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 3beh_1_B DATA FIRST_RESID 9 DATA SEQUENCE IYAPLNAVLA APGLLAVAAL TIPDMSGRSR LALAALLAVI WGAYLLQLAA DATA SEQUENCE TLLKRRAGVV RDRTPKIAID VLAVLVPLAA FLLDGSPDWS LYCAVWLLKP DATA SEQUENCE LRDSTFFPVL GRVLANEARN LIGVTTLFGV VLFAVALAAY VIERDIQPEK DATA SEQUENCE FGSIPQAMWW AVVTLSTTGY GDTIPQSFAG RVLAGAVMMS GIGIFGLWAG DATA SEQUENCE ILATGFYQEV RRGDFVRNWQ LV 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.114 176.117 -0.005 0.000 1.063 9 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 9 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 10 Y N -0.938 119.362 120.300 -0.001 0.000 2.539 10 Y HA 0.688 5.238 4.550 -0.000 0.000 0.284 10 Y C 2.387 178.289 175.900 0.004 0.000 1.134 10 Y CA 1.737 59.837 58.100 0.000 0.000 1.251 10 Y CB -0.458 38.002 38.460 0.001 0.000 1.260 10 Y HN 1.177 nan 8.280 nan 0.000 0.528 11 A N 0.155 122.979 122.820 0.007 0.000 1.938 11 A HA 0.249 4.568 4.320 -0.000 0.000 0.207 11 A C -1.213 176.381 177.584 0.016 0.000 1.292 11 A CA 0.650 52.695 52.037 0.013 0.000 0.700 11 A CB -1.276 17.734 19.000 0.018 0.000 0.947 11 A HN 0.394 nan 8.150 nan 0.000 0.476 12 P HA 0.194 nan 4.420 nan 0.000 0.266 12 P C 0.074 177.381 177.300 0.011 0.000 1.419 12 P CA 0.392 63.502 63.100 0.018 0.000 1.112 12 P CB 0.546 32.255 31.700 0.016 0.000 1.438 13 L N 2.335 123.567 121.223 0.015 0.000 2.296 13 L HA 0.074 4.414 4.340 -0.000 0.000 0.193 13 L C 2.205 179.086 176.870 0.018 0.000 1.123 13 L CA 0.618 55.462 54.840 0.008 0.000 0.805 13 L CB -0.607 41.458 42.059 0.010 0.000 1.004 13 L HN 0.146 nan 8.230 nan 0.000 0.478 14 N N 0.432 119.167 118.700 0.058 0.000 2.300 14 N HA -0.057 4.683 4.740 -0.000 0.000 0.179 14 N C 1.738 177.316 175.510 0.115 0.000 1.016 14 N CA 1.283 54.416 53.050 0.138 0.000 0.876 14 N CB -0.078 38.495 38.487 0.143 0.000 0.979 14 N HN 0.282 nan 8.380 nan 0.000 0.432 15 A N 0.746 123.604 122.820 0.063 0.000 1.969 15 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 15 A C 2.471 180.079 177.584 0.039 0.000 1.169 15 A CA 0.928 52.997 52.037 0.053 0.000 0.635 15 A CB -0.565 18.463 19.000 0.046 0.000 0.810 15 A HN 0.082 nan 8.150 nan 0.000 0.445 16 V N -0.031 119.894 119.914 0.017 0.000 2.358 16 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 16 V C 2.511 178.585 176.094 -0.033 0.000 1.047 16 V CA 1.829 64.126 62.300 -0.006 0.000 1.035 16 V CB -0.589 31.224 31.823 -0.016 0.000 0.658 16 V HN 0.579 nan 8.190 nan 0.000 0.452 17 L N 0.006 121.191 121.223 -0.064 0.000 2.141 17 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 17 L C 2.620 179.408 176.870 -0.137 0.000 1.094 17 L CA 1.382 56.115 54.840 -0.177 0.000 0.763 17 L CB -0.690 41.136 42.059 -0.389 0.000 0.908 17 L HN 0.346 nan 8.230 nan 0.000 0.437 18 A N -0.065 122.765 122.820 0.015 0.000 2.015 18 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 18 A C 2.532 180.163 177.584 0.078 0.000 1.163 18 A CA 1.380 53.464 52.037 0.079 0.000 0.646 18 A CB -0.494 18.590 19.000 0.140 0.000 0.806 18 A HN 0.378 nan 8.150 nan 0.000 0.448 19 A N 0.729 123.574 122.820 0.041 0.000 1.851 19 A HA -0.051 4.268 4.320 -0.000 0.000 0.216 19 A C 0.258 177.868 177.584 0.044 0.000 1.195 19 A CA 1.906 53.969 52.037 0.043 0.000 0.622 19 A CB -1.665 17.350 19.000 0.024 0.000 0.831 19 A HN 0.464 nan 8.150 nan 0.000 0.444 20 P HA 0.017 nan 4.420 nan 0.000 0.220 20 P C 1.683 179.022 177.300 0.065 0.000 1.152 20 P CA 1.388 64.504 63.100 0.028 0.000 0.812 20 P CB -0.354 31.346 31.700 -0.001 0.000 0.792 21 G N 0.467 109.306 108.800 0.065 0.000 2.459 21 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.217 21 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.217 21 G C 1.437 176.539 174.900 0.338 0.000 1.183 21 G CA 0.666 45.881 45.100 0.191 0.000 0.776 21 G HN 0.228 nan 8.290 nan 0.000 0.552 22 L N -0.092 121.299 121.223 0.280 0.000 2.217 22 L HA 0.152 4.491 4.340 -0.000 0.000 0.211 22 L C 2.760 179.701 176.870 0.118 0.000 1.107 22 L CA 0.111 55.082 54.840 0.219 0.000 0.783 22 L CB -0.203 41.968 42.059 0.188 0.000 0.919 22 L HN 0.159 nan 8.230 nan 0.000 0.442 23 L N -0.552 120.729 121.223 0.097 0.000 2.156 23 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 23 L C 2.807 179.708 176.870 0.052 0.000 1.095 23 L CA 0.900 55.776 54.840 0.059 0.000 0.770 23 L CB -0.530 41.557 42.059 0.046 0.000 0.914 23 L HN 0.241 nan 8.230 nan 0.000 0.439 24 A N -0.380 122.487 122.820 0.078 0.000 1.930 24 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 24 A C 2.297 179.897 177.584 0.026 0.000 1.175 24 A CA 1.398 53.474 52.037 0.066 0.000 0.627 24 A CB -0.673 18.393 19.000 0.109 0.000 0.815 24 A HN 0.176 nan 8.150 nan 0.000 0.443 25 V N 0.016 119.951 119.914 0.035 0.000 2.287 25 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 25 V C 3.042 179.096 176.094 -0.067 0.000 1.053 25 V CA 2.089 64.358 62.300 -0.051 0.000 1.027 25 V CB -1.272 30.528 31.823 -0.039 0.000 0.646 25 V HN 0.607 nan 8.190 nan 0.000 0.447 26 A N -0.224 122.581 122.820 -0.025 0.000 1.969 26 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 26 A C 2.375 179.942 177.584 -0.029 0.000 1.169 26 A CA 1.853 53.873 52.037 -0.028 0.000 0.635 26 A CB -0.644 18.352 19.000 -0.006 0.000 0.810 26 A HN 0.581 nan 8.150 nan 0.000 0.445 27 A N -0.565 122.245 122.820 -0.018 0.000 1.969 27 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 27 A C 2.039 179.606 177.584 -0.028 0.000 1.169 27 A CA 1.260 53.290 52.037 -0.013 0.000 0.635 27 A CB -0.451 18.551 19.000 0.004 0.000 0.810 27 A HN 0.447 nan 8.150 nan 0.000 0.445 28 L N 0.013 121.204 121.223 -0.054 0.000 2.291 28 L HA -0.090 4.250 4.340 -0.000 0.000 0.214 28 L C 2.600 179.425 176.870 -0.075 0.000 1.120 28 L CA 1.519 56.315 54.840 -0.073 0.000 0.799 28 L CB -0.255 41.721 42.059 -0.138 0.000 0.925 28 L HN 0.603 nan 8.230 nan 0.000 0.446 29 T N -2.681 111.828 114.554 -0.075 0.000 3.088 29 T HA 0.121 4.471 4.350 -0.000 0.000 0.259 29 T C 0.837 175.511 174.700 -0.043 0.000 1.122 29 T CA -0.125 61.934 62.100 -0.068 0.000 1.095 29 T CB -0.479 68.345 68.868 -0.073 0.000 0.930 29 T HN 0.053 nan 8.240 nan 0.000 0.508 30 I N 3.371 123.921 120.570 -0.032 0.000 2.598 30 I HA 0.187 4.356 4.170 -0.000 0.000 0.284 30 I C -2.159 173.947 176.117 -0.017 0.000 1.140 30 I CA -2.061 59.227 61.300 -0.020 0.000 1.420 30 I CB 0.102 38.095 38.000 -0.013 0.000 1.387 30 I HN 0.013 nan 8.210 nan 0.000 0.553 31 P HA 0.097 nan 4.420 nan 0.000 0.272 31 P C -0.847 176.450 177.300 -0.006 0.000 1.223 31 P CA 0.030 63.123 63.100 -0.011 0.000 0.784 31 P CB 0.349 32.043 31.700 -0.011 0.000 0.923 32 D N -0.165 120.232 120.400 -0.004 0.000 2.848 32 D HA -0.122 4.518 4.640 -0.000 0.000 0.245 32 D C -0.565 175.736 176.300 0.001 0.000 1.122 32 D CA 1.004 55.003 54.000 -0.001 0.000 0.769 32 D CB -1.089 39.711 40.800 -0.000 0.000 1.025 32 D HN 0.237 nan 8.370 nan 0.000 0.423 33 M N 0.598 120.199 119.600 0.002 0.000 2.180 33 M HA 0.247 4.727 4.480 -0.000 0.000 0.350 33 M C 0.761 177.067 176.300 0.010 0.000 1.125 33 M CA -0.593 54.711 55.300 0.006 0.000 1.031 33 M CB 1.603 34.205 32.600 0.004 0.000 1.623 33 M HN 0.174 nan 8.290 nan 0.000 0.451 34 S N 1.661 117.368 115.700 0.012 0.000 2.572 34 S HA 0.265 4.735 4.470 -0.000 0.000 0.279 34 S C 1.358 175.970 174.600 0.019 0.000 1.341 34 S CA -0.098 58.111 58.200 0.014 0.000 1.043 34 S CB 0.772 63.981 63.200 0.014 0.000 0.887 34 S HN 0.905 nan 8.310 nan 0.000 0.516 35 G N 2.175 110.987 108.800 0.020 0.000 2.469 35 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 35 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 35 G C 1.537 176.455 174.900 0.030 0.000 1.136 35 G CA 0.795 45.910 45.100 0.025 0.000 0.759 35 G HN 0.826 nan 8.290 nan 0.000 0.562 36 R N 0.416 120.932 120.500 0.027 0.000 2.070 36 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 36 R C 3.002 179.322 176.300 0.035 0.000 1.138 36 R CA 1.670 57.788 56.100 0.030 0.000 