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 2zh0_1_O DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA XXXXQVEELE 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 0.000 174.808 174.700 0.180 0.000 1.109 2 T CA 0.000 62.210 62.100 0.183 0.000 1.349 2 T CB 0.000 68.904 68.868 0.060 0.000 0.612 3 L N 2.872 124.096 121.223 0.003 0.000 2.479 3 L HA 0.347 4.686 4.340 -0.002 0.000 0.270 3 L C 0.929 177.754 176.870 -0.075 0.000 1.236 3 L CA -0.322 54.393 54.840 -0.208 0.000 0.823 3 L CB 0.266 42.131 42.059 -0.323 0.000 1.098 3 L HN 0.585 nan 8.230 nan 0.000 0.500 4 H N 0.182 119.195 119.070 -0.094 0.000 2.710 4 H HA 0.250 4.804 4.556 -0.002 0.000 0.361 4 H C 0.273 175.578 175.328 -0.038 0.000 1.175 4 H CA -0.108 55.916 56.048 -0.040 0.000 1.206 4 H CB 1.923 31.676 29.762 -0.014 0.000 1.750 4 H HN 0.531 nan 8.280 nan 0.000 0.553 5 K N 1.371 121.817 120.400 0.075 0.000 2.555 5 K HA -0.032 4.286 4.320 -0.002 0.000 0.193 5 K C 0.936 177.590 176.600 0.090 0.000 1.032 5 K CA 1.272 57.588 56.287 0.049 0.000 1.004 5 K CB 0.101 32.612 32.500 0.019 0.000 0.804 5 K HN 0.470 nan 8.250 nan 0.000 0.496 6 E N -0.731 119.556 120.200 0.145 0.000 2.676 6 E HA 0.126 4.475 4.350 -0.002 0.000 0.222 6 E C 0.927 177.624 176.600 0.162 0.000 0.968 6 E CA -0.004 56.468 56.400 0.119 0.000 1.090 6 E CB 0.830 30.587 29.700 0.095 0.000 1.066 6 E HN 0.626 nan 8.360 nan 0.000 0.496 7 R N -0.281 120.327 120.500 0.179 0.000 2.590 7 R HA 0.331 4.669 4.340 -0.002 0.000 0.410 7 R C -0.256 176.168 176.300 0.206 0.000 1.010 7 R CA -0.451 55.844 56.100 0.326 0.000 1.155 7 R CB 0.167 30.636 30.300 0.281 0.000 1.455 7 R HN -0.160 nan 8.270 nan 0.000 0.567 8 R N 1.731 122.253 120.500 0.037 0.000 2.540 8 R HA 0.083 4.421 4.340 -0.002 0.000 0.317 8 R C 1.314 177.526 176.300 -0.147 0.000 1.233 8 R CA -0.054 55.998 56.100 -0.081 0.000 1.003 8 R CB 0.175 30.423 30.300 -0.086 0.000 1.034 8 R HN 0.279 nan 8.270 nan 0.000 0.483 9 I N 2.079 122.530 120.570 -0.198 0.000 2.248 9 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 9 I C 1.895 177.859 176.117 -0.255 0.000 1.107 9 I CA 1.902 62.985 61.300 -0.361 0.000 1.373 9 I CB -0.035 37.825 38.000 -0.232 0.000 1.055 9 I HN 0.724 nan 8.210 nan 0.000 0.418 10 G N 0.214 108.922 108.800 -0.153 0.000 2.414 10 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.215 10 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.215 10 G C 1.757 176.595 174.900 -0.104 0.000 1.188 10 G CA 0.721 45.762 45.100 -0.099 0.000 0.783 10 G HN 0.358 nan 8.290 nan 0.000 0.537 11 R N -0.139 120.294 120.500 -0.111 0.000 2.091 11 R HA 0.026 4.365 4.340 -0.002 0.000 0.238 11 R C 2.552 178.785 176.300 -0.112 0.000 1.136 11 R CA 1.158 57.200 56.100 -0.097 0.000 0.959 11 R CB -0.314 29.935 30.300 -0.084 0.000 0.856 11 R HN 0.401 nan 8.270 nan 0.000 0.437 12 L N 0.182 121.304 121.223 -0.168 0.000 2.044 12 L HA -0.121 4.218 4.340 -0.002 0.000 0.205 12 L C 2.639 179.390 176.870 -0.198 0.000 1.075 12 L CA 1.451 56.166 54.840 -0.207 0.000 0.747 12 L CB -0.426 41.419 42.059 -0.357 0.000 0.903 12 L HN 0.324 nan 8.230 nan 0.000 0.435 13 S N -0.820 114.753 115.700 -0.211 0.000 2.399 13 S HA -0.122 4.347 4.470 -0.002 0.000 0.231 13 S C 1.850 176.415 174.600 -0.059 0.000 1.022 13 S CA 1.131 59.249 58.200 -0.137 0.000 0.983 13 S CB -0.707 62.427 63.200 -0.111 0.000 0.803 13 S HN 0.174 nan 8.310 nan 0.000 0.480 14 V N 1.869 121.755 119.914 -0.046 0.000 2.346 14 V HA 0.024 4.142 4.120 -0.002 0.000 0.244 14 V C 2.510 178.587 176.094 -0.029 0.000 1.037 14 V CA 1.372 63.672 62.300 -0.001 0.000 1.029 14 V CB -0.835 30.992 31.823 0.008 0.000 0.663 14 V HN 0.411 nan 8.190 nan 0.000 0.454 15 L N -0.409 120.781 121.223 -0.055 0.000 2.187 15 L HA -0.197 4.142 4.340 -0.002 0.000 0.213 15 L C 2.374 179.211 176.870 -0.056 0.000 1.100 15 L CA 1.219 56.024 54.840 -0.058 0.000 0.765 15 L CB -0.463 41.561 42.059 -0.058 0.000 0.904 15 L HN 0.375 nan 8.230 nan 0.000 0.437 16 L N -0.463 120.726 121.223 -0.058 0.000 2.007 16 L HA -0.172 4.167 4.340 -0.002 0.000 0.205 16 L C 2.203 179.048 176.870 -0.041 0.000 1.073 16 L CA 1.589 56.400 54.840 -0.049 0.000 0.744 16 L CB -0.575 41.450 42.059 -0.058 0.000 0.898 16 L HN 0.064 nan 8.230 nan 0.000 0.435 17 L N -0.659 120.545 121.223 -0.032 0.000 2.349 17 L HA -0.076 4.263 4.340 -0.002 0.000 0.220 17 L C 1.519 178.362 176.870 -0.045 0.000 1.130 17 L CA 1.537 56.368 54.840 -0.014 0.000 0.791 17 L CB -0.412 41.665 42.059 0.031 0.000 0.918 17 L HN 0.399 nan 8.230 nan 0.000 0.444 18 L N -0.607 120.558 121.223 -0.097 0.000 3.141 18 L HA 0.400 4.738 4.340 -0.002 0.000 0.267 18 L C -0.192 176.607 176.870 -0.119 0.000 1.281 18 L CA -0.107 54.613 54.840 -0.200 0.000 1.037 18 L CB -0.328 41.596 42.059 -0.225 0.000 1.407 18 L HN 0.190 nan 8.230 nan 0.000 0.566 19 N N -0.251 118.410 118.700 -0.065 0.000 2.647 19 N HA 0.469 5.207 4.740 -0.002 0.000 0.266 19 N C -0.821 174.675 175.510 -0.022 0.000 1.373 19 N CA 0.371 