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 2wdp_1_D DATA FIRST_RESID 31 DATA SEQUENCE FDPAEKYKMD HRRRGIALIF NHERFFWHLT LPERRGTCAD RDNLTRRFSD DATA SEQUENCE LGFEVKCFND LKAEELLLKI HEVSTVSHAD ADCFVCVFLS HGEGNHIYAY DATA SEQUENCE DAKIEIQTLT GLFKGDKCHS LVGKPKIFII QACRGXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXTL PAGADFLMCY SVAEGYYSHR ETVNGSWYIQ DATA SEQUENCE DLCEMLGKYG SSLEFTELLT LVNRKVSQRR VDFCKDPSAI GKKQVPCFAS DATA SEQUENCE MLTKKLHFFP KSN 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 31 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.798 175.800 -0.004 0.000 0.967 31 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 31 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 32 D N 7.871 127.920 120.400 -0.586 0.000 2.469 32 D HA 0.508 5.158 4.640 0.016 0.000 0.251 32 D C -2.126 173.946 176.300 -0.380 0.000 1.173 32 D CA -2.312 51.494 54.000 -0.324 0.000 0.882 32 D CB 2.262 42.937 40.800 -0.208 0.000 1.129 32 D HN 0.183 nan 8.370 nan 0.000 0.549 33 P HA -0.032 nan 4.420 nan 0.000 0.221 33 P C 0.621 177.883 177.300 -0.062 0.000 1.145 33 P CA 0.793 63.862 63.100 -0.050 0.000 0.795 33 P CB 0.314 32.045 31.700 0.052 0.000 0.775 34 A N -0.897 121.881 122.820 -0.071 0.000 2.345 34 A HA 0.071 4.401 4.320 0.016 0.000 0.225 34 A C 0.854 178.401 177.584 -0.063 0.000 1.243 34 A CA -0.285 51.729 52.037 -0.038 0.000 0.875 34 A CB -0.888 18.103 19.000 -0.015 0.000 0.929 34 A HN 0.156 nan 8.150 nan 0.000 0.502 35 E N 1.761 121.881 120.200 -0.134 0.000 2.452 35 E HA 0.159 4.518 4.350 0.016 0.000 0.261 35 E C -0.104 176.424 176.600 -0.120 0.000 0.987 35 E CA 0.186 56.497 56.400 -0.149 0.000 0.926 35 E CB 0.336 29.896 29.700 -0.235 0.000 0.934 35 E HN 0.548 nan 8.360 nan 0.000 0.452 36 K N 2.975 123.321 120.400 -0.089 0.000 2.395 36 K HA 0.252 4.582 4.320 0.016 0.000 0.247 36 K C -1.160 175.390 176.600 -0.082 0.000 0.973 36 K CA -0.939 55.320 56.287 -0.045 0.000 0.828 36 K CB 0.712 33.264 32.500 0.088 0.000 1.272 36 K HN 0.288 nan 8.250 nan 0.000 0.439 37 Y N 1.675 121.981 120.300 0.009 0.000 2.702 37 Y HA -0.008 4.548 4.550 0.011 0.000 0.336 37 Y C 0.397 176.317 175.900 0.034 0.000 1.235 37 Y CA 0.360 58.468 58.100 0.013 0.000 1.492 37 Y CB 0.551 39.002 38.460 -0.015 0.000 1.308 37 Y HN 0.334 nan 8.280 nan 0.000 0.589 38 K N 4.172 124.702 120.400 0.216 0.000 2.349 38 K HA 0.187 4.517 4.320 0.016 0.000 0.288 38 K C -0.227 176.502 176.600 0.214 0.000 1.058 38 K CA 0.039 56.419 56.287 0.156 0.000 0.953 38 K CB 0.377 32.938 32.500 0.103 0.000 0.997 38 K HN 0.547 nan 8.250 nan 0.000 0.477 39 M N 3.384 123.083 119.600 0.164 0.000 2.963 39 M HA 0.050 4.539 4.480 0.016 0.000 0.350 39 M C -0.427 175.963 176.300 0.150 0.000 1.253 39 M CA -0.240 55.170 55.300 0.183 0.000 0.856 39 M CB 0.098 32.776 32.600 0.131 0.000 1.356 39 M HN 0.501 nan 8.290 nan 0.000 0.510 40 D N -1.516 118.938 120.400 0.089 0.000 2.696 40 D HA 0.168 4.818 4.640 0.016 0.000 0.269 40 D C 0.075 176.327 176.300 -0.080 0.000 1.319 40 D CA -0.196 53.805 54.000 0.001 0.000 0.826 40 D CB -0.276 40.502 40.800 -0.038 0.000 1.086 40 D HN 0.204 nan 8.370 nan 0.000 0.481 41 H N -0.018 119.063 119.070 0.020 0.000 2.581 41 H HA 0.331 4.896 4.556 0.016 0.000 0.369 41 H C 1.563 176.893 175.328 0.003 0.000 1.351 41 H CA -0.305 55.752 56.048 0.014 0.000 1.434 41 H CB 1.229 31.002 29.762 0.018 0.000 1.558 41 H HN -0.130 nan 8.280 nan 0.000 0.608 42 R N -0.016 120.563 120.500 0.132 0.000 2.091 42 R HA -0.030 4.320 4.340 0.016 0.000 0.238 42 R C -0.163 176.165 176.300 0.046 0.000 1.136 42 R CA 1.425 57.563 56.100 0.064 0.000 0.959 42 R CB 0.262 30.594 30.300 0.053 0.000 0.856 42 R HN 0.508 nan 8.270 nan 0.000 0.437 43 R N -0.994 119.537 120.500 0.051 0.000 2.803 43 R HA 0.196 4.546 4.340 0.016 0.000 0.276 43 R C 0.336 176.604 176.300 -0.052 0.000 0.978 43 R CA -0.831 55.265 56.100 -0.008 0.000 0.939 43 R CB 1.385 31.678 30.300 -0.012 0.000 1.179 43 R HN -0.063 nan 8.270 nan 0.000 0.472 44 R N 0.953 121.361 120.500 -0.154 0.000 2.081 44 R HA 0.002 4.352 4.340 0.016 0.000 0.235 44 R C 0.456 176.563 176.300 -0.322 0.000 1.131 44 R CA 1.972 57.871 56.100 -0.336 0.000 0.960 44 R CB -0.238 29.652 30.300 -0.683 0.000 0.856 44 R HN 0.932 nan 8.270 nan 0.000 0.436 45 G N -1.715 106.971 108.800 -0.191 0.000 2.343 45 G HA2 -0.022 3.948 3.960 0.016 0.000 0.465 45 G HA3 -0.022 3.948 3.960 0.016 0.000 0.465 45 G C -1.088 173.879 174.900 0.112 0.000 1.282 45 G CA -0.463 44.637 45.100 -0.001 0.000 0.996 45 G HN 0.134 nan 8.290 nan 0.000 0.521 46 I N 1.123 121.817 120.570 0.207 0.000 2.440 46 I HA 0.561 4.741 4.170 0.016 0.000 0.294 46 I C 0.889 176.973 176.117 -0.056 0.000 0.995 46 I CA -0.247 61.143 61.300 0.150 0.000 1.306 46 I CB 1.753 39.900 38.000 0.244 0.000 1.407 46 I HN 0.927 nan 8.210 nan 0.000 0.501 47 A N 7.594 130.292 122.820 -0.204 0.000 2.277 47 A HA 0.508 4.838 4.320 0.016 0.000 0.318 47 A C -0.734 176.571 177.584 -0.466 0.000 1.339 47 A CA -0.449 51.194 52.037 -0.657 0.000 0.875 47 A CB 0.487 18.949 19.000 -0.896 0.000 1.158 47 A HN 0.726 nan 8.150 nan 0.000 0.514 48 L N 4.187 125.099 121.223 -0.519 0.000 2.260 48 L HA 0.546 4.896 4.340 0.016 0.000 0.289 48 L C -0.940 175.725 176.870 -0.342 0.000 1.057 48 L CA -0.486 54.187 54.840 -0.278 0.000 0.811 48 L CB 0.424 42.434 42.059 -0.083 0.000 1.184 48 L HN 0.621 nan 8.230 nan 0.000 0.429 49 I N 5.965 126.345 120.570 -0.317 0.000 2.330 49 I HA 0.193 4.373 4.170 0.016 0.000 0.286 49 I C -0.788 175.119 176.117 -0.350 0.000 1.025 49 I CA -0.278 60.855 61.300 -0.278 0.000 1.197 49 I CB 1.017 38.886 38.000 -0.217 0.000 1.358 49 I HN 0.491 nan 8.210 nan 0.000 0.467 50 F N 7.001 126.692 119.950 -0.432 0.000 2.388 50 F HA 0.420 4.958 4.527 0.019 0.000 0.358 50 F C -0.152 175.398 175.800 -0.418 0.000 1.122 50 F CA -0.465 57.229 58.000 -0.509 0.000 1.056 50 F CB 0.721 39.526 39.000 -0.325 0.000 1.155 50 F HN 0.363 nan 8.300 nan 0.000 0.461 51 N N 3.774 121.991 118.700 -0.804 0.000 2.439 51 N HA 0.090 4.840 4.740 0.016 0.000 0.249 51 N C -1.265 173.846 175.510 -0.665 0.000 1.003 51 N CA -0.543 52.157 53.050 -0.582 0.000 0.942 51 N CB 0.267 38.536 38.487 -0.363 0.000 1.115 51 N HN 0.511 nan 8.380 nan 0.000 0.505 52 H N 2.405 121.122 119.070 -0.589 0.000 3.015 52 H HA 0.147 4.714 4.556 0.018 0.000 0.268 52 H C 0.127 175.454 175.328 -0.002 0.000 1.113 52 H CA 0.401 56.269 56.048 -0.300 0.000 1.479 52 H CB 0.455 30.022 29.762 -0.325 0.000 1.493 52 H HN 0.584 nan 8.280 nan 0.000 0.486 53 E N 4.120 124.271 120.200 -0.083 0.000 2.441 53 E HA 0.017 4.377 4.350 0.016 0.000 0.212 53 E C 0.414 177.009 176.600 -0.008 0.000 0.840 53 E CA -0.096 56.296 56.400 -0.013 0.000 1.143 53 E CB 0.454 30.139 29.700 -0.026 0.000 1.153 53 E HN 0.706 nan 8.360 nan 0.000 0.539 54 R N 0.602 121.049 120.500 -0.089 0.000 2.643 54 R HA 0.118 4.468 4.340 0.016 0.000 0.270 54 R C -0.335 175.859 176.300 -0.177 0.000 1.061 54 R CA -0.003 55.931 56.100 -0.277 0.000 1.107 54 R CB 0.117 30.032 30.300 -0.642 0.000 0.999 54 R HN -0.145 nan 8.270 nan 0.000 0.460 55 F N -2.231 117.762 119.950 0.072 0.000 2.582 55 F HA -0.214 4.322 4.527 0.016 0.000 0.350 55 F C -0.152 175.279 175.800 -0.614 0.000 0.615 55 F CA 0.099 57.952 58.000 -0.246 0.000 1.488 55 F CB -2.466 36.520 39.000 -0.023 0.000 1.958 55 F HN 0.618 nan 8.300 nan 0.000 0.294 56 F N -0.129 119.622 119.950 -0.332 0.000 2.371 56 F HA 0.480 5.017 4.527 0.016 0.000 0.329 56 F C 1.044 176.672 175.800 -0.287 0.000 1.107 56 F CA -0.499 57.129 58.000 -0.620 0.000 1.137 56 F CB 0.690 39.254 39.000 -0.727 0.000 1.214 56 F HN 0.060 nan 8.300 nan 0.000 0.536 57 W N 0.656 121.443 121.300 -0.855 0.000 3.411 57 W HA 0.093 4.764 4.660 0.018 0.000 0.247 57 W C 0.425 176.549 176.519 -0.658 0.000 0.941 57 W CA -0.347 56.605 57.345 -0.656 0.000 2.293 57 W CB -0.316 28.697 29.460 -0.744 0.000 1.210 57 W HN 0.164 nan 8.180 nan 0.000 0.584 58 H N 2.512 121.365 119.070 -0.362 0.000 3.017 58 H HA 0.093 4.658 4.556 0.016 0.000 0.276 58 H C 0.044 175.364 175.328 -0.014 0.000 1.062 58 H CA 0.403 56.334 56.048 -0.195 0.000 1.486 58 H CB 0.914 30.572 29.762 -0.174 0.000 1.507 58 H HN -0.113 nan 8.280 nan 0.000 0.508 59 L N 4.841 126.174 121.223 0.184 0.000 3.100 59 L HA 0.064 4.414 4.340 0.016 0.000 0.259 59 L C 1.099 178.033 176.870 0.106 0.000 1.316 59 L CA -0.264 54.688 54.840 0.187 0.000 0.992 59 L CB -0.804 41.325 42.059 0.117 0.000 1.390 59 L HN 0.632 nan 8.230 nan 0.000 0.550 60 T N -2.836 111.784 114.554 0.109 0.000 2.663 60 T HA -0.005 4.355 4.350 0.016 0.000 0.325 60 T C 1.581 176.309 174.700 0.048 0.000 1.059 60 T CA -0.145 61.992 62.100 0.061 0.000 1.039 60 T CB 0.713 69.604 68.868 0.038 0.000 0.996 60 T HN 0.156 nan 8.240 nan 0.000 0.539 61 L N 2.514 123.756 121.223 0.032 0.000 1.963 61 L HA 0.032 4.382 4.340 0.016 0.000 0.220 61 L C -0.439 176.449 176.870 0.030 0.000 1.076 61 L CA 2.236 57.093 54.840 0.028 0.000 0.772 61 L CB -2.188 39.883 42.059 0.021 0.000 0.892 61 L HN 0.676 nan 8.230 nan 0.000 0.435 62 P HA -0.240 nan 4.420 nan 0.000 0.218 62 P C 1.486 178.811 177.300 0.042 0.000 1.165 62 P CA 1.863 64.981 63.100 0.029 0.000 0.922 62 P CB -0.062 31.649 31.700 0.019 0.000 0.794 63 E N -1.047 119.187 120.200 0.056 0.000 2.051 63 E HA -0.205 4.155 4.350 0.016 0.000 0.192 63 E C 2.355 179.014 176.600 0.097 0.000 0.991 63 E CA 0.943 57.396 56.400 0.089 0.000 0.799 63 E CB -0.334 29.409 29.700 0.072 0.000 0.748 63 E HN 0.137 nan 8.360 nan 0.000 0.449 64 R N 0.655 121.189 120.500 0.057 0.000 2.090 64 R HA -0.038 4.311 4.340 0.016 0.000 0.228 64 R C 2.237 178.561 176.300 0.041 0.000 1.110 64 R CA 1.076 57.208 56.100 0.053 0.000 0.973 64 R CB 0.126 30.445 30.300 0.032 0.000 0.869 64 R HN -0.001 nan 8.270 nan 0.000 0.440 65 R N -0.893 119.627 120.500 0.033 0.000 2.093 65 R HA 0.012 4.362 4.340 0.016 0.000 0.224 65 R C 2.278 178.590 176.300 0.020 0.000 1.101 65 R CA 1.068 57.182 56.100 0.024 0.000 0.979 65 R CB -0.311 30.003 30.300 0.024 0.000 0.877 65 R HN 0.333 nan 8.270 nan 0.000 0.441 66 G N 0.163 108.978 108.800 0.026 0.000 2.491 66 G HA2 -0.294 3.676 3.960 0.016 0.000 0.218 66 G HA3 -0.294 3.676 3.960 0.016 0.000 0.218 66 G C 1.338 176.233 174.900 -0.009 0.000 1.180 66 G CA 1.490 46.600 45.100 0.017 0.000 0.774 66 G HN 0.250 nan 8.290 nan 0.000 0.562 67 T N 0.320 114.861 114.554 -0.021 0.000 2.684 67 T HA -0.202 4.158 4.350 0.016 0.000 0.267 67 T C 2.479 177.146 174.700 -0.056 0.000 1.036 67 T CA 1.488 63.541 62.100 -0.078 0.000 1.148 67 T CB -0.552 68.270 68.868 -0.076 0.000 0.863 67 T HN 0.379 nan 8.240 nan 0.000 0.436 68 C N 1.548 120.832 119.300 -0.026 0.000 2.440 68 C HA 0.184 4.654 4.460 0.016 0.000 0.278 68 C C 3.207 178.184 174.990 -0.022 0.000 1.295 68 C CA 0.023 59.025 59.018 -0.026 0.000 1.738 68 C CB -1.505 26.227 27.740 -0.013 0.000 1.987 68 C HN 0.657 nan 8.230 nan 0.000 0.492 69 A N 1.201 124.014 122.820 -0.012 0.000 1.873 69 A HA -0.265 4.065 4.320 0.016 0.000 0.218 69 A C 1.820 179.396 177.584 -0.014 0.000 1.193 69 A CA 2.441 54.474 52.037 -0.007 0.000 0.629 69 A CB -0.720 18.284 19.000 0.007 0.000 0.826 69 A HN 0.533 nan 8.150 nan 0.000 0.447 70 D N -1.117 119.272 120.400 -0.019 0.000 2.097 70 D HA -0.149 4.500 4.640 0.016 0.000 0.195 70 D C 2.112 178.393 176.300 -0.031 0.000 0.989 70 D CA 1.470 55.457 54.000 -0.020 0.000 0.827 70 D CB -0.332 40.453 40.800 -0.024 0.000 0.966 70 D HN 0.548 nan 8.370 nan 0.000 0.456 71 R N 0.658 121.131 120.500 -0.045 0.000 2.073 71 R HA -0.144 4.206 4.340 0.016 0.000 0.234 71 R C 1.476 177.754 176.300 -0.037 0.000 1.134 71 R CA 1.699 57.767 56.100 -0.053 0.000 0.952 71 R CB 0.035 30.294 30.300 -0.069 0.000 0.850 71 R HN 0.007 nan 8.270 nan 0.000 0.433 72 D N 0.019 120.401 120.400 -0.030 0.000 2.117 72 D HA -0.155 4.495 4.640 0.016 0.000 0.198 72 D C 1.539 177.824 176.300 -0.025 0.000 0.982 72 D CA 0.938 54.923 54.000 -0.024 0.000 0.828 72 D CB -0.525 40.264 40.800 -0.019 0.000 0.967 72 D HN 0.227 nan 8.370 nan 0.000 0.464 73 N N 0.616 119.299 118.700 -0.029 0.000 2.043 73 N HA -0.106 4.643 4.740 0.016 0.000 0.193 73 N C 1.951 177.430 175.510 -0.052 0.000 1.037 73 N CA 0.784 53.809 53.050 -0.041 0.000 0.851 73 N CB -0.429 38.035 38.487 -0.039 0.000 1.027 73 N HN 0.152 nan 8.380 nan 0.000 0.422 74 L N -0.013 121.193 121.223 -0.028 0.000 2.083 74 L HA -0.139 4.211 4.340 0.016 0.000 0.209 74 L C 2.216 179.117 176.870 0.052 0.000 1.083 74 L CA 1.230 56.080 54.840 0.016 0.000 0.752 74 L CB -0.698 41.405 42.059 0.072 0.000 0.899 74 L HN 0.173 nan 8.230 nan 0.000 0.433 75 T N -0.961 113.602 114.554 0.015 0.000 2.788 75 T HA -0.225 4.135 4.350 0.016 0.000 0.268 75 T C 2.012 176.720 174.700 0.013 0.000 1.044 75 T CA 1.366 63.476 62.100 0.018 0.000 1.139 75 T CB -0.177 68.687 68.868 -0.007 0.000 0.867 75 T HN 0.305 nan 8.240 nan 0.000 0.454 76 R N 0.568 121.057 120.500 -0.019 0.000 2.062 76 R HA -0.021 4.329 4.340 0.016 0.000 0.229 76 R C 2.442 178.704 176.300 -0.063 0.000 1.128 76 R CA 0.844 56.925 56.100 -0.033 0.000 0.960 76 R CB 0.012 30.288 30.300 -0.041 0.000 0.855 76 R HN 0.127 nan 8.270 nan 0.000 0.432 77 R N 0.104 120.529 120.500 -0.125 0.000 2.073 77 R HA -0.108 4.241 4.340 0.016 0.000 0.234 77 R C 2.189 178.320 176.300 -0.281 0.000 1.134 77 R CA 1.364 57.318 56.100 -0.243 0.000 0.952 77 R CB -1.000 29.073 30.300 -0.377 0.000 0.850 77 R HN 0.258 nan 8.270 nan 0.000 0.433 78 F N 1.183 121.053 119.950 -0.134 0.000 2.186 78 F HA -0.081 4.456 4.527 0.016 0.000 0.299 78 F C 2.606 178.417 175.800 0.018 0.000 1.090 78 F CA 1.058 58.971 58.000 -0.146 0.000 1.307 78 F CB -0.503 38.269 39.000 -0.381 0.000 1.019 78 F HN -0.049 nan 8.300 nan 0.000 0.489 79 S N -0.213 115.565 115.700 0.129 0.000 2.368 79 S HA -0.196 4.284 4.470 0.016 0.000 0.225 79 S C 1.591 176.225 174.600 0.058 0.000 1.030 79 S CA 1.521 59.777 58.200 0.093 0.000 0.999 79 S CB -0.376 62.850 63.200 0.044 0.000 0.844 79 S HN 0.318 nan 8.310 nan 0.000 0.459 80 D N 1.202 121.612 120.400 0.017 0.000 2.263 80 D HA -0.020 4.630 4.640 0.016 0.000 0.208 80 D C 1.296 177.600 176.300 0.006 0.000 0.971 80 D CA 0.689 54.687 54.000 -0.003 0.000 0.867 80 D CB -0.185 40.595 40.800 -0.034 0.000 0.929 80 D HN 0.339 nan 8.370 nan 0.000 0.492 81 L N -1.079 120.160 121.223 0.027 0.000 2.611 81 L HA 0.228 4.578 4.340 0.016 0.000 0.229 81 L C 1.550 178.394 176.870 -0.043 0.000 1.137 81 L CA 0.309 55.160 54.840 0.018 0.000 0.901 81 L CB 0.175 42.234 42.059 -0.000 0.000 1.098 81 L HN 0.142 nan 8.230 nan 0.000 0.456 82 G N -0.728 108.062 108.800 -0.017 0.000 2.195 82 G HA2 -0.272 3.698 3.960 0.016 0.000 0.224 82 G HA3 -0.272 3.698 3.960 0.016 0.000 0.224 82 G C 0.216 175.029 174.900 -0.144 0.000 0.990 82 G CA -0.574 44.465 45.100 -0.102 0.000 0.639 82 G HN 0.146 nan 8.290 nan 0.000 0.514 83 F N 1.570 121.483 119.950 -0.063 0.000 2.496 83 F HA 0.446 4.982 4.527 0.015 0.000 0.344 83 F C 1.096 176.863 175.800 -0.057 0.000 1.155 83 F CA 0.341 58.291 58.000 -0.083 0.000 1.302 83 F CB 0.697 39.613 39.000 -0.139 0.000 1.159 83 F HN 0.160 nan 8.300 nan 0.000 0.595 84 E N 2.249 122.521 120.200 0.120 0.000 2.044 84 E HA 0.337 4.697 4.350 0.016 0.000 0.282 84 E C -1.395 175.240 176.600 0.058 0.000 1.031 84 E CA -0.489 55.953 56.400 0.069 0.000 0.824 84 E CB 0.676 30.404 29.700 0.045 0.000 1.076 84 E HN 0.393 nan 8.360 nan 0.000 0.395 85 V N 5.883 125.818 119.914 0.036 0.000 2.461 85 V HA 0.234 4.364 4.120 0.016 0.000 0.275 85 V C 0.076 176.169 176.094 -0.002 0.000 1.047 85 V CA -0.362 61.930 62.300 -0.014 0.000 0.955 85 V CB 1.049 32.863 31.823 -0.014 0.000 0.988 85 V HN 0.584 nan 8.190 nan 0.000 0.471 86 K N 3.657 124.049 120.400 -0.014 0.000 2.376 86 K HA 0.544 4.874 4.320 0.016 0.000 0.257 86 K C -1.141 175.451 176.600 -0.013 0.000 0.939 86 K CA -0.283 56.034 56.287 0.049 0.000 0.809 86 K CB 1.896 34.485 32.500 0.148 0.000 1.121 86 K HN 0.672 nan 8.250 nan 0.000 0.425 87 C N 3.634 122.936 119.300 0.002 0.000 2.411 87 C HA 0.812 5.282 4.460 0.016 0.000 0.330 87 C C -0.253 174.740 174.990 0.006 0.000 1.224 87 C CA -0.718 58.233 