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 1eco_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSADQISTVQ ASFDKVKGDP VGILYAVFKA DPSIMAKFTQ FAGKDLESIK DATA SEQUENCE GTAPFETHAN RIVGFFSKII GELPNIEADV NTFVASHKPR GVTHDQLNNF DATA SEQUENCE RAGFVSYMKA HTDFAGAEAA WGATLDTFFG MIFSKM 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.837 176.870 -0.055 0.000 1.165 1 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 1 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 2 S N 2.024 117.690 115.700 -0.057 0.000 2.689 2 S HA 0.877 5.351 4.470 0.005 0.000 0.306 2 S C 1.238 175.797 174.600 -0.067 0.000 1.104 2 S CA -0.247 57.921 58.200 -0.054 0.000 0.973 2 S CB 1.707 64.882 63.200 -0.042 0.000 1.121 2 S HN 0.886 nan 8.310 nan 0.000 0.523 3 A N 1.204 123.988 122.820 -0.061 0.000 1.986 3 A HA -0.180 4.143 4.320 0.005 0.000 0.220 3 A C 1.878 179.419 177.584 -0.071 0.000 1.171 3 A CA 1.978 53.975 52.037 -0.066 0.000 0.640 3 A CB -1.228 17.741 19.000 -0.052 0.000 0.811 3 A HN 0.969 nan 8.150 nan 0.000 0.451 4 D N -0.524 119.839 120.400 -0.062 0.000 2.117 4 D HA -0.223 4.421 4.640 0.005 0.000 0.198 4 D C 1.793 178.044 176.300 -0.081 0.000 0.982 4 D CA 1.548 55.511 54.000 -0.062 0.000 0.828 4 D CB -0.718 40.053 40.800 -0.048 0.000 0.967 4 D HN 0.643 nan 8.370 nan 0.000 0.464 5 Q N -0.033 119.712 119.800 -0.090 0.000 2.172 5 Q HA 0.071 4.414 4.340 0.005 0.000 0.200 5 Q C 2.610 178.507 176.000 -0.171 0.000 0.964 5 Q CA 0.510 56.242 55.803 -0.119 0.000 0.855 5 Q CB 0.170 28.847 28.738 -0.102 0.000 0.918 5 Q HN 0.362 nan 8.270 nan 0.000 0.444 6 I N 0.717 121.195 120.570 -0.154 0.000 2.286 6 I HA -0.246 3.927 4.170 0.005 0.000 0.245 6 I C 2.526 178.534 176.117 -0.181 0.000 1.104 6 I CA 1.210 62.397 61.300 -0.187 0.000 1.397 6 I CB -0.197 37.713 38.000 -0.150 0.000 1.072 6 I HN 0.212 nan 8.210 nan 0.000 0.417 7 S N -0.458 115.163 115.700 -0.131 0.000 2.383 7 S HA -0.154 4.319 4.470 0.005 0.000 0.227 7 S C 1.979 176.516 174.600 -0.106 0.000 1.026 7 S CA 1.592 59.731 58.200 -0.102 0.000 0.981 7 S CB -0.861 62.297 63.200 -0.072 0.000 0.818 7 S HN 0.332 nan 8.310 nan 0.000 0.472 8 T N 2.235 116.713 114.554 -0.127 0.000 2.746 8 T HA -0.009 4.344 4.350 0.005 0.000 0.267 8 T C 1.862 176.443 174.700 -0.198 0.000 1.039 8 T CA 1.446 63.469 62.100 -0.129 0.000 1.142 8 T CB -0.575 68.214 68.868 -0.132 0.000 0.866 8 T HN 0.273 nan 8.240 nan 0.000 0.444 9 V N 1.283 120.977 119.914 -0.367 0.000 2.515 9 V HA -0.159 3.964 4.120 0.005 0.000 0.250 9 V C 2.504 178.398 176.094 -0.333 0.000 1.058 9 V CA 1.623 63.502 62.300 -0.702 0.000 1.064 9 V CB -0.514 30.707 31.823 -1.002 0.000 0.675 9 V HN 0.517 nan 8.190 nan 0.000 0.461 10 Q N -0.719 118.969 119.800 -0.187 0.000 2.212 10 Q HA 0.025 4.369 4.340 0.005 0.000 0.199 10 Q C 2.406 178.449 176.000 0.072 0.000 0.950 10 Q CA 1.213 56.997 55.803 -0.032 0.000 0.863 10 Q CB -0.269 28.427 28.738 -0.069 0.000 0.944 10 Q HN 0.650 nan 8.270 nan 0.000 0.465 11 A N 0.570 123.407 122.820 0.028 0.000 1.902 11 A HA -0.220 4.103 4.320 0.005 0.000 0.217 11 A C 2.169 179.834 177.584 0.135 0.000 1.181 11 A CA 1.839 53.914 52.037 0.062 0.000 0.623 11 A CB -0.763 18.253 19.000 0.028 0.000 0.818 11 A HN 0.313 nan 8.150 nan 0.000 0.443 12 S N -1.602 114.208 115.700 0.184 0.000 2.356 12 S HA -0.161 4.312 4.470 0.005 0.000 0.223 12 S C 1.794 176.689 174.600 0.491 0.000 1.032 12 S CA 1.536 59.953 58.200 0.362 0.000 1.005 12 S CB -0.512 63.022 63.200 0.557 0.000 0.867 12 S HN 0.561 nan 8.310 nan 0.000 0.449 13 F N 1.738 121.933 119.950 0.407 0.000 2.216 13 F HA -0.059 4.477 4.527 0.014 0.000 0.300 13 F C 1.993 177.945 175.800 0.253 0.000 1.085 13 F CA 1.590 59.852 58.000 0.437 0.000 1.326 13 F CB -0.274 38.971 39.000 0.409 0.000 1.027 13 F HN 0.291 nan 8.300 nan 0.000 0.497 14 D N 0.237 120.718 120.400 0.136 0.000 2.178 14 D HA -0.189 4.454 4.640 0.005 0.000 0.201 14 D C 1.941 178.221 176.300 -0.034 0.000 0.980 14 D CA 1.298 55.303 54.000 0.008 0.000 0.842 14 D CB -0.007 40.828 40.800 0.059 0.000 0.948 14 D HN 0.242 nan 8.370 nan 0.000 0.472 15 K N -0.669 119.748 120.400 0.028 0.000 2.211 15 K HA -0.067 4.256 4.320 0.005 0.000 0.203 15 K C 1.741 178.343 176.600 0.003 0.000 1.050 15 K CA 1.247 57.554 56.287 0.033 0.000 0.945 15 K CB 0.276 32.829 32.500 0.089 0.000 0.732 15 K HN 0.247 nan 8.250 nan 0.000 0.451 16 V N -1.814 118.064 119.914 -0.060 0.000 3.556 16 V HA 0.093 4.216 4.120 0.005 0.000 0.287 16 V C 1.547 177.512 176.094 -0.216 0.000 1.422 16 V CA -0.082 62.192 62.300 -0.043 0.000 1.038 16 V CB 0.155 32.058 31.823 0.134 0.000 0.850 16 V HN 0.145 nan 8.190 nan 0.000 0.437 17 K N 1.751 121.887 120.400 -0.440 0.000 2.362 17 K HA 0.122 4.445 4.320 0.005 0.000 