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 1oco_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTHQTHAYHM VNPSPWPLTG ALSALLMTSG LTMWFHFNSM TLLMIGLTTN DATA SEQUENCE MLTMYQWWRD VIRESTFQGH HTPAVQKGLR YGMILFIISE VLFFTGFFWA DATA SEQUENCE FYHSSLAPTP ELGGCWPPTG IHPLNPLEVP LLNTSVLLAS GVSITWAHHS DATA SEQUENCE LMEGDRKHML QALFITITLG VYFTLLQASE YYEAPFTISD GVYGSTFFVA DATA SEQUENCE TGFHGLHVII GSTFLIVCFF RQLKFHFTSN HHFGFEAGAW YWHFVDVVWL DATA SEQUENCE FLYVSIYWWG S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 T N -1.240 113.337 114.554 0.039 0.000 13.132 2 T HA -0.281 4.069 4.350 -0.000 0.000 0.419 2 T C -0.063 174.688 174.700 0.085 0.000 1.442 2 T CA 2.133 64.266 62.100 0.055 0.000 2.366 2 T CB -1.671 67.232 68.868 0.058 0.000 2.813 2 T HN 1.005 nan 8.240 nan 0.000 0.650 3 H N 4.533 123.593 119.070 -0.016 0.000 2.489 3 H HA 0.557 5.113 4.556 -0.000 0.000 0.322 3 H C 0.147 175.439 175.328 -0.061 0.000 1.091 3 H CA -0.416 55.614 56.048 -0.030 0.000 1.291 3 H CB 0.724 30.471 29.762 -0.025 0.000 1.436 3 H HN 0.698 nan 8.280 nan 0.000 0.480 4 Q N 2.165 121.645 119.800 -0.533 0.000 2.293 4 Q HA 0.245 4.585 4.340 -0.000 0.000 0.251 4 Q C -0.128 175.523 176.000 -0.582 0.000 0.930 4 Q CA -0.243 55.237 55.803 -0.539 0.000 0.893 4 Q CB 1.086 29.422 28.738 -0.669 0.000 1.215 4 Q HN 0.730 nan 8.270 nan 0.000 0.425 5 T N -1.461 112.865 114.554 -0.380 0.000 3.228 5 T HA 0.188 4.538 4.350 -0.000 0.000 0.278 5 T C -0.507 174.108 174.700 -0.142 0.000 1.014 5 T CA -0.347 61.619 62.100 -0.223 0.000 0.904 5 T CB -0.462 68.351 68.868 -0.091 0.000 1.110 5 T HN 0.808 nan 8.240 nan 0.000 0.541 6 H N -0.923 118.102 119.070 -0.075 0.000 2.533 6 H HA 0.798 5.354 4.556 -0.000 0.000 0.343 6 H C 0.592 175.807 175.328 -0.189 0.000 1.160 6 H CA -1.169 54.823 56.048 -0.093 0.000 1.218 6 H CB 1.299 31.076 29.762 0.025 0.000 1.566 6 H HN 0.012 nan 8.280 nan 0.000 0.522 7 A N 1.848 124.568 122.820 -0.167 0.000 2.359 7 A HA 0.152 4.473 4.320 -0.000 0.000 0.240 7 A C -0.695 176.726 177.584 -0.271 0.000 1.306 7 A CA -0.266 51.639 52.037 -0.221 0.000 0.898 7 A CB -1.227 17.626 19.000 -0.245 0.000 0.956 7 A HN 0.518 nan 8.150 nan 0.000 0.497 8 Y N -0.866 119.658 120.300 0.374 0.000 2.376 8 Y HA 0.436 4.987 4.550 -0.000 0.000 0.325 8 Y C 0.653 176.731 175.900 0.297 0.000 1.199 8 Y CA -1.319 56.911 58.100 0.216 0.000 1.206 8 Y CB 0.441 38.858 38.460 -0.071 0.000 1.229 8 Y HN 0.353 nan 8.280 nan 0.000 0.480 9 H N 3.713 122.951 119.070 0.280 0.000 2.604 9 H HA 0.331 4.887 4.556 -0.000 0.000 0.306 9 H C -1.028 174.347 175.328 0.078 0.000 1.075 9 H CA -1.081 55.046 56.048 0.132 0.000 1.357 9 H CB 0.508 30.333 29.762 0.105 0.000 1.426 9 H HN 0.409 nan 8.280 nan 0.000 0.470 10 M N 7.122 126.903 119.600 0.303 0.000 2.152 10 M HA 0.104 4.584 4.480 -0.000 0.000 0.354 10 M C -0.093 176.190 176.300 -0.028 0.000 1.173 10 M CA -0.909 54.446 55.300 0.093 0.000 1.110 10 M CB 0.456 33.133 32.600 0.129 0.000 1.366 10 M HN 0.385 nan 8.290 nan 0.000 0.415 11 V N 5.016 124.783 119.914 -0.245 0.000 2.637 11 V HA 0.206 4.326 4.120 -0.000 0.000 0.296 11 V C 0.395 176.408 176.094 -0.135 0.000 1.046 11 V CA -0.281 61.851 62.300 -0.280 0.000 1.066 11 V CB 0.225 31.809 31.823 -0.398 0.000 0.968 11 V HN 0.893 nan 8.190 nan 0.000 0.483 12 N N 5.537 124.184 118.700 -0.089 0.000 2.479 12 N HA 0.265 5.005 4.740 -0.000 0.000 0.257 12 N C -2.616 172.811 175.510 -0.137 0.000 1.232 12 N CA -0.872 52.130 53.050 -0.081 0.000 0.920 12 N CB 0.109 38.563 38.487 -0.055 0.000 1.105 12 N HN 0.626 nan 8.380 nan 0.000 0.444 13 P HA -0.032 nan 4.420 nan 0.000 0.262 13 P C -0.967 176.175 177.300 -0.263 0.000 1.182 13 P CA 0.572 63.563 63.100 -0.181 0.000 0.761 13 P CB 0.602 32.213 31.700 -0.149 0.000 0.795 14 S N 3.147 118.637 115.700 -0.349 0.000 2.500 14 S HA 0.479 4.949 4.470 -0.000 0.000 0.301 14 S C -1.741 172.483 174.600 -0.626 0.000 1.092 14 S CA -1.477 56.391 58.200 -0.554 0.000 1.030 14 S CB 0.972 63.833 63.200 -0.566 0.000 1.031 14 S HN 0.328 nan 8.310 nan 0.000 0.483 15 P HA 0.114 nan 4.420 nan 0.000 0.249 15 P C 0.628 177.676 177.300 -0.420 0.000 1.229 15 P CA 0.086 62.793 63.100 -0.655 0.000 0.788 15 P CB -0.019 31.242 31.700 -0.732 0.000 1.072 16 W N 0.999 122.127 121.300 -0.287 0.000 2.363 16 W HA -0.037 4.623 4.660 -0.000 0.000 0.296 16 W C -0.679 175.719 176.519 -0.202 0.000 1.212 16 W CA 0.043 57.218 57.345 -0.284 0.000 1.260 16 W CB -2.114 27.060 29.460 -0.476 0.000 1.131 16 W HN 0.148 nan 8.180 nan 0.000 0.530 17 P HA -0.182 nan 4.420 nan 0.000 0.217 17 P C 1.887 179.246 177.300 0.099 0.000 1.151 17 P CA 1.351 64.484 63.100 0.055 0.000 0.828 17 P CB -0.182 31.475 31.700 -0.073 0.000 0.788 18 L N -1.028 120.212 121.223 0.029 0.000 1.994 18 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 18 L C 2.193 179.115 176.870 0.087 0.000 1.071 18 L CA 2.003 56.864 54.840 0.037 0.000 0.745 18 L CB -1.121 40.931 42.059 -0.011 0.000 0.892 18 L HN 0.020 nan 8.230 nan 0.000 0.431 19 T N -0.880 113.755 114.554 0.134 0.000 2.897 19 T HA -0.112 4.238 4.350 -0.000 0.000 0.271 19 T C 1.381 176.181 174.700 0.167 0.000 1.084 19 T CA 1.230 63.440 62.100 0.184 0.000 1.123 19 T CB -0.185 68.891 68.868 0.346 0.000 0.865 19 T HN 0.623 nan 8.240 nan 0.000 0.496 20 G N -0.361 108.554 108.800 0.191 0.000 2.595 20 G HA2 0.281 4.241 3.960 -0.000 0.000 0.213 20 G HA3 0.281 4.241 3.960 -0.000 0.000 0.213 20 G C 1.720 176.685 174.900 0.109 0.000 1.141 20 G CA 0.668 45.861 45.100 0.155 0.000 0.806 20 G HN 0.512 nan 8.290 nan 0.000 0.530 21 A N 0.906 123.792 122.820 0.111 0.000 1.855 21 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 21 A C 2.263 179.886 177.584 0.065 0.000 1.191 21 A CA 1.089 53.174 52.037 0.081 0.000 0.613 21 A CB -0.481 18.562 19.000 0.071 0.000 0.829 21 A HN 0.251 nan 8.150 nan 0.000 0.442 22 L N 0.021 121.282 121.223 0.064 0.000 2.079 22 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 22 L C 2.753 179.654 176.870 0.052 0.000 1.081 22 L CA 1.991 56.863 54.840 0.054 0.000 0.752 22 L CB -1.294 40.797 42.059 0.054 0.000 0.896 22 L HN 0.392 nan 8.230 nan 0.000 0.433 23 S N -0.993 114.742 115.700 0.058 0.000 2.359 23 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 23 S C 2.073 176.697 174.600 0.040 0.000 1.035 23 S CA 1.327 59.554 58.200 0.045 0.000 1.018 23 S CB -0.152 63.074 63.200 0.044 0.000 0.876 23 S HN 0.545 nan 8.310 nan 0.000 0.448 24 A N 0.709 123.557 122.820 0.046 0.000 1.969 24 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 24 A C 2.072 179.687 177.584 0.050 0.000 1.169 24 A CA 1.357 53.422 52.037 0.048 0.000 0.635 24 A CB -0.610 18.421 19.000 0.053 0.000 0.810 24 A HN 0.515 nan 8.150 nan 0.000 0.445 25 L N -0.723 120.530 121.223 0.049 0.000 2.017 25 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 25 L C 2.104 179.001 176.870 0.046 0.000 1.073 25 L CA 1.728 56.598 54.840 0.049 0.000 0.745 25 L CB -0.508 41.577 42.059 0.044 0.000 0.894 25 L HN 0.241 nan 8.230 nan 0.000 0.432 26 L N -0.862 120.384 121.223 0.039 0.000 2.046 26 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 26 L C 2.525 179.412 176.870 0.028 0.000 1.077 26 L CA 2.078 56.938 54.840 0.032 0.000 0.747 26 L CB -0.774 41.300 42.059 0.026 0.000 0.896 26 L HN 0.307 nan 8.230 nan 0.000 0.432 27 M N -1.403 118.213 119.600 0.026 0.000 2.132 27 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 27 M C 2.228 178.544 176.300 0.027 0.000 1.065 27 M CA 2.133 57.443 55.300 0.016 0.000 1.122 27 M CB -0.626 31.986 32.600 0.021 0.000 1.365 27 M HN 0.492 nan 8.290 nan 0.000 0.411 28 T N -1.694 112.890 114.554 0.050 0.000 2.732 28 T HA -0.092 4.258 4.350 -0.000 0.000 0.261 28 T C 1.897 176.642 174.700 0.075 0.000 1.040 28 T CA 1.549 63.690 62.100 0.068 0.000 1.145 28 T CB -0.870 68.049 68.868 0.085 0.000 0.866 28 T HN 0.463 nan 8.240 nan 0.000 0.427 29 S N 1.751 117.497 115.700 0.076 0.000 2.419 29 S HA 0.085 4.555 4.470 -0.000 0.000 0.233 29 S C 2.408 177.066 174.600 0.098 0.000 1.016 29 S CA 0.964 59.220 58.200 0.094 0.000 0.974 29 S CB -1.358 61.889 63.200 0.078 0.000 0.786 29 S HN 0.678 nan 8.310 nan 0.000 0.492 30 G N 1.306 110.144 108.800 0.063 0.000 2.422 30 G HA2 0.037 3.997 3.960 -0.000 0.000 0.218 30 G HA3 0.037 3.997 3.960 -0.000 0.000 0.218 30 G C 1.390 176.320 174.900 0.050 0.000 1.140 30 G CA 0.576 45.708 45.100 0.053 0.000 0.775 30 G HN 0.508 nan 8.290 nan 0.000 0.545 31 L N 0.556 121.780 121.223 0.002 0.000 2.313 31 L HA -0.003 4.337 4.340 -0.000 0.000 0.214 31 L C 2.897 179.698 176.870 -0.115 0.000 1.119 31 L CA 1.076 55.841 54.840 -0.126 0.000 0.809 31 L CB -0.088 41.860 42.059 -0.185 0.000 0.933 31 L HN 0.201 nan 8.230 nan 0.000 0.449 32 T N -1.007 113.616 114.554 0.114 0.000 2.896 32 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 32 T C 1.959 176.901 174.700 0.404 0.000 1.050 32 T CA 0.711 62.997 62.100 0.310 0.000 1.140 32 T CB 0.029 69.069 68.868 0.286 0.000 0.877 32 T HN 0.096 nan 8.240 nan 0.000 0.457 33 M N -0.147 119.665 119.600 0.353 0.000 2.132 33 M HA 0.009 4.489 4.480 -0.000 0.000 0.263 33 M C 2.036 178.582 176.300 0.410 0.000 1.065 33 M CA 1.178 56.758 55.300 0.466 0.000 1.122 33 M CB -1.010 31.777 32.600 0.313 0.000 1.365 33 M HN 0.419 nan 8.290 nan 0.000 0.411 34 W N 0.856 122.200 121.300 0.073 0.000 2.380 34 W HA -0.195 4.465 4.660 -0.000 