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 1urc_1_C DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLR 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.458 32.600 -0.237 0.000 1.302 2 E N 0.989 121.183 120.200 -0.010 0.000 2.277 2 E HA -0.249 4.100 4.350 -0.001 0.000 0.216 2 E C 0.780 177.344 176.600 -0.060 0.000 1.068 2 E CA 2.132 58.515 56.400 -0.029 0.000 0.866 2 E CB -0.786 28.893 29.700 -0.034 0.000 0.749 2 E HN 0.561 nan 8.360 nan 0.000 0.465 3 N N -0.502 118.128 118.700 -0.117 0.000 2.461 3 N HA 0.062 4.802 4.740 -0.001 0.000 0.188 3 N C -0.597 174.670 175.510 -0.405 0.000 1.134 3 N CA 0.402 53.276 53.050 -0.294 0.000 0.878 3 N CB 0.187 38.412 38.487 -0.437 0.000 0.972 3 N HN 0.084 nan 8.380 nan 0.000 0.456 4 F N 0.476 120.365 119.950 -0.101 0.000 2.480 4 F HA 0.348 4.874 4.527 -0.001 0.000 0.329 4 F C 0.428 176.166 175.800 -0.102 0.000 1.091 4 F CA -1.164 56.774 58.000 -0.103 0.000 0.972 4 F CB 1.600 40.520 39.000 -0.134 0.000 1.150 4 F HN -0.184 nan 8.300 nan 0.000 0.467 5 Q N 2.757 122.625 119.800 0.115 0.000 2.330 5 Q HA 0.382 4.721 4.340 -0.001 0.000 0.269 5 Q C -1.564 174.445 176.000 0.015 0.000 1.022 5 Q CA -0.829 54.992 55.803 0.029 0.000 0.796 5 Q CB 1.625 30.361 28.738 -0.003 0.000 1.271 5 Q HN 0.507 nan 8.270 nan 0.000 0.450 6 K N 3.277 123.659 120.400 -0.030 0.000 2.363 6 K HA 0.107 4.427 4.320 -0.001 0.000 0.289 6 K C 0.186 176.778 176.600 -0.013 0.000 1.063 6 K CA -0.123 56.132 56.287 -0.054 0.000 0.967 6 K CB 0.866 33.271 32.500 -0.158 0.000 0.987 6 K HN 0.598 nan 8.250 nan 0.000 0.473 7 V N 2.986 122.901 119.914 0.002 0.000 2.300 7 V HA -0.157 3.963 4.120 -0.001 0.000 0.241 7 V C 0.600 176.718 176.094 0.039 0.000 1.034 7 V CA 1.293 63.590 62.300 -0.004 0.000 1.021 7 V CB -0.340 31.451 31.823 -0.053 0.000 0.662 7 V HN 0.890 nan 8.190 nan 0.000 0.458 8 E N -1.244 119.011 120.200 0.091 0.000 2.409 8 E HA 0.324 4.673 4.350 -0.001 0.000 0.280 8 E C -1.036 175.687 176.600 0.205 0.000 1.079 8 E CA -0.943 55.538 56.400 0.136 0.000 0.840 8 E CB 1.389 31.123 29.700 0.056 0.000 1.309 8 E HN -0.004 nan 8.360 nan 0.000 0.447 9 K N 2.054 122.526 120.400 0.120 0.000 2.379 9 K HA 0.197 4.517 4.320 -0.001 0.000 0.284 9 K C 0.498 177.039 176.600 -0.098 0.000 1.044 9 K CA -0.075 56.123 56.287 -0.149 0.000 0.974 9 K CB 0.446 32.832 32.500 -0.189 0.000 0.962 9 K HN 0.716 nan 8.250 nan 0.000 0.474 10 I N 0.412 120.904 120.570 -0.130 0.000 4.240 10 I HA 0.383 4.552 4.170 -0.001 0.000 0.331 10 I C 0.394 176.462 176.117 -0.081 0.000 1.381 10 I CA -0.362 60.910 61.300 -0.047 0.000 1.136 10 I CB 0.783 38.816 38.000 0.055 0.000 1.137 10 I HN 0.709 nan 8.210 nan 0.000 0.411 11 G N 1.261 109.976 108.800 -0.141 0.000 2.333 11 G HA2 0.258 4.217 3.960 -0.001 0.000 0.288 11 G HA3 0.258 4.217 3.960 -0.001 0.000 0.288 11 G C -1.905 172.900 174.900 -0.158 0.000 1.286 11 G CA -0.650 44.372 45.100 -0.130 0.000 0.865 11 G HN 0.192 nan 8.290 nan 0.000 0.506 12 E N -0.859 119.263 120.200 -0.130 0.000 2.281 12 E HA 0.569 4.919 4.350 -0.001 0.000 0.266 12 E C 0.401 176.920 176.600 -0.134 0.000 0.893 12 E CA -0.022 56.301 56.400 -0.129 0.000 0.798 12 E CB 1.520 31.164 29.700 -0.094 0.000 1.245 12 E HN 0.878 nan 8.360 nan 0.000 0.410 13 G N 0.301 108.996 108.800 -0.175 0.000 2.702 13 G HA2 0.147 4.106 3.960 -0.001 0.000 0.254 13 G HA3 0.147 4.106 3.960 -0.001 0.000 0.254 13 G C 0.995 175.770 174.900 -0.209 0.000 1.380 13 G CA 0.196 45.179 45.100 -0.194 0.000 1.042 13 G HN 0.546 nan 8.290 nan 0.000 0.557 14 T N -2.751 111.664 114.554 -0.231 0.000 2.929 14 T HA -0.100 4.250 4.350 -0.001 0.000 0.271 14 T C 1.521 176.288 174.700 0.112 0.000 1.085 14 T CA 2.282 64.346 62.100 -0.061 0.000 1.125 14 T CB -0.361 68.546 68.868 0.065 0.000 0.874 14 T HN 0.604 nan 8.240 nan 0.000 0.494 15 Y N 0.578 120.882 120.300 0.008 0.000 3.208 15 Y HA 0.647 5.196 4.550 -0.001 0.000 0.205 15 Y C 1.508 177.407 175.900 -0.001 0.000 0.923 15 Y CA -1.369 56.734 58.100 0.005 0.000 1.596 15 Y CB -0.653 37.814 38.460 0.011 0.000 1.478 15 Y HN 0.176 nan 8.280 nan 0.000 0.409 16 G N 2.168 110.804 108.800 -0.273 0.000 2.569 16 G HA2 0.391 4.350 3.960 -0.001 0.000 0.249 16 G HA3 0.391 4.350 3.960 -0.001 0.000 0.249 16 G C -0.638 174.193 174.900 -0.115 0.000 1.216 16 G CA -0.260 44.806 45.100 -0.058 0.000 0.845 16 G HN 0.137 nan 8.290 nan 0.000 0.568 17 V N 0.892 120.764 119.914 -0.070 0.000 2.715 17 V HA 0.127 4.246 4.120 -0.001 0.000 0.299 17 V C 0.482 176.470 176.094 -0.177 0.000 1.054 17 V CA -0.219 61.978 62.300 -0.171 0.000 1.077 17 V CB 1.460 33.139 31.823 -0.241 0.000 0.972 17 V HN 0.445 nan 8.190 nan 0.000 0.484 18 V N 6.791 126.573 119.914 -0.221 0.000 2.465 18 V HA 0.370 4.490 4.120 -0.001 0.000 0.279 18 V C -0.595 175.339 176.094 -0.266 0.000 1.045 18 V CA -0.431 61.786 62.300 -0.138 0.000 0.938 18 V CB 0.971 32.735 31.823 -0.098 0.000 0.986 18 V HN 0.710 nan 8.190 nan 0.000 0.467 19 Y N 2.628 122.959 120.300 0.052 0.000 2.468 19 Y HA 0.488 5.037 4.550 -0.001 0.000 0.342 19 Y C 0.333 176.249 175.900 0.027 0.000 1.021 19 Y CA -0.758 57.363 58.100 0.036 0.000 1.079 19 Y CB 1.785 40.266 38.460 0.035 0.000 1.226 19 Y HN 0.478 nan 8.280 nan 0.000 0.460 20 K N 1.705 122.189 120.400 0.139 0.000 2.144 20 K HA 0.812 5.132 4.320 -0.001 0.000 0.270 20 K C -1.178 175.404 176.600 -0.029 0.000 1.005 20 K CA -0.276 55.977 56.287 -0.057 0.000 0.932 20 K CB 0.647 32.991 32.500 -0.259 0.000 1.021 20 K HN 0.805 nan 8.250 nan 0.000 0.462 21 A N 3.369 126.140 122.820 -0.082 0.000 2.604 21 A HA 0.525 4.845 4.320 -0.001 0.000 0.295 21 A C -1.622 175.980 177.584 0.030 0.000 1.067 21 A CA -1.094 50.944 52.037 0.001 0.000 0.683 21 A CB 1.203 20.223 19.000 0.032 0.000 1.281 21 A HN 0.867 nan 8.150 nan 0.000 0.407 22 R N 1.152 121.697 120.500 0.075 0.000 2.740 22 R HA 0.599 4.938 4.340 -0.001 0.000 0.282 22 R C -0.816 175.537 176.300 0.089 0.000 0.969 22 R CA -0.981 55.161 56.100 0.071 0.000 0.918 22 R CB 1.265 31.562 30.300 -0.005 0.000 1.175 22 R HN 0.555 nan 8.270 nan 0.000 0.464 23 N N 1.766 120.463 118.700 -0.005 0.000 2.411 23 N HA 0.034 4.773 4.740 -0.001 0.000 0.259 23 N C -0.003 175.393 175.510 -0.190 0.000 1.103 23 N CA 0.021 52.907 53.050 -0.272 0.000 0.954 23 N CB 1.172 39.489 38.487 -0.284 0.000 1.085 23 N HN 0.604 nan 8.380 nan 0.000 0.485 24 K N 2.832 123.108 120.400 -0.207 0.000 2.362 24 K HA 0.004 4.323 4.320 -0.001 0.000 0.200 24 K C 1.245 177.774 176.600 -0.120 0.000 1.046 24 K CA 0.924 57.133 56.287 -0.129 0.000 0.952 24 K CB 0.340 32.770 32.500 -0.117 0.000 0.753 24 K HN 0.527 nan 8.250 nan 0.000 0.466 25 L N -0.527 120.603 121.223 -0.155 0.000 2.269 25 L HA -0.039 4.300 4.340 -0.001 0.000 0.200 25 L C 2.436 179.250 176.870 -0.093 0.000 1.069 25 L CA 1.095 55.865 54.840 -0.117 0.000 0.804 25 L CB -0.278 41.703 42.059 -0.130 0.000 0.987 25 L HN 0.202 nan 8.230 nan 0.000 0.468 26 T N -3.912 110.579 114.554 -0.104 0.000 3.057 26 T HA 0.204 4.554 4.350 -0.001 0.000 0.254 26 T C 1.545 176.217 174.700 -0.047 0.000 1.094 26 T CA 0.621 62.681 62.100 -0.067 0.000 1.088 26 T CB 0.629 69.462 68.868 -0.059 0.000 0.934 26 T HN 0.451 nan 8.240 nan 0.000 0.497 27 G N 1.404 110.171 108.800 -0.054 0.000 2.234 27 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.260 27 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.260 27 G C -0.074 174.823 174.900 -0.005 0.000 0.987 27 G CA 0.303 45.386 45.100 -0.029 0.000 0.625 27 G HN 0.857 nan 8.290 nan 0.000 0.532 28 E N 0.650 120.853 120.200 0.005 0.000 2.608 28 E HA 0.261 4.611 4.350 -0.001 0.000 0.259 28 E C 0.436 177.076 176.600 0.066 0.000 0.951 28 E CA -0.052 56.376 56.400 0.045 0.000 0.945 28 E CB 0.394 30.131 29.700 0.062 0.000 0.916 28 E HN 0.214 nan 8.360 nan 0.000 0.477 29 V N 6.290 126.246 119.914 0.070 0.000 2.461 29 V HA 0.221 4.340 4.120 -0.001 0.000 0.275 29 V C 0.398 176.561 176.094 0.115 0.000 1.047 29 V CA -0.201 62.119 62.300 0.033 0.000 0.955 29 V CB 0.763 32.560 31.823 -0.043 0.000 0.988 29 V HN 0.544 nan 8.190 nan 0.000 0.471 30 V N 2.326 122.300 119.914 0.100 0.000 3.155 30 V HA 1.051 5.170 4.120 -0.001 0.000 0.313 30 V C -0.184 176.005 176.094 0.159 0.000 1.162 30 V CA -1.012 61.392 62.300 0.174 0.000 1.048 30 V CB 2.096 34.018 31.823 0.165 0.000 1.092 30 V HN 0.987 nan 8.190 nan 0.000 0.447 31 A N 1.897 124.866 122.820 0.248 0.000 2.304 31 A HA 0.826 5.146 4.320 -0.001 0.000 0.314 31 A C -0.778 176.953 177.584 0.244 0.000 1.187 31 A CA -0.619 51.577 52.037 0.265 0.000 0.810 31 A CB 0.825 20.013 19.000 0.312 0.000 1.183 31 A HN 0.917 nan 8.150 nan 0.000 0.487 32 L N 2.799 124.138 121.223 0.192 0.000 2.262 32 L HA 0.365 4.704 4.340 -0.001 0.000 0.288 32 L C 0.343 177.381 176.870 0.279 0.000 1.035 32 L CA -0.416 54.532 54.840 0.180 0.000 0.820 32 L CB 1.410 43.537 42.059 0.114 0.000 1.204 32 L HN 0.732 nan 8.230 nan 0.000 0.424 33 K N 4.524 125.102 120.400 0.297 0.000 2.310 33 K HA 0.134 4.454 4.320 -0.001 0.000 0.290 33 K C -0.200 176.505 176.600 0.174 0.000 1.077 33 K CA -0.274 56.147 56.287 0.222 0.000 0.922 33 K CB 0.645 33.305 32.500 0.266 0.000 1.057 33 K HN 0.377 nan 8.250 nan 0.000 0.479 34 K N 5.798 126.280 120.400 0.136 0.000 2.253 34 K HA 0.238 4.558 4.320 -0.001 0.000 0.277 34 K C -0.819 175.759 176.600 -0.037 0.000 1.053 34 K CA -0.476 55.790 56.287 -0.036 0.000 0.892 34 K CB 0.526 33.069 32.500 0.072 0.000 1.102 34 K HN 0.491 nan 8.250 nan 0.000 0.469 35 I N 4.385 124.901 120.570 -0.091 0.000 2.460 35 I HA 0.342 4.511 4.170 -0.001 0.000 0.298 35 I C 0.181 176.253 176.117 -0.075 0.000 0.989 35 I CA -0.897 60.410 61.300 0.012 0.000 1.173 35 I CB 1.617 39.688 38.000 0.118 0.000 1.338 35 I HN 0.381 nan 8.210 nan 0.000 0.456 36 R N 5.425 125.915 120.500 -0.016 0.000 2.229 36 R HA 0.384 4.724 4.340 -0.001 0.000 0.328 36 R C -0.201 176.086 176.300 -0.022 0.000 1.009 36 R CA -0.625 55.458 56.100 -0.029 0.000 0.864 36 R CB 1.755 32.055 30.300 0.000 0.000 1.085 36 R HN 0.506 nan 8.270 nan 0.000 0.453 37 L N 2.553 123.758 121.223 -0.030 0.000 2.675 37 L HA 0.068 4.408 4.340 -0.001 0.000 0.178 37 L C 0.857 177.714 176.870 -0.022 0.000 1.135 37 L CA 1.425 56.249 54.840 -0.026 0.000 0.855 37 L CB -0.491 41.549 42.059 -0.032 0.000 1.235 37 L HN 0.605 nan 8.230 nan 0.000 0.499 38 D N -0.799 119.589 120.400 -0.021 0.000 4.047 38 D HA -0.275 4.364 4.640 -0.001 0.000 0.199 38 D C 0.581 176.874 176.300 -0.013 0.000 1.319 38 D CA 2.118 56.109 54.000 -0.015 0.000 0.865 38 D CB -1.365 39.430 40.800 -0.010 0.000 0.911 38 D HN 0.300 nan 8.370 nan 0.000 0.579 39 T N 1.519 116.066 114.554 -0.012 0.000 2.738 39 T HA 0.323 4.673 4.350 -0.001 0.000 0.298 39 T C -0.631 174.063 174.700 -0.009 0.000 0.962 39 T CA -0.186 61.910 62.100 -0.007 0.000 0.972 39 T CB 0.502 69.368 68.868 -0.004 0.000 0.928 39 T HN 0.463 nan 8.240 nan 0.000 0.474 40 E N 2.669 122.864 120.200 -0.008 0.000 7.553 40 E HA -0.218 4.131 4.350 -0.001 0.000 0.436 40 E C 0.043 176.636 176.600 -0.012 0.000 0.418 40 E CA 0.401 56.796 56.400 -0.009 0.000 0.779 40 E CB -2.001 27.692 29.700 -0.011 0.000 0.959 40 E HN 0.972 nan 8.360 nan 0.000 0.263 41 T N 0.962 115.509 114.554 -0.011 0.000 2.228 41 T HA -0.367 3.982 4.350 -0.001 0.000 0.438 41 T C 1.193 175.884 174.700 -0.016 0.000 0.830 41 T CA 1.845 63.938 62.100 -0.011 0.000 1.276 41 T CB -0.885 67.977 68.868 -0.009 0.000 1.050 41 T HN 1.107 nan 8.240 nan 0.000 0.508 42 E N 1.290 121.480 120.200 -0.017 0.000 2.984 42 E HA -0.244 4.105 4.350 -0.001 0.000 0.292 42 E C 1.590 178.175 176.600 -0.024 0.000 1.114 42 E CA 3.410 59.797 56.400 -0.022 0.000 0.971 42 E CB -1.585 28.099 29.700 -0.027 0.000 1.116 42 E HN 1.747 nan 8.360 nan 0.000 0.360 43 G N -1.910 106.877 108.800 -0.023 0.000 2.498 43 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.245 43 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.245 43 G C -0.140 174.745 174.900 -0.025 0.000 1.204 43 G CA -0.158 44.930 45.100 -0.020 0.000 0.933 43 G HN 0.502 nan 8.290 nan 0.000 0.574 44 V N 4.224 124.130 119.914 -0.015 0.000 2.555 44 V HA 0.424 4.543 4.120 -0.001 0.000 0.286 44 V C -1.128 174.931 176.094 -0.058 0.000 1.044 44 V CA -0.355 61.935 62.300 -0.017 0.000 1.026 44 V CB 1.010 32.849 31.823 0.026 0.000 0.981 44 V HN 0.687 nan 8.190 nan 0.000 0.480 45 P HA 0.103 nan 4.420 nan 0.000 0.269 45 P C 0.827 178.024 177.300 -0.170 0.000 1.209 45 P CA -0.102 62.877 63.100 -0.202 0.000 0.776 45 P CB 0.696 32.142 31.700 -0.424 0.000 0.876 46 S N 0.713 116.337 115.700 -0.128 0.000 2.423 46 S HA -0.156 4.314 4.470 -0.001 0.000 0.231 46 S C 1.617 176.192 174.600 -0.042 0.000 1.014 46 S CA 1.598 59.763 58.200 -0.059 0.000 0.965 46 S CB -1.714 61.469 63.200 -0.029 0.000 0.785 46 S HN 0.618 nan 8.310 nan 0.000 0.495 47 T N 0.389 114.877 114.554 -0.111 0.000 2.788 47 T HA 0.131 4.480 4.350 -0.001 0.000 0.268 47 T C 1.970 176.741 174.700 0.119 0.000 1.044 47 T CA 1.064 63.180 62.100 0.026 0.000 1.139 47 T CB -0.772 68.163 68.868 0.112 0.000 0.867 47 T HN 0.563 nan 8.240 nan 0.000 0.454 48 A N 1.825 124.645 122.820 -0.001 0.000 1.898 48 A HA 0.182 4.502 4.320 -0.001 0.000 0.214 48 A C 2.374 180.007 177.584 0.081 0.000 1.183 48 A CA 0.803 52.920 52.037 0.133 0.000 0.622 48 A CB -0.613 18.430 19.000 0.072 0.000 0.824 48 A HN 0.413 nan 8.150 nan 0.000 0.444 49 I N 0.031 120.620 120.570 0.032 0.000 2.185 49 I HA -0.291 3.879 4.170 -0.001 0.000 0.246 49 I C 2.571 178.716 176.117 0.047 0.000 1.088 49 I CA 1.869 63.186 61.300 0.029 0.000 1.347 49 I CB -1.155 36.853 38.000 0.014 0.000 1.041 49 I HN 0.352 nan 8.210 nan 0.000 0.415 50 R N 0.130 120.672 120.500 0.070 0.000 2.075 50 R HA -0.123 4.216 4.340 -0.001 0.000 0.226 50 R C 2.238 178.607 176.300 0.116 0.000 1.114 50 R CA 0.988 57.141 56.100 0.089 0.000 0.972 50 R CB -0.255 30.105 30.300 0.099 0.000 0.869 50 R HN 0.366 nan 8.270 nan 0.000 0.437 51 E N 0.692 120.986 120.200 0.156 0.000 2.110 51 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 51 E C 1.637 178.299 176.600 0.103 0.000 0.988 51 E CA 1.198 57.712 56.400 0.190 0.000 0.804 51 E CB 0.070 29.928 29.700 0.263 0.000 0.745 51 E HN 0.295 nan 8.360 nan 0.000 0.458 52 I N 0.099 120.709 120.570 0.066 0.000 2.339 52 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 52 I C 2.362 178.468 176.117 -0.017 0.000 1.096 52 I CA 0.767 62.069 61.300 0.003 0.000 1.408 52 I CB -0.127 37.861 38.000 -0.021 0.000 1.092 52 I HN 0.085 nan 8.210 nan 0.000 0.423 53 S N 1.553 117.252 115.700 -0.002 0.000 2.356 53 S HA -0.135 4.334 4.470 -0.001 0.000 0.223 53 S C 2.006 176.598 174.600 -0.013 0.000 1.032 53 S CA 1.258 59.453 58.200 -0.009 0.000 1.005 53 S CB -0.661 62.542 63.200 0.005 0.000 0.867 53 S HN 0.322 nan 8.310 nan 0.000 0.449 54 L N 0.256 121.482 121.223 0.006 0.000 2.056 54 L HA 0.005 4.345 4.340 -0.001 0.000 0.207 54 L C 2.339 179.155 176.870 -0.091 0.000 1.078 54 L CA 0.642 55.478 54.840 -0.006 0.000 0.749 54 L CB -0.473 41.629 42.059 0.071 0.000 0.901 54 L HN 0.240 nan 8.230 nan 0.000 0.433 55 L N 0.559 121.709 121.223 -0.123 0.000 2.313 55 L HA -0.125 4.214 4.340 -0.001 0.000 0.214 55 L C 2.429 179.225 176.870 -0.124 0.000 1.119 55 L CA 1.554 56.270 54.840 -0.207 0.000 0.809 55 L CB -0.580 41.401 42.059 -0.129 0.000 0.933 55 L HN 0.319 nan 8.230 nan 0.000 0.449 56 K N -1.677 118.673 120.400 -0.084 0.000 2.418 56 K HA -0.023 4.296 4.320 -0.001 0.000 0.195 56 K C 1.412 177.976 176.600 -0.059 0.000 1.035 56 K CA 0.802 57.047 56.287 -0.070 0.000 1.003 56 K CB -0.097 32.365 32.500 -0.064 0.000 0.793 56 K HN 0.288 nan 8.250 nan 0.000 0.494 57 E N 0.811 120.973 120.200 -0.064 0.000 2.318 57 E HA 0.094 4.444 4.350 -0.001 0.000 0.193 57 E C -0.136 176.421 176.600 -0.071 0.000 0.998 57 E CA 0.150 56.512 56.400 -0.064 0.000 0.859 57 E CB 0.241 29.902 29.700 -0.065 0.000 0.812 57 E HN 0.271 nan 8.360 nan 0.000 0.492 58 L N 2.270 123.455 121.223 -0.062 0.000 2.272 58 L HA 0.251 4.591 4.340 -0.001 0.000 0.284 58 L C -0.164 176.689 176.870 -0.028 0.000 1.045 58 L CA -0.283 54.572 54.840 0.025 0.000 0.842 58 L CB 0.587 42.629 42.059 -0.027 0.000 1.224 58 L HN -0.018 nan 8.230 nan 0.000 0.430 59 N N 3.114 121.803 118.700 -0.019 0.000 2.469 59 N HA 0.319 5.058 4.740 -0.001 0.000 0.253 59 N C -1.349 173.971 175.510 -0.316 0.000 0.970 59 N CA -0.485 52.494 53.050 -0.117 0.000 0.940 59 N CB 0.833 39.285 38.487 -0.058 0.000 1.128 59 N HN 0.611 nan 8.380 nan 0.000 0.503 60 H N 2.823 121.628 119.070 -0.442 0.000 3.121 60 H HA 0.259 4.814 4.556 -0.001 0.000 0.337 60 H C -2.297 172.843 175.328 -0.313 0.000 1.198 60 H CA -0.899 54.803 56.048 -0.575 0.000 1.274 60 H CB 1.856 31.003 29.762 -1.025 0.000 1.954 60 H HN 0.324 nan 8.280 nan 0.000 0.531 61 P HA -0.026 nan 4.420 nan 0.000 0.222 61 P C -0.188 177.000 177.300 -0.186 0.000 1.147 61 P CA 1.234 64.093 63.100 -0.402 0.000 0.790 61 P CB 0.219 31.647 31.700 -0.453 0.000 0.780 62 N N -1.005 117.697 118.700 0.004 0.000 2.273 62 N HA 0.247 4.987 4.740 -0.001 0.000 0.231 62 N C -0.268 175.305 175.510 0.105 0.000 1.134 62 N CA -0.070 53.041 53.050 0.101 0.000 0.856 62 N CB 0.249 38.824 38.487 0.146 0.000 1.068 62 N HN 0.115 nan 8.380 nan 0.000 0.510 63 I N 0.796 121.413 120.570 0.078 0.000 2.607 63 I HA 0.234 4.404 4.170 -0.001 0.000 0.290 63 I C -0.281 175.847 176.117 0.018 0.000 1.129 63 I CA -1.210 60.130 61.300 0.066 0.000 1.042 63 I CB 2.310 40.333 38.000 0.037 0.000 1.242 63 I HN -0.234 nan 8.210 nan 0.000 0.421 64 V N 4.573 124.512 119.914 0.042 0.000 2.763 64 V HA 0.014 4.133 4.120 -0.001 0.000 0.306 64 V C 0.460 176.607 176.094 0.087 0.000 1.059 64 V CA -0.255 62.074 62.300 0.048 0.000 1.138 64 V CB 0.201 32.043 31.823 0.033 0.000 0.940 64 V HN 0.664 nan 8.190 nan 0.000 0.489 65 K N 3.377 123.842 120.400 0.108 0.000 2.284 65 K HA 0.324 4.643 4.320 -0.001 0.000 0.287 65 K C -0.462 176.236 176.600 0.164 0.000 1.081 65 K CA -0.786 55.549 56.287 0.080 0.000 0.910 65 K CB 0.610 33.133 32.500 0.040 0.000 1.088 65 K HN 0.580 nan 8.250 nan 0.000 0.478 66 L N 6.730 128.006 121.223 0.088 0.000 2.678 66 L HA -0.034 4.306 4.340 -0.001 0.000 0.276 66 L C 0.611 177.399 176.870 -0.136 0.000 1.142 66 L CA 0.727 55.474 54.840 -0.155 0.000 0.961 66 L CB -0.067 41.885 42.059 -0.179 0.000 1.291 66 L HN 0.823 nan 8.230 nan 0.000 0.476 67 L N 2.483 123.627 121.223 -0.131 0.000 2.072 67 L HA 0.077 4.417 4.340 -0.001 0.000 0.205 67 L C 0.512 177.336 176.870 -0.077 0.000 1.079 67 L CA 0.877 55.678 54.840 -0.065 0.000 0.752 67 L CB -0.175 41.882 42.059 -0.004 0.000 0.906 67 L HN 0.684 nan 8.230 nan 0.000 0.436 68 D N -2.780 117.541 120.400 -0.132 0.000 2.710 68 D HA 0.377 5.017 4.640 -0.001 0.000 0.276 68 D C -1.595 174.625 176.300 -0.134 0.000 1.267 68 D CA -0.259 53.687 54.000 -0.091 0.000 0.772 68 D CB 2.130 42.923 40.800 -0.012 0.000 1.299 68 D HN -0.323 nan 8.370 nan 0.000 0.421 69 V N 1.911 121.774 119.914 -0.084 0.000 2.567 69 V HA 0.505 4.624 4.120 -0.001 0.000 0.298 69 V C -0.356 175.742 176.094 0.006 0.000 1.047 69 V CA -0.523 61.732 62.300 -0.075 0.000 0.880 69 V CB 1.551 33.296 31.823 -0.131 0.000 1.009 69 V HN 0.483 nan 8.190 nan 0.000 0.429 70 I N 4.146 124.767 120.570 0.084 0.000 2.378 70 I HA 0.497 4.666 4.170 -0.001 0.000 0.291 70 I C -0.747 175.525 176.117 0.258 0.000 0.992 70 I CA -0.471 60.918 61.300 0.148 0.000 1.154 70 I CB 1.438 39.501 38.000 0.105 0.000 1.315 70 I HN 0.649 nan 8.210 nan 0.000 0.448 71 H N 4.982 124.103 119.070 0.085 0.000 2.569 71 H HA 0.357 4.913 4.556 -0.001 0.000 0.247 71 H C -0.408 174.956 175.328 0.060 0.000 1.346 71 H CA -0.612 55.474 56.048 0.062 0.000 1.502 71 H CB 0.509 30.293 29.762 0.036 0.000 1.512 71 H HN 0.668 nan 8.280 nan 0.000 0.502 72 T N -1.142 113.433 114.554 0.036 0.000 2.876 72 T HA 0.278 4.627 4.350 -0.001 0.000 0.277 72 T C 1.369 176.019 174.700 -0.084 0.000 0.997 72 T CA -0.690 61.407 62.100 -0.004 0.000 0.966 72 T CB 1.390 70.299 68.868 0.068 0.000 1.312 72 T HN 0.433 nan 8.240 nan 0.000 0.598 73 E N 1.036 121.208 120.200 -0.047 0.000 2.023 73 E HA -0.198 4.151 4.350 -0.001 0.000 0.196 73 E C 1.133 177.709 176.600 -0.040 0.000 1.003 73 E CA 2.009 58.379 56.400 -0.049 0.000 0.809 73 E CB -0.145 29.541 29.700 -0.022 0.000 0.755 73 E HN 0.829 nan 8.360 nan 0.000 0.449 74 N N -0.937 117.754 118.700 -0.015 0.000 2.238 74 N HA 0.160 4.899 4.740 -0.001 0.000 0.235 74 N C -0.963 174.535 175.510 -0.020 0.000 1.209 74 N CA -0.163 52.877 53.050 -0.016 0.000 0.879 74 N CB 0.859 39.341 38.487 -0.008 0.000 1.136 74 N HN -0.155 nan 8.380 nan 0.000 0.517 75 K N 0.528 120.921 120.400 -0.011 0.000 2.525 75 K HA 0.361 4.680 4.320 -0.001 0.000 