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 3na9_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIG LYLAWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ GNTLSYTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 2 I N 1.724 122.294 120.570 -0.000 0.000 2.304 2 I HA 0.304 4.399 4.170 -0.125 0.000 0.291 2 I C 0.073 176.197 176.117 0.013 0.000 1.018 2 I CA -0.640 60.665 61.300 0.009 0.000 1.260 2 I CB 1.276 39.280 38.000 0.008 0.000 1.390 2 I HN 0.047 nan 8.210 nan 0.000 0.475 3 Q N 6.364 126.179 119.800 0.025 0.000 2.279 3 Q HA 0.435 4.701 4.340 -0.125 0.000 0.256 3 Q C -0.626 175.396 176.000 0.037 0.000 0.937 3 Q CA 0.006 55.829 55.803 0.034 0.000 0.933 3 Q CB 1.190 29.952 28.738 0.039 0.000 1.189 3 Q HN 0.403 nan 8.270 nan 0.000 0.417 4 M N 1.913 121.537 119.600 0.040 0.000 2.205 4 M HA 0.403 4.808 4.480 -0.125 0.000 0.344 4 M C -0.625 175.716 176.300 0.069 0.000 1.085 4 M CA -0.271 55.051 55.300 0.038 0.000 1.001 4 M CB 1.237 33.839 32.600 0.004 0.000 1.626 4 M HN 0.389 nan 8.290 nan 0.000 0.442 5 T N 3.720 118.321 114.554 0.079 0.000 2.815 5 T HA 0.477 4.752 4.350 -0.125 0.000 0.289 5 T C -0.081 174.688 174.700 0.116 0.000 1.000 5 T CA -0.629 61.527 62.100 0.093 0.000 0.958 5 T CB 1.512 70.429 68.868 0.083 0.000 0.944 5 T HN 0.498 nan 8.240 nan 0.000 0.442 6 Q N 1.711 121.589 119.800 0.131 0.000 2.214 6 Q HA 0.729 4.994 4.340 -0.125 0.000 0.251 6 Q C -0.337 175.747 176.000 0.141 0.000 0.936 6 Q CA -0.850 55.053 55.803 0.167 0.000 0.894 6 Q CB 1.688 30.545 28.738 0.197 0.000 1.252 6 Q HN 0.787 nan 8.270 nan 0.000 0.448 7 S N 0.488 116.277 115.700 0.148 0.000 2.541 7 S HA 0.673 5.068 4.470 -0.125 0.000 0.271 7 S C -2.806 171.856 174.600 0.102 0.000 1.133 7 S CA -1.418 56.848 58.200 0.110 0.000 0.876 7 S CB 2.008 65.262 63.200 0.090 0.000 1.105 7 S HN 0.332 nan 8.310 nan 0.000 0.470 8 P HA 0.272 nan 4.420 nan 0.000 0.279 8 P C 0.876 178.223 177.300 0.079 0.000 1.282 8 P CA -0.514 62.629 63.100 0.071 0.000 0.788 8 P CB 0.579 32.314 31.700 0.059 0.000 1.139 9 S N -1.436 114.305 115.700 0.070 0.000 2.436 9 S HA 0.042 4.437 4.470 -0.125 0.000 0.228 9 S C 0.871 175.512 174.600 0.069 0.000 1.014 9 S CA 0.535 58.776 58.200 0.069 0.000 0.950 9 S CB -0.740 62.496 63.200 0.060 0.000 0.784 9 S HN 0.741 nan 8.310 nan 0.000 0.504 10 S N 0.503 116.246 115.700 0.071 0.000 2.570 10 S HA 0.751 5.146 4.470 -0.125 0.000 0.270 10 S C -1.349 173.304 174.600 0.088 0.000 1.149 10 S CA -1.017 57.235 58.200 0.086 0.000 0.837 10 S CB 1.606 64.855 63.200 0.081 0.000 1.124 10 S HN 0.905 nan 8.310 nan 0.000 0.465 11 L N -1.620 119.670 121.223 0.112 0.000 2.518 11 L HA 0.943 5.208 4.340 -0.125 0.000 0.257 11 L C -0.939 176.025 176.870 0.156 0.000 0.980 11 L CA -0.655 54.251 54.840 0.110 0.000 0.837 11 L CB 1.679 43.788 42.059 0.083 0.000 1.410 11 L HN 0.600 nan 8.230 nan 0.000 0.410 12 S N 0.698 116.495 115.700 0.161 0.000 2.472 12 S HA 0.977 5.372 4.470 -0.125 0.000 0.303 12 S C -0.346 174.365 174.600 0.185 0.000 1.099 12 S CA -0.043 58.283 58.200 0.210 0.000 1.077 12 S CB 1.522 64.876 63.200 0.257 0.000 1.031 12 S HN 1.113 nan 8.310 nan 0.000 0.487 13 A N 2.148 125.113 122.820 0.243 0.000 2.566 13 A HA 0.864 5.109 4.320 -0.125 0.000 0.292 13 A C -0.620 177.123 177.584 0.266 0.000 1.112 13 A CA -0.727 51.431 52.037 0.202 0.000 0.707 13 A CB 1.451 20.534 19.000 0.138 0.000 1.302 13 A HN 0.613 nan 8.150 nan 0.000 0.409 14 S N -0.391 115.408 115.700 0.165 0.000 2.593 14 S HA 0.535 4.930 4.470 -0.125 0.000 0.297 14 S C -0.031 174.661 174.600 0.154 0.000 1.112 14 S CA -0.564 57.734 58.200 0.164 0.000 1.043 14 S CB 1.583 64.824 63.200 0.069 0.000 1.054 14 S HN 0.734 nan 8.310 nan 0.000 0.516 15 V N 2.367 122.394 119.914 0.189 0.000 2.644 15 V HA 0.306 4.351 4.120 -0.125 0.000 0.305 15 V C 1.495 177.597 176.094 0.014 0.000 1.053 15 V CA 1.843 64.195 62.300 0.087 0.000 1.186 15 V CB -0.058 31.829 31.823 0.107 0.000 0.895 15 V HN 1.309 nan 8.190 nan 0.000 0.490 16 G N 3.756 112.533 108.800 -0.038 0.000 2.213 16 G HA2 -0.186 3.699 3.960 -0.125 0.000 0.236 16 G HA3 -0.186 3.699 3.960 -0.125 0.000 0.236 16 G C -0.032 174.831 174.900 -0.062 0.000 0.991 16 G CA 0.053 45.123 45.100 -0.049 0.000 0.629 16 G HN 0.675 nan 8.290 nan 0.000 0.517 17 D N 0.188 120.552 120.400 -0.059 0.000 2.362 17 D HA 0.430 4.996 4.640 -0.125 0.000 0.242 17 D C 0.825 177.061 176.300 -0.105 0.000 1.132 17 D CA -0.125 53.838 54.000 -0.062 0.000 0.907 17 D CB 0.586 41.364 40.800 -0.037 0.000 1.195 17 D HN 0.395 nan 8.370 nan 0.000 0.429 18 R N 1.308 121.750 120.500 -0.096 0.000 2.202 18 R HA 0.390 4.655 4.340 -0.125 0.000 0.334 18 R C -1.335 174.891 176.300 -0.123 0.000 1.036 18 R CA -0.491 55.535 56.100 -0.124 0.000 0.878 18 R CB 0.369 30.608 30.300 -0.101 0.000 1.067 18 R HN 0.137 nan 8.270 nan 0.000 0.457 19 V N 3.947 123.758 119.914 -0.171 0.000 2.435 19 V HA 0.361 4.406 4.120 -0.125 0.000 0.290 19 V C -0.140 175.840 176.094 -0.190 0.000 1.030 19 V CA -0.485 61.716 62.300 -0.165 0.000 0.881 19 V CB 2.057 33.759 31.823 -0.201 0.000 0.983 19 V HN 0.797 nan 8.190 nan 0.000 0.445 20 T N 6.203 120.671 114.554 -0.142 0.000 2.812 20 T HA 0.684 4.959 4.350 -0.125 0.000 0.282 20 T C -0.532 174.097 174.700 -0.118 0.000 0.990 20 T CA -0.151 61.863 62.100 -0.144 0.000 0.960 20 T CB 0.970 69.783 68.868 -0.091 0.000 0.948 20 T HN 0.383 nan 8.240 nan 0.000 0.438 21 I N 3.122 123.592 120.570 -0.167 0.000 2.509 21 I HA 0.487 4.582 4.170 -0.125 0.000 0.293 21 I C 0.516 176.654 176.117 0.035 0.000 1.020 21 I CA -0.813 60.441 61.300 -0.076 0.000 1.088 21 I CB 2.332 40.246 38.000 -0.142 0.000 1.267 21 I HN 0.631 nan 8.210 nan 0.000 0.430 22 T N 1.552 116.210 114.554 0.173 0.000 2.918 22 T HA 0.604 4.879 4.350 -0.125 0.000 0.286 22 T C -0.838 174.097 174.700 0.393 0.000 1.026 22 T CA -0.740 61.525 62.100 0.275 0.000 1.031 22 T CB 1.833 70.801 68.868 0.166 0.000 1.046 22 T HN 0.648 nan 8.240 nan 0.000 0.479 23 c N 2.111 120.966 118.600 0.425 0.000 2.481 23 c HA 0.737 5.232 4.570 -0.125 0.000 0.324 23 c C -0.521 173.733 174.090 0.274 0.000 1.170 23 c CA -0.613 55.892 56.329 0.293 0.000 1.361 23 c CB 0.527 43.105 42.510 0.112 0.000 1.977 23 c HN 1.055 nan 8.230 nan 0.000 0.459 24 R N 3.261 123.873 120.500 0.187 0.000 2.562 24 R HA 0.745 5.010 4.340 -0.125 0.000 0.298 24 R C -0.472 175.911 176.300 0.137 0.000 0.961 24 R CA -0.229 55.978 56.100 0.177 0.000 0.881 24 R CB 1.873 32.248 30.300 0.126 0.000 1.159 24 R HN 0.824 nan 8.270 nan 0.000 0.450 25 A N 0.909 123.826 122.820 0.162 0.000 2.312 25 A HA 0.274 4.519 4.320 -0.125 0.000 0.326 25 A C 0.947 178.584 177.584 0.089 0.000 1.172 25 A CA -0.592 51.511 52.037 0.109 0.000 0.821 25 A CB 1.087 20.166 19.000 0.131 0.000 1.166 25 A HN 0.880 nan 8.150 nan 0.000 0.493 26 S N 0.716 116.454 115.700 0.063 0.000 2.474 26 S HA 0.001 4.396 4.470 -0.125 0.000 0.235 26 S C 0.582 175.212 174.600 0.050 0.000 0.997 26 S CA 1.039 59.270 58.200 0.052 0.000 0.949 26 S CB -0.502 62.722 63.200 0.040 0.000 0.766 26 S HN 0.962 nan 8.310 nan 0.000 0.517 27 Q N -0.461 119.375 119.800 0.059 0.000 2.534 27 Q HA 0.545 4.810 4.340 -0.125 0.000 0.290 27 Q C -1.057 174.991 176.000 0.081 0.000 0.991 27 Q CA -0.898 54.940 55.803 0.058 0.000 0.783 27 Q CB 0.958 29.723 28.738 0.045 0.000 1.470 27 Q HN -0.010 nan 8.270 nan 0.000 0.406 28 S N 0.467 116.213 115.700 0.077 0.000 2.552 28 S HA 0.145 4.540 4.470 -0.125 0.000 0.289 