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 1wro_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA EESTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 0.000 174.794 174.700 0.157 0.000 1.109 2 T CA 0.000 62.192 62.100 0.153 0.000 1.349 2 T CB 0.000 68.920 68.868 0.087 0.000 0.612 3 L N 3.193 124.413 121.223 -0.004 0.000 2.462 3 L HA 0.259 4.598 4.340 -0.001 0.000 0.272 3 L C 0.802 177.637 176.870 -0.057 0.000 1.166 3 L CA -0.364 54.358 54.840 -0.197 0.000 0.880 3 L CB 0.102 42.011 42.059 -0.251 0.000 1.142 3 L HN 0.671 nan 8.230 nan 0.000 0.473 4 H N 3.013 122.013 119.070 -0.117 0.000 2.899 4 H HA 0.100 4.655 4.556 -0.002 0.000 0.303 4 H C 1.051 176.358 175.328 -0.035 0.000 1.042 4 H CA 0.628 56.651 56.048 -0.042 0.000 1.479 4 H CB 1.153 30.906 29.762 -0.016 0.000 1.493 4 H HN 0.650 nan 8.280 nan 0.000 0.534 5 K N 3.594 123.820 120.400 -0.289 0.000 2.286 5 K HA -0.200 4.119 4.320 -0.001 0.000 0.203 5 K C 1.699 178.254 176.600 -0.075 0.000 1.045 5 K CA 2.179 58.362 56.287 -0.174 0.000 0.935 5 K CB -0.305 32.078 32.500 -0.195 0.000 0.737 5 K HN 0.793 nan 8.250 nan 0.000 0.460 6 E N -1.176 119.023 120.200 -0.003 0.000 2.452 6 E HA 0.146 4.496 4.350 -0.001 0.000 0.197 6 E C 0.751 177.523 176.600 0.286 0.000 1.022 6 E CA 0.102 56.606 56.400 0.174 0.000 0.890 6 E CB 0.586 30.440 29.700 0.256 0.000 0.918 6 E HN 0.567 nan 8.360 nan 0.000 0.496 7 R N 0.253 120.954 120.500 0.334 0.000 2.748 7 R HA 0.306 4.645 4.340 -0.001 0.000 0.395 7 R C -0.375 176.102 176.300 0.296 0.000 1.128 7 R CA -0.266 56.098 56.100 0.439 0.000 1.042 7 R CB 0.631 31.147 30.300 0.359 0.000 1.392 7 R HN -0.214 nan 8.270 nan 0.000 0.582 8 R N 1.396 121.949 120.500 0.089 0.000 2.609 8 R HA 0.093 4.432 4.340 -0.001 0.000 0.271 8 R C 1.365 177.589 176.300 -0.126 0.000 1.403 8 R CA -0.058 56.017 56.100 -0.041 0.000 1.138 8 R CB 0.047 30.306 30.300 -0.068 0.000 1.142 8 R HN 0.337 nan 8.270 nan 0.000 0.559 9 I N 1.753 122.243 120.570 -0.133 0.000 2.236 9 I HA -0.309 3.861 4.170 -0.001 0.000 0.249 9 I C 1.860 177.841 176.117 -0.226 0.000 1.102 9 I CA 1.926 63.029 61.300 -0.329 0.000 1.365 9 I CB -0.003 37.969 38.000 -0.046 0.000 1.051 9 I HN 0.715 nan 8.210 nan 0.000 0.420 10 G N 0.243 108.970 108.800 -0.121 0.000 2.464 10 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.214 10 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.214 10 G C 1.679 176.523 174.900 -0.093 0.000 1.218 10 G CA 0.830 45.883 45.100 -0.077 0.000 0.794 10 G HN 0.400 nan 8.290 nan 0.000 0.542 11 R N 0.105 120.546 120.500 -0.098 0.000 2.119 11 R HA -0.052 4.287 4.340 -0.001 0.000 0.246 11 R C 2.563 178.795 176.300 -0.113 0.000 1.146 11 R CA 1.432 57.477 56.100 -0.092 0.000 0.962 11 R CB -0.404 29.845 30.300 -0.084 0.000 0.863 11 R HN 0.418 nan 8.270 nan 0.000 0.442 12 L N 0.481 121.601 121.223 -0.172 0.000 2.056 12 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 12 L C 2.747 179.502 176.870 -0.192 0.000 1.078 12 L CA 1.561 56.271 54.840 -0.217 0.000 0.749 12 L CB -0.590 41.237 42.059 -0.387 0.000 0.901 12 L HN 0.380 nan 8.230 nan 0.000 0.433 13 S N -0.656 114.930 115.700 -0.191 0.000 2.399 13 S HA -0.121 4.348 4.470 -0.001 0.000 0.231 13 S C 1.874 176.448 174.600 -0.044 0.000 1.022 13 S CA 1.137 59.269 58.200 -0.113 0.000 0.983 13 S CB -0.691 62.461 63.200 -0.079 0.000 0.803 13 S HN 0.177 nan 8.310 nan 0.000 0.480 14 V N 1.738 121.632 119.914 -0.033 0.000 2.453 14 V HA 0.015 4.135 4.120 -0.001 0.000 0.247 14 V C 2.515 178.600 176.094 -0.016 0.000 1.048 14 V CA 1.341 63.648 62.300 0.012 0.000 1.049 14 V CB -0.748 31.084 31.823 0.015 0.000 0.672 14 V HN 0.445 nan 8.190 nan 0.000 0.457 15 L N -0.754 120.440 121.223 -0.049 0.000 2.056 15 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 15 L C 2.448 179.288 176.870 -0.050 0.000 1.078 15 L CA 1.224 56.032 54.840 -0.054 0.000 0.749 15 L CB -0.528 41.494 42.059 -0.062 0.000 0.901 15 L HN 0.339 nan 8.230 nan 0.000 0.433 16 L N -0.142 121.048 121.223 -0.055 0.000 1.989 16 L HA -0.243 4.097 4.340 -0.001 0.000 0.211 16 L C 2.348 179.198 176.870 -0.032 0.000 1.071 16 L CA 1.719 56.531 54.840 -0.047 0.000 0.749 16 L CB -0.575 41.450 42.059 -0.056 0.000 0.890 16 L HN 0.087 nan 8.230 nan 0.000 0.431 17 L N -0.896 120.316 121.223 -0.018 0.000 2.127 17 L HA -0.162 4.178 4.340 -0.001 0.000 0.211 17 L C 2.060 178.917 176.870 -0.021 0.000 1.089 17 L CA 1.750 56.593 54.840 0.005 0.000 0.757 17 L CB -0.425 41.666 42.059 0.054 0.000 0.899 17 L HN 0.320 nan 8.230 nan 0.000 0.434 18 L N -1.093 120.093 121.223 -0.062 0.000 2.607 18 L HA 0.123 4.462 4.340 -0.001 0.000 0.228 18 L C 0.054 176.877 176.870 -0.078 0.000 1.123 18 L CA -0.179 54.585 54.840 -0.127 0.000 0.890 18 L CB -0.216 41.754 42.059 -0.149 0.000 1.103 18 L HN 0.170 nan 8.230 nan 0.000 0.468 19 N N 0.689 119.360 118.700 -0.048 0.000 2.469 19 N HA 0.130 4.869 4.740 -0.001 0.000 0.253 19 N C 0.367 175.862 175.510 -0.024 0.000 0.970 19 N CA -0.056 52.973 53.050 -0.035 0.000 0.940 19 N CB 1.581 40.048 38.487 -0.032 0.000 1.128 19 N HN 0.182 nan 8.380 nan 0.000 0.503 20 E N 1.175 121.364 120.200 -0.018 0.000 2.170 20 E HA 0.003 4.352 4.350 -0.001 0.000 0.191 20 E C 1.611 178.204 176.600 -0.011 0.000 0.981 20 E CA 0.494 56.888 56.400 -0.011 0.000 0.830 20 E CB 0.202 29.901 29.700 -0.002 0.000 0.775 20 E HN 0.595 nan 8.360 nan 0.000 0.470 21 A N 1.967 124.780 122.820 -0.011 0.000 1.837 21 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 21 A C 1.656 179.234 177.584 -0.010 0.000 1.210 21 A CA 1.905 53.936 52.037 -0.009 0.000 0.632 21 A CB -1.206 17.789 19.000 -0.009 0.000 0.843 21 A HN 0.341 nan 8.150 nan 0.000 0.448 22 E N -2.006 118.188 120.200 -0.011 0.000 2.374 22 E HA 0.472 4.821 4.350 -0.001 0.000 0.260 22 E C 0.405 176.998 176.600 -0.012 0.000 1.101 22 E CA 0.839 57.234 56.400 -0.009 0.000 0.907 22 E CB 0.075 29.770 29.700 -0.008 0.000 1.014 22 E HN 1.038 nan 8.360 nan 0.000 0.427 23 E N -1.003 119.190 120.200 -0.011 0.000 3.566 23 E HA 0.393 4.743 4.350 -0.001 0.000 0.241 23 E C 2.051 178.645 176.600 -0.009 0.000 1.208 23 E CA 1.194 57.585 56.400 -0.015 0.000 1.773 23 E CB -0.618 29.072 29.700 -0.017 0.000 1.818 23 E HN 1.110 nan 8.360 nan 0.000 0.865 24 S N 0.290 115.988 115.700 -0.004 0.000 2.517 24 S HA 0.197 4.667 4.470 -0.001 0.000 0.214 24 S C 2.156 176.760 174.600 0.007 0.000 0.991 24 S CA 1.691 59.892 58.200 0.002 0.000 0.906 24 S CB -0.205 62.996 63.200 0.003 0.000 0.789 24 S HN 0.294 nan 8.310 nan 0.000 0.513 25 T N 1.665 116.222 114.554 0.004 0.000 2.896 25 T HA -0.057 4.292 4.350 -0.001 0.000 0.263 25 T C 1.952 176.658 174.700 0.010 0.000 1.050 25 T CA 1.181 63.285 62.100 0.007 0.000 1.140 25 T CB -0.080 68.790 68.868 0.004 0.000 0.877 25 T HN 0.596 nan 8.240 nan 0.000 0.457 26 Q N 0.329 120.132 119.800 0.005 0.000 2.123 26 Q HA 0.033 4.372 4.340 -0.001 0.000 0.196 26 Q C 2.560 178.567 176.000 0.013 0.000 0.958 26 Q CA 0.782 56.587 55.803 0.003 0.000 0.841 26 Q CB -0.230 28.502 28.738 -0.011 0.000 0.915 26 Q HN 0.313 nan 8.270 nan 0.000 0.455 27 V N 1.611 121.533 119.914 0.013 0.000 2.343 27 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 27 V C 1.953 178.076 176.094 0.047 0.000 1.051 27 V CA 1.929 64.245 62.300 0.027 0.000 1.036 27 V CB -0.533 31.303 31.823 0.022 0.000 0.654 27 V HN 0.342 nan 8.190 nan 0.000 0.451 28 E N -0.018 120.206 120.200 0.039 0.000 2.051 28 E HA -0.232 4.118 4.350 -0.001 0.000 0.192 28 E C 2.290 178.925 176.600 0.059 0.000 0.991 28 E CA 1.477 57.904 56.400 0.045 0.000 0.799 28 E CB -0.164 29.555 29.700 0.032 0.000 0.748 28 E HN 0.693 nan 8.360 nan 0.000 0.449 29 E N 0.765 120.998 120.200 0.054 0.000 2.058 29 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 29 E C 2.281 178.948 176.600 0.111 0.000 0.997 29 E CA 0.954 57.395 56.400 0.067 0.000 0.801 29 E CB -0.182 29.549 29.700 0.052 0.000 0.746 29 E HN 0.218 nan 8.360 nan 0.000 0.450 30 L N 0.984 122.280 121.223 0.122 0.000 2.042 30 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 30 L C 2.319 179.361 176.870 0.287 0.000 1.076 30 L CA 1.311 56.283 54.840 0.220 0.000 0.749 30 L CB -0.339 41.783 42.059 0.104 0.000 0.893 30 L HN 0.125 nan 8.230 nan 0.000 0.432 31 E N -0.297 120.009 120.200 0.175 0.000 2.208 31 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 31 E C 2.200 178.859 176.600 0.099 0.000 0.988 31 E CA 0.544 57.031 56.400 0.144 0.000 0.828 31 E CB 0.035 29.794 29.700 0.099 0.000 0.763 31 E HN 0.445 nan 8.360 nan 0.000 0.478 32 R N 0.578 121.131 120.500 0.088 0.000 2.236 32 R HA -0.042 4.298 4.340 -0.001 0.000 0.208 32 R C 0.774 177.103 176.300 0.048 0.000 1.036 32 R CA 0.720 56.854 56.100 0.056 0.000 1.001 32 R CB 0.156 30.486 30.300 0.050 0.000 0.896 32 R HN 0.046 nan 8.270 nan 0.000 0.464 33 D N -0.995 119.456 120.400 0.085 0.000 2.339 33 D HA 0.104 4.743 4.640 -0.001 0.000 0.217 33 D C 0.959 177.201 176.300 -0.097 0.000 1.050 33 D CA 0.753 54.784 54.000 0.052 0.000 0.856 33 D CB 0.892 41.810 40.800 0.197 0.000 0.922 33 D HN 0.355 nan 8.370 nan 0.000 0.518 34 G N -0.382 108.379 108.800 -0.065 0.000 2.179 34 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.220 34 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.220 34 G C -0.189 174.619 174.900 -0.154 0.000 0.990 34 G CA -0.580 44.425 45.100 -0.159 0.000 0.646 34 G HN 0.192 nan 8.290 nan 0.000 0.517 35 W N 1.891 123.208 121.300 0.029 0.000 2.272 35 W HA 0.624 5.283 4.660 -0.001 0.000 0.318 35 W C 0.747 177.290 176.519 0.039 0.000 1.255 35 W CA -0.642 56.726 57.345 0.038 0.000 1.200 35 W CB 0.781 30.263 29.460 0.037 0.000 1.170 35 W HN -0.129 nan 8.180 nan 0.000 0.549 36 K N 3.017 123.610 120.400 0.322 0.000 2.262 36 K HA 0.435 4.755 4.320 -0.001 0.000 0.282 36 K C -0.659 176.059 176.600 0.197 0.000 1.066 36 K CA -0.584 55.824 56.287 0.201 0.000 0.901 36 K CB 1.231 33.823 32.500 0.153 0.000 1.089 36 K HN 0.213 nan 8.250 nan 0.000 0.476 37 V N 2.198 122.200 119.914 0.146 0.000 2.769 37 V HA 0.406 4.525 4.120 -0.001 0.000 0.312 37 V C -0.465 175.684 176.094 0.093 0.000 1.058 37 V CA -0.940 61.424 62.300 0.107 0.000 0.952 37 V CB 1.812 33.681 31.823 0.076 0.000 1.019 37 V HN 0.939 nan 8.190 nan 0.000 0.445 38 C N 5.549 124.907 119.300 0.096 0.000 2.642 38 C HA 0.757 5.217 4.460 -0.001 0.000 0.344 38 C C -1.070 173.986 174.990 0.110 0.000 1.110 38 C CA -0.405 58.682 59.018 0.114 0.000 1.298 38 C CB -0.117 27.718 27.740 0.157 0.000 