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 2ql6_1_F DATA FIRST_RESID 2 DATA SEQUENCE KTFIIGISGV TNSGKTTLAK NLQKHLPNCS VISQDDFFKP ESEIETDKNG DATA SEQUENCE FLQYDVLEAL NXEKXXSAIS CWXESARHXX XXXXXXXXXX IPILIIEGFL DATA SEQUENCE LFNYKPLDTI WNRSYFLTIP YEECKRRRST RVYQPPDSPG YFDGHVWPXY DATA SEQUENCE LKYRQEXQDI TWEVVYLDGT KSEEDLFLQV YEDLIQELAK Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.660 176.600 0.100 0.000 0.988 2 K CA 0.000 56.324 56.287 0.062 0.000 0.838 2 K CB 0.000 32.509 32.500 0.016 0.000 1.064 3 T N -1.606 113.040 114.554 0.154 0.000 2.912 3 T HA 0.620 4.969 4.350 -0.001 0.000 0.299 3 T C -1.170 173.724 174.700 0.323 0.000 1.052 3 T CA -0.604 61.656 62.100 0.267 0.000 0.996 3 T CB 1.691 70.749 68.868 0.318 0.000 1.070 3 T HN 0.060 nan 8.240 nan 0.000 0.465 4 F N 3.409 123.479 119.950 0.201 0.000 2.404 4 F HA 0.637 5.163 4.527 -0.001 0.000 0.354 4 F C -0.622 175.254 175.800 0.128 0.000 1.122 4 F CA -1.310 56.776 58.000 0.143 0.000 1.080 4 F CB 0.876 39.951 39.000 0.125 0.000 1.131 4 F HN 0.458 nan 8.300 nan 0.000 0.471 5 I N 7.628 128.047 120.570 -0.252 0.000 2.362 5 I HA 0.367 4.537 4.170 -0.001 0.000 0.289 5 I C -0.337 175.742 176.117 -0.063 0.000 0.994 5 I CA -0.698 60.528 61.300 -0.122 0.000 1.158 5 I CB 1.350 39.282 38.000 -0.113 0.000 1.315 5 I HN 0.466 nan 8.210 nan 0.000 0.451 6 I N 4.793 125.427 120.570 0.108 0.000 2.433 6 I HA 0.557 4.727 4.170 -0.001 0.000 0.292 6 I C 0.550 176.813 176.117 0.243 0.000 1.001 6 I CA -0.362 61.052 61.300 0.190 0.000 1.119 6 I CB 2.209 40.379 38.000 0.284 0.000 1.289 6 I HN 0.637 nan 8.210 nan 0.000 0.438 7 G N 6.892 115.729 108.800 0.062 0.000 2.416 7 G HA2 0.773 4.733 3.960 -0.001 0.000 0.324 7 G HA3 0.773 4.733 3.960 -0.001 0.000 0.324 7 G C -0.789 174.151 174.900 0.068 0.000 1.194 7 G CA -0.381 44.596 45.100 -0.205 0.000 0.922 7 G HN 0.501 nan 8.290 nan 0.000 0.467 8 I N 1.982 122.592 120.570 0.066 0.000 2.476 8 I HA 0.357 4.526 4.170 -0.001 0.000 0.281 8 I C 0.005 176.092 176.117 -0.050 0.000 1.040 8 I CA -0.428 60.937 61.300 0.108 0.000 1.094 8 I CB 1.791 39.854 38.000 0.104 0.000 1.219 8 I HN 0.472 nan 8.210 nan 0.000 0.450 9 S N 3.868 119.496 115.700 -0.120 0.000 2.745 9 S HA 1.021 5.491 4.470 -0.001 0.000 0.306 9 S C -0.452 173.896 174.600 -0.421 0.000 1.137 9 S CA -0.169 57.873 58.200 -0.264 0.000 0.900 9 S CB 2.242 65.091 63.200 -0.584 0.000 1.176 9 S HN 0.978 nan 8.310 nan 0.000 0.520 10 G N -0.031 108.506 108.800 -0.438 0.000 2.337 10 G HA2 0.287 4.247 3.960 -0.001 0.000 0.310 10 G HA3 0.287 4.247 3.960 -0.001 0.000 0.310 10 G C -0.820 173.992 174.900 -0.147 0.000 1.534 10 G CA -0.210 44.431 45.100 -0.765 0.000 0.982 10 G HN 1.120 nan 8.290 nan 0.000 0.672 11 V N 0.133 119.961 119.914 -0.143 0.000 3.367 11 V HA 0.448 4.568 4.120 -0.001 0.000 0.304 11 V C 1.589 177.679 176.094 -0.007 0.000 1.131 11 V CA 1.274 63.476 62.300 -0.163 0.000 1.233 11 V CB 1.337 32.746 31.823 -0.690 0.000 1.021 11 V HN 1.615 nan 8.190 nan 0.000 0.497 12 T N 4.128 118.720 114.554 0.064 0.000 2.934 12 T HA 0.075 4.425 4.350 -0.001 0.000 0.306 12 T C 0.735 175.481 174.700 0.076 0.000 1.042 12 T CA 1.116 63.259 62.100 0.073 0.000 1.145 12 T CB -0.783 68.124 68.868 0.066 0.000 0.982 12 T HN 1.112 nan 8.240 nan 0.000 0.544 13 N N 1.461 120.198 118.700 0.061 0.000 2.741 13 N HA -0.205 4.534 4.740 -0.001 0.000 0.251 13 N C 1.020 176.543 175.510 0.020 0.000 1.112 13 N CA 1.095 54.170 53.050 0.041 0.000 0.750 13 N CB -1.419 37.094 38.487 0.043 0.000 1.119 13 N HN 0.673 nan 8.380 nan 0.000 0.561 14 S N -1.996 113.710 115.700 0.010 0.000 2.496 14 S HA 0.349 4.819 4.470 -0.001 0.000 0.224 14 S C 1.616 176.216 174.600 0.000 0.000 0.996 14 S CA 0.716 58.915 58.200 -0.002 0.000 0.927 14 S CB 0.716 63.890 63.200 -0.043 0.000 0.774 14 S HN 1.067 nan 8.310 nan 0.000 0.524 15 G N 1.246 110.047 108.800 0.001 0.000 2.159 15 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.170 15 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.170 15 G C 0.660 175.564 174.900 0.007 0.000 1.007 15 G CA 0.108 45.210 45.100 0.004 0.000 0.672 15 G HN 0.442 nan 8.290 nan 0.000 0.507 16 K N -0.067 120.336 120.400 0.005 0.000 2.063 16 K HA -0.074 4.246 4.320 -0.001 0.000 0.208 16 K C 2.506 179.122 176.600 0.026 0.000 1.048 16 K CA 1.843 58.139 56.287 0.014 0.000 0.928 16 K CB -0.313 32.196 32.500 0.015 0.000 0.713 16 K HN 0.316 nan 8.250 nan 0.000 0.442 17 T N 0.881 115.449 114.554 0.025 0.000 2.746 17 T HA -0.123 4.227 4.350 -0.001 0.000 0.267 17 T C 1.966 176.675 174.700 0.014 0.000 1.039 17 T CA 1.844 63.958 62.100 0.023 0.000 1.142 17 T CB -0.358 68.518 68.868 0.014 0.000 0.866 17 T HN 0.297 nan 8.240 nan 0.000 0.444 18 T N 2.364 116.921 114.554 0.005 0.000 2.746 18 T HA -0.030 4.320 4.350 -0.001 0.000 0.267 18 T C 1.863 176.568 174.700 0.008 0.000 1.039 18 T CA 0.795 62.892 62.100 -0.004 0.000 1.142 18 T CB -0.433 68.430 68.868 -0.010 0.000 0.866 18 T HN 0.106 nan 8.240 nan 0.000 0.444 19 L N 1.506 122.746 121.223 0.028 0.000 2.093 19 L HA 0.189 4.528 4.340 -0.001 0.000 0.208 19 L C 2.572 179.490 176.870 0.079 0.000 1.085 19 L CA 1.662 56.538 54.840 0.060 0.000 0.755 19 L CB -1.192 40.892 42.059 0.041 0.000 0.904 19 L HN 0.216 nan 8.230 nan 0.000 0.435 20 A N -0.594 122.262 122.820 0.060 0.000 1.902 20 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 20 A C 2.216 179.839 177.584 0.065 0.000 1.181 20 A CA 1.594 53.674 52.037 0.072 0.000 0.623 20 A CB -0.455 18.582 19.000 0.062 0.000 0.818 20 A HN 0.382 nan 8.150 nan 0.000 0.443 21 K N 0.302 120.721 120.400 0.032 0.000 2.097 21 K HA -0.079 4.241 4.320 -0.001 0.000 0.205 21 K C 1.648 