28 S C 0.719 175.393 174.600 0.124 0.000 1.304 28 S CA -0.120 58.140 58.200 0.100 0.000 1.063 28 S CB -0.203 63.040 63.200 0.072 0.000 0.848 28 S HN 0.578 nan 8.310 nan 0.000 0.499 29 I N 2.366 123.042 120.570 0.176 0.000 4.050 29 I HA 0.489 4.584 4.170 -0.125 0.000 0.327 29 I C 1.070 177.298 176.117 0.185 0.000 1.473 29 I CA -0.212 61.194 61.300 0.178 0.000 1.124 29 I CB -0.569 37.496 38.000 0.109 0.000 1.129 29 I HN 0.841 nan 8.210 nan 0.000 0.428 30 G N 3.073 111.953 108.800 0.133 0.000 2.596 30 G HA2 -0.327 3.558 3.960 -0.125 0.000 0.304 30 G HA3 -0.327 3.558 3.960 -0.125 0.000 0.304 30 G C 0.369 175.242 174.900 -0.044 0.000 1.189 30 G CA 0.639 45.727 45.100 -0.021 0.000 0.986 30 G HN 0.350 nan 8.290 nan 0.000 0.548 31 L N 0.511 121.449 121.223 -0.475 0.000 2.667 31 L HA 0.315 4.580 4.340 -0.125 0.000 0.232 31 L C 0.301 176.988 176.870 -0.304 0.000 1.138 31 L CA -0.100 54.572 54.840 -0.280 0.000 0.921 31 L CB 0.201 42.058 42.059 -0.336 0.000 1.180 31 L HN 0.410 nan 8.230 nan 0.000 0.487 32 Y N 1.159 121.496 120.300 0.061 0.000 2.767 32 Y HA 0.383 4.858 4.550 -0.125 0.000 0.354 32 Y C -0.077 175.723 175.900 -0.168 0.000 1.292 32 Y CA -0.678 57.409 58.100 -0.021 0.000 1.749 32 Y CB -0.128 38.337 38.460 0.008 0.000 1.841 32 Y HN 0.020 nan 8.280 nan 0.000 0.454 33 L N 1.303 122.416 121.223 -0.183 0.000 2.386 33 L HA 0.948 5.213 4.340 -0.125 0.000 0.271 33 L C -0.643 176.078 176.870 -0.248 0.000 0.993 33 L CA -0.729 53.861 54.840 -0.417 0.000 0.819 33 L CB 1.574 43.037 42.059 -0.992 0.000 1.294 33 L HN 0.269 nan 8.230 nan 0.000 0.414 34 A N 3.290 125.954 122.820 -0.261 0.000 2.384 34 A HA 0.832 5.077 4.320 -0.125 0.000 0.312 34 A C -2.018 175.387 177.584 -0.297 0.000 1.113 34 A CA -0.485 51.454 52.037 -0.163 0.000 0.779 34 A CB 0.840 19.800 19.000 -0.068 0.000 1.307 34 A HN 0.719 nan 8.150 nan 0.000 0.436 35 W N -0.231 120.976 121.300 -0.155 0.000 2.702 35 W HA 0.667 5.251 4.660 -0.125 0.000 0.331 35 W C -1.253 175.095 176.519 -0.285 0.000 1.049 35 W CA 0.043 57.365 57.345 -0.037 0.000 1.230 35 W CB 1.563 31.044 29.460 0.035 0.000 1.408 35 W HN 0.601 nan 8.180 nan 0.000 0.492 36 Y N 1.120 121.689 120.300 0.448 0.000 2.499 36 Y HA 0.378 4.853 4.550 -0.125 0.000 0.347 36 Y C -0.029 176.029 175.900 0.263 0.000 0.987 36 Y CA -1.334 56.945 58.100 0.297 0.000 1.044 36 Y CB 2.158 40.776 38.460 0.263 0.000 1.245 36 Y HN 0.290 nan 8.280 nan 0.000 0.461 37 Q N 2.600 122.518 119.800 0.197 0.000 2.312 37 Q HA 0.439 4.704 4.340 -0.125 0.000 0.263 37 Q C -1.543 174.445 176.000 -0.020 0.000 0.995 37 Q CA -0.815 54.913 55.803 -0.125 0.000 0.853 37 Q CB 1.967 30.579 28.738 -0.211 0.000 1.300 37 Q HN 0.812 nan 8.270 nan 0.000 0.448 38 Q N 2.992 122.750 119.800 -0.070 0.000 2.305 38 Q HA 0.396 4.662 4.340 -0.125 0.000 0.271 38 Q C -1.601 174.386 176.000 -0.022 0.000 1.046 38 Q CA -0.582 55.231 55.803 0.016 0.000 0.798 38 Q CB 1.857 30.676 28.738 0.136 0.000 1.286 38 Q HN 0.533 nan 8.270 nan 0.000 0.435 39 K N 3.133 123.531 120.400 -0.003 0.000 2.123 39 K HA 0.522 4.767 4.320 -0.125 0.000 0.248 39 K C -2.534 174.081 176.600 0.026 0.000 0.969 39 K CA -2.044 54.251 56.287 0.014 0.000 0.882 39 K CB 1.221 33.734 32.500 0.021 0.000 1.080 39 K HN 0.400 nan 8.250 nan 0.000 0.441 40 P HA -0.067 nan 4.420 nan 0.000 0.261 40 P C 0.504 177.816 177.300 0.021 0.000 1.183 40 P CA 1.042 64.161 63.100 0.032 0.000 0.761 40 P CB 0.350 32.072 31.700 0.037 0.000 0.785 41 G N 1.604 110.413 108.800 0.015 0.000 2.212 41 G HA2 -0.222 3.663 3.960 -0.125 0.000 0.266 41 G HA3 -0.222 3.663 3.960 -0.125 0.000 0.266 41 G C 0.173 175.074 174.900 0.000 0.000 0.978 41 G CA 0.085 45.188 45.100 0.006 0.000 0.632 41 G HN 0.502 nan 8.290 nan 0.000 0.537 42 K N 0.360 120.762 120.400 0.002 0.000 2.221 42 K HA 0.816 5.061 4.320 -0.125 0.000 0.243 42 K C 0.509 177.103 176.600 -0.011 0.000 0.968 42 K CA -0.089 56.197 56.287 -0.001 0.000 0.846 42 K CB 1.587 34.090 32.500 0.006 0.000 1.141 42 K HN 0.652 nan 8.250 nan 0.000 0.434 43 A N 2.470 125.282 122.820 -0.014 0.000 2.407 43 A HA 0.393 4.638 4.320 -0.125 0.000 0.248 43 A C -2.057 175.522 177.584 -0.009 0.000 1.082 43 A CA -0.841 51.181 52.037 -0.025 0.000 0.785 43 A CB -0.656 18.332 19.000 -0.020 0.000 1.020 43 A HN 0.359 nan 8.150 nan 0.000 0.489 44 P HA 0.291 nan 4.420 nan 0.000 0.271 44 P C -0.738 176.623 177.300 0.103 0.000 1.233 44 P CA -0.024 63.100 63.100 0.040 0.000 0.789 44 P CB 0.387 32.068 31.700 -0.032 0.000 0.951 45 K N 1.039 121.541 120.400 0.170 0.000 2.468 45 K HA 0.539 4.784 4.320 -0.125 0.000 0.252 45 K C -1.277 175.433 176.600 0.184 0.000 0.932 45 K CA -1.112 55.267 56.287 0.153 0.000 0.794 45 K CB 1.153 33.682 32.500 0.049 0.000 1.241 45 K HN 0.172 nan 8.250 nan 0.000 0.428 46 L N 4.764 126.064 121.223 0.129 0.000 2.410 46 L HA 0.191 4.456 4.340 -0.125 0.000 0.273 46 L C -0.251 176.532 176.870 -0.145 0.000 1.152 46 L CA 0.260 55.007 54.840 -0.156 0.000 0.855 46 L CB 0.332 42.350 42.059 -0.068 0.000 1.129 46 L HN 0.970 nan 8.230 nan 0.000 0.463 47 L N 5.074 126.176 121.223 -0.202 0.000 2.433 47 L HA 0.334 4.599 4.340 -0.125 0.000 0.200 47 L C -0.024 176.814 176.870 -0.053 0.000 1.059 47 L CA 0.020 54.762 54.840 -0.163 0.000 0.835 47 L CB 0.138 42.059 42.059 -0.229 0.000 1.076 47 L HN 0.438 nan 8.230 nan 0.000 0.481 48 I N -0.371 120.203 120.570 0.007 0.000 2.619 48 I HA 0.296 4.391 4.170 -0.125 0.000 0.292 48 I C -1.215 174.964 176.117 0.102 0.000 1.100 48 I CA -0.604 60.733 61.300 0.061 0.000 1.043 48 I CB 2.037 40.147 38.000 0.182 0.000 1.239 48 I HN 0.021 nan 8.210 nan 0.000 0.420 49 Y N 2.247 122.557 120.300 0.018 0.000 2.605 49 Y HA 0.787 5.262 4.550 -0.125 0.000 0.343 49 Y C 0.586 176.517 175.900 0.052 0.000 1.036 49 Y CA -1.355 56.748 58.100 0.005 0.000 1.065 49 Y CB 1.204 39.655 38.460 -0.014 0.000 1.288 49 Y HN 0.759 nan 8.280 nan 0.000 0.481 50 A N 0.861 123.806 122.820 0.209 0.000 2.745 50 A HA 0.049 4.295 4.320 -0.125 0.000 0.296 50 A C 1.572 179.180 177.584 0.041 0.000 1.500 50 A CA 2.229 54.351 52.037 0.142 0.000 0.766 50 A CB -2.207 16.914 19.000 0.201 0.000 1.030 50 A HN 2.800 nan 8.150 nan 0.000 0.489 51 A N -2.869 119.995 122.820 0.074 0.000 2.070 51 A HA -0.213 4.033 4.320 -0.125 0.000 0.231 51 A C 2.194 179.878 177.584 0.165 0.000 0.501 51 A CA 2.713 54.865 52.037 0.193 0.000 1.119 51 A CB -2.212 16.965 19.000 0.296 0.000 1.430 51 A HN 2.544 nan 8.150 nan 0.000 0.706 52 S N -1.829 113.887 115.700 0.027 0.000 2.817 52 S HA 0.553 4.948 4.470 -0.125 0.000 0.262 52 S C 0.187 174.709 174.600 -0.129 0.000 1.051 52 S CA 0.933 59.124 58.200 -0.015 0.000 1.185 52 S CB 0.207 63.407 63.200 -0.002 0.000 1.152 52 S HN 1.062 nan 8.310 nan 0.000 0.653 53 S N 2.580 118.092 115.700 -0.313 0.000 2.489 53 S HA 0.550 4.945 4.470 -0.125 0.000 0.277 53 S C -0.523 173.775 174.600 -0.502 0.000 1.230 53 S CA -0.503 57.377 58.200 -0.533 0.000 1.053 53 S CB 1.009 63.579 63.200 -1.050 0.000 0.955 53 S HN 0.516 nan 8.310 nan 0.000 0.488 54 L N 4.137 125.226 121.223 -0.224 0.000 2.319 54 L HA 0.370 4.635 4.340 -0.125 0.000 0.280 54 L C 0.148 177.044 176.870 0.043 0.000 1.099 54 L CA -0.171 54.628 54.840 -0.069 0.000 0.828 54 L CB 0.913 42.967 42.059 -0.008 0.000 1.150 54 L HN 0.616 nan 8.230 nan 0.000 0.442 55 Q N 3.244 123.115 119.800 0.119 0.000 2.337 55 Q HA 0.156 4.422 4.340 -0.125 0.000 0.270 55 Q C 0.040 176.103 176.000 0.105 0.000 1.002 55 Q CA 0.550 56.472 