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 1d9k_1_G DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGSGI TVYQSPGDIG QYTFEFDGDE LFYVDLDKKE TVWMLPEFAQ DATA SEQUENCE LRRFEPQGGL QNIATGKHNL EILTKRSNST PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVTD GVYETSFFVN RDYSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHWEP EI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.111 176.117 -0.010 0.000 1.063 1 I CA 0.000 61.298 61.300 -0.002 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 E N 1.892 122.083 120.200 -0.015 0.000 2.199 2 E HA 0.801 5.151 4.350 -0.000 0.000 0.265 2 E C -1.784 174.799 176.600 -0.028 0.000 0.882 2 E CA -0.384 56.001 56.400 -0.026 0.000 0.759 2 E CB 2.451 32.133 29.700 -0.030 0.000 1.148 2 E HN 0.773 nan 8.360 nan 0.000 0.412 3 A N 3.704 126.500 122.820 -0.040 0.000 2.524 3 A HA 0.427 4.747 4.320 -0.000 0.000 0.286 3 A C -0.050 177.475 177.584 -0.098 0.000 1.203 3 A CA -0.493 51.518 52.037 -0.043 0.000 0.736 3 A CB 1.255 20.248 19.000 -0.012 0.000 1.322 3 A HN 0.618 nan 8.150 nan 0.000 0.424 4 D N 0.159 120.488 120.400 -0.118 0.000 2.144 4 D HA 0.056 4.696 4.640 -0.000 0.000 0.200 4 D C 0.166 176.121 176.300 -0.575 0.000 0.978 4 D CA 1.876 55.703 54.000 -0.289 0.000 0.833 4 D CB 0.005 40.686 40.800 -0.197 0.000 0.961 4 D HN 0.481 nan 8.370 nan 0.000 0.470 5 H N -1.887 117.158 119.070 -0.041 0.000 3.016 5 H HA 0.486 5.042 4.556 -0.000 0.000 0.362 5 H C -1.105 174.149 175.328 -0.125 0.000 1.233 5 H CA -0.743 55.216 56.048 -0.149 0.000 1.124 5 H CB 1.686 31.379 29.762 -0.115 0.000 1.850 5 H HN -0.338 nan 8.280 nan 0.000 0.549 6 V N 1.017 120.864 119.914 -0.113 0.000 2.443 6 V HA 0.455 4.575 4.120 -0.000 0.000 0.293 6 V C 0.345 176.467 176.094 0.047 0.000 1.021 6 V CA -0.774 61.510 62.300 -0.027 0.000 0.848 6 V CB 1.703 33.505 31.823 -0.035 0.000 0.998 6 V HN 0.907 nan 8.190 nan 0.000 0.424 7 G N 2.502 111.422 108.800 0.201 0.000 2.716 7 G HA2 0.505 4.465 3.960 -0.000 0.000 0.333 7 G HA3 0.505 4.465 3.960 -0.000 0.000 0.333 7 G C -0.216 174.698 174.900 0.024 0.000 1.168 7 G CA -0.125 45.139 45.100 0.273 0.000 1.064 7 G HN 0.578 nan 8.290 nan 0.000 0.479 8 S N 0.835 116.507 115.700 -0.047 0.000 2.707 8 S HA 0.602 5.072 4.470 -0.000 0.000 0.276 8 S C 1.317 175.657 174.600 -0.434 0.000 1.179 8 S CA 0.285 58.387 58.200 -0.163 0.000 0.992 8 S CB 0.818 63.960 63.200 -0.096 0.000 1.030 8 S HN 1.285 nan 8.310 nan 0.000 0.554 9 G N 1.698 109.890 108.800 -1.014 0.000 2.256 9 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.269 9 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.269 9 G C -0.370 174.280 174.900 -0.416 0.000 0.443 9 G CA 0.361 45.066 45.100 -0.657 0.000 1.051 9 G HN 0.470 nan 8.290 nan 0.000 0.442 10 I N 2.127 122.441 120.570 -0.427 0.000 2.276 10 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 10 I C 0.948 177.018 176.117 -0.079 0.000 1.109 10 I CA -0.183 61.014 61.300 -0.172 0.000 1.229 10 I CB 0.684 38.608 38.000 -0.126 0.000 1.452 10 I HN 0.132 nan 8.210 nan 0.000 0.497 11 T N 4.598 119.208 114.554 0.095 0.000 2.901 11 T HA 0.485 4.835 4.350 -0.000 0.000 0.301 11 T C 0.089 174.859 174.700 0.118 0.000 1.012 11 T CA -0.408 61.820 62.100 0.213 0.000 1.135 11 T CB 1.144 70.185 68.868 0.288 0.000 0.936 11 T HN 0.197 nan 8.240 nan 0.000 0.539 12 V N 3.476 123.440 119.914 0.083 0.000 2.668 12 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 12 V C -1.382 174.745 176.094 0.054 0.000 1.071 12 V CA -0.938 61.387 62.300 0.042 0.000 0.894 12 V CB 1.756 33.509 31.823 -0.118 0.000 1.008 12 V HN 0.904 nan 8.190 nan 0.000 0.425 13 Y N 3.518 123.813 120.300 -0.009 0.000 2.499 13 Y HA 0.715 5.265 4.550 -0.000 0.000 0.347 13 Y C -0.167 175.729 175.900 -0.007 0.000 0.987 13 Y CA -0.253 57.840 58.100 -0.013 0.000 1.044 13 Y CB 2.163 40.632 38.460 0.016 0.000 1.245 13 Y HN 0.633 nan 8.280 nan 0.000 0.461 14 Q N 2.561 122.361 119.800 -0.001 0.000 2.418 14 Q HA 0.629 4.969 4.340 -0.000 0.000 0.282 14 Q C -1.922 174.117 176.000 0.064 0.000 1.044 14 Q CA -0.661 55.174 55.803 0.053 0.000 0.813 14 Q CB 2.437 31.144 28.738 -0.051 0.000 1.428 14 Q HN 0.667 nan 8.270 nan 0.000 0.402 15 S N 1.464 117.224 115.700 0.101 0.000 2.564 15 S HA 0.765 5.235 4.470 -0.000 0.000 0.274 15 S C -2.544 172.084 174.600 0.047 0.000 1.124 15 S CA -0.896 57.358 58.200 0.090 0.000 0.869 15 S CB 1.372 64.653 63.200 0.136 0.000 1.105 15 S HN 0.640 nan 8.310 nan 0.000 0.472 16 P HA 0.719 nan 4.420 nan 0.000 0.284 16 P C 0.602 177.915 177.300 0.021 0.000 1.292 16 P CA 0.015 63.133 63.100 0.029 0.000 0.800 16 P CB 0.411 32.116 31.700 0.009 0.000 1.188 17 G N -1.211 107.599 108.800 0.016 0.000 2.238 17 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 17 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 17 G C -0.157 174.722 174.900 -0.035 0.000 0.996 17 G CA 0.176 45.277 45.100 0.001 0.000 0.632 17 G HN 0.741 nan 8.290 nan 0.000 0.503 18 D N -0.593 119.778 120.400 -0.048 0.000 3.241 18 D HA -0.111 4.529 4.640 -0.000 0.000 0.248 18 D C -0.073 176.007 176.300 -0.366 0.000 1.093 18 D CA 0.740 54.654 54.000 -0.143 0.000 0.940 18 D CB -0.871 39.913 40.800 -0.027 0.000 0.980 18 D HN 0.555 nan 8.370 nan 0.000 0.421 19 I N 1.204 121.462 120.570 -0.520 0.000 2.396 19 I HA 0.669 4.839 4.170 -0.000 0.000 0.292 19 I C 1.287 176.960 176.117 -0.740 0.000 0.999 19 I CA 0.189 61.194 61.300 -0.492 0.000 1.310 19 I CB 1.670 39.472 38.000 -0.331 0.000 1.404 19 I HN 0.287 nan 8.210 nan 0.000 0.496 20 G N 5.019 113.543 108.800 -0.460 0.000 2.759 20 G HA2 0.603 4.563 3.960 -0.000 0.000 0.297 20 G HA3 0.603 4.563 3.960 -0.000 0.000 0.297 20 G C -1.686 173.112 174.900 -0.170 0.000 1.434 20 G CA -0.447 44.465 45.100 -0.312 0.000 0.980 20 G HN 0.450 nan 8.290 nan 0.000 0.531 21 Q N 0.847 120.589 119.800 -0.098 0.000 2.331 21 Q HA 0.266 4.606 4.340 -0.000 0.000 0.249 21 Q C -2.215 173.808 176.000 0.038 0.000 0.913 21 Q CA -0.752 55.013 55.803 -0.064 0.000 0.874 21 Q CB 2.477 31.078 28.738 -0.229 0.000 1.384 21 Q HN 0.635 nan 8.270 nan 0.000 0.427 22 Y N 2.783 123.071 120.300 -0.020 0.000 2.330 22 Y HA 0.623 5.173 4.550 -0.000 0.000 0.336 22 Y C -0.866 174.995 175.900 -0.064 0.000 1.036 22 Y CA 0.109 58.203 58.100 -0.009 0.000 1.125 22 Y CB 1.404 39.892 38.460 0.047 0.000 1.194 22 Y HN 0.526 nan 8.280 nan 0.000 0.469 23 T N 3.145 