0.936 36 R CB -0.710 29.605 30.300 0.024 0.000 0.839 36 R HN 0.288 nan 8.270 nan 0.000 0.429 37 S N 0.586 116.304 115.700 0.030 0.000 2.382 37 S HA -0.135 4.334 4.470 -0.000 0.000 0.228 37 S C 1.885 176.508 174.600 0.038 0.000 1.027 37 S CA 1.271 59.490 58.200 0.031 0.000 0.991 37 S CB -0.224 62.990 63.200 0.023 0.000 0.823 37 S HN 0.190 nan 8.310 nan 0.000 0.469 38 R N 1.241 121.763 120.500 0.037 0.000 2.091 38 R HA 0.023 4.362 4.340 -0.000 0.000 0.238 38 R C 1.989 178.331 176.300 0.070 0.000 1.136 38 R CA 1.322 57.449 56.100 0.044 0.000 0.959 38 R CB -0.565 29.759 30.300 0.040 0.000 0.856 38 R HN 0.389 nan 8.270 nan 0.000 0.437 39 L N -0.849 120.416 121.223 0.071 0.000 2.131 39 L HA 0.044 4.384 4.340 -0.000 0.000 0.206 39 L C 2.433 179.360 176.870 0.096 0.000 1.087 39 L CA 0.983 55.878 54.840 0.091 0.000 0.767 39 L CB -0.484 41.619 42.059 0.074 0.000 0.917 39 L HN 0.306 nan 8.230 nan 0.000 0.441 40 A N 0.000 122.864 122.820 0.073 0.000 1.908 40 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 40 A C 2.152 179.785 177.584 0.082 0.000 1.181 40 A CA 1.359 53.438 52.037 0.070 0.000 0.627 40 A CB -0.551 18.479 19.000 0.051 0.000 0.818 40 A HN 0.249 nan 8.150 nan 0.000 0.445 41 L N -0.740 120.529 121.223 0.076 0.000 2.093 41 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 41 L C 2.996 179.939 176.870 0.122 0.000 1.085 41 L CA 1.948 56.836 54.840 0.080 0.000 0.755 41 L CB -1.710 40.379 42.059 0.049 0.000 0.904 41 L HN 0.463 nan 8.230 nan 0.000 0.435 42 A N -0.236 122.674 122.820 0.151 0.000 1.933 42 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 42 A C 2.507 180.261 177.584 0.284 0.000 1.175 42 A CA 1.658 53.850 52.037 0.258 0.000 0.628 42 A CB -0.511 18.674 19.000 0.309 0.000 0.814 42 A HN 0.385 nan 8.150 nan 0.000 0.444 43 A N -0.619 122.323 122.820 0.202 0.000 1.930 43 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 43 A C 2.099 179.783 177.584 0.168 0.000 1.175 43 A CA 1.601 53.743 52.037 0.176 0.000 0.627 43 A CB -0.552 18.522 19.000 0.122 0.000 0.815 43 A HN 0.623 nan 8.150 nan 0.000 0.443 44 L N -0.138 121.173 121.223 0.147 0.000 2.046 44 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 44 L C 2.279 179.256 176.870 0.178 0.000 1.077 44 L CA 1.627 56.542 54.840 0.125 0.000 0.747 44 L CB -0.449 41.668 42.059 0.096 0.000 0.896 44 L HN 0.410 nan 8.230 nan 0.000 0.432 45 L N -0.800 120.580 121.223 0.262 0.000 2.046 45 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 45 L C 2.684 179.851 176.870 0.495 0.000 1.077 45 L CA 1.256 56.352 54.840 0.426 0.000 0.747 45 L CB -0.986 41.328 42.059 0.426 0.000 0.896 45 L HN 0.388 nan 8.230 nan 0.000 0.432 46 A N -0.341 122.719 122.820 0.401 0.000 1.908 46 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 46 A C 2.341 180.150 177.584 0.376 0.000 1.181 46 A CA 1.897 54.166 52.037 0.387 0.000 0.627 46 A CB -0.851 18.301 19.000 0.253 0.000 0.818 46 A HN 0.196 nan 8.150 nan 0.000 0.445 47 V N 0.023 120.070 119.914 0.222 0.000 2.295 47 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 47 V C 2.424 178.533 176.094 0.026 0.000 1.049 47 V CA 2.114 64.481 62.300 0.111 0.000 1.024 47 V CB -0.654 31.201 31.823 0.053 0.000 0.648 47 V HN 0.574 nan 8.190 nan 0.000 0.447 48 I N -1.285 119.277 120.570 -0.013 0.000 2.286 48 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 48 I C 2.269 178.216 176.117 -0.284 0.000 1.115 48 I CA 1.945 63.067 61.300 -0.296 0.000 1.392 48 I CB -0.351 37.406 38.000 -0.405 0.000 1.065 48 I HN 0.512 nan 8.210 nan 0.000 0.418 49 W N 1.755 123.075 121.300 0.032 0.000 2.358 49 W HA -0.124 4.536 4.660 -0.000 0.000 0.303 49 W C 2.349 178.968 176.519 0.167 0.000 1.208 49 W CA 1.664 59.222 57.345 0.356 0.000 1.274 49 W CB -0.599 29.180 29.460 0.531 0.000 1.138 49 W HN 0.050 nan 8.180 nan 0.000 0.515 50 G N -0.052 108.817 108.800 0.116 0.000 2.443 50 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 50 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 50 G C 1.550 176.326 174.900 -0.206 0.000 1.131 50 G CA 0.970 45.990 45.100 -0.132 0.000 0.775 50 G HN 0.455 nan 8.290 nan 0.000 0.547 51 A N 0.124 122.804 122.820 -0.233 0.000 1.929 51 A HA 0.097 4.416 4.320 -0.000 0.000 0.216 51 A C 2.107 179.520 177.584 -0.286 0.000 1.176 51 A CA 0.987 52.844 52.037 -0.299 0.000 0.628 51 A CB -0.521 18.223 19.000 -0.427 0.000 0.816 51 A HN 0.472 nan 8.150 nan 0.000 0.444 52 Y N -1.429 118.738 120.300 -0.222 0.000 2.439 52 Y HA -0.059 4.491 4.550 -0.000 0.000 0.292 52 Y C 2.152 177.917 175.900 -0.225 0.000 1.130 52 Y CA 0.358 58.337 58.100 -0.200 0.000 1.254 52 Y CB 0.049 38.416 38.460 -0.156 0.000 1.000 52 Y HN 0.333 nan 8.280 nan 0.000 0.554 53 L N -0.389 120.704 121.223 -0.217 0.000 2.109 53 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 53 L C 1.914 178.693 176.870 -0.151 0.000 1.086 53 L CA 1.365 56.039 54.840 -0.277 0.000 0.760 53 L CB -0.643 41.110 42.059 -0.510 0.000 0.910 53 L HN 0.181 nan 8.230 nan 0.000 0.437 54 L N -0.801 120.344 121.223 -0.129 0.000 2.056 54 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 54 L C 2.554 179.395 176.870 -0.048 0.000 1.078 54 L CA 1.578 56.368 54.840 -0.082 0.000 0.749 54 L CB -1.303 40.707 42.059 -0.082 0.000 0.901 54 L HN 0.422 nan 8.230 nan 0.000 0.433 55 Q N 0.031 119.816 119.800 -0.025 0.000 2.124 55 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 55 Q C 2.112 178.116 176.000 0.006 0.000 0.977 55 Q CA 1.510 57.322 55.803 0.015 0.000 0.850 55 Q CB -0.429 28.368 28.738 0.099 0.000 0.901 55 Q HN 0.353 nan 8.270 nan 0.000 0.429 56 L N -0.127 121.092 121.223 -0.007 0.000 2.093 56 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 56 L C 2.039 178.897 176.870 -0.020 0.000 1.085 56 L CA 2.065 56.895 54.840 -0.015 0.000 0.755 56 L CB -0.869 41.173 42.059 -0.027 0.000 0.904 56 L HN 0.242 nan 8.230 nan 0.000 0.435 57 A N -0.600 122.202 122.820 -0.030 0.000 1.930 57 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 57 A C 2.417 179.990 177.584 -0.018 0.000 1.175 57 A CA 1.378 53.400 52.037 -0.026 0.000 0.627 57 A CB -1.048 17.931 19.000 -0.034 0.000 0.815 57 A HN 0.527 nan 8.150 nan 0.000 0.443 58 A N -0.249 122.560 122.820 -0.017 0.000 2.019 58 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 58 A C 2.341 179.920 177.584 -0.008 0.000 1.164 58 A CA 2.358 54.388 52.037 -0.013 0.000 0.644 58 A CB -1.021 17.972 19.000 -0.012 0.000 0.805 58 A HN 0.695 nan 8.150 nan 0.000 0.449 59 T N -2.619 111.931 114.554 -0.006 0.000 2.976 59 T HA 0.159 4.508 4.350 -0.000 0.000 0.257 59 T C 1.839 176.536 174.700 -0.004 0.000 1.051 59 T CA 0.926 63.023 62.100 -0.004 0.000 1.141 59 T CB -0.340 68.527 68.868 -0.002 0.000 0.881 59 T HN 0.238 nan 8.240 nan 0.000 0.461 60 L N 0.177 121.396 121.223 -0.006 0.000 2.049 60 L HA 0.207 4.547 4.340 -0.000 0.000 0.203 60 L C 2.704 179.570 176.870 -0.005 0.000 1.074 60 L CA 0.935 55.772 54.840 -0.005 0.000 0.749 60 L CB -0.423 41.632 42.059 -0.006 0.000 0.907 60 L HN 0.196 nan 8.230 nan 0.000 0.439 61 L N -0.733 120.485 121.223 -0.007 0.000 2.049 61 L HA -0.079 4.261 4.340 -0.000 0.000 0.203 61 L C 1.045 177.911 176.870 -0.006 0.000 1.074 61 L CA 0.797 55.633 54.840 -0.007 0.000 0.749 61 L CB -0.325 41.728 42.059 -0.009 0.000 0.907 61 L HN 0.061 nan 8.230 nan 0.000 0.439 62 K N 1.370 121.766 120.400 -0.006 0.000 2.383 62 K HA 0.103 4.423 4.320 -0.000 0.000 0.286 62 K C 0.086 176.684 176.600 -0.003 0.000 1.051 62 K CA 0.287 56.571 56.287 -0.005 0.000 0.974 62 K CB 0.535 33.032 32.500 -0.005 0.000 0.968 62 K HN 0.039 nan 8.250 nan 0.000 0.475 63 R N 3.424 123.923 120.500 -0.003 0.000 2.738 63 R HA 0.124 4.463 4.340 -0.000 0.000 0.280 63 R C -0.748 175.551 176.300 -0.001 0.000 1.456 63 R CA -0.355 55.744 56.100 -0.002 0.000 1.612 63 R CB 0.332 30.631 30.300 -0.002 0.000 1.286 63 R HN 0.328 nan 8.270 nan 0.000 0.660 64 R N 0.962 121.462 120.500 -0.001 0.000 2.587 64 R HA 0.360 4.700 4.340 -0.000 