55.803 0.198 0.000 0.888 55 Q CB 0.813 29.630 28.738 0.131 0.000 1.222 55 Q HN 0.762 nan 8.270 nan 0.000 0.400 56 S N 3.174 118.937 115.700 0.105 0.000 2.593 56 S HA 0.279 4.674 4.470 -0.125 0.000 0.300 56 S C 1.061 175.687 174.600 0.043 0.000 1.267 56 S CA 1.175 59.414 58.200 0.065 0.000 1.065 56 S CB -0.605 62.626 63.200 0.052 0.000 0.807 56 S HN 1.334 nan 8.310 nan 0.000 0.499 57 G N 2.853 111.676 108.800 0.039 0.000 2.225 57 G HA2 -0.237 3.648 3.960 -0.125 0.000 0.254 57 G HA3 -0.237 3.648 3.960 -0.125 0.000 0.254 57 G C 0.134 175.054 174.900 0.033 0.000 0.988 57 G CA 0.079 45.199 45.100 0.032 0.000 0.625 57 G HN 1.110 nan 8.290 nan 0.000 0.527 58 V N 2.761 122.693 119.914 0.030 0.000 2.583 58 V HA 0.447 4.492 4.120 -0.125 0.000 0.287 58 V C -1.328 174.823 176.094 0.096 0.000 1.051 58 V CA -1.284 61.030 62.300 0.024 0.000 1.010 58 V CB 1.234 33.033 31.823 -0.040 0.000 0.988 58 V HN 0.159 nan 8.190 nan 0.000 0.478 59 P HA 0.075 nan 4.420 nan 0.000 0.268 59 P C 0.717 178.139 177.300 0.204 0.000 1.205 59 P CA -0.011 63.202 63.100 0.188 0.000 0.771 59 P CB 0.506 32.346 31.700 0.233 0.000 0.858 60 S N 2.667 118.424 115.700 0.095 0.000 2.603 60 S HA -0.122 4.273 4.470 -0.125 0.000 0.229 60 S C 1.399 176.005 174.600 0.010 0.000 0.972 60 S CA 0.105 58.339 58.200 0.058 0.000 0.935 60 S CB -0.700 62.513 63.200 0.022 0.000 0.769 60 S HN 0.532 nan 8.310 nan 0.000 0.536 61 R N -0.110 120.366 120.500 -0.039 0.000 2.237 61 R HA 0.127 4.392 4.340 -0.125 0.000 0.219 61 R C -0.421 175.689 176.300 -0.316 0.000 1.080 61 R CA 0.337 56.318 56.100 -0.199 0.000 0.995 61 R CB -0.610 29.513 30.300 -0.295 0.000 0.875 61 R HN 0.404 nan 8.270 nan 0.000 0.462 62 F N 2.263 122.159 119.950 -0.090 0.000 2.420 62 F HA 0.252 4.704 4.527 -0.125 0.000 0.352 62 F C 0.491 176.220 175.800 -0.118 0.000 1.108 62 F CA -0.271 57.655 58.000 -0.123 0.000 1.162 62 F CB 1.434 40.381 39.000 -0.090 0.000 1.118 62 F HN 0.078 nan 8.300 nan 0.000 0.510 63 S N 1.588 117.284 115.700 -0.007 0.000 2.569 63 S HA 0.935 5.330 4.470 -0.125 0.000 0.280 63 S C -0.623 173.930 174.600 -0.080 0.000 1.111 63 S CA -0.849 57.330 58.200 -0.035 0.000 0.887 63 S CB 1.841 65.007 63.200 -0.057 0.000 1.095 63 S HN 0.886 nan 8.310 nan 0.000 0.476 64 G N 0.367 109.150 108.800 -0.029 0.000 2.519 64 G HA2 0.740 4.625 3.960 -0.125 0.000 0.307 64 G HA3 0.740 4.625 3.960 -0.125 0.000 0.307 64 G C -0.732 174.212 174.900 0.073 0.000 1.266 64 G CA -0.521 44.593 45.100 0.024 0.000 0.970 64 G HN 1.514 nan 8.290 nan 0.000 0.481 65 S N -0.787 114.990 115.700 0.128 0.000 2.671 65 S HA 0.965 5.360 4.470 -0.125 0.000 0.277 65 S C -0.042 174.640 174.600 0.137 0.000 1.165 65 S CA -0.046 58.211 58.200 0.096 0.000 0.822 65 S CB 1.726 64.938 63.200 0.020 0.000 1.150 65 S HN 2.644 nan 8.310 nan 0.000 0.479 66 G N -0.035 108.756 108.800 -0.015 0.000 2.497 66 G HA2 0.454 4.339 3.960 -0.125 0.000 0.686 66 G HA3 0.454 4.339 3.960 -0.125 0.000 0.686 66 G C -0.599 174.045 174.900 -0.427 0.000 1.288 66 G CA -0.065 44.863 45.100 -0.288 0.000 0.899 66 G HN 2.327 nan 8.290 nan 0.000 0.608 67 S N -0.968 114.283 115.700 -0.749 0.000 2.587 67 S HA 0.987 5.382 4.470 -0.125 0.000 0.269 67 S C 1.033 175.325 174.600 -0.514 0.000 1.154 67 S CA 0.692 58.598 58.200 -0.490 0.000 0.824 67 S CB 1.361 64.451 63.200 -0.182 0.000 1.118 67 S HN 3.088 nan 8.310 nan 0.000 0.462 68 G N 1.520 110.244 108.800 -0.127 0.000 2.950 68 G HA2 -0.339 3.546 3.960 -0.125 0.000 0.299 68 G HA3 -0.339 3.546 3.960 -0.125 0.000 0.299 68 G C 0.892 175.847 174.900 0.093 0.000 1.310 68 G CA 1.487 46.572 45.100 -0.025 0.000 0.994 68 G HN 2.256 nan 8.290 nan 0.000 0.575 69 T N -2.321 112.225 114.554 -0.013 0.000 2.975 69 T HA 0.490 4.765 4.350 -0.125 0.000 0.261 69 T C -0.026 174.743 174.700 0.115 0.000 0.984 69 T CA 1.152 63.331 62.100 0.131 0.000 0.911 69 T CB 0.806 69.721 68.868 0.077 0.000 1.127 69 T HN 0.423 nan 8.240 nan 0.000 0.514 70 D N 0.725 121.003 120.400 -0.204 0.000 2.492 70 D HA 0.666 5.231 4.640 -0.125 0.000 0.248 70 D C -1.369 174.703 176.300 -0.380 0.000 1.101 70 D CA -0.299 53.628 54.000 -0.121 0.000 0.840 70 D CB 1.240 41.991 40.800 -0.081 0.000 1.209 70 D HN 0.196 nan 8.370 nan 0.000 0.524 71 F N 0.219 120.242 119.950 0.123 0.000 2.603 71 F HA 0.651 5.103 4.527 -0.125 0.000 0.317 71 F C 0.353 176.327 175.800 0.289 0.000 1.066 71 F CA -0.820 57.299 58.000 0.198 0.000 0.941 71 F CB 2.292 41.428 39.000 0.226 0.000 1.291 71 F HN 0.087 nan 8.300 nan 0.000 0.472 72 T N 0.179 115.001 114.554 0.447 0.000 2.912 72 T HA 0.692 4.967 4.350 -0.125 0.000 0.299 72 T C -1.697 172.983 174.700 -0.033 0.000 1.052 72 T CA -0.731 61.501 62.100 0.219 0.000 0.996 72 T CB 1.740 70.643 68.868 0.058 0.000 1.070 72 T HN 0.602 nan 8.240 nan 0.000 0.465 73 L N 2.243 123.139 121.223 -0.545 0.000 2.296 73 L HA 0.754 5.019 4.340 -0.125 0.000 0.286 73 L C -0.518 176.049 176.870 -0.505 0.000 1.023 73 L CA 0.113 54.412 54.840 -0.903 0.000 0.812 73 L CB 1.774 42.733 42.059 -1.833 0.000 1.223 73 L HN 0.947 nan 8.230 nan 0.000 0.421 74 T N 6.482 120.826 114.554 -0.350 0.000 2.807 74 T HA 0.587 4.862 4.350 -0.125 0.000 0.279 74 T C -0.213 174.296 174.700 -0.318 0.000 0.993 74 T CA -0.132 61.801 62.100 -0.279 0.000 0.970 74 T CB 0.887 69.642 68.868 -0.188 0.000 0.950 74 T HN 0.434 nan 8.240 nan 0.000 0.441 75 I N 2.746 123.090 120.570 -0.377 0.000 2.354 75 I HA 0.296 4.391 4.170 -0.125 0.000 0.286 75 I C 0.374 176.265 176.117 -0.377 0.000 1.007 75 I CA -0.581 60.409 61.300 -0.517 0.000 1.167 75 I CB 1.297 38.918 38.000 -0.632 0.000 1.320 75 I HN 0.500 nan 8.210 nan 0.000 0.458 76 S N 3.469 118.969 115.700 -0.333 0.000 2.565 76 S HA 0.141 4.536 4.470 -0.125 0.000 0.274 76 S C 0.575 175.031 174.600 -0.239 0.000 1.309 76 S CA -0.318 57.742 58.200 -0.233 0.000 1.043 76 S CB 1.263 64.359 63.200 -0.173 0.000 0.939 76 S HN 0.781 nan 8.310 nan 0.000 0.504 77 S N 1.709 117.302 115.700 -0.178 0.000 3.436 77 S HA -0.191 4.204 4.470 -0.125 0.000 0.393 77 S C -0.016 174.467 174.600 -0.196 0.000 0.914 77 S CA -0.313 57.796 58.200 -0.152 0.000 1.317 77 S CB -1.391 61.736 63.200 -0.122 0.000 0.920 77 S HN 0.651 nan 8.310 nan 0.000 0.564 78 L N 3.442 124.531 121.223 -0.222 0.000 2.615 78 L HA 0.169 4.434 4.340 -0.125 0.000 0.284 78 L C 0.630 177.365 176.870 -0.225 0.000 1.237 78 L CA 1.333 56.001 54.840 -0.286 0.000 0.905 78 L CB 0.521 42.396 42.059 -0.307 0.000 1.149 78 L HN 0.569 nan 8.230 nan 0.000 0.499 79 Q N 5.883 125.541 119.800 -0.236 0.000 2.248 79 Q HA 0.378 4.643 4.340 -0.125 0.000 0.263 79 Q C -1.790 174.142 176.000 -0.112 0.000 1.007 79 Q CA -1.995 53.735 55.803 -0.121 0.000 0.877 79 Q CB 1.022 29.720 28.738 -0.067 0.000 1.315 79 Q HN 0.377 nan 8.270 nan 0.000 0.454 80 P HA -0.192 nan 4.420 nan 0.000 0.217 80 P C 0.811 178.236 177.300 0.208 0.000 1.148 80 P CA 1.393 64.632 63.100 0.232 0.000 0.828 80 P CB 0.322 32.126 31.700 0.173 0.000 0.783 81 E N -0.934 119.326 120.200 0.101 0.000 2.511 81 E HA -0.110 4.165 4.350 -0.125 0.000 0.196 81 E C 0.350 177.017 176.600 0.111 0.000 1.066 81 E CA 0.826 57.294 56.400 0.112 0.000 0.871 81 E CB -0.667 29.090 29.700 0.094 0.000 0.863 81 E HN 0.271 nan 8.360 nan 0.000 0.520 82 D N 0.376 120.780 120.400 0.007 0.000 2.350 82 D HA 0.068 4.633 4.640 -0.125 0.000 0.213 82 D C -0.305 176.004 176.300 0.016 0.000 1.031 82 D CA 0.005 54.033 54.000 0.047 0.000 0.861 82 D CB -0.198 40.537 40.800 -0.108 0.000 