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 1ecd_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 42.025 42.059 -0.057 0.000 0.961 2 S N 1.829 117.494 115.700 -0.058 0.000 2.759 2 S HA 0.891 5.364 4.470 0.005 0.000 0.310 2 S C 1.152 175.712 174.600 -0.067 0.000 1.123 2 S CA -0.253 57.914 58.200 -0.055 0.000 0.959 2 S CB 1.615 64.789 63.200 -0.042 0.000 1.172 2 S HN 0.792 nan 8.310 nan 0.000 0.539 3 A N 1.043 123.827 122.820 -0.060 0.000 1.972 3 A HA -0.126 4.197 4.320 0.005 0.000 0.219 3 A C 1.855 179.397 177.584 -0.071 0.000 1.169 3 A CA 1.803 53.800 52.037 -0.066 0.000 0.635 3 A CB -1.175 17.793 19.000 -0.053 0.000 0.810 3 A HN 0.944 nan 8.150 nan 0.000 0.446 4 D N -0.355 120.008 120.400 -0.062 0.000 2.117 4 D HA -0.224 4.419 4.640 0.005 0.000 0.198 4 D C 1.774 178.025 176.300 -0.081 0.000 0.982 4 D CA 1.534 55.497 54.000 -0.061 0.000 0.828 4 D CB -0.742 40.029 40.800 -0.048 0.000 0.967 4 D HN 0.622 nan 8.370 nan 0.000 0.464 5 Q N -0.004 119.742 119.800 -0.090 0.000 2.172 5 Q HA 0.055 4.398 4.340 0.005 0.000 0.200 5 Q C 2.634 178.532 176.000 -0.170 0.000 0.964 5 Q CA 0.571 56.302 55.803 -0.119 0.000 0.855 5 Q CB 0.139 28.815 28.738 -0.103 0.000 0.918 5 Q HN 0.371 nan 8.270 nan 0.000 0.444 6 I N 0.792 121.270 120.570 -0.154 0.000 2.252 6 I HA -0.250 3.923 4.170 0.005 0.000 0.245 6 I C 2.535 178.542 176.117 -0.183 0.000 1.102 6 I CA 1.240 62.427 61.300 -0.188 0.000 1.385 6 I CB -0.213 37.697 38.000 -0.150 0.000 1.064 6 I HN 0.217 nan 8.210 nan 0.000 0.414 7 S N -0.466 115.155 115.700 -0.132 0.000 2.383 7 S HA -0.153 4.320 4.470 0.005 0.000 0.227 7 S C 1.984 176.521 174.600 -0.105 0.000 1.026 7 S CA 1.565 59.703 58.200 -0.102 0.000 0.981 7 S CB -0.878 62.279 63.200 -0.072 0.000 0.818 7 S HN 0.330 nan 8.310 nan 0.000 0.472 8 T N 2.272 116.750 114.554 -0.126 0.000 2.684 8 T HA -0.030 4.323 4.350 0.005 0.000 0.267 8 T C 1.853 176.436 174.700 -0.194 0.000 1.036 8 T CA 1.503 63.526 62.100 -0.128 0.000 1.148 8 T CB -0.597 68.192 68.868 -0.132 0.000 0.863 8 T HN 0.272 nan 8.240 nan 0.000 0.436 9 V N 1.135 120.831 119.914 -0.363 0.000 2.427 9 V HA -0.149 3.974 4.120 0.005 0.000 0.248 9 V C 2.515 178.413 176.094 -0.328 0.000 1.051 9 V CA 1.617 63.497 62.300 -0.701 0.000 1.048 9 V CB -0.490 30.728 31.823 -1.009 0.000 0.666 9 V HN 0.505 nan 8.190 nan 0.000 0.456 10 Q N -0.796 118.892 119.800 -0.187 0.000 2.212 10 Q HA 0.014 4.357 4.340 0.005 0.000 0.199 10 Q C 2.390 178.435 176.000 0.074 0.000 0.950 10 Q CA 1.220 57.004 55.803 -0.033 0.000 0.863 10 Q CB -0.252 28.444 28.738 -0.070 0.000 0.944 10 Q HN 0.658 nan 8.270 nan 0.000 0.465 11 A N 0.437 123.275 122.820 0.030 0.000 1.902 11 A HA -0.215 4.108 4.320 0.005 0.000 0.217 11 A C 2.151 179.818 177.584 0.139 0.000 1.181 11 A CA 1.830 53.906 52.037 0.066 0.000 0.623 11 A CB -0.751 18.267 19.000 0.031 0.000 0.818 11 A HN 0.317 nan 8.150 nan 0.000 0.443 12 S N -1.613 114.201 115.700 0.190 0.000 2.356 12 S HA -0.154 4.319 4.470 0.005 0.000 0.223 12 S C 1.790 176.686 174.600 0.494 0.000 1.032 12 S CA 1.492 59.911 58.200 0.366 0.000 1.005 12 S CB -0.513 63.024 63.200 0.562 0.000 0.867 12 S HN 0.556 nan 8.310 nan 0.000 0.449 13 F N 1.759 121.955 119.950 0.410 0.000 2.269 13 F HA -0.060 4.475 4.527 0.014 0.000 0.301 13 F C 1.983 177.934 175.800 0.251 0.000 1.082 13 F CA 1.585 59.845 58.000 0.434 0.000 1.360 13 F CB -0.247 38.996 39.000 0.405 0.000 1.041 13 F HN 0.309 nan 8.300 nan 0.000 0.512 14 D N 0.156 120.643 120.400 0.145 0.000 2.178 14 D HA -0.181 4.461 4.640 0.005 0.000 0.201 14 D C 1.946 178.229 176.300 -0.028 0.000 0.980 14 D CA 1.279 55.290 54.000 0.019 0.000 0.842 14 D CB -0.002 40.837 40.800 0.065 0.000 0.948 14 D HN 0.228 nan 8.370 nan 0.000 0.472 15 K N -0.602 119.817 120.400 0.032 0.000 2.209 15 K HA -0.069 4.253 4.320 0.005 0.000 0.204 15 K C 1.778 178.380 176.600 0.003 0.000 1.048 15 K CA 1.278 57.586 56.287 0.034 0.000 0.940 15 K CB 0.247 32.800 32.500 0.088 0.000 0.729 15 K HN 0.253 nan 8.250 nan 0.000 0.451 16 V N -1.691 118.188 119.914 -0.057 0.000 3.556 16 V HA 0.084 4.207 4.120 0.005 0.000 0.287 16 V C 1.576 177.541 176.094 -0.216 0.000 1.422 16 V CA -0.037 62.234 62.300 -0.047 0.000 1.038 16 V CB 0.114 32.009 31.823 0.121 0.000 0.850 16 V HN 0.152 nan 8.190 nan 0.000 0.437 17 K N 1.763 121.901 120.400 -0.437 0.000 2.362 17 K HA 0.100 4.422 4.320 0.005 0.000 0.200 17 K C 1.743 178.239 176.600 -0.173 0.000 1.046 17 K CA 1.640 57.629 56.287 -0.496 0.000 0.952 17 K CB -0.558 31.609 32.500 -0.556 0.000 0.753 17 K HN 0.470 nan 8.250 nan 0.000 0.466 18 G N 0.995 109.728 108.800 -0.111 0.000 2.920 18 G HA2 -0.130 3.833 3.960 0.005 0.000 0.208 18 G HA3 -0.130 3.833 3.960 0.005 0.000 0.208 18 G C -0.163 174.720 174.900 -0.028 0.000 1.159 18 G CA 0.097 45.170 45.100 -0.045 0.000 0.784 18 G HN 0.347 nan 8.290 nan 0.000 0.535 19 D N 0.040 120.411 120.400 -0.048 0.000 2.943 19 D HA 0.237 4.880 4.640 0.005 0.000 0.347 19 D C -0.825 175.415 176.300 -0.099 0.000 1.305 19 D CA -2.038 51.938 54.000 -0.039 0.000 0.870 19 D CB 0.841 41.647 40.800 0.010 0.000 1.081 19 D HN 0.041 nan 8.370 nan 0.000 0.492 20 P HA -0.222 nan 4.420 nan 0.000 0.216 20 P C 1.645 178.899 177.300 -0.076 0.000 1.154 20 P CA 0.750 63.815 63.100 -0.059 0.000 0.865 20 P CB 0.381 32.082 31.700 0.002 0.000 0.789 21 V N 0.310 120.226 119.914 0.003 0.000 2.343 21 V HA -0.152 3.971 4.120 0.005 0.000 0.247 21 V C 2.849 179.022 176.094 0.132 0.000 1.051 21 V CA 2.464 64.846 62.300 0.137 0.000 1.036 21 V CB -1.826 30.100 31.823 0.172 0.000 0.654 21 V HN 0.208 nan 8.190 nan 0.000 0.451 22 G N -0.631 108.183 108.800 0.023 0.000 2.422 22 G HA2 -0.182 3.780 3.960 0.005 0.000 0.218 22 G HA3 -0.182 3.780 3.960 0.005 0.000 0.218 22 G C 1.565 176.414 174.900 -0.086 0.000 1.140 22 G CA 0.786 45.925 45.100 0.065 0.000 0.775 22 G HN 0.496 nan 8.290 nan 0.000 0.545 23 I N -0.321 119.987 120.570 -0.436 0.000 2.333 23 I HA -0.013 4.160 4.170 0.005 0.000 0.246 23 I C 2.447 178.354 176.117 -0.349 0.000 1.106 23 I CA 0.311 61.215 61.300 -0.659 0.000 1.411 23 I CB -0.007 37.644 38.000 -0.582 0.000 1.082 23 I HN 0.149 nan 8.210 nan 0.000 0.420 24 L N -0.023 121.025 121.223 -0.291 0.000 2.109 24 L HA -0.219 4.124 4.340 0.005 0.000 0.207 24 L C 2.424 179.059 176.870 -0.391 0.000 1.086 24 L CA 1.745 56.298 54.840 -0.478 0.000 0.760 24 L CB -0.912 40.739 42.059 -0.680 0.000 0.910 24 L HN 0.252 nan 8.230 nan 0.000 0.437 25 Y N 0.391 120.635 120.300 -0.094 0.000 2.128 25 Y HA -0.299 4.255 4.550 0.006 0.000 0.284 25 Y C 2.374 178.276 175.900 0.003 0.000 1.154 25 Y CA 2.127 60.263 58.100 0.059 0.000 1.149 25 Y CB -0.590 37.910 38.460 0.066 0.000 0.976 25 Y HN 0.230 nan 8.280 nan 0.000 0.505 26 A N -0.579 122.253 122.820 0.020 0.000 1.940 26 A HA -0.160 4.163 4.320 0.005 0.000 0.219 26 A C 2.325 179.815 177.584 -0.155 0.000 1.176 26 A CA 2.069 54.074 52.037 -0.053 0.000 0.631 26 A CB -1.308 17.737 19.000 0.075 0.000 0.814 26 A HN 0.378 nan 8.150 nan 0.000 0.446 27 V N -1.053 118.726 119.914 -0.224 0.000 2.270 27 V HA -0.180 3.943 4.120 0.005 0.000 0.245 27 V C 2.313 178.432 176.094 0.041 0.000 1.043 27 V CA 1.726 63.900 62.300 -0.211 0.000 1.014 27 V CB -0.952 30.606 31.823 -0.442 0.000 0.645 27 V HN 0.527 nan 8.190 nan 0.000 0.447 28 F N 0.672 120.534 119.950 -0.146 0.000 2.161 28 F HA -0.126 4.406 4.527 0.007 0.000 0.300 28 F C 2.377 178.081 175.800 -0.161 0.000 1.089 28 F CA 1.230 59.160 58.000 -0.117 0.000 1.282 28 F CB -0.776 38.158 39.000 -0.110 0.000 1.010 28 F HN 0.140 nan 8.300 nan 0.000 0.485 29 K N -0.049 120.296 120.400 -0.091 0.000 2.103 29 K HA -0.049 4.273 4.320 0.005 0.000 0.204 29 K C 2.183 178.730 176.600 -0.089 0.000 1.052 29 K CA 0.944 57.117 56.287 -0.191 0.000 0.945 29 K CB -0.137 32.118 32.500 -0.408 0.000 0.722 29 K HN 0.170 nan 8.250 nan 0.000 0.443 30 A N 0.751 123.536 122.820 -0.059 0.000 1.969 30 A HA -0.120 4.203 4.320 0.005 0.000 0.218 30 A C 0.544 178.135 177.584 0.012 0.000 1.169 30 A CA 1.370 53.394 52.037 -0.022 0.000 0.635 30 A CB 0.078 19.067 19.000 -0.018 0.000 0.810 30 A HN 0.318 nan 8.150 nan 0.000 0.445 31 D N -2.276 118.147 120.400 0.038 0.000 2.337 31 D HA 0.232 4.875 4.640 0.005 0.000 0.238 31 D C -2.400 173.927 176.300 0.044 0.000 1.331 31 D CA -1.574 52.457 54.000 0.053 0.000 0.967 31 D CB 1.329 42.184 40.800 0.092 0.000 1.382 31 D HN -0.042 nan 8.370 nan 0.000 0.549 32 P HA -0.138 nan 4.420 nan 0.000 0.223 32 P C 1.196 178.472 177.300 -0.041 0.000 1.144 32 P CA 0.771 63.847 63.100 -0.039 0.000 0.783 32 P CB 0.163 31.840 31.700 -0.038 0.000 0.771 33 S N -1.117 114.587 115.700 0.006 0.000 2.453 33 S HA -0.039 4.434 4.470 0.005 0.000 0.231 33 S C 1.961 176.594 174.600 0.054 0.000 1.005 33 S CA 0.279 58.493 58.200 0.024 0.000 0.949 33 S CB -1.275 61.948 63.200 0.039 0.000 0.774 33 S HN 0.067 nan 8.310 nan 0.000 0.510 34 I N 1.028 121.649 120.570 0.085 0.000 2.202 34 I HA -0.127 4.046 4.170 0.005 0.000 0.242 34 I C 2.761 178.923 176.117 0.075 0.000 1.091 34 I CA 1.673 63.084 61.300 0.186 0.000 1.368 34 I CB -0.384 37.816 38.000 0.333 0.000 1.058 34 I HN 0.363 nan 8.210 nan 0.000 0.410 35 M N 0.977 120.365 119.600 -0.352 0.000 2.149 35 M HA -0.219 4.263 4.480 0.005 0.000 0.261 35 M C 2.263 178.465 176.300 -0.162 0.000 1.064 35 M CA 2.170 56.995 55.300 -0.792 0.000 1.102 35 M CB -0.142 31.935 32.600 -0.871 0.000 1.369 35 M HN 0.256 nan 8.290 nan 0.000 0.408 36 A N -0.010 122.773 122.820 -0.060 0.000 2.178 36 A HA -0.123 4.200 4.320 0.005 0.000 0.218 36 A C 1.883 179.498 177.584 0.051 0.000 1.157 36 A CA 1.202 53.247 52.037 0.013 0.000 0.689 36 A CB -0.570 18.430 19.000 0.001 0.000 0.787 36 A HN 0.521 nan 8.150 nan 0.000 0.465 37 K N -1.066 119.392 120.400 0.096 0.000 2.432 37 K HA 0.061 4.384 4.320 0.005 0.000 0.196 37 K C -0.805 175.772 176.600 -0.039 0.000 1.038 37 K CA 0.222 56.521 56.287 0.021 0.000 0.986 37 K CB -0.026 32.458 32.500 -0.028 0.000 0.782 37 K HN 0.492 nan 8.250 nan 0.000 0.485 38 F N 1.439 121.342 119.950 -0.079 0.000 2.391 38 F HA 0.035 4.565 4.527 0.006 0.000 0.359 38 F C 1.867 177.562 175.800 -0.176 0.000 1.122 38 F CA -0.465 57.443 58.000 -0.153 0.000 1.120 38 F CB 1.266 40.171 39.000 -0.157 0.000 1.142 38 F HN -0.015 nan 8.300 nan 0.000 0.483 39 T N -1.011 113.514 114.554 -0.048 0.000 2.833 39 T HA -0.256 4.096 4.350 0.005 0.000 0.269 39 T C 1.748 176.404 174.700 -0.074 0.000 1.054 39 T CA 1.456 63.527 62.100 -0.049 0.000 1.135 39 T CB -0.141 68.692 68.868 -0.058 0.000 0.869 39 T HN 0.472 nan 8.240 nan 0.000 0.466 40 Q N 0.404 120.082 119.800 -0.203 0.000 2.297 40 Q HA 0.185 4.528 4.340 0.005 0.000 0.204 40 Q C 1.255 177.123 176.000 -0.220 0.000 0.962 40 Q CA 1.291 56.914 55.803 -0.301 0.000 0.879 40 Q CB -0.525 27.887 28.738 -0.542 0.000 0.947 40 Q HN 0.826 nan 8.270 nan 0.000 0.462 41 F N -1.098 118.900 119.950 0.080 0.000 2.724 41 F HA 0.498 5.028 4.527 0.006 0.000 0.306 41 F C 0.877 176.679 175.800 0.003 0.000 1.100 41 F CA -0.453 57.574 58.000 0.044 0.000 1.255 41 F CB 0.125 39.122 39.000 -0.004 0.000 1.072 41 F HN -0.051 nan 8.300 nan 0.000 0.589 42 A N 0.834 123.743 122.820 0.148 0.000 2.540 42 A HA 0.382 4.705 4.320 0.005 0.000 0.239 42 A C 1.527 179.150 177.584 0.065 0.000 1.061 42 A CA 0.770 52.852 52.037 0.075 0.000 0.758 42 A CB -0.649 18.378 19.000 0.044 0.000 0.991 42 A HN 0.890 nan 8.150 nan 0.000 0.502 43 G N 1.376 110.202 108.800 0.042 0.000 2.166 43 G HA2 -0.241 3.721 3.960 0.005 0.000 0.260 43 G HA3 -0.241 3.721 3.960 0.005 0.000 0.260 43 G C 0.241 175.169 174.900 0.046 0.000 0.986 43 G CA 1.080 46.202 45.100 0.037 0.000 0.683 43 G HN 0.883 nan 8.290 nan 0.000 0.527 44 K N -0.396 120.042 120.400 0.063 0.000 2.316 44 K HA 0.520 4.843 4.320 0.005 0.000 0.234 44 K C -0.969 175.655 176.600 0.040 0.000 1.054 44 K CA -0.761 55.564 56.287 0.064 0.000 0.879 44 K CB 1.201 33.767 32.500 0.109 0.000 1.252 44 K HN 0.107 nan 8.250 nan 0.000 0.471 45 D N 1.184 121.602 120.400 0.030 0.000 2.274 45 D HA 0.052 4.695 4.640 0.005 0.000 0.239 45 D C 0.702 177.004 176.300 0.004 0.000 1.104 45 D CA -0.489 53.520 54.000 0.014 0.000 0.840 45 D CB 1.029 41.836 40.800 0.011 0.000 1.100 45 D HN 0.359 nan 8.370 nan 0.000 0.477 46 L N 3.957 125.184 121.223 0.007 0.000 2.043 46 L HA -0.130 4.213 4.340 0.005 0.000 0.212 46 L C 1.635 178.505 176.870 -0.001 0.000 1.075 46 L CA 1.864 56.710 54.840 0.009 0.000 0.752 46 L CB -0.471 41.605 42.059 0.029 0.000 0.891 46 L HN 0.500 nan 8.230 nan 0.000 0.432 47 E N -0.528 119.695 120.200 0.038 0.000 2.204 47 E HA -0.114 4.239 4.350 0.005 0.000 0.194 47 E C 2.242 178.804 176.600 -0.064 0.000 0.989 47 E CA 1.260 57.672 56.400 0.021 0.000 0.824 47 E CB -0.245 29.473 29.700 0.031 0.000 0.756 47 E HN 0.557 nan 8.360 nan 0.000 0.477 48 S N 0.728 116.396 115.700 -0.053 0.000 2.446 48 S HA 0.016 4.489 4.470 0.005 0.000 0.225 48 S C 2.074 176.622 174.600 -0.087 0.000 1.016 48 S CA 0.487 58.651 58.200 -0.059 0.000 0.943 48 S CB -0.039 63.149 63.200 -0.019 0.000 0.786 48 S HN 0.429 nan 8.310 nan 0.000 0.508 49 I N -0.587 119.905 120.570 -0.130 0.000 3.427 49 I HA 0.210 4.383 4.170 0.005 0.000 0.288 49 I C 2.009 177.834 176.117 -0.486 0.000 1.249 49 I CA 0.568 61.769 61.300 -0.164 0.000 1.421 49 I CB -0.231 37.721 38.000 -0.081 0.000 1.086 49 I HN 0.037 nan 8.210 nan 0.000 0.448 50 K N 2.309 122.287 120.400 -0.704 0.000 2.113 50 K HA -0.154 4.169 4.320 0.005 0.000 0.208 50 K C 1.738 177.977 176.600 -0.602 0.000 1.047 50 K CA 1.892 57.509 56.287 -1.117 0.000 0.928 50 K CB -0.341 31.774 32.500 -0.641 0.000 0.716 50 K HN 0.535 nan 8.250 nan 0.000 0.446 51 G N 1.223 109.841 108.800 -0.302 0.000 3.314 51 G HA2 0.009 3.972 3.960 0.005 0.000 0.238 51 G HA3 0.009 3.972 3.960 0.005 0.000 0.238 51 G C 0.236 175.117 174.900 -0.032 0.000 1.184 51 G CA 0.180 45.202 45.100 -0.129 0.000 0.806 51 G HN 0.460 nan 8.290 nan 0.000 0.536 52 T N -3.766 110.790 114.554 0.003 0.000 2.944 52 T HA 0.626 4.979 4.350 0.005 0.000 0.284 52 T C 1.606 176.409 174.700 0.173 0.000 1.010 52 T CA 0.174 