1.827 38 C HN 0.894 nan 8.230 nan 0.000 0.467 39 L N 5.467 126.706 121.223 0.027 0.000 2.341 39 L HA 0.972 5.312 4.340 -0.001 0.000 0.267 39 L C 0.607 177.283 176.870 -0.323 0.000 1.009 39 L CA -0.021 54.745 54.840 -0.124 0.000 0.819 39 L CB 2.220 44.213 42.059 -0.111 0.000 1.323 39 L HN 0.964 nan 8.230 nan 0.000 0.425 40 G N 1.065 109.344 108.800 -0.867 0.000 2.506 40 G HA2 0.501 4.460 3.960 -0.001 0.000 0.292 40 G HA3 0.501 4.460 3.960 -0.001 0.000 0.292 40 G C -2.091 172.109 174.900 -1.166 0.000 1.425 40 G CA -0.614 43.844 45.100 -1.069 0.000 0.788 40 G HN 0.377 nan 8.290 nan 0.000 0.490 41 K N -1.012 119.049 120.400 -0.565 0.000 2.469 41 K HA 0.753 5.072 4.320 -0.001 0.000 0.254 41 K C -1.821 174.780 176.600 0.002 0.000 0.939 41 K CA -0.997 55.139 56.287 -0.252 0.000 0.812 41 K CB 3.169 35.573 32.500 -0.161 0.000 1.301 41 K HN 0.666 nan 8.250 nan 0.000 0.433 42 V N 0.692 120.647 119.914 0.069 0.000 2.737 42 V HA 0.584 4.704 4.120 -0.001 0.000 0.298 42 V C -1.345 174.761 176.094 0.020 0.000 1.163 42 V CA -0.277 62.075 62.300 0.087 0.000 0.925 42 V CB 1.819 33.749 31.823 0.177 0.000 1.037 42 V HN 0.875 nan 8.190 nan 0.000 0.433 43 G N 3.478 112.272 108.800 -0.010 0.000 2.478 43 G HA2 0.730 4.689 3.960 -0.001 0.000 0.317 43 G HA3 0.730 4.689 3.960 -0.001 0.000 0.317 43 G C -0.706 174.168 174.900 -0.043 0.000 1.259 43 G CA 0.121 45.199 45.100 -0.037 0.000 0.933 43 G HN 1.306 nan 8.290 nan 0.000 0.478 44 S N 1.229 116.894 115.700 -0.058 0.000 2.611 44 S HA 0.376 4.846 4.470 -0.001 0.000 0.270 44 S C 0.275 174.826 174.600 -0.081 0.000 1.131 44 S CA -0.265 57.892 58.200 -0.072 0.000 0.826 44 S CB 1.007 64.154 63.200 -0.089 0.000 1.095 44 S HN 1.042 nan 8.310 nan 0.000 0.461 45 M N 0.701 120.250 119.600 -0.084 0.000 2.404 45 M HA 0.579 5.059 4.480 -0.001 0.000 0.271 45 M C -0.881 175.362 176.300 -0.096 0.000 1.128 45 M CA -0.193 55.061 55.300 -0.078 0.000 0.982 45 M CB 0.148 32.714 32.600 -0.057 0.000 1.445 45 M HN 0.213 nan 8.290 nan 0.000 0.495 46 D N 1.694 122.002 120.400 -0.153 0.000 2.481 46 D HA 0.437 5.077 4.640 -0.001 0.000 0.246 46 D C 0.562 176.697 176.300 -0.276 0.000 1.109 46 D CA -0.110 53.739 54.000 -0.251 0.000 0.845 46 D CB 2.200 42.723 40.800 -0.461 0.000 1.160 46 D HN 0.230 nan 8.370 nan 0.000 0.534 47 A N 2.536 125.250 122.820 -0.176 0.000 1.933 47 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 47 A C 1.633 179.148 177.584 -0.116 0.000 1.175 47 A CA 1.576 53.539 52.037 -0.123 0.000 0.628 47 A CB -0.889 18.070 19.000 -0.068 0.000 0.814 47 A HN 0.769 nan 8.150 nan 0.000 0.444 48 H N -1.014 118.040 119.070 -0.027 0.000 2.543 48 H HA 0.091 4.646 4.556 -0.001 0.000 0.286 48 H C 1.524 176.841 175.328 -0.017 0.000 1.037 48 H CA 1.617 57.657 56.048 -0.014 0.000 1.250 48 H CB -0.204 29.559 29.762 0.001 0.000 1.373 48 H HN 0.462 nan 8.280 nan 0.000 0.580 49 K N 0.205 120.419 120.400 -0.311 0.000 2.262 49 K HA 0.068 4.388 4.320 -0.001 0.000 0.200 49 K C 1.887 178.436 176.600 -0.085 0.000 1.049 49 K CA 0.737 56.936 56.287 -0.145 0.000 0.979 49 K CB 0.420 32.798 32.500 -0.204 0.000 0.773 49 K HN 0.163 nan 8.250 nan 0.000 0.474 50 V N 1.826 121.673 119.914 -0.111 0.000 2.323 50 V HA -0.213 3.907 4.120 -0.001 0.000 0.244 50 V C 2.130 178.140 176.094 -0.139 0.000 1.041 50 V CA 1.514 63.753 62.300 -0.101 0.000 1.025 50 V CB -0.300 31.462 31.823 -0.101 0.000 0.656 50 V HN 0.240 nan 8.190 nan 0.000 0.451 51 I N 0.583 121.087 120.570 -0.110 0.000 2.163 51 I HA -0.261 3.909 4.170 -0.001 0.000 0.243 51 I C 2.709 178.781 176.117 -0.075 0.000 1.085 51 I CA 1.603 62.837 61.300 -0.109 0.000 1.347 51 I CB -0.661 37.312 38.000 -0.045 0.000 1.044 51 I HN 0.295 nan 8.210 nan 0.000 0.408 52 A N 0.849 123.662 122.820 -0.012 0.000 1.883 52 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 52 A C 2.566 180.137 177.584 -0.022 0.000 1.186 52 A CA 2.049 54.093 52.037 0.012 0.000 0.624 52 A CB -0.927 18.108 19.000 0.059 0.000 0.822 52 A HN 0.447 nan 8.150 nan 0.000 0.444 53 A N -0.079 122.716 122.820 -0.041 0.000 1.883 53 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 53 A C 2.154 179.660 177.584 -0.131 0.000 1.186 53 A CA 1.644 53.671 52.037 -0.016 0.000 0.624 53 A CB -0.658 18.373 19.000 0.052 0.000 0.822 53 A HN 0.509 nan 8.150 nan 0.000 0.444 54 I N -0.662 119.657 120.570 -0.418 0.000 2.179 54 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 54 I C 2.619 178.583 176.117 -0.256 0.000 1.088 54 I CA 1.875 62.763 61.300 -0.686 0.000 1.357 54 I CB -0.356 37.209 38.000 -0.724 0.000 1.051 54 I HN 0.575 nan 8.210 nan 0.000 0.409 55 E N 0.534 120.648 120.200 -0.143 0.000 2.110 55 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 55 E C 2.020 178.618 176.600 -0.004 0.000 0.988 55 E CA 1.871 58.244 56.400 -0.046 0.000 0.804 55 E CB 0.065 29.763 29.700 -0.003 0.000 0.745 55 E HN 0.398 nan 8.360 nan 0.000 0.458 56 T N 0.306 114.863 114.554 0.005 0.000 2.812 56 T HA -0.029 4.320 4.350 -0.001 0.000 0.264 56 T C 1.810 176.547 174.700 0.060 0.000 1.042 56 T CA 1.146 63.268 62.100 0.036 0.000 1.140 56 T CB -0.191 68.703 68.868 0.042 0.000 0.870 56 T HN 0.338 nan 8.240 nan 0.000 0.445 57 A N 1.159 124.034 122.820 0.092 0.000 1.930 57 