59.018 -0.112 0.000 1.770 87 C CB -0.650 27.039 27.740 -0.084 0.000 2.297 87 C HN 0.863 nan 8.230 nan 0.000 0.507 88 F N 1.115 121.031 119.950 -0.058 0.000 2.831 88 F HA 0.754 5.290 4.527 0.015 0.000 0.318 88 F C -0.873 174.765 175.800 -0.269 0.000 1.174 88 F CA -1.100 56.841 58.000 -0.099 0.000 0.918 88 F CB 0.773 39.760 39.000 -0.021 0.000 1.364 88 F HN 0.543 nan 8.300 nan 0.000 0.475 89 N N -1.641 117.089 118.700 0.051 0.000 3.102 89 N HA 0.445 5.194 4.740 0.016 0.000 0.299 89 N C -1.158 174.265 175.510 -0.145 0.000 1.482 89 N CA -0.391 52.492 53.050 -0.278 0.000 0.785 89 N CB 0.945 39.306 38.487 -0.209 0.000 1.680 89 N HN 0.663 nan 8.380 nan 0.000 0.594 90 D N -0.967 119.311 120.400 -0.204 0.000 2.462 90 D HA 0.164 4.813 4.640 0.016 0.000 0.221 90 D C 0.964 177.246 176.300 -0.030 0.000 1.173 90 D CA -0.204 53.788 54.000 -0.013 0.000 0.831 90 D CB -0.348 40.534 40.800 0.136 0.000 1.001 90 D HN 0.464 nan 8.370 nan 0.000 0.499 91 L N -0.520 120.672 121.223 -0.050 0.000 2.083 91 L HA -0.044 4.306 4.340 0.016 0.000 0.209 91 L C 1.361 178.215 176.870 -0.028 0.000 1.083 91 L CA 0.896 55.707 54.840 -0.048 0.000 0.752 91 L CB -0.132 41.910 42.059 -0.029 0.000 0.899 91 L HN -0.024 nan 8.230 nan 0.000 0.433 92 K N -0.527 119.868 120.400 -0.008 0.000 2.185 92 K HA 0.358 4.688 4.320 0.016 0.000 0.269 92 K C 0.803 177.410 176.600 0.012 0.000 0.987 92 K CA 0.071 56.361 56.287 0.005 0.000 0.865 92 K CB 1.869 34.373 32.500 0.006 0.000 1.090 92 K HN -0.034 nan 8.250 nan 0.000 0.450 93 A N 4.023 126.857 122.820 0.022 0.000 2.024 93 A HA -0.204 4.126 4.320 0.016 0.000 0.220 93 A C 1.603 179.211 177.584 0.040 0.000 1.164 93 A CA 1.890 53.951 52.037 0.041 0.000 0.643 93 A CB -0.488 18.547 19.000 0.057 0.000 0.806 93 A HN 0.956 nan 8.150 nan 0.000 0.451 94 E N -0.102 120.113 120.200 0.026 0.000 2.162 94 E HA -0.086 4.273 4.350 0.016 0.000 0.193 94 E C 1.578 178.182 176.600 0.005 0.000 0.953 94 E CA 0.637 57.050 56.400 0.021 0.000 0.849 94 E CB -0.544 29.168 29.700 0.020 0.000 0.810 94 E HN 0.794 nan 8.360 nan 0.000 0.470 95 E N 1.358 121.552 120.200 -0.010 0.000 2.476 95 E HA -0.003 4.357 4.350 0.016 0.000 0.191 95 E C 1.928 178.476 176.600 -0.087 0.000 1.064 95 E CA -0.059 56.317 56.400 -0.040 0.000 0.866 95 E CB 0.071 29.747 29.700 -0.039 0.000 0.952 95 E HN 0.248 nan 8.360 nan 0.000 0.492 96 L N 0.585 121.778 121.223 -0.051 0.000 2.005 96 L HA -0.070 4.280 4.340 0.016 0.000 0.207 96 L C 1.900 178.730 176.870 -0.067 0.000 1.072 96 L CA 1.501 56.304 54.840 -0.062 0.000 0.744 96 L CB -0.508 41.598 42.059 0.079 0.000 0.895 96 L HN 0.174 nan 8.230 nan 0.000 0.433 97 L N -0.875 120.349 121.223 0.002 0.000 2.042 97 L HA -0.205 4.145 4.340 0.016 0.000 0.210 97 L C 2.415 179.297 176.870 0.021 0.000 1.076 97 L CA 1.370 56.227 54.840 0.027 0.000 0.749 97 L CB -0.957 41.128 42.059 0.043 0.000 0.893 97 L HN 0.248 nan 8.230 nan 0.000 0.432 98 L N -0.391 120.823 121.223 -0.015 0.000 1.965 98 L HA -0.318 4.032 4.340 0.016 0.000 0.226 98 L C 2.556 179.379 176.870 -0.079 0.000 1.083 98 L CA 1.894 56.711 54.840 -0.039 0.000 0.790 98 L CB -0.950 41.070 42.059 -0.064 0.000 0.898 98 L HN 0.228 nan 8.230 nan 0.000 0.439 99 K N -0.555 119.724 120.400 -0.202 0.000 2.152 99 K HA -0.134 4.196 4.320 0.016 0.000 0.206 99 K C 2.182 178.677 176.600 -0.174 0.000 1.048 99 K CA 1.475 57.565 56.287 -0.329 0.000 0.933 99 K CB -0.627 31.297 32.500 -0.960 0.000 0.721 99 K HN 0.398 nan 8.250 nan 0.000 0.447 100 I N 0.330 120.843 120.570 -0.094 0.000 2.193 100 I HA -0.237 3.943 4.170 0.016 0.000 0.240 100 I C 2.430 178.620 176.117 0.123 0.000 1.084 100 I CA 1.166 62.511 61.300 0.075 0.000 1.365 100 I CB -0.297 37.753 38.000 0.084 0.000 1.064 100 I HN 0.195 nan 8.210 nan 0.000 0.410 101 H N 0.785 119.840 119.070 -0.025 0.000 2.555 101 H HA -0.030 4.535 4.556 0.017 0.000 0.269 101 H C 1.824 177.137 175.328 -0.025 0.000 0.988 101 H CA 0.951 56.980 56.048 -0.032 0.000 1.178 101 H CB 0.046 29.789 29.762 -0.033 0.000 1.373 101 H HN 0.348 nan 8.280 nan 0.000 0.588 102 E N -0.299 119.937 120.200 0.060 0.000 2.170 102 E HA -0.056 4.304 4.350 0.016 0.000 0.191 102 E C 1.886 178.526 176.600 0.067 0.000 0.981 102 E CA 0.894 57.299 56.400 0.009 0.000 0.830 102 E CB 0.487 30.179 29.700 -0.013 0.000 0.775 102 E HN 0.390 nan 8.360 nan 0.000 0.470 103 V N -0.674 119.327 119.914 0.145 0.000 2.788 103 V HA -0.077 4.053 4.120 0.016 0.000 0.251 103 V C 2.155 178.341 176.094 0.154 0.000 1.068 103 V CA 1.079 63.514 62.300 0.225 0.000 1.090 103 V CB -0.152 31.935 31.823 0.440 0.000 0.710 103 V HN 0.061 nan 8.190 nan 0.000 0.467 104 S N 1.405 117.143 115.700 0.063 0.000 2.383 104 S HA -0.224 4.256 4.470 0.016 0.000 0.229 104 S C 2.002 176.613 174.600 0.018 0.000 1.030 104 S CA 2.245 60.422 58.200 -0.038 0.000 1.002 104 S CB -0.514 62.712 63.200 0.043 0.000 0.829 104 S HN 0.813 nan 8.310 nan 0.000 0.467 105 T N 0.503 115.085 114.554 0.045 0.000 3.069 105 T HA 0.250 4.609 4.350 0.016 0.000 0.252 105 T C 0.358 175.051 174.700 -0.011 0.000 1.053 105 T CA -0.236 61.868 62.100 0.007 0.000 0.964 105 T CB -0.214 68.633 68.868 -0.034 0.000 1.005 105 T HN 0.020 nan 8.240 nan 0.000 0.532 106 V N 2.936 122.844 119.914 -0.011 0.000 2.655 106 V HA 0.296 4.425 4.120 0.016 0.000 0.300 106 V C 0.803 176.822 176.094 -0.125 0.000 1.044 106 V CA -0.249 61.995 62.300 -0.092 0.000 1.095 106 V CB 1.160 32.886 31.823 -0.161 0.000 0.952 106 V HN 0.565 nan 8.190 nan 0.000 0.485 107 S N 3.994 119.625 115.700 -0.115 0.000 2.523 107 S HA 0.228 4.708 4.470 0.016 0.000 0.275 107 S C 0.591 175.111 174.600 -0.132 0.000 1.281 107 S CA -0.490 57.683 58.200 -0.045 0.000 1.050 107 S CB 0.104 63.298 63.200 -0.010 0.000 0.937 107 S HN 0.805 nan 8.310 nan 0.000 0.492 108 H N 4.018 123.097 119.070 0.015 0.000 2.505 108 H HA 0.264 4.832 4.556 0.020 0.000 0.286 108 H C 1.780 177.099 175.328 -0.014 0.000 1.072 108 H CA 0.343 56.393 56.048 0.002 0.000 1.141 108 H CB 0.111 29.870 29.762 -0.005 0.000 1.550 108 H HN 0.748 nan 8.280 nan 0.000 0.547 109 A N 1.088 123.971 122.820 0.105 0.000 1.948 109 A HA -0.189 4.141 4.320 0.016 0.000 0.220 109 A C 1.499 179.148 177.584 0.108 0.000 1.177 109 A CA 1.709 53.803 52.037 0.095 0.000 0.636 109 A CB -0.085 18.963 19.000 0.081 0.000 0.815 109 A HN 0.211 nan 8.150 nan 0.000 0.449 110 D N -0.726 119.723 120.400 0.081 0.000 2.388 110 D HA 0.472 5.122 4.640 0.016 0.000 0.221 110 D C 0.095 176.442 176.300 0.078 0.000 1.133 110 D CA 0.732 54.800 54.000 0.113 0.000 0.831 110 D CB 0.287 41.128 40.800 0.068 0.000 0.962 110 D HN 0.424 nan 8.370 nan 0.000 0.502 111 A N 0.174 122.957 122.820 -0.062 0.000 2.374 111 A HA 0.396 4.726 4.320 0.016 0.000 0.317 111 A C 0.572 177.868 177.584 -0.481 0.000 1.094 111 A CA -0.621 51.336 52.037 -0.133 0.000 0.765 111 A CB 1.624 20.620 19.000 -0.007 0.000 1.268 111 A HN -0.223 nan 8.150 nan 0.000 0.438 112 D N -0.117 120.117 120.400 -0.277 0.000 2.123 112 D HA 0.040 4.689 4.640 0.016 0.000 0.200 112 D C 0.981 177.176 176.300 -0.176 0.000 0.976 112 D CA 2.184 56.055 54.000 -0.214 0.000 0.831 112 D CB -0.160 40.639 40.800 -0.001 0.000 0.974 112 D HN 0.837 nan 8.370 nan 0.000 0.469 113 C N -2.412 116.827 119.300 -0.102 0.000 3.266 113 C HA 0.753 5.223 4.460 0.016 0.000 0.369 113 C C -1.685 173.348 174.990 0.072 0.000 1.580 113 C CA -1.377 57.611 59.018 -0.050 0.000 1.165 113 C CB 0.965 28.692 27.740 -0.022 0.000 1.835 113 C HN 0.104 nan 8.230 nan 0.000 0.433 114 F N 0.482 120.320 119.950 -0.187 0.000 2.588 114 F HA 0.762 5.298 4.527 0.015 0.000 0.314 114 F C -1.293 174.222 175.800 -0.476 0.000 1.134 114 F CA -0.693 57.134 58.000 -0.289 0.000 0.961 114 F CB 1.781 40.482 39.000 -0.499 0.000 1.239 114 F HN 0.704 nan 8.300 nan 0.000 0.448 115 V N 5.143 124.217 119.914 -1.400 0.000 2.604 115 V HA 0.559 4.689 4.120 0.016 0.000 0.305 115 V C -1.086 174.000 176.094 -1.680 0.000 1.043 115 V CA -0.764 60.683 62.300 -1.422 0.000 0.888 115 V CB 1.711 32.624 31.823 -1.518 0.000 0.995 115 V HN 1.009 nan 8.190 nan 0.000 