178.237 176.600 -0.019 0.000 1.050 21 K CA 1.150 57.439 56.287 0.003 0.000 0.938 21 K CB -0.607 31.881 32.500 -0.021 0.000 0.718 21 K HN 0.469 nan 8.250 nan 0.000 0.442 22 N N 1.335 120.016 118.700 -0.033 0.000 2.039 22 N HA -0.111 4.628 4.740 -0.001 0.000 0.193 22 N C 2.090 177.630 175.510 0.050 0.000 1.044 22 N CA 1.046 54.003 53.050 -0.155 0.000 0.847 22 N CB -0.496 37.813 38.487 -0.297 0.000 1.030 22 N HN 0.109 nan 8.380 nan 0.000 0.422 23 L N 1.186 122.580 121.223 0.285 0.000 2.042 23 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 23 L C 2.706 179.733 176.870 0.260 0.000 1.076 23 L CA 1.329 56.412 54.840 0.406 0.000 0.749 23 L CB -0.593 41.643 42.059 0.295 0.000 0.893 23 L HN 0.256 nan 8.230 nan 0.000 0.432 24 Q N 0.826 120.714 119.800 0.147 0.000 2.045 24 Q HA -0.262 4.078 4.340 -0.001 0.000 0.206 24 Q C 2.142 178.165 176.000 0.039 0.000 0.991 24 Q CA 1.954 57.814 55.803 0.095 0.000 0.851 24 Q CB -0.063 28.709 28.738 0.056 0.000 0.911 24 Q HN 0.332 nan 8.270 nan 0.000 0.418 25 K N -0.967 119.398 120.400 -0.059 0.000 2.103 25 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 25 K C 1.402 177.767 176.600 -0.391 0.000 1.048 25 K CA 1.710 57.840 56.287 -0.263 0.000 0.930 25 K CB -0.123 32.111 32.500 -0.443 0.000 0.716 25 K HN 0.542 nan 8.250 nan 0.000 0.444 26 H N -1.010 118.087 119.070 0.044 0.000 2.652 26 H HA 0.257 4.813 4.556 -0.001 0.000 0.274 26 H C -0.234 175.238 175.328 0.241 0.000 1.021 26 H CA -0.216 55.893 56.048 0.102 0.000 1.187 26 H CB 0.444 30.207 29.762 0.002 0.000 1.505 26 H HN -0.084 nan 8.280 nan 0.000 0.530 27 L N 3.829 125.224 121.223 0.286 0.000 2.275 27 L HA 0.332 4.672 4.340 -0.001 0.000 0.288 27 L C -2.171 174.809 176.870 0.184 0.000 1.046 27 L CA -2.103 52.905 54.840 0.280 0.000 0.805 27 L CB 1.445 43.666 42.059 0.270 0.000 1.193 27 L HN 0.004 nan 8.230 nan 0.000 0.426 28 P HA 0.081 nan 4.420 nan 0.000 0.280 28 P C -0.378 176.999 177.300 0.129 0.000 1.244 28 P CA -0.223 62.950 63.100 0.122 0.000 0.784 28 P CB 0.953 32.714 31.700 0.102 0.000 0.913 29 N N 0.290 119.062 118.700 0.121 0.000 2.738 29 N HA -0.175 4.565 4.740 -0.001 0.000 0.249 29 N C -1.236 174.397 175.510 0.206 0.000 1.047 29 N CA 0.430 53.565 53.050 0.141 0.000 0.707 29 N CB -1.674 36.885 38.487 0.120 0.000 0.937 29 N HN 0.521 nan 8.380 nan 0.000 0.545 30 C N 0.672 120.088 119.300 0.193 0.000 2.379 30 C HA 0.809 5.269 4.460 -0.001 0.000 0.323 30 C C 0.396 175.502 174.990 0.194 0.000 1.262 30 C CA -0.225 58.919 59.018 0.211 0.000 1.581 30 C CB 0.875 28.724 27.740 0.181 0.000 2.221 30 C HN 0.503 nan 8.230 nan 0.000 0.497 31 S N 2.408 118.227 115.700 0.199 0.000 2.689 31 S HA 0.848 5.318 4.470 -0.001 0.000 0.306 31 S C -1.135 173.481 174.600 0.027 0.000 1.104 31 S CA -0.560 57.726 58.200 0.144 0.000 0.973 31 S CB 1.866 65.222 63.200 0.261 0.000 1.121 31 S HN 0.688 nan 8.310 nan 0.000 0.523 32 V N 2.075 122.006 119.914 0.029 0.000 2.623 32 V HA 0.506 4.626 4.120 -0.001 0.000 0.304 32 V C -1.108 175.003 176.094 0.028 0.000 1.054 32 V CA -0.465 61.845 62.300 0.017 0.000 0.882 32 V CB 1.511 33.362 31.823 0.046 0.000 1.002 32 V HN 0.734 nan 8.190 nan 0.000 0.424 33 I N 2.938 123.520 120.570 0.020 0.000 2.406 33 I HA 0.502 4.672 4.170 -0.001 0.000 0.290 33 I C -0.021 176.164 176.117 0.114 0.000 0.999 33 I CA -0.289 61.061 61.300 0.083 0.000 1.124 33 I CB 2.143 40.170 38.000 0.044 0.000 1.289 33 I HN 0.475 nan 8.210 nan 0.000 0.441 34 S N 4.340 120.141 115.700 0.169 0.000 2.433 34 S HA 0.149 4.618 4.470 -0.001 0.000 0.310 34 S C 0.730 175.479 174.600 0.247 0.000 1.097 34 S CA -0.532 57.766 58.200 0.162 0.000 1.103 34 S CB 1.684 64.957 63.200 0.123 0.000 0.992 34 S HN 0.709 nan 8.310 nan 0.000 0.469 35 Q N 2.392 122.300 119.800 0.179 0.000 2.248 35 Q HA -0.207 4.133 4.340 -0.001 0.000 0.208 35 Q C 0.631 176.733 176.000 0.170 0.000 0.984 35 Q CA 1.698 57.593 55.803 0.153 0.000 0.875 35 Q CB 0.045 28.818 28.738 0.058 0.000 0.910 35 Q HN 0.682 nan 8.270 nan 0.000 0.433 36 D N 0.365 120.887 120.400 0.202 0.000 2.312 36 D HA -0.114 4.526 4.640 -0.001 0.000 0.211 36 D C 0.655 177.112 176.300 0.261 0.000 0.964 36 D CA 0.696 54.866 54.000 0.285 0.000 0.877 36 D CB -0.014 40.984 40.800 0.331 0.000 0.924 36 D HN 0.384 nan 8.370 nan 0.000 0.515 37 D N -0.097 120.374 120.400 0.118 0.000 2.363 37 D HA -0.044 4.596 4.640 -0.001 0.000 0.226 37 D C 0.719 176.776 176.300 -0.406 0.000 1.020 37 D CA 0.285 54.203 54.000 -0.137 0.000 0.892 37 D CB -0.103 40.524 40.800 -0.289 0.000 0.900 37 D HN 0.287 nan 8.370 nan 0.000 0.531 38 F N -0.550 119.408 119.950 0.013 0.000 2.668 38 F HA 0.241 4.768 4.527 -0.000 0.000 0.301 38 F C 0.395 176.177 175.800 -0.030 0.000 1.106 38 F CA -0.633 57.349 58.000 -0.030 0.000 1.289 38 F CB -0.086 38.854 39.000 -0.101 0.000 1.006 38 F HN -0.258 nan 8.300 nan 0.000 0.535 39 F N 1.852 121.907 119.950 0.175 0.000 2.495 39 F HA 0.167 4.693 4.527 -0.000 0.000 0.365 39 F C 1.146 177.033 175.800 0.145 0.000 1.090 39 F CA -0.391 57.724 58.000 0.192 0.000 1.235 39 F CB 0.456 39.586 39.000 0.217 0.000 1.119 39 F HN -0.146 nan 8.300 nan 0.000 0.562 40 K N 5.204 125.811 120.400 0.345 0.000 2.336 40 K HA 0.094 4.413 4.320 -0.001 0.000 0.262 40 K C -2.198 174.527 176.600 0.209 0.000 0.992 40 K CA -1.310 55.102 56.287 0.209 0.000 0.927 40 K CB -0.198 32.390 32.500 0.147 0.000 0.956 40 K HN 0.312 nan 8.250 nan 0.000 0.495 41 P HA -0.042 nan 4.420 nan 0.000 0.272 41 P C 0.102 177.464 177.300 0.103 0.000 1.223 41 P CA 0.136 63.304 63.100 0.112 0.000 0.784 41 P CB 0.743 32.486 31.700 0.073 0.000 0.923 42 E N 1.257 121.522 120.200 0.110 0.000 2.147 42 E HA -0.233 4.117 4.350 -0.001 0.000 0.199 42 E C 1.645 178.270 176.600 0.043 0.000 1.005 42 E CA 2.012 58.474 56.400 0.104 0.000 0.810 42 E CB -0.127 29.631 29.700 0.097 0.000 0.736 42 E HN 0.533 nan 8.360 nan 0.000 0.460 43 S N -0.532 115.190 115.700 0.037 0.000 2.515 43 S HA -0.057 4.413 4.470 -0.001 0.000 0.231 43 S C 1.370 175.978 174.600 0.014 0.000 0.987 43 S CA 0.611 58.824 58.200 0.022 0.000 0.936 43 S CB 0.092 63.306 63.200 0.023 0.000 0.766 43 S HN 0.272 nan 8.310 nan 0.000 0.528 44 E N 0.117 120.327 120.200 0.016 0.000 2.460 44 E HA 0.219 4.569 4.350 -0.001 0.000 0.200 44 E C -0.217 176.371 176.600 -0.020 0.000 1.011 44 E CA -0.233 56.175 56.400 0.012 0.000 0.912 44 E CB 0.266 29.987 29.700 0.036 0.000 0.953 44 E HN 0.442 nan 8.360 nan 0.000 0.494 45 I N 2.235 122.763 120.570 -0.071 0.000 2.638 45 I HA 0.092 4.262 4.170 -0.001 0.000 0.286 45 I C 0.653 176.698 176.117 -0.120 0.000 1.088 45 I CA 0.153 61.345 61.300 -0.180 0.000 1.397 45 I CB 0.516 38.238 38.000 -0.464 0.000 1.414 45 I HN -0.044 nan 8.210 nan 0.000 0.566 46 E N 2.447 122.583 120.200 -0.108 0.000 2.222 46 E HA 0.488 4.838 4.350 -0.001 0.000 0.267 46 E C -0.427 176.147 176.600 -0.043 0.000 0.963 46 E CA -0.699 55.670 56.400 -0.051 0.000 0.837 46 E CB 1.945 31.636 29.700 -0.016 0.000 1.183 46 E HN 0.631 nan 8.360 nan 0.000 0.403 47 T N -0.548 114.000 114.554 -0.009 0.000 2.815 47 T HA 0.240 4.590 4.350 -0.001 0.000 0.289 47 T C -0.292 174.427 174.700 0.031 0.000 1.000 47 T CA -1.137 60.974 62.100 0.018 0.000 0.958 47 T CB 0.754 69.633 68.868 0.018 0.000 0.944 47 T HN 0.432 nan 8.240 nan 0.000 0.442 48 D N 3.320 123.759 120.400 0.065 0.000 2.349 48 D HA 0.099 4.738 4.640 -0.001 0.000 0.239 48 D C 1.279 177.597 176.300 0.030 0.000 1.315 48 D CA -0.458 53.585 54.000 0.071 0.000 0.937 48 D CB 0.683 41.565 40.800 0.136 0.000 1.133 48 D HN 0.610 nan 8.370 nan 0.000 0.489 49 K N -0.550 119.865 120.400 0.026 0.000 2.089 49 K HA -0.172 4.148 4.320 -0.001 0.000 0.210 49 K C 1.094 177.663 176.600 -0.051 0.000 1.048 49 K CA 1.634 57.919 56.287 -0.004 0.000 0.926 49 K CB -0.433 32.072 32.500 0.010 0.000 0.714 49 K HN 0.388 nan 8.250 nan 0.000 0.448 50 N N 0.526 119.172 118.700 -0.091 0.000 2.413 50 N HA 0.027 4.767 4.740 -0.001 0.000 0.207 50 N C 0.230 175.475 175.510 -0.441 0.000 1.206 50 N CA 0.816 53.712 53.050 -0.257 0.000 0.832 50 N CB 0.751 39.057 38.487 -0.302 0.000 1.037 50 N HN 0.388 nan 8.380 nan 0.000 0.467 51 G N 1.099 109.766 108.800 -0.222 0.000 2.333 51 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.296 51 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.296 51 G C -0.470 174.369 174.900 -0.103 0.000 1.059 51 G CA -0.212 44.795 45.100 -0.156 0.000 1.050 51 G HN 0.426 nan 8.290 nan 0.000 0.508 52 F N -0.401 119.582 119.950 0.054 0.000 2.477 52 F HA 0.458 4.985 4.527 -0.001 0.000 0.335 52 F C 1.021 176.815 175.800 -0.010 0.000 1.130 52 F CA -1.349 56.708 58.000 0.094 0.000 0.948 52 F CB 1.371 40.420 39.000 0.082 0.000 1.154 52 F HN -0.052 nan 8.300 nan 0.000 0.439 53 L N 4.732 126.113 121.223 0.264 0.000 2.462 53 L HA 0.044 4.384 4.340 -0.001 0.000 0.272 53 L C 0.256 177.053 176.870 -0.121 0.000 1.166 53 L CA -0.317 54.564 54.840 0.069 0.000 0.880 53 L CB 0.370 42.520 42.059 0.152 0.000 1.142 53 L HN 0.496 nan 8.230 nan 0.000 0.473 54 Q N 4.503 124.191 119.800 -0.186 0.000 2.664 54 Q HA 0.035 4.375 4.340 -0.001 0.000 0.223 54 Q C -0.136 175.895 176.000 0.053 0.000 1.298 54 Q CA 0.360 56.104 55.803 -0.098 0.000 0.965 54 Q CB 0.021 28.776 28.738 0.028 0.000 1.510 54 Q HN 0.575 nan 8.270 nan 0.000 0.567 55 Y N -0.359 120.152 120.300 0.353 0.000 2.524 55 Y HA 0.027 4.576 4.550 -0.001 0.000 0.270 55 Y C 0.511 176.759 175.900 0.581 0.000 1.094 55 Y CA 0.059 58.400 58.100 0.402 0.000 1.276 55 Y CB 0.951 39.528 38.460 0.193 0.000 1.130 55 Y HN 0.335 nan 8.280 nan 0.000 0.536 56 D N 0.760 121.605 120.400 0.742 0.000 3.060 56 D HA 0.169 4.809 4.640 -0.001 0.000 0.245 56 D C -0.764 175.708 176.300 0.286 0.000 1.274 56 D CA 0.283 54.609 54.000 0.544 0.000 0.864 56 D CB -0.007 40.883 40.800 0.149 0.000 1.073 56 D HN 0.009 nan 8.370 nan 0.000 0.473 57 V N -3.332 116.757 119.914 0.292 0.000 3.087 57 V HA 0.316 4.436 4.120 -0.001 0.000 0.306 57 V C 1.078 177.211 176.094 0.066 0.000 1.187 57 V CA -1.023 61.346 62.300 0.115 0.000 0.999 57 V CB 1.683 33.591 31.823 0.141 0.000 1.049 57 V HN -0.037 nan 8.190 nan 0.000 0.431 58 L N -0.033 121.180 121.223 -0.017 0.000 2.127 58 L HA -0.122 4.218 4.340 -0.001 0.000 0.211 58 L C 2.384 179.258 176.870 0.006 0.000 1.089 58 L CA 1.804 56.615 54.840 -0.047 0.000 0.757 58 L CB -0.258 41.803 42.059 0.002 0.000 0.899 58 L HN 0.875 nan 8.230 nan 0.000 0.434 59 E N 0.035 120.265 120.200 0.051 0.000 2.401 59 E HA -0.147 4.203 4.350 -0.001 0.000 0.199 59 E C 1.788 178.434 176.600 0.076 0.000 1.023 59 E CA 0.934 57.370 56.400 0.060 0.000 0.859 59 E CB -0.193 29.544 29.700 0.061 0.000 0.780 59 E HN 0.431 nan 8.360 nan 0.000 0.523 60 A N -0.264 122.630 122.820 0.124 0.000 2.275 60 A HA 0.270 4.590 4.320 -0.001 0.000 0.212 60 A C 0.208 177.940 177.584 0.246 0.000 1.201 60 A CA 0.061 52.218 52.037 0.201 0.000 0.843 60 A CB 0.036 19.235 19.000 0.332 0.000 0.873 60 A HN 0.106 nan 8.150 nan 0.000 0.492 61 L N -0.362 120.906 121.223 0.076 0.000 2.354 61 L HA 0.425 4.764 4.340 -0.001 0.000 0.264 61 L C -0.152 176.719 176.870 0.001 0.000 1.008 61 L CA -0.826 54.002 54.840 -0.019 0.000 0.819 61 L CB 1.481 43.406 42.059 -0.224 0.000 1.339 61 L HN 0.047 nan 8.230 nan 0.000 0.420 69 A N 1.955 124.806 122.820 0.051 0.000 1.929 69 A HA 0.272 4.592 4.320 -0.001 0.000 0.216 69 A C 1.814 179.464 