0.000 0.283 64 R C -0.377 175.923 176.300 0.001 0.000 1.472 64 R CA -0.090 56.010 56.100 -0.000 0.000 1.578 64 R CB 1.523 31.823 30.300 -0.001 0.000 1.130 64 R HN 0.424 nan 8.270 nan 0.000 0.602 65 A N -0.303 122.518 122.820 0.001 0.000 1.995 65 A HA 0.647 4.967 4.320 -0.000 0.000 0.200 65 A C 0.870 178.455 177.584 0.003 0.000 1.566 65 A CA 0.908 52.946 52.037 0.002 0.000 0.895 65 A CB 0.543 19.545 19.000 0.003 0.000 1.046 65 A HN 0.600 nan 8.150 nan 0.000 0.523 66 G N -1.943 106.858 108.800 0.002 0.000 2.566 66 G HA2 0.353 4.313 3.960 -0.000 0.000 0.138 66 G HA3 0.353 4.313 3.960 -0.000 0.000 0.138 66 G C 0.178 175.078 174.900 0.001 0.000 1.133 66 G CA 0.417 45.518 45.100 0.002 0.000 1.037 66 G HN 0.542 nan 8.290 nan 0.000 0.491 67 V N -0.419 119.496 119.914 0.001 0.000 2.840 67 V HA 0.357 4.477 4.120 -0.000 0.000 0.234 67 V C 0.550 176.645 176.094 0.001 0.000 1.159 67 V CA 0.755 63.056 62.300 0.001 0.000 1.194 67 V CB 0.758 32.582 31.823 0.001 0.000 0.971 67 V HN 0.495 nan 8.190 nan 0.000 0.494 68 V N 2.190 122.105 119.914 0.001 0.000 2.357 68 V HA 0.606 4.726 4.120 -0.000 0.000 0.284 68 V C -0.179 175.916 176.094 0.002 0.000 1.018 68 V CA -0.331 61.970 62.300 0.001 0.000 0.841 68 V CB 1.251 33.074 31.823 0.001 0.000 0.991 68 V HN 0.374 nan 8.190 nan 0.000 0.437 69 R N 2.073 122.574 120.500 0.002 0.000 2.766 69 R HA 0.475 4.815 4.340 -0.000 0.000 0.270 69 R C -1.916 174.385 176.300 0.002 0.000 1.035 69 R CA -0.828 55.274 56.100 0.003 0.000 0.911 69 R CB 2.463 32.765 30.300 0.003 0.000 1.243 69 R HN 0.695 nan 8.270 nan 0.000 0.460 70 D N 0.629 121.031 120.400 0.003 0.000 2.696 70 D HA 0.305 4.944 4.640 -0.000 0.000 0.251 70 D C -0.376 175.926 176.300 0.003 0.000 1.188 70 D CA -0.239 53.762 54.000 0.002 0.000 0.876 70 D CB 1.481 42.282 40.800 0.002 0.000 1.334 70 D HN 0.440 nan 8.370 nan 0.000 0.540 71 R N 1.771 122.272 120.500 0.002 0.000 2.549 71 R HA 0.120 4.459 4.340 -0.000 0.000 0.344 71 R C 1.339 177.638 176.300 -0.000 0.000 0.979 71 R CA -0.074 56.027 56.100 0.001 0.000 1.140 71 R CB 0.724 31.024 30.300 0.001 0.000 1.377 71 R HN 0.350 nan 8.270 nan 0.000 0.541 72 T N 1.806 116.360 114.554 -0.000 0.000 2.665 72 T HA -0.122 4.227 4.350 -0.000 0.000 0.268 72 T C -1.000 173.698 174.700 -0.003 0.000 1.035 72 T CA 1.398 63.498 62.100 -0.001 0.000 1.151 72 T CB -0.854 68.014 68.868 -0.000 0.000 0.862 72 T HN 0.199 nan 8.240 nan 0.000 0.438 73 P HA 0.051 nan 4.420 nan 0.000 0.217 73 P C 1.391 178.683 177.300 -0.013 0.000 1.151 73 P CA 0.980 64.075 63.100 -0.009 0.000 0.828 73 P CB -0.010 31.686 31.700 -0.007 0.000 0.788 74 K N -0.480 119.914 120.400 -0.010 0.000 2.057 74 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 74 K C 2.065 178.656 176.600 -0.014 0.000 1.050 74 K CA 1.158 57.438 56.287 -0.012 0.000 0.935 74 K CB -0.522 31.976 32.500 -0.005 0.000 0.715 74 K HN 0.163 nan 8.250 nan 0.000 0.439 75 I N 0.991 121.556 120.570 -0.009 0.000 2.252 75 I HA -0.220 3.949 4.170 -0.000 0.000 0.245 75 I C 2.504 178.616 176.117 -0.008 0.000 1.102 75 I CA 0.878 62.173 61.300 -0.007 0.000 1.385 75 I CB -0.416 37.582 38.000 -0.003 0.000 1.064 75 I HN 0.100 nan 8.210 nan 0.000 0.414 76 A N 1.250 124.066 122.820 -0.007 0.000 1.940 76 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 76 A C 2.289 179.868 177.584 -0.009 0.000 1.176 76 A CA 1.672 53.706 52.037 -0.005 0.000 0.631 76 A CB -0.863 18.134 19.000 -0.005 0.000 0.814 76 A HN 0.418 nan 8.150 nan 0.000 0.446 77 I N -0.393 120.164 120.570 -0.022 0.000 2.252 77 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 77 I C 1.781 177.869 176.117 -0.047 0.000 1.102 77 I CA 1.447 62.726 61.300 -0.036 0.000 1.385 77 I CB -0.401 37.567 38.000 -0.053 0.000 1.064 77 I HN 0.182 nan 8.210 nan 0.000 0.414 78 D N 0.320 120.693 120.400 -0.044 0.000 2.144 78 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 78 D C 2.345 178.639 176.300 -0.011 0.000 0.978 78 D CA 0.957 54.929 54.000 -0.047 0.000 0.833 78 D CB -0.142 40.641 40.800 -0.027 0.000 0.961 78 D HN 0.094 nan 8.370 nan 0.000 0.470 79 V N 0.594 120.510 119.914 0.004 0.000 2.307 79 V HA -0.160 3.959 4.120 -0.000 0.000 0.245 79 V C 2.465 178.589 176.094 0.050 0.000 1.045 79 V CA 1.082 63.397 62.300 0.024 0.000 1.024 79 V CB -0.387 31.448 31.823 0.019 0.000 0.651 79 V HN 0.206 nan 8.190 nan 0.000 0.449 80 L N 0.172 121.419 121.223 0.040 0.000 2.275 80 L HA -0.073 4.266 4.340 -0.000 0.000 0.215 80 L C 2.533 179.457 176.870 0.089 0.000 1.119 80 L CA 1.104 55.976 54.840 0.054 0.000 0.790 80 L CB -0.625 41.451 42.059 0.029 0.000 0.919 80 L HN 0.358 nan 8.230 nan 0.000 0.443 81 A N -0.301 122.585 122.820 0.110 0.000 2.119 81 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 81 A C 2.018 179.882 177.584 0.467 0.000 1.153 81 A CA 1.637 53.834 52.037 0.267 0.000 0.692 81 A CB -0.329 18.700 19.000 0.048 0.000 0.799 81 A HN 0.344 nan 8.150 nan 0.000 0.458 82 V N -4.705 115.390 119.914 0.302 0.000 3.572 82 V HA 0.261 4.381 4.120 -0.000 0.000 0.260 82 V C 1.883 178.284 176.094 0.512 0.000 1.324 82 V CA 0.355 62.884 62.300 0.381 0.000 1.068 82 V CB -0.476 31.354 31.823 0.011 0.000 0.837 82 V HN 0.302 nan 8.190 nan 0.000 0.450 83 L N 0.286 121.675 121.223 0.276 0.000 2.102 83 L HA 0.047 4.387 4.340 -0.000 0.000 0.202 83 L C 2.625 179.587 176.870 0.154 0.000 1.076 83 L CA 1.188 56.149 54.840 0.202 0.000 0.761 83 L CB -0.313 41.814 42.059 0.113 0.000 0.921 83 L HN 0.228 nan 8.230 nan 0.000 0.444 84 V N 0.293 120.277 119.914 0.117 0.000 2.307 84 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 84 V C -0.320 175.803 176.094 0.049 0.000 1.045 84 V CA 1.739 64.068 62.300 0.049 0.000 1.024 84 V CB -1.773 30.077 31.823 0.044 0.000 0.651 84 V HN 0.325 nan 8.190 nan 0.000 0.449 85 P HA -0.112 nan 4.420 nan 0.000 0.218 85 P C 1.859 179.192 177.300 0.055 0.000 1.149 85 P CA 1.015 64.162 63.100 0.078 0.000 0.817 85 P CB 0.003 31.761 31.700 0.096 0.000 0.785 86 L N -0.367 120.894 121.223 0.064 0.000 2.072 86 L HA 0.062 4.402 4.340 -0.000 0.000 0.205 86 L C 2.232 179.105 176.870 0.005 0.000 1.079 86 L CA 1.658 56.477 54.840 -0.034 0.000 0.752 86 L CB -1.447 40.711 42.059 0.164 0.000 0.906 86 L HN -0.136 nan 8.230 nan 0.000 0.436 87 A N -0.550 122.275 122.820 0.009 0.000 1.972 87 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 87 A C 2.403 179.924 177.584 -0.105 0.000 1.169 87 A CA 1.577 53.583 52.037 -0.052 0.000 0.635 87 A CB -0.965 17.987 19.000 -0.080 0.000 0.810 87 A HN 0.536 nan 8.150 nan 0.000 0.446 88 A N -1.515 121.251 122.820 -0.091 0.000 1.897 88 A HA 0.045 4.364 4.320 -0.000 0.000 0.215 88 A C 1.959 179.555 177.584 0.020 0.000 1.181 88 A CA 1.345 53.353 52.037 -0.049 0.000 0.620 88 A CB -0.636 18.453 19.000 0.147 0.000 0.821 88 A HN 0.488 nan 8.150 nan 0.000 0.443 89 F N 0.228 120.077 119.950 -0.168 0.000 2.216 89 F HA -0.064 4.463 4.527 -0.000 0.000 0.300 89 F C 1.899 177.484 175.800 -0.358 0.000 1.085 89 F CA 1.446 59.161 58.000 -0.476 0.000 1.326 89 F CB -0.035 38.644 39.000 -0.536 0.000 1.027 89 F HN 0.114 nan 8.300 nan 0.000 0.497 90 L N -1.522 119.703 121.223 0.004 0.000 2.145 90 L HA -0.077 4.263 4.340 -0.000 0.000 0.201 90 L C 2.175 179.010 176.870 -0.059 0.000 1.075 90 L CA 0.683 55.507 54.840 -0.027 0.000 0.773 90 L CB -0.604 41.439 42.059 -0.028 0.000 0.936 90 L HN 0.052 nan 8.230 nan 0.000 0.451 91 L N -1.032 120.149 121.223 -0.070 0.000 2.084 91 L HA 0.003 4.343 4.340 -0.000 0.000 0.202 91 L C 0.798 177.628 176.870 -0.066 0.000 1.074 91 L CA 0.387 55.185 54.840 -0.070 0.000 0.757 91 L CB -0.108 41.900 42.059 -0.084 0.000 0.918 91 L HN 0.144 nan 8.230 nan 0.000 0.444 92 D N 0.063 120.423 120.400 -0.067 0.000 2.348 92 D HA 0.082 4.722 4.640 -0.000 0.000 0.253 92 D C 0.780 177.056 176.300 -0.039 0.000 1.161 92 D CA 0.423 54.419 54.000 -0.007 0.000 0.876 92 D CB 1.925 42.780 40.800 0.092 0.000 1.160 92 D HN 0.156 nan 8.370 nan 0.000 0.459 93 G N 2.113 