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 2v41_1_H DATA FIRST_RESID 2 DATA SEQUENCE GITLGEVFPN FEADSTIGKL KFHDWLGNSW GVLFSHPRDF TPVSTTELGR DATA SEQUENCE VIQLEGDFKK RGVKLIALSC DNVADHKEWS EDVKCLSGVK GDMPYPIIAD DATA SEQUENCE ETRELAVKLG MVDPDERTST GMPLTCRAVF IIGPDKKLKL SILYPATTGR DATA SEQUENCE NFSEILRVID SLQLTAQKKV ATPADWQPGD RCMVVPGVSA EEAKTLFPNM DATA SEQUENCE EVKAVPSGKG YLRYTPQPKS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.905 174.900 0.008 0.000 0.946 2 G CA 0.000 45.116 45.100 0.026 0.000 0.502 3 I N 2.023 122.615 120.570 0.036 0.000 2.336 3 I HA 0.802 4.971 4.170 -0.001 0.000 0.292 3 I C 0.393 176.575 176.117 0.107 0.000 0.991 3 I CA -0.411 60.898 61.300 0.015 0.000 1.227 3 I CB 1.738 39.650 38.000 -0.146 0.000 1.366 3 I HN 0.318 nan 8.210 nan 0.000 0.466 4 T N 5.145 119.747 114.554 0.081 0.000 2.944 4 T HA 0.508 4.858 4.350 -0.001 0.000 0.284 4 T C 0.174 174.945 174.700 0.117 0.000 1.010 4 T CA -0.979 61.178 62.100 0.095 0.000 1.025 4 T CB 1.273 70.178 68.868 0.061 0.000 1.079 4 T HN 0.559 nan 8.240 nan 0.000 0.516 5 L N 1.703 122.994 121.223 0.112 0.000 2.490 5 L HA 0.385 4.724 4.340 -0.001 0.000 0.274 5 L C 1.771 178.695 176.870 0.090 0.000 1.201 5 L CA 0.738 55.647 54.840 0.115 0.000 0.869 5 L CB -0.260 41.858 42.059 0.098 0.000 1.123 5 L HN 1.239 nan 8.230 nan 0.000 0.484 6 G N 1.849 110.706 108.800 0.095 0.000 2.179 6 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.260 6 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.260 6 G C 0.241 175.185 174.900 0.073 0.000 0.977 6 G CA 0.312 45.454 45.100 0.070 0.000 0.641 6 G HN 0.714 nan 8.290 nan 0.000 0.533 7 E N 0.368 120.626 120.200 0.097 0.000 2.354 7 E HA 0.428 4.778 4.350 -0.001 0.000 0.269 7 E C 0.627 177.300 176.600 0.121 0.000 1.036 7 E CA -0.588 55.863 56.400 0.086 0.000 0.876 7 E CB 0.812 30.550 29.700 0.065 0.000 1.009 7 E HN 0.129 nan 8.360 nan 0.000 0.416 8 V N 6.026 126.000 119.914 0.101 0.000 2.421 8 V HA -0.031 4.088 4.120 -0.001 0.000 0.271 8 V C 0.281 176.501 176.094 0.211 0.000 1.031 8 V CA 0.210 62.595 62.300 0.141 0.000 1.032 8 V CB -0.571 31.321 31.823 0.115 0.000 1.009 8 V HN 0.572 nan 8.190 nan 0.000 0.477 9 F N 8.345 128.393 119.950 0.163 0.000 2.563 9 F HA 0.276 4.803 4.527 -0.000 0.000 0.363 9 F C -1.563 174.439 175.800 0.336 0.000 1.123 9 F CA -1.650 56.491 58.000 0.235 0.000 1.307 9 F CB 0.638 39.824 39.000 0.309 0.000 1.115 9 F HN 0.378 nan 8.300 nan 0.000 0.592 10 P HA -0.067 nan 4.420 nan 0.000 0.265 10 P C -0.950 176.494 177.300 0.241 0.000 1.187 10 P CA 0.206 63.355 63.100 0.081 0.000 0.766 10 P CB 0.378 32.035 31.700 -0.072 0.000 0.820 11 N N 3.146 121.781 118.700 -0.109 0.000 3.083 11 N HA 0.135 4.875 4.740 -0.001 0.000 0.260 11 N C -0.984 174.446 175.510 -0.134 0.000 1.163 11 N CA -0.537 52.275 53.050 -0.397 0.000 1.060 11 N CB -0.869 37.160 38.487 -0.763 0.000 1.345 11 N HN 0.171 nan 8.380 nan 0.000 0.515 12 F N -0.319 119.649 119.950 0.030 0.000 2.389 12 F HA 0.521 5.047 4.527 -0.001 0.000 0.337 12 F C 0.591 176.402 175.800 0.019 0.000 1.112 12 F CA -0.904 57.085 58.000 -0.019 0.000 1.192 12 F CB 0.685 39.638 39.000 -0.080 0.000 1.185 12 F HN 0.005 nan 8.300 nan 0.000 0.552 13 E N 1.559 121.873 120.200 0.190 0.000 2.227 13 E HA 0.609 4.959 4.350 -0.001 0.000 0.282 13 E C -0.854 175.886 176.600 0.235 0.000 1.015 13 E CA -0.570 55.914 56.400 0.141 0.000 0.823 13 E CB 1.596 31.341 29.700 0.076 0.000 1.081 13 E HN 0.919 nan 8.360 nan 0.000 0.396 14 A N 3.558 126.501 122.820 0.204 0.000 2.566 14 A HA 0.378 4.698 4.320 -0.001 0.000 0.292 14 A C -1.153 176.478 177.584 0.079 0.000 1.112 14 A CA -0.794 51.334 52.037 0.153 0.000 0.707 14 A CB 1.716 20.840 19.000 0.207 0.000 1.302 14 A HN 0.558 nan 8.150 nan 0.000 0.409 15 D N 0.415 120.844 120.400 0.049 0.000 2.210 15 D HA 0.653 5.293 4.640 -0.001 0.000 0.249 15 D C 0.030 176.357 176.300 0.044 0.000 1.062 15 D CA 0.819 54.842 54.000 0.039 0.000 0.891 15 D CB 1.325 42.142 40.800 0.029 0.000 1.186 15 D HN 0.828 nan 8.370 nan 0.000 0.432 16 S N -0.162 115.564 115.700 0.045 0.000 2.643 16 S HA 0.266 4.735 4.470 -0.001 0.000 0.270 16 S C 0.972 175.609 174.600 0.061 0.000 1.166 16 S CA -0.119 58.108 58.200 0.045 0.000 0.815 16 S CB 0.763 63.948 63.200 -0.025 0.000 1.139 16 S HN 0.371 nan 8.310 nan 0.000 0.472 17 T N -0.605 113.987 114.554 0.064 0.000 2.946 17 T HA -0.094 4.255 4.350 -0.001 0.000 0.271 17 T C 1.558 176.281 174.700 0.039 0.000 1.104 17 T CA 1.554 63.688 62.100 0.058 0.000 1.114 17 T CB -1.124 67.763 68.868 0.031 0.000 0.867 17 T HN 0.941 nan 8.240 nan 0.000 0.513 18 I N -2.286 118.305 120.570 0.033 0.000 3.928 18 I HA 0.622 4.792 4.170 -0.001 0.000 0.335 18 I C 1.036 177.183 176.117 0.049 0.000 1.325 18 I CA -0.326 61.003 61.300 0.048 0.000 1.107 18 I CB -0.542 37.504 38.000 0.077 0.000 1.014 18 I HN 0.419 nan 8.210 nan 0.000 0.400 19 G N 2.030 110.855 108.800 0.041 0.000 2.660 19 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.247 19 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.247 19 G C -0.835 174.088 174.900 0.038 0.000 1.328 19 G CA -0.751 44.373 45.100 0.041 0.000 0.884 19 G HN 0.348 nan 8.290 nan 0.000 0.531 20 K N -0.240 120.184 120.400 0.041 0.000 2.382 20 K HA 0.558 4.877 4.320 -0.001 0.000 0.275 20 K C 0.253 176.883 176.600 0.051 0.000 1.009 20 K CA 0.277 56.590 56.287 0.043 0.000 0.970 20 K CB 0.662 33.186 32.500 0.041 0.000 0.934 20 K HN 1.125 nan 8.250 nan 0.000 0.479 21 L N -1.016 120.237 121.223 0.050 0.000 2.466 21 L HA 0.627 4.967 4.340 -0.001 0.000 0.258 21 L C -1.067 175.833 176.870 0.051 0.000 0.973 21 L CA -0.969 53.908 54.840 0.061 0.000 0.826 21 L CB 1.879 43.944 42.059 0.011 0.000 1.372 21 L HN 0.254 nan 8.230 nan 0.000 0.409 22 K N 1.280 121.717 120.400 0.061 0.000 2.213 22 K HA 0.434 4.753 4.320 -0.001 0.000 0.270 22 K C 0.267 176.890 176.600 0.038 0.000 1.002 22 K CA -0.543 55.750 56.287 0.010 0.000 0.868 22 K CB 0.889 33.399 32.500 0.017 0.000 1.093 22 K HN 0.572 nan 8.250 nan 0.000 0.454 23 F N 3.458 123.190 119.950 -0.364 0.000 2.102 23 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 23 F C 1.407 177.277 175.800 0.117 0.000 1.105 23 F CA 1.948 59.752 58.000 -0.327 0.000 1.239 23 F CB -0.107 38.325 39.000 -0.946 0.000 0.991 23 F HN 0.797 nan 8.300 nan 0.000 0.474 24 H N -1.494 117.502 119.070 -0.124 0.000 2.457 24 H HA -0.125 4.431 4.556 -0.001 0.000 0.294 24 H C 1.573 176.838 175.328 -0.105 0.000 1.064 24 H CA 0.734 56.687 56.048 -0.159 0.000 1.330 24 H CB 0.039 29.759 29.762 -0.071 0.000 1.395 24 H HN 0.224 nan 8.280 nan 0.000 0.541 25 D N 0.205 120.661 120.400 0.094 0.000 2.117 25 D HA -0.142 4.497 4.640 -0.001 0.000 0.198 25 D C 1.893 178.229 176.300 0.060 0.000 0.982 25 D CA 0.686 54.722 54.000 0.061 0.000 0.828 25 D CB -0.355 40.488 40.800 0.072 0.000 0.967 25 D HN 0.450 nan 8.370 nan 0.000 0.464 26 W N 0.648 121.904 121.300 -0.072 0.000 2.418 26 W HA -0.048 4.611 4.660 -0.001 0.000 0.292 26 W C 1.851 178.299 176.519 -0.118 0.000 1.213 26 W CA 0.455 57.763 57.345 -0.062 0.000 1.283 26 W CB -0.295 29.161 29.460 -0.006 0.000 1.119 26 W HN -0.109 nan 8.180 nan 0.000 0.542 27 L N 1.034 122.138 121.223 -0.199 0.000 2.056 27 L HA 0.136 4.475 4.340 -0.001 0.000 0.207 27 L C 2.037 178.658 176.870 -0.415 0.000 1.078 27 L CA 2.299 56.865 54.840 -0.456 0.000 0.749 27 L CB -1.414 40.371 42.059 -0.456 0.000 0.901 27 L HN 0.308 nan 8.230 nan 0.000 0.433 28 G N -0.688 107.944 108.800 -0.280 0.000 2.569 28 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.259 28 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.259 28 G C 0.230 175.006 174.900 -0.206 0.000 1.263 28 G CA 0.243 45.216 45.100 -0.212 