177.584 0.110 0.000 1.176 69 A CA 1.348 53.459 52.037 0.124 0.000 0.628 69 A CB -0.704 18.426 19.000 0.217 0.000 0.816 69 A HN 0.611 nan 8.150 nan 0.000 0.444 70 I N -0.212 120.371 120.570 0.022 0.000 2.353 70 I HA -0.169 4.000 4.170 -0.001 0.000 0.248 70 I C 2.386 178.578 176.117 0.125 0.000 1.119 70 I CA 1.259 62.579 61.300 0.034 0.000 1.417 70 I CB -0.218 37.727 38.000 -0.092 0.000 1.078 70 I HN 0.201 nan 8.210 nan 0.000 0.421 71 S N -0.065 115.678 115.700 0.071 0.000 2.423 71 S HA -0.135 4.334 4.470 -0.001 0.000 0.231 71 S C 2.083 176.737 174.600 0.090 0.000 1.014 71 S CA 0.990 59.230 58.200 0.068 0.000 0.965 71 S CB -0.318 62.900 63.200 0.029 0.000 0.785 71 S HN 0.487 nan 8.310 nan 0.000 0.495 72 C N -0.050 119.319 119.300 0.114 0.000 2.475 72 C HA 0.097 4.557 4.460 -0.001 0.000 0.279 72 C C 1.509 176.573 174.990 0.123 0.000 1.322 72 C CA -1.076 58.004 59.018 0.103 0.000 1.734 72 C CB -0.981 26.826 27.740 0.111 0.000 2.005 72 C HN 0.760 nan 8.230 nan 0.000 0.495 76 S N 0.828 116.396 115.700 -0.220 0.000 2.489 76 S HA 0.283 4.752 4.470 -0.001 0.000 0.228 76 S C 2.037 176.407 174.600 -0.384 0.000 0.995 76 S CA 0.599 58.693 58.200 -0.177 0.000 0.934 76 S CB 0.031 63.173 63.200 -0.097 0.000 0.771 76 S HN 0.556 nan 8.310 nan 0.000 0.522 77 A N 2.965 125.434 122.820 -0.584 0.000 1.930 77 A HA 0.023 4.343 4.320 -0.001 0.000 0.217 77 A C 2.158 179.443 177.584 -0.498 0.000 1.175 77 A CA 0.833 52.461 52.037 -0.682 0.000 0.627 77 A CB -0.602 17.756 19.000 -1.070 0.000 0.815 77 A HN 0.613 nan 8.150 nan 0.000 0.443 78 R N -0.148 119.992 120.500 -0.600 0.000 2.395 78 R HA -0.003 4.337 4.340 -0.001 0.000 0.202 78 R C -0.338 175.651 176.300 -0.517 0.000 1.088 78 R CA 0.486 56.263 56.100 -0.538 0.000 1.090 78 R CB -0.436 29.551 30.300 -0.523 0.000 0.876 78 R HN 0.625 nan 8.270 nan 0.000 0.477 93 P HA 0.326 nan 4.420 nan 0.000 0.265 93 P C -1.063 176.531 177.300 0.489 0.000 1.193 93 P CA 0.347 63.612 63.100 0.275 0.000 0.765 93 P CB 0.412 32.152 31.700 0.066 0.000 0.823 94 I N 3.284 124.160 120.570 0.510 0.000 2.465 94 I HA 0.394 4.564 4.170 -0.001 0.000 0.291 94 I C -0.625 175.624 176.117 0.220 0.000 1.014 94 I CA -0.968 60.570 61.300 0.396 0.000 1.093 94 I CB 1.912 40.093 38.000 0.302 0.000 1.267 94 I HN 0.136 nan 8.210 nan 0.000 0.431 95 L N 7.833 128.982 121.223 -0.122 0.000 2.349 95 L HA 0.608 4.947 4.340 -0.001 0.000 0.278 95 L C -1.016 175.747 176.870 -0.178 0.000 0.996 95 L CA -0.130 54.405 54.840 -0.507 0.000 0.825 95 L CB 1.434 42.656 42.059 -1.396 0.000 1.243 95 L HN 0.405 nan 8.230 nan 0.000 0.412 96 I N 6.414 126.933 120.570 -0.084 0.000 2.339 96 I HA 0.380 4.550 4.170 -0.001 0.000 0.290 96 I C -0.590 175.541 176.117 0.025 0.000 0.994 96 I CA -0.380 60.943 61.300 0.038 0.000 1.191 96 I CB 1.399 39.449 38.000 0.083 0.000 1.343 96 I HN 0.502 nan 8.210 nan 0.000 0.458 97 I N 6.510 127.143 120.570 0.104 0.000 2.359 97 I HA 0.187 4.357 4.170 -0.001 0.000 0.284 97 I C -0.229 175.963 176.117 0.124 0.000 1.018 97 I CA -0.542 60.830 61.300 0.121 0.000 1.173 97 I CB 1.120 39.262 38.000 0.235 0.000 1.326 97 I HN 0.576 nan 8.210 nan 0.000 0.462 98 E N 5.697 125.948 120.200 0.084 0.000 2.204 98 E HA 0.886 5.236 4.350 -0.001 0.000 0.276 98 E C -0.342 176.297 176.600 0.065 0.000 0.974 98 E CA -0.744 55.694 56.400 0.064 0.000 0.815 98 E CB 2.046 31.785 29.700 0.065 0.000 1.119 98 E HN 0.645 nan 8.360 nan 0.000 0.393 99 G N 1.604 110.426 108.800 0.038 0.000 2.596 99 G HA2 0.267 4.227 3.960 -0.001 0.000 0.296 99 G HA3 0.267 4.227 3.960 -0.001 0.000 0.296 99 G C -0.448 174.489 174.900 0.062 0.000 1.513 99 G CA -0.572 44.577 45.100 0.083 0.000 0.851 99 G HN 0.689 nan 8.290 nan 0.000 0.548 100 F N -0.118 119.779 119.950 -0.088 0.000 2.661 100 F HA 0.544 5.071 4.527 -0.000 0.000 0.298 100 F C 0.460 176.096 175.800 -0.272 0.000 1.137 100 F CA 0.084 58.024 58.000 -0.100 0.000 1.454 100 F CB 0.311 39.297 39.000 -0.024 0.000 1.103 100 F HN 0.193 nan 8.300 nan 0.000 0.577 101 L N 1.716 122.365 121.223 -0.957 0.000 2.470 101 L HA 0.395 4.735 4.340 -0.001 0.000 0.256 101 L C -0.304 176.247 176.870 -0.531 0.000 1.357 101 L CA -0.146 53.983 54.840 -1.185 0.000 0.902 101 L CB 1.175 42.361 42.059 -1.455 0.000 1.121 101 L HN 0.224 nan 8.230 nan 0.000 0.507 102 L N 0.138 121.210 121.223 -0.252 0.000 2.547 102 L HA 0.219 4.558 4.340 -0.001 0.000 0.218 102 L C 0.948 178.049 176.870 0.386 0.000 1.048 102 L CA 0.291 55.124 54.840 -0.010 0.000 0.859 102 L CB -0.085 41.883 42.059 -0.152 0.000 1.128 102 L HN 0.266 nan 8.230 nan 0.000 0.483 103 F N 1.334 121.628 119.950 0.574 0.000 2.802 103 F HA 0.022 4.548 4.527 -0.000 0.000 0.300 103 F C 1.781 177.868 175.800 0.478 0.000 1.168 103 F CA -0.062 58.282 58.000 0.573 0.000 1.433 103 F CB -0.859 38.325 39.000 0.308 0.000 1.115 103 F HN 0.315 nan 8.300 nan 0.000 0.582 104 N N -1.218 117.853 118.700 0.618 0.000 2.184 104 N HA -0.072 4.667 4.740 -0.001 0.000 0.206 104 N C -0.370 175.349 175.510 0.348 0.000 1.151 104 N CA -0.135 53.171 53.050 0.427 0.000 0.878 104 N CB -0.489 38.271 38.487 0.456 0.000 1.014 104 N HN 0.206 nan 8.380 nan 0.000 0.512 105 Y N 2.791 123.229 120.300 0.230 0.000 2.518 105 Y HA 0.352 4.901 4.550 -0.000 0.000 0.344 105 Y C 1.058 177.038 175.900 0.134 0.000 0.982 105 Y CA -0.946 57.225 58.100 0.119 0.000 1.234 105 Y CB 0.831 39.321 38.460 0.050 0.000 1.114 105 Y HN -0.242 nan 8.280 nan 0.000 0.515 106 K N 4.416 124.710 120.400 -0.177 0.000 2.089 106 K HA -0.152 4.168 4.320 -0.001 0.000 0.210 106 K C -0.841 175.608 176.600 -0.251 0.000 1.048 106 K CA 1.541 57.738 56.287 -0.150 0.000 0.926 106 K CB -1.473 30.939 32.500 -0.147 0.000 