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 57 A C 2.596 180.252 177.584 0.121 0.000 1.175 57 A CA 1.731 53.859 52.037 0.151 0.000 0.627 57 A CB -0.779 18.419 19.000 0.329 0.000 0.815 57 A HN 0.415 nan 8.150 nan 0.000 0.443 58 S N -0.170 115.582 115.700 0.086 0.000 2.368 58 S HA -0.143 4.326 4.470 -0.001 0.000 0.225 58 S C 1.945 176.582 174.600 0.062 0.000 1.030 58 S CA 1.670 59.914 58.200 0.073 0.000 0.999 58 S CB -0.216 63.006 63.200 0.037 0.000 0.844 58 S HN 0.630 nan 8.310 nan 0.000 0.459 59 K N 1.160 121.590 120.400 0.050 0.000 2.155 59 K HA -0.029 4.290 4.320 -0.001 0.000 0.203 59 K C 2.623 179.252 176.600 0.047 0.000 1.052 59 K CA 1.345 57.660 56.287 0.046 0.000 0.948 59 K CB -0.222 32.302 32.500 0.040 0.000 0.728 59 K HN 0.365 nan 8.250 nan 0.000 0.448 60 K N 1.087 121.519 120.400 0.053 0.000 2.062 60 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 60 K C 1.892 178.522 176.600 0.051 0.000 1.051 60 K CA 1.729 58.046 56.287 0.049 0.000 0.941 60 K CB -0.834 31.698 32.500 0.052 0.000 0.719 60 K HN 0.326 nan 8.250 nan 0.000 0.440 61 S N -1.480 114.257 115.700 0.062 0.000 2.607 61 S HA 0.333 4.803 4.470 -0.001 0.000 0.224 61 S C 1.784 176.420 174.600 0.060 0.000 0.969 61 S CA 0.735 58.973 58.200 0.062 0.000 0.927 61 S CB -0.217 63.029 63.200 0.076 0.000 0.772 61 S HN 1.614 nan 8.310 nan 0.000 0.533 62 G N 0.532 109.366 108.800 0.056 0.000 2.162 62 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.260 62 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.260 62 G C 0.699 175.636 174.900 0.061 0.000 0.976 62 G CA 0.259 45.391 45.100 0.053 0.000 0.655 62 G HN 0.540 nan 8.290 nan 0.000 0.533 63 V N 0.442 120.399 119.914 0.072 0.000 2.469 63 V HA 0.068 4.187 4.120 -0.001 0.000 0.251 63 V C 1.542 177.678 176.094 0.070 0.000 1.064 63 V CA 2.377 64.727 62.300 0.083 0.000 1.066 63 V CB -0.430 31.450 31.823 0.094 0.000 0.667 63 V HN 0.878 nan 8.190 nan 0.000 0.461 64 I N -3.294 117.309 120.570 0.055 0.000 2.969 64 I HA 0.529 4.699 4.170 -0.001 0.000 0.307 64 I C -0.318 175.822 176.117 0.038 0.000 1.149 64 I CA -1.017 60.309 61.300 0.042 0.000 1.008 64 I CB 1.808 39.828 38.000 0.033 0.000 1.232 64 I HN -0.096 nan 8.210 nan 0.000 0.435 65 Q N 2.294 122.113 119.800 0.031 0.000 2.300 65 Q HA 0.189 4.528 4.340 -0.001 0.000 0.280 65 Q C 0.279 176.300 176.000 0.035 0.000 1.033 65 Q CA 0.154 55.975 55.803 0.031 0.000 0.903 65 Q CB 1.248 30.001 28.738 0.025 0.000 1.195 65 Q HN 0.867 nan 8.270 nan 0.000 0.386 66 S N 2.735 118.456 115.700 0.035 0.000 2.414 66 S HA -0.067 4.403 4.470 -0.001 0.000 0.227 66 S C -0.398 174.225 174.600 0.039 0.000 1.022 66 S CA 0.732 58.954 58.200 0.036 0.000 0.958 66 S CB 0.094 63.313 63.200 0.032 0.000 0.797 66 S HN 0.623 nan 8.310 nan 0.000 0.493 67 E N 0.622 120.843 120.200 0.036 0.000 2.277 67 E HA 0.606 4.956 4.350 -0.001 0.000 0.274 67 E C 0.509 177.137 176.600 0.048 0.000 1.022 67 E CA -0.033 56.389 56.400 0.037 0.000 0.853 67 E CB 0.533 30.249 29.700 0.027 0.000 1.086 67 E HN 0.252 nan 8.360 nan 0.000 0.397 68 G N 0.340 109.175 108.800 0.059 0.000 2.746 68 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.685 68 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.685 68 G C -0.502 174.491 174.900 0.155 0.000 1.350 68 G CA -0.092 45.059 45.100 0.085 0.000 0.837 68 G HN 0.473 nan 8.290 nan 0.000 0.564 69 Y N 1.120 121.421 120.300 0.002 0.000 2.314 69 Y HA 0.168 4.718 4.550 -0.000 0.000 0.294 69 Y C 2.930 178.853 175.900 0.038 0.000 1.139 69 Y CA 1.897 60.007 58.100 0.016 0.000 1.162 69 Y CB -0.530 37.931 38.460 0.000 0.000 1.121 69 Y HN 0.811 nan 8.280 nan 0.000 0.529 70 R N 0.825 121.304 120.500 -0.035 0.000 2.227 70 R HA -0.320 4.020 4.340 -0.001 0.000 0.246 70 R C 1.869 178.094 176.300 -0.126 0.000 1.119 70 R CA 2.893 58.906 56.100 -0.146 0.000 0.930 70 R CB -0.541 29.716 30.300 -0.071 0.000 0.912 70 R HN 0.527 nan 8.270 nan 0.000 0.435 71 E N -0.546 119.619 120.200 -0.059 0.000 2.150 71 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 71 E C 2.063 178.645 176.600 -0.030 0.000 0.985 71 E CA 1.243 57.618 56.400 -0.041 0.000 0.814 71 E CB 0.031 29.725 29.700 -0.011 0.000 0.752 71 E HN 0.372 nan 8.360 nan 0.000 0.466 72 S N -0.081 115.610 115.700 -0.016 0.000 2.453 72 S HA -0.128 4.341 4.470 -0.001 0.000 0.231 72 S C 1.700 176.279 174.600 -0.034 0.000 1.005 72 S CA 0.522 58.731 58.200 0.015 0.000 0.949 72 S CB -0.178 63.081 63.200 0.098 0.000 0.774 72 S HN 0.379 nan 8.310 nan 0.000 0.510 73 H N 1.321 120.201 119.070 -0.318 0.000 2.403 73 H HA 0.157 4.712 4.556 -0.001 0.000 0.298 73 H C 2.157 177.437 175.328 -0.081 0.000 1.059 73 H CA 1.341 57.168 56.048 -0.368 0.000 1.363 73 H CB -0.215 29.055 29.762 -0.820 0.000 1.410 73 H HN 0.377 nan 8.280 nan 0.000 0.528 74 A N 1.319 124.134 122.820 -0.007 0.000 1.898 74 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 74 A C 2.505 180.065 177.584 -0.039 0.000 1.181 74 A CA 1.251 53.256 52.037 -0.054 0.000 0.620 74 A CB -0.791 18.124 19.000 -0.141 0.000 0.819 74 A HN 0.407 nan 8.150 nan 0.000 0.442 75 L N -1.636 119.569 121.223 -0.029 0.000 2.046 75 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 75 L C 2.270 179.107 176.870 -0.054 0.000 