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 2p7p_1_D DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSXXXXXX XSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLKR YH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 I N 2.187 122.751 120.570 -0.010 0.000 2.496 2 I HA 0.195 4.363 4.170 -0.002 0.000 0.285 2 I C 0.866 176.979 176.117 -0.006 0.000 1.080 2 I CA 0.212 61.506 61.300 -0.011 0.000 1.404 2 I CB 0.996 38.984 38.000 -0.020 0.000 1.403 2 I HN 0.878 nan 8.210 nan 0.000 0.539 3 S N 3.950 119.651 115.700 0.000 0.000 2.425 3 S HA 0.281 4.750 4.470 -0.002 0.000 0.225 3 S C 0.937 175.541 174.600 0.006 0.000 1.024 3 S CA 0.641 58.845 58.200 0.007 0.000 0.951 3 S CB 0.392 63.601 63.200 0.015 0.000 0.796 3 S HN 1.002 nan 8.310 nan 0.000 0.498 4 G N 0.527 109.329 108.800 0.002 0.000 2.356 4 G HA2 0.275 4.234 3.960 -0.002 0.000 0.266 4 G HA3 0.275 4.234 3.960 -0.002 0.000 0.266 4 G C -1.983 172.913 174.900 -0.006 0.000 1.312 4 G CA -0.954 44.146 45.100 -0.000 0.000 0.922 4 G HN 0.198 nan 8.290 nan 0.000 0.480 5 L N 1.240 122.462 121.223 -0.002 0.000 2.331 5 L HA 0.697 5.035 4.340 -0.002 0.000 0.278 5 L C 1.571 178.462 176.870 0.035 0.000 1.106 5 L CA 1.109 55.940 54.840 -0.014 0.000 0.824 5 L CB 1.536 43.584 42.059 -0.019 0.000 1.142 5 L HN 0.764 nan 8.230 nan 0.000 0.443 6 S N 3.733 119.439 115.700 0.010 0.000 2.370 6 S HA 0.177 4.645 4.470 -0.002 0.000 0.214 6 S C 0.127 174.838 174.600 0.186 0.000 1.033 6 S CA 0.688 58.973 58.200 0.141 0.000 0.941 6 S CB -0.101 63.181 63.200 0.137 0.000 0.886 6 S HN 0.904 nan 8.310 nan 0.000 0.521 7 H N -1.502 117.446 119.070 -0.203 0.000 2.935 7 H HA 0.414 4.969 4.556 -0.001 0.000 0.297 7 H C -1.738 173.402 175.328 -0.315 0.000 1.423 7 H CA -0.940 54.888 56.048 -0.366 0.000 1.161 7 H CB -0.027 29.091 29.762 -1.074 0.000 1.841 7 H HN 0.271 nan 8.280 nan 0.000 0.506 8 I N 1.598 122.028 120.570 -0.233 0.000 2.436 8 I HA 0.286 4.455 4.170 -0.002 0.000 0.289 8 I C -0.351 175.694 176.117 -0.121 0.000 1.010 8 I CA -0.505 60.671 61.300 -0.207 0.000 1.098 8 I CB 2.177 40.107 38.000 -0.118 0.000 1.266 8 I HN 0.493 nan 8.210 nan 0.000 0.434 9 T N 7.205 121.693 114.554 -0.110 0.000 2.771 9 T HA 0.600 4.948 4.350 -0.002 0.000 0.281 9 T C -0.258 174.431 174.700 -0.018 0.000 0.982 9 T CA -0.416 61.669 62.100 -0.025 0.000 0.978 9 T CB 0.919 69.790 68.868 0.006 0.000 0.930 9 T HN 0.265 nan 8.240 nan 0.000 0.447 10 L N 3.963 125.198 121.223 0.019 0.000 2.334 10 L HA 0.604 4.942 4.340 -0.002 0.000 0.276 10 L C -0.458 176.492 176.870 0.134 0.000 1.014 10 L CA -1.278 53.560 54.840 -0.003 0.000 0.815 10 L CB 1.503 43.490 42.059 -0.120 0.000 1.268 10 L HN 0.368 nan 8.230 nan 0.000 0.428 11 I N 3.857 124.564 120.570 0.228 0.000 2.336 11 I HA 0.462 4.630 4.170 -0.002 0.000 0.292 11 I C 0.092 176.368 176.117 0.266 0.000 0.991 11 I CA -0.502 60.923 61.300 0.208 0.000 1.227 11 I CB 1.558 39.651 38.000 0.155 0.000 1.366 11 I HN 0.301 nan 8.210 nan 0.000 0.466 12 V N 3.910 123.946 119.914 0.203 0.000 3.040 12 V HA 0.579 4.698 4.120 -0.002 0.000 0.312 12 V C 0.597 176.769 176.094 0.131 0.000 1.115 12 V CA -0.881 61.534 62.300 0.192 0.000 0.998 12 V CB 2.005 33.958 31.823 0.216 0.000 1.042 12 V HN 0.804 nan 8.190 nan 0.000 0.433 13 K N 0.202 120.668 120.400 0.110 0.000 2.211 13 K HA 0.224 4.542 4.320 -0.002 0.000 0.201 13 K C 0.251 176.893 176.600 0.069 0.000 1.052 13 K CA 0.798 57.130 56.287 0.075 0.000 0.973 13 K CB 0.314 32.846 32.500 0.054 0.000 0.766 13 K HN 0.670 nan 8.250 nan 0.000 0.466 14 D N 0.859 121.309 120.400 0.084 0.000 2.469 14 D HA 0.177 4.816 4.640 -0.002 0.000 0.251 14 D C 0.677 177.042 176.300 0.108 0.000 1.173 14 D CA -0.428 53.614 54.000 0.069 0.000 0.882 14 D CB 1.418 42.236 40.800 0.029 0.000 1.129 14 D HN 0.077 nan 8.370 nan 0.000 0.549 15 L N 2.991 124.278 121.223 0.107 0.000 2.046 15 L HA -0.154 4.184 4.340 -0.002 0.000 0.208 15 L C 1.932 178.895 176.870 0.155 0.000 1.077 15 L CA 0.745 55.670 54.840 0.141 0.000 0.747 15 L CB -0.226 41.902 42.059 0.114 0.000 0.896 15 L HN 0.365 nan 8.230 nan 0.000 0.432 16 N N 0.345 119.112 118.700 0.112 0.000 2.120 16 N HA -0.162 4.577 4.740 -0.002 0.000 0.188 16 N C 1.753 177.342 175.510 0.131 0.000 1.024 16 N CA 1.224 54.341 53.050 0.112 0.000 0.852 16 N