0.429 116 C N 5.944 124.476 119.300 -1.281 0.000 2.446 116 C HA 0.791 5.261 4.460 0.016 0.000 0.329 116 C C -0.710 174.041 174.990 -0.398 0.000 1.166 116 C CA -0.299 58.253 59.018 -0.777 0.000 1.341 116 C CB 0.678 28.127 27.740 -0.486 0.000 1.970 116 C HN 0.683 nan 8.230 nan 0.000 0.452 117 V N 6.143 125.886 119.914 -0.286 0.000 2.394 117 V HA 0.418 4.548 4.120 0.016 0.000 0.282 117 V C -0.350 175.797 176.094 0.089 0.000 1.031 117 V CA -0.280 61.968 62.300 -0.088 0.000 0.881 117 V CB 1.277 33.025 31.823 -0.124 0.000 0.982 117 V HN 0.786 nan 8.190 nan 0.000 0.451 118 F N 6.278 126.255 119.950 0.045 0.000 2.361 118 F HA 0.624 5.163 4.527 0.019 0.000 0.364 118 F C -0.338 175.533 175.800 0.118 0.000 1.117 118 F CA -0.501 57.576 58.000 0.129 0.000 1.071 118 F CB 0.700 39.753 39.000 0.088 0.000 1.188 118 F HN 0.315 nan 8.300 nan 0.000 0.464 119 L N 5.846 126.975 121.223 -0.157 0.000 2.307 119 L HA 0.634 4.983 4.340 0.016 0.000 0.282 119 L C -0.072 176.660 176.870 -0.229 0.000 1.051 119 L CA -0.524 54.237 54.840 -0.130 0.000 0.804 119 L CB 1.597 43.550 42.059 -0.178 0.000 1.197 119 L HN 0.712 nan 8.230 nan 0.000 0.431 120 S N 0.142 115.798 115.700 -0.074 0.000 2.685 120 S HA 0.521 5.001 4.470 0.016 0.000 0.282 120 S C -0.991 173.512 174.600 -0.162 0.000 1.159 120 S CA -1.030 57.171 58.200 0.002 0.000 0.833 120 S CB 1.711 65.124 63.200 0.354 0.000 1.151 120 S HN 0.529 nan 8.310 nan 0.000 0.485 121 H N 0.324 119.396 119.070 0.003 0.000 2.517 121 H HA 0.418 4.984 4.556 0.017 0.000 0.317 121 H C 0.778 176.089 175.328 -0.028 0.000 1.080 121 H CA -0.227 55.675 56.048 -0.243 0.000 1.301 121 H CB 0.960 30.137 29.762 -0.974 0.000 1.425 121 H HN 0.931 nan 8.280 nan 0.000 0.471 122 G N 1.719 110.568 108.800 0.082 0.000 2.343 122 G HA2 0.128 4.098 3.960 0.016 0.000 0.254 122 G HA3 0.128 4.098 3.960 0.016 0.000 0.254 122 G C 0.132 175.085 174.900 0.088 0.000 1.277 122 G CA -0.153 44.992 45.100 0.075 0.000 0.909 122 G HN 0.863 nan 8.290 nan 0.000 0.502 123 E N -0.227 120.032 120.200 0.098 0.000 2.468 123 E HA -0.135 4.225 4.350 0.016 0.000 0.264 123 E C 1.026 177.679 176.600 0.090 0.000 1.069 123 E CA 0.698 57.148 56.400 0.083 0.000 0.768 123 E CB -1.363 28.335 29.700 -0.003 0.000 1.332 123 E HN 0.944 nan 8.360 nan 0.000 0.398 124 G N 0.739 109.637 108.800 0.163 0.000 2.572 124 G HA2 0.351 4.320 3.960 0.016 0.000 0.261 124 G HA3 0.351 4.320 3.960 0.016 0.000 0.261 124 G C 0.301 175.214 174.900 0.021 0.000 1.197 124 G CA -0.124 45.037 45.100 0.101 0.000 0.870 124 G HN 0.355 nan 8.290 nan 0.000 0.548 125 N N -1.005 117.644 118.700 -0.085 0.000 2.260 125 N HA -0.028 4.722 4.740 0.016 0.000 0.230 125 N C 1.082 176.608 175.510 0.025 0.000 1.323 125 N CA -0.143 52.877 53.050 -0.050 0.000 0.897 125 N CB 0.286 38.715 38.487 -0.097 0.000 1.146 125 N HN 0.545 nan 8.380 nan 0.000 0.460 126 H N -0.862 118.250 119.070 0.070 0.000 2.423 126 H HA -0.035 4.531 4.556 0.016 0.000 0.297 126 H C 1.507 176.910 175.328 0.124 0.000 1.075 126 H CA 1.097 57.200 56.048 0.092 0.000 1.342 126 H CB 0.076 29.862 29.762 0.041 0.000 1.395 126 H HN 0.446 nan 8.280 nan 0.000 0.530 127 I N 0.477 121.158 120.570 0.185 0.000 2.133 127 I HA -0.294 3.886 4.170 0.016 0.000 0.238 127 I C 2.458 178.722 176.117 0.246 0.000 1.074 127 I CA 1.063 62.432 61.300 0.115 0.000 1.342 127 I CB -1.381 36.564 38.000 -0.092 0.000 1.053 127 I HN 0.170 nan 8.210 nan 0.000 0.404 128 Y N 2.171 122.541 120.300 0.117 0.000 2.102 128 Y HA -0.333 4.227 4.550 0.018 0.000 0.280 128 Y C 2.635 178.791 175.900 0.426 0.000 1.178 128 Y CA 2.380 60.661 58.100 0.302 0.000 1.146 128 Y CB -0.387 38.155 38.460 0.136 0.000 0.968 128 Y HN 0.152 nan 8.280 nan 0.000 0.504 129 A N -0.694 122.338 122.820 0.353 0.000 1.902 129 A HA -0.256 4.074 4.320 0.016 0.000 0.217 129 A C 2.167 179.841 177.584 0.151 0.000 1.181 129 A CA 1.749 53.920 52.037 0.222 0.000 0.623 129 A CB -1.609 17.504 19.000 0.188 0.000 0.818 129 A HN 0.751 nan 8.150 nan 0.000 0.443 130 Y N 0.861 121.212 120.300 0.084 0.000 2.163 130 Y HA -0.202 4.358 4.550 0.017 0.000 0.288 130 Y C 2.059 177.973 175.900 0.023 0.000 1.136 130 Y CA 1.988 60.115 58.100 0.045 0.000 1.147 130 Y CB -0.426 38.064 38.460 0.050 0.000 0.987 130 Y HN 0.416 nan 8.280 nan 0.000 0.509 131 D N 0.142 120.569 120.400 0.045 0.000 2.106 131 D HA -0.250 4.400 4.640 0.016 0.000 0.191 131 D C 2.287 178.447 176.300 -0.235 0.000 0.997 131 D CA 1.895 55.887 54.000 -0.013 0.000 0.834 131 D CB -0.586 40.423 40.800 0.349 0.000 0.956 131 D HN 0.455 nan 8.370 nan 0.000 0.448 132 A N 0.426 123.059 122.820 -0.311 0.000 1.927 132 A HA -0.293 4.037 4.320 0.016 0.000 0.220 132 A C 2.171 179.538 177.584 -0.361 0.000 1.185 132 A CA 2.229 54.057 52.037 -0.348 0.000 0.639 132 A CB -0.646 18.296 19.000 -0.097 0.000 0.820 132 A HN 0.302 nan 8.150 nan 0.000 0.451 133 K N -0.752 119.468 120.400 -0.300 0.000 2.032 133 K HA -0.136 4.194 4.320 0.016 0.000 0.209 133 K C 1.818 178.218 176.600 -0.333 0.000 1.048 133 K CA 1.550 57.652 56.287 -0.308 0.000 0.927 133 K CB -0.343 32.005 32.500 -0.253 0.000 0.712 133 K HN 0.426 nan 8.250 nan 0.000 0.441 134 I N 1.770 122.116 120.570 -0.373 0.000 2.226 134 I HA -0.228 3.952 4.170 0.016 0.000 0.245 134 I C 2.008 177.990 176.117 -0.226 0.000 1.100 134 I CA 1.588 62.710 61.300 -0.296 0.000 1.374 134 I CB -1.126 36.699 38.000 -0.292 0.000 1.057 134 I HN 0.240 nan 8.210 nan 0.000 0.413 135 E N 0.486 120.551 120.200 -0.224 0.000 2.110 135 E HA -0.163 4.197 4.350 0.016 0.000 0.193 135 E C 2.399 178.833 176.600 -0.275 0.000 0.988 135 E CA 0.997 57.292 56.400 -0.176 0.000 0.804 135 E CB -0.045 29.624 29.700 -0.052 0.000 0.745 135 E HN 0.452 nan 8.360 nan 0.000 0.458 136 I N 0.918 121.225 120.570 -0.438 0.000 2.286 136 I HA -0.271 3.909 4.170 0.016 0.000 0.245 136 I C 2.787 178.724 176.117 -0.299 0.000 1.104 136 I CA 0.947 61.957 61.300 -0.484 0.000 1.397 136 I CB -0.191 37.429 38.000 -0.632 0.000 1.072 136 I HN 0.123 nan 8.210 nan 0.000 0.417 137 Q N 0.577 120.223 119.800 -0.257 0.000 2.112 137 Q HA -0.233 4.117 4.340 0.016 0.000 0.206 137 Q C 2.037 177.943 176.000 -0.156 0.000 0.987 137 Q CA 2.516 58.201 55.803 -0.196 0.000 0.858 137 Q CB -0.057 28.577 28.738 -0.175 0.000 0.905 137 Q HN 0.428 nan 8.270 nan 0.000 0.420 138 T N 1.253 115.723 114.554 -0.139 0.000 2.770 138 T HA -0.066 4.294 4.350 0.016 0.000 0.263 138 T C 1.867 176.534 174.700 -0.055 0.000 1.039 138 T CA 1.229 63.272 62.100 -0.094 0.000 1.142 138 T CB -0.189 68.631 68.868 -0.079 0.000 0.868 138 T HN 0.219 nan 8.240 nan 0.000 0.435 139 L N 1.298 122.499 121.223 -0.035 0.000 1.994 139 L HA -0.139 4.211 4.340 0.016 0.000 0.208 139 L C 3.140 180.158 176.870 0.246 0.000 1.071 139 L CA 1.773 56.696 54.840 0.138 0.000 0.745 139 L CB -1.397 40.758 42.059 0.159 0.000 0.892 139 L HN 0.438 nan 8.230 nan 0.000 0.431 140 T N -2.539 112.004 114.554 -0.020 0.000 2.699 140 T HA -0.191 4.169 4.350 0.016 0.000 0.268 140 T C 1.939 176.687 174.700 0.080 0.000 1.036 140 T CA 1.282 63.284 62.100 -0.163 0.000 1.147 140 T CB -1.293 67.278 68.868 -0.495 0.000 0.862 140 T HN 0.433 nan 8.240 nan 0.000 0.446 141 G N 1.273 110.056 108.800 -0.027 0.000 2.448 141 G HA2 -0.017 3.953 3.960 0.016 0.000 0.219 141 G HA3 -0.017 3.953 3.960 0.016 0.000 0.219 141 G C 1.533 176.412 174.900 -0.035 0.000 1.127 141 G CA 0.545 45.620 45.100 -0.043 0.000 0.766 141 G HN 0.536 nan 8.290 nan 0.000 0.552 142 L N -0.934 120.230 121.223 -0.098 0.000 2.275 142 L HA 0.089 4.438 4.340 0.016 0.000 0.215 142 L C 1.693 178.235 176.870 -0.548 0.000 1.119 142 L CA 0.691 55.303 54.840 -0.380 0.000 0.790 142 L CB -0.176 41.491 42.059 -0.654 0.000 0.919 142 L HN 0.212 nan 8.230 nan 0.000 0.443 143 F N -1.048 118.974 119.950 0.119 0.000 2.682 143 F HA 0.188 4.722 4.527 0.012 0.000 0.308 143 F C 1.095 177.041 175.800 0.243 0.000 1.093 143 F CA -0.622 57.433 58.000 0.091 0.000 1.244 143 F CB 0.093 39.121 39.000 0.047 0.000 1.052 143 F HN -0.231 nan 8.300 nan 0.000 0.573 144 K N 0.669 121.320 120.400 0.419 0.000 