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 3bvl_1_A DATA FIRST_RESID 0 DATA SEQUENCE PMLSKDIIKL LNEQVNKEMN SSNLYMSMSS WCYTHSLDGA GLFLFDHAAE DATA SEQUENCE EYEHAKKLII FLNENNVPVQ LTSISAPEHK FEGLTQIFQK AYEHEQHISE DATA SEQUENCE SINNIVDHAI KSKDHATFNF LQWYVAEQHE EEVLFKDILD KIELIGNENH DATA SEQUENCE GLYLADQYVK GIAKSRKXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XDQSHH 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.266 177.300 -0.057 0.000 1.155 0 P CA 0.000 63.062 63.100 -0.064 0.000 0.800 0 P CB 0.000 31.668 31.700 -0.054 0.000 0.726 1 M N 0.242 119.793 119.600 -0.081 0.000 2.502 1 M HA 0.220 4.700 4.480 -0.000 0.000 0.243 1 M C 0.127 176.394 176.300 -0.054 0.000 1.130 1 M CA 0.613 55.872 55.300 -0.069 0.000 1.055 1 M CB 0.173 32.715 32.600 -0.097 0.000 1.457 1 M HN 0.201 nan 8.290 nan 0.000 0.488 2 L N -0.527 120.662 121.223 -0.057 0.000 2.322 2 L HA 0.467 4.807 4.340 -0.000 0.000 0.269 2 L C 0.629 177.497 176.870 -0.004 0.000 1.012 2 L CA -0.986 53.841 54.840 -0.021 0.000 0.815 2 L CB 1.720 43.766 42.059 -0.022 0.000 1.295 2 L HN 0.063 nan 8.230 nan 0.000 0.438 3 S N -0.064 115.646 115.700 0.017 0.000 2.593 3 S HA 0.177 4.647 4.470 -0.000 0.000 0.269 3 S C 0.770 175.379 174.600 0.016 0.000 1.334 3 S CA -0.533 57.678 58.200 0.019 0.000 1.015 3 S CB 1.126 64.344 63.200 0.031 0.000 0.912 3 S HN 0.640 nan 8.310 nan 0.000 0.541 4 K N 0.582 120.990 120.400 0.013 0.000 2.063 4 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 4 K C 1.358 177.964 176.600 0.009 0.000 1.048 4 K CA 1.928 58.220 56.287 0.008 0.000 0.928 4 K CB -0.323 32.182 32.500 0.008 0.000 0.713 4 K HN 0.624 nan 8.250 nan 0.000 0.442 5 D N 0.715 121.126 120.400 0.019 0.000 2.117 5 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 5 D C 1.866 178.162 176.300 -0.007 0.000 0.987 5 D CA 0.874 54.880 54.000 0.011 0.000 0.829 5 D CB -0.043 40.791 40.800 0.055 0.000 0.961 5 D HN 0.079 nan 8.370 nan 0.000 0.460 6 I N 0.892 121.476 120.570 0.024 0.000 2.315 6 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 6 I C 2.486 178.622 176.117 0.032 0.000 1.117 6 I CA 0.583 61.905 61.300 0.036 0.000 1.404 6 I CB -0.733 37.312 38.000 0.074 0.000 1.071 6 I HN 0.027 nan 8.210 nan 0.000 0.419 7 I N 0.823 121.406 120.570 0.021 0.000 2.163 7 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 7 I C 2.661 178.782 176.117 0.006 0.000 1.085 7 I CA 1.538 62.845 61.300 0.011 0.000 1.347 7 I CB -0.390 37.608 38.000 -0.003 0.000 1.044 7 I HN 0.212 nan 8.210 nan 0.000 0.408 8 K N 1.261 121.658 120.400 -0.005 0.000 2.026 8 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 8 K C 2.184 178.772 176.600 -0.019 0.000 1.048 8 K CA 1.453 57.732 56.287 -0.013 0.000 0.929 8 K CB -0.102 32.385 32.500 -0.022 0.000 0.713 8 K HN 0.238 nan 8.250 nan 0.000 0.439 9 L N 0.829 122.028 121.223 -0.040 0.000 2.046 9 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 9 L C 2.394 179.263 176.870 -0.001 0.000 1.077 9 L CA 0.965 55.774 54.840 -0.052 0.000 0.747 9 L CB -0.309 41.684 42.059 -0.110 0.000 0.896 9 L HN 0.245 nan 8.230 nan 0.000 0.432 10 L N -0.675 120.565 121.223 0.029 0.000 2.072 10 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 10 L C 2.402 179.303 176.870 0.052 0.000 1.079 10 L CA 0.872 55.751 54.840 0.064 0.000 0.752 10 L CB -0.572 41.553 42.059 0.111 0.000 0.906 10 L HN 0.334 nan 8.230 nan 0.000 0.436 11 N N 0.235 118.956 118.700 0.035 0.000 2.120 11 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 11 N C 1.736 177.265 175.510 0.031 0.000 1.024 11 N CA 1.310 54.377 53.050 0.029 0.000 0.852 11 N CB -0.052 38.445 38.487 0.017 0.000 1.003 11 N HN 0.407 nan 8.380 nan 0.000 0.424 12 E N 0.406 120.621 120.200 0.025 0.000 2.118 12 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 12 E C 1.848 178.476 176.600 0.047 0.000 0.992 12 E CA 0.944 57.362 56.400 0.030 0.000 0.804 12 E CB -0.001 29.708 29.700 0.014 0.000 0.741 12 E HN 0.217 nan 8.360 nan 0.000 0.458 13 Q N 0.360 120.190 119.800 0.050 0.000 2.119 13 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 13 Q C 2.055 178.105 176.000 0.084 0.000 0.972 13 Q CA 1.005 56.854 55.803 0.076 0.000 0.847 13 Q CB -0.035 28.759 28.738 0.094 0.000 0.903 13 Q HN 0.113 nan 8.270 nan 0.000 0.433 14 V N 1.310 121.262 119.914 0.063 0.000 2.287 14 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 14 V C 1.929 178.065 176.094 0.071 0.000 1.053 14 V CA 2.084 64.417 62.300 0.055 0.000 1.027 14 V CB -0.695 31.151 31.823 0.038 0.000 0.646 14 V HN 0.471 nan 8.190 nan 0.000 0.447 15 N N 0.033 118.774 118.700 0.068 0.000 2.166 15 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 15 N C 1.860 177.427 175.510 0.095 0.000 1.019 15 N CA 1.214 54.309 53.050 0.074 0.000 0.856 15 N CB -0.215 38.308 38.487 0.059 0.000 0.993 15 N HN 0.534 nan 8.380 nan 0.000 0.426 16 K N 1.021 121.484 120.400 0.105 0.000 2.057 16 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 16 K C 1.746 178.447 176.600 0.169 0.000 1.049 16 K CA 0.889 57.259 56.287 0.139 0.000 0.931 16 K CB 0.073 32.652 32.500 0.132 0.000 0.714 16 K HN 0.159 nan 8.250 nan 0.000 0.440 17 E N 0.251 120.549 120.200 0.163 0.000 2.106 17 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 17 E C 2.021 178.725 176.600 0.173 0.000 0.984 17 E CA 0.921 57.434 56.400 0.189 0.000 0.806 17 E CB -0.013 29.798 29.700 0.184 0.000 0.750 17 E HN 0.273 nan 8.360 nan 0.000 0.458 18 M N 0.681 120.370 119.600 0.149 0.000 2.086 18 M HA -0.145 4.334 4.480 -0.000 0.000 0.261 18 M C 2.031 178.407 176.300 0.127 0.000 1.067 18 M CA 1.242 56.637 55.300 0.158 0.000 1.116 18 M CB -1.405 31.278 32.600 0.138 0.000 1.348 18 M HN 0.061 nan 8.290 nan 0.000 0.407 19 N N 0.347 119.115 118.700 0.114 0.000 2.120 19 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 19 N C 1.596 177.150 175.510 0.073 0.000 1.024 19 N CA 1.907 55.008 53.050 0.084 0.000 0.852 19 N CB 0.015 38.552 38.487 0.083 0.000 1.003 19 N HN 0.179 nan 8.380 nan 0.000 0.424 20 S N -0.811 114.983 115.700 0.156 0.000 2.359 20 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 20 S C 1.981 176.692 174.600 0.184 0.000 1.035 20 S CA 1.317 59.642 58.200 0.210 