CB -0.135 38.393 38.487 0.068 0.000 1.003 16 N HN 0.372 nan 8.380 nan 0.000 0.424 17 K N 0.109 120.575 120.400 0.110 0.000 2.057 17 K HA 0.004 4.323 4.320 -0.002 0.000 0.206 17 K C 2.015 178.801 176.600 0.310 0.000 1.050 17 K CA 1.229 57.591 56.287 0.124 0.000 0.935 17 K CB -0.221 32.246 32.500 -0.055 0.000 0.715 17 K HN 0.110 nan 8.250 nan 0.000 0.439 18 T N 0.811 115.547 114.554 0.304 0.000 2.708 18 T HA -0.133 4.215 4.350 -0.002 0.000 0.266 18 T C 1.945 176.804 174.700 0.266 0.000 1.037 18 T CA 1.741 64.033 62.100 0.321 0.000 1.146 18 T CB -0.362 68.649 68.868 0.239 0.000 0.865 18 T HN 0.256 nan 8.240 nan 0.000 0.435 19 T N 1.936 116.623 114.554 0.222 0.000 2.665 19 T HA -0.128 4.221 4.350 -0.002 0.000 0.268 19 T C 2.304 177.092 174.700 0.145 0.000 1.035 19 T CA 1.371 63.583 62.100 0.188 0.000 1.151 19 T CB -0.549 68.520 68.868 0.336 0.000 0.862 19 T HN 0.446 nan 8.240 nan 0.000 0.438 20 A N 0.529 123.468 122.820 0.198 0.000 1.969 20 A HA 0.003 4.321 4.320 -0.002 0.000 0.218 20 A C 1.984 179.691 177.584 0.205 0.000 1.169 20 A CA 1.238 53.381 52.037 0.177 0.000 0.635 20 A CB -0.846 18.259 19.000 0.174 0.000 0.810 20 A HN 0.529 nan 8.150 nan 0.000 0.445 21 F N 0.732 120.755 119.950 0.122 0.000 2.075 21 F HA -0.120 4.405 4.527 -0.003 0.000 0.297 21 F C 1.842 177.663 175.800 0.036 0.000 1.113 21 F CA 1.802 59.857 58.000 0.092 0.000 1.218 21 F CB -0.318 38.734 39.000 0.087 0.000 0.984 21 F HN 0.135 nan 8.300 nan 0.000 0.472 22 L N -0.086 121.145 121.223 0.014 0.000 2.141 22 L HA -0.208 4.130 4.340 -0.002 0.000 0.209 22 L C 2.425 179.235 176.870 -0.100 0.000 1.094 22 L CA 1.365 56.120 54.840 -0.141 0.000 0.763 22 L CB -0.843 40.930 42.059 -0.477 0.000 0.908 22 L HN 0.276 nan 8.230 nan 0.000 0.437 23 Q N -0.446 119.309 119.800 -0.075 0.000 2.062 23 Q HA -0.105 4.234 4.340 -0.002 0.000 0.196 23 Q C 2.012 177.986 176.000 -0.044 0.000 0.967 23 Q CA 1.027 56.818 55.803 -0.020 0.000 0.832 23 Q CB -0.093 28.670 28.738 0.043 0.000 0.899 23 Q HN 0.452 nan 8.270 nan 0.000 0.442 24 N N 0.665 119.328 118.700 -0.062 0.000 2.120 24 N HA -0.094 4.645 4.740 -0.002 0.000 0.188 24 N C 1.734 177.133 175.510 -0.185 0.000 1.024 24 N CA 1.207 54.201 53.050 -0.093 0.000 0.852 24 N CB 0.049 38.500 38.487 -0.061 0.000 1.003 24 N HN 0.254 nan 8.380 nan 0.000 0.424 25 I N -1.167 119.201 120.570 -0.337 0.000 2.556 25 I HA -0.036 4.133 4.170 -0.002 0.000 0.251 25 I C 0.760 176.543 176.117 -0.557 0.000 1.105 25 I CA 0.601 61.569 61.300 -0.553 0.000 1.436 25 I CB -0.020 37.343 38.000 -1.061 0.000 1.139 25 I HN -0.096 nan 8.210 nan 0.000 0.438 26 F N 0.565 120.304 119.950 -0.353 0.000 2.727 26 F HA 0.243 4.768 4.527 -0.003 0.000 0.302 26 F C 0.675 176.356 175.800 -0.198 0.000 1.097 26 F CA -0.188 57.610 58.000 -0.335 0.000 1.330 26 F CB -0.487 38.193 39.000 -0.532 0.000 1.084 26 F HN 0.027 nan 8.300 nan 0.000 0.578 27 N N 0.812 119.513 118.700 0.001 0.000 2.721 27 N HA -0.184 4.554 4.740 -0.002 0.000 0.249 27 N C 0.231 175.768 175.510 0.044 0.000 1.072 27 N CA 0.629 53.690 53.050 0.019 0.000 0.710 27 N CB -0.938 37.565 38.487 0.026 0.000 0.993 27 N HN 0.325 nan 8.380 nan 0.000 0.547 28 A N 0.615 123.450 122.820 0.026 0.000 2.483 28 A HA 0.161 4.479 4.320 -0.002 0.000 0.238 28 A C 0.659 178.359 177.584 0.192 0.000 1.070 28 A CA 0.191 52.258 52.037 0.050 0.000 0.770 28 A CB 0.423 19.323 19.000 -0.167 0.000 1.008 28 A HN 0.353 nan 8.150 nan 0.000 0.497 29 E N 1.569 121.933 120.200 0.273 0.000 2.114 29 E HA 0.244 4.593 4.350 -0.002 0.000 0.266 29 E C -0.300 176.497 176.600 0.327 0.000 0.896 29 E CA -0.325 56.228 56.400 0.255 0.000 0.750 29 E CB 0.573 30.362 29.700 0.149 0.000 1.121 29 E HN 0.738 nan 8.360 nan 0.000 0.413 30 E N 4.309 124.676 120.200 0.279 0.000 2.373 30 E HA 0.079 4.427 4.350 -0.002 0.000 0.267 30 E C 0.682 177.248 176.600 -0.056 0.000 1.032 30 E CA 0.126 56.467 56.400 -0.098 0.000 0.889 30 E CB 0.628 30.232 29.700 -0.160 0.000 0.984 30 E HN 0.722 nan 8.360 nan 0.000 0.425 31 I N 1.147 121.663 120.570 -0.089 0.000 4.670 31 I HA 0.340 4.509 4.170 -0.002 0.000 0.339 31 I C -0.799 175.348 176.117 0.049 0.000 1.310 31 I CA -0.584 60.717 61.300 0.002 0.000 1.288 31 I CB 0.682 38.701 38.000 0.030 0.000 1.427 31 I HN 0.372 nan 8.210 nan 0.000 0.494 32 Y N 1.228 121.410 