0.000 0.317 34 W C 1.974 178.546 176.519 0.090 0.000 1.196 34 W CA 1.280 58.641 57.345 0.027 0.000 1.307 34 W CB -0.845 28.555 29.460 -0.100 0.000 1.157 34 W HN 0.082 nan 8.180 nan 0.000 0.483 35 F N -0.331 119.581 119.950 -0.063 0.000 2.250 35 F HA -0.215 4.312 4.527 -0.000 0.000 0.301 35 F C 2.466 177.871 175.800 -0.657 0.000 1.077 35 F CA 1.916 59.640 58.000 -0.460 0.000 1.348 35 F CB -1.246 37.519 39.000 -0.392 0.000 1.040 35 F HN 0.168 nan 8.300 nan 0.000 0.509 36 H N -3.890 115.105 119.070 -0.126 0.000 2.657 36 H HA 0.156 4.712 4.556 -0.000 0.000 0.262 36 H C 0.894 175.781 175.328 -0.735 0.000 0.965 36 H CA 0.460 56.181 56.048 -0.545 0.000 1.184 36 H CB -0.081 29.129 29.762 -0.921 0.000 1.443 36 H HN 0.138 nan 8.280 nan 0.000 0.462 37 F N 0.924 120.996 119.950 0.204 0.000 2.684 37 F HA 0.232 4.759 4.527 -0.000 0.000 0.298 37 F C 0.609 176.485 175.800 0.127 0.000 1.120 37 F CA -0.532 57.551 58.000 0.139 0.000 1.332 37 F CB -0.600 38.475 39.000 0.126 0.000 0.986 37 F HN -0.059 nan 8.300 nan 0.000 0.524 38 N N 1.417 120.212 118.700 0.159 0.000 2.700 38 N HA -0.252 4.488 4.740 -0.000 0.000 0.265 38 N C -0.319 175.360 175.510 0.281 0.000 0.975 38 N CA 0.591 53.743 53.050 0.171 0.000 0.800 38 N CB -0.346 38.190 38.487 0.082 0.000 0.908 38 N HN 0.269 nan 8.380 nan 0.000 0.551 39 S N 0.099 116.005 115.700 0.343 0.000 2.526 39 S HA 0.578 5.048 4.470 -0.000 0.000 0.293 39 S C 0.583 175.330 174.600 0.244 0.000 1.092 39 S CA -0.802 57.556 58.200 0.264 0.000 0.980 39 S CB 1.382 64.708 63.200 0.210 0.000 1.048 39 S HN 0.288 nan 8.310 nan 0.000 0.483 40 M N 2.387 122.057 119.600 0.117 0.000 2.292 40 M HA 0.059 4.539 4.480 -0.000 0.000 0.286 40 M C 2.015 178.296 176.300 -0.031 0.000 1.002 40 M CA 0.343 55.626 55.300 -0.029 0.000 1.029 40 M CB -0.194 32.316 32.600 -0.151 0.000 1.537 40 M HN 0.891 nan 8.290 nan 0.000 0.543 41 T N 0.214 114.777 114.554 0.014 0.000 2.699 41 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 41 T C 1.683 176.384 174.700 0.000 0.000 1.036 41 T CA 1.129 63.232 62.100 0.005 0.000 1.147 41 T CB -0.408 68.472 68.868 0.020 0.000 0.862 41 T HN 0.219 nan 8.240 nan 0.000 0.446 42 L N 0.768 122.002 121.223 0.018 0.000 2.027 42 L HA 0.232 4.572 4.340 -0.000 0.000 0.206 42 L C 2.443 179.308 176.870 -0.007 0.000 1.074 42 L CA 1.478 56.328 54.840 0.017 0.000 0.745 42 L CB -1.303 40.781 42.059 0.042 0.000 0.898 42 L HN 0.377 nan 8.230 nan 0.000 0.433 43 L N -1.168 120.036 121.223 -0.033 0.000 2.079 43 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 43 L C 2.259 179.077 176.870 -0.086 0.000 1.081 43 L CA 1.727 56.520 54.840 -0.079 0.000 0.752 43 L CB -0.453 41.503 42.059 -0.172 0.000 0.896 43 L HN 0.226 nan 8.230 nan 0.000 0.433 44 M N -0.791 118.758 119.600 -0.084 0.000 2.132 44 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 44 M C 2.388 178.663 176.300 -0.041 0.000 1.065 44 M CA 1.648 56.905 55.300 -0.071 0.000 1.122 44 M CB -1.090 31.472 32.600 -0.063 0.000 1.365 44 M HN 0.284 nan 8.290 nan 0.000 0.411 45 I N -0.289 120.267 120.570 -0.025 0.000 2.179 45 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 45 I C 2.567 178.680 176.117 -0.007 0.000 1.088 45 I CA 1.373 62.667 61.300 -0.010 0.000 1.357 45 I CB -1.064 36.937 38.000 0.001 0.000 1.051 45 I HN 0.323 nan 8.210 nan 0.000 0.409 46 G N 1.238 110.033 108.800 -0.008 0.000 2.446 46 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 46 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 46 G C 1.726 176.622 174.900 -0.007 0.000 1.168 46 G CA 0.596 45.695 45.100 -0.001 0.000 0.771 46 G HN 0.266 nan 8.290 nan 0.000 0.551 47 L N 0.506 121.715 121.223 -0.022 0.000 2.131 47 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 47 L C 3.205 180.064 176.870 -0.018 0.000 1.092 47 L CA 1.526 56.352 54.840 -0.023 0.000 0.759 47 L CB -0.600 41.434 42.059 -0.041 0.000 0.903 47 L HN 0.216 nan 8.230 nan 0.000 0.435 48 T N -1.401 113.141 114.554 -0.019 0.000 2.668 48 T HA -0.186 4.164 4.350 -0.000 0.000 0.262 48 T C 1.932 176.625 174.700 -0.011 0.000 1.045 48 T CA 1.987 64.077 62.100 -0.017 0.000 1.152 48 T CB -0.544 68.314 68.868 -0.016 0.000 0.864 48 T HN 0.537 nan 8.240 nan 0.000 0.419 49 T N 1.271 115.826 114.554 0.001 0.000 2.849 49 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 49 T C 1.851 176.552 174.700 0.002 0.000 1.066 49 T CA 1.252 63.359 62.100 0.012 0.000 1.130 49 T CB -0.516 68.370 68.868 0.031 0.000 0.864 49 T HN 0.302 nan 8.240 nan 0.000 0.481 50 N N 0.807 119.505 118.700 -0.004 0.000 2.106 50 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 50 N C 1.975 177.466 175.510 -0.032 0.000 1.029 50 N CA 1.533 54.574 53.050 -0.015 0.000 0.848 50 N CB -0.180 38.303 38.487 -0.006 0.000 1.007 50 N HN 0.331 nan 8.380 nan 0.000 0.423 51 M N 0.935 120.525 119.600 -0.017 0.000 2.117 51 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 51 M C 2.379 178.674 176.300 -0.009 0.000 1.065 51 M CA 0.846 56.144 55.300 -0.004 0.000 1.114 51 M CB -1.202 31.394 32.600 -0.008 0.000 1.361 51 M HN 0.153 nan 8.290 nan 0.000 0.408 52 L N -0.370 120.834 121.223 -0.031 0.000 2.042 52 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 52 L C 2.531 179.299 176.870 -0.169 0.000 1.076 52 L CA 1.394 56.206 54.840 -0.046 0.000 0.749 52 L CB -1.035 41.003 42.059 -0.036 0.000 0.893 52 L HN 0.326 nan 8.230 nan 0.000 0.432 53 T N -0.602 113.842 114.554 -0.183 0.000 2.701 53 T HA -0.186 4.164 4.350 -0.000 0.000 0.263 53 T C 1.917 176.408 174.700 -0.348 0.000 1.040 53 T CA 1.389 63.316 62.100 -0.288 0.000 1.147 53 T CB -0.202 68.627 68.868 -0.064 0.000 0.865 53 T HN 0.208 nan 8.240 nan 0.000 0.426 54 M N -0.042 119.383 119.600 -0.291 0.000 2.202 54 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 54 M C 2.191 178.364 176.300 -0.212 0.000 1.063 54 M CA 1.600 56.613 55.300 -0.479 0.000 1.097 54 M CB -0.426 32.042 32.600 -0.219 0.000 1.382 54 M HN 0.302 nan 8.290 nan 0.000 0.413 55 Y N 1.389 121.586 120.300 -0.171 0.000 2.114 55 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 55 Y C 2.225 178.049 175.900 -0.127 0.000 1.143 55 Y CA 1.877 59.931 58.100 -0.076 0.000 1.135 55 Y CB -0.499 37.906 38.460 -0.091 0.000 0.980 55 Y HN 0.250 nan 8.280 nan 0.000 0.499 56 Q N -1.279 118.149 119.800 -0.619 0.000 2.123 56 Q HA -0.195 4.145 4.340 -0.000 0.000 0.199 56 Q C 2.107 177.776 176.000 -0.552 0.000 0.966 56 Q CA 1.220 56.565 55.803 -0.763 0.000 0.845 56 Q CB -0.609 27.494 28.738 -1.057 0.000 0.907 56 Q HN 0.627 nan 8.270 nan 0.000 0.439 57 W N 0.710 121.505 121.300 -0.841 0.000 2.354 57 W HA -0.184 4.476 4.660 -0.000 0.000 0.315 57 W C 1.290 177.620 176.519 -0.315 0.000 1.206 57 W CA 1.025 58.057 57.345 -0.522 0.000 1.290 57 W CB -0.504 28.563 29.460 -0.655 0.000 1.152 57 W HN 0.278 nan 8.180 nan 0.000 0.489 58 W N 0.917 122.271 121.300 0.090 0.000 2.425 58 W HA -0.081 4.579 4.660 -0.000 0.000 0.277 58 W C 2.515 179.021 176.519 -0.021 0.000 1.231 58 W CA 1.323 58.678 57.345 0.017 0.000 1.248 58 W CB -1.232 28.173 29.460 -0.093 0.000 1.117 58 W HN 0.048 nan 8.180 nan 0.000 0.568 59 R N 0.955 121.467 120.500 0.021 0.000 2.070 59 R HA -0.164 4.176 4.340 -0.000 0.000 0.233 59 R C 1.614 177.939 176.300 0.043 0.000 1.137 59 R CA 2.237 58.291 56.100 -0.075 0.000 0.945 59 R CB -0.477 29.608 30.300 -0.358 0.000 0.845 59 R HN -0.068 nan 8.270 nan 0.000 0.430 60 D N 0.244 120.696 120.400 0.087 0.000 2.104 60 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 60 D C 2.014 178.416 176.300 0.170 0.000 0.994 60 D CA 1.343 55.431 54.000 0.146 0.000 0.830 60 D CB -0.371 40.539 40.800 0.183 0.000 0.959 60 D HN 0.117 nan 8.370 nan 0.000 0.452 61 V N 1.072 121.134 119.914 0.246 0.000 2.453 61 V HA -0.243 3.877 4.120 -0.000 0.000 0.252 61 V C 2.410 178.582 176.094 0.130 0.000 1.068 61 V CA 1.221 63.696 62.300 0.292 0.000 1.070 61 V CB -0.448 31.642 31.823 0.444 0.000 0.664 61 V HN 0.197 nan 8.190 nan 0.000 0.461 62 I N -0.819 119.780 120.570 0.049 0.000 2.333 62 I HA -0.148 4.022 4.170 -0.000 0.000 0.246 62 I C 2.720 178.620 176.117 -0.362 0.000 1.106 62 I CA 1.209 62.410 61.300 -0.166 0.000 1.411 62 I CB -0.428 37.478 38.000 -0.157 0.000 1.082 62 I HN 0.138 nan 8.210 nan 0.000 0.420 63 R N 0.993 121.400 120.500 -0.154 0.000 2.096 63 R HA -0.223 4.117 4.340 -0.000 0.000 0.240 63 R C 2.077 178.389 176.300 0.020 0.000 1.139 63 R CA 1.939 58.042 56.100 0.005 0.000 0.952 63 R CB -0.452 29.956 30.300 0.181 0.000 0.854 63 R HN 0.531 nan 8.270 nan 0.000 0.436 64 E N -0.013 120.229 120.200 0.070 0.000 2.216 64 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 64 E C 2.024 178.595 176.600 -0.049 0.000 0.988 64 E CA 1.317 57.832 56.400 0.191 0.000 0.834 64 E CB 0.085 30.024 29.700 0.399 0.000 0.772 64 E HN 0.370 nan 8.360 nan 0.000 0.479 65 S N 0.672 116.168 115.700 -0.340 0.000 2.339 65 S HA -0.034 4.436 4.470 -0.000 0.000 0.213 65 S C 2.240 176.571 174.600 -0.448 0.000 1.033 65 S CA 0.884 58.688 58.200 -0.660 0.000 0.950 65 S CB -0.556 62.073 63.200 -0.952 0.000 0.893 65 S HN 0.016 nan 8.310 nan 0.000 0.492 66 T N 1.603 115.846 114.554 -0.518 0.000 2.777 66 T HA 0.144 4.494 4.350 -0.000 0.000 0.266 66 T C 1.189 175.705 174.700 -0.307 0.000 1.040 66 T CA 1.322 63.091 62.100 -0.552 0.000 1.141 66 T CB -0.370 67.946 68.868 -0.921 0.000 0.868 66 T HN 0.368 nan 8.240 nan 