117.356 114.554 -0.573 0.000 2.916 23 T HA 0.527 4.877 4.350 -0.000 0.000 0.305 23 T C -1.449 172.867 174.700 -0.641 0.000 1.119 23 T CA -0.724 61.045 62.100 -0.552 0.000 1.008 23 T CB 1.404 70.051 68.868 -0.367 0.000 1.129 23 T HN 0.326 nan 8.240 nan 0.000 0.480 24 F N 0.987 120.268 119.950 -1.115 0.000 2.458 24 F HA 0.664 5.191 4.527 -0.000 0.000 0.336 24 F C 0.457 175.951 175.800 -0.510 0.000 1.114 24 F CA -0.978 56.446 58.000 -0.960 0.000 0.987 24 F CB 1.905 39.956 39.000 -1.581 0.000 1.130 24 F HN 0.702 nan 8.300 nan 0.000 0.458 25 E N 2.823 122.893 120.200 -0.216 0.000 2.317 25 E HA 0.498 4.848 4.350 -0.000 0.000 0.270 25 E C -1.931 174.768 176.600 0.165 0.000 0.885 25 E CA -0.849 55.547 56.400 -0.006 0.000 0.760 25 E CB 2.769 32.463 29.700 -0.009 0.000 1.227 25 E HN 0.389 nan 8.360 nan 0.000 0.434 26 F N 2.703 122.694 119.950 0.068 0.000 2.607 26 F HA 0.232 4.759 4.527 -0.000 0.000 0.322 26 F C -0.408 175.471 175.800 0.132 0.000 1.176 26 F CA -0.585 57.473 58.000 0.097 0.000 0.977 26 F CB 1.106 40.189 39.000 0.140 0.000 1.242 26 F HN 0.567 nan 8.300 nan 0.000 0.465 27 D N 3.265 123.447 120.400 -0.364 0.000 2.554 27 D HA -0.191 4.449 4.640 -0.000 0.000 0.178 27 D C 1.237 177.529 176.300 -0.014 0.000 1.054 27 D CA 2.452 56.320 54.000 -0.219 0.000 1.052 27 D CB -1.209 39.475 40.800 -0.194 0.000 1.112 27 D HN 1.388 nan 8.370 nan 0.000 0.448 28 G N -0.985 107.866 108.800 0.084 0.000 2.255 28 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.196 28 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.196 28 G C -0.206 174.879 174.900 0.308 0.000 0.998 28 G CA 0.203 45.409 45.100 0.176 0.000 0.656 28 G HN 0.362 nan 8.290 nan 0.000 0.490 29 D N 0.838 121.408 120.400 0.284 0.000 2.294 29 D HA 0.360 5.000 4.640 -0.000 0.000 0.250 29 D C 0.086 176.639 176.300 0.421 0.000 1.058 29 D CA -0.269 53.962 54.000 0.385 0.000 0.950 29 D CB 1.107 42.052 40.800 0.241 0.000 1.158 29 D HN 0.262 nan 8.370 nan 0.000 0.453 30 E N 1.967 122.442 120.200 0.458 0.000 2.159 30 E HA 0.015 4.365 4.350 -0.000 0.000 0.272 30 E C 0.898 177.568 176.600 0.117 0.000 1.138 30 E CA -0.167 56.287 56.400 0.090 0.000 0.915 30 E CB 0.500 30.153 29.700 -0.077 0.000 1.028 30 E HN 0.400 nan 8.360 nan 0.000 0.423 31 L N 5.414 126.697 121.223 0.099 0.000 1.973 31 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 31 L C 0.547 177.581 176.870 0.274 0.000 1.073 31 L CA 1.320 56.313 54.840 0.256 0.000 0.746 31 L CB 0.022 42.247 42.059 0.277 0.000 0.891 31 L HN 0.572 nan 8.230 nan 0.000 0.433 32 F N -3.181 116.691 119.950 -0.131 0.000 2.799 32 F HA 0.434 4.961 4.527 -0.000 0.000 0.316 32 F C -1.079 174.569 175.800 -0.254 0.000 1.155 32 F CA -1.860 55.946 58.000 -0.324 0.000 0.916 32 F CB 0.601 38.983 39.000 -1.030 0.000 1.294 32 F HN -0.008 nan 8.300 nan 0.000 0.447 33 Y N -0.172 120.085 120.300 -0.071 0.000 2.638 33 Y HA 0.890 5.440 4.550 -0.000 0.000 0.339 33 Y C -2.068 173.875 175.900 0.071 0.000 1.084 33 Y CA -1.851 56.187 58.100 -0.104 0.000 1.068 33 Y CB 1.648 40.024 38.460 -0.141 0.000 1.294 33 Y HN 0.580 nan 8.280 nan 0.000 0.480 34 V N 1.935 121.820 119.914 -0.048 0.000 2.417 34 V HA 0.208 4.328 4.120 -0.000 0.000 0.291 34 V C -0.895 175.170 176.094 -0.048 0.000 1.024 34 V CA -0.680 61.553 62.300 -0.112 0.000 0.861 34 V CB 1.315 33.215 31.823 0.128 0.000 0.985 34 V HN 0.804 nan 8.190 nan 0.000 0.436 35 D N 4.189 124.497 120.400 -0.153 0.000 2.416 35 D HA 0.165 4.805 4.640 -0.000 0.000 0.240 35 D C 1.207 177.524 176.300 0.028 0.000 1.250 35 D CA 0.014 54.033 54.000 0.031 0.000 0.967 35 D CB 0.548 41.354 40.800 0.009 0.000 1.059 35 D HN 0.500 nan 8.370 nan 0.000 0.512 36 L N 2.136 123.393 121.223 0.057 0.000 2.556 36 L HA -0.120 4.220 4.340 -0.000 0.000 0.230 36 L C 0.875 177.759 176.870 0.022 0.000 1.163 36 L CA 0.873 55.734 54.840 0.036 0.000 0.819 36 L CB -0.172 41.910 42.059 0.039 0.000 0.939 36 L HN 0.391 nan 8.230 nan 0.000 0.452 37 D N -0.687 119.728 120.400 0.024 0.000 2.423 37 D HA -0.001 4.639 4.640 -0.000 0.000 0.208 37 D C 1.680 177.987 176.300 0.012 0.000 1.068 37 D CA 0.344 54.354 54.000 0.017 0.000 0.860 37 D CB 0.506 41.318 40.800 0.020 0.000 0.992 37 D HN 0.291 nan 8.370 nan 0.000 0.504 38 K N 0.701 121.107 120.400 0.009 0.000 2.355 38 K HA 0.097 4.417 4.320 -0.000 0.000 0.198 38 K C -0.162 176.431 176.600 -0.011 0.000 1.039 38 K CA -0.070 56.217 56.287 0.001 0.000 1.075 38 K CB 0.848 33.349 32.500 0.002 0.000 0.870 38 K HN -0.168 nan 8.250 nan 0.000 0.540 39 K N 1.728 122.120 120.400 -0.014 0.000 3.419 39 K HA -0.208 4.112 4.320 -0.000 0.000 0.272 39 K C -0.956 175.623 176.600 -0.035 0.000 0.973 39 K CA 0.642 56.915 56.287 -0.023 0.000 0.749 39 K CB -1.028 31.458 32.500 -0.023 0.000 1.403 39 K HN 0.241 nan 8.250 nan 0.000 0.456 40 E N -0.490 119.678 120.200 -0.052 0.000 2.340 40 E HA 0.284 4.633 4.350 -0.000 0.000 0.273 40 E C -1.025 175.490 176.600 -0.142 0.000 0.891 40 E CA -0.764 55.590 56.400 -0.076 0.000 0.757 40 E CB 1.737 31.398 29.700 -0.065 0.000 1.231 40 E HN 0.103 nan 8.360 nan 0.000 0.439 41 T N 1.983 116.443 114.554 -0.157 0.000 2.728 41 T HA 0.355 4.705 4.350 -0.000 0.000 0.296 41 T C -0.629 173.852 174.700 -0.364 0.000 0.940 41 T CA -0.583 61.320 62.100 -0.328 0.000 1.013 41 T CB 0.333 68.963 68.868 -0.397 0.000 0.912 41 T HN 0.215 nan 8.240 nan 0.000 0.484 42 V N 1.991 121.608 119.914 -0.494 0.000 2.378 42 V HA 0.586 4.706 4.120 -0.000 0.000 0.288 42 V C -0.881 175.102 176.094 -0.186 0.000 1.016 42 V CA -1.487 60.639 62.300 -0.290 0.000 0.840 42 V CB 0.610 32.217 31.823 -0.359 0.000 0.994 42 V HN 0.800 nan 8.190 nan 0.000 0.431 43 W N 3.272 124.603 121.300 0.051 0.000 2.381 43 W HA 0.625 5.285 4.660 -0.000 0.000 0.329 43 W C 1.450 178.052 176.519 0.138 0.000 1.157 43 W CA -0.839 56.597 57.345 0.152 0.000 1.240 43 W CB 1.448 30.982 29.460 0.123 0.000 1.199 43 W HN 0.590 nan 8.180 nan 0.000 0.579 44 M N 1.574 121.384 119.600 0.349 0.000 2.175 44 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 44 M C -0.075 176.321 176.300 0.160 0.000 1.063 44 M CA 1.624 57.071 55.300 0.244 0.000 1.119 44 M CB 0.016 32.730 32.600 0.191 0.000 1.377 44 M HN 0.277 nan 8.290 nan 0.000 0.415 45 L N -0.652 120.626 121.223 0.092 0.000 2.335 45 L HA 0.434 4.773 4.340 -0.000 0.000 0.268 45 L C -2.090 174.832 176.870 0.088 0.000 1.037 45 L CA -1.986 