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 1c7b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 L N 2.574 123.808 121.223 0.019 0.000 2.261 2 L HA 0.363 4.702 4.340 -0.001 0.000 0.289 2 L C 0.581 177.464 176.870 0.021 0.000 1.059 2 L CA -0.547 54.313 54.840 0.034 0.000 0.816 2 L CB 1.086 43.183 42.059 0.064 0.000 1.191 2 L HN 0.274 nan 8.230 nan 0.000 0.431 3 S N 3.294 119.003 115.700 0.015 0.000 2.600 3 S HA 0.303 4.772 4.470 -0.001 0.000 0.265 3 S C -1.780 172.824 174.600 0.006 0.000 1.325 3 S CA -1.116 57.089 58.200 0.008 0.000 1.002 3 S CB 1.006 64.208 63.200 0.003 0.000 0.921 3 S HN 0.355 nan 8.310 nan 0.000 0.554 4 P HA -0.064 nan 4.420 nan 0.000 0.216 4 P C 1.474 178.772 177.300 -0.003 0.000 1.153 4 P CA 2.005 65.105 63.100 -0.000 0.000 0.858 4 P CB -0.272 31.427 31.700 -0.001 0.000 0.789 5 A N -0.549 122.270 122.820 -0.003 0.000 2.014 5 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 5 A C 1.980 179.561 177.584 -0.006 0.000 1.163 5 A CA 1.600 53.634 52.037 -0.005 0.000 0.652 5 A CB -1.161 17.836 19.000 -0.005 0.000 0.808 5 A HN 0.079 nan 8.150 nan 0.000 0.449 6 D N 0.205 120.605 120.400 -0.001 0.000 2.117 6 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 6 D C 1.860 178.152 176.300 -0.014 0.000 0.987 6 D CA 1.317 55.319 54.000 0.003 0.000 0.829 6 D CB -0.200 40.614 40.800 0.023 0.000 0.961 6 D HN 0.499 nan 8.370 nan 0.000 0.460 7 K N 0.123 120.515 120.400 -0.014 0.000 2.057 7 K HA -0.063 4.256 4.320 -0.001 0.000 0.207 7 K C 2.190 178.759 176.600 -0.052 0.000 1.049 7 K CA 1.070 57.333 56.287 -0.040 0.000 0.931 7 K CB -0.203 32.284 32.500 -0.021 0.000 0.714 7 K HN 0.014 nan 8.250 nan 0.000 0.440 8 T N 1.580 116.116 114.554 -0.029 0.000 2.746 8 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 8 T C 1.593 176.281 174.700 -0.021 0.000 1.039 8 T CA 1.325 63.411 62.100 -0.022 0.000 1.142 8 T CB -0.236 68.625 68.868 -0.012 0.000 0.866 8 T HN 0.200 nan 8.240 nan 0.000 0.444 9 N N 0.864 119.552 118.700 -0.019 0.000 2.120 9 N HA -0.060 4.679 4.740 -0.001 0.000 0.188 9 N C 1.967 177.467 175.510 -0.016 0.000 1.024 9 N CA 0.793 53.837 53.050 -0.009 0.000 0.852 9 N CB -0.662 37.822 38.487 -0.006 0.000 1.003 9 N HN 0.230 nan 8.380 nan 0.000 0.424 10 V N 1.710 121.580 119.914 -0.073 0.000 2.358 10 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 10 V C 2.141 178.182 176.094 -0.089 0.000 1.047 10 V CA 1.447 63.654 62.300 -0.156 0.000 1.035 10 V CB -0.382 31.169 31.823 -0.452 0.000 0.658 10 V HN 0.302 nan 8.190 nan 0.000 0.452 11 K N 0.631 120.983 120.400 -0.080 0.000 2.057 11 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 11 K C 2.344 178.972 176.600 0.047 0.000 1.049 11 K CA 1.497 57.776 56.287 -0.014 0.000 0.931 11 K CB -0.451 32.030 32.500 -0.032 0.000 0.714 11 K HN 0.461 nan 8.250 nan 0.000 0.440 12 A N 1.692 124.530 122.820 0.031 0.000 1.902 12 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 12 A C 2.409 180.037 177.584 0.073 0.000 1.181 12 A CA 1.851 53.914 52.037 0.043 0.000 0.623 12 A CB -0.682 18.336 19.000 0.029 0.000 0.818 12 A HN 0.333 nan 8.150 nan 0.000 0.443 13 A N -1.719 121.159 122.820 0.098 0.000 1.898 13 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 13 A C 2.153 179.847 177.584 0.184 0.000 1.181 13 A CA 1.246 53.369 52.037 0.143 0.000 0.620 13 A CB -0.841 18.266 19.000 0.178 0.000 0.819 13 A HN 0.816 nan 8.150 nan 0.000 0.442 14 W N 0.617 121.906 121.300 -0.018 0.000 2.402 14 W HA -0.096 4.563 4.660 -0.001 0.000 0.286 14 W C 2.132 178.648 176.519 -0.005 0.000 1.221 14 W CA 1.144 58.482 57.345 -0.012 0.000 1.257 14 W CB -0.225 29.195 29.460 -0.067 0.000 1.120 14 W HN 0.426 nan 8.180 nan 0.000 0.551 15 G N 0.883 109.752 108.800 0.114 0.000 2.442 15 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.219 15 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.219 15 G C 1.393 176.273 174.900 -0.033 0.000 1.141 15 G CA 1.427 46.542 45.100 0.025 0.000 0.763 15 G HN 0.150 nan 8.290 nan 0.000 0.554 16 K N 0.413 120.806 120.400 -0.011 0.000 2.147 16 K HA 0.033 4.353 4.320 -0.001 0.000 0.205 16 K C 2.404 178.972 176.600 -0.054 0.000 1.049 16 K CA 1.044 57.326 56.287 -0.010 0.000 0.936 16 K CB -0.558 31.961 32.500 0.032 0.000 0.722 16 K HN 0.173 nan 8.250 nan 0.000 0.446 17 V N 0.058 119.875 119.914 -0.162 0.000 2.295 17 V HA -0.096 4.023 4.120 -0.001 0.000 0.246 17 V C 1.814 177.707 176.094 -0.334 0.000 1.049 17 V CA 1.664 63.787 62.300 -0.295 0.000 1.024 17 V CB -1.310 30.093 31.823 -0.700 0.000 0.648 17 V HN 0.726 nan 8.190 nan 0.000 0.447 18 G N 0.255 108.848 108.800 -0.345 0.000 2.665 18 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.326 18 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.326 18 G C 1.114 175.828 174.900 -0.311 0.000 1.231 18 G CA 0.824 45.772 45.100 -0.253 0.000 0.992 18 G HN 1.204 nan 8.290 nan 0.000 0.549 19 A N -1.044 121.577 122.820 -0.331 0.000 2.208 19 A HA 0.276 