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 1ecn_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 -0.048 0.000 0.813 1 L CB 0.000 42.026 42.059 -0.056 0.000 0.961 2 S N 2.058 117.723 115.700 -0.058 0.000 2.759 2 S HA 0.887 5.360 4.470 0.004 0.000 0.310 2 S C 1.192 175.751 174.600 -0.069 0.000 1.123 2 S CA -0.252 57.915 58.200 -0.056 0.000 0.959 2 S CB 1.613 64.786 63.200 -0.044 0.000 1.172 2 S HN 0.846 nan 8.310 nan 0.000 0.539 3 A N 1.103 123.886 122.820 -0.062 0.000 1.978 3 A HA -0.146 4.177 4.320 0.004 0.000 0.220 3 A C 1.880 179.421 177.584 -0.072 0.000 1.170 3 A CA 1.884 53.880 52.037 -0.068 0.000 0.636 3 A CB -1.225 17.743 19.000 -0.054 0.000 0.810 3 A HN 0.959 nan 8.150 nan 0.000 0.448 4 D N -0.386 119.976 120.400 -0.063 0.000 2.117 4 D HA -0.230 4.412 4.640 0.004 0.000 0.198 4 D C 1.782 178.033 176.300 -0.083 0.000 0.982 4 D CA 1.614 55.577 54.000 -0.063 0.000 0.828 4 D CB -0.724 40.046 40.800 -0.050 0.000 0.967 4 D HN 0.630 nan 8.370 nan 0.000 0.464 5 Q N -0.029 119.716 119.800 -0.091 0.000 2.123 5 Q HA 0.061 4.404 4.340 0.004 0.000 0.199 5 Q C 2.663 178.560 176.000 -0.171 0.000 0.966 5 Q CA 0.575 56.306 55.803 -0.120 0.000 0.845 5 Q CB 0.129 28.805 28.738 -0.103 0.000 0.907 5 Q HN 0.366 nan 8.270 nan 0.000 0.439 6 I N 0.858 121.335 120.570 -0.155 0.000 2.252 6 I HA -0.266 3.907 4.170 0.004 0.000 0.245 6 I C 2.546 178.552 176.117 -0.185 0.000 1.102 6 I CA 1.305 62.492 61.300 -0.189 0.000 1.385 6 I CB -0.247 37.662 38.000 -0.152 0.000 1.064 6 I HN 0.220 nan 8.210 nan 0.000 0.414 7 S N -0.471 115.149 115.700 -0.134 0.000 2.383 7 S HA -0.152 4.321 4.470 0.004 0.000 0.227 7 S C 1.992 176.527 174.600 -0.108 0.000 1.026 7 S CA 1.557 59.693 58.200 -0.106 0.000 0.981 7 S CB -0.892 62.263 63.200 -0.075 0.000 0.818 7 S HN 0.334 nan 8.310 nan 0.000 0.472 8 T N 2.336 116.814 114.554 -0.126 0.000 2.684 8 T HA -0.035 4.317 4.350 0.004 0.000 0.267 8 T C 1.863 176.447 174.700 -0.192 0.000 1.036 8 T CA 1.514 63.537 62.100 -0.127 0.000 1.148 8 T CB -0.612 68.178 68.868 -0.130 0.000 0.863 8 T HN 0.274 nan 8.240 nan 0.000 0.436 9 V N 1.184 120.884 119.914 -0.358 0.000 2.427 9 V HA -0.163 3.959 4.120 0.004 0.000 0.248 9 V C 2.526 178.423 176.094 -0.330 0.000 1.051 9 V CA 1.636 63.532 62.300 -0.672 0.000 1.048 9 V CB -0.523 30.714 31.823 -0.976 0.000 0.666 9 V HN 0.506 nan 8.190 nan 0.000 0.456 10 Q N -0.728 118.955 119.800 -0.195 0.000 2.187 10 Q HA 0.002 4.344 4.340 0.004 0.000 0.199 10 Q C 2.393 178.430 176.000 0.061 0.000 0.957 10 Q CA 1.256 57.031 55.803 -0.047 0.000 0.857 10 Q CB -0.279 28.411 28.738 -0.080 0.000 0.929 10 Q HN 0.661 nan 8.270 nan 0.000 0.453 11 A N 0.443 123.275 122.820 0.021 0.000 1.902 11 A HA -0.217 4.105 4.320 0.004 0.000 0.217 11 A C 2.147 179.811 177.584 0.132 0.000 1.181 11 A CA 1.855 53.927 52.037 0.058 0.000 0.623 11 A CB -0.733 18.282 19.000 0.026 0.000 0.818 11 A HN 0.326 nan 8.150 nan 0.000 0.443 12 S N -1.682 114.128 115.700 0.184 0.000 2.368 12 S HA -0.130 4.342 4.470 0.004 0.000 0.224 12 S C 1.789 176.677 174.600 0.481 0.000 1.029 12 S CA 1.386 59.799 58.200 0.355 0.000 0.988 12 S CB -0.506 63.019 63.200 0.541 0.000 0.838 12 S HN 0.552 nan 8.310 nan 0.000 0.462 13 F N 1.826 122.012 119.950 0.394 0.000 2.293 13 F HA -0.015 4.519 4.527 0.012 0.000 0.300 13 F C 1.907 177.849 175.800 0.237 0.000 1.086 13 F CA 1.487 59.740 58.000 0.421 0.000 1.375 13 F CB -0.231 39.008 39.000 0.398 0.000 1.045 13 F HN 0.301 nan 8.300 nan 0.000 0.516 14 D N 0.153 120.638 120.400 0.141 0.000 2.219 14 D HA -0.168 4.474 4.640 0.004 0.000 0.205 14 D C 1.942 178.224 176.300 -0.031 0.000 0.970 14 D CA 1.214 55.223 54.000 0.015 0.000 0.851 14 D CB 0.020 40.856 40.800 0.061 0.000 0.943 14 D HN 0.233 nan 8.370 nan 0.000 0.488 15 K N -0.605 119.812 120.400 0.028 0.000 2.211 15 K HA -0.061 4.261 4.320 0.004 0.000 0.203 15 K C 1.795 178.393 176.600 -0.003 0.000 1.050 15 K CA 1.241 57.546 56.287 0.030 0.000 0.945 15 K CB 0.288 32.837 32.500 0.083 0.000 0.732 15 K HN 0.239 nan 8.250 nan 0.000 0.451 16 V N -1.637 118.240 119.914 -0.063 0.000 3.604 16 V HA 0.075 4.197 4.120 0.004 0.000 0.277 16 V C 1.547 177.505 176.094 -0.227 0.000 1.399 16 V CA -0.005 62.260 62.300 -0.057 0.000 1.034 16 V CB 0.125 32.010 31.823 0.104 0.000 0.824 16 V HN 0.143 nan 8.190 nan 0.000 0.439 17 K N 1.799 121.930 120.400 -0.449 0.000 2.442 17 K HA 0.132 4.454 4.320 0.004 0.000 0.198 17 K C 1.703 178.186 176.600 -0.195 0.000 1.042 17 K CA 1.588 57.568 56.287 -0.512 0.000 0.958 17 K CB -0.545 31.593 32.500 -0.605 0.000 0.766 17 K HN 0.467 nan 8.250 nan 0.000 0.474 18 G N 0.959 109.681 108.800 -0.130 0.000 3.088 18 G HA2 -0.108 3.854 3.960 0.004 