2.527 144 K HA 0.014 4.343 4.320 0.016 0.000 0.278 144 K C 1.531 178.271 176.600 0.234 0.000 0.981 144 K CA 0.575 57.076 56.287 0.357 0.000 1.009 144 K CB 0.542 33.120 32.500 0.131 0.000 0.895 144 K HN 0.321 nan 8.250 nan 0.000 0.493 145 G N 2.977 111.914 108.800 0.229 0.000 2.517 145 G HA2 -0.292 3.678 3.960 0.016 0.000 0.222 145 G HA3 -0.292 3.678 3.960 0.016 0.000 0.222 145 G C 0.709 175.681 174.900 0.119 0.000 1.109 145 G CA 1.162 46.350 45.100 0.147 0.000 0.746 145 G HN 0.679 nan 8.290 nan 0.000 0.576 146 D N 0.029 120.490 120.400 0.102 0.000 2.218 146 D HA -0.004 4.646 4.640 0.016 0.000 0.204 146 D C 2.237 178.624 176.300 0.145 0.000 0.976 146 D CA 0.953 55.005 54.000 0.087 0.000 0.853 146 D CB 0.071 40.900 40.800 0.049 0.000 0.939 146 D HN 0.373 nan 8.370 nan 0.000 0.481 147 K N -1.453 119.022 120.400 0.126 0.000 2.450 147 K HA 0.245 4.575 4.320 0.016 0.000 0.206 147 K C -0.346 176.278 176.600 0.040 0.000 1.148 147 K CA -0.024 56.299 56.287 0.059 0.000 1.014 147 K CB 1.369 33.849 32.500 -0.033 0.000 0.966 147 K HN 0.030 nan 8.250 nan 0.000 0.566 148 C N 1.933 121.308 119.300 0.125 0.000 2.653 148 C HA 0.340 4.810 4.460 0.016 0.000 0.291 148 C C 1.210 176.317 174.990 0.196 0.000 1.064 148 C CA -0.629 58.438 59.018 0.082 0.000 1.469 148 C CB -1.015 26.724 27.740 -0.001 0.000 1.861 148 C HN 0.519 nan 8.230 nan 0.000 0.434 149 H N 1.453 120.538 119.070 0.025 0.000 2.428 149 H HA -0.089 4.480 4.556 0.021 0.000 0.296 149 H C 2.184 177.534 175.328 0.038 0.000 1.062 149 H CA 1.411 57.479 56.048 0.034 0.000 1.350 149 H CB 0.457 30.241 29.762 0.036 0.000 1.403 149 H HN 0.753 nan 8.280 nan 0.000 0.533 150 S N 0.622 116.427 115.700 0.174 0.000 2.607 150 S HA 0.013 4.493 4.470 0.016 0.000 0.224 150 S C 1.507 176.144 174.600 0.063 0.000 0.969 150 S CA 0.339 58.618 58.200 0.131 0.000 0.927 150 S CB -0.140 63.159 63.200 0.165 0.000 0.772 150 S HN 0.305 nan 8.310 nan 0.000 0.533 151 L N 1.312 122.534 121.223 -0.001 0.000 2.728 151 L HA 0.362 4.712 4.340 0.016 0.000 0.238 151 L C -0.028 176.840 176.870 -0.004 0.000 1.143 151 L CA -0.304 54.495 54.840 -0.069 0.000 0.937 151 L CB 0.545 42.479 42.059 -0.208 0.000 1.225 151 L HN 0.124 nan 8.230 nan 0.000 0.507 152 V N 1.295 121.238 119.914 0.049 0.000 2.599 152 V HA 0.156 4.285 4.120 0.016 0.000 0.300 152 V C 1.484 177.624 176.094 0.076 0.000 1.034 152 V CA 1.313 63.651 62.300 0.064 0.000 1.115 152 V CB 0.596 32.448 31.823 0.049 0.000 0.934 152 V HN 0.666 nan 8.190 nan 0.000 0.485 153 G N 4.215 113.077 108.800 0.103 0.000 2.184 153 G HA2 -0.251 3.719 3.960 0.016 0.000 0.264 153 G HA3 -0.251 3.719 3.960 0.016 0.000 0.264 153 G C 0.170 175.185 174.900 0.191 0.000 0.975 153 G CA 0.504 45.698 45.100 0.157 0.000 0.642 153 G HN 0.640 nan 8.290 nan 0.000 0.536 154 K N 0.619 121.054 120.400 0.059 0.000 2.156 154 K HA 0.542 4.872 4.320 0.016 0.000 0.250 154 K C -2.861 173.593 176.600 -0.242 0.000 0.955 154 K CA -2.317 53.925 56.287 -0.073 0.000 0.855 154 K CB 1.865 34.303 32.500 -0.103 0.000 1.101 154 K HN -0.076 nan 8.250 nan 0.000 0.434 155 P HA 0.052 nan 4.420 nan 0.000 0.267 155 P C -1.269 175.829 177.300 -0.337 0.000 1.205 155 P CA -0.028 62.769 63.100 -0.504 0.000 0.765 155 P CB 0.381 31.689 31.700 -0.653 0.000 0.828 156 K N 3.683 123.865 120.400 -0.364 0.000 2.559 156 K HA 0.481 4.810 4.320 0.016 0.000 0.249 156 K C -0.661 175.710 176.600 -0.382 0.000 0.958 156 K CA -0.352 55.663 56.287 -0.455 0.000 0.901 156 K CB 1.005 33.041 32.500 -0.773 0.000 1.124 156 K HN 0.386 nan 8.250 nan 0.000 0.437 157 I N 3.948 124.208 120.570 -0.517 0.000 2.355 157 I HA 0.342 4.522 4.170 0.016 0.000 0.288 157 I C -0.925 174.852 176.117 -0.566 0.000 0.999 157 I CA -0.616 60.489 61.300 -0.325 0.000 1.163 157 I CB 0.693 38.516 38.000 -0.296 0.000 1.316 157 I HN 0.374 nan 8.210 nan 0.000 0.454 158 F N 6.829 126.730 119.950 -0.082 0.000 2.426 158 F HA 0.545 5.081 4.527 0.015 0.000 0.348 158 F C 0.092 175.839 175.800 -0.088 0.000 1.124 158 F CA -0.597 57.347 58.000 -0.093 0.000 1.008 158 F CB 1.268 40.257 39.000 -0.019 0.000 1.139 158 F HN 0.182 nan 8.300 nan 0.000 0.452 159 I N 5.335 125.937 120.570 0.054 0.000 2.330 159 I HA 0.388 4.567 4.170 0.016 0.000 0.289 159 I C -0.645 175.558 176.117 0.143 0.000 1.001 159 I CA -0.337 61.026 61.300 0.104 0.000 1.193 159 I CB 1.148 39.226 38.000 0.130 0.000 1.345 159 I HN 0.458 nan 8.210 nan 0.000 0.461 160 I N 6.107 126.723 120.570 0.077 0.000 2.382 160 I HA 0.231 4.411 4.170 0.016 0.000 0.286 160 I C -0.092 176.130 176.117 0.175 0.000 1.002 160 I CA -0.449 60.931 61.300 0.133 0.000 1.135 160 I CB 1.722 39.716 38.000 -0.011 0.000 1.288 160 I HN 0.572 nan 8.210 nan 0.000 0.448 161 Q N 6.032 125.996 119.800 0.273 0.000 2.406 161 Q HA 0.542 4.891 4.340 0.016 0.000 0.242 161 Q C -0.301 175.842 176.000 0.238 0.000 1.036 161 Q CA -0.558 55.376 55.803 0.218 0.000 0.904 161 Q CB 1.038 29.907 28.738 0.219 0.000 1.244 161 Q HN 0.798 nan 8.270 nan 0.000 0.478 162 A N 2.799 125.719 122.820 0.167 0.000 2.386 162 A HA 0.431 4.760 4.320 0.016 0.000 0.248 162 A C -0.089 177.594 177.584 0.165 0.000 1.082 162 A CA -0.393 51.740 52.037 0.159 0.000 0.789 162 A CB 0.162 19.227 19.000 0.109 0.000 1.025 162 A HN 0.929 nan 8.150 nan 0.000 0.490 163 C N 0.794 120.202 119.300 0.179 0.000 2.634 163 C HA 0.874 5.344 4.460 0.016 0.000 0.313 163 C C -0.204 174.875 174.990 0.147 0.000 1.198 163 C CA -1.224 57.919 59.018 0.208 0.000 1.605 163 C CB 1.343 29.308 27.740 0.375 0.000 2.196 163 C HN 0.855 nan 8.230 nan 0.000 0.486 164 R N 1.110 121.679 120.500 0.116 0.000 2.486 164 R HA 0.625 4.975 4.340 0.016 0.000 0.286 164 R C 0.728 177.051 176.300 0.038 0.000 0.999 164 R CA 0.200 56.331 56.100 0.052 0.000 0.993 164 R CB 1.843 32.147 30.300 0.005 0.000 1.084 164 R HN 1.154 nan 8.270 nan 0.000 0.487 200 L N 0.275 121.469 121.223 -0.047 0.000 3.927 200 L HA 0.461 4.810 4.340 0.016 0.000 0.374 200 L C -2.643 174.176 176.870 -0.086 0.000 1.168 200 L CA -0.095 54.704 54.840 -0.068 0.000 1.318 200 L CB 0.068 42.075 42.059 -0.086 0.000 1.640 200 L HN -0.010 nan 8.230 nan 0.000 0.634 201 P HA 0.728 nan 4.420 nan 0.000 0.284 201 P C -1.246 175.918 177.300 -0.228 0.000 1.253 201 P CA -0.136 62.846 63.100 -0.195 0.000 0.800 201 P CB 1.647 33.203 31.700 -0.240 0.000 0.961 202 A N 1.069 123.657 122.820 -0.386 0.000 2.565 202 A HA 0.739 5.069 4.320 0.016 0.000 0.298 202 A C -0.692 176.547 177.584 -0.575 0.000 1.062 202 A CA 0.039 51.828 52.037 -0.413 0.000 0.723 202 A CB 1.376 20.275 19.000 -0.168 0.000 1.282 202 A HN 0.743 nan 8.150 nan 0.000 0.400 203 G N -0.513 107.913 108.800 -0.624 0.000 2.606 203 G HA2 0.783 4.753 3.960 0.016 0.000 0.300 203 G HA3 0.783 4.753 3.960 0.016 0.000 0.300 203 G C -0.282 174.755 174.900 0.230 0.000 1.360 203 G CA 0.238 45.219 45.100 -0.199 0.000 0.783 203 G HN 2.065 nan 8.290 nan 0.000 0.484 204 A N -0.082 122.903 122.820 0.275 0.000 2.477 204 A HA 0.509 4.839 4.320 0.016 0.000 0.246 204 A C 0.754 178.564 177.584 0.377 0.000 1.078 204 A CA 1.050 53.254 52.037 0.278 0.000 0.770 204 A CB -0.170 18.944 19.000 0.190 0.000 1.011 204 A HN 1.199 nan 8.150 nan 0.000 0.494 205 D N -0.688 119.904 120.400 0.319 0.000 3.077 205 D HA -0.167 4.483 4.640 0.016 0.000 0.212 205 D C -0.485 175.909 176.300 0.156 0.000 1.125 205 D CA 1.330 55.476 54.000 0.243 0.000 0.970 205 D CB -1.808 39.098 40.800 0.177 0.000 1.110 205 D HN 0.516 nan 8.370 nan 0.000 0.419 206 F N 0.104 120.142 119.950 0.147 0.000 2.375 206 F HA 0.441 4.977 4.527 0.016 0.000 0.333 206 F C 0.723 176.632 175.800 0.182 0.000 1.104 206 F CA -0.767 57.344 58.000 0.185 0.000 1.149 206 F CB 0.992 40.103 39.000 0.185 0.000 1.190 206 F HN -0.136 nan 8.300 nan 0.000 0.533 207 L N 5.296 126.724 121.223 0.340 0.000 2.404 207 L HA 0.495 4.845 4.340 0.016 0.000 0.272 207 L C -1.295 175.762 176.870 0.312 0.000 0.980 207 L CA -0.697 54.324 54.840 0.302 0.000 0.836 207 L CB 1.069 43.264 42.059 0.226 0.000 1.238 207 L HN 0.405 nan 8.230 nan 0.000 0.408 208 M N 4.712 124.477 119.600 