0.254 75 K C -1.684 174.901 176.600 -0.026 0.000 0.934 75 K CA -0.562 55.679 56.287 -0.076 0.000 0.802 75 K CB 2.658 35.090 32.500 -0.114 0.000 1.295 75 K HN -0.009 nan 8.250 nan 0.000 0.433 76 L N 3.344 124.523 121.223 -0.073 0.000 2.307 76 L HA 0.486 4.825 4.340 -0.001 0.000 0.284 76 L C -1.397 175.428 176.870 -0.074 0.000 1.023 76 L CA -0.787 54.081 54.840 0.047 0.000 0.810 76 L CB 0.724 42.841 42.059 0.097 0.000 1.231 76 L HN 0.592 nan 8.230 nan 0.000 0.423 77 Y N 4.325 124.656 120.300 0.052 0.000 2.376 77 Y HA 0.452 5.002 4.550 -0.001 0.000 0.340 77 Y C -0.303 175.572 175.900 -0.041 0.000 0.965 77 Y CA -0.738 57.367 58.100 0.010 0.000 1.078 77 Y CB 1.824 40.260 38.460 -0.041 0.000 1.193 77 Y HN 0.261 nan 8.280 nan 0.000 0.452 78 L N 4.701 125.985 121.223 0.101 0.000 2.295 78 L HA 0.615 4.954 4.340 -0.001 0.000 0.285 78 L C -0.724 176.041 176.870 -0.176 0.000 1.035 78 L CA -1.081 53.693 54.840 -0.109 0.000 0.806 78 L CB 1.329 43.320 42.059 -0.114 0.000 1.214 78 L HN 0.331 nan 8.230 nan 0.000 0.426 79 V N 3.556 123.267 119.914 -0.338 0.000 2.459 79 V HA 0.523 4.642 4.120 -0.001 0.000 0.295 79 V C -0.490 175.395 176.094 -0.348 0.000 1.029 79 V CA -0.379 61.760 62.300 -0.267 0.000 0.874 79 V CB 1.683 33.362 31.823 -0.239 0.000 0.985 79 V HN 0.443 nan 8.190 nan 0.000 0.438 80 F N 1.490 121.449 119.950 0.015 0.000 2.588 80 F HA 0.443 4.969 4.527 -0.001 0.000 0.314 80 F C 0.447 176.287 175.800 0.068 0.000 1.069 80 F CA -0.977 57.044 58.000 0.034 0.000 0.931 80 F CB 1.676 40.699 39.000 0.038 0.000 1.260 80 F HN 0.650 nan 8.300 nan 0.000 0.465 81 E N 1.775 122.138 120.200 0.271 0.000 2.452 81 E HA 0.011 4.361 4.350 -0.001 0.000 0.261 81 E C -1.155 175.582 176.600 0.229 0.000 0.987 81 E CA -0.236 56.286 56.400 0.204 0.000 0.926 81 E CB 0.809 30.584 29.700 0.124 0.000 0.934 81 E HN 0.545 nan 8.360 nan 0.000 0.452 82 F N 3.664 123.660 119.950 0.076 0.000 2.427 82 F HA 0.343 4.870 4.527 -0.001 0.000 0.352 82 F C -1.097 174.722 175.800 0.031 0.000 1.100 82 F CA -0.722 57.308 58.000 0.050 0.000 1.191 82 F CB 0.532 39.565 39.000 0.056 0.000 1.128 82 F HN 0.400 nan 8.300 nan 0.000 0.533 83 L N 5.613 126.379 121.223 -0.761 0.000 2.354 83 L HA 0.278 4.618 4.340 -0.001 0.000 0.269 83 L C 0.759 177.030 176.870 -0.999 0.000 1.005 83 L CA -0.558 53.890 54.840 -0.653 0.000 0.819 83 L CB 1.561 43.414 42.059 -0.343 0.000 1.311 83 L HN 0.696 nan 8.230 nan 0.000 0.423 84 H N 0.833 119.516 119.070 -0.645 0.000 2.353 84 H HA -0.061 4.495 4.556 -0.001 0.000 0.300 84 H C 0.214 175.344 175.328 -0.330 0.000 1.090 84 H CA 2.034 57.806 56.048 -0.460 0.000 1.327 84 H CB 0.480 30.130 29.762 -0.186 0.000 1.383 84 H HN 0.642 nan 8.280 nan 0.000 0.508 85 Q N -0.646 119.016 119.800 -0.230 0.000 2.841 85 Q HA 0.167 4.506 4.340 -0.001 0.000 0.309 85 Q C -1.683 174.226 176.000 -0.151 0.000 0.868 85 Q CA -0.706 54.995 55.803 -0.170 0.000 0.760 85 Q CB 1.411 30.107 28.738 -0.069 0.000 1.454 85 Q HN 0.221 nan 8.270 nan 0.000 0.449 86 D N 0.198 120.536 120.400 -0.104 0.000 2.440 86 D HA 0.212 4.851 4.640 -0.001 0.000 0.258 86 D C 0.510 176.784 176.300 -0.044 0.000 1.092 86 D CA -0.810 53.129 54.000 -0.102 0.000 1.016 86 D CB 0.915 41.658 40.800 -0.095 0.000 1.141 86 D HN 0.627 nan 8.370 nan 0.000 0.552 87 L N -0.443 120.747 121.223 -0.056 0.000 2.056 87 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 87 L C 2.097 179.033 176.870 0.109 0.000 1.078 87 L CA 1.294 56.150 54.840 0.026 0.000 0.749 87 L CB -0.342 41.699 42.059 -0.031 0.000 0.901 87 L HN 0.390 nan 8.230 nan 0.000 0.433 88 K N 0.847 121.275 120.400 0.046 0.000 2.113 88 K HA -0.249 4.071 4.320 -0.001 0.000 0.208 88 K C 1.912 178.554 176.600 0.070 0.000 1.047 88 K CA 1.763 58.083 56.287 0.055 0.000 0.928 88 K CB -0.077 32.434 32.500 0.019 0.000 0.716 88 K HN 0.145 nan 8.250 nan 0.000 0.446 89 K N -1.601 118.846 120.400 0.079 0.000 2.284 89 K HA 0.088 4.408 4.320 -0.001 0.000 0.198 89 K C 1.688 178.373 176.600 0.142 0.000 1.048 89 K CA 0.416 56.750 56.287 0.078 0.000 0.987 89 K CB -0.148 32.383 32.500 0.051 0.000 0.800 89 K HN 0.079 nan 8.250 nan 0.000 0.486 90 F N 1.067 121.025 119.950 0.013 0.000 2.206 90 F HA -0.041 4.486 4.527 -0.001 0.000 0.298 90 F C 1.675 177.506 175.800 0.052 0.000 1.090 90 F CA 1.384 59.407 58.000 0.038 0.000 1.323 90 F CB 0.014 39.045 39.000 0.050 0.000 1.028 90 F HN -0.079 nan 8.300 nan 0.000 0.492 91 M N -0.254 119.364 119.600 0.030 0.000 2.254 91 M HA -0.160 4.320 4.480 -0.001 0.000 0.265 91 M C 1.505 177.755 176.300 -0.083 0.000 1.066 91 M CA 1.492 56.746 55.300 -0.075 0.000 1.123 91 M CB -0.345 32.280 32.600 0.042 0.000 1.388 91 M HN -0.032 nan 8.290 nan 0.000 0.425 92 D N 0.379 120.764 120.400 -0.025 0.000 2.162 92 D HA 0.019 4.659 4.640 -0.001 0.000 0.203 92 D C 1.720 177.998 176.300 -0.037 0.000 0.967 92 D CA 1.128 55.119 54.000 -0.014 0.000 0.840 92 D CB -0.101 40.708 40.800 0.016 0.000 0.972 92 D HN 0.270 nan 8.370 nan 0.000 0.482 93 A N -0.159 122.635 122.820 -0.044 0.000 2.255 93 A HA 0.061 4.381 4.320 -0.001 0.000 0.206 93 A C 1.775 179.283 177.584 -0.126 0.000 1.193 93 A CA 0.664 52.672 52.037 -0.050 0.000 0.794 93 A CB 0.025 19.025 19.000 0.001 0.000 0.794 93 A HN 0.036 nan 8.150 nan 0.000 0.481 94 S N -1.008 114.568 115.700 -0.208 0.000 2.666 94 S HA 0.434 4.903 4.470 -0.001 0.000 0.239 94 S C 0.773 175.287 174.600 -0.143 0.000 1.031 94 S CA 0.169 58.219 58.200 -0.249 0.000 1.015 94 S CB 0.307 63.200 63.200 -0.512 0.000 0.981 94 S HN 0.687 nan 8.310 nan 0.000 0.547 95 A N 1.608 124.369 122.820 -0.098 0.000 2.488 95 A HA 0.567 4.887 4.320 -0.001 0.000 0.249 95 A C 1.007 178.562 177.584 -0.048 0.000 1.083 95 A CA 0.402 52.403 52.037 -0.061 0.000 0.768 95 A CB -0.391 18.587 19.000 -0.038 0.000 1.017 95 A HN 1.204 nan 8.150 nan 0.000 0.496 96 L N 0.987 122.184 121.223 -0.043 0.000 2.129 96 L HA -0.277 4.063 4.340 -0.001 0.000 0.483 96 L C 1.355 178.204 176.870 -0.035 0.000 0.714 96 L CA 2.761 57.581 54.840 -0.034 0.000 3.307 96 L CB -1.983 40.060 42.059 -0.026 0.000 0.592 96 L HN 0.674 nan 8.230 nan 0.000 0.792 97 T N 0.058 114.587 114.554 -0.041 0.000 2.904 97 T HA 0.465 4.814 4.350 -0.001 0.000 0.267 97 T C 1.457 176.132 174.700 -0.042 0.000 1.059 97 T CA 1.189 63.267 62.100 -0.037 0.000 1.137 97 T CB -0.961 67.886 68.868 -0.035 0.000 0.879 97 T HN 2.128 nan 8.240 nan 0.000 0.467 98 G N 1.435 110.199 108.800 -0.059 0.000 2.778 98 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.686 98 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.686 98 G C -0.465 174.397 174.900 -0.063 0.000 1.309 98 G CA -0.797 44.270 45.100 -0.054 0.000 0.904 98 G HN 0.591 nan 8.290 nan 0.000 0.593 99 I N 3.575 124.110 120.570 -0.058 0.000 2.533 99 I HA 0.137 4.306 4.170 -0.001 0.000 0.284 99 I C -1.353 174.788 176.117 0.040 0.000 1.109 99 I CA -1.439 59.854 61.300 -0.011 0.000 1.412 99 I CB 0.786 38.828 38.000 0.069 0.000 1.396 99 I HN 0.272 nan 8.210 nan 0.000 0.543 100 P HA -0.043 nan 4.420 nan 0.000 0.266 100 P C 0.750 178.079 177.300 0.047 0.000 1.195 100 P CA -0.315 62.806 63.100 0.036 0.000 0.768 100 P CB 0.646 32.365 31.700 0.031 0.000 0.838 101 L N 4.638 125.891 121.223 0.049 0.000 2.046 101 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 101 L C -0.671 176.233 176.870 0.057 0.000 1.077 101 L CA 2.530 57.420 54.840 0.083 0.000 0.747 101 L CB -2.564 39.545 42.059 0.084 0.000 0.896 101 L HN 0.372 nan 8.230 nan 0.000 0.432 102 P HA -0.173 nan 4.420 nan 0.000 0.218 102 P C 1.899 179.157 177.300 -0.070 0.000 1.148 102 P CA 1.014 64.090 63.100 -0.039 0.000 0.822 102 P CB 0.057 31.730 31.700 -0.045 0.000 0.784 103 L N -1.259 119.917 121.223 -0.080 0.000 2.179 103 L HA 0.001 4.340 4.340 -0.001 0.000 0.208 103 L C 2.067 178.805 176.870 -0.220 0.000 1.096 103 L CA 1.307 56.008 54.840 -0.231 0.000 0.779 103 L CB -0.866 41.060 42.059 -0.223 0.000 0.922 103 L HN -0.137 nan 8.230 nan 0.000 0.443 104 I N -0.316 120.265 120.570 0.019 0.000 2.127 104 I HA -0.352 3.817 4.170 -0.001 0.000 0.241 104 I C 2.507 178.727 176.117 0.171 0.000 1.075 104 I CA 1.698 63.099 61.300 0.168 0.000 1.334 104 I CB -0.458 37.705 38.000 0.271 0.000 1.040 104 I HN 0.282 nan 8.210 nan 0.000 0.405 105 K N 0.606 121.085 120.400 0.132 0.000 2.103 105 K HA -0.231 4.089 4.320 -0.001 0.000 0.207 105 K C 2.345 179.027 176.600 0.136 0.000 1.048 105 K CA 1.871 58.216 56.287 0.096 0.000 0.930 105 K CB -0.101 32.287 32.500 -0.188 0.000 0.716 105 K HN 0.156 nan 8.250 nan 0.000 0.444 106 S N -0.596 115.122 115.700 0.029 0.000 2.355 106 S HA -0.139 4.330 4.470 -0.001 0.000 0.222 106 S C 1.858 176.576 174.600 0.196 0.000 1.031 106 S CA 0.899 59.136 58.200 0.061 0.000 0.993 106 S CB -0.377 62.778 63.200 -0.075 0.000 0.859 106 S HN 0.394 nan 8.310 nan 0.000 0.453 107 Y N 1.229 121.579 120.300 0.082 0.000 2.145 107 Y HA -0.023 4.526 4.550 -0.001 0.000 0.286 107 Y C 2.321 178.242 175.900 0.035 0.000 1.145 107 Y CA 0.609 58.737 58.100 0.047 0.000 1.148 107 Y CB -1.257 37.237 38.460 0.057 0.000 0.981 107 Y HN 0.287 nan 8.280 nan 0.000 0.507 108 L N -0.870 120.485 121.223 0.219 0.000 2.046 108 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 108 L C 2.233 179.136 176.870 0.054 0.000 1.077 108 L CA 1.545 56.454 54.840 0.115 0.000 0.747 108 L CB -1.129 40.954 42.059 0.040 0.000 0.896 108 L HN 0.157 nan 8.230 nan 0.000 0.432 109 F N -0.007 119.832 119.950 -0.186 0.000 2.146 109 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 109 F C 2.423 178.057 175.800 -0.277 0.000 1.096 109 F CA 1.715 59.367 58.000 -0.580 0.000 1.275 109 F CB -0.427 38.254 39.000 -0.533 0.000 1.008 109 F HN 0.213 nan 8.300 nan 0.000 0.480 110 Q N 0.291 120.032 119.800 -0.099 0.000 2.020 110 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 110 Q C 2.326 178.247 176.000 -0.133 0.000 0.982 110 Q CA 2.226 57.949 55.803 -0.135 0.000 0.838 110 Q CB -0.518 28.227 28.738 0.011 0.000 0.899 110 Q HN 0.445 nan 8.270 nan 0.000 0.423 111 L N 0.344 121.518 121.223 -0.083 0.000 2.127 111 L HA -0.221 4.118 4.340 -0.001 0.000 0.211 111 L C 2.255 179.046 176.870 -0.131 0.000 1.089 111 L CA 0.885 55.666 54.840 -0.097 0.000 0.757 111 L CB -0.380 41.633 42.059 -0.076 0.000 0.899 111 L HN 0.235 nan 8.230 nan 0.000 0.434 112 L N -1.128 119.998 121.223 -0.161 0.000 2.156 112 