0.000 0.444 67 F N 0.991 120.821 119.950 -0.200 0.000 2.437 67 F HA 0.287 4.814 4.527 -0.000 0.000 0.288 67 F C 2.275 177.987 175.800 -0.147 0.000 1.085 67 F CA 0.040 57.948 58.000 -0.152 0.000 1.430 67 F CB -0.565 38.366 39.000 -0.116 0.000 1.120 67 F HN 0.125 nan 8.300 nan 0.000 0.556 68 Q N -0.234 119.568 119.800 0.003 0.000 2.247 68 Q HA 0.278 4.618 4.340 -0.000 0.000 0.204 68 Q C 1.395 177.164 176.000 -0.386 0.000 0.872 68 Q CA 0.386 56.090 55.803 -0.166 0.000 0.951 68 Q CB 0.457 29.116 28.738 -0.131 0.000 1.099 68 Q HN 0.441 nan 8.270 nan 0.000 0.501 69 G N 1.363 110.010 108.800 -0.255 0.000 2.233 69 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.270 69 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.270 69 G C 0.460 175.231 174.900 -0.214 0.000 1.011 69 G CA 0.650 45.618 45.100 -0.220 0.000 0.762 69 G HN 0.504 nan 8.290 nan 0.000 0.511 70 H N -0.530 118.470 119.070 -0.117 0.000 2.524 70 H HA 0.005 4.561 4.556 -0.000 0.000 0.282 70 H C 0.971 176.373 175.328 0.122 0.000 1.016 70 H CA 0.916 56.884 56.048 -0.134 0.000 1.270 70 H CB 0.183 29.600 29.762 -0.575 0.000 1.394 70 H HN 0.729 nan 8.280 nan 0.000 0.568 71 H N 2.154 121.295 119.070 0.118 0.000 3.045 71 H HA 0.066 4.622 4.556 -0.000 0.000 0.254 71 H C 0.770 176.214 175.328 0.194 0.000 1.747 71 H CA -0.419 55.746 56.048 0.195 0.000 1.444 71 H CB 0.203 30.143 29.762 0.296 0.000 1.778 71 H HN 0.253 nan 8.280 nan 0.000 0.544 72 T N -0.371 114.303 114.554 0.201 0.000 2.698 72 T HA 0.026 4.376 4.350 -0.000 0.000 0.295 72 T C -1.462 173.263 174.700 0.042 0.000 1.007 72 T CA -1.657 60.503 62.100 0.100 0.000 0.980 72 T CB 0.999 69.886 68.868 0.032 0.000 1.036 72 T HN 0.127 nan 8.240 nan 0.000 0.526 73 P HA -0.000 nan 4.420 nan 0.000 0.215 73 P C 1.753 179.032 177.300 -0.036 0.000 1.153 73 P CA 1.625 64.699 63.100 -0.043 0.000 0.853 73 P CB -0.432 31.249 31.700 -0.031 0.000 0.788 74 A N -0.587 122.219 122.820 -0.024 0.000 1.908 74 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 74 A C 2.376 180.023 177.584 0.105 0.000 1.181 74 A CA 1.985 54.038 52.037 0.027 0.000 0.627 74 A CB -1.774 17.146 19.000 -0.134 0.000 0.818 74 A HN 0.049 nan 8.150 nan 0.000 0.445 75 V N -0.094 119.860 119.914 0.066 0.000 2.358 75 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 75 V C 2.645 178.666 176.094 -0.122 0.000 1.047 75 V CA 2.251 64.578 62.300 0.045 0.000 1.035 75 V CB -0.817 31.034 31.823 0.047 0.000 0.658 75 V HN 0.672 nan 8.190 nan 0.000 0.452 76 Q N -0.196 119.503 119.800 -0.169 0.000 2.119 76 Q HA -0.245 4.095 4.340 -0.000 0.000 0.201 76 Q C 2.296 178.073 176.000 -0.372 0.000 0.972 76 Q CA 1.559 57.163 55.803 -0.332 0.000 0.847 76 Q CB -0.254 28.291 28.738 -0.323 0.000 0.903 76 Q HN 0.559 nan 8.270 nan 0.000 0.433 77 K N 0.416 120.677 120.400 -0.232 0.000 2.209 77 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 77 K C 1.892 178.282 176.600 -0.351 0.000 1.048 77 K CA 1.275 57.390 56.287 -0.286 0.000 0.940 77 K CB -0.162 32.255 32.500 -0.139 0.000 0.729 77 K HN 0.267 nan 8.250 nan 0.000 0.451 78 G N 0.535 109.265 108.800 -0.116 0.000 2.453 78 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.215 78 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.215 78 G C 1.348 176.230 174.900 -0.030 0.000 1.147 78 G CA 0.087 45.219 45.100 0.054 0.000 0.802 78 G HN 0.184 nan 8.290 nan 0.000 0.535 79 L N -0.259 120.825 121.223 -0.232 0.000 2.217 79 L HA 0.076 4.416 4.340 -0.000 0.000 0.211 79 L C 3.076 179.781 176.870 -0.274 0.000 1.107 79 L CA 0.419 55.076 54.840 -0.306 0.000 0.783 79 L CB -0.158 41.530 42.059 -0.619 0.000 0.919 79 L HN 0.137 nan 8.230 nan 0.000 0.442 80 R N -1.078 119.218 120.500 -0.340 0.000 2.062 80 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 80 R C 2.330 178.787 176.300 0.261 0.000 1.128 80 R CA 1.455 57.611 56.100 0.093 0.000 0.960 80 R CB -0.370 29.916 30.300 -0.023 0.000 0.855 80 R HN 0.226 nan 8.270 nan 0.000 0.432 81 Y N 0.070 120.470 120.300 0.168 0.000 2.181 81 Y HA -0.105 4.445 4.550 -0.000 0.000 0.288 81 Y C 2.558 178.560 175.900 0.171 0.000 1.146 81 Y CA 1.250 59.432 58.100 0.136 0.000 1.164 81 Y CB -1.150 37.354 38.460 0.072 0.000 0.982 81 Y HN 0.178 nan 8.280 nan 0.000 0.515 82 G N -0.571 108.422 108.800 0.321 0.000 2.446 82 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 82 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 82 G C 1.721 176.829 174.900 0.346 0.000 1.168 82 G CA 1.296 46.559 45.100 0.272 0.000 0.771 82 G HN 0.307 nan 8.290 nan 0.000 0.551 83 M N 0.419 120.290 119.600 0.452 0.000 2.099 83 M HA 0.094 4.574 4.480 -0.000 0.000 0.262 83 M C 2.262 178.872 176.300 0.517 0.000 1.067 83 M CA 0.894 56.539 55.300 0.574 0.000 1.124 83 M CB -0.322 32.743 32.600 0.777 0.000 1.353 83 M HN 0.096 nan 8.290 nan 0.000 0.410 84 I N 0.120 120.938 120.570 0.412 0.000 2.118 84 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 84 I C 2.224 178.435 176.117 0.156 0.000 1.070 84 I CA 1.355 62.750 61.300 0.159 0.000 1.327 84 I CB -1.685 36.365 38.000 0.083 0.000 1.034 84 I HN 0.275 nan 8.210 nan 0.000 0.405 85 L N -0.110 121.234 121.223 0.202 0.000 2.042 85 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 85 L C 2.476 179.451 176.870 0.174 0.000 1.076 85 L CA 1.704 56.639 54.840 0.159 0.000 0.749 85 L CB -1.745 40.415 42.059 0.169 0.000 0.893 85 L HN 0.183 nan 8.230 nan 0.000 0.432 86 F N 0.251 120.264 119.950 0.105 0.000 2.134 86 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 86 F C 2.445 178.271 175.800 0.044 0.000 1.097 86 F CA 1.322 59.376 58.000 0.090 0.000 1.264 86 F CB -0.304 38.769 39.000 0.122 0.000 1.001 86 F HN -0.000 nan 8.300 nan 0.000 0.479 87 I N -0.066 120.422 120.570 -0.137 0.000 2.226 87 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 87 I C 2.463 178.350 176.117 -0.382 0.000 1.100 87 I CA 1.425 62.475 61.300 -0.418 0.000 1.374 87 I CB -0.464 37.424 38.000 -0.187 0.000 1.057 87 I HN 0.166 nan 8.210 nan 0.000 0.413 88 I N 0.464 120.939 120.570 -0.158 0.000 2.179 88 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 88 I C 2.824 178.902 176.117 -0.065 0.000 1.088 88 I CA 1.843 63.096 61.300 -0.077 0.000 1.357 88 I CB -0.339 37.648 38.000 -0.022 0.000 1.051 88 I HN 0.334 nan 8.210 nan 0.000 0.409 89 S N 0.398 116.045 115.700 -0.088 0.000 2.400 89 S HA -0.211 4.259 4.470 -0.000 0.000 0.232 89 S C 1.777 176.354 174.600 -0.038 0.000 1.025 89 S CA 1.232 59.403 58.200 -0.048 0.000 0.993 89 S CB -0.419 62.765 63.200 -0.028 0.000 0.808 89 S HN 0.461 nan 8.310 nan 0.000 0.478 90 E N 0.468 120.564 120.200 -0.173 0.000 2.208 90 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 90 E C 2.170 179.008 176.600 0.396 0.000 0.988 90 E CA 0.861 57.285 56.400 0.041 0.000 0.828 90 E CB -0.269 29.279 29.700 -0.254 0.000 0.763 90 E HN 0.450 nan 8.360 nan 0.000 0.478 91 V N 1.176 121.225 119.914 0.225 0.000 2.427 91 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 91 V C 2.182 178.426 176.094 0.250 0.000 1.051 91 V CA 1.200 63.695 62.300 0.325 0.000 1.048 91 V CB -0.189 31.724 31.823 0.150 0.000 0.666 91 V HN 0.162 nan 8.190 nan 0.000 0.456 92 L N -1.495 119.832 121.223 0.174 0.000 2.376 92 L HA -0.053 4.287 4.340 -0.000 0.000 0.219 92 L C 1.934 178.915 176.870 0.186 0.000 1.133 92 L CA 1.288 56.212 54.840 0.139 0.000 0.816 92 L CB -0.509 41.603 42.059 0.088 0.000 0.933 92 L HN 0.363 nan 8.230 nan 0.000 0.449 93 F N -0.575 119.424 119.950 0.080 0.000 2.118 93 F HA -0.142 4.385 4.527 -0.000 0.000 0.293 93 F C 2.067 177.847 175.800 -0.033 0.000 1.102 93 F CA 1.311 59.292 58.000 -0.031 0.000 1.247 93 F CB -0.387 38.600 39.000 -0.022 0.000 1.017 93 F HN -0.052 nan 8.300 nan 0.000 0.475 94 F N 0.552 120.662 119.950 0.265 0.000 2.333 94 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 94 F C 2.434 178.424 175.800 0.315 0.000 1.083 94 F CA 1.657 59.852 58.000 0.325 0.000 1.395 94 F CB -1.151 38.067 39.000 0.363 0.000 1.056 94 F HN -0.081 nan 8.300 nan 0.000 0.529 95 T N -0.962 113.760 114.554 0.279 0.000 2.915 95 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 95 T C 2.340 177.157 174.700 0.195 0.000 1.071 95 T CA 1.264 63.483 62.100 0.199 0.000 1.132 95 T CB -0.687 68.229 68.868 0.080 0.000 0.878 95 T HN 0.447 nan 8.240 nan 0.000 0.479 96 G N 0.133 108.894 108.800 -0.065 0.000 2.448 96 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 96 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 96 G C 1.083 175.859 174.900 -0.205 0.000 1.135 96 G CA 0.148 45.130 45.100 -0.197 0.000 0.784 96 G HN 0.447 nan 8.290 nan 0.000 0.543 97 F N -0.276 119.671 119.950 -0.005 0.000 2.293 97 F HA 0.281 4.808 4.527 -0.000 0.000 0.297 97 F C 2.028 177.851 175.800 0.038 0.000 1.089 97 F CA 0.046 58.012 58.000 -0.056 0.000 1.377 97 F CB -0.369 38.497 39.000 -0.223 0.000 1.051 97 F HN 0.062 nan 8.300 nan 0.000 0.511 98 F N -1.912 118.215 119.950 0.295 0.000 2.416 98 F HA -0.119 4.408 4.527 -0.000 0.000 0.296 98 F C 2.176 178.263 175.800 0.477 0.000 1.099 98 F CA 0.480 58.684 58.000 0.340 0.000 1.427 98 F CB -0.586 38.575 39.000 0.268 0.000 1.079 98 F HN 0.029 nan 8.300 nan 0.000 0.536 99 W N 1.381 122.871 121.300 0.316 0.000 2.379 99 W HA -0.118 4.542 4.660 -0.000 0.000 0.307 99 W C 2.374 178.994 176.519 0.169 0.000 1.200 99 W CA 1.853 59.312 57.345 0.191 0.000 1.297 99 W CB -1.017 28.465 