120.300 -0.197 0.000 2.558 32 Y HA 0.703 5.252 4.550 -0.003 0.000 0.333 32 Y C -1.620 174.070 175.900 -0.349 0.000 1.125 32 Y CA -1.331 56.591 58.100 -0.297 0.000 1.039 32 Y CB 2.103 40.261 38.460 -0.502 0.000 1.331 32 Y HN 0.001 nan 8.280 nan 0.000 0.456 33 S N 4.013 118.959 115.700 -1.257 0.000 2.706 33 S HA 0.516 4.984 4.470 -0.002 0.000 0.270 33 S C -0.917 173.055 174.600 -1.048 0.000 1.163 33 S CA -0.143 57.464 58.200 -0.988 0.000 1.042 33 S CB 0.145 63.077 63.200 -0.447 0.000 1.079 33 S HN 1.136 nan 8.310 nan 0.000 0.474 43 K N 0.898 121.317 120.400 0.032 0.000 2.154 43 K HA 0.594 4.913 4.320 -0.002 0.000 0.264 43 K C -0.353 176.270 176.600 0.037 0.000 1.008 43 K CA -0.050 56.244 56.287 0.012 0.000 0.937 43 K CB 0.720 33.220 32.500 -0.000 0.000 1.002 43 K HN 0.802 nan 8.250 nan 0.000 0.469 44 E N 0.846 121.042 120.200 -0.007 0.000 2.416 44 E HA 0.403 4.751 4.350 -0.002 0.000 0.280 44 E C -1.540 175.005 176.600 -0.091 0.000 1.055 44 E CA -1.143 55.289 56.400 0.053 0.000 0.825 44 E CB 1.555 31.359 29.700 0.172 0.000 1.312 44 E HN 0.256 nan 8.360 nan 0.000 0.452 45 K N 0.715 121.150 120.400 0.057 0.000 2.512 45 K HA 0.538 4.857 4.320 -0.002 0.000 0.263 45 K C -1.382 175.406 176.600 0.314 0.000 0.966 45 K CA -0.758 55.464 56.287 -0.109 0.000 0.851 45 K CB 2.131 34.519 32.500 -0.188 0.000 1.395 45 K HN 0.380 nan 8.250 nan 0.000 0.440 46 F N 1.538 121.419 119.950 -0.113 0.000 2.495 46 F HA 0.541 5.067 4.527 -0.002 0.000 0.327 46 F C -0.418 175.245 175.800 -0.229 0.000 1.103 46 F CA -1.068 57.010 58.000 0.131 0.000 0.949 46 F CB 1.302 40.514 39.000 0.353 0.000 1.142 46 F HN 0.295 nan 8.300 nan 0.000 0.457 47 F N 2.163 122.381 119.950 0.447 0.000 2.603 47 F HA 0.597 5.122 4.527 -0.002 0.000 0.317 47 F C -0.792 175.151 175.800 0.237 0.000 1.066 47 F CA -0.911 57.245 58.000 0.261 0.000 0.941 47 F CB 2.117 41.217 39.000 0.167 0.000 1.291 47 F HN 0.123 nan 8.300 nan 0.000 0.472 48 L N 3.505 124.945 121.223 0.362 0.000 2.343 48 L HA 0.567 4.905 4.340 -0.002 0.000 0.278 48 L C -1.160 175.822 176.870 0.187 0.000 0.996 48 L CA -0.356 54.624 54.840 0.234 0.000 0.831 48 L CB 1.500 43.645 42.059 0.143 0.000 1.232 48 L HN 0.470 nan 8.230 nan 0.000 0.413 49 I N 3.780 124.443 120.570 0.154 0.000 2.410 49 I HA 0.364 4.532 4.170 -0.002 0.000 0.286 49 I C 0.763 176.953 176.117 0.123 0.000 1.009 49 I CA -0.725 60.618 61.300 0.073 0.000 1.111 49 I CB 1.838 39.782 38.000 -0.094 0.000 1.262 49 I HN 0.792 nan 8.210 nan 0.000 0.443 50 A N 4.794 127.678 122.820 0.107 0.000 2.511 50 A HA -0.104 4.215 4.320 -0.002 0.000 0.297 50 A C 1.523 179.184 177.584 0.128 0.000 1.476 50 A CA 1.072 53.181 52.037 0.120 0.000 0.757 50 A CB -1.731 17.362 19.000 0.154 0.000 1.072 50 A HN 1.819 nan 8.150 nan 0.000 0.413 51 G N -2.438 106.430 108.800 0.113 0.000 2.267 51 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.257 51 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.257 51 G C 0.278 175.262 174.900 0.140 0.000 0.998 51 G CA 0.555 45.719 45.100 0.107 0.000 0.620 51 G HN 1.430 nan 8.290 nan 0.000 0.529 52 L N -0.406 120.924 121.223 0.178 0.000 2.371 52 L HA 0.486 4.825 4.340 -0.002 0.000 0.272 52 L C 0.482 177.529 176.870 0.294 0.000 1.124 52 L CA -1.011 53.961 54.840 0.219 0.000 0.816 52 L CB 0.769 42.970 42.059 0.237 0.000 1.129 52 L HN 0.242 nan 8.230 nan 0.000 0.448 53 W N 5.945 127.292 121.300 0.078 0.000 2.311 53 W HA 0.422 5.082 4.660 -0.001 0.000 0.317 53 W C -1.115 175.452 176.519 0.081 0.000 1.065 53 W CA -1.048 56.329 57.345 0.054 0.000 1.364 53 W CB 0.373 29.826 29.460 -0.012 0.000 1.233 53 W HN 0.121 nan 8.180 nan 0.000 0.409 54 I N 7.380 128.178 120.570 0.381 0.000 2.404 54 I HA 0.224 4.393 4.170 -0.002 0.000 0.293 54 I C 0.037 176.313 176.117 0.265 0.000 0.992 54 I CA -1.053 60.369 61.300 0.203 0.000 1.149 54 I CB 0.676 38.805 38.000 0.216 0.000 1.315 54 I HN 0.395 nan 8.210 nan 0.000 0.446 55 C N 8.465 127.815 119.300 0.084 0.000 2.417 55 C HA 0.805 5.264 4.460 -0.002 0.000 0.324 55 C C -0.110 175.035 174.990 0.260 0.000 1.240 55 C CA -0.503 58.638 59.018 0.206 0.000 1.632 55 C CB 0.187 27.918 27.740 -0.014 0.000 2.241 55 C HN 0.701 nan 8.230 nan 0.000 0.499 56 I N 4.147 124.936 120.570 0.366 0.000 2.436 56 I HA 0.628 4.796 4.170 -0.002 0.000 0.289 