52.855 54.840 0.003 0.000 0.895 45 L CB -0.506 41.412 42.059 -0.236 0.000 1.266 45 L HN -0.106 nan 8.230 nan 0.000 0.439 46 P HA -0.315 nan 4.420 nan 0.000 0.211 46 P C 1.338 178.652 177.300 0.024 0.000 0.948 46 P CA 1.860 65.006 63.100 0.076 0.000 1.010 46 P CB 0.133 31.868 31.700 0.057 0.000 0.737 47 E N -0.564 119.659 120.200 0.038 0.000 2.483 47 E HA -0.218 4.132 4.350 -0.000 0.000 0.205 47 E C 1.762 178.366 176.600 0.007 0.000 1.075 47 E CA 1.118 57.526 56.400 0.012 0.000 0.889 47 E CB -1.313 28.405 29.700 0.031 0.000 0.816 47 E HN 0.258 nan 8.360 nan 0.000 0.567 48 F N 1.392 121.211 119.950 -0.218 0.000 2.259 48 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 48 F C 2.423 177.848 175.800 -0.626 0.000 1.088 48 F CA 0.567 58.368 58.000 -0.331 0.000 1.358 48 F CB -0.619 38.220 39.000 -0.269 0.000 1.040 48 F HN 0.155 nan 8.300 nan 0.000 0.505 49 A N 0.393 122.883 122.820 -0.550 0.000 2.021 49 A HA -0.241 4.079 4.320 -0.000 0.000 0.206 49 A C 1.192 178.529 177.584 -0.410 0.000 1.210 49 A CA 1.366 52.979 52.037 -0.707 0.000 0.733 49 A CB -1.436 17.331 19.000 -0.389 0.000 0.839 49 A HN 0.465 nan 8.150 nan 0.000 0.495 50 Q N -0.140 119.520 119.800 -0.233 0.000 2.605 50 Q HA 0.223 4.563 4.340 -0.000 0.000 0.184 50 Q C -0.504 175.392 176.000 -0.174 0.000 1.188 50 Q CA 0.677 56.384 55.803 -0.161 0.000 0.906 50 Q CB -0.466 28.211 28.738 -0.102 0.000 1.695 50 Q HN 0.592 nan 8.270 nan 0.000 0.479 51 L N 0.135 121.227 121.223 -0.219 0.000 5.620 51 L HA 0.091 4.431 4.340 -0.000 0.000 0.568 51 L C -0.641 176.085 176.870 -0.239 0.000 0.669 51 L CA -0.091 54.617 54.840 -0.218 0.000 2.361 51 L CB 0.529 42.430 42.059 -0.263 0.000 1.820 51 L HN 0.626 nan 8.230 nan 0.000 0.571 52 R N -0.185 120.160 120.500 -0.257 0.000 3.197 52 R HA 0.558 4.898 4.340 -0.000 0.000 0.261 52 R C -1.690 174.521 176.300 -0.149 0.000 1.015 52 R CA -0.907 55.081 56.100 -0.187 0.000 0.949 52 R CB 1.253 31.419 30.300 -0.223 0.000 1.256 52 R HN -0.068 nan 8.270 nan 0.000 0.514 53 R N 3.102 123.626 120.500 0.040 0.000 2.566 53 R HA 0.389 4.729 4.340 -0.000 0.000 0.271 53 R C -2.038 174.386 176.300 0.207 0.000 1.071 53 R CA -0.605 55.586 56.100 0.152 0.000 0.915 53 R CB 1.951 32.277 30.300 0.043 0.000 1.228 53 R HN 0.654 nan 8.270 nan 0.000 0.449 54 F N 2.411 122.365 119.950 0.008 0.000 2.458 54 F HA 0.368 4.895 4.527 -0.000 0.000 0.336 54 F C -0.226 175.478 175.800 -0.161 0.000 1.114 54 F CA -0.691 57.220 58.000 -0.149 0.000 0.987 54 F CB 1.651 40.373 39.000 -0.463 0.000 1.130 54 F HN 0.544 nan 8.300 nan 0.000 0.458 55 E N 8.154 127.961 120.200 -0.655 0.000 2.217 55 E HA 0.223 4.573 4.350 -0.000 0.000 0.279 55 E C -1.709 174.610 176.600 -0.467 0.000 1.068 55 E CA -2.234 53.894 56.400 -0.453 0.000 0.882 55 E CB 0.965 30.439 29.700 -0.376 0.000 1.039 55 E HN 0.304 nan 8.360 nan 0.000 0.418 56 P HA -0.297 nan 4.420 nan 0.000 0.218 56 P C 0.789 178.031 177.300 -0.098 0.000 1.154 56 P CA 1.326 64.411 63.100 -0.026 0.000 0.872 56 P CB 0.267 31.944 31.700 -0.038 0.000 0.790 57 Q N -0.345 119.363 119.800 -0.153 0.000 2.007 57 Q HA -0.234 4.106 4.340 -0.000 0.000 0.214 57 Q C 2.470 178.366 176.000 -0.172 0.000 1.031 57 Q CA 2.426 58.141 55.803 -0.146 0.000 0.886 57 Q CB -2.070 26.578 28.738 -0.149 0.000 0.992 57 Q HN 0.342 nan 8.270 nan 0.000 0.415 58 G N 0.586 109.247 108.800 -0.231 0.000 2.596 58 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.223 58 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.223 58 G C 1.457 176.180 174.900 -0.294 0.000 1.120 58 G CA 1.576 46.570 45.100 -0.177 0.000 0.752 58 G HN 0.527 nan 8.290 nan 0.000 0.596 59 G N 0.730 109.256 108.800 -0.457 0.000 2.434 59 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.214 59 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.214 59 G C 1.728 176.390 174.900 -0.397 0.000 1.202 59 G CA 0.961 45.469 45.100 -0.986 0.000 0.788 59 G HN 0.365 nan 8.290 nan 0.000 0.539 60 L N 0.902 122.011 121.223 -0.190 0.000 2.043 60 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 60 L C 3.090 179.919 176.870 -0.069 0.000 1.075 60 L CA 1.777 56.568 54.840 -0.082 0.000 0.752 60 L CB -0.828 41.197 42.059 -0.056 0.000 0.891 60 L HN 0.280 nan 8.230 nan 0.000 0.432 61 Q N -0.449 119.295 119.800 -0.094 0.000 1.985 61 Q HA -0.254 4.086 4.340 -0.000 0.000 0.207 61 Q C 2.129 178.100 176.000 -0.048 0.000 0.996 61 Q CA 1.913 57.676 55.803 -0.066 0.000 0.851 61 Q CB -0.603 28.095 28.738 -0.067 0.000 0.921 61 Q HN 0.511 nan 8.270 nan 0.000 0.418 62 N N 0.504 119.171 118.700 -0.055 0.000 2.166 62 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 62 N C 1.711 177.247 175.510 0.044 0.000 1.019 62 N CA 0.625 53.681 53.050 0.010 0.000 0.856 62 N CB -0.252 38.282 38.487 0.078 0.000 0.993 62 N HN 0.164 nan 8.380 nan 0.000 0.426 63 I N 1.156 121.746 120.570 0.033 0.000 2.127 63 I HA -0.244 3.926 4.170 -0.000 0.000 0.241 63 I C 2.120 178.299 176.117 0.104 0.000 1.075 63 I CA 1.104 62.481 61.300 0.130 0.000 1.334 63 I CB -1.353 36.713 38.000 0.110 0.000 1.040 63 I HN 0.067 nan 8.210 nan 0.000 0.405 64 A N -0.428 122.411 122.820 0.032 0.000 1.902 64 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 64 A C 2.376 179.918 177.584 -0.070 0.000 1.181 64 A CA 2.435 54.456 52.037 -0.027 0.000 0.623 64 A CB -1.162 17.828 19.000 -0.017 0.000 0.818 64 A HN 0.429 nan 8.150 nan 0.000 0.443 65 T N -0.234 114.294 114.554 -0.043 0.000 2.699 65 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 65 T C 1.906 176.587 174.700 -0.031 0.000 1.036 65 T CA 1.656 63.721 62.100 -0.057 0.000 1.147 65 T CB -0.624 68.213 68.868 -0.050 0.000 0.862 65 T HN 0.630 nan 8.240 nan 0.000 0.446 66 G N 1.379 110.162 108.800 -0.029 0.000 2.459 66 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 66 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 66 G C 1.444 176.201 174.900 -0.239 0.000 1.183 66 G CA 1.357 46.439 45.100 -0.030 0.000 0.776 66 G HN 0.528 nan 8.290 nan 0.000 0.552 67 K N -0.007 119.988 120.400 -0.674 0.000 2.089 67 K HA -0.284 4.036 4.320 -0.000 0.000 0.210 67 K C 2.082 178.477 176.600 -0.342 0.000 1.048 67 K CA 2.076 57.764 56.287 -0.998 0.000 0.926 67 K CB -0.448 31.471 32.500 -0.970 0.000 0.714 67 K HN 0.612 nan 8.250 nan 0.000 0.448 68 H N 0.326 119.239 119.070 -0.261 0.000 2.274 68 H HA -0.105 4.451 4.556 -0.000 0.000 0.296 68 H C 