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_R DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 0.000 176.871 176.870 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 42.061 42.059 0.004 0.000 0.961 4 I N 2.259 122.830 120.570 0.001 0.000 2.365 4 I HA 0.675 4.845 4.170 -0.000 0.000 0.291 4 I C -0.030 176.087 176.117 0.001 0.000 1.004 4 I CA -1.070 60.228 61.300 -0.004 0.000 1.311 4 I CB 1.567 39.563 38.000 -0.007 0.000 1.401 4 I HN 0.504 nan 8.210 nan 0.000 0.491 5 V N 6.263 126.175 119.914 -0.004 0.000 2.448 5 V HA 0.318 4.438 4.120 -0.000 0.000 0.295 5 V C -0.201 175.884 176.094 -0.015 0.000 1.025 5 V CA -0.880 61.422 62.300 0.004 0.000 0.859 5 V CB 1.695 33.528 31.823 0.017 0.000 0.988 5 V HN 0.630 nan 8.190 nan 0.000 0.431 6 N N 3.381 122.073 118.700 -0.013 0.000 2.419 6 N HA 0.370 5.110 4.740 -0.000 0.000 0.264 6 N C -0.727 174.770 175.510 -0.022 0.000 1.031 6 N CA -0.196 52.830 53.050 -0.041 0.000 0.951 6 N CB 2.178 40.643 38.487 -0.037 0.000 1.101 6 N HN 0.393 nan 8.380 nan 0.000 0.488 7 V N 4.594 124.480 119.914 -0.047 0.000 2.328 7 V HA 0.412 4.532 4.120 -0.000 0.000 0.278 7 V C 0.370 176.447 176.094 -0.029 0.000 1.021 7 V CA -0.540 61.757 62.300 -0.005 0.000 0.838 7 V CB 0.468 32.278 31.823 -0.023 0.000 0.999 7 V HN 0.466 nan 8.190 nan 0.000 0.447 8 I N 5.137 125.732 120.570 0.041 0.000 2.389 8 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 8 I C -0.337 175.866 176.117 0.143 0.000 0.999 8 I CA -0.406 60.937 61.300 0.072 0.000 1.129 8 I CB 1.569 39.646 38.000 0.127 0.000 1.288 8 I HN 0.475 nan 8.210 nan 0.000 0.444 9 N N 4.359 123.157 118.700 0.164 0.000 2.400 9 N HA 0.476 5.216 4.740 -0.000 0.000 0.288 9 N C 0.118 175.722 175.510 0.157 0.000 1.024 9 N CA -0.217 52.942 53.050 0.182 0.000 0.894 9 N CB 2.370 40.991 38.487 0.224 0.000 1.173 9 N HN 0.756 nan 8.380 nan 0.000 0.487 10 G N 1.285 110.159 108.800 0.122 0.000 2.509 10 G HA2 0.370 4.329 3.960 -0.000 0.000 0.269 10 G HA3 0.370 4.329 3.960 -0.000 0.000 0.269 10 G C -2.553 172.375 174.900 0.046 0.000 1.416 10 G CA -1.118 44.033 45.100 0.085 0.000 1.052 10 G HN 0.288 nan 8.290 nan 0.000 0.542 11 P HA 0.037 nan 4.420 nan 0.000 0.264 11 P C -0.008 177.286 177.300 -0.011 0.000 1.183 11 P CA 0.454 63.557 63.100 0.005 0.000 0.763 11 P CB 0.338 32.046 31.700 0.013 0.000 0.807 12 N N 0.409 119.090 118.700 -0.031 0.000 2.936 12 N HA -0.186 4.554 4.740 -0.000 0.000 0.236 12 N C 0.607 176.062 175.510 -0.091 0.000 0.930 12 N CA 0.847 53.863 53.050 -0.057 0.000 0.966 12 N CB -1.651 36.804 38.487 -0.054 0.000 1.090 12 N HN 0.353 nan 8.380 nan 0.000 0.592 13 L N 0.362 121.545 121.223 -0.067 0.000 2.418 13 L HA 0.119 4.459 4.340 -0.000 0.000 0.218 13 L C 2.372 179.216 176.870 -0.044 0.000 1.125 13 L CA 1.185 56.006 54.840 -0.032 0.000 0.835 13 L CB -0.067 42.027 42.059 0.059 0.000 0.953 13 L HN 0.287 nan 8.230 nan 0.000 0.454 14 G N -0.635 108.073 108.800 -0.154 0.000 2.598 14 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 14 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 14 G C 1.592 176.451 174.900 -0.068 0.000 1.131 14 G CA -0.017 44.954 45.100 -0.214 0.000 0.785 14 G HN 0.132 nan 8.290 nan 0.000 0.539 15 R N -0.241 120.232 120.500 -0.045 0.000 2.317 15 R HA 0.243 4.583 4.340 -0.000 0.000 0.208 15 R C 0.676 176.979 176.300 0.005 0.000 0.914 15 R CA -0.384 55.705 56.100 -0.018 0.000 1.060 15 R CB -0.412 29.873 30.300 -0.025 0.000 1.015 15 R HN 0.317 nan 8.270 nan 0.000 0.498 16 L N 0.219 121.452 121.223 0.018 0.000 2.559 16 L HA -0.088 4.252 4.340 -0.000 0.000 0.282 16 L C 1.570 178.474 176.870 0.057 0.000 1.232 16 L CA 1.305 56.172 54.840 0.046 0.000 0.885 16 L CB 0.272 42.376 42.059 0.075 0.000 1.131 16 L HN 0.466 nan 8.230 nan 0.000 0.498 17 G N 2.861 111.701 108.800 0.067 0.000 2.905 17 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.199 17 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.199 17 G C 0.862 175.797 174.900 0.057 0.000 1.370 17 G CA 0.200 45.334 45.100 0.057 0.000 0.966 17 G HN 0.706 nan 8.290 nan 0.000 0.522 18 R N 0.422 120.953 120.500 0.053 0.000 2.365 18 R HA 0.452 4.792 4.340 -0.000 0.000 0.223 18 R C 1.075 177.415 176.300 0.066 0.000 0.899 18 R CA -0.254 55.877 56.100 0.052 0.000 1.059 18 R CB 0.312 30.634 30.300 0.037 0.000 1.086 18 R HN 0.230 nan 8.270 nan 0.000 0.522 19 R N 3.164 123.709 120.500 0.075 0.000 2.351 19 R HA 0.004 4.344 4.340 -0.000 0.000 0.318 19 R C -0.667 175.751 176.300 0.197 0.000 1.055 19 R CA 0.322 56.483 56.100 0.101 0.000 0.968 19 R CB 0.189 30.514 30.300 0.042 0.000 0.974 19 R HN 0.358 nan 8.270 nan 0.000 0.439 20 E N 4.413 124.721 120.200 0.180 0.000 2.024 20 E HA -0.200 4.150 4.350 -0.000 0.000 0.163 20 E C -1.579 175.108 176.600 0.146 0.000 1.490 20 E CA -0.143 56.358 56.400 0.169 0.000 0.586 20 E CB -0.064 29.762 29.700 0.211 0.000 1.041 20 E HN 0.560 nan 8.360 nan 0.000 0.296 21 P HA -0.277 nan 4.420 nan 0.000 0.216 21 P C 1.217 178.541 177.300 0.041 0.000 