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 1gy1_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLDTTWKEAT LPQVKAMLQK DTGKVSGDTV TYSGKTVHVV AAAVLPGFPF DATA SEQUENCE PSFEVHDKKN PTLQIPAGAT VDVTFINTNK GFGHDFDITK KGPPYAVMPV DATA SEQUENCE IDPIVAGTGF SPVPKDGKFG YTNFTWHPTA GTYYYVCQIP GHAATGMFGK DATA SEQUENCE IVVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.648 174.700 -0.087 0.000 1.109 2 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 2 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 3 L N 1.823 122.978 121.223 -0.113 0.000 2.529 3 L HA 0.159 4.499 4.340 -0.002 0.000 0.287 3 L C 0.687 177.466 176.870 -0.151 0.000 1.241 3 L CA -0.127 54.611 54.840 -0.169 0.000 0.857 3 L CB 0.122 42.086 42.059 -0.158 0.000 1.113 3 L HN 0.730 nan 8.230 nan 0.000 0.504 4 D N 1.293 121.558 120.400 -0.225 0.000 2.336 4 D HA 0.064 4.703 4.640 -0.002 0.000 0.249 4 D C 0.655 176.838 176.300 -0.196 0.000 1.213 4 D CA -0.255 53.614 54.000 -0.218 0.000 0.870 4 D CB 0.863 41.496 40.800 -0.278 0.000 1.076 4 D HN 0.595 nan 8.370 nan 0.000 0.483 5 T N -0.035 114.454 114.554 -0.109 0.000 3.182 5 T HA 0.218 4.567 4.350 -0.002 0.000 0.277 5 T C 0.406 175.143 174.700 0.062 0.000 1.013 5 T CA -0.455 61.694 62.100 0.081 0.000 0.900 5 T CB -0.002 68.943 68.868 0.129 0.000 1.098 5 T HN 0.202 nan 8.240 nan 0.000 0.543 6 T N 2.251 116.637 114.554 -0.280 0.000 2.823 6 T HA 0.622 4.972 4.350 -0.002 0.000 0.279 6 T C -1.507 172.877 174.700 -0.527 0.000 0.998 6 T CA -0.534 61.449 62.100 -0.195 0.000 0.994 6 T CB 1.014 69.812 68.868 -0.117 0.000 0.960 6 T HN 0.441 nan 8.240 nan 0.000 0.448 7 W N 1.527 122.804 121.300 -0.038 0.000 3.032 7 W HA 0.605 5.264 4.660 -0.002 0.000 0.335 7 W C -0.074 176.332 176.519 -0.188 0.000 1.154 7 W CA -0.957 56.327 57.345 -0.102 0.000 1.204 7 W CB 1.437 30.878 29.460 -0.032 0.000 1.416 7 W HN 0.379 nan 8.180 nan 0.000 0.521 8 K N 0.969 121.252 120.400 -0.194 0.000 2.280 8 K HA 0.583 4.902 4.320 -0.002 0.000 0.234 8 K C -0.545 175.962 176.600 -0.154 0.000 1.028 8 K CA -1.052 55.055 56.287 -0.300 0.000 0.882 8 K CB 1.473 33.604 32.500 -0.615 0.000 1.194 8 K HN 0.248 nan 8.250 nan 0.000 0.458 9 E N 0.221 120.458 120.200 0.061 0.000 2.238 9 E HA 0.568 4.917 4.350 -0.002 0.000 0.267 9 E C -1.431 175.387 176.600 0.363 0.000 0.887 9 E CA -0.747 55.782 56.400 0.215 0.000 0.769 9 E CB 2.207 31.972 29.700 0.108 0.000 1.187 9 E HN 0.648 nan 8.360 nan 0.000 0.416 10 A N 1.472 124.521 122.820 0.381 0.000 2.449 10 A HA 0.628 4.947 4.320 -0.002 0.000 0.302 10 A C 0.024 177.772 177.584 0.274 0.000 1.048 10 A CA -0.701 51.503 52.037 0.279 0.000 0.708 10 A CB 1.154 20.243 19.000 0.148 0.000 1.274 10 A HN 0.578 nan 8.150 nan 0.000 0.410 11 T N -0.184 114.488 114.554 0.196 0.000 2.816 11 T HA 0.368 4.717 4.350 -0.002 0.000 0.282 11 T C 1.184 176.026 174.700 0.236 0.000 0.993 11 T CA -0.133 62.104 62.100 0.228 0.000 0.994 11 T CB 0.410 69.355 68.868 0.127 0.000 1.025 11 T HN 0.770 nan 8.240 nan 0.000 0.529 12 L N 1.633 123.013 121.223 0.261 0.000 2.012 12 L HA 0.111 4.450 4.340 -0.002 0.000 0.210 12 L C -0.803 176.071 176.870 0.006 0.000 1.073 12 L CA 1.833 56.722 54.840 0.082 0.000 0.748 12 L CB -1.597 40.516 42.059 0.090 0.000 0.891 12 L HN 0.562 nan 8.230 nan 0.000 0.431 13 P HA -0.220 nan 4.420 nan 0.000 0.216 13 P C 1.469 178.755 177.300 -0.024 0.000 1.150 13 P CA 1.387 64.486 63.100 -0.002 0.000 0.837 13 P CB -0.050 31.657 31.700 0.013 0.000 0.786 14 Q N -0.327 119.466 119.800 -0.012 0.000 2.123 14 Q HA -0.098 4.241 4.340 -0.002 0.000 0.199 14 Q C 1.922 177.856 176.000 -0.109 0.000 0.966 14 Q CA 1.161 56.936 55.803 -0.046 0.000 0.845 14 Q CB -0.395 28.331 28.738 -0.020 0.000 0.907 14 Q HN -0.004 nan 8.270 nan 0.000 0.439 15 V N 1.960 121.812 119.914 -0.103 0.000 2.287 15 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 15 V C 2.529 178.525 176.094 -0.163 0.000 1.053 15 V CA 2.281 64.481 62.300 -0.167 0.000 1.027 15 V CB -0.754 30.952 31.823 -0.196 0.000 0.646 15 V HN 0.448 nan 8.190 nan 0.000 0.447 16 K N 0.576 120.901 120.400 -0.125 0.000 2.044 16 K HA -0.243 4.076 4.320 -0.002 0.000 0.210 16 K C 2.143 178.676 176.600 -0.112 0.000 1.049 16 K CA 2.031 58.252 56.287 -0.110 0.000 0.927 16 K CB -0.404 32.051 32.500 -0.075 0.000 0.713 16 K HN 0.408 nan 8.250 nan 0.000 0.443 17 A N 1.452 124.214 122.820 -0.098 0.000 1.908 17 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 17 A C 2.229 179.742 177.584 -0.117 0.000 1.181 17 A CA 1.853 53.835 52.037 -0.091 0.000 0.627 17 A CB -0.443 18.515 19.000 -0.069 0.000 0.818 17 A HN 0.413 nan 8.150 nan 0.000 0.445 18 M N -0.783 118.726 119.600 -0.153 0.000 2.132 18 M HA -0.054 4.425 4.480 -0.002 0.000 0.263 18 M C 2.072 178.248 176.300 -0.207 0.000 1.065 18 M CA 1.195 56.387 55.300 -0.180 0.000 1.122 18 M CB -0.511 31.936 32.600 -0.254 0.000 1.365 18 M HN 0.357 nan 8.290 nan 0.000 0.411 19 L N -0.102 120.998 121.223 -0.205 0.000 2.127 19 L HA -0.231 4.109 4.340 -0.002 0.000 0.211 19 L C 2.288 179.003 176.870 -0.259 0.000 1.089 19 L CA 1.304 56.009 54.840 -0.225 0.000 0.757 19 L CB -0.615 41.326 42.059 -0.196 0.000 0.899 19 L HN 0.391 nan 8.230 nan 0.000 0.434 20 Q N -0.386 119.286 119.800 -0.212 0.000 2.488 20 Q HA -0.099 4.240 4.340 -0.002 0.000 0.211 20 Q C 1.532 177.425 176.000 -0.179 0.000 0.967 20 Q CA 0.505 56.184 55.803 -0.206 0.000 0.926 20 Q CB 0.200 28.857 28.738 -0.134 0.000 0.992 20 Q HN 0.268 nan 8.270 nan 0.000 0.506 21 K N 0.820 121.112 120.400 -0.180 0.000 2.426 21 K HA 0.015 4.334 4.320 -0.002 0.000 0.193 21 K C 0.166 176.654 176.600 -0.187 0.000 1.028 21 K CA 0.185 56.394 56.287 -0.130 0.000 1.047 21 K CB -0.022 32.434 32.500 -0.072 0.000 0.821 21 K HN 0.248 nan 8.250 nan 0.000 0.513 22 D N 1.917 122.168 120.400 -0.248 0.000 2.458 22 D HA -0.058 4.581 4.640 -0.002 0.000 0.243 22 D C 0.407 176.762 176.300 0.091 0.000 1.146 22 D CA 0.573 54.505 54.000 -0.114 0.000 0.877 22 D CB 1.057 41.818 40.800 -0.065 0.000 1.176 22 D HN 0.142 nan 8.370 nan 0.000 0.461 23 T N 0.740 115.417 114.554 0.204 0.000 3.188 23 T HA 0.299 4.648 4.350 -0.002 0.000 0.250 23 T C 0.889 175.602 174.700 0.022 0.000 1.077 23 T CA -0.542 61.658 62.100 0.167 0.000 0.967 23 T CB 0.318 69.304 68.868 0.197 0.000 1.006 23 T HN 0.297 nan 8.240 nan 0.000 0.552 24 G N 0.606 109.278 108.800 -0.214 0.000 2.504 24 G HA2 0.532 4.491 3.960 -0.002 0.000 0.288 24 G HA3 0.532 4.491 3.960 -0.002 0.000 0.288 24 G C -0.946 173.582 174.900 -0.619 0.000 1.182 24 G CA -0.949 43.646 45.100 -0.842 0.000 0.894 24 G HN 0.363 nan 8.290 nan 0.000 0.521 25 K N 0.188 120.256 120.400 -0.554 0.000 2.307 25 K HA 0.447 4.766 4.320 -0.002 0.000 0.263 25 K C -0.492 175.869 176.600 -0.398 0.000 0.973 25 K CA -0.478 55.562 56.287 -0.411 0.000 0.846 25 K CB 1.801 34.162 32.500 -0.232 0.000 1.100 25 K HN 0.217 nan 8.250 nan 0.000 0.438 26 V N 2.541 122.208 119.914 -0.411 0.000 2.530 26 V HA 0.189 4.308 4.120 -0.002 0.000 0.282 26 V C -0.048 175.969 176.094 -0.128 0.000 1.048 26 V CA -0.122 62.028 62.300 -0.249 0.000 0.997 26 V CB 1.368 33.075 31.823 -0.193 0.000 0.987 26 V HN 0.754 nan 8.190 nan 0.000 0.477 27 S N 3.993 119.645 115.700 -0.079 0.000 2.721 27 S HA 0.621 5.090 4.470 -0.002 0.000 0.264 27 S C 0.322 174.914 174.600 -0.012 0.000 1.161 27 S CA 0.426 58.601 58.200 -0.041 0.000 1.113 27 S CB 0.368 63.545 63.200 -0.039 0.000 1.079 27 S HN 1.745 nan 8.310 nan 0.000 0.479 28 G N 3.852 112.652 108.800 -0.000 0.000 2.583 28 G HA2 -0.314 3.646 3.960 -0.002 0.000 0.292 28 G HA3 -0.314 3.646 3.960 -0.002 0.000 0.292 28 G C 0.390 175.308 174.900 0.031 0.000 1.203 28 G CA 0.771 45.881 45.100 0.017 0.000 0.987 28 G HN 1.369 nan 8.290 nan 0.000 0.554 29 D N 0.160 120.585 120.400 0.042 0.000 2.561 29 D HA 0.554 5.193 4.640 -0.002 0.000 0.232 29 D C 0.689 177.030 176.300 0.068 0.000 1.198 29 D CA 1.335 55.372 54.000 0.062 0.000 0.826 29 D CB -0.107 nan 40.800 nan 0.000 0.992 29 D HN 0.688 nan 8.370 nan 0.000 0.490 30 T N -0.652 113.928 114.554 0.043 0.000 2.876 30 T HA 0.591 4.940 4.350 -0.002 0.000 0.289 30 T C -0.569 174.126 174.700 -0.007 0.000 1.014 30 T CA -0.471 61.655 62.100 0.042 0.000 0.986 30 T CB 2.195 71.081 68.868 0.030 0.000 1.021 30 T HN 0.112 nan 8.240 nan 0.000 0.458 31 V N 2.869 122.783 119.914 0.001 0.000 2.444 31 V HA 0.501 4.620 4.120 -0.002 0.000 0.294 31 V C -0.047 175.952 176.094 -0.157 0.000 1.022 31 V CA -0.736 61.480 62.300 -0.140 0.000 0.850 31 V CB 1.839 33.596 31.823 -0.110 0.000 0.992 31 V HN 0.988 nan 8.190 nan 0.000 0.426 32 T N 4.923 119.312 114.554 -0.276 0.000 2.794 32 T HA 0.670 5.019 4.350 -0.002 0.000 0.280 32 T C -0.960 173.545 174.700 -0.325 0.000 0.987 32 T CA -0.178 61.824 62.100 -0.164 0.000 0.993 32 T CB 0.691 69.506 68.868 -0.089 0.000 0.939 32 T HN 0.426 nan 8.240 nan 0.000 0.449 33 Y N 1.345 121.639 120.300 -0.010 0.000 2.446 33 Y HA 0.618 5.167 4.550 -0.002 0.000 0.338 33 Y C 0.752 176.645 175.900 -0.011 0.000 1.055 33 Y CA -0.859 57.236 58.100 -0.009 0.000 1.101 33 Y CB 1.830 40.290 38.460 -0.001 0.000 1.221 33 Y HN 0.711 nan 8.280 nan 0.000 0.460 34 S N 0.454 116.235 115.700 0.134 0.000 2.595 34 S HA 0.957 5.426 4.470 -0.002 0.000 0.281 34 S C -0.330 174.307 174.600 0.061 0.000 1.117 34 S CA -0.333 57.910 58.200 0.071 0.000 0.873 34 S CB 1.948 65.166 63.200 0.030 0.000 1.108 34 S HN 1.656 nan 8.310 nan 0.000 0.477 35 G N 1.243 110.063 108.800 0.034 0.000 2.462 35 G HA2 -0.026 3.934 3.960 -0.002 0.000 0.685 35 G HA3 -0.026 3.934 3.960 -0.002 0.000 0.685 35 G C -0.222 174.682 174.900 0.007 0.000 1.295 35 G CA -0.288 44.825 45.100 0.021 0.000 0.941 35 G HN 0.718 nan 8.290 nan 0.000 0.554 36 K N -0.743 119.656 120.400 -0.001 0.000 2.243 36 K HA 0.162 4.481 4.320 -0.002 0.000 0.201 36 K C 0.664 177.251 176.600 -0.023 0.000 1.051 36 K CA 1.387 57.667 56.287 -0.012 0.000 0.970 36 K CB 0.207 32.703 32.500 -0.008 0.000 0.755 36 K HN 0.455 nan 8.250 nan 0.000 0.465 37 T N 1.481 116.023 114.554 -0.019 0.000 2.879 37 T HA 0.356 4.705 4.350 -0.002 0.000 0.290 37 T C -0.816 173.876 174.700 -0.015 0.000 0.993 37 T CA -0.794 61.283 62.100 -0.038 0.000 0.975 37 T CB 1.993 70.837 68.868 -0.039 0.000 0.981 37 T HN -0.017 nan 8.240 nan 0.000 0.439 38 V N 0.568 120.461 119.914 -0.036 0.000 2.914 38 V HA 0.661 4.780 4.120 -0.002 0.000 0.314 38 V C -0.956 175.147 176.094 0.015 0.000 1.084 38 V CA -0.936 61.378 62.300 0.024 0.000 0.963 38 V CB 2.113 33.935 31.823 -0.002 0.000 1.025 38 V HN 1.034 nan 8.190 nan 0.000 0.432 39 H N 1.614 120.668 119.070 -0.027 0.000 2.708 39 H HA 0.718 5.272 4.556 -0.002 0.000 0.320 39 H C -1.468 