0.000 1.018 20 S CB -0.740 62.730 63.200 0.451 0.000 0.876 20 S HN 0.507 nan 8.310 nan 0.000 0.448 21 S N 1.900 117.704 115.700 0.175 0.000 2.359 21 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 21 S C 1.812 176.466 174.600 0.090 0.000 1.035 21 S CA 1.376 59.654 58.200 0.131 0.000 1.018 21 S CB -0.537 62.728 63.200 0.108 0.000 0.876 21 S HN 0.461 nan 8.310 nan 0.000 0.448 22 N N 1.325 120.061 118.700 0.060 0.000 2.120 22 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 22 N C 1.708 177.236 175.510 0.030 0.000 1.024 22 N CA 1.239 54.315 53.050 0.043 0.000 0.852 22 N CB -0.873 37.636 38.487 0.037 0.000 1.003 22 N HN 0.384 nan 8.380 nan 0.000 0.424 23 L N 0.397 121.585 121.223 -0.058 0.000 2.012 23 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 23 L C 1.835 178.607 176.870 -0.163 0.000 1.073 23 L CA 1.654 56.389 54.840 -0.176 0.000 0.748 23 L CB -0.872 40.900 42.059 -0.477 0.000 0.891 23 L HN 0.089 nan 8.230 nan 0.000 0.431 24 Y N -1.452 118.842 120.300 -0.010 0.000 2.242 24 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 24 Y C 2.472 178.411 175.900 0.066 0.000 1.137 24 Y CA 1.203 59.316 58.100 0.022 0.000 1.181 24 Y CB -0.470 38.028 38.460 0.064 0.000 0.989 24 Y HN 0.157 nan 8.280 nan 0.000 0.527 25 M N -1.074 118.648 119.600 0.203 0.000 2.117 25 M HA -0.206 4.274 4.480 -0.000 0.000 0.262 25 M C 2.499 178.944 176.300 0.243 0.000 1.065 25 M CA 1.555 56.978 55.300 0.206 0.000 1.114 25 M CB -1.359 31.321 32.600 0.134 0.000 1.361 25 M HN 0.246 nan 8.290 nan 0.000 0.408 26 S N 0.100 115.927 115.700 0.212 0.000 2.355 26 S HA -0.090 4.380 4.470 -0.000 0.000 0.222 26 S C 1.990 176.792 174.600 0.337 0.000 1.031 26 S CA 1.068 59.444 58.200 0.293 0.000 0.993 26 S CB -0.019 63.364 63.200 0.305 0.000 0.859 26 S HN 0.423 nan 8.310 nan 0.000 0.453 27 M N 0.873 120.550 119.600 0.128 0.000 2.117 27 M HA -0.082 4.398 4.480 -0.000 0.000 0.262 27 M C 2.581 178.948 176.300 0.111 0.000 1.065 27 M CA 1.651 56.848 55.300 -0.171 0.000 1.114 27 M CB -0.583 31.803 32.600 -0.358 0.000 1.361 27 M HN 0.464 nan 8.290 nan 0.000 0.408 28 S N -0.288 115.550 115.700 0.230 0.000 2.359 28 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 28 S C 2.075 176.920 174.600 0.409 0.000 1.035 28 S CA 2.090 60.477 58.200 0.313 0.000 1.018 28 S CB -0.367 63.089 63.200 0.425 0.000 0.876 28 S HN 0.503 nan 8.310 nan 0.000 0.448 29 S N -0.633 115.326 115.700 0.432 0.000 2.368 29 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 29 S C 1.461 176.321 174.600 0.433 0.000 1.030 29 S CA 1.599 60.054 58.200 0.425 0.000 0.999 29 S CB -0.805 62.592 63.200 0.327 0.000 0.844 29 S HN 0.792 nan 8.310 nan 0.000 0.459 30 W N 1.242 122.720 121.300 0.297 0.000 2.335 30 W HA -0.197 4.463 4.660 -0.000 0.000 0.311 30 W C 2.558 179.287 176.519 0.350 0.000 1.213 30 W CA 1.683 59.240 57.345 0.353 0.000 1.274 30 W CB -0.835 28.802 29.460 0.296 0.000 1.148 30 W HN 0.353 nan 8.180 nan 0.000 0.498 31 C N -0.969 118.666 119.300 0.558 0.000 2.432 31 C HA -0.223 4.237 4.460 -0.000 0.000 0.277 31 C C 2.440 177.535 174.990 0.175 0.000 1.249 31 C CA 1.166 60.401 59.018 0.362 0.000 1.725 31 C CB -1.738 26.141 27.740 0.231 0.000 2.028 31 C HN 0.421 nan 8.230 nan 0.000 0.477 32 Y N 1.382 121.791 120.300 0.181 0.000 2.207 32 Y HA -0.227 4.323 4.550 -0.000 0.000 0.287 32 Y C 2.848 178.755 175.900 0.012 0.000 1.156 32 Y CA 1.826 59.981 58.100 0.092 0.000 1.182 32 Y CB -0.428 38.079 38.460 0.077 0.000 0.979 32 Y HN 0.492 nan 8.280 nan 0.000 0.521 33 T N -3.641 110.988 114.554 0.126 0.000 3.148 33 T HA -0.035 4.315 4.350 -0.000 0.000 0.253 33 T C 0.624 175.061 174.700 -0.438 0.000 1.134 33 T CA 0.664 62.688 62.100 -0.127 0.000 1.051 33 T CB -0.224 68.540 68.868 -0.173 0.000 0.959 33 T HN 0.412 nan 8.240 nan 0.000 0.525 34 H N 0.797 119.718 119.070 -0.248 0.000 2.492 34 H HA 0.405 4.960 4.556 -0.000 0.000 0.264 34 H C 0.360 175.633 175.328 -0.092 0.000 1.150 34 H CA -0.159 55.709 56.048 -0.299 0.000 0.962 34 H CB 0.451 29.772 29.762 -0.734 0.000 1.766 34 H HN 0.309 nan 8.280 nan 0.000 0.589 35 S N 0.541 116.265 115.700 0.040 0.000 3.382 35 S HA -0.174 4.296 4.470 -0.000 0.000 0.293 35 S C 0.500 175.165 174.600 0.107 0.000 1.262 35 S CA 0.363 58.608 58.200 0.075 0.000 0.969 35 S CB -1.650 61.588 63.200 0.064 0.000 1.136 35 S HN 0.423 nan 8.310 nan 0.000 0.635 36 L N 2.187 123.474 121.223 0.107 0.000 2.701 36 L HA 0.260 4.600 4.340 -0.000 0.000 0.237 36 L C 1.270 178.132 176.870 -0.012 0.000 1.204 36 L CA -0.357 54.541 54.840 0.097 0.000 1.109 36 L CB 0.286 42.447 42.059 0.170 0.000 1.409 36 L HN 0.225 nan 8.230 nan 0.000 0.428 37 D N 0.027 120.420 120.400 -0.012 0.000 2.312 37 D HA -0.106 4.534 4.640 -0.000 0.000 0.211 37 D C 1.697 177.918 176.300 -0.132 0.000 0.964 37 D CA 0.896 54.818 54.000 -0.130 0.000 0.877 37 D CB 0.216 41.102 40.800 0.143 0.000 0.924 37 D HN 0.376 nan 8.370 nan 0.000 0.515 38 G N 1.038 109.817 108.800 -0.035 0.000 2.414 38 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 38 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 38 G C 1.810 176.725 174.900 0.025 0.000 1.188 38 G CA 1.490 46.583 45.100 -0.012 0.000 0.783 38 G HN 0.475 nan 8.290 nan 0.000 0.537 39 A N 0.815 123.663 122.820 0.047 0.000 1.933 39 A HA 0.179 4.499 4.320 -0.000 0.000 0.218 39 A C 2.684 180.348 177.584 0.134 0.000 1.175 39 A CA 2.030 54.186 52.037 0.199 0.000 0.628 39 A CB -1.037 18.142 19.000 0.299 0.000 0.814 39 A HN 0.539 nan 8.150 nan 0.000 0.444 40 G N 0.008 108.683 108.800 -0.207 0.000 2.446 40 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 40 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 40 G C 1.496 176.241 174.900 -0.259 0.000 1.168 40 G CA 1.307 46.019 45.100 -0.647 0.000 0.771 40 G HN 0.500 nan 8.290 nan 0.000 0.551 41 L N -0.347 120.792 121.223 -0.139 0.000 2.027 41 L HA 0.129 4.468 4.340 -0.000 0.000 0.206 41 L C 2.471 179.498 176.870 0.262 0.000 1.074 41 L CA 1.707 56.664 54.840 0.196 0.000 0.745 41 L CB -0.809 41.351 42.059 0.168 0.000 0.898 41 L HN 0.224 nan 8.230 nan 0.000 0.433 42 F N -0.143 119.866 119.950 0.099 0.000 2.065 42 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 