62.330 62.100 0.093 0.000 1.025 52 T CB 1.948 70.887 68.868 0.118 0.000 1.079 52 T HN 0.078 nan 8.240 nan 0.000 0.516 53 A N 1.174 124.088 122.820 0.156 0.000 1.933 53 A HA 0.142 4.464 4.320 0.005 0.000 0.218 53 A C -0.271 177.445 177.584 0.219 0.000 1.175 53 A CA 1.002 53.134 52.037 0.158 0.000 0.628 53 A CB -1.924 17.145 19.000 0.115 0.000 0.814 53 A HN 0.732 nan 8.150 nan 0.000 0.444 54 P HA -0.128 nan 4.420 nan 0.000 0.217 54 P C 1.383 179.063 177.300 0.633 0.000 1.150 54 P CA 0.808 64.153 63.100 0.408 0.000 0.832 54 P CB -0.142 31.802 31.700 0.408 0.000 0.787 55 F N 0.872 121.077 119.950 0.425 0.000 2.134 55 F HA -0.167 4.362 4.527 0.003 0.000 0.299 55 F C 2.361 178.275 175.800 0.190 0.000 1.097 55 F CA 1.611 59.769 58.000 0.262 0.000 1.264 55 F CB -0.292 38.684 39.000 -0.040 0.000 1.001 55 F HN -0.111 nan 8.300 nan 0.000 0.479 56 E N -0.744 119.658 120.200 0.336 0.000 2.106 56 E HA -0.170 4.183 4.350 0.005 0.000 0.192 56 E C 2.013 178.683 176.600 0.116 0.000 0.984 56 E CA 1.860 58.373 56.400 0.189 0.000 0.806 56 E CB -0.294 29.499 29.700 0.155 0.000 0.750 56 E HN 0.312 nan 8.360 nan 0.000 0.458 57 T N -0.543 114.086 114.554 0.125 0.000 2.708 57 T HA -0.165 4.188 4.350 0.005 0.000 0.266 57 T C 1.357 176.045 174.700 -0.019 0.000 1.037 57 T CA 1.773 63.892 62.100 0.032 0.000 1.146 57 T CB -0.485 68.380 68.868 -0.005 0.000 0.865 57 T HN 0.375 nan 8.240 nan 0.000 0.435 58 H N 0.646 119.792 119.070 0.127 0.000 2.353 58 H HA 0.099 4.657 4.556 0.004 0.000 0.300 58 H C 2.415 177.763 175.328 0.035 0.000 1.090 58 H CA 1.408 57.536 56.048 0.134 0.000 1.327 58 H CB -0.222 29.677 29.762 0.229 0.000 1.383 58 H HN 0.371 nan 8.280 nan 0.000 0.508 59 A N 0.461 123.293 122.820 0.019 0.000 1.930 59 A HA -0.202 4.121 4.320 0.005 0.000 0.217 59 A C 2.030 179.631 177.584 0.029 0.000 1.175 59 A CA 1.870 53.855 52.037 -0.087 0.000 0.627 59 A CB -0.534 18.373 19.000 -0.156 0.000 0.815 59 A HN 0.505 nan 8.150 nan 0.000 0.443 60 N N -0.908 117.823 118.700 0.053 0.000 2.188 60 N HA -0.111 4.632 4.740 0.005 0.000 0.184 60 N C 1.994 177.569 175.510 0.107 0.000 1.018 60 N CA 1.071 54.165 53.050 0.073 0.000 0.858 60 N CB -0.128 38.395 38.487 0.059 0.000 0.989 60 N HN 0.440 nan 8.380 nan 0.000 0.426 61 R N 0.375 120.939 120.500 0.107 0.000 2.081 61 R HA -0.046 4.297 4.340 0.005 0.000 0.235 61 R C 1.938 178.366 176.300 0.214 0.000 1.131 61 R CA 1.050 57.234 56.100 0.141 0.000 0.960 61 R CB -0.257 30.111 30.300 0.114 0.000 0.856 61 R HN 0.282 nan 8.270 nan 0.000 0.436 62 I N -0.210 120.494 120.570 0.224 0.000 2.235 62 I HA -0.186 3.986 4.170 0.005 0.000 0.241 62 I C 2.109 178.401 176.117 0.291 0.000 1.085 62 I CA 0.831 62.301 61.300 0.283 0.000 1.378 62 I CB -0.003 38.170 38.000 0.288 0.000 1.076 62 I HN -0.060 nan 8.210 nan 0.000 0.415 63 V N 0.900 120.946 119.914 0.220 0.000 2.667 63 V HA -0.126 3.996 4.120 0.005 0.000 0.252 63 V C 2.540 178.820 176.094 0.310 0.000 1.065 63 V CA 1.786 64.241 62.300 0.257 0.000 1.083 63 V CB -1.330 30.594 31.823 0.168 0.000 0.692 63 V HN 0.566 nan 8.190 nan 0.000 0.468 64 G N -0.695 108.252 108.800 0.245 0.000 2.440 64 G HA2 -0.322 3.640 3.960 0.005 0.000 0.218 64 G HA3 -0.322 3.640 3.960 0.005 0.000 0.218 64 G C 1.586 176.628 174.900 0.235 0.000 1.154 64 G CA 1.026 46.259 45.100 0.223 0.000 0.767 64 G HN 0.511 nan 8.290 nan 0.000 0.552 65 F N -0.233 119.795 119.950 0.131 0.000 2.234 65 F HA 0.159 4.689 4.527 0.005 0.000 0.296 65 F C 2.163 177.993 175.800 0.049 0.000 1.089 65 F CA 0.840 58.895 58.000 0.092 0.000 1.343 65 F CB -0.042 39.032 39.000 0.125 0.000 1.040 65 F HN 0.132 nan 8.300 nan 0.000 0.498 66 F N 0.079 120.018 119.950 -0.019 0.000 2.126 66 F HA -0.204 4.324 4.527 0.002 0.000 0.299 66 F C 2.692 178.280 175.800 -0.352 0.000 1.096 66 F CA 1.768 59.615 58.000 -0.255 0.000 1.255 66 F CB -0.973 37.933 39.000 -0.157 0.000 0.997 66 F HN -0.026 nan 8.300 nan 0.000 0.479 67 S N -0.123 115.547 115.700 -0.050 0.000 2.383 67 S HA -0.279 4.194 4.470 0.005 0.000 0.229 67 S C 2.233 176.703 174.600 -0.217 0.000 1.030 67 S CA 1.676 59.837 58.200 -0.066 0.000 1.002 67 S CB -0.507 62.844 63.200 0.251 0.000 0.829 67 S HN 0.504 nan 8.310 nan 0.000 0.467 68 K N 0.246 120.499 120.400 -0.245 0.000 2.074 68 K HA -0.086 4.237 4.320 0.005 0.000 0.209 68 K C 1.947 178.291 176.600 -0.426 0.000 1.048 68 K CA 1.802 57.902 56.287 -0.311 0.000 0.926 68 K CB -0.245 32.014 32.500 -0.402 0.000 0.713 68 K HN 0.446 nan 8.250 nan 0.000 0.444 69 I N 0.500 120.705 120.570 -0.608 0.000 2.333 69 I HA -0.222 3.950 4.170 0.005 0.000 0.246 69 I C 1.904 177.641 176.117 -0.634 0.000 1.106 69 I CA 0.391 61.294 61.300 -0.661 0.000 1.411 69 I CB -0.054 37.423 38.000 -0.872 0.000 1.082 69 I HN 0.167 nan 8.210 nan 0.000 0.420 70 I N 0.907 121.016 120.570 -0.769 0.000 2.286 70 I HA -0.181 3.992 4.170 0.005 0.000 0.248 70 I C 2.657 178.530 176.117 -0.406 0.000 1.115 70 I CA 1.608 62.500 61.300 -0.681 0.000 1.392 70 I CB -2.023 35.451 38.000 -0.876 0.000 1.065 70 I HN 0.217 nan 8.210 nan 0.000 0.418 71 G N 1.156 109.770 108.800 -0.311 0.000 2.448 71 G HA2 -0.220 3.743 3.960 0.005 0.000 0.219 71 G HA3 -0.220 3.743 3.960 0.005 0.000 0.219 71 G C 1.266 176.059 174.900 -0.179 0.000 1.127 71 G CA 0.703 45.690 45.100 -0.188 0.000 0.766 71 G HN 0.655 nan 8.290 nan 0.000 0.552 72 E N 0.191 120.260 120.200 -0.218 0.000 2.501 72 E HA 0.206 4.559 4.350 0.005 0.000 0.200 72 E C 0.291 176.784 176.600 -0.178 0.000 1.016 72 E CA -0.548 55.745 56.400 -0.178 0.000 0.921 72 E CB -0.207 29.392 29.700 -0.168 0.000 1.034 72 E HN 0.260 nan 8.360 nan 0.000 0.468 73 L N 2.666 123.761 121.223 -0.214 0.000 2.543 73 L HA 0.040 4.383 4.340 0.005 0.000 0.285 73 L C -1.499 175.286 176.870 -0.142 0.000 1.236 73 L CA -0.828 53.894 54.840 -0.197 0.000 0.871 73 L CB 0.107 42.023 42.059 -0.237 0.000 1.121 73 L HN 0.090 nan 8.230 nan 0.000 0.501 74 P HA 0.037 nan 4.420 nan 0.000 0.266 74 P C -0.361 176.881 177.300 -0.097 0.000 1.561 74 P CA 0.016 63.047 63.100 -0.114 0.000 1.089 74 P CB 0.023 31.672 31.700 -0.085 0.000 1.534 75 N N 1.970 120.610 118.700 -0.100 0.000 3.229 75 N HA 0.115 4.857 4.740 0.005 0.000 0.275 75 N C 0.752 176.210 175.510 -0.087 0.000 1.225 75 N CA -0.219 52.785 53.050 -0.076 0.000 1.119 75 N CB 0.116 38.563 38.487 -0.066 0.000 1.392 75 N HN 0.138 nan 8.380 nan 0.000 0.520 76 I N -1.324 119.197 120.570 -0.081 0.000 4.082 76 I HA 0.214 4.386 4.170 0.005 0.000 0.337 76 I C 1.578 177.679 176.117 -0.027 0.000 1.352 76 I CA -0.267 60.981 61.300 -0.087 0.000 1.097 76 I CB 0.152 38.088 38.000 -0.107 0.000 1.048 76 I HN 0.196 nan 8.210 nan 0.000 0.393 77 E N 2.519 122.714 120.200 -0.009 0.000 2.097 77 E HA -0.231 4.122 4.350 0.005 0.000 0.196 77 E C 2.303 178.928 176.600 0.041 0.000 1.000 77 E CA 2.145 58.556 56.400 0.018 0.000 0.804 77 E CB -0.022 29.686 29.700 0.013 0.000 0.740 77 E HN 0.644 nan 8.360 nan 0.000 0.454 78 A N 0.761 123.600 122.820 0.033 0.000 1.902 78 A HA -0.198 4.125 4.320 0.005 0.000 0.217 78 A C 1.857 179.503 177.584 0.104 0.000 1.181 78 A CA 1.818 53.888 52.037 0.055 0.000 0.623 78 A CB -0.472 18.551 19.000 0.038 0.000 0.818 78 A HN 0.270 nan 8.150 nan 0.000 0.443 79 D N -0.400 120.057 120.400 0.095 0.000 2.149 79 D HA -0.063 4.580 4.640 0.005 0.000 0.201 79 D C 2.059 178.546 176.300 0.312 0.000 0.972 79 D CA 1.179 55.298 54.000 0.198 0.000 0.835 79 D CB -0.245 40.523 40.800 -0.053 0.000 0.966 79 D HN 0.212 nan 8.370 nan 0.000 0.476 80 V N 1.564 121.595 119.914 0.194 0.000 2.407 80 V HA -0.220 3.903 4.120 0.005 0.000 0.248 80 V C 2.062 178.295 176.094 0.233 0.000 1.055 80 V CA 1.304 63.728 62.300 0.207 0.000 1.049 80 V CB -0.450 31.427 31.823 0.090 0.000 0.662 80 V HN 0.132 nan 8.190 nan 0.000 0.455 81 N N 0.289 119.086 118.700 0.162 0.000 2.069 81 N HA -0.148 4.595 4.740 0.005 0.000 0.191 81 N C 1.959 177.551 175.510 0.135 0.000 1.031 81 N CA 2.068 55.194 53.050 0.126 0.000 0.852 81 N CB -0.747 37.793 38.487 0.087 0.000 1.018 81 N HN 0.443 nan 8.380 nan 0.000 0.423 82 T N 0.806 115.463 114.554 0.172 0.000 2.720 82 T HA -0.131 4.222 4.350 0.005 0.000 0.268 82 T C 1.660 176.439 174.700 0.133 0.000 1.037 82 T CA 0.884 63.070 62.100 0.144 0.000 1.144 82 T CB -0.498 68.489 68.868 0.198 0.000 0.864 82 T HN 0.255 nan 8.240 nan 0.000 0.444 83 F N 1.928 121.927 119.950 0.083 0.000 2.095 83 F HA -0.164 4.366 4.527 0.005 0.000 0.298 83 F C 2.183 178.017 175.800 0.056 0.000 1.104 83 F CA 0.988 59.005 58.000 0.028 0.000 1.232 83 F CB -0.600 38.428 39.000 0.047 0.000 0.987 83 F HN -0.075 nan 8.300 nan 0.000 0.475 84 V N 0.594 120.510 119.914 0.004 0.000 2.358 84 V HA -0.271 3.852 4.120 0.005 0.000 0.246 84 V C 2.777 178.806 176.094 -0.108 0.000 1.047 84 V CA 1.673 63.916 62.300 -0.096 0.000 1.035 84 V CB -1.547 30.314 31.823 0.062 0.000 0.658 84 V HN 0.511 nan 8.190 nan 0.000 0.452 85 A N 0.742 123.533 122.820 -0.048 0.000 1.940 85 A HA -0.215 4.108 4.320 0.005 0.000 0.219 85 A C 2.489 180.016 177.584 -0.095 0.000 1.176 85 A CA 2.415 54.421 52.037 -0.052 0.000 0.631 85 A CB -0.590 18.398 19.000 -0.021 0.000 0.814 85 A HN 0.694 nan 8.150 nan 0.000 0.446 86 S N -1.823 113.807 115.700 -0.117 0.000 2.458 86 S HA -0.020 4.453 4.470 0.005 0.000 0.223 86 S C 1.612 176.009 174.600 -0.338 0.000 1.019 86 S CA 1.049 59.139 58.200 -0.183 0.000 0.937 86 S CB -0.492 62.617 63.200 -0.151 