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 1nl9_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.655 176.600 0.092 0.000 1.382 2 E CA 0.000 56.436 56.400 0.060 0.000 0.976 2 E CB 0.000 29.735 29.700 0.059 0.000 0.812 3 M N -0.907 118.756 119.600 0.104 0.000 2.538 3 M HA 0.350 4.829 4.480 -0.002 0.000 0.259 3 M C 1.630 178.067 176.300 0.228 0.000 1.217 3 M CA 0.485 55.886 55.300 0.170 0.000 1.131 3 M CB 0.308 32.965 32.600 0.095 0.000 1.382 3 M HN 0.410 nan 8.290 nan 0.000 0.520 4 E N 2.201 122.490 120.200 0.147 0.000 2.017 4 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 4 E C 2.026 178.744 176.600 0.197 0.000 0.997 4 E CA 2.055 58.541 56.400 0.143 0.000 0.804 4 E CB 0.019 29.768 29.700 0.081 0.000 0.757 4 E HN 0.434 nan 8.360 nan 0.000 0.448 5 K N 0.958 121.444 120.400 0.144 0.000 2.103 5 K HA -0.121 4.198 4.320 -0.002 0.000 0.204 5 K C 2.052 178.727 176.600 0.124 0.000 1.052 5 K CA 1.828 58.187 56.287 0.121 0.000 0.945 5 K CB -0.352 32.193 32.500 0.074 0.000 0.722 5 K HN 0.276 nan 8.250 nan 0.000 0.443 6 E N -0.816 119.470 120.200 0.143 0.000 2.097 6 E HA -0.235 4.113 4.350 -0.002 0.000 0.196 6 E C 1.774 178.421 176.600 0.079 0.000 1.000 6 E CA 1.359 57.824 56.400 0.109 0.000 0.804 6 E CB -0.311 29.500 29.700 0.186 0.000 0.740 6 E HN 0.388 nan 8.360 nan 0.000 0.454 7 F N 1.696 121.700 119.950 0.091 0.000 2.095 7 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 7 F C 2.262 178.076 175.800 0.022 0.000 1.104 7 F CA 2.100 60.161 58.000 0.101 0.000 1.232 7 F CB -0.281 38.868 39.000 0.249 0.000 0.987 7 F HN 0.070 nan 8.300 nan 0.000 0.475 8 E N 0.382 120.689 120.200 0.178 0.000 2.012 8 E HA -0.274 4.075 4.350 -0.002 0.000 0.197 8 E C 2.185 178.732 176.600 -0.088 0.000 1.007 8 E CA 2.232 58.670 56.400 0.064 0.000 0.816 8 E CB -0.581 29.179 29.700 0.100 0.000 0.762 8 E HN 0.586 nan 8.360 nan 0.000 0.451 9 Q N -0.110 119.638 119.800 -0.087 0.000 2.062 9 Q HA -0.212 4.127 4.340 -0.002 0.000 0.209 9 Q C 2.476 178.320 176.000 -0.260 0.000 0.996 9 Q CA 2.165 57.886 55.803 -0.136 0.000 0.859 9 Q CB -0.395 28.279 28.738 -0.106 0.000 0.920 9 Q HN 0.430 nan 8.270 nan 0.000 0.415 10 I N 0.581 120.893 120.570 -0.429 0.000 2.163 10 I HA -0.259 3.909 4.170 -0.002 0.000 0.240 10 I C 2.357 177.998 176.117 -0.793 0.000 1.081 10 I CA 1.096 61.946 61.300 -0.750 0.000 1.353 10 I CB -0.489 36.731 38.000 -1.300 0.000 1.054 10 I HN 0.286 nan 8.210 nan 0.000 0.407 11 D N 2.262 122.247 120.400 -0.692 0.000 2.088 11 D HA -0.222 4.416 4.640 -0.002 0.000 0.191 11 D C 1.429 177.635 176.300 -0.157 0.000 0.992 11 D CA 1.423 55.241 54.000 -0.304 0.000 0.831 11 D CB -0.019 40.576 40.800 -0.341 0.000 0.973 11 D HN 0.392 nan 8.370 nan 0.000 0.447 12 K N -0.094 120.224 120.400 -0.136 0.000 3.322 12 K HA 0.192 4.511 4.320 -0.002 0.000 0.291 12 K C 0.232 176.778 176.600 -0.091 0.000 1.131 12 K CA 0.068 56.311 56.287 -0.073 0.000 1.185 12 K CB 0.370 32.847 32.500 -0.039 0.000 1.338 12 K HN -0.176 nan 8.250 nan 0.000 0.380 13 S N -0.216 115.409 115.700 -0.125 0.000 2.760 13 S HA 0.168 4.637 4.470 -0.002 0.000 0.263 13 S C 0.648 175.182 174.600 -0.110 0.000 1.007 13 S CA -0.219 57.909 58.200 -0.120 0.000 1.358 13 S CB 1.171 64.276 63.200 -0.157 0.000 1.228 13 S HN 0.698 nan 8.310 nan 0.000 0.684 14 G N 2.086 110.832 108.800 -0.089 0.000 2.390 14 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.299 14 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.299 14 G C 0.495 175.355 174.900 -0.068 0.000 1.002 14 G CA 0.829 45.911 45.100 -0.030 0.000 0.979 14 G HN 0.524 nan 8.290 nan 0.000 0.513 15 S N -1.701 113.876 115.700 -0.205 0.000 2.503 15 S HA 0.106 4.575 4.470 -0.002 0.000 0.215 15 S C 1.831 176.319 174.600 -0.187 0.000 1.003 15 S CA 0.638 58.704 58.200 -0.223 0.000 0.910 15 S CB -0.117 62.889 63.200 -0.324 0.000 0.790 15 S HN 0.646 nan 8.310 nan 0.000 0.514 16 W N 2.665 123.910 121.300 -0.092 0.000 2.302 16 W HA -0.299 4.360 4.660 -0.002 0.000 0.320 16 W C 2.750 179.280 176.519 0.019 0.000 1.241 16 W CA 1.168 58.469 57.345 -0.072 0.000 1.264 16 W CB -0.627 28.768 29.460 -0.107 0.000 1.154 16 W HN 0.303 nan 8.180 nan 0.000 0.483 17 A N 0.283 123.257 122.820 0.257 0.000 1.948 17 A HA -0.175 4.144 4.320 -0.002 0.000 0.220 17 A C 2.009 179.705 177.584 0.187 0.000 1.177 17 A CA 2.692 54.855 52.037 0.210 0.000 0.636 17 A CB -1.291 17.789 19.000 0.134 0.000 0.815 17 A HN 0.286 nan 8.150 nan 0.000 0.449 18 A N -0.389 122.493 122.820 0.104 0.000 1.897 18 A HA 0.062 4.381 4.320 -0.002 0.000 0.215 18 A C 2.006 179.631 177.584 0.068 0.000 1.181 18 A CA 1.324 53.395 52.037 0.057 0.000 0.620 18 A CB -0.388 18.613 19.000 0.002 0.000 0.821 18 A HN 0.389 nan 8.150 nan 0.000 0.443 19 I N -1.229 119.384 120.570 0.071 0.000 2.179 19 I HA -0.230 3.939 4.170 -0.002 0.000 0.242 19 I C 2.409 178.635 176.117 0.182 0.000 1.088 19 I CA 1.590 62.943 61.300 0.088 0.000 1.357 19 I CB -1.527 36.497 38.000 0.041 0.000 1.051 19 I HN 0.540 nan 8.210 nan 0.000 0.409 20 Y N 2.326 122.712 120.300 0.142 0.000 2.165 20 Y HA -0.274 4.275 4.550 -0.002 0.000 0.286 20 Y C 2.687 178.655 175.900 0.112 0.000 1.155 20 Y CA 1.734 59.923 58.100 0.148 0.000 1.164 20 Y CB -0.344 38.206 38.460 0.150 0.000 0.978 20 Y HN 0.212 nan 8.280 nan 0.000 0.513 21 Q N 0.323 120.118 119.800 -0.009 0.000 2.124 21 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 21 Q C 1.855 177.825 176.000 -0.052 0.000 0.977 21 Q CA 1.620 57.370 55.803 -0.088 0.000 0.850 21 Q CB -0.476 28.267 28.738 0.008 0.000 0.901 21 Q HN 0.620 nan 8.270 nan 0.000 0.429 22 D N 0.412 120.815 120.400 0.005 0.000 2.097 22 D HA -0.116 4.522 4.640 -0.002 0.000 0.195 22 D C 2.104 178.427 176.300 0.038 0.000 0.989 22 D CA 0.808 54.840 54.000 0.052 0.000 0.827 22 D CB -0.140 40.692 40.800 0.054 0.000 0.966 22 D HN 0.264 nan 8.370 nan 0.000 0.456 23 I N 1.022 121.588 120.570 -0.008 0.000 2.127 23 I HA -0.282 3.886 4.170 -0.002 0.000 0.241 23 I C 2.665 178.732 176.117 -0.084 0.000 1.075 23 I CA 1.159 62.445 61.300 -0.022 0.000 1.334 23 I CB -0.236 37.771 38.000 0.012 0.000 1.040 23 I HN -0.083 nan 8.210 nan 0.000 0.405 24 R N -0.265 120.111 120.500 -0.207 0.000 2.096 24 R HA -0.279 4.060 4.340 -0.002 0.000 0.240 24 R C 2.432 178.700 176.300 -0.053 0.000 1.139 24 R CA 2.192 58.185 56.100 -0.178 0.000 0.952 24 R CB -0.820 29.313 30.300 -0.278 0.000 0.854 24 R HN 0.458 nan 8.270 nan 0.000 0.436 25 H N 0.956 119.965 119.070 -0.100 0.000 2.387 25 H HA -0.074 4.481 4.556 -0.001 0.000 0.299 25 H C 1.379 176.673 175.328 -0.055 0.000 1.090 25 H CA 1.894 57.903 56.048 -0.065 0.000 1.332 25 H CB 0.124 29.854 29.762 -0.053 0.000 1.386 25 H HN 0.324 nan 8.280 nan 0.000 0.516 26 E N 0.210 120.272 120.200 -0.230 0.000 2.250 26 E HA 0.181 4.530 4.350 -0.002 0.000 0.192 26 E C 0.937 177.434 176.600 -0.170 0.000 0.986 26 E CA 0.257 56.503 56.400 -0.256 0.000 0.849 26 E CB 0.132 29.765 29.700 -0.111 0.000 0.797 26 E HN 0.503 nan 8.360 nan 0.000 0.482 27 A N 1.868 124.626 122.820 -0.104 0.000 2.609 27 A HA -0.000 4.319 4.320 -0.002 0.000 0.232 27 A C 0.462 177.982 177.584 -0.107 0.000 1.041 27 A CA 0.090 52.095 52.037 -0.053 0.000 0.753 27 A CB 0.156 19.154 19.000 -0.003 0.000 0.966 27 A HN 0.087 nan 8.150 nan 0.000 0.510 28 S N 0.699 116.337 115.700 -0.103 0.000 2.576 28 S HA 0.319 4.788 4.470 -0.002 0.000 0.272 28 S C -0.102 174.276 174.600 -0.371 0.000 1.352 28 S CA 0.031 58.045 58.200 -0.309 0.000 1.021 28 S CB 0.548 63.579 63.200 -0.282 0.000 0.887 28 S HN 0.762 nan 8.310 nan 0.000 0.542 29 D N 0.217 120.180 120.400 -0.728 0.000 2.686 29 D HA 0.567 5.206 4.640 -0.002 0.000 0.249 29 D C -1.537 174.225 176.300 -0.897 0.000 1.260 29 D CA -0.356 53.320 54.000 -0.539 0.000 0.910 29 D CB 0.514 41.150 40.800 -0.275 0.000 1.323 29 D HN 0.213 nan 8.370 nan 0.000 0.561 30 F N 2.486 122.138 119.950 -0.497 0.000 2.620 30 F HA 0.565 5.091 4.527 -0.001 0.000 0.320 30 F C -1.768 173.991 175.800 -0.068 0.000 1.069 30 F CA -1.753 56.006 58.000 -0.401 0.000 0.953 30 F CB 1.562 40.149 39.000 -0.689 0.000 1.322 30 F HN 0.076 nan 8.300 nan 0.000 0.479 31 P HA 0.163 nan 4.420 nan 0.000 0.276 31 P C -0.778 176.684 177.300 0.271 0.000 1.230 31 P CA -0.169 63.055 63.100 0.208 0.000 0.776 31 P CB 0.876 32.661 31.700 0.142 0.000 0.888 32 C N 3.987 123.428 119.300 0.235 0.000 2.641 32 C HA 0.276 4.734 4.460 -0.002 0.000 0.294 32 C C 2.205 177.261 174.990 0.109 0.000 1.496 32 C CA -0.416 58.725 59.018 0.206 0.000 1.672 32 C CB -1.663 26.197 27.740 0.201 0.000 2.763 32 C HN 0.760 nan 8.230 nan 0.000 0.545 33 R N 0.993 121.549 120.500 0.093 0.000 2.097 33 R HA -0.132 4.207 4.340 -0.002 0.000 0.236 33 R C 1.808 178.105 176.300 -0.005 0.000 1.135 33 R CA 2.099 58.225 56.100 0.043 0.000 0.934 33 R CB -0.265 30.064 30.300 0.047 0.000 0.846 33 R HN 0.430 nan 8.270 nan 0.000 0.431 34 V N 1.287 121.203 119.914 0.002 0.000 2.324 34 V HA -0.275 3.844 4.120 -0.002 0.000 0.250 34 V C 2.542 178.461 176.094 -0.293 0.000 1.060 34 V CA 2.024 64.283 62.300 -0.070 0.000 1.042 34 V CB -0.948 30.901 31.823 0.043 0.000 0.650 34 V HN 0.609 nan 8.190 nan 0.000 0.450 35 A N -0.479 122.193 122.820 -0.247 0.000 2.019 35 A HA -0.203 4.115 4.320 -0.002 0.000 0.219 35 A C 2.187 179.596 177.584 -0.293 0.000 1.164 35 A CA 1.722 53.494 52.037 -0.442 0.000 0.644 35 A CB -0.369 18.629 19.000 -0.003 0.000 0.805 35 A HN 0.588 nan 8.150 nan 0.000 0.449 36 K N -0.529 119.784 120.400 -0.146 0.000 2.404 36 K HA 0.278 4.596 4.320 -0.002 0.000 0.194 36 K C -0.296 176.248 176.600 -0.093 0.000 1.023 36 K CA -0.285 55.950 56.287 -0.087 0.000 1.094 36 K CB -0.044 32.441 32.500 -0.025 0.000 0.841 36 K HN 0.411 nan 8.250 nan 0.000 0.523 37 L N 1.952 123.094 121.223 -0.134 0.000 2.490 37 L HA -0.003 4.335 4.340 -0.002 0.000 0.274 37 L C -1.501 175.314 176.870 -0.092 0.000 1.201 37 L CA -1.214 53.566 54.840 -0.100 0.000 0.869 37 L CB 0.304 42.296 42.059 -0.112 0.000 1.123 37 L