0.926 82 D HN 0.102 nan 8.370 nan 0.000 0.520 83 F N 1.472 121.517 119.950 0.158 0.000 2.502 83 F HA 0.409 4.862 4.527 -0.124 0.000 0.371 83 F C 0.983 176.848 175.800 0.109 0.000 1.083 83 F CA -0.188 57.897 58.000 0.140 0.000 1.174 83 F CB 0.400 39.449 39.000 0.082 0.000 1.096 83 F HN -0.147 nan 8.300 nan 0.000 0.545 84 A N 1.794 124.766 122.820 0.253 0.000 2.410 84 A HA 0.668 4.913 4.320 -0.125 0.000 0.300 84 A C -0.962 176.599 177.584 -0.038 0.000 1.077 84 A CA -0.930 51.126 52.037 0.032 0.000 0.610 84 A CB 0.480 19.385 19.000 -0.158 0.000 1.371 84 A HN 0.375 nan 8.150 nan 0.000 0.510 85 T N 0.753 115.199 114.554 -0.181 0.000 2.867 85 T HA 0.656 4.931 4.350 -0.125 0.000 0.282 85 T C -1.442 172.990 174.700 -0.447 0.000 1.000 85 T CA 0.304 62.287 62.100 -0.195 0.000 1.042 85 T CB 0.421 69.202 68.868 -0.145 0.000 0.973 85 T HN 0.362 nan 8.240 nan 0.000 0.465 86 Y N 1.345 121.576 120.300 -0.114 0.000 2.364 86 Y HA 0.553 5.028 4.550 -0.125 0.000 0.340 86 Y C -0.716 175.164 175.900 -0.032 0.000 0.975 86 Y CA -0.998 57.137 58.100 0.059 0.000 1.089 86 Y CB 1.350 39.907 38.460 0.162 0.000 1.192 86 Y HN 0.578 nan 8.280 nan 0.000 0.454 87 Y N 1.688 122.281 120.300 0.488 0.000 2.409 87 Y HA 0.531 5.005 4.550 -0.125 0.000 0.343 87 Y C 0.122 176.249 175.900 0.378 0.000 0.973 87 Y CA -1.408 56.926 58.100 0.390 0.000 1.064 87 Y CB 1.364 39.985 38.460 0.269 0.000 1.207 87 Y HN 0.764 nan 8.280 nan 0.000 0.452 88 c N 1.941 120.638 118.600 0.162 0.000 2.382 88 c HA 0.790 5.285 4.570 -0.125 0.000 0.363 88 c C -0.507 173.544 174.090 -0.065 0.000 1.213 88 c CA -0.582 55.501 56.329 -0.411 0.000 2.363 88 c CB 1.336 43.204 42.510 -1.069 0.000 2.397 88 c HN 0.868 nan 8.230 nan 0.000 0.573 89 Q N 1.624 121.291 119.800 -0.221 0.000 2.268 89 Q HA 0.377 4.642 4.340 -0.125 0.000 0.266 89 Q C -1.508 174.310 176.000 -0.303 0.000 1.006 89 Q CA -0.004 55.624 55.803 -0.291 0.000 0.824 89 Q CB 2.169 30.691 28.738 -0.361 0.000 1.306 89 Q HN 0.997 nan 8.270 nan 0.000 0.424 90 Q N 1.146 120.787 119.800 -0.265 0.000 2.235 90 Q HA 0.682 4.947 4.340 -0.125 0.000 0.250 90 Q C 0.131 176.093 176.000 -0.063 0.000 0.909 90 Q CA -0.173 55.527 55.803 -0.172 0.000 0.910 90 Q CB 1.471 30.136 28.738 -0.123 0.000 1.223 90 Q HN 0.673 nan 8.270 nan 0.000 0.432 91 G N 1.841 110.647 108.800 0.011 0.000 4.250 91 G HA2 0.005 3.890 3.960 -0.125 0.000 0.295 91 G HA3 0.005 3.890 3.960 -0.125 0.000 0.295 91 G C 0.324 175.281 174.900 0.096 0.000 1.081 91 G CA -0.304 44.862 45.100 0.111 0.000 0.854 91 G HN 0.658 nan 8.290 nan 0.000 0.524 92 N N 1.123 119.890 118.700 0.112 0.000 2.166 92 N HA -0.075 4.591 4.740 -0.125 0.000 0.186 92 N C 1.542 177.057 175.510 0.008 0.000 1.019 92 N CA 1.757 54.871 53.050 0.107 0.000 0.856 92 N CB 0.178 38.764 38.487 0.166 0.000 0.993 92 N HN 0.408 nan 8.380 nan 0.000 0.426 93 T N -3.324 111.235 114.554 0.009 0.000 2.905 93 T HA 0.339 4.614 4.350 -0.125 0.000 0.283 93 T C 0.820 175.446 174.700 -0.123 0.000 1.031 93 T CA -0.741 61.326 62.100 -0.055 0.000 1.002 93 T CB 0.688 69.513 68.868 -0.072 0.000 1.200 93 T HN -0.135 nan 8.240 nan 0.000 0.560 94 L N 1.199 122.282 121.223 -0.233 0.000 2.478 94 L HA 0.221 4.486 4.340 -0.125 0.000 0.223 94 L C 1.560 177.922 176.870 -0.847 0.000 1.140 94 L CA 0.896 55.439 54.840 -0.495 0.000 0.842 94 L CB -0.655 41.234 42.059 -0.282 0.000 0.953 94 L HN 0.848 nan 8.230 nan 0.000 0.452 95 S N -0.813 114.591 115.700 -0.493 0.000 3.940 95 S HA 0.264 4.659 4.470 -0.125 0.000 0.210 95 S C -0.172 174.251 174.600 -0.294 0.000 1.419 95 S CA -0.724 57.248 58.200 -0.379 0.000 0.912 95 S CB -1.181 61.906 63.200 -0.188 0.000 1.489 95 S HN 0.180 nan 8.310 nan 0.000 0.469 96 Y N 2.021 122.250 120.300 -0.119 0.000 2.578 96 Y HA 0.319 4.794 4.550 -0.125 0.000 0.339 96 Y C 1.466 177.233 175.900 -0.223 0.000 1.231 96 Y CA -0.266 57.713 58.100 -0.202 0.000 1.461 96 Y CB 0.293 38.588 38.460 -0.274 0.000 1.323 96 Y HN 0.495 nan 8.280 nan 0.000 0.590 97 T N -0.361 114.117 114.554 -0.127 0.000 2.909 97 T HA 0.668 4.943 4.350 -0.125 0.000 0.299 97 T C -1.090 173.450 174.700 -0.267 0.000 1.073 97 T CA -1.032 60.992 62.100 -0.126 0.000 0.999 97 T CB 1.146 69.996 68.868 -0.030 0.000 1.098 97 T HN 0.342 nan 8.240 nan 0.000 0.477 98 F N 0.654 120.600 119.950 -0.006 0.000 2.470 98 F HA 0.689 5.142 4.527 -0.124 0.000 0.329 98 F C 1.368 177.193 175.800 0.041 0.000 1.072 98 F CA -0.504 57.494 58.000 -0.003 0.000 0.989 98 F CB 1.507 40.479 39.000 -0.047 0.000 1.193 98 F HN 1.008 nan 8.300 nan 0.000 0.481 99 G N 0.620 109.583 108.800 0.273 0.000 2.651 99 G HA2 0.195 4.080 3.960 -0.125 0.000 0.260 99 G HA3 0.195 4.080 3.960 -0.125 0.000 0.260 99 G C 0.439 175.536 174.900 0.329 0.000 1.216 99 G CA -0.443 44.794 45.100 0.227 0.000 0.913 99 G HN 0.661 nan 8.290 nan 0.000 0.535 100 Q N -0.156 119.788 119.800 0.240 0.000 2.451 100 Q HA 0.260 4.526 4.340 -0.125 0.000 0.206 100 Q C 0.756 176.897 176.000 0.235 0.000 0.947 100 Q CA 0.904 56.851 55.803 0.239 0.000 0.937 100 Q CB -0.189 28.640 28.738 0.151 0.000 1.025 100 Q HN 1.837 nan 8.270 nan 0.000 0.511 101 G N 0.227 109.097 108.800 0.117 0.000 2.697 101 G HA2 -0.106 3.779 3.960 -0.125 0.000 0.686 101 G HA3 -0.106 3.779 3.960 -0.125 0.000 0.686 101 G C -0.996 173.855 174.900 -0.082 0.000 1.179 101 G CA -0.318 44.607 45.100 -0.292 0.000 0.765 101 G HN 0.178 nan 8.290 nan 0.000 0.649 102 T N 1.884 116.401 114.554 -0.061 0.000 2.840 102 T HA 0.531 4.806 4.350 -0.125 0.000 0.287 102 T C 0.113 174.869 174.700 0.093 0.000 0.991 102 T CA -0.610 61.530 62.100 0.067 0.000 0.964 102 T CB 1.674 70.629 68.868 0.144 0.000 0.954 102 T HN 0.697 nan 8.240 nan 0.000 0.438 103 K N 3.116 123.571 120.400 0.092 0.000 2.248 103 K HA 0.524 4.769 4.320 -0.125 0.000 0.281 103 K C -0.784 175.931 176.600 0.192 0.000 1.054 103 K CA -0.534 55.831 56.287 0.129 0.000 0.903 103 K CB 0.653 33.216 32.500 0.104 0.000 1.077 103 K HN 0.328 nan 8.250 nan 0.000 0.474 104 V N 5.161 125.237 119.914 0.270 0.000 2.348 104 V HA 0.193 4.238 4.120 -0.125 0.000 0.270 104 V C -0.235 176.108 176.094 0.416 0.000 1.037 104 V CA -0.482 62.002 62.300 0.306 0.000 0.872 104 V CB 0.906 32.911 31.823 0.303 0.000 1.002 104 V HN 0.846 nan 8.190 nan 0.000 0.464 105 E N 3.875 124.289 120.200 0.356 0.000 2.243 105 E HA 0.602 4.877 4.350 -0.125 0.000 0.260 105 E C -0.857 175.851 176.600 0.180 0.000 0.985 105 E CA -0.991 55.571 56.400 0.269 0.000 0.858 105 E CB 2.299 32.145 29.700 0.243 0.000 1.210 105 E HN 0.519 nan 8.360 nan 0.000 0.411 106 I N 1.764 122.208 120.570 -0.209 0.000 2.352 106 I HA 0.134 4.229 4.170 -0.125 0.000 0.290 106 I C 0.346 176.384 176.117 -0.131 0.000 1.036 106 I CA -0.250 60.792 61.300 -0.431 0.000 1.336 106 I CB 0.472 38.024 38.000 -0.747 0.000 1.407 106 I HN 0.220 nan 8.210 nan 0.000 0.497 107 K N 7.707 128.087 120.400 -0.034 0.000 2.298 107 K HA 0.459 4.704 4.320 -0.125 0.000 0.280 107 K C -0.269 176.167 176.600 -0.274 0.000 1.032 107 K CA -0.312 55.949 56.287 -0.043 0.000 0.958 107 K CB 0.769 33.305 32.500 0.060 0.000 0.978 107 K HN 0.760 nan 8.250 nan 0.000 0.472 108 R N 0.064 120.232 120.500 -0.553 0.000 2.781 108 R HA 0.308 4.573 4.340 -0.125 0.000 0.268 108 R C -0.987 175.110 176.300 -0.339 0.000 1.047 108 R CA -1.008 54.805 56.100 -0.479 0.000 0.925 108 R CB 0.242 30.194 30.300 -0.579 0.000 1.246 108 R HN 0.582 nan 8.270 nan 0.000 0.456 109 T N -0.925 113.531 114.554 -0.163 0.000 2.860 109 T