110.900 108.800 -0.022 0.000 2.608 93 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.210 93 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.210 93 G C 0.603 175.501 174.900 -0.003 0.000 1.139 93 G CA 0.316 45.385 45.100 -0.052 0.000 0.812 93 G HN 0.556 nan 8.290 nan 0.000 0.529 94 S N 0.919 116.652 115.700 0.055 0.000 2.584 94 S HA 0.261 4.731 4.470 -0.000 0.000 0.270 94 S C -1.524 173.186 174.600 0.183 0.000 1.346 94 S CA -0.815 57.436 58.200 0.084 0.000 1.018 94 S CB 1.581 64.821 63.200 0.067 0.000 0.899 94 S HN -0.066 nan 8.310 nan 0.000 0.542 95 P HA -0.054 nan 4.420 nan 0.000 0.222 95 P C 0.253 177.558 177.300 0.009 0.000 1.142 95 P CA 0.953 64.147 63.100 0.156 0.000 0.788 95 P CB -0.095 31.635 31.700 0.050 0.000 0.767 96 D N -1.540 118.878 120.400 0.029 0.000 2.378 96 D HA -0.099 4.541 4.640 -0.000 0.000 0.227 96 D C 1.688 177.983 176.300 -0.008 0.000 1.012 96 D CA 0.243 54.213 54.000 -0.050 0.000 0.905 96 D CB -0.665 40.127 40.800 -0.014 0.000 0.895 96 D HN 0.449 nan 8.370 nan 0.000 0.532 97 W N 1.650 122.958 121.300 0.014 0.000 2.363 97 W HA -0.181 4.479 4.660 -0.000 0.000 0.296 97 W C 1.419 177.981 176.519 0.072 0.000 1.212 97 W CA 1.245 58.632 57.345 0.070 0.000 1.260 97 W CB -1.349 28.047 29.460 -0.107 0.000 1.131 97 W HN -0.015 nan 8.180 nan 0.000 0.530 98 S N 1.346 116.307 115.700 -1.232 0.000 2.507 98 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 98 S C 1.887 176.167 174.600 -0.534 0.000 0.988 98 S CA 1.045 58.501 58.200 -1.240 0.000 0.944 98 S CB -0.983 61.341 63.200 -1.459 0.000 0.762 98 S HN 0.337 nan 8.310 nan 0.000 0.526 99 L N -0.609 120.384 121.223 -0.383 0.000 2.201 99 L HA -0.003 4.336 4.340 -0.000 0.000 0.212 99 L C 1.981 178.650 176.870 -0.335 0.000 1.105 99 L CA 1.122 55.760 54.840 -0.338 0.000 0.775 99 L CB -0.640 41.196 42.059 -0.372 0.000 0.913 99 L HN 0.296 nan 8.230 nan 0.000 0.440 100 Y N -1.685 118.499 120.300 -0.193 0.000 2.571 100 Y HA -0.156 4.394 4.550 -0.000 0.000 0.294 100 Y C 2.431 178.166 175.900 -0.275 0.000 1.141 100 Y CA 0.365 58.369 58.100 -0.161 0.000 1.308 100 Y CB -0.504 37.911 38.460 -0.075 0.000 1.002 100 Y HN 0.202 nan 8.280 nan 0.000 0.551 101 C N -0.197 118.934 119.300 -0.282 0.000 2.511 101 C HA 0.026 4.486 4.460 -0.000 0.000 0.277 101 C C 2.701 177.363 174.990 -0.547 0.000 1.451 101 C CA 0.649 59.243 59.018 -0.706 0.000 1.735 101 C CB -1.724 25.546 27.740 -0.782 0.000 1.704 101 C HN 0.603 nan 8.230 nan 0.000 0.571 102 A N 0.363 123.027 122.820 -0.260 0.000 2.121 102 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 102 A C 2.087 179.623 177.584 -0.079 0.000 1.154 102 A CA 1.297 53.263 52.037 -0.118 0.000 0.679 102 A CB -0.424 18.507 19.000 -0.115 0.000 0.795 102 A HN 0.405 nan 8.150 nan 0.000 0.458 103 V N -1.595 118.226 119.914 -0.154 0.000 2.828 103 V HA -0.230 3.890 4.120 -0.000 0.000 0.260 103 V C 1.799 177.907 176.094 0.022 0.000 1.101 103 V CA 1.024 63.275 62.300 -0.082 0.000 1.123 103 V CB -1.035 30.731 31.823 -0.095 0.000 0.704 103 V HN 0.825 nan 8.190 nan 0.000 0.493 104 W N -0.416 120.893 121.300 0.015 0.000 2.848 104 W HA 0.129 4.789 4.660 -0.000 0.000 0.241 104 W C 1.794 178.304 176.519 -0.016 0.000 1.289 104 W CA 0.048 57.384 57.345 -0.015 0.000 1.396 104 W CB -1.007 28.507 29.460 0.090 0.000 1.138 104 W HN 0.350 nan 8.180 nan 0.000 0.677 105 L N -0.428 120.891 121.223 0.159 0.000 2.395 105 L HA -0.102 4.238 4.340 -0.000 0.000 0.218 105 L C 2.078 178.964 176.870 0.026 0.000 1.130 105 L CA 0.588 55.478 54.840 0.083 0.000 0.826 105 L CB -0.441 41.647 42.059 0.048 0.000 0.941 105 L HN -0.110 nan 8.230 nan 0.000 0.451 106 L N -0.960 120.273 121.223 0.016 0.000 2.313 106 L HA -0.084 4.256 4.340 -0.000 0.000 0.214 106 L C 2.488 179.322 176.870 -0.060 0.000 1.119 106 L CA 0.463 55.278 54.840 -0.041 0.000 0.809 106 L CB -0.368 41.672 42.059 -0.031 0.000 0.933 106 L HN 0.127 nan 8.230 nan 0.000 0.449 107 K N 0.461 120.846 120.400 -0.025 0.000 2.057 107 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 107 K C -0.281 176.302 176.600 -0.029 0.000 1.050 107 K CA 1.343 57.597 56.287 -0.055 0.000 0.935 107 K CB -1.298 31.146 32.500 -0.093 0.000 0.715 107 K HN 0.258 nan 8.250 nan 0.000 0.439 108 P HA -0.052 nan 4.420 nan 0.000 0.222 108 P C 1.203 178.473 177.300 -0.050 0.000 1.147 108 P CA 0.930 64.033 63.100 0.005 0.000 0.790 108 P CB -0.044 31.677 31.700 0.035 0.000 0.780 109 L N -1.292 119.825 121.223 -0.177 0.000 2.395 109 L HA 0.043 4.382 4.340 -0.000 0.000 0.218 109 L C 2.711 179.443 176.870 -0.230 0.000 1.130 109 L CA 0.634 55.217 54.840 -0.429 0.000 0.826 109 L CB -0.666 41.023 42.059 -0.617 0.000 0.941 109 L HN -0.069 nan 8.230 nan 0.000 0.451 110 R N 0.999 121.432 120.500 -0.111 0.000 2.082 110 R HA -0.148 4.192 4.340 -0.000 0.000 0.228 110 R C 1.116 177.414 176.300 -0.003 0.000 1.140 110 R CA 1.983 58.050 56.100 -0.054 0.000 0.920 110 R CB -0.063 30.209 30.300 -0.045 0.000 0.828 110 R HN 0.225 nan 8.270 nan 0.000 0.430 111 D N 0.392 120.803 120.400 0.018 0.000 2.328 111 D HA 0.030 4.670 4.640 -0.000 0.000 0.226 111 D C -0.260 176.088 176.300 0.081 0.000 1.066 111 D CA 0.298 54.324 54.000 0.044 0.000 0.861 111 D CB 0.527 41.349 40.800 0.037 0.000 0.912 111 D HN 0.055 nan 8.370 nan 0.000 0.521 112 S N 0.508 116.279 115.700 0.119 0.000 2.480 112 S HA 0.318 4.788 4.470 -0.000 0.000 0.286 112 S C 0.801 175.575 174.600 0.291 0.000 1.180 112 S CA -0.629 57.700 58.200 0.216 0.000 1.075 112 S CB 0.865 64.255 63.200 0.315 0.000 0.996 112 S HN 0.192 nan 8.310 nan 0.000 0.487 113 T N 2.710 117.414 114.554 0.250 0.000 3.092 113 T HA 0.318 4.667 4.350 -0.000 0.000 0.374 113 T C 0.965 175.892 174.700 0.377 0.000 1.190 113 T CA 0.505 62.755 62.100 0.249 0.000 1.021 113 T CB -0.494 68.473 68.868 0.164 0.000 1.556 113 T HN 1.470 nan 8.240 nan 0.000 0.540 114 F N -1.058 118.932 119.950 0.066 0.000 2.568 114 F HA -0.346 4.181 4.527 -0.000 0.000 0.650 114 F C 0.903 176.650 175.800 -0.089 0.000 0.492 114 F CA 1.739 59.716 58.000 -0.038 0.000 0.801 114 F CB -1.908 36.999 39.000 -0.155 0.000 1.661 114 F HN 0.416 nan 8.300 nan 0.000 0.261 115 F N 1.956 121.842 119.950 -0.106 0.000 2.259 115 F HA 0.040 4.567 4.527 -0.000 0.000 0.298 115 F C -0.238 175.467 175.800 -0.158 0.000 1.088 115 F CA 1.582 59.459 58.000 -0.204 0.000 1.358 115 F CB -1.832 37.166 39.000 -0.003 0.000 1.040 115 F HN 0.094 nan 8.300 nan 0.000 0.505 116 P HA -0.070 nan 4.420 nan 0.000 0.221 116 P C 1.724 178.993 177.300 -0.052 0.000 1.150 116 P CA 1.224 64.335 63.100 0.017 0.000 0.800 116 P CB -0.031 31.695 31.700 0.043 0.000 0.787 117 V N 0.320 120.178 119.914 -0.093 0.000 2.323 117 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 117 V C 2.673 178.639 176.094 -0.214 0.000 1.041 117 V CA 1.230 63.469 62.300 -0.102 0.000 1.025 117 V CB -1.380 30.441 31.823 -0.004 0.000 0.656 117 V HN 0.002 nan 8.190 nan 0.000 0.451 118 L N 1.488 122.457 121.223 -0.422 0.000 2.079 118 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 118 L C 2.333 179.049 176.870 -0.256 0.000 1.081 118 L CA 2.286 56.852 54.840 -0.456 0.000 0.752 118 L CB -1.090 40.508 42.059 -0.768 0.000 0.896 118 L HN 0.305 nan 8.230 nan 0.000 0.433 119 G N -0.162 108.536 108.800 -0.170 0.000 2.440 119 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 119 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 119 G C 1.627 176.467 174.900 -0.101 0.000 1.154 119 G CA 0.910 45.955 45.100 -0.092 0.000 0.767 119 G HN 0.598 nan 8.290 nan 0.000 0.552 120 R N -0.267 120.165 120.500 -0.115 0.000 2.246 120 R HA 0.267 4.607 4.340 -0.000 0.000 0.199 120 R C 2.017 178.226 176.300 -0.151 0.000 0.984 120 R CA 0.585 56.620 56.100 -0.107 0.000 1.015 120 R CB -0.360 29.891 30.300 -0.081 0.000 0.930 120 R HN 0.210 nan 8.270 nan 0.000 0.475 121 V N 1.547 121.324 119.914 -0.229 0.000 2.323 121 V HA -0.164 3.955 4.120 -0.000 0.000 0.244 121 V C 2.108 178.046 176.094 -0.260 0.000 