53.396 53.050 -0.041 0.000 0.807 19 N CB 2.087 40.553 38.487 -0.036 0.000 1.513 19 N HN -0.073 nan 8.380 nan 0.000 0.505 20 E N -0.217 119.974 120.200 -0.015 0.000 3.170 20 E HA 0.619 4.968 4.350 -0.002 0.000 0.212 20 E C -0.217 176.378 176.600 -0.008 0.000 1.143 20 E CA -0.667 55.728 56.400 -0.008 0.000 1.139 20 E CB 0.289 29.988 29.700 -0.002 0.000 1.346 20 E HN 0.734 nan 8.360 nan 0.000 0.432 27 V N 0.752 120.677 119.914 0.019 0.000 2.313 27 V HA -0.297 3.821 4.120 -0.002 0.000 0.253 27 V C 2.098 178.225 176.094 0.056 0.000 1.070 27 V CA 2.722 65.043 62.300 0.036 0.000 1.057 27 V CB -0.610 31.228 31.823 0.026 0.000 0.653 27 V HN 0.803 nan 8.190 nan 0.000 0.450 28 E N 0.538 120.765 120.200 0.044 0.000 2.016 28 E HA -0.126 4.223 4.350 -0.002 0.000 0.190 28 E C 2.654 179.290 176.600 0.060 0.000 0.985 28 E CA 1.704 58.132 56.400 0.047 0.000 0.802 28 E CB -0.619 29.099 29.700 0.031 0.000 0.762 28 E HN 0.775 nan 8.360 nan 0.000 0.448 29 E N 0.931 121.166 120.200 0.058 0.000 2.209 29 E HA -0.148 4.201 4.350 -0.002 0.000 0.196 29 E C 2.035 178.706 176.600 0.118 0.000 0.993 29 E CA 1.243 57.684 56.400 0.069 0.000 0.819 29 E CB -0.651 29.082 29.700 0.055 0.000 0.745 29 E HN 0.062 nan 8.360 nan 0.000 0.477 30 L N 0.573 121.884 121.223 0.146 0.000 2.068 30 L HA 0.045 4.384 4.340 -0.002 0.000 0.204 30 L C 2.359 179.425 176.870 0.325 0.000 1.076 30 L CA 2.079 57.086 54.840 0.278 0.000 0.753 30 L CB -0.174 41.981 42.059 0.160 0.000 0.910 30 L HN 0.390 nan 8.230 nan 0.000 0.439 31 E N -0.858 119.456 120.200 0.191 0.000 2.333 31 E HA -0.207 4.142 4.350 -0.002 0.000 0.198 31 E C 2.141 178.790 176.600 0.083 0.000 1.007 31 E CA 0.851 57.338 56.400 0.145 0.000 0.845 31 E CB -0.054 29.705 29.700 0.097 0.000 0.766 31 E HN 0.502 nan 8.360 nan 0.000 0.507 32 R N 1.152 121.696 120.500 0.073 0.000 2.275 32 R HA -0.019 4.320 4.340 -0.002 0.000 0.199 32 R C 0.254 176.547 176.300 -0.012 0.000 0.989 32 R CA 1.121 57.239 56.100 0.029 0.000 1.016 32 R CB -0.313 30.006 30.300 0.032 0.000 0.918 32 R HN 0.014 nan 8.270 nan 0.000 0.473 33 D N -0.917 119.467 120.400 -0.027 0.000 2.795 33 D HA 0.378 5.017 4.640 -0.002 0.000 0.335 33 D C 0.829 176.826 176.300 -0.505 0.000 1.262 33 D CA 0.359 54.247 54.000 -0.186 0.000 0.885 33 D CB 0.582 41.321 40.800 -0.102 0.000 1.047 33 D HN 0.311 nan 8.370 nan 0.000 0.500 34 G N 0.180 108.787 108.800 -0.323 0.000 2.205 34 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.269 34 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.269 34 G C -0.070 174.655 174.900 -0.291 0.000 0.977 34 G CA -0.085 44.804 45.100 -0.352 0.000 0.652 34 G HN 0.446 nan 8.290 nan 0.000 0.539 35 W N 0.698 122.018 121.300 0.034 0.000 2.331 35 W HA 0.621 5.280 4.660 -0.002 0.000 0.306 35 W C 0.519 177.062 176.519 0.041 0.000 1.162 35 W CA -0.565 56.805 57.345 0.041 0.000 1.232 35 W CB 0.833 30.314 29.460 0.035 0.000 1.235 35 W HN 0.359 nan 8.180 nan 0.000 0.479 36 K N 3.134 123.723 120.400 0.315 0.000 2.312 36 K HA 0.556 4.875 4.320 -0.002 0.000 0.287 36 K C -0.775 175.936 176.600 0.185 0.000 1.062 36 K CA -0.498 55.909 56.287 0.199 0.000 0.934 36 K CB 0.637 33.231 32.500 0.157 0.000 1.027 36 K HN 0.444 nan 8.250 nan 0.000 0.478 37 V N 0.781 120.777 119.914 0.138 0.000 2.715 37 V HA 0.684 4.803 4.120 -0.002 0.000 0.310 37 V C -0.257 175.883 176.094 0.077 0.000 1.054 37 V CA -1.120 61.238 62.300 0.098 0.000 0.928 37 V CB 1.545 33.418 31.823 0.083 0.000 1.007 37 V HN 1.037 nan 8.190 nan 0.000 0.437 38 C N 5.620 124.961 119.300 0.069 0.000 2.686 38 C HA 0.767 5.226 4.460 -0.002 0.000 0.318 38 C C -1.520 173.484 174.990 0.022 0.000 1.160 38 C CA -0.370 58.691 59.018 0.071 0.000 1.396 38 C CB 0.972 28.793 27.740 0.135 0.000 1.924 38 C HN 0.802 nan 8.230 nan 0.000 0.471 39 L N 4.469 125.658 121.223 -0.056 0.000 2.354 39 L HA 0.913 5.252 4.340 -0.002 0.000 0.269 39 L C 0.422 177.029 176.870 -0.438 0.000 1.005 39 L CA 0.250 54.970 54.840 -0.199 0.000 0.819 39 L CB 1.550 43.527 42.059 -0.136 0.000 1.311 39 L HN 1.056 nan 8.230 nan 0.000 0.423 40 G N 1.985 110.262 108.800 -0.873 0.000 2.698 40 G HA2 0.586 4.545 3.960 -0.002 0.000 0.293 40 G HA3 0.586 4.545 3.960 -0.002 0.000 0.293 40 G C -1.586 172.776 174.900 -0.897 0.000 1.437 40 G CA -0.501 43.811 45.100 -1.313 0.000 0.852 40 G HN 0.379 nan 8.290 nan 0.000 0.499 41 K N 0.350 120.487 120.400 -0.438 0.000 2.578 41 K HA 0.561 4.880 4.320 -0.002 0.000 0.250 41 K C -1.617 174.994 176.600 0.018 0.000 0.955 41 K CA -0.724 55.469 56.287 -0.156 0.000 0.825 41 K CB 2.751 35.183 32.500 -0.113 0.000 1.151 41 K HN 0.384 nan 8.250 nan 0.000 0.432 42 V N 1.722 121.709 119.914 0.121 0.000 2.588 42 V HA 0.772 4.890 4.120 -0.002 0.000 0.304 42 V C -0.777 175.343 176.094 0.043 0.000 1.042 42 V CA -0.314 62.058 62.300 0.119 0.000 0.877 42 V CB 1.762 33.701 31.823 0.194 0.000 0.996 42 V HN 0.823 nan 8.190 nan 0.000 0.425 43 G N 3.728 112.536 108.800 0.013 0.000 2.728 43 G HA2 0.620 4.579 3.960 -0.002 0.000 0.296 43 G HA3 0.620 4.579 3.960 -0.002 0.000 0.296 43 G C -0.777 174.116 174.900 -0.012 0.000 1.401 43 G CA -0.050 45.043 45.100 -0.011 0.000 1.007 43 G HN 0.965 nan 8.290 nan 0.000 0.527 44 S N 1.660 117.351 115.700 -0.016 0.000 2.720 44 S HA 0.647 5.116 4.470 -0.002 0.000 0.287 44 S C 0.390 174.984 174.600 -0.010 0.000 1.168 44 S CA -0.681 57.511 58.200 -0.012 0.000 0.832 44 S CB 1.822 65.013 63.200 -0.015 0.000 1.166 44 S HN 0.449 nan 8.310 nan 0.000 0.493 45 M N 1.215 120.818 119.600 0.005 0.000 2.300 45 M HA 0.353 4.832 4.480 -0.002 0.000 0.313 45 M C -1.262 175.055 176.300 0.028 0.000 0.988 45 M CA 0.083 55.387 55.300 0.006 0.000 1.012 45 M CB 0.327 32.930 32.600 0.006 0.000 1.586 45 M HN 0.460 nan 8.290 nan 0.000 0.562 46 D N -0.133 120.302 120.400 0.059 0.000 2.649 46 D HA 0.348 4.987 4.640 -0.002 0.000 0.249 46 D C 0.298 176.671 176.300 0.122 0.000 1.112 46 D CA -0.109 53.975 54.000 0.140 0.000 0.850 46 D CB 1.995 42.992 40.800 0.329 0.000 1.399 46 D HN 0.085 nan 8.370 nan 0.000 0.503 47 A N 1.984 124.867 122.820 0.105 0.000 1.969 47 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 47 A C 1.698 179.326 177.584 0.072 0.000 1.169 47 A CA 1.147 53.209 52.037 0.042 0.000 0.635 47 A CB -0.789 18.211 19.000 -0.000 0.000 0.810 47 A HN 0.730 nan 8.150 nan 0.000 0.445 48 H N -0.289 118.764 119.070 -0.028 0.000 2.491 48 H HA 0.056 4.611 4.556 -0.002 0.000 0.290 48 H C 1.384 176.704 175.328 -0.014 0.000 1.050 48 H CA 1.674 57.717 56.048 -0.009 0.000 1.309 48 H CB -0.261 29.503 29.762 0.003 0.000 1.392 48 H HN 0.475 nan 8.280 nan 0.000 0.554 49 K N 0.247 120.403 120.400 -0.406 0.000 2.262 49 K HA 0.090 4.409 4.320 -0.002 0.000 0.200 49 K C 2.306 178.806 176.600 -0.168 0.000 1.049 49 K CA 0.685 56.755 56.287 -0.362 0.000 0.979 49 K CB 0.570 32.892 32.500 -0.297 0.000 0.773 49 K HN 0.048 nan 8.250 nan 0.000 0.474 50 V N 1.472 121.316 119.914 -0.116 0.000 2.379 50 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 50 V C 2.021 178.004 176.094 -0.185 0.000 1.044 50 V CA 1.513 63.740 62.300 -0.121 0.000 1.036 50 V CB -0.334 31.433 31.823 -0.094 0.000 0.664 50 V HN 0.242 nan 8.190 nan 0.000 0.453 51 I N 0.694 121.176 120.570 -0.146 0.000 2.315 51 I HA -0.194 3.975 4.170 -0.002 0.000 0.248 51 I C 2.632 178.680 176.117 -0.115 0.000 1.117 51 I CA 1.440 62.654 61.300 -0.143 0.000 1.404 51 I CB -0.548 37.411 38.000 -0.069 0.000 1.071 51 I HN 0.264 nan 8.210 nan 0.000 0.419 52 A N 0.686 123.445 122.820 -0.102 0.000 1.930 52 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 52 A C 2.540 180.076 177.584 -0.080 0.000 1.175 52 A CA 1.628 53.616 52.037 -0.081 0.000 0.627 52 A CB -0.737 18.198 19.000 -0.109 0.000 0.815 52 A HN 0.405 nan 8.150 nan 0.000 0.443 53 A N -0.060 122.699 122.820 -0.102 0.000 1.898 53 A HA -0.052 4.266 4.320 -0.002 0.000 0.216 53 A C 2.100 179.622 177.584 -0.104 0.000 1.181 53 A CA 1.486 53.497 52.037 -0.043 0.000 0.620 53 A CB -0.567 18.447 19.000 0.022 0.000 0.819 53 A HN 0.474 nan 8.150 nan 0.000 0.442 54 I N -0.656 119.673 120.570 -0.403 0.000 2.252 54 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 54 I C 2.571 178.578 176.117 -0.182 0.000 1.102 54 I CA 1.702 62.647 61.300 -0.590 0.000 1.385 54 I CB -0.239 37.323 38.000 -0.729 0.000 1.064 54 I HN 0.517 nan 8.210 nan 0.000 0.414 55 E N 0.426 120.559 120.200 -0.112 0.000 2.051 55 E HA -0.227 4.122 4.350 -0.002 0.000 0.192 55 E C 2.104 178.710 176.600 0.011 0.000 0.991 55 E CA 1.903 58.288 56.400 -0.025 0.000 0.799 55 E CB 0.047 29.748 29.700 0.002 0.000 0.748 55 E HN 0.374 nan 8.360 nan 0.000 0.449 56 T N 0.447 115.009 114.554 0.013 0.000 2.708 56 T HA -0.139 4.210 4.350 -0.002 0.000 0.266 56 T C 1.803 176.544 174.700 0.068 0.000 1.037 56 T CA 1.421 63.544 62.100 0.038 0.000 1.146 56 T CB -0.299 68.589 68.868 0.034 0.000 0.865 56 T HN 0.345 nan 8.240 nan 0.000 0.435 57 A N 0.962 123.850 122.820 0.113 0.000 1.933 57 A HA -0.076 4.243 4.320 -0.002 0.000 0.218 57 A C 2.556 180.221 177.584 0.136 0.000 1.175 57 A CA 1.934 54.073 52.037 0.171 0.000 0.628 57 A CB -0.627 18.598 19.000 0.376 0.000 0.814 57 A HN 0.459 nan 8.150 nan 0.000 0.444 58 S N -0.485 115.279 115.700 0.107 0.000 2.414 58 S HA -0.042 4.426 4.470 -0.002 0.000 0.227 58 S C 1.832 176.473 174.600 0.067 0.000 1.022 58 S CA 1.186 59.437 58.200 0.086 0.000 0.958 58 S CB -0.085 63.152 63.200 0.062 0.000 0.797 58 S HN 0.633 nan 8.310 nan 0.000 0.493 59 K N 1.590 122.024 120.400 0.057 0.000 2.167 59 K HA 0.011 4.330 4.320 -0.002 0.000 0.203 59 K C 2.567 179.196 176.600 0.048 0.000 1.052 59 K CA 1.154 57.470 56.287 0.049 0.000 0.956 59 K CB -0.234 32.291 32.500 0.043 0.000 0.735 59 K HN 0.346 nan 8.250 nan 0.000 0.451 60 K N 1.674 122.106 120.400 0.053 0.000 1.964 60 K HA -0.056 4.263 4.320 -0.002 0.000 0.218 60 K C 1.324 177.954 176.600 0.049 0.000 1.043 60 K CA 1.612 57.929 56.287 0.049 0.000 0.966 60 K CB -1.318 31.213 32.500 0.052 0.000 0.739 60 K HN 0.377 