173.838 175.328 -0.037 0.000 0.991 39 H CA -0.695 55.312 56.048 -0.068 0.000 1.243 39 H CB 1.906 31.651 29.762 -0.029 0.000 1.446 39 H HN 0.719 nan 8.280 nan 0.000 0.502 40 V N 6.438 126.314 119.914 -0.064 0.000 2.407 40 V HA 0.176 4.295 4.120 -0.002 0.000 0.278 40 V C -0.187 175.749 176.094 -0.264 0.000 1.037 40 V CA -0.607 61.583 62.300 -0.183 0.000 0.900 40 V CB 1.447 33.075 31.823 -0.325 0.000 0.983 40 V HN 0.484 nan 8.190 nan 0.000 0.459 41 V N 4.610 124.367 119.914 -0.262 0.000 2.376 41 V HA 0.780 4.899 4.120 -0.002 0.000 0.287 41 V C 0.241 176.215 176.094 -0.200 0.000 1.015 41 V CA -0.426 61.695 62.300 -0.299 0.000 0.834 41 V CB 1.384 32.981 31.823 -0.376 0.000 1.001 41 V HN 0.973 nan 8.190 nan 0.000 0.428 42 A N 4.047 126.747 122.820 -0.199 0.000 2.355 42 A HA 1.009 5.328 4.320 -0.002 0.000 0.324 42 A C -0.161 177.459 177.584 0.061 0.000 1.117 42 A CA -0.326 51.654 52.037 -0.096 0.000 0.785 42 A CB 1.735 20.570 19.000 -0.276 0.000 1.254 42 A HN 1.299 nan 8.150 nan 0.000 0.453 43 A N 0.695 123.581 122.820 0.111 0.000 2.401 43 A HA 0.798 5.117 4.320 -0.002 0.000 0.310 43 A C -0.010 177.725 177.584 0.251 0.000 1.075 43 A CA -0.037 52.044 52.037 0.073 0.000 0.746 43 A CB 1.275 20.220 19.000 -0.092 0.000 1.277 43 A HN 2.216 nan 8.150 nan 0.000 0.425 44 A N 1.254 124.208 122.820 0.224 0.000 2.302 44 A HA 0.535 4.855 4.320 -0.002 0.000 0.295 44 A C 0.392 177.923 177.584 -0.088 0.000 1.235 44 A CA 0.055 52.135 52.037 0.071 0.000 0.876 44 A CB -0.726 18.354 19.000 0.132 0.000 1.133 44 A HN 2.073 nan 8.150 nan 0.000 0.533 45 V N 3.466 123.276 119.914 -0.173 0.000 5.953 45 V HA -0.216 3.903 4.120 -0.002 0.000 0.213 45 V C 0.476 176.569 176.094 -0.002 0.000 0.673 45 V CA 0.552 62.805 62.300 -0.077 0.000 0.618 45 V CB -2.154 29.658 31.823 -0.018 0.000 0.533 45 V HN 0.744 nan 8.190 nan 0.000 0.447 46 L N 4.205 125.390 121.223 -0.065 0.000 2.525 46 L HA 0.190 4.529 4.340 -0.002 0.000 0.278 46 L C -1.395 175.579 176.870 0.174 0.000 1.218 46 L CA -1.184 53.645 54.840 -0.018 0.000 0.878 46 L CB 0.410 42.384 42.059 -0.141 0.000 1.127 46 L HN 0.293 nan 8.230 nan 0.000 0.492 47 P HA -0.011 nan 4.420 nan 0.000 0.262 47 P C 0.716 178.118 177.300 0.170 0.000 1.182 47 P CA 0.951 64.125 63.100 0.123 0.000 0.761 47 P CB 0.658 32.395 31.700 0.063 0.000 0.795 48 G N 1.536 110.405 108.800 0.114 0.000 2.232 48 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.226 48 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.226 48 G C -0.028 174.823 174.900 -0.082 0.000 0.996 48 G CA -0.562 44.538 45.100 0.000 0.000 0.626 48 G HN 0.417 nan 8.290 nan 0.000 0.509 49 F N 2.118 122.073 119.950 0.008 0.000 2.403 49 F HA 0.604 5.130 4.527 -0.002 0.000 0.326 49 F C -1.612 174.194 175.800 0.011 0.000 1.081 49 F CA -2.115 55.888 58.000 0.005 0.000 1.041 49 F CB 1.069 40.068 39.000 -0.002 0.000 1.234 49 F HN -0.157 nan 8.300 nan 0.000 0.503 50 P HA 0.022 nan 4.420 nan 0.000 0.271 50 P C -1.036 176.319 177.300 0.092 0.000 1.216 50 P CA -0.048 63.118 63.100 0.110 0.000 0.776 50 P CB 0.299 32.037 31.700 0.064 0.000 0.881 51 F N 4.844 124.753 119.950 -0.068 0.000 2.404 51 F HA 0.576 5.103 4.527 -0.001 0.000 0.339 51 F C -2.223 173.469 175.800 -0.179 0.000 1.105 51 F CA -2.362 55.542 58.000 -0.161 0.000 1.087 51 F CB 0.916 39.817 39.000 -0.165 0.000 1.143 51 F HN 0.217 nan 8.300 nan 0.000 0.491 52 P HA 0.499 nan 4.420 nan 0.000 0.301 52 P C -1.843 175.057 177.300 -0.666 0.000 1.337 52 P CA -0.485 61.843 63.100 -1.286 0.000 0.889 52 P CB 1.871 32.536 31.700 -1.724 0.000 1.050 53 S N 0.990 116.337 115.700 -0.588 0.000 2.588 53 S HA 0.729 5.198 4.470 -0.002 0.000 0.269 53 S C -1.239 173.106 174.600 -0.426 0.000 1.157 53 S CA -0.755 57.211 58.200 -0.391 0.000 0.824 53 S CB 0.693 63.800 63.200 -0.154 0.000 1.126 53 S HN 0.128 nan 8.310 nan 0.000 0.464 54 F N 0.790 120.737 119.950 -0.006 0.000 2.458 54 F HA 0.739 5.264 4.527 -0.002 0.000 0.330 54 F C 0.407 176.208 175.800 0.002 0.000 1.082 54 F CA -0.446 57.610 58.000 0.093 0.000 0.995 54 F CB 1.640 40.855 39.000 0.357 0.000 1.170 54 F HN 0.556 nan 8.300 nan 0.000 0.478 55 E N 1.066 121.322 120.200 0.094 0.000 2.199 55 E HA 0.698 5.047 4.350 -0.002 0.000 0.269 55 E C -1.331 175.247 176.600 -0.036 0.000 0.899 55 E CA -0.577 55.744 56.400 -0.133 0.000 0.772 55 E CB 2.149 31.511 29.700 -0.564 0.000 1.155 55 E HN 0.269 nan 8.360 nan 0.000 0.408 56 V N 3.080 122.991 119.914 -0.004 0.000 2.577 56 V HA 0.241 4.360 4.120 -0.002 0.000 0.303 56 V C -0.255 175.893 176.094 0.090 0.000 1.042 56 V CA -0.770 61.545 62.300 0.026 0.000 0.872 56 V CB 1.330 33.190 31.823 0.061 0.000 0.998 56 V HN 0.962 nan 8.190 nan 0.000 0.423 57 H N 2.738 121.773 119.070 -0.058 0.000 2.741 57 H HA -0.218 4.337 4.556 -0.001 0.000 0.305 57 H C 0.864 176.177 175.328 -0.026 0.000 1.169 57 H CA 1.113 57.131 56.048 -0.051 0.000 1.144 57 H CB -0.755 28.973 29.762 -0.057 0.000 1.397 57 H HN 1.021 nan 8.280 nan 0.000 0.409 58 D N -1.734 118.682 120.400 0.027 0.000 3.076 58 D HA -0.163 4.476 4.640 -0.002 0.000 0.218 58 D C -0.764 175.645 176.300 0.181 0.000 1.156 58 D CA 1.473 55.522 54.000 0.081 0.000 0.921 58 D CB -0.154 40.735 40.800 0.149 0.000 1.113 58 D HN 0.382 nan 8.370 nan 0.000 0.418 59 K N 0.407 120.864 120.400 0.096 0.000 2.328 59 K HA 0.403 4.722 