56 I C -0.708 175.559 176.117 0.250 0.000 1.010 56 I CA -0.816 60.655 61.300 0.285 0.000 1.098 56 I CB 1.544 39.739 38.000 0.325 0.000 1.266 56 I HN 0.555 nan 8.210 nan 0.000 0.434 57 M N 4.153 123.870 119.600 0.195 0.000 2.436 57 M HA 0.405 4.883 4.480 -0.002 0.000 0.331 57 M C -0.271 176.110 176.300 0.136 0.000 1.135 57 M CA -0.489 54.907 55.300 0.160 0.000 0.987 57 M CB 2.272 34.957 32.600 0.142 0.000 1.687 57 M HN 0.652 nan 8.290 nan 0.000 0.445 58 E N 1.107 121.373 120.200 0.110 0.000 2.366 58 E HA 0.464 4.812 4.350 -0.002 0.000 0.266 58 E C -0.200 176.449 176.600 0.082 0.000 1.015 58 E CA 0.166 56.621 56.400 0.092 0.000 0.906 58 E CB 0.680 30.421 29.700 0.069 0.000 0.979 58 E HN 0.811 nan 8.360 nan 0.000 0.443 59 G N 3.509 112.357 108.800 0.080 0.000 2.340 59 G HA2 0.043 4.001 3.960 -0.002 0.000 0.299 59 G HA3 0.043 4.001 3.960 -0.002 0.000 0.299 59 G C -1.387 173.549 174.900 0.059 0.000 1.291 59 G CA -0.867 44.272 45.100 0.066 0.000 0.841 59 G HN 0.498 nan 8.290 nan 0.000 0.500 60 D N 0.575 121.002 120.400 0.045 0.000 2.372 60 D HA 0.480 5.119 4.640 -0.002 0.000 0.243 60 D C 0.722 177.035 176.300 0.023 0.000 1.121 60 D CA 0.346 54.364 54.000 0.030 0.000 0.898 60 D CB 1.453 42.263 40.800 0.017 0.000 1.202 60 D HN 0.226 nan 8.370 nan 0.000 0.428 61 S N 0.508 116.211 115.700 0.006 0.000 2.600 61 S HA 0.207 4.675 4.470 -0.002 0.000 0.265 61 S C 0.613 175.173 174.600 -0.065 0.000 1.325 61 S CA -0.692 57.489 58.200 -0.032 0.000 1.002 61 S CB 0.538 63.726 63.200 -0.020 0.000 0.921 61 S HN 0.232 nan 8.310 nan 0.000 0.554 62 L N 2.118 123.257 121.223 -0.140 0.000 2.456 62 L HA 0.057 4.396 4.340 -0.002 0.000 0.272 62 L C 1.731 178.558 176.870 -0.072 0.000 1.189 62 L CA 0.004 54.778 54.840 -0.110 0.000 0.846 62 L CB 0.214 42.181 42.059 -0.154 0.000 1.111 62 L HN 0.779 nan 8.230 nan 0.000 0.475 63 Q N 0.991 120.762 119.800 -0.048 0.000 2.046 63 Q HA -0.052 4.287 4.340 -0.002 0.000 0.200 63 Q C -0.153 175.819 176.000 -0.047 0.000 0.975 63 Q CA 1.068 56.848 55.803 -0.038 0.000 0.836 63 Q CB 0.313 29.036 28.738 -0.026 0.000 0.896 63 Q HN 0.525 nan 8.270 nan 0.000 0.428 64 E N 0.030 120.203 120.200 -0.045 0.000 2.336 64 E HA 0.378 4.727 4.350 -0.002 0.000 0.267 64 E C -0.882 175.689 176.600 -0.048 0.000 0.906 64 E CA -0.531 55.839 56.400 -0.050 0.000 0.781 64 E CB 1.392 31.074 29.700 -0.031 0.000 1.261 64 E HN 0.085 nan 8.360 nan 0.000 0.436 65 R N 0.344 120.801 120.500 -0.071 0.000 2.349 65 R HA 0.521 4.860 4.340 -0.002 0.000 0.299 65 R C 0.272 176.621 176.300 0.081 0.000 1.027 65 R CA -0.208 55.876 56.100 -0.025 0.000 0.958 65 R CB 1.048 31.169 30.300 -0.297 0.000 1.047 65 R HN 0.652 nan 8.270 nan 0.000 0.468 66 T N -1.958 112.702 114.554 0.177 0.000 2.831 66 T HA 0.144 4.493 4.350 -0.002 0.000 0.287 66 T C -0.144 174.713 174.700 0.260 0.000 1.070 66 T CA -0.663 61.539 62.100 0.170 0.000 1.010 66 T CB 0.773 69.701 68.868 0.101 0.000 1.264 66 T HN 0.570 nan 8.240 nan 0.000 0.532 67 Y N 0.833 121.180 120.300 0.078 0.000 2.490 67 Y HA 0.356 4.901 4.550 -0.008 0.000 0.281 67 Y C 0.642 176.657 175.900 0.192 0.000 1.174 67 Y CA -1.214 56.943 58.100 0.094 0.000 1.295 67 Y CB -0.601 37.880 38.460 0.037 0.000 1.062 67 Y HN 0.513 nan 8.280 nan 0.000 0.522 68 N N 2.544 121.253 118.700 0.015 0.000 2.454 68 N HA 0.037 4.776 4.740 -0.002 0.000 0.254 68 N C -0.526 174.903 175.510 -0.134 0.000 1.228 68 N CA 0.946 53.910 53.050 -0.144 0.000 0.900 68 N CB 0.253 38.685 38.487 -0.092 0.000 1.089 68 N HN 0.516 nan 8.380 nan 0.000 0.449 69 H N -0.883 117.997 119.070 -0.317 0.000 2.950 69 H HA 0.424 4.978 4.556 -0.003 0.000 0.307 69 H C -1.355 173.765 175.328 -0.346 0.000 1.403 69 H CA -0.709 55.131 56.048 -0.346 0.000 1.145 69 H CB 0.720 30.289 29.762 -0.321 0.000 1.844 69 H HN 0.273 nan 8.280 nan 0.000 0.515 70 I N 1.236 121.652 120.570 -0.258 0.000 2.465 70 I HA 0.601 4.770 4.170 -0.002 0.000 0.291 70 I C -0.274 175.721 176.117 -0.203 0.000 1.014 70 I CA -0.786 60.327 61.300 -0.313 0.000 1.093 70 I CB 1.842 39.622 38.000 -0.366 0.000 1.267 70 I HN 0.761 nan 8.210 nan 0.000 0.431 71 A N 6.191 128.852 122.820 -0.264 0.000 2.355 71 A HA 0.845 5.164 4.320 -0.002 0.000 0.317 71 A C -1.184 176.211 177.584 -0.314 0.000 1.094 71 A CA -0.330 51.615 52.037 -0.152 0.000 0.764 