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 112 L C 2.663 179.403 176.870 -0.217 0.000 1.095 112 L CA 1.011 55.749 54.840 -0.170 0.000 0.770 112 L CB -0.318 41.643 42.059 -0.164 0.000 0.914 112 L HN 0.306 nan 8.230 nan 0.000 0.439 113 Q N -0.476 119.147 119.800 -0.295 0.000 2.083 113 Q HA -0.108 4.232 4.340 -0.001 0.000 0.198 113 Q C 2.319 178.161 176.000 -0.263 0.000 0.969 113 Q CA 1.317 56.973 55.803 -0.246 0.000 0.838 113 Q CB -0.354 28.231 28.738 -0.256 0.000 0.900 113 Q HN 0.582 nan 8.270 nan 0.000 0.436 114 G N 1.017 109.686 108.800 -0.219 0.000 2.450 114 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.220 114 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.220 114 G C 1.386 176.200 174.900 -0.143 0.000 1.130 114 G CA 0.385 45.333 45.100 -0.255 0.000 0.760 114 G HN 0.172 nan 8.290 nan 0.000 0.557 115 L N 0.254 121.381 121.223 -0.161 0.000 2.044 115 L HA 0.019 4.358 4.340 -0.001 0.000 0.205 115 L C 3.387 180.085 176.870 -0.287 0.000 1.075 115 L CA 1.098 55.788 54.840 -0.250 0.000 0.747 115 L CB -0.408 41.469 42.059 -0.304 0.000 0.903 115 L HN 0.338 nan 8.230 nan 0.000 0.435 116 A N -0.368 122.354 122.820 -0.164 0.000 1.940 116 A HA -0.299 4.020 4.320 -0.001 0.000 0.219 116 A C 2.095 179.696 177.584 0.029 0.000 1.176 116 A CA 1.545 53.552 52.037 -0.051 0.000 0.631 116 A CB -0.889 18.094 19.000 -0.028 0.000 0.814 116 A HN 0.396 nan 8.150 nan 0.000 0.446 117 F N 0.368 120.230 119.950 -0.147 0.000 2.065 117 F HA -0.310 4.217 4.527 -0.001 0.000 0.298 117 F C 2.664 178.560 175.800 0.160 0.000 1.112 117 F CA 2.005 59.978 58.000 -0.044 0.000 1.212 117 F CB -0.611 38.193 39.000 -0.326 0.000 0.975 117 F HN 0.333 nan 8.300 nan 0.000 0.476 118 C N -0.544 118.912 119.300 0.261 0.000 2.413 118 C HA -0.229 4.230 4.460 -0.001 0.000 0.276 118 C C 2.682 177.887 174.990 0.359 0.000 1.236 118 C CA 1.493 60.707 59.018 0.327 0.000 1.735 118 C CB -1.732 26.242 27.740 0.390 0.000 2.031 118 C HN 0.524 nan 8.230 nan 0.000 0.474 119 H N 0.745 119.933 119.070 0.197 0.000 2.387 119 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 119 H C 2.397 177.799 175.328 0.123 0.000 1.090 119 H CA 1.574 57.780 56.048 0.264 0.000 1.332 119 H CB -0.056 29.824 29.762 0.198 0.000 1.386 119 H HN 0.607 nan 8.280 nan 0.000 0.516 120 S N -0.031 115.716 115.700 0.079 0.000 2.527 120 S HA -0.080 4.389 4.470 -0.001 0.000 0.222 120 S C 0.715 175.062 174.600 -0.422 0.000 0.985 120 S CA 0.431 58.529 58.200 -0.170 0.000 0.921 120 S CB -0.176 62.867 63.200 -0.261 0.000 0.772 120 S HN 0.475 nan 8.310 nan 0.000 0.529 121 H N 1.914 120.866 119.070 -0.196 0.000 2.524 121 H HA 0.404 4.959 4.556 -0.001 0.000 0.297 121 H C 0.362 175.545 175.328 -0.241 0.000 1.115 121 H CA -0.247 55.660 56.048 -0.234 0.000 1.027 121 H CB 0.032 29.628 29.762 -0.275 0.000 1.591 121 H HN 0.471 nan 8.280 nan 0.000 0.543 122 R N -1.634 118.659 120.500 -0.346 0.000 3.502 122 R HA -0.163 4.177 4.340 -0.001 0.000 0.266 122 R C -1.559 174.382 176.300 -0.598 0.000 1.077 122 R CA 0.674 56.166 56.100 -1.012 0.000 0.718 122 R CB -3.081 26.715 30.300 -0.841 0.000 1.120 122 R HN 0.146 nan 8.270 nan 0.000 0.457 123 V N 1.252 121.187 119.914 0.035 0.000 2.378 123 V HA 0.388 4.507 4.120 -0.001 0.000 0.288 123 V C 0.532 176.975 176.094 0.582 0.000 1.016 123 V CA -0.873 61.614 62.300 0.312 0.000 0.840 123 V CB 1.758 33.758 31.823 0.295 0.000 0.994 123 V HN 0.303 nan 8.190 nan 0.000 0.431 124 L N 4.321 125.857 121.223 0.521 0.000 2.292 124 L HA 0.388 4.728 4.340 -0.001 0.000 0.284 124 L C 1.396 178.392 176.870 0.210 0.000 1.065 124 L CA -0.361 54.670 54.840 0.318 0.000 0.806 124 L CB 1.236 43.367 42.059 0.120 0.000 1.175 124 L HN 0.800 nan 8.230 nan 0.000 0.431 125 H N 4.436 123.547 119.070 0.068 0.000 2.317 125 H HA -0.039 4.516 4.556 -0.001 0.000 0.304 125 H C 1.204 176.427 175.328 -0.175 0.000 1.067 125 H CA 1.694 57.641 56.048 -0.168 0.000 1.352 125 H CB 0.565 30.146 29.762 -0.301 0.000 1.398 125 H HN 0.678 nan 8.280 nan 0.000 0.510 126 R N -0.749 119.796 120.500 0.075 0.000 3.785 126 R HA -0.170 4.169 4.340 -0.001 0.000 0.476 126 R C -0.557 175.754 176.300 0.019 0.000 0.905 126 R CA 1.274 57.333 56.100 -0.069 0.000 1.412 126 R CB -1.216 28.887 30.300 -0.328 0.000 2.077 126 R HN 0.347 nan 8.270 nan 0.000 0.504 127 D N 0.144 120.673 120.400 0.214 0.000 2.895 127 D HA 0.259 4.898 4.640 -0.001 0.000 0.350 127 D C -0.613 175.757 176.300 0.117 0.000 1.389 127 D CA -0.180 53.906 54.000 0.143 0.000 0.812 127 D CB 0.364 41.193 40.800 0.049 0.000 1.164 127 D HN 0.144 nan 8.370 nan 0.000 0.455 128 L N 1.652 122.868 121.223 -0.011 0.000 2.416 128 L HA 0.335 4.674 4.340 -0.001 0.000 0.272 128 L C 0.486 177.164 176.870 -0.320 0.000 1.161 128 L CA 0.343 55.020 54.840 -0.272 0.000 0.845 128 L CB 0.497 42.390 42.059 -0.277 0.000 1.119 128 L HN 0.102 nan 8.230 nan 0.000 0.464 129 K N 1.839 121.990 120.400 -0.416 0.000 2.675 129 K HA 0.247 4.566 4.320 -0.001 0.000 0.280 129 K C -2.948 173.420 176.600 -0.387 0.000 0.993 129 K CA -1.275 54.602 56.287 -0.682 0.000 0.863 129 K CB 1.142 33.279 32.500 -0.605 0.000 1.438 129 K HN -0.037 nan 8.250 nan 0.000 0.389 130 P HA -0.201 nan 4.420 nan 0.000 0.216 130 P C 0.698 177.924 177.300 -0.123 0.000 1.150 130 P CA 1.534 64.544 63.100 -0.150 0.000 0.843 130 P CB 0.162 31.835 31.700 -0.045 0.000 0.787 131 Q N -1.198 118.529 119.800 -0.121 0.000 2.226 131 Q HA -0.116 4.223 4.340 -0.001 0.000 0.204 131 Q C 1.319 177.246 176.000 -0.121 0.000 0.975 131 Q CA 1.208 56.949 55.803 -0.104 0.000 0.866 131 Q CB -0.851 27.830 28.738 -0.095 0.000 0.915 131 Q HN 0.266 nan 8.270 nan 0.000 0.440 132 N N -0.527 118.089 118.700 -0.140 0.000 2.270 132 N HA 0.170 4.910 4.740 -0.001 0.000 0.198 132 N C -0.860 174.558 175.510 -0.152 0.000 1.117 132 N CA 0.171 53.146 53.050 -0.125 0.000 0.845 132 N CB 0.572 39.006 38.487 -0.089 0.000 0.980 132 N HN 0.189 nan 8.380 nan 0.000 0.486 133 L N 0.675 121.796 121.223 -0.170 0.000 2.341 133 L HA 0.575 4.915 4.340 -0.001 0.000 0.278 133 L C -0.563 176.191 176.870 -0.194 0.000 1.005 133 L CA -0.624 54.104 54.840 -0.186 0.000 0.818 133 L CB 2.044 43.982 42.059 -0.203 0.000 1.259 133 L HN -0.296 nan 8.230 nan 0.000 0.418 134 L N 4.593 125.691 121.223 -0.209 0.000 2.401 134 L HA 0.666 5.005 4.340 -0.001 0.000 0.266 134 L C -0.567 176.148 176.870 -0.258 0.000 0.991 134 L CA -0.692 54.018 54.840 -0.217 0.000 0.818 134 L CB 2.579 44.519 42.059 -0.198 0.000 1.321 134 L HN 0.584 nan 8.230 nan 0.000 0.413 135 I N -0.437 119.973 120.570 -0.268 0.000 2.646 135 I HA 0.657 4.826 4.170 -0.001 0.000 0.299 135 I C -0.916 175.082 176.117 -0.200 0.000 1.036 135 I CA -0.652 60.475 61.300 -0.288 0.000 1.074 135 I CB 2.088 39.838 38.000 -0.416 0.000 1.258 135 I HN 0.600 nan 8.210 nan 0.000 0.430 136 N N 1.143 119.750 118.700 -0.154 0.000 2.592 136 N HA 0.389 5.128 4.740 -0.001 0.000 0.292 136 N C 0.550 175.985 175.510 -0.125 0.000 1.260 136 N CA -0.203 52.777 53.050 -0.117 0.000 0.910 136 N CB 0.624 39.056 38.487 -0.092 0.000 1.257 136 N HN 0.732 nan 8.380 nan 0.000 0.569 137 T N -3.571 110.900 114.554 -0.140 0.000 3.055 137 T HA 0.055 4.404 4.350 -0.001 0.000 0.265 137 T C 0.537 175.187 174.700 -0.082 0.000 1.111 137 T CA 0.850 62.856 62.100 -0.156 0.000 1.118 137 T CB -0.341 68.411 68.868 -0.192 0.000 0.909 137 T HN 0.569 nan 8.240 nan 0.000 0.501 138 E N 1.084 121.250 120.200 -0.057 0.000 2.489 138 E HA 0.389 4.738 4.350 -0.001 0.000 0.193 138 E C 1.525 178.115 176.600 -0.017 0.000 1.057 138 E CA 0.433 56.814 56.400 -0.032 0.000 0.866 138 E CB -0.209 29.476 29.700 -0.025 0.000 0.916 138 E HN 0.600 nan 8.360 nan 0.000 0.500 139 G N 0.147 108.944 108.800 -0.005 0.000 2.141 139 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.231 139 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.231 139 G C 0.411 175.399 174.900 0.147 0.000 0.984 139 G CA -0.120 45.013 45.100 0.056 0.000 0.660 139 G HN 0.506 nan 8.290 nan 0.000 0.525 140 A N -0.400 122.459 122.820 0.065 0.000 2.386 140 A HA 0.791 5.110 4.320 -0.001 0.000 0.248 140 A C 0.259 177.831 177.584 -0.021 0.000 1.082 140 A CA 0.587 52.646 52.037 0.037 0.000 0.789 140 A CB 0.746 19.729 19.000 -0.028 0.000 1.025 140 A HN 1.490 nan 8.150 nan 0.000 0.490 141 I N -0.078 120.451 120.570 -0.069 0.000 2.802 141 I HA 0.534 4.703 4.170 -0.001 0.000 0.298 141 I C -1.183 174.851 176.117 -0.139 0.000 1.176 141 I CA -0.715 60.450 61.300 -0.225 0.000 1.025 141 I CB 1.984 39.700 38.000 -0.473 0.000 1.243 141 I HN 0.679 nan 8.210 nan 0.000 0.424 142 K N 7.211 127.524 120.400 -0.145 0.000 2.468 142 K HA 0.494 4.813 4.320 -0.001 0.000 0.252 142 K C -1.417 175.143 176.600 -0.068 0.000 0.932 142 K CA -0.832 55.410 56.287 -0.076 0.000 0.794 142 K CB 2.562 35.024 32.500 -0.063 0.000 1.241 142 K HN 0.513 nan 8.250 nan 0.000 0.428 143 L N 2.126 123.347 121.223 -0.003 0.000 2.490 143 L HA 0.297 4.636 4.340 -0.001 0.000 0.274 143 L C 0.337 177.322 176.870 0.192 0.000 1.201 143 L CA 0.098 54.964 54.840 0.042 0.000 0.869 143 L CB 0.342 42.482 42.059 0.134 0.000 1.123 143 L HN 0.748 nan 8.230 nan 0.000 0.484 144 A N 2.068 124.963 122.820 0.125 0.000 2.532 144 A HA 0.577 4.896 4.320 -0.001 0.000 0.290 144 A C -0.530 177.169 177.584 0.191 0.000 1.143 144 A CA -0.397 51.741 52.037 0.168 0.000 0.728 144 A CB 1.421 20.381 19.000 -0.067 0.000 1.317 144 A HN 0.738 nan 8.150 nan 0.000 0.414 145 D N -1.194 119.296 120.400 0.150 0.000 3.241 145 D HA -0.134 4.505 4.640 -0.001 0.000 0.248 145 D C -0.861 175.435 176.300 -0.006 0.000 1.093 145 D CA 0.548 54.580 54.000 0.053 0.000 0.940 145 D CB -1.171 39.604 40.800 -0.041 0.000 0.980 145 D HN 0.419 nan 8.370 nan 0.000 0.421 146 F N 0.149 120.063 119.950 -0.061 0.000 2.777 146 F HA 0.332 4.859 4.527 -0.001 0.000 0.291 146 F C 2.234 177.997 175.800 -0.062 0.000 1.187 146 F CA 0.318 58.233 58.000 -0.141 0.000 1.406 146 F CB 0.221 39.211 39.000 -0.016 0.000 0.982 146 F HN 0.314 nan 8.300 nan 0.000 0.509 147 G N 0.091 108.945 108.800 0.090 0.000 2.442 147 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.219 147 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.219 147 G C 1.388 176.335 174.900 0.079 0.000 1.141 147 G CA 0.601 45.791 45.100 0.151 0.000 0.763 147 G HN 0.425 nan 8.290 nan 0.000 0.554 148 L N 0.664 