4.595 4.320 -0.001 0.000 0.209 19 A C 1.656 178.911 177.584 -0.549 0.000 1.161 19 A CA 1.609 53.411 52.037 -0.392 0.000 0.782 19 A CB -0.332 18.438 19.000 -0.384 0.000 0.816 19 A HN 0.693 nan 8.150 nan 0.000 0.477 20 H N -0.771 118.002 119.070 -0.494 0.000 2.539 20 H HA 0.284 4.839 4.556 -0.001 0.000 0.267 20 H C 2.164 176.944 175.328 -0.913 0.000 0.982 20 H CA 0.578 56.161 56.048 -0.775 0.000 1.146 20 H CB -0.006 29.044 29.762 -1.186 0.000 1.382 20 H HN 0.553 nan 8.280 nan 0.000 0.577 21 A N 0.859 123.353 122.820 -0.542 0.000 1.883 21 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 21 A C 2.767 180.242 177.584 -0.182 0.000 1.186 21 A CA 1.680 53.472 52.037 -0.408 0.000 0.624 21 A CB -1.076 17.753 19.000 -0.285 0.000 0.822 21 A HN 0.449 nan 8.150 nan 0.000 0.444 22 G N -0.497 108.219 108.800 -0.140 0.000 2.422 22 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 22 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 22 G C 1.490 176.370 174.900 -0.034 0.000 1.146 22 G CA 1.202 46.270 45.100 -0.053 0.000 0.769 22 G HN 0.735 nan 8.290 nan 0.000 0.547 23 E N -0.718 119.432 120.200 -0.083 0.000 2.072 23 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 23 E C 2.095 178.777 176.600 0.137 0.000 0.985 23 E CA 0.730 57.135 56.400 0.008 0.000 0.801 23 E CB -0.251 29.449 29.700 0.000 0.000 0.750 23 E HN 0.454 nan 8.360 nan 0.000 0.452 24 Y N 0.460 120.696 120.300 -0.106 0.000 2.293 24 Y HA 0.041 4.590 4.550 -0.001 0.000 0.291 24 Y C 2.526 178.413 175.900 -0.022 0.000 1.137 24 Y CA 0.989 59.020 58.100 -0.114 0.000 1.202 24 Y CB -1.232 37.121 38.460 -0.178 0.000 0.990 24 Y HN 0.204 nan 8.280 nan 0.000 0.537 25 G N -0.245 108.651 108.800 0.160 0.000 2.418 25 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 25 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 25 G C 1.981 176.928 174.900 0.077 0.000 1.158 25 G CA 1.201 46.371 45.100 0.117 0.000 0.771 25 G HN 0.441 nan 8.290 nan 0.000 0.545 26 A N 0.686 123.553 122.820 0.078 0.000 1.933 26 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 26 A C 2.159 179.787 177.584 0.074 0.000 1.175 26 A CA 2.049 54.131 52.037 0.075 0.000 0.628 26 A CB -0.443 18.597 19.000 0.067 0.000 0.814 26 A HN 0.507 nan 8.150 nan 0.000 0.444 27 E N -0.181 120.074 120.200 0.092 0.000 2.106 27 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 27 E C 2.053 178.671 176.600 0.029 0.000 0.984 27 E CA 0.906 57.356 56.400 0.084 0.000 0.806 27 E CB -0.236 29.530 29.700 0.109 0.000 0.750 27 E HN 0.534 nan 8.360 nan 0.000 0.458 28 A N 0.956 123.789 122.820 0.020 0.000 1.930 28 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 28 A C 2.158 179.684 177.584 -0.097 0.000 1.175 28 A CA 0.877 52.903 52.037 -0.019 0.000 0.627 28 A CB -0.532 18.479 19.000 0.019 0.000 0.815 28 A HN 0.295 nan 8.150 nan 0.000 0.443 29 L N -0.811 120.330 121.223 -0.137 0.000 2.046 29 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 29 L C 2.637 179.196 176.870 -0.518 0.000 1.077 29 L CA 1.887 56.481 54.840 -0.411 0.000 0.747 29 L CB -0.472 41.416 42.059 -0.284 0.000 0.896 29 L HN 0.606 nan 8.230 nan 0.000 0.432 30 E N 0.343 120.466 120.200 -0.128 0.000 2.110 30 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 30 E C 2.337 178.938 176.600 0.001 0.000 0.988 30 E CA 1.023 57.452 56.400 0.048 0.000 0.804 30 E CB 0.111 29.902 29.700 0.152 0.000 0.745 30 E HN 0.334 nan 8.360 nan 0.000 0.458 31 R N -0.095 120.379 120.500 -0.044 0.000 2.081 31 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 31 R C 2.529 178.811 176.300 -0.030 0.000 1.131 31 R CA 1.652 57.729 56.100 -0.038 0.000 0.960 31 R CB -0.301 29.973 30.300 -0.044 0.000 0.856 31 R HN 0.342 nan 8.270 nan 0.000 0.436 32 M N -0.014 119.546 119.600 -0.067 0.000 2.086 32 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 32 M C 1.358 177.708 176.300 0.083 0.000 1.067 32 M CA 1.776 57.099 55.300 0.038 0.000 1.116 32 M CB -0.016 32.503 32.600 -0.136 0.000 1.348 32 M HN 0.017 nan 8.290 nan 0.000 0.407 33 F N 0.543 120.545 119.950 0.087 0.000 2.216 33 F HA -0.144 4.383 4.527 0.001 0.000 0.300 33 F C 2.074 177.897 175.800 0.039 0.000 1.085 33 F CA 1.090 59.131 58.000 0.068 0.000 1.326 33 F CB -0.997 38.018 39.000 0.025 0.000 1.027 33 F HN 0.169 nan 8.300 nan 0.000 0.497 34 L N -1.542 119.780 121.223 0.165 0.000 2.162 34 L HA -0.110 4.230 4.340 -0.001 0.000 0.205 34 L C 2.304 179.141 176.870 -0.056 0.000 1.086 34 L CA 1.013 55.885 54.840 0.054 0.000 0.778 34 L CB -0.582 41.487 42.059 0.017 0.000 0.928 34 L HN 0.006 nan 8.230 nan 0.000 0.446 35 S N -0.753 114.838 115.700 -0.182 0.000 2.425 35 S HA 0.074 4.543 4.470 -0.001 0.000 0.225 35 S C 0.269 174.446 174.600 -0.705 0.000 1.024 35 S CA 0.610 58.494 58.200 -0.527 0.000 0.951 35 S CB 0.118 62.805 63.200 -0.855 0.000 0.796 35 S HN 0.176 nan 8.310 nan 0.000 0.498 36 F N 0.902 120.909 119.950 0.096 0.000 2.622 36 F HA 0.408 4.934 4.527 -0.002 0.000 0.338 36 F C -2.377 173.509 175.800 0.144 0.000 1.334 36 F CA -2.540 55.523 58.000 0.105 0.000 1.179 36 F CB 0.958 40.018 39.000 0.100 0.000 1.471 36 F HN -0.056 nan 8.300 nan 0.000 0.576 37 P HA -0.152 nan 4.420 nan 0.000 0.221 37 P C 1.757 179.178 177.300 0.203 0.000 1.145 37 P CA 1.540 64.754 63.100 0.191 0.000 0.795 37 P CB -0.142 31.624 31.700 0.111 0.000 0.775 38 T N -3.784 110.896 114.554 0.209 0.000 2.977 38 T HA -0.131 4.219 4.350 -0.001 0.000 0.271 38 T C 1.601 176.442 174.700 0.234 0.000 1.105 38 T CA 1.751 63.955 62.100 0.173 0.000 1.116 38 T CB -1.705 67.255 68.868 0.154 0.000 0.878 38 T HN 0.240 nan 8.240 nan 0.000 0.509 39 T N -0.263 114.497 114.554 0.344 0.000 3.035 39 T HA 0.110 4.459 4.350 -0.001 0.000 0.268 39 T C 1.722 176.769 174.700 0.578 0.000 1.109 39 T CA 0.393 62.785 62.100 0.486 0.000 1.119 39 T CB -0.409 68.734 68.868 0.460 0.000 0.900 39 T HN 0.425 nan 8.240 nan 0.000 0.503 40 K N 1.411 122.042 120.400 0.386 0.000 2.442 40 K HA -0.035 4.285 4.320 -0.001 0.000 0.198 40 K C 2.460 179.137 176.600 0.128 0.000 1.042 40 K CA 1.409 57.816 56.287 0.199 0.000 0.958 40 K CB -0.337 32.179 32.500 0.028 0.000 0.766 40 K HN 0.670 nan 8.250 nan 0.000 0.474 41 T N -2.004 112.579 114.554 0.050 0.000 3.007 41 T HA -0.127 4.222 4.350 -0.001 0.000 0.270 41 T C 1.432 175.949 174.700 -0.305 0.000 1.107 41 T CA 0.794 62.799 62.100 -0.159 0.000 1.118 41 T CB -0.257 68.442 68.868 -0.281 0.000 0.889 41 T HN 0.168 nan 8.240 nan 0.000 0.506 42 Y N -0.037 120.252 120.300 -0.019 0.000 2.511 42 Y HA 0.419 4.969 4.550 0.000 0.000 0.279 42 Y C 0.535 176.097 175.900 -0.564 0.000 1.157 42 Y CA -0.769 57.158 58.100 -0.287 0.000 1.300 42 Y CB 0.088 38.318 38.460 -0.383 0.000 1.052 42 Y HN 0.257 nan 8.280 nan 0.000 0.529 43 F N 0.269 120.205 119.950 -0.025 0.000 2.818 43 F HA 0.337 4.864 4.527 -0.001 0.000 0.369 43 F C -1.798 173.920 175.800 -0.136 0.000 1.327 43 F CA -1.817 56.040 58.000 -0.238 0.000 1.211 43 F CB 0.603 39.309 39.000 -0.491 0.000 1.036 43 F HN -0.108 nan 8.300 nan 0.000 0.510 44 P HA -0.138 nan 4.420 nan 0.000 0.233 44 P C 0.987 178.385 177.300 0.163 0.000 1.167 44 P CA 1.282 64.439 63.100 0.095 0.000 0.770 44 P CB -0.166 31.565 31.700 0.051 0.000 0.837 45 H N -2.755 116.366 119.070 0.084 0.000 2.526 45 H HA 0.229 4.784 4.556 -0.001 0.000 0.274 45 H C -0.316 175.224 175.328 0.355 0.000 0.999 45 H CA -0.586 55.560 56.048 0.162 0.000 1.157 45 H CB -0.609 29.235 29.762 0.137 0.000 1.407 45 H HN -0.026 nan 8.280 nan 0.000 0.568 46 F N 1.872 121.666 119.950 -0.260 0.000 2.458 46 F HA 0.231 4.756 4.527 -0.003 0.000 0.330 46 F C 0.288 176.012 175.800 -0.128 0.000 1.082 46 F CA -1.961 55.903 58.000 -0.227 0.000 0.995 46 F CB 1.564 40.417 39.000 -0.244 0.000 1.170 46 F HN -0.013 nan 8.300 nan 0.000 0.478 47 D N 3.051 123.447 120.400 -0.006 0.000 2.338 47 D HA 0.141 4.780 4.640 -0.001 0.000 0.255 47 D C 0.359 176.646 176.300 -0.022 0.000 1.237 47 D CA 0.367 54.352 54.000 -0.025 0.000 0.883 47 D CB 0.486 41.253 40.800 -0.055 0.000 1.087 47 D HN 0.502 nan 8.370 nan 0.000 0.485 48 L N 2.715 123.917 121.223 -0.034 0.000 2.700 48 L HA 0.098 4.437 4.340 -0.001 0.000 0.234 48 L C 0.939 177.812 176.870 0.004 0.000 1.156 48 L CA -0.332 54.468 54.840 -0.067 0.000 0.946 48 L CB -0.328 41.578 42.059 -0.255 0.000 1.216 48 L HN 0.323 nan 8.230 nan 0.000 0.493 49 S N -1.519 114.188 115.700 0.013 0.000 2.566 49 S HA -0.059 4.411 4.470 -0.001 0.000 0.280 49 S C 0.145 174.796 174.600 0.086 0.000 1.343 49 S CA -0.436 57.793 58.200 0.049 0.000 1.036 49 S CB 0.323 63.540 63.200 0.028 0.000 0.866 49 S HN 0.325 nan 8.310 nan 0.000 0.526 50 H N 1.356 120.443 119.070 0.029 0.000 3.070 50 H HA 0.361 4.917 4.556 -0.001 0.000 0.313 50 H C 1.600 176.945 175.328 0.028 0.000 0.997 50 H CA 1.455 57.526 56.048 0.038 0.000 1.438 50 H CB -0.361 29.419 29.762 0.031 0.000 1.455 50 H HN 1.205 nan 8.280 nan 0.000 0.575 51 G N 3.197 111.701 108.800 -0.494 0.000 2.179 51 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.260 51 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.260 51 G C 0.487 175.283 174.900 -0.174 0.000 0.977 51 G CA 0.549 45.396 45.100 -0.420 0.000 0.641 51 G HN 1.149 nan 8.290 nan 0.000 0.533 52 S N 0.152 115.788 115.700 -0.108 0.000 2.558 52 S HA 0.512 4.981 4.470 -0.001 0.000 0.291 52 S C 1.850 176.397 174.600 -0.089 0.000 1.306 52 S CA 0.681 58.832 58.200 -0.082 0.000 1.056 52 S CB 1.427 64.586 63.200 -0.068 0.000 0.836 52 S HN 1.818 nan 8.310 nan 0.000 0.504 53 A N 3.163 125.925 122.820 -0.097 0.000 1.972 53 A HA -0.082 4.238 4.320 -0.001 0.000 0.219 53 A C 2.304 179.813 177.584 -0.125 0.000 1.169 53 A CA 1.597 53.580 52.037 -0.091 0.000 0.635 53 A CB -0.812 18.140 19.000 -0.080 0.000 0.810 53 A HN 0.957 nan 8.150 nan 0.000 0.446 54 Q N -0.670 118.990 119.800 -0.234 0.000 2.079 54 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 54 Q C 2.098 177.958 176.000 -0.233 0.000 0.974 54 Q CA 