0.714 106 K HN 0.546 nan 8.250 nan 0.000 0.448 107 P HA -0.080 nan 4.420 nan 0.000 0.223 107 P C 1.259 178.398 177.300 -0.267 0.000 1.144 107 P CA 0.946 63.839 63.100 -0.345 0.000 0.783 107 P CB 0.052 31.515 31.700 -0.395 0.000 0.771 108 L N -1.516 119.565 121.223 -0.236 0.000 2.416 108 L HA -0.016 4.324 4.340 -0.001 0.000 0.216 108 L C 1.704 178.089 176.870 -0.809 0.000 1.098 108 L CA 0.576 55.109 54.840 -0.511 0.000 0.840 108 L CB -0.626 41.204 42.059 -0.383 0.000 0.981 108 L HN -0.134 nan 8.230 nan 0.000 0.462 109 D N 0.060 120.198 120.400 -0.436 0.000 2.157 109 D HA -0.231 4.409 4.640 -0.001 0.000 0.191 109 D C 1.903 177.789 176.300 -0.689 0.000 1.004 109 D CA 2.135 55.757 54.000 -0.630 0.000 0.854 109 D CB -0.422 40.234 40.800 -0.240 0.000 0.936 109 D HN 0.325 nan 8.370 nan 0.000 0.446 110 T N -2.318 111.964 114.554 -0.453 0.000 3.272 110 T HA 0.234 4.584 4.350 -0.001 0.000 0.250 110 T C 1.587 176.071 174.700 -0.360 0.000 1.082 110 T CA -0.070 61.825 62.100 -0.341 0.000 0.968 110 T CB -0.318 68.420 68.868 -0.216 0.000 1.015 110 T HN 0.158 nan 8.240 nan 0.000 0.563 111 I N -1.680 118.569 120.570 -0.535 0.000 4.124 111 I HA 0.307 4.477 4.170 -0.001 0.000 0.311 111 I C 0.293 176.161 176.117 -0.416 0.000 1.259 111 I CA -0.865 60.145 61.300 -0.484 0.000 1.315 111 I CB 0.349 37.998 38.000 -0.584 0.000 1.223 111 I HN 0.276 nan 8.210 nan 0.000 0.441 112 W N 2.865 123.952 121.300 -0.355 0.000 2.257 112 W HA -0.015 4.645 4.660 -0.001 0.000 0.337 112 W C 1.313 177.596 176.519 -0.394 0.000 1.321 112 W CA -0.302 56.821 57.345 -0.370 0.000 1.267 112 W CB 0.194 29.359 29.460 -0.493 0.000 1.187 112 W HN 0.029 nan 8.180 nan 0.000 0.565 113 N N 1.078 119.682 118.700 -0.161 0.000 2.397 113 N HA 0.090 4.830 4.740 -0.001 0.000 0.190 113 N C -0.206 175.110 175.510 -0.323 0.000 1.099 113 N CA 0.320 53.117 53.050 -0.422 0.000 0.876 113 N CB 0.456 38.273 38.487 -1.118 0.000 1.143 113 N HN 0.292 nan 8.380 nan 0.000 0.468 114 R N -0.084 120.270 120.500 -0.244 0.000 2.536 114 R HA 0.342 4.681 4.340 -0.001 0.000 0.269 114 R C -1.799 174.304 176.300 -0.328 0.000 1.113 114 R CA -0.202 55.760 56.100 -0.230 0.000 0.948 114 R CB 1.262 31.531 30.300 -0.052 0.000 1.237 114 R HN -0.199 nan 8.270 nan 0.000 0.441 115 S N 3.190 118.585 115.700 -0.509 0.000 2.519 115 S HA 0.591 5.061 4.470 -0.001 0.000 0.309 115 S C -1.428 172.802 174.600 -0.616 0.000 1.100 115 S CA -0.609 57.246 58.200 -0.575 0.000 1.059 115 S CB 0.857 63.605 63.200 -0.754 0.000 1.008 115 S HN 0.428 nan 8.310 nan 0.000 0.478 116 Y N 1.125 121.411 120.300 -0.023 0.000 2.485 116 Y HA 0.647 5.197 4.550 -0.001 0.000 0.345 116 Y C -0.754 175.248 175.900 0.170 0.000 0.998 116 Y CA -1.048 57.063 58.100 0.018 0.000 1.059 116 Y CB 1.528 40.014 38.460 0.043 0.000 1.234 116 Y HN 0.688 nan 8.280 nan 0.000 0.461 117 F N 3.879 123.872 119.950 0.071 0.000 2.553 117 F HA 0.521 5.048 4.527 -0.001 0.000 0.335 117 F C -1.494 174.397 175.800 0.151 0.000 1.148 117 F CA -0.792 57.266 58.000 0.097 0.000 0.963 117 F CB 0.706 39.620 39.000 -0.144 0.000 1.217 117 F HN 0.344 nan 8.300 nan 0.000 0.441 118 L N 5.359 126.459 121.223 -0.205 0.000 2.367 118 L HA 0.400 4.740 4.340 -0.001 0.000 0.275 118 L C 0.008 176.857 176.870 -0.034 0.000 1.129 118 L CA 0.066 54.870 54.840 -0.060 0.000 0.839 118 L CB 1.197 43.210 42.059 -0.077 0.000 1.133 118 L HN 0.577 nan 8.230 nan 0.000 0.453 119 T N 4.330 118.993 114.554 0.182 0.000 2.824 119 T HA 0.624 4.973 4.350 -0.001 0.000 0.282 119 T C -0.805 174.003 174.700 0.180 0.000 0.993 119 T CA -0.348 61.910 62.100 0.263 0.000 0.967 119 T CB 1.876 70.987 68.868 0.405 0.000 0.960 119 T HN 0.228 nan 8.240 nan 0.000 0.441 120 I N 4.215 124.890 120.570 0.174 0.000 2.686 120 I HA 0.522 4.692 4.170 -0.001 0.000 0.295 120 I C -2.478 173.769 176.117 0.217 0.000 1.114 120 I CA -2.379 59.009 61.300 0.145 0.000 1.038 120 I CB 2.069 40.120 38.000 0.086 0.000 1.238 120 I HN 0.398 nan 8.210 nan 0.000 0.420 121 P HA 0.045 nan 4.420 nan 0.000 0.270 121 P C 0.008 177.385 177.300 0.127 0.000 1.227 121 P CA 0.174 63.387 63.100 0.187 0.000 0.788 121 P CB 0.284 32.047 31.700 0.105 0.000 0.926 122 Y N 1.584 121.832 120.300 -0.088 0.000 2.145 122 Y HA -0.274 4.276 4.550 -0.001 0.000 0.286 122 Y C 1.824 177.531 175.900 -0.322 0.000 1.145 122 Y CA 1.992 59.747 58.100 -0.576 0.000 1.148 122 Y CB -0.479 37.557 38.460 -0.707 0.000 0.981 122 Y HN 0.347 nan 8.280 nan 0.000 0.507 123 E N 0.230 120.237 120.200 -0.320 0.000 2.077 123 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 123 E C 2.054 178.466 176.600 -0.314 0.000 0.989 123 E CA 1.520 57.712 56.400 -0.346 0.000 0.800 123 E CB -0.337 29.305 29.700 -0.095 0.000 0.746 123 E HN 0.521 nan 8.360 nan 0.000 0.452 124 E N 0.212 120.301 120.200 -0.186 0.000 2.107 124 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 124 E C 1.893 178.391 176.600 -0.169 0.000 0.982 124 E CA 0.928 57.246 56.400 -0.136 0.000 0.809 124 E CB -0.537 29.132 29.700 -0.053 0.000 0.756 124 E HN 0.333 nan 8.360 nan 0.000 0.459 125 C N 0.370 119.564 119.300 -0.176 0.000 2.446 125 C HA 0.038 4.498 4.460 -0.001 0.000 0.277 125 C C 2.590 177.352 174.990 -0.380 0.000 1.275 125 C CA 1.360 60.309 59.018 -0.115 0.000 1.727 125 C CB -0.881 26.941 27.740 0.136 0.000 2.010 125 C HN 0.483 nan 8.230 nan 0.000 0.486 126 K N 0.178 120.113 120.400 -0.774 0.000 2.097 126 K HA -0.155 4.164 4.320 -0.001 0.000 0.205 126 K C 2.547 178.728 176.600 -0.700 0.000 1.050 126 K CA 1.228 56.706 56.287 -1.347 0.000 0.938 126 K CB -0.379 31.302 32.500 -1.364 0.000 0.718 126 K HN 0.521 nan 8.250 nan 0.000 0.442 127 R N 0.609 120.842 120.500 -0.444 0.000 