0.275 0.000 2.180 208 M HA 0.430 4.919 4.480 0.016 0.000 0.350 208 M C -0.978 175.311 176.300 -0.019 0.000 1.125 208 M CA -0.165 55.188 55.300 0.089 0.000 1.031 208 M CB 1.039 33.671 32.600 0.053 0.000 1.623 208 M HN 0.555 nan 8.290 nan 0.000 0.451 209 C N 4.283 123.495 119.300 -0.145 0.000 2.345 209 C HA 0.687 5.156 4.460 0.016 0.000 0.323 209 C C -0.675 174.172 174.990 -0.238 0.000 1.276 209 C CA -0.897 58.124 59.018 0.005 0.000 1.543 209 C CB -0.076 27.777 27.740 0.188 0.000 2.211 209 C HN 0.712 nan 8.230 nan 0.000 0.493 210 Y N 1.175 121.529 120.300 0.089 0.000 2.364 210 Y HA 0.330 4.888 4.550 0.013 0.000 0.340 210 Y C 1.557 177.216 175.900 -0.403 0.000 0.975 210 Y CA -0.488 57.564 58.100 -0.079 0.000 1.089 210 Y CB 1.744 40.184 38.460 -0.033 0.000 1.192 210 Y HN 0.776 nan 8.280 nan 0.000 0.454 211 S N 0.903 116.281 115.700 -0.536 0.000 2.419 211 S HA -0.000 4.480 4.470 0.016 0.000 0.233 211 S C 0.406 174.831 174.600 -0.292 0.000 1.016 211 S CA 0.849 58.442 58.200 -1.012 0.000 0.974 211 S CB -0.034 62.870 63.200 -0.494 0.000 0.786 211 S HN 0.441 nan 8.310 nan 0.000 0.492 212 V N -0.069 119.804 119.914 -0.069 0.000 3.000 212 V HA 0.703 4.833 4.120 0.016 0.000 0.300 212 V C -0.516 175.595 176.094 0.028 0.000 1.251 212 V CA -0.657 61.665 62.300 0.035 0.000 0.972 212 V CB 1.517 33.384 31.823 0.075 0.000 1.065 212 V HN 0.581 nan 8.190 nan 0.000 0.431 213 A N 3.192 126.029 122.820 0.029 0.000 2.296 213 A HA 0.520 4.849 4.320 0.016 0.000 0.264 213 A C 0.876 178.440 177.584 -0.032 0.000 1.097 213 A CA 0.467 52.483 52.037 -0.034 0.000 0.811 213 A CB 0.365 19.353 19.000 -0.020 0.000 1.072 213 A HN 1.160 nan 8.150 nan 0.000 0.495 214 E N 0.140 120.291 120.200 -0.083 0.000 2.396 214 E HA -0.068 4.291 4.350 0.016 0.000 0.200 214 E C 1.422 178.021 176.600 -0.002 0.000 1.023 214 E CA 1.930 58.291 56.400 -0.065 0.000 0.857 214 E CB -0.259 29.386 29.700 -0.091 0.000 0.775 214 E HN 0.717 nan 8.360 nan 0.000 0.525 215 G N -1.372 107.451 108.800 0.038 0.000 2.729 215 G HA2 -0.048 3.922 3.960 0.016 0.000 0.211 215 G HA3 -0.048 3.922 3.960 0.016 0.000 0.211 215 G C 0.195 175.201 174.900 0.176 0.000 1.182 215 G CA -0.104 45.054 45.100 0.097 0.000 0.851 215 G HN 0.177 nan 8.290 nan 0.000 0.607 216 Y N -0.178 120.155 120.300 0.056 0.000 2.330 216 Y HA 0.460 5.020 4.550 0.016 0.000 0.387 216 Y C 0.794 176.779 175.900 0.141 0.000 1.365 216 Y CA -1.709 56.457 58.100 0.109 0.000 1.828 216 Y CB -0.103 38.434 38.460 0.128 0.000 1.696 216 Y HN 0.225 nan 8.280 nan 0.000 0.616 217 Y N -0.057 120.262 120.300 0.031 0.000 2.321 217 Y HA 0.173 4.733 4.550 0.016 0.000 0.353 217 Y C 1.114 177.126 175.900 0.187 0.000 1.276 217 Y CA 1.357 59.487 58.100 0.050 0.000 1.545 217 Y CB 0.702 39.150 38.460 -0.019 0.000 1.377 217 Y HN 0.578 nan 8.280 nan 0.000 0.650 218 S N -0.814 115.118 115.700 0.386 0.000 5.436 218 S HA -0.000 4.480 4.470 0.016 0.000 0.141 218 S C -0.338 174.141 174.600 -0.202 0.000 1.082 218 S CA -0.186 57.869 58.200 -0.242 0.000 1.393 218 S CB -0.859 62.083 63.200 -0.431 0.000 2.010 218 S HN 0.822 nan 8.310 nan 0.000 0.610 219 H N 4.903 123.745 119.070 -0.380 0.000 3.119 219 H HA 0.074 4.640 4.556 0.016 0.000 0.334 219 H C 0.550 175.620 175.328 -0.431 0.000 1.042 219 H CA 1.049 56.783 56.048 -0.524 0.000 1.354 219 H CB 0.440 29.619 29.762 -0.972 0.000 1.285 219 H HN 0.538 nan 8.280 nan 0.000 0.601 220 R N 3.246 123.249 120.500 -0.828 0.000 2.577 220 R HA 0.180 4.530 4.340 0.016 0.000 0.269 220 R C -0.241 175.974 176.300 -0.142 0.000 1.084 220 R CA -0.773 55.105 56.100 -0.370 0.000 1.163 220 R CB 0.611 30.692 30.300 -0.364 0.000 1.100 220 R HN 0.498 nan 8.270 nan 0.000 0.547 221 E N 0.965 121.125 120.200 -0.066 0.000 2.384 221 E HA 0.028 4.388 4.350 0.016 0.000 0.266 221 E C -0.444 176.160 176.600 0.007 0.000 1.012 221 E CA 0.389 56.783 56.400 -0.009 0.000 0.901 221 E CB 0.864 30.571 29.700 0.011 0.000 0.967 221 E HN 0.691 nan 8.360 nan 0.000 0.435 222 T N -0.710 113.866 114.554 0.037 0.000 2.807 222 T HA 0.269 4.629 4.350 0.016 0.000 0.277 222 T C 1.106 175.834 174.700 0.047 0.000 1.006 222 T CA -0.393 61.736 62.100 0.048 0.000 1.006 222 T CB 0.635 69.552 68.868 0.082 0.000 1.274 222 T HN 0.126 nan 8.240 nan 0.000 0.569 223 V N 1.546 121.488 119.914 0.047 0.000 2.380 223 V HA -0.151 3.978 4.120 0.016 0.000 0.251 223 V C 2.200 178.320 176.094 0.044 0.000 1.063 223 V CA 1.944 64.269 62.300 0.042 0.000 1.055 223 V CB -0.895 30.954 31.823 0.042 0.000 0.657 223 V HN 0.804 nan 8.190 nan 0.000 0.455 224 N N -0.041 118.694 118.700 0.058 0.000 2.383 224 N HA 0.258 5.008 4.740 0.016 0.000 0.192 224 N C 0.827 176.372 175.510 0.058 0.000 1.141 224 N CA 0.983 54.067 53.050 0.057 0.000 0.851 224 N CB 0.933 39.463 38.487 0.071 0.000 0.976 224 N HN 0.615 nan 8.380 nan 0.000 0.465 225 G N 0.444 109.277 108.800 0.055 0.000 2.500 225 G HA2 -0.209 3.760 3.960 0.016 0.000 0.209 225 G HA3 -0.209 3.760 3.960 0.016 0.000 0.209 225 G C -0.693 174.253 174.900 0.076 0.000 1.283 225 G CA -0.255 44.874 45.100 0.050 0.000 0.960 225 G HN 0.320 nan 8.290 nan 0.000 0.528 226 S N -0.701 115.053 115.700 0.089 0.000 2.608 226 S HA 0.570 5.049 4.470 0.016 0.000 0.291 226 S C 0.958 175.706 174.600 0.248 0.000 1.146 226 S CA 0.241 58.515 58.200 0.123 0.000 1.043 226 S CB 1.618 64.890 63.200 0.120 0.000 1.037 226 S HN 0.850 nan 8.310 nan 0.000 0.520 227 W N 0.959 122.310 121.300 0.085 0.000 2.302 227 W HA -0.199 4.471 4.660 0.015 0.000 0.320 227 W C 2.200 178.783 176.519 0.107 0.000 1.241 227 W CA 1.406 58.787 57.345 0.060 0.000 1.264 227 W CB -1.513 27.973 29.460 0.043 0.000 1.154 227 W HN 1.009 nan 8.180 nan 0.000 0.483 228 Y N 0.460 120.941 120.300 0.301 0.000 2.181 228 Y HA -0.235 4.324 4.550 0.016 0.000 0.288 228 Y C 2.278 178.255 175.900 0.129 0.000 1.146 228 Y CA 1.878 60.096 58.100 0.196 0.000 1.164 228 Y CB -0.723 37.849 38.460 0.186 0.000 0.982 228 Y HN -0.239 nan 8.280 nan 0.000 0.515 229 I N 0.548 121.152 120.570 0.058 0.000 2.252 229 I HA -0.276 3.904 4.170 0.016 0.000 0.245 229 I C 2.313 178.384 176.117 -0.076 0.000 1.102 229 I CA 1.371 62.630 61.300 -0.069 0.000 1.385 229 I CB -1.522 36.498 38.000 0.032 0.000 1.064 229 I HN 0.387 nan 8.210 nan 0.000 0.414 230 Q N 0.366 120.174 119.800 0.012 0.000 2.096 230 Q HA -0.230 4.120 4.340 0.016 0.000 0.204 230 Q C 1.839 177.812 176.000 -0.044 0.000 0.982 230 Q CA 1.719 57.523 55.803 0.001 0.000 0.850 230 Q CB -0.052 28.725 28.738 0.065 0.000 0.901 230 Q HN 0.477 nan 8.270 nan 0.000 0.422 231 D N 0.372 120.745 120.400 -0.044 0.000 2.123 231 D HA -0.124 4.526 4.640 0.016 0.000 0.200 231 D C 1.851 178.073 176.300 -0.129 0.000 0.976 231 D CA 0.531 54.489 54.000 -0.069 0.000 0.831 231 D CB -0.231 40.548 40.800 -0.034 0.000 0.974 231 D HN 0.078 nan 8.370 nan 0.000 0.469 232 L N 0.765 121.841 121.223 -0.245 0.000 1.990 232 L HA -0.207 4.143 4.340 0.016 0.000 0.213 232 L C 2.237 178.985 176.870 -0.203 0.000 1.072 232 L CA 1.747 56.416 54.840 -0.286 0.000 0.755 232 L CB -0.746 41.036 42.059 -0.462 0.000 0.889 232 L HN 0.064 nan 8.230 nan 0.000 0.432 233 C N -0.389 118.800 119.300 -0.185 0.000 2.435 233 C HA -0.126 4.344 4.460 0.016 0.000 0.279 233 C C 2.722 177.626 174.990 -0.144 0.000 1.321 233 C CA 0.976 59.887 59.018 -0.177 0.000 1.752 233 C CB -0.932 26.725 27.740 -0.138 0.000 1.959 233 C HN 0.694 nan 8.230 nan 0.000 0.500 234 E N 0.193 120.327 120.200 -0.111 0.000 2.072 234 E HA -0.178 4.182 4.350 0.016 0.000 0.191 234 E C 2.129 178.672 176.600 -0.097 0.000 0.985 234 E CA 1.103 57.446 56.400 -0.096 0.000 0.801 234 E CB -0.054 29.605 29.700 -0.069 0.000 0.750 234 E HN 0.424 nan 8.360 nan 0.000 0.452 235 M N 0.499 120.067 119.600 -0.054 0.000 2.156 235 M HA -0.086 4.404 4.480 0.016 0.000 0.264 235 M C 2.438 178.745 176.300 0.011 0.000 1.067 235 M CA 1.003 56.334 55.300 0.052 0.000 1.131 235 M CB -0.862 31.775 32.600 0.061 0.000 1.368 235 M HN 0.222 nan 8.290 nan 0.000 0.416 236 L N -0.442 120.734 121.223 -0.078 0.000 2.042 236 L HA -0.174 4.176 4.340 0.016 0.000 