nan 8.250 nan 0.000 0.443 61 S N -0.239 115.495 115.700 0.058 0.000 2.568 61 S HA 0.383 4.852 4.470 -0.002 0.000 0.282 61 S C 1.316 175.951 174.600 0.059 0.000 1.338 61 S CA -0.324 57.910 58.200 0.056 0.000 1.045 61 S CB 1.087 64.324 63.200 0.062 0.000 0.873 61 S HN 0.853 nan 8.310 nan 0.000 0.516 62 G N 0.936 109.769 108.800 0.055 0.000 3.229 62 G HA2 0.139 4.098 3.960 -0.002 0.000 0.214 62 G HA3 0.139 4.098 3.960 -0.002 0.000 0.214 62 G C 0.753 175.692 174.900 0.065 0.000 1.256 62 G CA -0.042 45.090 45.100 0.055 0.000 1.042 62 G HN 0.606 nan 8.290 nan 0.000 0.497 63 V N 0.509 120.467 119.914 0.074 0.000 2.307 63 V HA 0.042 4.160 4.120 -0.002 0.000 0.245 63 V C 1.356 177.495 176.094 0.076 0.000 1.045 63 V CA 1.660 64.011 62.300 0.086 0.000 1.024 63 V CB -0.540 31.340 31.823 0.095 0.000 0.651 63 V HN 0.605 nan 8.190 nan 0.000 0.449 64 I N -2.249 118.359 120.570 0.064 0.000 2.740 64 I HA 0.631 4.800 4.170 -0.002 0.000 0.303 64 I C -0.687 175.458 176.117 0.047 0.000 1.044 64 I CA -1.255 60.077 61.300 0.053 0.000 1.064 64 I CB 1.727 39.755 38.000 0.047 0.000 1.249 64 I HN -0.105 nan 8.210 nan 0.000 0.433 65 Q N 3.048 122.873 119.800 0.041 0.000 2.244 65 Q HA 0.191 4.530 4.340 -0.002 0.000 0.278 65 Q C 0.719 176.744 176.000 0.042 0.000 1.093 65 Q CA 0.197 56.023 55.803 0.038 0.000 0.916 65 Q CB 0.865 29.623 28.738 0.034 0.000 1.159 65 Q HN 0.711 nan 8.270 nan 0.000 0.384 66 S N 1.446 117.169 115.700 0.039 0.000 2.555 66 S HA -0.003 4.466 4.470 -0.002 0.000 0.230 66 S C 0.684 175.308 174.600 0.040 0.000 0.978 66 S CA 0.836 59.059 58.200 0.040 0.000 0.934 66 S CB -0.010 63.211 63.200 0.035 0.000 0.766 66 S HN 0.723 nan 8.310 nan 0.000 0.533 67 E N 0.480 120.704 120.200 0.040 0.000 2.212 67 E HA 0.615 4.963 4.350 -0.002 0.000 0.268 67 E C 0.177 176.809 176.600 0.053 0.000 0.902 67 E CA -0.572 55.852 56.400 0.041 0.000 0.779 67 E CB 0.813 30.531 29.700 0.031 0.000 1.172 67 E HN 0.595 nan 8.360 nan 0.000 0.409 68 G N -0.490 108.348 108.800 0.064 0.000 2.756 68 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.678 68 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.678 68 G C 0.175 175.172 174.900 0.162 0.000 1.349 68 G CA 0.233 45.388 45.100 0.091 0.000 0.847 68 G HN 1.508 nan 8.290 nan 0.000 0.548 69 Y N 0.880 121.185 120.300 0.009 0.000 2.353 69 Y HA 0.198 4.747 4.550 -0.002 0.000 0.294 69 Y C 2.928 178.857 175.900 0.049 0.000 1.135 69 Y CA 1.848 59.962 58.100 0.022 0.000 1.176 69 Y CB -0.563 37.897 38.460 0.000 0.000 1.124 69 Y HN 0.784 nan 8.280 nan 0.000 0.537 70 R N 0.669 121.147 120.500 -0.037 0.000 2.196 70 R HA -0.351 3.988 4.340 -0.002 0.000 0.244 70 R C 2.116 178.361 176.300 -0.091 0.000 1.121 70 R CA 3.368 59.393 56.100 -0.126 0.000 0.930 70 R CB -0.677 29.591 30.300 -0.053 0.000 0.890 70 R HN 0.519 nan 8.270 nan 0.000 0.435 71 E N -0.286 119.897 120.200 -0.029 0.000 2.106 71 E HA -0.122 4.227 4.350 -0.002 0.000 0.192 71 E C 1.805 178.406 176.600 0.001 0.000 0.984 71 E CA 1.363 57.755 56.400 -0.013 0.000 0.806 71 E CB -0.771 28.937 29.700 0.013 0.000 0.750 71 E HN 0.549 nan 8.360 nan 0.000 0.458 72 S N -0.892 114.824 115.700 0.025 0.000 2.406 72 S HA -0.194 4.275 4.470 -0.002 0.000 0.228 72 S C 2.064 176.680 174.600 0.027 0.000 1.020 72 S CA 1.187 59.422 58.200 0.058 0.000 0.965 72 S CB -0.452 62.830 63.200 0.136 0.000 0.798 72 S HN 0.759 nan 8.310 nan 0.000 0.488 73 H N 0.731 119.663 119.070 -0.231 0.000 2.389 73 H HA 0.056 4.610 4.556 -0.002 0.000 0.299 73 H C 2.149 177.466 175.328 -0.020 0.000 1.081 73 H CA 1.424 57.300 56.048 -0.286 0.000 1.345 73 H CB -0.321 29.010 29.762 -0.718 0.000 1.393 73 H HN 0.508 nan 8.280 nan 0.000 0.520 74 A N 0.971 123.782 122.820 -0.015 0.000 1.930 74 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 74 A C 2.481 180.044 177.584 -0.035 0.000 1.175 74 A CA 1.195 53.190 52.037 -0.070 0.000 0.627 74 A CB -0.642 18.276 19.000 -0.135 0.000 0.815 74 A HN 0.420 nan 8.150 nan 0.000 0.443 75 L N -1.943 119.273 121.223 -0.011 0.000 2.072 75 L HA -0.044 4.295 4.340 -0.002 0.000 0.205 75 L C 2.262 179.117 176.870 -0.024 0.000 1.079 75 L CA 1.998 56.835 54.840 -0.005 0.000 0.752 75 L CB -0.701 41.364 42.059 0.009 0.000 0.906 75 L HN 0.490 nan 8.230 nan 0.000 0.436 76 Y N -0.290 119.919 120.300 -0.152 0.000 2.097 76 Y HA -0.306 4.243 4.550 -0.002 0.000 0.282 76 Y C 2.708 178.457 175.900 -0.251 0.000 1.152 76 Y CA 2.282 60.245 58.100 -0.228 0.000 1.136 76 Y CB -0.394 37.874 38.460 -0.320 0.000 0.975 76 Y HN 0.328 nan 8.280 nan 0.000 0.498 77 H N -0.664 118.355 119.070 -0.084 0.000 2.456 77 H HA -0.055 4.500 4.556 -0.002 0.000 0.296 77 H C 2.243 177.500 175.328 -0.118 0.000 1.079 77 H CA 1.052 57.025 56.048 -0.125 0.000 1.322 77 H CB -0.410 29.280 29.762 -0.121 0.000 1.388 77 H HN 0.529 nan 8.280 nan 0.000 0.538 78 A N 0.507 123.327 122.820 -0.000 0.000 1.968 78 A HA -0.105 4.213 4.320 -0.002 0.000 0.217 78 A C 2.506 180.059 177.584 -0.051 0.000 1.169 78 A CA 