2.062 127 R HA -0.095 4.245 4.340 -0.001 0.000 0.231 127 R C 2.308 178.489 176.300 -0.199 0.000 1.136 127 R CA 1.486 57.425 56.100 -0.269 0.000 0.948 127 R CB -0.055 30.128 30.300 -0.195 0.000 0.845 127 R HN 0.148 nan 8.270 nan 0.000 0.430 128 R N -0.086 120.312 120.500 -0.169 0.000 2.083 128 R HA -0.182 4.157 4.340 -0.001 0.000 0.237 128 R C 2.448 178.700 176.300 -0.080 0.000 1.137 128 R CA 1.840 57.879 56.100 -0.102 0.000 0.951 128 R CB -0.453 29.806 30.300 -0.068 0.000 0.851 128 R HN 0.124 nan 8.270 nan 0.000 0.434 129 R N 1.330 121.766 120.500 -0.108 0.000 2.117 129 R HA -0.148 4.192 4.340 -0.001 0.000 0.243 129 R C 2.138 178.449 176.300 0.019 0.000 1.143 129 R CA 2.203 58.296 56.100 -0.012 0.000 0.968 129 R CB -0.371 29.847 30.300 -0.135 0.000 0.863 129 R HN 0.315 nan 8.270 nan 0.000 0.444 130 S N -1.611 114.031 115.700 -0.097 0.000 2.515 130 S HA -0.082 4.387 4.470 -0.001 0.000 0.231 130 S C 1.618 176.195 174.600 -0.038 0.000 0.987 130 S CA 0.913 59.076 58.200 -0.062 0.000 0.936 130 S CB -0.365 62.765 63.200 -0.116 0.000 0.766 130 S HN 0.561 nan 8.310 nan 0.000 0.528 131 T N -1.202 113.324 114.554 -0.047 0.000 3.129 131 T HA 0.245 4.594 4.350 -0.001 0.000 0.251 131 T C 0.556 175.217 174.700 -0.065 0.000 1.117 131 T CA -0.372 61.695 62.100 -0.054 0.000 1.034 131 T CB -0.227 68.605 68.868 -0.061 0.000 0.968 131 T HN 0.389 nan 8.240 nan 0.000 0.526 132 R N 0.942 121.409 120.500 -0.055 0.000 2.387 132 R HA 0.570 4.909 4.340 -0.001 0.000 0.314 132 R C -1.539 174.678 176.300 -0.139 0.000 0.958 132 R CA -0.631 55.369 56.100 -0.166 0.000 0.846 132 R CB 1.595 31.719 30.300 -0.292 0.000 1.147 132 R HN 0.098 nan 8.270 nan 0.000 0.447 133 V N 6.258 126.060 119.914 -0.187 0.000 2.368 133 V HA 0.236 4.356 4.120 -0.001 0.000 0.266 133 V C -0.406 175.568 176.094 -0.199 0.000 1.045 133 V CA -0.405 61.834 62.300 -0.103 0.000 0.899 133 V CB 0.119 31.892 31.823 -0.085 0.000 1.006 133 V HN 0.650 nan 8.190 nan 0.000 0.470 134 Y N 2.772 123.000 120.300 -0.120 0.000 2.356 134 Y HA 0.609 5.159 4.550 -0.001 0.000 0.341 134 Y C 0.541 176.336 175.900 -0.175 0.000 1.343 134 Y CA -0.692 57.306 58.100 -0.169 0.000 1.570 134 Y CB 0.724 39.051 38.460 -0.221 0.000 1.558 134 Y HN 0.526 nan 8.280 nan 0.000 0.557 135 Q N 2.149 121.920 119.800 -0.049 0.000 2.374 135 Q HA 0.362 4.702 4.340 -0.001 0.000 0.250 135 Q C -2.990 172.915 176.000 -0.157 0.000 0.918 135 Q CA -1.971 53.776 55.803 -0.094 0.000 0.778 135 Q CB 1.047 29.735 28.738 -0.083 0.000 1.328 135 Q HN 0.357 nan 8.270 nan 0.000 0.445 136 P HA 0.287 nan 4.420 nan 0.000 0.269 136 P C -2.521 174.695 177.300 -0.140 0.000 1.209 136 P CA -1.071 61.966 63.100 -0.106 0.000 0.776 136 P CB 0.174 31.840 31.700 -0.057 0.000 0.876 137 P HA 0.064 nan 4.420 nan 0.000 0.269 137 P C -0.484 176.723 177.300 -0.155 0.000 1.215 137 P CA 0.204 63.265 63.100 -0.065 0.000 0.780 137 P CB 0.198 31.877 31.700 -0.035 0.000 0.898 138 D N 0.643 120.972 120.400 -0.118 0.000 2.434 138 D HA 0.038 4.678 4.640 -0.001 0.000 0.252 138 D C 0.792 177.046 176.300 -0.076 0.000 1.185 138 D CA 0.518 54.407 54.000 -0.184 0.000 0.886 138 D CB 0.131 40.950 40.800 0.030 0.000 1.148 138 D HN 0.281 nan 8.370 nan 0.000 0.483 139 S N 2.736 118.371 115.700 -0.109 0.000 2.606 139 S HA 0.339 4.809 4.470 -0.001 0.000 0.257 139 S C -2.453 172.265 174.600 0.197 0.000 1.327 139 S CA -1.195 57.049 58.200 0.073 0.000 0.984 139 S CB 0.400 63.695 63.200 0.157 0.000 0.941 139 S HN 0.093 nan 8.310 nan 0.000 0.576 140 P HA 0.312 nan 4.420 nan 0.000 0.271 140 P C 0.707 178.192 177.300 0.309 0.000 1.233 140 P CA 1.042 64.260 63.100 0.197 0.000 0.764 140 P CB 0.225 32.007 31.700 0.136 0.000 0.825 141 G N 2.503 111.472 108.800 0.282 0.000 2.160 141 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.251 141 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.251 141 G C 0.680 175.767 174.900 0.312 0.000 1.008 141 G CA 0.232 45.518 45.100 0.310 0.000 0.724 141 G HN 0.514 nan 8.290 nan 0.000 0.514 142 Y N -0.243 120.136 120.300 0.131 0.000 2.200 142 Y HA 0.151 4.701 4.550 -0.000 0.000 0.290 142 Y C 2.330 178.164 175.900 -0.109 0.000 1.137 142 Y CA 1.997 60.024 58.100 -0.123 0.000 1.163 142 Y CB -0.429 38.034 38.460 0.005 0.000 0.988 142 Y HN 0.336 nan 8.280 nan 0.000 0.518 143 F N 1.249 121.189 119.950 -0.018 0.000 2.069 143 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 143 F C 2.091 177.893 175.800 0.003 0.000 1.113 143 F CA 2.432 60.407 58.000 -0.042 0.000 1.214 143 F CB -0.503 38.510 39.000 0.020 0.000 0.978 143 F HN 0.083 nan 8.300 nan 0.000 0.474 144 D N -0.606 119.837 120.400 0.072 0.000 2.234 144 D HA -0.033 4.607 4.640 -0.001 0.000 0.205 144 D C 2.343 178.620 176.300 -0.037 0.000 0.962 144 D CA 1.275 55.307 54.000 0.053 0.000 0.855 144 D CB -0.566 40.347 40.800 0.187 0.000 0.951 144 D HN 0.478 nan 8.370 nan 0.000 0.500 145 G N -0.951 107.753 108.800 -0.159 0.000 2.492 145 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.214 145 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.214 145 G C 1.383 175.999 174.900 -0.473 0.000 1.147 145 G CA 0.472 45.428 45.100 -0.241 0.000 0.809 145 G HN 0.285 nan 8.290 nan 0.000 0.533 146 H N -1.578 116.979 119.070 -0.856 0.000 2.176 146 H HA 0.227 4.783 4.556 -0.000 0.000 0.228 146 H C 2.360 177.373 175.328 -0.524 0.000 0.879 146 H CA 0.652 56.265 56.048 -0.725 0.000 1.027 146 H CB 0.102 29.205 29.762 -1.097 0.000 1.356 146 H HN -0.048 nan 8.280 nan 0.000 0.425 147 V N 0.869 120.380 119.914 -0.671 0.000 2.220 147 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 147 V C 2.357 178.249 176.094 -0.337 0.000 1.049 147 V CA 2.258 64.280 