HN -0.127 nan 8.230 nan 0.000 0.484 38 P HA -0.222 nan 4.420 nan 0.000 0.216 38 P C 1.086 178.363 177.300 -0.038 0.000 1.153 38 P CA 1.417 64.495 63.100 -0.038 0.000 0.858 38 P CB 0.072 31.759 31.700 -0.022 0.000 0.789 39 K N -1.558 118.818 120.400 -0.040 0.000 2.515 39 K HA -0.032 4.286 4.320 -0.002 0.000 0.196 39 K C 1.030 177.612 176.600 -0.031 0.000 1.038 39 K CA 1.196 57.468 56.287 -0.025 0.000 0.967 39 K CB -0.497 31.993 32.500 -0.016 0.000 0.780 39 K HN 0.078 nan 8.250 nan 0.000 0.483 40 N N 1.185 119.833 118.700 -0.086 0.000 2.205 40 N HA 0.000 4.739 4.740 -0.002 0.000 0.201 40 N C 0.922 176.396 175.510 -0.061 0.000 1.128 40 N CA 0.178 53.162 53.050 -0.110 0.000 0.867 40 N CB 0.508 38.741 38.487 -0.423 0.000 0.996 40 N HN 0.311 nan 8.380 nan 0.000 0.503 41 K N 2.019 122.391 120.400 -0.047 0.000 2.059 41 K HA -0.169 4.150 4.320 -0.002 0.000 0.212 41 K C 1.110 177.715 176.600 0.007 0.000 1.050 41 K CA 1.732 58.007 56.287 -0.020 0.000 0.927 41 K CB -0.141 32.351 32.500 -0.014 0.000 0.714 41 K HN 0.410 nan 8.250 nan 0.000 0.447 42 N N -0.740 117.972 118.700 0.021 0.000 2.434 42 N HA -0.037 4.702 4.740 -0.002 0.000 0.196 42 N C 0.801 176.346 175.510 0.058 0.000 1.183 42 N CA -0.171 52.896 53.050 0.028 0.000 0.849 42 N CB 0.250 38.753 38.487 0.027 0.000 0.992 42 N HN 0.137 nan 8.380 nan 0.000 0.460 43 R N -0.450 120.110 120.500 0.101 0.000 2.397 43 R HA 0.203 4.541 4.340 -0.002 0.000 0.241 43 R C -0.524 175.868 176.300 0.154 0.000 0.914 43 R CA -0.204 55.999 56.100 0.171 0.000 1.071 43 R CB 0.264 30.757 30.300 0.322 0.000 1.116 43 R HN 0.248 nan 8.270 nan 0.000 0.524 44 N N 0.991 119.747 118.700 0.094 0.000 2.372 44 N HA 0.132 4.870 4.740 -0.002 0.000 0.291 44 N C 0.186 175.657 175.510 -0.065 0.000 1.024 44 N CA -0.214 52.868 53.050 0.054 0.000 0.873 44 N CB 2.297 40.833 38.487 0.082 0.000 1.206 44 N HN 0.015 nan 8.380 nan 0.000 0.486 45 R N 1.874 122.266 120.500 -0.179 0.000 2.073 45 R HA 0.007 4.346 4.340 -0.002 0.000 0.229 45 R C -0.368 175.580 176.300 -0.588 0.000 1.120 45 R CA 1.335 57.158 56.100 -0.462 0.000 0.967 45 R CB 0.206 30.084 30.300 -0.704 0.000 0.862 45 R HN 0.487 nan 8.270 nan 0.000 0.436 46 Y N -0.694 119.615 120.300 0.016 0.000 2.376 46 Y HA 0.349 4.898 4.550 -0.002 0.000 0.340 46 Y C 0.677 176.589 175.900 0.021 0.000 0.965 46 Y CA -1.108 57.001 58.100 0.015 0.000 1.078 46 Y CB 1.554 40.020 38.460 0.010 0.000 1.193 46 Y HN -0.170 nan 8.280 nan 0.000 0.452 47 R N 1.046 121.646 120.500 0.167 0.000 2.189 47 R HA -0.122 4.216 4.340 -0.002 0.000 0.223 47 R C 0.422 176.781 176.300 0.099 0.000 1.092 47 R CA 1.763 57.924 56.100 0.101 0.000 0.989 47 R CB 0.102 30.447 30.300 0.074 0.000 0.876 47 R HN 0.872 nan 8.270 nan 0.000 0.457 48 D N -0.941 119.529 120.400 0.117 0.000 2.342 48 D HA 0.008 4.647 4.640 -0.002 0.000 0.221 48 D C -0.349 175.998 176.300 0.078 0.000 1.101 48 D CA -0.009 54.040 54.000 0.081 0.000 0.837 48 D CB 0.514 41.346 40.800 0.053 0.000 0.938 48 D HN -0.082 nan 8.370 nan 0.000 0.508 49 V N 0.829 120.811 119.914 0.114 0.000 2.340 49 V HA 0.396 4.515 4.120 -0.002 0.000 0.277 49 V C -0.486 175.655 176.094 0.080 0.000 1.017 49 V CA -0.505 61.850 62.300 0.091 0.000 0.820 49 V CB 1.256 33.168 31.823 0.149 0.000 1.028 49 V HN 0.067 nan 8.190 nan 0.000 0.436 50 S N 5.980 121.699 115.700 0.032 0.000 2.599 50 S HA 0.721 5.190 4.470 -0.002 0.000 0.287 50 S C -2.932 171.631 174.600 -0.060 0.000 1.105 50 S CA -1.231 56.995 58.200 0.043 0.000 0.899 50 S CB 2.886 66.134 63.200 0.079 0.000 1.100 50 S HN 0.554 nan 8.310 nan 0.000 0.482 51 P HA 0.414 nan 4.420 nan 0.000 0.288 51 P C -1.094 176.201 177.300 -0.007 0.000 1.267 51 P CA -0.503 62.534 63.100 -0.104 0.000 0.815 51 P CB 0.288 31.976 31.700 -0.021 0.000 0.989 52 F N 1.593 121.559 119.950 0.026 0.000 2.518 52 F HA 0.017 4.543 4.527 -0.002 0.000 0.359 52 F C 1.903 177.672 175.800 -0.052 0.000 1.118 52 F CA 0.291 58.298 58.000 0.010 0.000 1.287 52 F CB -0.434 38.531 39.000 -0.059 0.000 1.132 52 F HN 0.308 nan 8.300 nan 0.000 0.587 53 D N 0.714 121.248 120.400 0.224 0.000 2.123 53 D HA -0.250 4.388 4.640 -0.002 0.000 0.196 53 D C 2.063 178.413 176.300 0.083 0.000 0.992 53 D CA 2.268 56.351 54.000 0.138 0.000 0.833 53 D CB -0.512 40.369 40.800 0.134 0.000 0.954 53 D HN 0.814 nan 8.370 nan 0.000 0.455 54 H N 0.357 119.461 119.070 0.058 0.000 2.457 54 H HA -0.014 4.541 4.556 -0.002 0.000 0.297 54 H C 1.473 176.828 175.328 0.044 0.000 1.092 54 H CA 1.949 57.986 56.048 -0.017 0.000 1.309 54 H CB -0.252 29.392 29.762 -0.197 0.000 1.382 54 H HN 0.088 nan 8.280 nan 0.000 0.535 55 S N 0.278 115.720 115.700 -0.430 0.000 2.629 55 S HA 0.150 4.619 4.470 -0.002 0.000 0.236 55 S C 0.731 175.309 174.600 -0.037 0.000 1.010 55 S CA -0.743 57.368 58.200 -0.148 0.000 0.981 55 S CB -0.027 63.094 63.200 -0.132 0.000 0.919 55 S HN 0.657 nan 8.310 nan 0.000 0.514 56 R N 1.094 121.577 120.500 -0.029 0.000 2.694 56 R HA 0.343 4.682 4.340 -0.002 0.000 0.268 56 R C -0.378 175.910 176.300 -0.021 0.000 1.061 56 R CA -0.520 55.571 56.100 -0.015 0.000 1.133 56 R CB 0.182 30.503 30.300 0.034 0.000 1.020 56 R HN 0.124 nan 8.270 nan 0.000 0.475 57 I N 2.167 122.697 120.570 -0.066 0.000 2.395 57 I HA 0.187 4.356 4.170 -0.002 0.000 0.289 57 I C 0.271 176.345 176.117 -0.070 0.000 1.023 57 I CA -0.484 60.774 61.300 -0.070 0.000 1.350 57 I CB 1.220 39.149 38.000 -0.119 0.000 1.409 57 I HN 0.645 nan 8.210 nan 0.000 0.507 58 K N 6.454 126.845 120.400 -0.015 0.000 2.235 58 K HA 0.547 4.866 4.320 -0.002 0.000 0.266 58 K C -0.652 175.964 176.600 0.026 0.000 0.980 58 K CA -0.666 55.631 56.287 0.016 0.000 0.849 58 K CB 1.803 34.344 32.500 0.068 0.000 1.098 58 K HN 0.402 nan 8.250 nan 0.000 0.445 59 L N 3.223 124.435 121.223 -0.018 0.000 2.439 59 L HA 0.131 4.470 4.340 -0.002 0.000 0.269 59 L C 1.243 178.184 176.870 0.119 0.000 1.179 59 L CA -0.198 54.623 54.840 -0.031 0.000 0.828 59 L CB 0.334 42.344 42.059 -0.082 0.000 1.106 59 L HN 0.735 nan 8.230 nan 0.000 0.467 60 H N 0.418 119.494 119.070 0.010 0.000 2.556 60 H HA -0.040 4.515 4.556 -0.002 0.000 0.268 60 H C 0.326 175.667 175.328 0.021 0.000 0.996 60 H CA -0.404 55.658 56.048 0.024 0.000 1.157 60 H CB 0.176 29.967 29.762 0.048 0.000 1.355 60 H HN 0.584 nan 8.280 nan 0.000 0.597 61 Q N 0.872 120.745 119.800 0.121 0.000 2.306 61 Q HA 0.093 4.432 4.340 -0.002 0.000 0.241 61 Q C 0.026 176.057 176.000 0.052 0.000 0.948 61 Q CA -0.294 55.552 55.803 0.072 0.000 0.886 61 Q CB 1.078 29.843 28.738 0.044 0.000 1.227 61 Q HN 0.380 nan 8.270 nan 0.000 0.457 62 E N 0.956 121.180 120.200 0.041 0.000 2.400 62 E HA -0.095 4.254 4.350 -0.002 0.000 0.195 62 E C 0.562 177.177 176.600 0.025 0.000 1.012 62 E CA 0.557 56.976 56.400 0.031 0.000 0.875 62 E CB 0.245 29.961 29.700 0.026 0.000 0.859 62 E HN 0.783 nan 8.360 nan 0.000 0.498 63 D N 1.277 121.693 120.400 0.025 0.000 2.088 63 D HA -0.139 4.500 4.640 -0.002 0.000 0.196 63 D C 0.370 176.681 176.300 0.018 0.000 0.983 63 D CA 1.091 55.105 54.000 0.023 0.000 0.846 63 D CB 0.250 41.067 40.800 0.029 0.000 0.992 63 D HN -0.077 nan 8.370 nan 0.000 0.448 64 N N -0.719 117.985 118.700 0.005 0.000 2.533 64 N HA 0.110 4.848 4.740 -0.002 0.000 0.289 64 N C -1.483 174.017 175.510 -0.017 0.000 1.103 64 N CA -0.450 52.602 53.050 0.005 0.000 0.877 64 N CB 1.552 40.039 38.487 0.001 0.000 1.419 64 N HN 0.094 nan 8.380 nan 0.000 0.517 65 D N 1.674 122.087 120.400 0.021 0.000 2.319 65 D HA -0.019 4.620 4.640 -0.002 0.000 0.230 65 D C -0.052 176.253 176.300 0.008 0.000 1.094 65 D CA 0.037 54.043 54.000 0.010 0.000 0.856 65 D CB -0.457 40.369 40.800 0.043 0.000 0.915 65 D HN 0.386 nan 8.370 nan 0.000 0.517 66 Y N 0.832 121.072 120.300 -0.099 0.000 2.299 66 Y HA 0.493 5.042 4.550 -0.002 0.000 0.326 66 Y C -0.462 175.367 175.900 -0.118 0.000 1.164 66 Y CA -0.927 57.120 58.100 -0.087 0.000 1.234 66 Y CB 0.623 39.049 38.460 -0.057 0.000 1.219 66 Y HN 0.036 nan 8.280 nan 0.000 0.497 67 I N 5.634 125.509 120.570 -1.159 0.000 2.787 67 I HA 0.213 4.382 4.170 -0.002 0.000 0.294 67 I C -1.518 173.969 176.117 -1.051 0.000 1.365 67 I CA -0.829 59.972 61.300 -0.832 0.000 1.029 67 I CB 1.699 39.473 38.000 -0.378 0.000 1.313 67 I HN 0.647 nan 8.210 nan 0.000 0.431 68 N N 6.111 124.454 118.700 -0.595 0.000 2.549 68 N HA 0.490 5.228 4.740 -0.002 0.000 0.267 68 N C -1.161 174.232 175.510 -0.196 0.000 1.182 68 N CA 0.301 53.177 53.050 -0.291 0.000 1.019 68 N CB 0.280 38.737 38.487 -0.049 0.000 1.380 68 N HN 0.658 nan 8.380 nan 0.000 0.505 69 A N 1.581 124.275 122.820 -0.211 0.000 2.547 69 A HA 0.619 4.938 4.320 -0.002 0.000 0.297 69 A C -0.989 176.530 177.584 -0.108 0.000 1.056 69 A CA -0.654 51.299 52.037 -0.140 0.000 0.688 69 A CB 1.169 20.069 19.000 -0.167 0.000 1.282 69 A HN 0.338 nan 8.150 nan 0.000 0.400 70 S N 0.723 116.384 115.700 -0.066 0.000 2.500 70 S HA 0.591 5.060 4.470 -0.002 0.000 0.301 70 S C -0.857 173.744 174.600 0.001 0.000 1.092 70 S CA -0.503 57.678 58.200 -0.032 0.000 1.030 70 S CB 1.534 64.714 63.200 -0.032 0.000 1.031 70 S HN 1.062 nan 8.310 nan 0.000 0.483 71 L N 3.806 125.039 121.223 0.015 0.000 2.268 71 L HA 0.512 4.851 4.340 -0.002 0.000 0.289 71 L C -1.333 175.514 176.870 -0.038 0.000 1.064 71 L CA -0.246 54.590 54.840 -0.006 0.000 0.824 71 L CB -0.274 41.776 42.059 -0.015 0.000 1.202 71 L HN 0.486 nan 8.230 nan 0.000 0.433 72 I N 5.498 126.027 120.570 -0.068 0.000 2.337 72 I HA 0.273 4.441 4.170 -0.002 0.000 0.291 72 I C 0.264 176.110 176.117 -0.452 0.000 1.046 72 I CA 0.130 61.274 61.300 -0.261 0.000 1.324 72 I CB 0.690 38.712 38.000 0.036 0.000 1.409 72 I HN 0.520 nan 8.210 nan 0.000 0.494 73 K N 7.300 127.056 120.400 -1.074 0.000 2.404 73 K HA 0.445 4.763 4.320 -0.002 0.000 0.257 73 K C -1.053 175.265 176.600 -0.470 0.000 1.026 73 K CA -0.627 55.289 56.287 -0.617 0.000 0.951 73 K CB 0.575 32.818 32.500 -0.427 0.000 1.203 73 K HN 0.381 nan 8.250 nan 0.000 0.446 74 M N 4.085 123.563 