29.460 0.037 0.000 1.140 99 W HN -0.010 nan 8.180 nan 0.000 0.507 100 A N 0.271 123.307 122.820 0.360 0.000 1.892 100 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 100 A C 2.072 179.795 177.584 0.232 0.000 1.188 100 A CA 1.971 54.125 52.037 0.195 0.000 0.631 100 A CB -1.693 17.385 19.000 0.131 0.000 0.822 100 A HN 0.368 nan 8.150 nan 0.000 0.447 101 F N -0.815 119.173 119.950 0.063 0.000 2.102 101 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 101 F C 2.083 177.751 175.800 -0.220 0.000 1.105 101 F CA 1.838 59.759 58.000 -0.133 0.000 1.239 101 F CB -0.464 38.370 39.000 -0.277 0.000 0.991 101 F HN 0.284 nan 8.300 nan 0.000 0.474 102 Y N -0.847 119.414 120.300 -0.065 0.000 2.314 102 Y HA -0.162 4.388 4.550 -0.000 0.000 0.293 102 Y C 2.613 178.398 175.900 -0.192 0.000 1.129 102 Y CA 1.851 59.788 58.100 -0.272 0.000 1.201 102 Y CB -1.012 37.396 38.460 -0.087 0.000 0.999 102 Y HN 0.281 nan 8.280 nan 0.000 0.541 103 H N -0.993 118.115 119.070 0.064 0.000 2.389 103 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 103 H C 2.201 177.477 175.328 -0.087 0.000 1.081 103 H CA 1.887 57.975 56.048 0.065 0.000 1.345 103 H CB 0.052 29.911 29.762 0.162 0.000 1.393 103 H HN 0.087 nan 8.280 nan 0.000 0.520 104 S N -0.870 114.700 115.700 -0.216 0.000 2.362 104 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 104 S C 2.322 176.503 174.600 -0.699 0.000 1.032 104 S CA 1.025 59.018 58.200 -0.345 0.000 0.973 104 S CB -0.201 62.853 63.200 -0.243 0.000 0.849 104 S HN 0.710 nan 8.310 nan 0.000 0.465 105 S N 1.948 116.937 115.700 -1.186 0.000 2.395 105 S HA 0.158 4.628 4.470 -0.000 0.000 0.225 105 S C 1.708 176.014 174.600 -0.491 0.000 1.027 105 S CA 0.463 57.780 58.200 -1.472 0.000 0.965 105 S CB -0.681 61.317 63.200 -2.003 0.000 0.812 105 S HN 0.372 nan 8.310 nan 0.000 0.482 106 L N 1.222 122.311 121.223 -0.222 0.000 2.549 106 L HA 0.202 4.542 4.340 -0.000 0.000 0.229 106 L C 1.012 177.842 176.870 -0.065 0.000 1.158 106 L CA 0.635 55.468 54.840 -0.011 0.000 0.842 106 L CB -0.401 41.675 42.059 0.028 0.000 0.952 106 L HN 0.520 nan 8.230 nan 0.000 0.452 107 A N -0.098 122.639 122.820 -0.138 0.000 3.124 107 A HA 0.469 4.789 4.320 -0.000 0.000 0.295 107 A C -2.647 174.889 177.584 -0.080 0.000 1.199 107 A CA -0.804 51.172 52.037 -0.102 0.000 0.845 107 A CB -0.048 18.866 19.000 -0.143 0.000 1.381 107 A HN -0.141 nan 8.150 nan 0.000 0.537 108 P HA 0.297 nan 4.420 nan 0.000 0.271 108 P C 0.685 178.016 177.300 0.053 0.000 1.226 108 P CA 0.394 63.560 63.100 0.111 0.000 0.765 108 P CB 0.753 32.585 31.700 0.220 0.000 0.835 109 T N 1.805 116.389 114.554 0.051 0.000 2.856 109 T HA 0.121 4.471 4.350 -0.000 0.000 0.306 109 T C -1.427 173.283 174.700 0.017 0.000 1.062 109 T CA -1.315 60.800 62.100 0.025 0.000 1.083 109 T CB -0.163 68.722 68.868 0.029 0.000 0.984 109 T HN 0.272 nan 8.240 nan 0.000 0.542 110 P HA -0.081 nan 4.420 nan 0.000 0.222 110 P C 0.836 178.129 177.300 -0.012 0.000 1.147 110 P CA 0.960 64.056 63.100 -0.007 0.000 0.790 110 P CB 0.071 31.766 31.700 -0.007 0.000 0.780 111 E N -0.403 119.794 120.200 -0.005 0.000 2.265 111 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 111 E C 1.680 178.265 176.600 -0.024 0.000 0.996 111 E CA 0.729 57.122 56.400 -0.011 0.000 0.832 111 E CB -0.720 28.980 29.700 -0.001 0.000 0.756 111 E HN 0.171 nan 8.360 nan 0.000 0.491 112 L N -1.180 120.031 121.223 -0.022 0.000 2.375 112 L HA 0.254 4.594 4.340 -0.000 0.000 0.215 112 L C 1.510 178.328 176.870 -0.086 0.000 1.108 112 L CA 1.375 56.181 54.840 -0.057 0.000 0.830 112 L CB -0.405 41.640 42.059 -0.024 0.000 0.959 112 L HN 0.312 nan 8.230 nan 0.000 0.457 113 G N -1.942 106.823 108.800 -0.058 0.000 2.159 113 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.170 113 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.170 113 G C 0.939 175.810 174.900 -0.047 0.000 1.007 113 G CA -0.072 44.988 45.100 -0.065 0.000 0.672 113 G HN 0.640 nan 8.290 nan 0.000 0.507 114 G N -1.104 107.682 108.800 -0.024 0.000 2.283 114 G HA2 0.063 4.023 3.960 -0.000 0.000 0.280 114 G HA3 0.063 4.023 3.960 -0.000 0.000 0.280 114 G C 1.135 176.034 174.900 -0.002 0.000 1.029 114 G CA 1.428 46.524 45.100 -0.007 0.000 0.840 114 G HN 2.512 nan 8.290 nan 0.000 0.505 115 C N -3.634 115.667 119.300 0.002 0.000 3.320 115 C HA 0.882 5.342 4.460 -0.000 0.000 0.335 115 C C -0.742 174.276 174.990 0.047 0.000 1.430 115 C CA -1.680 57.344 59.018 0.009 0.000 1.271 115 C CB 1.732 29.440 27.740 -0.053 0.000 1.609 115 C HN 0.895 nan 8.230 nan 0.000 0.457 116 W N 1.795 123.002 121.300 -0.154 0.000 2.957 116 W HA 0.562 5.222 4.660 -0.000 0.000 0.336 116 W C -2.808 173.580 176.519 -0.219 0.000 1.087 116 W CA -1.317 55.920 57.345 -0.181 0.000 1.235 116 W CB 1.805 31.143 29.460 -0.202 0.000 1.399 116 W HN 0.760 nan 8.180 nan 0.000 0.480 117 P HA 0.209 nan 4.420 nan 0.000 0.272 117 P C -2.360 174.408 177.300 -0.886 0.000 1.230 117 P CA -0.601 61.738 63.100 -1.268 0.000 0.788 117 P CB 0.123 31.207 31.700 -1.027 0.000 0.949 118 P HA -0.030 nan 4.420 nan 0.000 0.268 118 P C -0.189 176.823 177.300 -0.480 0.000 1.208 118 P CA 0.056 62.816 63.100 -0.566 0.000 0.777 118 P CB 0.022 31.416 31.700 -0.509 0.000 0.875 119 T N -1.839 112.520 114.554 -0.324 0.000 2.928 119 T HA 0.363 4.713 4.350 -0.000 0.000 0.305 119 T C 1.256 175.769 174.700 -0.312 0.000 1.035 119 T CA 0.571 62.498 62.100 -0.288 0.000 1.145 119 T CB -0.210 68.546 68.868 -0.186 0.000 0.963 119 T HN 0.854 nan 8.240 nan 0.000 0.545 120 G N 2.573 111.155 108.800 -0.363 0.000 2.232 120 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.226 120 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.226 120 G C 0.065 174.650 174.900 -0.524 0.000 0.996 120 G CA -0.122 44.772 45.100 -0.344 0.000 0.626 120 G HN 0.772 nan 8.290 nan 0.000 0.509 121 I N 2.628 122.806 120.570 -0.653 0.000 2.365 121 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 121 I C -0.159 175.457 176.117 -0.835 0.000 1.004 121 I CA -0.570 60.282 61.300 -0.747 0.000 1.311 121 I CB 0.889 38.255 38.000 -1.056 0.000 1.401 121 I HN 0.127 nan 8.210 nan 0.000 0.491 122 H N 6.815 125.730 119.070 -0.257 0.000 2.632 122 H HA 0.297 4.853 4.556 -0.000 0.000 0.258 122 H C -2.160 173.125 175.328 -0.071 0.000 1.278 122 H CA -1.613 54.346 56.048 -0.149 0.000 1.352 122 H CB 0.699 30.429 29.762 -0.053 0.000 1.418 122 H HN 0.337 nan 8.280 nan 0.000 0.513 123 P HA 0.018 nan 4.420 nan 0.000 0.270 123 P C 0.537 177.945 177.300 0.180 0.000 1.223 123 P CA -0.270 62.807 63.100 -0.038 0.000 0.785 123 P CB 1.574 33.199 31.700 -0.125 0.000 0.923 124 L N 1.117 122.513 121.223 0.288 0.000 2.476 124 L HA 0.209 4.549 4.340 -0.000 0.000 0.255 124 L C 1.280 178.292 176.870 0.237 0.000 1.218 124 L CA -0.351 54.651 54.840 0.270 0.000 0.819 124 L CB -0.296 41.975 42.059 0.353 0.000 1.119 124 L HN 0.422 nan 8.230 nan 0.000 0.485 125 N N 1.810 120.634 118.700 0.206 0.000 2.422 125 N HA 0.156 4.896 4.740 -0.000 0.000 0.264 125 N C -1.744 173.898 175.510 0.219 0.000 1.063 125 N CA -1.974 51.187 53.050 0.185 0.000 0.959 125 N CB 1.527 40.096 38.487 0.136 0.000 1.087 125 N HN 0.286 nan 8.380 nan 0.000 0.483 126 P HA -0.115 nan 4.420 nan 0.000 0.222 126 P C 1.207 178.612 177.300 0.176 0.000 1.147 126 P CA 0.606 63.818 63.100 0.186 0.000 0.790 126 P CB 0.541 32.275 31.700 0.056 0.000 0.780 127 L N -0.797 120.509 121.223 0.139 0.000 2.492 127 L HA 0.081 4.421 4.340 -0.000 0.000 0.223 127 L C 1.883 178.808 176.870 0.093 0.000 1.132 127 L CA 1.045 55.947 54.840 0.104 0.000 0.850 127 L CB -1.350 40.766 42.059 0.095 0.000 0.966 127 L HN 0.023 nan 8.230 nan 0.000 0.454 128 E N -0.508 119.759 120.200 0.112 0.000 3.400 128 E HA -0.016 4.334 4.350 -0.000 0.000 0.525 128 E C 1.821 178.463 176.600 0.071 0.000 0.243 128 E CA 0.313 56.766 56.400 0.089 0.000 3.036 128 E CB 0.101 29.861 29.700 0.102 0.000 2.308 128 E HN -0.126 nan 8.360 nan 0.000 0.376 129 V N 1.513 121.469 119.914 0.070 0.000 2.515 129 V HA -0.124 3.996 4.120 -0.000 0.000 0.250 129 V C -1.374 174.725 176.094 0.007 0.000 1.058 129 V CA 1.611 63.920 62.300 0.016 0.000 1.064 129 V CB -1.166 30.657 31.823 -0.000 0.000 0.675 129 V HN 0.388 nan 8.190 nan 0.000 0.461 130 P HA -0.166 nan 4.420 nan 0.000 0.218 130 P C 1.968 179.320 177.300 0.087 0.000 1.148 130 P CA 1.364 64.554 63.100 0.151 0.000 0.822 130 P CB 0.027 31.880 31.700 0.256 0.000 0.784 131 L N -1.215 120.032 121.223 0.040 0.000 2.109 131 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 131 L C 2.196 178.977 176.870 -0.149 0.000 1.086 131 L CA 1.225 55.991 54.840 -0.125 0.000 0.760 131 L CB -0.696 41.344 42.059 -0.033 0.000 0.910 131 L HN 0.020 nan 8.230 nan 0.000 0.437 132 L N 0.066 121.225 121.223 -0.106 0.000 1.989 132 L HA -0.314 4.026 4.340 -0.000 0.000 0.211 132 L C 2.076 178.821 176.870 -0.209 0.000 1.071 132 L CA 2.138 56.900 54.840 -0.129 0.000 0.749 132 L CB -0.471 41.507 42.059 -0.136 0.000 0.890 132 L HN 0.451 nan 8.230 nan 0.000 0.431 133 N N -1.489 117.035 118.700 -0.293 0.000 2.205 133 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 133 N C 1.483 176.794 175.510 -0.331 0.000 1.015 133 N CA 1.655 54.444 53.050 -0.434 0.000 0.862 133 N CB -0.014 37.960 38.487 -0.855 0.000 0.986 133 N HN 0.364 nan 8.380 nan 0.000 0.429 134 T N -0.085 114.348 114.554 -0.202 0.000 