0.000 0.928 28 G HN 0.399 nan 8.290 nan 0.000 0.572 29 N N 0.865 119.467 118.700 -0.164 0.000 3.303 29 N HA 0.458 5.198 4.740 -0.001 0.000 0.304 29 N C -0.166 175.262 175.510 -0.137 0.000 1.302 29 N CA 0.936 53.896 53.050 -0.150 0.000 1.213 29 N CB -0.161 38.263 38.487 -0.105 0.000 1.481 29 N HN 0.936 nan 8.380 nan 0.000 0.546 30 S N 0.400 115.997 115.700 -0.172 0.000 2.546 30 S HA 0.485 4.954 4.470 -0.001 0.000 0.274 30 S C -0.845 173.696 174.600 -0.098 0.000 1.121 30 S CA -0.776 57.369 58.200 -0.092 0.000 0.887 30 S CB 0.407 63.538 63.200 -0.114 0.000 1.094 30 S HN 0.268 nan 8.310 nan 0.000 0.474 31 W N 1.982 123.240 121.300 -0.069 0.000 2.170 31 W HA 0.492 5.152 4.660 -0.000 0.000 0.342 31 W C 1.063 177.566 176.519 -0.026 0.000 1.294 31 W CA 1.024 58.349 57.345 -0.033 0.000 1.246 31 W CB 0.317 29.784 29.460 0.012 0.000 1.156 31 W HN 0.929 nan 8.180 nan 0.000 0.572 32 G N 0.168 109.117 108.800 0.249 0.000 2.733 32 G HA2 0.588 4.548 3.960 -0.001 0.000 0.297 32 G HA3 0.588 4.548 3.960 -0.001 0.000 0.297 32 G C -2.284 172.763 174.900 0.245 0.000 1.422 32 G CA -0.869 44.355 45.100 0.207 0.000 0.942 32 G HN 0.293 nan 8.290 nan 0.000 0.510 33 V N 2.071 122.133 119.914 0.246 0.000 2.380 33 V HA 0.414 4.534 4.120 -0.001 0.000 0.286 33 V C -0.591 175.694 176.094 0.318 0.000 1.015 33 V CA -0.669 61.764 62.300 0.223 0.000 0.834 33 V CB 1.252 33.123 31.823 0.079 0.000 1.009 33 V HN 0.754 nan 8.190 nan 0.000 0.428 34 L N 7.605 129.037 121.223 0.348 0.000 2.264 34 L HA 0.797 5.137 4.340 -0.001 0.000 0.289 34 L C -0.755 176.365 176.870 0.416 0.000 1.044 34 L CA 0.141 55.183 54.840 0.336 0.000 0.807 34 L CB 0.722 42.929 42.059 0.246 0.000 1.192 34 L HN 0.557 nan 8.230 nan 0.000 0.425 35 F N 2.591 122.603 119.950 0.102 0.000 2.576 35 F HA 0.897 5.423 4.527 -0.001 0.000 0.313 35 F C -0.382 175.486 175.800 0.113 0.000 1.078 35 F CA -0.778 57.273 58.000 0.085 0.000 0.921 35 F CB 1.021 40.051 39.000 0.049 0.000 1.232 35 F HN 0.555 nan 8.300 nan 0.000 0.459 36 S N 1.492 117.276 115.700 0.141 0.000 2.689 36 S HA 0.815 5.285 4.470 -0.001 0.000 0.306 36 S C -1.274 173.434 174.600 0.180 0.000 1.104 36 S CA -0.515 57.708 58.200 0.039 0.000 0.973 36 S CB 1.739 64.946 63.200 0.012 0.000 1.121 36 S HN 1.196 nan 8.310 nan 0.000 0.523 37 H N -1.844 117.253 119.070 0.044 0.000 3.012 37 H HA 0.475 5.031 4.556 -0.000 0.000 0.367 37 H C -3.164 172.177 175.328 0.021 0.000 1.211 37 H CA -1.846 54.248 56.048 0.077 0.000 1.139 37 H CB 0.603 30.448 29.762 0.137 0.000 1.838 37 H HN 0.307 nan 8.280 nan 0.000 0.550 38 P HA -0.070 nan 4.420 nan 0.000 0.214 38 P C 0.140 177.378 177.300 -0.104 0.000 1.163 38 P CA 1.510 64.588 63.100 -0.037 0.000 0.883 38 P CB 0.367 32.079 31.700 0.021 0.000 0.788 39 R N -1.262 119.205 120.500 -0.055 0.000 2.643 39 R HA 0.288 4.628 4.340 -0.001 0.000 0.269 39 R C -1.258 174.926 176.300 -0.193 0.000 1.037 39 R CA -0.579 55.459 56.100 -0.105 0.000 0.894 39 R CB 0.907 31.164 30.300 -0.071 0.000 1.238 39 R HN -0.214 nan 8.270 nan 0.000 0.459 40 D N 2.483 122.649 120.400 -0.390 0.000 2.377 40 D HA 0.180 4.820 4.640 -0.001 0.000 0.245 40 D C 0.123 175.876 176.300 -0.911 0.000 1.196 40 D CA 0.253 53.572 54.000 -1.135 0.000 0.962 40 D CB 0.150 40.340 40.800 -1.016 0.000 1.127 40 D HN 0.517 nan 8.370 nan 0.000 0.471 41 F N -1.578 117.592 119.950 -1.301 0.000 3.067 41 F HA -0.225 4.301 4.527 -0.001 0.000 0.279 41 F C 0.668 176.312 175.800 -0.260 0.000 0.945 41 F CA 0.547 58.234 58.000 -0.521 0.000 0.948 41 F CB -2.579 36.294 39.000 -0.210 0.000 0.898 41 F HN 0.155 nan 8.300 nan 0.000 0.746 42 T N -2.591 111.867 114.554 -0.161 0.000 2.912 42 T HA 0.628 4.978 4.350 -0.001 0.000 0.288 42 T C -1.263 173.504 174.700 0.113 0.000 1.030 42 T CA -1.599 60.504 62.100 0.003 0.000 1.020 42 T CB 3.101 71.959 68.868 -0.016 0.000 1.056 42 T HN -0.150 nan 8.240 nan 0.000 0.480 43 P HA -0.025 nan 4.420 nan 0.000 0.213 43 P C 1.737 179.135 177.300 0.163 0.000 1.169 43 P CA 0.581 63.772 63.100 0.152 0.000 0.885 43 P CB -0.206 31.561 31.700 0.112 0.000 0.779 44 V N 0.746 120.745 119.914 0.141 0.000 2.469 44 V HA -0.209 3.911 4.120 -0.001 0.000 0.251 44 V C 2.707 178.920 176.094 0.198 0.000 1.064 44 V CA 2.362 64.754 62.300 0.155 0.000 1.066 44 V CB -1.523 30.384 31.823 0.140 0.000 0.667 44 V HN 0.172 nan 8.190 nan 0.000 0.461 45 S N -0.295 115.532 115.700 0.212 0.000 2.383 45 S HA -0.173 4.296 4.470 -0.001 0.000 0.227 45 S C 2.082 176.913 174.600 0.385 0.000 1.026 45 S CA 1.801 60.157 58.200 0.261 0.000 0.981 45 S CB -0.367 62.924 63.200 0.152 0.000 0.818 45 S HN 0.733 nan 8.310 nan 0.000 0.472 46 T N 2.200 117.029 114.554 0.459 0.000 2.708 46 T HA -0.140 4.210 4.350 -0.001 0.000 0.266 46 T C 2.412 177.195 174.700 0.138 0.000 1.037 46 T CA 1.843 64.150 62.100 0.345 0.000 1.146 46 T CB -1.099 67.980 68.868 0.352 0.000 0.865 46 T HN 0.741 nan 8.240 nan 0.000 0.435 47 T N 0.966 115.607 114.554 0.146 0.000 2.778 47 T HA -0.160 4.190 4.350 -0.001 0.000 0.269 47 T C 1.727 176.473 174.700 0.076 0.000 1.050 47 T CA 1.449 63.608 62.100 0.099 0.000 1.137 47 T CB -0.372 68.565 68.868 0.115 0.000 0.860 47 T HN 0.506 nan 8.240 nan 0.000 0.468 48 E N 0.532 120.809 120.200 0.128 0.000 2.042 48 E HA 0.108 4.457 4.350 -0.001 0.000 0.189 48 E C 2.172 178.699 176.600 -0.122 0.000 0.974 48 E CA 0.784 57.244 56.400 0.099 0.000 0.806 48 E CB -0.172 29.742 29.700 0.357 0.000 0.769 48 E HN 0.363 nan 8.360 nan 0.000 0.451 49 L N 0.628 121.870 121.223 0.033 0.000 2.201 49 L HA -0.064 4.276 4.340 -0.001 0.000 0.212 49 L C 2.349 179.202 176.870 -0.027 0.000 1.105 49 L CA 1.416 56.288 54.840 0.053 0.000 0.775 49 L CB -0.562 41.507 42.059 0.017 0.000 0.913 49 L HN 0.179 nan 8.230 nan 0.000 0.440 50 G N -0.749 107.996 108.800 -0.091 0.000 2.418 50 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.217 50 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.217 50 G C 1.797 176.642 174.900 -0.091 0.000 1.158 50 G CA 0.704 45.750 45.100 -0.089 0.000 0.771 50 G HN 0.217 nan 8.290 nan 0.000 0.545 51 R N 0.365 120.774 120.500 -0.152 0.000 2.090 51 R HA 0.053 4.392 4.340 -0.001 0.000 0.228 51 R C 2.529 178.671 176.300 -0.264 0.000 1.110 51 R CA 1.252 57.231 56.100 -0.203 0.000 0.973 51 R CB -0.885 29.267 30.300 -0.247 0.000 0.869 51 R HN 0.219 nan 8.270 nan 0.000 0.440 52 V N 0.915 120.586 119.914 -0.404 0.000 2.427 52 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 52 V C 2.324 178.437 176.094 0.033 0.000 1.051 52 V CA 1.739 63.870 62.300 -0.281 0.000 1.048 52 V CB -0.457 31.028 31.823 -0.562 0.000 0.666 52 V HN 0.282 nan 8.190 nan 0.000 0.456 53 I N -0.044 120.588 120.570 0.104 0.000 2.151 53 I HA -0.360 3.810 4.170 -0.001 0.000 0.243 53 I C 2.715 178.867 176.117 0.058 0.000 1.080 53 I CA 1.901 63.270 61.300 0.115 0.000 1.339 53 I CB -0.471 37.537 38.000 0.012 0.000 1.039 53 I HN 0.406 nan 8.210 nan 0.000 0.409 54 Q N 0.273 120.080 119.800 0.011 0.000 2.167 54 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 54 Q C 1.949 177.961 176.000 0.020 0.000 0.970 54 Q CA 1.103 56.908 55.803 0.003 0.000 0.855 54 Q CB -0.003 28.724 28.738 -0.019 0.000 0.911 54 Q HN 0.547 nan 8.270 nan 0.000 0.438 55 L N 0.964 122.214 121.223 0.045 0.000 2.627 55 L HA -0.011 4.329 4.340 -0.001 0.000 0.232 55 L C 1.905 178.886 176.870 0.184 0.000 1.150 55 L CA -0.061 54.816 54.840 0.061 0.000 0.917 55 L CB -0.062 42.029 42.059 0.055 0.000 1.104 55 L HN 0.204 nan 8.230 nan 0.000 0.445 56 E N 0.868 121.179 120.200 0.185 0.000 2.150 56 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 56 E C 2.096 178.797 176.600 0.168 0.000 0.985 56 E CA 1.512 58.051 56.400 0.232 0.000 0.814 56 E CB -0.373 29.438 