1.041 121 V CA 1.295 63.391 62.300 -0.339 0.000 1.025 121 V CB -0.313 31.099 31.823 -0.686 0.000 0.656 121 V HN 0.161 nan 8.190 nan 0.000 0.451 122 L N 0.275 121.373 121.223 -0.210 0.000 2.275 122 L HA -0.032 4.308 4.340 -0.000 0.000 0.215 122 L C 2.444 179.254 176.870 -0.100 0.000 1.119 122 L CA 1.902 56.663 54.840 -0.132 0.000 0.790 122 L CB -1.011 40.995 42.059 -0.087 0.000 0.919 122 L HN 0.289 nan 8.230 nan 0.000 0.443 123 A N -0.837 121.924 122.820 -0.099 0.000 1.897 123 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 123 A C 2.090 179.628 177.584 -0.077 0.000 1.181 123 A CA 1.370 53.362 52.037 -0.075 0.000 0.620 123 A CB -0.487 18.474 19.000 -0.065 0.000 0.821 123 A HN 0.487 nan 8.150 nan 0.000 0.443 124 N N -0.496 118.148 118.700 -0.093 0.000 2.512 124 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 124 N C 0.434 175.893 175.510 -0.085 0.000 1.073 124 N CA 0.749 53.748 53.050 -0.084 0.000 0.911 124 N CB 0.142 38.574 38.487 -0.091 0.000 0.964 124 N HN 0.410 nan 8.380 nan 0.000 0.447 125 E N -0.131 120.009 120.200 -0.101 0.000 2.562 125 E HA 0.200 4.550 4.350 -0.000 0.000 0.214 125 E C 1.429 177.968 176.600 -0.100 0.000 0.979 125 E CA -0.125 56.214 56.400 -0.101 0.000 1.002 125 E CB 0.326 29.954 29.700 -0.121 0.000 1.048 125 E HN 0.160 nan 8.360 nan 0.000 0.488 126 A N 1.970 124.739 122.820 -0.085 0.000 1.927 126 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 126 A C 2.196 179.735 177.584 -0.076 0.000 1.185 126 A CA 1.585 53.578 52.037 -0.074 0.000 0.639 126 A CB -0.404 18.563 19.000 -0.055 0.000 0.820 126 A HN 0.043 nan 8.150 nan 0.000 0.451 127 R N 0.087 120.546 120.500 -0.069 0.000 2.091 127 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 127 R C 1.654 177.906 176.300 -0.080 0.000 1.136 127 R CA 2.128 58.190 56.100 -0.063 0.000 0.959 127 R CB -0.636 29.633 30.300 -0.052 0.000 0.856 127 R HN 0.791 nan 8.270 nan 0.000 0.437 128 N N -0.439 118.202 118.700 -0.098 0.000 2.368 128 N HA 0.005 4.745 4.740 -0.000 0.000 0.176 128 N C 1.866 177.260 175.510 -0.194 0.000 1.021 128 N CA 0.222 53.197 53.050 -0.125 0.000 0.888 128 N CB 0.178 38.598 38.487 -0.112 0.000 0.995 128 N HN 0.098 nan 8.380 nan 0.000 0.437 129 L N 0.928 122.024 121.223 -0.211 0.000 2.072 129 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 129 L C 2.022 178.715 176.870 -0.295 0.000 1.079 129 L CA 0.909 55.553 54.840 -0.328 0.000 0.752 129 L CB -0.237 41.678 42.059 -0.241 0.000 0.906 129 L HN 0.163 nan 8.230 nan 0.000 0.436 130 I N -0.270 120.204 120.570 -0.160 0.000 2.264 130 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 130 I C 2.569 178.625 176.117 -0.101 0.000 1.111 130 I CA 1.363 62.604 61.300 -0.099 0.000 1.382 130 I CB -0.824 37.142 38.000 -0.057 0.000 1.060 130 I HN 0.288 nan 8.210 nan 0.000 0.418 131 G N 0.575 109.303 108.800 -0.120 0.000 2.418 131 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 131 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 131 G C 1.683 176.513 174.900 -0.117 0.000 1.158 131 G CA 0.978 46.018 45.100 -0.100 0.000 0.771 131 G HN 0.273 nan 8.290 nan 0.000 0.545 132 V N 1.224 121.000 119.914 -0.230 0.000 2.427 132 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 132 V C 3.129 179.156 176.094 -0.112 0.000 1.051 132 V CA 2.265 64.397 62.300 -0.281 0.000 1.048 132 V CB -1.060 30.336 31.823 -0.712 0.000 0.666 132 V HN 0.410 nan 8.190 nan 0.000 0.456 133 T N 0.697 115.183 114.554 -0.112 0.000 2.674 133 T HA -0.212 4.138 4.350 -0.000 0.000 0.265 133 T C 2.040 176.830 174.700 0.150 0.000 1.039 133 T CA 2.229 64.382 62.100 0.089 0.000 1.150 133 T CB -0.711 68.199 68.868 0.070 0.000 0.864 133 T HN 0.734 nan 8.240 nan 0.000 0.427 134 T N 1.404 116.000 114.554 0.069 0.000 2.867 134 T HA -0.005 4.345 4.350 -0.000 0.000 0.268 134 T C 1.935 176.686 174.700 0.084 0.000 1.057 134 T CA 0.750 62.892 62.100 0.070 0.000 1.136 134 T CB -0.615 68.266 68.868 0.023 0.000 0.874 134 T HN 0.152 nan 8.240 nan 0.000 0.466 135 L N 0.368 121.637 121.223 0.076 0.000 2.017 135 L HA 0.146 4.486 4.340 -0.000 0.000 0.208 135 L C 2.174 179.124 176.870 0.134 0.000 1.073 135 L CA 1.480 56.367 54.840 0.079 0.000 0.745 135 L CB -1.144 40.945 42.059 0.050 0.000 0.894 135 L HN 0.279 nan 8.230 nan 0.000 0.432 136 F N 0.203 120.187 119.950 0.057 0.000 2.126 136 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 136 F C 2.146 177.998 175.800 0.088 0.000 1.096 136 F CA 1.750 59.804 58.000 0.091 0.000 1.255 136 F CB -0.723 38.365 39.000 0.147 0.000 0.997 136 F HN 0.166 nan 8.300 nan 0.000 0.479 137 G N -0.319 108.640 108.800 0.264 0.000 2.414 137 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 137 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 137 G C 1.749 176.713 174.900 0.106 0.000 1.188 137 G CA 1.092 46.299 45.100 0.178 0.000 0.783 137 G HN 0.301 nan 8.290 nan 0.000 0.537 138 V N 0.531 120.492 119.914 0.078 0.000 2.287 138 V HA -0.193 3.926 4.120 -0.000 0.000 0.248 138 V C 3.065 179.210 176.094 0.084 0.000 1.053 138 V CA 1.632 63.976 62.300 0.073 0.000 1.027 138 V CB -0.499 31.349 31.823 0.043 0.000 0.646 138 V HN 0.237 nan 8.190 nan 0.000 0.447 139 V N -0.489 119.435 119.914 0.017 0.000 2.295 139 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 139 V C 2.295 178.356 176.094 -0.056 0.000 1.049 139 V CA 2.239 64.521 62.300 -0.029 0.000 1.024 139 V CB -0.501 31.269 31.823 -0.088 0.000 0.648 139 V HN 0.496 nan 8.190 nan 0.000 0.447 140 L N -1.143 119.998 121.223 -0.137 0.000 1.989 140 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 140 L C 2.323 179.227 176.870 0.056 0.000 1.071 140 L CA 2.169 56.936 54.840 -0.122 0.000 0.749 140 L CB -0.379 41.589 42.059 -0.151 0.000 0.890 140 L HN 0.350 nan 8.230 nan 0.000 0.431 141 F N 0.116 120.062 119.950 -0.007 0.000 2.102 141 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 141 F C 2.370 178.200 175.800 0.050 0.000 1.105 141 F CA 1.625 59.645 58.000 0.033 0.000 1.239 141 F CB -0.439 38.579 39.000 0.030 0.000 0.991 141 F HN 0.143 nan 8.300 nan 0.000 0.474 142 A N -0.392 122.554 122.820 0.210 0.000 1.877 142 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 142 A C 2.315 179.937 177.584 0.063 0.000 1.186 142 A CA 1.937 54.050 52.037 0.127 0.000 0.620 142 A CB -1.414 17.664 19.000 0.129 0.000 0.822 142 A HN 0.265 nan 8.150 nan 0.000 0.443 143 V N -0.253 119.703 119.914 0.070 0.000 2.392 143 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 143 V C 3.009 179.224 176.094 0.202 0.000 1.059 143 V CA 1.999 64.371 62.300 0.121 0.000 1.051 143 V CB -0.990 30.879 31.823 0.077 0.000 0.658 143 V HN 0.636 nan 8.190 nan 0.000 0.455 144 A N -0.521 122.374 122.820 0.125 0.000 1.897 144 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 144 A C 2.138 179.750 177.584 0.047 0.000 1.181 144 A CA 1.824 53.944 52.037 0.139 0.000 0.620 144 A CB -0.514 18.499 19.000 0.022 0.000 0.821 144 A HN 0.476 nan 8.150 nan 0.000 0.443 145 L N -0.193 120.971 121.223 -0.098 0.000 2.012 145 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 145 L C 2.663 179.577 176.870 0.073 0.000 1.073 145 L CA 2.229 57.029 54.840 -0.067 0.000 0.748 145 L CB -0.483 41.505 42.059 -0.117 0.000 0.891 145 L HN 0.337 nan 8.230 nan 0.000 0.431 146 A N -0.455 122.398 122.820 0.054 0.000 1.873 146 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 146 A C 2.441 180.016 177.584 -0.015 0.000 1.186 146 A CA 1.675 53.731 52.037 0.032 0.000 0.616 146 A CB -1.228 17.794 19.000 0.036 0.000 0.823 146 A HN 0.579 nan 8.150 nan 0.000 0.442 147 A N -1.620 121.197 122.820 -0.005 0.000 2.019 147 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 147 A C 2.079 179.592 177.584 -0.117 0.000 1.164 147 A CA 1.583 53.513 52.037 -0.178 0.000 0.644 147 A CB -0.741 18.132 19.000 -0.211 0.000 0.805 147 A HN 0.790 nan 8.150 nan 0.000 0.449 148 Y N 0.354 120.627 120.300 -0.044 0.000 2.133 148 Y HA -0.162 4.388 4.550 -0.000 0.000 0.287 148 