1.150 21 P CA 1.904 65.051 63.100 0.078 0.000 0.843 21 P CB 0.144 31.876 31.700 0.054 0.000 0.787 22 A N -0.658 122.168 122.820 0.010 0.000 2.015 22 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 22 A C 2.336 179.877 177.584 -0.072 0.000 1.163 22 A CA 1.489 53.513 52.037 -0.022 0.000 0.646 22 A CB -1.256 17.729 19.000 -0.025 0.000 0.806 22 A HN 0.110 nan 8.150 nan 0.000 0.448 23 V N -2.503 117.331 119.914 -0.133 0.000 2.492 23 V HA -0.079 4.041 4.120 -0.000 0.000 0.241 23 V C 1.863 177.734 176.094 -0.373 0.000 1.041 23 V CA 1.254 63.348 62.300 -0.343 0.000 1.057 23 V CB -0.777 30.690 31.823 -0.594 0.000 0.711 23 V HN 0.654 nan 8.190 nan 0.000 0.468 24 Y N 0.285 120.606 120.300 0.034 0.000 2.467 24 Y HA 0.552 5.102 4.550 -0.000 0.000 0.250 24 Y C 1.357 177.287 175.900 0.051 0.000 1.155 24 Y CA 0.477 58.607 58.100 0.051 0.000 1.249 24 Y CB 0.661 39.160 38.460 0.064 0.000 1.146 24 Y HN 0.381 nan 8.280 nan 0.000 0.524 25 G N 0.141 109.027 108.800 0.143 0.000 2.660 25 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.247 25 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.247 25 G C 0.572 175.530 174.900 0.096 0.000 1.328 25 G CA -0.421 44.739 45.100 0.100 0.000 0.884 25 G HN 0.425 nan 8.290 nan 0.000 0.531 26 G N -0.990 107.852 108.800 0.070 0.000 3.377 26 G HA2 0.499 4.459 3.960 -0.000 0.000 0.257 26 G HA3 0.499 4.459 3.960 -0.000 0.000 0.257 26 G C 0.471 175.400 174.900 0.048 0.000 1.038 26 G CA 1.232 46.366 45.100 0.056 0.000 0.809 26 G HN 1.042 nan 8.290 nan 0.000 0.526 27 T N 2.079 116.663 114.554 0.051 0.000 2.817 27 T HA 0.434 4.784 4.350 -0.000 0.000 0.293 27 T C 0.856 175.577 174.700 0.034 0.000 0.964 27 T CA -0.128 61.992 62.100 0.033 0.000 1.085 27 T CB 1.432 70.314 68.868 0.024 0.000 0.921 27 T HN 0.292 nan 8.240 nan 0.000 0.502 28 T N 0.111 114.679 114.554 0.024 0.000 2.788 28 T HA 0.126 4.476 4.350 -0.000 0.000 0.287 28 T C 1.252 175.969 174.700 0.028 0.000 1.007 28 T CA -0.590 61.533 62.100 0.038 0.000 1.005 28 T CB 0.655 69.544 68.868 0.035 0.000 1.012 28 T HN 0.680 nan 8.240 nan 0.000 0.530 29 H N 0.323 119.374 119.070 -0.032 0.000 2.389 29 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 29 H C 1.209 176.498 175.328 -0.065 0.000 1.081 29 H CA 1.894 57.907 56.048 -0.058 0.000 1.345 29 H CB -0.104 29.628 29.762 -0.051 0.000 1.393 29 H HN 0.667 nan 8.280 nan 0.000 0.520 30 D N 0.657 121.092 120.400 0.058 0.000 2.144 30 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 30 D C 2.059 178.323 176.300 -0.061 0.000 0.984 30 D CA 1.009 55.013 54.000 0.007 0.000 0.834 30 D CB -0.180 40.636 40.800 0.026 0.000 0.955 30 D HN 0.589 nan 8.370 nan 0.000 0.465 31 E N -0.231 119.934 120.200 -0.059 0.000 2.152 31 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 31 E C 1.971 178.503 176.600 -0.113 0.000 0.983 31 E CA 0.051 56.412 56.400 -0.065 0.000 0.818 31 E CB 0.036 29.715 29.700 -0.035 0.000 0.758 31 E HN 0.102 nan 8.360 nan 0.000 0.467 32 L N 0.601 121.713 121.223 -0.184 0.000 2.056 32 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 32 L C 2.099 178.777 176.870 -0.319 0.000 1.078 32 L CA 1.314 55.988 54.840 -0.276 0.000 0.749 32 L CB -0.247 41.568 42.059 -0.406 0.000 0.901 32 L HN -0.064 nan 8.230 nan 0.000 0.433 33 V N 0.255 119.963 119.914 -0.343 0.000 2.295 33 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 33 V C 2.818 178.819 176.094 -0.154 0.000 1.049 33 V CA 1.711 63.857 62.300 -0.257 0.000 1.024 33 V CB -1.429 30.279 31.823 -0.191 0.000 0.648 33 V HN 0.613 nan 8.190 nan 0.000 0.447 34 A N -0.518 122.231 122.820 -0.117 0.000 1.930 34 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 34 A C 2.206 179.748 177.584 -0.069 0.000 1.175 34 A CA 1.602 53.593 52.037 -0.076 0.000 0.627 34 A CB -0.472 18.494 19.000 -0.056 0.000 0.815 34 A HN 0.510 nan 8.150 nan 0.000 0.443 35 L N -0.769 120.406 121.223 -0.080 0.000 2.093 35 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 35 L C 2.385 179.221 176.870 -0.056 0.000 1.085 35 L CA 0.956 55.761 54.840 -0.058 0.000 0.755 35 L CB -0.362 41.665 42.059 -0.054 0.000 0.904 35 L HN 0.368 nan 8.230 nan 0.000 0.435 36 I N -0.482 120.034 120.570 -0.090 0.000 2.286 36 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 36 I C 2.322 178.407 176.117 -0.053 0.000 1.104 36 I CA 1.192 62.447 61.300 -0.074 0.000 1.397 36 I CB -0.169 37.752 38.000 -0.132 0.000 1.072 36 I HN 0.241 nan 8.210 nan 0.000 0.417 37 E N 0.344 120.506 120.200 -0.064 0.000 2.150 37 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 37 E C 2.249 178.830 176.600 -0.032 0.000 0.985 37 E CA 0.671 57.042 56.400 -0.048 0.000 0.814 37 E CB -0.034 29.634 29.700 -0.053 0.000 0.752 37 E HN 0.326 nan 8.360 nan 0.000 0.466 38 R N 0.874 121.356 120.500 -0.031 0.000 2.073 38 R HA -0.158 4.182 4.340 -0.000 0.000 0.229 38 R C 2.121 178.414 176.300 -0.012 0.000 1.120 38 R CA 1.386 57.474 56.100 -0.020 0.000 0.967 38 R CB 0.075 30.363 30.300 -0.020 0.000 0.862 38 R HN -0.021 