62.300 -0.463 0.000 1.003 147 V CB -0.860 30.770 31.823 -0.321 0.000 0.634 147 V HN 0.569 nan 8.190 nan 0.000 0.444 148 W N 1.282 122.183 121.300 -0.666 0.000 2.355 148 W HA -0.041 4.619 4.660 -0.001 0.000 0.309 148 W C -1.047 175.390 176.519 -0.136 0.000 1.206 148 W CA 0.906 58.025 57.345 -0.376 0.000 1.284 148 W CB -1.118 28.108 29.460 -0.389 0.000 1.145 148 W HN 0.289 nan 8.180 nan 0.000 0.502 152 L N 1.892 122.743 121.223 -0.620 0.000 2.079 152 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 152 L C 2.366 179.020 176.870 -0.361 0.000 1.081 152 L CA 2.351 56.842 54.840 -0.582 0.000 0.752 152 L CB -0.406 41.428 42.059 -0.376 0.000 0.896 152 L HN 0.298 nan 8.230 nan 0.000 0.433 153 K N -0.608 119.657 120.400 -0.226 0.000 2.148 153 K HA -0.241 4.078 4.320 -0.001 0.000 0.204 153 K C 2.282 178.839 176.600 -0.072 0.000 1.050 153 K CA 1.214 57.426 56.287 -0.125 0.000 0.942 153 K CB -0.162 32.292 32.500 -0.076 0.000 0.724 153 K HN 0.182 nan 8.250 nan 0.000 0.446 154 Y N 1.237 121.401 120.300 -0.227 0.000 2.220 154 Y HA -0.040 4.510 4.550 -0.000 0.000 0.291 154 Y C 1.862 177.633 175.900 -0.215 0.000 1.129 154 Y CA 1.128 59.128 58.100 -0.166 0.000 1.161 154 Y CB -0.060 38.341 38.460 -0.098 0.000 0.997 154 Y HN -0.049 nan 8.280 nan 0.000 0.522 155 R N 0.689 120.890 120.500 -0.499 0.000 2.127 155 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 155 R C 2.235 178.282 176.300 -0.422 0.000 1.134 155 R CA 1.593 57.323 56.100 -0.617 0.000 0.975 155 R CB -0.745 29.138 30.300 -0.695 0.000 0.865 155 R HN 0.589 nan 8.270 nan 0.000 0.447 156 Q N 0.291 119.909 119.800 -0.302 0.000 2.137 156 Q HA -0.033 4.307 4.340 -0.001 0.000 0.198 156 Q C 0.062 175.961 176.000 -0.167 0.000 0.960 156 Q CA 0.700 56.377 55.803 -0.210 0.000 0.847 156 Q CB 0.375 29.018 28.738 -0.158 0.000 0.915 156 Q HN 0.385 nan 8.270 nan 0.000 0.448 160 D N 1.070 121.374 120.400 -0.161 0.000 2.289 160 D HA 0.031 4.670 4.640 -0.001 0.000 0.207 160 D C 0.743 176.944 176.300 -0.165 0.000 0.966 160 D CA 0.262 54.186 54.000 -0.126 0.000 0.868 160 D CB 0.666 41.420 40.800 -0.075 0.000 0.943 160 D HN 0.281 nan 8.370 nan 0.000 0.514 161 I N 2.505 122.903 120.570 -0.286 0.000 3.076 161 I HA -0.185 3.984 4.170 -0.001 0.000 0.321 161 I C 2.018 177.913 176.117 -0.370 0.000 1.216 161 I CA 0.729 61.718 61.300 -0.519 0.000 1.460 161 I CB 0.656 38.096 38.000 -0.934 0.000 1.313 161 I HN 0.083 nan 8.210 nan 0.000 0.546 162 T N 2.551 116.987 114.554 -0.198 0.000 3.040 162 T HA 0.019 4.368 4.350 -0.001 0.000 0.252 162 T C 0.290 175.000 174.700 0.017 0.000 1.064 162 T CA -0.554 61.525 62.100 -0.035 0.000 1.110 162 T CB -0.032 68.890 68.868 0.089 0.000 0.921 162 T HN 0.675 nan 8.240 nan 0.000 0.480 163 W N 1.436 122.694 121.300 -0.069 0.000 2.030 163 W HA 0.660 5.320 4.660 -0.001 0.000 0.412 163 W C 0.033 176.471 176.519 -0.136 0.000 1.715 163 W CA -1.234 56.058 57.345 -0.088 0.000 1.895 163 W CB 0.445 29.861 29.460 -0.074 0.000 1.381 163 W HN 0.023 nan 8.180 nan 0.000 0.717 164 E N 1.048 121.287 120.200 0.065 0.000 2.115 164 E HA 0.338 4.687 4.350 -0.001 0.000 0.282 164 E C -1.451 175.033 176.600 -0.195 0.000 0.987 164 E CA -0.576 55.761 56.400 -0.104 0.000 0.797 164 E CB 1.135 30.815 29.700 -0.033 0.000 1.086 164 E HN 0.413 nan 8.360 nan 0.000 0.397 165 V N 5.309 124.986 119.914 -0.395 0.000 2.398 165 V HA 0.173 4.293 4.120 -0.001 0.000 0.286 165 V C -0.053 175.774 176.094 -0.445 0.000 1.026 165 V CA -0.805 61.160 62.300 -0.559 0.000 0.868 165 V CB 1.697 33.005 31.823 -0.859 0.000 0.982 165 V HN 0.506 nan 8.190 nan 0.000 0.443 166 V N 6.258 125.952 119.914 -0.366 0.000 2.372 166 V HA 0.250 4.370 4.120 -0.001 0.000 0.261 166 V C -0.419 175.642 176.094 -0.056 0.000 1.055 166 V CA -0.526 61.705 62.300 -0.115 0.000 0.930 166 V CB -0.088 31.735 31.823 0.001 0.000 1.031 166 V HN 0.682 nan 8.190 nan 0.000 0.479 167 Y N 5.411 125.790 120.300 0.132 0.000 2.402 167 Y HA 0.398 4.948 4.550 -0.001 0.000 0.333 167 Y C 0.438 176.456 175.900 0.197 0.000 1.076 167 Y CA -0.059 58.163 58.100 0.203 0.000 1.299 167 Y CB 0.449 38.995 38.460 0.142 0.000 1.197 167 Y HN 0.433 nan 8.280 nan 0.000 0.517 168 L N 3.151 124.560 121.223 0.309 0.000 2.334 168 L HA 0.367 4.707 4.340 -0.001 0.000 0.272 168 L C -0.279 176.711 176.870 0.201 0.000 1.020 168 L CA -1.040 53.927 54.840 0.212 0.000 0.812 168 L CB 1.360 43.507 42.059 0.146 0.000 1.264 168 L HN 0.503 nan 8.230 nan 0.000 0.439 169 D N 1.091 121.579 120.400 0.146 0.000 2.396 169 D HA 0.160 4.799 4.640 -0.001 0.000 0.225 169 D C 0.929 177.287 176.300 0.096 0.000 1.121 169 D CA -0.177 53.899 54.000 0.128 0.000 0.853 169 D CB 1.903 42.766 40.800 0.104 0.000 1.043 169 D HN 0.688 nan 8.370 nan 0.000 0.500 170 G N 2.322 111.180 108.800 0.095 0.000 2.625 170 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.214 170 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.214 170 G C 1.370 176.300 174.900 0.050 0.000 1.132 170 G CA 1.165 46.303 45.100 0.064 0.000 0.782 170 G HN 0.565 nan 8.290 nan 0.000 0.538 171 T N -2.019 112.569 114.554 0.056 0.000 3.067 171 T HA 0.234 4.583 4.350 -0.001 0.000 0.257 171 T C 1.314 176.035 174.700 0.036 0.000 1.105 171 T CA -0.009 62.115 62.100 0.041 0.000 1.104 171 T CB 0.226 69.120 68.868 0.045 0.000 0.925 171 T HN 0.161 nan 8.240 nan 0.000 0.498 172 K N 1.680 122.106 120.400 0.044 0.000 2.181 172 K HA 0.246 4.566 4.320 -0.001 0.000 0.239 172 K C 0.606 177.225 176.600 0.032 0.000 1.073 172 K CA -0.146 56.164 56.287 0.039 0.000 0.839 172 K CB 0.046 32.574 32.500 0.047 0.000 1.116 172 K HN 0.254 nan 8.250 nan 0.000 0.518 173 S N 0.153 115.872 115.700 0.032 0.000 