4.320 -0.002 0.000 0.246 59 K C -0.029 176.628 176.600 0.095 0.000 0.955 59 K CA -0.727 55.654 56.287 0.157 0.000 0.817 59 K CB 1.621 34.199 32.500 0.129 0.000 1.208 59 K HN 0.048 nan 8.250 nan 0.000 0.432 60 K N 2.491 123.000 120.400 0.182 0.000 2.276 60 K HA 0.073 4.392 4.320 -0.002 0.000 0.285 60 K C -0.485 176.195 176.600 0.133 0.000 1.062 60 K CA -0.008 56.367 56.287 0.146 0.000 0.918 60 K CB 0.201 32.828 32.500 0.213 0.000 1.055 60 K HN 0.449 nan 8.250 nan 0.000 0.477 61 N N 2.642 121.450 118.700 0.179 0.000 2.707 61 N HA -0.142 4.597 4.740 -0.002 0.000 0.253 61 N C -2.544 173.103 175.510 0.229 0.000 0.998 61 N CA 0.640 53.828 53.050 0.230 0.000 0.751 61 N CB -1.125 37.370 38.487 0.012 0.000 0.920 61 N HN 0.570 nan 8.380 nan 0.000 0.539 62 P HA 0.097 nan 4.420 nan 0.000 0.274 62 P C -0.097 177.370 177.300 0.278 0.000 1.231 62 P CA 0.014 63.244 63.100 0.217 0.000 0.790 62 P CB 0.682 32.486 31.700 0.174 0.000 0.951 63 T N 2.974 117.647 114.554 0.200 0.000 2.814 63 T HA 0.269 4.618 4.350 -0.002 0.000 0.297 63 T C 0.358 175.188 174.700 0.216 0.000 0.956 63 T CA -0.105 62.117 62.100 0.204 0.000 1.123 63 T CB -0.267 68.684 68.868 0.138 0.000 0.902 63 T HN 0.172 nan 8.240 nan 0.000 0.528 64 L N 4.080 125.468 121.223 0.274 0.000 2.275 64 L HA 0.378 4.717 4.340 -0.002 0.000 0.288 64 L C 0.497 177.518 176.870 0.251 0.000 1.046 64 L CA -0.800 54.224 54.840 0.306 0.000 0.805 64 L CB 0.712 42.957 42.059 0.311 0.000 1.193 64 L HN 0.384 nan 8.230 nan 0.000 0.426 65 Q N 5.221 125.175 119.800 0.257 0.000 2.372 65 Q HA 0.572 4.911 4.340 -0.002 0.000 0.259 65 Q C -0.739 175.401 176.000 0.232 0.000 0.993 65 Q CA -0.165 55.749 55.803 0.185 0.000 0.854 65 Q CB 2.634 31.439 28.738 0.112 0.000 1.231 65 Q HN 0.583 nan 8.270 nan 0.000 0.462 66 I N 3.784 124.442 120.570 0.148 0.000 2.569 66 I HA 0.371 4.540 4.170 -0.002 0.000 0.296 66 I C -2.333 173.797 176.117 0.021 0.000 1.028 66 I CA -2.558 58.789 61.300 0.079 0.000 1.082 66 I CB 2.468 40.450 38.000 -0.031 0.000 1.264 66 I HN 0.219 nan 8.210 nan 0.000 0.429 67 P HA 0.145 nan 4.420 nan 0.000 0.276 67 P C -0.666 176.596 177.300 -0.064 0.000 1.230 67 P CA -0.289 62.801 63.100 -0.017 0.000 0.776 67 P CB 0.693 32.389 31.700 -0.008 0.000 0.888 68 A N 3.219 126.010 122.820 -0.048 0.000 2.498 68 A HA 0.440 4.759 4.320 -0.002 0.000 0.239 68 A C 1.580 179.121 177.584 -0.070 0.000 1.068 68 A CA 0.742 52.739 52.037 -0.066 0.000 0.766 68 A CB -1.260 17.723 19.000 -0.029 0.000 1.003 68 A HN 0.862 nan 8.150 nan 0.000 0.497 69 G N 0.452 109.196 108.800 -0.094 0.000 2.205 69 G HA2 0.108 4.067 3.960 -0.002 0.000 0.261 69 G HA3 0.108 4.067 3.960 -0.002 0.000 0.261 69 G C 0.664 175.524 174.900 -0.066 0.000 0.980 69 G CA 0.597 45.657 45.100 -0.067 0.000 0.632 69 G HN 2.216 nan 8.290 nan 0.000 0.533 70 A N 0.154 122.910 122.820 -0.107 0.000 2.407 70 A HA 0.631 4.950 4.320 -0.002 0.000 0.248 70 A C 0.710 178.204 177.584 -0.151 0.000 1.082 70 A CA 1.147 53.119 52.037 -0.108 0.000 0.785 70 A CB 0.355 19.285 19.000 -0.117 0.000 1.020 70 A HN 0.734 nan 8.150 nan 0.000 0.489 71 T N 1.993 116.476 114.554 -0.119 0.000 2.749 71 T HA 0.428 4.777 4.350 -0.002 0.000 0.295 71 T C -0.210 174.336 174.700 -0.257 0.000 0.936 71 T CA -0.078 61.889 62.100 -0.223 0.000 1.060 71 T CB 0.407 69.222 68.868 -0.088 0.000 0.904 71 T HN 0.395 nan 8.240 nan 0.000 0.500 72 V N 4.776 124.491 119.914 -0.331 0.000 2.328 72 V HA 0.272 4.391 4.120 -0.002 0.000 0.278 72 V C -0.182 175.785 176.094 -0.211 0.000 1.021 72 V CA -0.999 61.167 62.300 -0.223 0.000 0.838 72 V CB 1.246 32.988 31.823 -0.134 0.000 0.999 72 V HN 0.772 nan 8.190 nan 0.000 0.447 73 D N 4.054 124.327 120.400 -0.212 0.000 2.313 73 D HA 0.406 5.045 4.640 -0.002 0.000 0.239 73 D C -0.301 175.859 176.300 -0.232 0.000 1.142 73 D CA 0.054 53.901 54.000 -0.255 0.000 0.847 73 D CB 2.033 42.639 40.800 -0.323 0.000 1.082 73 D HN 0.266 nan 8.370 nan 0.000 0.480 74 V N 2.655 122.273 119.914 -0.494 0.000 2.459 74 V HA 0.380 4.499 4.120 -0.002 0.000 0.295 74 V C 0.445 176.264 176.094 -0.458 0.000 1.029 74 V CA -0.496 61.430 62.300 -0.624 0.000 0.874 74 V CB 1.972 33.015 31.823 -1.300 0.000 0.985 74 V HN 0.447 nan 8.190 nan 0.000 0.438 75 T N 5.858 120.295 114.554 -0.195 0.000 2.770 75 T HA 0.556 4.905 4.350 -0.002 0.000 0.283 75 T C -0.937 173.726 174.700 -0.062 0.000 0.988 75 T CA -0.139 61.938 62.100 -0.039 0.000 0.957 75 T CB 0.765 69.680 68.868 0.079 0.000 0.930 75 T HN 0.457 nan 8.240 nan 0.000 0.443 76 F N 4.860 124.752 119.950 -0.095 0.000 2.493 76 F HA 0.737 5.264 4.527 -0.001 0.000 0.329 76 F C -1.425 174.515 175.800 0.234 0.000 1.126 76 F CA -1.648 56.318 58.000 -0.056 0.000 0.937 76 F CB 0.692 39.653 39.000 -0.065 0.000 1.146 76 F HN 0.425 nan 8.300 nan 0.000 0.442 77 I N 5.692 125.958 120.570 -0.507 0.000 2.465 77 I HA 0.283 4.452 4.170 -0.002 0.000 0.291 77 I C -0.657 175.144 176.117 -0.526 0.000 1.014 77 I CA -0.700 60.405 61.300 -0.326 0.000 1.093 77 I CB 1.944 39.855 38.000 -0.147 0.000 1.267 77 I HN 0.627 nan 8.210 nan 0.000 0.431 78 N N 4.343 122.872 118.700 -0.285 0.000 2.485 78 N HA 0.178 4.917 4.740 -0.002 0.000 0.243 78 N C 0.290 175.883 175.510 0.138 0.000 0.987 78 N CA -0.251 52.762 53.050 -0.063 0.000 0.940 78 N CB 0.935 39.452 38.487 0.050 0.000 1.122 78 N HN 0.774 