1.914 177.180 175.328 -0.104 0.000 1.061 68 H CA 2.334 58.297 56.048 -0.141 0.000 1.226 68 H CB -0.205 29.499 29.762 -0.097 0.000 1.370 68 H HN 0.285 nan 8.280 nan 0.000 0.507 69 N N 0.566 119.416 118.700 0.250 0.000 2.069 69 N HA -0.207 4.533 4.740 -0.000 0.000 0.196 69 N C 2.170 177.689 175.510 0.015 0.000 1.024 69 N CA 1.444 54.591 53.050 0.162 0.000 0.869 69 N CB -0.686 37.883 38.487 0.137 0.000 1.035 69 N HN 0.363 nan 8.380 nan 0.000 0.434 70 L N 1.729 122.948 121.223 -0.007 0.000 1.991 70 L HA -0.254 4.086 4.340 -0.000 0.000 0.221 70 L C 2.193 179.051 176.870 -0.020 0.000 1.079 70 L CA 1.885 56.730 54.840 0.008 0.000 0.778 70 L CB -0.610 41.465 42.059 0.026 0.000 0.893 70 L HN 0.205 nan 8.230 nan 0.000 0.437 71 E N -0.597 119.559 120.200 -0.073 0.000 2.005 71 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 71 E C 2.263 178.807 176.600 -0.093 0.000 1.010 71 E CA 1.762 58.111 56.400 -0.085 0.000 0.825 71 E CB -0.244 29.376 29.700 -0.133 0.000 0.769 71 E HN 0.434 nan 8.360 nan 0.000 0.456 72 I N 1.057 121.529 120.570 -0.163 0.000 2.141 72 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 72 I C 2.366 178.451 176.117 -0.054 0.000 1.035 72 I CA 1.493 62.711 61.300 -0.138 0.000 1.302 72 I CB -0.682 37.221 38.000 -0.162 0.000 1.006 72 I HN 0.314 nan 8.210 nan 0.000 0.413 73 L N 0.070 121.278 121.223 -0.026 0.000 2.027 73 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 73 L C 2.612 179.484 176.870 0.004 0.000 1.074 73 L CA 2.000 56.842 54.840 0.002 0.000 0.745 73 L CB -1.611 40.462 42.059 0.022 0.000 0.898 73 L HN 0.311 nan 8.230 nan 0.000 0.433 74 T N -0.036 114.519 114.554 0.001 0.000 2.665 74 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 74 T C 1.979 176.678 174.700 -0.002 0.000 1.035 74 T CA 1.686 63.790 62.100 0.006 0.000 1.151 74 T CB -0.074 68.795 68.868 0.003 0.000 0.862 74 T HN 0.261 nan 8.240 nan 0.000 0.438 75 K N 0.391 120.781 120.400 -0.017 0.000 2.057 75 K HA 0.054 4.374 4.320 -0.000 0.000 0.206 75 K C 2.607 179.201 176.600 -0.010 0.000 1.050 75 K CA 0.845 57.121 56.287 -0.018 0.000 0.935 75 K CB -0.069 32.412 32.500 -0.032 0.000 0.715 75 K HN 0.073 nan 8.250 nan 0.000 0.439 76 R N 0.566 121.060 120.500 -0.009 0.000 2.193 76 R HA -0.053 4.287 4.340 -0.000 0.000 0.229 76 R C 1.787 178.090 176.300 0.006 0.000 1.110 76 R CA 1.484 57.583 56.100 -0.001 0.000 0.988 76 R CB -0.069 30.232 30.300 0.001 0.000 0.871 76 R HN 0.239 nan 8.270 nan 0.000 0.458 77 S N -0.001 115.705 115.700 0.009 0.000 2.572 77 S HA 0.053 4.523 4.470 -0.000 0.000 0.228 77 S C 0.012 174.620 174.600 0.013 0.000 0.963 77 S CA -0.424 57.785 58.200 0.016 0.000 0.939 77 S CB 0.056 63.271 63.200 0.025 0.000 0.804 77 S HN 0.224 nan 8.310 nan 0.000 0.480 78 N N 1.142 119.846 118.700 0.007 0.000 2.725 78 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 78 N C 0.102 175.615 175.510 0.006 0.000 1.103 78 N CA 1.050 54.103 53.050 0.004 0.000 0.707 78 N CB -2.280 36.210 38.487 0.005 0.000 1.043 78 N HN 0.494 nan 8.380 nan 0.000 0.553 79 S N -2.704 113.000 115.700 0.007 0.000 3.787 79 S HA -0.187 4.283 4.470 -0.000 0.000 0.321 79 S C 0.019 174.628 174.600 0.016 0.000 1.119 79 S CA 0.995 59.200 58.200 0.009 0.000 0.918 79 S CB -1.264 61.937 63.200 0.002 0.000 0.913 79 S HN 0.536 nan 8.310 nan 0.000 0.506 80 T N 3.987 118.556 114.554 0.024 0.000 2.817 80 T HA 0.363 4.713 4.350 -0.000 0.000 0.295 80 T C -1.059 173.668 174.700 0.044 0.000 0.958 80 T CA -0.468 61.652 62.100 0.033 0.000 1.157 80 T CB 0.624 69.516 68.868 0.039 0.000 0.898 80 T HN 0.346 nan 8.240 nan 0.000 0.536 81 P HA 0.505 nan 4.420 nan 0.000 0.277 81 P C -0.931 176.419 177.300 0.083 0.000 1.271 81 P CA -0.753 62.374 63.100 0.046 0.000 0.795 81 P CB 0.661 32.374 31.700 0.022 0.000 1.101 82 A N 0.389 123.261 122.820 0.086 0.000 2.316 82 A HA 0.495 4.815 4.320 -0.000 0.000 0.284 82 A C 0.123 177.788 177.584 0.135 0.000 1.115 82 A CA -0.211 51.915 52.037 0.148 0.000 0.812 82 A CB -0.223 18.802 19.000 0.041 0.000 1.064 82 A HN 0.485 nan 8.150 nan 0.000 0.489 83 T N 2.983 117.686 114.554 0.249 0.000 2.749 83 T HA 0.272 4.622 4.350 -0.000 0.000 0.287 83 T C 0.189 175.030 174.700 0.236 0.000 0.970 83 T CA -0.252 61.970 62.100 0.203 0.000 0.980 83 T CB 0.051 69.035 68.868 0.194 0.000 0.924 83 T HN 0.696 nan 8.240 nan 0.000 0.456 84 N N 3.134 121.926 118.700 0.153 0.000 2.374 84 N HA 0.136 4.876 4.740 -0.000 0.000 0.241 84 N C -0.014 175.642 175.510 0.242 0.000 1.262 84 N CA 0.431 53.587 53.050 0.176 0.000 0.880 84 N CB 0.391 38.966 38.487 0.147 0.000 1.105 84 N HN 0.548 nan 8.380 nan 0.000 0.438 85 E N -0.222 120.161 120.200 0.305 0.000 2.307 85 E HA 0.359 4.709 4.350 -0.000 0.000 0.280 85 E C -1.281 175.455 176.600 0.226 0.000 0.900 85 E CA -0.682 55.873 56.400 0.259 0.000 0.790 85 E CB 1.869 31.747 29.700 0.296 0.000 1.261 85 E HN 0.630 nan 8.360 nan 0.000 0.405 86 A N 4.679 127.585 122.820 0.143 0.000 2.425 86 A HA 0.510 4.830 4.320 -0.000 0.000 0.249 86 A C -2.080 175.480 177.584 -0.039 0.000 1.084 86 A CA -0.684 51.395 52.037 0.070 0.000 0.781 86 A CB -0.012 19.026 19.000 0.062 0.000 1.019 86 A HN 0.260 nan 8.150 nan 0.000 0.490 87 P HA 0.464 nan 4.420 nan 0.000 0.338 87 P C -1.051 176.169 177.300 -0.133 0.000 1.308 87 P CA -0.314 62.675 63.100 -0.185 0.000 0.753 87 P CB 0.496 32.014 31.700 -0.302 0.000 1.579 88 Q N -1.525 118.169 119.800 -0.176 0.000 3.429 88 Q HA 0.505 4.845 4.340 -0.000 0.000 0.190 88 Q C -0.964 174.921 176.000 -0.192 0.000 0.807 88 Q CA -0.197 55.525 55.803 -0.135 0.000 0.854 88 Q CB 0.578 29.267 28.738 -0.082 0.000 1.481 88 Q HN 0.570 nan 8.270 nan 0.000 0.463 89 A N 0.860 123.576 122.820 -0.172 0.000 2.455 89 A HA 0.530 4.850 4.320 -0.000 0.000 0.244 89 A C 0.057 177.617 177.584 -0.041 0.000 1.099 89 A CA 0.537 52.471 52.037 -0.172 0.000 0.786 89 A CB 0.436 19.343 19.000 -0.154 0.000 1.051 89 A HN 0.448 nan 8.150 nan 0.000 0.508 90 T N 0.754 115.339 114.554 0.052 0.000 3.505 90 T HA 0.337 4.687 4.350 -0.000 0.000 0.308 90 T C -0.586 174.290 174.700 0.293 0.000 0.767 90 T CA -0.443 61.807 62.100 0.251 0.000 1.194 90 T CB 0.197 69.343 68.868 0.462 0.000 0.997 90 T HN 0.538 nan 8.240 nan 0.000 0.504 91 V N 4.054 124.079 119.914 0.186 0.000 3.003 91 V HA 0.853 4.973 4.120 -0.000 0.000 0.305 91 V C -0.051 176.095 176.094 0.087 0.000 1.078 91 V CA -0.113 62.196 