119.600 -0.202 0.000 2.094 74 M HA 0.130 4.609 4.480 -0.002 0.000 0.348 74 M C 0.715 176.997 176.300 -0.029 0.000 1.267 74 M CA -0.128 55.144 55.300 -0.046 0.000 1.125 74 M CB 0.898 33.522 32.600 0.039 0.000 1.527 74 M HN 0.532 nan 8.290 nan 0.000 0.447 75 E N 1.927 122.135 120.200 0.014 0.000 2.017 75 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 75 E C 1.481 178.087 176.600 0.009 0.000 0.997 75 E CA 1.340 57.748 56.400 0.014 0.000 0.804 75 E CB -0.001 29.726 29.700 0.044 0.000 0.757 75 E HN 0.741 nan 8.360 nan 0.000 0.448 76 E N 0.691 120.907 120.200 0.026 0.000 2.049 76 E HA -0.188 4.161 4.350 -0.002 0.000 0.198 76 E C 1.892 178.495 176.600 0.005 0.000 1.007 76 E CA 1.347 57.758 56.400 0.019 0.000 0.809 76 E CB -0.091 29.627 29.700 0.029 0.000 0.749 76 E HN 0.179 nan 8.360 nan 0.000 0.450 77 A N 0.083 122.907 122.820 0.008 0.000 2.168 77 A HA -0.116 4.203 4.320 -0.002 0.000 0.215 77 A C 0.668 178.233 177.584 -0.032 0.000 1.152 77 A CA 0.950 52.984 52.037 -0.004 0.000 0.716 77 A CB -0.247 18.762 19.000 0.015 0.000 0.794 77 A HN 0.474 nan 8.150 nan 0.000 0.465 78 Q N -1.726 118.050 119.800 -0.040 0.000 2.452 78 Q HA -0.211 4.128 4.340 -0.002 0.000 0.318 78 Q C -0.073 175.861 176.000 -0.109 0.000 1.386 78 Q CA 1.074 56.839 55.803 -0.064 0.000 0.872 78 Q CB -1.350 27.358 28.738 -0.051 0.000 1.151 78 Q HN 0.761 nan 8.270 nan 0.000 0.417 79 R N -0.170 120.239 120.500 -0.151 0.000 2.651 79 R HA 0.643 4.982 4.340 -0.002 0.000 0.278 79 R C -1.356 174.708 176.300 -0.394 0.000 1.010 79 R CA -0.375 55.552 56.100 -0.289 0.000 0.896 79 R CB 1.960 32.071 30.300 -0.315 0.000 1.211 79 R HN 0.070 nan 8.270 nan 0.000 0.456 80 S N 2.065 117.465 115.700 -0.501 0.000 2.513 80 S HA 0.636 5.104 4.470 -0.002 0.000 0.299 80 S C -1.754 172.523 174.600 -0.539 0.000 1.087 80 S CA -0.487 57.466 58.200 -0.412 0.000 1.012 80 S CB 1.056 64.118 63.200 -0.229 0.000 1.044 80 S HN 0.440 nan 8.310 nan 0.000 0.485 81 Y N 0.558 120.809 120.300 -0.082 0.000 2.492 81 Y HA 0.567 5.116 4.550 -0.002 0.000 0.346 81 Y C -0.402 175.466 175.900 -0.054 0.000 0.997 81 Y CA -0.915 57.160 58.100 -0.040 0.000 1.025 81 Y CB 1.021 39.483 38.460 0.005 0.000 1.263 81 Y HN 0.445 nan 8.280 nan 0.000 0.454 82 I N 4.155 124.791 120.570 0.110 0.000 2.328 82 I HA 0.251 4.419 4.170 -0.002 0.000 0.287 82 I C -1.173 174.967 176.117 0.039 0.000 1.012 82 I CA -0.552 60.763 61.300 0.025 0.000 1.195 82 I CB 0.782 38.749 38.000 -0.054 0.000 1.350 82 I HN 0.342 nan 8.210 nan 0.000 0.464 83 L N 6.235 127.480 121.223 0.036 0.000 2.289 83 L HA 0.546 4.885 4.340 -0.002 0.000 0.285 83 L C 0.251 177.124 176.870 0.006 0.000 1.049 83 L CA 0.345 55.203 54.840 0.031 0.000 0.804 83 L CB 1.619 43.694 42.059 0.026 0.000 1.195 83 L HN 0.490 nan 8.230 nan 0.000 0.428 84 T N 1.914 116.486 114.554 0.032 0.000 2.864 84 T HA 0.440 4.788 4.350 -0.002 0.000 0.299 84 T C -0.965 173.752 174.700 0.028 0.000 1.166 84 T CA -0.711 61.393 62.100 0.008 0.000 1.007 84 T CB 1.315 70.179 68.868 -0.006 0.000 1.219 84 T HN 0.654 nan 8.240 nan 0.000 0.506 85 Q N 1.354 121.141 119.800 -0.021 0.000 2.382 85 Q HA 0.555 4.893 4.340 -0.002 0.000 0.229 85 Q C 0.562 176.459 176.000 -0.173 0.000 1.006 85 Q CA -0.784 54.998 55.803 -0.035 0.000 0.916 85 Q CB 0.192 28.907 28.738 -0.039 0.000 1.235 85 Q HN 0.745 nan 8.270 nan 0.000 0.512 86 G N 2.252 110.935 108.800 -0.194 0.000 2.365 86 G HA2 0.245 4.204 3.960 -0.002 0.000 0.249 86 G HA3 0.245 4.204 3.960 -0.002 0.000 0.249 86 G C -2.149 172.501 174.900 -0.416 0.000 1.288 86 G CA -0.917 43.920 45.100 -0.437 0.000 0.887 86 G HN 0.595 nan 8.290 nan 0.000 0.524 87 P HA 0.084 nan 4.420 nan 0.000 0.268 87 P C -0.068 177.083 177.300 -0.250 0.000 1.208 87 P CA -0.058 62.772 63.100 -0.450 0.000 0.777 87 P CB 1.222 32.485 31.700 -0.728 0.000 0.875 88 L N 3.318 124.439 121.223 -0.170 0.000 2.387 88 L HA 0.307 4.646 4.340 -0.002 0.000 0.266 88 L C -1.184 175.640 176.870 -0.076 0.000 1.059 88 L CA -2.245 52.529 54.840 -0.110 0.000 0.801 88 L CB 0.842 42.847 42.059 -0.090 0.000 1.223 88 L HN 0.183 nan 8.230 nan 0.000 0.456 89 P HA -0.163 nan 4.420 nan 0.000 0.218 89 P C 0.474 177.763 177.300 -0.018 0.000 1.146 89 P CA 1.235 64.325 63.100 -0.017 0.000 0.820 89 P CB 0.026 31.715 31.700 -0.018 0.000 0.778 90 N N -2.334 116.339 118.700 -0.045 0.000 2.236 90 N HA 0.013 4.751 4.740 -0.002 0.000 0.196 90 N C 0.641 176.034 175.510 -0.195 0.000 1.114 90 N CA 0.760 53.767 53.050 -0.072 0.000 0.859 90 N CB -0.671 37.799 38.487 -0.028 0.000 0.982 90 N HN 0.154 nan 8.380 nan 0.000 0.493 91 T N -4.140 110.309 114.554 -0.174 0.000 3.132 91 T HA 0.234 4.583 4.350 -0.002 0.000 0.274 91 T C 1.429 176.001 174.700 -0.213 0.000 1.011 91 T CA -0.275 61.682 62.100 -0.239 0.000 0.899 91 T CB -0.869 67.990 68.868 -0.014 0.000 1.089 91 T HN 0.090 nan 8.240 nan 0.000 0.543 92 C N 1.508 120.709 119.300 -0.165 0.000 2.440 92 C HA 0.205 4.664 4.460 -0.002 0.000 0.278 92 C C 3.035 177.817 174.990 -0.347 0.000 1.295 92 C CA 0.840 59.762 59.018 -0.158 0.000 1.738 92 C CB -1.285 26.539 27.740 0.140 0.000 1.987 92 C HN 0.779 nan 8.230 nan 0.000 0.492 93 G N -0.483 108.159 108.800 -0.264 0.000 2.402 93 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.216 93 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.216 93 G C 1.135 175.992 174.900 -0.072 0.000 1.162 93 G CA 0.754 45.727 45.100 -0.212 0.000 0.777 93 G HN 0.730 nan 8.290 nan 0.000 0.539 94 H N -1.227 117.813 119.070 -0.050 0.000 2.353 94 H HA -0.024 4.531 4.556 -0.002 0.000 0.300 94 H C 2.223 177.482 175.328 -0.115 0.000 1.090 94 H CA 0.972 56.983 56.048 -0.062 0.000 1.327 94 H CB -0.134 29.593 29.762 -0.058 0.000 1.383 94 H HN 0.360 nan 8.280 nan 0.000 0.508 95 F N 0.535 120.350 119.950 -0.226 0.000 2.069 95 F HA -0.268 4.258 4.527 -0.002 0.000 0.298 95 F C 1.627 177.145 175.800 -0.470 0.000 1.113 95 F CA 1.524 59.255 58.000 -0.448 0.000 1.214 95 F CB -0.412 38.161 39.000 -0.711 0.000 0.978 95 F HN 0.113 nan 8.300 nan 0.000 0.474 96 W N 0.779 122.033 121.300 -0.077 0.000 2.465 96 W HA -0.073 4.586 4.660 -0.002 0.000 0.268 96 W C 2.499 178.978 176.519 -0.068 0.000 1.242 96 W CA 1.043 58.326 57.345 -0.104 0.000 1.248 96 W CB -0.382 28.974 29.460 -0.172 0.000 1.118 96 W HN 0.160 nan 8.180 nan 0.000 0.587 97 E N 0.671 120.927 120.200 0.094 0.000 2.106 97 E HA -0.261 4.088 4.350 -0.002 0.000 0.192 97 E C 2.132 178.743 176.600 0.017 0.000 0.984 97 E CA 1.364 57.815 56.400 0.085 0.000 0.806 97 E CB -0.288 29.444 29.700 0.054 0.000 0.750 97 E HN 0.308 nan 8.360 nan 0.000 0.458 98 M N 0.297 119.820 119.600 -0.128 0.000 2.132 98 M HA -0.145 4.334 4.480 -0.002 0.000 0.263 98 M C 2.061 178.237 176.300 -0.206 0.000 1.065 98 M CA 1.232 56.399 55.300 -0.222 0.000 1.122 98 M CB 0.061 32.459 32.600 -0.337 0.000 1.365 98 M HN 0.047 nan 8.290 nan 0.000 0.411 99 V N 0.203 119.972 119.914 -0.242 0.000 2.332 99 V HA -0.318 3.800 4.120 -0.002 0.000 0.248 99 V C 2.138 178.257 176.094 0.041 0.000 1.055 99 V CA 2.242 64.464 62.300 -0.131 0.000 1.038 99 V CB -1.052 30.753 31.823 -0.029 0.000 0.651 99 V HN 0.765 nan 8.190 nan 0.000 0.450 100 W N 1.173 122.465 121.300 -0.014 0.000 2.353 100 W HA -0.175 4.483 4.660 -0.002 0.000 0.319 100 W C 2.397 178.888 176.519 -0.047 0.000 1.207 100 W CA 2.092 59.441 57.345 0.008 0.000 1.291 100 W CB -0.327 29.154 29.460 0.035 0.000 1.159 100 W HN 0.335 nan 8.180 nan 0.000 0.478 101 E N -0.232 120.025 120.200 0.094 0.000 2.118 101 E HA -0.265 4.084 4.350 -0.002 0.000 0.195 101 E C 1.935 178.437 176.600 -0.164 0.000 0.992 101 E CA 1.260 57.588 56.400 -0.121 0.000 0.804 101 E CB -0.262 29.135 29.700 -0.504 0.000 0.741 101 E HN 0.202 nan 8.360 nan 0.000 0.458 102 Q N 0.189 119.896 119.800 -0.155 0.000 2.444 102 Q HA 0.035 4.374 4.340 -0.002 0.000 0.206 102 Q C -0.030 175.900 176.000 -0.116 0.000 0.948 102 Q CA 0.260 55.992 55.803 -0.119 0.000 0.946 102 Q CB 0.310 28.973 28.738 -0.126 0.000 1.027 102 Q HN 0.217 nan 8.270 nan 0.000 0.513 103 K N 0.264 120.561 120.400 -0.171 0.000 3.069 103 K HA -0.123 4.196 4.320 -0.002 0.000 0.267 103 K C -0.452 176.085 176.600 -0.104 0.000 1.082 103 K CA 0.338 56.513 56.287 -0.188 0.000 0.782 103 K CB -1.763 30.650 32.500 -0.144 0.000 1.230 103 K HN 0.076 nan 8.250 nan 0.000 0.488 104 S N -0.000 115.644 115.700 -0.093 0.000 2.572 104 S HA 0.129 4.598 4.470 -0.002 0.000 0.279 104 S C 1.301 175.861 174.600 -0.066 0.000 1.341 104 S CA -0.244 57.917 58.200 -0.064 0.000 1.043 104 S CB 1.533 64.691 63.200 -0.069 0.000 0.887 104 S HN 0.440 nan 8.310 nan 0.000 0.516 105 R N 1.736 122.170 120.500 -0.110 0.000 2.167 105 R HA 0.282 4.621 4.340 -0.002 0.000 0.201 105 R C 0.660 176.942 176.300 -0.029 0.000 1.024 105 R CA 0.830 56.806 56.100 -0.207 0.000 1.053 105 R CB -0.219 29.683 30.300 -0.662 0.000 0.987 105 R HN 0.658 nan 8.270 nan 0.000 0.493 106 G N -0.316 108.510 108.800 0.043 0.000 2.519 106 G HA2 0.579 4.537 3.960 -0.002 0.000 0.307 106 G HA3 0.579 4.537 3.960 -0.002 0.000 0.307 106 G C -1.707 173.304 174.900 0.186 0.000 1.266 106 G CA -0.521 44.693 45.100 0.190 0.000 0.970 106 G HN 0.015 nan 8.290 nan 0.000 0.481 107 V N 1.052 121.132 119.914 0.277 0.000 2.487 107 V HA 0.451 4.570 4.120 -0.002 0.000 0.298 107 V C -0.374 175.840 176.094 0.200 0.000 1.028 107 V CA -0.687 61.772 62.300 0.263 0.000 0.860 107 V CB 1.690 33.786 31.823 0.455 0.000 0.991 107 V HN 0.547 nan 8.190 nan 0.000 0.427 108 V N 6.198 126.129 119.914 0.028 0.000 2.328 108 V HA 0.468 4.587 4.120 -0.002 0.000 0.278 108 V C -0.061 175.824 176.094 -0.349 0.000 1.021 108 V CA -0.295 61.919 62.300 -0.143 0.000 0.838 108 V CB 1.437 33.006 31.823 -0.424 0.000 0.999 108 V HN 0.908 nan 8.190 nan 0.000 0.447 109 M N 5.865 125.237 119.600 -0.380 0.000 2.149 109 M HA 0.506 4.985 4.480 -0.002 0.000 0.342 109 M C -0.455 175.689 176.300 -0.259 0.000 1.068 109 M CA -0.405 54.522 55.300 -0.621 0.000 0.991 109 M CB 1.140 33.334 