29.700 0.185 0.000 0.752 56 E HN 0.262 nan 8.360 nan 0.000 0.466 57 G N 0.555 109.406 108.800 0.086 0.000 2.442 57 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.219 57 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.219 57 G C 1.370 176.277 174.900 0.011 0.000 1.141 57 G CA 1.034 46.159 45.100 0.042 0.000 0.763 57 G HN 0.299 nan 8.290 nan 0.000 0.554 58 D N 0.058 120.431 120.400 -0.045 0.000 2.149 58 D HA -0.032 4.608 4.640 -0.001 0.000 0.201 58 D C 2.183 178.363 176.300 -0.200 0.000 0.972 58 D CA 0.569 54.466 54.000 -0.171 0.000 0.835 58 D CB -0.119 40.501 40.800 -0.299 0.000 0.966 58 D HN 0.340 nan 8.370 nan 0.000 0.476 59 F N 1.537 121.477 119.950 -0.016 0.000 2.186 59 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 59 F C 2.503 178.305 175.800 0.002 0.000 1.090 59 F CA 0.784 58.779 58.000 -0.008 0.000 1.307 59 F CB -0.205 38.796 39.000 0.002 0.000 1.019 59 F HN -0.202 nan 8.300 nan 0.000 0.489 60 K N 0.319 120.829 120.400 0.183 0.000 2.148 60 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 60 K C 2.062 178.695 176.600 0.055 0.000 1.050 60 K CA 0.836 57.188 56.287 0.109 0.000 0.942 60 K CB 0.084 32.639 32.500 0.093 0.000 0.724 60 K HN -0.086 nan 8.250 nan 0.000 0.446 61 K N 0.669 121.084 120.400 0.026 0.000 2.211 61 K HA -0.127 4.193 4.320 -0.001 0.000 0.204 61 K C 1.596 178.188 176.600 -0.014 0.000 1.047 61 K CA 1.268 57.553 56.287 -0.004 0.000 0.935 61 K CB -0.048 32.434 32.500 -0.030 0.000 0.728 61 K HN 0.195 nan 8.250 nan 0.000 0.452 62 R N -0.405 120.086 120.500 -0.014 0.000 2.356 62 R HA 0.094 4.434 4.340 -0.001 0.000 0.234 62 R C 0.762 177.051 176.300 -0.017 0.000 0.929 62 R CA 0.439 56.511 56.100 -0.047 0.000 1.084 62 R CB 0.189 30.437 30.300 -0.088 0.000 1.105 62 R HN 0.229 nan 8.270 nan 0.000 0.515 63 G N 0.990 109.811 108.800 0.035 0.000 2.283 63 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.280 63 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.280 63 G C -0.018 174.955 174.900 0.122 0.000 1.029 63 G CA 0.253 45.396 45.100 0.072 0.000 0.840 63 G HN 0.180 nan 8.290 nan 0.000 0.505 64 V N 0.500 120.497 119.914 0.138 0.000 2.347 64 V HA 0.370 4.490 4.120 -0.001 0.000 0.280 64 V C 0.667 176.854 176.094 0.155 0.000 1.021 64 V CA -0.728 61.691 62.300 0.198 0.000 0.847 64 V CB 1.556 33.544 31.823 0.275 0.000 0.990 64 V HN 0.323 nan 8.190 nan 0.000 0.444 65 K N 4.906 125.372 120.400 0.110 0.000 2.174 65 K HA 0.651 4.971 4.320 -0.001 0.000 0.275 65 K C -1.005 175.734 176.600 0.231 0.000 1.015 65 K CA -0.406 55.938 56.287 0.095 0.000 0.933 65 K CB 1.305 33.716 32.500 -0.148 0.000 1.025 65 K HN 0.464 nan 8.250 nan 0.000 0.463 66 L N 3.860 125.258 121.223 0.291 0.000 2.346 66 L HA 0.625 4.964 4.340 -0.001 0.000 0.274 66 L C -0.590 176.504 176.870 0.373 0.000 1.007 66 L CA -0.749 54.215 54.840 0.206 0.000 0.818 66 L CB 1.589 43.566 42.059 -0.137 0.000 1.284 66 L HN 0.586 nan 8.230 nan 0.000 0.424 67 I N 1.848 122.568 120.570 0.250 0.000 2.610 67 I HA 0.675 4.845 4.170 -0.001 0.000 0.289 67 I C -0.732 175.232 176.117 -0.255 0.000 1.163 67 I CA -0.249 61.070 61.300 0.030 0.000 1.044 67 I CB 1.723 39.606 38.000 -0.196 0.000 1.251 67 I HN 0.722 nan 8.210 nan 0.000 0.424 68 A N 7.129 129.697 122.820 -0.420 0.000 2.252 68 A HA 0.903 5.223 4.320 -0.001 0.000 0.305 68 A C -1.317 176.029 177.584 -0.396 0.000 1.097 68 A CA -0.573 50.989 52.037 -0.791 0.000 0.849 68 A CB 1.356 20.104 19.000 -0.421 0.000 1.142 68 A HN 0.797 nan 8.150 nan 0.000 0.499 69 L N 0.493 121.522 121.223 -0.323 0.000 2.611 69 L HA 0.574 4.913 4.340 -0.001 0.000 0.260 69 L C -0.356 176.311 176.870 -0.338 0.000 0.924 69 L CA -0.029 54.660 54.840 -0.252 0.000 0.901 69 L CB 1.924 43.853 42.059 -0.216 0.000 1.369 69 L HN 1.097 nan 8.230 nan 0.000 0.415 70 S N 1.519 117.056 115.700 -0.272 0.000 2.732 70 S HA 0.415 4.885 4.470 -0.001 0.000 0.293 70 S C 0.293 174.834 174.600 -0.099 0.000 1.159 70 S CA -0.595 57.413 58.200 -0.319 0.000 0.847 70 S CB 1.523 64.386 63.200 -0.562 0.000 1.169 70 S HN 0.694 nan 8.310 nan 0.000 0.501 71 C N 1.459 120.688 119.300 -0.118 0.000 2.539 71 C HA 0.252 4.712 4.460 -0.001 0.000 0.271 71 C C 0.647 175.585 174.990 -0.086 0.000 1.412 71 C CA -0.279 58.686 59.018 -0.087 0.000 1.729 71 C CB -1.925 25.764 27.740 -0.086 0.000 1.739 71 C HN 0.645 nan 8.230 nan 0.000 0.570 72 D N 2.077 122.416 120.400 -0.102 0.000 2.354 72 D HA 0.117 4.756 4.640 -0.001 0.000 0.247 72 D C -0.008 176.079 176.300 -0.355 0.000 1.138 72 D CA 0.196 54.070 54.000 -0.210 0.000 0.958 72 D CB 0.647 41.296 40.800 -0.252 0.000 1.144 72 D HN 0.454 nan 8.370 nan 0.000 0.458 73 N N -1.288 117.233 118.700 -0.297 0.000 2.424 73 N HA -0.016 4.723 4.740 -0.001 0.000 0.257 73 N C 0.697 175.995 175.510 -0.352 0.000 1.250 73 N CA -0.534 52.374 53.050 -0.236 0.000 0.946 73 N CB 0.594 39.015 38.487 -0.110 0.000 1.175 73 N HN 0.073 nan 8.380 nan 0.000 0.477 74 V N 0.110 119.931 119.914 -0.155 0.000 2.515 74 V HA -0.171 3.948 4.120 -0.001 0.000 0.250 74 V C 2.331 178.425 176.094 -0.001 0.000 1.058 74 V CA 2.120 64.398 62.300 -0.036 0.000 1.064 74 V CB -1.412 30.439 31.823 0.047 0.000 0.675 74 V HN 0.879 nan 8.190 nan 0.000 0.461 75 A N 0.018 122.832 122.820 -0.010 0.000 1.908 75 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 75 A C 1.982 179.608 177.584 0.071 0.000 1.181 75 A CA 2.284 54.342 52.037 0.036 0.000 0.627 75 A CB -0.578 18.441 19.000 0.032 0.000 0.818 75 A HN 0.535 nan 8.150 nan 0.000 0.445 76 D N -1.322 119.093 120.400 0.025 0.000 2.149 76 D HA -0.043 4.597 4.640 -0.001 0.000 0.201 76 D C 1.682 178.026 176.300 0.074 0.000 0.972 76 D CA 1.192 55.249 54.000 0.094 0.000 0.835 76 D CB -0.547 40.287 40.800 0.058 0.000 0.966 76 D HN 0.743 nan 8.370 nan 0.000 0.476 77 H N 0.616 119.731 119.070 0.075 0.000 2.319 77 H HA -0.052 4.504 4.556 -0.001 0.000 0.297 77 H C 1.977 177.360 175.328 0.093 0.000 1.097 77 H CA 1.125 57.246 56.048 0.121 0.000 1.285 77 H CB 0.280 30.100 29.762 0.097 0.000 1.368 77 H HN 0.030 nan 8.280 nan 0.000 0.495 78 K N 0.410 120.928 120.400 0.196 0.000 2.148 78 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 78 K C 2.125 178.792 176.600 0.112 0.000 1.050 78 K CA 1.009 57.364 56.287 0.112 0.000 0.942 78 K CB 0.055 32.608 32.500 0.088 0.000 0.724 78 K HN 0.398 nan 8.250 nan 0.000 0.446 79 E N -0.052 120.257 120.200 0.181 0.000 2.028 79 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 79 E C 1.793 178.560 176.600 0.278 0.000 0.988 79 E CA 0.999 57.551 56.400 0.253 0.000 0.799 79 E CB -0.110 29.839 29.700 0.416 0.000 0.755 79 E HN 0.357 nan 8.360 nan 0.000 0.447 80 W N 1.589 122.869 121.300 -0.034 0.000 2.374 80 W HA -0.120 4.539 4.660 -0.001 0.000 0.288 80 W C 2.211 178.682 176.519 -0.081 0.000 1.218 80 W CA 1.544 58.768 57.345 -0.201 0.000 1.245 80 W CB -0.468 28.504 29.460 -0.813 0.000 1.126 80 W HN -0.036 nan 8.180 nan 0.000 0.545 81 S N 0.731 116.299 115.700 -0.219 0.000 2.392 81 S HA -0.255 4.214 4.470 -0.001 0.000 0.232 81 S C 1.557 176.002 174.600 -0.258 0.000 1.041 81 S CA 1.763 59.752 58.200 -0.352 0.000 1.026 81 S CB -0.428 62.654 63.200 -0.197 0.000 0.845 81 S HN 0.293 nan 8.310 nan 0.000 0.465 82 E N 1.285 121.421 120.200 -0.108 0.000 2.118 82 E HA -0.130 4.220 4.350 -0.001 0.000 0.195 82 E C 1.602 178.162 176.600 -0.067 0.000 0.992 82 E CA 0.992 57.358 56.400 -0.057 0.000 0.804 82 E CB -0.470 29.243 29.700 0.021 0.000 0.741 82 E HN 0.487 nan 8.360 nan 0.000 0.458 83 D N -0.169 120.189 120.400 -0.070 0.000 2.149 83 D HA -0.077 4.562 4.640 -0.001 0.000 0.201 83 D C 2.129 178.329 176.300 -0.166 0.000 0.972 83 D CA 0.518 54.494 54.000 -0.039 0.000 0.835 83 D CB -0.166 40.721 40.800 0.145 