1.633 53.673 52.037 0.004 0.000 0.638 78 A CB -0.500 18.512 19.000 0.019 0.000 0.812 78 A HN 0.328 nan 8.150 nan 0.000 0.446 79 T N -0.083 114.381 114.554 -0.150 0.000 2.851 79 T HA -0.063 4.286 4.350 -0.002 0.000 0.262 79 T C 1.989 176.551 174.700 -0.229 0.000 1.043 79 T CA 1.311 63.286 62.100 -0.208 0.000 1.140 79 T CB -0.222 68.469 68.868 -0.295 0.000 0.872 79 T HN 0.275 nan 8.240 nan 0.000 0.446 80 M N 1.380 120.785 119.600 -0.325 0.000 2.108 80 M HA -0.077 4.402 4.480 -0.002 0.000 0.261 80 M C 2.227 178.514 176.300 -0.022 0.000 1.066 80 M CA 1.541 56.690 55.300 -0.252 0.000 1.107 80 M CB -0.911 31.529 32.600 -0.267 0.000 1.356 80 M HN 0.375 nan 8.290 nan 0.000 0.406 81 E N -0.074 120.166 120.200 0.066 0.000 2.106 81 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 81 E C 2.031 178.723 176.600 0.153 0.000 0.984 81 E CA 1.161 57.672 56.400 0.185 0.000 0.806 81 E CB 0.003 29.770 29.700 0.111 0.000 0.750 81 E HN 0.490 nan 8.360 nan 0.000 0.458 82 A N 0.966 123.823 122.820 0.060 0.000 1.929 82 A HA -0.079 4.240 4.320 -0.002 0.000 0.216 82 A C 2.089 179.700 177.584 0.045 0.000 1.176 82 A CA 0.653 52.724 52.037 0.057 0.000 0.628 82 A CB -0.446 18.568 19.000 0.022 0.000 0.816 82 A HN 0.139 nan 8.150 nan 0.000 0.444 83 L N -1.156 120.051 121.223 -0.026 0.000 2.450 83 L HA -0.173 4.166 4.340 -0.002 0.000 0.224 83 L C 2.267 179.096 176.870 -0.068 0.000 1.149 83 L CA 0.887 55.684 54.840 -0.072 0.000 0.816 83 L CB -0.533 41.436 42.059 -0.150 0.000 0.932 83 L HN 0.516 nan 8.230 nan 0.000 0.449 84 H N -0.765 118.307 119.070 0.003 0.000 2.299 84 H HA -0.094 4.461 4.556 -0.002 0.000 0.302 84 H C 2.273 177.624 175.328 0.040 0.000 1.078 84 H CA 1.536 57.595 56.048 0.019 0.000 1.323 84 H CB -0.181 29.594 29.762 0.021 0.000 1.381 84 H HN 0.292 nan 8.280 nan 0.000 0.498 85 G N -0.233 108.682 108.800 0.191 0.000 2.448 85 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.219 85 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.219 85 G C 1.696 176.683 174.900 0.145 0.000 1.127 85 G CA 1.142 46.337 45.100 0.159 0.000 0.766 85 G HN 0.243 nan 8.290 nan 0.000 0.552 86 V N 1.342 121.318 119.914 0.104 0.000 2.323 86 V HA -0.131 3.988 4.120 -0.002 0.000 0.244 86 V C 3.219 179.340 176.094 0.045 0.000 1.041 86 V CA 2.444 64.781 62.300 0.062 0.000 1.025 86 V CB -0.671 31.160 31.823 0.013 0.000 0.656 86 V HN 0.625 nan 8.190 nan 0.000 0.451 87 T N -3.041 111.527 114.554 0.023 0.000 3.044 87 T HA 0.053 4.402 4.350 -0.002 0.000 0.255 87 T C 0.971 175.697 174.700 0.042 0.000 1.073 87 T CA 0.012 62.117 62.100 0.008 0.000 1.125 87 T CB -0.143 68.700 68.868 -0.043 0.000 0.908 87 T HN 0.364 nan 8.240 nan 0.000 0.480 88 R N 1.285 121.831 120.500 0.075 0.000 3.146 88 R HA -0.106 4.232 4.340 -0.002 0.000 0.250 88 R C 1.035 177.384 176.300 0.082 0.000 0.912 88 R CA 0.267 56.424 56.100 0.096 0.000 0.633 88 R CB -1.788 28.566 30.300 0.091 0.000 1.180 88 R HN 0.863 nan 8.270 nan 0.000 0.464 89 G N -0.730 108.129 108.800 0.097 0.000 3.038 89 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.197 89 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.197 89 G C -0.783 174.146 174.900 0.049 0.000 1.925 89 G CA -0.216 44.931 45.100 0.079 0.000 1.405 89 G HN 0.226 nan 8.290 nan 0.000 0.524 90 E N 0.878 121.089 120.200 0.019 0.000 2.155 90 E HA 0.458 4.807 4.350 -0.002 0.000 0.264 90 E C -0.326 176.252 176.600 -0.037 0.000 0.886 90 E CA -0.654 55.743 56.400 -0.005 0.000 0.752 90 E CB 1.579 31.280 29.700 0.002 0.000 1.133 90 E HN 0.426 nan 8.360 nan 0.000 0.414 91 M N 4.816 124.373 119.600 -0.072 0.000 3.709 91 M HA 0.152 4.631 4.480 -0.002 0.000 0.197 91 M C -1.179 175.085 176.300 -0.060 0.000 1.511 91 M CA 0.377 55.617 55.300 -0.101 0.000 1.688 91 M CB -0.494 32.011 32.600 -0.159 0.000 1.109 91 M HN 0.293 nan 8.290 nan 0.000 0.561 92 L N 0.782 121.980 121.223 -0.042 0.000 2.422 92 L HA 0.476 4.814 4.340 -0.002 0.000 0.264 92 L C -0.265 176.590 176.870 -0.025 0.000 0.984 92 L CA -0.684 54.139 54.840 -0.029 0.000 0.819 92 L CB 2.280 44.325 42.059 -0.022 0.000 1.330 92 L HN 0.431 nan 8.230 nan 0.000 0.410 93 L N 0.731 121.941 121.223 -0.021 0.000 3.260 93 L HA 0.374 4.712 4.340 -0.002 0.000 0.171 93 L C 2.077 178.935 176.870 -0.019 0.000 1.315 93 L CA 0.699 55.526 54.840 -0.022 0.000 0.886 93 L CB -0.634 41.413 42.059 -0.020 0.000 1.431 93 L HN 0.787 nan 8.230 nan 0.000 0.583 94 G N -0.403 108.389 108.800 -0.013 0.000 2.422 94 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.218 94 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.218 94 G C 1.584 176.476 174.900 -0.014 0.000 1.140 94 G CA 1.017 46.110 45.100 -0.012 0.000 0.775 94 G HN 0.304 nan 8.290 nan 0.000 0.545 95 S N 0.147 115.838 115.700 -0.016 0.000 2.419 95 S HA 0.068 4.536 4.470 -0.002 0.000 0.233 95 S C 1.692 176.283 174.600 -0.014 0.000 1.016 95 S CA 0.486 58.675 58.200 -0.017 0.000 0.974 95 S CB -0.077 63.110 63.200 -0.022 0.000 0.786 95 S HN 0.277 nan 8.310 