32.600 -0.676 0.000 1.596 109 M HN 0.571 nan 8.290 nan 0.000 0.439 110 L N 4.676 125.750 121.223 -0.249 0.000 2.818 110 L HA 0.305 4.644 4.340 -0.002 0.000 0.243 110 L C -0.080 176.771 176.870 -0.033 0.000 1.185 110 L CA -0.435 54.338 54.840 -0.111 0.000 0.988 110 L CB -0.709 41.207 42.059 -0.239 0.000 1.292 110 L HN 0.716 nan 8.230 nan 0.000 0.519 111 N N -0.561 118.179 118.700 0.066 0.000 3.157 111 N HA 0.440 5.179 4.740 -0.002 0.000 0.291 111 N C -0.760 174.945 175.510 0.324 0.000 1.515 111 N CA -0.921 52.207 53.050 0.129 0.000 0.807 111 N CB 1.269 39.781 38.487 0.042 0.000 1.672 111 N HN -0.138 nan 8.380 nan 0.000 0.592 112 R N -0.633 120.024 120.500 0.262 0.000 2.720 112 R HA 0.519 4.858 4.340 -0.002 0.000 0.272 112 R C 0.986 177.437 176.300 0.251 0.000 0.991 112 R CA -0.949 55.338 56.100 0.312 0.000 1.010 112 R CB 1.727 32.139 30.300 0.186 0.000 1.141 112 R HN 0.312 nan 8.270 nan 0.000 0.494 113 V N 1.238 121.314 119.914 0.269 0.000 2.392 113 V HA -0.167 3.952 4.120 -0.002 0.000 0.249 113 V C 0.991 177.148 176.094 0.106 0.000 1.059 113 V CA 1.620 64.027 62.300 0.178 0.000 1.051 113 V CB -0.266 31.627 31.823 0.116 0.000 0.658 113 V HN 0.635 nan 8.190 nan 0.000 0.455 114 M N 0.166 119.821 119.600 0.092 0.000 2.253 114 M HA 0.475 4.954 4.480 -0.002 0.000 0.314 114 M C -1.417 174.914 176.300 0.052 0.000 1.019 114 M CA -0.165 55.170 55.300 0.058 0.000 0.932 114 M CB 1.818 34.441 32.600 0.039 0.000 1.606 114 M HN 0.156 nan 8.290 nan 0.000 0.430 115 E N 4.398 124.618 120.200 0.034 0.000 2.308 115 E HA 0.342 4.691 4.350 -0.002 0.000 0.275 115 E C -0.936 175.655 176.600 -0.016 0.000 0.890 115 E CA -0.868 55.535 56.400 0.005 0.000 0.754 115 E CB 1.707 31.405 29.700 -0.004 0.000 1.207 115 E HN 0.664 nan 8.360 nan 0.000 0.426 116 K N 0.685 121.065 120.400 -0.035 0.000 3.230 116 K HA -0.235 4.084 4.320 -0.002 0.000 0.285 116 K C 0.570 177.180 176.600 0.017 0.000 1.196 116 K CA 0.889 57.164 56.287 -0.021 0.000 0.838 116 K CB -1.784 30.686 32.500 -0.049 0.000 1.262 116 K HN 1.176 nan 8.250 nan 0.000 0.492 117 G N -0.029 108.783 108.800 0.021 0.000 2.153 117 G HA2 -0.368 3.590 3.960 -0.002 0.000 0.252 117 G HA3 -0.368 3.590 3.960 -0.002 0.000 0.252 117 G C -0.002 174.913 174.900 0.025 0.000 0.994 117 G CA 0.955 46.070 45.100 0.026 0.000 0.698 117 G HN 1.113 nan 8.290 nan 0.000 0.521 118 S N -1.250 114.465 115.700 0.025 0.000 2.618 118 S HA 0.778 5.247 4.470 -0.002 0.000 0.277 118 S C -0.370 174.249 174.600 0.031 0.000 1.138 118 S CA -1.224 56.993 58.200 0.028 0.000 0.844 118 S CB 1.973 65.194 63.200 0.036 0.000 1.127 118 S HN 0.682 nan 8.310 nan 0.000 0.474 119 L N 2.098 123.337 121.223 0.026 0.000 2.360 119 L HA 0.397 4.736 4.340 -0.002 0.000 0.276 119 L C 0.864 177.757 176.870 0.038 0.000 1.121 119 L CA -0.489 54.367 54.840 0.027 0.000 0.845 119 L CB 0.374 42.438 42.059 0.009 0.000 1.143 119 L HN 0.729 nan 8.230 nan 0.000 0.452 120 K N 1.736 122.170 120.400 0.057 0.000 2.355 120 K HA 0.219 4.538 4.320 -0.002 0.000 0.198 120 K C -0.230 176.406 176.600 0.060 0.000 1.039 120 K CA 0.204 56.537 56.287 0.077 0.000 1.075 120 K CB 0.566 33.118 32.500 0.086 0.000 0.870 120 K HN 0.638 nan 8.250 nan 0.000 0.540 121 C N 0.222 119.554 119.300 0.052 0.000 3.254 121 C HA 0.621 5.080 4.460 -0.002 0.000 0.405 121 C C -0.846 174.178 174.990 0.056 0.000 1.027 121 C CA -0.994 58.049 59.018 0.042 0.000 1.192 121 C CB 0.660 28.480 27.740 0.135 0.000 1.567 121 C HN 0.449 nan 8.230 nan 0.000 0.582 122 A N 3.316 126.150 122.820 0.023 0.000 2.366 122 A HA 0.528 4.846 4.320 -0.002 0.000 0.249 122 A C 0.171 177.801 177.584 0.076 0.000 1.084 122 A CA 0.087 52.142 52.037 0.029 0.000 0.794 122 A CB 0.258 19.261 19.000 0.005 0.000 1.034 122 A HN 1.050 nan 8.150 nan 0.000 0.491 123 Q N 1.137 120.902 119.800 -0.058 0.000 2.641 123 Q HA 0.218 4.556 4.340 -0.002 0.000 0.225 123 Q C -0.075 175.822 176.000 -0.171 0.000 1.309 123 Q CA 0.334 55.956 55.803 -0.302 0.000 0.935 123 Q CB -0.692 27.833 28.738 -0.356 0.000 1.557 123 Q HN 0.720 nan 8.270 nan 0.000 0.563 124 Y N 0.849 121.150 120.300 0.002 0.000 2.546 124 Y HA 0.249 4.798 4.550 -0.002 0.000 0.287 124 Y C -0.430 175.804 175.900 0.557 0.000 1.158 124 Y CA -1.004 57.251 58.100 0.259 0.000 1.307 124 Y CB -0.325 38.171 38.460 0.061 0.000 1.036 124 Y HN 0.402 nan 8.280 nan 0.000 0.532 125 W N 0.913 122.132 121.300 -0.135 0.000 2.844 125 W HA 0.739 5.398 4.660 -0.002 0.000 0.340 125 W C -3.099 173.365 176.519 -0.091 0.000 1.093 125 W CA -3.339 53.957 57.345 -0.082 0.000 1.212 125 W CB 0.872 30.142 29.460 -0.316 0.000 1.422 125 W HN -0.328 nan 8.180 nan 0.000 0.515 126 P HA 0.023 nan 4.420 nan 0.000 0.271 126 P C -0.261 176.979 177.300 -0.101 0.000 1.220 126 P CA 0.452 63.472 63.100 -0.133 0.000 0.768 126 P CB 1.662 33.325 31.700 -0.062 0.000 0.848 127 Q N 1.326 121.020 119.800 -0.176 0.000 2.408 127 Q HA 0.075 4.413 4.340 -0.002 0.000 0.205 127 Q C 0.167 176.164 176.000 -0.006 0.000 0.919 127 Q CA 0.777 56.536 55.803 -0.073 0.000 0.932 127 Q CB 0.273 28.927 28.738 -0.140 0.000 1.058 127 Q HN 0.478 nan 8.270 nan 0.000 0.517 128 K N -0.267 120.117 120.400 -0.027 0.000 2.443 128 K HA 0.173 4.492 4.320 -0.002 0.000 0.252 128 K C -0.365 176.226 176.600 -0.015 0.000 0.933 128 K CA -0.353 55.925 56.287 -0.015 0.000 0.792 128 K CB 1.820 34.301 32.500 -0.032 0.000 1.185 128 K HN -0.152 nan 8.250 nan 0.000 0.425 129 E N 1.661 121.859 120.200 -0.003 0.000 2.086 129 E HA -0.280 4.068 4.350 -0.002 0.000 0.200 129 E C 1.523 178.111 176.600 -0.021 0.000 1.012 129 E CA 1.882 58.278 56.400 -0.006 0.000 0.812 129 E CB 0.152 29.851 29.700 -0.001 0.000 0.743 129 E HN 0.626 nan 8.360 nan 0.000 0.453 130 E N 0.570 120.756 120.200 -0.024 0.000 2.418 130 E HA -0.130 4.218 4.350 -0.002 0.000 0.197 130 E C 0.042 176.616 176.600 -0.043 0.000 1.026 130 E CA 0.765 57.147 56.400 -0.030 0.000 0.862 130 E CB 0.115 29.799 29.700 -0.027 0.000 0.799 130 E HN 0.015 nan 8.360 nan 0.000 0.518 131 K N 2.937 123.307 120.400 -0.051 0.000 2.432 131 K HA 0.125 4.444 4.320 -0.002 0.000 0.226 131 K C 0.277 176.825 176.600 -0.086 0.000 1.057 131 K CA -0.230 56.015 56.287 -0.070 0.000 1.034 131 K CB 0.999 33.454 32.500 -0.075 0.000 1.561 131 K HN 0.262 nan 8.250 nan 0.000 0.492 132 E N 2.696 122.842 120.200 -0.090 0.000 2.369 132 E HA 0.227 4.576 4.350 -0.002 0.000 0.255 132 E C -0.398 176.102 176.600 -0.166 0.000 1.172 132 E CA -0.258 56.075 56.400 -0.112 0.000 0.932 132 E CB 0.959 30.599 29.700 -0.100 0.000 1.040 132 E HN 0.222 nan 8.360 nan 0.000 0.454 133 M N 1.024 120.489 119.600 -0.225 0.000 2.456 133 M HA 0.419 4.898 4.480 -0.002 0.000 0.324 133 M C -0.621 175.387 176.300 -0.487 0.000 1.124 133 M CA -0.928 54.139 55.300 -0.388 0.000 0.959 133 M CB 1.808 34.119 32.600 -0.482 0.000 1.692 133 M HN 0.321 nan 8.290 nan 0.000 0.444 134 I N 3.032 123.279 120.570 -0.538 0.000 2.418 134 I HA 0.335 4.504 4.170 -0.002 0.000 0.287 134 I C -1.196 174.618 176.117 -0.505 0.000 1.008 134 I CA -0.436 60.620 61.300 -0.406 0.000 1.104 134 I CB 1.212 39.086 38.000 -0.210 0.000 1.264 134 I HN 0.593 nan 8.210 nan 0.000 0.438 135 F N 5.094 125.032 119.950 -0.018 0.000 2.351 135 F HA 0.341 4.867 4.527 -0.002 0.000 0.362 135 F C 1.658 177.457 175.800 -0.002 0.000 1.131 135 F CA -0.463 57.543 58.000 0.011 0.000 1.187 135 F CB 0.372 39.411 39.000 0.065 0.000 1.434 135 F HN 0.504 nan 8.300 nan 0.000 0.553 136 E N 1.115 121.364 120.200 0.082 0.000 2.085 136 E HA -0.241 4.107 4.350 -0.002 0.000 0.194 136 E C 1.679 178.324 176.600 0.075 0.000 0.994 136 E CA 1.641 58.072 56.400 0.051 0.000 0.801 136 E CB -0.026 29.683 29.700 0.016 0.000 0.743 136 E HN 0.664 nan 8.360 nan 0.000 0.453 137 D N 0.327 120.788 120.400 0.102 0.000 2.144 137 D HA -0.149 4.490 4.640 -0.002 0.000 0.199 137 D C 1.772 178.139 176.300 0.112 0.000 0.984 137 D CA 1.848 55.909 54.000 0.101 0.000 0.834 137 D CB -0.597 40.266 40.800 0.104 0.000 0.955 137 D HN 0.248 nan 8.370 nan 0.000 0.465 138 T N -4.122 110.512 114.554 0.133 0.000 3.085 138 T HA 0.151 4.500 4.350 -0.002 0.000 0.264 138 T C 0.396 175.130 174.700 0.057 0.000 1.019 138 T CA -0.146 62.016 62.100 0.105 0.000 0.910 138 T CB -0.663 68.278 68.868 0.121 0.000 1.059 138 T HN 0.058 nan 8.240 nan 0.000 0.542 139 N N 0.799 119.535 118.700 0.060 0.000 2.667 139 N HA -0.129 4.610 4.740 -0.002 0.000 0.263 139 N C -1.108 174.386 175.510 -0.027 0.000 1.038 139 N CA 0.410 53.466 53.050 0.009 0.000 0.749 139 N CB -1.647 36.827 38.487 -0.023 0.000 0.892 139 N HN 0.706 nan 8.380 nan 0.000 0.546 140 L N -0.184 121.071 121.223 0.055 0.000 2.388 140 L HA 0.525 4.864 4.340 -0.002 0.000 0.264 140 L C 0.155 177.071 176.870 0.078 0.000 0.998 140 L CA -0.884 53.980 54.840 0.041 0.000 0.817 140 L CB 2.150 44.285 42.059 0.127 0.000 1.338 140 L HN 0.098 nan 8.230 nan 0.000 0.414 141 K N 2.337 122.729 120.400 -0.013 0.000 2.324 141 K HA 0.697 5.016 4.320 -0.002 0.000 0.253 141 K C -1.903 174.652 176.600 -0.075 0.000 0.932 141 K CA -0.668 55.583 56.287 -0.060 0.000 0.799 141 K CB 2.192 34.645 32.500 -0.079 0.000 1.154 141 K HN 0.394 nan 8.250 nan 0.000 0.425 142 L N 2.724 123.875 121.223 -0.120 0.000 2.409 142 L HA 0.519 4.857 4.340 -0.002 0.000 0.272 142 L C -1.469 175.323 176.870 -0.130 0.000 0.980 142 L CA 0.123 54.861 54.840 -0.171 0.000 0.826 142 L CB 2.273 44.169 42.059 -0.271 0.000 1.268 142 L HN 0.671 nan 8.230 nan 0.000 0.407 143 T N 5.131 119.627 114.554 -0.096 0.000 2.861 143 T HA 0.464 4.813 4.350 -0.002 0.000 0.287 143 T C -1.018 173.665 174.700 -0.028 0.000 1.003 143 T CA -0.377 61.689 62.100 -0.058 0.000 0.977 143 T CB 1.551 70.394 68.868 -0.043 0.000 0.996 143 T HN 0.528 nan 8.240 nan 0.000 0.448 144 L N 4.908 126.129 121.223 -0.003 0.000 2.325 144 L HA 0.331 4.669 4.340 -0.002 0.000 0.284 144 L C 0.649 177.530 176.870 0.019 0.000 1.089 144 L CA -0.009 54.850 54.840 0.031 0.000 0.836 144 L CB -0.230 41.867 42.059 0.063 0.000 1.184 