nan 8.270 nan 0.000 0.436 39 E N 0.200 120.394 120.200 -0.009 0.000 2.106 39 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 39 E C 1.608 178.210 176.600 0.004 0.000 0.984 39 E CA 1.469 57.870 56.400 0.002 0.000 0.806 39 E CB -0.069 29.638 29.700 0.011 0.000 0.750 39 E HN 0.416 nan 8.360 nan 0.000 0.458 40 A N 0.659 123.477 122.820 -0.002 0.000 1.898 40 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 40 A C 2.404 179.986 177.584 -0.004 0.000 1.181 40 A CA 1.786 53.823 52.037 -0.001 0.000 0.620 40 A CB -0.920 18.076 19.000 -0.008 0.000 0.819 40 A HN 0.360 nan 8.150 nan 0.000 0.442 41 A N -0.583 122.232 122.820 -0.008 0.000 2.015 41 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 41 A C 1.971 179.552 177.584 -0.005 0.000 1.163 41 A CA 1.669 53.701 52.037 -0.008 0.000 0.646 41 A CB -0.428 18.565 19.000 -0.011 0.000 0.806 41 A HN 0.670 nan 8.150 nan 0.000 0.448 42 E N -0.389 119.809 120.200 -0.003 0.000 2.152 42 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 42 E C 1.323 177.924 176.600 0.001 0.000 0.983 42 E CA 0.598 56.998 56.400 -0.001 0.000 0.818 42 E CB -0.070 29.630 29.700 0.001 0.000 0.758 42 E HN 0.627 nan 8.360 nan 0.000 0.467 43 L N -0.587 120.637 121.223 0.003 0.000 2.592 43 L HA 0.243 4.583 4.340 -0.000 0.000 0.227 43 L C 1.183 178.053 176.870 0.000 0.000 1.127 43 L CA 0.365 55.208 54.840 0.004 0.000 0.884 43 L CB 0.535 42.602 42.059 0.012 0.000 1.065 43 L HN 0.309 nan 8.230 nan 0.000 0.457 44 G N 0.550 109.348 108.800 -0.002 0.000 2.147 44 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 44 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 44 G C -0.036 174.862 174.900 -0.004 0.000 1.005 44 G CA 0.066 45.163 45.100 -0.005 0.000 0.713 44 G HN 0.241 nan 8.290 nan 0.000 0.515 45 L N -0.927 120.294 121.223 -0.002 0.000 2.313 45 L HA 0.744 5.084 4.340 -0.000 0.000 0.268 45 L C 0.257 177.123 176.870 -0.007 0.000 1.010 45 L CA -1.256 53.583 54.840 -0.002 0.000 0.814 45 L CB 1.691 43.753 42.059 0.005 0.000 1.304 45 L HN -0.135 nan 8.230 nan 0.000 0.441 46 K N 1.764 122.159 120.400 -0.009 0.000 2.449 46 K HA 0.583 4.903 4.320 -0.000 0.000 0.257 46 K C -1.154 175.433 176.600 -0.022 0.000 0.989 46 K CA -0.349 55.928 56.287 -0.016 0.000 0.916 46 K CB 1.655 34.146 32.500 -0.016 0.000 1.136 46 K HN 0.675 nan 8.250 nan 0.000 0.439 47 A N 3.578 126.380 122.820 -0.029 0.000 2.289 47 A HA 0.470 4.790 4.320 -0.000 0.000 0.298 47 A C -0.414 177.132 177.584 -0.062 0.000 1.208 47 A CA -0.579 51.435 52.037 -0.039 0.000 0.845 47 A CB 0.706 19.683 19.000 -0.038 0.000 1.125 47 A HN 0.357 nan 8.150 nan 0.000 0.517 48 V N 4.386 124.253 119.914 -0.079 0.000 2.313 48 V HA 0.293 4.413 4.120 -0.000 0.000 0.278 48 V C -0.244 175.756 176.094 -0.157 0.000 1.017 48 V CA -0.419 61.810 62.300 -0.118 0.000 0.823 48 V CB 1.064 32.809 31.823 -0.131 0.000 1.010 48 V HN 0.610 nan 8.190 nan 0.000 0.443 49 V N 6.282 126.102 119.914 -0.157 0.000 2.370 49 V HA 0.600 4.720 4.120 -0.000 0.000 0.279 49 V C 0.145 176.123 176.094 -0.193 0.000 1.029 49 V CA -0.606 61.595 62.300 -0.165 0.000 0.870 49 V CB 1.296 33.021 31.823 -0.163 0.000 0.984 49 V HN 0.830 nan 8.190 nan 0.000 0.451 50 R N 2.975 123.317 120.500 -0.264 0.000 2.725 50 R HA 0.593 4.933 4.340 -0.000 0.000 0.277 50 R C -1.210 175.003 176.300 -0.145 0.000 0.987 50 R CA -0.745 55.118 56.100 -0.395 0.000 0.901 50 R CB 2.469 32.052 30.300 -1.196 0.000 1.207 50 R HN 0.642 nan 8.270 nan 0.000 0.463 51 Q N 1.525 121.330 119.800 0.008 0.000 2.372 51 Q HA 0.529 4.869 4.340 -0.000 0.000 0.273 51 Q C -1.665 174.486 176.000 0.252 0.000 1.078 51 Q CA -0.274 55.577 55.803 0.080 0.000 0.806 51 Q CB 2.556 31.089 28.738 -0.343 0.000 1.332 51 Q HN 0.599 nan 8.270 nan 0.000 0.435 52 S N 2.218 118.058 115.700 0.233 0.000 2.533 52 S HA 0.331 4.801 4.470 -0.000 0.000 0.271 52 S C -0.753 173.858 174.600 0.018 0.000 1.143 52 S CA -0.466 57.796 58.200 0.102 0.000 0.891 52 S CB 1.082 64.269 63.200 -0.022 0.000 1.105 52 S HN 0.585 nan 8.310 nan 0.000 0.468 53 D N 1.643 122.031 120.400 -0.020 0.000 2.355 53 D HA 0.129 4.769 4.640 -0.000 0.000 0.218 53 D C 0.437 176.711 176.300 -0.044 0.000 1.004 53 D CA 0.592 54.576 54.000 -0.026 0.000 0.880 53 D CB 0.370 41.153 40.800 -0.027 0.000 0.911 53 D HN 0.324 nan 8.370 nan 0.000 0.528 54 S N 0.435 116.088 115.700 -0.078 0.000 2.452 54 S HA 0.067 4.537 4.470 -0.000 0.000 0.284 54 S C 1.126 175.649 174.600 -0.129 0.000 1.171 54 S CA -0.606 57.531 58.200 -0.106 0.000 1.064 54 S CB 1.533 64.650 63.200 -0.139 0.000 0.967 54 S HN 0.077 nan 8.310 nan 0.000 0.484 55 E N 4.625 124.767 120.200 -0.096 0.000 2.077 55 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 55 E C 1.964 178.481 176.600 -0.138 0.000 0.989 55 E CA 1.355 57.699 56.400 -0.094 0.000 0.800 55 E CB -0.292 29.370 29.700 -0.063 0.000 0.746 55 E HN 0.864 nan 8.360 nan 0.000 0.452 56 A N 0.741 123.478 122.820 -0.139 0.000 1.940 56 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 