0.200 17 K C 1.754 178.252 176.600 -0.169 0.000 1.046 17 K CA 1.607 57.599 56.287 -0.491 0.000 0.952 17 K CB -0.561 31.602 32.500 -0.562 0.000 0.753 17 K HN 0.458 nan 8.250 nan 0.000 0.466 18 G N 1.020 109.755 108.800 -0.109 0.000 2.848 18 G HA2 -0.137 3.826 3.960 0.005 0.000 0.208 18 G HA3 -0.137 3.826 3.960 0.005 0.000 0.208 18 G C -0.184 174.701 174.900 -0.025 0.000 1.152 18 G CA 0.151 45.225 45.100 -0.043 0.000 0.789 18 G HN 0.361 nan 8.290 nan 0.000 0.531 19 D N -0.098 120.274 120.400 -0.045 0.000 2.943 19 D HA 0.236 4.879 4.640 0.005 0.000 0.347 19 D C -0.848 175.396 176.300 -0.093 0.000 1.305 19 D CA -1.977 52.002 54.000 -0.036 0.000 0.870 19 D CB 0.866 41.672 40.800 0.010 0.000 1.081 19 D HN 0.039 nan 8.370 nan 0.000 0.492 20 P HA -0.213 nan 4.420 nan 0.000 0.216 20 P C 1.627 178.887 177.300 -0.067 0.000 1.154 20 P CA 0.725 63.794 63.100 -0.052 0.000 0.865 20 P CB 0.415 32.120 31.700 0.008 0.000 0.789 21 V N 0.429 120.350 119.914 0.011 0.000 2.358 21 V HA -0.148 3.975 4.120 0.005 0.000 0.246 21 V C 2.874 179.049 176.094 0.136 0.000 1.047 21 V CA 2.444 64.831 62.300 0.144 0.000 1.035 21 V CB -1.852 30.071 31.823 0.167 0.000 0.658 21 V HN 0.195 nan 8.190 nan 0.000 0.452 22 G N -0.532 108.285 108.800 0.029 0.000 2.432 22 G HA2 -0.214 3.749 3.960 0.005 0.000 0.219 22 G HA3 -0.214 3.749 3.960 0.005 0.000 0.219 22 G C 1.562 176.415 174.900 -0.078 0.000 1.135 22 G CA 0.996 46.137 45.100 0.067 0.000 0.767 22 G HN 0.501 nan 8.290 nan 0.000 0.550 23 I N -0.467 119.853 120.570 -0.417 0.000 2.339 23 I HA 0.017 4.190 4.170 0.005 0.000 0.245 23 I C 2.457 178.365 176.117 -0.349 0.000 1.096 23 I CA 0.207 61.120 61.300 -0.645 0.000 1.408 23 I CB -0.076 37.571 38.000 -0.587 0.000 1.092 23 I HN 0.128 nan 8.210 nan 0.000 0.423 24 L N 0.200 121.238 121.223 -0.307 0.000 2.083 24 L HA -0.264 4.079 4.340 0.005 0.000 0.209 24 L C 2.458 179.076 176.870 -0.420 0.000 1.083 24 L CA 1.866 56.413 54.840 -0.489 0.000 0.752 24 L CB -0.904 40.740 42.059 -0.691 0.000 0.899 24 L HN 0.271 nan 8.230 nan 0.000 0.433 25 Y N 0.179 120.413 120.300 -0.110 0.000 2.128 25 Y HA -0.292 4.262 4.550 0.007 0.000 0.284 25 Y C 2.367 178.268 175.900 0.002 0.000 1.154 25 Y CA 2.044 60.174 58.100 0.051 0.000 1.149 25 Y CB -0.611 37.886 38.460 0.062 0.000 0.976 25 Y HN 0.226 nan 8.280 nan 0.000 0.505 26 A N -0.560 122.254 122.820 -0.010 0.000 1.940 26 A HA -0.158 4.165 4.320 0.005 0.000 0.219 26 A C 2.332 179.816 177.584 -0.168 0.000 1.176 26 A CA 2.047 54.035 52.037 -0.081 0.000 0.631 26 A CB -1.318 17.724 19.000 0.069 0.000 0.814 26 A HN 0.376 nan 8.150 nan 0.000 0.446 27 V N -1.030 118.747 119.914 -0.230 0.000 2.307 27 V HA -0.190 3.934 4.120 0.005 0.000 0.245 27 V C 2.321 178.431 176.094 0.028 0.000 1.045 27 V CA 1.778 63.950 62.300 -0.213 0.000 1.024 27 V CB -0.934 30.630 31.823 -0.431 0.000 0.651 27 V HN 0.535 nan 8.190 nan 0.000 0.449 28 F N 0.578 120.435 119.950 -0.156 0.000 2.216 28 F HA -0.096 4.436 4.527 0.008 0.000 0.300 28 F C 2.365 178.065 175.800 -0.168 0.000 1.085 28 F CA 1.154 59.078 58.000 -0.127 0.000 1.326 28 F CB -0.759 38.170 39.000 -0.118 0.000 1.027 28 F HN 0.138 nan 8.300 nan 0.000 0.497 29 K N -0.014 120.323 120.400 -0.105 0.000 2.155 29 K HA -0.043 4.280 4.320 0.005 0.000 0.203 29 K C 2.144 178.688 176.600 -0.092 0.000 1.052 29 K CA 0.922 57.093 56.287 -0.194 0.000 0.948 29 K CB -0.086 32.168 32.500 -0.410 0.000 0.728 29 K HN 0.173 nan 8.250 nan 0.000 0.448 30 A N 0.665 123.447 122.820 -0.062 0.000 1.968 30 A HA -0.101 4.222 4.320 0.005 0.000 0.217 30 A C 0.503 178.092 177.584 0.009 0.000 1.169 30 A CA 1.235 53.256 52.037 -0.026 0.000 0.638 30 A CB 0.127 19.113 19.000 -0.022 0.000 0.812 30 A HN 0.296 nan 8.150 nan 0.000 0.446 31 D N -2.161 118.260 120.400 0.036 0.000 2.319 31 D HA 0.234 4.877 4.640 0.005 0.000 0.237 31 D C -2.409 173.918 176.300 0.044 0.000 1.353 31 D CA -1.563 52.468 54.000 0.052 0.000 0.992 31 D CB 1.364 42.219 40.800 0.091 0.000 1.368 31 D HN -0.050 nan 8.370 nan 0.000 0.564 32 P HA -0.140 nan 4.420 nan 0.000 0.223 32 P C 1.191 178.469 177.300 -0.037 0.000 1.144 32 P CA 0.790 63.868 63.100 -0.036 0.000 0.783 32 P CB 0.169 31.847 31.700 -0.037 0.000 0.771 33 S N -1.200 114.505 115.700 0.009 0.000 2.489 33 S HA -0.026 4.447 4.470 0.005 0.000 0.228 33 S C 1.951 176.585 174.600 0.056 0.000 0.995 33 S CA 0.226 58.441 58.200 0.025 0.000 0.934 33 S CB -1.252 61.971 63.200 0.038 0.000 0.771 33 S HN 0.064 nan 8.310 nan 0.000 0.522 34 I N 1.037 121.659 120.570 0.088 0.000 2.233 34 I HA -0.117 4.056 4.170 0.005 0.000 0.243 34 I C 2.751 178.918 176.117 0.084 0.000 1.093 34 I CA 1.636 63.048 61.300 0.186 0.000 1.380 34 I CB -0.377 37.818 38.000 0.325 0.000 1.067 34 I HN 