nan 0.000 0.492 96 L N 1.151 122.365 121.223 -0.014 0.000 2.872 96 L HA 0.403 4.742 4.340 -0.002 0.000 0.245 96 L C 0.093 176.955 176.870 -0.014 0.000 1.211 96 L CA -0.174 54.658 54.840 -0.012 0.000 1.013 96 L CB 0.028 42.081 42.059 -0.010 0.000 1.326 96 L HN 0.169 nan 8.230 nan 0.000 0.525 97 L N 1.894 123.108 121.223 -0.015 0.000 3.677 97 L HA -0.262 4.077 4.340 -0.002 0.000 0.464 97 L C 0.212 177.068 176.870 -0.024 0.000 1.278 97 L CA 0.708 55.538 54.840 -0.017 0.000 0.806 97 L CB -0.701 41.350 42.059 -0.014 0.000 1.610 97 L HN 0.594 nan 8.230 nan 0.000 0.867 98 R N -1.151 119.332 120.500 -0.029 0.000 2.774 98 R HA 0.869 5.208 4.340 -0.002 0.000 0.272 98 R C -0.833 175.441 176.300 -0.043 0.000 1.000 98 R CA -0.400 55.674 56.100 -0.043 0.000 0.906 98 R CB 2.082 32.351 30.300 -0.052 0.000 1.227 98 R HN 0.050 nan 8.270 nan 0.000 0.468 99 T N 0.393 114.914 114.554 -0.055 0.000 2.883 99 T HA 0.600 4.949 4.350 -0.002 0.000 0.296 99 T C -1.163 173.496 174.700 -0.068 0.000 1.117 99 T CA -0.556 61.514 62.100 -0.050 0.000 1.006 99 T CB 1.788 70.631 68.868 -0.041 0.000 1.191 99 T HN 0.610 nan 8.240 nan 0.000 0.508 100 V N 0.246 120.123 119.914 -0.061 0.000 2.769 100 V HA 0.989 5.107 4.120 -0.002 0.000 0.312 100 V C 0.224 176.274 176.094 -0.074 0.000 1.061 100 V CA -0.803 61.451 62.300 -0.077 0.000 0.931 100 V CB 1.674 33.457 31.823 -0.068 0.000 1.010 100 V HN 1.104 nan 8.190 nan 0.000 0.433 101 G N 3.726 112.465 108.800 -0.102 0.000 3.039 101 G HA2 0.626 4.585 3.960 -0.002 0.000 0.329 101 G HA3 0.626 4.585 3.960 -0.002 0.000 0.329 101 G C -0.920 173.903 174.900 -0.129 0.000 1.361 101 G CA -0.449 44.592 45.100 -0.099 0.000 1.088 101 G HN 0.691 nan 8.290 nan 0.000 0.501 102 L N 1.491 122.669 121.223 -0.074 0.000 2.325 102 L HA 0.599 4.937 4.340 -0.002 0.000 0.278 102 L C 0.505 177.368 176.870 -0.012 0.000 1.023 102 L CA -0.943 53.864 54.840 -0.056 0.000 0.811 102 L CB 2.250 44.319 42.059 0.016 0.000 1.249 102 L HN 0.296 nan 8.230 nan 0.000 0.431 103 R N 2.222 122.707 120.500 -0.024 0.000 2.474 103 R HA 0.609 4.948 4.340 -0.002 0.000 0.295 103 R C -1.245 175.109 176.300 0.090 0.000 0.980 103 R CA -0.497 55.591 56.100 -0.020 0.000 0.934 103 R CB 1.570 31.882 30.300 0.019 0.000 1.101 103 R HN 0.464 nan 8.270 nan 0.000 0.469 104 F N -0.224 119.728 119.950 0.002 0.000 2.565 104 F HA 0.837 5.363 4.527 -0.002 0.000 0.313 104 F C -1.117 174.689 175.800 0.009 0.000 1.091 104 F CA -1.164 56.840 58.000 0.007 0.000 0.915 104 F CB 1.747 40.744 39.000 -0.005 0.000 1.208 104 F HN 0.468 nan 8.300 nan 0.000 0.453 105 A N 2.567 125.515 122.820 0.214 0.000 2.371 105 A HA 0.833 5.152 4.320 -0.002 0.000 0.311 105 A C -1.733 175.940 177.584 0.149 0.000 1.068 105 A CA -0.895 51.213 52.037 0.119 0.000 0.744 105 A CB 1.795 20.817 19.000 0.036 0.000 1.239 105 A HN 0.864 nan 8.150 nan 0.000 0.435 106 V N 3.172 123.162 119.914 0.126 0.000 2.447 106 V HA 0.396 4.515 4.120 -0.002 0.000 0.292 106 V C -1.021 175.111 176.094 0.063 0.000 1.021 106 V CA -0.287 62.075 62.300 0.104 0.000 0.850 106 V CB 1.085 32.990 31.823 0.137 0.000 1.005 106 V HN 0.752 nan 8.190 nan 0.000 0.426 107 L N 5.015 126.250 121.223 0.019 0.000 2.317 107 L HA 0.675 5.013 4.340 -0.002 0.000 0.281 107 L C 0.085 177.028 176.870 0.123 0.000 1.024 107 L CA -0.013 54.828 54.840 0.002 0.000 0.810 107 L CB 1.562 43.463 42.059 -0.263 0.000 1.240 107 L HN 0.585 nan 8.230 nan 0.000 0.427 108 R N 1.711 122.365 120.500 0.256 0.000 2.686 108 R HA 0.837 5.176 4.340 -0.002 0.000 0.286 108 R C -0.701 175.904 176.300 0.507 0.000 0.969 108 R CA -0.209 56.082 56.100 0.318 0.000 0.898 108 R CB 1.965 32.392 30.300 0.211 0.000 1.183 108 R HN 0.799 nan 8.270 nan 0.000 0.456 109 G N 1.920 111.013 108.800 0.488 0.000 2.359 109 G HA2 -0.075 3.883 3.960 -0.002 0.000 0.293 109 G HA3 -0.075 3.883 3.960 -0.002 0.000 0.293 109 G C -1.916 173.236 174.900 0.420 0.000 1.300 109 G CA -0.900 44.419 45.100 0.366 0.000 0.888 109 G HN 0.501 nan 8.290 nan 0.000 0.541 110 N N 1.079 119.889 118.700 0.182 0.000 2.439 110 N HA 0.510 5.249 4.740 -0.002 0.000 0.249 110 N C -1.481 174.144 175.510 0.192 0.000 1.003 110 N CA -1.927 51.284 53.050 0.268 0.000 0.942 110 N CB 1.987 40.586 38.487 0.186 0.000 1.115 110 N HN 0.181 nan 8.380 nan 0.000 0.505 111 P HA 0.131 nan 4.420 nan 0.000 0.257 111 P C -0.659 176.484 177.300 -0.262 0.000 1.241 111 P CA 0.426 63.511 63.100 -0.025 0.000 0.816 111 P CB 0.175 31.721 31.700 -0.257 0.000 1.150 112 Y N -0.762 119.547 120.300 0.015 0.000 2.488 112 Y HA 0.510 5.059 4.550 -0.002 0.000 0.325 112 Y C 2.373 178.302 175.900 0.048 0.000 1.204 112 Y CA -0.212 57.894 58.100 0.010 0.000 1.229 112 Y CB 0.113 38.558 38.460 -0.024 0.000 1.274 112 Y HN -0.264 nan 8.280 nan 0.000 0.493 113 E N 0.107 120.446 120.200 0.231 0.000 2.072 113 E HA -0.047 4.302 4.350 -0.002 0.000 0.191 113 E C 0.726 177.394 176.600 0.113 0.000 0.985 113 E CA 1.242 57.731 56.400 0.149 0.000 0.801 113 E CB -0.525 29.272 