42 F C 2.069 177.969 175.800 0.166 0.000 1.112 42 F CA 2.104 60.166 58.000 0.102 0.000 1.212 42 F CB -0.388 38.648 39.000 0.061 0.000 0.975 42 F HN 0.073 nan 8.300 nan 0.000 0.476 43 L N -1.238 120.113 121.223 0.212 0.000 2.156 43 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 43 L C 2.376 179.345 176.870 0.164 0.000 1.095 43 L CA 1.137 56.073 54.840 0.160 0.000 0.770 43 L CB -0.831 41.404 42.059 0.294 0.000 0.914 43 L HN 0.238 nan 8.230 nan 0.000 0.439 44 F N 1.336 121.355 119.950 0.116 0.000 2.102 44 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 44 F C 2.201 178.024 175.800 0.039 0.000 1.105 44 F CA 1.854 59.932 58.000 0.130 0.000 1.239 44 F CB -0.145 38.987 39.000 0.219 0.000 0.991 44 F HN 0.097 nan 8.300 nan 0.000 0.474 45 D N -1.049 119.445 120.400 0.157 0.000 2.144 45 D HA -0.209 4.431 4.640 -0.000 0.000 0.199 45 D C 2.034 178.238 176.300 -0.159 0.000 0.984 45 D CA 1.656 55.655 54.000 -0.001 0.000 0.834 45 D CB -0.620 40.215 40.800 0.058 0.000 0.955 45 D HN 0.433 nan 8.370 nan 0.000 0.465 46 H N 0.749 119.603 119.070 -0.361 0.000 2.353 46 H HA 0.008 4.564 4.556 -0.000 0.000 0.300 46 H C 1.884 177.036 175.328 -0.294 0.000 1.090 46 H CA 1.938 57.743 56.048 -0.405 0.000 1.327 46 H CB -0.210 29.183 29.762 -0.614 0.000 1.383 46 H HN 0.053 nan 8.280 nan 0.000 0.508 47 A N 0.793 123.460 122.820 -0.255 0.000 1.883 47 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 47 A C 2.636 180.082 177.584 -0.230 0.000 1.186 47 A CA 2.053 53.992 52.037 -0.164 0.000 0.624 47 A CB -1.430 17.522 19.000 -0.081 0.000 0.822 47 A HN 0.609 nan 8.150 nan 0.000 0.444 48 A N -0.650 121.974 122.820 -0.327 0.000 1.933 48 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 48 A C 1.968 179.450 177.584 -0.171 0.000 1.175 48 A CA 2.165 54.053 52.037 -0.249 0.000 0.628 48 A CB -0.449 18.373 19.000 -0.297 0.000 0.814 48 A HN 0.509 nan 8.150 nan 0.000 0.444 49 E N 0.318 120.362 120.200 -0.260 0.000 2.106 49 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 49 E C 1.873 178.133 176.600 -0.566 0.000 0.984 49 E CA 1.375 57.567 56.400 -0.347 0.000 0.806 49 E CB -0.162 29.359 29.700 -0.298 0.000 0.750 49 E HN 0.569 nan 8.360 nan 0.000 0.458 50 E N -0.507 119.433 120.200 -0.434 0.000 2.106 50 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 50 E C 1.943 178.508 176.600 -0.058 0.000 0.984 50 E CA 0.912 57.172 56.400 -0.233 0.000 0.806 50 E CB -0.643 29.029 29.700 -0.047 0.000 0.750 50 E HN 0.432 nan 8.360 nan 0.000 0.458 51 Y N 2.417 122.632 120.300 -0.141 0.000 2.224 51 Y HA -0.175 4.375 4.550 -0.000 0.000 0.289 51 Y C 2.058 177.918 175.900 -0.068 0.000 1.146 51 Y CA 1.486 59.541 58.100 -0.075 0.000 1.182 51 Y CB 0.149 38.560 38.460 -0.082 0.000 0.983 51 Y HN -0.069 nan 8.280 nan 0.000 0.524 52 E N -0.400 119.725 120.200 -0.125 0.000 2.085 52 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 52 E C 2.007 178.555 176.600 -0.086 0.000 0.994 52 E CA 1.916 58.220 56.400 -0.160 0.000 0.801 52 E CB -0.666 28.955 29.700 -0.133 0.000 0.743 52 E HN 0.756 nan 8.360 nan 0.000 0.453 53 H N 0.481 119.548 119.070 -0.005 0.000 2.353 53 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 53 H C 2.146 177.445 175.328 -0.048 0.000 1.090 53 H CA 0.911 56.998 56.048 0.065 0.000 1.327 53 H CB 0.025 29.873 29.762 0.144 0.000 1.383 53 H HN 0.201 nan 8.280 nan 0.000 0.508 54 A N 1.629 124.458 122.820 0.014 0.000 1.883 54 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 54 A C 2.137 179.634 177.584 -0.146 0.000 1.186 54 A CA 1.746 53.737 52.037 -0.077 0.000 0.624 54 A CB -0.334 18.591 19.000 -0.124 0.000 0.822 54 A HN 0.327 nan 8.150 nan 0.000 0.444 55 K N -0.316 119.911 120.400 -0.288 0.000 2.057 55 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 55 K C 2.083 178.638 176.600 -0.076 0.000 1.049 55 K CA 1.675 57.819 56.287 -0.237 0.000 0.931 55 K CB -0.187 32.125 32.500 -0.313 0.000 0.714 55 K HN 0.441 nan 8.250 nan 0.000 0.440 56 K N 0.799 121.184 120.400 -0.025 0.000 2.097 56 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 56 K C 2.096 178.862 176.600 0.277 0.000 1.050 56 K CA 0.957 57.288 56.287 0.074 0.000 0.938 56 K CB -0.068 32.385 32.500 -0.078 0.000 0.718 56 K HN 0.073 nan 8.250 nan 0.000 0.442 57 L N 0.649 122.004 121.223 0.221 0.000 2.056 57 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 57 L C 2.277 179.227 176.870 0.134 0.000 1.078 57 L CA 1.027 55.999 54.840 0.219 0.000 0.749 57 L CB -0.380 41.729 42.059 0.083 0.000 0.901 57 L HN 0.150 nan 8.230 nan 0.000 0.433 58 I N -0.061 120.542 120.570 0.054 0.000 2.179 58 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 58 I C 2.443 178.565 176.117 0.008 0.000 1.088 58 I CA 1.531 62.840 61.300 0.014 0.000 1.357 58 I CB -0.218 37.768 38.000 -0.023 0.000 1.051 58 I HN 0.164 nan 8.210 nan 0.000 0.409 59 I N 0.005 120.589 120.570 0.023 0.000 2.151 59 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 59 I C 2.502 178.612 176.117 -0.011 0.000 1.080 59 I CA 1.670 62.977 61.300 0.011 0.000 1.339 59 I CB -0.407 37.612 38.000 0.031 0.000 1.039 59 I HN 0.161 nan 8.210 nan 0.000 0.409 60 F N 1.403 121.236 119.950 -0.195 0.000 2.134 60 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 60 F C 2.198 177.842 175.800 -0.260 0.000 1.097 60 F CA 1.593 59.348 58.000 -0.407 0.000 1.264 60 F CB -0.265 38.144 39.000 -0.985 0.000 1.001 60 F HN -0.108 nan 8.300 nan 0.000 0.479 61 L N -0.057 121.079 121.223 -0.146 0.000 2.017 61 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 61 L C 2.333 179.087 176.870 -0.194 0.000 1.073 61 L CA 1.407 56.141 54.840 -0.178 0.000 0.745 61 L CB -1.003 41.023 42.059 -0.055 0.000 0.894 61 L HN 0.132 nan 8.230 nan 0.000 0.432 62 N N 0.471 119.092 118.700 -0.132 0.000 2.069 62 N HA -0.240 4.500 4.740 -0.000 0.000 0.191 62 N C 1.716 177.138 175.510 -0.147 0.000 1.031 62 N CA 1.843 54.826 53.050 -0.111 0.000 0.852 62 N CB -0.336 38.108 38.487 -0.071 0.000 1.018 62 N HN 0.572 nan 8.380 nan 0.000 0.423 63 E N 0.168 120.252 120.200 -0.193 0.000 2.204 63 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 63 E C 0.612 177.063 176.600 -0.248 0.000 0.989 63 E CA 