0.364 nan 8.210 nan 0.000 0.413 35 M N 0.975 120.391 119.600 -0.308 0.000 2.149 35 M HA -0.210 4.273 4.480 0.005 0.000 0.261 35 M C 2.220 178.417 176.300 -0.171 0.000 1.064 35 M CA 2.118 56.966 55.300 -0.754 0.000 1.102 35 M CB -0.126 31.964 32.600 -0.850 0.000 1.369 35 M HN 0.252 nan 8.290 nan 0.000 0.408 36 A N -0.120 122.664 122.820 -0.059 0.000 2.216 36 A HA -0.101 4.222 4.320 0.005 0.000 0.214 36 A C 1.866 179.480 177.584 0.051 0.000 1.160 36 A CA 1.083 53.126 52.037 0.010 0.000 0.725 36 A CB -0.528 18.473 19.000 0.001 0.000 0.784 36 A HN 0.518 nan 8.150 nan 0.000 0.472 37 K N -1.114 119.346 120.400 0.100 0.000 2.418 37 K HA 0.090 4.414 4.320 0.005 0.000 0.195 37 K C -0.848 175.740 176.600 -0.020 0.000 1.035 37 K CA 0.152 56.459 56.287 0.034 0.000 1.003 37 K CB 0.033 32.531 32.500 -0.003 0.000 0.793 37 K HN 0.478 nan 8.250 nan 0.000 0.494 38 F N 1.539 121.440 119.950 -0.082 0.000 2.371 38 F HA 0.024 4.554 4.527 0.006 0.000 0.363 38 F C 1.880 177.583 175.800 -0.162 0.000 1.122 38 F CA -0.412 57.500 58.000 -0.148 0.000 1.129 38 F CB 1.248 40.167 39.000 -0.134 0.000 1.173 38 F HN -0.001 nan 8.300 nan 0.000 0.489 39 T N -0.753 113.775 114.554 -0.044 0.000 2.803 39 T HA -0.285 4.069 4.350 0.005 0.000 0.269 39 T C 1.786 176.446 174.700 -0.066 0.000 1.052 39 T CA 1.598 63.671 62.100 -0.046 0.000 1.136 39 T CB -0.158 68.675 68.868 -0.058 0.000 0.864 39 T HN 0.474 nan 8.240 nan 0.000 0.467 40 Q N 0.307 119.996 119.800 -0.184 0.000 2.291 40 Q HA 0.175 4.518 4.340 0.005 0.000 0.205 40 Q C 1.258 177.128 176.000 -0.217 0.000 0.970 40 Q CA 1.330 56.959 55.803 -0.291 0.000 0.876 40 Q CB -0.523 27.890 28.738 -0.543 0.000 0.935 40 Q HN 0.836 nan 8.270 nan 0.000 0.455 41 F N -1.252 118.751 119.950 0.089 0.000 2.746 41 F HA 0.496 5.026 4.527 0.006 0.000 0.313 41 F C 0.852 176.653 175.800 0.001 0.000 1.095 41 F CA -0.453 57.576 58.000 0.048 0.000 1.224 41 F CB 0.155 39.151 39.000 -0.007 0.000 1.060 41 F HN -0.049 nan 8.300 nan 0.000 0.584 42 A N 0.794 123.703 122.820 0.148 0.000 2.498 42 A HA 0.387 4.710 4.320 0.005 0.000 0.239 42 A C 1.505 179.128 177.584 0.065 0.000 1.068 42 A CA 0.799 52.880 52.037 0.074 0.000 0.766 42 A CB -0.633 18.393 19.000 0.044 0.000 1.003 42 A HN 0.895 nan 8.150 nan 0.000 0.497 43 G N 1.258 110.083 108.800 0.042 0.000 2.155 43 G HA2 -0.235 3.728 3.960 0.005 0.000 0.257 43 G HA3 -0.235 3.728 3.960 0.005 0.000 0.257 43 G C 0.217 175.144 174.900 0.046 0.000 0.983 43 G CA 1.059 46.181 45.100 0.037 0.000 0.676 43 G HN 0.875 nan 8.290 nan 0.000 0.528 44 K N -0.411 120.025 120.400 0.060 0.000 2.346 44 K HA 0.503 4.826 4.320 0.005 0.000 0.238 44 K C -1.065 175.559 176.600 0.040 0.000 1.039 44 K CA -0.776 55.551 56.287 0.065 0.000 0.861 44 K CB 1.329 33.898 32.500 0.116 0.000 1.278 44 K HN 0.105 nan 8.250 nan 0.000 0.460 45 D N 1.407 121.826 120.400 0.031 0.000 2.317 45 D HA 0.048 4.691 4.640 0.005 0.000 0.234 45 D C 0.723 177.027 176.300 0.006 0.000 1.112 45 D CA -0.464 53.545 54.000 0.015 0.000 0.840 45 D CB 1.023 41.830 40.800 0.012 0.000 1.078 45 D HN 0.357 nan 8.370 nan 0.000 0.486 46 L N 3.964 125.193 121.223 0.010 0.000 2.081 46 L HA -0.130 4.214 4.340 0.005 0.000 0.212 46 L C 1.622 178.497 176.870 0.008 0.000 1.080 46 L CA 1.847 56.697 54.840 0.016 0.000 0.754 46 L CB -0.447 41.638 42.059 0.042 0.000 0.893 46 L HN 0.486 nan 8.230 nan 0.000 0.433 47 E N -0.472 119.752 120.200 0.041 0.000 2.150 47 E HA -0.120 4.233 4.350 0.005 0.000 0.193 47 E C 2.262 178.821 176.600 -0.068 0.000 0.985 47 E CA 1.290 57.699 56.400 0.015 0.000 0.814 47 E CB -0.299 29.416 29.700 0.025 0.000 0.752 47 E HN 0.557 nan 8.360 nan 0.000 0.466 48 S N 0.818 116.486 115.700 -0.053 0.000 2.436 48 S HA -0.012 4.461 4.470 0.005 0.000 0.228 48 S C 2.092 176.640 174.600 -0.086 0.000 1.014 48 S CA 0.679 58.844 58.200 -0.059 0.000 0.950 48 S CB -0.103 63.086 63.200 -0.018 0.000 0.784 48 S HN 0.436 nan 8.310 nan 0.000 0.504 49 I N -0.513 119.980 120.570 -0.128 0.000 3.427 49 I HA 0.211 4.384 4.170 0.005 0.000 0.288 49 I C 1.994 177.822 176.117 -0.481 0.000 1.249 49 I CA 0.568 61.772 61.300 -0.159 0.000 1.421 49 I CB -0.231 37.725 38.000 -0.073 0.000 1.086 49 I HN 0.046 nan 8.210 nan 0.000 0.448 50 K N 2.338 122.320 120.400 -0.698 0.000 2.113 50 K HA -0.135 4.189 4.320 0.005 0.000 0.208 50 K C 1.728 177.961 176.600 -0.612 0.000 1.047 50 K CA 1.791 57.404 56.287 -1.124 0.000 0.928 50 K CB -0.326 31.775 32.500 -0.666 0.000 0.716 50 K HN 0.521 nan 8.250 nan 0.000 0.446 51 G N 1.326 109.939 108.800 -0.311 0.000 3.383 51 G HA2 0.018 3.981 3.960 0.005 0.000 0.251 51 G HA3 0.018 3.981 3.960 0.005 0.000 0.251 51 G C 0.165 175.044 174.900 -0.034 0.000 1.203 51 G CA 0.128 45.147 45.100 -0.135 0.000 