2.777 134 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 134 T C 2.321 176.942 174.700 -0.130 0.000 1.040 134 T CA 1.438 63.469 62.100 -0.116 0.000 1.141 134 T CB -0.243 68.419 68.868 -0.343 0.000 0.868 134 T HN 0.383 nan 8.240 nan 0.000 0.444 135 S N 1.109 116.734 115.700 -0.125 0.000 2.406 135 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 135 S C 2.162 176.747 174.600 -0.024 0.000 1.020 135 S CA 0.633 58.794 58.200 -0.065 0.000 0.965 135 S CB -0.802 62.369 63.200 -0.047 0.000 0.798 135 S HN 0.271 nan 8.310 nan 0.000 0.488 136 V N 1.575 121.470 119.914 -0.031 0.000 2.261 136 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 136 V C 2.589 178.698 176.094 0.025 0.000 1.047 136 V CA 1.600 63.924 62.300 0.039 0.000 1.015 136 V CB -0.830 31.007 31.823 0.024 0.000 0.642 136 V HN 0.358 nan 8.190 nan 0.000 0.446 137 L N -0.739 120.441 121.223 -0.073 0.000 1.994 137 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 137 L C 2.255 179.102 176.870 -0.038 0.000 1.071 137 L CA 1.801 56.552 54.840 -0.148 0.000 0.745 137 L CB -0.853 40.984 42.059 -0.370 0.000 0.892 137 L HN 0.213 nan 8.230 nan 0.000 0.431 138 L N -1.268 119.938 121.223 -0.028 0.000 2.042 138 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 138 L C 2.608 179.518 176.870 0.067 0.000 1.076 138 L CA 1.297 56.147 54.840 0.017 0.000 0.749 138 L CB -0.756 41.298 42.059 -0.007 0.000 0.893 138 L HN 0.318 nan 8.230 nan 0.000 0.432 139 A N 0.001 122.861 122.820 0.066 0.000 1.877 139 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 139 A C 2.518 180.186 177.584 0.139 0.000 1.186 139 A CA 2.099 54.191 52.037 0.092 0.000 0.620 139 A CB -0.838 18.211 19.000 0.082 0.000 0.822 139 A HN 0.533 nan 8.150 nan 0.000 0.443 140 S N -0.364 115.439 115.700 0.170 0.000 2.419 140 S HA 0.008 4.478 4.470 -0.000 0.000 0.233 140 S C 1.941 176.721 174.600 0.299 0.000 1.016 140 S CA 1.418 59.759 58.200 0.236 0.000 0.974 140 S CB -0.983 62.454 63.200 0.396 0.000 0.786 140 S HN 0.695 nan 8.310 nan 0.000 0.492 141 G N 1.189 110.165 108.800 0.293 0.000 2.408 141 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 141 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 141 G C 1.536 176.629 174.900 0.322 0.000 1.150 141 G CA 0.870 46.190 45.100 0.366 0.000 0.776 141 G HN 0.760 nan 8.290 nan 0.000 0.542 142 V N 1.181 121.230 119.914 0.224 0.000 2.488 142 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 142 V C 2.865 179.112 176.094 0.255 0.000 1.046 142 V CA 2.543 64.966 62.300 0.205 0.000 1.053 142 V CB -0.271 31.631 31.823 0.132 0.000 0.679 142 V HN 0.448 nan 8.190 nan 0.000 0.458 143 S N 0.142 115.988 115.700 0.244 0.000 2.383 143 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 143 S C 2.149 176.864 174.600 0.192 0.000 1.026 143 S CA 1.686 60.065 58.200 0.298 0.000 0.981 143 S CB -0.768 62.567 63.200 0.226 0.000 0.818 143 S HN 0.624 nan 8.310 nan 0.000 0.472 144 I N 1.648 122.294 120.570 0.126 0.000 2.493 144 I HA -0.157 4.013 4.170 -0.000 0.000 0.254 144 I C 2.065 178.300 176.117 0.198 0.000 1.160 144 I CA 1.274 62.604 61.300 0.051 0.000 1.445 144 I CB -0.440 37.482 38.000 -0.129 0.000 1.086 144 I HN 0.327 nan 8.210 nan 0.000 0.433 145 T N 0.081 114.811 114.554 0.294 0.000 2.812 145 T HA -0.220 4.130 4.350 -0.000 0.000 0.264 145 T C 1.300 176.288 174.700 0.480 0.000 1.042 145 T CA 1.449 63.789 62.100 0.401 0.000 1.140 145 T CB -0.402 68.685 68.868 0.365 0.000 0.870 145 T HN 0.638 nan 8.240 nan 0.000 0.445 146 W N 2.729 124.144 121.300 0.191 0.000 2.363 146 W HA 0.013 4.673 4.660 -0.000 0.000 0.296 146 W C 2.373 178.989 176.519 0.162 0.000 1.212 146 W CA 0.613 58.036 57.345 0.129 0.000 1.260 146 W CB -1.011 28.477 29.460 0.048 0.000 1.131 146 W HN 0.236 nan 8.180 nan 0.000 0.530 147 A N -0.371 122.385 122.820 -0.107 0.000 1.902 147 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 147 A C 2.204 179.745 177.584 -0.073 0.000 1.181 147 A CA 1.920 53.804 52.037 -0.256 0.000 0.623 147 A CB -1.565 17.359 19.000 -0.126 0.000 0.818 147 A HN 0.652 nan 8.150 nan 0.000 0.443 148 H N -1.804 117.328 119.070 0.103 0.000 2.353 148 H HA -0.181 4.375 4.556 -0.000 0.000 0.300 148 H C 2.087 177.375 175.328 -0.066 0.000 1.090 148 H CA 1.888 57.981 56.048 0.075 0.000 1.327 148 H CB 0.031 29.938 29.762 0.242 0.000 1.383 148 H HN 0.678 nan 8.280 nan 0.000 0.508 149 H N -0.533 118.532 119.070 -0.008 0.000 2.423 149 H HA -0.047 4.509 4.556 -0.000 0.000 0.297 149 H C 2.616 177.922 175.328 -0.036 0.000 1.075 149 H CA 1.402 57.424 56.048 -0.044 0.000 1.342 149 H CB 0.206 30.031 29.762 0.106 0.000 1.395 149 H HN 0.180 nan 8.280 nan 0.000 0.530 150 S N 0.211 115.971 115.700 0.101 0.000 2.356 150 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 150 S C 2.113 176.665 174.600 -0.081 0.000 1.032 150 S CA 1.026 59.256 58.200 0.051 0.000 1.005 150 S CB -0.356 62.840 63.200 -0.008 0.000 0.867 150 S HN 0.229 nan 8.310 nan 0.000 0.449 151 L N 2.074 123.163 121.223 -0.224 0.000 2.013 151 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 151 L C 2.081 178.834 176.870 -0.196 0.000 1.073 151 L CA 1.893 56.549 54.840 -0.306 0.000 0.753 151 L CB -0.637 41.059 42.059 -0.604 0.000 0.890 151 L HN 0.335 nan 8.230 nan 0.000 0.432 152 M N -1.365 118.106 119.600 -0.216 0.000 2.460 152 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 152 M C 1.133 177.416 176.300 -0.028 0.000 1.071 152 M CA 1.198 56.437 55.300 -0.100 0.000 1.096 152 M CB -0.319 32.170 32.600 -0.185 0.000 1.408 152 M HN 0.305 nan 8.290 nan 0.000 0.463 153 E N 0.154 120.344 120.200 -0.016 0.000 2.465 153 E HA 0.206 4.556 4.350 -0.000 0.000 0.195 153 E C 0.992 177.601 176.600 0.016 0.000 1.028 153 E CA 0.057 56.471 56.400 0.023 0.000 0.899 153 E CB 0.419 30.155 29.700 0.060 0.000 1.032 153 E HN 0.598 nan 8.360 nan 0.000 0.468 154 G N 2.559 111.357 108.800 -0.004 0.000 2.168 154 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 154 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 154 G C -0.008 174.880 174.900 -0.020 0.000 0.997 154 G CA 0.452 45.550 45.100 -0.004 0.000 0.708 154 G HN 0.320 nan 8.290 nan 0.000 0.520 155 D N 0.224 120.608 120.400 -0.026 0.000 2.470 155 D HA 0.208 4.848 4.640 -0.000 0.000 0.226 155 D C 1.679 177.921 176.300 -0.098 0.000 1.196 155 D CA -0.411 53.558 54.000 -0.051 0.000 0.979 155 D CB 0.064 40.874 40.800 0.018 0.000 1.059 155 D HN 0.444 nan 8.370 nan 0.000 0.515 156 R N 3.410 123.844 120.500 -0.111 0.000 2.112 156 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 156 R C 1.870 178.061 176.300 -0.181 0.000 1.137 156 R CA 1.486 57.491 56.100 -0.159 0.000 0.944 156 R CB 0.069 30.280 30.300 -0.148 0.000 0.857 156 R HN 0.291 nan 8.270 nan 0.000 0.435 157 K N -0.519 119.779 120.400 -0.170 0.000 2.026 157 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 157 K C 1.925 178.503 176.600 -0.036 0.000 1.048 157 K CA 1.988 58.192 56.287 -0.139 0.000 0.929 157 K CB -0.214 32.194 32.500 -0.154 0.000 0.713 157 K HN 0.514 nan 8.250 nan 0.000 0.439 158 H N -0.572 118.472 119.070 -0.044 0.000 2.423 158 H HA -0.077 4.479 4.556 -0.000 0.000 0.297 158 H C 2.187 177.330 175.328 -0.308 0.000 1.075 158 H CA 0.947 56.971 56.048 -0.040 0.000 1.342 158 H CB 0.126 29.994 29.762 0.178 0.000 1.395 158 H HN 0.195 nan 8.280 nan 0.000 0.530 159 M N 0.673 120.175 119.600 -0.164 0.000 2.117 159 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 159 M C 1.762 177.896 176.300 -0.276 0.000 1.065 159 M CA 1.232 56.343 55.300 -0.316 0.000 1.114 159 M CB -0.265 32.141 32.600 -0.323 0.000 1.361 159 M HN 0.268 nan 8.290 nan 0.000 0.408 160 L N 0.472 121.575 121.223 -0.201 0.000 2.083 160 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 160 L C 2.494 179.397 176.870 0.056 0.000 1.083 160 L CA 1.760 56.544 54.840 -0.094 0.000 0.752 160 L CB -1.517 40.424 42.059 -0.197 0.000 0.899 160 L HN 0.500 nan 8.230 nan 0.000 0.433 161 Q N -1.034 118.733 119.800 -0.055 0.000 2.083 161 Q HA -0.136 4.204 4.340 -0.000 0.000 0.198 161 Q C 2.144 178.032 176.000 -0.186 0.000 0.969 161 Q CA 1.566 57.356 55.803 -0.021 0.000 0.838 161 Q CB 0.144 28.929 28.738 0.078 0.000 0.900 161 Q HN 0.465 nan 8.270 nan 0.000 0.436 162 A N 0.771 123.195 122.820 -0.660 0.000 1.929 162 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 162 A C 2.003 179.400 177.584 -0.311 0.000 1.176 162 A CA 0.622 52.154 52.037 -0.843 0.000 0.628 162 A CB -0.622 17.486 19.000 -1.487 0.000 0.816 162 A HN 0.481 nan 8.150 nan 0.000 0.444 163 L N -1.679 119.426 121.223 -0.197 0.000 2.131 163 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 163 L C 2.405 179.206 176.870 -0.114 0.000 1.092 163 L CA 1.641 56.436 54.840 -0.074 0.000 0.759 163 L CB -0.319 41.794 42.059 0.090 0.000 0.903 163 L HN 0.553 nan 8.230 nan 0.000 0.435 164 F N 0.567 120.395 119.950 -0.205 0.000 2.113 164 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 164 F C 2.218 177.880 175.800 -0.231 0.000 1.103 164 F CA 1.448 59.251 58.000 -0.329 0.000 1.248 164 F CB -0.179 38.674 39.000 -0.245 0.000 0.999 164 F HN -0.083 nan 8.300 nan 0.000 0.475 165 I N -0.186 120.283 120.570 -0.168 0.000 2.127 165 I HA -0.366 3.804 4.170 -0.000 0.000 0.241 165 I C 2.295 178.269 176.117 -0.238 0.000 1.075 165 I CA 1.933 63.124 61.300 -0.182 0.000 1.334 165 I CB -0.951 37.078 38.000 0.047 0.000 