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 3n8k_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE HV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 0.001 0.000 1.165 3 L CA 0.000 54.841 54.840 0.001 0.000 0.813 3 L CB 0.000 42.059 42.059 0.000 0.000 0.961 4 I N 2.555 123.125 120.570 0.001 0.000 2.365 4 I HA 0.443 4.611 4.170 -0.004 0.000 0.291 4 I C -0.136 175.982 176.117 0.002 0.000 1.004 4 I CA -0.762 60.536 61.300 -0.003 0.000 1.311 4 I CB 1.753 39.749 38.000 -0.007 0.000 1.401 4 I HN 0.110 nan 8.210 nan 0.000 0.491 5 V N 6.268 126.181 119.914 -0.001 0.000 2.448 5 V HA 0.323 4.440 4.120 -0.004 0.000 0.295 5 V C -0.152 175.935 176.094 -0.011 0.000 1.025 5 V CA -0.896 61.408 62.300 0.007 0.000 0.859 5 V CB 1.612 33.448 31.823 0.021 0.000 0.988 5 V HN 0.621 nan 8.190 nan 0.000 0.431 6 N N 3.324 122.019 118.700 -0.009 0.000 2.419 6 N HA 0.379 5.116 4.740 -0.004 0.000 0.264 6 N C -0.722 174.779 175.510 -0.015 0.000 1.031 6 N CA -0.177 52.851 53.050 -0.036 0.000 0.951 6 N CB 2.144 40.612 38.487 -0.033 0.000 1.101 6 N HN 0.402 nan 8.380 nan 0.000 0.488 7 V N 4.464 124.355 119.914 -0.038 0.000 2.347 7 V HA 0.439 4.556 4.120 -0.004 0.000 0.280 7 V C 0.356 176.439 176.094 -0.018 0.000 1.021 7 V CA -0.576 61.729 62.300 0.009 0.000 0.847 7 V CB 0.721 32.546 31.823 0.003 0.000 0.990 7 V HN 0.467 nan 8.190 nan 0.000 0.444 8 I N 5.091 125.692 120.570 0.052 0.000 2.389 8 I HA 0.463 4.631 4.170 -0.004 0.000 0.288 8 I C -0.333 175.875 176.117 0.152 0.000 0.999 8 I CA -0.400 60.946 61.300 0.076 0.000 1.129 8 I CB 1.673 39.750 38.000 0.129 0.000 1.288 8 I HN 0.488 nan 8.210 nan 0.000 0.444 9 N N 4.247 123.050 118.700 0.171 0.000 2.400 9 N HA 0.473 5.210 4.740 -0.004 0.000 0.288 9 N C 0.091 175.696 175.510 0.158 0.000 1.024 9 N CA -0.195 52.970 53.050 0.192 0.000 0.894 9 N CB 2.396 41.031 38.487 0.246 0.000 1.173 9 N HN 0.765 nan 8.380 nan 0.000 0.487 10 G N 1.381 110.256 108.800 0.124 0.000 2.509 10 G HA2 0.367 4.324 3.960 -0.004 0.000 0.269 10 G HA3 0.367 4.324 3.960 -0.004 0.000 0.269 10 G C -2.550 172.373 174.900 0.039 0.000 1.416 10 G CA -1.067 44.082 45.100 0.083 0.000 1.052 10 G HN 0.288 nan 8.290 nan 0.000 0.542 11 P HA 0.042 nan 4.420 nan 0.000 0.264 11 P C 0.011 177.297 177.300 -0.023 0.000 1.183 11 P CA 0.431 63.528 63.100 -0.005 0.000 0.763 11 P CB 0.351 32.052 31.700 0.001 0.000 0.807 12 N N 0.375 119.049 118.700 -0.043 0.000 2.936 12 N HA -0.187 4.550 4.740 -0.004 0.000 0.236 12 N C 0.647 176.095 175.510 -0.104 0.000 0.930 12 N CA 0.897 53.906 53.050 -0.069 0.000 0.966 12 N CB -1.634 36.813 38.487 -0.067 0.000 1.090 12 N HN 0.369 nan 8.380 nan 0.000 0.592 13 L N 0.278 121.451 121.223 -0.084 0.000 2.418 13 L HA 0.103 4.440 4.340 -0.004 0.000 0.218 13 L C 2.392 179.204 176.870 -0.097 0.000 1.125 13 L CA 1.127 55.934 54.840 -0.055 0.000 0.835 13 L CB -0.143 41.943 42.059 0.046 0.000 0.953 13 L HN 0.273 nan 8.230 nan 0.000 0.454 14 G N -0.427 108.243 108.800 -0.217 0.000 2.559 14 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.216 14 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.216 14 G C 1.578 176.424 174.900 -0.091 0.000 1.126 14 G CA 0.041 44.976 45.100 -0.275 0.000 0.778 14 G HN 0.153 nan 8.290 nan 0.000 0.543 15 R N -0.260 120.203 120.500 -0.062 0.000 2.317 15 R HA 0.243 4.581 4.340 -0.004 0.000 0.208 15 R C 0.557 176.855 176.300 -0.003 0.000 0.914 15 R CA -0.387 55.697 56.100 -0.028 0.000 1.060 15 R CB -0.344 29.935 30.300 -0.035 0.000 1.015 15 R HN 0.316 nan 8.270 nan 0.000 0.498 16 L N 0.402 121.633 121.223 0.013 0.000 2.578 16 L HA -0.073 4.265 4.340 -0.004 0.000 0.279 16 L C 1.538 178.443 176.870 0.059 0.000 1.227 16 L CA 1.223 56.091 54.840 0.046 0.000 0.900 16 L CB 0.280 42.388 42.059 0.082 0.000 1.144 16 L HN 0.466 nan 8.230 nan 0.000 0.496 17 G N 2.757 111.598 108.800 0.069 0.000 2.953 17 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.201 17 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.201 17 G C 1.079 176.014 174.900 0.058 0.000 1.501 17 G CA 0.162 45.297 45.100 0.059 0.000 1.094 17 G HN 0.576 nan 8.290 nan 0.000 0.555 18 R N 0.437 120.967 120.500 0.050 0.000 2.127 18 R HA 0.269 4.606 4.340 -0.004 0.000 0.217 18 R C 1.403 177.742 176.300 0.065 0.000 1.074 18 R CA 0.161 56.290 56.100 0.048 0.000 0.991 18 R CB 0.009 30.329 30.300 0.034 0.000 0.895 18 R HN 0.174 nan 8.270 nan 0.000 0.450 19 R N 2.893 123.437 120.500 0.073 0.000 2.404 19 R HA -0.038 4.299 4.340 -0.004 0.000 0.315 19 R C -0.574 175.850 176.300 0.206 0.000 1.032 19 R CA 0.350 56.511 56.100 0.102 0.000 0.992 19 R CB 0.138 30.456 30.300 0.030 0.000 0.959 19 R HN 0.299 nan 8.270 nan 0.000 0.428 20 E N 3.776 124.089 120.200 0.187 0.000 1.822 20 E HA -0.210 4.137 4.350 -0.004 0.000 0.168 20 E C -1.824 174.867 176.600 0.152 0.000 1.351 20 E CA -0.260 56.243 56.400 0.173 0.000 0.547 20 E CB -0.318 29.506 29.700 0.206 0.000 1.036 20 E HN 0.521 nan 8.360 nan 0.000 0.280 