Y C 2.248 178.116 175.900 -0.053 0.000 1.134 148 Y CA 2.077 60.177 58.100 -0.001 0.000 1.133 148 Y CB -0.239 38.224 38.460 0.005 0.000 0.987 148 Y HN 0.053 nan 8.280 nan 0.000 0.502 149 V N 0.984 120.772 119.914 -0.210 0.000 2.407 149 V HA -0.322 3.797 4.120 -0.000 0.000 0.248 149 V C 2.285 178.221 176.094 -0.264 0.000 1.055 149 V CA 2.171 64.299 62.300 -0.287 0.000 1.049 149 V CB -0.652 31.124 31.823 -0.078 0.000 0.662 149 V HN 0.493 nan 8.190 nan 0.000 0.455 150 I N -0.529 119.905 120.570 -0.228 0.000 2.353 150 I HA -0.118 4.051 4.170 -0.000 0.000 0.248 150 I C 2.412 178.351 176.117 -0.297 0.000 1.119 150 I CA 1.307 62.466 61.300 -0.234 0.000 1.417 150 I CB -0.183 37.677 38.000 -0.233 0.000 1.078 150 I HN 0.293 nan 8.210 nan 0.000 0.421 151 E N 0.324 120.288 120.200 -0.393 0.000 2.413 151 E HA -0.005 4.344 4.350 -0.000 0.000 0.203 151 E C 2.063 178.513 176.600 -0.251 0.000 0.957 151 E CA -0.056 56.078 56.400 -0.443 0.000 0.950 151 E CB -0.072 29.035 29.700 -0.987 0.000 0.957 151 E HN 0.417 nan 8.360 nan 0.000 0.497 152 R N 1.766 122.109 120.500 -0.261 0.000 2.133 152 R HA -0.193 4.147 4.340 -0.000 0.000 0.247 152 R C 0.809 177.049 176.300 -0.100 0.000 1.151 152 R CA 1.689 57.681 56.100 -0.181 0.000 0.971 152 R CB -0.462 29.542 30.300 -0.494 0.000 0.866 152 R HN 0.025 nan 8.270 nan 0.000 0.447 153 D N 0.640 120.962 120.400 -0.131 0.000 2.162 153 D HA 0.010 4.650 4.640 -0.000 0.000 0.203 153 D C 2.199 178.468 176.300 -0.052 0.000 0.967 153 D CA 1.233 55.184 54.000 -0.081 0.000 0.840 153 D CB -0.065 40.681 40.800 -0.090 0.000 0.972 153 D HN 0.375 nan 8.370 nan 0.000 0.482 154 I N 0.322 120.852 120.570 -0.066 0.000 2.277 154 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 154 I C 0.783 176.898 176.117 -0.003 0.000 1.094 154 I CA 0.884 62.157 61.300 -0.044 0.000 1.393 154 I CB -0.055 37.901 38.000 -0.073 0.000 1.078 154 I HN -0.248 nan 8.210 nan 0.000 0.417 155 Q N 1.029 120.846 119.800 0.027 0.000 2.607 155 Q HA 0.234 4.574 4.340 -0.000 0.000 0.247 155 Q C -1.991 174.081 176.000 0.120 0.000 1.033 155 Q CA -1.591 54.275 55.803 0.105 0.000 0.769 155 Q CB 1.439 30.314 28.738 0.228 0.000 1.169 155 Q HN 0.106 nan 8.270 nan 0.000 0.508 156 P HA -0.175 nan 4.420 nan 0.000 0.229 156 P C 0.929 178.270 177.300 0.069 0.000 1.160 156 P CA 0.946 64.086 63.100 0.067 0.000 0.777 156 P CB 0.410 32.133 31.700 0.039 0.000 0.814 157 E N -0.072 120.162 120.200 0.057 0.000 2.276 157 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 157 E C 1.319 177.925 176.600 0.010 0.000 0.983 157 E CA 0.989 57.408 56.400 0.030 0.000 0.861 157 E CB -0.244 29.468 29.700 0.020 0.000 0.817 157 E HN 0.098 nan 8.360 nan 0.000 0.485 158 K N -0.378 120.036 120.400 0.024 0.000 2.287 158 K HA 0.249 4.569 4.320 -0.000 0.000 0.199 158 K C 0.423 176.841 176.600 -0.303 0.000 1.061 158 K CA 0.456 56.673 56.287 -0.116 0.000 0.976 158 K CB 0.317 32.763 32.500 -0.089 0.000 0.898 158 K HN 0.012 nan 8.250 nan 0.000 0.492 159 F N -0.631 119.342 119.950 0.039 0.000 2.850 159 F HA 0.311 4.837 4.527 -0.000 0.000 0.329 159 F C 1.315 177.201 175.800 0.144 0.000 1.182 159 F CA -0.645 57.392 58.000 0.061 0.000 1.270 159 F CB 0.875 39.852 39.000 -0.039 0.000 0.979 159 F HN 0.009 nan 8.300 nan 0.000 0.506 160 G N -0.115 108.824 108.800 0.232 0.000 2.598 160 G HA2 0.110 4.070 3.960 -0.000 0.000 0.215 160 G HA3 0.110 4.070 3.960 -0.000 0.000 0.215 160 G C 0.519 175.615 174.900 0.327 0.000 1.131 160 G CA 0.842 46.086 45.100 0.240 0.000 0.785 160 G HN 0.381 nan 8.290 nan 0.000 0.539 161 S N -1.586 114.251 115.700 0.228 0.000 2.625 161 S HA 0.504 4.974 4.470 -0.000 0.000 0.271 161 S C 0.794 175.287 174.600 -0.177 0.000 1.161 161 S CA -0.823 57.335 58.200 -0.070 0.000 0.820 161 S CB 1.012 64.180 63.200 -0.054 0.000 1.137 161 S HN -0.196 nan 8.310 nan 0.000 0.470 162 I N 0.891 121.208 120.570 -0.421 0.000 2.179 162 I HA -0.013 4.157 4.170 -0.000 0.000 0.242 162 I C -0.780 175.283 176.117 -0.091 0.000 1.088 162 I CA 0.901 62.024 61.300 -0.295 0.000 1.357 162 I CB -2.927 34.840 38.000 -0.388 0.000 1.051 162 I HN 0.490 nan 8.210 nan 0.000 0.409 163 P HA -0.193 nan 4.420 nan 0.000 0.215 163 P C 1.847 179.197 177.300 0.083 0.000 1.157 163 P CA 1.594 64.717 63.100 0.039 0.000 0.874 163 P CB -0.100 31.615 31.700 0.024 0.000 0.790 164 Q N -0.982 118.849 119.800 0.052 0.000 2.084 164 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 164 Q C 2.201 178.252 176.000 0.086 0.000 0.978 164 Q CA 1.756 57.592 55.803 0.054 0.000 0.844 164 Q CB -0.662 28.082 28.738 0.011 0.000 0.898 164 Q HN 0.182 nan 8.270 nan 0.000 0.426 165 A N 0.123 123.025 122.820 0.137 0.000 2.066 165 A HA -0.093 4.226 4.320 -0.000 0.000 0.218 165 A C 1.931 179.713 177.584 0.330 0.000 1.157 165 A CA 0.785 52.986 52.037 0.273 0.000 0.670 165 A CB -0.314 18.910 19.000 0.373 0.000 0.804 165 A HN 0.290 nan 8.150 nan 0.000 0.453 166 M N -1.617 118.109 119.600 0.210 0.000 2.175 166 M HA -0.136 4.343 4.480 -0.000 0.000 0.264 166 M C 2.148 178.589 176.300 0.235 0.000 1.063 166 M CA 1.335 56.749 55.300 0.189 0.000 1.119 166 M CB -0.258 32.430 32.600 0.147 0.000 1.377 166 M HN 0.826 nan 8.290 nan 0.000 0.415 167 W N 0.065 121.420 121.300 0.091 0.000 2.335 167 W HA -0.304 4.356 4.660 0.000 0.000 0.311 167 W C 2.089 178.684 176.519 0.126 0.000 1.213 167 W CA 1.518 58.911 57.345 0.081 0.000 1.274 167 W CB -0.787 28.692 29.460 0.032 0.000 1.148 167 W HN 0.407 nan 8.180 nan 0.000 0.498 168 W N 1.850 123.099 121.300 -0.086 0.000 2.342 168 W HA -0.183 4.476 4.660 -0.000 0.000 0.297 168 W C 2.422 178.880 176.519 -0.101 0.000 1.213 168 W CA 3.359 60.624 57.345 -0.133 0.000 1.251 168 W CB -0.727 28.740 29.460 0.011 0.000 1.136 168 W HN -0.056 nan 8.180 nan 0.000 0.526 169 A N 0.163 122.956 122.820 -0.046 0.000 1.845 169 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 169 A C 2.020 179.389 177.584 -0.358 0.000 1.195 169 A CA 2.933 54.801 52.037 -0.282 0.000 0.616 169 A CB -1.334 17.668 19.000 0.002 0.000 0.832 169 A HN 0.230 nan 8.150 nan 0.000 0.443 170 V N -0.410 119.376 119.914 -0.212 0.000 2.407 170 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 170 V C 2.474 178.422 176.094 -0.243 0.000 1.055 170 V CA 1.825 64.047 62.300 -0.131 0.000 1.049 170 V CB -1.104 30.706 31.823 -0.022 0.000 0.662 170 V HN 0.325 nan 8.190 nan 0.000 0.455 171 V N 0.377 120.017 119.914 -0.457 0.000 2.295 171 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 171 V C 2.583 178.441 176.094 -0.395 0.000 1.049 171 V CA 2.763 64.784 62.300 -0.464 0.000 1.024 171 V CB -0.856 30.618 31.823 -0.582 0.000 0.648 171 V HN 0.629 nan 8.190 nan 0.000 0.447 172 T N -0.129 114.090 114.554 -0.560 0.000 2.894 172 T HA -0.052 4.298 4.350 -0.000 0.000 0.258 172 T C 1.824 176.321 174.700 -0.339 0.000 1.043 172 T CA 1.179 62.951 62.100 -0.547 0.000 1.141 172 T CB -0.202 68.048 68.868 -1.030 0.000 0.873 172 T HN 0.240 nan 8.240 nan 0.000 0.449 173 L N 2.310 123.341 121.223 -0.319 0.000 2.027 173 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 173 L C 2.455 179.378 176.870 0.089 0.000 1.074 173 L CA 1.954 56.703 54.840 -0.151 0.000 0.745 173 L CB -0.881 41.012 42.059 -0.278 0.000 0.898 173 L HN 0.315 nan 8.230 nan 0.000 0.433 174 S N -1.448 114.335 115.700 0.138 0.000 2.595 174 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 174 S C 1.070 175.825 174.600 0.258 0.000 0.974 174 S CA 0.761 59.098 58.200 0.228 0.000 0.942 174 S CB -1.487 61.764 63.200 0.086 0.000 0.766 174 S HN 0.762 nan 8.310 nan 0.000 0.536 175 T N -2.954 111.644 114.554 0.074 0.000 4.146 175 T HA -0.252 4.098 4.350 -0.000 0.000 0.336 175 T C 0.699 175.341 174.700 -0.096 0.000 0.762 175 T CA 1.500 63.575 62.100 -0.042 0.000 1.914 175 T CB -2.915 65.891 68.868 -0.103 0.000 1.897 175 T HN 0.476 nan 8.240 nan 0.000 0.862 176 T N 0.856 115.323 114.554 -0.145 0.000 2.735 176 T HA 0.409 4.759 4.350 -0.000 0.000 0.256 176 T C 1.666 