0.000 0.966 83 D HN 0.006 nan 8.370 nan 0.000 0.476 84 V N 1.209 120.882 119.914 -0.402 0.000 2.261 84 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 84 V C 2.330 178.287 176.094 -0.228 0.000 1.047 84 V CA 1.558 63.613 62.300 -0.407 0.000 1.015 84 V CB -0.390 31.036 31.823 -0.662 0.000 0.642 84 V HN 0.156 nan 8.190 nan 0.000 0.446 85 K N -0.807 119.464 120.400 -0.214 0.000 2.113 85 K HA -0.259 4.061 4.320 -0.001 0.000 0.208 85 K C 2.295 178.843 176.600 -0.087 0.000 1.047 85 K CA 1.840 58.044 56.287 -0.138 0.000 0.928 85 K CB -0.590 31.835 32.500 -0.126 0.000 0.716 85 K HN 0.602 nan 8.250 nan 0.000 0.446 86 C N 1.121 120.376 119.300 -0.074 0.000 2.496 86 C HA -0.034 4.425 4.460 -0.001 0.000 0.281 86 C C 2.390 177.363 174.990 -0.028 0.000 1.250 86 C CA 0.307 59.303 59.018 -0.037 0.000 1.717 86 C CB -0.978 26.752 27.740 -0.016 0.000 2.082 86 C HN 0.496 nan 8.230 nan 0.000 0.472 87 L N 1.911 123.117 121.223 -0.028 0.000 2.261 87 L HA -0.076 4.263 4.340 -0.001 0.000 0.216 87 L C 2.594 179.450 176.870 -0.023 0.000 1.114 87 L CA 2.694 57.527 54.840 -0.012 0.000 0.777 87 L CB -1.032 41.028 42.059 0.002 0.000 0.910 87 L HN 0.728 nan 8.230 nan 0.000 0.440 88 S N -0.887 114.786 115.700 -0.045 0.000 2.387 88 S HA 0.005 4.474 4.470 -0.001 0.000 0.226 88 S C 1.671 176.254 174.600 -0.028 0.000 1.026 88 S CA 1.043 59.218 58.200 -0.042 0.000 0.972 88 S CB -0.143 63.022 63.200 -0.060 0.000 0.814 88 S HN 0.671 nan 8.310 nan 0.000 0.477 89 G N -0.142 108.641 108.800 -0.027 0.000 2.175 89 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.244 89 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.244 89 G C 0.001 174.889 174.900 -0.020 0.000 0.982 89 G CA 0.027 45.116 45.100 -0.019 0.000 0.641 89 G HN 0.829 nan 8.290 nan 0.000 0.527 90 V N 2.001 121.898 119.914 -0.027 0.000 2.435 90 V HA 0.530 4.649 4.120 -0.001 0.000 0.290 90 V C 0.377 176.452 176.094 -0.031 0.000 1.030 90 V CA -1.163 61.122 62.300 -0.025 0.000 0.881 90 V CB 1.786 33.595 31.823 -0.022 0.000 0.983 90 V HN 0.173 nan 8.190 nan 0.000 0.445 91 K N 2.964 123.350 120.400 -0.023 0.000 2.218 91 K HA 0.718 5.037 4.320 -0.001 0.000 0.276 91 K C 0.477 177.060 176.600 -0.027 0.000 1.022 91 K CA 0.582 56.854 56.287 -0.024 0.000 0.946 91 K CB 1.410 33.900 32.500 -0.016 0.000 1.000 91 K HN 1.115 nan 8.250 nan 0.000 0.468 92 G N 2.383 111.164 108.800 -0.032 0.000 2.331 92 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.402 92 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.402 92 G C -1.586 173.286 174.900 -0.047 0.000 1.275 92 G CA -0.946 44.135 45.100 -0.031 0.000 1.003 92 G HN 0.457 nan 8.290 nan 0.000 0.500 93 D N 0.581 120.955 120.400 -0.044 0.000 2.329 93 D HA 0.503 5.143 4.640 -0.001 0.000 0.246 93 D C 1.146 177.389 176.300 -0.095 0.000 1.111 93 D CA -0.318 53.645 54.000 -0.061 0.000 0.941 93 D CB 0.456 41.232 40.800 -0.040 0.000 1.169 93 D HN 0.373 nan 8.370 nan 0.000 0.441 94 M N 2.426 121.937 119.600 -0.147 0.000 2.327 94 M HA 0.018 4.497 4.480 -0.001 0.000 0.353 94 M C -1.293 174.877 176.300 -0.216 0.000 1.539 94 M CA -0.732 54.409 55.300 -0.264 0.000 1.039 94 M CB 0.270 32.660 32.600 -0.350 0.000 1.967 94 M HN 0.212 nan 8.290 nan 0.000 0.459 95 P HA -0.021 nan 4.420 nan 0.000 0.241 95 P C -0.913 176.452 177.300 0.107 0.000 1.191 95 P CA 0.992 64.083 63.100 -0.015 0.000 0.771 95 P CB -0.027 31.721 31.700 0.080 0.000 0.929 96 Y N -2.191 118.145 120.300 0.060 0.000 2.588 96 Y HA 0.814 5.364 4.550 -0.001 0.000 0.343 96 Y C -3.092 172.832 175.900 0.040 0.000 1.065 96 Y CA -3.661 54.499 58.100 0.100 0.000 1.038 96 Y CB -0.069 38.464 38.460 0.122 0.000 1.297 96 Y HN -0.330 nan 8.280 nan 0.000 0.467 97 P HA 0.470 nan 4.420 nan 0.000 0.278 97 P C -0.842 176.473 177.300 0.025 0.000 1.266 97 P CA -0.407 62.719 63.100 0.044 0.000 0.807 97 P CB 1.709 33.395 31.700 -0.023 0.000 1.094 98 I N 0.981 121.493 120.570 -0.096 0.000 2.436 98 I HA 0.393 4.563 4.170 -0.001 0.000 0.289 98 I C 0.362 176.334 176.117 -0.242 0.000 1.010 98 I CA -0.956 60.193 61.300 -0.252 0.000 1.098 98 I CB 1.501 39.225 38.000 -0.460 0.000 1.266 98 I HN 0.140 nan 8.210 nan 0.000 0.434 99 I N 4.589 125.035 120.570 -0.206 0.000 2.519 99 I HA 0.293 4.462 4.170 -0.001 0.000 0.287 99 I C 0.711 176.881 176.117 0.089 0.000 1.047 99 I CA -0.184 61.071 61.300 -0.074 0.000 1.381 99 I CB 1.517 39.447 38.000 -0.115 0.000 1.417 99 I HN 0.672 nan 8.210 nan 0.000 0.540 100 A N 4.097 127.005 122.820 0.147 0.000 2.880 100 A HA 0.206 4.526 4.320 -0.001 0.000 0.328 100 A C 0.024 177.611 177.584 0.006 0.000 1.440 100 A CA -0.379 51.747 52.037 0.149 0.000 1.068 100 A CB -0.390 18.652 19.000 0.070 0.000 1.163 100 A HN 0.721 nan 8.150 nan 0.000 0.510 101 D N 1.927 122.306 120.400 -0.035 0.000 2.934 101 D HA 0.073 4.713 4.640 -0.001 0.000 0.237 101 D C 1.094 177.349 176.300 -0.075 0.000 1.158 101 D CA 0.248 54.195 54.000 -0.089 0.000 0.971 101 D CB 0.088 40.807 40.800 -0.136 0.000 1.123 101 D HN 0.659 nan 8.370 nan 0.000 0.467 102 E N -0.875 119.290 120.200 -0.059 0.000 2.204 102 E HA -0.127 4.223 4.350 -0.001 0.000 0.194 102 E C 1.719 178.287 176.600 -0.053 0.000 0.989 102 E CA 1.172 57.537 56.400 -0.058 0.000 0.824 102 E CB -0.001 29.668 29.700 -0.052 0.000 0.756 102 E HN 0.469 nan 8.360 nan 0.000 0.477 103 T N -1.569 112.953 114.554 -0.053 0.000 3.088 103 T HA 0.061 4.410 4.350 -0.001 0.000 0.259 103 T C 0.866 175.532 174.700 -0.057 0.000 1.122 103 T CA 0.154 62.224 62.100 -0.049 0.000 1.095 103 T CB 0.116 68.957 68.868 -0.045 0.000 0.930 103 T HN -0.017 nan 8.240 nan 0.000 0.508 104 R N 0.133 120.591 120.500 -0.071 0.000 3.963 104 R HA -0.168 4.172 4.340 -0.001 0.000 0.394 104 R C 1.005 177.252 176.300 -0.089 0.000 1.131 104 R CA 1.073 57.127 56.100 -0.077 0.000 1.059 104 R CB -2.416 27.849 30.300 -0.060 0.000 1.614 104 R HN 0.595 nan 8.270 nan 0.000 0.546 105 E N 0.130 120.272 120.200 -0.097 0.000 2.070 105 E HA -0.174 4.176 4.350 -0.001 0.000 0.197 105 E C 1.488 177.999 176.600 -0.148 0.000 1.004 105 E CA 1.855 58.191 56.400 -0.106 0.000 0.805 105 E CB -0.108 29.536 29.700 -0.093 0.000 0.744 105 E HN 0.457 nan 8.360 nan 0.000 0.451 106 L N -0.340 120.759 121.223 -0.207 0.000 2.209 106 L HA 0.027 4.366 4.340 -0.001 0.000 0.207 106 L C 2.463 179.217 176.870 -0.193 0.000 1.094 106 L CA 0.448 55.118 54.840 -0.283 0.000 0.790 106 L CB -0.353 41.422 42.059 -0.472 0.000 0.932 106 L HN 0.145 nan 8.230 nan 0.000 0.447 107 A N 0.247 122.983 122.820 -0.139 0.000 1.903 107 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 107 A C 2.313 179.862 177.584 -0.059 0.000 1.191 107 A CA 2.419 54.408 52.037 -0.080 0.000 0.638 107 A CB -0.874 18.084 19.000 -0.070 0.000 0.823 107 A HN 0.198 nan 8.150 nan 0.000 0.451 108 V N -0.225 119.646 119.914 -0.072 0.000 2.302 108 V HA -0.169 3.951 4.120 -0.001 0.000 0.243 108 V C 2.506 178.558 176.094 -0.070 0.000 1.036 108 V CA 2.269 64.535 62.300 -0.057 0.000 1.020 108 V CB -0.620 31.171 31.823 -0.054 0.000 0.657 108 V HN 0.709 nan 8.190 nan 0.000 0.453 109 K N 0.688 121.024 120.400 -0.106 0.000 2.044 109 K HA -0.145 4.175 4.320 -0.001 0.000 0.210 109 K C 1.702 178.208 176.600 -0.157 0.000 1.049 109 K CA 1.909 58.116 56.287 -0.134 0.000 0.927 109 K CB -0.393 32.005 32.500 -0.171 0.000 0.713 109 K HN 0.427 nan 8.250 nan 0.000 0.443 110 L N -0.057 121.062 121.223 -0.173 0.000 2.612 110 L HA 0.212 4.551 4.340 -0.001 0.000 0.230 110 L C 0.898 177.798 176.870 0.050 0.000 1.140 110 L CA 0.248 54.991 54.840 -0.161 0.000 0.896 110 L CB -0.452 41.437 42.059 -0.283 0.000 1.065 110 L HN 0.598 nan 8.230 nan 0.000 0.447 111 G N 2.116 110.931 108.800 0.025 0.000 2.305 111 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.287 