0.845 57.127 56.400 -0.197 0.000 0.824 63 E CB -0.191 29.399 29.700 -0.185 0.000 0.756 63 E HN 0.255 nan 8.360 nan 0.000 0.477 64 N N 1.060 119.547 118.700 -0.353 0.000 2.314 64 N HA 0.006 4.746 4.740 -0.000 0.000 0.200 64 N C -0.427 174.964 175.510 -0.199 0.000 1.135 64 N CA 0.180 53.037 53.050 -0.322 0.000 0.835 64 N CB 0.160 38.359 38.487 -0.479 0.000 0.989 64 N HN 0.135 nan 8.380 nan 0.000 0.478 65 N N 0.023 118.628 118.700 -0.159 0.000 2.735 65 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 65 N C -1.136 174.311 175.510 -0.105 0.000 1.083 65 N CA 0.431 53.413 53.050 -0.114 0.000 0.703 65 N CB -1.421 37.007 38.487 -0.098 0.000 1.005 65 N HN 0.004 nan 8.380 nan 0.000 0.550 66 V N 0.762 120.605 119.914 -0.118 0.000 2.370 66 V HA 0.350 4.470 4.120 -0.000 0.000 0.279 66 V C -1.824 174.230 176.094 -0.067 0.000 1.029 66 V CA -1.483 60.762 62.300 -0.091 0.000 0.870 66 V CB 1.593 33.354 31.823 -0.102 0.000 0.984 66 V HN -0.032 nan 8.190 nan 0.000 0.451 67 P HA 0.084 nan 4.420 nan 0.000 0.267 67 P C -0.352 176.932 177.300 -0.026 0.000 1.205 67 P CA 0.035 63.114 63.100 -0.036 0.000 0.765 67 P CB 0.422 32.105 31.700 -0.030 0.000 0.828 68 V N 5.149 125.051 119.914 -0.020 0.000 2.508 68 V HA 0.044 4.164 4.120 -0.000 0.000 0.281 68 V C 0.718 176.811 176.094 -0.001 0.000 1.041 68 V CA 0.315 62.610 62.300 -0.008 0.000 1.016 68 V CB 0.137 31.957 31.823 -0.005 0.000 0.984 68 V HN 0.489 nan 8.190 nan 0.000 0.478 69 Q N 5.213 125.016 119.800 0.005 0.000 2.506 69 Q HA 0.464 4.804 4.340 -0.000 0.000 0.242 69 Q C -1.020 174.990 176.000 0.016 0.000 1.060 69 Q CA -0.230 55.578 55.803 0.008 0.000 0.826 69 Q CB 1.326 30.067 28.738 0.006 0.000 1.169 69 Q HN 0.654 nan 8.270 nan 0.000 0.521 70 L N 2.604 123.838 121.223 0.019 0.000 2.281 70 L HA 0.342 4.682 4.340 -0.000 0.000 0.285 70 L C 0.822 177.708 176.870 0.025 0.000 1.074 70 L CA -0.266 54.591 54.840 0.028 0.000 0.817 70 L CB 0.557 42.636 42.059 0.033 0.000 1.168 70 L HN 0.540 nan 8.230 nan 0.000 0.434 71 T N -0.885 113.686 114.554 0.028 0.000 2.910 71 T HA 0.386 4.736 4.350 -0.000 0.000 0.279 71 T C 0.357 175.073 174.700 0.027 0.000 0.989 71 T CA -0.845 61.269 62.100 0.024 0.000 0.968 71 T CB 1.347 70.228 68.868 0.023 0.000 1.135 71 T HN 0.553 nan 8.240 nan 0.000 0.562 72 S N 0.731 116.445 115.700 0.023 0.000 2.552 72 S HA 0.258 4.728 4.470 -0.000 0.000 0.289 72 S C 0.083 174.700 174.600 0.028 0.000 1.304 72 S CA -0.858 57.356 58.200 0.023 0.000 1.063 72 S CB -0.480 62.730 63.200 0.018 0.000 0.848 72 S HN 0.577 nan 8.310 nan 0.000 0.499 73 I N 2.842 123.431 120.570 0.031 0.000 2.337 73 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 73 I C 0.566 176.699 176.117 0.028 0.000 1.041 73 I CA -0.314 61.007 61.300 0.035 0.000 1.199 73 I CB 0.114 38.141 38.000 0.045 0.000 1.370 73 I HN 0.624 nan 8.210 nan 0.000 0.470 74 S N 4.244 119.958 115.700 0.023 0.000 2.568 74 S HA 0.335 4.805 4.470 -0.000 0.000 0.282 74 S C 0.806 175.418 174.600 0.019 0.000 1.338 74 S CA -0.552 57.659 58.200 0.017 0.000 1.045 74 S CB 0.823 64.029 63.200 0.011 0.000 0.873 74 S HN 0.737 nan 8.310 nan 0.000 0.516 75 A N 4.679 127.512 122.820 0.021 0.000 2.540 75 A HA 0.357 4.677 4.320 -0.000 0.000 0.239 75 A C -1.537 176.067 177.584 0.033 0.000 1.061 75 A CA -0.826 51.229 52.037 0.031 0.000 0.758 75 A CB -0.579 18.441 19.000 0.034 0.000 0.991 75 A HN 0.598 nan 8.150 nan 0.000 0.502 76 P HA 0.221 nan 4.420 nan 0.000 0.276 76 P C -0.449 176.879 177.300 0.047 0.000 1.252 76 P CA -0.533 62.585 63.100 0.029 0.000 0.802 76 P CB 0.504 32.228 31.700 0.041 0.000 1.035 77 E N 0.510 120.695 120.200 -0.024 0.000 2.442 77 E HA -0.082 4.268 4.350 -0.000 0.000 0.262 77 E C 0.918 177.435 176.600 -0.138 0.000 1.004 77 E CA 0.393 56.697 56.400 -0.160 0.000 0.928 77 E CB 0.113 29.656 29.700 -0.261 0.000 0.937 77 E HN 0.634 nan 8.360 nan 0.000 0.446 78 H N 1.214 120.098 119.070 -0.310 0.000 3.241 78 H HA 0.222 4.778 4.556 -0.000 0.000 0.260 78 H C -0.308 174.759 175.328 -0.436 0.000 1.084 78 H CA -0.345 55.590 56.048 -0.188 0.000 1.203 78 H CB 0.482 30.257 29.762 0.022 0.000 1.524 78 H HN 0.157 nan 8.280 nan 0.000 0.521 79 K N 1.432 121.203 120.400 -1.048 0.000 2.285 79 K HA 0.363 4.683 4.320 -0.000 0.000 0.286 79 K C -1.442 174.541 176.600 -1.027 0.000 1.072 79 K CA -0.142 55.702 56.287 -0.737 0.000 0.913 79 K CB 0.780 32.937 32.500 -0.573 0.000 1.067 79 K HN 0.002 nan 8.250 nan 0.000 0.479 80 F N 0.373 120.150 119.950 -0.288 0.000 2.576 80 F HA 0.239 4.766 4.527 -0.000 0.000 0.313 80 F C 1.248 176.730 175.800 -0.529 0.000 1.078 80 F CA -0.818 56.803 58.000 -0.632 0.000 0.921 80 F CB 2.001 40.264 39.000 -1.230 0.000 1.232 80 F HN 0.477 nan 8.300 nan 0.000 0.459 81 E N 1.028 121.085 120.200 -0.239 0.000 2.216 81 E HA 0.350 4.700 4.350 -0.000 0.000 0.192 81 E C 0.685 177.223 176.600 -0.103 0.000 0.973 81 E CA 0.296 56.641 56.400 -0.093 0.000 0.851 81 E CB 0.692 30.364 29.700 -0.047 0.000 0.804 81 E HN 0.814 nan 8.360 nan 0.000 0.477 82 G N -0.127 108.454 108.800 -0.365 0.000 2.320 82 G HA2 0.110 4.069 3.960 -0.000 0.000 0.296 82 G HA3 0.110 4.069 3.960 -0.000 0.000 0.296 82 G C -0.306 174.461 174.900 -0.223 0.000 1.306 82 G CA -0.706 44.280 45.100 -0.190 0.000 0.836 82 G HN 0.025 nan 8.290 nan 0.000 0.517 83 L N 0.281 121.535 121.223 0.051 0.000 2.017 83 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 83 L C 2.896 179.860 176.870 0.157 0.000 1.073 83 L CA 3.450 58.376 54.840 0.143 0.000 0.745 83 L CB -0.760 41.416 42.059 0.196 0.000 0.894 83 L HN 0.672 nan 8.230 nan 0.000 0.432 84 T N -0.868 113.739 114.554 0.089 0.000 2.684 84 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 84 T C 1.770 176.520 174.700 0.083 0.000 1.036 84 T CA 1.721 63.873 62.100 0.088 0.000 1.148 84 T CB -0.257 68.637 68.868 0.043 0.000 0.863 84 T HN 0.484 nan 8.240 nan 0.000 0.436 85 Q N 0.286 120.091 119.800 0.009 0.000 2.084 85 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 85 Q C 2.379 178.351 176.000 -0.046 0.000 0.978 85 Q CA 1.203 56.996 55.803 -0.016 0.000 0.844 85 Q CB -0.282 28.424 28.738 -0.053 0.000 0.898 85 Q HN 0.536 nan 8.270 nan 0.000 0.426 86 I N -0.002 