0.000 0.212 18 G HA3 -0.108 3.854 3.960 0.004 0.000 0.212 18 G C -0.314 174.558 174.900 -0.046 0.000 1.173 18 G CA -0.004 45.058 45.100 -0.062 0.000 0.779 18 G HN 0.341 nan 8.290 nan 0.000 0.540 19 D N 0.047 120.405 120.400 -0.069 0.000 2.943 19 D HA 0.239 4.882 4.640 0.004 0.000 0.347 19 D C -0.884 175.344 176.300 -0.120 0.000 1.305 19 D CA -1.954 52.011 54.000 -0.058 0.000 0.870 19 D CB 0.939 41.733 40.800 -0.010 0.000 1.081 19 D HN 0.031 nan 8.370 nan 0.000 0.492 20 P HA -0.207 nan 4.420 nan 0.000 0.216 20 P C 1.618 178.848 177.300 -0.117 0.000 1.154 20 P CA 0.694 63.733 63.100 -0.101 0.000 0.865 20 P CB 0.444 32.111 31.700 -0.054 0.000 0.789 21 V N 0.433 120.328 119.914 -0.032 0.000 2.307 21 V HA -0.134 3.989 4.120 0.004 0.000 0.245 21 V C 2.866 179.029 176.094 0.115 0.000 1.045 21 V CA 2.422 64.779 62.300 0.096 0.000 1.024 21 V CB -1.837 30.078 31.823 0.152 0.000 0.651 21 V HN 0.183 nan 8.190 nan 0.000 0.449 22 G N -0.449 108.366 108.800 0.025 0.000 2.450 22 G HA2 -0.235 3.727 3.960 0.004 0.000 0.220 22 G HA3 -0.235 3.727 3.960 0.004 0.000 0.220 22 G C 1.561 176.416 174.900 -0.076 0.000 1.130 22 G CA 1.074 46.214 45.100 0.068 0.000 0.760 22 G HN 0.505 nan 8.290 nan 0.000 0.557 23 I N -0.452 119.864 120.570 -0.423 0.000 2.333 23 I HA 0.012 4.184 4.170 0.004 0.000 0.246 23 I C 2.451 178.368 176.117 -0.332 0.000 1.106 23 I CA 0.242 61.157 61.300 -0.643 0.000 1.411 23 I CB -0.037 37.609 38.000 -0.589 0.000 1.082 23 I HN 0.154 nan 8.210 nan 0.000 0.420 24 L N 0.086 121.131 121.223 -0.295 0.000 2.093 24 L HA -0.243 4.100 4.340 0.004 0.000 0.208 24 L C 2.449 179.101 176.870 -0.364 0.000 1.085 24 L CA 1.825 56.388 54.840 -0.463 0.000 0.755 24 L CB -0.900 40.737 42.059 -0.702 0.000 0.904 24 L HN 0.260 nan 8.230 nan 0.000 0.435 25 Y N 0.363 120.612 120.300 -0.085 0.000 2.128 25 Y HA -0.291 4.262 4.550 0.006 0.000 0.284 25 Y C 2.391 178.316 175.900 0.042 0.000 1.154 25 Y CA 2.099 60.260 58.100 0.103 0.000 1.149 25 Y CB -0.645 37.888 38.460 0.120 0.000 0.976 25 Y HN 0.238 nan 8.280 nan 0.000 0.505 26 A N -0.525 122.327 122.820 0.054 0.000 1.940 26 A HA -0.182 4.140 4.320 0.004 0.000 0.219 26 A C 2.319 179.829 177.584 -0.123 0.000 1.176 26 A CA 2.193 54.212 52.037 -0.030 0.000 0.631 26 A CB -1.336 17.723 19.000 0.099 0.000 0.814 26 A HN 0.382 nan 8.150 nan 0.000 0.446 27 V N -1.190 118.618 119.914 -0.176 0.000 2.323 27 V HA -0.167 3.955 4.120 0.004 0.000 0.244 27 V C 2.304 178.453 176.094 0.092 0.000 1.041 27 V CA 1.637 63.846 62.300 -0.151 0.000 1.025 27 V CB -0.929 30.692 31.823 -0.336 0.000 0.656 27 V HN 0.523 nan 8.190 nan 0.000 0.451 28 F N 0.820 120.706 119.950 -0.106 0.000 2.171 28 F HA -0.105 4.425 4.527 0.006 0.000 0.300 28 F C 2.357 178.076 175.800 -0.136 0.000 1.090 28 F CA 1.416 59.364 58.000 -0.088 0.000 1.293 28 F CB -0.736 38.214 39.000 -0.085 0.000 1.013 28 F HN 0.149 nan 8.300 nan 0.000 0.486 29 K N 0.022 120.382 120.400 -0.066 0.000 2.155 29 K HA -0.037 4.286 4.320 0.004 0.000 0.203 29 K C 2.170 178.727 176.600 -0.072 0.000 1.052 29 K CA 0.896 57.083 56.287 -0.166 0.000 0.948 29 K CB -0.076 32.198 32.500 -0.376 0.000 0.728 29 K HN 0.136 nan 8.250 nan 0.000 0.448 30 A N 0.585 123.382 122.820 -0.039 0.000 1.969 30 A HA -0.104 4.218 4.320 0.004 0.000 0.218 30 A C 0.526 178.125 177.584 0.025 0.000 1.169 30 A CA 1.371 53.403 52.037 -0.007 0.000 0.635 30 A CB 0.083 19.082 19.000 -0.001 0.000 0.810 30 A HN 0.366 nan 8.150 nan 0.000 0.445 31 D N -2.187 118.245 120.400 0.054 0.000 2.323 31 D HA 0.238 4.881 4.640 0.004 0.000 0.242 31 D C -2.406 173.926 176.300 0.053 0.000 1.347 31 D CA -1.603 52.435 54.000 0.065 0.000 0.988 31 D CB 1.380 42.242 40.800 0.104 0.000 1.314 31 D HN -0.041 nan 8.370 nan 0.000 0.564 32 P HA -0.134 nan 4.420 nan 0.000 0.223 32 P C 1.187 178.467 177.300 -0.033 0.000 1.144 32 P CA 0.749 63.829 63.100 -0.033 0.000 0.783 32 P CB 0.138 31.819 31.700 -0.033 0.000 0.771 33 S N -1.237 114.471 115.700 0.013 0.000 2.481 33 S HA -0.035 4.437 4.470 0.004 0.000 0.231 33 S C 1.940 176.578 174.600 0.063 0.000 0.996 33 S CA 0.293 58.511 58.200 0.030 0.000 0.942 33 S CB -1.274 61.951 63.200 0.042 0.000 0.768 33 S HN 0.076 nan 8.310 nan 0.000 0.520 34 I N 0.937 121.563 120.570 0.093 0.000 2.233 34 I HA -0.091 4.081 4.170 0.004 0.000 0.243 34 I C 2.735 178.914 176.117 0.104 0.000 1.093 34 I CA 1.536 62.958 61.300 0.202 0.000 1.380 34 I CB -0.349 37.859 38.000 0.347 0.000 1.067 34 I HN 0.354 nan 8.210 nan 0.000 0.413 35 M N 0.965 120.374 119.600 -0.317 0.000 2.149 35 M HA -0.215 4.267 4.480 0.004 0.000 0.261 35 M C 2.229 178.448 176.300 -0.134 0.000 1.064 35 M CA 2.148 56.996 55.300 -0.754 0.000 1.102 35 M CB -0.129 