62.300 0.014 0.000 1.083 91 V CB 0.485 32.355 31.823 0.078 0.000 1.039 91 V HN 0.826 nan 8.190 nan 0.000 0.481 92 F N 1.394 121.160 119.950 -0.308 0.000 2.952 92 F HA 0.713 5.240 4.527 -0.000 0.000 0.329 92 F C -3.349 172.132 175.800 -0.531 0.000 1.137 92 F CA -2.048 55.718 58.000 -0.390 0.000 0.889 92 F CB 0.887 39.824 39.000 -0.105 0.000 1.335 92 F HN 0.347 nan 8.300 nan 0.000 0.449 93 P HA 0.342 nan 4.420 nan 0.000 0.286 93 P C -0.414 176.910 177.300 0.039 0.000 1.292 93 P CA -0.411 62.587 63.100 -0.170 0.000 0.842 93 P CB 2.503 34.191 31.700 -0.019 0.000 1.207 94 K N 0.078 120.462 120.400 -0.027 0.000 1.997 94 K HA 0.102 4.422 4.320 -0.000 0.000 0.212 94 K C 0.693 177.311 176.600 0.030 0.000 1.033 94 K CA 0.951 57.233 56.287 -0.009 0.000 0.950 94 K CB -0.534 31.928 32.500 -0.063 0.000 0.751 94 K HN 0.401 nan 8.250 nan 0.000 0.444 95 S N 1.476 117.185 115.700 0.016 0.000 2.672 95 S HA 0.321 4.791 4.470 -0.000 0.000 0.276 95 S C -2.580 172.047 174.600 0.045 0.000 1.207 95 S CA -1.266 56.946 58.200 0.020 0.000 1.002 95 S CB 1.378 64.577 63.200 -0.002 0.000 0.998 95 S HN 0.156 nan 8.310 nan 0.000 0.542 96 P HA -0.083 nan 4.420 nan 0.000 0.264 96 P C -0.592 176.762 177.300 0.089 0.000 1.156 96 P CA 0.209 63.347 63.100 0.065 0.000 0.756 96 P CB -0.007 31.718 31.700 0.040 0.000 0.764 97 V N 4.361 124.363 119.914 0.147 0.000 2.106 97 V HA -0.039 4.081 4.120 -0.000 0.000 0.235 97 V C 0.653 176.815 176.094 0.114 0.000 1.454 97 V CA 0.529 62.951 62.300 0.203 0.000 1.458 97 V CB -1.721 30.283 31.823 0.301 0.000 1.506 97 V HN 0.269 nan 8.190 nan 0.000 0.498 98 L N 3.408 124.665 121.223 0.057 0.000 2.309 98 L HA 0.567 4.907 4.340 -0.000 0.000 0.282 98 L C -0.075 176.793 176.870 -0.003 0.000 1.036 98 L CA -0.813 54.040 54.840 0.022 0.000 0.806 98 L CB 1.709 43.770 42.059 0.004 0.000 1.220 98 L HN 0.335 nan 8.230 nan 0.000 0.429 99 L N 2.693 123.917 121.223 0.001 0.000 2.461 99 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 99 L C 1.225 178.075 176.870 -0.033 0.000 1.197 99 L CA 1.178 56.011 54.840 -0.012 0.000 0.836 99 L CB 0.923 42.982 42.059 -0.000 0.000 1.105 99 L HN 0.865 nan 8.230 nan 0.000 0.477 100 G N 2.082 110.853 108.800 -0.048 0.000 2.175 100 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.265 100 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.265 100 G C 0.341 175.196 174.900 -0.074 0.000 0.979 100 G CA 0.524 45.592 45.100 -0.052 0.000 0.663 100 G HN 0.719 nan 8.290 nan 0.000 0.533 101 Q N 1.026 120.765 119.800 -0.103 0.000 2.430 101 Q HA 0.354 4.694 4.340 -0.000 0.000 0.245 101 Q C -2.381 173.500 176.000 -0.197 0.000 1.021 101 Q CA -2.127 53.607 55.803 -0.115 0.000 0.867 101 Q CB 1.508 30.195 28.738 -0.085 0.000 1.210 101 Q HN 0.255 nan 8.270 nan 0.000 0.487 102 P HA -0.020 nan 4.420 nan 0.000 0.261 102 P C -0.699 176.468 177.300 -0.221 0.000 1.183 102 P CA 0.341 63.316 63.100 -0.209 0.000 0.761 102 P CB 0.793 32.423 31.700 -0.117 0.000 0.785 103 N N 1.426 119.924 118.700 -0.337 0.000 3.513 103 N HA 0.530 5.270 4.740 -0.000 0.000 0.351 103 N C -0.999 174.537 175.510 0.043 0.000 1.624 103 N CA -0.272 52.675 53.050 -0.172 0.000 0.712 103 N CB 1.402 39.776 38.487 -0.188 0.000 2.106 103 N HN 0.298 nan 8.380 nan 0.000 0.649 104 T N -0.084 114.555 114.554 0.142 0.000 3.172 104 T HA 0.425 4.775 4.350 -0.000 0.000 0.320 104 T C -0.668 173.804 174.700 -0.379 0.000 1.085 104 T CA -0.583 61.481 62.100 -0.060 0.000 1.052 104 T CB 0.903 69.671 68.868 -0.166 0.000 1.107 104 T HN 0.203 nan 8.240 nan 0.000 0.458 105 L N 3.464 124.177 121.223 -0.851 0.000 2.283 105 L HA 0.394 4.734 4.340 -0.000 0.000 0.287 105 L C -0.434 175.936 176.870 -0.833 0.000 1.073 105 L CA -0.813 53.321 54.840 -1.177 0.000 0.822 105 L CB 0.441 41.416 42.059 -1.807 0.000 1.186 105 L HN 0.571 nan 8.230 nan 0.000 0.436 106 I N 3.041 123.132 120.570 -0.798 0.000 2.612 106 I HA 0.073 4.243 4.170 -0.000 0.000 0.295 106 I C 0.386 176.284 176.117 -0.366 0.000 1.011 106 I CA 0.113 60.990 61.300 -0.705 0.000 1.326 106 I CB 1.384 38.596 38.000 -1.313 0.000 1.427 106 I HN 0.545 nan 8.210 nan 0.000 0.537 107 c N 6.784 125.346 118.600 -0.063 0.000 3.370 107 c HA 0.337 4.907 4.570 -0.000 0.000 0.190 107 c C -0.168 173.901 174.090 -0.035 0.000 1.647 107 c CA -0.858 55.447 56.329 -0.040 0.000 1.277 107 c CB -1.608 40.778 42.510 -0.206 0.000 2.037 107 c HN 0.562 nan 8.230 nan 0.000 0.537 108 F N 3.200 123.103 119.950 -0.078 0.000 2.546 108 F HA 0.388 4.915 4.527 -0.000 0.000 0.388 108 F C -0.283 175.507 175.800 -0.017 0.000 1.051 108 F CA 0.560 58.562 58.000 0.003 0.000 1.130 108 F CB 0.583 39.640 39.000 0.094 0.000 1.044 108 F HN 0.177 nan 8.300 nan 0.000 0.553 109 V N 7.621 127.127 119.914 -0.681 0.000 2.313 109 V HA 0.159 4.279 4.120 -0.000 0.000 0.278 109 V C 0.226 175.867 176.094 -0.755 0.000 1.017 109 V CA -0.748 61.147 62.300 -0.675 0.000 0.823 109 V CB 0.798 32.389 31.823 -0.387 0.000 1.010 109 V HN 0.781 nan 8.190 nan 0.000 0.443 110 D N 3.468 123.309 120.400 -0.931 0.000 2.478 110 D HA 0.100 4.740 4.640 -0.000 0.000 0.274 110 D C 0.759 176.953 176.300 -0.176 0.000 1.234 110 D CA -0.342 53.395 54.000 -0.439 0.000 1.069 110 D CB 0.660 41.320 40.800 -0.234 0.000 1.113 110 D HN 0.576 nan 8.370 nan 0.000 0.571 111 N N -0.389 118.292 118.700 -0.032 0.000 2.699 111 N HA -0.198 4.542 4.740 -0.000 0.000 0.256 111 N C -0.953 174.552 175.510 -0.009 0.000 0.993 111 N CA 0.394 53.442 53.050 -0.003 0.000 0.759 111 N CB -1.222 37.253 38.487 -0.020 0.000 0.906 111 N HN 0.276 nan 8.380 nan 0.000 0.541 112 I N 0.250 120.851 120.570 0.052 0.000 2.428 112 I HA 0.579 4.749 4.170 -0.000 0.000 0.296 112 I C -0.106 176.230 176.117 0.365 0.000 0.985 112 I CA -0.722 60.597 61.300 0.033 0.000 1.260 112 I CB 0.973 39.016 38.000 0.072 0.000 1.389 112 I HN 0.143 nan 8.210 nan 0.000 0.484 113 F N 7.900 127.986 119.950 0.226 0.000 2.612 113 F HA 0.227 4.754 4.527 -0.000 0.000 0.306 113 F C -2.886 173.142 175.800 0.380 0.000 0.981 113 F CA -1.102 57.086 58.000 0.312 0.000 1.037 113 F CB 1.086 40.183 39.000 0.162 0.000 1.301 113 F HN 0.194 nan 8.300 nan 0.000 0.554 114 P HA 0.239 nan 4.420 nan 0.000 0.274 114 P C -2.676 174.602 177.300 -0.036 0.000 1.231 114 P CA -1.360 61.331 63.100 -0.680 0.000 0.790 114 P CB 0.218 31.572 31.700 -0.577 0.000 0.951 115 P HA -0.024 nan 4.420 nan 0.000 0.245 