111 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.287 111 G C 0.591 175.553 174.900 0.103 0.000 1.036 111 G CA 0.831 45.968 45.100 0.062 0.000 0.887 111 G HN 0.634 nan 8.290 nan 0.000 0.505 112 M N -1.826 117.837 119.600 0.104 0.000 2.771 112 M HA 0.583 5.063 4.480 -0.001 0.000 0.341 112 M C 0.088 176.417 176.300 0.049 0.000 1.226 112 M CA -0.573 54.791 55.300 0.107 0.000 0.955 112 M CB 0.727 33.435 32.600 0.180 0.000 1.318 112 M HN -0.112 nan 8.290 nan 0.000 0.514 113 V N 1.413 121.343 119.914 0.028 0.000 2.686 113 V HA 0.131 4.251 4.120 -0.001 0.000 0.295 113 V C -0.203 175.900 176.094 0.016 0.000 1.055 113 V CA -0.052 62.254 62.300 0.009 0.000 1.050 113 V CB 1.180 33.002 31.823 -0.002 0.000 0.984 113 V HN 0.415 nan 8.190 nan 0.000 0.482 114 D N 5.096 125.502 120.400 0.010 0.000 2.256 114 D HA 0.335 4.974 4.640 -0.001 0.000 0.250 114 D C -1.323 174.984 176.300 0.011 0.000 1.093 114 D CA -1.416 52.594 54.000 0.016 0.000 0.882 114 D CB 1.700 42.511 40.800 0.017 0.000 1.185 114 D HN 0.309 nan 8.370 nan 0.000 0.437 115 P HA 0.015 nan 4.420 nan 0.000 0.231 115 P C -0.171 177.132 177.300 0.006 0.000 1.168 115 P CA 0.837 63.941 63.100 0.008 0.000 0.779 115 P CB 0.575 32.281 31.700 0.009 0.000 0.844 116 D N -1.138 119.267 120.400 0.007 0.000 2.482 116 D HA 0.035 4.675 4.640 -0.001 0.000 0.251 116 D C 0.259 176.562 176.300 0.005 0.000 1.073 116 D CA 0.337 54.340 54.000 0.006 0.000 0.892 116 D CB 0.347 41.152 40.800 0.008 0.000 1.202 116 D HN 0.108 nan 8.370 nan 0.000 0.496 117 E N 2.148 122.352 120.200 0.006 0.000 2.044 117 E HA 0.365 4.715 4.350 -0.001 0.000 0.282 117 E C 0.050 176.648 176.600 -0.004 0.000 1.031 117 E CA 0.068 56.470 56.400 0.003 0.000 0.824 117 E CB 1.735 31.440 29.700 0.008 0.000 1.076 117 E HN 0.117 nan 8.360 nan 0.000 0.395 118 R N 0.203 120.699 120.500 -0.006 0.000 2.919 118 R HA 0.417 4.756 4.340 -0.001 0.000 0.260 118 R C 0.428 176.720 176.300 -0.013 0.000 1.067 118 R CA -0.673 55.420 56.100 -0.011 0.000 1.003 118 R CB 1.300 31.594 30.300 -0.010 0.000 1.192 118 R HN 0.494 nan 8.270 nan 0.000 0.488 119 T N -1.895 112.649 114.554 -0.017 0.000 2.754 119 T HA 0.012 4.362 4.350 -0.001 0.000 0.286 119 T C 1.364 176.057 174.700 -0.013 0.000 0.997 119 T CA -0.083 62.007 62.100 -0.017 0.000 0.982 119 T CB 1.104 69.960 68.868 -0.020 0.000 1.027 119 T HN 0.647 nan 8.240 nan 0.000 0.529 120 S N -0.290 115.402 115.700 -0.012 0.000 2.447 120 S HA -0.113 4.357 4.470 -0.001 0.000 0.233 120 S C 1.864 176.458 174.600 -0.010 0.000 1.006 120 S CA 1.118 59.312 58.200 -0.010 0.000 0.957 120 S CB -1.424 61.770 63.200 -0.010 0.000 0.773 120 S HN 1.008 nan 8.310 nan 0.000 0.507 121 T N -2.385 112.162 114.554 -0.012 0.000 3.129 121 T HA 0.481 4.831 4.350 -0.001 0.000 0.251 121 T C 1.380 176.072 174.700 -0.012 0.000 1.117 121 T CA 0.359 62.452 62.100 -0.012 0.000 1.034 121 T CB -0.247 68.613 68.868 -0.013 0.000 0.968 121 T HN 1.242 nan 8.240 nan 0.000 0.526 122 G N 1.837 110.630 108.800 -0.012 0.000 2.207 122 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.216 122 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.216 122 G C -0.150 174.741 174.900 -0.015 0.000 1.053 122 G CA -0.283 44.809 45.100 -0.012 0.000 0.764 122 G HN 0.418 nan 8.290 nan 0.000 0.495 123 M N -0.056 119.533 119.600 -0.018 0.000 2.318 123 M HA 0.393 4.873 4.480 -0.001 0.000 0.347 123 M C -2.170 174.116 176.300 -0.024 0.000 1.175 123 M CA -2.567 52.720 55.300 -0.022 0.000 1.075 123 M CB 0.641 33.225 32.600 -0.026 0.000 1.614 123 M HN -0.079 nan 8.290 nan 0.000 0.456 124 P HA 0.370 nan 4.420 nan 0.000 0.270 124 P C -0.872 176.408 177.300 -0.034 0.000 1.223 124 P CA -0.114 62.970 63.100 -0.026 0.000 0.785 124 P CB 0.564 32.248 31.700 -0.027 0.000 0.923 125 L N -0.243 120.961 121.223 -0.032 0.000 2.376 125 L HA 0.513 4.853 4.340 -0.001 0.000 0.258 125 L C 0.683 177.532 176.870 -0.036 0.000 1.013 125 L CA -0.898 53.917 54.840 -0.043 0.000 0.822 125 L CB 2.242 44.277 42.059 -0.040 0.000 1.388 125 L HN 0.340 nan 8.230 nan 0.000 0.413 126 T N -2.291 112.233 114.554 -0.051 0.000 2.816 126 T HA 0.379 4.729 4.350 -0.001 0.000 0.282 126 T C 0.486 175.185 174.700 -0.001 0.000 0.993 126 T CA -0.719 61.364 62.100 -0.029 0.000 0.994 126 T CB 1.228 70.067 68.868 -0.048 0.000 1.025 126 T HN 0.785 nan 8.240 nan 0.000 0.529 127 C N 0.740 120.057 119.300 0.028 0.000 2.372 127 C HA 0.645 5.105 4.460 -0.001 0.000 0.352 127 C C 0.643 175.679 174.990 0.076 0.000 2.624 127 C CA -1.332 57.718 59.018 0.054 0.000 1.817 127 C CB -0.457 27.319 27.740 0.061 0.000 2.051 127 C HN 0.934 nan 8.230 nan 0.000 0.412 128 R N 1.175 121.736 120.500 0.102 0.000 2.755 128 R HA 0.577 4.917 4.340 -0.001 0.000 0.268 128 R C -0.224 176.087 176.300 0.018 0.000 1.295 128 R CA 0.142 56.308 56.100 0.109 0.000 1.379 128 R CB 0.422 30.808 30.300 0.144 0.000 1.170 128 R HN 0.820 nan 8.270 nan 0.000 0.584 129 A N 1.905 124.717 122.820 -0.012 0.000 2.295 129 A HA 0.640 4.960 4.320 -0.001 0.000 0.318 129 A C -0.186 177.261 177.584 -0.227 0.000 1.134 129 A CA -0.539 51.379 52.037 -0.199 0.000 0.827 129 A CB 1.175 20.022 19.000 -0.254 0.000 1.136 129 A HN 0.342 nan 8.150 nan 0.000 0.493 130 V N 1.244 120.904 119.914 -0.424 0.000 2.588 130 V HA 0.511 4.631 4.120 -0.001 0.000 0.304 130 V C -1.376 174.448 176.094 -0.451 0.000 1.042 130 V CA -0.248 61.898 62.300 -0.257 0.000 0.877 130 V CB 1.265 32.984 31.823 -0.173 0.000 0.996 130 V HN 0.693 nan 8.190 nan 0.000 0.425 131 F N 4.378 124.402 119.950 0.123 0.000 2.449 131 F HA 0.621 5.148 4.527 -0.000 0.000 0.342 131 F C 0.110 175.962 175.800 0.087 0.000 1.127 131 F CA -0.626 57.446 58.000 0.120 0.000 0.975 131 F CB 1.467 40.546 39.000 0.131 0.000 1.146 131 F HN 0.229 nan 8.300 nan 0.000 0.444 132 I N 5.413 126.136 120.570 0.256 0.000 2.312 132 I HA 0.394 4.564 4.170 -0.001 0.000 0.290 132 I C -0.634 175.618 176.117 0.225 0.000 1.008 132 I CA -0.442 61.007 61.300 0.248 0.000 1.226 132 I CB 0.977 39.130 38.000 0.254 0.000 1.371 132 I HN 0.438 nan 8.210 nan 0.000 0.468 133 I N 5.267 125.928 120.570 0.152 0.000 2.433 133 I HA 0.479 4.648 4.170 -0.001 0.000 0.292 133 I C 0.830 176.866 176.117 -0.136 0.000 1.001 133 I CA -0.240 61.056 61.300 -0.006 0.000 1.119 133 I CB 1.830 39.759 38.000 -0.119 0.000 1.289 133 I HN 0.545 nan 8.210 nan 0.000 0.438 134 G N 4.959 113.500 108.800 -0.433 0.000 2.580 134 G HA2 0.359 4.319 3.960 -0.001 0.000 0.278 134 G HA3 0.359 4.319 3.960 -0.001 0.000 0.278 134 G C -1.807 172.633 174.900 -0.766 0.000 1.212 134 G CA -1.082 43.353 45.100 -1.109 0.000 0.939 134 G HN 0.447 nan 8.290 nan 0.000 0.513 135 P HA -0.056 nan 4.420 nan 0.000 0.228 135 P C 0.654 177.743 177.300 -0.351 0.000 1.151 135 P CA 1.170 63.978 63.100 -0.486 0.000 0.770 135 P CB 0.134 31.601 31.700 -0.390 0.000 0.786 136 D N -1.095 119.098 120.400 -0.345 0.000 2.340 136 D HA -0.043 4.597 4.640 -0.001 0.000 0.220 136 D C 0.630 176.790 176.300 -0.233 0.000 1.039 136 D CA 0.084 53.942 54.000 -0.236 0.000 0.866 136 D CB -0.322 40.365 40.800 -0.188 0.000 0.913 136 D HN -0.070 nan 8.370 nan 0.000 0.523 137 K N -0.831 119.390 120.400 -0.298 0.000 3.470 137 K HA -0.156 4.164 4.320 -0.001 0.000 0.305 137 K C -0.445 176.105 176.600 -0.084 0.000 1.363 137 K CA 0.494 56.591 56.287 -0.317 0.000 0.927 137 K CB -2.321 29.813 32.500 -0.610 0.000 1.355 137 K HN 0.393 nan 8.250 nan 0.000 0.466 138 K N 0.881 121.238 120.400 -0.072 0.000 2.156 138 K HA 0.353 4.673 4.320 -0.001 0.000 0.271 138 K C 0.189 176.840 176.600 0.085 0.000 0.995 138 K CA -1.072 55.236 56.287 0.035 0.000 0.890 138 K CB 1.118 33.614 32.500 -0.006 0.000 1.073 138 K HN -0.065 nan 8.250 nan 