0.210 236 L C 2.592 179.392 176.870 -0.118 0.000 1.076 236 L CA 1.502 56.275 54.840 -0.113 0.000 0.749 236 L CB -1.341 40.546 42.059 -0.287 0.000 0.893 236 L HN 0.390 nan 8.230 nan 0.000 0.432 237 G N -0.603 108.108 108.800 -0.147 0.000 2.408 237 G HA2 -0.250 3.720 3.960 0.016 0.000 0.217 237 G HA3 -0.250 3.720 3.960 0.016 0.000 0.217 237 G C 1.733 176.532 174.900 -0.168 0.000 1.150 237 G CA 0.656 45.670 45.100 -0.144 0.000 0.776 237 G HN 0.273 nan 8.290 nan 0.000 0.542 238 K N -1.215 119.024 120.400 -0.268 0.000 2.166 238 K HA 0.096 4.426 4.320 0.016 0.000 0.201 238 K C 1.360 177.650 176.600 -0.517 0.000 1.052 238 K CA 0.610 56.592 56.287 -0.509 0.000 0.969 238 K CB 0.074 32.060 32.500 -0.857 0.000 0.761 238 K HN 0.396 nan 8.250 nan 0.000 0.459 239 Y N -1.603 118.690 120.300 -0.012 0.000 2.471 239 Y HA 0.303 4.863 4.550 0.016 0.000 0.249 239 Y C 1.776 177.696 175.900 0.035 0.000 1.116 239 Y CA -0.143 57.962 58.100 0.009 0.000 1.240 239 Y CB 0.168 38.621 38.460 -0.012 0.000 1.251 239 Y HN 0.078 nan 8.280 nan 0.000 0.527 240 G N 0.462 109.350 108.800 0.146 0.000 2.442 240 G HA2 -0.282 3.688 3.960 0.016 0.000 0.219 240 G HA3 -0.282 3.688 3.960 0.016 0.000 0.219 240 G C 1.651 176.670 174.900 0.198 0.000 1.141 240 G CA 1.536 46.739 45.100 0.171 0.000 0.763 240 G HN 0.425 nan 8.290 nan 0.000 0.554 241 S N -0.114 115.676 115.700 0.151 0.000 2.631 241 S HA 0.202 4.681 4.470 0.016 0.000 0.217 241 S C 1.755 176.469 174.600 0.189 0.000 0.958 241 S CA 0.973 59.276 58.200 0.170 0.000 0.920 241 S CB 0.171 63.463 63.200 0.153 0.000 0.776 241 S HN 0.573 nan 8.310 nan 0.000 0.517 242 S N 0.124 115.931 115.700 0.178 0.000 2.882 242 S HA 0.407 4.887 4.470 0.016 0.000 0.258 242 S C 0.251 174.966 174.600 0.192 0.000 1.081 242 S CA -0.517 57.830 58.200 0.245 0.000 0.886 242 S CB -0.354 63.012 63.200 0.278 0.000 0.855 242 S HN 0.359 nan 8.310 nan 0.000 0.467 243 L N 2.807 124.097 121.223 0.110 0.000 2.395 243 L HA 0.421 4.771 4.340 0.016 0.000 0.269 243 L C 0.665 177.397 176.870 -0.230 0.000 1.133 243 L CA -0.487 54.357 54.840 0.005 0.000 0.812 243 L CB 0.771 42.811 42.059 -0.032 0.000 1.125 243 L HN 0.342 nan 8.230 nan 0.000 0.452 244 E N 1.153 121.119 120.200 -0.389 0.000 2.502 244 E HA -0.166 4.194 4.350 0.016 0.000 0.261 244 E C 0.446 176.896 176.600 -0.250 0.000 0.974 244 E CA 0.330 56.384 56.400 -0.577 0.000 0.936 244 E CB 0.584 30.076 29.700 -0.346 0.000 0.926 244 E HN 0.390 nan 8.360 nan 0.000 0.459 245 F N 3.217 122.942 119.950 -0.375 0.000 2.171 245 F HA -0.206 4.329 4.527 0.014 0.000 0.300 245 F C 2.463 178.104 175.800 -0.265 0.000 1.090 245 F CA 2.136 59.994 58.000 -0.236 0.000 1.293 245 F CB -0.336 38.557 39.000 -0.178 0.000 1.013 245 F HN 0.577 nan 8.300 nan 0.000 0.486 246 T N -2.810 111.581 114.554 -0.271 0.000 2.951 246 T HA -0.131 4.229 4.350 0.016 0.000 0.268 246 T C 1.700 176.168 174.700 -0.387 0.000 1.073 246 T CA 1.364 63.149 62.100 -0.524 0.000 1.134 246 T CB -0.540 68.202 68.868 -0.209 0.000 0.884 246 T HN 0.418 nan 8.240 nan 0.000 0.479 247 E N 0.830 120.895 120.200 -0.225 0.000 2.106 247 E HA 0.018 4.378 4.350 0.016 0.000 0.192 247 E C 2.130 178.592 176.600 -0.230 0.000 0.984 247 E CA 0.920 57.223 56.400 -0.162 0.000 0.806 247 E CB -0.276 29.345 29.700 -0.132 0.000 0.750 247 E HN 0.446 nan 8.360 nan 0.000 0.458 248 L N 0.976 122.018 121.223 -0.303 0.000 1.994 248 L HA -0.190 4.160 4.340 0.016 0.000 0.208 248 L C 2.240 178.882 176.870 -0.381 0.000 1.071 248 L CA 1.175 55.828 54.840 -0.311 0.000 0.745 248 L CB -0.099 41.794 42.059 -0.276 0.000 0.892 248 L HN 0.144 nan 8.230 nan 0.000 0.431 249 L N -0.826 120.022 121.223 -0.626 0.000 2.191 249 L HA -0.208 4.142 4.340 0.016 0.000 0.212 249 L C 2.385 179.161 176.870 -0.157 0.000 1.103 249 L CA 1.421 55.950 54.840 -0.518 0.000 0.769 249 L CB -0.878 40.600 42.059 -0.968 0.000 0.908 249 L HN 0.328 nan 8.230 nan 0.000 0.438 250 T N 0.168 114.664 114.554 -0.096 0.000 2.821 250 T HA -0.086 4.274 4.350 0.016 0.000 0.267 250 T C 1.985 176.704 174.700 0.032 0.000 1.046 250 T CA 0.960 63.135 62.100 0.126 0.000 1.139 250 T CB -0.115 68.825 68.868 0.120 0.000 0.871 250 T HN 0.217 nan 8.240 nan 0.000 0.454 251 L N 0.815 122.005 121.223 -0.055 0.000 2.046 251 L HA -0.083 4.266 4.340 0.016 0.000 0.208 251 L C 2.628 179.486 176.870 -0.020 0.000 1.077 251 L CA 0.959 55.765 54.840 -0.058 0.000 0.747 251 L CB -0.870 41.122 42.059 -0.113 0.000 0.896 251 L HN 0.154 nan 8.230 nan 0.000 0.432 252 V N 0.035 119.931 119.914 -0.028 0.000 2.407 252 V HA -0.244 3.886 4.120 0.016 0.000 0.248 252 V C 2.230 178.382 176.094 0.096 0.000 1.055 252 V CA 1.645 63.951 62.300 0.010 0.000 1.049 252 V CB -0.740 31.064 31.823 -0.031 0.000 0.662 252 V HN 0.468 nan 8.190 nan 0.000 0.455 253 N N 0.285 119.062 118.700 0.129 0.000 2.104 253 N HA -0.199 4.551 4.740 0.016 0.000 0.190 253 N C 1.964 177.526 175.510 0.086 0.000 1.024 253 N CA 1.678 54.817 53.050 0.147 0.000 0.853 253 N CB -0.397 38.183 38.487 0.155 0.000 1.008 253 N HN 0.473 nan 8.380 nan 0.000 0.424 254 R N 0.871 121.401 120.500 0.049 0.000 2.062 254 R HA -0.040 4.310 4.340 0.016 0.000 0.231 254 R C 2.051 178.352 176.300 0.001 0.000 1.136 254 R CA 1.382 57.493 56.100 0.018 0.000 0.948 254 R CB -0.056 30.244 30.300 0.001 0.000 0.845 254 R HN -0.023 nan 8.270 nan 0.000 0.430 255 K N -0.225 120.173 120.400 -0.003 0.000 2.032 255 K HA -0.115 4.214 4.320 0.016 0.000 0.209 255 K C 1.825 178.391 176.600 -0.056 0.000 1.048 255 K CA 1.772 58.039 56.287 -0.034 0.000 0.927 255 K CB -0.241 32.243 32.500 -0.028 0.000 0.712 255 K HN 0.045 nan 8.250 nan 0.000 0.441 256 V N 0.772 120.696 119.914 0.016 0.000 2.295 256 V HA -0.239 3.891 4.120 0.016 0.000 0.246 256 V C 2.167 178.273 176.094 0.020 0.000 1.049 256 V CA 2.099 64.430 62.300 0.052 0.000 1.024 256 V CB -0.618 31.349 31.823 0.239 0.000 0.648 256 V HN 0.574 nan 8.190 nan 0.000 0.447 257 S N -0.708 115.021 115.700 0.049 0.000 2.515 257 S HA -0.164 4.316 4.470 0.016 0.000 0.231 257 S C 1.694 176.279 174.600 -0.026 0.000 0.987 257 S CA 0.973 59.199 58.200 0.043 0.000 0.936 257 S CB -0.309 62.916 63.200 0.042 0.000 0.766 257 S HN 0.705 nan 8.310 nan 0.000 0.528 258 Q N 0.211 119.968 119.800 -0.073 0.000 2.392 258 Q HA 0.236 4.586 4.340 0.016 0.000 0.203 258 Q C 0.495 176.387 176.000 -0.180 0.000 0.917 258 Q CA -0.118 55.626 55.803 -0.098 0.000 0.939 258 Q CB 0.282 28.973 28.738 -0.078 0.000 1.063 258 Q HN 0.522 nan 8.270 nan 0.000 0.516 259 R N 1.266 121.573 120.500 -0.321 0.000 2.738 259 R HA 0.146 4.496 4.340 0.016 0.000 0.268 259 R C 0.417 176.445 176.300 -0.453 0.000 1.062 259 R CA 0.425 56.174 56.100 -0.585 0.000 1.158 259 R CB 0.556 30.080 30.300 -1.293 0.000 1.046 259 R HN 0.184 nan 8.270 nan 0.000 0.493 260 R N -0.389 119.886 120.500 -0.374 0.000 3.150 260 R HA 0.504 4.854 4.340 0.016 0.000 0.236 260 R C 0.192 176.572 176.300 0.133 0.000 1.469 260 R CA -0.938 55.121 56.100 -0.069 0.000 1.045 260 R CB 0.514 30.801 30.300 -0.021 0.000 1.481 260 R HN 0.404 nan 8.270 nan 0.000 0.506 261 V N -1.359 118.673 119.914 0.197 0.000 3.054 261 V HA 0.101 4.231 4.120 0.016 0.000 0.227 261 V C 0.093 176.312 176.094 0.208 0.000 1.252 261 V CA 1.400 63.850 62.300 0.251 0.000 1.279 261 V CB -0.123 31.848 31.823 0.246 0.000 1.118 261 V HN 0.885 nan 8.190 nan 0.000 0.504 262 D N -0.137 120.389 120.400 0.210 0.000 3.006 262 D HA -0.220 4.430 4.640 0.016 0.000 0.208 262 D C 0.356 176.999 176.300 0.571 0.000 1.116 262 D CA 1.913 56.103 54.000 0.316 0.000 0.998 262 D CB -1.222 39.898 40.800 0.533 0.000 1.124 262 D HN 0.752 nan 8.370 nan 0.000 0.413 263 F N -2.821 117.168 119.950 0.065 0.000 2.825 263 F HA 0.446 4.983 4.527 0.016 0.000 0.322 263 F C 0.953 176.791 175.800 0.062 0.000 1.127 263 F CA -0.936 57.098 58.000 0.056 0.000 1.164 263 F CB -0.769 38.259 39.000 0.047 0.000 1.101 263 F HN 0.101 nan 8.300 nan 0.000 0.529 264 C N -0.434 118.867 119.300 0.002 0.000 3.865 264 C HA 0.371 4.841 4.460 0.016 0.000 0.297 264 C C 0.771 175.771 174.990 0.017 0.000 