31.955 32.600 -0.859 0.000 1.369 35 M HN 0.249 nan 8.290 nan 0.000 0.408 36 A N -0.123 122.673 122.820 -0.039 0.000 2.172 36 A HA -0.115 4.207 4.320 0.004 0.000 0.216 36 A C 1.876 179.500 177.584 0.066 0.000 1.154 36 A CA 1.179 53.233 52.037 0.028 0.000 0.701 36 A CB -0.570 18.435 19.000 0.009 0.000 0.789 36 A HN 0.553 nan 8.150 nan 0.000 0.465 37 K N -1.145 119.324 120.400 0.115 0.000 2.459 37 K HA 0.090 4.412 4.320 0.004 0.000 0.193 37 K C -0.899 175.673 176.600 -0.046 0.000 1.030 37 K CA 0.122 56.422 56.287 0.022 0.000 1.026 37 K CB 0.030 32.509 32.500 -0.035 0.000 0.809 37 K HN 0.475 nan 8.250 nan 0.000 0.504 38 F N 1.178 121.090 119.950 -0.062 0.000 2.391 38 F HA 0.038 4.568 4.527 0.005 0.000 0.359 38 F C 1.824 177.539 175.800 -0.141 0.000 1.122 38 F CA -0.575 57.356 58.000 -0.115 0.000 1.120 38 F CB 1.305 40.264 39.000 -0.068 0.000 1.142 38 F HN -0.014 nan 8.300 nan 0.000 0.483 39 T N -1.065 113.469 114.554 -0.034 0.000 2.803 39 T HA -0.274 4.078 4.350 0.004 0.000 0.269 39 T C 1.704 176.358 174.700 -0.077 0.000 1.052 39 T CA 1.571 63.640 62.100 -0.051 0.000 1.136 39 T CB -0.142 68.683 68.868 -0.073 0.000 0.864 39 T HN 0.479 nan 8.240 nan 0.000 0.467 40 Q N 0.239 119.917 119.800 -0.203 0.000 2.378 40 Q HA 0.241 4.584 4.340 0.004 0.000 0.205 40 Q C 1.208 177.054 176.000 -0.257 0.000 0.954 40 Q CA 1.124 56.729 55.803 -0.329 0.000 0.901 40 Q CB -0.439 27.941 28.738 -0.597 0.000 0.981 40 Q HN 0.818 nan 8.270 nan 0.000 0.483 41 F N -1.159 118.857 119.950 0.111 0.000 2.752 41 F HA 0.504 5.034 4.527 0.005 0.000 0.310 41 F C 0.866 176.676 175.800 0.017 0.000 1.097 41 F CA -0.449 57.591 58.000 0.067 0.000 1.238 41 F CB 0.163 39.178 39.000 0.025 0.000 1.061 41 F HN -0.049 nan 8.300 nan 0.000 0.591 42 A N 0.754 123.670 122.820 0.159 0.000 2.498 42 A HA 0.399 4.722 4.320 0.004 0.000 0.239 42 A C 1.525 179.150 177.584 0.068 0.000 1.068 42 A CA 0.704 52.792 52.037 0.084 0.000 0.766 42 A CB -0.609 18.422 19.000 0.052 0.000 1.003 42 A HN 0.876 nan 8.150 nan 0.000 0.497 43 G N 1.157 109.984 108.800 0.044 0.000 2.168 43 G HA2 -0.248 3.714 3.960 0.004 0.000 0.257 43 G HA3 -0.248 3.714 3.960 0.004 0.000 0.257 43 G C 0.231 175.159 174.900 0.046 0.000 0.997 43 G CA 1.160 46.283 45.100 0.038 0.000 0.708 43 G HN 0.882 nan 8.290 nan 0.000 0.520 44 K N -0.460 119.977 120.400 0.063 0.000 2.313 44 K HA 0.504 4.826 4.320 0.004 0.000 0.235 44 K C -0.951 175.674 176.600 0.042 0.000 1.035 44 K CA -0.794 55.533 56.287 0.066 0.000 0.868 44 K CB 1.229 33.797 32.500 0.113 0.000 1.232 44 K HN 0.102 nan 8.250 nan 0.000 0.459 45 D N 1.373 121.793 120.400 0.032 0.000 2.274 45 D HA 0.040 4.683 4.640 0.004 0.000 0.239 45 D C 0.710 177.016 176.300 0.009 0.000 1.104 45 D CA -0.461 53.550 54.000 0.018 0.000 0.840 45 D CB 1.006 41.814 40.800 0.013 0.000 1.100 45 D HN 0.360 nan 8.370 nan 0.000 0.477 46 L N 4.009 125.240 121.223 0.013 0.000 2.079 46 L HA -0.123 4.219 4.340 0.004 0.000 0.210 46 L C 1.604 178.477 176.870 0.005 0.000 1.081 46 L CA 1.844 56.693 54.840 0.016 0.000 0.752 46 L CB -0.456 41.626 42.059 0.038 0.000 0.896 46 L HN 0.485 nan 8.230 nan 0.000 0.433 47 E N -0.469 119.758 120.200 0.045 0.000 2.204 47 E HA -0.111 4.241 4.350 0.004 0.000 0.194 47 E C 2.249 178.814 176.600 -0.059 0.000 0.989 47 E CA 1.250 57.668 56.400 0.030 0.000 0.824 47 E CB -0.256 29.468 29.700 0.039 0.000 0.756 47 E HN 0.564 nan 8.360 nan 0.000 0.477 48 S N 0.823 116.493 115.700 -0.050 0.000 2.414 48 S HA -0.012 4.460 4.470 0.004 0.000 0.227 48 S C 2.126 176.671 174.600 -0.091 0.000 1.022 48 S CA 0.699 58.865 58.200 -0.057 0.000 0.958 48 S CB -0.089 63.100 63.200 -0.018 0.000 0.797 48 S HN 0.433 nan 8.310 nan 0.000 0.493 49 I N -0.521 119.966 120.570 -0.137 0.000 3.228 49 I HA 0.192 4.365 4.170 0.004 0.000 0.279 49 I C 2.035 177.838 176.117 -0.524 0.000 1.221 49 I CA 0.588 61.783 61.300 -0.175 0.000 1.458 49 I CB -0.279 37.681 38.000 -0.066 0.000 1.105 49 I HN 0.039 nan 8.210 nan 0.000 0.445 50 K N 2.122 122.062 120.400 -0.766 0.000 2.097 50 K HA -0.207 4.116 4.320 0.004 0.000 0.214 50 K C 1.797 178.071 176.600 -0.545 0.000 1.052 50 K CA 2.112 57.762 56.287 -1.062 0.000 0.932 50 K CB -0.501 31.661 32.500 -0.563 0.000 0.716 50 K HN 0.557 nan 8.250 nan 0.000 0.455 51 G N 0.884 109.514 108.800 -0.282 0.000 3.210 51 G HA2 -0.013 3.949 3.960 0.004 0.000 0.220 51 G HA3 -0.013 3.949 3.960 0.004 0.000 0.220 51 G C 0.216 175.100 174.900 -0.027 0.000 1.200 51 G CA 0.355 45.385 45.100 -0.118 0.000 0.834 51 G HN 0.495 nan 8.290 nan 0.000 0.524 52 T N -4.000 110.559 114.554 0.008 0.000 2.944 52 T HA 0.632 4.984 4.350 0.004 0.000 0.284 52 T C 1.587 176.381 174.700 0.158 0.000 1.010 52 T CA 0.107 