176.175 174.700 -0.317 0.000 1.042 176 T CA 1.083 63.030 62.100 -0.255 0.000 1.147 176 T CB -0.913 67.749 68.868 -0.344 0.000 0.865 176 T HN 2.143 nan 8.240 nan 0.000 0.421 177 G N 0.926 109.544 108.800 -0.304 0.000 2.460 177 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.259 177 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.259 177 G C 0.242 175.043 174.900 -0.165 0.000 0.959 177 G CA 0.144 45.126 45.100 -0.197 0.000 1.330 177 G HN 0.446 nan 8.290 nan 0.000 0.451 178 Y N 0.261 120.536 120.300 -0.042 0.000 2.133 178 Y HA 0.205 4.755 4.550 -0.000 0.000 0.287 178 Y C 2.715 178.649 175.900 0.057 0.000 1.134 178 Y CA 2.144 60.261 58.100 0.028 0.000 1.133 178 Y CB 0.035 38.548 38.460 0.088 0.000 0.987 178 Y HN 1.489 nan 8.280 nan 0.000 0.502 179 G N -0.783 108.162 108.800 0.241 0.000 2.192 179 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.193 179 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.193 179 G C 0.726 175.746 174.900 0.200 0.000 0.999 179 G CA 0.409 45.622 45.100 0.188 0.000 0.659 179 G HN 0.441 nan 8.290 nan 0.000 0.503 180 D N 0.962 121.506 120.400 0.239 0.000 2.277 180 D HA 0.051 4.690 4.640 -0.000 0.000 0.208 180 D C 1.180 177.600 176.300 0.200 0.000 0.962 180 D CA 1.536 55.656 54.000 0.201 0.000 0.865 180 D CB -0.409 40.511 40.800 0.201 0.000 0.939 180 D HN 0.810 nan 8.370 nan 0.000 0.510 181 T N -1.005 113.706 114.554 0.261 0.000 2.847 181 T HA 0.677 5.027 4.350 -0.000 0.000 0.291 181 T C -0.263 174.677 174.700 0.401 0.000 0.998 181 T CA -0.836 61.410 62.100 0.243 0.000 0.967 181 T CB 1.288 70.251 68.868 0.158 0.000 0.954 181 T HN 0.041 nan 8.240 nan 0.000 0.441 182 I N 4.007 124.781 120.570 0.341 0.000 2.534 182 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 182 I C -2.603 173.626 176.117 0.188 0.000 1.077 182 I CA -2.825 58.657 61.300 0.303 0.000 1.051 182 I CB 2.984 41.108 38.000 0.207 0.000 1.234 182 I HN 0.387 nan 8.210 nan 0.000 0.425 183 P HA 0.122 nan 4.420 nan 0.000 0.267 183 P C -0.315 176.899 177.300 -0.143 0.000 1.205 183 P CA 0.006 62.914 63.100 -0.320 0.000 0.765 183 P CB 0.633 32.081 31.700 -0.420 0.000 0.828 184 Q N 0.436 120.141 119.800 -0.159 0.000 2.373 184 Q HA 0.084 4.424 4.340 -0.000 0.000 0.210 184 Q C 0.201 176.163 176.000 -0.063 0.000 0.913 184 Q CA 0.393 56.155 55.803 -0.069 0.000 0.911 184 Q CB 0.219 28.931 28.738 -0.042 0.000 1.040 184 Q HN 0.466 nan 8.270 nan 0.000 0.521 185 S N 0.689 116.322 115.700 -0.112 0.000 2.580 185 S HA 0.035 4.505 4.470 -0.000 0.000 0.274 185 S C 0.452 175.048 174.600 -0.007 0.000 1.329 185 S CA -0.562 57.606 58.200 -0.054 0.000 1.036 185 S CB 0.560 63.699 63.200 -0.102 0.000 0.919 185 S HN 0.260 nan 8.310 nan 0.000 0.515 186 F N 2.548 122.457 119.950 -0.069 0.000 2.095 186 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 186 F C 2.269 178.036 175.800 -0.055 0.000 1.104 186 F CA 1.916 59.887 58.000 -0.049 0.000 1.232 186 F CB -0.671 38.306 39.000 -0.038 0.000 0.987 186 F HN 0.672 nan 8.300 nan 0.000 0.475 187 A N 0.160 123.026 122.820 0.077 0.000 1.972 187 A HA -0.048 4.271 4.320 -0.000 0.000 0.219 187 A C 2.437 179.933 177.584 -0.148 0.000 1.169 187 A CA 1.646 53.662 52.037 -0.034 0.000 0.635 187 A CB -1.783 17.231 19.000 0.022 0.000 0.810 187 A HN 0.544 nan 8.150 nan 0.000 0.446 188 G N -0.693 108.000 108.800 -0.179 0.000 2.394 188 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 188 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 188 G C 1.754 176.533 174.900 -0.202 0.000 1.165 188 G CA 0.690 45.636 45.100 -0.257 0.000 0.784 188 G HN 0.547 nan 8.290 nan 0.000 0.535 189 R N -0.217 120.170 120.500 -0.188 0.000 2.148 189 R HA 0.057 4.397 4.340 -0.000 0.000 0.223 189 R C 2.534 178.730 176.300 -0.172 0.000 1.088 189 R CA 0.659 56.676 56.100 -0.138 0.000 0.985 189 R CB -0.244 29.977 30.300 -0.131 0.000 0.880 189 R HN 0.295 nan 8.270 nan 0.000 0.451 190 V N 1.274 121.005 119.914 -0.306 0.000 2.453 190 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 190 V C 2.108 178.132 176.094 -0.116 0.000 1.048 190 V CA 1.240 63.372 62.300 -0.279 0.000 1.049 190 V CB -0.338 31.233 31.823 -0.420 0.000 0.672 190 V HN 0.224 nan 8.190 nan 0.000 0.457 191 L N 1.124 122.300 121.223 -0.079 0.000 2.027 191 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 191 L C 2.509 179.452 176.870 0.121 0.000 1.074 191 L CA 2.380 57.230 54.840 0.016 0.000 0.745 191 L CB -0.984 41.080 42.059 0.008 0.000 0.898 191 L HN 0.196 nan 8.230 nan 0.000 0.433 192 A N -0.191 122.739 122.820 0.184 0.000 1.903 192 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 192 A C 2.354 180.021 177.584 0.139 0.000 1.191 192 A CA 2.002 54.250 52.037 0.352 0.000 0.638 192 A CB -1.807 17.424 19.000 0.385 0.000 0.823 192 A HN 0.577 nan 8.150 nan 0.000 0.451 193 G N -1.030 107.801 108.800 0.052 0.000 2.432 193 G HA2 0.038 3.998 3.960 -0.000 0.000 0.219 193 G HA3 0.038 3.998 3.960 -0.000 0.000 0.219 193 G C 1.623 176.524 174.900 0.002 0.000 1.135 193 G CA 1.369 46.473 45.100 0.006 0.000 0.767 193 G HN 0.878 nan 8.290 nan 0.000 0.550 194 A N -0.009 122.818 122.820 0.011 0.000 2.016 194 A HA 0.246 4.566 4.320 -0.000 0.000 0.217 194 A C 2.505 180.096 177.584 0.012 0.000 1.162 194 A CA 1.374 53.417 52.037 0.010 0.000 0.662 194 A CB -0.214 18.793 19.000 0.012 0.000 0.812 194 A HN 0.225 nan 8.150 nan 0.000 0.450 195 V N -0.035 119.890 119.914 0.019 0.000 2.379 195 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 195 V C 2.566 178.626 176.094 -0.056 0.000 1.044 195 V CA 2.099 64.382 62.300 -0.030 0.000 1.036 195 V CB -0.802 30.972 31.823 -0.082 0.000 0.664 195 V HN 0.562 nan 8.190 nan 0.000 0.453 196 M N -1.043 118.527 119.600 -0.049 0.000 2.117 196 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 196 M C 2.313 178.597 176.300 -0.026 0.000 1.065 196 M CA 2.029 57.298 55.300 -0.052 0.000 1.114 196 M CB -0.441 32.129 32.600 -0.050 0.000 1.361 196 M HN 0.264 nan 8.290 nan 0.000 0.408 197 M N -0.010 119.582 119.600 -0.014 0.000 2.086 197 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 197 M C 2.392 178.705 176.300 0.021 0.000 1.067 197 M CA 2.052 57.350 55.300 -0.003 0.000 1.116 197 M CB -0.565 32.034 32.600 -0.001 0.000 1.348 197 M HN 0.367 nan 8.290 nan 0.000 0.407 198 S N -0.125 115.588 115.700 0.023 0.000 2.474 198 S HA -0.021 4.449 4.470 -0.000 0.000 0.235 198 S C 1.887 176.536 174.600 0.082 0.000 0.997 198 S CA 0.860 59.086 58.200 0.042 0.000 0.949 198 S CB -1.037 62.176 63.200 0.022 0.000 0.766 198 S HN 0.553 nan 8.310 nan 0.000 0.517 199 G N 2.398 111.247 108.800 0.082 0.000 2.404 199 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.215 199 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.215 199 G C 1.346 176.433 174.900 0.311 0.000 1.174 199 G CA 0.811 46.025 45.100 0.190 0.000 0.780 199 G HN 0.572 nan 8.290 nan 0.000 0.537 200 I N 1.499 122.154 120.570 0.142 0.000 2.264 200 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 200 I C 3.017 179.245 176.117 0.185 0.000 1.111 200 I CA 0.961 62.318 61.300 0.094 0.000 1.382 200 I CB -0.418 37.573 38.000 -0.016 0.000 1.060 200 I HN 0.244 nan 8.210 nan 0.000 0.418 201 G N 1.273 110.167 108.800 0.155 0.000 2.418 201 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 201 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 201 G C 1.684 176.705 174.900 0.201 0.000 1.158 201 G CA 0.622 45.808 45.100 0.144 0.000 0.771 201 G HN 0.336 nan 8.290 nan 0.000 0.545 202 I N -0.483 120.245 120.570 0.263 0.000 2.252 202 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 202 I C 2.433 178.782 176.117 0.386 0.000 1.102 202 I CA 0.603 62.098 61.300 0.324 0.000 1.385 202 I CB -0.278 37.968 38.000 0.409 0.000 1.064 202 I HN 0.063 nan 8.210 nan 0.000 0.414 203 F N 1.169 121.246 119.950 0.212 0.000 2.091 203 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 203 F C 2.536 178.439 175.800 0.173 0.000 1.103 203 F CA 1.952 60.043 