56 A C 2.118 179.550 177.584 -0.254 0.000 1.176 56 A CA 1.903 53.847 52.037 -0.154 0.000 0.631 56 A CB -0.635 18.295 19.000 -0.117 0.000 0.814 56 A HN 0.328 nan 8.150 nan 0.000 0.446 57 Q N -0.055 119.536 119.800 -0.349 0.000 2.079 57 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 57 Q C 1.854 177.367 176.000 -0.812 0.000 0.974 57 Q CA 1.548 56.959 55.803 -0.652 0.000 0.840 57 Q CB -0.480 27.822 28.738 -0.727 0.000 0.898 57 Q HN 0.670 nan 8.270 nan 0.000 0.430 58 L N -0.349 120.605 121.223 -0.448 0.000 2.046 58 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 58 L C 2.350 179.117 176.870 -0.172 0.000 1.077 58 L CA 1.061 55.797 54.840 -0.173 0.000 0.747 58 L CB -0.641 41.392 42.059 -0.044 0.000 0.896 58 L HN 0.269 nan 8.230 nan 0.000 0.432 59 L N -0.262 120.803 121.223 -0.263 0.000 2.012 59 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 59 L C 2.395 178.872 176.870 -0.656 0.000 1.073 59 L CA 1.470 56.047 54.840 -0.438 0.000 0.748 59 L CB -0.662 41.199 42.059 -0.330 0.000 0.891 59 L HN 0.313 nan 8.230 nan 0.000 0.431 60 D N -0.527 119.651 120.400 -0.369 0.000 2.123 60 D HA -0.233 4.407 4.640 -0.000 0.000 0.196 60 D C 2.007 178.300 176.300 -0.011 0.000 0.992 60 D CA 1.383 55.287 54.000 -0.160 0.000 0.833 60 D CB -0.053 40.618 40.800 -0.215 0.000 0.954 60 D HN 0.228 nan 8.370 nan 0.000 0.455 61 W N 0.292 121.544 121.300 -0.079 0.000 2.381 61 W HA 0.011 4.670 4.660 -0.000 0.000 0.301 61 W C 2.408 178.902 176.519 -0.042 0.000 1.205 61 W CA 0.085 57.406 57.345 -0.040 0.000 1.285 61 W CB -1.119 28.323 29.460 -0.031 0.000 1.133 61 W HN 0.088 nan 8.180 nan 0.000 0.521 62 I N -0.668 119.971 120.570 0.115 0.000 2.315 62 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 62 I C 2.251 178.422 176.117 0.090 0.000 1.117 62 I CA 1.570 62.900 61.300 0.051 0.000 1.404 62 I CB -0.822 37.166 38.000 -0.020 0.000 1.071 62 I HN 0.019 nan 8.210 nan 0.000 0.419 63 H N -0.212 118.905 119.070 0.079 0.000 2.319 63 H HA -0.216 4.340 4.556 -0.000 0.000 0.299 63 H C 2.261 177.628 175.328 0.065 0.000 1.092 63 H CA 1.358 57.440 56.048 0.056 0.000 1.302 63 H CB -0.103 29.680 29.762 0.036 0.000 1.373 63 H HN 0.417 nan 8.280 nan 0.000 0.497 64 Q N 0.213 120.143 119.800 0.216 0.000 2.124 64 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 64 Q C 2.591 178.659 176.000 0.113 0.000 0.977 64 Q CA 1.040 56.935 55.803 0.154 0.000 0.850 64 Q CB -0.018 28.822 28.738 0.170 0.000 0.901 64 Q HN 0.491 nan 8.270 nan 0.000 0.429 65 A N 0.685 123.572 122.820 0.112 0.000 2.014 65 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 65 A C 2.186 179.814 177.584 0.074 0.000 1.163 65 A CA 1.282 53.366 52.037 0.079 0.000 0.652 65 A CB -0.448 18.595 19.000 0.071 0.000 0.808 65 A HN 0.378 nan 8.150 nan 0.000 0.449 66 A N -0.042 122.834 122.820 0.092 0.000 1.929 66 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 66 A C 1.717 179.339 177.584 0.062 0.000 1.176 66 A CA 1.578 53.663 52.037 0.080 0.000 0.628 66 A CB -0.351 18.709 19.000 0.101 0.000 0.816 66 A HN 0.409 nan 8.150 nan 0.000 0.444 67 D N 0.109 120.549 120.400 0.066 0.000 2.183 67 D HA 0.024 4.664 4.640 -0.000 0.000 0.203 67 D C 1.898 178.222 176.300 0.041 0.000 0.969 67 D CA 1.408 55.437 54.000 0.048 0.000 0.842 67 D CB -0.185 40.645 40.800 0.049 0.000 0.957 67 D HN 0.425 nan 8.370 nan 0.000 0.484 68 A N 0.167 123.014 122.820 0.045 0.000 2.238 68 A HA 0.471 4.791 4.320 -0.000 0.000 0.210 68 A C 1.239 178.842 177.584 0.032 0.000 1.179 68 A CA 0.871 52.929 52.037 0.035 0.000 0.827 68 A CB -0.053 18.968 19.000 0.035 0.000 0.856 68 A HN 0.172 nan 8.150 nan 0.000 0.488 69 A N -0.004 122.837 122.820 0.036 0.000 2.687 69 A HA -0.183 4.137 4.320 -0.000 0.000 0.299 69 A C -0.076 177.528 177.584 0.033 0.000 1.497 69 A CA 1.270 53.328 52.037 0.035 0.000 0.751 69 A CB -2.241 16.776 19.000 0.029 0.000 1.048 69 A HN 0.665 nan 8.150 nan 0.000 0.464 70 E N 0.711 120.933 120.200 0.035 0.000 2.191 70 E HA 0.511 4.861 4.350 -0.000 0.000 0.274 70 E C -2.329 174.293 176.600 0.037 0.000 0.948 70 E CA -2.305 54.114 56.400 0.031 0.000 0.802 70 E CB 1.329 31.043 29.700 0.024 0.000 1.137 70 E HN 0.416 nan 8.360 nan 0.000 0.397 71 P HA 0.000 nan 4.420 nan 0.000 0.269 71 P C -0.693 176.631 177.300 0.040 0.000 1.209 71 P CA -0.058 63.069 63.100 0.046 0.000 0.776 71 P CB 0.683 32.416 31.700 0.056 0.000 0.876 72 V N 4.249 124.188 119.914 0.041 0.000 2.531 72 V HA 0.345 4.465 4.120 -0.000 0.000 0.301 72 V C 0.384 176.497 176.094 0.031 0.000 1.034 72 V CA -0.555 61.766 62.300 0.036 0.000 0.865 72 V CB 1.630 33.477 31.823 0.039 0.000 0.995 72 V HN 0.368 nan 8.190 nan 0.000 0.424 73 I N 5.927 126.520 120.570 0.038 0.000 2.307 73 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 73 I C -0.738 175.409 176.117 0.050 0.000 1.021 73 I CA -0.424 60.899 61.300 0.038 0.000 1.224 73 I CB 1.388 39.439 38.000 0.084 0.000 1.376 73 I HN 0.382 nan 8.210 nan 0.000 0.470 74 L N 7.803 129.026 121.223 0.001 0.000 2.325 74 