0.852 51 G HN 0.453 nan 8.290 nan 0.000 0.531 52 T N -3.821 110.736 114.554 0.004 0.000 2.944 52 T HA 0.625 4.978 4.350 0.005 0.000 0.284 52 T C 1.604 176.406 174.700 0.169 0.000 1.010 52 T CA 0.153 62.309 62.100 0.093 0.000 1.025 52 T CB 1.947 70.889 68.868 0.123 0.000 1.079 52 T HN 0.078 nan 8.240 nan 0.000 0.516 53 A N 1.201 124.114 122.820 0.155 0.000 1.933 53 A HA 0.133 4.456 4.320 0.005 0.000 0.218 53 A C -0.169 177.545 177.584 0.216 0.000 1.175 53 A CA 1.008 53.141 52.037 0.160 0.000 0.628 53 A CB -1.935 17.134 19.000 0.115 0.000 0.814 53 A HN 0.747 nan 8.150 nan 0.000 0.444 54 P HA -0.148 nan 4.420 nan 0.000 0.216 54 P C 1.391 179.069 177.300 0.630 0.000 1.150 54 P CA 0.841 64.179 63.100 0.396 0.000 0.837 54 P CB -0.166 31.762 31.700 0.380 0.000 0.786 55 F N 1.004 121.219 119.950 0.441 0.000 2.146 55 F HA -0.152 4.376 4.527 0.003 0.000 0.298 55 F C 2.416 178.337 175.800 0.203 0.000 1.096 55 F CA 1.638 59.812 58.000 0.291 0.000 1.275 55 F CB -0.301 38.687 39.000 -0.021 0.000 1.008 55 F HN -0.110 nan 8.300 nan 0.000 0.480 56 E N -0.734 119.675 120.200 0.349 0.000 2.106 56 E HA -0.169 4.184 4.350 0.005 0.000 0.192 56 E C 1.993 178.669 176.600 0.126 0.000 0.984 56 E CA 1.872 58.393 56.400 0.200 0.000 0.806 56 E CB -0.297 29.499 29.700 0.160 0.000 0.750 56 E HN 0.313 nan 8.360 nan 0.000 0.458 57 T N -0.545 114.088 114.554 0.131 0.000 2.708 57 T HA -0.158 4.195 4.350 0.005 0.000 0.266 57 T C 1.359 176.057 174.700 -0.003 0.000 1.037 57 T CA 1.729 63.855 62.100 0.042 0.000 1.146 57 T CB -0.500 68.370 68.868 0.003 0.000 0.865 57 T HN 0.374 nan 8.240 nan 0.000 0.435 58 H N 0.707 119.858 119.070 0.135 0.000 2.352 58 H HA 0.044 4.603 4.556 0.005 0.000 0.299 58 H C 2.429 177.783 175.328 0.044 0.000 1.097 58 H CA 1.468 57.599 56.048 0.140 0.000 1.311 58 H CB -0.222 29.682 29.762 0.238 0.000 1.377 58 H HN 0.373 nan 8.280 nan 0.000 0.504 59 A N 0.477 123.320 122.820 0.038 0.000 1.933 59 A HA -0.211 4.112 4.320 0.005 0.000 0.218 59 A C 2.039 179.647 177.584 0.040 0.000 1.175 59 A CA 1.921 53.917 52.037 -0.067 0.000 0.628 59 A CB -0.550 18.372 19.000 -0.129 0.000 0.814 59 A HN 0.512 nan 8.150 nan 0.000 0.444 60 N N -0.888 117.850 118.700 0.063 0.000 2.188 60 N HA -0.110 4.633 4.740 0.005 0.000 0.184 60 N C 1.977 177.555 175.510 0.113 0.000 1.018 60 N CA 1.097 54.195 53.050 0.080 0.000 0.858 60 N CB -0.137 38.389 38.487 0.066 0.000 0.989 60 N HN 0.440 nan 8.380 nan 0.000 0.426 61 R N 0.307 120.876 120.500 0.115 0.000 2.081 61 R HA -0.036 4.307 4.340 0.005 0.000 0.235 61 R C 1.864 178.294 176.300 0.216 0.000 1.131 61 R CA 1.010 57.198 56.100 0.147 0.000 0.960 61 R CB -0.219 30.154 30.300 0.123 0.000 0.856 61 R HN 0.296 nan 8.270 nan 0.000 0.436 62 I N -0.334 120.372 120.570 0.227 0.000 2.296 62 I HA -0.170 4.003 4.170 0.005 0.000 0.242 62 I C 2.068 178.361 176.117 0.294 0.000 1.087 62 I CA 0.742 62.212 61.300 0.284 0.000 1.393 62 I CB 0.038 38.209 38.000 0.285 0.000 1.093 62 I HN -0.076 nan 8.210 nan 0.000 0.421 63 V N 0.923 120.969 119.914 0.221 0.000 2.667 63 V HA -0.110 4.013 4.120 0.005 0.000 0.252 63 V C 2.539 178.819 176.094 0.310 0.000 1.065 63 V CA 1.741 64.195 62.300 0.257 0.000 1.083 63 V CB -1.307 30.618 31.823 0.170 0.000 0.692 63 V HN 0.561 nan 8.190 nan 0.000 0.468 64 G N -0.593 108.356 108.800 0.247 0.000 2.469 64 G HA2 -0.329 3.634 3.960 0.005 0.000 0.219 64 G HA3 -0.329 3.634 3.960 0.005 0.000 0.219 64 G C 1.589 176.633 174.900 0.240 0.000 1.150 64 G CA 1.062 46.297 45.100 0.225 0.000 0.763 64 G HN 0.507 nan 8.290 nan 0.000 0.561 65 F N -0.227 119.802 119.950 0.133 0.000 2.206 65 F HA 0.137 4.667 4.527 0.005 0.000 0.298 65 F C 2.176 178.008 175.800 0.052 0.000 1.090 65 F CA 0.941 58.998 58.000 0.095 0.000 1.323 65 F CB -0.052 39.025 39.000 0.128 0.000 1.028 65 F HN 0.136 nan 8.300 nan 0.000 0.492 66 F N 0.032 119.979 119.950 -0.005 0.000 2.134 66 F HA -0.199 4.329 4.527 0.003 0.000 0.299 66 F C 2.703 178.293 175.800 -0.350 0.000 1.097 66 F CA 1.741 59.596 58.000 -0.243 0.000 1.264 66 F CB -0.974 37.938 39.000 -0.146 0.000 1.001 66 F HN -0.032 nan 8.300 nan 0.000 0.479 67 S N -0.116 115.556 115.700 -0.048 0.000 2.383 67 S HA -0.286 4.187 4.470 0.005 0.000 0.229 67 S C 2.230 176.704 174.600 -0.210 0.000 1.030 67 S CA 1.720 59.886 58.200 -0.057 0.000 1.002 67 S CB -0.510 62.845 63.200 0.260 0.000 0.829 67 S HN 0.510 nan 8.310 nan 0.000 0.467 68 K N 0.311 120.567 120.400 -0.239 0.000 2.063 68 K HA -0.062 4.262 4.320 0.005 0.000 0.208 68 K C 1.947 178.290 176.600 -0.429 0.000 1.048 68 K CA 1.758 57.862 56.287 -0.306 0.000 0.928 68 K CB -0.255 32.016 32.500 -0.381 0.000 0.713 68 K HN 0.451 nan 8.250 nan 0.000 0.442 69 I N 0.576 120.778 120.570 -0.613 0.000 2.286 