120.474 120.570 -0.157 0.000 2.163 86 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 86 I C 1.828 177.821 176.117 -0.207 0.000 1.085 86 I CA 1.330 62.428 61.300 -0.337 0.000 1.347 86 I CB -0.248 37.436 38.000 -0.526 0.000 1.044 86 I HN 0.185 nan 8.210 nan 0.000 0.408 87 F N 0.588 120.551 119.950 0.022 0.000 2.325 87 F HA -0.130 4.396 4.527 -0.000 0.000 0.299 87 F C 2.620 178.524 175.800 0.173 0.000 1.090 87 F CA 0.961 59.050 58.000 0.149 0.000 1.392 87 F CB -0.349 38.715 39.000 0.108 0.000 1.053 87 F HN 0.058 nan 8.300 nan 0.000 0.521 88 Q N 0.251 120.190 119.800 0.232 0.000 2.046 88 Q HA -0.200 4.140 4.340 -0.000 0.000 0.200 88 Q C 2.138 178.232 176.000 0.156 0.000 0.975 88 Q CA 1.440 57.361 55.803 0.197 0.000 0.836 88 Q CB -0.155 28.655 28.738 0.121 0.000 0.896 88 Q HN 0.371 nan 8.270 nan 0.000 0.428 89 K N 0.215 120.657 120.400 0.070 0.000 2.057 89 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 89 K C 2.110 178.718 176.600 0.013 0.000 1.049 89 K CA 1.063 57.362 56.287 0.019 0.000 0.931 89 K CB -0.155 32.334 32.500 -0.017 0.000 0.714 89 K HN 0.133 nan 8.250 nan 0.000 0.440 90 A N 0.862 123.684 122.820 0.003 0.000 1.877 90 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 90 A C 2.080 179.708 177.584 0.072 0.000 1.186 90 A CA 1.427 53.463 52.037 -0.003 0.000 0.620 90 A CB -0.823 18.201 19.000 0.040 0.000 0.822 90 A HN 0.399 nan 8.150 nan 0.000 0.443 91 Y N 1.030 121.391 120.300 0.103 0.000 2.181 91 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 91 Y C 2.197 178.138 175.900 0.068 0.000 1.146 91 Y CA 2.027 60.203 58.100 0.126 0.000 1.164 91 Y CB -0.584 37.993 38.460 0.195 0.000 0.982 91 Y HN 0.520 nan 8.280 nan 0.000 0.515 92 E N -1.505 118.676 120.200 -0.032 0.000 2.110 92 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 92 E C 2.023 178.591 176.600 -0.053 0.000 0.988 92 E CA 1.346 57.674 56.400 -0.120 0.000 0.804 92 E CB -0.368 29.313 29.700 -0.033 0.000 0.745 92 E HN 0.608 nan 8.360 nan 0.000 0.458 93 H N 1.115 120.130 119.070 -0.091 0.000 2.353 93 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 93 H C 1.863 177.187 175.328 -0.008 0.000 1.090 93 H CA 1.540 57.551 56.048 -0.061 0.000 1.327 93 H CB 0.227 29.912 29.762 -0.127 0.000 1.383 93 H HN 0.020 nan 8.280 nan 0.000 0.508 94 E N 0.518 120.647 120.200 -0.120 0.000 2.150 94 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 94 E C 2.238 178.747 176.600 -0.152 0.000 0.985 94 E CA 0.863 57.180 56.400 -0.139 0.000 0.814 94 E CB -0.130 29.542 29.700 -0.047 0.000 0.752 94 E HN 0.703 nan 8.360 nan 0.000 0.466 95 Q N -0.239 119.442 119.800 -0.199 0.000 2.084 95 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 95 Q C 2.291 178.213 176.000 -0.130 0.000 0.978 95 Q CA 1.288 56.971 55.803 -0.199 0.000 0.844 95 Q CB -0.289 28.274 28.738 -0.293 0.000 0.898 95 Q HN 0.470 nan 8.270 nan 0.000 0.426 96 H N 0.532 119.484 119.070 -0.196 0.000 2.353 96 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 96 H C 1.917 177.135 175.328 -0.184 0.000 1.090 96 H CA 1.121 57.070 56.048 -0.164 0.000 1.327 96 H CB 0.266 29.945 29.762 -0.139 0.000 1.383 96 H HN 0.161 nan 8.280 nan 0.000 0.508 97 I N 0.833 121.222 120.570 -0.302 0.000 2.179 97 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 97 I C 2.658 178.590 176.117 -0.309 0.000 1.088 97 I CA 0.885 61.993 61.300 -0.319 0.000 1.357 97 I CB -1.292 36.560 38.000 -0.246 0.000 1.051 97 I HN 0.208 nan 8.210 nan 0.000 0.409 98 S N 0.199 115.752 115.700 -0.246 0.000 2.370 98 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 98 S C 1.954 176.421 174.600 -0.222 0.000 1.033 98 S CA 1.602 59.669 58.200 -0.222 0.000 1.011 98 S CB -0.285 62.835 63.200 -0.133 0.000 0.852 98 S HN 0.490 nan 8.310 nan 0.000 0.457 99 E N 1.053 121.123 120.200 -0.217 0.000 2.085 99 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 99 E C 2.189 178.658 176.600 -0.219 0.000 0.994 99 E CA 1.513 57.798 56.400 -0.192 0.000 0.801 99 E CB -0.169 29.427 29.700 -0.174 0.000 0.743 99 E HN 0.625 nan 8.360 nan 0.000 0.453 100 S N 0.456 115.966 115.700 -0.318 0.000 2.382 100 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 100 S C 2.073 176.557 174.600 -0.193 0.000 1.027 100 S CA 1.211 59.251 58.200 -0.266 0.000 0.991 100 S CB -0.594 62.412 63.200 -0.323 0.000 0.823 100 S HN 0.334 nan 8.310 nan 0.000 0.469 101 I N 2.396 122.814 120.570 -0.253 0.000 2.202 101 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 101 I C 2.474 178.469 176.117 -0.204 0.000 1.091 101 I CA 1.155 62.285 61.300 -0.282 0.000 1.368 101 I CB -0.685 36.995 38.000 -0.532 0.000 1.058 101 I HN 0.272 nan 8.210 nan 0.000 0.410 102 N N 1.143 119.734 118.700 -0.182 0.000 2.137 102 N HA -0.254 4.486 4.740 -0.000 0.000 0.190 102 N C 1.585 177.066 175.510 -0.048 0.000 1.017 102 N CA 1.416 54.397 53.050 -0.114 0.000 0.859 102 N CB -0.806 37.623 38.487 -0.097 0.000 1.002 102 N HN 0.472 nan 8.380 nan 0.000 0.428 103 N N 0.917 119.593 118.700 -0.040 0.000 2.084 103 N HA -0.084 4.656 4.740 -0.000 0.000 0.190 103 N C 1.729 177.306 175.510 0.111 0.000 1.030 103 N CA 0.856 53.935 53.050 0.047 0.000 0.849 103 N CB 0.033 38.523 38.487 0.005 0.000 1.012 103 N HN 0.199 nan 8.380 nan 0.000 0.423 104 I N 0.713 121.290 120.570 0.012 0.000 2.252 104 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 104 I C 2.311 178.470 176.117 0.070 0.000 1.102 104 I CA 0.632 61.947 61.300 0.025 0.000 1.385 104 I CB -0.258 37.738 38.000 -0.008 0.000 1.064 104 I HN -0.035 nan 8.210 nan 0.000 0.414 105 V N 1.051 120.972 119.914 0.011 0.000 2.407 105 V HA -0.314 3.805 4.120 -0.000 0.000 0.248 105 V C 2.197 178.376 176.094 0.142 0.000 1.055 105 V CA 2.369 64.686 62.300 0.027 0.000 1.049 105 V CB -0.687 31.072 31.823 -0.107 0.000 0.662 105 V HN 0.472 nan 8.190 nan 0.000 0.455 106 D N -1.006 119.455 120.400 0.102 0.000 2.144 106 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 106 D C 2.136 178.457 176.300 0.035 0.000 0.984 106 D CA 1.322 55.364 54.000 0.069 0.000 0.834 106 D CB -0.128 40.689 40.800 0.028 0.000 0.955 106 D HN 0.543 nan 8.370 nan 0.000 0.465 107 H N -0.552 118.528 119.070 0.017 0.000 2.357 107 