71 A CB 0.728 19.686 19.000 -0.070 0.000 1.230 71 A HN 0.517 nan 8.150 nan 0.000 0.448 72 F N 0.183 120.193 119.950 0.099 0.000 2.440 72 F HA 0.566 5.092 4.527 -0.000 0.000 0.328 72 F C 0.615 176.445 175.800 0.051 0.000 1.070 72 F CA -0.340 57.714 58.000 0.091 0.000 1.011 72 F CB 1.827 40.926 39.000 0.165 0.000 1.226 72 F HN 0.632 nan 8.300 nan 0.000 0.491 73 Q N 3.349 123.273 119.800 0.206 0.000 2.256 73 Q HA 0.647 4.986 4.340 -0.002 0.000 0.254 73 Q C -0.976 175.059 176.000 0.058 0.000 0.916 73 Q CA -0.294 55.574 55.803 0.107 0.000 0.932 73 Q CB 1.003 29.791 28.738 0.085 0.000 1.207 73 Q HN 0.590 nan 8.270 nan 0.000 0.426 74 I N -0.838 119.733 120.570 0.001 0.000 3.343 74 I HA 0.583 4.752 4.170 -0.002 0.000 0.315 74 I C -0.985 175.129 176.117 -0.006 0.000 1.153 74 I CA -1.397 59.896 61.300 -0.013 0.000 0.952 74 I CB 2.017 39.968 38.000 -0.083 0.000 1.287 74 I HN 0.360 nan 8.210 nan 0.000 0.472 75 Q N 1.227 121.042 119.800 0.026 0.000 2.222 75 Q HA 0.303 4.642 4.340 -0.002 0.000 0.252 75 Q C 0.981 176.983 176.000 0.003 0.000 0.926 75 Q CA -0.042 55.766 55.803 0.008 0.000 0.899 75 Q CB 1.829 30.580 28.738 0.023 0.000 1.250 75 Q HN 0.886 nan 8.270 nan 0.000 0.441 76 S N 1.099 116.787 115.700 -0.020 0.000 2.420 76 S HA -0.220 4.249 4.470 -0.002 0.000 0.237 76 S C 0.784 175.385 174.600 0.002 0.000 1.023 76 S CA 1.649 59.837 58.200 -0.019 0.000 0.991 76 S CB -0.090 63.096 63.200 -0.025 0.000 0.792 76 S HN 0.610 nan 8.310 nan 0.000 0.488 77 E N 1.494 121.698 120.200 0.006 0.000 2.511 77 E HA 0.069 4.418 4.350 -0.002 0.000 0.196 77 E C 1.261 177.866 176.600 0.009 0.000 1.066 77 E CA 0.632 57.034 56.400 0.004 0.000 0.871 77 E CB -0.267 29.432 29.700 -0.001 0.000 0.863 77 E HN 0.794 nan 8.360 nan 0.000 0.520 78 E N -0.148 120.076 120.200 0.041 0.000 2.526 78 E HA 0.070 4.419 4.350 -0.002 0.000 0.208 78 E C 1.289 177.963 176.600 0.123 0.000 0.997 78 E CA -0.012 56.429 56.400 0.069 0.000 0.961 78 E CB 0.563 30.369 29.700 0.177 0.000 1.030 78 E HN 0.037 nan 8.360 nan 0.000 0.483 79 V N 1.884 121.848 119.914 0.083 0.000 2.255 79 V HA -0.300 3.818 4.120 -0.002 0.000 0.247 79 V C 1.647 177.769 176.094 0.047 0.000 1.051 79 V CA 2.308 64.654 62.300 0.077 0.000 1.018 79 V CB -0.425 31.421 31.823 0.038 0.000 0.641 79 V HN 0.179 nan 8.190 nan 0.000 0.445 80 D N -0.433 119.973 120.400 0.010 0.000 2.133 80 D HA -0.205 4.434 4.640 -0.002 0.000 0.195 80 D C 2.185 178.455 176.300 -0.051 0.000 0.997 80 D CA 1.663 55.654 54.000 -0.016 0.000 0.840 80 D CB -0.232 40.554 40.800 -0.022 0.000 0.947 80 D HN 0.636 nan 8.370 nan 0.000 0.452 81 E N -0.566 119.580 120.200 -0.090 0.000 2.023 81 E HA -0.228 4.121 4.350 -0.002 0.000 0.196 81 E C 1.996 178.448 176.600 -0.247 0.000 1.003 81 E CA 1.036 57.316 56.400 -0.201 0.000 0.809 81 E CB -0.260 29.255 29.700 -0.309 0.000 0.755 81 E HN 0.424 nan 8.360 nan 0.000 0.449 82 Y N 0.694 120.912 120.300 -0.137 0.000 2.274 82 Y HA -0.167 4.383 4.550 -0.001 0.000 0.290 82 Y C 2.703 178.469 175.900 -0.222 0.000 1.145 82 Y CA 1.534 59.511 58.100 -0.205 0.000 1.203 82 Y CB -0.163 38.169 38.460 -0.212 0.000 0.984 82 Y HN 0.144 nan 8.280 nan 0.000 0.533 83 T N -0.603 113.942 114.554 -0.014 0.000 2.746 83 T HA -0.209 4.140 4.350 -0.002 0.000 0.267 83 T C 1.652 176.307 174.700 -0.076 0.000 1.039 83 T CA 1.678 63.748 62.100 -0.049 0.000 1.142 83 T CB -0.173 68.688 68.868 -0.013 0.000 0.866 83 T HN 0.210 nan 8.240 nan 0.000 0.444 84 E N 0.983 121.135 120.200 -0.080 0.000 2.072 84 E HA 0.018 4.366 4.350 -0.002 0.000 0.190 84 E C 2.397 178.933 176.600 -0.106 0.000 0.982 84 E CA 0.978 57.329 56.400 -0.082 0.000 0.803 84 E CB -0.038 29.613 29.700 -0.082 0.000 0.755 84 E HN 0.342 nan 8.360 nan 0.000 0.453 85 R N -0.168 120.242 120.500 -0.150 0.000 2.096 85 R HA -0.043 4.295 4.340 -0.002 0.000 0.235 85 R C 2.391 178.589 176.300 -0.171 0.000 1.127 85 R CA 1.415 57.414 56.100 -0.168 0.000 0.968 85 R CB -0.324 29.837 30.300 -0.233 0.000 0.861 85 R HN 0.268 nan 8.270 nan 0.000 0.440 86 I N 0.762 121.201 120.570 -0.218 0.000 2.353 86 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 86 I C 2.552 178.590 176.117 -0.133 0.000 1.119 86 I CA 1.077 62.202 61.300 -0.292 0.000 1.417 86 I CB -0.216 37.457 38.000 -0.545 0.000 1.078 86 I HN 0.134 nan 8.210 nan 