69 I HA -0.225 3.948 4.170 0.005 0.000 0.245 69 I C 1.883 177.611 176.117 -0.648 0.000 1.104 69 I CA 0.428 61.321 61.300 -0.677 0.000 1.397 69 I CB -0.084 37.371 38.000 -0.908 0.000 1.072 69 I HN 0.172 nan 8.210 nan 0.000 0.417 70 I N 0.920 121.027 120.570 -0.771 0.000 2.286 70 I HA -0.172 4.001 4.170 0.005 0.000 0.248 70 I C 2.641 178.518 176.117 -0.400 0.000 1.115 70 I CA 1.570 62.465 61.300 -0.674 0.000 1.392 70 I CB -2.007 35.484 38.000 -0.848 0.000 1.065 70 I HN 0.210 nan 8.210 nan 0.000 0.418 71 G N 1.038 109.654 108.800 -0.307 0.000 2.448 71 G HA2 -0.205 3.758 3.960 0.005 0.000 0.219 71 G HA3 -0.205 3.758 3.960 0.005 0.000 0.219 71 G C 1.252 176.044 174.900 -0.179 0.000 1.127 71 G CA 0.628 45.617 45.100 -0.185 0.000 0.766 71 G HN 0.653 nan 8.290 nan 0.000 0.552 72 E N 0.128 120.195 120.200 -0.222 0.000 2.501 72 E HA 0.217 4.570 4.350 0.005 0.000 0.200 72 E C 0.249 176.740 176.600 -0.182 0.000 1.016 72 E CA -0.556 55.735 56.400 -0.182 0.000 0.921 72 E CB -0.182 29.413 29.700 -0.176 0.000 1.034 72 E HN 0.242 nan 8.360 nan 0.000 0.468 73 L N 2.676 123.768 121.223 -0.218 0.000 2.514 73 L HA 0.059 4.402 4.340 0.005 0.000 0.280 73 L C -1.507 175.277 176.870 -0.144 0.000 1.223 73 L CA -0.894 53.826 54.840 -0.201 0.000 0.864 73 L CB 0.142 42.058 42.059 -0.239 0.000 1.118 73 L HN 0.098 nan 8.230 nan 0.000 0.494 74 P HA 0.038 nan 4.420 nan 0.000 0.266 74 P C -0.336 176.903 177.300 -0.101 0.000 1.561 74 P CA 0.011 63.041 63.100 -0.118 0.000 1.089 74 P CB 0.025 31.673 31.700 -0.087 0.000 1.534 75 N N 1.974 120.611 118.700 -0.104 0.000 3.188 75 N HA 0.105 4.848 4.740 0.005 0.000 0.279 75 N C 0.813 176.267 175.510 -0.093 0.000 1.213 75 N CA -0.204 52.798 53.050 -0.079 0.000 1.138 75 N CB 0.109 38.555 38.487 -0.068 0.000 1.417 75 N HN 0.144 nan 8.380 nan 0.000 0.526 76 I N -1.392 119.125 120.570 -0.089 0.000 4.057 76 I HA 0.189 4.362 4.170 0.005 0.000 0.334 76 I C 1.616 177.715 176.117 -0.030 0.000 1.308 76 I CA -0.201 61.041 61.300 -0.096 0.000 1.125 76 I CB 0.111 38.039 38.000 -0.121 0.000 1.034 76 I HN 0.199 nan 8.210 nan 0.000 0.401 77 E N 2.520 122.714 120.200 -0.010 0.000 2.097 77 E HA -0.239 4.114 4.350 0.005 0.000 0.196 77 E C 2.285 178.911 176.600 0.043 0.000 1.000 77 E CA 2.188 58.600 56.400 0.020 0.000 0.804 77 E CB -0.032 29.677 29.700 0.014 0.000 0.740 77 E HN 0.647 nan 8.360 nan 0.000 0.454 78 A N 0.643 123.482 122.820 0.033 0.000 1.930 78 A HA -0.178 4.145 4.320 0.005 0.000 0.217 78 A C 1.846 179.493 177.584 0.104 0.000 1.175 78 A CA 1.735 53.805 52.037 0.055 0.000 0.627 78 A CB -0.416 18.606 19.000 0.037 0.000 0.815 78 A HN 0.261 nan 8.150 nan 0.000 0.443 79 D N -0.375 120.081 120.400 0.094 0.000 2.183 79 D HA -0.059 4.584 4.640 0.005 0.000 0.203 79 D C 2.060 178.550 176.300 0.318 0.000 0.969 79 D CA 1.131 55.250 54.000 0.198 0.000 0.842 79 D CB -0.231 40.531 40.800 -0.062 0.000 0.957 79 D HN 0.203 nan 8.370 nan 0.000 0.484 80 V N 1.595 121.631 119.914 0.204 0.000 2.343 80 V HA -0.225 3.898 4.120 0.005 0.000 0.247 80 V C 2.072 178.315 176.094 0.248 0.000 1.051 80 V CA 1.328 63.764 62.300 0.226 0.000 1.036 80 V CB -0.449 31.443 31.823 0.115 0.000 0.654 80 V HN 0.136 nan 8.190 nan 0.000 0.451 81 N N 0.238 119.041 118.700 0.171 0.000 2.069 81 N HA -0.150 4.593 4.740 0.005 0.000 0.191 81 N C 1.948 177.541 175.510 0.138 0.000 1.031 81 N CA 2.060 55.189 53.050 0.132 0.000 0.852 81 N CB -0.711 37.830 38.487 0.091 0.000 1.018 81 N HN 0.450 nan 8.380 nan 0.000 0.423 82 T N 0.763 115.423 114.554 0.177 0.000 2.746 82 T HA -0.121 4.232 4.350 0.005 0.000 0.267 82 T C 1.654 176.432 174.700 0.129 0.000 1.039 82 T CA 0.835 63.022 62.100 0.145 0.000 1.142 82 T CB -0.478 68.511 68.868 0.200 0.000 0.866 82 T HN 0.261 nan 8.240 nan 0.000 0.444 83 F N 2.008 122.007 119.950 0.082 0.000 2.095 83 F HA -0.167 4.364 4.527 0.006 0.000 0.298 83 F C 2.186 178.012 175.800 0.045 0.000 1.104 83 F CA 1.003 59.015 58.000 0.020 0.000 1.232 83 F CB -0.651 38.380 39.000 0.050 0.000 0.987 83 F HN -0.079 nan 8.300 nan 0.000 0.475 84 V N 0.717 120.624 119.914 -0.012 0.000 2.343 84 V HA -0.294 3.830 4.120 0.005 0.000 0.247 84 V C 2.796 178.819 176.094 -0.119 0.000 1.051 84 V CA 1.738 63.971 62.300 -0.112 0.000 1.036 84 V CB -1.598 30.261 31.823 0.061 0.000 0.654 84 V HN 0.527 nan 8.190 nan 0.000 0.451 85 A N 0.683 123.471 122.820 -0.053 0.000 1.940 85 A HA -0.222 4.102 4.320 0.005 0.000 0.219 85 A C 2.490 180.018 177.584 -0.094 0.000 1.176 85 A CA 2.482 54.487 52.037 -0.053 0.000 0.631 85 A CB -0.588 18.400 19.000 -0.020 0.000 0.814 85 A HN 0.701 nan 8.150 nan 0.000 0.446 86 S N -1.936 113.695 115.700 -0.115 0.000 2.458 86 S HA -0.007 4.466 4.470 0.005 0.000 0.223 86 S C 1.640 176.060 174.600 -0.301 0.000 1.019 86 S CA 0.992 59.094 58.200 -0.163 0.000 0.937 86 S CB -0.496 62.630 63.200 -0.123 0.000 0.788 86 S HN 0.651 nan 8.310 nan 0.000 0.511 87 H N 0.889 119.702 119.070 -0.429 0.000 2.553 87 H HA 0.397 4.956 4.556 0.005 0.000 0.276 87 H C 1.953 177.109 175.328 -0.288 0.000 0.979 87 H CA 0.859 56.643 56.048 -0.441 0.000 1.268 87 H CB 0.046 29.300 29.762 -0.847 0.000 1.450 87 H HN 0.354 nan 8.280 nan 0.000 0.527 88 K N 0.786 121.104 120.400 -0.138 0.000 2.063 88 K HA -0.093 4.230 4.320 0.005 0.000 0.208 88 K C -0.833 175.721 176.600 -0.078 0.000 1.048 88 K CA 1.424 57.663 56.287 -0.081 0.000 0.928 88 K CB -0.428 32.037 32.500 -0.059 0.000 0.713 88 K HN 0.247 nan 8.250 nan 0.000 0.442 89 P HA -0.068 nan 4.420 nan 0.000 0.226 89 P C 0.015 177.249 177.300 -0.110 0.000 1.153 89 P CA 0.974 64.016 63.100 -0.096 0.000 0.777 89 P CB 0.103 31.743 31.700 -0.101 0.000 0.794 90 R N -1.013 119.400 120.500 -0.144 0.000 2.313 90 R HA 0.257 4.600 4.340 0.005 0.000 0.199 90 R C 1.170 177.419 176.300 -0.086 0.000 0.958 90 R CA 0.577 56.591 56.100 -0.145 0.000 1.047 90 R CB -0.553 29.608 30.300 -0.230 0.000 0.955 90 R HN 0.090 nan 8.270 nan 0.000 0.481 91 G N 1.414 110.177 108.800 -0.061 0.000 2.198 91 G HA2 -0.268 3.695 3.960 0.005 0.000 0.260 91 G HA3 -0.268 3.695 3.960 0.005 0.000 0.260 91 G C 0.257 175.159 174.900 0.004 0.000 1.025 91 G CA 0.120 45.202 45.100 -0.029 0.000 0.769 91 G HN 0.165 nan 8.290 nan 0.000 0.507 92 V N 1.556 121.485 119.914 0.025 0.000 2.599 92 V HA 0.409 4.532 4.120 0.005 0.000 0.300 92 V C 1.414 177.563 176.094 0.090 0.000 1.034 92 V CA 0.785 63.138 62.300 0.088 0.000 1.115 92 V CB 0.684 32.596 31.823 0.148 0.000 0.934 92 V HN 0.825 nan 8.190 nan 0.000 0.485 93 T N 1.005 115.617 114.554 0.097 0.000 2.927 93 T HA 0.325 4.678 4.350 0.005 0.000 0.281 93 T C 1.089 175.874 174.700 0.141 0.000 0.998 93 T CA -0.432 61.719 62.100 0.085 0.000 1.019 93 T CB 0.870 69.764 68.868 0.044 0.000 1.061 93 T HN 0.657 nan 8.240 nan 0.000 0.518 94 H N 0.048 119.043 119.070 -0.126 0.000 2.387 94 H HA -0.099 4.461 4.556 0.006 0.000 0.299 94 H C 1.469 176.774 175.328 -0.039 0.000 1.090 94 H CA 1.349 57.246 56.048 -0.253 0.000 1.332 94 H CB 0.227 29.677 29.762 -0.520 0.000 1.386 94 H HN 0.668 nan 8.280 nan 0.000 0.516 95 D N 0.762 121.229 120.400 0.111 0.000 2.104 95 D HA -0.153 4.490 4.640 0.005 0.000 0.194 95 D C 2.161 178.532 176.300 0.119 0.000 0.994 95 D CA 1.085 55.142 54.000 0.096 0.000 0.830 95 D CB -0.238 40.600 40.800 0.063 0.000 0.959 95 D HN 0.494 nan 8.370 nan 0.000 0.452 96 Q N -0.378 119.505 119.800 0.138 0.000 2.079 96 Q HA -0.109 4.234 4.340 0.005 0.000 0.200 96 Q C 2.148 178.293 176.000 0.242 0.000 0.974 96 Q CA 0.476 56.388 55.803 0.182 0.000 0.840 96 Q CB -0.000 28.851 28.738 0.188 0.000 0.898 96 Q HN 0.149 nan 8.270 nan 0.000 0.430 97 L N 1.125 122.497 121.223 0.248 0.000 2.042 97 L HA -0.209 4.134 4.340 0.005 0.000 0.210 97 L C 1.579 178.524 176.870 0.125 0.000 1.076 97 L CA 1.810 56.829 54.840 0.299 0.000 0.749 97 L CB -0.995 41.322 42.059 0.431 0.000 0.893 97 L HN 0.266 nan 8.230 nan 0.000 0.432 98 N N -0.854 117.891 118.700 0.076 0.000 2.244 98 N HA -0.157 4.586 4.740 0.005 0.000 0.183 98 N C 1.398 176.913 175.510 0.008 0.000 1.016 98 N CA 1.088 54.105 53.050 -0.055 0.000 0.866 98 N CB -0.089 38.419 38.487 0.036 0.000 0.980 98 N HN 0.529 nan 8.380 nan 0.000 0.430 99 N N -0.061 118.695 118.700 0.093 0.000 2.270 99 N HA -0.096 4.648 4.740 0.005 0.000 0.181 99 N C 1.341 176.934 175.510 0.137 0.000 1.016 99 N CA 0.351 53.460 53.050 0.099 0.000 0.870 99 N CB -0.065 38.487 38.487 0.108 0.000 0.979 99 N HN 0.137 nan 8.380 nan 0.000 0.431 100 F N 2.581 122.578 119.950 0.079 0.000 2.095 100 F HA -0.140 4.391 4.527 0.006 0.000 0.298 100 F C 2.534 178.397 175.800 0.105 0.000 1.104 100 F CA 1.386 59.454 58.000 0.113 0.000 1.232 100 F CB -0.134 38.978 39.000 0.188 0.000 0.987 100 F HN -0.136 nan 8.300 nan 0.000 0.475 101 R N 0.402 121.096 120.500 0.323 0.000 2.073 101 R HA -0.137 4.206 4.340 0.005 0.000 0.234 101 R C 2.333 178.709 176.300 0.126 0.000 1.134 101 R CA 1.505 57.738 56.100 0.222 0.000 0.952 101 R CB -0.764 29.415 30.300 -0.202 0.000 0.850 101 R HN 0.318 nan 8.270 nan 0.000 0.433 102 A N 0.351 123.195 122.820 0.041 0.000 1.902 102 A HA -0.064 4.259 4.320 0.005 0.000 0.217 102 A C 2.404 179.971 177.584 -0.028 0.000 1.181 102 A CA 1.706 53.747 52.037 0.006 0.000 0.623 102 A CB -1.301 17.700 19.000 0.002 0.000 0.818 102 A HN 0.619 nan 8.150 nan 0.000 0.443 103 G N -1.354 107.422 108.800 -0.040 0.000 2.418 103 G HA2 -0.224 3.739 3.960 0.005 0.000 0.217 103 G HA3 -0.224 3.739 3.960 0.005 0.000 0.217 103 G C 1.506 176.343 174.900 -0.104 0.000 