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 74 L C -0.653 176.183 176.870 -0.056 0.000 1.004 74 L CA -0.108 54.738 54.840 0.010 0.000 0.823 74 L CB 1.320 43.384 42.059 0.008 0.000 1.236 74 L HN 0.433 nan 8.230 nan 0.000 0.415 75 N N 3.766 122.484 118.700 0.030 0.000 2.626 75 N HA 0.417 5.157 4.740 -0.000 0.000 0.242 75 N C 0.281 175.846 175.510 0.091 0.000 1.005 75 N CA 0.205 53.259 53.050 0.007 0.000 0.905 75 N CB 1.764 40.328 38.487 0.128 0.000 1.128 75 N HN 0.743 nan 8.380 nan 0.000 0.512 76 A N 2.103 124.972 122.820 0.081 0.000 2.206 76 A HA 0.384 4.704 4.320 -0.000 0.000 0.211 76 A C 1.417 179.053 177.584 0.087 0.000 1.158 76 A CA 0.808 52.893 52.037 0.080 0.000 0.761 76 A CB -0.755 18.276 19.000 0.051 0.000 0.801 76 A HN 0.895 nan 8.150 nan 0.000 0.473 77 G N -0.760 108.121 108.800 0.135 0.000 2.561 77 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.289 77 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.289 77 G C 1.381 176.333 174.900 0.086 0.000 1.169 77 G CA 0.460 45.628 45.100 0.114 0.000 0.980 77 G HN 1.273 nan 8.290 nan 0.000 0.550 78 G N -0.147 108.722 108.800 0.114 0.000 2.443 78 G HA2 0.158 4.118 3.960 -0.000 0.000 0.219 78 G HA3 0.158 4.118 3.960 -0.000 0.000 0.219 78 G C 1.889 176.866 174.900 0.128 0.000 1.131 78 G CA 1.264 46.477 45.100 0.188 0.000 0.775 78 G HN 0.774 nan 8.290 nan 0.000 0.547 79 L N 0.922 122.180 121.223 0.057 0.000 2.362 79 L HA -0.057 4.283 4.340 -0.000 0.000 0.219 79 L C 2.956 179.837 176.870 0.018 0.000 1.134 79 L CA 1.020 55.886 54.840 0.043 0.000 0.807 79 L CB -0.710 41.365 42.059 0.027 0.000 0.927 79 L HN 0.155 nan 8.230 nan 0.000 0.447 80 T N -1.630 112.860 114.554 -0.106 0.000 2.759 80 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 80 T C 1.546 176.166 174.700 -0.134 0.000 1.042 80 T CA 1.305 63.292 62.100 -0.189 0.000 1.140 80 T CB -0.283 68.357 68.868 -0.380 0.000 0.864 80 T HN 0.454 nan 8.240 nan 0.000 0.455 81 H N 0.297 119.485 119.070 0.197 0.000 2.553 81 H HA 0.228 4.784 4.556 -0.000 0.000 0.265 81 H C 2.197 177.720 175.328 0.325 0.000 0.964 81 H CA 1.389 57.557 56.048 0.200 0.000 1.156 81 H CB 0.072 29.947 29.762 0.188 0.000 1.411 81 H HN 0.571 nan 8.280 nan 0.000 0.558 82 T N -3.468 111.329 114.554 0.405 0.000 3.010 82 T HA 0.085 4.435 4.350 -0.000 0.000 0.252 82 T C 1.019 175.789 174.700 0.118 0.000 0.963 82 T CA -0.193 62.100 62.100 0.321 0.000 0.952 82 T CB 0.025 68.994 68.868 0.168 0.000 1.182 82 T HN 0.034 nan 8.240 nan 0.000 0.495 83 S N 1.445 117.172 115.700 0.045 0.000 2.399 83 S HA 0.454 4.924 4.470 -0.000 0.000 0.301 83 S C 1.127 175.557 174.600 -0.283 0.000 1.093 83 S CA -0.605 57.532 58.200 -0.105 0.000 1.077 83 S CB 0.606 63.784 63.200 -0.037 0.000 0.980 83 S HN 0.254 nan 8.310 nan 0.000 0.494 84 V N 5.824 125.488 119.914 -0.417 0.000 2.488 84 V HA -0.065 4.055 4.120 -0.000 0.000 0.246 84 V C 2.651 178.640 176.094 -0.176 0.000 1.046 84 V CA 1.903 63.961 62.300 -0.404 0.000 1.053 84 V CB -1.138 30.456 31.823 -0.383 0.000 0.679 84 V HN 0.920 nan 8.190 nan 0.000 0.458 85 A N 0.072 122.817 122.820 -0.125 0.000 1.908 85 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 85 A C 2.167 179.724 177.584 -0.045 0.000 1.181 85 A CA 2.199 54.198 52.037 -0.064 0.000 0.627 85 A CB -0.558 18.410 19.000 -0.053 0.000 0.818 85 A HN 0.446 nan 8.150 nan 0.000 0.445 86 L N -0.300 120.891 121.223 -0.054 0.000 2.093 86 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 86 L C 2.470 179.332 176.870 -0.012 0.000 1.085 86 L CA 2.167 56.986 54.840 -0.034 0.000 0.755 86 L CB -0.561 41.484 42.059 -0.023 0.000 0.904 86 L HN 0.488 nan 8.230 nan 0.000 0.435 87 R N -0.603 119.887 120.500 -0.016 0.000 2.081 87 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 87 R C 1.768 178.077 176.300 0.016 0.000 1.131 87 R CA 1.918 58.026 56.100 0.014 0.000 0.960 87 R CB -0.334 29.975 30.300 0.015 0.000 0.856 87 R HN 0.369 nan 8.270 nan 0.000 0.436 88 D N 0.220 120.620 120.400 0.000 0.000 2.178 88 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 88 D C 1.677 178.007 176.300 0.050 0.000 0.980 88 D CA 1.419 55.430 54.000 0.020 0.000 0.842 88 D CB -0.150 40.655 40.800 0.008 0.000 0.948 88 D HN 0.406 nan 8.370 nan 0.000 0.472 89 A N 0.038 122.891 122.820 0.055 0.000 1.898 89 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 89 A C 2.430 180.058 177.584 0.074 0.000 1.181 89 A CA 1.050 53.143 52.037 0.092 0.000 0.620 89 A CB -0.783 18.213 19.000 -0.006 0.000 0.819 89 A HN 0.346 nan 8.150 nan 0.000 0.442 90 C N -0.826 118.501 119.300 0.044 0.000 2.432 90 C HA 0.173 4.633 4.460 -0.000 0.000 0.282 90 C C 3.100 178.119 174.990 0.048 0.000 1.388 90 C CA 0.420 59.464 59.018 0.044 0.000 1.777 90 C CB -1.288 26.473 27.740 0.035 0.000 1.882 90 C HN 0.685 nan 8.230 nan 0.000 0.520 91 A N 0.013 122.862 122.820 0.048 0.000 2.172 91 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 91 A C 2.050 179.662 177.584 0.046 0.000 1.154 91 A CA 1.327 53.391 52.037 0.044 