nan 8.380 nan 0.000 0.509 79 T N -0.405 114.184 114.554 0.058 0.000 3.145 79 T HA 0.110 4.459 4.350 -0.002 0.000 0.255 79 T C 0.240 175.056 174.700 0.194 0.000 1.039 79 T CA -0.436 61.639 62.100 -0.042 0.000 0.928 79 T CB -0.330 68.324 68.868 -0.355 0.000 1.029 79 T HN 0.310 nan 8.240 nan 0.000 0.554 80 N N 2.262 121.153 118.700 0.319 0.000 2.485 80 N HA 0.238 4.977 4.740 -0.002 0.000 0.243 80 N C -0.552 175.220 175.510 0.437 0.000 0.987 80 N CA -0.480 52.805 53.050 0.391 0.000 0.940 80 N CB 0.652 39.442 38.487 0.505 0.000 1.122 80 N HN 0.236 nan 8.380 nan 0.000 0.509 81 K N 1.766 122.381 120.400 0.358 0.000 2.524 81 K HA 0.158 4.477 4.320 -0.002 0.000 0.279 81 K C 0.939 177.684 176.600 0.242 0.000 0.993 81 K CA 0.964 57.401 56.287 0.250 0.000 1.030 81 K CB 0.315 32.923 32.500 0.180 0.000 0.891 81 K HN 0.832 nan 8.250 nan 0.000 0.488 82 G N 2.151 110.976 108.800 0.041 0.000 2.176 82 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.253 82 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.253 82 G C -0.312 174.231 174.900 -0.594 0.000 0.979 82 G CA -0.171 44.775 45.100 -0.257 0.000 0.641 82 G HN 0.481 nan 8.290 nan 0.000 0.530 83 F N -0.670 119.268 119.950 -0.020 0.000 2.603 83 F HA 0.669 5.195 4.527 -0.001 0.000 0.317 83 F C 0.768 176.469 175.800 -0.166 0.000 1.066 83 F CA -0.402 57.510 58.000 -0.147 0.000 0.941 83 F CB 2.103 40.906 39.000 -0.329 0.000 1.291 83 F HN 0.145 nan 8.300 nan 0.000 0.472 84 G N 0.579 109.370 108.800 -0.016 0.000 4.873 84 G HA2 0.187 4.147 3.960 -0.002 0.000 0.314 84 G HA3 0.187 4.147 3.960 -0.002 0.000 0.314 84 G C -0.470 174.567 174.900 0.228 0.000 1.426 84 G CA -0.345 44.777 45.100 0.036 0.000 1.136 84 G HN 0.552 nan 8.290 nan 0.000 0.589 85 H N 1.348 120.665 119.070 0.412 0.000 2.948 85 H HA 0.068 4.623 4.556 -0.002 0.000 0.351 85 H C 0.011 175.726 175.328 0.645 0.000 1.079 85 H CA 0.755 57.112 56.048 0.514 0.000 1.407 85 H CB 1.342 31.399 29.762 0.492 0.000 1.373 85 H HN 0.560 nan 8.280 nan 0.000 0.605 86 D N 0.527 121.328 120.400 0.669 0.000 2.449 86 D HA 0.338 4.977 4.640 -0.002 0.000 0.250 86 D C -1.004 175.421 176.300 0.208 0.000 1.050 86 D CA -0.929 53.326 54.000 0.425 0.000 1.024 86 D CB 1.161 41.989 40.800 0.047 0.000 1.218 86 D HN 0.398 nan 8.370 nan 0.000 0.566 87 F N 0.244 119.999 119.950 -0.325 0.000 2.716 87 F HA 0.309 4.835 4.527 -0.001 0.000 0.354 87 F C -1.726 173.852 175.800 -0.371 0.000 1.168 87 F CA -0.614 57.046 58.000 -0.566 0.000 1.045 87 F CB 1.209 39.413 39.000 -1.327 0.000 1.311 87 F HN 0.076 nan 8.300 nan 0.000 0.477 88 D N 7.046 127.165 120.400 -0.467 0.000 2.498 88 D HA 0.453 5.092 4.640 -0.002 0.000 0.247 88 D C -0.383 175.645 176.300 -0.454 0.000 1.070 88 D CA -0.144 53.620 54.000 -0.394 0.000 0.842 88 D CB 3.014 43.648 40.800 -0.276 0.000 1.361 88 D HN 0.396 nan 8.370 nan 0.000 0.484 89 I N 1.118 121.434 120.570 -0.423 0.000 2.359 89 I HA 0.304 4.473 4.170 -0.002 0.000 0.294 89 I C 0.571 176.563 176.117 -0.208 0.000 0.987 89 I CA -0.208 60.853 61.300 -0.397 0.000 1.225 89 I CB 1.922 39.488 38.000 -0.722 0.000 1.366 89 I HN 0.131 nan 8.210 nan 0.000 0.466 90 T N 3.810 118.354 114.554 -0.016 0.000 2.864 90 T HA 0.348 4.697 4.350 -0.002 0.000 0.299 90 T C 0.418 175.275 174.700 0.262 0.000 1.166 90 T CA -0.670 61.489 62.100 0.100 0.000 1.007 90 T CB 1.772 70.666 68.868 0.043 0.000 1.219 90 T HN 0.626 nan 8.240 nan 0.000 0.506 91 K N 0.596 121.124 120.400 0.213 0.000 2.418 91 K HA 0.197 4.516 4.320 -0.002 0.000 0.195 91 K C 0.367 177.070 176.600 0.172 0.000 1.035 91 K CA 0.408 56.781 56.287 0.144 0.000 1.003 91 K CB 0.205 32.734 32.500 0.048 0.000 0.793 91 K HN 0.284 nan 8.250 nan 0.000 0.494 92 K N 1.564 122.053 120.400 0.149 0.000 2.297 92 K HA 0.155 4.474 4.320 -0.002 0.000 0.286 92 K C 0.306 176.898 176.600 -0.013 0.000 1.053 92 K CA -0.381 55.948 56.287 0.070 0.000 0.940 92 K CB 1.451 33.992 32.500 0.069 0.000 1.019 92 K HN 0.067 nan 8.250 nan 0.000 0.475 93 G N 3.430 112.034 108.800 -0.328 0.000 2.511 93 G HA2 0.429 4.388 3.960 -0.002 0.000 0.316 93 G HA3 0.429 4.388 3.960 -0.002 0.000 0.316 93 G C -2.445 171.689 174.900 -1.276 0.000 1.210 93 G CA -1.231 43.252 45.100 -1.030 0.000 0.969 93 G HN 0.328 nan 8.290 nan 0.000 0.492 94 P HA 0.284 nan 4.420 nan 0.000 0.274 94 P C -2.182 174.614 177.300 -0.840 0.000 1.256 94 P CA -0.902 61.196 63.100 -1.670 0.000 0.795 94 P CB 0.136 30.895 31.700 -1.569 0.000 1.038 95 P HA 0.223 nan 4.420 nan 0.000 0.274 95 P C -1.071 175.811 177.300 -0.697 0.000 1.246 95 P CA 0.096 62.843 63.100 -0.588 0.000 0.795 95 P CB 0.369 31.926 31.700 -0.239 0.000 1.006 96 Y N -0.715 119.451 120.300 -0.223 0.000 2.446 96 Y HA 0.518 5.068 4.550 -0.000 0.000 0.338 96 Y C 0.978 176.837 175.900 -0.068 0.000 1.055 96 Y CA -1.042 56.962 58.100 -0.159 0.000 1.101 96 Y CB 1.658 40.020 38.460 -0.164 0.000 1.221 96 Y HN 0.459 nan 8.280 nan 0.000 0.460 97 A N 1.352 124.243 122.820 0.119 0.000 2.327 97 A HA 0.287 4.607 4.320 -0.002 0.000 0.255 97 A C 1.126 178.764 177.584 0.090 0.000 1.099 97 A CA -0.386 51.696 52.037 0.075 0.000 0.801 97 A CB 0.043 19.073 19.000 0.049 0.000 1.062 97 A HN 0.773 nan 8.150 nan 0.000 0.496 98 V N 0.241 120.197 119.914 0.070 0.000 2.324 98 V HA -0.212 3.907 4.120 -0.002 0.000 0.250 98 V C 1.280 177.409 176.094 0.059 