62.259 62.100 0.086 0.000 1.025 52 T CB 1.933 70.867 68.868 0.110 0.000 1.079 52 T HN 0.072 nan 8.240 nan 0.000 0.516 53 A N 1.121 124.028 122.820 0.145 0.000 1.933 53 A HA 0.120 4.442 4.320 0.004 0.000 0.218 53 A C -0.230 177.482 177.584 0.214 0.000 1.175 53 A CA 1.080 53.211 52.037 0.157 0.000 0.628 53 A CB -1.915 17.155 19.000 0.116 0.000 0.814 53 A HN 0.743 nan 8.150 nan 0.000 0.444 54 P HA -0.108 nan 4.420 nan 0.000 0.217 54 P C 1.376 179.000 177.300 0.540 0.000 1.150 54 P CA 0.701 64.007 63.100 0.343 0.000 0.832 54 P CB -0.150 31.723 31.700 0.288 0.000 0.787 55 F N 1.120 121.296 119.950 0.377 0.000 2.102 55 F HA -0.160 4.368 4.527 0.002 0.000 0.298 55 F C 2.422 178.318 175.800 0.160 0.000 1.105 55 F CA 1.700 59.833 58.000 0.221 0.000 1.239 55 F CB -0.416 38.566 39.000 -0.029 0.000 0.991 55 F HN -0.107 nan 8.300 nan 0.000 0.474 56 E N -0.823 119.568 120.200 0.318 0.000 2.110 56 E HA -0.193 4.159 4.350 0.004 0.000 0.193 56 E C 2.020 178.685 176.600 0.109 0.000 0.988 56 E CA 1.872 58.373 56.400 0.168 0.000 0.804 56 E CB -0.225 29.563 29.700 0.147 0.000 0.745 56 E HN 0.343 nan 8.360 nan 0.000 0.458 57 T N -0.139 114.510 114.554 0.159 0.000 2.708 57 T HA -0.211 4.141 4.350 0.004 0.000 0.266 57 T C 1.614 176.394 174.700 0.134 0.000 1.037 57 T CA 1.422 63.606 62.100 0.139 0.000 1.146 57 T CB -0.480 68.486 68.868 0.163 0.000 0.865 57 T HN 0.389 nan 8.240 nan 0.000 0.435 58 H N 0.790 119.936 119.070 0.127 0.000 2.353 58 H HA -0.012 4.547 4.556 0.005 0.000 0.300 58 H C 2.374 177.718 175.328 0.026 0.000 1.090 58 H CA 1.435 57.561 56.048 0.130 0.000 1.327 58 H CB -0.123 29.784 29.762 0.242 0.000 1.383 58 H HN 0.359 nan 8.280 nan 0.000 0.508 59 A N 0.827 123.494 122.820 -0.255 0.000 1.933 59 A HA -0.199 4.123 4.320 0.004 0.000 0.218 59 A C 2.228 179.690 177.584 -0.204 0.000 1.175 59 A CA 1.696 53.537 52.037 -0.326 0.000 0.628 59 A CB -0.676 18.173 19.000 -0.250 0.000 0.814 59 A HN 0.590 nan 8.150 nan 0.000 0.444 60 N N -0.969 117.666 118.700 -0.107 0.000 2.188 60 N HA -0.102 4.640 4.740 0.004 0.000 0.184 60 N C 1.988 177.487 175.510 -0.019 0.000 1.018 60 N CA 1.049 54.080 53.050 -0.032 0.000 0.858 60 N CB -0.116 38.378 38.487 0.011 0.000 0.989 60 N HN 0.454 nan 8.380 nan 0.000 0.426 61 R N 0.427 120.884 120.500 -0.071 0.000 2.066 61 R HA -0.037 4.305 4.340 0.004 0.000 0.232 61 R C 2.108 178.417 176.300 0.015 0.000 1.131 61 R CA 0.855 56.943 56.100 -0.019 0.000 0.955 61 R CB -0.299 29.992 30.300 -0.015 0.000 0.851 61 R HN 0.281 nan 8.270 nan 0.000 0.432 62 I N 0.738 121.234 120.570 -0.123 0.000 2.277 62 I HA -0.151 4.022 4.170 0.004 0.000 0.243 62 I C 1.811 178.023 176.117 0.158 0.000 1.094 62 I CA 1.452 62.776 61.300 0.039 0.000 1.393 62 I CB -0.152 37.837 38.000 -0.018 0.000 1.078 62 I HN -0.051 nan 8.210 nan 0.000 0.417 63 V N 1.670 121.637 119.914 0.088 0.000 2.667 63 V HA -0.078 4.044 4.120 0.004 0.000 0.252 63 V C 2.743 178.990 176.094 0.255 0.000 1.065 63 V CA 1.400 63.816 62.300 0.193 0.000 1.083 63 V CB -1.371 30.519 31.823 0.112 0.000 0.692 63 V HN 0.572 nan 8.190 nan 0.000 0.468 64 G N -0.692 108.214 108.800 0.176 0.000 2.440 64 G HA2 -0.321 3.641 3.960 0.004 0.000 0.218 64 G HA3 -0.321 3.641 3.960 0.004 0.000 0.218 64 G C 1.587 176.608 174.900 0.202 0.000 1.154 64 G CA 1.009 46.213 45.100 0.174 0.000 0.767 64 G HN 0.512 nan 8.290 nan 0.000 0.552 65 F N -0.288 119.716 119.950 0.090 0.000 2.234 65 F HA 0.171 4.700 4.527 0.004 0.000 0.296 65 F C 2.133 177.958 175.800 0.041 0.000 1.089 65 F CA 0.758 58.800 58.000 0.069 0.000 1.343 65 F CB -0.004 39.055 39.000 0.099 0.000 1.040 65 F HN 0.129 nan 8.300 nan 0.000 0.498 66 F N 0.020 119.944 119.950 -0.044 0.000 2.134 66 F HA -0.158 4.370 4.527 0.001 0.000 0.299 66 F C 2.691 178.272 175.800 -0.365 0.000 1.097 66 F CA 1.661 59.499 58.000 -0.269 0.000 1.264 66 F CB -0.973 37.925 39.000 -0.170 0.000 1.001 66 F HN -0.034 nan 8.300 nan 0.000 0.479 67 S N -0.100 115.557 115.700 -0.072 0.000 2.383 67 S HA -0.276 4.196 4.470 0.004 0.000 0.229 67 S C 2.235 176.705 174.600 -0.217 0.000 1.030 67 S CA 1.675 59.828 58.200 -0.079 0.000 1.002 67 S CB -0.497 62.850 63.200 0.246 0.000 0.829 67 S HN 0.503 nan 8.310 nan 0.000 0.467 68 K N 0.333 120.590 120.400 -0.239 0.000 2.103 68 K HA -0.054 4.268 4.320 0.004 0.000 0.207 68 K C 1.942 178.292 176.600 -0.418 0.000 1.048 68 K CA 1.742 57.850 56.287 -0.298 0.000 0.930 68 K CB -0.244 32.042 32.500 -0.357 0.000 0.716 68 K HN 0.448 nan 8.250 nan 0.000 0.444 69 I N 0.541 120.754 120.570 -0.596 0.000 2.333 69 I HA -0.215 3.957 4.170 0.004 0.000 0.246 69 I C 1.908 177.649 176.117 -0.628 0.000 1.106 69 I CA 0.403 61.315 61.300 -0.648 0.000 1.411 69 I CB -0.059 37.434 38.000 -0.845 0.000 1.082 69 I HN 0.180 nan 8.210 nan 0.000 0.420 70 I N 0.884 120.997 120.570 -0.761 0.000 2.315 70 I HA -0.167 4.005 4.170 0.004 0.000 0.248 70 I C 2.640 178.508 176.117 -0.415 0.000 1.117 70 I CA 1.589 62.475 61.300 -0.689 0.000 1.404 70 I CB -1.911 35.551 38.000 -0.896 0.000 1.071 70 I HN 0.210 nan 8.210 nan 0.000 0.419 71 G N 1.126 109.734 108.800 -0.320 0.000 2.443 71 G HA2 -0.207 3.755 3.960 0.004 0.000 0.219 71 G HA3 -0.207 3.755 3.960 0.004 0.000 0.219 71 G C 1.254 176.044 174.900 -0.182 0.000 1.131 71 G CA 0.563 45.546 45.100 -0.195 0.000 0.775 71 G HN 0.645 nan 8.290 nan 0.000 0.547 72 E N 0.333 120.402 120.200 -0.219 0.000 2.465 72 E HA 0.203 4.555 4.350 0.004 0.000 0.195 72 E C 0.253 176.745 176.600 -0.179 0.000 1.028 72 E CA -0.548 55.745 56.400 -0.180 0.000 0.899 72 E CB -0.224 29.376 29.700 -0.167 0.000 1.032 72 E HN 0.256 nan 8.360 nan 0.000 0.468 73 L N 2.631 123.725 121.223 -0.216 0.000 2.514 73 L HA 0.049 4.391 4.340 0.004 0.000 0.280 73 L C -1.425 175.360 176.870 -0.142 0.000 1.223 73 L CA -0.909 53.813 54.840 -0.197 0.000 0.864 73 L CB 0.081 41.997 42.059 -0.238 0.000 1.118 73 L HN 0.093 nan 8.230 nan 0.000 0.494 74 P HA 0.026 nan 4.420 nan 0.000 0.254 74 P C -0.378 176.866 177.300 -0.094 0.000 1.620 74 P CA 0.037 63.069 63.100 -0.113 0.000 1.050 74 P CB -0.024 31.626 31.700 -0.083 0.000 1.539 75 N N 1.965 120.607 118.700 -0.097 0.000 3.229 75 N HA 0.105 4.847 4.740 0.004 0.000 0.275 75 N C 0.743 176.203 175.510 -0.083 0.000 1.225 75 N CA -0.244 52.762 53.050 -0.073 0.000 1.119 75 N CB 0.121 38.569 38.487 -0.063 0.000 1.392 75 N HN 0.159 nan 8.380 nan 0.000 0.520 76 I N -1.382 119.142 120.570 -0.078 0.000 4.018 76 I HA 0.211 4.384 4.170 0.004 0.000 0.337 76 I C 1.542 177.647 176.117 -0.020 0.000 1.327 76 I CA -0.251 61.000 61.300 -0.082 0.000 1.100 76 I CB 0.158 38.097 38.000 -0.102 0.000 1.025 76 I HN 0.192 nan 8.210 nan 0.000 0.396 77 E N 2.493 122.690 120.200 -0.004 0.000 2.085 77 E HA -0.207 4.145 4.350 0.004 0.000 0.194 77 E C 2.307 178.934 176.600 0.046 0.000 0.994 77 E CA 2.014 58.428 56.400 0.024 0.000 0.801 77 E CB -0.007 29.704 29.700 0.017 0.000 0.743 77 E HN 0.635 nan 8.360 nan 0.000 0.453 78 A N 0.768 123.609 122.820 0.035 0.000 1.930 78 A HA -0.186 4.136 4.320 0.004 0.000 0.217 78 A C 1.833 179.478 177.584 0.102 0.000 1.175 78 A CA 1.767 53.838 52.037 0.056 0.000 0.627 78 A CB -0.457 18.566 19.000 0.038 0.000 0.815 78 A HN 0.263 nan 8.150 nan 0.000 0.443 79 D N -0.394 120.061 120.400 0.090 0.000 2.183 79 D HA -0.065 4.578 4.640 0.004 0.000 0.203 79 D C 2.025 178.507 176.300 0.303 0.000 0.969 79 D CA 1.158 55.266 54.000 0.181 0.000 0.842 79 D CB -0.210 40.552 40.800 -0.064 0.000 0.957 79 D HN 0.217 nan 8.370 nan 0.000 0.484 80 V N 1.459 121.492 119.914 0.198 0.000 2.427 80 V HA -0.195 3.927 4.120 0.004 0.000 0.248 80 V C 2.042 178.282 176.094 0.244 0.000 1.051 80 V CA 1.197 63.631 62.300 0.223 0.000 1.048 80 V CB -0.421 31.468 31.823 0.110 0.000 0.666 80 V HN 0.125 nan 8.190 nan 0.000 0.456 81 N N 0.342 119.144 118.700 0.169 0.000 2.069 81 N HA -0.152 4.590 4.740 0.004 0.000 0.191 81 N C 1.956 177.550 175.510 0.141 0.000 1.031 81 N CA 2.072 55.201 53.050 0.131 0.000 0.852 81 N CB -0.722 37.820 38.487 0.091 0.000 1.018 81 N HN 0.431 nan 8.380 nan 0.000 0.423 82 T N 0.757 115.420 114.554 0.182 0.000 2.720 82 T HA -0.135 4.218 4.350 0.004 0.000 0.268 82 T C 1.659 176.450 174.700 0.151 0.000 1.037 82 T CA 0.931 63.128 62.100 0.161 0.000 1.144 82 T CB -0.491 68.513 68.868 0.226 0.000 0.864 82 T HN 0.276 nan 8.240 nan 0.000 0.444 83 F N 1.857 121.869 119.950 0.102 0.000 2.126 83 F HA -0.144 4.386 4.527 0.005 0.000 0.299 83 F C 2.156 177.987 175.800 0.052 0.000 1.096 83 F CA 0.915 58.936 58.000 0.036 0.000 1.255 83 F CB -0.570 38.469 39.000 0.066 0.000 0.997 83 F HN -0.077 nan 8.300 nan 0.000 0.479 84 V N 0.648 120.549 119.914 -0.021 0.000 2.358 84 V HA -0.257 3.865 4.120 0.004 0.000 0.246 84 V C 2.794 178.815 176.094 -0.122 0.000 1.047 84 V CA 1.641 63.864 62.300 -0.128 0.000 1.035 84 V CB -1.509 30.344 31.823 0.050 0.000 0.658 84 V HN 0.510 nan 8.190 nan 0.000 0.452 85 A N 0.754 123.544 122.820 -0.050 0.000 1.940 85 A HA -0.223 4.099 4.320 0.004 0.000 0.219 85 A C 2.492 180.023 177.584 -0.089 0.000 1.176 85 A CA 2.467 54.474 52.037 -0.050 0.000 0.631 85 A CB -0.609 18.382 19.000 -0.015 0.000 0.814 85 A HN 0.696 nan 8.150 nan 0.000 0.446 86 S N -1.946 113.692 115.700 -0.103 0.000 2.458 86 S HA -0.015 4.457 4.470 0.004 0.000 0.223 86 S C 1.616 176.042 174.600 -0.290 0.000 1.019 86 S CA 1.046 59.155 58.200 -0.151 0.000 0.937 86 S CB -0.476 62.661 63.200 -0.105 0.000 