HA 0.296 4.571 4.350 -0.125 0.000 0.299 109 T C 0.640 175.419 174.700 0.131 0.000 1.045 109 T CA -0.793 61.309 62.100 0.003 0.000 1.071 109 T CB 0.916 69.789 68.868 0.009 0.000 0.985 109 T HN 0.324 nan 8.240 nan 0.000 0.537 110 V N 1.682 121.726 119.914 0.216 0.000 2.694 110 V HA 0.424 4.469 4.120 -0.125 0.000 0.306 110 V C 0.737 176.984 176.094 0.255 0.000 1.054 110 V CA 0.281 62.763 62.300 0.305 0.000 1.161 110 V CB -0.119 31.828 31.823 0.206 0.000 0.916 110 V HN 1.258 nan 8.190 nan 0.000 0.490 111 A N 4.515 127.539 122.820 0.339 0.000 2.375 111 A HA 0.812 5.057 4.320 -0.125 0.000 0.295 111 A C -0.081 177.643 177.584 0.233 0.000 1.066 111 A CA -0.171 52.007 52.037 0.235 0.000 0.722 111 A CB 1.258 20.372 19.000 0.189 0.000 1.206 111 A HN 1.345 nan 8.150 nan 0.000 0.435 112 A N 4.278 127.188 122.820 0.151 0.000 2.425 112 A HA 0.685 4.930 4.320 -0.125 0.000 0.249 112 A C -2.168 175.412 177.584 -0.007 0.000 1.084 112 A CA -1.144 50.930 52.037 0.062 0.000 0.781 112 A CB -0.341 18.698 19.000 0.064 0.000 1.019 112 A HN 0.600 nan 8.150 nan 0.000 0.490 113 P HA 0.181 nan 4.420 nan 0.000 0.275 113 P C -0.446 176.827 177.300 -0.043 0.000 1.228 113 P CA -0.152 62.928 63.100 -0.032 0.000 0.786 113 P CB 0.855 32.411 31.700 -0.239 0.000 0.927 114 S N 0.710 116.421 115.700 0.019 0.000 2.537 114 S HA 0.341 4.736 4.470 -0.125 0.000 0.275 114 S C 0.129 174.612 174.600 -0.195 0.000 1.272 114 S CA -0.518 57.621 58.200 -0.101 0.000 1.050 114 S CB 0.449 63.675 63.200 0.043 0.000 0.961 114 S HN 0.203 nan 8.310 nan 0.000 0.496 115 V N 4.216 123.846 119.914 -0.474 0.000 2.555 115 V HA 0.628 4.673 4.120 -0.125 0.000 0.302 115 V C -0.975 174.690 176.094 -0.715 0.000 1.038 115 V CA -0.621 61.449 62.300 -0.383 0.000 0.887 115 V CB 0.995 32.655 31.823 -0.272 0.000 0.991 115 V HN 0.775 nan 8.190 nan 0.000 0.434 116 F N 3.813 123.674 119.950 -0.149 0.000 2.578 116 F HA 0.663 5.113 4.527 -0.127 0.000 0.311 116 F C -0.277 175.280 175.800 -0.405 0.000 1.094 116 F CA -0.575 57.243 58.000 -0.304 0.000 0.923 116 F CB 1.995 40.750 39.000 -0.407 0.000 1.230 116 F HN 0.318 nan 8.300 nan 0.000 0.450 117 I N 2.539 122.962 120.570 -0.245 0.000 2.530 117 I HA 0.590 4.685 4.170 -0.125 0.000 0.297 117 I C -1.707 174.237 176.117 -0.288 0.000 1.011 117 I CA -0.722 60.508 61.300 -0.117 0.000 1.107 117 I CB 1.378 39.479 38.000 0.169 0.000 1.285 117 I HN 0.432 nan 8.210 nan 0.000 0.436 118 F N 7.675 127.776 119.950 0.252 0.000 2.493 118 F HA 0.554 5.002 4.527 -0.131 0.000 0.329 118 F C -2.165 173.640 175.800 0.009 0.000 1.126 118 F CA -2.271 55.781 58.000 0.086 0.000 0.937 118 F CB 1.301 40.341 39.000 0.067 0.000 1.146 118 F HN 0.249 nan 8.300 nan 0.000 0.442 119 P HA 0.225 nan 4.420 nan 0.000 0.274 119 P C -2.664 174.537 177.300 -0.165 0.000 1.256 119 P CA -1.497 61.358 63.100 -0.408 0.000 0.795 119 P CB 0.189 31.369 31.700 -0.866 0.000 1.038 120 P HA 0.040 nan 4.420 nan 0.000 0.272 120 P C 0.087 177.275 177.300 -0.186 0.000 1.223 120 P CA 0.077 63.026 63.100 -0.252 0.000 0.784 120 P CB 0.241 31.648 31.700 -0.490 0.000 0.923 121 S N 0.602 116.218 115.700 -0.140 0.000 2.603 121 S HA 0.123 4.518 4.470 -0.125 0.000 0.268 121 S C 0.845 175.391 174.600 -0.089 0.000 1.317 121 S CA -0.437 57.703 58.200 -0.100 0.000 1.012 121 S CB 0.431 63.580 63.200 -0.085 0.000 0.926 121 S HN 0.350 nan 8.310 nan 0.000 0.539 122 D N 1.259 121.624 120.400 -0.058 0.000 2.144 122 D HA -0.129 4.436 4.640 -0.125 0.000 0.199 122 D C 2.086 178.363 176.300 -0.039 0.000 0.984 122 D CA 1.453 55.430 54.000 -0.037 0.000 0.834 122 D CB -0.168 40.620 40.800 -0.019 0.000 0.955 122 D HN 0.880 nan 8.370 nan 0.000 0.465 123 E N 1.138 121.313 120.200 -0.043 0.000 2.106 123 E HA -0.229 4.046 4.350 -0.125 0.000 0.192 123 E C 1.981 178.554 176.600 -0.046 0.000 0.984 123 E CA 0.764 57.141 56.400 -0.039 0.000 0.806 123 E CB -0.554 29.123 29.700 -0.038 0.000 0.750 123 E HN 0.365 nan 8.360 nan 0.000 0.458 124 Q N 0.818 120.580 119.800 -0.063 0.000 2.079 124 Q HA -0.073 4.192 4.340 -0.125 0.000 0.200 124 Q C 2.565 178.523 176.000 -0.070 0.000 0.974 124 Q CA 0.902 56.662 55.803 -0.071 0.000 0.840 124 Q CB -0.025 28.656 28.738 -0.095 0.000 0.898 124 Q HN 0.323 nan 8.270 nan 0.000 0.430 125 L N 0.753 121.929 121.223 -0.079 0.000 2.079 125 L HA -0.215 4.050 4.340 -0.125 0.000 0.210 125 L C 2.536 179.392 176.870 -0.025 0.000 1.081 125 L CA 1.246 56.050 54.840 -0.060 0.000 0.752 125 L CB -0.416 41.617 42.059 -0.044 0.000 0.896 125 L HN 0.155 nan 8.230 nan 0.000 0.433 126 K N 0.642 121.029 120.400 -0.022 0.000 2.160 126 K HA -0.180 4.065 4.320 -0.125 0.000 0.206 126 K C 2.074 178.666 176.600 -0.012 0.000 1.047 126 K CA 1.782 58.062 56.287 -0.012 0.000 0.930 126 K CB -0.263 32.230 32.500 -0.013 0.000 0.720 126 K HN 0.373 nan 8.250 nan 0.000 0.450 127 S N -2.000 113.688 115.700 -0.020 0.000 2.593 127 S HA 0.199 4.594 4.470 -0.125 0.000 0.217 127 S C 1.284 175.874 174.600 -0.016 0.000 0.966 127 S CA 0.352 58.541 58.200 -0.019 0.000 0.914 127 S CB 0.179 63.365 63.200 -0.024 0.000 0.776 127 S HN 0.506 nan 8.310 nan 0.000 0.523 128 G N -0.296 108.495 108.800 -0.015 0.000 2.179 128 G HA2 -0.153 3.732 3.960 -0.125 0.000 0.220 128 G HA3 -0.153 3.732 3.960 -0.125 0.000 0.220 128 G C 0.080 174.972 174.900 -0.012 0.000 0.990 128 G CA 0.020 45.116 45.100 -0.006 0.000 0.646 128 G HN 0.669 nan 8.290 nan 0.000 0.517 129 T N 0.155 114.688 114.554 -0.035 0.000 2.893 129 T HA 0.780 5.055 4.350 -0.125 0.000 0.291 129 T C -0.337 174.297 174.700 -0.110 0.000 1.028 129 T CA 0.326 62.395 62.100 -0.052 0.000 0.995 129 T CB 2.070 70.909 68.868 -0.048 0.000 1.051 129 T HN 1.476 nan 8.240 nan 0.000 0.470 130 A N 1.808 124.540 122.820 -0.146 0.000 2.340 130 A HA 0.705 4.950 4.320 -0.125 0.000 0.297 130 A C -0.234 177.210 177.584 -0.233 0.000 1.195 130 A CA -0.662 51.194 52.037 -0.302 0.000 0.769 130 A CB 0.833 19.516 19.000 -0.528 0.000 1.163 130 A HN 0.635 nan 8.150 nan 0.000 0.472 131 S N 1.276 116.851 115.700 -0.209 0.000 2.429 131 S HA 0.541 4.936 4.470 -0.125 0.000 0.302 131 S C -0.136 174.381 174.600 -0.138 0.000 1.115 131 S CA -0.457 57.652 58.200 -0.152 0.000 1.095 131 S CB 1.221 64.365 63.200 -0.094 0.000 0.987 131 S HN 0.589 nan 8.310 nan 0.000 0.474 132 V N 4.017 123.844 119.914 -0.144 0.000 2.435 132 V HA 0.544 4.589 4.120 -0.125 0.000 0.290 132 V C -0.202 175.972 176.094 0.134 0.000 1.030 132 V CA -0.682 61.618 62.300 0.000 0.000 0.881 132 V CB 1.522 33.313 31.823 -0.053 0.000 0.983 132 V HN 0.626 nan 8.190 nan 0.000 0.445 133 V N 3.522 123.695 119.914 0.431 0.000 2.555 133 V HA 0.449 4.494 4.120 -0.125 0.000 0.302 133 V C -0.335 176.178 176.094 0.698 0.000 1.038 133 V CA -0.494 62.142 62.300 0.559 0.000 0.887 133 V CB 1.932 34.010 31.823 0.424 0.000 0.991 133 V HN 1.032 nan 8.190 nan 0.000 0.434 134 c N 6.650 125.615 118.600 0.607 0.000 2.345 134 c HA 0.804 5.299 4.570 -0.125 0.000 0.323 134 c C -0.599 173.641 174.090 0.250 0.000 1.276 134 c CA -0.599 55.879 56.329 0.249 0.000 1.543 134 c CB 0.446 42.845 42.510 -0.186 0.000 2.211 134 c HN 0.841 nan 8.230 nan 0.000 0.493 135 L N 6.781 128.156 121.223 0.254 0.000 2.322 135 L HA 0.786 5.051 4.340 -0.125 0.000 0.281 135 L C -1.300 175.718 176.870 0.246 0.000 1.014 135 L CA -0.130 54.896 54.840 0.311 0.000 0.815 135 L CB 1.353 43.685 42.059 0.455 0.000 1.247 135 L HN 0.574 nan 8.230 nan 0.000 0.421 136 L N 4.982 126.335 121.223 0.217 0.000 2.298 