29.700 0.162 0.000 0.750 113 E HN 0.506 nan 8.360 nan 0.000 0.452 114 S N 1.483 117.259 115.700 0.126 0.000 2.516 114 S HA 0.128 4.597 4.470 -0.002 0.000 0.282 114 S C 0.757 175.415 174.600 0.096 0.000 1.286 114 S CA -0.331 57.921 58.200 0.087 0.000 1.066 114 S CB 1.115 64.354 63.200 0.064 0.000 0.884 114 S HN 0.424 nan 8.310 nan 0.000 0.491 115 E N 2.300 122.539 120.200 0.065 0.000 2.338 115 E HA -0.113 4.235 4.350 -0.002 0.000 0.197 115 E C 1.971 178.612 176.600 0.068 0.000 1.007 115 E CA 0.651 57.087 56.400 0.061 0.000 0.849 115 E CB -0.175 29.546 29.700 0.034 0.000 0.774 115 E HN 0.755 nan 8.360 nan 0.000 0.506 116 A N 0.835 123.690 122.820 0.059 0.000 2.066 116 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 116 A C 1.939 179.564 177.584 0.069 0.000 1.157 116 A CA 0.908 52.974 52.037 0.048 0.000 0.670 116 A CB -0.112 18.905 19.000 0.028 0.000 0.804 116 A HN -0.000 nan 8.150 nan 0.000 0.453 117 E N -0.464 119.802 120.200 0.111 0.000 2.204 117 E HA 0.221 4.570 4.350 -0.002 0.000 0.195 117 E C 1.321 178.093 176.600 0.287 0.000 0.990 117 E CA 0.798 57.311 56.400 0.189 0.000 0.821 117 E CB -0.467 29.351 29.700 0.197 0.000 0.750 117 E HN 0.790 nan 8.360 nan 0.000 0.477 118 G N 0.313 109.249 108.800 0.228 0.000 2.796 118 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.226 118 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.226 118 G C -0.849 174.232 174.900 0.303 0.000 1.381 118 G CA -0.251 44.959 45.100 0.183 0.000 0.867 118 G HN 0.136 nan 8.290 nan 0.000 0.552 119 D N -0.318 120.199 120.400 0.194 0.000 2.382 119 D HA 0.484 5.123 4.640 -0.002 0.000 0.245 119 D C -0.084 176.359 176.300 0.239 0.000 1.120 119 D CA 0.675 54.830 54.000 0.259 0.000 0.890 119 D CB 0.631 41.527 40.800 0.160 0.000 1.201 119 D HN 0.396 nan 8.370 nan 0.000 0.433 120 W N 0.996 122.430 121.300 0.223 0.000 2.799 120 W HA 0.562 5.221 4.660 -0.001 0.000 0.349 120 W C -0.213 176.409 176.519 0.170 0.000 1.100 120 W CA -0.828 56.646 57.345 0.214 0.000 1.174 120 W CB 1.204 30.825 29.460 0.268 0.000 1.427 120 W HN 0.112 nan 8.180 nan 0.000 0.547 121 I N 2.311 123.082 120.570 0.334 0.000 2.465 121 I HA 0.714 4.883 4.170 -0.002 0.000 0.291 121 I C -0.796 175.432 176.117 0.185 0.000 1.014 121 I CA -0.741 60.683 61.300 0.206 0.000 1.093 121 I CB 1.078 39.145 38.000 0.111 0.000 1.267 121 I HN 0.485 nan 8.210 nan 0.000 0.431 122 A N 7.452 130.344 122.820 0.121 0.000 2.310 122 A HA 0.660 4.979 4.320 -0.002 0.000 0.304 122 A C -1.239 176.379 177.584 0.056 0.000 1.231 122 A CA -0.458 51.625 52.037 0.077 0.000 0.799 122 A CB 1.115 20.127 19.000 0.021 0.000 1.162 122 A HN 0.430 nan 8.150 nan 0.000 0.486 123 V N 2.729 122.679 119.914 0.059 0.000 2.350 123 V HA 0.421 4.540 4.120 -0.002 0.000 0.276 123 V C 0.317 176.454 176.094 0.072 0.000 1.028 123 V CA -0.162 62.171 62.300 0.056 0.000 0.860 123 V CB 1.181 33.012 31.823 0.012 0.000 0.990 123 V HN 0.851 nan 8.190 nan 0.000 0.453 124 S N 6.149 121.909 115.700 0.101 0.000 2.509 124 S HA 0.778 5.246 4.470 -0.002 0.000 0.297 124 S C -0.546 174.151 174.600 0.161 0.000 1.118 124 S CA -0.552 57.724 58.200 0.126 0.000 1.074 124 S CB 1.264 64.531 63.200 0.112 0.000 1.038 124 S HN 0.525 nan 8.310 nan 0.000 0.498 125 L N 3.571 124.890 121.223 0.160 0.000 2.406 125 L HA 0.558 4.896 4.340 -0.002 0.000 0.272 125 L C -1.321 175.596 176.870 0.078 0.000 0.980 125 L CA -0.746 54.172 54.840 0.129 0.000 0.831 125 L CB 1.319 43.424 42.059 0.076 0.000 1.253 125 L HN 0.702 nan 8.230 nan 0.000 0.406 126 Y N 2.606 122.820 120.300 -0.143 0.000 2.512 126 Y HA 0.878 5.427 4.550 -0.002 0.000 0.348 126 Y C 0.068 175.809 175.900 -0.265 0.000 0.990 126 Y CA 0.057 57.916 58.100 -0.401 0.000 1.033 126 Y CB 2.354 40.553 38.460 -0.436 0.000 1.259 126 Y HN 0.639 nan 8.280 nan 0.000 0.461 127 G N 1.693 109.729 108.800 -1.272 0.000 2.553 127 G HA2 0.344 4.303 3.960 -0.002 0.000 0.106 127 G HA3 0.344 4.303 3.960 -0.002 0.000 0.106 127 G C -1.093 173.412 174.900 -0.659 0.000 1.126 127 G CA -0.172 44.352 45.100 -0.959 0.000 1.075 127 G HN 1.123 nan 8.290 nan 0.000 0.472 128 T N -1.364 112.972 114.554 -0.363 0.000 2.876 128 T HA 0.768 5.117 4.350 -0.002 0.000 0.289 128 T C -0.829 173.756 174.700 -0.192 0.000 1.014 128 T CA -0.486 61.469 62.100 -0.242 0.000 0.986 128 T CB 2.253 71.011 68.868 -0.184 0.000 1.021 128 T HN 1.160 nan 8.240 nan 0.000 0.458 129 I N 1.233 121.681 120.570 -0.204 0.000 2.582 129 I HA 0.740 4.909 4.170 -0.002 0.000 0.292 129 I C 0.020 175.962 176.117 -0.292 0.000 1.066 129 I CA -0.075 61.099 61.300 -0.210 0.000 1.053 129 I CB 1.516 39.413 38.000 -0.172 0.000 1.241 129 I HN 1.183 nan 8.210 nan 0.000 0.421 130 G N 4.185 112.865 108.800 -0.199 0.000 2.335 130 G HA2 0.526 4.485 3.960 -0.002 0.000 0.291 130 G HA3 0.526 4.485 3.960 -0.002 0.000 0.291 130 G C -1.418 173.420 174.900 -0.102 0.000 1.261 130 G CA -0.178 44.816 45.100 -0.177 0.000 0.871 130 G HN 0.873 nan 8.290 nan 0.000 0.491 131 A N 0.090 