0.788 86 S HN 0.660 nan 8.310 nan 0.000 0.511 87 H N 0.726 119.546 119.070 -0.417 0.000 2.604 87 H HA 0.402 4.960 4.556 0.004 0.000 0.273 87 H C 1.948 177.099 175.328 -0.295 0.000 0.971 87 H CA 0.741 56.526 56.048 -0.438 0.000 1.249 87 H CB 0.085 29.340 29.762 -0.845 0.000 1.449 87 H HN 0.305 nan 8.280 nan 0.000 0.512 88 K N 0.764 121.076 120.400 -0.146 0.000 2.097 88 K HA -0.074 4.249 4.320 0.004 0.000 0.206 88 K C -0.870 175.677 176.600 -0.089 0.000 1.049 88 K CA 1.165 57.397 56.287 -0.092 0.000 0.933 88 K CB -0.392 32.067 32.500 -0.069 0.000 0.717 88 K HN 0.265 nan 8.250 nan 0.000 0.442 89 P HA -0.056 nan 4.420 nan 0.000 0.233 89 P C 0.062 177.290 177.300 -0.120 0.000 1.167 89 P CA 0.909 63.947 63.100 -0.104 0.000 0.770 89 P CB 0.072 31.706 31.700 -0.111 0.000 0.837 90 R N -0.897 119.510 120.500 -0.154 0.000 2.310 90 R HA 0.282 4.624 4.340 0.004 0.000 0.202 90 R C 1.156 177.395 176.300 -0.101 0.000 0.933 90 R CA 0.554 56.559 56.100 -0.158 0.000 1.054 90 R CB -0.546 29.607 30.300 -0.245 0.000 0.985 90 R HN 0.078 nan 8.270 nan 0.000 0.489 91 G N 1.448 110.204 108.800 -0.075 0.000 2.198 91 G HA2 -0.269 3.694 3.960 0.004 0.000 0.260 91 G HA3 -0.269 3.694 3.960 0.004 0.000 0.260 91 G C 0.259 175.151 174.900 -0.013 0.000 1.025 91 G CA 0.125 45.199 45.100 -0.045 0.000 0.769 91 G HN 0.165 nan 8.290 nan 0.000 0.507 92 V N 1.459 121.377 119.914 0.008 0.000 2.599 92 V HA 0.419 4.541 4.120 0.004 0.000 0.300 92 V C 1.389 177.524 176.094 0.069 0.000 1.034 92 V CA 0.771 63.114 62.300 0.071 0.000 1.115 92 V CB 0.703 32.605 31.823 0.133 0.000 0.934 92 V HN 0.831 nan 8.190 nan 0.000 0.485 93 T N 0.796 115.398 114.554 0.079 0.000 2.936 93 T HA 0.342 4.695 4.350 0.004 0.000 0.282 93 T C 1.062 175.834 174.700 0.120 0.000 1.003 93 T CA -0.445 61.690 62.100 0.058 0.000 1.005 93 T CB 0.900 69.783 68.868 0.025 0.000 1.097 93 T HN 0.653 nan 8.240 nan 0.000 0.532 94 H N 0.026 119.007 119.070 -0.147 0.000 2.387 94 H HA -0.099 4.460 4.556 0.004 0.000 0.299 94 H C 1.510 176.814 175.328 -0.039 0.000 1.090 94 H CA 1.351 57.232 56.048 -0.277 0.000 1.332 94 H CB 0.239 29.705 29.762 -0.493 0.000 1.386 94 H HN 0.674 nan 8.280 nan 0.000 0.516 95 D N 0.770 121.241 120.400 0.119 0.000 2.123 95 D HA -0.154 4.489 4.640 0.004 0.000 0.196 95 D C 2.095 178.471 176.300 0.126 0.000 0.992 95 D CA 1.088 55.151 54.000 0.105 0.000 0.833 95 D CB -0.192 40.651 40.800 0.070 0.000 0.954 95 D HN 0.515 nan 8.370 nan 0.000 0.455 96 Q N -0.295 119.590 119.800 0.142 0.000 2.119 96 Q HA -0.103 4.240 4.340 0.004 0.000 0.201 96 Q C 2.164 178.312 176.000 0.247 0.000 0.972 96 Q CA 0.457 56.371 55.803 0.186 0.000 0.847 96 Q CB 0.050 28.900 28.738 0.186 0.000 0.903 96 Q HN 0.138 nan 8.270 nan 0.000 0.433 97 L N 0.983 122.355 121.223 0.248 0.000 2.046 97 L HA -0.186 4.156 4.340 0.004 0.000 0.208 97 L C 1.558 178.525 176.870 0.161 0.000 1.077 97 L CA 1.791 56.818 54.840 0.311 0.000 0.747 97 L CB -0.924 41.391 42.059 0.427 0.000 0.896 97 L HN 0.249 nan 8.230 nan 0.000 0.432 98 N N -0.884 117.879 118.700 0.104 0.000 2.244 98 N HA -0.144 4.598 4.740 0.004 0.000 0.183 98 N C 1.419 176.945 175.510 0.026 0.000 1.016 98 N CA 1.017 54.050 53.050 -0.028 0.000 0.866 98 N CB -0.067 38.452 38.487 0.053 0.000 0.980 98 N HN 0.506 nan 8.380 nan 0.000 0.430 99 N N -0.073 118.691 118.700 0.108 0.000 2.270 99 N HA -0.104 4.638 4.740 0.004 0.000 0.181 99 N C 1.351 176.952 175.510 0.152 0.000 1.016 99 N CA 0.381 53.499 53.050 0.113 0.000 0.870 99 N CB -0.060 38.500 38.487 0.122 0.000 0.979 99 N HN 0.144 nan 8.380 nan 0.000 0.431 100 F N 2.537 122.544 119.950 0.094 0.000 2.095 100 F HA -0.134 4.395 4.527 0.005 0.000 0.298 100 F C 2.528 178.397 175.800 0.115 0.000 1.104 100 F CA 1.361 59.437 58.000 0.127 0.000 1.232 100 F CB -0.147 38.970 39.000 0.195 0.000 0.987 100 F HN -0.145 nan 8.300 nan 0.000 0.475 101 R N 0.424 121.122 120.500 0.330 0.000 2.083 101 R HA -0.162 4.180 4.340 0.004 0.000 0.237 101 R C 2.331 178.700 176.300 0.115 0.000 1.137 101 R CA 1.560 57.787 56.100 0.211 0.000 0.951 101 R CB -0.755 29.444 30.300 -0.168 0.000 0.851 101 R HN 0.345 nan 8.270 nan 0.000 0.434 102 A N 0.222 123.066 122.820 0.040 0.000 1.902 102 A HA -0.055 4.267 4.320 0.004 0.000 0.217 102 A C 2.397 179.965 177.584 -0.026 0.000 1.181 102 A CA 1.674 53.716 52.037 0.008 0.000 0.623 102 A CB -1.275 17.730 19.000 0.007 0.000 0.818 102 A HN 0.612 nan 8.150 nan 0.000 0.443 103 G N -1.354 107.423 108.800 -0.039 0.000 2.418 103 G HA2 -0.221 3.741 3.960 0.004 0.000 0.217 103 G HA3 -0.221 3.741 3.960 0.004 0.000 0.217 103 G C 1.505 176.343 174.900 -0.102 0.000 1.158 103 G CA 1.074 46.123 45.100 -0.085 0.000 0.771 103 G HN 0.524 nan 