0.000 0.701 91 A CB -0.493 18.531 19.000 0.040 0.000 0.789 91 A HN 0.720 nan 8.150 nan 0.000 0.465 92 E N -0.615 119.620 120.200 0.058 0.000 2.442 92 E HA 0.104 4.454 4.350 -0.000 0.000 0.195 92 E C -0.271 176.363 176.600 0.057 0.000 1.030 92 E CA -0.318 56.117 56.400 0.058 0.000 0.869 92 E CB -0.062 29.685 29.700 0.078 0.000 0.857 92 E HN 0.607 nan 8.360 nan 0.000 0.505 93 L N 1.720 122.978 121.223 0.057 0.000 2.418 93 L HA 0.016 4.356 4.340 -0.000 0.000 0.274 93 L C 1.493 178.391 176.870 0.045 0.000 1.135 93 L CA -0.283 54.589 54.840 0.053 0.000 0.870 93 L CB 1.178 43.268 42.059 0.052 0.000 1.154 93 L HN 0.113 nan 8.230 nan 0.000 0.462 94 S N 1.728 117.454 115.700 0.043 0.000 2.439 94 S HA 0.119 4.589 4.470 -0.000 0.000 0.224 94 S C 0.942 175.567 174.600 0.042 0.000 1.029 94 S CA 0.114 58.338 58.200 0.039 0.000 0.946 94 S CB 0.128 63.349 63.200 0.034 0.000 0.797 94 S HN 0.639 nan 8.310 nan 0.000 0.504 95 A N 2.835 125.682 122.820 0.044 0.000 2.332 95 A HA 0.631 4.951 4.320 -0.000 0.000 0.258 95 A C -2.569 175.047 177.584 0.054 0.000 1.087 95 A CA -1.644 50.422 52.037 0.048 0.000 0.802 95 A CB -0.602 18.425 19.000 0.046 0.000 1.042 95 A HN 0.264 nan 8.150 nan 0.000 0.489 96 P HA 0.242 nan 4.420 nan 0.000 0.265 96 P C -0.877 176.458 177.300 0.058 0.000 1.193 96 P CA 0.107 63.253 63.100 0.076 0.000 0.765 96 P CB 0.325 32.103 31.700 0.130 0.000 0.823 97 L N 5.077 126.320 121.223 0.035 0.000 2.322 97 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 97 L C -1.052 175.805 176.870 -0.022 0.000 1.014 97 L CA -0.344 54.505 54.840 0.014 0.000 0.815 97 L CB 0.969 43.037 42.059 0.015 0.000 1.247 97 L HN 0.260 nan 8.230 nan 0.000 0.421 98 I N 4.845 125.393 120.570 -0.038 0.000 2.439 98 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 98 I C -0.605 175.443 176.117 -0.115 0.000 1.021 98 I CA -0.317 60.925 61.300 -0.095 0.000 1.091 98 I CB 1.705 39.635 38.000 -0.118 0.000 1.242 98 I HN 0.818 nan 8.210 nan 0.000 0.439 99 E N 6.509 126.624 120.200 -0.142 0.000 2.289 99 E HA 0.429 4.779 4.350 -0.000 0.000 0.278 99 E C -1.542 174.867 176.600 -0.318 0.000 1.032 99 E CA -0.361 55.912 56.400 -0.212 0.000 0.854 99 E CB 1.291 30.893 29.700 -0.163 0.000 1.046 99 E HN 0.432 nan 8.360 nan 0.000 0.409 100 V N 5.509 125.147 119.914 -0.461 0.000 2.604 100 V HA 0.333 4.453 4.120 -0.000 0.000 0.305 100 V C -0.754 174.934 176.094 -0.676 0.000 1.043 100 V CA -0.797 61.187 62.300 -0.528 0.000 0.888 100 V CB 1.842 33.264 31.823 -0.669 0.000 0.995 100 V HN 0.696 nan 8.190 nan 0.000 0.429 101 H N 4.131 123.102 119.070 -0.164 0.000 2.679 101 H HA 0.510 5.066 4.556 -0.000 0.000 0.360 101 H C 0.645 175.950 175.328 -0.039 0.000 1.105 101 H CA -0.603 55.406 56.048 -0.064 0.000 1.196 101 H CB 2.442 32.192 29.762 -0.019 0.000 1.636 101 H HN 0.471 nan 8.280 nan 0.000 0.531 102 I N 0.943 121.631 120.570 0.197 0.000 2.202 102 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 102 I C 1.253 177.455 176.117 0.142 0.000 1.091 102 I CA 0.963 62.377 61.300 0.190 0.000 1.368 102 I CB 0.069 38.264 38.000 0.324 0.000 1.058 102 I HN 0.403 nan 8.210 nan 0.000 0.410 103 S N 0.824 116.610 115.700 0.143 0.000 2.632 103 S HA 0.169 4.639 4.470 -0.000 0.000 0.271 103 S C 0.160 174.752 174.600 -0.015 0.000 1.260 103 S CA -0.744 57.449 58.200 -0.011 0.000 1.010 103 S CB 1.128 64.220 63.200 -0.180 0.000 0.965 103 S HN 0.185 nan 8.310 nan 0.000 0.534 104 N N 1.593 120.264 118.700 -0.048 0.000 2.466 104 N HA 0.049 4.789 4.740 -0.000 0.000 0.263 104 N C 0.800 176.244 175.510 -0.110 0.000 1.178 104 N CA -0.066 52.961 53.050 -0.039 0.000 0.983 104 N CB 0.387 38.865 38.487 -0.015 0.000 1.331 104 N HN 0.556 nan 8.380 nan 0.000 0.500 105 V N 4.360 124.158 119.914 -0.194 0.000 2.720 105 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 105 V C 1.506 177.355 176.094 -0.408 0.000 1.082 105 V CA 1.527 63.623 62.300 -0.339 0.000 1.101 105 V CB -0.629 30.934 31.823 -0.434 0.000 0.693 105 V HN 0.701 nan 8.190 nan 0.000 0.479 106 H N -0.746 118.245 119.070 -0.131 0.000 2.548 106 H HA 0.258 4.814 4.556 -0.000 0.000 0.268 106 H C 1.961 177.209 175.328 -0.135 0.000 0.975 106 H CA 0.983 56.946 56.048 -0.143 0.000 1.195 106 H CB 0.148 29.843 29.762 -0.110 0.000 1.397 106 H HN 0.527 nan 8.280 nan 0.000 0.572 107 A N 0.836 123.631 122.820 -0.042 0.000 2.308 107 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 107 A C 1.475 178.992 177.584 -0.112 0.000 1.216 107 A CA -0.177 51.822 52.037 -0.063 0.000 0.864 107 A CB 0.221 19.191 19.000 -0.051 0.000 0.902 107 A HN 0.160 nan 8.150 nan 0.000 0.499 108 R N -0.171 120.227 120.500 -0.170 0.000 2.942 108 R HA 0.451 4.791 4.340 -0.000 0.000 0.212 108 R C -0.562 175.576 176.300 -0.271 0.000 1.562 108 R CA -0.871 55.099 56.100 -0.217 0.000 0.941 108 R CB -0.048 30.098 30.300 -0.258 0.000 2.365 108 R HN 0.220 nan 8.270 nan 0.000 0.524 109 E N 1.530 121.489 120.200 -0.401 0.000 2.418 109 E HA -0.071 4.279 4.350 -0.000 0.000 0.261 109 E