1.077 75 L CA 2.233 57.058 54.840 -0.025 0.000 0.747 75 L CB -0.902 41.151 42.059 -0.010 0.000 0.896 75 L HN 0.513 nan 8.230 nan 0.000 0.432 76 Y N -0.505 119.691 120.300 -0.174 0.000 2.128 76 Y HA -0.308 4.241 4.550 -0.001 0.000 0.284 76 Y C 2.711 178.433 175.900 -0.296 0.000 1.154 76 Y CA 2.310 60.259 58.100 -0.251 0.000 1.149 76 Y CB -0.330 37.919 38.460 -0.351 0.000 0.976 76 Y HN 0.360 nan 8.280 nan 0.000 0.505 77 H N -0.951 118.017 119.070 -0.170 0.000 2.428 77 H HA 0.043 4.600 4.556 0.000 0.000 0.296 77 H C 2.274 177.525 175.328 -0.129 0.000 1.062 77 H CA 1.034 56.981 56.048 -0.168 0.000 1.350 77 H CB -0.370 29.324 29.762 -0.112 0.000 1.403 77 H HN 0.494 nan 8.280 nan 0.000 0.533 78 A N 0.312 123.134 122.820 0.003 0.000 1.969 78 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 78 A C 2.544 180.102 177.584 -0.043 0.000 1.169 78 A CA 1.718 53.765 52.037 0.018 0.000 0.635 78 A CB -0.604 18.415 19.000 0.031 0.000 0.810 78 A HN 0.315 nan 8.150 nan 0.000 0.445 79 T N 0.074 114.540 114.554 -0.148 0.000 2.737 79 T HA -0.115 4.234 4.350 -0.001 0.000 0.265 79 T C 2.014 176.581 174.700 -0.221 0.000 1.038 79 T CA 1.540 63.518 62.100 -0.203 0.000 1.144 79 T CB -0.252 68.436 68.868 -0.300 0.000 0.866 79 T HN 0.274 nan 8.240 nan 0.000 0.434 80 M N 1.425 120.830 119.600 -0.326 0.000 2.082 80 M HA -0.100 4.380 4.480 -0.001 0.000 0.258 80 M C 2.164 178.431 176.300 -0.055 0.000 1.069 80 M CA 1.616 56.758 55.300 -0.264 0.000 1.102 80 M CB -1.144 31.297 32.600 -0.264 0.000 1.336 80 M HN 0.384 nan 8.290 nan 0.000 0.404 81 E N -0.289 119.943 120.200 0.054 0.000 2.204 81 E HA -0.078 4.271 4.350 -0.001 0.000 0.194 81 E C 1.984 178.664 176.600 0.134 0.000 0.989 81 E CA 1.020 57.525 56.400 0.175 0.000 0.824 81 E CB -0.038 29.744 29.700 0.137 0.000 0.756 81 E HN 0.511 nan 8.360 nan 0.000 0.477 82 A N 0.852 123.703 122.820 0.052 0.000 1.935 82 A HA -0.028 4.292 4.320 -0.001 0.000 0.214 82 A C 2.085 179.692 177.584 0.039 0.000 1.178 82 A CA 0.432 52.501 52.037 0.054 0.000 0.640 82 A CB -0.330 18.686 19.000 0.026 0.000 0.825 82 A HN 0.119 nan 8.150 nan 0.000 0.447 83 L N -1.216 119.986 121.223 -0.034 0.000 2.265 83 L HA -0.205 4.135 4.340 -0.001 0.000 0.215 83 L C 2.389 179.226 176.870 -0.055 0.000 1.117 83 L CA 1.264 56.059 54.840 -0.075 0.000 0.782 83 L CB -0.604 41.359 42.059 -0.160 0.000 0.914 83 L HN 0.519 nan 8.230 nan 0.000 0.441 84 H N -0.703 118.370 119.070 0.005 0.000 2.352 84 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 84 H C 2.259 177.610 175.328 0.038 0.000 1.097 84 H CA 1.454 57.515 56.048 0.021 0.000 1.311 84 H CB -0.147 29.630 29.762 0.025 0.000 1.377 84 H HN 0.336 nan 8.280 nan 0.000 0.504 85 G N -0.482 108.427 108.800 0.182 0.000 2.432 85 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.219 85 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.219 85 G C 1.681 176.664 174.900 0.138 0.000 1.135 85 G CA 1.095 46.286 45.100 0.150 0.000 0.767 85 G HN 0.263 nan 8.290 nan 0.000 0.550 86 V N 1.271 121.246 119.914 0.102 0.000 2.446 86 V HA -0.090 4.030 4.120 -0.001 0.000 0.244 86 V C 3.198 179.324 176.094 0.054 0.000 1.039 86 V CA 2.274 64.617 62.300 0.071 0.000 1.045 86 V CB -0.390 31.446 31.823 0.022 0.000 0.681 86 V HN 0.611 nan 8.190 nan 0.000 0.459 87 T N -2.500 112.073 114.554 0.033 0.000 3.043 87 T HA -0.027 4.322 4.350 -0.001 0.000 0.263 87 T C 1.069 175.804 174.700 0.059 0.000 1.094 87 T CA 0.055 62.167 62.100 0.021 0.000 1.127 87 T CB -0.262 68.589 68.868 -0.028 0.000 0.905 87 T HN 0.383 nan 8.240 nan 0.000 0.490 88 R N 1.279 121.836 120.500 0.096 0.000 3.158 88 R HA -0.143 4.196 4.340 -0.001 0.000 0.244 88 R C 1.101 177.458 176.300 0.095 0.000 0.900 88 R CA 0.313 56.477 56.100 0.106 0.000 0.618 88 R CB -1.791 28.564 30.300 0.092 0.000 1.061 88 R HN 0.833 nan 8.270 nan 0.000 0.471 89 G N -1.107 107.765 108.800 0.120 0.000 3.435 89 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.197 89 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.197 89 G C -0.700 174.248 174.900 0.079 0.000 1.497 89 G CA -0.291 44.865 45.100 0.094 0.000 1.043 89 G HN 0.206 nan 8.290 nan 0.000 0.466 90 E N 0.561 120.789 120.200 0.047 0.000 2.216 90 E HA 0.441 4.791 4.350 -0.001 0.000 0.260 90 E C -0.320 176.276 176.600 -0.008 0.000 0.880 90 E CA -0.661 55.753 56.400 0.024 0.000 0.765 90 E CB 1.474 31.187 29.700 0.021 0.000 1.174 90 E HN 0.392 nan 8.360 nan 0.000 0.417 91 M N 4.607 124.182 119.600 -0.042 0.000 3.760 91 M HA 0.111 4.591 4.480 -0.001 0.000 0.176 91 M C -1.088 175.182 176.300 -0.050 0.000 1.614 91 M CA 0.470 55.718 55.300 -0.087 0.000 1.750 91 M CB -0.564 31.943 32.600 -0.155 0.000 1.202 91 M HN 0.261 nan 8.290 nan 0.000 0.518 92 L N 0.290 121.494 121.223 -0.031 0.000 2.401 92 L HA 0.492 4.831 4.340 -0.001 0.000 0.266 92 L C -0.208 176.645 176.870 -0.027 0.000 0.991 92 L CA -0.687 54.140 54.840 -0.022 0.000 0.818 92 L CB 2.098 44.152 42.059 -0.008 0.000 1.321 92 L HN 0.369 nan 8.230 nan 0.000 0.413 93 L N 0.833 122.036 121.223 -0.033 0.000 3.361 93 L HA 0.393 4.733 4.340 -0.001 0.000 0.187 93 L C 2.145 178.994 176.870 -0.034 0.000 1.335 93 L CA 0.579 55.394 54.840 -0.041 0.000 1.736 93 L CB -0.724 41.300 42.059 -0.059 0.000 