121.859 121.223 -0.047 0.000 2.818 148 L HA 0.441 4.781 4.340 -0.001 0.000 0.243 148 L C 1.247 178.046 176.870 -0.119 0.000 1.185 148 L CA -0.611 54.197 54.840 -0.053 0.000 0.988 148 L CB 0.265 42.270 42.059 -0.089 0.000 1.292 148 L HN 0.189 nan 8.230 nan 0.000 0.519 149 A N 0.944 123.696 122.820 -0.113 0.000 2.407 149 A HA 0.588 4.908 4.320 -0.001 0.000 0.248 149 A C 0.020 177.638 177.584 0.057 0.000 1.082 149 A CA -0.061 51.941 52.037 -0.059 0.000 0.785 149 A CB 0.357 19.396 19.000 0.066 0.000 1.020 149 A HN 0.202 nan 8.150 nan 0.000 0.489 150 R N 0.531 121.083 120.500 0.087 0.000 2.628 150 R HA 0.585 4.925 4.340 -0.001 0.000 0.288 150 R C -0.410 175.999 176.300 0.182 0.000 0.980 150 R CA -0.427 55.747 56.100 0.123 0.000 0.891 150 R CB 1.843 32.203 30.300 0.099 0.000 1.188 150 R HN 0.866 nan 8.270 nan 0.000 0.450 151 A N 2.853 125.752 122.820 0.131 0.000 2.401 151 A HA 0.403 4.722 4.320 -0.001 0.000 0.259 151 A C 0.069 177.730 177.584 0.130 0.000 1.103 151 A CA -0.248 51.833 52.037 0.072 0.000 0.789 151 A CB -0.311 18.694 19.000 0.010 0.000 1.035 151 A HN 0.678 nan 8.150 nan 0.000 0.491 152 F N 1.127 121.097 119.950 0.033 0.000 2.879 152 F HA 0.494 5.020 4.527 -0.001 0.000 0.354 152 F C 1.063 176.863 175.800 0.000 0.000 1.291 152 F CA -0.465 57.546 58.000 0.019 0.000 1.238 152 F CB -0.142 38.864 39.000 0.010 0.000 1.005 152 F HN 0.479 nan 8.300 nan 0.000 0.508 153 G N 0.374 109.117 108.800 -0.095 0.000 2.470 153 G HA2 0.051 4.010 3.960 -0.001 0.000 0.220 153 G HA3 0.051 4.010 3.960 -0.001 0.000 0.220 153 G C 0.208 175.113 174.900 0.009 0.000 1.121 153 G CA 0.931 45.978 45.100 -0.089 0.000 0.766 153 G HN 0.342 nan 8.290 nan 0.000 0.553 154 V N 0.643 120.589 119.914 0.054 0.000 2.789 154 V HA 0.450 4.569 4.120 -0.001 0.000 0.311 154 V C -2.279 173.862 176.094 0.078 0.000 1.073 154 V CA -1.841 60.486 62.300 0.046 0.000 0.921 154 V CB 2.768 34.610 31.823 0.032 0.000 1.009 154 V HN -0.037 nan 8.190 nan 0.000 0.426 155 P HA 0.178 nan 4.420 nan 0.000 0.268 155 P C -0.935 176.414 177.300 0.081 0.000 1.205 155 P CA -0.020 63.043 63.100 -0.062 0.000 0.771 155 P CB 0.485 31.899 31.700 -0.477 0.000 0.858 156 V N 4.810 124.851 119.914 0.212 0.000 2.406 156 V HA 0.208 4.327 4.120 -0.001 0.000 0.272 156 V C 0.916 177.315 176.094 0.508 0.000 1.043 156 V CA -0.368 62.133 62.300 0.335 0.000 0.915 156 V CB 0.333 32.339 31.823 0.306 0.000 0.988 156 V HN 0.458 nan 8.190 nan 0.000 0.466 157 R N 2.662 123.442 120.500 0.467 0.000 2.389 157 R HA 0.267 4.607 4.340 -0.001 0.000 0.295 157 R C 0.353 176.889 176.300 0.394 0.000 1.075 157 R CA -0.231 56.103 56.100 0.391 0.000 1.005 157 R CB 0.516 30.969 30.300 0.255 0.000 0.987 157 R HN 0.645 nan 8.270 nan 0.000 0.452 158 T N 3.328 117.963 114.554 0.136 0.000 2.916 158 T HA 0.007 4.357 4.350 -0.001 0.000 0.303 158 T C -0.247 174.616 174.700 0.272 0.000 1.025 158 T CA 0.168 62.289 62.100 0.035 0.000 1.142 158 T CB 0.086 68.778 68.868 -0.294 0.000 0.947 158 T HN 0.155 nan 8.240 nan 0.000 0.544 159 Y N 3.593 123.962 120.300 0.114 0.000 2.620 159 Y HA 0.022 4.572 4.550 -0.001 0.000 0.330 159 Y C 2.350 178.237 175.900 -0.021 0.000 1.186 159 Y CA -0.638 57.514 58.100 0.087 0.000 1.467 159 Y CB -0.370 38.185 38.460 0.159 0.000 1.262 159 Y HN 0.875 nan 8.280 nan 0.000 0.550 160 T N 0.310 114.857 114.554 -0.012 0.000 2.397 160 T HA -0.303 4.047 4.350 -0.001 0.000 0.236 160 T C 0.423 174.992 174.700 -0.218 0.000 1.393 160 T CA 1.978 63.947 62.100 -0.219 0.000 1.148 160 T CB -0.445 68.228 68.868 -0.326 0.000 0.853 160 T HN 0.641 nan 8.240 nan 0.000 0.419 161 H N 1.797 120.929 119.070 0.103 0.000 2.448 161 H HA 0.443 4.998 4.556 -0.001 0.000 0.237 161 H C 0.286 175.697 175.328 0.138 0.000 1.391 161 H CA -0.784 55.319 56.048 0.091 0.000 1.477 161 H CB 0.215 30.011 29.762 0.055 0.000 1.520 161 H HN 0.542 nan 8.280 nan 0.000 0.502 162 E N 0.551 120.918 120.200 0.278 0.000 2.849 162 E HA 0.018 4.368 4.350 -0.001 0.000 0.288 162 E C 0.323 177.128 176.600 0.341 0.000 1.469 162 E CA 0.032 56.641 56.400 0.347 0.000 1.339 162 E CB 1.111 30.956 29.700 0.242 0.000 0.972 162 E HN 0.207 nan 8.360 nan 0.000 0.619 163 V N 0.168 120.308 119.914 0.376 0.000 2.448 163 V HA 0.256 4.375 4.120 -0.001 0.000 0.295 163 V C 0.274 176.440 176.094 0.120 0.000 1.025 163 V CA -0.841 61.588 62.300 0.215 0.000 0.859 163 V CB 1.140 33.096 31.823 0.222 0.000 0.988 163 V HN 0.486 nan 8.190 nan 0.000 0.431 164 V N 4.201 124.178 119.914 0.104 0.000 3.702 164 V HA 0.251 4.370 4.120 -0.001 0.000 0.300 164 V C 0.730 176.870 176.094 0.077 0.000 1.142 164 V CA 0.421 62.775 62.300 0.090 0.000 1.252 164 V CB -0.577 31.287 31.823 0.068 0.000 1.086 164 V HN 1.000 nan 8.190 nan 0.000 0.496 165 T N 1.372 115.996 114.554 0.117 0.000 2.952 165 T HA 0.555 4.904 4.350 -0.001 0.000 0.286 165 T C 0.803 175.623 174.700 0.200 0.000 1.024 165 T CA 0.079 62.261 62.100 0.136 0.000 1.029 165 T CB 1.713 70.688 68.868 0.178 0.000 1.094 165 T HN 0.874 nan 8.240 nan 0.000 0.515 166 L N -1.231 120.107 121.223 0.191 0.000 2.425 166 L HA 0.311 4.650 4.340 -0.001 0.000 0.215 166 L C 1.645 178.716 176.870 0.335 0.000 1.065 166 L CA 0.232 55.218 54.840 0.242 0.000 0.842 166 L CB -0.167 42.008 42.059 0.193 0.000 1.033 166 L HN 0.523 nan 8.230 nan 0.000 0.474 167 W N 1.212 122.498 121.300 -0.024 0.000 2.331 167 W HA -0.174 4.486 4.660 -0.001 0.000 0.291 167 W C 1.322 177.668 176.519 -0.288 0.000 1.214 167 W CA 1.023 58.222 57.345 -0.244 0.000 1.228 167 W CB -0.939 28.168 29.460 -0.588 0.000 1.135 167 W HN 0.288 nan 8.180 nan 0.000 0.537 168 Y N -0.775 119.803 120.300 0.463 0.000 2.708 168 Y HA 0.301 4.850 4.550 -0.001 0.000 0.287 168 Y C 1.026 177.202 175.900 0.460 0.000 1.145 168 Y CA -0.616 57.743 58.100 0.433 0.000 1.249 168 Y CB -0.506 38.128 38.460 0.291 0.000 1.152 168 Y HN -0.292 nan 8.280 nan 0.000 0.532 169 R N 1.256 122.025 120.500 0.448 0.000 2.540 169 R HA 0.788 5.127 4.340 -0.001 0.000 0.287 169 R C -0.435 175.815 176.300 -0.083 0.000 0.980 169 R CA -0.600 55.640 56.100 0.233 0.000 0.966 169 R CB 0.865 31.255 30.300 0.150 0.000 1.106 169 R HN 0.209 nan 8.270 nan 0.000 0.480 170 A N 4.495 127.157 122.820 -0.264 0.000 2.304 170 A HA 0.413 4.732 4.320 -0.001 0.000 0.301 170 A C -1.959 175.273 177.584 -0.588 0.000 1.132 170 A CA -1.812 49.726 52.037 -0.831 0.000 0.819 170 A CB 0.742 19.549 19.000 -0.322 0.000 1.094 170 A HN 0.719 nan 8.150 nan 0.000 0.492 171 P HA -0.164 nan 4.420 nan 0.000 0.220 171 P C 1.141 178.500 177.300 0.098 0.000 1.148 171 P CA 1.408 64.362 63.100 -0.243 0.000 0.803 171 P CB 0.144 31.804 31.700 -0.067 0.000 0.782 172 E N -0.174 120.100 120.200 0.124 0.000 2.152 172 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 172 E C 1.737 178.392 176.600 0.092 0.000 0.983 172 E CA 1.009 57.587 56.400 0.298 0.000 0.818 172 E CB -1.042 28.827 29.700 0.282 0.000 0.758 172 E HN 0.178 nan 8.360 nan 0.000 0.467 173 I N 1.660 122.221 120.570 -0.015 0.000 2.286 173 I HA -0.162 4.007 4.170 -0.001 0.000 0.245 173 I C 2.575 178.678 176.117 -0.023 0.000 1.104 173 I CA 0.794 62.050 61.300 -0.074 0.000 1.397 173 I CB -0.425 37.528 38.000 -0.078 0.000 1.072 173 I HN 0.041 nan 8.210 nan 0.000 0.417 174 L N -0.639 120.582 121.223 -0.004 0.000 2.131 174 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 174 L C 1.882 178.790 176.870 0.063 0.000 1.092 174 L CA 1.153 56.004 54.840 0.019 0.000 0.759 174 L CB -0.443 41.605 42.059 -0.017 0.000 0.903 174 L HN 0.208 nan 8.230 nan 0.000 0.435 175 L N -0.762 120.516 121.223 0.092 0.000 2.611 175 L HA 0.232 4.571 4.340 -0.001 0.000 0.229 175 L C 1.259 178.155 176.870 0.043 0.000 1.137 175 L CA 0.453 55.360 54.840 0.110 0.000 0.901 175 L CB -0.018 42.116 42.059 0.124 0.000 1.098 175 L HN 0.404 nan 8.230 nan 0.000 0.456 176 G N -1.077 107.730 108.800 0.011 0.000 2.144 176 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 176 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 176 G C 0.364 175.225 174.900 -0.065 0.000 0.988 176 G CA -0.202 44.881 45.100 -0.028 0.000 0.659 176 G HN 0.254 nan 8.290 nan 0.000 0.522 177 C N 0.844 120.112 119.300 -0.053 0.000 2.378 177 C HA 0.202 4.662 4.460 -0.001 0.000 0.395 177 C C 2.363 177.250 174.990 -0.171 0.000 1.476 177 C CA 1.414 60.386 59.018 -0.077 0.000 1.541 177 C CB 0.312 28.039 27.740 -0.022 0.000 2.524 177 C HN 0.649 nan 8.230 nan 0.000 0.595 178 K N 2.291 122.544 120.400 -0.245 0.000 2.283 178 K HA -0.036 4.284 4.320 -0.001 0.000 0.202 178 K C -0.495 175.749 176.600 -0.593 0.000 1.048 178 K CA 1.340 57.342 56.287 -0.475 0.000 0.948 178 K CB 0.091 32.184 32.500 -0.678 0.000 0.742 178 K HN 0.763 nan 8.250 nan 0.000 0.458 179 Y N -1.024 119.229 120.300 -0.079 0.000 2.512 179 Y HA 0.278 4.828 4.550 -0.001 0.000 0.348 179 Y C -0.586 175.220 175.900 -0.156 0.000 0.990 179 Y CA -1.515 56.546 58.100 -0.065 0.000 1.033 179 Y CB 0.754 39.220 38.460 0.009 0.000 1.259 179 Y HN -0.157 nan 8.280 nan 0.000 0.461 180 Y N 1.032 121.429 120.300 0.162 0.000 2.357 180 Y HA 0.417 4.966 4.550 -0.001 0.000 0.340 180 Y C 0.848 176.724 175.900 -0.041 0.000 1.260 180 Y CA 0.363 58.487 58.100 0.040 0.000 1.425 180 Y CB 0.902 39.359 38.460 -0.006 0.000 1.326 180 Y HN 0.605 nan 8.280 nan 0.000 0.580 181 S N -2.104 113.634 115.700 0.064 0.000 2.651 181 S HA 0.238 4.707 4.470 -0.001 0.000 0.279 181 S C 0.589 175.064 174.600 -0.209 0.000 1.148 181 S CA -0.296 57.820 58.200 -0.141 0.000 0.837 181 S CB 1.029 64.178 63.200 -0.085 0.000 1.138 181 S HN 0.725 nan 8.310 nan 0.000 0.478 182 T N -1.423 112.875 114.554 -0.428 0.000 2.869 182 T HA -0.089 4.260 4.350 -0.001 0.000 0.270 182 T C 1.883 176.557 174.700 -0.043 0.000 1.082 182 T CA 1.337 63.146 62.100 -0.485 0.000 1.123 182 T CB -0.960 67.463 68.868 -0.741 0.000 0.856 182 T HN 1.074 nan 8.240 nan 0.000 0.499 183 A N 1.658 124.478 122.820 -0.000 0.000 2.070 183 A HA 0.111 4.430 4.320 -0.001 0.000 0.220 183 A C 2.651 180.344 177.584 0.181 0.000 1.159 183 A CA 1.428 53.525 52.037 0.100 0.000 0.656 183 A CB -0.950 18.087 19.000 0.061 0.000 0.800 183 A HN 0.803 nan 8.150 nan 0.000 0.453 184 V N -2.456 117.558 119.914 0.166 0.000 2.667 184 V HA -0.142 3.978 4.120 -0.001 0.000 0.252 184 V C 1.566 177.824 176.094 0.273 0.000 1.065 184 V CA 2.185 64.623 62.300 0.230 0.000 1.083 184 