0.000 1.060 98 V CA 1.728 64.070 62.300 0.070 0.000 1.042 98 V CB -0.663 31.195 31.823 0.060 0.000 0.650 98 V HN 0.687 nan 8.190 nan 0.000 0.450 99 M N 1.259 120.889 119.600 0.049 0.000 2.103 99 M HA 0.336 4.815 4.480 -0.002 0.000 0.350 99 M C -2.565 173.760 176.300 0.041 0.000 1.100 99 M CA -1.665 53.660 55.300 0.041 0.000 1.042 99 M CB 1.448 34.070 32.600 0.036 0.000 1.368 99 M HN 0.050 nan 8.290 nan 0.000 0.404 100 P HA 0.096 nan 4.420 nan 0.000 0.271 100 P C -0.536 176.781 177.300 0.027 0.000 1.216 100 P CA -0.307 62.814 63.100 0.034 0.000 0.771 100 P CB 0.618 32.245 31.700 -0.120 0.000 0.864 101 V N 5.438 125.394 119.914 0.071 0.000 2.356 101 V HA 0.124 4.243 4.120 -0.002 0.000 0.258 101 V C 1.373 177.500 176.094 0.055 0.000 1.065 101 V CA 0.284 62.611 62.300 0.045 0.000 0.935 101 V CB -0.359 31.484 31.823 0.034 0.000 1.061 101 V HN 0.554 nan 8.190 nan 0.000 0.484 102 I N -0.655 119.921 120.570 0.011 0.000 4.442 102 I HA 0.460 4.629 4.170 -0.002 0.000 0.331 102 I C 0.065 176.179 176.117 -0.005 0.000 1.364 102 I CA -0.294 61.007 61.300 0.001 0.000 1.207 102 I CB 0.696 38.652 38.000 -0.073 0.000 1.298 102 I HN 0.276 nan 8.210 nan 0.000 0.463 103 D N 5.593 125.990 120.400 -0.006 0.000 2.382 103 D HA 0.260 4.899 4.640 -0.002 0.000 0.245 103 D C -2.214 174.092 176.300 0.010 0.000 1.120 103 D CA -0.879 53.117 54.000 -0.007 0.000 0.890 103 D CB 0.890 41.685 40.800 -0.007 0.000 1.201 103 D HN 0.169 nan 8.370 nan 0.000 0.433 104 P HA 0.273 nan 4.420 nan 0.000 0.285 104 P C -0.100 177.202 177.300 0.002 0.000 1.259 104 P CA -0.383 62.722 63.100 0.009 0.000 0.794 104 P CB 0.770 32.485 31.700 0.025 0.000 0.940 105 I N 3.110 123.658 120.570 -0.036 0.000 2.452 105 I HA -0.025 4.144 4.170 -0.002 0.000 0.287 105 I C 1.904 177.977 176.117 -0.073 0.000 1.079 105 I CA -0.235 61.016 61.300 -0.081 0.000 1.387 105 I CB 1.155 39.075 38.000 -0.135 0.000 1.404 105 I HN 0.212 nan 8.210 nan 0.000 0.522 106 V N 3.793 123.665 119.914 -0.070 0.000 2.951 106 V HA 0.369 4.488 4.120 -0.002 0.000 0.255 106 V C 0.765 176.782 176.094 -0.129 0.000 1.088 106 V CA 0.939 63.228 62.300 -0.020 0.000 1.109 106 V CB -0.489 31.413 31.823 0.131 0.000 0.724 106 V HN 0.783 nan 8.190 nan 0.000 0.471 107 A N -1.847 120.774 122.820 -0.332 0.000 2.594 107 A HA 0.831 5.150 4.320 -0.002 0.000 0.296 107 A C -0.256 176.972 177.584 -0.594 0.000 1.056 107 A CA 0.072 51.857 52.037 -0.420 0.000 0.693 107 A CB 0.827 19.551 19.000 -0.460 0.000 1.278 107 A HN 1.766 nan 8.150 nan 0.000 0.408 108 G N -0.574 107.685 108.800 -0.902 0.000 2.343 108 G HA2 0.681 4.640 3.960 -0.002 0.000 0.289 108 G HA3 0.681 4.640 3.960 -0.002 0.000 0.289 108 G C -0.395 174.043 174.900 -0.769 0.000 1.295 108 G CA 0.776 45.316 45.100 -0.933 0.000 0.869 108 G HN 2.212 nan 8.290 nan 0.000 0.522 109 T N -1.899 112.411 114.554 -0.407 0.000 2.940 109 T HA 0.809 5.158 4.350 -0.002 0.000 0.288 109 T C 0.917 175.581 174.700 -0.059 0.000 1.045 109 T CA 0.544 62.545 62.100 -0.165 0.000 1.018 109 T CB 1.585 70.541 68.868 0.147 0.000 1.151 109 T HN 1.807 nan 8.240 nan 0.000 0.529 110 G N -0.032 108.823 108.800 0.092 0.000 2.535 110 G HA2 0.518 4.477 3.960 -0.002 0.000 0.282 110 G HA3 0.518 4.477 3.960 -0.002 0.000 0.282 110 G C -0.722 174.287 174.900 0.182 0.000 1.350 110 G CA -1.015 44.099 45.100 0.023 0.000 1.039 110 G HN 0.594 nan 8.290 nan 0.000 0.509 111 F N 0.747 120.860 119.950 0.271 0.000 2.529 111 F HA 0.279 4.805 4.527 -0.002 0.000 0.365 111 F C 1.529 177.316 175.800 -0.022 0.000 1.102 111 F CA -0.484 57.617 58.000 0.169 0.000 1.271 111 F CB 0.667 39.707 39.000 0.067 0.000 1.120 111 F HN 0.373 nan 8.300 nan 0.000 0.579 112 S N 3.273 118.939 115.700 -0.056 0.000 2.632 112 S HA 0.562 5.031 4.470 -0.002 0.000 0.267 112 S C -2.737 171.510 174.600 -0.588 0.000 1.276 112 S CA -1.547 56.060 58.200 -0.987 0.000 0.998 112 S CB 0.842 63.645 63.200 -0.663 0.000 0.953 112 S HN 0.263 nan 8.310 nan 0.000 0.547 113 P HA 0.209 nan 4.420 nan 0.000 0.268 113 P C -0.773 176.426 177.300 -0.168 0.000 1.205 113 P CA -0.445 62.461 63.100 -0.323 0.000 0.771 113 P CB 0.303 31.849 31.700 -0.257 0.000 0.858 114 V N 5.801 125.648 119.914 -0.111 0.000 2.614 114 V HA 0.129 4.248 4.120 -0.002 0.000 0.291 114 V C -1.802 174.256 176.094 -0.060 0.000 1.049 114 V CA -1.325 60.940 62.300 -0.059 0.000 1.038 114 V CB 0.062 31.833 31.823 -0.086 0.000 0.980 114 V HN 0.585 nan 8.190 nan 0.000 0.481 115 P HA 0.180 nan 4.420 nan 0.000 0.265 115 P C -0.757 176.438 177.300 -0.174 0.000 1.187 115 P CA 0.065 63.083 63.100 -0.137 0.000 0.766 115 P CB 0.301 31.975 31.700 -0.043 0.000 0.820 116 K N 1.676 121.925 120.400 -0.252 0.000 2.557 116 K HA 0.270 4.589 4.320 -0.002 0.000 0.257 116 K C -0.998 175.483 176.600 -0.199 0.000 0.933 116 K CA -0.564 55.617 56.287 -0.176 0.000 0.820 116 K CB 1.112 33.540 32.500 -0.120 0.000 1.330 116 K HN 0.292 nan 8.250 nan 0.000 0.432 117 D N 2.732 123.045 120.400 -0.146 0.000 3.012 117 D HA -0.182 4.457 4.640 -0.002 0.000 0.222 117 D C 0.669 176.882 176.300 -0.146 0.000 1.167 117 D CA 2.063 55.994 54.000 -0.115 0.000 0.854 117 D CB -1.335 39.413 40.800 -0.087 0.000 1.107 117 D HN 1.217 nan 8.370 nan 0.000 0.421 118 G N -0.492 108.165 108.800 -0.239 0.000 2.153 118 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.252 