21 P HA -0.242 nan 4.420 nan 0.000 0.216 21 P C 1.304 178.630 177.300 0.042 0.000 1.150 21 P CA 1.774 64.924 63.100 0.084 0.000 0.843 21 P CB 0.160 31.895 31.700 0.058 0.000 0.787 22 A N -1.072 121.754 122.820 0.010 0.000 2.067 22 A HA -0.093 4.224 4.320 -0.004 0.000 0.219 22 A C 2.135 179.670 177.584 -0.081 0.000 1.158 22 A CA 1.528 53.550 52.037 -0.025 0.000 0.661 22 A CB -1.305 17.680 19.000 -0.026 0.000 0.801 22 A HN 0.087 nan 8.150 nan 0.000 0.452 23 V N -2.681 117.144 119.914 -0.148 0.000 2.581 23 V HA -0.044 4.074 4.120 -0.004 0.000 0.240 23 V C 1.733 177.582 176.094 -0.409 0.000 1.054 23 V CA 1.172 63.241 62.300 -0.385 0.000 1.076 23 V CB -0.734 30.676 31.823 -0.689 0.000 0.748 23 V HN 0.605 nan 8.190 nan 0.000 0.474 24 Y N 0.516 120.839 120.300 0.038 0.000 2.481 24 Y HA 0.598 5.145 4.550 -0.004 0.000 0.247 24 Y C 1.285 177.219 175.900 0.055 0.000 1.151 24 Y CA 0.143 58.276 58.100 0.054 0.000 1.238 24 Y CB 0.333 38.833 38.460 0.066 0.000 1.179 24 Y HN 0.340 nan 8.280 nan 0.000 0.524 25 G N 0.048 108.934 108.800 0.144 0.000 2.685 25 G HA2 -0.040 3.918 3.960 -0.004 0.000 0.387 25 G HA3 -0.040 3.918 3.960 -0.004 0.000 0.387 25 G C 0.734 175.694 174.900 0.100 0.000 1.324 25 G CA -0.404 44.758 45.100 0.103 0.000 0.878 25 G HN 0.503 nan 8.290 nan 0.000 0.527 26 G N -1.059 107.784 108.800 0.071 0.000 3.159 26 G HA2 0.469 4.426 3.960 -0.004 0.000 0.232 26 G HA3 0.469 4.426 3.960 -0.004 0.000 0.232 26 G C 0.657 175.587 174.900 0.050 0.000 1.116 26 G CA 1.248 46.383 45.100 0.058 0.000 0.767 26 G HN 1.057 nan 8.290 nan 0.000 0.547 27 T N 2.111 116.697 114.554 0.052 0.000 2.901 27 T HA 0.396 4.743 4.350 -0.004 0.000 0.301 27 T C 0.923 175.645 174.700 0.036 0.000 1.012 27 T CA 0.091 62.212 62.100 0.034 0.000 1.135 27 T CB 1.276 70.160 68.868 0.026 0.000 0.936 27 T HN 0.312 nan 8.240 nan 0.000 0.539 28 T N 0.118 114.685 114.554 0.023 0.000 2.816 28 T HA 0.165 4.513 4.350 -0.004 0.000 0.282 28 T C 1.241 175.956 174.700 0.025 0.000 0.993 28 T CA -0.657 61.465 62.100 0.036 0.000 0.994 28 T CB 0.750 69.637 68.868 0.032 0.000 1.025 28 T HN 0.682 nan 8.240 nan 0.000 0.529 29 H N 0.293 119.344 119.070 -0.032 0.000 2.395 29 H HA -0.073 4.481 4.556 -0.004 0.000 0.299 29 H C 1.213 176.503 175.328 -0.063 0.000 1.070 29 H CA 1.877 57.892 56.048 -0.056 0.000 1.356 29 H CB -0.058 29.675 29.762 -0.048 0.000 1.401 29 H HN 0.675 nan 8.280 nan 0.000 0.524 30 D N 0.365 120.791 120.400 0.043 0.000 2.104 30 D HA -0.136 4.501 4.640 -0.004 0.000 0.194 30 D C 2.325 178.581 176.300 -0.072 0.000 0.994 30 D CA 1.146 55.142 54.000 -0.007 0.000 0.830 30 D CB -0.383 40.427 40.800 0.017 0.000 0.959 30 D HN 0.368 nan 8.370 nan 0.000 0.452 31 E N 0.092 120.254 120.200 -0.063 0.000 2.106 31 E HA -0.123 4.225 4.350 -0.004 0.000 0.192 31 E C 2.060 178.586 176.600 -0.122 0.000 0.984 31 E CA 0.360 56.718 56.400 -0.070 0.000 0.806 31 E CB -0.589 29.087 29.700 -0.039 0.000 0.750 31 E HN 0.294 nan 8.360 nan 0.000 0.458 32 L N 0.674 121.783 121.223 -0.190 0.000 1.989 32 L HA -0.152 4.185 4.340 -0.004 0.000 0.211 32 L C 2.436 179.105 176.870 -0.335 0.000 1.071 32 L CA 1.692 56.357 54.840 -0.291 0.000 0.749 32 L CB -0.795 41.009 42.059 -0.425 0.000 0.890 32 L HN 0.147 nan 8.230 nan 0.000 0.431 33 V N 0.418 120.102 119.914 -0.383 0.000 2.252 33 V HA -0.383 3.734 4.120 -0.004 0.000 0.249 33 V C 2.833 178.822 176.094 -0.175 0.000 1.056 33 V CA 2.066 64.192 62.300 -0.289 0.000 1.022 33 V CB -1.577 30.116 31.823 -0.217 0.000 0.641 33 V HN 0.663 nan 8.190 nan 0.000 0.445 34 A N -0.973 121.768 122.820 -0.132 0.000 1.933 34 A HA -0.166 4.152 4.320 -0.004 0.000 0.218 34 A C 2.261 179.798 177.584 -0.078 0.000 1.175 34 A CA 1.906 53.892 52.037 -0.086 0.000 0.628 34 A CB -0.521 18.441 19.000 -0.064 0.000 0.814 34 A HN 0.498 nan 8.150 nan 0.000 0.444 35 L N -0.619 120.550 121.223 -0.090 0.000 2.093 35 L HA -0.125 4.213 4.340 -0.004 0.000 0.208 35 L C 2.403 179.235 176.870 -0.064 0.000 1.085 35 L CA 1.118 55.917 54.840 -0.067 0.000 0.755 35 L CB -0.229 41.791 42.059 -0.064 0.000 0.904 35 L HN 0.418 nan 8.230 nan 0.000 0.435 36 I N -0.537 119.973 120.570 -0.100 0.000 2.202 36 I HA -0.295 3.872 4.170 -0.004 0.000 0.242 36 I C 2.338 178.421 176.117 -0.057 0.000 1.091 36 I CA 1.295 62.547 61.300 -0.080 0.000 1.368 36 I CB -0.264 37.652 38.000 -0.141 0.000 1.058 36 I HN 0.271 nan 8.210 nan 0.000 0.410 37 E N 0.556 120.714 120.200 -0.071 0.000 2.077 37 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 37 E C 2.373 178.951 176.600 -0.036 0.000 0.989 37 E CA 1.035 57.403 56.400 -0.054 0.000 0.800 37 E CB -0.062 29.602 29.700 -0.060 0.000 0.746 37 E HN 0.409 nan 8.360 nan 0.000 0.452 38 R N 0.503 120.983 120.500 -0.035 0.000 2.075 38 R HA -0.147 4.190 4.340 -0.004 0.000 0.232 38 R C 2.343 178.634 176.300 -0.016 0.000 1.126 38 R CA 1.311 57.397 56.100 -0.024 0.000 0.963 38 R CB -0.141 30.145 30.300 -0.023 0.000 0.858 38 R HN 0.063 nan 8.270 nan 0.000 