V CB -0.687 31.276 31.823 0.234 0.000 0.692 184 V HN 0.346 nan 8.190 nan 0.000 0.468 185 D N 0.638 121.183 120.400 0.242 0.000 2.183 185 D HA 0.024 4.663 4.640 -0.001 0.000 0.203 185 D C 2.165 178.583 176.300 0.197 0.000 0.969 185 D CA 1.222 55.355 54.000 0.222 0.000 0.842 185 D CB -0.000 40.963 40.800 0.271 0.000 0.957 185 D HN 0.423 nan 8.370 nan 0.000 0.484 186 I N 0.063 120.771 120.570 0.229 0.000 2.500 186 I HA -0.164 4.006 4.170 -0.001 0.000 0.252 186 I C 2.342 178.588 176.117 0.216 0.000 1.142 186 I CA 0.446 61.858 61.300 0.187 0.000 1.451 186 I CB -0.632 37.479 38.000 0.185 0.000 1.093 186 I HN 0.248 nan 8.210 nan 0.000 0.430 187 W N 2.246 123.622 121.300 0.127 0.000 2.318 187 W HA -0.253 4.406 4.660 -0.001 0.000 0.313 187 W C 2.477 179.112 176.519 0.193 0.000 1.221 187 W CA 1.833 59.267 57.345 0.148 0.000 1.266 187 W CB -0.193 29.348 29.460 0.135 0.000 1.150 187 W HN 0.082 nan 8.180 nan 0.000 0.496 188 S N 0.898 116.820 115.700 0.369 0.000 2.368 188 S HA -0.195 4.275 4.470 -0.001 0.000 0.225 188 S C 1.677 176.368 174.600 0.152 0.000 1.030 188 S CA 1.400 59.786 58.200 0.310 0.000 0.999 188 S CB -0.659 62.685 63.200 0.240 0.000 0.844 188 S HN 0.106 nan 8.310 nan 0.000 0.459 189 L N 1.748 123.025 121.223 0.092 0.000 2.109 189 L HA 0.091 4.431 4.340 -0.001 0.000 0.207 189 L C 2.443 179.376 176.870 0.104 0.000 1.086 189 L CA 1.462 56.340 54.840 0.063 0.000 0.760 189 L CB -1.553 40.530 42.059 0.039 0.000 0.910 189 L HN 0.356 nan 8.230 nan 0.000 0.437 190 G N -1.170 107.664 108.800 0.057 0.000 2.513 190 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.219 190 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.219 190 G C 1.695 176.557 174.900 -0.062 0.000 1.160 190 G CA 1.261 46.365 45.100 0.007 0.000 0.767 190 G HN 0.495 nan 8.290 nan 0.000 0.571 191 C N 0.065 119.301 119.300 -0.106 0.000 2.429 191 C HA 0.054 4.514 4.460 -0.001 0.000 0.277 191 C C 2.842 177.891 174.990 0.097 0.000 1.262 191 C CA 0.551 59.543 59.018 -0.044 0.000 1.733 191 C CB -1.013 26.826 27.740 0.166 0.000 2.010 191 C HN 0.474 nan 8.230 nan 0.000 0.483 192 I N -0.149 120.531 120.570 0.183 0.000 2.286 192 I HA -0.148 4.022 4.170 -0.001 0.000 0.245 192 I C 2.424 178.665 176.117 0.206 0.000 1.104 192 I CA 1.172 62.580 61.300 0.181 0.000 1.397 192 I CB -0.521 37.527 38.000 0.079 0.000 1.072 192 I HN 0.217 nan 8.210 nan 0.000 0.417 193 F N 2.270 122.229 119.950 0.015 0.000 2.043 193 F HA -0.360 4.167 4.527 -0.001 0.000 0.297 193 F C 2.480 178.257 175.800 -0.039 0.000 1.118 193 F CA 1.512 59.520 58.000 0.013 0.000 1.202 193 F CB -1.136 37.858 39.000 -0.008 0.000 0.965 193 F HN 0.089 nan 8.300 nan 0.000 0.482 194 A N 0.114 122.822 122.820 -0.186 0.000 1.869 194 A HA -0.346 3.974 4.320 -0.001 0.000 0.218 194 A C 2.271 179.739 177.584 -0.193 0.000 1.203 194 A CA 2.266 54.088 52.037 -0.358 0.000 0.638 194 A CB -1.459 17.290 19.000 -0.418 0.000 0.831 194 A HN 0.609 nan 8.150 nan 0.000 0.450 195 E N -0.867 119.279 120.200 -0.089 0.000 2.147 195 E HA -0.248 4.101 4.350 -0.001 0.000 0.199 195 E C 2.041 178.653 176.600 0.020 0.000 1.005 195 E CA 1.704 58.090 56.400 -0.022 0.000 0.810 195 E CB -0.215 29.536 29.700 0.085 0.000 0.736 195 E HN 0.682 nan 8.360 nan 0.000 0.460 196 M N -0.282 119.368 119.600 0.083 0.000 2.229 196 M HA -0.127 4.352 4.480 -0.001 0.000 0.264 196 M C 2.175 178.512 176.300 0.061 0.000 1.063 196 M CA 0.815 56.187 55.300 0.120 0.000 1.114 196 M CB 0.196 32.933 32.600 0.229 0.000 1.387 196 M HN 0.107 nan 8.290 nan 0.000 0.420 197 V N -0.098 119.820 119.914 0.007 0.000 2.302 197 V HA -0.177 3.942 4.120 -0.001 0.000 0.243 197 V C 2.467 178.512 176.094 -0.081 0.000 1.036 197 V CA 2.246 64.519 62.300 -0.045 0.000 1.020 197 V CB -0.943 30.789 31.823 -0.151 0.000 0.657 197 V HN 0.572 nan 8.190 nan 0.000 0.453 198 T N -2.695 111.785 114.554 -0.124 0.000 3.113 198 T HA -0.003 4.346 4.350 -0.001 0.000 0.256 198 T C 1.181 175.825 174.700 -0.093 0.000 1.131 198 T CA 0.493 62.515 62.100 -0.130 0.000 1.074 198 T CB -0.176 68.581 68.868 -0.184 0.000 0.944 198 T HN 0.497 nan 8.240 nan 0.000 0.516 199 R N 0.075 120.536 120.500 -0.064 0.000 3.954 199 R HA -0.171 4.169 4.340 -0.001 0.000 0.422 199 R C 0.138 176.414 176.300 -0.041 0.000 1.091 199 R CA 1.438 57.512 56.100 -0.044 0.000 1.168 199 R CB -1.772 28.498 30.300 -0.049 0.000 1.752 199 R HN 0.811 nan 8.270 nan 0.000 0.547 200 R N -1.194 119.267 120.500 -0.065 0.000 2.781 200 R HA 0.765 5.104 4.340 -0.001 0.000 0.269 200 R C -1.183 175.052 176.300 -0.109 0.000 1.025 200 R CA -0.423 55.636 56.100 -0.068 0.000 0.914 200 R CB 1.151 31.392 30.300 -0.098 0.000 1.236 200 R HN 0.042 nan 8.270 nan 0.000 0.465 201 A N 1.468 124.210 122.820 -0.130 0.000 2.450 201 A HA 0.219 4.538 4.320 -0.001 0.000 0.255 201 A C 0.691 178.046 177.584 -0.382 0.000 1.096 201 A CA -0.601 51.310 52.037 -0.210 0.000 0.778 201 A CB 0.351 19.156 19.000 -0.324 0.000 1.031 201 A HN 0.721 nan 8.150 nan 0.000 0.494 202 L N 2.144 123.086 121.223 -0.469 0.000 2.093 202 L HA 0.133 4.473 4.340 -0.001 0.000 0.208 202 L C 0.012 176.372 176.870 -0.850 0.000 1.085 202 L CA 1.875 56.249 54.840 -0.776 0.000 0.755 202 L CB -0.253 41.126 42.059 -1.134 0.000 0.904 202 L HN 0.629 nan 8.230 nan 0.000 0.435 203 F N 0.399 120.175 119.950 -0.289 0.000 2.593 203 F HA 0.386 4.913 4.527 -0.001 0.000 0.336 203 F C -2.235 173.255 175.800 -0.515 0.000 1.491 203 F CA -2.920 54.921 58.000 -0.265 0.000 1.114 203 F CB 0.021 38.977 39.000 -0.073 0.000 1.468 203 F HN -0.026 nan 8.300 nan 0.000 0.579 204 P HA 0.222 nan 4.420 nan 0.000 0.247 204 P C 0.450 177.387 177.300 -0.605 0.000 1.756 204 P CA 0.443 62.755 63.100 -1.313 0.000 1.117 204 P CB 0.757 31.722 31.700 -1.225 0.000 1.869 205 G N 1.596 110.205 108.800 -0.318 0.000 2.461 205 G HA2 0.386 4.345 3.960 -0.001 0.000 0.329 205 G HA3 0.386 4.345 3.960 -0.001 0.000 0.329 205 G C -0.094 174.895 174.900 0.147 0.000 1.170 205 G CA -0.475 44.608 45.100 -0.028 0.000 0.935 205 G HN 0.119 nan 8.290 nan 0.000 0.492 206 D N -1.095 119.362 120.400 0.096 0.000 2.474 206 D HA 0.174 4.813 4.640 -0.001 0.000 0.213 206 D C 1.026 177.370 176.300 0.074 0.000 1.120 206 D CA 0.452 54.522 54.000 0.116 0.000 0.836 206 D CB 0.874 41.719 40.800 0.075 0.000 1.019 206 D HN 0.475 nan 8.370 nan 0.000 0.507 207 S N -1.314 114.413 115.700 0.045 0.000 2.656 207 S HA 0.331 4.800 4.470 -0.001 0.000 0.273 207 S C 0.659 175.267 174.600 0.013 0.000 1.168 207 S CA -0.720 57.495 58.200 0.025 0.000 0.817 207 S CB 2.212 65.405 63.200 -0.012 0.000 1.146 207 S HN -0.223 nan 8.310 nan 0.000 0.475 208 E N -0.269 119.940 120.200 0.015 0.000 2.130 208 E HA -0.147 4.202 4.350 -0.001 0.000 0.196 208 E C 1.535 178.108 176.600 -0.045 0.000 0.998 208 E CA 1.650 58.054 56.400 0.006 0.000 0.806 208 E CB -0.227 29.491 29.700 0.031 0.000 0.738 208 E HN 0.560 nan 8.360 nan 0.000 0.459 209 I N 0.529 121.048 120.570 -0.086 0.000 2.584 209 I HA -0.142 4.028 4.170 -0.001 0.000 0.255 209 I C 1.672 177.610 176.117 -0.299 0.000 1.145 209 I CA 1.145 62.325 61.300 -0.200 0.000 1.462 209 I CB 0.077 37.930 38.000 -0.245 0.000 1.102 209 I HN -0.039 nan 8.210 nan 0.000 0.433 210 D N -0.438 119.847 120.400 -0.191 0.000 2.219 210 D HA -0.234 4.405 4.640 -0.001 0.000 0.205 210 D C 2.078 178.348 176.300 -0.049 0.000 0.970 210 D CA 1.049 54.972 54.000 -0.129 0.000 0.851 210 D CB 0.101 40.860 40.800 -0.069 0.000 0.943 210 D HN 0.361 nan 8.370 nan 0.000 0.488 211 Q N -0.091 119.676 119.800 -0.055 0.000 2.033 211 Q HA 0.041 4.380 4.340 -0.001 0.000 0.196 211 Q C 2.290 178.192 176.000 -0.164 0.000 0.970 211 Q CA 0.995 56.766 55.803 -0.053 0.000 0.828 211 Q CB -0.460 28.274 28.738 -0.006 0.000 0.895 211 Q HN 0.330 nan 8.270 nan 0.000 0.440 212 L N -0.388 120.688 121.223 -0.246 0.000 2.034 212 L HA -0.253 4.087 4.340 -0.001 0.000 0.217 212 L C 2.059 178.512 176.870 -0.696 0.000 1.077 212 L CA 1.461 55.938 54.840 -0.605 0.000 0.769 212 L CB -0.433 41.271 42.059 -0.592 0.000 0.890 212 L HN 0.296 nan 8.230 nan 0.000 0.435 213 F N -0.573 119.101 119.950 -0.460 0.000 2.234 213 F HA -0.042 4.485 4.527 -0.001 0.000 0.296 213 F C 2.668 178.527 175.800 0.099 0.000 1.089 213 F CA 0.782 58.743 58.000 -0.065 0.000 1.343 213 F CB -0.531 38.525 39.000 0.093 0.000 1.040 213 F HN -0.074 nan 8.300 nan 0.000 0.498 214 R N 0.043 120.642 120.500 0.164 0.000 2.127 214 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 214 R C 2.171 178.523 176.300 0.086 0.000 1.134 214 R CA 1.440 57.617 56.100 0.127 0.000 0.975 214 R CB -0.673 29.698 30.300 0.119 0.000 0.865 214 R HN 0.318 nan 8.270 nan 0.000 0.447 215 I N -0.298 120.155 120.570 -0.195 0.000 2.333 215 I HA -0.208 3.961 4.170 -0.001 0.000 0.246 215 I C 1.750 177.979 176.117 0.188 0.000 1.106 215 I CA 0.813 61.862 61.300 -0.417 0.000 1.411 215 I CB -0.151 37.537 38.000 -0.520 0.000 1.082 215 I HN -0.023 nan 8.210 nan 0.000 0.420 216 F N 1.690 121.741 119.950 0.168 0.000 2.171 216 F HA -0.170 4.357 4.527 -0.001 0.000 0.300 216 F C 2.569 178.608 175.800 0.398 0.000 1.090 216 F CA 1.268 59.444 58.000 0.292 0.000 1.293 216 F CB -0.986 38.086 39.000 0.119 0.000 1.013 216 F HN 0.162 nan 8.300 nan 0.000 0.486 217 R N -1.252 119.503 120.500 0.425 0.000 2.276 217 R HA 0.026 4.365 4.340 -0.001 0.000 0.203 217 R C 1.396 177.729 176.300 0.055 0.000 1.017 217 R CA 1.462 57.550 56.100 -0.020 0.000 1.010 217 R CB -1.172 28.806 30.300 -0.536 0.000 0.900 217 R HN 0.065 nan 8.270 nan 0.000 0.469 218 T N 0.657 115.334 114.554 0.205 0.000 3.021 218 T HA 0.226 4.576 4.350 -0.001 0.000 0.245 218 T C 1.334 176.191 174.700 0.262 0.000 1.028 218 T CA 0.450 62.677 62.100 0.212 0.000 1.139 218 T CB 0.155 69.223 68.868 0.335 0.000 0.884 218 T HN 0.098 nan 8.240 nan 0.000 0.457 219 L N 0.830 122.249 121.223 0.326 0.000 2.667 219 L HA 0.441 4.780 4.340 -0.001 0.000 0.232 219 L C 1.186 178.280 176.870 0.374 0.000 1.138 219 L CA -0.365 54.669 54.840 0.324 0.000 0.921 219 L CB -0.457 41.718 42.059 0.194 0.000 1.180 219 L HN 0.406 nan 8.230 nan 0.000 0.487 220 G N 0.201 109.218 108.800 0.361 0.000 2.746 220 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.685 220 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.685 220 G C -0.310 174.743 174.900 0.255 0.000 1.350 220 G CA -0.738 44.553 45.100 