144 L HN 0.592 nan 8.230 nan 0.000 0.444 145 I N 2.474 123.054 120.570 0.018 0.000 2.494 145 I HA 0.129 4.298 4.170 -0.002 0.000 0.250 145 I C 0.834 176.962 176.117 0.018 0.000 1.112 145 I CA 1.161 62.469 61.300 0.014 0.000 1.438 145 I CB -1.025 36.983 38.000 0.012 0.000 1.111 145 I HN 0.825 nan 8.210 nan 0.000 0.431 146 S N 0.466 116.181 115.700 0.024 0.000 2.686 146 S HA 0.457 4.925 4.470 -0.002 0.000 0.273 146 S C -1.136 173.482 174.600 0.031 0.000 1.060 146 S CA -0.995 57.220 58.200 0.026 0.000 0.845 146 S CB 1.769 64.980 63.200 0.018 0.000 1.086 146 S HN 0.320 nan 8.310 nan 0.000 0.461 147 E N 0.150 120.370 120.200 0.033 0.000 2.390 147 E HA 0.649 4.998 4.350 -0.002 0.000 0.277 147 E C -2.089 174.527 176.600 0.027 0.000 0.939 147 E CA -0.841 55.581 56.400 0.037 0.000 0.769 147 E CB 1.907 31.648 29.700 0.068 0.000 1.251 147 E HN 0.437 nan 8.360 nan 0.000 0.450 148 D N 2.469 122.884 120.400 0.026 0.000 2.454 148 D HA 0.312 4.950 4.640 -0.002 0.000 0.247 148 D C -0.970 175.327 176.300 -0.005 0.000 1.129 148 D CA -0.489 53.519 54.000 0.014 0.000 0.877 148 D CB 0.675 41.495 40.800 0.033 0.000 1.082 148 D HN 0.495 nan 8.370 nan 0.000 0.537 149 I N 3.681 124.231 120.570 -0.033 0.000 2.352 149 I HA 0.214 4.383 4.170 -0.002 0.000 0.290 149 I C 0.949 176.969 176.117 -0.162 0.000 1.036 149 I CA -0.185 61.069 61.300 -0.077 0.000 1.336 149 I CB 0.710 38.676 38.000 -0.057 0.000 1.407 149 I HN 0.073 nan 8.210 nan 0.000 0.497 150 K N 3.338 123.566 120.400 -0.286 0.000 2.279 150 K HA 0.470 4.789 4.320 -0.002 0.000 0.238 150 K C 0.843 177.149 176.600 -0.490 0.000 1.084 150 K CA -0.823 55.199 56.287 -0.441 0.000 0.885 150 K CB 1.442 33.519 32.500 -0.705 0.000 1.319 150 K HN 0.384 nan 8.250 nan 0.000 0.494 151 S N 0.401 115.734 115.700 -0.613 0.000 2.359 151 S HA -0.200 4.269 4.470 -0.002 0.000 0.222 151 S C 1.703 176.030 174.600 -0.456 0.000 1.038 151 S CA 1.861 59.741 58.200 -0.533 0.000 1.051 151 S CB -0.372 62.468 63.200 -0.599 0.000 0.944 151 S HN 0.618 nan 8.310 nan 0.000 0.433 152 Y N 0.139 120.279 120.300 -0.267 0.000 2.467 152 Y HA 0.556 5.105 4.550 -0.002 0.000 0.250 152 Y C 0.169 175.840 175.900 -0.382 0.000 1.155 152 Y CA -1.304 56.615 58.100 -0.301 0.000 1.249 152 Y CB -0.460 37.894 38.460 -0.176 0.000 1.146 152 Y HN 0.398 nan 8.280 nan 0.000 0.524 153 Y N -2.795 117.387 120.300 -0.197 0.000 2.702 153 Y HA 0.728 5.276 4.550 -0.002 0.000 0.336 153 Y C -1.375 174.501 175.900 -0.040 0.000 1.203 153 Y CA -2.205 55.812 58.100 -0.138 0.000 1.072 153 Y CB 0.896 39.409 38.460 0.089 0.000 1.327 153 Y HN -0.183 nan 8.280 nan 0.000 0.456 154 T N 2.240 116.945 114.554 0.252 0.000 2.861 154 T HA 0.666 5.015 4.350 -0.002 0.000 0.287 154 T C -1.393 173.463 174.700 0.260 0.000 1.003 154 T CA -0.703 61.499 62.100 0.169 0.000 0.977 154 T CB 1.734 70.631 68.868 0.048 0.000 0.996 154 T HN 0.621 nan 8.240 nan 0.000 0.448 155 V N 4.260 124.277 119.914 0.171 0.000 2.448 155 V HA 0.568 4.687 4.120 -0.002 0.000 0.295 155 V C -0.070 175.992 176.094 -0.054 0.000 1.025 155 V CA -0.890 61.404 62.300 -0.010 0.000 0.859 155 V CB 1.579 33.404 31.823 0.003 0.000 0.988 155 V HN 0.718 nan 8.190 nan 0.000 0.431 156 R N 3.447 123.881 120.500 -0.111 0.000 2.637 156 R HA 0.606 4.945 4.340 -0.002 0.000 0.291 156 R C -1.023 175.240 176.300 -0.062 0.000 0.963 156 R CA -0.804 55.276 56.100 -0.032 0.000 0.901 156 R CB 2.347 32.667 30.300 0.034 0.000 1.160 156 R HN 0.664 nan 8.270 nan 0.000 0.457 157 Q N 2.827 122.614 119.800 -0.022 0.000 2.314 157 Q HA 0.439 4.778 4.340 -0.002 0.000 0.259 157 Q C -0.746 175.259 176.000 0.007 0.000 0.951 157 Q CA -0.341 55.453 55.803 -0.015 0.000 0.909 157 Q CB 1.648 30.383 28.738 -0.005 0.000 1.236 157 Q HN 0.313 nan 8.270 nan 0.000 0.444 158 L N 1.311 122.542 121.223 0.012 0.000 2.341 158 L HA 0.564 4.903 4.340 -0.002 0.000 0.267 158 L C -0.360 176.510 176.870 -0.000 0.000 1.009 158 L CA -0.843 53.998 54.840 0.001 0.000 0.819 158 L CB 2.102 44.152 42.059 -0.015 0.000 1.323 158 L HN 0.573 nan 8.230 nan 0.000 0.425 159 E N 2.107 122.296 120.200 -0.019 0.000 2.155 159 E HA 0.427 4.776 4.350 -0.002 0.000 0.264 159 E C -1.694 174.893 176.600 -0.022 0.000 0.886 159 E CA -0.782 55.620 56.400 0.004 0.000 0.752 159 E CB 1.889 31.594 29.700 0.010 0.000 1.133 159 E HN 0.380 nan 8.360 nan 0.000 0.414 160 L N 4.274 125.520 121.223 0.038 0.000 2.282 160 L HA 0.452 4.791 4.340 -0.002 0.000 0.288 160 L C -0.880 176.076 176.870 0.144 0.000 1.033 160 L CA -0.099 54.773 54.840 0.054 0.000 0.807 160 L CB 1.458 43.622 42.059 0.174 0.000 1.209 160 L HN 0.634 nan 8.230 nan 0.000 0.423 161 E N 3.713 123.914 120.200 0.002 0.000 2.248 161 E HA 0.238 4.586 4.350 -0.002 0.000 0.267 161 E C -1.149 175.266 176.600 -0.308 0.000 0.877 161 E CA -0.782 55.573 56.400 -0.076 0.000 0.759 161 E CB 1.236 30.910 29.700 -0.043 0.000 1.182 161 E HN 0.611 nan 8.360 nan 0.000 0.418 162 N N 5.679 124.036 118.700 -0.572 0.000 2.482 162 N HA 0.077 4.816 4.740 -0.002 0.000 0.242 162 N C 0.896 176.228 175.510 -0.297 0.000 1.100 162 N CA 0.065 52.701 53.050 -0.690 0.000 0.946 162 N CB 0.490 38.364 38.487 -1.022 0.000 1.227 162 N HN 0.685 nan 8.380 nan 0.000 0.508 163 L N 1.963 123.065 121.223 -0.203 0.000 2.187 163 L HA -0.176 4.163 4.340 -0.002 0.000 0.213 163 L C 1.851 178.669 176.870 -0.087 0.000 1.100 163 L CA 1.080 55.853 54.840 -0.112 0.000 0.765 163 L CB -0.397 41.614 42.059 -0.081 0.000 0.904 163 L HN 0.455 nan 8.230 nan 0.000 0.437 164 T N -1.677 112.814 114.554 -0.104 0.000 2.821 164 T HA -0.127 4.222 4.350 -0.002 0.000 0.267 164 T C 1.774 176.451 174.700 -0.038 0.000 1.046 164 T CA 1.853 63.916 62.100 -0.061 0.000 1.139 164 T CB -0.181 68.652 68.868 -0.058 0.000 0.871 164 T HN 0.549 nan 8.240 nan 0.000 0.454 165 T N -1.506 113.019 114.554 -0.048 0.000 3.044 165 T HA 0.233 4.581 4.350 -0.002 0.000 0.260 165 T C 0.828 175.534 174.700 0.010 0.000 1.019 165 T CA -0.092 62.009 62.100 0.003 0.000 0.921 165 T CB -0.028 68.870 68.868 0.051 0.000 1.053 165 T HN 0.342 nan 8.240 nan 0.000 0.533 166 Q N 0.217 120.003 119.800 -0.024 0.000 2.406 166 Q HA -0.200 4.139 4.340 -0.002 0.000 0.236 166 Q C -0.058 175.963 176.000 0.034 0.000 0.799 166 Q CA 1.113 56.912 55.803 -0.007 0.000 1.286 166 Q CB -1.423 27.319 28.738 0.005 0.000 1.615 166 Q HN 0.848 nan 8.270 nan 0.000 0.621 167 E N 1.091 121.334 120.200 0.072 0.000 2.343 167 E HA 0.318 4.667 4.350 -0.002 0.000 0.269 167 E C -0.011 176.743 176.600 0.256 0.000 1.047 167 E CA 0.563 57.081 56.400 0.197 0.000 0.874 167 E CB 0.836 30.743 29.700 0.346 0.000 1.033 167 E HN 0.219 nan 8.360 nan 0.000 0.409 168 T N 1.502 116.220 114.554 0.274 0.000 2.906 168 T HA 0.706 5.054 4.350 -0.002 0.000 0.295 168 T C -0.352 174.508 174.700 0.267 0.000 1.075 168 T CA -1.003 61.260 62.100 0.271 0.000 1.005 168 T CB 1.678 70.626 68.868 0.133 0.000 1.136 168 T HN 0.499 nan 8.240 nan 0.000 0.498 169 R N -0.090 120.563 120.500 0.256 0.000 2.739 169 R HA 0.502 4.841 4.340 -0.002 0.000 0.271 169 R C -1.311 175.053 176.300 0.106 0.000 1.010 169 R CA -0.911 55.269 56.100 0.133 0.000 0.897 169 R CB 2.318 32.648 30.300 0.050 0.000 1.236 169 R HN 0.853 nan 8.270 nan 0.000 0.466 170 E N 2.181 122.417 120.200 0.061 0.000 2.134 170 E HA 0.315 4.663 4.350 -0.002 0.000 0.278 170 E C -1.098 175.529 176.600 0.046 0.000 0.959 170 E CA -0.591 55.838 56.400 0.049 0.000 0.783 170 E CB 0.877 30.598 29.700 0.035 0.000 1.095 170 E HN 0.259 nan 8.360 nan 0.000 0.399 171 I N 4.753 125.365 120.570 0.072 0.000 2.441 171 I HA 0.263 4.432 4.170 -0.002 0.000 0.295 171 I C -0.497 175.670 176.117 0.083 0.000 0.994 171 I CA -0.485 60.882 61.300 0.112 0.000 1.144 171 I CB 1.613 39.762 38.000 0.248 0.000 1.314 171 I HN 0.524 nan 8.210 nan 0.000 0.445 172 L N 5.372 126.633 121.223 0.063 0.000 2.282 172 L HA 0.397 4.736 4.340 -0.002 0.000 0.288 172 L C -0.114 176.712 176.870 -0.074 0.000 1.033 172 L CA -0.521 54.266 54.840 -0.089 0.000 0.807 172 L CB 0.794 42.767 42.059 -0.144 0.000 1.209 172 L HN 0.566 nan 8.230 nan 0.000 0.423 173 H N 4.274 123.172 119.070 -0.287 0.000 2.597 173 H HA 0.295 4.850 4.556 -0.002 0.000 0.303 173 H C -1.339 173.783 175.328 -0.344 0.000 1.057 173 H CA -0.672 55.258 56.048 -0.198 0.000 1.261 173 H CB 0.738 30.375 29.762 -0.208 0.000 1.397 173 H HN 0.381 nan 8.280 nan 0.000 0.461 174 F N 4.674 124.517 119.950 -0.178 0.000 2.313 174 F HA 0.142 4.668 4.527 -0.002 0.000 0.369 174 F C 0.484 176.322 175.800 0.065 0.000 1.109 174 F CA -0.449 57.526 58.000 -0.042 0.000 1.132 174 F CB 0.378 39.232 39.000 -0.242 0.000 1.291 174 F HN 0.570 nan 8.300 nan 0.000 0.496 175 H N 3.716 122.791 119.070 0.008 0.000 2.641 175 H HA 0.176 4.731 4.556 -0.002 0.000 0.295 175 H C -1.097 174.206 175.328 -0.041 0.000 1.070 175 H CA -0.883 55.080 56.048 -0.142 0.000 1.257 175 H CB 0.577 30.155 29.762 -0.306 0.000 1.393 175 H HN 0.626 nan 8.280 nan 0.000 0.464 176 Y N 5.172 125.325 120.300 -0.245 0.000 2.486 176 Y HA -0.002 4.547 4.550 -0.002 0.000 0.348 176 Y C 1.111 176.934 175.900 -0.129 0.000 1.000 176 Y CA 0.167 57.959 58.100 -0.512 0.000 1.253 176 Y CB 0.767 38.722 38.460 -0.843 0.000 1.140 176 Y HN 0.709 nan 8.280 nan 0.000 0.526 177 T N -1.465 112.847 114.554 -0.404 0.000 3.086 177 T HA -0.009 4.340 4.350 -0.002 0.000 0.250 177 T C 0.938 175.510 174.700 -0.213 0.000 1.074 177 T CA 0.583 62.469 62.100 -0.356 0.000 0.988 177 T CB -0.245 68.369 68.868 -0.423 0.000 0.988 177 T HN 0.653 nan 8.240 nan 0.000 0.530 178 T N -2.336 112.013 114.554 -0.342 0.000 3.215 178 T HA 0.216 4.565 4.350 -0.002 0.000 0.271 178 T C 0.091 174.852 174.700 0.102 0.000 1.012 178 T CA -0.891 61.120 62.100 -0.148 0.000 0.899 178 T CB -0.388 68.364 68.868 -0.194 0.000 1.089 178 T HN 0.474 nan 8.240 nan 0.000 0.552 179 W N 4.947 126.340 121.300 0.155 0.000 2.251 179 W HA 0.236 4.895 4.660 -0.002 0.000 0.327 179 W C -2.225 174.305 176.519 0.018 0.000 1.361 179 W CA -2.044 