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 107 H C 2.054 177.386 175.328 0.007 0.000 1.082 107 H CA 1.264 57.318 56.048 0.010 0.000 1.342 107 H CB -0.059 29.709 29.762 0.009 0.000 1.389 107 H HN 0.251 nan 8.280 nan 0.000 0.511 108 A N 1.255 124.160 122.820 0.142 0.000 1.883 108 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 108 A C 2.598 180.139 177.584 -0.070 0.000 1.186 108 A CA 1.263 53.339 52.037 0.065 0.000 0.624 108 A CB -0.784 18.292 19.000 0.127 0.000 0.822 108 A HN 0.278 nan 8.150 nan 0.000 0.444 109 I N -0.611 119.943 120.570 -0.028 0.000 2.142 109 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 109 I C 2.485 178.551 176.117 -0.085 0.000 1.078 109 I CA 1.818 63.046 61.300 -0.119 0.000 1.343 109 I CB -0.330 37.656 38.000 -0.024 0.000 1.046 109 I HN 0.296 nan 8.210 nan 0.000 0.405 110 K N 0.265 120.629 120.400 -0.060 0.000 2.152 110 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 110 K C 1.983 178.559 176.600 -0.041 0.000 1.048 110 K CA 1.480 57.729 56.287 -0.064 0.000 0.933 110 K CB -0.118 32.309 32.500 -0.121 0.000 0.721 110 K HN 0.174 nan 8.250 nan 0.000 0.447 111 S N 0.324 116.005 115.700 -0.031 0.000 2.593 111 S HA 0.067 4.537 4.470 -0.000 0.000 0.217 111 S C -0.077 174.509 174.600 -0.022 0.000 0.966 111 S CA 0.105 58.300 58.200 -0.008 0.000 0.914 111 S CB 0.099 63.313 63.200 0.024 0.000 0.776 111 S HN 0.232 nan 8.310 nan 0.000 0.523 112 K N 1.172 121.532 120.400 -0.068 0.000 3.088 112 K HA -0.183 4.137 4.320 -0.000 0.000 0.273 112 K C -0.745 175.800 176.600 -0.091 0.000 1.111 112 K CA 0.733 56.988 56.287 -0.054 0.000 0.803 112 K CB -1.370 31.171 32.500 0.067 0.000 1.226 112 K HN 0.251 nan 8.250 nan 0.000 0.485 113 D N 0.604 120.901 120.400 -0.172 0.000 2.522 113 D HA 0.071 4.710 4.640 -0.000 0.000 0.218 113 D C 0.816 177.057 176.300 -0.100 0.000 1.149 113 D CA -0.158 53.809 54.000 -0.054 0.000 0.981 113 D CB 0.291 41.109 40.800 0.029 0.000 1.041 113 D HN 0.205 nan 8.370 nan 0.000 0.518 114 H N 1.776 120.924 119.070 0.131 0.000 2.544 114 H HA 0.097 4.653 4.556 -0.000 0.000 0.269 114 H C 1.718 177.185 175.328 0.231 0.000 0.970 114 H CA 0.787 56.934 56.048 0.165 0.000 1.219 114 H CB 0.504 30.299 29.762 0.055 0.000 1.421 114 H HN 0.497 nan 8.280 nan 0.000 0.555 115 A N 0.666 123.656 122.820 0.282 0.000 1.883 115 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 115 A C 2.536 180.336 177.584 0.360 0.000 1.186 115 A CA 2.147 54.367 52.037 0.306 0.000 0.624 115 A CB -0.815 18.346 19.000 0.268 0.000 0.822 115 A HN 0.307 nan 8.150 nan 0.000 0.444 116 T N -1.071 113.684 114.554 0.334 0.000 2.777 116 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 116 T C 1.604 176.401 174.700 0.162 0.000 1.040 116 T CA 1.351 63.606 62.100 0.257 0.000 1.141 116 T CB -0.389 68.636 68.868 0.262 0.000 0.868 116 T HN 0.455 nan 8.240 nan 0.000 0.444 117 F N 2.958 122.939 119.950 0.051 0.000 2.069 117 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 117 F C 2.389 178.214 175.800 0.042 0.000 1.113 117 F CA 1.605 59.621 58.000 0.026 0.000 1.214 117 F CB -0.352 38.677 39.000 0.048 0.000 0.978 117 F HN 0.108 nan 8.300 nan 0.000 0.474 118 N N 0.136 119.033 118.700 0.329 0.000 2.120 118 N HA -0.280 4.460 4.740 -0.000 0.000 0.188 118 N C 2.188 177.740 175.510 0.070 0.000 1.024 118 N CA 1.703 54.884 53.050 0.218 0.000 0.852 118 N CB -0.630 38.029 38.487 0.287 0.000 1.003 118 N HN 0.478 nan 8.380 nan 0.000 0.424 119 F N 1.693 121.603 119.950 -0.067 0.000 2.126 119 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 119 F C 2.036 177.696 175.800 -0.233 0.000 1.096 119 F CA 1.068 58.973 58.000 -0.158 0.000 1.255 119 F CB -0.234 38.405 39.000 -0.601 0.000 0.997 119 F HN -0.017 nan 8.300 nan 0.000 0.479 120 L N 0.487 121.356 121.223 -0.590 0.000 2.551 120 L HA -0.133 4.207 4.340 -0.000 0.000 0.228 120 L C 2.232 178.614 176.870 -0.813 0.000 1.153 120 L CA 0.104 54.449 54.840 -0.826 0.000 0.851 120 L CB -0.644 41.134 42.059 -0.468 0.000 0.959 120 L HN 0.240 nan 8.230 nan 0.000 0.451 121 Q N 0.220 119.671 119.800 -0.580 0.000 2.084 121 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 121 Q C 2.068 177.876 176.000 -0.320 0.000 0.978 121 Q CA 1.777 57.335 55.803 -0.409 0.000 0.844 121 Q CB -0.490 28.108 28.738 -0.233 0.000 0.898 121 Q HN 0.768 nan 8.270 nan 0.000 0.426 122 W N -0.276 120.876 121.300 -0.246 0.000 2.342 122 W HA -0.223 4.437 4.660 -0.000 0.000 0.297 122 W C 1.631 178.069 176.519 -0.134 0.000 1.213 122 W CA 0.852 58.092 57.345 -0.175 0.000 1.251 122 W CB -1.235 28.110 29.460 -0.192 0.000 1.136 122 W HN 0.093 nan 8.180 nan 0.000 0.526 123 Y N 2.220 121.621 120.300 -1.497 0.000 2.243 123 Y HA -0.099 4.451 4.550 -0.000 0.000 0.293 123 Y C 2.685 178.147 175.900 -0.730 0.000 1.124 123 Y CA 1.562 58.731 58.100 -1.551 0.000 1.159 123 Y CB -0.972 36.282 38.460 -2.011 0.000 1.008 123 Y HN -0.181 nan 8.280 nan 0.000 0.527 124 V N 0.478 120.033 119.914 -0.598 0.000 2.287 124 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 124 V C 2.708 178.657 176.094 -0.243 0.000 1.053 124 V CA 2.029 64.068 62.300 -0.435 0.000 1.027 124 V CB -1.635 29.965 31.823 -0.372 0.000 0.646 124 V HN 0.484 nan 8.190 nan 0.000 0.447 125 A N -0.530 122.192 122.820 -0.164 0.000 1.877 125 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 125 A C 2.188 179.800 177.584 0.047 0.000 1.186 125 A CA 1.918 53.942 52.037 -0.023 0.000 0.620 125 A CB -0.484 18.521 19.000 0.009 0.000 0.822 125 A HN 0.632 nan 8.150 nan 0.000 0.443 126 E N -1.089 119.136 120.200 0.040 0.000 2.072 126 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 126 E C 2.260 178.903 176.600 0.073 0.000 0.985 126 E CA 1.282 57.754 56.400 0.120 0.000 0.801 126 E CB -0.127 29.726 29.700 0.255 0.000 0.750 126 E HN 0.662 nan 8.360 nan 0.000 0.452 127 Q N 0.562 120.309 119.800 -0.087 0.000 2.084 127 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 127 Q C 1.903 177.905 176.000 0.005 0.000 0.978 127 Q CA 1.977 57.721 55.803 -0.099 0.000 0.844 127 Q CB -0.403 28.119 28.738 -0.361 0.000 0.898 127 Q HN 0.381 nan 8.270 nan 0.000 0.426 128 H N 0.216 119.242 119.070 -0.074 0.000 2.319 128 