0.318 0.000 0.837 220 G HN -0.021 nan 8.290 nan 0.000 0.564 221 T N 4.065 118.608 114.554 -0.018 0.000 2.761 221 T HA 0.540 4.890 4.350 -0.001 0.000 0.296 221 T C -1.456 173.018 174.700 -0.376 0.000 0.934 221 T CA -0.167 61.650 62.100 -0.471 0.000 1.091 221 T CB 1.333 69.868 68.868 -0.555 0.000 0.896 221 T HN 0.650 nan 8.240 nan 0.000 0.515 222 P HA 0.218 nan 4.420 nan 0.000 0.269 222 P C -0.826 176.337 177.300 -0.229 0.000 1.209 222 P CA -0.204 62.627 63.100 -0.447 0.000 0.776 222 P CB 0.681 32.060 31.700 -0.535 0.000 0.876 223 D N -0.495 119.831 120.400 -0.123 0.000 2.636 223 D HA 0.135 4.775 4.640 -0.001 0.000 0.275 223 D C 0.742 177.002 176.300 -0.067 0.000 1.130 223 D CA -0.610 53.321 54.000 -0.115 0.000 1.031 223 D CB 0.333 41.092 40.800 -0.069 0.000 1.451 223 D HN 0.136 nan 8.370 nan 0.000 0.505 224 E N -0.449 119.697 120.200 -0.090 0.000 2.204 224 E HA -0.062 4.288 4.350 -0.001 0.000 0.195 224 E C 1.927 178.540 176.600 0.022 0.000 0.990 224 E CA 0.721 57.085 56.400 -0.059 0.000 0.821 224 E CB 0.008 29.659 29.700 -0.082 0.000 0.750 224 E HN 0.325 nan 8.360 nan 0.000 0.477 225 V N 0.864 120.794 119.914 0.026 0.000 2.270 225 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 225 V C 2.551 178.707 176.094 0.102 0.000 1.043 225 V CA 1.208 63.539 62.300 0.052 0.000 1.014 225 V CB -0.441 31.403 31.823 0.034 0.000 0.645 225 V HN 0.062 nan 8.190 nan 0.000 0.447 226 V N -1.900 118.086 119.914 0.120 0.000 2.332 226 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 226 V C 0.934 177.218 176.094 0.317 0.000 1.055 226 V CA 1.651 64.065 62.300 0.190 0.000 1.038 226 V CB -0.329 31.595 31.823 0.170 0.000 0.651 226 V HN 0.742 nan 8.190 nan 0.000 0.450 227 W N 1.250 122.574 121.300 0.039 0.000 2.258 227 W HA 0.447 5.106 4.660 -0.001 0.000 0.287 227 W C -3.207 173.300 176.519 -0.020 0.000 1.024 227 W CA -3.459 53.911 57.345 0.041 0.000 1.377 227 W CB 0.502 29.975 29.460 0.022 0.000 1.351 227 W HN 0.071 nan 8.180 nan 0.000 0.334 228 P HA 0.225 nan 4.420 nan 0.000 0.261 228 P C 0.890 178.189 177.300 -0.002 0.000 1.183 228 P CA 2.641 65.793 63.100 0.087 0.000 0.761 228 P CB 0.762 32.526 31.700 0.106 0.000 0.785 229 G N 1.972 110.679 108.800 -0.155 0.000 2.259 229 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 229 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 229 G C 0.943 175.562 174.900 -0.468 0.000 1.001 229 G CA 0.147 45.100 45.100 -0.244 0.000 0.627 229 G HN 0.510 nan 8.290 nan 0.000 0.501 230 V N 2.242 121.736 119.914 -0.701 0.000 2.667 230 V HA 0.065 4.185 4.120 -0.001 0.000 0.252 230 V C 2.761 178.280 176.094 -0.959 0.000 1.065 230 V CA 3.409 65.091 62.300 -1.030 0.000 1.083 230 V CB -0.345 30.722 31.823 -1.261 0.000 0.692 230 V HN 0.996 nan 8.190 nan 0.000 0.468 231 T N -2.732 111.292 114.554 -0.882 0.000 3.148 231 T HA 0.040 4.390 4.350 -0.001 0.000 0.253 231 T C 1.321 175.732 174.700 -0.483 0.000 1.134 231 T CA 0.862 62.351 62.100 -1.019 0.000 1.051 231 T CB -0.121 68.341 68.868 -0.677 0.000 0.959 231 T HN 0.541 nan 8.240 nan 0.000 0.525 232 S N 0.617 116.092 115.700 -0.375 0.000 2.540 232 S HA 0.407 4.877 4.470 -0.001 0.000 0.218 232 S C 0.496 174.984 174.600 -0.186 0.000 0.977 232 S CA -0.498 57.569 58.200 -0.221 0.000 0.918 232 S CB -0.260 62.837 63.200 -0.172 0.000 0.806 232 S HN 0.447 nan 8.310 nan 0.000 0.496 233 M N 2.191 121.650 119.600 -0.235 0.000 2.211 233 M HA 0.242 4.721 4.480 -0.001 0.000 0.356 233 M C -1.717 174.544 176.300 -0.065 0.000 1.216 233 M CA -2.228 52.977 55.300 -0.159 0.000 1.134 233 M CB 0.674 33.140 32.600 -0.224 0.000 1.564 233 M HN -0.119 nan 8.290 nan 0.000 0.463 234 P HA -0.182 nan 4.420 nan 0.000 0.215 234 P C -0.054 177.245 177.300 -0.002 0.000 1.163 234 P CA 1.656 64.738 63.100 -0.030 0.000 0.894 234 P CB 0.140 31.818 31.700 -0.035 0.000 0.791 235 D N -3.849 116.571 120.400 0.033 0.000 2.340 235 D HA 0.037 4.677 4.640 -0.001 0.000 0.217 235 D C 0.185 176.541 176.300 0.094 0.000 1.081 235 D CA -0.205 53.831 54.000 0.061 0.000 0.842 235 D CB -0.421 40.434 40.800 0.092 0.000 0.934 235 D HN 0.201 nan 8.370 nan 0.000 0.511 236 Y N 1.690 121.941 120.300 -0.082 0.000 2.309 236 Y HA 0.265 4.814 4.550 -0.001 0.000 0.327 236 Y C -0.216 175.378 175.900 -0.509 0.000 1.172 236 Y CA -0.223 57.748 58.100 -0.216 0.000 1.280 236 Y CB 0.536 38.880 38.460 -0.194 0.000 1.234 236 Y HN -0.341 nan 8.280 nan 0.000 0.512 237 K N 7.218 126.513 120.400 -1.841 0.000 2.426 237 K HA 0.263 4.583 4.320 -0.001 0.000 0.254 237 K C -2.296 173.492 176.600 -1.353 0.000 0.936 237 K CA -1.891 53.593 56.287 -1.338 0.000 0.801 237 K CB 2.043 33.866 32.500 -1.128 0.000 1.139 237 K HN 0.382 nan 8.250 nan 0.000 0.424 238 P HA -0.216 nan 4.420 nan 0.000 0.220 238 P C 0.784 177.911 177.300 -0.288 0.000 1.144 238 P CA 1.225 64.156 63.100 -0.281 0.000 0.800 238 P CB 0.212 31.836 31.700 -0.126 0.000 0.772 239 S N -2.633 112.867 115.700 -0.333 0.000 2.710 239 S HA 0.086 4.555 4.470 -0.001 0.000 0.224 239 S C 0.417 174.974 174.600 -0.073 0.000 0.948 239 S CA -0.417 57.680 58.200 -0.173 0.000 0.949 239 S CB -0.987 62.139 63.200 -0.123 0.000 0.778 239 S HN -0.195 nan 8.310 nan 0.000 0.498 240 F N 3.641 123.396 119.950 -0.325 0.000 2.375 240 F HA 0.536 5.062 4.527 -0.001 0.000 0.333 240 F C -1.902 173.605 175.800 -0.489 0.000 1.104 240 F CA -3.143 54.623 58.000 -0.390 0.000 1.149 240 F CB 0.388 39.069 39.000 -0.532 0.000 1.190 240 F HN 0.074 nan 8.300 nan 0.000 0.533 241 P HA 0.051 nan 4.420 nan 0.000 0.270 241 P C -0.959 175.880 177.300 -0.769 0.000 1.223 241 P CA -0.303 62.335 63.100 -0.771 0.000 0.785 241 P CB 0.668 31.471 31.700 -1.495 0.000 0.923 242 K N 1.648 121.726 120.400 -0.536 0.000 2.459 242 K HA 0.251 4.570 4.320 -0.001 0.000 0.218 242 K C -0.583 175.931 176.600 -0.143 0.000 1.067 242 K CA -0.188 55.916 56.287 -0.304 0.000 1.045 242 K CB -0.131 32.277 32.500 -0.153 0.000 1.623 242 K HN 0.382 nan 8.250 nan 0.000 0.509 243 W N 0.908 122.141 121.300 -0.112 0.000 2.183 243 W HA 0.596 5.256 4.660 -0.001 0.000 0.348 243 W C 0.527 177.026 176.519 -0.033 0.000 1.257 243 W CA -1.428 55.881 57.345 -0.059 0.000 1.324 243 W CB 0.550 29.980 29.460 -0.049 0.000 1.144 243 W HN 0.318 nan 8.180 nan 0.000 0.622 244 A N 1.623 124.591 122.820 0.247 0.000 2.322 244 A HA 0.678 4.997 4.320 -0.001 0.000 0.327 244 A C -0.366 177.302 177.584 0.141 0.000 1.134 244 A CA -1.026 51.098 52.037 0.145 0.000 0.831 244 A CB 1.140 20.201 19.000 0.100 0.000 1.288 244 A HN 0.608 nan 8.150 nan 0.000 0.472 245 R N 0.782 121.355 120.500 0.121 0.000 2.267 245 R HA 0.257 4.597 4.340 -0.001 0.000 0.319 245 R C -0.181 176.185 176.300 0.110 0.000 1.067 245 R CA -0.088 56.094 56.100 0.136 0.000 0.936 245 R CB 0.316 30.684 30.300 0.114 0.000 1.006 245 R HN 0.846 nan 8.270 nan 0.000 0.452 246 Q N 2.139 122.013 119.800 0.124 0.000 2.260 246 Q HA 0.214 4.553 4.340 -0.001 0.000 0.238 246 Q C -0.957 175.130 176.000 0.145 0.000 0.948 246 Q CA -0.790 55.069 55.803 0.093 0.000 0.895 246 Q CB 0.917 29.682 28.738 0.045 0.000 1.218 246 Q HN 0.480 nan 8.270 nan 0.000 0.470 247 D N 0.066 120.527 120.400 0.102 0.000 2.383 247 D HA 0.042 4.682 4.640 -0.001 0.000 0.252 247 D C -0.358 176.056 176.300 0.190 0.000 1.166 247 D CA -0.051 54.023 54.000 0.122 0.000 0.879 247 D CB 0.404 41.239 40.800 0.059 0.000 1.164 247 D HN 0.435 nan 8.370 nan 0.000 0.462 248 F N 1.563 121.482 119.950 -0.051 0.000 2.333 248 F HA -0.150 4.376 4.527 -0.001 0.000 0.300 248 F C 2.637 178.384 175.800 -0.089 0.000 1.083 248 F CA 0.855 58.808 58.000 -0.079 0.000 1.395 248 F CB -0.666 38.279 39.000 -0.090 0.000 1.056 248 F HN 0.428 nan 8.300 nan 0.000 0.529 249 S N -0.097 115.653 115.700 0.084 0.000 2.419 249 S HA -0.218 4.251 4.470 -0.001 0.000 0.235 249 S C 1.790 176.361 174.600 -0.048 0.000 1.019 249 S CA 1.245 59.448 58.200 0.005 0.000 0.982 249 S CB -0.429 62.778 63.200 0.012 0.000 0.789 249 S HN 0.487 nan 8.310 nan 0.000 0.490 250 K N 0.387 120.753 120.400 -0.057 0.000 2.334 250 K HA 0.234 4.553 4.320 -0.001 0.000 0.195 250 K C 1.968 178.477 176.600 -0.151 0.000 1.045 250 K CA 0.698 56.933 56.287 -0.087 0.000 1.004 250 K CB -0.104 32.359 32.500 -0.061 0.000 0.837 250 K HN 0.301 nan 8.250 nan 0.000 0.510 251 V N 1.845 121.623 119.914 -0.227 0.000 2.323 251 V HA -0.112 4.007 4.120 -0.001 0.000 0.244 251 V C 1.413 177.288 176.094 -0.365 0.000 1.041 251 V CA 1.200 63.289 62.300 -0.351 0.000 1.025 251 V CB -0.139 31.327 31.823 -0.595 0.000 0.656 251 V HN 0.187 nan 8.190 nan 0.000 0.451 252 V N -3.605 116.093 119.914 -0.361 0.000 2.405 252 V HA 0.426 4.545 4.120 -0.001 0.000 0.253 252 V C -1.930 174.043 176.094 -0.202 0.000 0.963 252 V CA -1.487 60.627 62.300 -0.311 0.000 1.003 252 V CB 0.484 32.060 31.823 -0.413 0.000 1.251 252 V HN 0.178 nan 8.190 nan 0.000 0.520 253 P HA -0.091 nan 4.420 nan 0.000 0.217 253 P C -1.265 175.988 177.300 -0.079 0.000 1.158 253 P CA 2.207 65.248 63.100 -0.098 0.000 0.887 253 P CB -0.973 30.675 31.700 -0.086 0.000 0.792 254 P HA 0.019 nan 4.420 nan 0.000 0.242 254 P C 0.146 177.427 177.300 -0.032 0.000 1.197 254 P CA 0.460 63.531 63.100 -0.050 0.000 0.765 254 P CB -0.075 31.595 31.700 -0.049 0.000 0.936 255 L N 1.298 122.484 121.223 -0.062 0.000 2.325 255 L HA 0.297 4.636 4.340 -0.001 0.000 0.279 255 L C 0.245 177.106 176.870 -0.015 0.000 1.054 255 L CA -1.074 53.737 54.840 -0.047 0.000 0.804 255 L CB 0.602 42.563 42.059 -0.164 0.000 1.200 255 L HN -0.130 nan 8.230 nan 0.000 0.436 256 D N 1.645 122.068 120.400 0.038 0.000 2.398 256 D HA 0.052 4.691 4.640 -0.001 0.000 0.247 256 D C 0.740 177.057 176.300 0.028 0.000 1.227 256 D CA -0.096 53.935 54.000 0.050 0.000 0.980 256 D CB 0.393 41.256 40.800 0.104 0.000 1.106 256 D HN 0.632 nan 8.370 nan 0.000 0.493 257 E N -0.399 119.824 120.200 0.038 0.000 2.070 257 E HA -0.240 4.110 4.350 -0.001 0.000 0.197 257 E C 1.314 177.943 176.600 0.048 0.000 1.004 257 E CA 1.614 58.035 56.400 0.035 0.000 0.805 257 E CB -0.123 29.598 29.700 0.035 0.000 0.744 257 E HN 0.490 nan 8.360 nan 0.000 0.451 258 D N -0.011 120.449 120.400 0.101 0.000 2.116 258 D HA -0.142 4.497 4.640 -0.001 0.000 0.193 258 D C 2.036 178.297 176.300 -0.065 0.000 0.998 258 D CA 1.535 55.650 54.000 0.192 0.000 0.836 258 D CB -0.690 40.310 40.800 0.334 0.000 0.951 258 D HN 0.309 