58.000 0.153 0.000 1.228 203 F CB -0.886 38.152 39.000 0.064 0.000 0.984 203 F HN 0.059 nan 8.300 nan 0.000 0.477 204 G N -0.970 108.027 108.800 0.327 0.000 2.484 204 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 204 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 204 G C 1.635 176.638 174.900 0.172 0.000 1.130 204 G CA 0.335 45.560 45.100 0.210 0.000 0.784 204 G HN 0.346 nan 8.290 nan 0.000 0.543 205 L N -1.240 120.090 121.223 0.178 0.000 2.131 205 L HA 0.115 4.454 4.340 -0.000 0.000 0.206 205 L C 2.592 179.492 176.870 0.049 0.000 1.087 205 L CA 0.695 55.586 54.840 0.085 0.000 0.767 205 L CB -0.098 41.991 42.059 0.049 0.000 0.917 205 L HN 0.343 nan 8.230 nan 0.000 0.441 206 W N -0.596 120.707 121.300 0.005 0.000 2.355 206 W HA -0.187 4.473 4.660 -0.000 0.000 0.309 206 W C 2.638 179.168 176.519 0.018 0.000 1.206 206 W CA 1.513 58.846 57.345 -0.020 0.000 1.284 206 W CB -0.552 28.856 29.460 -0.087 0.000 1.145 206 W HN 0.150 nan 8.180 nan 0.000 0.502 207 A N 0.332 123.322 122.820 0.283 0.000 1.902 207 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 207 A C 2.232 179.905 177.584 0.148 0.000 1.181 207 A CA 2.051 54.209 52.037 0.202 0.000 0.623 207 A CB -1.527 17.579 19.000 0.176 0.000 0.818 207 A HN 0.325 nan 8.150 nan 0.000 0.443 208 G N 0.057 108.924 108.800 0.112 0.000 2.421 208 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 208 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 208 G C 1.427 176.358 174.900 0.052 0.000 1.171 208 G CA 1.103 46.243 45.100 0.067 0.000 0.775 208 G HN 0.351 nan 8.290 nan 0.000 0.543 209 I N 0.808 121.394 120.570 0.026 0.000 2.142 209 I HA -0.095 4.075 4.170 -0.000 0.000 0.240 209 I C 2.897 179.032 176.117 0.031 0.000 1.078 209 I CA 1.008 62.301 61.300 -0.011 0.000 1.343 209 I CB -1.158 36.781 38.000 -0.103 0.000 1.046 209 I HN 0.143 nan 8.210 nan 0.000 0.405 210 L N 0.590 121.869 121.223 0.092 0.000 2.083 210 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 210 L C 2.753 179.779 176.870 0.261 0.000 1.083 210 L CA 1.305 56.234 54.840 0.148 0.000 0.752 210 L CB -0.652 41.571 42.059 0.272 0.000 0.899 210 L HN 0.189 nan 8.230 nan 0.000 0.433 211 A N -0.584 122.380 122.820 0.239 0.000 1.972 211 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 211 A C 2.333 180.050 177.584 0.222 0.000 1.169 211 A CA 2.176 54.359 52.037 0.243 0.000 0.635 211 A CB -0.785 18.303 19.000 0.147 0.000 0.810 211 A HN 0.405 nan 8.150 nan 0.000 0.446 212 T N -0.530 114.113 114.554 0.149 0.000 2.951 212 T HA 0.051 4.400 4.350 -0.000 0.000 0.268 212 T C 1.906 176.707 174.700 0.169 0.000 1.073 212 T CA 1.057 63.254 62.100 0.161 0.000 1.134 212 T CB -0.335 68.582 68.868 0.080 0.000 0.884 212 T HN 0.539 nan 8.240 nan 0.000 0.479 213 G N 0.584 109.421 108.800 0.062 0.000 2.394 213 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.215 213 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.215 213 G C 1.146 175.979 174.900 -0.112 0.000 1.165 213 G CA 0.179 45.229 45.100 -0.083 0.000 0.784 213 G HN 0.424 nan 8.290 nan 0.000 0.535 214 F N -0.509 119.486 119.950 0.076 0.000 2.325 214 F HA 0.106 4.633 4.527 -0.000 0.000 0.299 214 F C 2.242 178.093 175.800 0.084 0.000 1.090 214 F CA 0.389 58.429 58.000 0.068 0.000 1.392 214 F CB -0.472 38.577 39.000 0.081 0.000 1.053 214 F HN 0.278 nan 8.300 nan 0.000 0.521 215 Y N 0.966 121.371 120.300 0.174 0.000 2.163 215 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 215 Y C 2.181 178.117 175.900 0.060 0.000 1.136 215 Y CA 1.704 59.864 58.100 0.100 0.000 1.147 215 Y CB -0.547 37.956 38.460 0.072 0.000 0.987 215 Y HN 0.036 nan 8.280 nan 0.000 0.509 216 Q N -0.195 119.500 119.800 -0.176 0.000 2.436 216 Q HA -0.156 4.184 4.340 -0.000 0.000 0.209 216 Q C 1.770 177.658 176.000 -0.187 0.000 0.965 216 Q CA 1.097 56.731 55.803 -0.281 0.000 0.910 216 Q CB 0.085 28.771 28.738 -0.086 0.000 0.980 216 Q HN 0.522 nan 8.270 nan 0.000 0.491 217 E N -0.023 120.115 120.200 -0.105 0.000 2.051 217 E HA -0.103 4.246 4.350 -0.000 0.000 0.189 217 E C 1.709 178.274 176.600 -0.058 0.000 0.979 217 E CA 0.883 57.249 56.400 -0.056 0.000 0.803 217 E CB 0.053 29.764 29.700 0.018 0.000 0.761 217 E HN 0.074 nan 8.360 nan 0.000 0.451 218 V N 1.049 120.927 119.914 -0.061 0.000 2.453 218 V HA -0.131 3.988 4.120 -0.000 0.000 0.247 218 V C 2.591 178.601 176.094 -0.140 0.000 1.048 218 V CA 1.892 64.155 62.300 -0.062 0.000 1.049 218 V CB -0.560 31.257 31.823 -0.010 0.000 0.672 218 V HN 0.268 nan 8.190 nan 0.000 0.457 219 R N 0.121 120.439 120.500 -0.303 0.000 2.120 219 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 219 R C 2.501 178.695 176.300 -0.177 0.000 1.123 219 R CA 1.485 57.388 56.100 -0.329 0.000 0.975 219 R CB -0.207 29.715 30.300 -0.630 0.000 0.866 219 R HN 0.413 nan 8.270 nan 0.000 0.446 220 R N -0.503 119.909 120.500 -0.146 0.000 2.092 220 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 220 R C 2.006 178.270 176.300 -0.060 0.000 1.119 220 R CA 1.559 57.606 56.100 -0.088 0.000 0.970 220 R CB -0.330 29.924 30.300 -0.076 0.000 0.864 220 R HN 0.332 nan 8.270 nan 0.000 0.440 221 G N -0.585 108.182 108.800 -0.055 0.000 2.464 221 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 221 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 221 G C 1.202 176.085 174.900 -0.029 0.000 1.138 221 G CA 0.958 46.039 45.100 -0.032 0.000 0.793 221 G HN 0.566 nan 8.290 nan 0.000 0.539 222 D N -0.290 120.085 120.400 -0.042 0.000 2.162 222 D HA 0.202 4.842 4.640 -0.000 0.000 0.203 222 D C 2.205 178.489 176.300 -0.026 0.000 0.967 222 D CA 1.279 55.261 54.000 -0.030 0.000 0.840 222 D CB -0.692 40.087 40.800 -0.034 0.000 0.972 222 D HN 0.485 nan 8.370 nan 0.000 0.482 223 F N 0.316 120.243 119.950 -0.038 0.000 2.664 223 F HA 0.533 5.060 4.527 -0.000 0.000 0.296 223 F C 2.788 178.574 175.800 -0.023 0.000 1.125 223 F CA 1.210 59.193 58.000 -0.028 0.000 1.444 223 F CB -0.661 38.318 39.000 -0.035 0.000 1.114 223 F HN 0.460 nan 8.300 nan 0.000 0.576 224 V N 0.412 120.311 119.914 -0.025 0.000 2.446 224 V HA 0.102 4.221 4.120 -0.000 0.000 0.244 224 V C 2.224 178.311 176.094 -0.012 0.000 1.039 224 V CA 2.560 64.849 62.300 -0.019 0.000 1.045 224 V CB -1.473 nan 31.823 nan 0.000 0.681 224 V HN 0.532 nan 8.190 nan 0.000 0.459 225 R N 0.443 120.936 120.500 -0.011 0.000 2.210 225 R HA 0.061 4.401 4.340 -0.000 0.000 0.203 225 R C 1.988 178.285 176.300 -0.005 0.000 1.010 225 R CA 1.884 57.980 56.100 -0.006 0.000 1.008 225 R CB -2.200 28.097 30.300 -0.005 0.000 0.923 225 R HN 0.933 nan 8.270 nan 0.000 0.469 226 N N -0.910 117.786 118.700 -0.007 0.000 2.216 226 N HA -0.083 4.656 4.740 -0.000 0.000 0.183 226 N C 2.393 177.901 175.510 -0.004 0.000 1.017 226 N CA 1.822 54.869 53.050 -0.004 0.000 0.861 226 N CB -1.020 nan 38.487 nan 0.000 0.986 226 N HN 0.903 nan 8.380 nan 0.000 0.428 227 W N 0.036 121.332 121.300 -0.006 0.000 2.518 227 W HA 0.309 4.969 4.660 -0.000 0.000 0.273 227 W C 2.801 179.318 176.519 -0.004 0.000 1.247 227 W CA 1.930 59.272 57.345 -0.005 0.000 1.288 227 W CB -0.963 28.493 29.460 -0.007 0.000 1.107 227 W HN 0.835 nan 8.180 nan 0.000 0.586 228 Q N 0.253 120.051 119.800 -0.004 0.000 2.230 228 Q HA 0.210 4.550 4.340 -0.000 0.000 0.202 228 Q C 2.467 178.466 176.000 -0.002 0.000 0.963 228 Q CA 2.981 58.782 55.803 -0.003 0.000 0.866 228 Q CB -1.333 27.404 28.738 -0.003 0.000 0.931 228 Q HN 1.301 nan 8.270 nan 0.000 0.452 229 L N -0.586 120.637 121.223 -0.001 0.000 2.156 229 L HA 0.507 4.847 4.340 -0.000 0.000 0.208 229 L C 2.296 179.166 176.870 0.000 0.000 1.095 229 L CA 2.120 56.960 54.840 -0.000 0.000 0.770 229 L CB -1.917 40.143 42.059 0.001 0.000 0.914 229 L HN 1.822 nan 8.230 nan 0.000 0.439 230 V N 0.000 119.914 119.914 -0.000 0.000 2.409 230 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 230 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 230 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556