1.758 264 C CA -0.368 58.622 59.018 -0.046 0.000 1.778 264 C CB -0.243 27.382 27.740 -0.192 0.000 3.158 264 C HN 0.088 nan 8.230 nan 0.000 0.598 265 K N 1.701 122.136 120.400 0.059 0.000 2.240 265 K HA 0.453 4.783 4.320 0.016 0.000 0.237 265 K C -0.072 176.559 176.600 0.051 0.000 1.027 265 K CA 0.063 56.390 56.287 0.066 0.000 0.937 265 K CB 0.793 33.340 32.500 0.077 0.000 1.171 265 K HN 0.065 nan 8.250 nan 0.000 0.479 266 D N -0.663 119.767 120.400 0.049 0.000 2.567 266 D HA 0.184 4.834 4.640 0.016 0.000 0.268 266 D C -1.718 174.598 176.300 0.026 0.000 1.448 266 D CA -0.225 53.794 54.000 0.032 0.000 0.811 266 D CB 0.367 41.178 40.800 0.018 0.000 1.192 266 D HN 0.492 nan 8.370 nan 0.000 0.488 267 P HA 0.175 nan 4.420 nan 0.000 0.491 267 P C 0.871 178.193 177.300 0.036 0.000 1.114 267 P CA 0.128 63.249 63.100 0.034 0.000 2.071 267 P CB 0.293 32.009 31.700 0.028 0.000 1.292 268 S N 0.252 115.971 115.700 0.033 0.000 2.650 268 S HA 0.326 4.806 4.470 0.016 0.000 0.219 268 S C 1.665 176.280 174.600 0.026 0.000 0.960 268 S CA 0.427 58.642 58.200 0.024 0.000 0.925 268 S CB -0.518 62.695 63.200 0.022 0.000 0.775 268 S HN 0.219 nan 8.310 nan 0.000 0.525 269 A N 1.007 123.853 122.820 0.044 0.000 2.208 269 A HA 0.415 4.745 4.320 0.016 0.000 0.209 269 A C 0.761 178.333 177.584 -0.021 0.000 1.161 269 A CA -0.251 51.801 52.037 0.025 0.000 0.782 269 A CB -0.461 18.613 19.000 0.123 0.000 0.816 269 A HN 0.616 nan 8.150 nan 0.000 0.477 270 I N 0.047 120.624 120.570 0.012 0.000 2.618 270 I HA 0.248 4.428 4.170 0.016 0.000 0.284 270 I C 1.616 177.743 176.117 0.017 0.000 1.146 270 I CA 1.231 62.541 61.300 0.016 0.000 1.425 270 I CB 0.552 38.569 38.000 0.027 0.000 1.383 270 I HN 0.454 nan 8.210 nan 0.000 0.562 271 G N 4.771 113.582 108.800 0.017 0.000 2.184 271 G HA2 -0.273 3.697 3.960 0.016 0.000 0.264 271 G HA3 -0.273 3.697 3.960 0.016 0.000 0.264 271 G C 0.407 175.345 174.900 0.065 0.000 0.975 271 G CA -0.196 44.924 45.100 0.034 0.000 0.642 271 G HN 0.573 nan 8.290 nan 0.000 0.536 272 K N 0.729 121.149 120.400 0.033 0.000 2.218 272 K HA 0.465 4.795 4.320 0.016 0.000 0.276 272 K C 0.244 176.903 176.600 0.099 0.000 1.022 272 K CA -0.052 56.317 56.287 0.136 0.000 0.946 272 K CB 0.779 33.187 32.500 -0.154 0.000 1.000 272 K HN 0.235 nan 8.250 nan 0.000 0.468 273 K N 2.041 122.673 120.400 0.387 0.000 2.259 273 K HA 0.157 4.486 4.320 0.016 0.000 0.249 273 K C -0.617 176.213 176.600 0.384 0.000 0.942 273 K CA -0.774 55.634 56.287 0.203 0.000 0.816 273 K CB 2.065 34.612 32.500 0.078 0.000 1.155 273 K HN 0.453 nan 8.250 nan 0.000 0.428 274 Q N 2.186 122.218 119.800 0.387 0.000 2.295 274 Q HA 0.231 4.580 4.340 0.016 0.000 0.259 274 Q C -1.243 174.930 176.000 0.288 0.000 0.976 274 Q CA -0.438 55.648 55.803 0.471 0.000 0.923 274 Q CB 0.781 29.891 28.738 0.620 0.000 1.185 274 Q HN 0.322 nan 8.270 nan 0.000 0.410 275 V N 7.400 127.449 119.914 0.224 0.000 2.376 275 V HA 0.412 4.542 4.120 0.016 0.000 0.287 275 V C -2.237 173.931 176.094 0.123 0.000 1.015 275 V CA -1.735 60.643 62.300 0.130 0.000 0.834 275 V CB 1.217 33.065 31.823 0.042 0.000 1.001 275 V HN 0.831 nan 8.190 nan 0.000 0.428 276 P HA 0.613 nan 4.420 nan 0.000 0.279 276 P C -0.629 176.751 177.300 0.134 0.000 1.282 276 P CA -0.374 62.797 63.100 0.118 0.000 0.788 276 P CB 0.888 32.710 31.700 0.203 0.000 1.139 277 C N -1.238 118.169 119.300 0.180 0.000 3.321 277 C HA 0.884 5.354 4.460 0.016 0.000 0.329 277 C C -1.726 173.459 174.990 0.326 0.000 1.394 277 C CA -0.982 58.134 59.018 0.164 0.000 1.291 277 C CB 0.317 28.084 27.740 0.046 0.000 1.606 277 C HN 0.609 nan 8.230 nan 0.000 0.463 278 F N 0.172 120.214 119.950 0.154 0.000 2.599 278 F HA 0.931 5.466 4.527 0.014 0.000 0.311 278 F C -0.386 175.515 175.800 0.168 0.000 1.076 278 F CA -0.614 57.483 58.000 0.162 0.000 0.937 278 F CB 1.516 40.578 39.000 0.104 0.000 1.282 278 F HN 1.104 nan 8.300 nan 0.000 0.460 279 A N 1.817 124.845 122.820 0.346 0.000 2.332 279 A HA 0.649 4.979 4.320 0.016 0.000 0.300 279 A C -0.969 176.794 177.584 0.298 0.000 1.153 279 A CA -0.590 51.586 52.037 0.232 0.000 0.764 279 A CB 1.018 20.160 19.000 0.236 0.000 1.174 279 A HN 0.950 nan 8.150 nan 0.000 0.467 280 S N 2.585 118.447 115.700 0.269 0.000 2.456 280 S HA 0.582 5.062 4.470 0.016 0.000 0.316 280 S C 0.191 174.925 174.600 0.225 0.000 1.089 280 S CA -0.504 57.873 58.200 0.295 0.000 1.101 280 S CB 0.323 63.728 63.200 0.343 0.000 0.995 280 S HN 0.596 nan 8.310 nan 0.000 0.468 281 M N 5.229 124.975 119.600 0.243 0.000 2.673 281 M HA 0.325 4.815 4.480 0.016 0.000 0.334 281 M C -0.541 175.907 176.300 0.246 0.000 1.211 281 M CA -0.110 55.321 55.300 0.219 0.000 0.962 281 M CB 0.192 32.921 32.600 0.215 0.000 1.343 281 M HN 0.408 nan 8.290 nan 0.000 0.511 282 L N 0.240 121.620 121.223 0.262 0.000 2.473 282 L HA 0.180 4.530 4.340 0.016 0.000 0.268 282 L C 1.383 178.402 176.870 0.248 0.000 1.215 282 L CA 0.163 55.197 54.840 0.324 0.000 0.823 282 L CB 0.537 42.806 42.059 0.351 0.000 1.099 282 L HN 0.365 nan 8.230 nan 0.000 0.483 283 T N -2.909 111.773 114.554 0.214 0.000 3.043 283 T HA 0.307 4.666 4.350 0.016 0.000 0.272 283 T C 0.272 174.904 174.700 -0.114 0.000 0.990 283 T CA -0.350 61.784 62.100 0.057 0.000 0.897 283 T CB 0.280 69.171 68.868 0.038 0.000 1.111 283 T HN 0.521 nan 8.240 nan 0.000 0.529 284 K N 0.546 120.809 120.400 -0.228 0.000 2.495 284 K HA 0.559 4.889 4.320 0.016 0.000 0.268 284 K C -1.060 175.503 176.600 -0.061 0.000 1.008 284 K CA -1.073 55.006 56.287 -0.347 0.000 0.882 284 K CB 2.127 34.078 32.500 -0.916 0.000 1.443 284 K HN -0.058 nan 8.250 nan 0.000 0.447 285 K N 0.888 121.274 120.400 -0.023 0.000 2.202 285 K HA 0.296 4.626 4.320 0.016 0.000 0.264 285 K C -0.814 175.875 176.600 0.148 0.000 1.010 285 K CA -0.521 55.809 56.287 0.072 0.000 0.940 285 K CB 0.423 32.984 32.500 0.102 0.000 0.983 285 K HN 0.220 nan 8.250 nan 0.000 0.475 286 L N 2.629 123.871 121.223 0.031 0.000 2.376 286 L HA 0.354 4.703 4.340 0.016 0.000 0.275 286 L C -1.591 175.009 176.870 -0.450 0.000 0.987 286 L CA -0.224 54.555 54.840 -0.101 0.000 0.828 286 L CB 1.191 43.167 42.059 -0.138 0.000 1.249 286 L HN 0.607 nan 8.230 nan 0.000 0.409 287 H N 4.310 123.087 119.070 -0.489 0.000 2.637 287 H HA 0.540 5.105 4.556 0.016 0.000 0.363 287 H C -1.068 173.776 175.328 -0.807 0.000 1.131 287 H CA -0.168 55.458 56.048 -0.703 0.000 1.183 287 H CB 1.640 30.837 29.762 -0.942 0.000 1.637 287 H HN 0.461 nan 8.280 nan 0.000 0.531 288 F N 2.353 122.160 119.950 -0.237 0.000 2.848 288 F HA 0.258 4.795 4.527 0.016 0.000 0.321 288 F C -0.541 175.211 175.800 -0.079 0.000 1.281 288 F CA -0.870 57.056 58.000 -0.123 0.000 1.209 288 F CB -0.644 38.324 39.000 -0.055 0.000 1.152 288 F HN 0.360 nan 8.300 nan 0.000 0.521 289 F N 1.573 121.640 119.950 0.196 0.000 2.602 289 F HA 0.187 4.723 4.527 0.017 0.000 0.367 289 F C -1.455 174.403 175.800 0.096 0.000 1.126 289 F CA -2.501 55.574 58.000 0.125 0.000 1.321 289 F CB -0.471 38.566 39.000 0.061 0.000 1.094 289 F HN 0.057 nan 8.300 nan 0.000 0.594 290 P HA -0.049 nan 4.420 nan 0.000 0.260 290 P C -0.708 176.665 177.300 0.121 0.000 1.172 290 P CA 0.227 63.416 63.100 0.149 0.000 0.760 290 P CB 0.223 31.989 31.700 0.110 0.000 0.773 291 K N 1.435 121.883 120.400 0.079 0.000 2.270 291 K HA 0.221 4.551 4.320 0.016 0.000 0.276 291 K C 0.545 177.166 176.600 0.035 0.000 1.023 291 K CA -0.264 56.057 56.287 0.056 0.000 0.955 291 K CB 0.587 33.105 32.500 0.030 0.000 0.975 291 K HN 0.225 nan 8.250 nan 0.000 0.471 292 S N 2.866 118.582 115.700 0.027 0.000 3.729 292 S HA 0.039 4.519 4.470 0.016 0.000 0.235 292 S C -0.196 174.409 174.600 0.008 0.000 1.367 292 S CA -0.647 57.561 58.200 0.013 0.000 0.907 292 S CB -0.684 62.519 63.200 0.004 0.000 1.471 292 S HN 0.571 nan 8.310 nan 0.000 0.476 293 N N 0.000 118.705 118.700 0.008 0.000 1.763 293 N HA 0.000 4.750 4.740 0.016 0.000 0.220 293 N CA 0.000 53.053 53.050 0.005 0.000 0.885 293 N CB 0.000 38.489 38.487 0.004 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667