118 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.252 118 G C 0.141 174.794 174.900 -0.412 0.000 0.994 118 G CA 0.736 45.679 45.100 -0.261 0.000 0.698 118 G HN 0.445 nan 8.290 nan 0.000 0.521 119 K N -0.428 119.655 120.400 -0.529 0.000 2.244 119 K HA 0.640 4.959 4.320 -0.002 0.000 0.260 119 K C -0.875 175.380 176.600 -0.574 0.000 0.951 119 K CA -0.591 55.479 56.287 -0.363 0.000 0.826 119 K CB 1.190 33.610 32.500 -0.133 0.000 1.108 119 K HN 0.077 nan 8.250 nan 0.000 0.433 120 F N 0.140 120.134 119.950 0.074 0.000 2.495 120 F HA 0.344 4.870 4.527 -0.002 0.000 0.327 120 F C 1.052 176.935 175.800 0.139 0.000 1.103 120 F CA -0.860 57.186 58.000 0.077 0.000 0.949 120 F CB 1.736 40.773 39.000 0.061 0.000 1.142 120 F HN 0.529 nan 8.300 nan 0.000 0.457 121 G N 1.881 110.823 108.800 0.237 0.000 2.432 121 G HA2 0.412 4.371 3.960 -0.002 0.000 0.257 121 G HA3 0.412 4.371 3.960 -0.002 0.000 0.257 121 G C -1.626 173.524 174.900 0.418 0.000 1.238 121 G CA -0.166 45.073 45.100 0.232 0.000 0.838 121 G HN 0.700 nan 8.290 nan 0.000 0.547 122 Y N -1.169 119.376 120.300 0.408 0.000 2.625 122 Y HA 0.832 5.380 4.550 -0.002 0.000 0.338 122 Y C -0.481 175.624 175.900 0.342 0.000 1.123 122 Y CA -1.332 56.985 58.100 0.363 0.000 1.046 122 Y CB 1.659 40.200 38.460 0.136 0.000 1.299 122 Y HN 0.701 nan 8.280 nan 0.000 0.464 123 T N 1.112 115.778 114.554 0.187 0.000 2.853 123 T HA 0.530 4.879 4.350 -0.002 0.000 0.311 123 T C -1.993 172.733 174.700 0.044 0.000 1.307 123 T CA -0.882 61.127 62.100 -0.151 0.000 1.019 123 T CB 1.398 69.805 68.868 -0.768 0.000 1.264 123 T HN 0.830 nan 8.240 nan 0.000 0.497 124 N N 1.125 119.822 118.700 -0.005 0.000 2.269 124 N HA 0.798 5.538 4.740 -0.002 0.000 0.304 124 N C -1.215 174.325 175.510 0.051 0.000 1.072 124 N CA -0.658 52.392 53.050 -0.000 0.000 0.802 124 N CB 1.507 39.992 38.487 -0.002 0.000 1.348 124 N HN 0.575 nan 8.380 nan 0.000 0.484 125 F N -1.879 118.024 119.950 -0.078 0.000 2.643 125 F HA 0.751 5.277 4.527 -0.002 0.000 0.314 125 F C -0.874 174.895 175.800 -0.051 0.000 1.096 125 F CA -0.853 57.102 58.000 -0.074 0.000 0.953 125 F CB 1.231 40.178 39.000 -0.088 0.000 1.345 125 F HN 0.124 nan 8.300 nan 0.000 0.468 126 T N 1.208 115.871 114.554 0.180 0.000 2.856 126 T HA 0.400 4.749 4.350 -0.002 0.000 0.283 126 T C -2.166 172.659 174.700 0.208 0.000 1.008 126 T CA -0.217 61.904 62.100 0.034 0.000 0.997 126 T CB 1.350 70.207 68.868 -0.019 0.000 0.992 126 T HN 0.707 nan 8.240 nan 0.000 0.454 127 W N 2.528 123.702 121.300 -0.210 0.000 2.883 127 W HA 0.523 5.181 4.660 -0.002 0.000 0.335 127 W C -1.413 174.871 176.519 -0.393 0.000 1.083 127 W CA -1.166 56.088 57.345 -0.152 0.000 1.233 127 W CB 0.906 30.341 29.460 -0.042 0.000 1.412 127 W HN 0.734 nan 8.180 nan 0.000 0.490 128 H N 5.471 124.419 119.070 -0.203 0.000 2.418 128 H HA 0.333 4.888 4.556 -0.002 0.000 0.238 128 H C -2.010 172.983 175.328 -0.558 0.000 1.403 128 H CA -1.376 54.461 56.048 -0.352 0.000 1.419 128 H CB 0.420 30.105 29.762 -0.128 0.000 1.463 128 H HN 0.037 nan 8.280 nan 0.000 0.515 129 P HA 0.113 nan 4.420 nan 0.000 0.281 129 P C 0.311 177.410 177.300 -0.336 0.000 1.249 129 P CA -0.418 62.170 63.100 -0.853 0.000 0.810 129 P CB 1.836 32.541 31.700 -1.657 0.000 1.008 130 T N -0.199 114.305 114.554 -0.083 0.000 2.936 130 T HA 0.581 4.930 4.350 -0.002 0.000 0.282 130 T C -0.086 174.671 174.700 0.096 0.000 1.003 130 T CA -0.610 61.496 62.100 0.010 0.000 1.005 130 T CB 0.326 69.229 68.868 0.059 0.000 1.097 130 T HN 0.506 nan 8.240 nan 0.000 0.532 131 A N 1.063 123.919 122.820 0.061 0.000 2.565 131 A HA 0.566 4.885 4.320 -0.002 0.000 0.237 131 A C 0.909 178.548 177.584 0.092 0.000 1.053 131 A CA 0.598 52.679 52.037 0.073 0.000 0.755 131 A CB -1.105 17.914 19.000 0.031 0.000 0.980 131 A HN 1.594 nan 8.150 nan 0.000 0.506 132 G N 0.383 109.234 108.800 0.086 0.000 2.320 132 G HA2 0.467 4.426 3.960 -0.002 0.000 0.297 132 G HA3 0.467 4.426 3.960 -0.002 0.000 0.297 132 G C -0.798 174.013 174.900 -0.148 0.000 1.344 132 G CA -0.219 44.823 45.100 -0.096 0.000 0.851 132 G HN 0.897 nan 8.290 nan 0.000 0.567 133 T N 0.788 115.150 114.554 -0.320 0.000 2.795 133 T HA 0.713 5.062 4.350 -0.002 0.000 0.282 133 T C -1.027 173.353 174.700 -0.533 0.000 0.980 133 T CA 0.151 62.087 62.100 -0.273 0.000 1.012 133 T CB 0.791 69.547 68.868 -0.186 0.000 0.936 133 T HN 0.396 nan 8.240 nan 0.000 0.457 134 Y N 0.658 120.864 120.300 -0.157 0.000 2.665 134 Y HA 0.681 5.231 4.550 -0.000 0.000 0.336 134 Y C -0.888 174.719 175.900 -0.488 0.000 1.085 134 Y CA -1.367 56.663 58.100 -0.118 0.000 1.096 134 Y CB 1.488 40.008 38.460 0.100 0.000 1.301 134 Y HN 0.544 nan 8.280 nan 0.000 0.493 135 Y N -0.317 120.095 120.300 0.186 0.000 2.492 135 Y HA 0.433 4.982 4.550 -0.002 0.000 0.346 135 Y C -1.184 174.666 175.900 -0.082 0.000 0.997 135 Y CA -1.610 56.515 58.100 0.042 0.000 1.025 135 Y CB 1.592 40.082 38.460 0.049 0.000 1.263 135 Y HN 0.457 nan 8.280 nan 0.000 0.454 136 Y N 0.130 120.372 120.300 -0.097 0.000 2.330 136 Y HA 0.871 5.421 4.550 -0.001 0.000 0.336 136 Y C -1.203 174.473 175.900 -0.373 0.000 1.036 136 Y CA -1.548 56.198 58.100 -0.589 0.000 1.125 136 Y CB 0.799 38.557 38.460 -1.169 0.000 1.194 136 Y HN 0.293 nan 8.280 nan 0.000 0.469 137 V N 3.169 122.896 119.914 -0.312 0.000 