C 0.766 177.043 176.600 -0.537 0.000 1.070 109 E CA 0.096 56.191 56.400 -0.508 0.000 0.931 109 E CB 0.436 29.623 29.700 -0.855 0.000 0.954 109 E HN 0.335 nan 8.360 nan 0.000 0.439 110 E N 1.287 121.298 120.200 -0.315 0.000 2.085 110 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 110 E C 1.716 178.259 176.600 -0.094 0.000 0.994 110 E CA 1.059 57.376 56.400 -0.139 0.000 0.801 110 E CB -0.206 29.509 29.700 0.025 0.000 0.743 110 E HN 0.642 nan 8.360 nan 0.000 0.453 111 F N -0.141 119.797 119.950 -0.021 0.000 2.641 111 F HA 0.055 4.582 4.527 -0.000 0.000 0.298 111 F C 1.778 177.464 175.800 -0.190 0.000 1.146 111 F CA 0.489 58.477 58.000 -0.019 0.000 1.464 111 F CB -0.374 38.600 39.000 -0.042 0.000 1.101 111 F HN -0.182 nan 8.300 nan 0.000 0.585 112 R N 0.474 120.593 120.500 -0.635 0.000 2.300 112 R HA 0.204 4.544 4.340 -0.000 0.000 0.199 112 R C 1.362 177.398 176.300 -0.440 0.000 0.920 112 R CA 0.044 55.642 56.100 -0.837 0.000 1.046 112 R CB -0.052 29.738 30.300 -0.850 0.000 0.984 112 R HN 0.331 nan 8.270 nan 0.000 0.493 113 R N 0.188 120.454 120.500 -0.390 0.000 2.334 113 R HA 0.095 4.435 4.340 -0.000 0.000 0.220 113 R C -0.114 175.852 176.300 -0.558 0.000 0.917 113 R CA 0.315 56.138 56.100 -0.462 0.000 1.073 113 R CB 0.402 30.426 30.300 -0.460 0.000 1.056 113 R HN 0.248 nan 8.270 nan 0.000 0.506 114 H N -0.386 118.688 119.070 0.008 0.000 2.439 114 H HA 0.109 4.665 4.556 -0.000 0.000 0.230 114 H C -0.374 174.925 175.328 -0.049 0.000 1.420 114 H CA -0.387 55.648 56.048 -0.021 0.000 1.305 114 H CB 0.756 30.476 29.762 -0.070 0.000 1.667 114 H HN -0.048 nan 8.280 nan 0.000 0.515 115 S N 0.597 116.350 115.700 0.089 0.000 2.552 115 S HA -0.053 4.417 4.470 -0.000 0.000 0.289 115 S C 0.956 175.569 174.600 0.021 0.000 1.304 115 S CA -0.166 58.081 58.200 0.078 0.000 1.063 115 S CB 0.361 63.624 63.200 0.105 0.000 0.848 115 S HN 0.359 nan 8.310 nan 0.000 0.499 116 Y N 3.447 123.802 120.300 0.090 0.000 2.457 116 Y HA 0.138 4.688 4.550 -0.000 0.000 0.292 116 Y C 1.698 177.628 175.900 0.049 0.000 1.125 116 Y CA 0.828 58.969 58.100 0.068 0.000 1.254 116 Y CB -0.070 38.423 38.460 0.054 0.000 1.012 116 Y HN 0.594 nan 8.280 nan 0.000 0.555 117 L N -2.116 119.218 121.223 0.184 0.000 2.307 117 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 117 L C 2.292 179.209 176.870 0.078 0.000 1.099 117 L CA 0.478 55.385 54.840 0.111 0.000 0.816 117 L CB -0.469 41.636 42.059 0.076 0.000 0.952 117 L HN -0.036 nan 8.230 nan 0.000 0.455 118 S N 0.673 116.421 115.700 0.080 0.000 2.359 118 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 118 S C -0.390 174.238 174.600 0.047 0.000 1.035 118 S CA 1.597 59.832 58.200 0.058 0.000 1.018 118 S CB -1.048 62.195 63.200 0.072 0.000 0.876 118 S HN 0.308 nan 8.310 nan 0.000 0.448 119 P HA 0.016 nan 4.420 nan 0.000 0.222 119 P C 0.998 178.326 177.300 0.046 0.000 1.147 119 P CA 0.759 63.890 63.100 0.051 0.000 0.790 119 P CB -0.187 31.553 31.700 0.066 0.000 0.780 120 I N -5.800 114.800 120.570 0.050 0.000 4.018 120 I HA 0.400 4.570 4.170 -0.000 0.000 0.337 120 I C 0.794 176.929 176.117 0.029 0.000 1.327 120 I CA -0.813 60.513 61.300 0.042 0.000 1.100 120 I CB -0.600 37.431 38.000 0.052 0.000 1.025 120 I HN -0.274 nan 8.210 nan 0.000 0.396 121 A N 0.743 123.574 122.820 0.018 0.000 2.271 121 A HA 0.597 4.917 4.320 -0.000 0.000 0.288 121 A C 1.277 178.850 177.584 -0.017 0.000 1.094 121 A CA 0.108 52.143 52.037 -0.003 0.000 0.828 121 A CB 0.232 19.221 19.000 -0.019 0.000 1.091 121 A HN 0.282 nan 8.150 nan 0.000 0.493 122 T N 0.386 114.920 114.554 -0.033 0.000 2.770 122 T HA 0.286 4.636 4.350 -0.000 0.000 0.263 122 T C 0.948 175.578 174.700 -0.116 0.000 1.039 122 T CA 1.433 63.501 62.100 -0.052 0.000 1.142 122 T CB -0.189 68.659 68.868 -0.034 0.000 0.868 122 T HN 1.205 nan 8.240 nan 0.000 0.435 123 G N -0.115 108.587 108.800 -0.163 0.000 2.692 123 G HA2 0.553 4.513 3.960 -0.000 0.000 0.291 123 G HA3 0.553 4.513 3.960 -0.000 0.000 0.291 123 G C -1.950 172.857 174.900 -0.156 0.000 1.423 123 G CA -0.645 44.337 45.100 -0.197 0.000 0.843 123 G HN 0.150 nan 8.290 nan 0.000 0.486 124 V N 0.773 120.613 119.914 -0.123 0.000 2.588 124 V HA 0.558 4.678 4.120 -0.000 0.000 0.304 124 V C -0.395 175.645 176.094 -0.090 0.000 1.042 124 V CA -0.609 61.637 62.300 -0.090 0.000 0.877 124 V CB 1.588 33.405 31.823 -0.010 0.000 0.996 124 V HN 0.646 nan 8.190 nan 0.000 0.425 125 I N 4.586 125.086 120.570 -0.117 0.000 2.382 125 I HA 0.586 4.756 4.170 -0.000 0.000 0.286 125 I C -0.832 175.247 176.117 -0.063 0.000 1.002 125 I CA -0.667 60.575 61.300 -0.097 0.000 1.135 125 I CB 1.944 39.863 38.000 -0.135 0.000 1.288 125 I HN 0.313 nan 8.210 nan 0.000 0.448 126 V N 4.729 124.648 119.914 0.008 0.000 2.656 126 V HA 0.625 4.745 4.120 -0.000 0.000 0.307 126 V C 0.750 176.870 176.094 0.044 0.000 1.051 126 V CA -0.106 62.233 62.300 0.065 0.000 0.893 126 V CB 1.605 33.508 31.823 0.133 0.000 0.999 126 V HN 1.006 nan 8.190 nan 0.000 0.426 