8.290 nan 0.000 0.545 104 F N 1.054 120.824 119.950 -0.300 0.000 2.102 104 F HA -0.106 4.423 4.527 0.004 0.000 0.298 104 F C 2.652 178.320 175.800 -0.220 0.000 1.105 104 F CA 1.482 59.298 58.000 -0.306 0.000 1.239 104 F CB -0.037 38.748 39.000 -0.359 0.000 0.991 104 F HN 0.006 nan 8.300 nan 0.000 0.474 105 V N -0.618 119.116 119.914 -0.299 0.000 2.427 105 V HA -0.255 3.868 4.120 0.004 0.000 0.248 105 V C 2.438 178.220 176.094 -0.521 0.000 1.051 105 V CA 1.943 63.937 62.300 -0.511 0.000 1.048 105 V CB -0.742 30.961 31.823 -0.200 0.000 0.666 105 V HN 0.344 nan 8.190 nan 0.000 0.456 106 S N -1.129 114.403 115.700 -0.280 0.000 2.359 106 S HA -0.254 4.218 4.470 0.004 0.000 0.224 106 S C 1.832 176.313 174.600 -0.198 0.000 1.035 106 S CA 2.022 60.098 58.200 -0.207 0.000 1.018 106 S CB -0.472 62.667 63.200 -0.102 0.000 0.876 106 S HN 0.697 nan 8.310 nan 0.000 0.448 107 Y N 2.047 122.180 120.300 -0.277 0.000 2.081 107 Y HA -0.252 4.299 4.550 0.001 0.000 0.280 107 Y C 2.300 178.050 175.900 -0.249 0.000 1.163 107 Y CA 1.810 59.788 58.100 -0.202 0.000 1.135 107 Y CB -0.284 37.990 38.460 -0.309 0.000 0.970 107 Y HN 0.146 nan 8.280 nan 0.000 0.498 108 M N 0.306 119.636 119.600 -0.450 0.000 2.159 108 M HA -0.225 4.257 4.480 0.004 0.000 0.263 108 M C 1.995 177.969 176.300 -0.543 0.000 1.063 108 M CA 1.742 56.695 55.300 -0.578 0.000 1.110 108 M CB -1.001 30.969 32.600 -1.049 0.000 1.374 108 M HN 0.289 nan 8.290 nan 0.000 0.411 109 K N -0.161 119.845 120.400 -0.657 0.000 2.148 109 K HA -0.000 4.322 4.320 0.004 0.000 0.204 109 K C 1.929 178.387 176.600 -0.237 0.000 1.050 109 K CA 1.260 57.320 56.287 -0.379 0.000 0.942 109 K CB -0.089 32.218 32.500 -0.321 0.000 0.724 109 K HN 0.287 nan 8.250 nan 0.000 0.446 110 A N 0.317 122.962 122.820 -0.292 0.000 2.123 110 A HA -0.062 4.260 4.320 0.004 0.000 0.214 110 A C 1.272 178.531 177.584 -0.541 0.000 1.152 110 A CA 0.807 52.630 52.037 -0.356 0.000 0.728 110 A CB -0.207 18.566 19.000 -0.379 0.000 0.814 110 A HN 0.282 nan 8.150 nan 0.000 0.464 111 H N -1.166 117.658 119.070 -0.411 0.000 3.058 111 H HA 0.107 4.663 4.556 -0.001 0.000 0.258 111 H C 0.539 175.758 175.328 -0.181 0.000 1.015 111 H CA 1.074 56.908 56.048 -0.356 0.000 1.210 111 H CB 0.657 30.048 29.762 -0.618 0.000 1.481 111 H HN 0.599 nan 8.280 nan 0.000 0.492 112 T N -1.786 112.758 114.554 -0.016 0.000 2.831 112 T HA 0.159 4.511 4.350 0.004 0.000 0.287 112 T C -0.500 174.245 174.700 0.075 0.000 1.070 112 T CA -0.941 61.193 62.100 0.057 0.000 1.010 112 T CB 2.766 71.714 68.868 0.133 0.000 1.264 112 T HN -0.126 nan 8.240 nan 0.000 0.532 113 D N 0.577 121.037 120.400 0.100 0.000 2.453 113 D HA 0.192 4.834 4.640 0.004 0.000 0.223 113 D C -0.019 176.388 176.300 0.177 0.000 1.183 113 D CA -0.842 53.220 54.000 0.103 0.000 0.933 113 D CB -0.078 40.760 40.800 0.064 0.000 1.038 113 D HN 0.478 nan 8.370 nan 0.000 0.513 114 F N 3.112 123.076 119.950 0.024 0.000 2.661 114 F HA 0.137 4.664 4.527 0.000 0.000 0.298 114 F C 1.835 177.684 175.800 0.081 0.000 1.137 114 F CA 0.461 58.494 58.000 0.055 0.000 1.454 114 F CB 0.183 39.187 39.000 0.006 0.000 1.103 114 F HN 0.420 nan 8.300 nan 0.000 0.577 115 A N 0.091 122.945 122.820 0.056 0.000 1.897 115 A HA 0.023 4.346 4.320 0.004 0.000 0.215 115 A C 2.492 180.027 177.584 -0.081 0.000 1.181 115 A CA 1.359 53.388 52.037 -0.013 0.000 0.620 115 A CB -1.604 nan 19.000 nan 0.000 0.821 115 A HN 0.404 nan 8.150 nan 0.000 0.443 116 G N -1.074 107.698 108.800 -0.046 0.000 2.509 116 G HA2 0.144 4.106 3.960 0.004 0.000 0.218 116 G HA3 0.144 4.106 3.960 0.004 0.000 0.218 116 G C 1.202 176.055 174.900 -0.078 0.000 1.124 116 G CA 1.120 46.192 45.100 -0.047 0.000 0.776 116 G HN 0.852 nan 8.290 nan 0.000 0.547 117 A N -0.409 122.331 122.820 -0.134 0.000 2.431 117 A HA 0.432 4.755 4.320 0.004 0.000 0.239 117 A C 1.640 179.088 177.584 -0.227 0.000 1.230 117 A CA 0.713 52.682 52.037 -0.113 0.000 0.928 117 A CB 0.099 19.156 19.000 0.095 0.000 1.006 117 A HN 0.333 nan 8.150 nan 0.000 0.520 118 E N 0.508 120.427 120.200 -0.470 0.000 2.049 118 E HA -0.231 4.121 4.350 0.004 0.000 0.198 118 E C 2.156 178.705 176.600 -0.085 0.000 1.007 118 E CA 1.512 57.624 56.400 -0.480 0.000 0.809 118 E CB -0.132 29.392 29.700 -0.293 0.000 0.749 118 E HN 0.619 nan 8.360 nan 0.000 0.450 119 A N 0.750 123.536 122.820 -0.055 0.000 1.930 119 A HA -0.066 4.257 4.320 0.004 0.000 0.217 119 A C 2.319 179.912 177.584 0.015 0.000 1.175 119 A CA 1.624 53.663 52.037 0.003 0.000 0.627 119 A CB -0.624 18.366 19.000 -0.016 0.000 0.815 119 A HN 0.376 nan 8.150 nan 0.000 0.443 120 A N -1.334 121.466 122.820 -0.033 0.000 1.902 120 A HA -0.179 4.143 4.320 0.004 0.000 0.217 