1.040 165 I HN 0.155 nan 8.210 nan 0.000 0.405 166 T N 1.158 115.589 114.554 -0.205 0.000 2.665 166 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 166 T C 1.890 176.374 174.700 -0.361 0.000 1.035 166 T CA 1.621 63.576 62.100 -0.240 0.000 1.151 166 T CB -0.334 68.345 68.868 -0.315 0.000 0.862 166 T HN 0.239 nan 8.240 nan 0.000 0.438 167 I N 1.334 121.636 120.570 -0.447 0.000 2.226 167 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 167 I C 2.947 178.838 176.117 -0.376 0.000 1.100 167 I CA 1.635 62.660 61.300 -0.458 0.000 1.374 167 I CB -0.549 37.154 38.000 -0.494 0.000 1.057 167 I HN 0.392 nan 8.210 nan 0.000 0.413 168 T N -0.458 113.802 114.554 -0.490 0.000 2.962 168 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 168 T C 1.788 176.408 174.700 -0.133 0.000 1.088 168 T CA 0.868 62.745 62.100 -0.371 0.000 1.127 168 T CB -0.369 68.185 68.868 -0.523 0.000 0.883 168 T HN 0.284 nan 8.240 nan 0.000 0.493 169 L N 0.462 121.641 121.223 -0.074 0.000 2.156 169 L HA 0.228 4.568 4.340 -0.000 0.000 0.208 169 L C 3.131 180.113 176.870 0.187 0.000 1.095 169 L CA 1.075 55.983 54.840 0.112 0.000 0.770 169 L CB -0.797 41.331 42.059 0.115 0.000 0.914 169 L HN 0.471 nan 8.230 nan 0.000 0.439 170 G N -0.575 108.313 108.800 0.147 0.000 2.408 170 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 170 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 170 G C 1.577 176.585 174.900 0.180 0.000 1.150 170 G CA 0.611 45.870 45.100 0.264 0.000 0.776 170 G HN 0.159 nan 8.290 nan 0.000 0.542 171 V N -0.140 119.830 119.914 0.093 0.000 2.427 171 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 171 V C 2.255 178.447 176.094 0.163 0.000 1.051 171 V CA 1.423 63.777 62.300 0.089 0.000 1.048 171 V CB -0.581 31.247 31.823 0.008 0.000 0.666 171 V HN 0.460 nan 8.190 nan 0.000 0.456 172 Y N 0.480 120.790 120.300 0.017 0.000 2.114 172 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 172 Y C 2.283 178.211 175.900 0.047 0.000 1.143 172 Y CA 1.597 59.705 58.100 0.012 0.000 1.135 172 Y CB -0.842 37.615 38.460 -0.006 0.000 0.980 172 Y HN 0.313 nan 8.280 nan 0.000 0.499 173 F N 0.603 120.471 119.950 -0.138 0.000 2.126 173 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 173 F C 2.257 177.929 175.800 -0.212 0.000 1.096 173 F CA 2.459 60.283 58.000 -0.292 0.000 1.255 173 F CB -0.904 37.930 39.000 -0.277 0.000 0.997 173 F HN 0.001 nan 8.300 nan 0.000 0.479 174 T N 1.676 116.399 114.554 0.282 0.000 2.684 174 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 174 T C 2.130 176.821 174.700 -0.015 0.000 1.036 174 T CA 1.991 64.181 62.100 0.152 0.000 1.148 174 T CB -0.562 68.391 68.868 0.142 0.000 0.863 174 T HN 0.257 nan 8.240 nan 0.000 0.436 175 L N 0.213 121.438 121.223 0.002 0.000 2.046 175 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 175 L C 2.517 179.338 176.870 -0.082 0.000 1.077 175 L CA 1.075 55.907 54.840 -0.013 0.000 0.747 175 L CB -0.625 41.464 42.059 0.050 0.000 0.896 175 L HN 0.225 nan 8.230 nan 0.000 0.432 176 L N -0.596 120.518 121.223 -0.182 0.000 2.046 176 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 176 L C 2.715 179.432 176.870 -0.255 0.000 1.077 176 L CA 1.191 55.879 54.840 -0.254 0.000 0.747 176 L CB -0.328 41.453 42.059 -0.464 0.000 0.896 176 L HN 0.278 nan 8.230 nan 0.000 0.432 177 Q N -0.362 119.203 119.800 -0.391 0.000 2.167 177 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 177 Q C 2.154 177.981 176.000 -0.289 0.000 0.970 177 Q CA 1.627 57.193 55.803 -0.394 0.000 0.855 177 Q CB -0.126 28.275 28.738 -0.563 0.000 0.911 177 Q HN 0.459 nan 8.270 nan 0.000 0.438 178 A N -0.262 122.440 122.820 -0.195 0.000 1.902 178 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 178 A C 2.233 179.861 177.584 0.072 0.000 1.181 178 A CA 1.959 53.946 52.037 -0.084 0.000 0.623 178 A CB -1.067 17.914 19.000 -0.032 0.000 0.818 178 A HN 0.532 nan 8.150 nan 0.000 0.443 179 S N -0.577 115.156 115.700 0.055 0.000 2.383 179 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 179 S C 1.732 176.453 174.600 0.200 0.000 1.026 179 S CA 1.380 59.659 58.200 0.131 0.000 0.981 179 S CB -0.368 62.876 63.200 0.073 0.000 0.818 179 S HN 0.501 nan 8.310 nan 0.000 0.472 180 E N 0.564 120.866 120.200 0.170 0.000 2.051 180 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 180 E C 1.871 178.711 176.600 0.399 0.000 0.991 180 E CA 1.205 57.755 56.400 0.250 0.000 0.799 180 E CB -0.584 29.278 29.700 0.270 0.000 0.748 180 E HN 0.646 nan 8.360 nan 0.000 0.449 181 Y N 0.018 120.464 120.300 0.243 0.000 2.097 181 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 181 Y C 2.372 178.381 175.900 0.182 0.000 1.152 181 Y CA 0.977 59.274 58.100 0.328 0.000 1.136 181 Y CB -1.232 37.433 38.460 0.342 0.000 0.975 181 Y HN 0.179 nan 8.280 nan 0.000 0.498 182 Y N 1.042 121.486 120.300 0.239 0.000 2.224 182 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 182 Y C 2.079 178.010 175.900 0.052 0.000 1.146 182 Y CA 1.775 59.939 58.100 0.106 0.000 1.182 182 Y CB -0.045 38.464 38.460 0.083 0.000 0.983 182 Y HN 0.048 nan 8.280 nan 0.000 0.524 183 E N 0.431 120.668 120.200 0.062 0.000 2.435 183 E HA 0.129 4.479 4.350 -0.000 0.000 0.195 183 E C 0.669 177.199 176.600 -0.117 0.000 1.029 183 E CA 0.613 56.988 56.400 -0.041 0.000 0.865 183 E CB -0.405 29.335 29.700 0.067 0.000 0.833 183 E HN 0.360 nan 8.360 nan 0.000 0.510 184 A N 3.312 126.048 122.820 -0.140 0.000 2.520 184 A HA 0.117 4.437 4.320 -0.000 0.000 0.245 184 A C -1.240 176.096 177.584 -0.412 0.000 1.072 184 A CA -0.822 51.000 52.037 -0.360 0.000 0.761 184 A CB 0.091 18.738 19.000 -0.589 0.000 1.004 184 A HN -0.070 nan 8.150 nan 0.000 0.499 185 P HA 0.049 nan 4.420 nan 0.000 0.247 185 P C -0.399 176.873 177.300 -0.046 0.000 1.225 185 P CA 0.659 63.679 63.100 -0.134 0.000 0.768 185 P CB -0.451 31.258 31.700 0.015 0.000 1.020 186 F N -1.283 118.671 119.950 0.007 0.000 2.640 186 F HA 0.812 5.339 4.527 -0.000 0.000 0.324 186 F C 0.002 175.843 175.800 0.069 0.000 1.077 186 F CA -1.103 56.915 58.000 0.030 0.000 0.965 186 F CB 0.886 39.905 39.000 0.031 0.000 1.351 186 F HN -0.243 nan 8.300 nan 0.000 0.487 187 T N -2.378 112.320 114.554 0.240 0.000 2.778 187 T HA 0.423 4.773 4.350 -0.000 0.000 0.293 187 T C 0.508 175.222 174.700 0.023 0.000 1.144 187 T CA -0.509 61.512 62.100 -0.132 0.000 1.010 187 T CB 1.061 69.811 68.868 -0.196 0.000 1.325 187 T HN 0.668 nan 8.240 nan 0.000 0.515 188 I N 0.981 121.425 120.570 -0.210 0.000 2.264 188 I HA -0.091 4.079 4.170 -0.000 0.000 0.248 188 I C 2.612 178.765 176.117 0.059 0.000 1.111 188 I CA 1.856 63.175 61.300 0.032 0.000 1.382 188 I CB -1.191 36.784 38.000 -0.041 0.000 1.060 188 I HN 0.796 nan 8.210 nan 0.000 0.418 189 S N -0.272 115.426 115.700 -0.003 0.000 2.555 189 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 189 S C 0.831 175.452 174.600 0.035 0.000 0.978 189 S CA 0.299 58.502 58.200 0.005 0.000 0.934 189 S CB -0.769 62.412 63.200 -0.030 0.000 0.766 189 S HN 0.385 nan 8.310 nan 0.000 0.533 190 D N 2.908 123.356 120.400 0.080 0.000 2.801 190 D HA 0.450 5.090 4.640 -0.000 0.000 0.232 190 D C 1.347 177.693 176.300 0.077 0.000 1.128 190 D CA 0.870 54.915 54.000 0.075 0.000 1.003 190 D CB -0.278 40.587 40.800 0.107 0.000 1.110 190 D HN 0.537 nan 8.370 nan 0.000 0.477 191 G N -0.052 108.784 108.800 0.061 0.000 2.569 191 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.259 191 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.259 191 G C 0.946 175.921 174.900 0.125 0.000 1.263 191 G CA -0.100 45.042 45.100 0.069 0.000 0.928 191 G HN 0.362 nan 8.290 nan 0.000 0.572 192 V N 0.157 120.166 119.914 0.158 0.000 3.129 192 V HA 0.143 4.263 4.120 -0.000 0.000 0.259 192 V C 2.050 178.346 176.094 0.336 0.000 1.116 192 V CA 2.521 64.961 62.300 0.234 0.000 1.127 192 V CB -0.593 31.385 31.823 0.259 0.000 0.742 192 V HN 0.669 nan 8.190 nan 0.000 0.474 193 Y N 1.028 121.410 120.300 0.138 0.000 2.206 193 Y HA 0.087 4.637 4.550 -0.000 0.000 0.292 193 Y C 2.284 178.230 175.900 0.077 0.000 1.123 193 Y CA 1.929 60.078 58.100 0.082 0.000 1.142 193 Y CB -0.609 37.620 38.460 -0.385 0.000 1.006 193 Y HN 0.222 nan 8.280 nan 0.000 0.518 194 G N -0.910 108.042 108.800 0.252 0.000 2.408 194 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 194 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 194 G C 1.827 176.943 174.900 0.360 0.000 1.150 194 G CA 0.985 46.306 45.100 0.368 0.000 0.776 194 G HN 0.426 nan 8.290 nan 0.000 0.542 195 S N -0.151 115.694 115.700 0.241 0.000 2.354 195 S HA -0.161 4.309 4.470 -0.000 0.000 0.219 195 S C 2.483 177.195 174.600 0.187 0.000 1.035 195 S CA 1.842 60.164 58.200 0.203 0.000 1.037 195 S CB -0.661 62.636 63.200 0.163 0.000 0.956 195 S HN 0.432 nan 8.310 nan 0.000 0.428 196 T N 0.832 115.488 114.554 0.170 0.000 2.759 196 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 196 T C 1.396 176.102 174.700 0.011 0.000 1.042 196 T CA 1.310 63.490 62.100 0.134 0.000 1.140 196 T CB -0.343 68.661 68.868 0.227 0.000 0.864 196 T HN 0.391 nan 8.240 nan 0.000 0.455 197 F N 0.269 120.082 119.950 -0.228 0.000 2.094 197 F HA 0.123 4.650 4.527 -0.000 0.000 0.291 197 F C 1.638 177.222 175.800 -0.360 0.000 1.109 197 F CA 1.088 58.825 58.000 -0.438 0.000 1.221 197 F CB -0.451 38.134 39.000 -0.692 0.000 1.014 197 F HN 0.134 