0.000 0.788 86 S HN 0.664 nan 8.310 nan 0.000 0.511 87 H N 0.727 119.539 119.070 -0.431 0.000 2.553 87 H HA 0.403 4.961 4.556 0.005 0.000 0.276 87 H C 1.949 177.106 175.328 -0.284 0.000 0.979 87 H CA 0.704 56.486 56.048 -0.443 0.000 1.268 87 H CB 0.078 29.327 29.762 -0.855 0.000 1.450 87 H HN 0.311 nan 8.280 nan 0.000 0.527 88 K N 0.767 121.088 120.400 -0.131 0.000 2.063 88 K HA -0.091 4.231 4.320 0.005 0.000 0.208 88 K C -0.833 175.720 176.600 -0.077 0.000 1.048 88 K CA 1.397 57.638 56.287 -0.077 0.000 0.928 88 K CB -0.438 32.029 32.500 -0.056 0.000 0.713 88 K HN 0.261 nan 8.250 nan 0.000 0.442 89 P HA -0.061 nan 4.420 nan 0.000 0.229 89 P C 0.085 177.319 177.300 -0.110 0.000 1.160 89 P CA 0.952 63.994 63.100 -0.096 0.000 0.777 89 P CB 0.078 31.715 31.700 -0.105 0.000 0.814 90 R N -0.922 119.492 120.500 -0.144 0.000 2.313 90 R HA 0.248 4.591 4.340 0.005 0.000 0.199 90 R C 1.196 177.444 176.300 -0.086 0.000 0.958 90 R CA 0.574 56.587 56.100 -0.144 0.000 1.047 90 R CB -0.585 29.580 30.300 -0.225 0.000 0.955 90 R HN 0.093 nan 8.270 nan 0.000 0.481 91 G N 1.429 110.193 108.800 -0.061 0.000 2.225 91 G HA2 -0.271 3.692 3.960 0.005 0.000 0.267 91 G HA3 -0.271 3.692 3.960 0.005 0.000 0.267 91 G C 0.270 175.172 174.900 0.003 0.000 1.024 91 G CA 0.157 45.240 45.100 -0.029 0.000 0.784 91 G HN 0.166 nan 8.290 nan 0.000 0.507 92 V N 1.472 121.400 119.914 0.025 0.000 2.617 92 V HA 0.411 4.534 4.120 0.005 0.000 0.304 92 V C 1.400 177.550 176.094 0.093 0.000 1.040 92 V CA 0.783 63.136 62.300 0.087 0.000 1.149 92 V CB 0.711 32.622 31.823 0.146 0.000 0.914 92 V HN 0.820 nan 8.190 nan 0.000 0.487 93 T N 0.919 115.534 114.554 0.102 0.000 2.936 93 T HA 0.336 4.689 4.350 0.005 0.000 0.282 93 T C 1.083 175.871 174.700 0.147 0.000 1.003 93 T CA -0.458 61.697 62.100 0.091 0.000 1.005 93 T CB 0.906 69.804 68.868 0.049 0.000 1.097 93 T HN 0.651 nan 8.240 nan 0.000 0.532 94 H N 0.068 119.060 119.070 -0.129 0.000 2.387 94 H HA -0.103 4.456 4.556 0.005 0.000 0.299 94 H C 1.479 176.790 175.328 -0.028 0.000 1.090 94 H CA 1.433 57.323 56.048 -0.264 0.000 1.332 94 H CB 0.221 29.669 29.762 -0.523 0.000 1.386 94 H HN 0.670 nan 8.280 nan 0.000 0.516 95 D N 0.740 121.212 120.400 0.121 0.000 2.104 95 D HA -0.150 4.493 4.640 0.005 0.000 0.194 95 D C 2.153 178.530 176.300 0.129 0.000 0.994 95 D CA 1.066 55.130 54.000 0.105 0.000 0.830 95 D CB -0.232 40.610 40.800 0.070 0.000 0.959 95 D HN 0.496 nan 8.370 nan 0.000 0.452 96 Q N -0.360 119.528 119.800 0.147 0.000 2.079 96 Q HA -0.106 4.237 4.340 0.005 0.000 0.200 96 Q C 2.144 178.298 176.000 0.257 0.000 0.974 96 Q CA 0.479 56.396 55.803 0.190 0.000 0.840 96 Q CB 0.016 28.870 28.738 0.193 0.000 0.898 96 Q HN 0.144 nan 8.270 nan 0.000 0.430 97 L N 1.020 122.402 121.223 0.265 0.000 2.046 97 L HA -0.195 4.148 4.340 0.005 0.000 0.208 97 L C 1.560 178.524 176.870 0.157 0.000 1.077 97 L CA 1.782 56.820 54.840 0.330 0.000 0.747 97 L CB -0.894 41.444 42.059 0.465 0.000 0.896 97 L HN 0.254 nan 8.230 nan 0.000 0.432 98 N N -0.914 117.845 118.700 0.099 0.000 2.309 98 N HA -0.144 4.599 4.740 0.005 0.000 0.182 98 N C 1.389 176.909 175.510 0.016 0.000 1.018 98 N CA 0.994 54.017 53.050 -0.044 0.000 0.876 98 N CB -0.062 38.455 38.487 0.049 0.000 0.972 98 N HN 0.519 nan 8.380 nan 0.000 0.434 99 N N -0.135 118.626 118.700 0.103 0.000 2.270 99 N HA -0.087 4.656 4.740 0.005 0.000 0.181 99 N C 1.311 176.906 175.510 0.141 0.000 1.016 99 N CA 0.313 53.426 53.050 0.105 0.000 0.870 99 N CB -0.039 38.517 38.487 0.114 0.000 0.979 99 N HN 0.132 nan 8.380 nan 0.000 0.431 100 F N 2.577 122.580 119.950 0.088 0.000 2.095 100 F HA -0.136 4.394 4.527 0.005 0.000 0.298 100 F C 2.545 178.408 175.800 0.106 0.000 1.104 100 F CA 1.394 59.466 58.000 0.120 0.000 1.232 100 F CB -0.155 38.962 39.000 0.196 0.000 0.987 100 F HN -0.145 nan 8.300 nan 0.000 0.475 101 R N 0.410 121.110 120.500 0.333 0.000 2.083 101 R HA -0.169 4.174 4.340 0.005 0.000 0.237 101 R C 2.334 178.708 176.300 0.123 0.000 1.137 101 R CA 1.583 57.810 56.100 0.213 0.000 0.951 101 R CB -0.778 29.399 30.300 -0.205 0.000 0.851 101 R HN 0.339 nan 8.270 nan 0.000 0.434 102 A N 0.227 123.072 122.820 0.041 0.000 1.908 102 A HA -0.075 4.248 4.320 0.005 0.000 0.218 102 A C 2.398 179.968 177.584 -0.024 0.000 1.181 102 A CA 1.747 53.789 52.037 0.009 0.000 0.627 102 A CB -1.291 17.712 19.000 0.005 0.000 0.818 102 A HN 0.622 nan 8.150 nan 0.000 0.445 103 G N -1.479 107.298 108.800 -0.039 0.000 2.402 103 G HA2 -0.201 3.762 3.960 0.005 0.000 0.216 103 G HA3 -0.201 3.762 3.960 0.005 0.000 0.216 103 G C 1.498 176.337 174.900 -0.102 0.000 1.162 103 G CA 1.023 46.069 45.100 -0.090 0.000 0.777 103 G