136 L HA 0.500 4.765 4.340 -0.125 0.000 0.284 136 L C -0.417 176.676 176.870 0.372 0.000 1.013 136 L CA -0.102 54.846 54.840 0.179 0.000 0.824 136 L CB 1.144 43.184 42.059 -0.032 0.000 1.221 136 L HN 0.709 nan 8.230 nan 0.000 0.418 137 N N 3.046 121.955 118.700 0.349 0.000 2.408 137 N HA 0.348 5.013 4.740 -0.125 0.000 0.280 137 N C -0.460 175.216 175.510 0.277 0.000 1.002 137 N CA -0.233 53.005 53.050 0.314 0.000 0.907 137 N CB 0.606 39.296 38.487 0.337 0.000 1.161 137 N HN 0.532 nan 8.380 nan 0.000 0.488 138 N N 2.245 121.046 118.700 0.168 0.000 2.681 138 N HA -0.208 4.457 4.740 -0.125 0.000 0.259 138 N C -1.411 174.172 175.510 0.123 0.000 1.066 138 N CA 0.670 53.761 53.050 0.068 0.000 0.717 138 N CB -1.093 37.435 38.487 0.068 0.000 0.885 138 N HN 0.443 nan 8.380 nan 0.000 0.547 139 F N -0.626 119.363 119.950 0.064 0.000 2.575 139 F HA 0.826 5.277 4.527 -0.128 0.000 0.330 139 F C -0.601 175.348 175.800 0.248 0.000 1.056 139 F CA -1.194 56.813 58.000 0.012 0.000 0.964 139 F CB 1.201 40.019 39.000 -0.304 0.000 1.258 139 F HN 0.041 nan 8.300 nan 0.000 0.484 140 Y N 2.150 122.668 120.300 0.362 0.000 2.480 140 Y HA 0.505 4.979 4.550 -0.125 0.000 0.329 140 Y C -2.964 173.237 175.900 0.501 0.000 1.127 140 Y CA -2.155 56.182 58.100 0.396 0.000 1.037 140 Y CB 2.457 41.030 38.460 0.188 0.000 1.320 140 Y HN 0.525 nan 8.280 nan 0.000 0.446 141 P HA 0.229 nan 4.420 nan 0.000 0.289 141 P C 0.041 177.282 177.300 -0.099 0.000 1.299 141 P CA -0.107 62.490 63.100 -0.838 0.000 0.766 141 P CB 1.219 32.558 31.700 -0.602 0.000 1.226 142 R N -0.586 119.699 120.500 -0.359 0.000 2.115 142 R HA -0.071 4.194 4.340 -0.125 0.000 0.230 142 R C 0.103 176.401 176.300 -0.003 0.000 1.111 142 R CA 0.909 56.734 56.100 -0.459 0.000 0.976 142 R CB -0.311 29.436 30.300 -0.922 0.000 0.870 142 R HN 0.443 nan 8.270 nan 0.000 0.445 143 E N 0.491 120.661 120.200 -0.050 0.000 2.406 143 E HA 0.174 4.449 4.350 -0.125 0.000 0.258 143 E C -1.031 175.582 176.600 0.022 0.000 1.043 143 E CA 0.481 56.859 56.400 -0.037 0.000 0.929 143 E CB 1.305 30.950 29.700 -0.091 0.000 0.969 143 E HN 0.356 nan 8.360 nan 0.000 0.462 144 A N 3.641 126.458 122.820 -0.005 0.000 2.574 144 A HA 0.594 4.839 4.320 -0.125 0.000 0.297 144 A C -1.074 176.461 177.584 -0.082 0.000 1.062 144 A CA -0.895 51.103 52.037 -0.065 0.000 0.686 144 A CB 1.481 20.317 19.000 -0.274 0.000 1.285 144 A HN 0.406 nan 8.150 nan 0.000 0.403 145 K N 1.754 122.096 120.400 -0.097 0.000 2.358 145 K HA 0.653 4.898 4.320 -0.125 0.000 0.260 145 K C -1.718 174.811 176.600 -0.119 0.000 0.956 145 K CA -0.376 55.861 56.287 -0.084 0.000 0.834 145 K CB 1.570 34.028 32.500 -0.069 0.000 1.102 145 K HN 0.459 nan 8.250 nan 0.000 0.431 146 V N 4.882 124.729 119.914 -0.112 0.000 2.409 146 V HA 0.303 4.348 4.120 -0.125 0.000 0.291 146 V C -0.733 175.263 176.094 -0.163 0.000 1.020 146 V CA -0.736 61.456 62.300 -0.180 0.000 0.848 146 V CB 1.542 33.256 31.823 -0.180 0.000 0.990 146 V HN 0.804 nan 8.190 nan 0.000 0.430 147 Q N 3.307 122.980 119.800 -0.213 0.000 2.340 147 Q HA 0.437 4.702 4.340 -0.125 0.000 0.268 147 Q C -1.535 174.353 176.000 -0.187 0.000 1.031 147 Q CA -0.495 55.236 55.803 -0.120 0.000 0.804 147 Q CB 2.757 31.453 28.738 -0.069 0.000 1.286 147 Q HN 0.712 nan 8.270 nan 0.000 0.448 148 W N 2.294 123.589 121.300 -0.009 0.000 2.417 148 W HA 0.387 4.975 4.660 -0.120 0.000 0.317 148 W C -0.000 176.492 176.519 -0.044 0.000 1.121 148 W CA -0.376 56.965 57.345 -0.008 0.000 1.208 148 W CB 1.146 30.619 29.460 0.022 0.000 1.253 148 W HN 0.214 nan 8.180 nan 0.000 0.533 149 K N 2.376 122.884 120.400 0.180 0.000 2.345 149 K HA 0.647 4.892 4.320 -0.125 0.000 0.255 149 K C -1.361 175.199 176.600 -0.065 0.000 0.934 149 K CA -1.014 55.288 56.287 0.025 0.000 0.801 149 K CB 2.480 34.958 32.500 -0.036 0.000 1.137 149 K HN 0.136 nan 8.250 nan 0.000 0.424 150 V N 2.953 122.743 119.914 -0.205 0.000 2.483 150 V HA 0.114 4.159 4.120 -0.125 0.000 0.297 150 V C -0.531 175.295 176.094 -0.446 0.000 1.027 150 V CA -0.683 61.326 62.300 -0.485 0.000 0.855 150 V CB 1.467 32.926 31.823 -0.606 0.000 0.995 150 V HN 0.867 nan 8.190 nan 0.000 0.424 151 D N 4.219 124.368 120.400 -0.417 0.000 2.708 151 D HA -0.203 4.362 4.640 -0.125 0.000 0.236 151 D C 0.855 177.056 176.300 -0.166 0.000 1.146 151 D CA 1.220 55.076 54.000 -0.240 0.000 0.662 151 D CB -0.868 39.830 40.800 -0.171 0.000 1.059 151 D HN 0.880 nan 8.370 nan 0.000 0.428 152 N N -2.963 115.643 118.700 -0.157 0.000 2.741 152 N HA -0.237 4.428 4.740 -0.125 0.000 0.251 152 N C -0.030 175.426 175.510 -0.089 0.000 1.112 152 N CA 1.325 54.312 53.050 -0.104 0.000 0.750 152 N CB -1.160 37.279 38.487 -0.079 0.000 1.119 152 N HN 0.558 nan 8.380 nan 0.000 0.561 153 A N 0.561 123.315 122.820 -0.111 0.000 2.303 153 A HA 0.598 4.843 4.320 -0.125 0.000 0.320 153 A C 0.260 177.807 177.584 -0.061 0.000 1.192 153 A CA -0.605 51.382 52.037 -0.083 0.000 0.821 153 A CB 1.211 20.154 19.000 -0.095 0.000 1.188 153 A HN 0.224 nan 8.150 nan 0.000 0.492 154 L N 2.217 123.422 121.223 -0.031 0.000 2.499 154 L HA 0.158 4.423 4.340 -0.125 0.000 0.273 154 L C 0.113 176.991 176.870 0.013 0.000 1.195 154 L CA 0.861 55.701 54.840 0.000 0.000 0.882 154 L CB 0.248 42.307 42.059 0.000 0.000 1.133 154 L HN 0.679 nan 8.230 nan 0.000 0.483 155 Q N 3.351 123.185 119.800 0.057 0.000 2.222 155 Q HA 0.609 4.874 4.340 -0.125 0.000 0.252 155 Q C -0.593 175.450 176.000 0.071 0.000 0.926 155 Q CA -0.315 55.524 55.803 0.059 0.000 0.899 155 Q CB 1.731 30.524 28.738 0.092 0.000 1.250 155 Q HN 0.796 nan 8.270 nan 0.000 0.441 156 S N -1.866 113.862 115.700 0.047 0.000 2.541 156 S HA 0.692 5.087 4.470 -0.125 0.000 0.271 156 S C 0.449 175.071 174.600 0.035 0.000 1.133 156 S CA -0.078 58.151 58.200 0.049 0.000 0.876 156 S CB 1.800 65.023 63.200 0.037 0.000 1.105 156 S HN 0.918 nan 8.310 nan 0.000 0.470 157 G N 2.211 111.034 108.800 0.039 0.000 2.199 157 G HA2 -0.286 3.599 3.960 -0.125 0.000 0.254 157 G HA3 -0.286 3.599 3.960 -0.125 0.000 0.254 157 G C 0.154 175.065 174.900 0.019 0.000 0.982 157 G CA 0.423 45.540 45.100 0.028 0.000 0.632 157 G HN 1.525 nan 8.290 nan 0.000 0.529 158 N N 0.091 118.797 118.700 0.010 0.000 2.351 158 N HA 0.402 5.067 4.740 -0.125 0.000 0.254 158 N C 0.132 175.609 175.510 -0.055 0.000 1.241 158 N CA 0.608 53.646 53.050 -0.020 0.000 0.883 158 N CB 0.292 38.761 38.487 -0.030 0.000 1.202 158 N HN 0.935 nan 8.380 nan 0.000 0.512 159 S N -1.097 114.601 115.700 -0.004 0.000 2.595 159 S HA 0.631 5.026 4.470 -0.125 0.000 0.281 159 S C -0.982 173.661 174.600 0.073 0.000 1.117 159 S CA -0.772 57.436 58.200 0.013 0.000 0.873 159 S CB 2.410 65.668 63.200 0.096 0.000 1.108 159 S HN 0.132 nan 8.310 nan 0.000 0.477 160 Q N 0.443 120.297 119.800 0.091 0.000 2.389 160 Q HA 0.550 4.815 4.340 -0.125 0.000 0.277 160 Q C -1.310 174.769 176.000 0.133 0.000 1.082 160 Q CA -0.752 55.108 55.803 0.095 0.000 0.810 160 Q CB 2.690 31.466 28.738 0.062 0.000 1.374 160 Q HN 0.897 nan 8.270 nan 0.000 0.422 161 E N -0.256 120.016 120.200 0.121 0.000 2.416 161 E HA 0.770 5.046 4.350 -0.125 0.000 0.273 161 E C -1.223 175.441 176.600 0.107 0.000 0.935 161 E CA -0.880 55.600 56.400 0.133 0.000 0.784 161 E CB 2.126 31.910 29.700 0.140 0.000 1.301 161 E HN 0.529 nan 8.360 nan 0.000 0.454 162 S N 0.085 115.854 115.700 0.115 0.000 2.607 162 S HA 0.687 5.082 4.470 -0.125 0.000 0.273 162 S C -1.179 173.494 174.600 0.122 0.000 