2.971 137 V HA 0.354 4.473 4.120 -0.002 0.000 0.309 137 V C -0.768 175.369 176.094 0.073 0.000 1.130 137 V CA -1.159 61.099 62.300 -0.070 0.000 0.964 137 V CB 1.901 33.516 31.823 -0.347 0.000 1.029 137 V HN 1.119 nan 8.190 nan 0.000 0.427 138 C N 2.323 121.780 119.300 0.261 0.000 2.350 138 C HA 0.429 4.888 4.460 -0.002 0.000 0.348 138 C C 1.257 176.316 174.990 0.115 0.000 1.260 138 C CA -0.102 59.071 59.018 0.259 0.000 1.966 138 C CB 0.948 28.867 27.740 0.298 0.000 2.380 138 C HN 1.023 nan 8.230 nan 0.000 0.535 139 Q N 3.263 123.147 119.800 0.140 0.000 2.319 139 Q HA 0.249 4.588 4.340 -0.002 0.000 0.202 139 Q C 0.052 176.171 176.000 0.198 0.000 0.896 139 Q CA 0.130 56.008 55.803 0.124 0.000 0.942 139 Q CB 0.257 29.047 28.738 0.086 0.000 1.083 139 Q HN 0.752 nan 8.270 nan 0.000 0.510 140 I N 3.558 124.225 120.570 0.162 0.000 2.668 140 I HA -0.007 4.162 4.170 -0.002 0.000 0.285 140 I C -2.081 173.913 176.117 -0.205 0.000 1.168 140 I CA -1.738 59.481 61.300 -0.135 0.000 1.424 140 I CB 0.268 37.972 38.000 -0.494 0.000 1.377 140 I HN -0.187 nan 8.210 nan 0.000 0.560 141 P HA -0.040 nan 4.420 nan 0.000 0.258 141 P C 0.803 178.118 177.300 0.025 0.000 1.172 141 P CA 0.922 64.009 63.100 -0.021 0.000 0.762 141 P CB 0.456 32.151 31.700 -0.008 0.000 0.764 142 G N 2.228 111.083 108.800 0.092 0.000 2.258 142 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.233 142 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.233 142 G C 1.111 176.161 174.900 0.250 0.000 1.006 142 G CA 0.227 45.429 45.100 0.170 0.000 0.620 142 G HN 0.633 nan 8.290 nan 0.000 0.511 143 H N 0.409 119.510 119.070 0.052 0.000 2.326 143 H HA 0.173 4.728 4.556 -0.002 0.000 0.301 143 H C 3.099 178.429 175.328 0.003 0.000 1.081 143 H CA 1.207 57.238 56.048 -0.029 0.000 1.334 143 H CB 0.042 29.776 29.762 -0.046 0.000 1.385 143 H HN 0.549 nan 8.280 nan 0.000 0.504 144 A N 1.364 124.298 122.820 0.190 0.000 1.933 144 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 144 A C 2.553 180.343 177.584 0.345 0.000 1.175 144 A CA 1.347 53.517 52.037 0.222 0.000 0.628 144 A CB -0.808 18.152 19.000 -0.066 0.000 0.814 144 A HN 0.467 nan 8.150 nan 0.000 0.444 145 A N -0.413 122.548 122.820 0.236 0.000 2.019 145 A HA -0.050 4.269 4.320 -0.002 0.000 0.219 145 A C 2.040 179.734 177.584 0.184 0.000 1.164 145 A CA 2.126 54.286 52.037 0.204 0.000 0.644 145 A CB -0.952 18.134 19.000 0.144 0.000 0.805 145 A HN 0.809 nan 8.150 nan 0.000 0.449 146 T N -5.165 109.479 114.554 0.150 0.000 3.176 146 T HA 0.479 4.828 4.350 -0.002 0.000 0.263 146 T C 0.996 175.708 174.700 0.021 0.000 1.021 146 T CA 0.849 62.998 62.100 0.082 0.000 0.905 146 T CB 0.295 69.197 68.868 0.056 0.000 1.057 146 T HN 1.563 nan 8.240 nan 0.000 0.558 147 G N 1.675 110.530 108.800 0.092 0.000 2.175 147 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.182 147 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.182 147 G C 0.036 174.739 174.900 -0.329 0.000 1.003 147 G CA -0.125 44.898 45.100 -0.129 0.000 0.666 147 G HN 0.578 nan 8.290 nan 0.000 0.506 148 M N 1.371 120.903 119.600 -0.113 0.000 3.213 148 M HA 0.613 5.092 4.480 -0.002 0.000 0.275 148 M C -0.198 176.195 176.300 0.156 0.000 1.424 148 M CA -0.429 54.760 55.300 -0.186 0.000 1.561 148 M CB -0.681 31.727 32.600 -0.321 0.000 1.109 148 M HN 0.481 nan 8.290 nan 0.000 0.552 149 F N -0.427 119.587 119.950 0.107 0.000 2.719 149 F HA 0.915 5.441 4.527 -0.001 0.000 0.309 149 F C -0.756 174.929 175.800 -0.192 0.000 1.138 149 F CA -0.885 57.125 58.000 0.017 0.000 0.943 149 F CB 0.441 39.464 39.000 0.038 0.000 1.304 149 F HN 0.154 nan 8.300 nan 0.000 0.445 150 G N 0.814 109.250 108.800 -0.607 0.000 2.708 150 G HA2 0.569 4.528 3.960 -0.002 0.000 0.289 150 G HA3 0.569 4.528 3.960 -0.002 0.000 0.289 150 G C -2.458 172.226 174.900 -0.360 0.000 1.416 150 G CA -1.262 43.443 45.100 -0.659 0.000 0.829 150 G HN 0.888 nan 8.290 nan 0.000 0.480 151 K N -0.467 119.943 120.400 0.016 0.000 2.156 151 K HA 0.754 5.073 4.320 -0.002 0.000 0.250 151 K C -0.978 175.683 176.600 0.102 0.000 0.955 151 K CA -0.726 55.539 56.287 -0.036 0.000 0.855 151 K CB 1.401 33.915 32.500 0.024 0.000 1.101 151 K HN 0.342 nan 8.250 nan 0.000 0.434 152 I N 3.403 123.984 120.570 0.018 0.000 2.499 152 I HA 0.253 4.422 4.170 -0.002 0.000 0.288 152 I C -1.138 175.071 176.117 0.153 0.000 1.048 152 I CA -1.168 60.249 61.300 0.194 0.000 1.062 152 I CB 2.175 40.374 38.000 0.332 0.000 1.238 152 I HN 0.259 nan 8.210 nan 0.000 0.426 153 V N 7.032 127.037 119.914 0.151 0.000 2.357 153 V HA 0.386 4.505 4.120 -0.002 0.000 0.284 153 V C -0.147 176.032 176.094 0.142 0.000 1.018 153 V CA -0.673 61.698 62.300 0.119 0.000 0.841 153 V CB 1.890 33.755 31.823 0.071 0.000 0.991 153 V HN 0.391 nan 8.190 nan 0.000 0.437 154 V N 6.691 126.705 119.914 0.166 0.000 2.370 154 V HA 0.678 4.797 4.120 -0.002 0.000 0.283 154 V C 0.032 176.167 176.094 0.068 0.000 1.023 154 V CA -0.475 61.888 62.300 0.105 0.000 0.857 154 V CB 1.257 33.145 31.823 0.107 0.000 0.985 154 V HN 1.054 nan 8.190 nan 0.000 0.443 155 K N 0.000 120.421 120.400 0.036 0.000 2.780 155 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 155 K CA 0.000 56.301 56.287 0.024 0.000 0.838 155 K CB 0.000 32.516 32.500 0.027 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543