1.158 103 G CA 1.072 46.117 45.100 -0.092 0.000 0.771 103 G HN 0.531 nan 8.290 nan 0.000 0.545 104 F N 1.017 120.801 119.950 -0.276 0.000 2.134 104 F HA -0.107 4.423 4.527 0.005 0.000 0.299 104 F C 2.637 178.309 175.800 -0.213 0.000 1.097 104 F CA 1.488 59.316 58.000 -0.286 0.000 1.264 104 F CB -0.013 38.800 39.000 -0.312 0.000 1.001 104 F HN 0.008 nan 8.300 nan 0.000 0.479 105 V N -0.727 118.998 119.914 -0.314 0.000 2.453 105 V HA -0.237 3.886 4.120 0.005 0.000 0.247 105 V C 2.438 178.212 176.094 -0.533 0.000 1.048 105 V CA 1.891 63.875 62.300 -0.527 0.000 1.049 105 V CB -0.654 31.048 31.823 -0.201 0.000 0.672 105 V HN 0.336 nan 8.190 nan 0.000 0.457 106 S N -1.095 114.432 115.700 -0.288 0.000 2.370 106 S HA -0.253 4.220 4.470 0.005 0.000 0.226 106 S C 1.844 176.322 174.600 -0.203 0.000 1.033 106 S CA 2.023 60.095 58.200 -0.213 0.000 1.011 106 S CB -0.451 62.684 63.200 -0.109 0.000 0.852 106 S HN 0.703 nan 8.310 nan 0.000 0.457 107 Y N 1.949 122.073 120.300 -0.293 0.000 2.081 107 Y HA -0.225 4.326 4.550 0.002 0.000 0.280 107 Y C 2.272 178.013 175.900 -0.265 0.000 1.163 107 Y CA 1.749 59.717 58.100 -0.221 0.000 1.135 107 Y CB -0.268 38.000 38.460 -0.321 0.000 0.970 107 Y HN 0.151 nan 8.280 nan 0.000 0.498 108 M N 0.265 119.591 119.600 -0.457 0.000 2.159 108 M HA -0.215 4.268 4.480 0.005 0.000 0.263 108 M C 2.007 177.978 176.300 -0.548 0.000 1.063 108 M CA 1.711 56.664 55.300 -0.577 0.000 1.110 108 M CB -0.984 30.987 32.600 -1.048 0.000 1.374 108 M HN 0.273 nan 8.290 nan 0.000 0.411 109 K N -0.132 119.868 120.400 -0.666 0.000 2.148 109 K HA 0.006 4.329 4.320 0.005 0.000 0.204 109 K C 1.937 178.397 176.600 -0.233 0.000 1.050 109 K CA 1.241 57.293 56.287 -0.392 0.000 0.942 109 K CB -0.080 32.220 32.500 -0.333 0.000 0.724 109 K HN 0.283 nan 8.250 nan 0.000 0.446 110 A N 0.294 122.948 122.820 -0.276 0.000 2.123 110 A HA -0.069 4.254 4.320 0.005 0.000 0.214 110 A C 1.277 178.546 177.584 -0.525 0.000 1.152 110 A CA 0.845 52.681 52.037 -0.335 0.000 0.728 110 A CB -0.245 18.549 19.000 -0.343 0.000 0.814 110 A HN 0.292 nan 8.150 nan 0.000 0.464 111 H N -1.140 117.682 119.070 -0.414 0.000 2.885 111 H HA 0.103 4.659 4.556 0.000 0.000 0.260 111 H C 0.474 175.699 175.328 -0.172 0.000 0.985 111 H CA 1.040 56.879 56.048 -0.348 0.000 1.210 111 H CB 0.629 30.037 29.762 -0.590 0.000 1.466 111 H HN 0.590 nan 8.280 nan 0.000 0.493 112 T N -1.562 112.985 114.554 -0.011 0.000 2.864 112 T HA 0.145 4.498 4.350 0.005 0.000 0.289 112 T C -0.484 174.265 174.700 0.082 0.000 1.082 112 T CA -0.972 61.166 62.100 0.063 0.000 1.009 112 T CB 2.843 71.798 68.868 0.144 0.000 1.234 112 T HN -0.119 nan 8.240 nan 0.000 0.526 113 D N 0.724 121.185 120.400 0.102 0.000 2.435 113 D HA 0.154 4.797 4.640 0.005 0.000 0.230 113 D C -0.004 176.405 176.300 0.182 0.000 1.215 113 D CA -0.910 53.154 54.000 0.108 0.000 0.947 113 D CB -0.269 40.572 40.800 0.068 0.000 1.048 113 D HN 0.494 nan 8.370 nan 0.000 0.512 114 F N 3.118 123.087 119.950 0.030 0.000 2.780 114 F HA 0.190 4.718 4.527 0.002 0.000 0.299 114 F C 1.818 177.669 175.800 0.085 0.000 1.146 114 F CA 0.357 58.395 58.000 0.064 0.000 1.428 114 F CB 0.185 39.194 39.000 0.015 0.000 1.115 114 F HN 0.409 nan 8.300 nan 0.000 0.583 115 A N 0.305 123.170 122.820 0.075 0.000 1.873 115 A HA -0.035 4.289 4.320 0.005 0.000 0.215 115 A C 2.499 180.042 177.584 -0.067 0.000 1.186 115 A CA 1.541 53.580 52.037 0.003 0.000 0.616 115 A CB -1.650 nan 19.000 nan 0.000 0.823 115 A HN 0.415 nan 8.150 nan 0.000 0.442 116 G N -1.179 107.599 108.800 -0.036 0.000 2.509 116 G HA2 0.143 4.106 3.960 0.005 0.000 0.218 116 G HA3 0.143 4.106 3.960 0.005 0.000 0.218 116 G C 1.196 176.053 174.900 -0.073 0.000 1.124 116 G CA 1.124 46.199 45.100 -0.042 0.000 0.776 116 G HN 0.882 nan 8.290 nan 0.000 0.547 117 A N -0.323 122.421 122.820 -0.125 0.000 2.390 117 A HA 0.413 4.737 4.320 0.005 0.000 0.232 117 A C 1.677 179.130 177.584 -0.217 0.000 1.233 117 A CA 0.800 52.769 52.037 -0.113 0.000 0.907 117 A CB 0.046 19.097 19.000 0.084 0.000 0.967 117 A HN 0.373 nan 8.150 nan 0.000 0.512 118 E N 0.602 120.547 120.200 -0.426 0.000 2.051 118 E HA -0.172 4.181 4.350 0.005 0.000 0.192 118 E C 2.084 178.638 176.600 -0.077 0.000 0.991 118 E CA 1.251 57.369 56.400 -0.469 0.000 0.799 118 E CB -0.143 29.376 29.700 -0.302 0.000 0.748 118 E HN 0.568 nan 8.360 nan 0.000 0.449 119 A N 1.035 123.825 122.820 -0.050 0.000 1.898 119 A HA -0.081 4.242 4.320 0.005 0.000 0.216 119 A C 2.368 179.964 177.584 0.020 0.000 1.181 119 A CA 1.731 53.771 52.037 0.006 0.000 0.620 119 A CB -0.725 18.267 19.000 -0.013 0.000 0.819 119 A HN 0.407 nan 8.150 nan 0.000 0.442 120 A N -1.491 121.312 122.820 -0.028 0.000 1.902 120 A HA -0.161 4.162 4.320 0.005 0.000 0.217 120 A C 2.024 179.589 177.584 -0.032 0.000 1.181 120 A CA 1.281 53.272 52.037 -0.076 0.000 0.623 120 A CB -0.897 17.994 19.000 -0.181 0.000 0.818 120 A HN 0.756 nan 8.150 nan 0.000 0.443 121 W N -0.168 121.144 121.300 0.021 0.000 2.358 121 W HA -0.025 4.635 4.660 0.000 0.000 0.303 121 W C 2.541 179.161 176.519 0.168 0.000 1.208 121 W CA 0.916 58.347 57.345 0.142 0.000 1.274 121 W CB -0.381 29.229 29.460 0.249 0.000 1.138 121 W HN 0.418 nan 8.180 nan 0.000 0.515 122 G N 0.363 109.378 108.800 0.359 0.000 2.491 122 G HA2 -0.335 3.628 3.960 0.005 0.000 0.218 122 G HA3 -0.335 3.628 3.960 0.005 0.000 0.218 122 G C 1.590 176.606 174.900 0.192 0.000 1.180 122 G CA 1.760 47.011 45.100 0.252 0.000 0.774 122 G HN 0.343 nan 8.290 nan 0.000 0.562 123 A N 0.000 122.896 122.820 0.126 0.000 1.883 123 A HA -0.048 4.275 4.320 0.005 0.000 0.217 123 A C 2.546 180.177 177.584 0.080 0.000 1.186 123 A CA 2.601 54.683 52.037 0.074 0.000 0.624 123 A CB -1.071 17.941 19.000 0.019 0.000 0.822 123 A HN 0.325 nan 8.150 nan 0.000 0.444 124 T N 0.329 114.933 114.554 0.084 0.000 2.708 124 T HA -0.091 4.262 4.350 0.005 0.000 0.266 124 T C 1.795 176.597 174.700 0.172 0.000 1.037 124 T CA 1.587 63.722 62.100 0.058 0.000 1.146 124 T CB -0.337 68.521 68.868 -0.016 0.000 0.865 124 T HN 0.363 nan 8.240 nan 0.000 0.435 125 L N 0.473 121.893 121.223 0.327 0.000 2.179 125 L HA -0.020 4.323 4.340 0.005 0.000 0.208 125 L C 2.414 179.521 176.870 0.396 0.000 1.096 125 L CA 0.841 55.964 54.840 0.470 0.000 0.779 125 L CB -0.428 41.987 42.059 0.594 0.000 0.922 125 L HN 0.117 nan 8.230 nan 0.000 0.443 126 D N -0.393 120.153 120.400 0.244 0.000 2.117 126 D HA -0.150 4.493 4.640 0.005 0.000 0.197 126 D C 2.160 178.511 176.300 0.085 0.000 0.987 126 D CA 1.501 55.583 54.000 0.135 0.000 0.829 126 D CB -0.118 40.741 40.800 0.097 0.000 0.961 126 D HN 0.184 nan 8.370 nan 0.000 0.460 127 T N 0.497 115.103 114.554 0.087 0.000 2.708 127 T HA -0.149 4.204 4.350 0.005 0.000 0.266 127 T C 1.666 176.400 174.700 0.057 0.000 1.037 127 T CA 0.712 62.843 62.100 0.051 0.000 1.146 127 T CB -0.417 68.468 68.868 0.030 0.000 0.865 127 T HN 0.084 nan 8.240 nan 0.000 0.435 128 F N 1.134 121.008 119.950 -0.127 0.000 2.075 128 F HA 0.025 4.557 4.527 0.007 0.000 0.297 128 F C 1.782 177.370 175.800 -0.353 0.000 1.113 128 F CA 0.877 58.710 58.000 -0.278 0.000 1.218 128 F CB -0.787 37.974 39.000 -0.398 0.000 0.984 128 F HN 0.151 nan 8.300 nan 0.000 0.472 129 F N 0.279 120.031 119.950 -0.331 0.000 2.259 129 F HA 0.041 4.570 4.527 0.004 0.000 0.298 129 F C 2.663 178.052 175.800 -0.686 0.000 1.088 129 F CA 0.917 58.502 58.000 -0.692 0.000 1.358 129 F CB -1.105 37.477 39.000 -0.697 0.000 1.040 129 F HN 0.076 nan 8.300 nan 0.000 0.505 130 G N 0.200 108.874 108.800 -0.210 0.000 2.505 130 G HA2 -0.311 3.653 3.960 0.005 0.000 0.220 130 G HA3 -0.311 3.653 3.960 0.005 0.000 0.220 130 G C 1.654 176.528 174.900 -0.044 0.000 1.145 130 G CA 1.116 46.151 45.100 -0.110 0.000 0.761 130 G HN 0.257 nan 8.290 nan 0.000 0.571 131 M N -0.282 119.277 119.600 -0.068 0.000 2.132 131 M HA 0.112 4.595 4.480 0.005 0.000 0.263 131 M C 2.598 178.892 176.300 -0.010 0.000 1.065 131 M CA 1.013 56.296 55.300 -0.028 0.000 1.122 131 M CB -0.261 32.321 32.600 -0.030 0.000 1.365 131 M HN 0.196 nan 8.290 nan 0.000 0.411 132 I N -0.568 119.939 120.570 -0.104 0.000 2.179 132 I HA -0.289 3.884 4.170 0.005 0.000 0.242 132 I C 1.952 178.213 176.117 0.239 0.000 1.088 132 I CA 1.223 62.532 61.300 0.015 0.000 1.357 132 I CB -0.335 37.584 38.000 -0.136 0.000 1.051 132 I HN 0.156 nan 8.210 nan 0.000 0.409 133 F N 0.885 120.795 119.950 -0.068 0.000 2.502 133 F HA -0.119 4.411 4.527 0.006 0.000 0.298 133 F C 2.840 178.687 175.800 0.080 0.000 1.111 133 F CA 1.028 58.992 58.000 -0.060 0.000 1.445 133 F CB -1.086 37.820 39.000 -0.156 0.000 1.081 133 F HN 0.149 nan 8.300 nan 0.000 0.558 134 S N -0.839 114.998 115.700 0.228 0.000 2.522 134 S HA -0.049 4.424 4.470 0.005 0.000 0.227 134 S C 1.553 176.227 174.600 0.123 0.000 0.986 134 S CA 0.555 58.845 58.200 0.151 0.000 0.929 134 S CB -0.179 63.082 63.200 0.102 0.000 0.769 134 S HN 0.403 nan 8.310 nan 0.000 0.529 135 K N 0.170 120.650 120.400 0.135 0.000 2.425 135 K HA 0.409 4.732 4.320 0.005 0.000 0.201 135 K C 0.553 177.216 176.600 0.104 0.000 1.128 135 K CA 0.276 56.625 56.287 0.104 0.000 1.000 135 K CB 0.664 33.222 32.500 0.096 0.000 0.961 135 K HN 0.638 nan 8.250 nan 0.000 0.555 136 M N 0.000 119.688 119.600 0.147 0.000 2.572 136 M HA 0.000 4.483 4.480 0.005 0.000 0.227 136 M CA 0.000 55.379 55.300 0.131 0.000 0.988 136 M CB 0.000 32.663 32.600 0.105 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411