115 P C -0.677 176.421 177.300 -0.336 0.000 1.347 115 P CA 0.848 63.836 63.100 -0.187 0.000 1.314 115 P CB -0.463 30.678 31.700 -0.932 0.000 1.679 116 V N 4.368 124.329 119.914 0.078 0.000 2.882 116 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 116 V C -0.253 175.806 176.094 -0.059 0.000 1.273 116 V CA -0.549 61.678 62.300 -0.122 0.000 0.949 116 V CB 2.338 33.797 31.823 -0.607 0.000 1.071 116 V HN 0.231 nan 8.190 nan 0.000 0.432 117 I N 2.669 123.210 120.570 -0.049 0.000 2.984 117 I HA 0.552 4.721 4.170 -0.000 0.000 0.303 117 I C -0.922 175.112 176.117 -0.138 0.000 1.381 117 I CA -0.169 61.075 61.300 -0.092 0.000 0.988 117 I CB 3.006 40.952 38.000 -0.090 0.000 1.307 117 I HN 0.606 nan 8.210 nan 0.000 0.460 118 N N 4.508 123.124 118.700 -0.140 0.000 2.541 118 N HA 0.439 5.179 4.740 -0.000 0.000 0.297 118 N C -0.824 174.591 175.510 -0.157 0.000 1.503 118 N CA -0.161 52.813 53.050 -0.128 0.000 0.919 118 N CB 0.286 38.717 38.487 -0.094 0.000 1.305 118 N HN 0.351 nan 8.380 nan 0.000 0.501 119 I N 0.847 121.290 120.570 -0.212 0.000 2.671 119 I HA -0.066 4.104 4.170 -0.000 0.000 0.285 119 I C 0.976 176.889 176.117 -0.340 0.000 1.148 119 I CA 0.835 61.956 61.300 -0.299 0.000 1.386 119 I CB 0.280 38.066 38.000 -0.358 0.000 1.406 119 I HN 0.017 nan 8.210 nan 0.000 0.540 120 T N 4.994 119.341 114.554 -0.344 0.000 2.916 120 T HA 0.528 4.878 4.350 -0.000 0.000 0.292 120 T C -1.229 173.249 174.700 -0.370 0.000 1.064 120 T CA -0.564 61.363 62.100 -0.288 0.000 1.011 120 T CB 0.839 69.643 68.868 -0.107 0.000 1.152 120 T HN 0.404 nan 8.240 nan 0.000 0.510 121 W N 1.816 123.091 121.300 -0.042 0.000 2.551 121 W HA 0.707 5.366 4.660 -0.000 0.000 0.330 121 W C -0.851 175.667 176.519 -0.002 0.000 1.063 121 W CA -0.925 56.395 57.345 -0.042 0.000 1.222 121 W CB 1.336 30.752 29.460 -0.073 0.000 1.349 121 W HN 0.389 nan 8.180 nan 0.000 0.536 122 L N 3.504 124.943 121.223 0.359 0.000 2.427 122 L HA 0.347 4.687 4.340 -0.000 0.000 0.264 122 L C 0.217 177.247 176.870 0.267 0.000 0.989 122 L CA -0.764 54.215 54.840 0.231 0.000 0.865 122 L CB 1.299 43.444 42.059 0.143 0.000 1.209 122 L HN 0.346 nan 8.230 nan 0.000 0.430 123 R N 4.888 125.553 120.500 0.275 0.000 2.387 123 R HA 0.102 4.442 4.340 -0.000 0.000 0.321 123 R C -0.355 176.000 176.300 0.093 0.000 1.174 123 R CA 0.225 56.529 56.100 0.339 0.000 1.002 123 R CB -0.269 30.220 30.300 0.314 0.000 1.028 123 R HN 0.746 nan 8.270 nan 0.000 0.482 124 N N 3.149 121.829 118.700 -0.034 0.000 2.725 124 N HA -0.166 4.574 4.740 -0.000 0.000 0.256 124 N C -1.166 174.355 175.510 0.018 0.000 1.087 124 N CA 1.093 54.107 53.050 -0.059 0.000 0.690 124 N CB -1.017 37.427 38.487 -0.070 0.000 0.891 124 N HN 0.737 nan 8.380 nan 0.000 0.553 125 S N -0.982 114.742 115.700 0.041 0.000 3.484 125 S HA -0.205 4.265 4.470 -0.000 0.000 0.384 125 S C -0.147 174.488 174.600 0.058 0.000 0.932 125 S CA 1.043 59.278 58.200 0.058 0.000 1.293 125 S CB -0.407 62.829 63.200 0.059 0.000 0.919 125 S HN 0.568 nan 8.310 nan 0.000 0.540 126 K N 1.120 121.565 120.400 0.075 0.000 2.592 126 K HA 0.247 4.567 4.320 -0.000 0.000 0.265 126 K C -0.038 176.618 176.600 0.094 0.000 1.006 126 K CA -0.147 56.183 56.287 0.073 0.000 0.907 126 K CB 1.729 34.267 32.500 0.065 0.000 1.309 126 K HN 0.432 nan 8.250 nan 0.000 0.452 127 S N 1.825 117.573 115.700 0.080 0.000 2.593 127 S HA 0.052 4.522 4.470 -0.000 0.000 0.300 127 S C 0.044 174.705 174.600 0.102 0.000 1.267 127 S CA -0.135 58.118 58.200 0.088 0.000 1.065 127 S CB 0.193 63.430 63.200 0.062 0.000 0.807 127 S HN 0.243 nan 8.310 nan 0.000 0.499 128 V N 5.542 125.534 119.914 0.131 0.000 2.311 128 V HA 0.257 4.377 4.120 -0.000 0.000 0.275 128 V C 0.856 177.014 176.094 0.107 0.000 1.022 128 V CA -0.442 61.932 62.300 0.123 0.000 0.830 128 V CB 1.094 33.003 31.823 0.143 0.000 1.012 128 V HN 1.115 nan 8.190 nan 0.000 0.452 129 T N 2.664 117.265 114.554 0.079 0.000 3.144 129 T HA 0.119 4.469 4.350 -0.000 0.000 0.249 129 T C 0.253 174.990 174.700 0.062 0.000 1.089 129 T CA 0.300 62.440 62.100 0.066 0.000 0.989 129 T CB -0.228 68.671 68.868 0.052 0.000 0.992 129 T HN 0.622 nan 8.240 nan 0.000 0.540 130 D N -0.226 120.211 120.400 0.062 0.000 2.477 130 D HA 0.452 5.092 4.640 -0.000 0.000 0.234 130 D C 0.541 176.868 176.300 0.045 0.000 1.048 130 D CA -0.181 53.849 54.000 0.051 0.000 0.959 130 D CB 1.843 42.669 40.800 0.043 0.000 1.408 130 D HN 0.164 nan 8.370 nan 0.000 0.496 131 G N 0.632 109.457 108.800 0.041 0.000 2.412 131 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.297 131 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.297 131 G C -0.021 174.904 174.900 0.040 0.000 0.965 131 G CA 0.927 46.046 45.100 0.032 0.000 1.134 131 G HN 0.320 nan 8.290 nan 0.000 0.511 132 V N -0.346 119.626 119.914 0.097 0.000 3.113 132 V HA 0.930 5.050 4.120 -0.000 0.000 0.316 132 V C -0.311 175.930 176.094 0.244 0.000 1.125 132 V CA -1.155 61.242 62.300 0.162 0.000 1.026 132 V CB 2.265 34.207 31.823 0.199 0.000 1.080 132 V HN 0.705 nan 8.190 nan 0.000 0.444 133 Y N 0.116 120.476 120.300 0.100 0.000 2.565 133 Y HA 0.612 5.161 4.550 -0.000 0.000 0.330 133 Y C -0.839 175.035 175.900 -0.044 0.000 1.150 133 Y CA -0.409 57.703 58.100 0.020 0.000 1.055 133 Y CB 1.714 40.184 38.460 0.017 0.000 1.337 133 Y HN 0.802 nan 8.280 nan 0.000 0.457 134 E N 1.357 121.057 120.200 -0.834 0.000 2.428 134 E HA 0.668 5.018 4.350 -0.000 0.000 0.259 134 E C -1.305 174.695 176.600 -1.000 0.000 0.930 134 E CA -0.721 55.248 56.400 -0.719 0.000 0.823 134 E CB 2.401 31.848 29.700 -0.422 0.000 1.403 134 E HN 0.756 nan 8.360 nan 0.000 0.415 135 T N -1.709 112.498 114.554 -0.578 0.000 2.888 135 T HA 0.567 4.917 4.350 -0.000 0.000 0.288 135 T C -0.545 173.920 174.700 -0.391 0.000 1.063 135 T CA -0.610 61.250 62.100 -0.399 0.000 1.010 135 T CB 1.604 70.479 68.868 0.011 0.000 1.214 135 T HN 0.205 nan 8.240 nan 0.000 0.533 136 S N -0.144 115.312 115.700 -0.408 0.000 2.651 136 S HA 0.572 5.042 4.470 -0.000 0.000 0.291 136 S C -0.513 173.910 174.600 -0.295 0.000 1.141 136 S CA -0.760 57.218 58.200 -0.370 0.000 1.027 136 S CB 0.164 63.111 63.200 -0.422 0.000 1.043 136 S HN 0.573 nan 8.310 nan 0.000 0.530 137 F N 2.845 122.597 119.950 -0.330 0.000 2.484 137 F HA 0.090 4.617 4.527 -0.000 0.000 0.355 137 F C 0.202 175.889 175.800 -0.188 0.000 1.170 137 F CA -0.226 