1.640 57.170 55.803 -0.455 0.000 0.840 54 Q CB -0.242 27.884 28.738 -1.020 0.000 0.898 54 Q HN 0.497 nan 8.270 nan 0.000 0.430 55 V N 1.169 121.040 119.914 -0.073 0.000 2.358 55 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 55 V C 1.996 178.168 176.094 0.130 0.000 1.047 55 V CA 1.647 64.038 62.300 0.152 0.000 1.035 55 V CB -0.398 31.521 31.823 0.160 0.000 0.658 55 V HN 0.294 nan 8.190 nan 0.000 0.452 56 K N 0.370 120.795 120.400 0.043 0.000 2.057 56 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 56 K C 2.245 178.878 176.600 0.055 0.000 1.049 56 K CA 1.537 57.845 56.287 0.035 0.000 0.931 56 K CB -0.616 31.879 32.500 -0.008 0.000 0.714 56 K HN 0.553 nan 8.250 nan 0.000 0.440 57 G N 0.438 109.270 108.800 0.052 0.000 2.408 57 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.217 57 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.217 57 G C 1.330 176.328 174.900 0.164 0.000 1.150 57 G CA 0.968 46.115 45.100 0.077 0.000 0.776 57 G HN 0.343 nan 8.290 nan 0.000 0.542 58 H N 0.696 119.852 119.070 0.143 0.000 2.395 58 H HA 0.054 4.610 4.556 0.000 0.000 0.299 58 H C 2.673 178.109 175.328 0.181 0.000 1.070 58 H CA 1.686 57.879 56.048 0.242 0.000 1.356 58 H CB -0.518 29.509 29.762 0.442 0.000 1.401 58 H HN 0.207 nan 8.280 nan 0.000 0.524 59 G N 0.287 109.147 108.800 0.100 0.000 2.442 59 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.219 59 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.219 59 G C 1.750 176.659 174.900 0.015 0.000 1.141 59 G CA 1.187 46.304 45.100 0.028 0.000 0.763 59 G HN 0.414 nan 8.290 nan 0.000 0.554 60 K N 0.729 121.147 120.400 0.031 0.000 2.103 60 K HA 0.074 4.394 4.320 -0.001 0.000 0.204 60 K C 2.302 178.925 176.600 0.039 0.000 1.052 60 K CA 1.226 57.532 56.287 0.032 0.000 0.945 60 K CB -0.220 32.297 32.500 0.028 0.000 0.722 60 K HN 0.248 nan 8.250 nan 0.000 0.443 61 K N -0.299 120.115 120.400 0.025 0.000 2.097 61 K HA -0.018 4.301 4.320 -0.001 0.000 0.205 61 K C 1.876 178.483 176.600 0.013 0.000 1.050 61 K CA 1.217 57.525 56.287 0.035 0.000 0.938 61 K CB -0.066 32.476 32.500 0.070 0.000 0.718 61 K HN -0.075 nan 8.250 nan 0.000 0.442 62 V N 1.172 121.041 119.914 -0.075 0.000 2.343 62 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 62 V C 2.257 178.405 176.094 0.089 0.000 1.051 62 V CA 2.071 64.357 62.300 -0.024 0.000 1.036 62 V CB -0.647 31.126 31.823 -0.083 0.000 0.654 62 V HN 0.371 nan 8.190 nan 0.000 0.451 63 A N -0.211 122.684 122.820 0.126 0.000 1.902 63 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 63 A C 1.985 179.733 177.584 0.274 0.000 1.181 63 A CA 1.999 54.193 52.037 0.261 0.000 0.623 63 A CB -0.621 18.495 19.000 0.193 0.000 0.818 63 A HN 0.521 nan 8.150 nan 0.000 0.443 64 D N 0.058 120.557 120.400 0.166 0.000 2.117 64 D HA -0.053 4.586 4.640 -0.001 0.000 0.197 64 D C 2.217 178.603 176.300 0.142 0.000 0.987 64 D CA 1.535 55.625 54.000 0.151 0.000 0.829 64 D CB -0.376 40.485 40.800 0.103 0.000 0.961 64 D HN 0.415 nan 8.370 nan 0.000 0.460 65 A N 0.315 123.204 122.820 0.114 0.000 1.933 65 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 65 A C 2.346 179.968 177.584 0.064 0.000 1.175 65 A CA 0.836 52.926 52.037 0.087 0.000 0.628 65 A CB -0.666 18.380 19.000 0.077 0.000 0.814 65 A HN 0.220 nan 8.150 nan 0.000 0.444 66 L N -0.854 120.404 121.223 0.059 0.000 2.093 66 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 66 L C 2.735 179.493 176.870 -0.188 0.000 1.085 66 L CA 1.593 56.386 54.840 -0.079 0.000 0.755 66 L CB -0.865 41.083 42.059 -0.185 0.000 0.904 66 L HN 0.325 nan 8.230 nan 0.000 0.435 67 T N -0.467 114.124 114.554 0.061 0.000 2.720 67 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 67 T C 1.717 176.464 174.700 0.078 0.000 1.037 67 T CA 1.802 64.001 62.100 0.165 0.000 1.144 67 T CB -0.342 68.752 68.868 0.377 0.000 0.864 67 T HN 0.285 nan 8.240 nan 0.000 0.444 68 N N 1.480 120.249 118.700 0.115 0.000 2.120 68 N HA -0.039 4.700 4.740 -0.001 0.000 0.188 68 N C 1.888 177.525 175.510 0.211 0.000 1.024 68 N CA 1.584 54.744 53.050 0.183 0.000 0.852 68 N CB -0.496 38.085 38.487 0.157 0.000 1.003 68 N HN 0.376 nan 8.380 nan 0.000 0.424 69 A N -0.107 122.782 122.820 0.116 0.000 1.930 69 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 69 A C 2.433 180.102 177.584 0.142 0.000 1.175 69 A CA 1.448 53.572 52.037 0.145 0.000 0.627 69 A CB -0.745 18.326 19.000 0.117 0.000 0.815 69 A HN 0.168 nan 8.150 nan 0.000 0.443 70 V N -0.131 119.768 119.914 -0.025 0.000 2.358 70 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 70 V C 2.991 179.015 176.094 -0.118 0.000 1.047 70 V CA 1.855 64.029 62.300 -0.210 0.000 1.035 70 V CB -1.152 30.408 31.823 -0.437 0.000 0.658 70 V HN 0.588 nan 8.190 nan 0.000 0.452 71 A N -1.359 121.397 122.820 -0.106 0.000 2.067 71 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 71 A C 1.537 178.873 177.584 -0.414 0.000 1.158 71 A CA 1.171 53.060 52.037 -0.246 