HN 0.518 nan 8.290 nan 0.000 0.539 104 F N 1.062 120.845 119.950 -0.279 0.000 2.095 104 F HA -0.123 4.407 4.527 0.005 0.000 0.298 104 F C 2.648 178.323 175.800 -0.209 0.000 1.104 104 F CA 1.518 59.348 58.000 -0.282 0.000 1.232 104 F CB -0.015 38.807 39.000 -0.295 0.000 0.987 104 F HN 0.008 nan 8.300 nan 0.000 0.475 105 V N -0.686 119.057 119.914 -0.285 0.000 2.453 105 V HA -0.243 3.880 4.120 0.005 0.000 0.247 105 V C 2.410 178.197 176.094 -0.513 0.000 1.048 105 V CA 1.896 63.899 62.300 -0.495 0.000 1.049 105 V CB -0.680 31.037 31.823 -0.177 0.000 0.672 105 V HN 0.335 nan 8.190 nan 0.000 0.457 106 S N -0.990 114.545 115.700 -0.275 0.000 2.370 106 S HA -0.260 4.213 4.470 0.005 0.000 0.226 106 S C 1.852 176.333 174.600 -0.199 0.000 1.033 106 S CA 2.076 60.153 58.200 -0.204 0.000 1.011 106 S CB -0.465 62.674 63.200 -0.101 0.000 0.852 106 S HN 0.713 nan 8.310 nan 0.000 0.457 107 Y N 1.867 121.989 120.300 -0.297 0.000 2.128 107 Y HA -0.188 4.363 4.550 0.002 0.000 0.284 107 Y C 2.252 177.990 175.900 -0.271 0.000 1.154 107 Y CA 1.627 59.595 58.100 -0.219 0.000 1.149 107 Y CB -0.262 38.007 38.460 -0.320 0.000 0.976 107 Y HN 0.135 nan 8.280 nan 0.000 0.505 108 M N 0.311 119.633 119.600 -0.463 0.000 2.117 108 M HA -0.203 4.280 4.480 0.005 0.000 0.262 108 M C 2.017 177.978 176.300 -0.566 0.000 1.065 108 M CA 1.707 56.651 55.300 -0.594 0.000 1.114 108 M CB -0.976 30.982 32.600 -1.070 0.000 1.361 108 M HN 0.258 nan 8.290 nan 0.000 0.408 109 K N -0.066 119.924 120.400 -0.684 0.000 2.148 109 K HA -0.019 4.304 4.320 0.005 0.000 0.204 109 K C 1.914 178.372 176.600 -0.236 0.000 1.050 109 K CA 1.317 57.365 56.287 -0.398 0.000 0.942 109 K CB -0.110 32.193 32.500 -0.329 0.000 0.724 109 K HN 0.290 nan 8.250 nan 0.000 0.446 110 A N 0.185 122.840 122.820 -0.276 0.000 2.169 110 A HA -0.056 4.266 4.320 0.005 0.000 0.212 110 A C 1.227 178.505 177.584 -0.510 0.000 1.153 110 A CA 0.792 52.633 52.037 -0.328 0.000 0.756 110 A CB -0.210 18.590 19.000 -0.333 0.000 0.813 110 A HN 0.292 nan 8.150 nan 0.000 0.471 111 H N -1.163 117.659 119.070 -0.413 0.000 3.046 111 H HA 0.107 4.663 4.556 -0.000 0.000 0.262 111 H C 0.417 175.635 175.328 -0.184 0.000 1.044 111 H CA 1.013 56.845 56.048 -0.359 0.000 1.209 111 H CB 0.676 30.065 29.762 -0.622 0.000 1.507 111 H HN 0.585 nan 8.280 nan 0.000 0.507 112 T N -1.587 112.957 114.554 -0.018 0.000 2.864 112 T HA 0.148 4.501 4.350 0.005 0.000 0.289 112 T C -0.477 174.269 174.700 0.078 0.000 1.082 112 T CA -0.963 61.171 62.100 0.057 0.000 1.009 112 T CB 2.839 71.789 68.868 0.136 0.000 1.234 112 T HN -0.120 nan 8.240 nan 0.000 0.526 113 D N 0.675 121.135 120.400 0.100 0.000 2.435 113 D HA 0.156 4.799 4.640 0.005 0.000 0.230 113 D C -0.014 176.397 176.300 0.185 0.000 1.215 113 D CA -0.891 53.174 54.000 0.108 0.000 0.947 113 D CB -0.224 40.617 40.800 0.068 0.000 1.048 113 D HN 0.488 nan 8.370 nan 0.000 0.512 114 F N 3.123 123.090 119.950 0.029 0.000 2.780 114 F HA 0.184 4.712 4.527 0.001 0.000 0.299 114 F C 1.836 177.687 175.800 0.085 0.000 1.146 114 F CA 0.374 58.411 58.000 0.062 0.000 1.428 114 F CB 0.191 39.201 39.000 0.016 0.000 1.115 114 F HN 0.420 nan 8.300 nan 0.000 0.583 115 A N 0.127 122.992 122.820 0.075 0.000 1.898 115 A HA 0.016 4.339 4.320 0.005 0.000 0.216 115 A C 2.491 180.034 177.584 -0.068 0.000 1.181 115 A CA 1.389 53.429 52.037 0.005 0.000 0.620 115 A CB -1.606 nan 19.000 nan 0.000 0.819 115 A HN 0.403 nan 8.150 nan 0.000 0.442 116 G N -1.068 107.711 108.800 -0.034 0.000 2.498 116 G HA2 0.140 4.103 3.960 0.005 0.000 0.219 116 G HA3 0.140 4.103 3.960 0.005 0.000 0.219 116 G C 1.167 176.026 174.900 -0.070 0.000 1.119 116 G CA 1.122 46.199 45.100 -0.038 0.000 0.766 116 G HN 0.879 nan 8.290 nan 0.000 0.552 117 A N -0.344 122.401 122.820 -0.124 0.000 2.431 117 A HA 0.439 4.762 4.320 0.005 0.000 0.239 117 A C 1.626 179.080 177.584 -0.217 0.000 1.230 117 A CA 0.800 52.770 52.037 -0.111 0.000 0.928 117 A CB 0.090 19.140 19.000 0.083 0.000 1.006 117 A HN 0.365 nan 8.150 nan 0.000 0.520 118 E N 0.629 120.576 120.200 -0.423 0.000 2.077 118 E HA -0.146 4.207 4.350 0.005 0.000 0.193 118 E C 2.053 178.601 176.600 -0.086 0.000 0.989 118 E CA 1.282 57.393 56.400 -0.483 0.000 0.800 118 E CB -0.152 29.355 29.700 -0.322 0.000 0.746 118 E HN 0.554 nan 8.360 nan 0.000 0.452 119 A N 1.030 123.816 122.820 -0.055 0.000 1.902 119 A HA -0.080 4.243 4.320 0.005 0.000 0.217 119 A C 2.386 179.978 177.584 0.014 0.000 1.181 119 A CA 1.726 53.764 52.037 0.002 0.000 0.623 119 A CB -0.792 18.198 19.000 -0.016 0.000 0.818 119 A HN 0.414 nan 8.150 nan 0.000 0.443 120 A N -1.371 121.429 122.820 -0.034 0.000 1.902 120 A HA -0.175 4.148 4.320 