120 A C 2.025 179.585 177.584 -0.040 0.000 1.181 120 A CA 1.327 53.315 52.037 -0.082 0.000 0.623 120 A CB -0.929 17.960 19.000 -0.185 0.000 0.818 120 A HN 0.757 nan 8.150 nan 0.000 0.443 121 W N -0.206 121.108 121.300 0.023 0.000 2.358 121 W HA -0.028 4.632 4.660 -0.001 0.000 0.303 121 W C 2.539 179.161 176.519 0.171 0.000 1.208 121 W CA 0.905 58.339 57.345 0.148 0.000 1.274 121 W CB -0.360 29.260 29.460 0.267 0.000 1.138 121 W HN 0.422 nan 8.180 nan 0.000 0.515 122 G N 0.283 109.296 108.800 0.355 0.000 2.491 122 G HA2 -0.316 3.646 3.960 0.004 0.000 0.218 122 G HA3 -0.316 3.646 3.960 0.004 0.000 0.218 122 G C 1.589 176.602 174.900 0.188 0.000 1.180 122 G CA 1.666 46.917 45.100 0.250 0.000 0.774 122 G HN 0.337 nan 8.290 nan 0.000 0.562 123 A N 0.037 122.930 122.820 0.121 0.000 1.877 123 A HA -0.024 4.298 4.320 0.004 0.000 0.216 123 A C 2.545 180.176 177.584 0.078 0.000 1.186 123 A CA 2.538 54.617 52.037 0.070 0.000 0.620 123 A CB -1.036 17.973 19.000 0.015 0.000 0.822 123 A HN 0.315 nan 8.150 nan 0.000 0.443 124 T N 0.424 115.025 114.554 0.079 0.000 2.684 124 T HA -0.097 4.256 4.350 0.004 0.000 0.267 124 T C 1.789 176.593 174.700 0.174 0.000 1.036 124 T CA 1.596 63.728 62.100 0.054 0.000 1.148 124 T CB -0.350 68.497 68.868 -0.035 0.000 0.863 124 T HN 0.361 nan 8.240 nan 0.000 0.436 125 L N 0.488 121.909 121.223 0.331 0.000 2.179 125 L HA -0.023 4.319 4.340 0.004 0.000 0.208 125 L C 2.400 179.520 176.870 0.416 0.000 1.096 125 L CA 0.849 55.980 54.840 0.485 0.000 0.779 125 L CB -0.431 41.988 42.059 0.601 0.000 0.922 125 L HN 0.119 nan 8.230 nan 0.000 0.443 126 D N -0.444 120.106 120.400 0.250 0.000 2.117 126 D HA -0.142 4.501 4.640 0.004 0.000 0.197 126 D C 2.173 178.529 176.300 0.093 0.000 0.987 126 D CA 1.446 55.529 54.000 0.139 0.000 0.829 126 D CB -0.094 40.763 40.800 0.094 0.000 0.961 126 D HN 0.173 nan 8.370 nan 0.000 0.460 127 T N 0.551 115.163 114.554 0.096 0.000 2.674 127 T HA -0.146 4.207 4.350 0.004 0.000 0.265 127 T C 1.669 176.413 174.700 0.073 0.000 1.039 127 T CA 0.677 62.814 62.100 0.060 0.000 1.150 127 T CB -0.438 68.452 68.868 0.036 0.000 0.864 127 T HN 0.073 nan 8.240 nan 0.000 0.427 128 F N 1.244 121.131 119.950 -0.105 0.000 2.069 128 F HA -0.033 4.497 4.527 0.006 0.000 0.298 128 F C 1.792 177.407 175.800 -0.308 0.000 1.113 128 F CA 1.008 58.860 58.000 -0.245 0.000 1.214 128 F CB -0.811 37.971 39.000 -0.364 0.000 0.978 128 F HN 0.156 nan 8.300 nan 0.000 0.474 129 F N 0.205 120.004 119.950 -0.252 0.000 2.259 129 F HA 0.030 4.558 4.527 0.003 0.000 0.298 129 F C 2.647 178.112 175.800 -0.560 0.000 1.088 129 F CA 0.916 58.578 58.000 -0.563 0.000 1.358 129 F CB -1.096 37.546 39.000 -0.596 0.000 1.040 129 F HN 0.075 nan 8.300 nan 0.000 0.505 130 G N 0.106 108.810 108.800 -0.159 0.000 2.469 130 G HA2 -0.274 3.689 3.960 0.004 0.000 0.219 130 G HA3 -0.274 3.689 3.960 0.004 0.000 0.219 130 G C 1.646 176.529 174.900 -0.028 0.000 1.150 130 G CA 0.969 46.013 45.100 -0.095 0.000 0.763 130 G HN 0.250 nan 8.290 nan 0.000 0.561 131 M N -0.251 119.320 119.600 -0.049 0.000 2.156 131 M HA 0.138 4.621 4.480 0.004 0.000 0.264 131 M C 2.597 178.902 176.300 0.007 0.000 1.067 131 M CA 0.941 56.233 55.300 -0.014 0.000 1.131 131 M CB -0.289 32.298 32.600 -0.021 0.000 1.368 131 M HN 0.172 nan 8.290 nan 0.000 0.416 132 I N -0.363 120.165 120.570 -0.070 0.000 2.179 132 I HA -0.286 3.886 4.170 0.004 0.000 0.242 132 I C 2.032 178.301 176.117 0.253 0.000 1.088 132 I CA 1.323 62.651 61.300 0.046 0.000 1.357 132 I CB -0.374 37.581 38.000 -0.075 0.000 1.051 132 I HN 0.143 nan 8.210 nan 0.000 0.409 133 F N 1.014 120.931 119.950 -0.055 0.000 2.451 133 F HA -0.126 4.404 4.527 0.004 0.000 0.299 133 F C 2.805 178.648 175.800 0.072 0.000 1.101 133 F CA 1.066 59.031 58.000 -0.059 0.000 1.436 133 F CB -0.966 37.931 39.000 -0.172 0.000 1.074 133 F HN 0.147 nan 8.300 nan 0.000 0.553 134 S N -1.093 114.742 115.700 0.224 0.000 2.562 134 S HA -0.004 4.468 4.470 0.004 0.000 0.221 134 S C 1.482 176.153 174.600 0.118 0.000 0.975 134 S CA 0.323 58.612 58.200 0.149 0.000 0.918 134 S CB -0.162 63.100 63.200 0.103 0.000 0.772 134 S HN 0.389 nan 8.310 nan 0.000 0.531 135 K N 0.260 120.737 120.400 0.127 0.000 2.425 135 K HA 0.418 4.740 4.320 0.004 0.000 0.201 135 K C 0.535 177.190 176.600 0.092 0.000 1.128 135 K CA 0.248 56.592 56.287 0.096 0.000 1.000 135 K CB 0.657 33.210 32.500 0.089 0.000 0.961 135 K HN 0.635 nan 8.250 nan 0.000 0.555 136 M N 0.000 119.678 119.600 0.130 0.000 2.572 136 M HA 0.000 4.482 4.480 0.004 0.000 0.227 136 M CA 0.000 55.365 55.300 0.109 0.000 0.988 136 M CB 0.000 32.649 32.600 0.081 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411