0.000 0.421 87 K N 1.640 121.988 120.400 -0.087 0.000 2.209 87 K HA -0.147 4.171 4.320 -0.002 0.000 0.204 87 K C 2.084 178.685 176.600 0.001 0.000 1.048 87 K CA 1.247 57.522 56.287 -0.021 0.000 0.940 87 K CB -0.021 32.469 32.500 -0.016 0.000 0.729 87 K HN 0.283 nan 8.250 nan 0.000 0.451 88 A N 1.015 123.822 122.820 -0.023 0.000 2.070 88 A HA -0.054 4.264 4.320 -0.002 0.000 0.220 88 A C 1.720 179.326 177.584 0.036 0.000 1.159 88 A CA 0.905 52.939 52.037 -0.005 0.000 0.656 88 A CB -0.288 18.693 19.000 -0.032 0.000 0.800 88 A HN 0.328 nan 8.150 nan 0.000 0.453 89 L N -1.206 120.053 121.223 0.059 0.000 2.611 89 L HA 0.211 4.549 4.340 -0.002 0.000 0.229 89 L C 1.623 178.614 176.870 0.202 0.000 1.137 89 L CA 0.401 55.333 54.840 0.153 0.000 0.901 89 L CB -0.508 41.676 42.059 0.210 0.000 1.098 89 L HN 0.528 nan 8.230 nan 0.000 0.456 90 G N 1.180 110.062 108.800 0.136 0.000 2.180 90 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.263 90 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.263 90 G C 0.481 175.494 174.900 0.188 0.000 0.989 90 G CA 0.515 45.702 45.100 0.144 0.000 0.692 90 G HN 0.323 nan 8.290 nan 0.000 0.526 91 V N -2.610 117.427 119.914 0.205 0.000 2.881 91 V HA 0.626 4.744 4.120 -0.002 0.000 0.303 91 V C 0.566 176.789 176.094 0.214 0.000 1.070 91 V CA -1.093 61.345 62.300 0.231 0.000 1.074 91 V CB 1.347 33.321 31.823 0.253 0.000 1.012 91 V HN 0.329 nan 8.190 nan 0.000 0.482 92 E N 3.419 123.767 120.200 0.247 0.000 2.324 92 E HA 0.361 4.710 4.350 -0.002 0.000 0.271 92 E C -0.645 176.144 176.600 0.315 0.000 1.028 92 E CA 0.108 56.655 56.400 0.245 0.000 0.890 92 E CB 0.959 30.798 29.700 0.233 0.000 1.004 92 E HN 0.657 nan 8.360 nan 0.000 0.431 93 M N 3.483 123.231 119.600 0.245 0.000 2.181 93 M HA 0.257 4.736 4.480 -0.002 0.000 0.323 93 M C -0.309 176.125 176.300 0.224 0.000 1.004 93 M CA -0.973 54.484 55.300 0.263 0.000 0.941 93 M CB 1.452 34.157 32.600 0.176 0.000 1.579 93 M HN 0.043 nan 8.290 nan 0.000 0.427 94 K N 3.702 124.256 120.400 0.258 0.000 2.319 94 K HA 0.345 4.663 4.320 -0.002 0.000 0.265 94 K C -2.148 174.546 176.600 0.157 0.000 1.000 94 K CA -1.022 55.379 56.287 0.191 0.000 0.943 94 K CB 0.006 32.607 32.500 0.168 0.000 0.950 94 K HN 0.434 nan 8.250 nan 0.000 0.485 95 P HA 0.122 nan 4.420 nan 0.000 0.276 95 P C -0.462 176.889 177.300 0.085 0.000 1.252 95 P CA -0.389 62.761 63.100 0.083 0.000 0.802 95 P CB 0.663 32.395 31.700 0.052 0.000 1.035 96 E N 1.364 121.615 120.200 0.084 0.000 2.465 96 E HA -0.013 4.336 4.350 -0.002 0.000 0.260 96 E C 0.359 176.990 176.600 0.053 0.000 0.980 96 E CA 0.576 57.031 56.400 0.091 0.000 0.927 96 E CB 0.507 30.254 29.700 0.077 0.000 0.934 96 E HN 0.297 nan 8.360 nan 0.000 0.459 97 R N 3.045 123.579 120.500 0.057 0.000 2.560 97 R HA 0.262 4.601 4.340 -0.002 0.000 0.270 97 R C -2.062 174.247 176.300 0.016 0.000 1.074 97 R CA -1.623 54.474 56.100 -0.004 0.000 1.140 97 R CB -0.173 30.105 30.300 -0.036 0.000 1.073 97 R HN 0.268 nan 8.270 nan 0.000 0.527 98 P HA 0.038 nan 4.420 nan 0.000 0.268 98 P C -0.808 176.506 177.300 0.022 0.000 1.204 98 P CA 0.158 63.261 63.100 0.005 0.000 0.768 98 P CB 0.604 32.296 31.700 -0.013 0.000 0.842 99 R N 1.017 121.537 120.500 0.034 0.000 2.831 99 R HA 0.803 5.142 4.340 -0.002 0.000 0.266 99 R C -0.891 175.433 176.300 0.041 0.000 1.051 99 R CA -1.011 55.117 56.100 0.047 0.000 0.943 99 R CB 0.843 31.185 30.300 0.070 0.000 1.228 99 R HN 0.242 nan 8.270 nan 0.000 0.467 100 V N -2.573 117.368 119.914 0.046 0.000 3.184 100 V HA 0.455 4.574 4.120 -0.002 0.000 0.308 100 V C -0.257 175.866 176.094 0.048 0.000 1.243 100 V CA -1.279 61.046 62.300 0.042 0.000 1.058 100 V CB 1.332 33.180 31.823 0.040 0.000 1.183 100 V HN 0.932 nan 8.190 nan 0.000 0.471 101 Q N 0.495 120.321 119.800 0.045 0.000 2.364 101 Q HA 0.497 4.835 4.340 -0.002 0.000 0.267 101 Q C 0.892 176.924 176.000 0.053 0.000 0.999 101 Q CA 0.248 56.078 55.803 0.045 0.000 0.886 101 Q CB 0.671 29.433 28.738 0.041 0.000 1.243 101 Q HN 2.122 nan 8.270 nan 0.000 0.415 102 G N 1.591 110.423 108.800 0.052 0.000 2.253 102 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.251 102 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.251 102 G C -0.273 174.671 174.900 0.074 0.000 0.998 102 G CA 0.278 45.413 