122.864 122.820 -0.076 0.000 2.448 131 A HA 0.592 4.910 4.320 -0.002 0.000 0.239 131 A C -0.927 176.630 177.584 -0.045 0.000 1.080 131 A CA -0.014 51.994 52.037 -0.049 0.000 0.779 131 A CB -0.033 18.946 19.000 -0.035 0.000 1.026 131 A HN 0.343 nan 8.150 nan 0.000 0.499 132 P HA -0.045 nan 4.420 nan 0.000 0.228 132 P C 0.067 177.351 177.300 -0.027 0.000 1.151 132 P CA 0.782 63.864 63.100 -0.029 0.000 0.770 132 P CB -0.187 31.500 31.700 -0.022 0.000 0.786 133 I N -1.513 119.041 120.570 -0.026 0.000 3.079 133 I HA 0.130 4.299 4.170 -0.002 0.000 0.295 133 I C 2.059 178.160 176.117 -0.027 0.000 1.094 133 I CA -0.115 61.172 61.300 -0.022 0.000 1.295 133 I CB 0.368 38.357 38.000 -0.018 0.000 1.443 133 I HN -0.258 nan 8.210 nan 0.000 0.607 134 K N 2.224 122.611 120.400 -0.023 0.000 2.186 134 K HA 0.119 4.438 4.320 -0.002 0.000 0.202 134 K C 1.624 178.209 176.600 -0.026 0.000 1.052 134 K CA 1.077 57.349 56.287 -0.025 0.000 0.965 134 K CB -0.842 31.646 32.500 -0.019 0.000 0.746 134 K HN 0.954 nan 8.250 nan 0.000 0.457 135 G N -0.174 108.614 108.800 -0.021 0.000 3.159 135 G HA2 0.293 4.251 3.960 -0.002 0.000 0.232 135 G HA3 0.293 4.251 3.960 -0.002 0.000 0.232 135 G C 0.463 175.353 174.900 -0.018 0.000 1.116 135 G CA -0.268 44.822 45.100 -0.017 0.000 0.767 135 G HN 0.319 nan 8.290 nan 0.000 0.547 136 L N 2.641 123.849 121.223 -0.025 0.000 2.387 136 L HA 0.404 4.743 4.340 -0.002 0.000 0.267 136 L C -0.083 176.753 176.870 -0.056 0.000 1.197 136 L CA -0.197 54.626 54.840 -0.028 0.000 1.070 136 L CB -0.369 41.677 42.059 -0.023 0.000 1.349 136 L HN 0.369 nan 8.230 nan 0.000 0.422 137 E N 0.738 120.903 120.200 -0.059 0.000 2.390 137 E HA 0.478 4.827 4.350 -0.002 0.000 0.280 137 E C -1.447 175.117 176.600 -0.060 0.000 0.992 137 E CA -0.995 55.334 56.400 -0.118 0.000 0.790 137 E CB 1.668 31.299 29.700 -0.115 0.000 1.248 137 E HN 0.423 nan 8.360 nan 0.000 0.447 138 H N -0.796 118.261 119.070 -0.022 0.000 2.771 138 H HA 0.523 5.078 4.556 -0.002 0.000 0.367 138 H C -0.692 174.617 175.328 -0.032 0.000 1.172 138 H CA -1.047 54.994 56.048 -0.011 0.000 1.186 138 H CB 0.921 30.690 29.762 0.012 0.000 1.790 138 H HN 0.496 nan 8.280 nan 0.000 0.556 139 E N -0.026 120.300 120.200 0.210 0.000 2.422 139 E HA 0.275 4.624 4.350 -0.002 0.000 0.260 139 E C -0.433 176.263 176.600 0.160 0.000 1.108 139 E CA 0.320 56.769 56.400 0.082 0.000 0.943 139 E CB 0.661 30.456 29.700 0.158 0.000 0.961 139 E HN 0.608 nan 8.360 nan 0.000 0.443 140 T N 1.438 115.959 114.554 -0.056 0.000 2.916 140 T HA 0.573 4.922 4.350 -0.002 0.000 0.305 140 T C -1.694 172.935 174.700 -0.120 0.000 1.119 140 T CA -0.577 61.538 62.100 0.025 0.000 1.008 140 T CB 0.446 69.306 68.868 -0.014 0.000 1.129 140 T HN 0.298 nan 8.240 nan 0.000 0.480 141 F N 0.901 120.918 119.950 0.112 0.000 2.640 141 F HA 0.826 5.352 4.527 -0.002 0.000 0.324 141 F C 0.708 176.562 175.800 0.090 0.000 1.077 141 F CA -0.408 57.670 58.000 0.130 0.000 0.965 141 F CB 2.828 41.906 39.000 0.130 0.000 1.351 141 F HN 0.844 nan 8.300 nan 0.000 0.487 142 G N 0.988 109.981 108.800 0.322 0.000 2.020 142 G HA2 0.494 4.453 3.960 -0.002 0.000 0.304 142 G HA3 0.494 4.453 3.960 -0.002 0.000 0.304 142 G C -2.543 172.455 174.900 0.162 0.000 1.500 142 G CA -0.493 44.722 45.100 0.192 0.000 1.120 142 G HN 0.498 nan 8.290 nan 0.000 0.555 143 V N 1.548 121.543 119.914 0.135 0.000 2.407 143 V HA 0.874 4.993 4.120 -0.002 0.000 0.291 143 V C 0.633 176.774 176.094 0.079 0.000 1.018 143 V CA -0.131 62.229 62.300 0.099 0.000 0.842 143 V CB 1.693 33.563 31.823 0.078 0.000 0.996 143 V HN 1.049 nan 8.190 nan 0.000 0.426 144 G N 4.854 113.698 108.800 0.074 0.000 2.530 144 G HA2 0.786 4.744 3.960 -0.002 0.000 0.316 144 G HA3 0.786 4.744 3.960 -0.002 0.000 0.316 144 G C -1.168 173.789 174.900 0.096 0.000 1.298 144 G CA -0.483 44.664 45.100 0.078 0.000 0.948 144 G HN 0.595 nan 8.290 nan 0.000 0.486 145 I N 2.191 122.840 120.570 0.132 0.000 2.418 145 I HA 0.359 4.528 4.170 -0.002 0.000 0.287 145 I C -0.762 175.534 176.117 0.300 0.000 1.008 145 I CA -0.850 60.575 61.300 0.209 0.000 1.104 145 I CB 2.300 40.418 38.000 0.196 0.000 1.264 145 I HN 0.333 nan 8.210 nan 0.000 0.438 146 N N 4.202 123.083 118.700 0.301 0.000 2.262 146 N HA 0.328 5.067 4.740 -0.002 0.000 0.295 146 N C -0.955 174.579 175.510 0.039 0.000 1.161 146 N CA -0.654 52.508 53.050 0.186 0.000 0.767 146 N CB 1.519 40.008 38.487 0.004 0.000 1.499 146 N HN 0.512 nan 8.380 nan 0.000 0.476 147 H N 1.550 120.322 119.070 -0.497 0.000 2.652 147 H HA 0.378 4.932 4.556 -0.002 0.000 0.349 147 H C -0.123 174.929 175.328 -0.459 0.000 1.099 147 H CA -0.107 55.291 56.048 -1.083 0.000 1.417 147 H CB 1.000 29.864 29.762 -1.498 0.000 1.457 147 H HN 0.477 nan 8.280 nan 0.000 0.568 148 I N 0.000 120.355 120.570 -0.358 0.000 2.984 148 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 148 I CA 0.000 61.184 61.300 -0.193 0.000 1.566 148 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494