57.644 58.000 -0.217 0.000 1.025 137 F CB -0.734 38.008 39.000 -0.431 0.000 1.107 137 F HN 0.367 nan 8.300 nan 0.000 0.589 138 F N 2.134 121.988 119.950 -0.160 0.000 2.450 138 F HA 0.287 4.814 4.527 -0.000 0.000 0.339 138 F C 0.824 176.602 175.800 -0.035 0.000 1.146 138 F CA -1.040 56.832 58.000 -0.213 0.000 1.267 138 F CB 0.161 38.876 39.000 -0.477 0.000 1.178 138 F HN 0.202 nan 8.300 nan 0.000 0.585 139 V N -0.040 120.055 119.914 0.301 0.000 3.489 139 V HA 0.473 4.593 4.120 -0.000 0.000 0.297 139 V C -0.240 175.987 176.094 0.221 0.000 1.071 139 V CA -0.868 61.619 62.300 0.311 0.000 1.074 139 V CB 0.910 32.877 31.823 0.240 0.000 1.188 139 V HN 0.738 nan 8.190 nan 0.000 0.458 140 N N -0.327 118.446 118.700 0.122 0.000 2.416 140 N HA 0.403 5.143 4.740 -0.000 0.000 0.276 140 N C 0.639 176.171 175.510 0.036 0.000 1.261 140 N CA -0.789 52.332 53.050 0.118 0.000 0.790 140 N CB 2.197 40.731 38.487 0.079 0.000 1.554 140 N HN 0.615 nan 8.380 nan 0.000 0.481 141 R N 0.196 120.689 120.500 -0.011 0.000 2.241 141 R HA -0.105 4.235 4.340 -0.000 0.000 0.224 141 R C 0.153 176.223 176.300 -0.384 0.000 1.101 141 R CA 1.233 57.273 56.100 -0.101 0.000 0.995 141 R CB -0.280 29.970 30.300 -0.083 0.000 0.870 141 R HN 0.571 nan 8.270 nan 0.000 0.463 142 D N -1.374 118.813 120.400 -0.355 0.000 2.354 142 D HA -0.135 4.505 4.640 -0.000 0.000 0.209 142 D C -0.232 175.713 176.300 -0.591 0.000 1.015 142 D CA -0.123 53.565 54.000 -0.519 0.000 0.867 142 D CB -0.108 40.518 40.800 -0.289 0.000 0.933 142 D HN 0.182 nan 8.370 nan 0.000 0.520 143 Y N -0.461 119.696 120.300 -0.240 0.000 4.629 143 Y HA -0.202 4.347 4.550 -0.000 0.000 0.247 143 Y C 0.516 176.024 175.900 -0.654 0.000 1.106 143 Y CA -0.146 57.742 58.100 -0.354 0.000 2.131 143 Y CB -2.702 35.596 38.460 -0.270 0.000 1.614 143 Y HN 0.322 nan 8.280 nan 0.000 0.714 144 S N -0.938 114.464 115.700 -0.497 0.000 2.776 144 S HA 0.968 5.438 4.470 -0.000 0.000 0.306 144 S C -0.445 173.706 174.600 -0.748 0.000 1.114 144 S CA -0.426 57.410 58.200 -0.607 0.000 0.973 144 S CB 2.474 65.537 63.200 -0.229 0.000 1.250 144 S HN 0.110 nan 8.310 nan 0.000 0.549 145 F N -0.117 119.974 119.950 0.234 0.000 2.664 145 F HA 0.644 5.171 4.527 -0.000 0.000 0.329 145 F C 0.211 176.128 175.800 0.195 0.000 1.090 145 F CA -0.812 57.314 58.000 0.211 0.000 0.978 145 F CB 1.923 41.124 39.000 0.335 0.000 1.378 145 F HN 0.887 nan 8.300 nan 0.000 0.495 146 H N -0.655 118.644 119.070 0.382 0.000 3.046 146 H HA 0.618 5.173 4.556 -0.000 0.000 0.363 146 H C -1.919 173.494 175.328 0.141 0.000 1.203 146 H CA -1.018 55.115 56.048 0.142 0.000 1.169 146 H CB 2.533 32.386 29.762 0.151 0.000 1.851 146 H HN 0.623 nan 8.280 nan 0.000 0.546 147 K N 0.853 121.309 120.400 0.093 0.000 2.126 147 K HA 0.642 4.961 4.320 -0.000 0.000 0.245 147 K C -1.560 175.097 176.600 0.095 0.000 1.068 147 K CA -1.043 55.268 56.287 0.041 0.000 0.877 147 K CB 1.962 34.274 32.500 -0.313 0.000 1.406 147 K HN 0.361 nan 8.250 nan 0.000 0.490 148 L N 0.094 121.357 121.223 0.066 0.000 2.526 148 L HA 0.292 4.632 4.340 -0.000 0.000 0.263 148 L C -0.908 176.059 176.870 0.162 0.000 0.943 148 L CA -0.220 54.735 54.840 0.192 0.000 0.859 148 L CB 1.936 44.260 42.059 0.441 0.000 1.313 148 L HN 0.370 nan 8.230 nan 0.000 0.406 149 S N 1.921 117.747 115.700 0.211 0.000 2.442 149 S HA 0.667 5.137 4.470 -0.000 0.000 0.297 149 S C -1.193 173.857 174.600 0.749 0.000 1.131 149 S CA -0.243 58.138 58.200 0.301 0.000 1.092 149 S CB 0.353 63.516 63.200 -0.062 0.000 0.998 149 S HN 0.401 nan 8.310 nan 0.000 0.478 150 Y N 3.622 124.100 120.300 0.297 0.000 2.341 150 Y HA 0.600 5.150 4.550 -0.000 0.000 0.337 150 Y C -0.259 175.649 175.900 0.014 0.000 1.014 150 Y CA -1.164 57.035 58.100 0.165 0.000 1.111 150 Y CB 1.475 40.102 38.460 0.279 0.000 1.194 150 Y HN 0.406 nan 8.280 nan 0.000 0.462 151 L N 4.719 125.756 121.223 -0.309 0.000 2.457 151 L HA 0.357 4.697 4.340 -0.000 0.000 0.266 151 L C -0.176 176.410 176.870 -0.474 0.000 0.979 151 L CA -0.411 54.046 54.840 -0.638 0.000 0.857 151 L CB 1.240 42.252 42.059 -1.744 0.000 1.213 151 L HN 0.634 nan 8.230 nan 0.000 0.418 152 T N 1.849 116.287 114.554 -0.193 0.000 2.903 152 T HA 0.563 4.913 4.350 -0.000 0.000 0.314 152 T C -0.218 174.504 174.700 0.036 0.000 1.078 152 T CA 0.032 62.101 62.100 -0.052 0.000 1.114 152 T CB 0.666 69.517 68.868 -0.028 0.000 0.987 152 T HN 0.681 nan 8.240 nan 0.000 0.548 153 F N -1.270 118.532 119.950 -0.247 0.000 2.944 153 F HA 0.621 5.148 4.527 -0.000 0.000 0.324 153 F C -2.602 173.147 175.800 -0.085 0.000 1.151 153 F CA -2.216 55.666 58.000 -0.198 0.000 0.883 153 F CB 0.537 39.291 39.000 -0.410 0.000 1.341 153 F HN 0.560 nan 8.300 nan 0.000 0.456 154 I N 3.247 123.575 120.570 -0.405 0.000 2.411 154 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 154 I C -2.395 173.529 176.117 -0.321 0.000 1.012 154 I CA -2.053 58.973 61.300 -0.456 0.000 1.119 154 I CB 2.350 40.256 38.000 -0.157 0.000 1.261 154 I HN 0.305 nan 8.210 nan 0.000 0.448 155 P HA -0.022 nan 4.420 nan 0.000 0.257 155 P C -0.354 177.000 177.300 0.091 0.000 1.227 155 P CA 0.419 63.570 63.100 0.085 0.000 0.981 155 P CB 0.468 32.267 31.700 0.165 0.000 1.044 156 S N 2.001 117.785 115.700 0.140 0.000 2.537 156 S HA 0.188 4.658 4.470 -0.000 0.000 0.301 156 S C 1.104 175.728 174.600 0.039 0.000 1.092 156 S CA -0.596 57.643 58.200 0.066 0.000 1.048 156 S CB 0.982 64.218 63.200 0.059 0.000 1.053 156 S HN 0.223 nan 8.310 nan 0.000 0.501 157 D N 1.745 122.152 120.400 0.012 0.000 2.354 157 D HA -0.068 4.572 4.640 -0.000 0.000 0.216 157 D C -0.082 176.204 176.300 -0.022 0.000 0.970 157 D CA 1.089 55.083 54.000 -0.010 0.000 0.905 157 D CB 0.022 40.816 40.800 -0.011 0.000 0.903 157 D HN 0.552 nan 8.370 nan 0.000 0.508 158 D N 0.252 120.641 120.400 -0.018 0.000 2.615 158 D HA 0.151 4.791 4.640 -0.000 0.000 0.236 158 D C -0.736 175.523 176.300 -0.068 0.000 1.233 158 D CA -0.217 53.764 54.000 -0.031 0.000 0.829 158 D CB 0.265 41.056 40.800 -0.014 0.000 1.024 158 D HN 0.040 nan 8.370 nan 0.000 0.490 159 D N 0.936 121.269 120.400 -0.112 0.000 2.757 159 D HA 0.365 5.005 4.640 -0.000 0.000 0.249 159 D C -0.118 175.941 176.300 -0.400 0.000 1.168 159 D CA -0.567 53.252 54.000 -0.302 0.000 0.870 159 D CB 2.120 42.741 40.800 -0.297 0.000 1.411 159 D HN 0.029 nan 8.370 nan 0.000 0.525 160 I N -0.595 