1.148 162 S CA -0.751 57.510 58.200 0.102 0.000 0.833 162 S CB 1.659 64.909 63.200 0.083 0.000 1.130 162 S HN 0.435 nan 8.310 nan 0.000 0.470 163 V N 1.974 121.957 119.914 0.114 0.000 2.789 163 V HA 0.663 4.708 4.120 -0.125 0.000 0.311 163 V C 0.553 176.723 176.094 0.126 0.000 1.073 163 V CA -0.463 61.920 62.300 0.138 0.000 0.921 163 V CB 1.911 33.810 31.823 0.127 0.000 1.009 163 V HN 1.198 nan 8.190 nan 0.000 0.426 164 T N 0.635 115.266 114.554 0.128 0.000 2.788 164 T HA 0.417 4.692 4.350 -0.125 0.000 0.287 164 T C 0.011 174.789 174.700 0.129 0.000 1.007 164 T CA -0.635 61.521 62.100 0.094 0.000 1.005 164 T CB 0.931 69.827 68.868 0.047 0.000 1.012 164 T HN 0.575 nan 8.240 nan 0.000 0.530 165 E N 0.830 121.071 120.200 0.069 0.000 2.371 165 E HA 0.123 4.398 4.350 -0.125 0.000 0.257 165 E C 0.331 176.872 176.600 -0.099 0.000 1.134 165 E CA -0.286 56.144 56.400 0.050 0.000 0.919 165 E CB 0.386 30.102 29.700 0.028 0.000 1.025 165 E HN 0.635 nan 8.360 nan 0.000 0.438 166 Q N 0.956 120.613 119.800 -0.238 0.000 2.286 166 Q HA -0.058 4.207 4.340 -0.125 0.000 0.290 166 Q C -0.357 175.483 176.000 -0.267 0.000 1.049 166 Q CA 0.437 55.967 55.803 -0.456 0.000 0.923 166 Q CB 0.238 28.693 28.738 -0.472 0.000 1.183 166 Q HN 0.325 nan 8.270 nan 0.000 0.383 167 D N 0.432 120.673 120.400 -0.264 0.000 2.455 167 D HA -0.053 4.512 4.640 -0.125 0.000 0.241 167 D C 0.859 177.070 176.300 -0.148 0.000 1.138 167 D CA 0.394 54.295 54.000 -0.164 0.000 0.877 167 D CB 0.836 41.550 40.800 -0.143 0.000 1.187 167 D HN 0.506 nan 8.370 nan 0.000 0.451 168 S N 3.128 118.766 115.700 -0.102 0.000 2.447 168 S HA -0.172 4.223 4.470 -0.125 0.000 0.233 168 S C 1.635 176.185 174.600 -0.083 0.000 1.006 168 S CA 0.742 58.891 58.200 -0.086 0.000 0.957 168 S CB -0.068 63.101 63.200 -0.053 0.000 0.773 168 S HN 0.584 nan 8.310 nan 0.000 0.507 169 K N 1.612 121.964 120.400 -0.080 0.000 2.121 169 K HA -0.029 4.216 4.320 -0.125 0.000 0.203 169 K C 1.005 177.552 176.600 -0.088 0.000 1.041 169 K CA 1.412 57.657 56.287 -0.069 0.000 0.969 169 K CB 0.011 32.480 32.500 -0.051 0.000 0.799 169 K HN 0.504 nan 8.250 nan 0.000 0.456 170 D N -1.362 118.976 120.400 -0.104 0.000 2.433 170 D HA 0.094 4.659 4.640 -0.125 0.000 0.211 170 D C -0.220 175.975 176.300 -0.175 0.000 1.114 170 D CA 0.032 53.962 54.000 -0.116 0.000 0.837 170 D CB 0.732 41.483 40.800 -0.081 0.000 0.984 170 D HN 0.063 nan 8.370 nan 0.000 0.505 171 S N -0.782 114.789 115.700 -0.215 0.000 3.476 171 S HA -0.197 4.198 4.470 -0.125 0.000 0.309 171 S C 0.641 175.035 174.600 -0.344 0.000 1.222 171 S CA 1.116 59.135 58.200 -0.303 0.000 0.922 171 S CB -2.642 60.356 63.200 -0.337 0.000 1.023 171 S HN 0.847 nan 8.310 nan 0.000 0.591 172 T N -1.184 113.203 114.554 -0.278 0.000 2.862 172 T HA 0.694 4.969 4.350 -0.125 0.000 0.276 172 T C -0.108 174.293 174.700 -0.498 0.000 0.974 172 T CA -0.563 61.382 62.100 -0.258 0.000 0.966 172 T CB 0.746 69.542 68.868 -0.120 0.000 1.072 172 T HN 0.175 nan 8.240 nan 0.000 0.538 173 Y N -0.564 119.496 120.300 -0.399 0.000 2.496 173 Y HA 0.636 5.110 4.550 -0.126 0.000 0.331 173 Y C 0.688 176.165 175.900 -0.705 0.000 1.140 173 Y CA -0.790 56.966 58.100 -0.572 0.000 1.166 173 Y CB 2.232 40.211 38.460 -0.802 0.000 1.249 173 Y HN 0.738 nan 8.280 nan 0.000 0.479 174 S N 1.748 117.357 115.700 -0.151 0.000 2.599 174 S HA 0.724 5.120 4.470 -0.125 0.000 0.287 174 S C -1.711 173.043 174.600 0.257 0.000 1.105 174 S CA -0.810 57.444 58.200 0.089 0.000 0.899 174 S CB 1.923 65.188 63.200 0.109 0.000 1.100 174 S HN 0.573 nan 8.310 nan 0.000 0.482 175 L N 1.433 122.904 121.223 0.412 0.000 2.431 175 L HA 0.792 5.057 4.340 -0.125 0.000 0.266 175 L C -0.979 176.036 176.870 0.242 0.000 0.978 175 L CA -0.130 54.904 54.840 0.324 0.000 0.822 175 L CB 2.098 44.386 42.059 0.381 0.000 1.310 175 L HN 0.668 nan 8.230 nan 0.000 0.409 176 S N 2.352 118.172 115.700 0.200 0.000 2.502 176 S HA 0.682 5.077 4.470 -0.125 0.000 0.304 176 S C -1.117 173.610 174.600 0.211 0.000 1.097 176 S CA -0.380 57.944 58.200 0.207 0.000 1.045 176 S CB 1.649 64.954 63.200 0.175 0.000 1.019 176 S HN 0.682 nan 8.310 nan 0.000 0.481 177 S N 3.028 118.892 115.700 0.274 0.000 2.500 177 S HA 0.725 5.120 4.470 -0.125 0.000 0.301 177 S C -1.003 173.883 174.600 0.476 0.000 1.092 177 S CA -0.384 58.030 58.200 0.356 0.000 1.030 177 S CB 1.321 64.754 63.200 0.388 0.000 1.031 177 S HN 0.726 nan 8.310 nan 0.000 0.483 178 T N 4.885 119.626 114.554 0.312 0.000 2.809 178 T HA 0.462 4.737 4.350 -0.125 0.000 0.284 178 T C -0.924 173.721 174.700 -0.092 0.000 0.992 178 T CA -0.415 61.770 62.100 0.143 0.000 0.957 178 T CB 1.065 69.975 68.868 0.071 0.000 0.942 178 T HN 0.554 nan 8.240 nan 0.000 0.439 179 L N 3.846 124.783 121.223 -0.476 0.000 2.282 179 L HA 0.651 4.916 4.340 -0.125 0.000 0.288 179 L C -0.368 176.289 176.870 -0.356 0.000 1.033 179 L CA 0.242 54.656 54.840 -0.709 0.000 0.807 179 L CB 1.161 42.300 42.059 -1.534 0.000 1.209 179 L HN 0.582 nan 8.230 nan 0.000 0.423 180 T N 6.544 120.972 114.554 -0.209 0.000 2.792 180 T HA 0.650 4.925 4.350 -0.125 0.000 0.280 180 T C -0.411 174.250 174.700 -0.064 0.000 0.990 180 T CA -0.357 61.671 62.100 -0.119 0.000 0.960 180 T CB 0.878 69.701 68.868 -0.076 0.000 0.939 180 T HN 0.466 nan 8.240 nan 0.000 0.439 181 L N 1.881 123.086 121.223 -0.030 0.000 2.309 181 L HA 0.628 4.894 4.340 -0.125 0.000 0.261 181 L C 0.712 177.604 176.870 0.037 0.000 1.021 181 L CA -1.248 53.619 54.840 0.045 0.000 0.823 181 L CB 2.224 44.378 42.059 0.159 0.000 1.366 181 L HN 0.711 nan 8.230 nan 0.000 0.423 182 S N -0.326 115.410 115.700 0.060 0.000 2.584 182 S HA 0.080 4.475 4.470 -0.125 0.000 0.270 182 S C 0.839 175.491 174.600 0.087 0.000 1.346 182 S CA -0.351 57.879 58.200 0.050 0.000 1.018 182 S CB 1.205 64.433 63.200 0.046 0.000 0.899 182 S HN 0.770 nan 8.310 nan 0.000 0.542 183 K N 1.095 121.534 120.400 0.064 0.000 2.063 183 K HA -0.160 4.085 4.320 -0.125 0.000 0.208 183 K C 2.223 178.904 176.600 0.135 0.000 1.048 183 K CA 1.417 57.768 56.287 0.106 0.000 0.928 183 K CB -0.904 31.632 32.500 0.060 0.000 0.713 183 K HN 0.790 nan 8.250 nan 0.000 0.442 184 A N 1.495 124.363 122.820 0.079 0.000 1.902 184 A HA -0.194 4.051 4.320 -0.125 0.000 0.217 184 A C 1.700 179.309 177.584 0.041 0.000 1.181 184 A CA 2.030 54.097 52.037 0.050 0.000 0.623 184 A CB -0.529 18.487 19.000 0.027 0.000 0.818 184 A HN 0.400 nan 8.150 nan 0.000 0.443 185 D N -1.846 118.600 120.400 0.076 0.000 2.117 185 D HA -0.122 4.443 4.640 -0.125 0.000 0.198 185 D C 1.676 178.067 176.300 0.153 0.000 0.982 185 D CA 1.354 55.401 54.000 0.078 0.000 0.828 185 D CB -0.480 40.409 40.800 0.150 0.000 0.967 185 D HN 0.566 nan 8.370 nan 0.000 0.464 186 Y N 2.011 122.389 120.300 0.131 0.000 2.151 186 Y HA -0.202 4.325 4.550 -0.038 0.000 0.284 186 Y C 1.809 177.818 175.900 0.183 0.000 1.166 186 Y CA 1.702 59.928 58.100 0.210 0.000 1.163 186 Y CB -0.077 38.422 38.460 0.065 0.000 0.974 186 Y HN -0.001 nan 8.280 nan 0.000 0.511 187 E N -0.501 119.708 120.200 0.015 0.000 2.482 187 E HA -0.114 4.161 4.350 -0.125 0.000 0.196 187 E C 1.874 178.396 176.600 -0.129 0.000 1.047 187 E CA 0.397 56.749 56.400 -0.081 0.000 0.869 187 E CB 0.033 29.743 29.700 0.017 0.000 0.836 187 E HN 0.473 nan 8.360 nan 0.000 0.520 188 K N -0.162 120.103 120.400 -0.225 0.000 2.211 188 K HA 0.021 4.267 4.320 -0.125 0.000 0.201 188 K C 0.655 177.036 176.600 -0.365 0.000 1.052 188 