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 128 H C 1.848 177.206 175.328 0.050 0.000 1.092 128 H CA 2.131 58.167 56.048 -0.019 0.000 1.302 128 H CB -0.087 29.652 29.762 -0.039 0.000 1.373 128 H HN 0.354 nan 8.280 nan 0.000 0.497 129 E N 0.755 120.938 120.200 -0.028 0.000 2.085 129 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 129 E C 2.006 178.625 176.600 0.032 0.000 0.994 129 E CA 1.622 58.005 56.400 -0.029 0.000 0.801 129 E CB -0.025 29.721 29.700 0.076 0.000 0.743 129 E HN 0.741 nan 8.360 nan 0.000 0.453 130 E N 0.304 120.582 120.200 0.130 0.000 2.072 130 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 130 E C 2.137 178.929 176.600 0.321 0.000 0.985 130 E CA 0.945 57.508 56.400 0.272 0.000 0.801 130 E CB -0.105 29.827 29.700 0.388 0.000 0.750 130 E HN 0.319 nan 8.360 nan 0.000 0.452 131 E N 0.620 120.931 120.200 0.186 0.000 2.051 131 E HA -0.186 4.163 4.350 -0.000 0.000 0.192 131 E C 2.140 178.875 176.600 0.226 0.000 0.991 131 E CA 1.123 57.660 56.400 0.229 0.000 0.799 131 E CB 0.161 29.933 29.700 0.120 0.000 0.748 131 E HN 0.040 nan 8.360 nan 0.000 0.449 132 V N 1.346 121.260 119.914 0.001 0.000 2.332 132 V HA -0.272 3.847 4.120 -0.000 0.000 0.248 132 V C 2.468 178.561 176.094 -0.002 0.000 1.055 132 V CA 1.655 63.924 62.300 -0.052 0.000 1.038 132 V CB -0.539 31.160 31.823 -0.207 0.000 0.651 132 V HN 0.346 nan 8.190 nan 0.000 0.450 133 L N -0.544 120.700 121.223 0.035 0.000 2.012 133 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 133 L C 2.161 178.989 176.870 -0.070 0.000 1.073 133 L CA 2.108 56.937 54.840 -0.017 0.000 0.748 133 L CB -0.699 41.372 42.059 0.020 0.000 0.891 133 L HN 0.248 nan 8.230 nan 0.000 0.431 134 F N 0.000 119.995 119.950 0.074 0.000 2.186 134 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 134 F C 2.548 178.274 175.800 -0.123 0.000 1.090 134 F CA 1.661 59.733 58.000 0.121 0.000 1.307 134 F CB -0.556 38.623 39.000 0.298 0.000 1.019 134 F HN 0.083 nan 8.300 nan 0.000 0.489 135 K N 0.758 121.064 120.400 -0.158 0.000 2.032 135 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 135 K C 1.519 177.929 176.600 -0.317 0.000 1.048 135 K CA 2.127 58.055 56.287 -0.597 0.000 0.927 135 K CB -0.590 31.673 32.500 -0.395 0.000 0.712 135 K HN 0.166 nan 8.250 nan 0.000 0.441 136 D N 0.747 121.034 120.400 -0.188 0.000 2.117 136 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 136 D C 2.116 178.299 176.300 -0.195 0.000 0.987 136 D CA 1.097 55.002 54.000 -0.159 0.000 0.829 136 D CB -0.180 40.557 40.800 -0.105 0.000 0.961 136 D HN 0.308 nan 8.370 nan 0.000 0.460 137 I N 0.344 120.764 120.570 -0.250 0.000 2.252 137 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 137 I C 2.339 178.235 176.117 -0.368 0.000 1.102 137 I CA 0.416 61.491 61.300 -0.374 0.000 1.385 137 I CB -0.112 37.492 38.000 -0.661 0.000 1.064 137 I HN 0.008 nan 8.210 nan 0.000 0.414 138 L N 0.959 122.041 121.223 -0.236 0.000 2.017 138 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 138 L C 1.936 178.700 176.870 -0.176 0.000 1.073 138 L CA 2.033 56.784 54.840 -0.148 0.000 0.745 138 L CB -0.850 41.172 42.059 -0.061 0.000 0.894 138 L HN 0.154 nan 8.230 nan 0.000 0.432 139 D N -0.401 119.878 120.400 -0.201 0.000 2.133 139 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 139 D C 2.195 178.371 176.300 -0.206 0.000 0.997 139 D CA 1.261 55.154 54.000 -0.177 0.000 0.840 139 D CB 0.015 40.715 40.800 -0.167 0.000 0.947 139 D HN 0.167 nan 8.370 nan 0.000 0.452 140 K N 0.370 120.603 120.400 -0.278 0.000 2.057 140 K HA 0.045 4.365 4.320 -0.000 0.000 0.206 140 K C 2.106 178.503 176.600 -0.338 0.000 1.050 140 K CA 0.530 56.582 56.287 -0.392 0.000 0.935 140 K CB -0.436 31.664 32.500 -0.666 0.000 0.715 140 K HN 0.139 nan 8.250 nan 0.000 0.439 141 I N 0.868 121.259 120.570 -0.300 0.000 2.208 141 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 141 I C 1.908 177.937 176.117 -0.147 0.000 1.097 141 I CA 1.554 62.719 61.300 -0.224 0.000 1.363 141 I CB -0.228 37.642 38.000 -0.217 0.000 1.051 141 I HN 0.284 nan 8.210 nan 0.000 0.413 142 E N 0.312 120.434 120.200 -0.130 0.000 2.152 142 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 142 E C 2.117 178.660 176.600 -0.095 0.000 0.983 142 E CA 0.855 57.202 56.400 -0.088 0.000 0.818 142 E CB -0.113 29.547 29.700 -0.067 0.000 0.758 142 E HN 0.330 nan 8.360 nan 0.000 0.467 143 L N 1.171 122.316 121.223 -0.129 0.000 2.046 143 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 143 L C 2.000 178.801 176.870 -0.116 0.000 1.077 143 L CA 1.508 56.273 54.840 -0.125 0.000 0.747 143 L CB -0.139 41.824 42.059 -0.159 0.000 0.896 143 L HN 0.058 nan 8.230 nan 0.000 0.432 144 I N -0.584 119.902 120.570 -0.140 0.000 2.193 144 I HA 0.084 4.254 4.170 -0.000 0.000 0.240 144 I C 1.463 177.539 176.117 -0.068 0.000 1.084 144 I CA 0.775 62.007 61.300 -0.112 0.000 1.365 144 I CB -0.906 37.011 38.000 -0.138 0.000 1.064 144 I HN 0.473 nan 8.210 nan 0.000 0.410 145 G N 0.733 109.495 108.800 -0.063 0.000 2.728 145 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.294 145 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.294 145 G C -0.042 174.848 174.900 -0.016 0.000 1.342 145 G CA -0.022 45.056 45.100 -0.036 0.000 0.866 145 G HN 0.280 nan 8.290 nan 0.000 0.534 146 N N 0.356 119.054 118.700 -0.004 0.000 2.220 146 N HA 0.058 4.798 4.740 -0.000 0.000 0.195 146 N C 0.594 176.106 175.510 0.004 0.000 1.123 146 N CA 0.277 53.335 53.050 0.013 0.000 0.874 146 N CB 0.720 39.222 38.487 0.025 0.000 0.995 146 N HN 0.667 nan 8.380 nan 0.000 0.498 147 E N 2.250 122.441 120.200 -0.014 0.000 2.408 147 E HA -0.012 4.338 4.350 -0.000 0.000 0.259 147 E C 0.165 176.722 176.600 -0.071 0.000 1.110 147 E CA -0.494 55.883 56.400 -0.037 0.000 0.929 147 E CB 0.368 30.046 29.700 -0.038 0.000 0.971 147 E HN 0.246 nan 8.360 nan 0.000 0.438 148 N N 3.175 121.786 118.700 -0.147 0.000 1.982 148 N HA -0.298 4.442 4.740 -0.000 0.000 0.354 148 N C -0.615 174.655 175.510 -0.399 0.000 1.170 148 N CA 1.456 54.284 53.050 -0.371 0.000 0.800 148 N CB -0.632 37.577 38.487 -0.464 0.000 1.027 148 N HN 0.857 nan 8.380 nan 0.000 0.549 149 H N -1.564 117.542 119.070 