0.000 0.661 71 A CB -0.438 18.383 19.000 -0.297 0.000 0.801 71 A HN 0.730 nan 8.150 nan 0.000 0.452 72 H N -1.316 117.762 119.070 0.013 0.000 2.528 72 H HA 0.203 4.758 4.556 -0.001 0.000 0.256 72 H C 1.108 176.451 175.328 0.025 0.000 1.204 72 H CA 0.111 56.169 56.048 0.017 0.000 0.955 72 H CB 0.252 30.024 29.762 0.017 0.000 1.817 72 H HN 0.215 nan 8.280 nan 0.000 0.579 73 V N 0.526 120.490 119.914 0.084 0.000 2.867 73 V HA -0.177 3.942 4.120 -0.001 0.000 0.260 73 V C 1.281 177.423 176.094 0.080 0.000 1.099 73 V CA 1.856 64.217 62.300 0.101 0.000 1.122 73 V CB 0.032 31.889 31.823 0.057 0.000 0.708 73 V HN 0.396 nan 8.190 nan 0.000 0.490 74 D N -0.475 119.963 120.400 0.064 0.000 2.349 74 D HA 0.036 4.676 4.640 -0.001 0.000 0.215 74 D C 0.503 176.832 176.300 0.048 0.000 1.016 74 D CA 0.740 54.768 54.000 0.047 0.000 0.870 74 D CB 0.388 41.209 40.800 0.034 0.000 0.917 74 D HN 0.592 nan 8.370 nan 0.000 0.524 75 D N -0.305 120.136 120.400 0.069 0.000 2.992 75 D HA 0.161 4.801 4.640 -0.001 0.000 0.372 75 D C 1.353 177.677 176.300 0.039 0.000 1.374 75 D CA -0.075 53.954 54.000 0.049 0.000 0.769 75 D CB 0.138 40.971 40.800 0.055 0.000 1.215 75 D HN -0.193 nan 8.370 nan 0.000 0.473 76 M N 0.091 119.712 119.600 0.036 0.000 2.117 76 M HA 0.006 4.485 4.480 -0.001 0.000 0.262 76 M C -0.855 175.431 176.300 -0.023 0.000 1.065 76 M CA 1.537 56.846 55.300 0.015 0.000 1.114 76 M CB -0.823 31.776 32.600 -0.000 0.000 1.361 76 M HN 0.131 nan 8.290 nan 0.000 0.408 77 P HA -0.133 nan 4.420 nan 0.000 0.216 77 P C 0.948 178.227 177.300 -0.034 0.000 1.150 77 P CA 1.246 64.323 63.100 -0.038 0.000 0.837 77 P CB -0.207 31.473 31.700 -0.033 0.000 0.786 78 N N -0.659 118.021 118.700 -0.033 0.000 2.142 78 N HA -0.084 4.656 4.740 -0.001 0.000 0.186 78 N C 1.687 177.155 175.510 -0.070 0.000 1.023 78 N CA 1.493 54.517 53.050 -0.043 0.000 0.852 78 N CB -0.707 37.755 38.487 -0.043 0.000 0.998 78 N HN -0.013 nan 8.380 nan 0.000 0.424 79 A N 0.483 123.246 122.820 -0.094 0.000 1.933 79 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 79 A C 1.886 179.428 177.584 -0.071 0.000 1.175 79 A CA 0.895 52.843 52.037 -0.148 0.000 0.628 79 A CB -0.343 18.567 19.000 -0.149 0.000 0.814 79 A HN 0.289 nan 8.150 nan 0.000 0.444 80 L N -0.746 120.453 121.223 -0.040 0.000 2.741 80 L HA 0.138 4.477 4.340 -0.001 0.000 0.237 80 L C 2.093 178.959 176.870 -0.006 0.000 1.178 80 L CA 0.180 55.009 54.840 -0.019 0.000 0.973 80 L CB 0.084 42.121 42.059 -0.036 0.000 1.255 80 L HN 0.364 nan 8.230 nan 0.000 0.498 81 S N 1.121 116.814 115.700 -0.011 0.000 2.372 81 S HA -0.281 4.188 4.470 -0.001 0.000 0.227 81 S C 2.191 176.808 174.600 0.028 0.000 1.044 81 S CA 1.991 60.193 58.200 0.003 0.000 1.050 81 S CB 0.104 63.303 63.200 -0.002 0.000 0.901 81 S HN 0.569 nan 8.310 nan 0.000 0.447 82 A N 0.735 123.575 122.820 0.033 0.000 1.930 82 A HA 0.099 4.418 4.320 -0.001 0.000 0.217 82 A C 2.185 179.817 177.584 0.080 0.000 1.175 82 A CA 1.134 53.202 52.037 0.053 0.000 0.627 82 A CB -0.579 18.448 19.000 0.047 0.000 0.815 82 A HN 0.566 nan 8.150 nan 0.000 0.443 83 L N -0.618 120.662 121.223 0.095 0.000 2.156 83 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 83 L C 2.781 179.782 176.870 0.217 0.000 1.095 83 L CA 1.172 56.120 54.840 0.180 0.000 0.770 83 L CB -0.345 41.813 42.059 0.166 0.000 0.914 83 L HN 0.334 nan 8.230 nan 0.000 0.439 84 S N -0.233 115.523 115.700 0.094 0.000 2.359 84 S HA -0.203 4.266 4.470 -0.001 0.000 0.224 84 S C 1.518 176.135 174.600 0.029 0.000 1.035 84 S CA 1.411 59.643 58.200 0.054 0.000 1.018 84 S CB -0.248 62.951 63.200 -0.002 0.000 0.876 84 S HN 0.432 nan 8.310 nan 0.000 0.448 85 D N 1.087 121.498 120.400 0.018 0.000 2.097 85 D HA -0.068 4.571 4.640 -0.001 0.000 0.195 85 D C 1.940 178.206 176.300 -0.055 0.000 0.989 85 D CA 0.695 54.679 54.000 -0.027 0.000 0.827 85 D CB -0.438 40.442 40.800 0.134 0.000 0.966 85 D HN 0.236 nan 8.370 nan 0.000 0.456 86 L N 0.258 121.504 121.223 0.039 0.000 2.046 86 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 86 L C 1.958 178.776 176.870 -0.087 0.000 1.077 86 L CA 1.910 56.745 54.840 -0.007 0.000 0.747 86 L CB -0.477 41.578 42.059 -0.007 0.000 0.896 86 L HN 0.036 nan 8.230 nan 0.000 0.432 87 H N -0.839 118.237 119.070 0.011 0.000 2.395 87 H HA 0.129 4.684 4.556 -0.000 0.000 0.299 87 H C 2.184 177.398 175.328 -0.189 0.000 1.070 87 H CA 1.281 57.364 56.048 0.057 0.000 1.356 87 H CB -0.260 29.676 29.762 0.290 0.000 1.401 87 H HN 0.487 nan 8.280 nan 0.000 0.524 88 A N 0.357 123.035 122.820 -0.237 0.000 1.898 88 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 88 A C 1.481 178.733 177.584 -0.553 0.000 1.181 88 A CA 1.712 53.320 52.037 -0.715 0.000 0.620 88 A CB -0.230 18.381 19.000 -0.649 0.000 0.819 88 A HN 0.444 nan 8.150 nan 0.000 0.442 89 H N -1.231 117.749 119.070 -0.152 0.000 2.582 89 H HA 0.224 4.779 4.556 -0.001 0.000 0.269 89 H C 1.487 176.751 175.328 -0.107 0.000 