0.005 0.000 0.217 120 A C 2.025 179.582 177.584 -0.044 0.000 1.181 120 A CA 1.329 53.316 52.037 -0.083 0.000 0.623 120 A CB -0.957 17.932 19.000 -0.186 0.000 0.818 120 A HN 0.755 nan 8.150 nan 0.000 0.443 121 W N -0.180 121.130 121.300 0.017 0.000 2.358 121 W HA -0.053 4.606 4.660 -0.000 0.000 0.303 121 W C 2.537 179.152 176.519 0.160 0.000 1.208 121 W CA 0.932 58.358 57.345 0.136 0.000 1.274 121 W CB -0.384 29.222 29.460 0.244 0.000 1.138 121 W HN 0.424 nan 8.180 nan 0.000 0.515 122 G N 0.247 109.254 108.800 0.346 0.000 2.459 122 G HA2 -0.308 3.655 3.960 0.005 0.000 0.217 122 G HA3 -0.308 3.655 3.960 0.005 0.000 0.217 122 G C 1.601 176.612 174.900 0.186 0.000 1.183 122 G CA 1.678 46.925 45.100 0.246 0.000 0.776 122 G HN 0.337 nan 8.290 nan 0.000 0.552 123 A N 0.074 122.966 122.820 0.120 0.000 1.883 123 A HA -0.047 4.276 4.320 0.005 0.000 0.217 123 A C 2.544 180.175 177.584 0.077 0.000 1.186 123 A CA 2.591 54.670 52.037 0.070 0.000 0.624 123 A CB -1.061 17.948 19.000 0.016 0.000 0.822 123 A HN 0.321 nan 8.150 nan 0.000 0.444 124 T N 0.355 114.957 114.554 0.081 0.000 2.708 124 T HA -0.088 4.264 4.350 0.005 0.000 0.266 124 T C 1.798 176.600 174.700 0.170 0.000 1.037 124 T CA 1.593 63.726 62.100 0.056 0.000 1.146 124 T CB -0.345 68.509 68.868 -0.023 0.000 0.865 124 T HN 0.364 nan 8.240 nan 0.000 0.435 125 L N 0.500 121.918 121.223 0.325 0.000 2.179 125 L HA -0.021 4.322 4.340 0.005 0.000 0.208 125 L C 2.425 179.535 176.870 0.400 0.000 1.096 125 L CA 0.840 55.965 54.840 0.473 0.000 0.779 125 L CB -0.449 41.963 42.059 0.589 0.000 0.922 125 L HN 0.114 nan 8.230 nan 0.000 0.443 126 D N -0.350 120.195 120.400 0.243 0.000 2.117 126 D HA -0.152 4.491 4.640 0.005 0.000 0.197 126 D C 2.170 178.523 176.300 0.089 0.000 0.987 126 D CA 1.545 55.627 54.000 0.136 0.000 0.829 126 D CB -0.131 40.726 40.800 0.096 0.000 0.961 126 D HN 0.185 nan 8.370 nan 0.000 0.460 127 T N 0.473 115.082 114.554 0.090 0.000 2.674 127 T HA -0.152 4.201 4.350 0.005 0.000 0.265 127 T C 1.680 176.415 174.700 0.058 0.000 1.039 127 T CA 0.757 62.889 62.100 0.053 0.000 1.150 127 T CB -0.452 68.435 68.868 0.032 0.000 0.864 127 T HN 0.090 nan 8.240 nan 0.000 0.427 128 F N 1.133 121.011 119.950 -0.120 0.000 2.075 128 F HA 0.003 4.534 4.527 0.007 0.000 0.297 128 F C 1.785 177.378 175.800 -0.346 0.000 1.113 128 F CA 0.959 58.798 58.000 -0.270 0.000 1.218 128 F CB -0.751 38.017 39.000 -0.386 0.000 0.984 128 F HN 0.148 nan 8.300 nan 0.000 0.472 129 F N 0.285 120.048 119.950 -0.311 0.000 2.259 129 F HA 0.045 4.574 4.527 0.004 0.000 0.298 129 F C 2.657 178.064 175.800 -0.655 0.000 1.088 129 F CA 0.914 58.515 58.000 -0.665 0.000 1.358 129 F CB -1.105 37.494 39.000 -0.668 0.000 1.040 129 F HN 0.077 nan 8.300 nan 0.000 0.505 130 G N 0.221 108.906 108.800 -0.192 0.000 2.505 130 G HA2 -0.307 3.656 3.960 0.005 0.000 0.220 130 G HA3 -0.307 3.656 3.960 0.005 0.000 0.220 130 G C 1.645 176.520 174.900 -0.041 0.000 1.145 130 G CA 1.144 46.185 45.100 -0.099 0.000 0.761 130 G HN 0.261 nan 8.290 nan 0.000 0.571 131 M N -0.327 119.229 119.600 -0.073 0.000 2.156 131 M HA 0.144 4.626 4.480 0.005 0.000 0.264 131 M C 2.596 178.886 176.300 -0.017 0.000 1.067 131 M CA 0.927 56.207 55.300 -0.034 0.000 1.131 131 M CB -0.244 32.332 32.600 -0.040 0.000 1.368 131 M HN 0.181 nan 8.290 nan 0.000 0.416 132 I N -0.479 120.023 120.570 -0.113 0.000 2.226 132 I HA -0.284 3.889 4.170 0.005 0.000 0.245 132 I C 1.929 178.183 176.117 0.229 0.000 1.100 132 I CA 1.234 62.534 61.300 0.001 0.000 1.374 132 I CB -0.316 37.589 38.000 -0.157 0.000 1.057 132 I HN 0.152 nan 8.210 nan 0.000 0.413 133 F N 0.824 120.730 119.950 -0.073 0.000 2.502 133 F HA -0.107 4.423 4.527 0.005 0.000 0.298 133 F C 2.798 178.648 175.800 0.083 0.000 1.111 133 F CA 0.970 58.937 58.000 -0.056 0.000 1.445 133 F CB -1.026 37.890 39.000 -0.140 0.000 1.081 133 F HN 0.147 nan 8.300 nan 0.000 0.558 134 S N -0.961 114.875 115.700 0.226 0.000 2.527 134 S HA -0.023 4.449 4.470 0.005 0.000 0.222 134 S C 1.555 176.227 174.600 0.120 0.000 0.985 134 S CA 0.428 58.718 58.200 0.150 0.000 0.921 134 S CB -0.122 63.138 63.200 0.101 0.000 0.772 134 S HN 0.380 nan 8.310 nan 0.000 0.529 135 K N 0.232 120.710 120.400 0.130 0.000 2.399 135 K HA 0.413 4.736 4.320 0.005 0.000 0.196 135 K C 0.580 177.240 176.600 0.101 0.000 1.103 135 K CA 0.270 56.617 56.287 0.100 0.000 0.986 135 K CB 0.645 33.198 32.500 0.090 0.000 0.952 135 K HN 0.631 nan 8.250 nan 0.000 0.541 136 M N 0.000 119.687 119.600 0.144 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 0.132 0.000 0.988 136 M CB 0.000 32.662 32.600 0.104 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411