0.435 39 E N 0.869 121.061 120.200 -0.013 0.000 2.077 39 E HA -0.144 4.204 4.350 -0.004 0.000 0.193 39 E C 1.806 178.406 176.600 0.001 0.000 0.989 39 E CA 1.554 57.953 56.400 -0.002 0.000 0.800 39 E CB -0.127 29.578 29.700 0.008 0.000 0.746 39 E HN 0.316 nan 8.360 nan 0.000 0.452 40 A N 0.874 123.692 122.820 -0.003 0.000 1.883 40 A HA -0.120 4.198 4.320 -0.004 0.000 0.217 40 A C 2.468 180.049 177.584 -0.005 0.000 1.186 40 A CA 2.259 54.295 52.037 -0.001 0.000 0.624 40 A CB -1.165 17.830 19.000 -0.007 0.000 0.822 40 A HN 0.406 nan 8.150 nan 0.000 0.444 41 A N -0.349 122.465 122.820 -0.011 0.000 1.902 41 A HA -0.191 4.126 4.320 -0.004 0.000 0.217 41 A C 1.914 179.492 177.584 -0.009 0.000 1.181 41 A CA 1.718 53.748 52.037 -0.011 0.000 0.623 41 A CB -0.558 18.433 19.000 -0.014 0.000 0.818 41 A HN 0.652 nan 8.150 nan 0.000 0.443 42 E N -0.364 119.832 120.200 -0.007 0.000 2.110 42 E HA -0.106 4.242 4.350 -0.004 0.000 0.193 42 E C 1.535 178.131 176.600 -0.005 0.000 0.988 42 E CA 0.967 57.364 56.400 -0.006 0.000 0.804 42 E CB -0.224 29.473 29.700 -0.004 0.000 0.745 42 E HN 0.629 nan 8.360 nan 0.000 0.458 43 L N -0.486 120.735 121.223 -0.003 0.000 2.599 43 L HA 0.112 4.449 4.340 -0.004 0.000 0.230 43 L C 1.214 178.079 176.870 -0.007 0.000 1.141 43 L CA 0.348 55.186 54.840 -0.004 0.000 0.877 43 L CB 0.062 42.123 42.059 0.002 0.000 1.009 43 L HN 0.275 nan 8.230 nan 0.000 0.447 44 G N 0.347 109.143 108.800 -0.007 0.000 2.132 44 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.228 44 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.228 44 G C -0.070 174.826 174.900 -0.007 0.000 1.000 44 G CA -0.055 45.040 45.100 -0.008 0.000 0.693 44 G HN 0.232 nan 8.290 nan 0.000 0.515 45 L N -1.292 119.928 121.223 -0.005 0.000 2.256 45 L HA 0.806 5.143 4.340 -0.004 0.000 0.261 45 L C 0.261 177.126 176.870 -0.008 0.000 1.022 45 L CA -1.281 53.557 54.840 -0.004 0.000 0.828 45 L CB 2.045 44.105 42.059 0.002 0.000 1.374 45 L HN 0.075 nan 8.230 nan 0.000 0.436 46 K N 0.922 121.316 120.400 -0.010 0.000 2.502 46 K HA 0.698 5.016 4.320 -0.004 0.000 0.254 46 K C -1.221 175.366 176.600 -0.022 0.000 0.947 46 K CA -0.447 55.830 56.287 -0.017 0.000 0.834 46 K CB 1.816 34.305 32.500 -0.018 0.000 1.112 46 K HN 0.702 nan 8.250 nan 0.000 0.427 47 A N 3.674 126.476 122.820 -0.030 0.000 2.289 47 A HA 0.431 4.749 4.320 -0.004 0.000 0.298 47 A C -0.663 176.883 177.584 -0.063 0.000 1.208 47 A CA -0.635 51.378 52.037 -0.040 0.000 0.845 47 A CB 0.919 19.895 19.000 -0.040 0.000 1.125 47 A HN 0.470 nan 8.150 nan 0.000 0.517 48 V N 4.302 124.170 119.914 -0.078 0.000 2.333 48 V HA 0.313 4.431 4.120 -0.004 0.000 0.274 48 V C -0.228 175.771 176.094 -0.158 0.000 1.028 48 V CA -0.337 61.892 62.300 -0.118 0.000 0.851 48 V CB 1.022 32.769 31.823 -0.128 0.000 1.000 48 V HN 0.599 nan 8.190 nan 0.000 0.456 49 V N 6.492 126.307 119.914 -0.166 0.000 2.384 49 V HA 0.621 4.738 4.120 -0.004 0.000 0.287 49 V C 0.048 176.013 176.094 -0.215 0.000 1.020 49 V CA -0.672 61.523 62.300 -0.175 0.000 0.850 49 V CB 1.504 33.228 31.823 -0.165 0.000 0.987 49 V HN 0.850 nan 8.190 nan 0.000 0.436 50 R N 2.984 123.312 120.500 -0.286 0.000 2.698 50 R HA 0.602 4.940 4.340 -0.004 0.000 0.275 50 R C -1.289 174.915 176.300 -0.160 0.000 1.001 50 R CA -0.743 55.099 56.100 -0.430 0.000 0.896 50 R CB 2.508 32.035 30.300 -1.289 0.000 1.218 50 R HN 0.635 nan 8.270 nan 0.000 0.462 51 Q N 1.687 121.502 119.800 0.026 0.000 2.347 51 Q HA 0.517 4.854 4.340 -0.004 0.000 0.271 51 Q C -1.682 174.480 176.000 0.271 0.000 1.064 51 Q CA -0.260 55.612 55.803 0.115 0.000 0.800 51 Q CB 2.535 31.122 28.738 -0.253 0.000 1.304 51 Q HN 0.606 nan 8.270 nan 0.000 0.438 52 S N 2.426 118.280 115.700 0.256 0.000 2.536 52 S HA 0.367 4.835 4.470 -0.004 0.000 0.271 52 S C -0.729 173.884 174.600 0.021 0.000 1.134 52 S CA -0.466 57.801 58.200 0.111 0.000 0.897 52 S CB 1.135 64.322 63.200 -0.021 0.000 1.094 52 S HN 0.579 nan 8.310 nan 0.000 0.473 53 D N 1.631 122.019 120.400 -0.020 0.000 2.349 53 D HA 0.142 4.780 4.640 -0.004 0.000 0.215 53 D C 0.406 176.678 176.300 -0.047 0.000 1.016 53 D CA 0.559 54.541 54.000 -0.029 0.000 0.870 53 D CB 0.407 41.188 40.800 -0.031 0.000 0.917 53 D HN 0.333 nan 8.370 nan 0.000 0.524 54 S N 0.434 116.086 115.700 -0.079 0.000 2.452 54 S HA 0.076 4.543 4.470 -0.004 0.000 0.284 54 S C 1.122 175.644 174.600 -0.130 0.000 1.171 54 S CA -0.614 57.522 58.200 -0.106 0.000 1.064 54 S CB 1.459 64.578 63.200 -0.135 0.000 0.967 54 S HN 0.061 nan 8.310 nan 0.000 0.484 55 E N 4.418 124.559 120.200 -0.098 0.000 2.085 55 E HA -0.172 4.175 4.350 -0.004 0.000 0.194 55 E C 1.990 178.507 176.600 -0.139 0.000 0.994 55 E CA 1.387 57.729 56.400 -0.096 0.000 0.801 55 E CB -0.270 29.389 29.700 -0.068 0.000 0.743 55 E HN 0.883 nan 8.360 nan 0.000 0.453 56 A N 0.764 123.499 122.820 -0.142 0.000 1.908 56 A HA -0.276 4.041 4.320 -0.004 0.000 0.218 56 A C 2.105 179.531 177.584 -0.264 0.000 1.181 