2.572 173 S HA -0.059 4.411 4.470 -0.001 0.000 0.279 173 S C 1.161 175.781 174.600 0.034 0.000 1.341 173 S CA -0.079 58.138 58.200 0.028 0.000 1.043 173 S CB 0.992 64.209 63.200 0.028 0.000 0.887 173 S HN 0.630 nan 8.310 nan 0.000 0.516 174 E N 1.936 122.150 120.200 0.025 0.000 2.106 174 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 174 E C 1.710 178.343 176.600 0.055 0.000 0.984 174 E CA 1.640 58.056 56.400 0.026 0.000 0.806 174 E CB -0.094 29.605 29.700 -0.001 0.000 0.750 174 E HN 0.920 nan 8.360 nan 0.000 0.458 175 E N -0.057 120.174 120.200 0.052 0.000 2.158 175 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 175 E C 1.512 178.197 176.600 0.143 0.000 0.982 175 E CA 1.165 57.628 56.400 0.105 0.000 0.823 175 E CB -0.099 29.634 29.700 0.055 0.000 0.766 175 E HN 0.120 nan 8.360 nan 0.000 0.468 176 D N 1.039 121.487 120.400 0.081 0.000 2.117 176 D HA -0.097 4.542 4.640 -0.001 0.000 0.197 176 D C 1.939 178.271 176.300 0.054 0.000 0.987 176 D CA 0.930 54.966 54.000 0.060 0.000 0.829 176 D CB -0.079 40.747 40.800 0.043 0.000 0.961 176 D HN 0.190 nan 8.370 nan 0.000 0.460 177 L N -0.442 120.820 121.223 0.065 0.000 2.093 177 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 177 L C 2.179 179.072 176.870 0.038 0.000 1.085 177 L CA 0.593 55.459 54.840 0.043 0.000 0.755 177 L CB -0.319 41.767 42.059 0.046 0.000 0.904 177 L HN 0.045 nan 8.230 nan 0.000 0.435 178 F N 0.583 120.503 119.950 -0.049 0.000 2.134 178 F HA -0.202 4.324 4.527 -0.000 0.000 0.299 178 F C 2.099 177.883 175.800 -0.027 0.000 1.097 178 F CA 1.504 59.465 58.000 -0.064 0.000 1.264 178 F CB -0.250 38.693 39.000 -0.094 0.000 1.001 178 F HN -0.130 nan 8.300 nan 0.000 0.479 179 L N 0.105 121.193 121.223 -0.226 0.000 2.093 179 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 179 L C 2.689 179.470 176.870 -0.149 0.000 1.085 179 L CA 1.718 56.411 54.840 -0.245 0.000 0.755 179 L CB -0.855 41.179 42.059 -0.041 0.000 0.904 179 L HN 0.309 nan 8.230 nan 0.000 0.435 180 Q N -0.040 119.706 119.800 -0.090 0.000 2.050 180 Q HA -0.191 4.149 4.340 -0.001 0.000 0.202 180 Q C 2.206 178.158 176.000 -0.080 0.000 0.980 180 Q CA 2.022 57.795 55.803 -0.051 0.000 0.840 180 Q CB 0.068 28.797 28.738 -0.014 0.000 0.898 180 Q HN 0.348 nan 8.270 nan 0.000 0.424 181 V N 0.064 119.873 119.914 -0.175 0.000 2.379 181 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 181 V C 1.965 177.980 176.094 -0.132 0.000 1.044 181 V CA 1.842 63.981 62.300 -0.268 0.000 1.036 181 V CB -0.827 30.707 31.823 -0.481 0.000 0.664 181 V HN 0.467 nan 8.190 nan 0.000 0.453 182 Y N 1.202 121.259 120.300 -0.405 0.000 2.165 182 Y HA -0.288 4.262 4.550 -0.001 0.000 0.286 182 Y C 2.646 178.416 175.900 -0.217 0.000 1.155 182 Y CA 2.105 59.961 58.100 -0.408 0.000 1.164 182 Y CB 0.124 38.097 38.460 -0.812 0.000 0.978 182 Y HN 0.359 nan 8.280 nan 0.000 0.513 183 E N -0.345 119.763 120.200 -0.153 0.000 2.031 183 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 183 E C 1.812 178.341 176.600 -0.117 0.000 0.994 183 E CA 1.309 57.615 56.400 -0.156 0.000 0.800 183 E CB -0.305 29.351 29.700 -0.072 0.000 0.752 183 E HN 0.421 nan 8.360 nan 0.000 0.447 184 D N 0.690 121.069 120.400 -0.035 0.000 2.158 184 D HA -0.168 4.472 4.640 -0.001 0.000 0.197 184 D C 1.760 178.079 176.300 0.031 0.000 0.995 184 D CA 0.743 54.766 54.000 0.039 0.000 0.846 184 D CB -0.041 40.854 40.800 0.158 0.000 0.941 184 D HN 0.009 nan 8.370 nan 0.000 0.456 185 L N 0.186 121.413 121.223 0.007 0.000 2.275 185 L HA 0.033 4.372 4.340 -0.001 0.000 0.215 185 L C 2.023 178.780 176.870 -0.188 0.000 1.119 185 L CA 0.957 55.780 54.840 -0.027 0.000 0.790 185 L CB -0.177 41.891 42.059 0.015 0.000 0.919 185 L HN 0.232 nan 8.230 nan 0.000 0.443 186 I N -2.247 118.191 120.570 -0.220 0.000 3.462 186 I HA -0.072 4.098 4.170 -0.001 0.000 0.290 186 I C 1.248 177.272 176.117 -0.156 0.000 1.236 186 I CA 0.208 61.367 61.300 -0.235 0.000 1.418 186 I CB -0.060 37.761 38.000 -0.299 0.000 1.102 186 I HN 0.173 nan 8.210 nan 0.000 0.441 187 Q N 0.938 120.672 119.800 -0.110 0.000 2.253 187 Q HA 0.059 4.399 4.340 -0.001 0.000 0.210 187 Q C 0.925 176.903 176.000 -0.037 0.000 0.907 187 Q CA 0.288 56.055 55.803 -0.061 0.000 0.948 187 Q CB 0.417 29.134 28.738 -0.035 0.000 1.033 187 Q HN 0.358 nan 8.270 nan 0.000 0.471 188 E N -0.784 119.373 120.200 -0.072 0.000 2.489 188 E HA 0.106 4.456 4.350 -0.001 0.000 0.208 188 E C 1.373 177.875 176.600 -0.163 0.000 0.814 188 E CA 0.150 56.524 56.400 -0.043 0.000 1.348 188 E CB 0.477 30.206 29.700 0.048 0.000 1.334 188 E HN 0.275 nan 8.360 nan 0.000 0.672 189 L N 0.818 121.881 121.223 -0.267 0.000 2.270 189 L HA 0.127 4.466 4.340 -0.001 0.000 0.210 189 L C 2.417 179.200 176.870 -0.145 0.000 1.104 189 L CA 0.762 55.428 54.840 -0.290 0.000 0.804 189 L CB -0.266 41.607 42.059 -0.310 0.000 0.937 189 L HN 0.025 nan 8.230 nan 0.000 0.450 190 A N 0.576 123.328 122.820 -0.113 0.000 1.908 190 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 190 A C 1.927 179.485 177.584 -0.044 0.000 1.181 190 A CA 1.454 53.449 52.037 -0.071 0.000 0.627 190 A CB -0.318 18.646 19.000 -0.060 0.000 0.818 190 A HN 0.305 nan 8.150 nan 0.000 0.445 191 K N 0.029 120.409 120.400 -0.033 0.000 2.630 191 K HA 0.071 4.391 4.320 -0.001 0.000 0.204 191 K C -0.089 176.513 176.600 0.002 0.000 1.024 191 K CA 0.121 56.404 56.287 -0.007 0.000 1.157 191 K CB 0.037 32.544 32.500 0.012 0.000 0.899 191 K HN 0.492 nan 8.250 nan 0.000 0.501 192 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 192 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 192 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481