0.060 0.000 3.641 149 H HA -0.160 4.396 4.556 -0.000 0.000 0.193 149 H C 1.536 176.941 175.328 0.128 0.000 1.013 149 H CA 1.134 57.248 56.048 0.111 0.000 1.212 149 H CB -1.503 28.330 29.762 0.120 0.000 1.089 149 H HN 0.657 nan 8.280 nan 0.000 0.339 150 G N 1.088 109.964 108.800 0.125 0.000 2.446 150 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 150 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 150 G C 1.563 176.507 174.900 0.073 0.000 1.168 150 G CA 1.198 46.341 45.100 0.072 0.000 0.771 150 G HN 0.356 nan 8.290 nan 0.000 0.551 151 L N -0.911 120.375 121.223 0.105 0.000 2.046 151 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 151 L C 2.615 179.564 176.870 0.131 0.000 1.077 151 L CA 1.564 56.469 54.840 0.110 0.000 0.747 151 L CB -0.469 41.673 42.059 0.138 0.000 0.896 151 L HN 0.367 nan 8.230 nan 0.000 0.432 152 Y N 0.765 121.106 120.300 0.068 0.000 2.128 152 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 152 Y C 2.347 178.272 175.900 0.041 0.000 1.154 152 Y CA 1.578 59.713 58.100 0.057 0.000 1.149 152 Y CB -0.375 38.124 38.460 0.065 0.000 0.976 152 Y HN 0.007 nan 8.280 nan 0.000 0.505 153 L N -0.245 120.909 121.223 -0.114 0.000 2.046 153 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 153 L C 2.808 179.578 176.870 -0.167 0.000 1.077 153 L CA 1.220 55.935 54.840 -0.209 0.000 0.747 153 L CB -1.122 40.908 42.059 -0.048 0.000 0.896 153 L HN 0.360 nan 8.230 nan 0.000 0.432 154 A N -0.030 122.726 122.820 -0.108 0.000 1.902 154 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 154 A C 1.967 179.492 177.584 -0.097 0.000 1.181 154 A CA 2.169 54.140 52.037 -0.111 0.000 0.623 154 A CB -0.662 18.273 19.000 -0.108 0.000 0.818 154 A HN 0.423 nan 8.150 nan 0.000 0.443 155 D N -1.217 119.129 120.400 -0.091 0.000 2.117 155 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 155 D C 2.137 178.363 176.300 -0.125 0.000 0.987 155 D CA 1.265 55.220 54.000 -0.075 0.000 0.829 155 D CB -0.031 40.766 40.800 -0.004 0.000 0.961 155 D HN 0.306 nan 8.370 nan 0.000 0.460 156 Q N -0.802 118.861 119.800 -0.227 0.000 2.124 156 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 156 Q C 1.953 177.862 176.000 -0.152 0.000 0.977 156 Q CA 0.879 56.540 55.803 -0.236 0.000 0.850 156 Q CB -0.608 27.874 28.738 -0.427 0.000 0.901 156 Q HN 0.538 nan 8.270 nan 0.000 0.429 157 Y N 1.021 121.178 120.300 -0.238 0.000 2.145 157 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 157 Y C 2.190 177.944 175.900 -0.243 0.000 1.145 157 Y CA 1.357 59.325 58.100 -0.221 0.000 1.148 157 Y CB -0.136 38.184 38.460 -0.233 0.000 0.981 157 Y HN -0.140 nan 8.280 nan 0.000 0.507 158 V N 0.673 120.458 119.914 -0.214 0.000 2.427 158 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 158 V C 2.373 178.319 176.094 -0.247 0.000 1.051 158 V CA 2.128 64.215 62.300 -0.354 0.000 1.048 158 V CB -0.679 30.935 31.823 -0.348 0.000 0.666 158 V HN 0.319 nan 8.190 nan 0.000 0.456 159 K N 0.458 120.767 120.400 -0.152 0.000 2.063 159 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 159 K C 2.195 178.729 176.600 -0.109 0.000 1.048 159 K CA 1.723 57.961 56.287 -0.081 0.000 0.928 159 K CB -0.644 31.819 32.500 -0.062 0.000 0.713 159 K HN 0.499 nan 8.250 nan 0.000 0.442 160 G N 1.377 110.060 108.800 -0.196 0.000 2.446 160 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 160 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 160 G C 1.500 176.271 174.900 -0.215 0.000 1.168 160 G CA 1.130 46.103 45.100 -0.213 0.000 0.771 160 G HN 0.282 nan 8.290 nan 0.000 0.551 161 I N 1.376 121.758 120.570 -0.315 0.000 2.179 161 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 161 I C 3.334 179.439 176.117 -0.020 0.000 1.088 161 I CA 0.938 62.098 61.300 -0.232 0.000 1.357 161 I CB -0.316 37.454 38.000 -0.383 0.000 1.051 161 I HN 0.250 nan 8.210 nan 0.000 0.409 162 A N 1.051 123.911 122.820 0.066 0.000 1.892 162 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 162 A C 2.319 179.956 177.584 0.089 0.000 1.188 162 A CA 1.962 54.113 52.037 0.190 0.000 0.631 162 A CB -0.543 18.582 19.000 0.208 0.000 0.822 162 A HN 0.356 nan 8.150 nan 0.000 0.447 163 K N 0.127 120.547 120.400 0.033 0.000 2.148 163 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 163 K C 2.312 178.917 176.600 0.009 0.000 1.050 163 K CA 1.456 57.755 56.287 0.019 0.000 0.942 163 K CB -0.184 32.315 32.500 -0.001 0.000 0.724 163 K HN 0.677 nan 8.250 nan 0.000 0.446 164 S N 0.791 116.485 115.700 -0.010 0.000 2.453 164 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 164 S C 1.733 176.339 174.600 0.009 0.000 1.005 164 S CA 0.515 58.707 58.200 -0.014 0.000 0.949 164 S CB -0.048 63.125 63.200 -0.045 0.000 0.774 164 S HN 0.223 nan 8.310 nan 0.000 0.510 165 R N 0.678 121.197 120.500 0.031 0.000 2.317 165 R HA 0.273 4.613 4.340 -0.000 0.000 0.208 165 R C 0.405 176.730 176.300 0.042 0.000 0.914 165 R CA -0.037 56.090 56.100 0.044 0.000 1.060 165 R CB 0.176 30.518 30.300 0.071 0.000 1.015 165 R HN 0.251 nan 8.270 nan 0.000 0.498 1002 Q N 0.407 120.044 119.800 -0.271 0.000 2.181 1002 Q HA -0.231 4.109 4.340 -0.000 0.000 0.313 1002 Q C 0.559 176.484 176.000 -0.125 0.000 1.105 1002 Q CA 0.916 56.633 55.803 -0.142 0.000 0.984 1002 Q CB -1.848 26.866 28.738 -0.039 0.000 1.314 1002 Q HN 0.279 nan 8.270 nan 0.000 0.525 1003 S N -0.150 115.209 115.700 -0.568 0.000 2.855 1003 S HA -0.277 4.193 4.470 -0.000 0.000 0.444 1003 S C 0.843 175.083 174.600 -0.599 0.000 0.933 1003 S CA 1.132 59.097 58.200 -0.392 0.000 1.142 1003 S CB -1.198 61.885 63.200 -0.195 0.000 0.789 1003 S HN 0.692 nan 8.310 nan 0.000 0.487 1004 H N 2.316 121.400 119.070 0.024 0.000 2.315 1004 H HA -0.283 4.273 4.556 -0.000 0.000 0.336 1004 H C 1.156 176.498 175.328 0.024 0.000 0.907 1004 H CA 1.388 57.422 56.048 -0.023 0.000 1.144 1004 H CB -1.494 28.266 29.762 -0.003 0.000 1.498 1004 H HN 0.866 nan 8.280 nan 0.000 0.476 1005 H N 0.000 119.086 119.070 0.026 0.000 2.539 1005 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1005 H CA 0.000 56.073 56.048 0.041 0.000 1.023 1005 H CB 0.000 29.774 29.762 0.021 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496