56 A CA 1.916 53.858 52.037 -0.159 0.000 0.627 56 A CB -0.646 18.281 19.000 -0.122 0.000 0.818 56 A HN 0.317 nan 8.150 nan 0.000 0.445 57 Q N 0.031 119.619 119.800 -0.352 0.000 2.079 57 Q HA -0.059 4.279 4.340 -0.004 0.000 0.200 57 Q C 1.839 177.349 176.000 -0.816 0.000 0.974 57 Q CA 1.736 57.150 55.803 -0.649 0.000 0.840 57 Q CB -0.529 27.782 28.738 -0.710 0.000 0.898 57 Q HN 0.657 nan 8.270 nan 0.000 0.430 58 L N -0.281 120.665 121.223 -0.461 0.000 2.046 58 L HA -0.186 4.152 4.340 -0.004 0.000 0.208 58 L C 2.367 179.135 176.870 -0.170 0.000 1.077 58 L CA 0.979 55.715 54.840 -0.173 0.000 0.747 58 L CB -0.593 41.446 42.059 -0.033 0.000 0.896 58 L HN 0.264 nan 8.230 nan 0.000 0.432 59 L N -0.303 120.760 121.223 -0.267 0.000 2.046 59 L HA -0.245 4.092 4.340 -0.004 0.000 0.208 59 L C 2.293 178.727 176.870 -0.726 0.000 1.077 59 L CA 1.436 56.024 54.840 -0.421 0.000 0.747 59 L CB -0.573 41.299 42.059 -0.312 0.000 0.896 59 L HN 0.297 nan 8.230 nan 0.000 0.432 60 D N -0.627 119.497 120.400 -0.460 0.000 2.117 60 D HA -0.221 4.416 4.640 -0.004 0.000 0.197 60 D C 2.011 178.267 176.300 -0.074 0.000 0.987 60 D CA 1.207 55.048 54.000 -0.266 0.000 0.829 60 D CB -0.018 40.643 40.800 -0.232 0.000 0.961 60 D HN 0.192 nan 8.370 nan 0.000 0.460 61 W N 0.579 121.815 121.300 -0.108 0.000 2.363 61 W HA 0.004 4.663 4.660 -0.001 0.000 0.296 61 W C 2.284 178.771 176.519 -0.052 0.000 1.212 61 W CA 0.276 57.588 57.345 -0.054 0.000 1.260 61 W CB -0.981 28.456 29.460 -0.039 0.000 1.131 61 W HN 0.144 nan 8.180 nan 0.000 0.530 62 I N -0.969 119.661 120.570 0.101 0.000 2.252 62 I HA -0.293 3.874 4.170 -0.004 0.000 0.245 62 I C 2.254 178.430 176.117 0.098 0.000 1.102 62 I CA 1.421 62.753 61.300 0.054 0.000 1.385 62 I CB -0.721 37.275 38.000 -0.006 0.000 1.064 62 I HN -0.000 nan 8.210 nan 0.000 0.414 63 H N 0.301 119.416 119.070 0.076 0.000 2.319 63 H HA -0.220 4.333 4.556 -0.005 0.000 0.299 63 H C 2.323 177.688 175.328 0.063 0.000 1.092 63 H CA 1.347 57.427 56.048 0.053 0.000 1.302 63 H CB -0.098 29.684 29.762 0.034 0.000 1.373 63 H HN 0.404 nan 8.280 nan 0.000 0.497 64 Q N 0.364 120.289 119.800 0.207 0.000 2.084 64 Q HA -0.139 4.199 4.340 -0.004 0.000 0.202 64 Q C 2.702 178.769 176.000 0.112 0.000 0.978 64 Q CA 1.058 56.951 55.803 0.149 0.000 0.844 64 Q CB -0.087 28.749 28.738 0.164 0.000 0.898 64 Q HN 0.495 nan 8.270 nan 0.000 0.426 65 A N 1.053 123.939 122.820 0.111 0.000 1.933 65 A HA -0.124 4.194 4.320 -0.004 0.000 0.218 65 A C 2.283 179.912 177.584 0.074 0.000 1.175 65 A CA 1.566 53.650 52.037 0.079 0.000 0.628 65 A CB -0.732 18.312 19.000 0.074 0.000 0.814 65 A HN 0.402 nan 8.150 nan 0.000 0.444 66 A N -0.009 122.866 122.820 0.091 0.000 1.898 66 A HA -0.166 4.152 4.320 -0.004 0.000 0.216 66 A C 1.761 179.383 177.584 0.062 0.000 1.181 66 A CA 1.821 53.906 52.037 0.078 0.000 0.620 66 A CB -0.553 18.505 19.000 0.097 0.000 0.819 66 A HN 0.431 nan 8.150 nan 0.000 0.442 67 D N -0.121 120.319 120.400 0.068 0.000 2.219 67 D HA 0.007 4.645 4.640 -0.004 0.000 0.205 67 D C 1.844 178.169 176.300 0.042 0.000 0.970 67 D CA 1.408 55.438 54.000 0.050 0.000 0.851 67 D CB -0.167 40.665 40.800 0.054 0.000 0.943 67 D HN 0.445 nan 8.370 nan 0.000 0.488 68 A N -0.054 122.794 122.820 0.047 0.000 2.267 68 A HA 0.501 4.819 4.320 -0.004 0.000 0.213 68 A C 1.234 178.838 177.584 0.032 0.000 1.192 68 A CA 0.831 52.890 52.037 0.037 0.000 0.851 68 A CB 0.031 19.053 19.000 0.037 0.000 0.881 68 A HN 0.157 nan 8.150 nan 0.000 0.494 69 A N 0.136 122.978 122.820 0.037 0.000 2.687 69 A HA -0.188 4.129 4.320 -0.004 0.000 0.299 69 A C -0.070 177.533 177.584 0.032 0.000 1.497 69 A CA 1.308 53.365 52.037 0.034 0.000 0.751 69 A CB -2.228 16.789 19.000 0.028 0.000 1.048 69 A HN 0.668 nan 8.150 nan 0.000 0.464 70 E N -0.034 120.187 120.200 0.034 0.000 2.204 70 E HA 0.511 4.859 4.350 -0.004 0.000 0.276 70 E C -2.520 174.102 176.600 0.036 0.000 0.974 70 E CA -2.346 54.072 56.400 0.031 0.000 0.815 70 E CB 0.917 30.631 29.700 0.024 0.000 1.119 70 E HN 0.335 nan 8.360 nan 0.000 0.393 71 P HA -0.000 nan 4.420 nan 0.000 0.269 71 P C -1.003 176.322 177.300 0.042 0.000 1.209 71 P CA -0.083 63.046 63.100 0.047 0.000 0.776 71 P CB 0.550 32.286 31.700 0.060 0.000 0.876 72 V N 4.505 124.445 119.914 0.042 0.000 2.487 72 V HA 0.356 4.474 4.120 -0.004 0.000 0.298 72 V C 0.196 176.310 176.094 0.033 0.000 1.028 72 V CA -0.452 61.870 62.300 0.038 0.000 0.860 72 V CB 1.489 33.337 31.823 0.042 0.000 0.991 72 V HN 0.377 nan 8.190 nan 0.000 0.427 73 I N 5.956 126.551 120.570 0.042 0.000 2.307 73 I HA 0.412 4.580 4.170 -0.004 0.000 0.289 73 I C -0.712 175.438 176.117 0.055 0.000 1.021 73 I CA -0.396 60.928 61.300 0.040 0.000 1.224 73 I CB 1.393 39.442 38.000 0.083 0.000 1.376 73 I HN 0.389 nan 8.210 nan 0.000 0.470 74 L N 7.822 129.048 121.223 0.005 0.000 2.349 74 L HA 0.512 4.849 4.340 -0.004 0.000 0.278 74 L C -0.707 176.143 176.870 -0.033 0.000 0.996 74 L CA -0.152 54.702 