119.695 120.570 -0.466 0.000 2.583 160 I HA 0.351 4.521 4.170 -0.000 0.000 0.276 160 I C -0.919 174.929 176.117 -0.448 0.000 1.089 160 I CA -0.905 60.210 61.300 -0.307 0.000 1.103 160 I CB 0.334 38.362 38.000 0.048 0.000 1.209 160 I HN 0.046 nan 8.210 nan 0.000 0.484 161 Y N 2.321 122.565 120.300 -0.094 0.000 2.298 161 Y HA 0.607 5.157 4.550 -0.000 0.000 0.329 161 Y C 0.380 176.190 175.900 -0.150 0.000 1.293 161 Y CA -0.215 57.841 58.100 -0.073 0.000 1.388 161 Y CB 0.670 39.107 38.460 -0.038 0.000 1.309 161 Y HN 0.471 nan 8.280 nan 0.000 0.544 162 D N -0.158 120.375 120.400 0.222 0.000 2.934 162 D HA 0.159 4.799 4.640 -0.000 0.000 0.230 162 D C -1.632 174.805 176.300 0.227 0.000 1.204 162 D CA -0.397 53.698 54.000 0.158 0.000 0.873 162 D CB 2.494 43.337 40.800 0.073 0.000 1.645 162 D HN 0.562 nan 8.370 nan 0.000 0.502 163 c N 3.503 122.133 118.600 0.050 0.000 2.203 163 c HA 0.306 4.876 4.570 -0.000 0.000 0.325 163 c C 0.453 174.362 174.090 -0.302 0.000 1.156 163 c CA -0.627 55.462 56.329 -0.400 0.000 1.597 163 c CB -1.026 41.091 42.510 -0.656 0.000 2.148 163 c HN 0.501 nan 8.230 nan 0.000 0.472 164 K N 3.919 124.157 120.400 -0.269 0.000 2.295 164 K HA 0.496 4.816 4.320 -0.000 0.000 0.270 164 K C -0.922 175.536 176.600 -0.237 0.000 1.011 164 K CA -0.073 56.106 56.287 -0.179 0.000 0.953 164 K CB 0.673 33.104 32.500 -0.114 0.000 0.956 164 K HN 0.527 nan 8.250 nan 0.000 0.477 165 V N 4.570 124.387 119.914 -0.162 0.000 2.516 165 V HA 0.135 4.255 4.120 -0.000 0.000 0.271 165 V C -1.206 174.836 176.094 -0.086 0.000 0.992 165 V CA -0.730 61.472 62.300 -0.163 0.000 0.857 165 V CB 1.168 32.885 31.823 -0.177 0.000 1.047 165 V HN 0.853 nan 8.190 nan 0.000 0.455 166 E N 3.335 123.488 120.200 -0.078 0.000 2.194 166 E HA 0.562 4.912 4.350 -0.000 0.000 0.284 166 E C -0.736 175.853 176.600 -0.018 0.000 1.035 166 E CA -0.207 56.173 56.400 -0.033 0.000 0.836 166 E CB 1.348 31.023 29.700 -0.041 0.000 1.070 166 E HN 0.690 nan 8.360 nan 0.000 0.401 167 H N 1.259 120.259 119.070 -0.115 0.000 2.960 167 H HA 0.252 4.808 4.556 -0.000 0.000 0.338 167 H C -0.618 174.706 175.328 -0.006 0.000 1.261 167 H CA -0.732 55.206 56.048 -0.183 0.000 1.136 167 H CB 0.758 30.452 29.762 -0.114 0.000 1.875 167 H HN 0.502 nan 8.280 nan 0.000 0.550 168 W N 0.890 121.907 121.300 -0.471 0.000 2.942 168 W HA 0.258 4.918 4.660 -0.000 0.000 0.263 168 W C 1.637 178.102 176.519 -0.089 0.000 1.296 168 W CA 0.850 58.042 57.345 -0.255 0.000 1.504 168 W CB -0.503 28.768 29.460 -0.316 0.000 1.096 168 W HN 0.759 nan 8.180 nan 0.000 0.639 169 G N 0.235 109.190 108.800 0.260 0.000 2.920 169 G HA2 0.188 4.148 3.960 -0.000 0.000 0.208 169 G HA3 0.188 4.148 3.960 -0.000 0.000 0.208 169 G C 0.336 175.356 174.900 0.200 0.000 1.159 169 G CA 0.071 45.339 45.100 0.281 0.000 0.784 169 G HN -0.046 nan 8.290 nan 0.000 0.535 170 L N 0.026 121.361 121.223 0.188 0.000 2.346 170 L HA 0.379 4.719 4.340 -0.000 0.000 0.274 170 L C 0.690 177.622 176.870 0.104 0.000 1.007 170 L CA -0.710 54.205 54.840 0.125 0.000 0.818 170 L CB 2.164 44.289 42.059 0.111 0.000 1.284 170 L HN 0.112 nan 8.230 nan 0.000 0.424 171 E N 1.136 121.379 120.200 0.073 0.000 2.385 171 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 171 E C -0.716 175.915 176.600 0.051 0.000 1.013 171 E CA 0.385 56.819 56.400 0.057 0.000 0.866 171 E CB 0.560 30.285 29.700 0.041 0.000 0.832 171 E HN 0.594 nan 8.360 nan 0.000 0.500 172 E N 0.288 120.518 120.200 0.050 0.000 2.363 172 E HA 0.304 4.654 4.350 -0.000 0.000 0.281 172 E C -2.913 173.708 176.600 0.035 0.000 0.953 172 E CA -2.294 54.130 56.400 0.040 0.000 0.778 172 E CB 0.661 30.379 29.700 0.031 0.000 1.220 172 E HN -0.229 nan 8.360 nan 0.000 0.431 173 P HA -0.004 nan 4.420 nan 0.000 0.266 173 P C -0.757 176.546 177.300 0.005 0.000 1.186 173 P CA -0.200 62.906 63.100 0.009 0.000 0.767 173 P CB 0.409 32.109 31.700 -0.000 0.000 0.820 174 V N 4.306 124.214 119.914 -0.011 0.000 2.398 174 V HA 0.258 4.378 4.120 -0.000 0.000 0.286 174 V C 0.173 176.256 176.094 -0.018 0.000 1.026 174 V CA -0.399 61.896 62.300 -0.008 0.000 0.868 174 V CB 1.138 32.951 31.823 -0.017 0.000 0.982 174 V HN 0.312 nan 8.190 nan 0.000 0.443 175 L N 6.133 127.363 121.223 0.011 0.000 2.283 175 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 175 L C 0.167 177.077 176.870 0.066 0.000 1.033 175 L CA -0.398 54.458 54.840 0.026 0.000 0.848 175 L CB 0.992 43.082 42.059 0.052 0.000 1.226 175 L HN 0.367 nan 8.230 nan 0.000 0.429 176 K N 1.792 122.225 120.400 0.054 0.000 2.218 176 K HA 0.299 4.619 4.320 -0.000 0.000 0.276 176 K C -0.682 176.039 176.600 0.202 0.000 1.022 176 K CA -0.315 56.042 56.287 0.117 0.000 0.946 176 K CB 0.814 33.365 32.500 0.085 0.000 1.000 176 K HN 0.437 nan 8.250 nan 0.000 0.468 177 H N 0.051 119.218 119.070 0.162 0.000 2.573 177 H HA 0.537 5.093 4.556 -0.000 0.000 0.351 177 H C -1.490 174.024 175.328 0.309 0.000 1.163 177 H CA -0.665 55.503 56.048 0.201 0.000 1.205 177 H CB 1.103 30.934 29.762 0.115 0.000 1.605 177 H HN 0.611 nan 8.280 nan 0.000 0.525 178 W N 5.793 127.160 121.300 0.111 0.000 3.326 178 W HA 0.208 4.868 4.660 -0.000 0.000 0.333 178 W C -1.657 174.974 176.519 0.186 0.000 1.108 178 W CA -0.579 56.887 57.345 0.203 0.000 1.245 178 W CB 1.176 30.714 29.460 0.131 0.000 1.331 178 W HN 0.600 nan 8.180 nan 0.000 0.464 179 E N 6.380 126.213 120.200 -0.612 0.000 2.222 179 E HA 0.642 4.992 4.350 -0.000 0.000 0.267 179 E C -2.557 173.261 176.600 -1.304 0.000 0.963 179 E CA -2.075 53.963 56.400 -0.605 0.000 0.837 179 E CB 1.332 30.865 29.700 -0.277 0.000 1.183 179 E HN 0.140 nan 8.360 nan 0.000 0.403 180 P HA -0.032 nan 4.420 nan 0.000 0.273 180 P C -0.271 176.855 177.300 -0.290 0.000 1.372 180 P CA 0.273 63.149 63.100 -0.373 0.000 0.736 180 P CB 0.013 31.727 31.700 0.025 0.000 1.539 181 E N -1.993 118.160 120.200 -0.079 0.000 5.952 181 E HA -0.210 4.140 4.350 -0.000 0.000 0.178 181 E C -0.511 176.086 176.600 -0.006 0.000 1.486 181 E CA 1.179 57.551 56.400 -0.047 0.000 2.534 181 E CB -1.501 28.148 29.700 -0.085 0.000 1.952 181 E HN 0.242 nan 8.360 nan 0.000 0.448 182 I N 0.000 120.569 120.570 -0.002 0.000 2.984 182 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 182 I CA 0.000 61.317 61.300 0.028 0.000 1.566 182 I CB 0.000 38.015 38.000 0.024 0.000 1.214 182 I HN 0.000 nan 8.210 nan 0.000 0.494