K CA 0.468 56.578 56.287 -0.295 0.000 0.973 188 K CB 0.383 32.554 32.500 -0.548 0.000 0.766 188 K HN 0.116 nan 8.250 nan 0.000 0.466 189 H N -0.707 118.334 119.070 -0.047 0.000 2.615 189 H HA 0.164 4.642 4.556 -0.130 0.000 0.346 189 H C 0.539 175.815 175.328 -0.086 0.000 1.200 189 H CA -0.197 55.786 56.048 -0.108 0.000 1.264 189 H CB 1.940 31.561 29.762 -0.236 0.000 1.699 189 H HN -0.126 nan 8.280 nan 0.000 0.567 190 K N 0.443 120.848 120.400 0.009 0.000 2.309 190 K HA 0.168 4.413 4.320 -0.125 0.000 0.210 190 K C -0.229 176.351 176.600 -0.033 0.000 1.114 190 K CA 0.300 56.592 56.287 0.009 0.000 0.912 190 K CB 0.661 33.157 32.500 -0.007 0.000 1.198 190 K HN 0.214 nan 8.250 nan 0.000 0.471 191 V N 2.620 122.406 119.914 -0.213 0.000 2.407 191 V HA 0.280 4.325 4.120 -0.125 0.000 0.278 191 V C -1.204 174.570 176.094 -0.534 0.000 1.037 191 V CA -0.576 61.576 62.300 -0.246 0.000 0.900 191 V CB 0.743 32.462 31.823 -0.173 0.000 0.983 191 V HN 0.149 nan 8.190 nan 0.000 0.459 192 Y N 2.876 122.929 120.300 -0.413 0.000 2.331 192 Y HA 0.753 5.251 4.550 -0.087 0.000 0.334 192 Y C 0.266 176.005 175.900 -0.269 0.000 0.960 192 Y CA -0.440 57.414 58.100 -0.408 0.000 1.130 192 Y CB 2.128 40.102 38.460 -0.810 0.000 1.164 192 Y HN 0.747 nan 8.280 nan 0.000 0.458 193 A N 2.043 124.906 122.820 0.070 0.000 2.486 193 A HA 0.754 4.999 4.320 -0.125 0.000 0.300 193 A C -1.110 176.461 177.584 -0.020 0.000 1.048 193 A CA -0.787 51.262 52.037 0.020 0.000 0.696 193 A CB 0.523 19.491 19.000 -0.054 0.000 1.278 193 A HN 0.940 nan 8.150 nan 0.000 0.405 194 c N 0.788 119.242 118.600 -0.244 0.000 2.379 194 c HA 0.859 5.354 4.570 -0.125 0.000 0.323 194 c C -0.367 173.516 174.090 -0.345 0.000 1.262 194 c CA -0.614 55.375 56.329 -0.567 0.000 1.581 194 c CB 0.404 42.251 42.510 -1.105 0.000 2.221 194 c HN 0.986 nan 8.230 nan 0.000 0.497 195 E N 2.415 122.431 120.200 -0.306 0.000 2.158 195 E HA 0.662 4.938 4.350 -0.125 0.000 0.271 195 E C -1.312 175.161 176.600 -0.211 0.000 0.911 195 E CA -0.475 55.801 56.400 -0.206 0.000 0.767 195 E CB 1.699 31.313 29.700 -0.143 0.000 1.120 195 E HN 0.731 nan 8.360 nan 0.000 0.405 196 V N 3.886 123.689 119.914 -0.185 0.000 2.448 196 V HA 0.375 4.420 4.120 -0.125 0.000 0.295 196 V C -0.321 175.695 176.094 -0.129 0.000 1.025 196 V CA -0.642 61.549 62.300 -0.182 0.000 0.859 196 V CB 1.959 33.655 31.823 -0.211 0.000 0.988 196 V HN 0.749 nan 8.190 nan 0.000 0.431 197 T N 4.765 119.252 114.554 -0.111 0.000 2.797 197 T HA 0.574 4.849 4.350 -0.125 0.000 0.279 197 T C -0.814 173.867 174.700 -0.032 0.000 0.991 197 T CA -0.330 61.728 62.100 -0.071 0.000 0.979 197 T CB 0.598 69.423 68.868 -0.072 0.000 0.943 197 T HN 0.779 nan 8.240 nan 0.000 0.444 198 H N 1.685 120.677 119.070 -0.130 0.000 3.079 198 H HA 0.188 4.670 4.556 -0.124 0.000 0.356 198 H C 0.504 175.792 175.328 -0.066 0.000 1.221 198 H CA -0.455 55.519 56.048 -0.125 0.000 1.185 198 H CB 2.045 31.699 29.762 -0.180 0.000 1.882 198 H HN 0.696 nan 8.280 nan 0.000 0.543 199 Q N 2.423 121.849 119.800 -0.624 0.000 2.197 199 Q HA -0.091 4.174 4.340 -0.125 0.000 0.207 199 Q C 1.313 177.262 176.000 -0.085 0.000 0.984 199 Q CA 2.008 57.621 55.803 -0.316 0.000 0.869 199 Q CB -0.212 28.318 28.738 -0.347 0.000 0.906 199 Q HN 0.824 nan 8.270 nan 0.000 0.426 200 G N 0.192 109.069 108.800 0.129 0.000 2.744 200 G HA2 0.064 3.949 3.960 -0.125 0.000 0.211 200 G HA3 0.064 3.949 3.960 -0.125 0.000 0.211 200 G C 0.302 175.284 174.900 0.138 0.000 1.143 200 G CA -0.089 45.154 45.100 0.238 0.000 0.788 200 G HN 0.195 nan 8.290 nan 0.000 0.534 201 L N 1.384 122.669 121.223 0.103 0.000 2.287 201 L HA 0.228 4.493 4.340 -0.125 0.000 0.287 201 L C 1.687 178.561 176.870 0.006 0.000 1.022 201 L CA -0.546 54.317 54.840 0.038 0.000 0.814 201 L CB 2.007 44.077 42.059 0.019 0.000 1.217 201 L HN 0.164 nan 8.230 nan 0.000 0.420 202 S N 0.739 116.439 115.700 -0.000 0.000 2.399 202 S HA -0.057 4.338 4.470 -0.125 0.000 0.231 202 S C 0.736 175.325 174.600 -0.018 0.000 1.022 202 S CA 0.638 58.832 58.200 -0.009 0.000 0.983 202 S CB -0.177 63.019 63.200 -0.007 0.000 0.803 202 S HN 0.712 nan 8.310 nan 0.000 0.480 203 S N 0.142 115.828 115.700 -0.023 0.000 2.579 203 S HA 0.707 5.102 4.470 -0.125 0.000 0.272 203 S C -3.495 171.081 174.600 -0.040 0.000 1.141 203 S CA -1.745 56.436 58.200 -0.031 0.000 0.843 203 S CB 0.951 64.133 63.200 -0.031 0.000 1.122 203 S HN 0.027 nan 8.310 nan 0.000 0.468 204 P HA 0.280 nan 4.420 nan 0.000 0.267 204 P C -1.059 176.197 177.300 -0.073 0.000 1.200 204 P CA -0.350 62.712 63.100 -0.064 0.000 0.772 204 P CB 0.362 32.021 31.700 -0.068 0.000 0.855 205 V N 3.400 123.258 119.914 -0.092 0.000 2.435 205 V HA 0.332 4.377 4.120 -0.125 0.000 0.290 205 V C 0.255 176.275 176.094 -0.123 0.000 1.030 205 V CA -0.091 62.147 62.300 -0.104 0.000 0.881 205 V CB 1.693 33.445 31.823 -0.119 0.000 0.983 205 V HN 0.522 nan 8.190 nan 0.000 0.445 206 T N 5.551 120.040 114.554 -0.109 0.000 2.797 206 T HA 0.505 4.780 4.350 -0.125 0.000 0.279 206 T C -0.444 174.192 174.700 -0.107 0.000 0.991 206 T CA -0.809 61.222 62.100 -0.115 0.000 0.979 206 T CB 1.159 69.973 68.868 -0.091 0.000 0.943 206 T HN 0.400 nan 8.240 nan 0.000 0.444 207 K N 2.334 122.663 120.400 -0.117 0.000 2.259 207 K HA 0.773 5.018 4.320 -0.125 0.000 0.252 207 K C -0.317 176.272 176.600 -0.018 0.000 0.936 207 K CA -0.703 55.538 56.287 -0.076 0.000 0.810 207 K CB 2.041 34.476 32.500 -0.109 0.000 1.143 207 K HN 0.823 nan 8.250 nan 0.000 0.427 208 S N 1.031 116.757 115.700 0.044 0.000 2.596 208 S HA 0.827 5.222 4.470 -0.125 0.000 0.270 208 S C -1.012 173.707 174.600 0.198 0.000 1.155 208 S CA -0.960 57.280 58.200 0.066 0.000 0.827 208 S CB 1.149 64.343 63.200 -0.010 0.000 1.130 208 S HN 0.499 nan 8.310 nan 0.000 0.467 209 F N -0.701 119.338 119.950 0.148 0.000 2.645 209 F HA 0.768 5.227 4.527 -0.112 0.000 0.310 209 F C -1.343 174.566 175.800 0.180 0.000 1.102 209 F CA -1.045 57.040 58.000 0.142 0.000 0.952 209 F CB 1.085 40.172 39.000 0.145 0.000 1.326 209 F HN 0.485 nan 8.300 nan 0.000 0.456 210 N N 1.908 120.806 118.700 0.329 0.000 2.419 210 N HA 0.329 4.995 4.740 -0.125 0.000 0.277 210 N C -0.762 174.972 175.510 0.374 0.000 1.006 210 N CA -0.688 52.503 53.050 0.235 0.000 0.923 210 N CB 1.773 40.343 38.487 0.137 0.000 1.140 210 N HN 0.578 nan 8.380 nan 0.000 0.488 211 R N 0.559 121.265 120.500 0.344 0.000 2.537 211 R HA 0.135 4.400 4.340 -0.125 0.000 0.281 211 R C 1.074 177.472 176.300 0.163 0.000 0.988 211 R CA 1.132 57.393 56.100 0.268 0.000 1.077 211 R CB 0.068 30.424 30.300 0.094 0.000 0.932 211 R HN 0.930 nan 8.270 nan 0.000 0.409 212 G N 2.681 111.567 108.800 0.144 0.000 2.195 212 G HA2 -0.293 3.592 3.960 -0.125 0.000 0.246 212 G HA3 -0.293 3.592 3.960 -0.125 0.000 0.246 212 G C 0.220 175.175 174.900 0.092 0.000 0.984 212 G CA 0.275 45.433 45.100 0.096 0.000 0.633 212 G HN 0.687 nan 8.290 nan 0.000 0.525 213 E N -0.474 119.800 120.200 0.123 0.000 3.105 213 E HA 0.443 4.718 4.350 -0.125 0.000 0.198 213 E C 0.255 176.927 176.600 0.121 0.000 0.976 213 E CA 0.028 56.492 56.400 0.106 0.000 1.219 213 E CB 0.742 30.503 29.700 0.102 0.000 1.081 213 E HN 0.484 nan 8.360 nan 0.000 0.464 214 C N 0.000 119.367 119.300 0.112 0.000 2.653 214 C HA 0.000 4.385 4.460 -0.125 0.000 0.325 214 C CA 0.000 59.060 59.018 0.070 0.000 1.963 214 C CB 0.000 27.755 27.740 0.026 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568