54.840 0.024 0.000 0.825 74 L CB 1.392 43.464 42.059 0.023 0.000 1.243 74 L HN 0.435 nan 8.230 nan 0.000 0.412 75 N N 3.764 122.499 118.700 0.059 0.000 2.626 75 N HA 0.419 5.156 4.740 -0.004 0.000 0.242 75 N C 0.322 175.912 175.510 0.133 0.000 1.005 75 N CA 0.207 53.297 53.050 0.065 0.000 0.905 75 N CB 1.746 40.331 38.487 0.163 0.000 1.128 75 N HN 0.746 nan 8.380 nan 0.000 0.512 76 A N 2.216 125.112 122.820 0.126 0.000 2.235 76 A HA 0.365 4.683 4.320 -0.004 0.000 0.208 76 A C 1.428 179.058 177.584 0.076 0.000 1.172 76 A CA 0.797 52.891 52.037 0.093 0.000 0.786 76 A CB -0.843 18.194 19.000 0.063 0.000 0.804 76 A HN 0.911 nan 8.150 nan 0.000 0.479 77 G N -0.771 108.098 108.800 0.114 0.000 2.591 77 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.298 77 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.298 77 G C 1.389 176.294 174.900 0.008 0.000 1.195 77 G CA 0.478 45.620 45.100 0.069 0.000 0.989 77 G HN 1.282 nan 8.290 nan 0.000 0.551 78 G N -0.187 108.647 108.800 0.056 0.000 2.432 78 G HA2 0.129 4.086 3.960 -0.004 0.000 0.219 78 G HA3 0.129 4.086 3.960 -0.004 0.000 0.219 78 G C 1.902 176.832 174.900 0.050 0.000 1.135 78 G CA 1.315 46.487 45.100 0.120 0.000 0.767 78 G HN 0.780 nan 8.290 nan 0.000 0.550 79 L N 0.795 122.023 121.223 0.007 0.000 2.362 79 L HA -0.059 4.278 4.340 -0.004 0.000 0.219 79 L C 2.995 179.855 176.870 -0.016 0.000 1.134 79 L CA 1.012 55.856 54.840 0.007 0.000 0.807 79 L CB -0.760 41.302 42.059 0.006 0.000 0.927 79 L HN 0.143 nan 8.230 nan 0.000 0.447 80 T N -1.385 113.083 114.554 -0.143 0.000 2.685 80 T HA -0.214 4.134 4.350 -0.004 0.000 0.268 80 T C 1.523 176.146 174.700 -0.128 0.000 1.034 80 T CA 1.472 63.446 62.100 -0.211 0.000 1.149 80 T CB -0.313 68.269 68.868 -0.477 0.000 0.860 80 T HN 0.458 nan 8.240 nan 0.000 0.449 81 H N 0.078 119.263 119.070 0.192 0.000 2.539 81 H HA 0.248 4.802 4.556 -0.004 0.000 0.269 81 H C 2.144 177.682 175.328 0.350 0.000 0.980 81 H CA 1.359 57.543 56.048 0.226 0.000 1.152 81 H CB 0.102 29.989 29.762 0.209 0.000 1.407 81 H HN 0.584 nan 8.280 nan 0.000 0.564 82 T N -3.770 111.006 114.554 0.370 0.000 3.010 82 T HA 0.093 4.440 4.350 -0.004 0.000 0.253 82 T C 0.905 175.608 174.700 0.005 0.000 0.939 82 T CA -0.200 62.047 62.100 0.245 0.000 0.910 82 T CB 0.029 68.973 68.868 0.126 0.000 1.226 82 T HN 0.036 nan 8.240 nan 0.000 0.508 83 S N 1.482 117.160 115.700 -0.037 0.000 2.404 83 S HA 0.478 4.946 4.470 -0.004 0.000 0.309 83 S C 1.128 175.546 174.600 -0.303 0.000 1.076 83 S CA -0.586 57.526 58.200 -0.147 0.000 1.095 83 S CB 0.605 63.769 63.200 -0.060 0.000 0.972 83 S HN 0.247 nan 8.310 nan 0.000 0.484 84 V N 5.668 125.325 119.914 -0.428 0.000 2.453 84 V HA -0.072 4.045 4.120 -0.004 0.000 0.247 84 V C 2.654 178.649 176.094 -0.165 0.000 1.048 84 V CA 1.983 64.050 62.300 -0.388 0.000 1.049 84 V CB -1.063 30.541 31.823 -0.365 0.000 0.672 84 V HN 0.915 nan 8.190 nan 0.000 0.457 85 A N -0.157 122.591 122.820 -0.121 0.000 1.940 85 A HA -0.210 4.108 4.320 -0.004 0.000 0.219 85 A C 2.159 179.723 177.584 -0.033 0.000 1.176 85 A CA 2.048 54.050 52.037 -0.058 0.000 0.631 85 A CB -0.505 18.466 19.000 -0.049 0.000 0.814 85 A HN 0.447 nan 8.150 nan 0.000 0.446 86 L N -0.391 120.805 121.223 -0.046 0.000 2.056 86 L HA -0.066 4.272 4.340 -0.004 0.000 0.207 86 L C 2.508 179.380 176.870 0.003 0.000 1.078 86 L CA 2.090 56.918 54.840 -0.021 0.000 0.749 86 L CB -0.495 41.554 42.059 -0.016 0.000 0.901 86 L HN 0.475 nan 8.230 nan 0.000 0.433 87 R N -0.512 119.986 120.500 -0.003 0.000 2.083 87 R HA -0.198 4.140 4.340 -0.004 0.000 0.237 87 R C 1.855 178.173 176.300 0.030 0.000 1.137 87 R CA 2.015 58.133 56.100 0.030 0.000 0.951 87 R CB -0.402 29.922 30.300 0.041 0.000 0.851 87 R HN 0.385 nan 8.270 nan 0.000 0.434 88 D N 0.229 120.636 120.400 0.013 0.000 2.123 88 D HA -0.150 4.487 4.640 -0.004 0.000 0.196 88 D C 1.723 178.056 176.300 0.055 0.000 0.992 88 D CA 1.600 55.616 54.000 0.027 0.000 0.833 88 D CB -0.266 40.542 40.800 0.013 0.000 0.954 88 D HN 0.418 nan 8.370 nan 0.000 0.455 89 A N 0.201 123.064 122.820 0.071 0.000 1.898 89 A HA -0.174 4.144 4.320 -0.004 0.000 0.216 89 A C 2.503 180.144 177.584 0.095 0.000 1.181 89 A CA 1.265 53.375 52.037 0.121 0.000 0.620 89 A CB -0.882 18.164 19.000 0.076 0.000 0.819 89 A HN 0.361 nan 8.150 nan 0.000 0.442 90 C N -0.822 118.515 119.300 0.061 0.000 2.432 90 C HA 0.126 4.583 4.460 -0.004 0.000 0.280 90 C C 3.175 178.197 174.990 0.053 0.000 1.353 90 C CA 0.459 59.510 59.018 0.055 0.000 1.766 90 C CB -1.377 26.391 27.740 0.046 0.000 1.924 90 C HN 0.690 nan 8.230 nan 0.000 0.509 91 A N 0.341 123.193 122.820 0.052 0.000 2.070 91 A HA -0.178 4.139 4.320 -0.004 0.000 0.220 91 A C 2.034 179.645 177.584 0.044 0.000 1.159 91 A CA 1.300 53.364 52.037 0.045 0.000 0.656 91 A CB -0.472 18.553 19.000 0.041 0.000 0.800 91 A HN 0.711 nan 8.150 nan 0.000 0.453 92 E N -0.498 119.735 120.200 0.055 0.000 2.347 92 E HA 0.032 4.379 