127 G N 3.829 112.654 108.800 0.041 0.000 2.159 127 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.256 127 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.256 127 G C 0.365 175.275 174.900 0.016 0.000 0.977 127 G CA 0.456 45.570 45.100 0.024 0.000 0.652 127 G HN 0.667 nan 8.290 nan 0.000 0.531 128 L N 0.449 121.678 121.223 0.011 0.000 2.653 128 L HA 0.455 4.795 4.340 -0.000 0.000 0.231 128 L C 1.891 178.777 176.870 0.027 0.000 1.153 128 L CA 0.297 55.144 54.840 0.010 0.000 0.933 128 L CB -0.430 41.628 42.059 -0.003 0.000 1.175 128 L HN 0.914 nan 8.230 nan 0.000 0.473 129 G N 0.950 109.777 108.800 0.045 0.000 2.552 129 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.265 129 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.265 129 G C 0.498 175.470 174.900 0.120 0.000 1.234 129 G CA 0.174 45.324 45.100 0.084 0.000 0.944 129 G HN 0.048 nan 8.290 nan 0.000 0.568 130 I N 0.959 121.619 120.570 0.150 0.000 2.361 130 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 130 I C 2.854 179.102 176.117 0.218 0.000 1.133 130 I CA 2.384 63.816 61.300 0.220 0.000 1.413 130 I CB -0.260 37.814 38.000 0.123 0.000 1.073 130 I HN 0.607 nan 8.210 nan 0.000 0.424 131 Q N 0.171 120.040 119.800 0.115 0.000 2.364 131 Q HA -0.148 4.192 4.340 -0.000 0.000 0.209 131 Q C 2.239 178.278 176.000 0.065 0.000 0.977 131 Q CA 1.147 57.000 55.803 0.083 0.000 0.885 131 Q CB -0.258 28.509 28.738 0.049 0.000 0.941 131 Q HN 0.624 nan 8.270 nan 0.000 0.464 132 G N -0.375 108.438 108.800 0.023 0.000 2.450 132 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 132 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 132 G C 0.806 175.633 174.900 -0.122 0.000 1.130 132 G CA 0.728 45.775 45.100 -0.087 0.000 0.760 132 G HN 0.400 nan 8.290 nan 0.000 0.557 133 Y N 0.521 120.814 120.300 -0.012 0.000 2.200 133 Y HA 0.058 4.608 4.550 -0.000 0.000 0.290 133 Y C 2.785 178.679 175.900 -0.010 0.000 1.137 133 Y CA 0.769 58.857 58.100 -0.019 0.000 1.163 133 Y CB -0.241 38.202 38.460 -0.030 0.000 0.988 133 Y HN 0.070 nan 8.280 nan 0.000 0.518 134 L N -0.669 120.649 121.223 0.159 0.000 2.093 134 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 134 L C 2.088 178.999 176.870 0.069 0.000 1.085 134 L CA 1.096 55.991 54.840 0.092 0.000 0.755 134 L CB -0.748 41.352 42.059 0.069 0.000 0.904 134 L HN 0.268 nan 8.230 nan 0.000 0.435 135 L N -0.045 121.210 121.223 0.054 0.000 2.141 135 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 135 L C 2.888 179.793 176.870 0.058 0.000 1.094 135 L CA 0.876 55.744 54.840 0.046 0.000 0.763 135 L CB -0.699 41.372 42.059 0.019 0.000 0.908 135 L HN 0.225 nan 8.230 nan 0.000 0.437 136 A N 0.154 122.995 122.820 0.036 0.000 1.969 136 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 136 A C 2.252 179.901 177.584 0.108 0.000 1.169 136 A CA 1.197 53.258 52.037 0.040 0.000 0.635 136 A CB -0.516 18.476 19.000 -0.013 0.000 0.810 136 A HN 0.346 nan 8.150 nan 0.000 0.445 137 L N -1.321 119.959 121.223 0.095 0.000 2.093 137 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 137 L C 2.748 179.675 176.870 0.094 0.000 1.085 137 L CA 1.530 56.423 54.840 0.088 0.000 0.755 137 L CB -0.356 41.742 42.059 0.065 0.000 0.904 137 L HN 0.404 nan 8.230 nan 0.000 0.435 138 R N -0.901 119.658 120.500 0.099 0.000 2.092 138 R HA -0.228 4.112 4.340 -0.000 0.000 0.231 138 R C 2.419 178.798 176.300 0.132 0.000 1.119 138 R CA 1.418 57.574 56.100 0.093 0.000 0.970 138 R CB -0.321 30.027 30.300 0.081 0.000 0.864 138 R HN 0.294 nan 8.270 nan 0.000 0.440 139 Y N 0.853 121.181 120.300 0.046 0.000 2.181 139 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 139 Y C 1.641 177.621 175.900 0.134 0.000 1.146 139 Y CA 1.693 59.833 58.100 0.066 0.000 1.164 139 Y CB -0.125 38.320 38.460 -0.026 0.000 0.982 139 Y HN 0.023 nan 8.280 nan 0.000 0.515 140 L N -0.192 121.105 121.223 0.123 0.000 2.291 140 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 140 L C 2.657 179.540 176.870 0.021 0.000 1.120 140 L CA 0.763 55.634 54.840 0.052 0.000 0.799 140 L CB -0.788 41.337 42.059 0.109 0.000 0.925 140 L HN 0.316 nan 8.230 nan 0.000 0.446 141 A N -0.117 122.719 122.820 0.027 0.000 2.121 141 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 141 A C 1.972 179.536 177.584 -0.033 0.000 1.154 141 A CA 1.331 53.370 52.037 0.004 0.000 0.679 141 A CB -0.218 18.791 19.000 0.015 0.000 0.795 141 A HN 0.493 nan 8.150 nan 0.000 0.458 142 E N -1.807 118.359 120.200 -0.056 0.000 2.526 142 E HA 0.156 4.506 4.350 -0.000 0.000 0.208 142 E C -0.400 175.968 176.600 -0.385 0.000 0.997 142 E CA -0.114 56.182 56.400 -0.173 0.000 0.961 142 E CB 0.308 29.908 29.700 -0.167 0.000 1.030 142 E HN 0.764 nan 8.360 nan 0.000 0.483 143 H N 0.000 118.926 119.070 -0.240 0.000 2.539 143 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 143 H CA 0.000 55.913 56.048 -0.225 0.000 1.023 143 H CB 0.000 29.521 29.762 -0.402 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496