45.100 0.059 0.000 0.621 102 G HN 0.693 nan 8.290 nan 0.000 0.524 103 E N 1.409 121.659 120.200 0.084 0.000 2.290 103 E HA 0.468 4.817 4.350 -0.002 0.000 0.277 103 E C 1.315 177.991 176.600 0.128 0.000 1.035 103 E CA -0.014 56.462 56.400 0.127 0.000 0.873 103 E CB 0.924 30.697 29.700 0.121 0.000 1.029 103 E HN 0.412 nan 8.360 nan 0.000 0.419 104 G N 3.341 112.231 108.800 0.150 0.000 2.468 104 G HA2 0.094 4.053 3.960 -0.002 0.000 0.264 104 G HA3 0.094 4.053 3.960 -0.002 0.000 0.264 104 G C 0.046 174.989 174.900 0.071 0.000 1.460 104 G CA -0.420 44.689 45.100 0.015 0.000 1.060 104 G HN 0.397 nan 8.290 nan 0.000 0.543 105 R N -1.206 119.281 120.500 -0.022 0.000 2.720 105 R HA 0.627 4.966 4.340 -0.002 0.000 0.272 105 R C -0.968 175.401 176.300 0.114 0.000 0.991 105 R CA -0.418 55.720 56.100 0.063 0.000 1.010 105 R CB 1.901 32.220 30.300 0.032 0.000 1.141 105 R HN 0.406 nan 8.270 nan 0.000 0.494 106 S N 0.986 116.782 115.700 0.160 0.000 2.569 106 S HA 0.572 5.040 4.470 -0.002 0.000 0.280 106 S C -0.691 173.953 174.600 0.073 0.000 1.111 106 S CA -0.688 57.581 58.200 0.116 0.000 0.887 106 S CB 1.700 64.952 63.200 0.086 0.000 1.095 106 S HN 0.382 nan 8.310 nan 0.000 0.476 107 I N 2.450 123.021 120.570 0.002 0.000 2.418 107 I HA 0.380 4.548 4.170 -0.002 0.000 0.287 107 I C -1.526 174.659 176.117 0.113 0.000 1.008 107 I CA -0.535 60.830 61.300 0.108 0.000 1.104 107 I CB 1.216 39.279 38.000 0.105 0.000 1.264 107 I HN 0.569 nan 8.210 nan 0.000 0.438 108 Y N 6.949 127.383 120.300 0.224 0.000 2.331 108 Y HA 0.610 5.159 4.550 -0.002 0.000 0.338 108 Y C -0.272 175.792 175.900 0.273 0.000 0.992 108 Y CA -0.598 57.585 58.100 0.139 0.000 1.121 108 Y CB 1.482 39.947 38.460 0.008 0.000 1.184 108 Y HN 0.443 nan 8.280 nan 0.000 0.469 109 F N 0.465 120.488 119.950 0.122 0.000 2.654 109 F HA 0.663 5.190 4.527 -0.001 0.000 0.308 109 F C -2.138 173.721 175.800 0.098 0.000 1.108 109 F CA -1.867 56.217 58.000 0.140 0.000 0.957 109 F CB 1.124 40.228 39.000 0.173 0.000 1.309 109 F HN 0.213 nan 8.300 nan 0.000 0.446 110 Y N 1.526 122.002 120.300 0.295 0.000 2.419 110 Y HA 0.362 4.910 4.550 -0.004 0.000 0.328 110 Y C 0.400 176.397 175.900 0.162 0.000 1.162 110 Y CA -0.391 57.823 58.100 0.190 0.000 1.174 110 Y CB 1.105 39.638 38.460 0.122 0.000 1.228 110 Y HN 0.773 nan 8.280 nan 0.000 0.473 111 D N 0.222 120.748 120.400 0.210 0.000 2.430 111 D HA 0.049 4.688 4.640 -0.002 0.000 0.285 111 D C 0.199 176.272 176.300 -0.380 0.000 1.210 111 D CA -0.156 53.558 54.000 -0.477 0.000 1.080 111 D CB -0.046 40.474 40.800 -0.467 0.000 1.134 111 D HN 0.475 nan 8.370 nan 0.000 0.562 112 F N -1.108 118.736 119.950 -0.177 0.000 2.797 112 F HA 0.199 4.724 4.527 -0.002 0.000 0.302 112 F C 0.912 176.703 175.800 -0.017 0.000 1.130 112 F CA -0.157 57.803 58.000 -0.067 0.000 1.387 112 F CB 0.283 39.231 39.000 -0.085 0.000 1.107 112 F HN 0.001 nan 8.300 nan 0.000 0.577 113 D N -0.220 120.252 120.400 0.119 0.000 2.650 113 D HA 0.045 4.683 4.640 -0.002 0.000 0.265 113 D C -0.184 176.020 176.300 -0.159 0.000 1.339 113 D CA 0.073 54.078 54.000 0.008 0.000 0.816 113 D CB 0.013 40.838 40.800 0.041 0.000 1.091 113 D HN 0.029 nan 8.370 nan 0.000 0.483 114 N N 1.130 119.819 118.700 -0.019 0.000 2.747 114 N HA -0.183 4.556 4.740 -0.002 0.000 0.249 114 N C -0.728 174.842 175.510 0.100 0.000 1.107 114 N CA 0.772 53.834 53.050 0.020 0.000 0.707 114 N CB -1.930 36.499 38.487 -0.097 0.000 1.054 114 N HN 0.552 nan 8.380 nan 0.000 0.555 115 H N -0.076 119.121 119.070 0.213 0.000 2.517 115 H HA 0.426 4.980 4.556 -0.003 0.000 0.317 115 H C 0.293 175.564 175.328 -0.094 0.000 1.080 115 H CA -0.779 55.267 56.048 -0.004 0.000 1.301 115 H CB 1.189 30.875 29.762 -0.127 0.000 1.425 115 H HN 0.069 nan 8.280 nan 0.000 0.471 116 L N 4.653 125.772 121.223 -0.172 0.000 2.281 116 L HA 0.310 4.648 4.340 -0.002 0.000 0.285 116 L C -1.455 175.096 176.870 -0.531 0.000 1.074 116 L CA 0.168 54.694 54.840 -0.524 0.000 0.817 116 L CB -0.534 41.251 42.059 -0.457 0.000 1.168 116 L HN 0.443 nan 8.230 nan 0.000 0.434 117 F N 3.388 123.052 119.950 -0.478 0.000 2.483 117 F HA 0.612 5.139 4.527 0.000 0.000 0.329 117 F C 0.251 175.685 175.800 -0.611 0.000 1.064 117 F CA -0.462 57.248 58.000 -0.483 0.000 0.986 117 F CB 1.610 40.254 39.000 -0.593 