nan 8.300 nan 0.000 0.473 198 F N 0.544 120.642 119.950 0.247 0.000 2.216 198 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 198 F C 2.480 178.263 175.800 -0.028 0.000 1.085 198 F CA 1.691 59.734 58.000 0.073 0.000 1.326 198 F CB -1.090 37.941 39.000 0.052 0.000 1.027 198 F HN 0.026 nan 8.300 nan 0.000 0.497 199 V N -2.280 117.682 119.914 0.079 0.000 2.488 199 V HA 0.006 4.126 4.120 -0.000 0.000 0.246 199 V C 2.296 178.272 176.094 -0.196 0.000 1.046 199 V CA 1.247 63.511 62.300 -0.061 0.000 1.053 199 V CB -1.442 30.359 31.823 -0.035 0.000 0.679 199 V HN 0.158 nan 8.190 nan 0.000 0.458 200 A N 2.066 124.729 122.820 -0.261 0.000 1.841 200 A HA -0.159 4.161 4.320 -0.000 0.000 0.214 200 A C 2.556 180.105 177.584 -0.059 0.000 1.195 200 A CA 2.941 54.805 52.037 -0.289 0.000 0.611 200 A CB -1.480 17.287 19.000 -0.389 0.000 0.835 200 A HN 0.784 nan 8.150 nan 0.000 0.443 201 T N -2.598 111.861 114.554 -0.159 0.000 2.915 201 T HA 0.064 4.414 4.350 -0.000 0.000 0.269 201 T C 1.786 176.677 174.700 0.319 0.000 1.071 201 T CA 1.640 63.770 62.100 0.049 0.000 1.132 201 T CB -0.660 68.088 68.868 -0.200 0.000 0.878 201 T HN 0.411 nan 8.240 nan 0.000 0.479 202 G N 0.381 109.331 108.800 0.249 0.000 2.414 202 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.215 202 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.215 202 G C 1.187 176.223 174.900 0.227 0.000 1.188 202 G CA 0.367 45.641 45.100 0.290 0.000 0.783 202 G HN 0.459 nan 8.290 nan 0.000 0.537 203 F N 0.704 120.749 119.950 0.158 0.000 2.161 203 F HA -0.049 4.478 4.527 -0.000 0.000 0.300 203 F C 2.437 178.518 175.800 0.468 0.000 1.089 203 F CA 1.656 59.786 58.000 0.216 0.000 1.282 203 F CB -0.669 38.249 39.000 -0.137 0.000 1.010 203 F HN 0.381 nan 8.300 nan 0.000 0.485 204 H N -0.761 118.671 119.070 0.604 0.000 2.389 204 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 204 H C 2.439 177.997 175.328 0.383 0.000 1.081 204 H CA 1.601 57.933 56.048 0.473 0.000 1.345 204 H CB -0.636 29.320 29.762 0.324 0.000 1.393 204 H HN 0.186 nan 8.280 nan 0.000 0.520 205 G N 0.803 109.848 108.800 0.407 0.000 2.418 205 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 205 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 205 G C 1.666 176.694 174.900 0.213 0.000 1.158 205 G CA 0.873 46.145 45.100 0.286 0.000 0.771 205 G HN 0.477 nan 8.290 nan 0.000 0.545 206 L N -0.068 121.335 121.223 0.299 0.000 2.083 206 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 206 L C 2.468 179.537 176.870 0.330 0.000 1.083 206 L CA 1.943 56.961 54.840 0.298 0.000 0.752 206 L CB -0.583 41.685 42.059 0.348 0.000 0.899 206 L HN 0.255 nan 8.230 nan 0.000 0.433 207 H N -1.676 117.543 119.070 0.249 0.000 2.495 207 H HA 0.009 4.565 4.556 -0.000 0.000 0.287 207 H C 2.163 177.556 175.328 0.109 0.000 1.033 207 H CA 1.381 57.583 56.048 0.257 0.000 1.307 207 H CB -0.109 29.805 29.762 0.253 0.000 1.401 207 H HN 0.223 nan 8.280 nan 0.000 0.555 208 V N 0.093 120.018 119.914 0.018 0.000 2.591 208 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 208 V C 2.169 178.368 176.094 0.175 0.000 1.053 208 V CA 1.167 63.440 62.300 -0.047 0.000 1.068 208 V CB -0.238 31.406 31.823 -0.299 0.000 0.689 208 V HN 0.379 nan 8.190 nan 0.000 0.462 209 I N -0.382 120.283 120.570 0.159 0.000 2.394 209 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 209 I C 2.157 178.372 176.117 0.163 0.000 1.136 209 I CA 1.639 63.031 61.300 0.153 0.000 1.425 209 I CB -0.177 37.899 38.000 0.127 0.000 1.079 209 I HN 0.238 nan 8.210 nan 0.000 0.425 210 I N 0.485 121.168 120.570 0.189 0.000 2.500 210 I HA -0.111 4.059 4.170 -0.000 0.000 0.252 210 I C 2.540 178.802 176.117 0.242 0.000 1.142 210 I CA 1.213 62.607 61.300 0.156 0.000 1.451 210 I CB -0.539 37.534 38.000 0.122 0.000 1.093 210 I HN 0.216 nan 8.210 nan 0.000 0.430 211 G N -0.401 108.666 108.800 0.444 0.000 2.448 211 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 211 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 211 G C 1.715 176.829 174.900 0.357 0.000 1.135 211 G CA 0.546 46.014 45.100 0.614 0.000 0.784 211 G HN 0.301 nan 8.290 nan 0.000 0.543 212 S N 0.157 116.016 115.700 0.264 0.000 2.406 212 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 212 S C 2.684 177.303 174.600 0.032 0.000 1.030 212 S CA 1.567 59.788 58.200 0.034 0.000 0.958 212 S CB -0.245 62.995 63.200 0.067 0.000 0.811 212 S HN 0.649 nan 8.310 nan 0.000 0.489 213 T N 0.127 114.737 114.554 0.094 0.000 2.951 213 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 213 T C 1.568 176.346 174.700 0.131 0.000 1.073 213 T CA 0.586 62.740 62.100 0.090 0.000 1.134 213 T CB -0.452 68.460 68.868 0.074 0.000 0.884 213 T HN 0.226 nan 8.240 nan 0.000 0.479 214 F N 2.069 121.969 119.950 -0.084 0.000 2.113 214 F HA 0.236 4.763 4.527 -0.000 0.000 0.297 214 F C 1.929 177.662 175.800 -0.113 0.000 1.103 214 F CA 0.266 58.175 58.000 -0.152 0.000 1.248 214 F CB -0.885 37.989 39.000 -0.211 0.000 0.999 214 F HN 0.172 nan 8.300 nan 0.000 0.475 215 L N -0.555 120.641 121.223 -0.046 0.000 2.141 215 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 215 L C 2.493 179.352 176.870 -0.018 0.000 1.094 215 L CA 0.881 55.611 54.840 -0.183 0.000 0.763 215 L CB -0.513 41.307 42.059 -0.398 0.000 0.908 215 L HN 0.070 nan 8.230 nan 0.000 0.437 216 I N -1.113 119.472 120.570 0.025 0.000 2.226 216 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 216 I C 2.418 178.711 176.117 0.294 0.000 1.100 216 I CA 0.964 62.328 61.300 0.106 0.000 1.374 216 I CB -0.195 37.883 38.000 0.130 0.000 1.057 216 I HN -0.003 nan 8.210 nan 0.000 0.413 217 V N 0.260 120.339 119.914 0.275 0.000 2.233 217 V HA -0.363 3.757 4.120 -0.000 0.000 0.247 217 V C 2.595 178.856 176.094 0.279 0.000 1.050 217 V CA 2.082 64.562 62.300 0.301 0.000 1.010 217 V CB -0.655 31.311 31.823 0.239 0.000 0.637 217 V HN 0.571 nan 8.190 nan 0.000 0.444 218 C N -0.619 118.834 119.300 0.256 0.000 2.398 218 C HA -0.222 4.238 4.460 -0.000 0.000 0.279 218 C C 2.525 177.672 174.990 0.261 0.000 1.250 218 C CA 1.315 60.530 59.018 0.329 0.000 1.786 218 C CB -1.400 26.506 27.740 0.276 0.000 2.018 218 C HN 0.654 nan 8.230 nan 0.000 0.494 219 F N 0.738 120.683 119.950 -0.009 0.000 2.075 219 F HA -0.078 4.449 4.527 -0.000 0.000 0.297 219 F C 1.970 177.619 175.800 -0.251 0.000 1.113 219 F CA 1.693 59.579 58.000 -0.190 0.000 1.218 219 F CB -0.679 38.102 39.000 -0.365 0.000 0.984 219 F HN 0.169 nan 8.300 nan 0.000 0.472 220 F N 0.575 120.538 119.950 0.020 0.000 2.171 220 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 220 F C 2.529 178.121 175.800 -0.346 0.000 1.090 220 F CA 1.457 59.367 58.000 -0.149 0.000 1.293 220 F CB -0.848 38.145 39.000 -0.012 0.000 1.013 220 F HN -0.156 nan 8.300 nan 0.000 0.486 221 R N -0.175 120.203 120.500 -0.205 0.000 2.127 221 R HA -0.225 4.115 4.340 -0.000 0.000 0.238 221 R C 2.123 177.968 176.300 -0.758 0.000 1.134 221 R CA 1.535 57.227 56.100 -0.679 0.000 0.975 221 R CB -0.477 29.462 30.300 -0.602 0.000 0.865 221 R HN 0.289 nan 8.270 nan 0.000 0.447 222 Q N 1.143 120.626 119.800 -0.529 0.000 2.083 222 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 222 Q C 1.960 177.603 176.000 -0.594 0.000 0.969 222 Q CA 1.279 56.801 55.803 -0.468 0.000 0.838 222 Q CB -0.214 28.346 28.738 -0.296 0.000 0.900 222 Q HN 0.310 nan 8.270 nan 0.000 0.436 223 L N 0.159 121.025 121.223 -0.595 0.000 2.079 223 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 223 L C 1.567 178.186 176.870 -0.419 0.000 1.081 223 L CA 1.507 56.022 54.840 -0.540 0.000 0.752 223 L CB -0.169 41.671 42.059 -0.365 0.000 0.896 223 L HN 0.203 nan 8.230 nan 0.000 0.433 224 K N -0.598 119.623 120.400 -0.299 0.000 2.504 224 K HA 0.047 4.367 4.320 -0.000 0.000 0.199 224 K C -0.193 176.526 176.600 0.198 0.000 1.028 224 K CA -0.148 56.118 56.287 -0.035 0.000 1.164 224 K CB 0.126 32.535 32.500 -0.152 0.000 0.877 224 K HN 0.039 nan 8.250 nan 0.000 0.508 225 F N -0.610 119.269 119.950 -0.119 0.000 3.069 225 F HA -0.338 4.189 4.527 -0.000 0.000 0.285 225 F C 1.028 176.841 175.800 0.022 0.000 0.827 225 F CA 0.669 58.643 58.000 -0.043 0.000 1.108 225 F CB -2.719 36.282 39.000 0.001 0.000 1.252 225 F HN 0.464 nan 8.300 nan 0.000 0.483 226 H N -1.873 117.088 119.070 -0.181 0.000 2.421 226 H HA -0.051 4.505 4.556 -0.000 0.000 0.298 226 H C 0.777 175.966 175.328 -0.232 0.000 1.087 226 H CA 0.740 56.617 56.048 -0.285 0.000 1.330 226 H CB 0.079 29.523 29.762 -0.530 0.000 1.388 226 H HN 0.108 nan 8.280 nan 0.000 0.526 227 F N 1.283 121.306 119.950 0.122 0.000 2.385 227 F HA 0.200 4.727 4.527 -0.000 0.000 0.336 227 F C 0.980 176.838 175.800 0.096 0.000 1.100 227 F CA -1.002 57.056 58.000 0.096 0.000 1.116 227 F CB 1.080 40.103 39.000 0.038 0.000 1.166 227 F HN -0.126 nan 8.300 nan 0.000 0.511 228 T N -2.548 112.214 114.554 0.345 0.000 2.940 228 T HA 0.315 4.665 4.350 -0.000 0.000 0.288 228 T C 0.989 175.860 174.700 0.284 0.000 1.033 228 T CA -0.210 62.032 62.100 0.237 0.000 1.033 228 T CB 1.423 70.394 68.868 0.171 0.000 1.079 228 T HN 0.617 nan 8.240 nan 0.000 0.496 229 S N 0.992 116.806 115.700 0.190 0.000 2.520 229 S HA -0.173 4.297 4.470 -0.000 0.000 0.249 229 S C 1.174 175.916 174.600 0.236 0.000 0.983 229 S CA 1.536 59.843 58.200 0.179 0.000 0.958 229 S CB -0.745 62.510 63.200 0.092 0.000 