1.878 93 L HN 0.795 nan 8.230 nan 0.000 0.899 94 G N 0.374 109.152 108.800 -0.037 0.000 2.503 94 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.221 94 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.221 94 G C 1.622 176.513 174.900 -0.016 0.000 1.131 94 G CA 1.396 46.479 45.100 -0.028 0.000 0.756 94 G HN 0.506 nan 8.290 nan 0.000 0.572 95 S N -0.340 115.354 115.700 -0.009 0.000 2.547 95 S HA 0.178 4.648 4.470 -0.001 0.000 0.235 95 S C 1.469 176.067 174.600 -0.004 0.000 0.980 95 S CA 0.465 58.664 58.200 -0.002 0.000 0.941 95 S CB -0.059 63.143 63.200 0.005 0.000 0.763 95 S HN 0.265 nan 8.310 nan 0.000 0.532 96 L N 1.016 122.234 121.223 -0.009 0.000 3.218 96 L HA 0.427 4.767 4.340 -0.001 0.000 0.279 96 L C -0.006 176.857 176.870 -0.012 0.000 1.287 96 L CA -0.444 54.392 54.840 -0.007 0.000 1.024 96 L CB 0.378 42.434 42.059 -0.005 0.000 1.409 96 L HN 0.183 nan 8.230 nan 0.000 0.580 97 L N 1.735 122.949 121.223 -0.015 0.000 3.737 97 L HA -0.250 4.090 4.340 -0.001 0.000 0.418 97 L C 0.417 177.270 176.870 -0.029 0.000 1.216 97 L CA 1.249 56.077 54.840 -0.019 0.000 0.915 97 L CB -1.018 41.032 42.059 -0.015 0.000 1.834 97 L HN 0.653 nan 8.230 nan 0.000 0.943 98 R N -1.893 118.586 120.500 -0.036 0.000 2.771 98 R HA 0.873 5.213 4.340 -0.001 0.000 0.274 98 R C -0.487 175.778 176.300 -0.059 0.000 0.987 98 R CA -0.303 55.766 56.100 -0.052 0.000 0.908 98 R CB 2.072 32.339 30.300 -0.055 0.000 1.213 98 R HN 0.110 nan 8.270 nan 0.000 0.468 99 T N 0.535 115.046 114.554 -0.073 0.000 2.906 99 T HA 0.596 4.945 4.350 -0.001 0.000 0.295 99 T C -0.880 173.764 174.700 -0.092 0.000 1.075 99 T CA -0.524 61.530 62.100 -0.075 0.000 1.005 99 T CB 1.734 70.562 68.868 -0.067 0.000 1.136 99 T HN 0.662 nan 8.240 nan 0.000 0.498 100 V N 0.322 120.182 119.914 -0.090 0.000 2.960 100 V HA 1.039 5.158 4.120 -0.001 0.000 0.315 100 V C 0.039 176.074 176.094 -0.098 0.000 1.087 100 V CA -0.733 61.505 62.300 -0.104 0.000 0.982 100 V CB 1.758 33.524 31.823 -0.095 0.000 1.039 100 V HN 1.193 nan 8.190 nan 0.000 0.437 101 G N 2.815 111.542 108.800 -0.122 0.000 2.990 101 G HA2 0.644 4.604 3.960 -0.001 0.000 0.300 101 G HA3 0.644 4.604 3.960 -0.001 0.000 0.300 101 G C -1.123 173.688 174.900 -0.148 0.000 1.498 101 G CA -0.515 44.516 45.100 -0.116 0.000 1.074 101 G HN 0.772 nan 8.290 nan 0.000 0.542 102 L N 1.094 122.260 121.223 -0.096 0.000 2.322 102 L HA 0.709 5.048 4.340 -0.001 0.000 0.269 102 L C 0.292 177.132 176.870 -0.049 0.000 1.012 102 L CA -1.218 53.570 54.840 -0.087 0.000 0.815 102 L CB 2.509 44.561 42.059 -0.012 0.000 1.295 102 L HN 0.319 nan 8.230 nan 0.000 0.438 103 R N 1.348 121.820 120.500 -0.047 0.000 2.599 103 R HA 0.646 4.985 4.340 -0.001 0.000 0.295 103 R C -1.725 174.592 176.300 0.027 0.000 0.963 103 R CA -0.529 55.525 56.100 -0.078 0.000 0.883 103 R CB 1.860 32.139 30.300 -0.035 0.000 1.171 103 R HN 0.522 nan 8.270 nan 0.000 0.450 104 F N 0.706 120.655 119.950 -0.001 0.000 2.588 104 F HA 0.858 5.384 4.527 -0.001 0.000 0.310 104 F C -1.514 174.292 175.800 0.010 0.000 1.082 104 F CA -1.195 56.809 58.000 0.006 0.000 0.929 104 F CB 1.688 40.684 39.000 -0.005 0.000 1.254 104 F HN 0.518 nan 8.300 nan 0.000 0.455 105 A N 1.911 124.911 122.820 0.301 0.000 2.435 105 A HA 0.871 5.191 4.320 -0.001 0.000 0.304 105 A C -1.866 175.836 177.584 0.197 0.000 1.064 105 A CA -0.906 51.246 52.037 0.191 0.000 0.727 105 A CB 1.820 20.863 19.000 0.072 0.000 1.284 105 A HN 0.964 nan 8.150 nan 0.000 0.415 106 V N 2.178 122.190 119.914 0.163 0.000 2.577 106 V HA 0.553 4.673 4.120 -0.001 0.000 0.303 106 V C -1.144 175.007 176.094 0.096 0.000 1.042 106 V CA -0.359 62.012 62.300 0.119 0.000 0.872 106 V CB 1.330 33.225 31.823 0.120 0.000 0.998 106 V HN 0.752 nan 8.190 nan 0.000 0.423 107 L N 4.567 125.838 121.223 0.081 0.000 2.365 107 L HA 0.717 5.056 4.340 -0.001 0.000 0.273 107 L C -0.228 176.778 176.870 0.226 0.000 1.000 107 L CA -0.262 54.637 54.840 0.099 0.000 0.819 107 L CB 1.955 43.951 42.059 -0.104 0.000 1.284 107 L HN 0.681 nan 8.230 nan 0.000 0.418 108 R N 1.837 122.549 120.500 0.354 0.000 2.621 108 R HA 0.856 5.196 4.340 -0.001 0.000 0.292 108 R C -0.807 175.780 176.300 0.478 0.000 0.969 108 R CA -0.244 56.078 56.100 0.369 0.000 0.887 108 R CB 1.973 32.403 30.300 0.218 0.000 1.180 108 R HN 0.803 nan 8.270 nan 0.000 0.450 109 G N 1.967 111.007 108.800 0.400 0.000 2.336 109 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.300 109 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.300 109 G C -1.917 173.063 174.900 0.133 0.000 1.375 109 G CA -0.936 44.192 45.100 0.048 0.000 0.885 109 G HN 0.509 nan 8.290 nan 0.000 0.599 110 N N 1.324 119.977 118.700 -0.079 0.000 2.406 110 N HA 0.404 5.143 4.740 -0.001 0.000 0.251 110 N C -1.329 174.190 175.510 0.015 0.000 1.069 110 N CA -1.958 51.156 53.050 0.108 0.000 0.947 110 N CB 1.752 40.284 38.487 0.074 0.000 1.111 110 N HN 0.235 nan 8.380 nan 0.000 0.497 111 P HA 0.072 nan 4.420 nan 0.000 0.255 111 P C -0.648 176.468 177.300 -0.306 0.000 1.248 111 P CA 0.238 63.307 63.100 -0.051 0.000 0.807 111 P CB 0.109 31.712 31.700 -0.161 0.000 1.150 112 Y N 0.136 120.408 120.300 -0.047 0.000 2.488 112 Y HA 0.255 4.806 4.550 0.001 