55.403 57.345 0.170 0.000 1.234 179 W CB 0.728 30.268 29.460 0.132 0.000 1.212 179 W HN 0.157 nan 8.180 nan 0.000 0.557 180 P HA -0.103 nan 4.420 nan 0.000 0.269 180 P C 0.520 177.849 177.300 0.048 0.000 1.217 180 P CA 0.428 63.482 63.100 -0.076 0.000 0.783 180 P CB 1.117 32.690 31.700 -0.212 0.000 0.898 181 D N 0.140 120.541 120.400 0.001 0.000 2.144 181 D HA -0.054 4.585 4.640 -0.002 0.000 0.199 181 D C 0.417 176.403 176.300 -0.523 0.000 0.984 181 D CA 1.649 55.523 54.000 -0.209 0.000 0.834 181 D CB -0.057 40.666 40.800 -0.129 0.000 0.955 181 D HN 0.347 nan 8.370 nan 0.000 0.465 182 F N -1.163 118.803 119.950 0.027 0.000 2.588 182 F HA 0.478 5.004 4.527 -0.002 0.000 0.314 182 F C 1.257 177.036 175.800 -0.036 0.000 1.069 182 F CA -0.554 57.453 58.000 0.012 0.000 0.931 182 F CB 1.799 40.794 39.000 -0.008 0.000 1.260 182 F HN 0.059 nan 8.300 nan 0.000 0.465 183 G N 0.577 109.469 108.800 0.152 0.000 2.564 183 G HA2 0.004 3.963 3.960 -0.002 0.000 0.273 183 G HA3 0.004 3.963 3.960 -0.002 0.000 0.273 183 G C -0.881 173.949 174.900 -0.117 0.000 1.242 183 G CA -0.144 44.961 45.100 0.008 0.000 0.951 183 G HN 1.603 nan 8.290 nan 0.000 0.564 184 V N -3.359 116.355 119.914 -0.332 0.000 3.074 184 V HA 0.838 4.957 4.120 -0.002 0.000 0.314 184 V C -2.564 173.014 176.094 -0.859 0.000 1.117 184 V CA -1.933 59.891 62.300 -0.794 0.000 1.014 184 V CB 1.720 33.054 31.823 -0.815 0.000 1.057 184 V HN 0.776 nan 8.190 nan 0.000 0.438 185 P HA 0.201 nan 4.420 nan 0.000 0.265 185 P C 0.200 177.283 177.300 -0.362 0.000 1.193 185 P CA 0.256 62.928 63.100 -0.714 0.000 0.765 185 P CB 0.589 31.861 31.700 -0.714 0.000 0.823 186 E N 0.476 120.562 120.200 -0.191 0.000 2.085 186 E HA -0.116 4.232 4.350 -0.002 0.000 0.194 186 E C 0.730 177.331 176.600 0.001 0.000 0.994 186 E CA 1.364 57.717 56.400 -0.079 0.000 0.801 186 E CB -0.116 29.552 29.700 -0.054 0.000 0.743 186 E HN 0.343 nan 8.360 nan 0.000 0.453 187 S N -0.819 114.890 115.700 0.016 0.000 2.513 187 S HA 0.329 4.798 4.470 -0.002 0.000 0.299 187 S C -2.277 172.408 174.600 0.142 0.000 1.087 187 S CA -1.709 56.526 58.200 0.058 0.000 1.012 187 S CB 1.386 64.593 63.200 0.011 0.000 1.044 187 S HN -0.129 nan 8.310 nan 0.000 0.485 188 P HA 0.202 nan 4.420 nan 0.000 0.249 188 P C 1.133 178.448 177.300 0.025 0.000 1.229 188 P CA 0.190 63.311 63.100 0.035 0.000 0.788 188 P CB 0.010 31.470 31.700 -0.400 0.000 1.072 189 A N 2.149 124.955 122.820 -0.024 0.000 1.869 189 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 189 A C 2.517 180.025 177.584 -0.126 0.000 1.203 189 A CA 3.007 54.992 52.037 -0.088 0.000 0.638 189 A CB -1.626 17.324 19.000 -0.082 0.000 0.831 189 A HN 0.412 nan 8.150 nan 0.000 0.450 190 S N -1.437 114.147 115.700 -0.193 0.000 2.382 190 S HA -0.177 4.292 4.470 -0.002 0.000 0.228 190 S C 1.832 176.513 174.600 0.136 0.000 1.027 190 S CA 1.525 59.478 58.200 -0.411 0.000 0.991 190 S CB -0.749 61.998 63.200 -0.755 0.000 0.823 190 S HN 0.512 nan 8.310 nan 0.000 0.469 191 F N 2.385 122.374 119.950 0.065 0.000 2.134 191 F HA 0.117 4.643 4.527 -0.002 0.000 0.299 191 F C 1.957 177.737 175.800 -0.034 0.000 1.097 191 F CA 0.988 59.011 58.000 0.039 0.000 1.264 191 F CB -0.384 38.666 39.000 0.082 0.000 1.001 191 F HN 0.139 nan 8.300 nan 0.000 0.479 192 L N -0.056 121.096 121.223 -0.118 0.000 2.017 192 L HA -0.259 4.080 4.340 -0.002 0.000 0.208 192 L C 2.328 178.777 176.870 -0.700 0.000 1.073 192 L CA 1.288 55.798 54.840 -0.549 0.000 0.745 192 L CB -0.885 40.900 42.059 -0.458 0.000 0.894 192 L HN 0.146 nan 8.230 nan 0.000 0.432 193 N N -0.084 118.476 118.700 -0.232 0.000 2.104 193 N HA -0.234 4.505 4.740 -0.002 0.000 0.190 193 N C 1.790 177.314 175.510 0.023 0.000 1.024 193 N CA 1.441 54.515 53.050 0.041 0.000 0.853 193 N CB -0.372 38.280 38.487 0.276 0.000 1.008 193 N HN 0.207 nan 8.380 nan 0.000 0.424 194 F N 2.017 121.862 119.950 -0.175 0.000 2.095 194 F HA -0.155 4.371 4.527 -0.002 0.000 0.298 194 F C 2.228 177.806 175.800 -0.370 0.000 1.104 194 F CA 0.821 58.589 58.000 -0.387 0.000 1.232 194 F CB -0.627 38.283 39.000 -0.151 0.000 0.987 194 F HN -0.053 nan 8.300 nan 0.000 0.475 195 L N 0.132 121.077 121.223 -0.464 0.000 1.989 195 L HA -0.223 4.116 4.340 -0.002 0.000 0.211 195 L C 2.283 178.900 176.870 -0.422 0.000 1.071 195 L CA 2.041 56.547 54.840 -0.556 0.000 0.749 195 L CB -1.383 40.216 42.059 -0.767 0.000 0.890 195 L HN 0.247 nan 8.230 nan 0.000 0.431 196 F N -0.336 119.473 119.950 -0.235 0.000 2.161 196 F HA -0.270 4.256 4.527 -0.002 0.000 0.300 196 F C 2.509 178.201 175.800 -0.181 0.000 1.089 196 F CA 1.057 58.964 58.000 -0.156 0.000 1.282 196 F CB -0.376 38.592 39.000 -0.054 0.000 1.010 196 F HN 0.120 nan 8.300 nan 0.000 0.485 197 K N 0.958 121.325 120.400 -0.054 0.000 2.097 197 K HA -0.119 4.199 4.320 -0.002 0.000 0.206 197 K C 1.708 178.091 176.600 -0.361 0.000 1.049 197 K CA 1.210 57.438 56.287 -0.098 0.000 0.933 197 K CB -0.604 31.835 32.500 -0.102 0.000 0.717 197 K HN 0.089 nan 8.250 nan 0.000 0.442 198 V N 0.779 120.247 119.914 -0.744 0.000 2.307 198 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 198 V C 2.336 178.134 176.094 -0.494 0.000 1.045 198 V CA 1.950 63.582 62.300 -1.113 0.000 1.024 198 V CB -0.475 30.774 31.823 -0.957 0.000 0.651 198 V HN 0.299 nan 8.190 nan 0.000 0.449 199 R N 0.077 120.418 120.500 -0.265 0.000 2.094 199 R HA -0.224 4.115 4.340 -0.002 0.000 0.239 199 R C 2.349 178.612 176.300 -0.062 0.000 1.137 199 R CA 2.057 58.090 56.100 -0.111 0.000 0.943 199 R CB -0.463 29.832 30.300 -0.009 0.000 0.850 199 R HN 0.609 nan 8.270 nan 0.000 0.433 200 E N 0.352 120.532 120.200 -0.032 0.000 2.147 200 E HA -0.227 4.121 4.350 -0.002 0.000 0.199 200 E C 2.025 178.646 176.600 0.035 0.000 1.005 200 E CA 1.799 58.208 56.400 0.015 0.000 0.810 200 E CB -0.129 29.601 29.700 0.050 0.000 0.736 200 E HN 0.397 nan 8.360 nan 0.000 0.460 201 S N -0.844 114.878 115.700 0.035 0.000 2.474 201 S HA -0.019 4.450 4.470 -0.002 0.000 0.235 201 S C 1.738 176.388 174.600 0.084 0.000 0.997 201 S CA 0.840 59.105 58.200 0.109 0.000 0.949 201 S CB 0.107 63.464 63.200 0.260 0.000 0.766 201 S HN 0.447 nan 8.310 nan 0.000 0.517 202 G N 0.243 109.071 108.800 0.047 0.000 2.176 202 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.253 202 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.253 202 G C 0.930 175.899 174.900 0.115 0.000 0.979 202 G CA 0.464 45.620 45.100 0.092 0.000 0.641 202 G HN 0.589 nan 8.290 nan 0.000 0.530 203 S N -0.331 115.380 115.700 0.018 0.000 2.442 203 S HA 0.075 4.544 4.470 -0.002 0.000 0.236 203 S C 1.941 176.533 174.600 -0.012 0.000 1.007 203 S CA 1.244 59.430 58.200 -0.023 0.000 0.965 203 S CB -0.092 63.109 63.200 0.001 0.000 0.773 203 S HN 0.507 nan 8.310 nan 0.000 0.504 204 L N 0.859 122.064 121.223 -0.030 0.000 2.628 204 L HA 0.227 4.566 4.340 -0.002 0.000 0.229 204 L C 0.304 177.137 176.870 -0.062 0.000 1.137 204 L CA -0.131 54.672 54.840 -0.063 0.000 0.909 204 L CB 0.198 42.210 42.059 -0.079 0.000 1.137 204 L HN 0.067 nan 8.230 nan 0.000 0.470 205 S N -0.041 115.663 115.700 0.007 0.000 2.632 205 S HA 0.236 4.704 4.470 -0.002 0.000 0.271 205 S C -1.509 173.076 174.600 -0.025 0.000 1.260 205 S CA -0.976 57.219 58.200 -0.009 0.000 1.010 205 S CB 1.424 64.633 63.200 0.015 0.000 0.965 205 S HN -0.092 nan 8.310 nan 0.000 0.534 206 P HA -0.155 nan 4.420 nan 0.000 0.217 206 P C 1.208 178.442 177.300 -0.109 0.000 1.148 206 P CA 0.848 63.898 63.100 -0.082 0.000 0.828 206 P CB 0.028 31.680 31.700 -0.079 0.000 0.783 207 E N -1.144 118.949 120.200 -0.178 0.000 2.526 207 E HA -0.116 4.233 4.350 -0.002 0.000 0.198 207 E C 0.099 176.443 176.600 -0.427 0.000 1.091 207 E CA 0.865 57.090 56.400 -0.293 0.000 0.880 207 E CB -0.639 28.849 29.700 -0.353 0.000 0.873 207 E HN 0.374 nan 8.360 nan 0.000 0.527 208 H N -0.634 118.401 119.070 -0.059 0.000 2.907 208 H HA 0.511 5.065 4.556 -0.002 0.000 0.361 208 H C 0.273 175.556 175.328 -0.076 0.000 1.194 208 H CA -0.355 55.655 56.048 -0.063 0.000 1.152 208 H CB 1.430 31.163 29.762 -0.048 0.000 1.867 208 H HN 0.122 nan 8.280 nan 0.000 0.561 209 G N 0.632 109.473 108.800 0.068 0.000 2.651 209 G HA2 0.276 4.235 3.960 -0.002 0.000 0.260 209 G HA3 0.276 4.235 3.960 -0.002 0.000 0.260 209 G C -2.441 172.443 174.900 -0.027 0.000 1.216 209 G CA -0.991 44.101 45.100 -0.014 0.000 0.913 209 G HN 0.265 nan 8.290 nan 0.000 0.535 210 P HA 0.115 nan 4.420 nan 0.000 0.266 210 P C 0.260 177.531 177.300 -0.048 0.000 1.195 210 P CA -0.403 62.651 63.100 -0.077 0.000 0.768 210 P CB 0.939 32.590 31.700 -0.082 0.000 0.838 211 V N 4.494 124.393 119.914 -0.024 0.000 2.811 211 V HA 0.066 4.185 4.120 -0.002 0.000 0.302 211 V C -0.251 175.861 176.094 0.030 0.000 1.063 211 V CA -0.081 62.232 62.300 0.022 0.000 1.088 211 V CB 0.905 32.773 31.823 0.075 0.000 0.982 211 V HN 0.152 nan 8.190 nan 0.000 0.485 212 V N 7.119 127.036 119.914 0.004 0.000 2.350 212 V HA 0.391 4.510 4.120 -0.002 0.000 0.276 212 V C -0.058 176.061 176.094 0.042 0.000 1.028 212 V CA -0.303 61.983 62.300 -0.024 0.000 0.860 212 V CB 1.370 33.092 31.823 -0.169 0.000 0.990 212 V HN 0.673 nan 8.190 nan 0.000 0.453 213 V N 5.610 125.553 119.914 0.048 0.000 2.581 213 V HA 0.740 4.859 4.120 -0.002 0.000 0.303 213 V C -0.490 175.637 176.094 0.055 0.000 1.041 213 V CA -0.507 61.783 62.300 -0.018 0.000 0.907 213 V CB 1.764 33.580 31.823 -0.012 0.000 0.994 213 V HN 1.194 nan 8.190 nan 0.000 0.442 214 H N 1.739 120.778 119.070 -0.051 0.000 3.060 214 H HA 0.710 5.265 4.556 -0.002 0.000 0.330 214 H C -0.392 174.895 175.328 -0.069 0.000 1.305 214 H CA -0.302 55.719 56.048 -0.045 0.000 1.209 214 H CB 0.906 30.653 29.762 -0.025 0.000 1.913 214 H HN 0.716 nan 8.280 nan 0.000 0.534 215 C N 0.274 119.666 119.300 0.152 0.000 3.382 215 C HA 0.657 5.116 4.460 -0.002 0.000 0.082 215 C C 1.810 176.903 174.990 0.172 0.000 2.409 215 C CA 0.560 59.620 59.018 0.070 0.000 1.501 215 C CB 0.844 