4.350 -0.004 0.000 0.196 92 E C -0.233 176.398 176.600 0.052 0.000 1.008 92 E CA -0.176 56.255 56.400 0.053 0.000 0.852 92 E CB -0.137 29.605 29.700 0.070 0.000 0.783 92 E HN 0.590 nan 8.360 nan 0.000 0.505 93 L N 1.190 122.445 121.223 0.054 0.000 2.453 93 L HA -0.011 4.327 4.340 -0.004 0.000 0.272 93 L C 1.439 178.333 176.870 0.040 0.000 1.182 93 L CA -0.162 54.708 54.840 0.049 0.000 0.858 93 L CB 0.995 43.083 42.059 0.049 0.000 1.120 93 L HN 0.063 nan 8.230 nan 0.000 0.474 94 S N 1.059 116.781 115.700 0.038 0.000 2.599 94 S HA 0.232 4.699 4.470 -0.004 0.000 0.236 94 S C 0.803 175.423 174.600 0.033 0.000 1.077 94 S CA 0.116 58.335 58.200 0.032 0.000 0.906 94 S CB 0.230 63.447 63.200 0.029 0.000 0.804 94 S HN 0.622 nan 8.310 nan 0.000 0.497 95 A N 3.253 126.095 122.820 0.037 0.000 2.406 95 A HA 0.594 4.911 4.320 -0.004 0.000 0.243 95 A C -2.525 175.088 177.584 0.047 0.000 1.082 95 A CA -1.252 50.809 52.037 0.041 0.000 0.786 95 A CB -0.844 18.180 19.000 0.040 0.000 1.029 95 A HN 0.287 nan 8.150 nan 0.000 0.495 96 P HA 0.180 nan 4.420 nan 0.000 0.265 96 P C -0.859 176.470 177.300 0.049 0.000 1.187 96 P CA 0.258 63.403 63.100 0.074 0.000 0.766 96 P CB 0.260 32.054 31.700 0.157 0.000 0.820 97 L N 5.045 126.280 121.223 0.019 0.000 2.325 97 L HA 0.519 4.857 4.340 -0.004 0.000 0.281 97 L C -1.116 175.730 176.870 -0.041 0.000 1.004 97 L CA -0.209 54.632 54.840 0.002 0.000 0.823 97 L CB 0.722 42.786 42.059 0.008 0.000 1.236 97 L HN 0.214 nan 8.230 nan 0.000 0.415 98 I N 4.389 124.929 120.570 -0.051 0.000 2.389 98 I HA 0.374 4.541 4.170 -0.004 0.000 0.288 98 I C -0.123 175.921 176.117 -0.122 0.000 0.999 98 I CA -0.533 60.702 61.300 -0.108 0.000 1.129 98 I CB 1.734 39.661 38.000 -0.122 0.000 1.288 98 I HN 0.628 nan 8.210 nan 0.000 0.444 99 E N 6.094 126.203 120.200 -0.152 0.000 2.259 99 E HA 0.431 4.778 4.350 -0.004 0.000 0.281 99 E C -1.420 174.966 176.600 -0.355 0.000 1.037 99 E CA -0.410 55.853 56.400 -0.228 0.000 0.854 99 E CB 1.297 30.892 29.700 -0.173 0.000 1.051 99 E HN 0.362 nan 8.360 nan 0.000 0.409 100 V N 5.754 125.368 119.914 -0.499 0.000 2.588 100 V HA 0.311 4.428 4.120 -0.004 0.000 0.304 100 V C -0.786 174.888 176.094 -0.700 0.000 1.042 100 V CA -0.819 61.148 62.300 -0.555 0.000 0.877 100 V CB 1.764 33.198 31.823 -0.648 0.000 0.996 100 V HN 0.688 nan 8.190 nan 0.000 0.425 101 H N 4.488 123.471 119.070 -0.144 0.000 2.589 101 H HA 0.508 5.061 4.556 -0.005 0.000 0.351 101 H C 0.708 176.018 175.328 -0.030 0.000 1.074 101 H CA -0.644 55.372 56.048 -0.054 0.000 1.203 101 H CB 2.354 32.113 29.762 -0.006 0.000 1.558 101 H HN 0.471 nan 8.280 nan 0.000 0.522 102 I N 1.072 121.754 120.570 0.186 0.000 2.202 102 I HA -0.190 3.977 4.170 -0.004 0.000 0.242 102 I C 1.260 177.464 176.117 0.145 0.000 1.091 102 I CA 1.057 62.467 61.300 0.182 0.000 1.368 102 I CB 0.026 38.210 38.000 0.307 0.000 1.058 102 I HN 0.415 nan 8.210 nan 0.000 0.410 103 S N 0.934 116.728 115.700 0.156 0.000 2.632 103 S HA 0.159 4.626 4.470 -0.004 0.000 0.271 103 S C 0.154 174.760 174.600 0.011 0.000 1.260 103 S CA -0.767 57.440 58.200 0.012 0.000 1.010 103 S CB 1.064 64.171 63.200 -0.154 0.000 0.965 103 S HN 0.213 nan 8.310 nan 0.000 0.534 104 N N 1.617 120.301 118.700 -0.026 0.000 2.421 104 N HA 0.035 4.773 4.740 -0.004 0.000 0.260 104 N C 0.680 176.140 175.510 -0.083 0.000 1.173 104 N CA -0.109 52.932 53.050 -0.015 0.000 0.960 104 N CB 0.284 38.773 38.487 0.003 0.000 1.273 104 N HN 0.548 nan 8.380 nan 0.000 0.497 105 V N 4.336 124.159 119.914 -0.151 0.000 3.078 105 V HA -0.135 3.983 4.120 -0.004 0.000 0.265 105 V C 1.348 177.200 176.094 -0.404 0.000 1.122 105 V CA 1.415 63.538 62.300 -0.296 0.000 1.141 105 V CB -0.722 30.892 31.823 -0.350 0.000 0.735 105 V HN 0.701 nan 8.190 nan 0.000 0.498 106 H N -0.799 118.203 119.070 -0.112 0.000 2.548 106 H HA 0.304 4.858 4.556 -0.004 0.000 0.265 106 H C 1.873 177.124 175.328 -0.127 0.000 0.969 106 H CA 0.887 56.857 56.048 -0.129 0.000 1.155 106 H CB 0.256 29.961 29.762 -0.094 0.000 1.394 106 H HN 0.509 nan 8.280 nan 0.000 0.570 107 A N 0.888 123.686 122.820 -0.037 0.000 2.379 107 A HA 0.182 4.499 4.320 -0.004 0.000 0.236 107 A C 1.296 178.814 177.584 -0.110 0.000 1.272 107 A CA -0.234 51.768 52.037 -0.060 0.000 0.886 107 A CB 0.176 19.148 19.000 -0.048 0.000 0.962 107 A HN 0.172 nan 8.150 nan 0.000 0.504 108 R N -0.343 120.056 120.500 -0.167 0.000 3.237 108 R HA 0.472 4.809 4.340 -0.004 0.000 0.193 108 R C -0.699 175.436 176.300 -0.275 0.000 1.551 108 R CA -0.903 55.067 56.100 -0.217 0.000 0.855 108 R CB -0.064 30.081 30.300 -0.257 0.000 2.062 108 R HN 0.209 nan 8.270 nan 0.000 0.507 109 E N 1.619 121.566 120.200 -0.422 0.000 2.404 109 E HA -0.037 4.310 4.350 -0.004 0.000 0.261 109 E C 0.666 176.936 176.600 -0.550 0.000 1.074 109 E CA -0.012 56.071 56.400 -0.528 0.000 0.917 109 E CB 0.515 29.676 29.700 -0.900 0.000 0.965 109 E HN 0.322 nan 8.360 nan 0.000 0.433 110 E N 1.440 121.450 