0.000 0.454 139 L N 3.731 125.084 121.223 0.217 0.000 2.513 139 L HA -0.046 4.293 4.340 -0.001 0.000 0.272 139 L C 0.802 177.780 176.870 0.179 0.000 1.187 139 L CA 0.940 55.940 54.840 0.266 0.000 0.895 139 L CB 0.373 42.659 42.059 0.379 0.000 1.147 139 L HN 0.572 nan 8.230 nan 0.000 0.483 140 K N 4.793 125.305 120.400 0.187 0.000 2.287 140 K HA 0.336 4.656 4.320 -0.001 0.000 0.199 140 K C -0.340 176.368 176.600 0.180 0.000 1.061 140 K CA 0.295 56.693 56.287 0.185 0.000 0.976 140 K CB 0.381 33.041 32.500 0.267 0.000 0.898 140 K HN 0.572 nan 8.250 nan 0.000 0.492 141 L N 0.542 121.878 121.223 0.189 0.000 2.591 141 L HA 0.235 4.575 4.340 -0.001 0.000 0.257 141 L C -1.676 175.279 176.870 0.143 0.000 0.935 141 L CA -0.303 54.623 54.840 0.143 0.000 0.873 141 L CB 2.116 44.247 42.059 0.121 0.000 1.397 141 L HN 0.122 nan 8.230 nan 0.000 0.414 142 S N 4.474 120.230 115.700 0.094 0.000 2.569 142 S HA 0.842 5.311 4.470 -0.001 0.000 0.280 142 S C -0.774 173.790 174.600 -0.060 0.000 1.111 142 S CA -0.735 57.462 58.200 -0.005 0.000 0.887 142 S CB 1.906 65.139 63.200 0.054 0.000 1.095 142 S HN 0.848 nan 8.310 nan 0.000 0.476 143 I N -0.523 119.940 120.570 -0.177 0.000 2.689 143 I HA 0.780 4.950 4.170 -0.001 0.000 0.299 143 I C -2.002 174.017 176.117 -0.163 0.000 1.059 143 I CA -1.418 59.801 61.300 -0.134 0.000 1.055 143 I CB 1.906 39.761 38.000 -0.242 0.000 1.243 143 I HN 0.559 nan 8.210 nan 0.000 0.425 144 L N 6.116 127.353 121.223 0.024 0.000 2.442 144 L HA 0.498 4.838 4.340 -0.001 0.000 0.261 144 L C -1.238 175.784 176.870 0.253 0.000 1.000 144 L CA -0.223 54.655 54.840 0.063 0.000 0.882 144 L CB 0.964 43.050 42.059 0.046 0.000 1.207 144 L HN 0.457 nan 8.230 nan 0.000 0.443 145 Y N 4.177 124.453 120.300 -0.040 0.000 2.387 145 Y HA 0.613 5.162 4.550 -0.001 0.000 0.330 145 Y C -1.888 174.011 175.900 -0.001 0.000 1.133 145 Y CA -3.115 54.972 58.100 -0.022 0.000 1.152 145 Y CB 0.852 39.294 38.460 -0.029 0.000 1.215 145 Y HN 0.393 nan 8.280 nan 0.000 0.466 146 P HA 0.104 nan 4.420 nan 0.000 0.275 146 P C -0.007 177.348 177.300 0.091 0.000 1.266 146 P CA 0.003 63.148 63.100 0.074 0.000 0.793 146 P CB 0.905 32.621 31.700 0.027 0.000 1.074 147 A N 0.490 123.353 122.820 0.071 0.000 2.067 147 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 147 A C 1.933 179.563 177.584 0.077 0.000 1.158 147 A CA 2.142 54.227 52.037 0.079 0.000 0.661 147 A CB -1.917 17.118 19.000 0.058 0.000 0.801 147 A HN 0.688 nan 8.150 nan 0.000 0.452 148 T N -3.665 110.923 114.554 0.056 0.000 2.951 148 T HA 0.020 4.369 4.350 -0.001 0.000 0.268 148 T C 0.696 175.428 174.700 0.053 0.000 1.073 148 T CA 1.471 63.598 62.100 0.045 0.000 1.134 148 T CB -0.331 68.550 68.868 0.022 0.000 0.884 148 T HN 0.194 nan 8.240 nan 0.000 0.479 149 T N 2.137 116.730 114.554 0.065 0.000 2.912 149 T HA 0.608 4.957 4.350 -0.001 0.000 0.326 149 T C 0.501 175.295 174.700 0.157 0.000 1.080 149 T CA -0.713 61.425 62.100 0.062 0.000 1.000 149 T CB 0.986 69.834 68.868 -0.033 0.000 1.008 149 T HN 0.481 nan 8.240 nan 0.000 0.473 150 G N 2.698 111.589 108.800 0.152 0.000 2.614 150 G HA2 0.363 4.323 3.960 -0.001 0.000 0.239 150 G HA3 0.363 4.323 3.960 -0.001 0.000 0.239 150 G C -0.007 175.007 174.900 0.189 0.000 1.240 150 G CA -0.511 44.699 45.100 0.183 0.000 0.842 150 G HN 0.593 nan 8.290 nan 0.000 0.584 151 R N -0.041 120.487 120.500 0.047 0.000 2.549 151 R HA 0.264 4.604 4.340 -0.001 0.000 0.267 151 R C -0.236 175.855 176.300 -0.348 0.000 1.045 151 R CA -0.788 55.158 56.100 -0.257 0.000 1.115 151 R CB 0.699 30.556 30.300 -0.737 0.000 1.121 151 R HN 0.510 nan 8.270 nan 0.000 0.543 152 N N 1.303 119.781 118.700 -0.371 0.000 2.501 152 N HA 0.112 4.851 4.740 -0.001 0.000 0.245 152 N C -0.509 174.804 175.510 -0.328 0.000 0.974 152 N CA -0.289 52.642 53.050 -0.199 0.000 0.941 152 N CB 0.458 38.921 38.487 -0.041 0.000 1.122 152 N HN 0.441 nan 8.380 nan 0.000 0.507 153 F N 0.988 120.931 119.950 -0.011 0.000 2.615 153 F HA 0.080 4.607 4.527 -0.001 0.000 0.297 153 F C 2.214 177.995 175.800 -0.033 0.000 1.124 153 F CA 0.112 58.105 58.000 -0.011 0.000 1.451 153 F CB 0.058 39.066 39.000 0.014 0.000 1.103 153 F HN 0.413 nan 8.300 nan 0.000 0.569 154 S N 0.026 115.786 115.700 0.099 0.000 2.383 154 S HA -0.246 4.224 4.470 -0.001 0.000 0.229 154 S C 1.961 176.555 174.600 -0.011 0.000 1.030 154 S CA 1.617 59.825 58.200 0.013 0.000 1.002 154 S CB -0.280 62.923 63.200 0.004 0.000 0.829 154 S HN 0.388 nan 8.310 nan 0.000 0.467 155 E N 1.569 121.759 120.200 -0.016 0.000 2.107 155 E HA 0.003 4.353 4.350 -0.001 0.000 0.191 155 E C 1.742 178.336 176.600 -0.010 0.000 0.982 155 E CA 0.815 57.208 56.400 -0.011 0.000 0.809 155 E CB -0.411 29.280 29.700 -0.015 0.000 0.756 155 E HN 0.541 nan 8.360 nan 0.000 0.459 156 I N 0.285 120.838 120.570 -0.028 0.000 2.142 156 I HA -0.277 3.892 4.170 -0.001 0.000 0.240 156 I C 2.335 178.483 176.117 0.051 0.000 1.078 156 I CA 1.063 62.377 61.300 0.024 0.000 1.343 156 I CB -0.296 37.743 38.000 0.066 0.000 1.046 156 I HN 0.165 nan 8.210 nan 0.000 0.405 157 L N 0.133 121.349 121.223 -0.012 0.000 2.131 157 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 157 L C 2.788 179.623 176.870 -0.057 0.000 1.092 157 L CA 1.133 55.898 54.840 -0.124 0.000 0.759 157 L CB -0.510 41.386 42.059 -0.271 0.000 0.903 157 L HN 0.246 nan 8.230 nan 0.000 0.435 158 R N 0.204 120.697 120.500 -0.012 0.000 2.073 158 R HA -0.151 4.189 4.340 -0.001 0.000 0.234 158 R C 2.245 178.645 176.300 0.167 0.000 1.134 158 R CA 1.967 58.105 56.100 0.062 0.000 0.952 158 R CB -0.127 30.203 30.300 0.051 0.000 0.850 158 R HN 0.386 nan 8.270 nan 0.000 0.433 159 V N -1.762 118.212 119.914 0.100 0.000 2.719 159 V HA -0.073 4.046 4.120 -0.001 0.000 0.252 159 V C 2.155 178.268 176.094 0.031 0.000 1.065 159 V CA 1.151 63.502 62.300 0.085 0.000 1.086 159 V CB -0.529 31.331 31.823 0.062 0.000 0.700 159 V HN 0.209 nan 8.190 nan 0.000 0.467 160 I N 1.102 121.673 120.570 0.002 0.000 2.127 160 I HA -0.226 3.944 4.170 -0.001 0.000 0.241 160 I C 2.567 178.590 176.117 -0.157 0.000 1.075 160 I CA 2.273 63.508 61.300 -0.108 0.000 1.334 160 I CB -0.585 37.368 38.000 -0.077 0.000 1.040 160 I HN 0.286 nan 8.210 nan 0.000 0.405 161 D N 0.070 120.451 120.400 -0.032 0.000 2.149 161 D HA -0.196 4.444 4.640 -0.001 0.000 0.198 161 D C 2.270 178.616 176.300 0.076 0.000 0.990 161 D CA 1.601 55.632 54.000 0.051 0.000 0.839 161 D CB -0.299 40.611 40.800 0.183 0.000 0.948 161 D HN 0.224 nan 8.370 nan 0.000 0.460 162 S N -0.129 115.605 115.700 0.057 0.000 2.356 162 S HA -0.101 4.368 4.470 -0.001 0.000 0.223 162 S C 2.143 176.639 174.600 -0.173 0.000 1.032 162 S CA 0.709 58.765 58.200 -0.240 0.000 1.005 162 S CB -0.273 62.789 63.200 -0.230 0.000 0.867 162 S HN 0.184 nan 8.310 nan 0.000 0.449 163 L N 0.883 122.036 121.223 -0.117 0.000 2.093 163 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 163 L C 2.909 179.724 176.870 -0.092 0.000 1.085 163 L CA 1.316 56.124 54.840 -0.053 0.000 0.755 163 L CB -0.503 41.556 42.059 0.001 0.000 0.904 163 L HN 0.426 nan 8.230 nan 0.000 0.435 164 Q N -0.554 119.059 119.800 -0.312 0.000 2.083 164 Q HA -0.207 4.133 4.340 -0.001 0.000 0.198 164 Q C 2.233 178.202 176.000 -0.052 0.000 0.969 164 Q CA 1.126 56.772 55.803 -0.262 0.000 0.838 164 Q CB -0.210 28.265 28.738 -0.438 0.000 0.900 164 Q HN 0.324 nan 8.270 nan 0.000 0.436 165 L N 1.121 122.308 121.223 -0.061 0.000 2.017 165 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 165 L C 2.389 179.250 176.870 -0.014 0.000 1.073 165 L CA 2.483 57.309 54.840 -0.023 0.000 0.745 165 L CB -0.954 41.079 42.059 -0.043 0.000 0.894 165 L HN 0.314 nan 8.230 nan 0.000 0.432 166 T N -3.260 111.268 114.554 -0.044 0.000 2.995 166 T HA 0.036 4.385 4.350 -0.001 0.000 0.269 166 T C 1.864 176.592 174.700 0.046 0.000 1.091 166 T CA 0.699 62.788 62.100 -0.018 0.000 1.128 166 T CB -0.713 68.121 68.868 -0.056 0.000 0.891 166 T HN 0.360 nan 8.240 nan 0.000 0.492 167 A N 2.542 125.419 122.820 0.094 0.000 1.933 167 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 167 A C 2.510 180.154 177.584 0.101 0.000 1.175 167 A CA 1.494 53.615 52.037 0.141 0.000 0.628 167 A CB -0.503 18.663 19.000 0.277 0.000 0.814 167 A HN 0.781 nan 8.150 nan 0.000 0.444 168 Q N -1.743 118.108 119.800 0.084 0.000 2.391 168 Q HA 0.202 4.542 4.340 -0.001 0.000 0.211 168 Q C -0.138 175.897 176.000 0.057 0.000 0.908 168 Q CA 0.290 56.132 55.803 0.066 0.000 0.920 168 Q CB 0.254 29.029 28.738 0.061 0.000 1.056 168 Q HN 0.239 nan 8.270 nan 0.000 0.523 169 K N 1.414 121.854 120.400 0.068 0.000 2.328 169 K HA 0.355 4.675 4.320 -0.001 0.000 0.246 169 K C -0.386 176.293 176.600 0.133 0.000 0.955 169 K CA -0.590 55.758 56.287 0.101 0.000 0.817 169 K CB 1.841 34.419 32.500 0.129 0.000 1.208 169 K HN -0.023 nan 8.250 nan 0.000 0.432 170 K N 1.467 122.002 120.400 0.226 0.000 3.322 170 K HA 0.087 4.407 4.320 -0.001 0.000 0.291 170 K C 0.592 177.310 176.600 0.197 0.000 1.131 170 K CA -0.073 56.352 56.287 0.231 0.000 1.185 170 K CB -0.648 32.014 32.500 0.271 0.000 1.338 170 K HN 0.355 nan 8.250 nan 0.000 0.380 171 V N -3.143 116.816 119.914 0.075 0.000 3.103 171 V HA 0.905 5.025 4.120 -0.001 0.000 0.318 171 V C -0.588 175.440 176.094 -0.109 0.000 1.114 171 V CA -1.254 61.001 62.300 -0.074 0.000 1.020 171 V CB 1.845 33.612 31.823 -0.094 0.000 1.085 171 V HN 0.153 nan 8.190 nan 0.000 0.446 172 A N 1.164 123.885 122.820 -0.166 0.000 2.449 172 A HA 0.839 5.158 4.320 -0.001 0.000 0.302 172 A C -0.066 177.357 177.584 -0.269 0.000 1.048 172 A CA -0.091 51.835 52.037 -0.186 0.000 0.708 172 A CB 1.615 20.537 19.000 -0.129 0.000 1.274 172 A HN 1.708 nan 8.150 nan 0.000 0.410 173 T N 1.497 115.831 114.554 -0.367 0.000 2.780 173 T HA 0.656 5.006 4.350 -0.001 0.000 0.294 173 T C -1.895 172.686 174.700 -0.198 0.000 0.949 173 T CA -1.251 60.532 62.100 -0.529 0.000 1.074 173 T CB 0.724 68.963 68.868 -1.048 0.000 0.910 173 T HN 0.497 nan 8.240 nan 0.000 0.501 174 P HA 0.381 nan 4.420 nan 0.000 0.277 174 P C -0.109 177.259 177.300 0.114 0.000 1.271 174 P CA -0.678 62.449 63.100 0.046 0.000 0.795 174 P CB 0.257 32.023 31.700 0.111 0.000 1.101 175 A N 1.021 123.899 122.820 0.097 0.000 2.591 175 A HA -0.010 4.309 4.320 -0.001 0.000 0.244 175 A C 0.705 178.372 177.584 0.138 0.000 1.031 175 A CA 0.869 52.966 52.037 0.100 0.000 0.767 175 A CB -1.180 17.866 19.000 0.076 0.000 0.942 175 A HN 0.697 nan 8.150 nan 0.000 0.514 176 D N -0.720 119.762 120.400 0.138 0.000 3.079 176 D HA -0.180 4.460 4.640 -0.001 0.000 0.214 176 D C -0.143 176.248 176.300 0.152 0.000 1.145 176 D CA 1.636 55.707 54.000 0.118 0.000 0.958 176 D CB -1.893 38.950 40.800 0.072 0.000 1.117 176 D HN 0.883 nan 8.370 nan 0.000 0.416 177 W N 2.236 123.542 121.300 0.011 0.000 2.343 177 W HA 0.142 4.802 4.660 -0.000 0.000 0.337 177 W C 0.285 176.801 176.519 -0.005 0.000 1.320 177 W CA 0.564 57.913 57.345 0.007 0.000 1.290 177 W CB 0.501 29.967 29.460 0.010 0.000 1.206 177 W HN -0.132 nan 8.180 nan 0.000 0.565 178 Q N 7.089 126.430 119.800 -0.765 0.000 2.306 178 Q HA 0.367 4.706 4.340 -0.001 0.000 0.265 178 Q C -2.189 172.836 176.000 -1.625 0.000 1.022 178 Q CA -2.478 52.754 55.803 -0.952 0.000 0.853 178 Q CB 1.030 29.489 28.738 -0.464 0.000 1.327 178 Q HN 0.295 nan 8.270 nan 0.000 0.449 179 P HA 0.006 nan 4.420 nan 0.000 0.262 179 P C 0.661 177.698 177.300 -0.438 0.000 1.182 179 P CA 1.360 63.941 63.100 -0.865 0.000 0.761 179 P CB 0.343 31.812 31.700 -0.385 0.000 0.795 180 G N 2.303 110.993 108.800 -0.183 0.000 2.313 180 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.215 180 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.215 180 G C 0.029 174.903 174.900 -0.043 0.000 1.023 180 G CA -0.288 44.762 45.100 -0.082 0.000 0.626 180 G HN 0.500 nan 8.290 nan 0.000 0.503 181 D N 1.463 121.777 120.400 -0.144 0.000 2.363 181 D HA 0.455 5.095 4.640 -0.001 0.000 0.240 181 D C 1.310 177.745 176.300 0.226 0.000 1.236 181 D CA 0.079 54.070 54.000 -0.015 0.000 0.927 181 D CB 0.335 41.081 40.800 -0.089 0.000 1.150 181 D HN 0.824 nan 8.370 nan 0.000 0.458 182 R N -0.536 120.084 120.500 0.200 0.000 2.582 182 R HA 0.448 4.788 4.340 -0.001 0.000 0.271 182 R C -0.605 175.879 176.300 0.306 0.000 1.078 182 R CA -0.515 55.719 56.100 0.223 0.000 1.127 182 R CB 0.184 30.562 30.300 0.130 0.000 1.038 182 R HN 0.286 nan 8.270 nan 0.000 0.500 183 C N 1.585 120.994 119.300 0.180 0.000 2.564 183 C HA 0.626 5.086 4.460 -0.001 0.000 0.381 183 C C -0.268 174.706 174.990 -0.027 0.000 1.297 183 C CA -0.904 58.126 59.018 0.019 0.000 1.846 183 C CB 1.621 29.307 27.740 -0.090 0.000 2.198 183 C HN 0.768 nan 8.230 nan 0.000 0.507 184 M N 1.469 120.975 119.600 -0.156 0.000 2.456 184 M HA 0.440 4.920 4.480 -0.001 0.000 0.324 184 M C -0.645 175.487 176.300 -0.281 0.000 1.124 184 M CA -0.596 54.563 55.300 -0.236 0.000 0.959 184 M CB 1.058 33.524 32.600 -0.223 0.000 1.692 184 M HN 0.305 nan 8.290 nan 0.000 0.444 185 V N 3.647 123.357 119.914 -0.340 0.000 2.498 185 V HA 0.318 4.437 4.120 -0.001 0.000 0.279 185 V C 0.451 176.437 176.094 -0.180 0.000 1.048 185 V CA -0.937 61.123 62.300 -0.399 0.000 0.967 185 V CB 1.212 32.728 31.823 -0.513 0.000 0.988 185 V HN 0.736 nan 8.190 nan 0.000 0.473 186 V N 4.186 124.043 119.914 -0.096 0.000 2.963 186 V HA 0.262 4.381 4.120 -0.001 0.000 0.306 186 V C -1.030 175.058 176.094 -0.011 0.000 1.077 186 V CA -1.037 61.239 62.300 -0.041 0.000 1.124 186 V CB 0.269 32.086 31.823 -0.009 0.000 0.987 186 V HN 0.777 nan 8.190 nan 0.000 0.487 187 P HA 0.078 nan 4.420 nan 0.000 0.239 187 P C 0.992 178.303 177.300 0.018 0.000 1.184 187 P CA 1.273 64.379 63.100 0.010 0.000 0.760 187 P CB -0.128 31.568 31.700 -0.007 0.000 0.884 188 G N -0.686 108.128 108.800 0.023 0.000 3.159 188 G HA2 0.149 4.108 3.960 -0.001 0.000 0.232 188 G HA3 0.149 4.108 3.960 -0.001 0.000 0.232 188 G C 0.205 175.132 174.900 0.045 0.000 1.116 188 G CA 0.045 45.162 45.100 0.028 0.000 0.767 188 G HN 0.122 nan 8.290 nan 0.000 0.547 189 V N 2.564 122.517 119.914 0.066 0.000 2.461 189 V HA 0.353 4.473 4.120 -0.001 0.000 0.275 189 V C 0.828 176.968 176.094 0.076 0.000 1.047 189 V CA -0.686 61.671 62.300 0.095 0.000 0.955 189 V CB 1.023 32.955 31.823 0.183 0.000 0.988 189 V HN 0.407 nan 8.190 nan 0.000 0.471 190 S N 4.527 120.264 115.700 0.062 0.000 2.603 190 S HA 0.459 4.929 4.470 -0.001 0.000 0.268 190 S C 1.473 176.107 174.600 0.057 0.000 1.317 190 S CA -0.030 58.199 58.200 0.049 0.000 1.012 190 S CB 1.424 64.645 63.200 0.035 0.000 0.926 190 S HN 1.077 nan 8.310 nan 0.000 0.539 191 A N 1.138 123.985 122.820 0.045 0.000 1.896 191 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 191 A C 2.108 179.720 177.584 0.047 0.000 1.206 191 A CA 2.416 54.480 52.037 0.044 0.000 0.647 191 A CB -1.468 17.551 19.000 0.032 0.000 0.828 191 A HN 1.017 nan 8.150 nan 0.000 0.455 192 E N -0.476 119.745 120.200 0.035 0.000 2.216 192 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 192 E C 1.927 178.541 176.600 0.024 0.000 0.988 192 E CA 1.280 57.696 56.400 0.027 0.000 0.834 192 E CB -0.205 29.506 29.700 0.018 0.000 0.772 192 E HN 0.731 nan 8.360 nan 0.000 0.479 193 E N -0.306 119.912 120.200 0.029 0.000 2.072 193 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 193 E C 1.791 178.400 176.600 0.015 0.000 0.985 193 E CA 0.967 57.375 56.400 0.014 0.000 0.801 193 E CB -0.200 29.513 29.700 0.022 0.000 0.750 193 E HN 0.330 nan 8.360 nan 0.000 0.452 194 A N 1.102 123.975 122.820 0.088 0.000 2.121 194 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 194 A C 1.879 179.539 177.584 0.127 0.000 1.154 194 A CA 1.018 53.169 52.037 0.190 0.000 0.679 194 A CB -0.254 18.911 19.000 0.275 0.000 0.795 194 A HN 0.148 nan 8.150 nan 0.000 0.458 195 K N -0.464 119.974 120.400 0.064 0.000 1.985 195 K HA -0.127 4.193 4.320 -0.001 0.000 0.210 195 K C 2.155 178.768 176.600 0.021 0.000 1.047 195 K CA 1.987 58.302 56.287 0.046 0.000 0.932 195 K CB -0.490 32.027 32.500 0.029 0.000 0.716 195 K HN 0.668 nan 8.250 nan 0.000 0.439 196 T N 0.174 114.719 114.554 -0.015 0.000 3.014 196 T HA -0.026 4.323 4.350 -0.001 0.000 0.263 196 T C 1.842 176.483 174.700 -0.098 0.000 1.078 196 T CA 0.331 62.407 62.100 -0.040 0.000 1.135 196 T CB -0.105 68.739 68.868 -0.040 0.000 0.895 196 T HN -0.017 nan 8.240 nan 0.000 0.480 197 L N -0.096 121.021 121.223 -0.177 0.000 2.109 197 L HA 0.363 4.703 4.340 -0.001 0.000 0.207 197 L C -0.111 176.413 176.870 -0.575 0.000 1.086 197 L CA 1.277 55.855 54.840 -0.436 0.000 0.760 197 L CB -0.319 41.378 42.059 -0.603 0.000 0.910 197 L HN 0.238 nan 8.230 nan 0.000 0.437 198 F N 0.189 120.148 119.950 0.015 0.000 2.622 198 F HA 0.403 4.929 4.527 -0.001 0.000 0.338 198 F C -1.633 174.179 175.800 0.021 0.000 1.334 198 F CA -2.258 55.754 58.000 0.020 0.000 1.179 198 F CB 0.187 39.200 39.000 0.021 0.000 1.471 198 F HN -0.053 nan 8.300 nan 0.000 0.576 199 P HA -0.107 nan 4.420 nan 0.000 0.222 199 P C 0.263 177.616 177.300 0.089 0.000 1.147 199 P CA 1.267 64.421 63.100 0.090 0.000 0.790 199 P CB 0.399 32.131 31.700 0.053 0.000 0.780 200 N N -0.393 118.371 118.700 0.106 0.000 2.453 200 N HA 0.146 4.886 4.740 -0.001 0.000 0.270 200 N C 0.276 175.836 175.510 0.084 0.000 1.195 200 N CA -0.169 52.929 53.050 0.079 0.000 0.902 200 N CB 0.065 38.593 38.487 0.069 0.000 1.186 200 N HN 0.266 nan 8.380 nan 0.000 0.510 201 M N 1.130 120.789 119.600 0.098 0.000 2.228 201 M HA 0.061 4.541 4.480 -0.001 0.000 0.351 201 M C 0.142 176.481 176.300 0.065 0.000 1.233 201 M CA 0.155 55.505 55.300 0.083 0.000 1.129 201 M CB 0.810 33.467 32.600 0.095 0.000 1.604 201 M HN 0.051 nan 8.290 nan 0.000 0.457 202 E N 4.210 124.455 120.200 0.076 0.000 2.129 202 E HA 0.375 4.725 4.350 -0.001 0.000 0.268 202 E C -1.724 174.931 176.600 0.091 0.000 0.900 202 E CA -0.766 55.683 56.400 0.082 0.000 0.755 202 E CB 1.273 31.024 29.700 0.086 0.000 1.117 202 E HN 0.563 nan 8.360 nan 0.000 0.410 203 V N 6.216 126.157 119.914 0.044 0.000 2.339 203 V HA 0.167 4.287 4.120 -0.001 0.000 0.261 203 V C 0.353 176.452 176.094 0.008 0.000 1.058 203 V CA -0.471 61.833 62.300 0.007 0.000 0.897 203 V CB 0.638 32.455 31.823 -0.011 0.000 1.052 203 V HN 0.584 nan 8.190 nan 0.000 0.480 204 K N 3.859 124.272 120.400 0.022 0.000 2.234 204 K HA 0.609 4.929 4.320 -0.001 0.000 0.282 204 K C 0.229 176.798 176.600 -0.053 0.000 1.039 204 K CA -0.286 56.016 56.287 0.024 0.000 0.928 204 K CB 1.506 34.080 32.500 0.123 0.000 1.039 204 K HN 0.724 nan 8.250 nan 0.000 0.470 205 A N 3.109 125.905 122.820 -0.039 0.000 2.407 205 A HA 0.385 4.705 4.320 -0.001 0.000 0.248 205 A C -0.251 177.294 177.584 -0.065 0.000 1.082 205 A CA -0.458 51.545 52.037 -0.056 0.000 0.785 205 A CB 0.404 19.387 19.000 -0.029 0.000 1.020 205 A HN 0.581 nan 8.150 nan 0.000 0.489 206 V N -0.580 119.286 119.914 -0.079 0.000 3.007 206 V HA 0.600 4.720 4.120 -0.001 0.000 0.311 206 V C -2.321 173.764 176.094 -0.014 0.000 1.120 206 V CA -1.614 60.652 62.300 -0.056 0.000 0.980 206 V CB 1.171 32.927 31.823 -0.112 0.000 1.033 206 V HN 0.592 nan 8.190 nan 0.000 0.429 207 P HA -0.156 nan 4.420 nan 0.000 0.218 207 P C 1.780 179.098 177.300 0.030 0.000 1.146 207 P CA 2.214 65.326 63.100 0.020 0.000 0.820 207 P CB 0.058 31.774 31.700 0.026 0.000 0.778 208 S N -1.907 113.824 115.700 0.052 0.000 2.423 208 S HA 0.050 4.519 4.470 -0.001 0.000 0.231 208 S C 1.856 176.487 174.600 0.052 0.000 1.014 208 S CA 0.905 59.147 58.200 0.070 0.000 0.965 208 S CB -1.378 61.905 63.200 0.137 0.000 0.785 208 S HN 0.322 nan 8.310 nan 0.000 0.495 209 G N 0.968 109.785 108.800 0.029 0.000 2.159 209 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.256 209 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.256 209 G C -0.045 174.867 174.900 0.020 0.000 0.977 209 G CA 0.435 45.543 45.100 0.014 0.000 0.652 209 G HN 0.636 nan 8.290 nan 0.000 0.531 210 K N -0.437 119.991 120.400 0.046 0.000 2.106 210 K HA 0.592 4.912 4.320 -0.001 0.000 0.246 210 K C 0.928 177.520 176.600 -0.014 0.000 0.987 210 K CA -0.208 56.131 56.287 0.086 0.000 0.904 210 K CB 1.452 34.098 32.500 0.243 0.000 1.071 210 K HN 0.275 nan 8.250 nan 0.000 0.453 211 G N 1.320 110.132 108.800 0.020 0.000 4.433 211 G HA2 0.082 4.042 3.960 -0.001 0.000 0.304 211 G HA3 0.082 4.042 3.960 -0.001 0.000 0.304 211 G C 0.321 175.193 174.900 -0.046 0.000 1.254 211 G CA -0.301 44.764 45.100 -0.059 0.000 0.999 211 G HN 0.721 nan 8.290 nan 0.000 0.576 212 Y N -1.726 118.549 120.300 -0.041 0.000 2.503 212 Y HA 0.400 4.950 4.550 -0.000 0.000 0.278 212 Y C 1.077 176.909 175.900 -0.113 0.000 1.111 212 Y CA -0.744 57.316 58.100 -0.067 0.000 1.270 212 Y CB 0.233 38.657 38.460 -0.060 0.000 1.063 212 Y HN 0.055 nan 8.280 nan 0.000 0.548 213 L N 3.636 124.495 121.223 -0.607 0.000 2.391 213 L HA 0.290 4.629 4.340 -0.001 0.000 0.249 213 L C -0.551 176.113 176.870 -0.344 0.000 1.308 213 L CA 0.005 54.574 54.840 -0.451 0.000 1.209 213 L CB -0.617 41.156 42.059 -0.476 0.000 1.401 213 L HN 0.140 nan 8.230 nan 0.000 0.416 214 R N 2.747 123.059 120.500 -0.314 0.000 2.295 214 R HA 0.417 4.756 4.340 -0.001 0.000 0.324 214 R C -1.185 174.935 176.300 -0.299 0.000 0.968 214 R CA -0.563 55.410 56.100 -0.212 0.000 0.837 214 R CB 1.149 31.365 30.300 -0.139 0.000 1.133 214 R HN 0.255 nan 8.270 nan 0.000 0.450 215 Y N 0.105 120.347 120.300 -0.097 0.000 2.534 215 Y HA 0.502 5.052 4.550 -0.000 0.000 0.329 215 Y C 0.765 176.595 175.900 -0.117 0.000 1.154 215 Y CA -0.567 57.476 58.100 -0.096 0.000 1.192 215 Y CB 2.445 40.876 38.460 -0.049 0.000 1.275 215 Y HN 0.389 nan 8.280 nan 0.000 0.491 216 T N 2.367 116.961 114.554 0.066 0.000 2.982 216 T HA 0.422 4.772 4.350 -0.001 0.000 0.321 216 T C -3.056 171.687 174.700 0.071 0.000 1.229 216 T CA -1.940 60.169 62.100 0.015 0.000 1.044 216 T CB 1.261 70.032 68.868 -0.162 0.000 1.184 216 T HN 0.198 nan 8.240 nan 0.000 0.477 217 P HA 0.102 nan 4.420 nan 0.000 0.267 217 P C -0.669 176.702 177.300 0.119 0.000 1.200 217 P CA -0.152 63.004 63.100 0.093 0.000 0.772 217 P CB 0.298 32.045 31.700 0.078 0.000 0.855 218 Q N 3.414 123.296 119.800 0.138 0.000 2.239 218 Q HA 0.041 4.381 4.340 -0.001 0.000 0.286 218 Q C -1.912 174.174 176.000 0.142 0.000 1.102 218 Q CA -1.300 54.603 55.803 0.167 0.000 0.936 218 Q CB -0.307 28.564 28.738 0.222 0.000 1.127 218 Q HN 0.280 nan 8.270 nan 0.000 0.380 219 P HA -0.022 nan 4.420 nan 0.000 0.268 219 P C -1.157 176.206 177.300 0.106 0.000 1.204 219 P CA -0.179 63.012 63.100 0.152 0.000 0.768 219 P CB 0.433 32.260 31.700 0.211 0.000 0.842 220 K N 2.766 123.213 120.400 0.078 0.000 2.366 220 K HA 0.117 4.436 4.320 -0.001 0.000 0.279 220 K C 0.140 176.770 176.600 0.050 0.000 1.098 220 K CA 0.274 56.594 56.287 0.054 0.000 1.087 220 K CB -0.639 31.884 32.500 0.037 0.000 0.901 220 K HN 0.481 nan 8.250 nan 0.000 0.463 221 S N 0.000 115.730 115.700 0.050 0.000 2.498 221 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 221 S CA 0.000 58.227 58.200 0.045 0.000 1.107 221 S CB 0.000 63.230 63.200 0.049 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517