28.508 27.740 -0.127 0.000 2.575 215 C HN 0.781 nan 8.230 nan 0.000 0.439 216 S N 0.109 115.859 115.700 0.084 0.000 2.517 216 S HA 0.368 4.837 4.470 -0.002 0.000 0.228 216 S C 1.823 176.554 174.600 0.220 0.000 1.060 216 S CA 1.046 59.331 58.200 0.143 0.000 0.937 216 S CB -0.455 62.845 63.200 0.166 0.000 0.840 216 S HN 0.954 nan 8.310 nan 0.000 0.546 217 A N -0.116 122.826 122.820 0.204 0.000 2.095 217 A HA 0.533 4.852 4.320 -0.002 0.000 0.212 217 A C 1.476 179.119 177.584 0.099 0.000 1.162 217 A CA 0.873 53.048 52.037 0.230 0.000 0.753 217 A CB -0.695 18.356 19.000 0.085 0.000 0.840 217 A HN 1.377 nan 8.150 nan 0.000 0.468 218 G N -0.075 108.758 108.800 0.056 0.000 2.212 218 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.255 218 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.255 218 G C 0.552 175.458 174.900 0.010 0.000 1.062 218 G CA 0.783 45.904 45.100 0.036 0.000 0.815 218 G HN 1.402 nan 8.290 nan 0.000 0.497 219 I N -5.327 115.240 120.570 -0.005 0.000 5.010 219 I HA 0.427 4.595 4.170 -0.002 0.000 0.329 219 I C 1.751 177.865 176.117 -0.006 0.000 1.229 219 I CA 0.789 62.089 61.300 0.000 0.000 1.399 219 I CB -0.320 37.683 38.000 0.006 0.000 1.459 219 I HN 0.109 nan 8.210 nan 0.000 0.500 220 G N 2.059 110.831 108.800 -0.046 0.000 2.654 220 G HA2 0.016 3.975 3.960 -0.002 0.000 0.215 220 G HA3 0.016 3.975 3.960 -0.002 0.000 0.215 220 G C 1.534 176.362 174.900 -0.119 0.000 1.310 220 G CA 0.575 45.632 45.100 -0.071 0.000 0.866 220 G HN 0.200 nan 8.290 nan 0.000 0.558 221 R N 0.394 120.726 120.500 -0.281 0.000 2.091 221 R HA -0.034 4.304 4.340 -0.002 0.000 0.238 221 R C 2.955 179.163 176.300 -0.154 0.000 1.136 221 R CA 1.445 57.270 56.100 -0.457 0.000 0.959 221 R CB -0.509 29.246 30.300 -0.909 0.000 0.856 221 R HN 0.280 nan 8.270 nan 0.000 0.437 222 S N 0.226 115.862 115.700 -0.107 0.000 2.383 222 S HA -0.123 4.346 4.470 -0.002 0.000 0.229 222 S C 2.041 176.676 174.600 0.058 0.000 1.030 222 S CA 1.357 59.548 58.200 -0.014 0.000 1.002 222 S CB -0.438 62.747 63.200 -0.024 0.000 0.829 222 S HN 0.645 nan 8.310 nan 0.000 0.467 223 G N 1.571 110.389 108.800 0.030 0.000 2.418 223 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.217 223 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.217 223 G C 1.663 176.613 174.900 0.083 0.000 1.158 223 G CA 1.692 46.819 45.100 0.046 0.000 0.771 223 G HN 0.637 nan 8.290 nan 0.000 0.545 224 T N -1.534 113.099 114.554 0.131 0.000 2.788 224 T HA -0.111 4.238 4.350 -0.002 0.000 0.268 224 T C 2.108 176.994 174.700 0.310 0.000 1.044 224 T CA 1.289 63.505 62.100 0.193 0.000 1.139 224 T CB -0.373 68.628 68.868 0.221 0.000 0.867 224 T HN 0.143 nan 8.240 nan 0.000 0.454 225 F N 1.543 121.645 119.950 0.254 0.000 2.051 225 F HA -0.022 4.504 4.527 -0.002 0.000 0.296 225 F C 2.607 178.369 175.800 -0.064 0.000 1.122 225 F CA 0.931 59.054 58.000 0.206 0.000 1.201 225 F CB -0.861 38.200 39.000 0.101 0.000 0.978 225 F HN 0.249 nan 8.300 nan 0.000 0.472 226 C N 0.173 119.407 119.300 -0.111 0.000 2.429 226 C HA -0.131 4.328 4.460 -0.002 0.000 0.277 226 C C 2.663 177.433 174.990 -0.368 0.000 1.262 226 C CA 0.843 59.504 59.018 -0.596 0.000 1.733 226 C CB -1.490 25.801 27.740 -0.748 0.000 2.010 226 C HN 0.636 nan 8.230 nan 0.000 0.483 227 L N 1.923 123.053 121.223 -0.154 0.000 2.046 227 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 227 L C 2.570 179.390 176.870 -0.083 0.000 1.077 227 L CA 2.342 57.139 54.840 -0.071 0.000 0.747 227 L CB -1.013 41.047 42.059 0.001 0.000 0.896 227 L HN 0.262 nan 8.230 nan 0.000 0.432 228 A N -0.769 121.996 122.820 -0.092 0.000 1.877 228 A HA -0.273 4.046 4.320 -0.002 0.000 0.216 228 A C 2.098 179.588 177.584 -0.156 0.000 1.186 228 A CA 1.870 53.840 52.037 -0.111 0.000 0.620 228 A CB -1.090 17.870 19.000 -0.066 0.000 0.822 228 A HN 0.563 nan 8.150 nan 0.000 0.443 229 D N -1.073 119.176 120.400 -0.252 0.000 2.092 229 D HA -0.129 4.510 4.640 -0.002 0.000 0.193 229 D C 1.983 178.258 176.300 -0.042 0.000 0.994 229 D CA 2.137 56.018 54.000 -0.198 0.000 0.828 229 D CB -0.287 40.358 40.800 -0.260 0.000 0.963 229 D HN 0.330 nan 8.370 nan 0.000 0.450 230 T N -0.878 113.688 114.554 0.020 0.000 2.720 230 T HA -0.176 4.172 4.350 -0.002 0.000 0.268 230 T C 2.191 176.899 174.700 0.014 0.000 1.037 230 T CA 1.279 63.420 62.100 0.068 0.000 1.144 230 T CB -0.611 68.324 68.868 0.111 0.000 0.864 230 T HN 0.305 nan 8.240 nan 0.000 0.444 231 C N 0.750 120.039 119.300 -0.019 0.000 2.429 231 C HA 0.074 4.532 4.460 -0.002 0.000 0.277 231 C C 2.698 177.674 174.990 -0.024 0.000 1.262 231 C CA 0.309 59.309 59.018 -0.030 0.000 1.733 231 C CB -1.333 26.369 27.740 -0.064 0.000 2.010 231 C HN 0.519 nan 8.230 nan 0.000 0.483 232 L N 0.019 121.226 121.223 -0.026 0.000 2.017 232 L HA -0.156 4.182 4.340 -0.002 0.000 0.208 232 L C 2.546 179.419 176.870 0.005 0.000 1.073 232 L CA 1.093 55.932 54.840 -0.003 0.000 0.745 232 L CB -0.670 41.398 42.059 0.015 0.000 0.894 232 L HN 0.306 nan 8.230 nan 0.000 0.432 233 L N -0.243 120.981 121.223 0.001 0.000 2.046 233 L HA -0.219 4.119 4.340 -0.002 0.000 0.208 233 L C 2.314 179.183 176.870 -0.002 0.000 1.077 233 L CA 1.686 56.526 54.840 -0.001 0.000 0.747 233 L CB -0.407 41.650 42.059 -0.004 0.000 0.896 233 L HN 0.117 nan 8.230 nan 0.000 0.432 234 L N -1.494 119.729 121.223 0.001 0.000 2.046 234 L HA -0.254 4.085 4.340 -0.002 0.000 0.208 234 L C 2.523 179.393 176.870 -0.001 0.000 1.077 234 L CA 1.623 56.464 54.840 0.002 0.000 0.747 234 L CB -0.404 41.658 42.059 0.006 0.000 0.896 234 L HN 0.337 nan 8.230 nan 0.000 0.432 235 M N -0.850 118.748 119.600 -0.002 0.000 2.358 235 M HA -0.204 4.275 4.480 -0.002 0.000 0.264 235 M C 1.389 177.687 176.300 -0.003 0.000 1.064 235 M CA 1.276 56.575 55.300 -0.002 0.000 1.093 235 M CB -0.382 32.217 32.600 -0.002 0.000 1.401 235 M HN 0.144 nan 8.290 nan 0.000 0.440 236 D N 0.572 120.970 120.400 -0.004 0.000 2.234 236 D HA -0.051 4.588 4.640 -0.002 0.000 0.205 236 D C 1.527 177.821 176.300 -0.010 0.000 0.962 236 D CA 1.050 55.045 54.000 -0.009 0.000 0.855 236 D CB 0.100 40.894 40.800 -0.011 0.000 0.951 236 D HN 0.353 nan 8.370 nan 0.000 0.500 237 K N -0.327 120.069 120.400 -0.008 0.000 2.367 237 K HA 0.186 4.505 4.320 -0.002 0.000 0.194 237 K C 0.617 177.214 176.600 -0.005 0.000 1.027 237 K CA -0.011 56.272 56.287 -0.008 0.000 1.075 237 K CB 1.007 33.503 32.500 -0.008 0.000 0.845 237 K HN -0.071 nan 8.250 nan 0.000 0.529 238 R N 0.858 121.356 120.500 -0.003 0.000 2.598 238 R HA 0.249 4.588 4.340 -0.002 0.000 0.279 238 R C 0.726 177.025 176.300 -0.002 0.000 0.984 238 R CA -0.402 55.698 56.100 -0.001 0.000 0.999 238 R CB 1.048 31.349 30.300 0.002 0.000 1.114 238 R HN -0.066 nan 8.270 nan 0.000 0.493 239 K N 0.396 120.795 120.400 -0.000 0.000 2.097 239 K HA -0.114 4.204 4.320 -0.002 0.000 0.205 239 K C 0.241 176.841 176.600 0.001 0.000 1.050 239 K CA 1.122 57.409 56.287 -0.001 0.000 0.938 239 K CB 0.093 32.593 32.500 -0.000 0.000 0.718 239 K HN 0.406 nan 8.250 nan 0.000 0.442 240 D N 0.214 120.615 120.400 0.003 0.000 2.477 240 D HA 0.148 4.787 4.640 -0.002 0.000 0.239 240 D C -2.167 174.137 176.300 0.006 0.000 1.102 240 D CA -2.604 51.399 54.000 0.005 0.000 0.901 240 D CB 1.460 42.265 40.800 0.008 0.000 1.026 240 D HN -0.203 nan 8.370 nan 0.000 0.515 241 P HA -0.160 nan 4.420 nan 0.000 0.216 241 P C 1.161 178.464 177.300 0.006 0.000 1.150 241 P CA 1.140 64.242 63.100 0.003 0.000 0.843 241 P CB 0.145 31.846 31.700 0.002 0.000 0.787 242 S N -1.284 114.423 115.700 0.011 0.000 2.603 242 S HA -0.040 4.429 4.470 -0.002 0.000 0.229 242 S C 1.723 176.336 174.600 0.021 0.000 0.972 242 S CA 0.832 59.043 58.200 0.018 0.000 0.935 242 S CB -1.296 61.919 63.200 0.024 0.000 0.769 242 S HN 0.228 nan 8.310 nan 0.000 0.536 243 S N 0.527 116.237 115.700 0.016 0.000 2.496 243 S HA 0.153 4.621 4.470 -0.002 0.000 0.224 243 S C 0.574 175.184 174.600 0.017 0.000 0.996 243 S CA -0.189 58.022 58.200 0.018 0.000 0.927 243 S CB -0.659 62.550 63.200 0.015 0.000 0.774 243 S HN 0.302 nan 8.310 nan 0.000 0.524 244 V N 3.836 123.755 119.914 0.009 0.000 2.434 244 V HA 0.094 4.213 4.120 -0.002 0.000 0.281 244 V C 0.238 176.330 176.094 -0.004 0.000 1.005 244 V CA 0.177 62.478 62.300 0.001 0.000 1.089 244 V CB 0.020 31.837 31.823 -0.011 0.000 0.978 244 V HN 0.410 nan 8.190 nan 0.000 0.474 245 D N 4.875 125.279 120.400 0.008 0.000 2.428 245 D HA 0.136 4.775 4.640 -0.002 0.000 0.221 245 D C 1.003 177.299 176.300 -0.007 0.000 1.123 245 D CA -0.275 53.734 54.000 0.015 0.000 0.869 245 D CB 1.156 41.981 40.800 0.041 0.000 1.032 245 D HN 0.554 nan 8.370 nan 0.000 0.506 246 I N 4.016 124.535 120.570 -0.086 0.000 2.264 246 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 246 I C 1.735 177.852 176.117 0.000 0.000 1.111 246 I CA 1.214 62.437 61.300 -0.128 0.000 1.382 246 I CB 0.280 38.024 38.000 -0.426 0.000 1.060 246 I HN 0.267 nan 8.210 nan 0.000 0.418 247 K N 0.785 121.234 120.400 0.082 0.000 2.057 247 K HA -0.252 4.067 4.320 -0.002 0.000 0.207 247 K C 2.196 178.860 176.600 0.107 0.000 1.049 247 K CA 1.780 58.160 56.287 0.155 0.000 0.931 247 K CB -0.283 32.331 32.500 0.190 0.000 0.714 247 K HN 0.352 nan 8.250 nan 0.000 0.440 248 K N 1.382 121.830 120.400 0.080 0.000 2.097 248 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 248 K C 1.871 178.517 176.600 0.077 0.000 1.049 248 K CA 1.280 57.609 56.287 0.070 0.000 0.933 248 K CB 0.054 32.587 32.500 0.055 0.000 0.717 248 K HN -0.057 nan 8.250 nan 0.000 0.442 249 V N 1.646 121.600 119.914 0.067 0.000 2.427 249 V HA -0.213 3.905 4.120 -0.002 0.000 0.248 249 V C 2.324 178.479 176.094 0.102 0.000 1.051 249 V CA 1.235 63.580 62.300 0.075 0.000 1.048 249 V CB -0.476 31.373 31.823 0.043 0.000 0.666 249 V HN 0.331 nan 8.190 nan 0.000 0.456 250 L N -0.095 121.190 121.223 0.102 0.000 2.017 250 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 250 L C 2.204 179.159 176.870 0.141 