0.962 89 H CA 1.117 57.096 56.048 -0.115 0.000 1.230 89 H CB 0.298 30.021 29.762 -0.064 0.000 1.445 89 H HN 0.524 nan 8.280 nan 0.000 0.528 90 K N -0.135 120.254 120.400 -0.018 0.000 2.363 90 K HA 0.221 4.541 4.320 -0.001 0.000 0.215 90 K C 2.076 178.623 176.600 -0.088 0.000 1.179 90 K CA -0.032 56.228 56.287 -0.045 0.000 0.856 90 K CB 0.373 32.848 32.500 -0.043 0.000 1.371 90 K HN -0.042 nan 8.250 nan 0.000 0.455 91 L N 1.052 122.197 121.223 -0.131 0.000 2.056 91 L HA -0.016 4.323 4.340 -0.001 0.000 0.207 91 L C 0.315 177.151 176.870 -0.057 0.000 1.078 91 L CA 0.788 55.549 54.840 -0.132 0.000 0.749 91 L CB -0.411 41.501 42.059 -0.246 0.000 0.901 91 L HN 0.222 nan 8.230 nan 0.000 0.433 92 R N -0.785 119.665 120.500 -0.084 0.000 3.336 92 R HA -0.128 4.212 4.340 -0.001 0.000 0.260 92 R C -0.658 175.707 176.300 0.108 0.000 1.032 92 R CA -0.012 56.029 56.100 -0.098 0.000 0.693 92 R CB -2.322 27.928 30.300 -0.083 0.000 1.134 92 R HN 0.060 nan 8.270 nan 0.000 0.433 93 V N 1.119 121.116 119.914 0.137 0.000 2.585 93 V HA -0.018 4.101 4.120 -0.001 0.000 0.296 93 V C 1.243 177.456 176.094 0.198 0.000 1.035 93 V CA -0.091 62.149 62.300 -0.101 0.000 1.084 93 V CB 1.011 32.598 31.823 -0.393 0.000 0.953 93 V HN 0.256 nan 8.190 nan 0.000 0.483 94 D N 6.686 127.196 120.400 0.184 0.000 2.493 94 D HA 0.025 4.664 4.640 -0.001 0.000 0.240 94 D C -1.545 174.872 176.300 0.195 0.000 1.142 94 D CA -1.139 53.006 54.000 0.242 0.000 0.872 94 D CB 1.825 42.761 40.800 0.226 0.000 1.173 94 D HN 0.273 nan 8.370 nan 0.000 0.467 95 P HA -0.172 nan 4.420 nan 0.000 0.218 95 P C 1.489 178.892 177.300 0.171 0.000 1.146 95 P CA 0.784 63.969 63.100 0.140 0.000 0.813 95 P CB 0.044 31.678 31.700 -0.110 0.000 0.778 96 V N -2.435 117.531 119.914 0.087 0.000 2.759 96 V HA -0.165 3.954 4.120 -0.001 0.000 0.256 96 V C 1.730 177.827 176.094 0.005 0.000 1.080 96 V CA 1.803 64.126 62.300 0.037 0.000 1.101 96 V CB -1.283 30.553 31.823 0.022 0.000 0.698 96 V HN 0.087 nan 8.190 nan 0.000 0.477 97 N N 0.176 118.861 118.700 -0.024 0.000 2.396 97 N HA -0.013 4.726 4.740 -0.001 0.000 0.180 97 N C 1.557 176.943 175.510 -0.207 0.000 1.028 97 N CA 1.625 54.589 53.050 -0.143 0.000 0.893 97 N CB -0.286 38.059 38.487 -0.237 0.000 0.967 97 N HN 0.614 nan 8.380 nan 0.000 0.440 98 F N 1.917 121.799 119.950 -0.114 0.000 2.234 98 F HA -0.034 4.492 4.527 -0.001 0.000 0.299 98 F C 2.275 178.012 175.800 -0.104 0.000 1.087 98 F CA 0.918 58.847 58.000 -0.118 0.000 1.340 98 F CB -0.073 38.831 39.000 -0.161 0.000 1.031 98 F HN -0.078 nan 8.300 nan 0.000 0.500 99 K N 0.228 120.661 120.400 0.055 0.000 2.148 99 K HA -0.096 4.224 4.320 -0.001 0.000 0.204 99 K C 1.920 178.480 176.600 -0.068 0.000 1.050 99 K CA 1.096 57.376 56.287 -0.011 0.000 0.942 99 K CB -0.280 32.192 32.500 -0.046 0.000 0.724 99 K HN 0.312 nan 8.250 nan 0.000 0.446 100 L N 0.289 121.411 121.223 -0.168 0.000 2.095 100 L HA -0.115 4.224 4.340 -0.001 0.000 0.204 100 L C 2.321 179.140 176.870 -0.086 0.000 1.080 100 L CA 0.341 54.982 54.840 -0.332 0.000 0.759 100 L CB -0.399 41.321 42.059 -0.565 0.000 0.914 100 L HN 0.119 nan 8.230 nan 0.000 0.439 101 L N -0.392 120.798 121.223 -0.055 0.000 2.083 101 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 101 L C 2.585 179.480 176.870 0.042 0.000 1.083 101 L CA 1.661 56.498 54.840 -0.006 0.000 0.752 101 L CB -0.519 41.516 42.059 -0.041 0.000 0.899 101 L HN 0.072 nan 8.230 nan 0.000 0.433 102 S N -1.330 114.403 115.700 0.055 0.000 2.370 102 S HA -0.284 4.185 4.470 -0.001 0.000 0.226 102 S C 1.950 176.626 174.600 0.126 0.000 1.033 102 S CA 1.493 59.743 58.200 0.084 0.000 1.011 102 S CB -0.579 62.664 63.200 0.072 0.000 0.852 102 S HN 0.758 nan 8.310 nan 0.000 0.457 103 H N 0.458 119.554 119.070 0.044 0.000 2.352 103 H HA -0.068 4.487 4.556 -0.001 0.000 0.299 103 H C 2.122 177.509 175.328 0.099 0.000 1.097 103 H CA 1.807 57.904 56.048 0.082 0.000 1.311 103 H CB -0.718 29.091 29.762 0.079 0.000 1.377 103 H HN 0.380 nan 8.280 nan 0.000 0.504 104 C N -0.051 119.261 119.300 0.019 0.000 2.435 104 C HA -0.007 4.453 4.460 -0.001 0.000 0.279 104 C C 2.940 177.893 174.990 -0.061 0.000 1.321 104 C CA 0.625 59.611 59.018 -0.054 0.000 1.752 104 C CB -1.074 26.699 27.740 0.055 0.000 1.959 104 C HN 0.543 nan 8.230 nan 0.000 0.500 105 L N -0.022 121.204 121.223 0.006 0.000 2.093 105 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 105 L C 2.582 179.467 176.870 0.026 0.000 1.085 105 L CA 1.223 56.095 54.840 0.052 0.000 0.755 105 L CB -0.488 41.648 42.059 0.128 0.000 0.904 105 L HN 0.363 nan 8.230 nan 0.000 0.435 106 L N -0.947 120.284 121.223 0.013 0.000 2.046 106 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 106 L C 2.516 179.257 176.870 -0.215 0.000 1.077 106 L CA 0.983 55.822 54.840 -0.002 0.000 0.747 106 L CB -0.327 41.787 42.059 0.092 0.000 0.896 106 L HN 0.081 nan 8.230 nan 0.000 0.432 107 V N -0.575 119.172 119.914 -0.278 0.000 