120.200 -0.317 0.000 2.085 110 E HA -0.190 4.157 4.350 -0.004 0.000 0.194 110 E C 1.726 178.232 176.600 -0.157 0.000 0.994 110 E CA 1.108 57.407 56.400 -0.169 0.000 0.801 110 E CB -0.234 29.472 29.700 0.011 0.000 0.743 110 E HN 0.662 nan 8.360 nan 0.000 0.453 111 F N 0.115 120.039 119.950 -0.043 0.000 2.408 111 F HA -0.017 4.508 4.527 -0.004 0.000 0.300 111 F C 1.797 177.462 175.800 -0.225 0.000 1.090 111 F CA 0.697 58.680 58.000 -0.028 0.000 1.427 111 F CB -0.533 38.448 39.000 -0.032 0.000 1.070 111 F HN -0.161 nan 8.300 nan 0.000 0.549 112 R N 0.524 120.625 120.500 -0.666 0.000 2.310 112 R HA 0.173 4.510 4.340 -0.004 0.000 0.202 112 R C 1.380 177.382 176.300 -0.496 0.000 0.933 112 R CA 0.117 55.694 56.100 -0.872 0.000 1.054 112 R CB -0.142 29.644 30.300 -0.855 0.000 0.985 112 R HN 0.355 nan 8.270 nan 0.000 0.489 113 R N 0.126 120.346 120.500 -0.468 0.000 2.359 113 R HA 0.087 4.425 4.340 -0.004 0.000 0.231 113 R C -0.095 175.884 176.300 -0.534 0.000 0.913 113 R CA 0.285 56.087 56.100 -0.496 0.000 1.075 113 R CB 0.437 30.446 30.300 -0.485 0.000 1.087 113 R HN 0.252 nan 8.270 nan 0.000 0.515 114 H N -0.434 118.646 119.070 0.015 0.000 2.471 114 H HA 0.114 4.667 4.556 -0.004 0.000 0.234 114 H C -0.324 174.978 175.328 -0.044 0.000 1.388 114 H CA -0.419 55.620 56.048 -0.016 0.000 1.198 114 H CB 0.657 30.382 29.762 -0.061 0.000 1.714 114 H HN -0.060 nan 8.280 nan 0.000 0.536 115 S N 0.588 116.350 115.700 0.102 0.000 2.546 115 S HA -0.067 4.400 4.470 -0.004 0.000 0.290 115 S C 0.981 175.596 174.600 0.023 0.000 1.290 115 S CA -0.160 58.101 58.200 0.101 0.000 1.069 115 S CB 0.281 63.558 63.200 0.129 0.000 0.846 115 S HN 0.358 nan 8.310 nan 0.000 0.495 116 Y N 3.639 123.999 120.300 0.100 0.000 2.457 116 Y HA 0.107 4.656 4.550 -0.003 0.000 0.292 116 Y C 1.678 177.611 175.900 0.055 0.000 1.125 116 Y CA 0.842 58.986 58.100 0.073 0.000 1.254 116 Y CB -0.035 38.459 38.460 0.057 0.000 1.012 116 Y HN 0.596 nan 8.280 nan 0.000 0.555 117 L N -2.240 119.095 121.223 0.186 0.000 2.298 117 L HA -0.076 4.261 4.340 -0.004 0.000 0.209 117 L C 2.330 179.248 176.870 0.080 0.000 1.084 117 L CA 0.477 55.387 54.840 0.117 0.000 0.816 117 L CB -0.536 41.576 42.059 0.088 0.000 0.967 117 L HN -0.042 nan 8.230 nan 0.000 0.460 118 S N 0.774 116.522 115.700 0.080 0.000 2.368 118 S HA -0.143 4.324 4.470 -0.004 0.000 0.226 118 S C -0.417 174.208 174.600 0.042 0.000 1.044 118 S CA 1.877 60.110 58.200 0.055 0.000 1.062 118 S CB -1.210 62.033 63.200 0.072 0.000 0.931 118 S HN 0.305 nan 8.310 nan 0.000 0.440 119 P HA 0.003 nan 4.420 nan 0.000 0.222 119 P C 1.043 178.366 177.300 0.038 0.000 1.147 119 P CA 0.793 63.919 63.100 0.044 0.000 0.790 119 P CB -0.187 31.546 31.700 0.055 0.000 0.780 120 I N -5.878 114.719 120.570 0.044 0.000 4.018 120 I HA 0.397 4.564 4.170 -0.004 0.000 0.337 120 I C 0.791 176.921 176.117 0.022 0.000 1.327 120 I CA -0.818 60.504 61.300 0.037 0.000 1.100 120 I CB -0.632 37.397 38.000 0.048 0.000 1.025 120 I HN -0.278 nan 8.210 nan 0.000 0.396 121 A N 0.810 123.637 122.820 0.012 0.000 2.304 121 A HA 0.539 4.856 4.320 -0.004 0.000 0.271 121 A C 1.358 178.924 177.584 -0.031 0.000 1.091 121 A CA 0.172 52.202 52.037 -0.012 0.000 0.812 121 A CB 0.145 19.129 19.000 -0.026 0.000 1.056 121 A HN 0.299 nan 8.150 nan 0.000 0.489 122 T N 0.649 115.172 114.554 -0.052 0.000 2.708 122 T HA 0.231 4.579 4.350 -0.004 0.000 0.266 122 T C 0.998 175.619 174.700 -0.131 0.000 1.037 122 T CA 1.673 63.725 62.100 -0.081 0.000 1.146 122 T CB -0.244 68.569 68.868 -0.093 0.000 0.865 122 T HN 1.247 nan 8.240 nan 0.000 0.435 123 G N -0.595 108.104 108.800 -0.168 0.000 2.649 123 G HA2 0.549 4.506 3.960 -0.004 0.000 0.290 123 G HA3 0.549 4.506 3.960 -0.004 0.000 0.290 123 G C -2.099 172.712 174.900 -0.148 0.000 1.426 123 G CA -0.644 44.349 45.100 -0.178 0.000 0.794 123 G HN 0.152 nan 8.290 nan 0.000 0.483 124 V N 0.470 120.312 119.914 -0.120 0.000 2.623 124 V HA 0.534 4.651 4.120 -0.004 0.000 0.304 124 V C -0.560 175.479 176.094 -0.091 0.000 1.054 124 V CA -0.513 61.728 62.300 -0.098 0.000 0.882 124 V CB 1.594 33.402 31.823 -0.025 0.000 1.002 124 V HN 0.652 nan 8.190 nan 0.000 0.424 125 I N 4.578 125.073 120.570 -0.125 0.000 2.389 125 I HA 0.639 4.807 4.170 -0.004 0.000 0.288 125 I C -0.796 175.273 176.117 -0.080 0.000 0.999 125 I CA -0.759 60.483 61.300 -0.098 0.000 1.129 125 I CB 1.984 39.911 38.000 -0.121 0.000 1.288 125 I HN 0.300 nan 8.210 nan 0.000 0.444 126 V N 4.617 124.529 119.914 -0.002 0.000 2.709 126 V HA 0.618 4.736 4.120 -0.004 0.000 0.308 126 V C 0.727 176.850 176.094 0.048 0.000 1.062 126 V CA -0.031 62.303 62.300 0.057 0.000 0.901 126 V CB 1.688 33.593 31.823 0.137 0.000 1.003 126 V HN 1.007 nan 8.190 nan 0.000 0.425 127 G N 3.840 112.669 108.800 0.049 0.000 2.162 127 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.260 127 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.260 127 G C 0.380 175.295 174.900 0.025 