0.000 0.325 112 Y C 2.096 177.999 175.900 0.005 0.000 1.204 112 Y CA -0.642 57.439 58.100 -0.032 0.000 1.229 112 Y CB 0.857 39.269 38.460 -0.080 0.000 1.274 112 Y HN -0.236 nan 8.280 nan 0.000 0.493 113 E N 0.101 120.434 120.200 0.222 0.000 2.072 113 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 113 E C 0.422 177.078 176.600 0.094 0.000 0.985 113 E CA 0.972 57.470 56.400 0.165 0.000 0.801 113 E CB -0.008 29.801 29.700 0.182 0.000 0.750 113 E HN 0.356 nan 8.360 nan 0.000 0.452 114 S N 1.302 117.067 115.700 0.108 0.000 2.505 114 S HA 0.001 4.470 4.470 -0.001 0.000 0.276 114 S C 0.846 175.483 174.600 0.062 0.000 1.274 114 S CA -0.423 57.814 58.200 0.063 0.000 1.053 114 S CB 0.963 64.188 63.200 0.041 0.000 0.919 114 S HN 0.229 nan 8.310 nan 0.000 0.490 115 E N 5.091 125.311 120.200 0.033 0.000 2.418 115 E HA 0.093 4.442 4.350 -0.001 0.000 0.197 115 E C 1.482 178.107 176.600 0.042 0.000 1.026 115 E CA 1.179 57.596 56.400 0.028 0.000 0.862 115 E CB -0.404 29.298 29.700 0.002 0.000 0.799 115 E HN 0.607 nan 8.360 nan 0.000 0.518 116 A N 0.923 123.765 122.820 0.037 0.000 2.066 116 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 116 A C 1.851 179.468 177.584 0.055 0.000 1.157 116 A CA 0.931 52.988 52.037 0.033 0.000 0.670 116 A CB -0.301 18.709 19.000 0.016 0.000 0.804 116 A HN 0.112 nan 8.150 nan 0.000 0.453 117 E N -0.233 120.016 120.200 0.081 0.000 2.153 117 E HA 0.095 4.444 4.350 -0.001 0.000 0.194 117 E C 1.471 178.234 176.600 0.272 0.000 0.988 117 E CA 0.807 57.299 56.400 0.153 0.000 0.811 117 E CB -0.739 29.018 29.700 0.095 0.000 0.746 117 E HN 0.747 nan 8.360 nan 0.000 0.466 118 G N 1.036 109.964 108.800 0.212 0.000 2.642 118 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.231 118 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.231 118 G C -0.754 174.323 174.900 0.295 0.000 1.338 118 G CA -0.097 45.109 45.100 0.176 0.000 0.883 118 G HN 0.191 nan 8.290 nan 0.000 0.570 119 D N -0.160 120.349 120.400 0.181 0.000 2.302 119 D HA 0.605 5.245 4.640 -0.001 0.000 0.248 119 D C -0.180 176.244 176.300 0.206 0.000 1.094 119 D CA 0.490 54.623 54.000 0.221 0.000 0.897 119 D CB 0.563 41.427 40.800 0.106 0.000 1.200 119 D HN 0.466 nan 8.370 nan 0.000 0.429 120 W N 1.267 122.681 121.300 0.190 0.000 2.962 120 W HA 0.608 5.266 4.660 -0.004 0.000 0.341 120 W C -0.507 176.130 176.519 0.197 0.000 1.155 120 W CA -0.786 56.688 57.345 0.215 0.000 1.165 120 W CB 1.167 30.798 29.460 0.285 0.000 1.435 120 W HN 0.105 nan 8.180 nan 0.000 0.546 121 I N 1.768 122.551 120.570 0.355 0.000 2.689 121 I HA 0.801 4.971 4.170 -0.001 0.000 0.299 121 I C -1.077 175.171 176.117 0.219 0.000 1.059 121 I CA -0.961 60.483 61.300 0.241 0.000 1.055 121 I CB 1.571 39.647 38.000 0.126 0.000 1.243 121 I HN 0.497 nan 8.210 nan 0.000 0.425 122 A N 6.602 129.515 122.820 0.156 0.000 2.359 122 A HA 0.722 5.041 4.320 -0.001 0.000 0.303 122 A C -1.617 176.013 177.584 0.076 0.000 1.066 122 A CA -0.451 51.652 52.037 0.110 0.000 0.730 122 A CB 1.625 20.667 19.000 0.069 0.000 1.211 122 A HN 0.393 nan 8.150 nan 0.000 0.439 123 V N 2.355 122.309 119.914 0.065 0.000 2.384 123 V HA 0.562 4.681 4.120 -0.001 0.000 0.287 123 V C 0.044 176.181 176.094 0.071 0.000 1.020 123 V CA -0.266 62.064 62.300 0.051 0.000 0.850 123 V CB 1.401 33.224 31.823 -0.001 0.000 0.987 123 V HN 0.878 nan 8.190 nan 0.000 0.436 124 S N 6.201 121.961 115.700 0.099 0.000 2.500 124 S HA 0.831 5.301 4.470 -0.001 0.000 0.301 124 S C -0.690 174.006 174.600 0.160 0.000 1.092 124 S CA -0.597 57.677 58.200 0.125 0.000 1.030 124 S CB 1.502 64.768 63.200 0.111 0.000 1.031 124 S HN 0.520 nan 8.310 nan 0.000 0.483 125 L N 3.150 124.471 121.223 0.163 0.000 2.408 125 L HA 0.681 5.021 4.340 -0.001 0.000 0.268 125 L C -1.331 175.606 176.870 0.112 0.000 0.986 125 L CA -0.918 54.006 54.840 0.139 0.000 0.820 125 L CB 1.552 43.663 42.059 0.088 0.000 1.303 125 L HN 0.719 nan 8.230 nan 0.000 0.411 126 Y N 1.427 121.647 120.300 -0.133 0.000 2.513 126 Y HA 0.826 5.376 4.550 -0.001 0.000 0.340 126 Y C -0.202 175.530 175.900 -0.280 0.000 1.055 126 Y CA -0.048 57.814 58.100 -0.397 0.000 1.020 126 Y CB 2.287 40.466 38.460 -0.468 0.000 1.301 126 Y HN 0.731 nan 8.280 nan 0.000 0.453 127 G N 1.847 109.825 108.800 -1.370 0.000 2.513 127 G HA2 0.411 4.371 3.960 -0.001 0.000 0.182 127 G HA3 0.411 4.371 3.960 -0.001 0.000 0.182 127 G C -1.075 173.424 174.900 -0.669 0.000 1.190 127 G CA -0.163 44.364 45.100 -0.954 0.000 0.987 127 G HN 1.121 nan 8.290 nan 0.000 0.479 128 T N -1.776 112.555 114.554 -0.371 0.000 2.916 128 T HA 0.789 5.139 4.350 -0.001 0.000 0.292 128 T C -0.815 173.760 174.700 -0.210 0.000 1.055 128 T CA -0.575 61.374 62.100 -0.253 0.000 1.009 128 T CB 2.251 71.002 68.868 -0.195 0.000 1.118 128 T HN 1.340 nan 8.240 nan 0.000 0.497 129 I N 0.579 121.005 120.570 -0.240 0.000 2.571 129 I HA 0.693 4.862 4.170 -0.001 0.000 0.289 129 I C -0.212 175.715 176.117 -0.316 0.000 1.115 129 I CA -0.148 61.013 61.300 -0.233 0.000 1.045 129 I CB 1.296 39.185 38.000 -0.184 0.000 1.238 129 I HN 1.166 nan 8.210 nan 0.000 0.424 130 G N 4.410 113.086 108.800 -0.206 0.000 2.570 130 G HA2 0.664 4.623 3.960 -0.001 0.000 0.310 130 G HA3 0.664 4.623 