2.332 107 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 107 V C 2.516 178.425 176.094 -0.308 0.000 1.055 107 V CA 2.320 64.422 62.300 -0.330 0.000 1.038 107 V CB -0.747 30.879 31.823 -0.329 0.000 0.651 107 V HN 0.499 nan 8.190 nan 0.000 0.450 108 T N 0.419 114.843 114.554 -0.217 0.000 2.708 108 T HA -0.107 4.242 4.350 -0.001 0.000 0.266 108 T C 1.877 176.428 174.700 -0.248 0.000 1.037 108 T CA 1.492 63.483 62.100 -0.181 0.000 1.146 108 T CB -0.275 68.538 68.868 -0.091 0.000 0.865 108 T HN 0.311 nan 8.240 nan 0.000 0.435 109 L N 0.799 121.881 121.223 -0.236 0.000 2.046 109 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 109 L C 3.098 179.674 176.870 -0.490 0.000 1.077 109 L CA 1.146 55.836 54.840 -0.250 0.000 0.747 109 L CB -0.777 41.257 42.059 -0.041 0.000 0.896 109 L HN 0.241 nan 8.230 nan 0.000 0.432 110 A N 0.348 122.637 122.820 -0.886 0.000 1.908 110 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 110 A C 2.477 179.724 177.584 -0.562 0.000 1.181 110 A CA 1.910 53.248 52.037 -1.166 0.000 0.627 110 A CB -0.704 17.583 19.000 -1.189 0.000 0.818 110 A HN 0.414 nan 8.150 nan 0.000 0.445 111 A N -2.371 120.164 122.820 -0.475 0.000 2.121 111 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 111 A C 1.857 179.114 177.584 -0.546 0.000 1.154 111 A CA 1.397 53.159 52.037 -0.458 0.000 0.679 111 A CB -0.543 18.167 19.000 -0.485 0.000 0.795 111 A HN 0.686 nan 8.150 nan 0.000 0.458 112 H N -1.874 116.973 119.070 -0.371 0.000 3.058 112 H HA 0.324 4.879 4.556 -0.001 0.000 0.258 112 H C -0.206 175.004 175.328 -0.196 0.000 1.015 112 H CA 0.162 56.006 56.048 -0.341 0.000 1.210 112 H CB 0.513 29.879 29.762 -0.660 0.000 1.481 112 H HN 0.303 nan 8.280 nan 0.000 0.492 113 L N 3.338 124.515 121.223 -0.077 0.000 2.709 113 L HA 0.210 4.549 4.340 -0.001 0.000 0.236 113 L C -1.623 175.261 176.870 0.023 0.000 1.266 113 L CA -1.358 53.486 54.840 0.006 0.000 0.987 113 L CB 1.294 43.393 42.059 0.067 0.000 1.306 113 L HN -0.062 nan 8.230 nan 0.000 0.467 114 P HA -0.199 nan 4.420 nan 0.000 0.215 114 P C 1.439 178.777 177.300 0.062 0.000 1.153 114 P CA 1.381 64.492 63.100 0.018 0.000 0.853 114 P CB 0.493 32.187 31.700 -0.010 0.000 0.788 115 A N -0.091 122.761 122.820 0.053 0.000 1.968 115 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 115 A C 2.001 179.630 177.584 0.075 0.000 1.169 115 A CA 1.512 53.581 52.037 0.054 0.000 0.638 115 A CB -0.874 18.149 19.000 0.039 0.000 0.812 115 A HN 0.133 nan 8.150 nan 0.000 0.446 116 E N -1.680 118.581 120.200 0.101 0.000 2.340 116 E HA 0.154 4.504 4.350 -0.001 0.000 0.194 116 E C 0.150 176.844 176.600 0.157 0.000 0.996 116 E CA -0.088 56.379 56.400 0.111 0.000 0.869 116 E CB -0.020 29.747 29.700 0.113 0.000 0.835 116 E HN 0.493 nan 8.360 nan 0.000 0.493 117 F N 2.836 122.799 119.950 0.020 0.000 2.666 117 F HA 0.113 4.639 4.527 -0.001 0.000 0.362 117 F C 0.388 176.216 175.800 0.046 0.000 1.190 117 F CA -0.441 57.573 58.000 0.023 0.000 1.328 117 F CB -0.662 38.327 39.000 -0.017 0.000 1.682 117 F HN -0.183 nan 8.300 nan 0.000 0.623 118 T N 0.470 114.989 114.554 -0.060 0.000 2.788 118 T HA 0.262 4.611 4.350 -0.001 0.000 0.287 118 T C -1.528 173.083 174.700 -0.147 0.000 1.007 118 T CA -1.544 60.520 62.100 -0.059 0.000 1.005 118 T CB 1.122 69.974 68.868 -0.025 0.000 1.012 118 T HN 0.083 nan 8.240 nan 0.000 0.530 119 P HA -0.052 nan 4.420 nan 0.000 0.216 119 P C 1.663 178.890 177.300 -0.121 0.000 1.153 119 P CA 1.616 64.657 63.100 -0.099 0.000 0.858 119 P CB -0.330 31.332 31.700 -0.062 0.000 0.789 120 A N -0.854 121.915 122.820 -0.085 0.000 1.930 120 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 120 A C 2.329 179.873 177.584 -0.067 0.000 1.175 120 A CA 1.594 53.590 52.037 -0.067 0.000 0.627 120 A CB -1.599 17.376 19.000 -0.042 0.000 0.815 120 A HN 0.032 nan 8.150 nan 0.000 0.443 121 V N -0.518 119.345 119.914 -0.085 0.000 2.427 121 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 121 V C 2.368 178.401 176.094 -0.103 0.000 1.051 121 V CA 2.170 64.428 62.300 -0.070 0.000 1.048 121 V CB -1.019 30.776 31.823 -0.046 0.000 0.666 121 V HN 0.856 nan 8.190 nan 0.000 0.456 122 H N 0.359 119.152 119.070 -0.461 0.000 2.289 122 H HA -0.234 4.322 4.556 -0.001 0.000 0.296 122 H C 2.265 177.495 175.328 -0.164 0.000 1.091 122 H CA 1.637 57.359 56.048 -0.543 0.000 1.274 122 H CB 0.062 29.363 29.762 -0.769 0.000 1.364 122 H HN 0.417 nan 8.280 nan 0.000 0.490 123 A N 0.102 122.894 122.820 -0.047 0.000 1.908 123 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 123 A C 2.606 180.209 177.584 0.030 0.000 1.181 123 A CA 1.926 53.934 52.037 -0.047 0.000 0.627 123 A CB -0.826 18.123 19.000 -0.085 0.000 0.818 123 A HN 0.515 nan 8.150 nan 0.000 0.445 124 S N -0.273 115.445 115.700 0.030 0.000 2.368 124 S HA -0.064 4.406 4.470 -0.001 0.000 0.224 124 S C 1.820 176.495 174.600 0.125 0.000 1.029 124 S CA 1.395 59.629 58.200 0.057 0.000 0.988 124 S CB -0.422 62.795 63.200 0.028 0.000 0.838 124 S HN 0.493 nan 8.310 nan 0.000 0.462 125 L N 1.092 122.406 121.223 0.150 0.000 2.056 125 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 125 L C 2.371 179.400 176.870 0.264 0.000 1.078 125 L CA 1.274 56.260 54.840 0.242 0.000 0.749 125 L CB -0.525 41.699 42.059 0.274 0.000 0.901 125 L HN 0.229 nan 8.230 nan 0.000 0.433 126 D N 0.273 120.809 120.400 0.227 0.000 2.104 126 D HA -0.201 4.438 4.640 -0.001 0.000 0.194 126 D C 2.169 178.542 176.300 0.122 0.000 0.994 126 D CA 1.413 55.526 54.000 0.188 0.000 0.830 126 D CB 0.150 41.061 40.800 0.185 0.000 0.959 126 D HN 0.110 nan 8.370 nan 0.000 0.452 127 K N -0.853 119.613 120.400 0.110 0.000 2.057 127 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 127 K C 2.123 178.774 176.600 0.085 0.000 1.049 127 K CA 0.968 57.300 56.287 0.074 0.000 0.931 127 K CB -0.374 32.166 32.500 0.065 0.000 0.714 127 K HN 0.205 nan 8.250 nan 0.000 0.440 128 F N 1.868 121.816 119.950 -0.003 0.000 2.134 128 F HA -0.149 4.377 4.527 -0.001 0.000 0.299 128 F C 1.691 177.468 175.800 -0.038 0.000 1.097 128 F CA 1.312 59.294 58.000 -0.029 0.000 1.264 128 F CB -0.189 38.790 39.000 -0.036 0.000 1.001 128 F HN -0.112 nan 8.300 nan 0.000 0.479 129 L N -0.173 120.983 121.223 -0.110 0.000 2.156 129 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 129 L C 2.750 179.497 176.870 -0.204 0.000 1.095 129 L CA 0.919 55.620 54.840 -0.232 0.000 0.770 129 L CB -1.087 40.968 42.059 -0.006 0.000 0.914 129 L HN 0.249 nan 8.230 nan 0.000 0.439 130 A N -0.652 122.097 122.820 -0.117 0.000 1.930 130 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 130 A C 2.496 179.976 177.584 -0.173 0.000 1.175 130 A CA 1.865 53.834 52.037 -0.114 0.000 0.627 130 A CB -0.421 18.544 19.000 -0.059 0.000 0.815 130 A HN 0.354 nan 8.150 nan 0.000 0.443 131 S N -0.448 115.134 115.700 -0.196 0.000 2.383 131 S HA -0.095 4.375 4.470 -0.001 0.000 0.227 131 S C 1.866 176.294 174.600 -0.287 0.000 1.026 131 S CA 1.248 59.325 58.200 -0.204 0.000 0.981 131 S CB -0.357 62.753 63.200 -0.150 0.000 0.818 131 S HN 0.332 nan 8.310 nan 0.000 0.472 132 V N 1.889 121.547 119.914 -0.427 0.000 2.295 132 V HA -0.166 3.953 4.120 -0.001 0.000 0.246 132 V C 2.413 178.302 176.094 -0.342 0.000 1.049 132 V CA 1.922 63.970 62.300 -0.421 0.000 1.024 132 V CB -0.889 30.600 31.823 -0.557 0.000 0.648 132 V HN 0.436 nan 8.190 nan 0.000 0.447 133 S N -0.493 115.012 115.700 -0.325 0.000 2.382 133 S HA -0.211 4.258 4.470 -0.001 0.000 0.228 133 S C 2.060 176.349 174.600 -0.518 0.000 1.027 133 S CA 1.921 59.866 58.200 -0.426 0.000 0.991 133 S CB -0.448 62.601 63.200 -0.252 0.000 0.823 133 S HN 0.673 nan 8.310 nan 0.000 0.469 134 T N 2.047 116.392 114.554 -0.349 0.000 2.746 134 T HA -0.052 4.298 4.350 -0.001 0.000 0.267 134 T C 1.922 176.445 174.700 -0.293 0.000 1.039 134 T CA 1.166 63.085 62.100 -0.301 0.000 1.142 134 T CB -0.356 68.390 68.868 -0.203 0.000 0.866 134 T HN 0.187 nan 8.240 nan 0.000 0.444 135 V N 1.353 121.108 119.914 -0.264 0.000 2.358 135 V HA -0.050 4.069 4.120 -0.001 0.000 0.246 135 V C 2.400 178.352 176.094 -0.237 0.000 1.047 135 V CA 1.337 63.512 62.300 -0.208 0.000 1.035 135 V CB -0.554 31.169 31.823 -0.168 0.000 0.658 135 V HN 0.448 nan 8.190 nan 0.000 0.452 136 L N 0.616 121.633 121.223 -0.343 0.000 2.362 136 L HA -0.089 4.250 4.340 -0.001 0.000 0.219 136 L C 2.175 178.794 176.870 -0.419 0.000 1.134 136 L CA 1.741 56.361 54.840 -0.366 0.000 0.807 136 L CB -0.637 41.117 42.059 -0.508 0.000 0.927 136 L HN 0.572 nan 8.230 nan 0.000 0.447 137 T N -5.445 108.751 114.554 -0.596 0.000 3.092 137 T HA 0.045 4.394 4.350 -0.001 0.000 0.258 137 T C 1.641 176.137 174.700 -0.341 0.000 1.031 137 T CA 0.367 62.022 62.100 -0.742 0.000 0.925 137 T CB 0.143 68.392 68.868 -1.031 0.000 1.036 137 T HN 0.282 nan 8.240 nan 0.000 0.544 138 S N 1.605 117.193 115.700 -0.187 0.000 2.481 138 S HA 0.095 4.564 4.470 -0.001 0.000 0.231 138 S C 1.460 176.053 174.600 -0.012 0.000 0.996 138 S CA 0.073 58.211 58.200 -0.104 0.000 0.942 138 S CB -0.365 62.778 63.200 -0.096 0.000 0.768 138 S HN 0.525 nan 8.310 nan 0.000 0.520 139 K N -0.393 120.037 120.400 0.049 0.000 2.440 139 K HA 0.290 4.609 4.320 -0.001 0.000 0.206 139 K C 0.191 176.856 176.600 0.108 0.000 1.025 139 K CA -0.250 56.071 56.287 0.056 0.000 1.135 139 K CB 0.053 32.550 32.500 -0.005 0.000 0.856 139 K HN 0.216 nan 8.250 nan 0.000 0.502 140 Y N 1.196 121.450 120.300 -0.077 0.000 2.352 140 Y HA -0.003 4.547 4.550 -0.000 0.000 0.292 140 Y C 0.989 176.888 175.900 -0.001 0.000 1.136 140 Y CA 0.885 58.956 58.100 -0.048 0.000 1.227 140 Y CB 0.245 38.681 38.460 -0.039 0.000 0.991 140 Y HN -0.052 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.589 120.500 0.148 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.157 56.100 0.096 0.000 0.921 141 R CB 0.000 30.351 30.300 0.085 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535