0.000 0.976 127 G CA 0.475 45.595 45.100 0.035 0.000 0.655 127 G HN 0.669 nan 8.290 nan 0.000 0.533 128 L N 0.657 121.892 121.223 0.019 0.000 2.728 128 L HA 0.439 4.777 4.340 -0.004 0.000 0.235 128 L C 1.894 178.785 176.870 0.035 0.000 1.197 128 L CA 0.230 55.082 54.840 0.019 0.000 0.992 128 L CB -0.615 41.448 42.059 0.008 0.000 1.263 128 L HN 0.862 nan 8.230 nan 0.000 0.484 129 G N 1.030 109.861 108.800 0.052 0.000 2.564 129 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.273 129 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.273 129 G C 0.523 175.497 174.900 0.124 0.000 1.242 129 G CA 0.287 45.440 45.100 0.087 0.000 0.951 129 G HN 0.111 nan 8.290 nan 0.000 0.564 130 I N 0.998 121.660 120.570 0.154 0.000 2.493 130 I HA -0.022 4.145 4.170 -0.004 0.000 0.254 130 I C 2.799 179.053 176.117 0.228 0.000 1.160 130 I CA 2.247 63.687 61.300 0.233 0.000 1.445 130 I CB -0.166 37.916 38.000 0.136 0.000 1.086 130 I HN 0.607 nan 8.210 nan 0.000 0.433 131 Q N -0.085 119.789 119.800 0.123 0.000 2.364 131 Q HA -0.149 4.189 4.340 -0.004 0.000 0.207 131 Q C 2.198 178.244 176.000 0.076 0.000 0.970 131 Q CA 1.129 56.987 55.803 0.092 0.000 0.888 131 Q CB -0.263 28.509 28.738 0.056 0.000 0.951 131 Q HN 0.626 nan 8.270 nan 0.000 0.469 132 G N -0.215 108.607 108.800 0.036 0.000 2.469 132 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.220 132 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.220 132 G C 0.834 175.676 174.900 -0.096 0.000 1.136 132 G CA 0.905 45.963 45.100 -0.070 0.000 0.759 132 G HN 0.408 nan 8.290 nan 0.000 0.562 133 Y N 0.583 120.881 120.300 -0.002 0.000 2.181 133 Y HA -0.010 4.538 4.550 -0.005 0.000 0.288 133 Y C 2.816 178.716 175.900 0.001 0.000 1.146 133 Y CA 0.956 59.051 58.100 -0.009 0.000 1.164 133 Y CB -0.272 38.176 38.460 -0.019 0.000 0.982 133 Y HN 0.076 nan 8.280 nan 0.000 0.515 134 L N -0.750 120.574 121.223 0.169 0.000 2.141 134 L HA -0.177 4.160 4.340 -0.004 0.000 0.209 134 L C 2.040 178.957 176.870 0.078 0.000 1.094 134 L CA 0.977 55.877 54.840 0.100 0.000 0.763 134 L CB -0.643 41.461 42.059 0.075 0.000 0.908 134 L HN 0.288 nan 8.230 nan 0.000 0.437 135 L N -0.174 121.088 121.223 0.066 0.000 2.156 135 L HA -0.075 4.262 4.340 -0.004 0.000 0.208 135 L C 2.907 179.827 176.870 0.083 0.000 1.095 135 L CA 0.823 55.700 54.840 0.062 0.000 0.770 135 L CB -0.665 41.416 42.059 0.037 0.000 0.914 135 L HN 0.197 nan 8.230 nan 0.000 0.439 136 A N 0.332 123.186 122.820 0.058 0.000 1.902 136 A HA -0.150 4.167 4.320 -0.004 0.000 0.217 136 A C 2.269 179.937 177.584 0.140 0.000 1.181 136 A CA 1.314 53.392 52.037 0.069 0.000 0.623 136 A CB -0.640 18.362 19.000 0.004 0.000 0.818 136 A HN 0.330 nan 8.150 nan 0.000 0.443 137 L N -1.224 120.066 121.223 0.112 0.000 2.046 137 L HA -0.187 4.151 4.340 -0.004 0.000 0.208 137 L C 2.820 179.750 176.870 0.101 0.000 1.077 137 L CA 1.804 56.704 54.840 0.100 0.000 0.747 137 L CB -0.391 41.712 42.059 0.072 0.000 0.896 137 L HN 0.443 nan 8.230 nan 0.000 0.432 138 R N -0.945 119.616 120.500 0.102 0.000 2.092 138 R HA -0.235 4.103 4.340 -0.004 0.000 0.231 138 R C 2.436 178.807 176.300 0.118 0.000 1.119 138 R CA 1.438 57.588 56.100 0.085 0.000 0.970 138 R CB -0.391 29.953 30.300 0.072 0.000 0.864 138 R HN 0.287 nan 8.270 nan 0.000 0.440 139 Y N 1.155 121.498 120.300 0.072 0.000 2.114 139 Y HA -0.267 4.280 4.550 -0.004 0.000 0.282 139 Y C 1.715 177.727 175.900 0.187 0.000 1.165 139 Y CA 1.970 60.152 58.100 0.137 0.000 1.148 139 Y CB -0.301 38.206 38.460 0.078 0.000 0.972 139 Y HN 0.035 nan 8.280 nan 0.000 0.504 140 L N -0.247 121.042 121.223 0.110 0.000 2.056 140 L HA -0.180 4.157 4.340 -0.004 0.000 0.207 140 L C 2.830 179.683 176.870 -0.028 0.000 1.078 140 L CA 1.132 55.982 54.840 0.017 0.000 0.749 140 L CB -1.044 41.078 42.059 0.104 0.000 0.901 140 L HN 0.342 nan 8.230 nan 0.000 0.433 141 A N -0.499 122.317 122.820 -0.007 0.000 1.930 141 A HA -0.158 4.159 4.320 -0.004 0.000 0.217 141 A C 2.150 179.690 177.584 -0.074 0.000 1.175 141 A CA 1.305 53.325 52.037 -0.027 0.000 0.627 141 A CB -0.279 18.715 19.000 -0.009 0.000 0.815 141 A HN 0.326 nan 8.150 nan 0.000 0.443 142 E N -0.552 119.579 120.200 -0.115 0.000 2.427 142 E HA -0.072 4.276 4.350 -0.004 0.000 0.196 142 E C 0.041 176.391 176.600 -0.418 0.000 1.028 142 E CA 0.660 56.921 56.400 -0.230 0.000 0.864 142 E CB -0.182 29.378 29.700 -0.234 0.000 0.813 142 E HN 0.836 nan 8.360 nan 0.000 0.514 143 H N -0.735 118.190 119.070 -0.242 0.000 2.481 143 H HA 0.128 4.682 4.556 -0.004 0.000 0.273 143 H C 0.313 175.551 175.328 -0.150 0.000 1.145 143 H CA -0.417 55.483 56.048 -0.247 0.000 0.964 143 H CB 0.306 29.793 29.762 -0.459 0.000 1.722 143 H HN -0.090 nan 8.280 nan 0.000 0.573 144 V N 0.000 119.885 119.914 -0.048 0.000 2.409 144 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 144 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 144 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556