0.000 1.073 250 L CA 1.813 56.729 54.840 0.127 0.000 0.745 250 L CB -0.684 41.465 42.059 0.151 0.000 0.894 250 L HN 0.190 nan 8.230 nan 0.000 0.432 251 L N -0.535 120.762 121.223 0.122 0.000 2.079 251 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 251 L C 2.562 179.510 176.870 0.130 0.000 1.081 251 L CA 1.560 56.464 54.840 0.107 0.000 0.752 251 L CB -0.548 41.555 42.059 0.073 0.000 0.896 251 L HN 0.376 nan 8.230 nan 0.000 0.433 252 E N 0.332 120.621 120.200 0.149 0.000 2.072 252 E HA -0.235 4.114 4.350 -0.002 0.000 0.191 252 E C 2.222 179.016 176.600 0.324 0.000 0.985 252 E CA 1.348 57.867 56.400 0.198 0.000 0.801 252 E CB -0.147 29.671 29.700 0.196 0.000 0.750 252 E HN 0.274 nan 8.360 nan 0.000 0.452 253 M N -0.197 119.585 119.600 0.304 0.000 2.117 253 M HA -0.080 4.399 4.480 -0.002 0.000 0.262 253 M C 2.006 178.549 176.300 0.405 0.000 1.065 253 M CA 1.380 56.907 55.300 0.377 0.000 1.114 253 M CB 0.043 32.770 32.600 0.213 0.000 1.361 253 M HN -0.000 nan 8.290 nan 0.000 0.408 254 R N -0.155 120.518 120.500 0.288 0.000 2.341 254 R HA -0.110 4.229 4.340 -0.002 0.000 0.213 254 R C 1.619 178.159 176.300 0.400 0.000 1.082 254 R CA 0.763 57.043 56.100 0.299 0.000 1.017 254 R CB -0.170 30.259 30.300 0.214 0.000 0.860 254 R HN 0.451 nan 8.270 nan 0.000 0.473 255 K N -0.534 120.030 120.400 0.273 0.000 2.288 255 K HA -0.059 4.260 4.320 -0.002 0.000 0.201 255 K C 1.051 177.737 176.600 0.143 0.000 1.048 255 K CA 1.001 57.375 56.287 0.146 0.000 0.956 255 K CB 0.150 32.508 32.500 -0.236 0.000 0.746 255 K HN 0.134 nan 8.250 nan 0.000 0.461 256 F N -0.021 120.219 119.950 0.483 0.000 2.678 256 F HA 0.209 4.735 4.527 -0.002 0.000 0.291 256 F C 0.782 176.738 175.800 0.259 0.000 1.123 256 F CA -0.196 58.027 58.000 0.372 0.000 1.395 256 F CB 0.571 39.695 39.000 0.207 0.000 1.121 256 F HN -0.221 nan 8.300 nan 0.000 0.592 257 R N 1.065 121.762 120.500 0.328 0.000 2.536 257 R HA 0.385 4.723 4.340 -0.002 0.000 0.269 257 R C -0.762 175.472 176.300 -0.110 0.000 1.113 257 R CA -0.704 55.300 56.100 -0.161 0.000 0.948 257 R CB 1.428 31.700 30.300 -0.047 0.000 1.237 257 R HN 0.116 nan 8.270 nan 0.000 0.441 258 M N 1.856 121.191 119.600 -0.442 0.000 2.232 258 M HA 0.333 4.812 4.480 -0.002 0.000 0.321 258 M C 1.066 177.376 176.300 0.016 0.000 1.101 258 M CA 1.223 56.494 55.300 -0.049 0.000 1.181 258 M CB 0.460 33.010 32.600 -0.083 0.000 1.432 258 M HN 0.786 nan 8.290 nan 0.000 0.457 259 G N 1.697 110.547 108.800 0.083 0.000 2.244 259 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.274 259 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.274 259 G C 0.010 174.974 174.900 0.106 0.000 1.002 259 G CA 0.418 45.574 45.100 0.092 0.000 0.740 259 G HN 0.776 nan 8.290 nan 0.000 0.516 260 L N 0.570 121.858 121.223 0.109 0.000 2.615 260 L HA 0.240 4.578 4.340 -0.002 0.000 0.271 260 L C 0.888 177.849 176.870 0.152 0.000 1.183 260 L CA -0.117 54.786 54.840 0.106 0.000 0.933 260 L CB 0.042 42.167 42.059 0.109 0.000 1.199 260 L HN 0.260 nan 8.230 nan 0.000 0.487 261 I N 3.318 123.963 120.570 0.125 0.000 7.253 261 I HA -0.193 3.976 4.170 -0.002 0.000 0.126 261 I C 0.710 176.944 176.117 0.194 0.000 1.837 261 I CA 0.228 61.614 61.300 0.142 0.000 2.037 261 I CB -0.623 37.505 38.000 0.212 0.000 3.621 261 I HN 0.852 nan 8.210 nan 0.000 0.169 262 Q N 2.354 122.189 119.800 0.059 0.000 2.408 262 Q HA 0.138 4.477 4.340 -0.002 0.000 0.205 262 Q C 1.022 176.923 176.000 -0.165 0.000 0.919 262 Q CA 1.266 57.112 55.803 0.071 0.000 0.932 262 Q CB 0.981 29.732 28.738 0.021 0.000 1.058 262 Q HN 0.881 nan 8.270 nan 0.000 0.517 263 T N -5.328 108.947 114.554 -0.465 0.000 2.883 263 T HA 0.649 4.997 4.350 -0.002 0.000 0.296 263 T C 0.786 174.989 174.700 -0.828 0.000 1.117 263 T CA -0.230 61.489 62.100 -0.635 0.000 1.006 263 T CB 1.546 70.264 68.868 -0.250 0.000 1.191 263 T HN -0.105 nan 8.240 nan 0.000 0.508 264 A N 0.543 123.008 122.820 -0.592 0.000 1.972 264 A HA -0.006 4.313 4.320 -0.002 0.000 0.219 264 A C 1.645 179.075 177.584 -0.256 0.000 1.169 264 A CA 1.947 53.819 52.037 -0.275 0.000 0.635 264 A CB -1.180 17.814 19.000 -0.009 0.000 0.810 264 A HN 0.907 nan 8.150 nan 0.000 0.446 265 D N -0.413 119.845 120.400 -0.236 0.000 2.097 265 D HA -0.135 4.503 4.640 -0.002 0.000 0.197 265 D C 2.219 178.426 176.300 -0.155 0.000 0.984 265 D CA 1.482 55.355 54.000 -0.212 0.000 0.826 265 D CB -0.259 40.453 40.800 -0.147 0.000 0.973 265 D HN 0.578 nan 8.370 nan 0.000 0.460 266 Q N -0.356 119.379 119.800 -0.109 0.000 2.170 266 Q HA -0.100 4.239 4.340 -0.002 0.000 0.203 266 Q C 2.003 178.031 176.000 0.046 0.000 0.976 266 Q CA 0.498 56.312 55.803 0.018 0.000 0.858 266 Q CB -0.055 28.690 28.738 0.012 0.000 0.907 266 Q HN 0.235 nan 8.270 nan 0.000 0.433 267 L N 0.976 122.178 121.223 -0.036 0.000 2.027 267 L HA -0.158 4.180 4.340 -0.002 0.000 0.206 267 L C 2.391 179.257 176.870 -0.007 0.000 1.074 267 L CA 1.781 56.681 54.840 0.098 0.000 0.745 267 L CB -0.432 41.750 42.059 0.204 0.000 0.898 267 L HN 0.029 nan 8.230 nan 0.000 0.433 268 R N -1.482 118.730 120.500 -0.479 0.000 2.073 268 R HA -0.242 4.097 4.340 -0.002 0.000 0.234 268 R C 2.377 178.551 176.300 -0.210 0.000 1.134 268 R CA 1.901 57.415 56.100 -0.976 0.000 0.952 268 R CB -0.684 28.759 30.300 -1.428 0.000 0.850 268 R HN 0.378 nan 8.270 nan 0.000 0.433 269 F N 1.403 121.204 119.950 -0.250 0.000 2.154 269 F HA -0.209 4.316 4.527 -0.002 0.000 0.301 269 F C 2.186 177.938 175.800 -0.080 0.000 1.087 269 F CA 1.884 59.782 58.000 -0.170 0.000 1.274 269 F CB -0.415 38.450 39.000 -0.225 0.000 1.009 269 F HN 0.004 nan 8.300 nan 0.000 0.485 270 S N -0.606 115.088 115.700 -0.010 0.000 2.359 270 S HA -0.229 4.240 4.470 -0.002 0.000 0.224 270 S C 1.812 176.398 174.600 -0.023 0.000 1.035 270 S CA 1.538 59.715 58.200 -0.037 0.000 1.018 270 S CB -0.755 62.506 63.200 0.101 0.000 0.876 270 S HN 0.468 nan 8.310 nan 0.000 0.448 271 Y N 1.822 122.112 120.300 -0.018 0.000 2.128 271 Y HA -0.125 4.424 4.550 -0.002 0.000 0.284 271 Y C 2.194 178.004 175.900 -0.150 0.000 1.154 271 Y CA 0.963 59.105 58.100 0.070 0.000 1.149 271 Y CB -0.675 38.054 38.460 0.449 0.000 0.976 271 Y HN 0.161 nan 8.280 nan 0.000 0.505 272 L N -1.022 120.158 121.223 -0.071 0.000 1.989 272 L HA -0.329 4.010 4.340 -0.002 0.000 0.211 272 L C 2.702 179.380 176.870 -0.321 0.000 1.071 272 L CA 1.345 56.004 54.840 -0.303 0.000 0.749 272 L CB -1.013 40.886 42.059 -0.266 0.000 0.890 272 L HN 0.261 nan 8.230 nan 0.000 0.431 273 A N -0.346 122.206 122.820 -0.445 0.000 1.873 273 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 273 A C 2.299 179.765 177.584 -0.197 0.000 1.193 273 A CA 2.247 54.061 52.037 -0.372 0.000 0.629 273 A CB -1.009 17.745 19.000 -0.409 0.000 0.826 273 A HN 0.218 nan 8.150 nan 0.000 0.447 274 V N 0.304 120.119 119.914 -0.164 0.000 2.220 274 V HA -0.308 3.810 4.120 -0.002 0.000 0.246 274 V C 2.448 178.493 176.094 -0.081 0.000 1.049 274 V CA 2.166 64.401 62.300 -0.108 0.000 1.003 274 V CB -0.843 30.909 31.823 -0.119 0.000 0.634 274 V HN 0.590 nan 8.190 nan 0.000 0.444 275 I N -0.076 120.430 120.570 -0.107 0.000 2.145 275 I HA -0.324 3.845 4.170 -0.002 0.000 0.244 275 I C 2.647 178.723 176.117 -0.068 0.000 1.075 275 I CA 2.153 63.394 61.300 -0.098 0.000 1.332 275 I CB -0.371 37.516 38.000 -0.189 0.000 1.033 275 I HN 0.380 nan 8.210 nan 0.000 0.410 276 E N 1.102 121.249 120.200 -0.089 0.000 2.072 276 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 276 E C 2.160 178.800 176.600 0.066 0.000 0.982 276 E CA 1.406 57.789 56.400 -0.029 0.000 0.803 276 E CB -0.499 29.159 29.700 -0.070 0.000 0.755 276 E HN 0.403 nan 8.360 nan 0.000 0.453 277 G N 0.374 109.206 108.800 0.054 0.000 2.442 277 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.219 277 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.219 277 G C 1.677 176.717 174.900 0.233 0.000 1.141 277 G CA 1.172 46.392 45.100 0.199 0.000 0.763 277 G HN 0.433 nan 8.290 nan 0.000 0.554 278 A N 0.846 123.732 122.820 0.111 0.000 1.902 278 A HA -0.012 4.307 4.320 -0.002 0.000 0.217 278 A C 2.319 179.948 177.584 0.074 0.000 1.181 278 A CA 1.993 54.076 52.037 0.076 0.000 0.623 278 A CB -0.363 18.655 19.000 0.030 0.000 0.818 278 A HN 0.392 nan 8.150 nan 0.000 0.443 279 K N -1.522 118.926 120.400 0.081 0.000 2.026 279 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 279 K C 1.822 178.474 176.600 0.088 0.000 1.048 279 K CA 1.643 57.970 56.287 0.068 0.000 0.929 279 K CB -0.386 32.155 32.500 0.067 0.000 0.713 279 K HN 0.502 nan 8.250 nan 0.000 0.439 280 F N 1.905 121.871 119.950 0.027 0.000 2.126 280 F HA -0.184 4.342 4.527 -0.002 0.000 0.299 280 F C 1.926 177.703 175.800 -0.038 0.000 1.096 280 F CA 1.289 59.303 58.000 0.023 0.000 1.255 280 F CB -0.067 38.993 39.000 0.100 0.000 0.997 280 F HN -0.080 nan 8.300 nan 0.000 0.479 281 I N 0.679 121.249 120.570 0.001 0.000 2.264 281 I HA -0.346 3.823 4.170 -0.002 0.000 0.248 281 I C 2.237 178.237 176.117 -0.195 0.000 1.111 281 I CA 1.888 63.100 61.300 -0.148 0.000 1.382 281 I CB -0.427 37.549 38.000 -0.040 0.000 1.060 281 I HN 0.335 nan 8.210 nan 0.000 0.418 282 M N -0.733 118.790 119.600 -0.129 0.000 2.441 282 M HA 0.421 4.900 4.480 -0.002 0.000 0.244 282 M C 1.077 177.296 176.300 -0.135 0.000 1.122 282 M CA 0.712 55.943 55.300 -0.115 0.000 1.041 282 M CB 0.624 33.186 32.600 -0.063 0.000 1.438 282 M HN 0.125 nan 8.290 nan 0.000 0.484 283 G N 0.828 109.517 108.800 -0.184 0.000 2.370 283 G HA2 0.094 4.053 3.960 -0.002 0.000 0.268 283 G HA3 0.094 4.053 3.960 -0.002 0.000 0.268 283 G C -0.593 174.260 174.900 -0.079 0.000 1.122 283 G CA 0.226 45.224 45.100 -0.170 0.000 0.963 283 G HN 0.985 nan 8.290 nan 0.000 0.500 284 D N 0.000 120.376 120.400 -0.041 0.000 6.856 284 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 284 D CA 0.000 nan 54.000 nan 0.000 0.868 284 D CB 0.000 nan 40.800 nan 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683