0.000 1.218 117 F HN 0.464 nan 8.300 nan 0.000 0.484 118 E N 2.055 122.203 120.200 -0.087 0.000 2.308 118 E HA 0.441 4.790 4.350 -0.002 0.000 0.275 118 E C -1.977 174.691 176.600 0.114 0.000 0.890 118 E CA -0.574 55.712 56.400 -0.190 0.000 0.754 118 E CB 1.944 31.336 29.700 -0.513 0.000 1.207 118 E HN 0.569 nan 8.360 nan 0.000 0.426 119 L N 4.181 125.473 121.223 0.115 0.000 2.294 119 L HA 0.387 4.726 4.340 -0.002 0.000 0.283 119 L C -0.706 176.196 176.870 0.054 0.000 1.015 119 L CA -0.793 54.105 54.840 0.096 0.000 0.831 119 L CB 1.176 43.218 42.059 -0.029 0.000 1.217 119 L HN 0.526 nan 8.230 nan 0.000 0.420 120 H N 3.008 122.054 119.070 -0.040 0.000 2.489 120 H HA 0.629 5.185 4.556 -0.000 0.000 0.343 120 H C -0.615 174.707 175.328 -0.011 0.000 1.086 120 H CA -0.462 55.561 56.048 -0.042 0.000 1.198 120 H CB 1.803 31.538 29.762 -0.046 0.000 1.490 120 H HN 0.630 nan 8.280 nan 0.000 0.504 121 A N 3.931 126.445 122.820 -0.509 0.000 2.252 121 A HA 0.680 4.998 4.320 -0.002 0.000 0.309 121 A C 0.132 177.323 177.584 -0.655 0.000 1.285 121 A CA 0.248 52.048 52.037 -0.394 0.000 0.900 121 A CB -0.422 18.465 19.000 -0.188 0.000 1.157 121 A HN 1.232 nan 8.150 nan 0.000 0.536 122 G N 1.206 109.763 108.800 -0.405 0.000 2.379 122 G HA2 0.491 4.449 3.960 -0.002 0.000 0.609 122 G HA3 0.491 4.449 3.960 -0.002 0.000 0.609 122 G C -0.460 174.422 174.900 -0.029 0.000 1.484 122 G CA -0.192 44.773 45.100 -0.226 0.000 0.921 122 G HN 1.735 nan 8.290 nan 0.000 0.658 123 T N -0.668 113.910 114.554 0.040 0.000 2.937 123 T HA 0.632 4.980 4.350 -0.002 0.000 0.283 123 T C 1.526 176.278 174.700 0.087 0.000 1.012 123 T CA 0.059 62.201 62.100 0.069 0.000 0.997 123 T CB 1.680 70.571 68.868 0.039 0.000 1.136 123 T HN 1.466 nan 8.240 nan 0.000 0.551 124 L N 1.053 122.313 121.223 0.061 0.000 2.046 124 L HA -0.007 4.331 4.340 -0.002 0.000 0.208 124 L C 2.775 179.672 176.870 0.045 0.000 1.077 124 L CA 2.343 57.210 54.840 0.044 0.000 0.747 124 L CB -1.218 40.853 42.059 0.020 0.000 0.896 124 L HN 0.960 nan 8.230 nan 0.000 0.432 125 E N -0.512 119.713 120.200 0.042 0.000 2.070 125 E HA -0.311 4.038 4.350 -0.002 0.000 0.197 125 E C 1.709 178.339 176.600 0.050 0.000 1.004 125 E CA 1.932 58.358 56.400 0.043 0.000 0.805 125 E CB -0.788 28.933 29.700 0.035 0.000 0.744 125 E HN 0.715 nan 8.360 nan 0.000 0.451 126 E N 0.509 120.739 120.200 0.050 0.000 2.077 126 E HA -0.203 4.145 4.350 -0.002 0.000 0.193 126 E C 2.271 178.910 176.600 0.064 0.000 0.989 126 E CA 1.175 57.606 56.400 0.052 0.000 0.800 126 E CB -0.175 29.552 29.700 0.045 0.000 0.746 126 E HN 0.085 nan 8.360 nan 0.000 0.452 127 R N 1.618 122.162 120.500 0.073 0.000 2.066 127 R HA -0.058 4.280 4.340 -0.002 0.000 0.232 127 R C 1.925 178.264 176.300 0.064 0.000 1.131 127 R CA 1.260 57.402 56.100 0.069 0.000 0.955 127 R CB -0.578 29.758 30.300 0.061 0.000 0.851 127 R HN 0.174 nan 8.270 nan 0.000 0.432 128 L N 0.861 122.125 121.223 0.067 0.000 2.610 128 L HA 0.063 4.401 4.340 -0.002 0.000 0.232 128 L C 1.826 178.779 176.870 0.137 0.000 1.149 128 L CA 0.199 55.109 54.840 0.116 0.000 0.872 128 L CB -0.305 41.822 42.059 0.113 0.000 0.992 128 L HN 0.127 nan 8.230 nan 0.000 0.447 129 K N 1.596 122.052 120.400 0.094 0.000 2.002 129 K HA -0.201 4.118 4.320 -0.002 0.000 0.209 129 K C 2.480 179.129 176.600 0.081 0.000 1.048 129 K CA 2.270 58.602 56.287 0.075 0.000 0.930 129 K CB -0.256 32.278 32.500 0.056 0.000 0.714 129 K HN 0.189 nan 8.250 nan 0.000 0.438 130 R N -0.304 120.252 120.500 0.094 0.000 2.092 130 R HA -0.108 4.231 4.340 -0.002 0.000 0.231 130 R C 2.390 178.767 176.300 0.127 0.000 1.119 130 R CA 1.789 57.944 56.100 0.092 0.000 0.970 130 R CB -1.869 28.483 30.300 0.087 0.000 0.864 130 R HN 0.527 nan 8.270 nan 0.000 0.440 131 Y N 1.340 121.649 120.300 0.015 0.000 2.384 131 Y HA -0.076 4.472 4.550 -0.004 0.000 0.289 131 Y C 1.496 177.402 175.900 0.010 0.000 1.152 131 Y CA 1.102 59.209 58.100 0.012 0.000 1.258 131 Y CB -0.920 37.548 38.460 0.012 0.000 0.979 131 Y HN 0.752 nan 8.280 nan 0.000 0.549 132 H N 0.000 119.083 119.070 0.021 0.000 2.539 132 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 132 H CA 0.000 56.013 56.048 -0.058 0.000 1.023 132 H CB 0.000 29.766 29.762 0.006 0.000 1.292 132 H HN 0.000 nan 8.280 nan 0.000 0.496