0.750 229 S HN 0.836 nan 8.310 nan 0.000 0.527 230 N N -0.692 118.106 118.700 0.163 0.000 2.325 230 N HA 0.196 4.936 4.740 -0.000 0.000 0.220 230 N C -0.223 175.183 175.510 -0.173 0.000 1.176 230 N CA -0.195 52.854 53.050 -0.002 0.000 0.861 230 N CB 0.667 39.175 38.487 0.036 0.000 1.230 230 N HN 0.598 nan 8.380 nan 0.000 0.479 231 H N 0.499 119.495 119.070 -0.122 0.000 2.638 231 H HA 0.257 4.813 4.556 -0.000 0.000 0.317 231 H C -0.841 174.498 175.328 0.018 0.000 1.006 231 H CA -0.544 55.446 56.048 -0.096 0.000 1.222 231 H CB 0.131 29.913 29.762 0.033 0.000 1.419 231 H HN 0.241 nan 8.280 nan 0.000 0.489 232 H N 4.191 123.480 119.070 0.365 0.000 3.385 232 H HA -0.042 4.514 4.556 -0.000 0.000 0.205 232 H C -0.375 174.998 175.328 0.074 0.000 1.317 232 H CA -0.398 55.759 56.048 0.180 0.000 1.289 232 H CB -1.027 28.620 29.762 -0.192 0.000 2.427 232 H HN 0.526 nan 8.280 nan 0.000 0.522 233 F N 2.957 123.021 119.950 0.190 0.000 2.126 233 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 233 F C 2.363 178.153 175.800 -0.017 0.000 1.096 233 F CA 2.216 60.233 58.000 0.029 0.000 1.255 233 F CB -0.300 38.724 39.000 0.040 0.000 0.997 233 F HN 0.433 nan 8.300 nan 0.000 0.479 234 G N -0.644 108.201 108.800 0.075 0.000 2.475 234 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 234 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 234 G C 1.614 176.335 174.900 -0.299 0.000 1.125 234 G CA 1.018 46.125 45.100 0.012 0.000 0.755 234 G HN 0.471 nan 8.290 nan 0.000 0.565 235 F N 1.215 120.826 119.950 -0.564 0.000 2.270 235 F HA 0.172 4.699 4.527 -0.000 0.000 0.295 235 F C 2.609 177.954 175.800 -0.757 0.000 1.087 235 F CA 1.145 58.718 58.000 -0.713 0.000 1.365 235 F CB 0.045 38.518 39.000 -0.879 0.000 1.056 235 F HN 0.213 nan 8.300 nan 0.000 0.506 236 E N 0.535 120.292 120.200 -0.739 0.000 2.031 236 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 236 E C 2.418 178.136 176.600 -1.469 0.000 0.994 236 E CA 1.172 56.926 56.400 -1.077 0.000 0.800 236 E CB -0.611 28.502 29.700 -0.980 0.000 0.752 236 E HN 0.455 nan 8.360 nan 0.000 0.447 237 A N 1.656 123.562 122.820 -1.523 0.000 1.883 237 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 237 A C 2.519 179.723 177.584 -0.634 0.000 1.186 237 A CA 1.978 53.427 52.037 -0.979 0.000 0.624 237 A CB -1.348 17.261 19.000 -0.651 0.000 0.822 237 A HN 0.366 nan 8.150 nan 0.000 0.444 238 G N -0.752 107.361 108.800 -1.146 0.000 2.442 238 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.219 238 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.219 238 G C 1.671 176.113 174.900 -0.763 0.000 1.141 238 G CA 1.511 45.740 45.100 -1.452 0.000 0.763 238 G HN 0.856 nan 8.290 nan 0.000 0.554 239 A N -0.293 122.018 122.820 -0.849 0.000 1.970 239 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 239 A C 2.152 179.683 177.584 -0.088 0.000 1.170 239 A CA 1.189 52.873 52.037 -0.589 0.000 0.645 239 A CB -0.470 18.064 19.000 -0.778 0.000 0.816 239 A HN 0.407 nan 8.150 nan 0.000 0.447 240 W N -1.123 120.091 121.300 -0.144 0.000 2.355 240 W HA -0.120 4.540 4.660 -0.000 0.000 0.309 240 W C 2.145 178.764 176.519 0.166 0.000 1.206 240 W CA 0.871 58.252 57.345 0.061 0.000 1.284 240 W CB -1.542 27.955 29.460 0.062 0.000 1.145 240 W HN 0.537 nan 8.180 nan 0.000 0.502 241 Y N -0.997 119.486 120.300 0.306 0.000 2.224 241 Y HA -0.258 4.292 4.550 -0.000 0.000 0.289 241 Y C 2.572 178.683 175.900 0.351 0.000 1.146 241 Y CA 2.052 60.357 58.100 0.340 0.000 1.182 241 Y CB -0.816 37.861 38.460 0.362 0.000 0.983 241 Y HN -0.017 nan 8.280 nan 0.000 0.524 242 W N -0.157 121.180 121.300 0.063 0.000 2.402 242 W HA -0.226 4.434 4.660 -0.000 0.000 0.286 242 W C 1.751 178.193 176.519 -0.129 0.000 1.221 242 W CA 1.751 59.030 57.345 -0.109 0.000 1.257 242 W CB -0.239 29.043 29.460 -0.297 0.000 1.120 242 W HN 0.229 nan 8.180 nan 0.000 0.551 243 H N -0.703 118.464 119.070 0.161 0.000 2.428 243 H HA -0.136 4.420 4.556 -0.000 0.000 0.296 243 H C 1.883 177.214 175.328 0.005 0.000 1.062 243 H CA 1.482 57.556 56.048 0.043 0.000 1.350 243 H CB -1.053 28.777 29.762 0.113 0.000 1.403 243 H HN 0.221 nan 8.280 nan 0.000 0.533 244 F N 1.367 121.310 119.950 -0.011 0.000 2.102 244 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 244 F C 2.218 177.892 175.800 -0.209 0.000 1.105 244 F CA 0.861 58.793 58.000 -0.113 0.000 1.239 244 F CB -0.747 38.142 39.000 -0.186 0.000 0.991 244 F HN -0.148 nan 8.300 nan 0.000 0.474 245 V N 1.187 120.876 119.914 -0.376 0.000 2.392 245 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 245 V C 2.068 177.916 176.094 -0.411 0.000 1.059 245 V CA 2.292 64.246 62.300 -0.577 0.000 1.051 245 V CB -0.780 30.657 31.823 -0.642 0.000 0.658 245 V HN 0.373 nan 8.190 nan 0.000 0.455 246 D N -0.137 120.036 120.400 -0.377 0.000 2.084 246 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 246 D C 2.208 178.461 176.300 -0.078 0.000 0.985 246 D CA 1.296 55.172 54.000 -0.207 0.000 0.826 246 D CB -0.711 40.013 40.800 -0.126 0.000 0.978 246 D HN 0.322 nan 8.370 nan 0.000 0.456 247 V N 1.209 121.072 119.914 -0.084 0.000 2.317 247 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 247 V C 2.711 178.837 176.094 0.054 0.000 1.065 247 V CA 1.269 63.561 62.300 -0.014 0.000 1.049 247 V CB -0.612 31.247 31.823 0.059 0.000 0.651 247 V HN 0.061 nan 8.190 nan 0.000 0.450 248 V N -0.816 118.993 119.914 -0.175 0.000 2.407 248 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 248 V C 2.083 178.142 176.094 -0.058 0.000 1.055 248 V CA 2.312 64.488 62.300 -0.207 0.000 1.049 248 V CB -0.669 30.716 31.823 -0.729 0.000 0.662 248 V HN 0.820 nan 8.190 nan 0.000 0.455 249 W N 0.265 121.382 121.300 -0.305 0.000 2.388 249 W HA -0.120 4.540 4.660 -0.000 0.000 0.294 249 W C 1.982 178.430 176.519 -0.118 0.000 1.212 249 W CA 1.289 58.418 57.345 -0.359 0.000 1.271 249 W CB -0.139 29.106 29.460 -0.358 0.000 1.126 249 W HN 0.251 nan 8.180 nan 0.000 0.535 250 L N -0.396 120.753 121.223 -0.124 0.000 2.093 250 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 250 L C 2.456 179.179 176.870 -0.245 0.000 1.085 250 L CA 1.245 55.946 54.840 -0.231 0.000 0.755 250 L CB -1.085 40.818 42.059 -0.259 0.000 0.904 250 L HN -0.168 nan 8.230 nan 0.000 0.435 251 F N -0.275 119.614 119.950 -0.102 0.000 2.259 251 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 251 F C 2.276 178.174 175.800 0.163 0.000 1.088 251 F CA 1.046 59.028 58.000 -0.029 0.000 1.358 251 F CB -0.357 38.497 39.000 -0.242 0.000 1.040 251 F HN -0.076 nan 8.300 nan 0.000 0.505 252 L N -1.596 119.742 121.223 0.192 0.000 2.005 252 L HA -0.260 4.080 4.340 -0.000 0.000 0.207 252 L C 2.399 179.147 176.870 -0.203 0.000 1.072 252 L CA 1.483 56.272 54.840 -0.085 0.000 0.744 252 L CB -0.793 41.056 42.059 -0.350 0.000 0.895 252 L HN 0.124 nan 8.230 nan 0.000 0.433 253 Y N 0.497 120.411 120.300 -0.643 0.000 2.030 253 Y HA -0.304 4.246 4.550 -0.000 0.000 0.274 253 Y C 2.455 178.318 175.900 -0.062 0.000 1.153 253 Y CA 2.051 59.820 58.100 -0.552 0.000 1.115 253 Y CB -0.569 37.375 38.460 -0.860 0.000 0.969 253 Y HN -0.162 nan 8.280 nan 0.000 0.488 254 V N -0.691 119.234 119.914 0.019 0.000 2.568 254 V HA -0.299 3.821 4.120 -0.000 0.000 0.253 254 V C 2.237 178.513 176.094 0.302 0.000 1.072 254 V CA 2.050 64.496 62.300 0.243 0.000 1.084 254 V CB -0.727 31.251 31.823 0.258 0.000 0.676 254 V HN 0.419 nan 8.190 nan 0.000 0.469 255 S N -0.657 115.161 115.700 0.196 0.000 2.384 255 S HA 0.175 4.645 4.470 -0.000 0.000 0.217 255 S C 1.791 176.403 174.600 0.020 0.000 1.041 255 S CA 0.861 59.173 58.200 0.187 0.000 0.948 255 S CB 0.022 63.308 63.200 0.144 0.000 0.872 255 S HN 0.441 nan 8.310 nan 0.000 0.512 256 I N -0.042 120.320 120.570 -0.347 0.000 2.296 256 I HA -0.063 4.107 4.170 -0.000 0.000 0.242 256 I C 1.952 178.026 176.117 -0.071 0.000 1.087 256 I CA 1.132 62.152 61.300 -0.467 0.000 1.393 256 I CB -0.333 37.213 38.000 -0.756 0.000 1.093 256 I HN 0.235 nan 8.210 nan 0.000 0.421 257 Y N -0.598 119.642 120.300 -0.100 0.000 2.200 257 Y HA -0.249 4.301 4.550 -0.000 0.000 0.290 257 Y C 2.234 178.150 175.900 0.027 0.000 1.137 257 Y CA 1.599 59.674 58.100 -0.043 0.000 1.163 257 Y CB -0.366 37.945 38.460 -0.249 0.000 0.988 257 Y HN 0.250 nan 8.280 nan 0.000 0.518 258 W N -1.067 120.174 121.300 -0.098 0.000 2.816 258 W HA -0.040 4.620 4.660 -0.000 0.000 0.302 258 W C 2.222 178.802 176.519 0.102 0.000 1.063 258 W CA 0.073 57.380 57.345 -0.062 0.000 1.644 258 W CB -1.540 27.832 29.460 -0.148 0.000 1.201 258 W HN 0.176 nan 8.180 nan 0.000 0.506 259 W N 1.371 122.771 121.300 0.165 0.000 2.329 259 W HA -0.098 4.562 4.660 -0.000 0.000 0.324 259 W C 2.263 178.894 176.519 0.187 0.000 1.222 259 W CA 3.212 60.598 57.345 0.068 0.000 1.270 259 W CB -1.029 28.506 29.460 0.123 0.000 1.167 259 W HN 0.009 nan 8.180 nan 0.000 0.467 260 G N 0.444 109.585 108.800 0.569 0.000 3.028 260 G HA2 0.211 4.171 3.960 -0.000 0.000 0.205 260 G HA3 0.211 4.171 3.960 -0.000 0.000 0.205 260 G C -0.216 174.967 174.900 0.472 0.000 1.182 260 G CA 0.620 46.014 45.100 0.489 0.000 0.860 260 G HN 0.161 nan 8.290 nan 0.000 0.507 261 S N 0.000 115.825 115.700 0.209 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.286 58.200 0.143 0.000 1.107 261 S CB 0.000 63.323 63.200 0.205 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517