3.960 -0.001 0.000 0.310 130 G C -1.526 173.309 174.900 -0.109 0.000 1.266 130 G CA -0.151 44.841 45.100 -0.181 0.000 0.825 130 G HN 0.839 nan 8.290 nan 0.000 0.483 131 A N -0.189 122.583 122.820 -0.081 0.000 2.313 131 A HA 0.661 4.981 4.320 -0.001 0.000 0.261 131 A C -1.364 176.189 177.584 -0.052 0.000 1.090 131 A CA -0.838 51.166 52.037 -0.055 0.000 0.807 131 A CB 0.128 19.105 19.000 -0.039 0.000 1.055 131 A HN 0.302 nan 8.150 nan 0.000 0.492 132 P HA -0.006 nan 4.420 nan 0.000 0.238 132 P C -0.559 176.720 177.300 -0.034 0.000 1.175 132 P CA 1.131 64.209 63.100 -0.037 0.000 0.757 132 P CB -0.229 31.454 31.700 -0.029 0.000 0.839 133 I N -1.832 118.717 120.570 -0.035 0.000 2.569 133 I HA 0.374 4.544 4.170 -0.001 0.000 0.296 133 I C 0.816 176.912 176.117 -0.035 0.000 1.028 133 I CA -1.425 59.857 61.300 -0.030 0.000 1.082 133 I CB 1.854 39.840 38.000 -0.024 0.000 1.264 133 I HN -0.357 nan 8.210 nan 0.000 0.429 134 K N 3.057 123.438 120.400 -0.032 0.000 2.355 134 K HA 0.525 4.844 4.320 -0.001 0.000 0.270 134 K C 1.033 177.616 176.600 -0.029 0.000 1.003 134 K CA 0.317 56.584 56.287 -0.034 0.000 0.957 134 K CB 0.132 32.614 32.500 -0.030 0.000 0.939 134 K HN 1.133 nan 8.250 nan 0.000 0.482 135 G N -0.225 108.557 108.800 -0.030 0.000 2.336 135 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.233 135 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.233 135 G C 0.432 175.320 174.900 -0.019 0.000 1.053 135 G CA 0.273 45.361 45.100 -0.020 0.000 0.625 135 G HN 0.844 nan 8.290 nan 0.000 0.511 136 L N 2.543 123.749 121.223 -0.028 0.000 2.466 136 L HA 0.514 4.853 4.340 -0.001 0.000 0.248 136 L C 0.593 177.429 176.870 -0.056 0.000 1.240 136 L CA 0.158 54.981 54.840 -0.028 0.000 1.180 136 L CB -0.323 41.721 42.059 -0.025 0.000 1.413 136 L HN 0.671 nan 8.230 nan 0.000 0.406 137 E N 0.817 120.980 120.200 -0.061 0.000 2.439 137 E HA 0.464 4.814 4.350 -0.001 0.000 0.279 137 E C -1.575 174.977 176.600 -0.080 0.000 1.077 137 E CA -0.782 55.532 56.400 -0.142 0.000 0.849 137 E CB 1.922 31.532 29.700 -0.150 0.000 1.408 137 E HN 0.336 nan 8.360 nan 0.000 0.457 138 H N -1.527 117.527 119.070 -0.026 0.000 2.947 138 H HA 0.526 5.082 4.556 -0.001 0.000 0.290 138 H C -0.999 174.306 175.328 -0.037 0.000 1.430 138 H CA -0.912 55.127 56.048 -0.014 0.000 1.189 138 H CB 0.354 30.124 29.762 0.013 0.000 1.875 138 H HN 0.509 nan 8.280 nan 0.000 0.568 139 E N -0.344 120.069 120.200 0.355 0.000 2.392 139 E HA 0.427 4.777 4.350 -0.001 0.000 0.259 139 E C -0.563 176.202 176.600 0.275 0.000 1.108 139 E CA -0.210 56.298 56.400 0.178 0.000 0.916 139 E CB 0.978 30.816 29.700 0.230 0.000 0.989 139 E HN 0.571 nan 8.360 nan 0.000 0.432 140 T N 1.295 115.861 114.554 0.020 0.000 2.982 140 T HA 0.540 4.890 4.350 -0.001 0.000 0.321 140 T C -1.893 172.807 174.700 -0.000 0.000 1.229 140 T CA -0.597 61.570 62.100 0.111 0.000 1.044 140 T CB 0.384 69.277 68.868 0.043 0.000 1.184 140 T HN 0.302 nan 8.240 nan 0.000 0.477 141 F N 1.388 121.417 119.950 0.131 0.000 2.588 141 F HA 0.831 5.358 4.527 -0.001 0.000 0.314 141 F C 0.718 176.576 175.800 0.097 0.000 1.069 141 F CA -0.423 57.666 58.000 0.149 0.000 0.931 141 F CB 2.854 41.943 39.000 0.149 0.000 1.260 141 F HN 0.844 nan 8.300 nan 0.000 0.465 142 G N 0.707 109.695 108.800 0.313 0.000 2.766 142 G HA2 0.600 4.559 3.960 -0.001 0.000 0.297 142 G HA3 0.600 4.559 3.960 -0.001 0.000 0.297 142 G C -2.504 172.495 174.900 0.164 0.000 1.431 142 G CA -0.700 44.515 45.100 0.191 0.000 1.042 142 G HN 0.546 nan 8.290 nan 0.000 0.542 143 V N 0.517 120.506 119.914 0.126 0.000 2.668 143 V HA 0.870 4.989 4.120 -0.001 0.000 0.304 143 V C 0.353 176.499 176.094 0.088 0.000 1.071 143 V CA -0.234 62.126 62.300 0.100 0.000 0.894 143 V CB 1.980 33.853 31.823 0.085 0.000 1.008 143 V HN 1.249 nan 8.190 nan 0.000 0.425 144 G N 4.212 113.061 108.800 0.082 0.000 2.566 144 G HA2 0.828 4.787 3.960 -0.001 0.000 0.311 144 G HA3 0.828 4.787 3.960 -0.001 0.000 0.311 144 G C -1.310 173.658 174.900 0.113 0.000 1.322 144 G CA -0.527 44.628 45.100 0.090 0.000 0.969 144 G HN 0.580 nan 8.290 nan 0.000 0.490 145 I N 1.852 122.515 120.570 0.154 0.000 2.498 145 I HA 0.402 4.572 4.170 -0.001 0.000 0.290 145 I C -0.937 175.366 176.117 0.310 0.000 1.032 145 I CA -0.903 60.537 61.300 0.234 0.000 1.073 145 I CB 2.552 40.692 38.000 0.233 0.000 1.251 145 I HN 0.368 nan 8.210 nan 0.000 0.426 146 N N 3.690 122.585 118.700 0.325 0.000 2.416 146 N HA 0.358 5.098 4.740 -0.001 0.000 0.276 146 N C -1.135 174.381 175.510 0.010 0.000 1.261 146 N CA -0.613 52.558 53.050 0.202 0.000 0.790 146 N CB 1.678 40.186 38.487 0.034 0.000 1.554 146 N HN 0.538 nan 8.380 nan 0.000 0.481 147 H N 0.968 119.696 119.070 -0.570 0.000 2.505 147 H HA 0.536 5.093 4.556 0.002 0.000 0.351 147 H C -0.217 174.804 175.328 -0.512 0.000 1.151 147 H CA -0.196 55.135 56.048 -1.195 0.000 1.339 147 H CB 1.211 30.056 29.762 -1.528 0.000 1.483 147 H HN 0.442 nan 8.280 nan 0.000 0.558 148 I N 0.000 120.291 120.570 -0.464 0.000 2.984 148 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 148 I CA 0.000 61.132 61.300 -0.281 0.000 1.566 148 I CB 0.000 37.924 38.000 -0.126 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494