nan 8.370 nan 0.000 0.449 259 G N 0.413 109.016 108.800 -0.329 0.000 2.422 259 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.218 259 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.218 259 G C 1.708 176.385 174.900 -0.371 0.000 1.140 259 G CA 0.245 44.839 45.100 -0.843 0.000 0.775 259 G HN 0.218 nan 8.290 nan 0.000 0.545 260 R N 0.401 120.799 120.500 -0.170 0.000 2.092 260 R HA -0.024 4.315 4.340 -0.001 0.000 0.231 260 R C 2.883 179.172 176.300 -0.018 0.000 1.119 260 R CA 1.245 57.338 56.100 -0.011 0.000 0.970 260 R CB -0.534 29.805 30.300 0.065 0.000 0.864 260 R HN 0.418 nan 8.270 nan 0.000 0.440 261 S N 1.357 117.042 115.700 -0.024 0.000 2.353 261 S HA -0.164 4.305 4.470 -0.001 0.000 0.222 261 S C 1.981 176.563 174.600 -0.031 0.000 1.035 261 S CA 1.239 59.453 58.200 0.023 0.000 1.025 261 S CB -0.199 63.111 63.200 0.184 0.000 0.902 261 S HN 0.238 nan 8.310 nan 0.000 0.440 262 L N 1.283 122.343 121.223 -0.271 0.000 2.017 262 L HA 0.038 4.377 4.340 -0.001 0.000 0.208 262 L C 2.269 179.079 176.870 -0.101 0.000 1.073 262 L CA 1.934 56.506 54.840 -0.446 0.000 0.745 262 L CB -0.927 40.606 42.059 -0.875 0.000 0.894 262 L HN 0.489 nan 8.230 nan 0.000 0.432 263 L N -0.718 120.495 121.223 -0.016 0.000 2.079 263 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 263 L C 2.715 179.646 176.870 0.101 0.000 1.081 263 L CA 2.170 57.054 54.840 0.073 0.000 0.752 263 L CB -0.914 41.092 42.059 -0.089 0.000 0.896 263 L HN 0.600 nan 8.230 nan 0.000 0.433 264 S N -1.517 114.205 115.700 0.037 0.000 2.406 264 S HA -0.197 4.273 4.470 -0.001 0.000 0.228 264 S C 1.857 176.427 174.600 -0.050 0.000 1.020 264 S CA 1.063 59.171 58.200 -0.152 0.000 0.965 264 S CB -0.440 62.404 63.200 -0.593 0.000 0.798 264 S HN 0.704 nan 8.310 nan 0.000 0.488 265 Q N 0.065 119.876 119.800 0.018 0.000 2.311 265 Q HA 0.181 4.520 4.340 -0.001 0.000 0.203 265 Q C 2.141 178.207 176.000 0.110 0.000 0.954 265 Q CA 1.171 57.033 55.803 0.098 0.000 0.885 265 Q CB -0.265 28.530 28.738 0.094 0.000 0.963 265 Q HN 0.630 nan 8.270 nan 0.000 0.471 266 M N -0.115 119.532 119.600 0.078 0.000 2.319 266 M HA -0.052 4.428 4.480 -0.001 0.000 0.265 266 M C 1.004 177.328 176.300 0.040 0.000 1.068 266 M CA 1.114 56.461 55.300 0.079 0.000 1.118 266 M CB 0.288 32.934 32.600 0.075 0.000 1.395 266 M HN 0.133 nan 8.290 nan 0.000 0.435 267 L N -1.079 120.136 121.223 -0.013 0.000 2.872 267 L HA 0.199 4.539 4.340 -0.001 0.000 0.245 267 L C 0.476 177.401 176.870 0.091 0.000 1.211 267 L CA -0.493 54.283 54.840 -0.107 0.000 1.013 267 L CB -0.554 41.344 42.059 -0.267 0.000 1.326 267 L HN 0.179 nan 8.230 nan 0.000 0.525 268 H N 0.003 119.098 119.070 0.042 0.000 3.094 268 H HA -0.109 4.446 4.556 -0.001 0.000 0.320 268 H C 0.582 175.897 175.328 -0.022 0.000 1.000 268 H CA 0.988 57.042 56.048 0.010 0.000 1.413 268 H CB 0.751 30.514 29.762 0.003 0.000 1.405 268 H HN 0.120 nan 8.280 nan 0.000 0.586 269 Y N 1.909 122.192 120.300 -0.028 0.000 2.128 269 Y HA -0.217 4.332 4.550 -0.001 0.000 0.284 269 Y C 1.368 176.758 175.900 -0.850 0.000 1.154 269 Y CA 1.825 59.731 58.100 -0.323 0.000 1.149 269 Y CB -0.084 38.268 38.460 -0.181 0.000 0.976 269 Y HN 0.593 nan 8.280 nan 0.000 0.505 270 D N 0.801 121.003 120.400 -0.329 0.000 2.316 270 D HA 0.078 4.717 4.640 -0.001 0.000 0.245 270 D C -1.888 174.225 176.300 -0.312 0.000 1.171 270 D CA -2.528 51.050 54.000 -0.702 0.000 0.856 270 D CB 1.143 41.791 40.800 -0.253 0.000 1.090 270 D HN 0.024 nan 8.370 nan 0.000 0.476 271 P HA -0.081 nan 4.420 nan 0.000 0.230 271 P C 0.589 177.857 177.300 -0.054 0.000 1.158 271 P CA 0.488 63.530 63.100 -0.096 0.000 0.769 271 P CB 0.445 32.122 31.700 -0.038 0.000 0.807 272 N N 0.250 118.917 118.700 -0.055 0.000 2.331 272 N HA -0.067 4.673 4.740 -0.001 0.000 0.180 272 N C 1.309 176.763 175.510 -0.093 0.000 1.019 272 N CA 0.950 53.976 53.050 -0.041 0.000 0.881 272 N CB -0.084 38.401 38.487 -0.004 0.000 0.972 272 N HN 0.117 nan 8.380 nan 0.000 0.435 273 K N 0.633 120.914 120.400 -0.198 0.000 2.358 273 K HA 0.134 4.453 4.320 -0.001 0.000 0.197 273 K C 0.499 176.889 176.600 -0.350 0.000 1.025 273 K CA -0.161 55.915 56.287 -0.351 0.000 1.104 273 K CB 0.482 32.602 32.500 -0.634 0.000 0.855 273 K HN 0.122 nan 8.250 nan 0.000 0.531 274 R N 1.262 121.663 120.500 -0.166 0.000 2.438 274 R HA 0.202 4.541 4.340 -0.001 0.000 0.287 274 R C -0.043 176.268 176.300 0.019 0.000 1.077 274 R CA -0.228 55.863 56.100 -0.014 0.000 1.034 274 R CB 0.362 30.708 30.300 0.077 0.000 0.993 274 R HN 0.052 nan 8.270 nan 0.000 0.459 275 I N 3.453 124.058 120.570 0.058 0.000 2.710 275 I HA -0.072 4.097 4.170 -0.001 0.000 0.286 275 I C 0.319 176.495 176.117 0.098 0.000 1.181 275 I CA 0.450 61.796 61.300 0.077 0.000 1.430 275 I CB 0.794 38.858 38.000 0.105 0.000 1.367 275 I HN 0.799 nan 8.210 nan 0.000 0.577 276 S N 5.813 121.571 115.700 0.097 0.000 2.603 276 S HA 0.353 4.822 4.470 -0.001 0.000 0.268 276 S C 1.022 175.696 174.600 0.124 0.000 1.317 276 S CA -0.187 58.084 58.200 0.119 0.000 1.012 276 S CB 1.691 64.956 63.200 0.108 0.000 0.926 276 S HN 0.788 nan 8.310 nan 0.000 0.539 277 A N 1.353 124.247 122.820 0.123 0.000 1.969 277 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 277 A C 2.166 179.791 177.584 0.069 0.000 1.169 277 A CA 1.420 53.499 52.037 0.070 0.000 0.635 277 A CB -0.733 18.258 19.000 -0.015 0.000 0.810 277 A HN 0.915 nan 8.150 nan 0.000 0.445 278 K N -0.377 120.071 120.400 0.081 0.000 2.057 278 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 278 K C 2.138 178.798 176.600 0.101 0.000 1.050 278 K CA 1.082 57.413 56.287 0.073 0.000 0.935 278 K CB -0.233 32.308 32.500 0.068 0.000 0.715 278 K HN 0.403 nan 8.250 nan 0.000 0.439 279 A N 0.914 123.803 122.820 0.115 0.000 1.929 279 A HA 0.005 4.324 4.320 -0.001 0.000 0.216 279 A C 2.271 179.977 177.584 0.204 0.000 1.176 279 A CA 1.436 53.556 52.037 0.138 0.000 0.628 279 A CB -0.604 18.467 19.000 0.118 0.000 0.816 279 A HN 0.403 nan 8.150 nan 0.000 0.444 280 A N 0.175 123.124 122.820 0.215 0.000 1.927 280 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 280 A C 2.118 179.975 177.584 0.455 0.000 1.185 280 A CA 1.736 53.963 52.037 0.317 0.000 0.639 280 A CB -0.742 18.412 19.000 0.257 0.000 0.820 280 A HN 0.499 nan 8.150 nan 0.000 0.451 281 L N -1.287 120.108 121.223 0.286 0.000 2.191 281 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 281 L C 2.707 179.812 176.870 0.392 0.000 1.103 281 L CA 0.962 55.970 54.840 0.280 0.000 0.769 281 L CB -0.362 41.757 42.059 0.100 0.000 0.908 281 L HN 0.462 nan 8.230 nan 0.000 0.438 282 A N -2.257 120.747 122.820 0.307 0.000 2.251 282 A HA -0.048 4.271 4.320 -0.001 0.000 0.209 282 A C 0.879 178.621 177.584 0.262 0.000 1.187 282 A CA -0.149 52.035 52.037 0.245 0.000 0.823 282 A CB -0.619 18.477 19.000 0.160 0.000 0.846 282 A HN 0.311 nan 8.150 nan 0.000 0.486 283 H N 0.799 120.036 119.070 0.279 0.000 2.848 283 H HA 0.122 4.677 4.556 -0.001 0.000 0.341 283 H C -1.833 173.594 175.328 0.164 0.000 1.060 283 H CA -1.332 54.838 56.048 0.203 0.000 1.444 283 H CB 1.238 31.114 29.762 0.190 0.000 1.446 283 H HN 0.016 nan 8.280 nan 0.000 0.583 284 P HA -0.184 nan 4.420 nan 0.000 0.219 284 P C 1.485 178.851 177.300 0.109 0.000 1.146 284 P CA 0.809 63.882 63.100 -0.045 0.000 0.808 284 P CB -0.198 31.400 31.700 -0.170 0.000 0.779 285 F N 0.218 120.250 119.950 0.137 0.000 2.115 285 F HA -0.194 4.332 4.527 -0.001 0.000 0.300 285 F C 1.366 177.044 175.800 -0.203 0.000 1.092 285 F CA 1.490 59.452 58.000 -0.064 0.000 1.245 285 F CB -0.928 37.905 39.000 -0.279 0.000 0.995 285 F HN -0.184 nan 8.300 nan 0.000 0.481 286 F N 0.295 120.232 119.950 -0.021 0.000 2.664 286 F HA 0.164 4.691 4.527 -0.001 0.000 0.301 286 F C 1.986 177.608 175.800 -0.295 0.000 1.126 286 F CA -0.000 57.801 58.000 -0.331 0.000 1.373 286 F CB -1.129 37.694 39.000 -0.296 0.000 1.042 286 F HN 0.036 nan 8.300 nan 0.000 0.535 287 Q N 0.534 120.308 119.800 -0.044 0.000 2.224 287 Q HA -0.155 4.184 4.340 -0.001 0.000 0.203 287 Q C 1.051 176.988 176.000 -0.104 0.000 0.970 287 Q CA 1.480 57.252 55.803 -0.052 0.000 0.865 287 Q CB 0.022 28.744 28.738 -0.027 0.000 0.922 287 Q HN 0.444 nan 8.270 nan 0.000 0.445 288 D N -1.173 119.136 120.400 -0.152 0.000 2.571 288 D HA 0.024 4.663 4.640 -0.001 0.000 0.239 288 D C -0.079 176.108 176.300 -0.188 0.000 1.267 288 D CA -0.258 53.657 54.000 -0.142 0.000 0.823 288 D CB -0.202 40.532 40.800 -0.110 0.000 1.056 288 D HN -0.061 nan 8.370 nan 0.000 0.494 289 V N 1.609 121.366 119.914 -0.262 0.000 2.740 289 V HA 0.359 4.479 4.120 -0.001 0.000 0.303 289 V C 0.558 176.528 176.094 -0.207 0.000 1.054 289 V CA 0.830 62.953 62.300 -0.294 0.000 1.106 289 V CB 0.927 32.432 31.823 -0.530 0.000 0.957 289 V HN 0.564 nan 8.190 nan 0.000 0.486 290 T N 3.564 118.030 114.554 -0.147 0.000 2.598 290 T HA 0.540 4.890 4.350 -0.001 0.000 0.254 290 T C -0.250 174.411 174.700 -0.066 0.000 0.889 290 T CA -0.728 61.317 62.100 -0.092 0.000 1.091 290 T CB 1.396 70.217 68.868 -0.078 0.000 1.437 290 T HN 0.505 nan 8.240 nan 0.000 0.542 291 K N 2.411 122.781 120.400 -0.051 0.000 3.262 291 K HA 0.301 4.620 4.320 -0.001 0.000 0.166 291 K C -2.657 173.914 176.600 -0.048 0.000 1.091 291 K CA -1.215 55.050 56.287 -0.037 0.000 0.798 291 K CB 0.925 33.418 32.500 -0.013 0.000 0.953 291 K HN 0.545 nan 8.250 nan 0.000 0.588 292 P HA 0.125 nan 4.420 nan 0.000 0.272 292 P C -0.086 177.172 177.300 -0.071 0.000 1.240 292 P CA -0.453 62.607 63.100 -0.066 0.000 0.791 292 P CB 0.895 32.548 31.700 -0.078 0.000 0.978 293 V N -2.437 117.453 119.914 -0.040 0.000 2.667 293 V HA 0.651 4.771 4.120 -0.001 0.000 0.308 293 V C -2.490 173.603 176.094 -0.001 0.000 1.048 293 V CA -2.343 59.940 62.300 -0.028 0.000 0.928 293 V CB 1.011 32.827 31.823 -0.011 0.000 1.004 293 V HN 0.450 nan 8.190 nan 0.000 0.444 294 P HA 0.248 nan 4.420 nan 0.000 0.274 294 P C -0.937 176.482 177.300 0.198 0.000 1.246 294 P CA -0.116 63.027 63.100 0.072 0.000 0.795 294 P CB 0.360 31.905 31.700 -0.257 0.000 1.006 295 H N 1.137 120.350 119.070 0.238 0.000 2.556 295 H HA 0.352 4.907 4.556 -0.001 0.000 0.310 295 H C -1.078 174.418 175.328 0.280 0.000 1.057 295 H CA -0.706 55.456 56.048 0.190 0.000 1.264 295 H CB 0.715 30.557 29.762 0.133 0.000 1.404 295 H HN 0.141 nan 8.280 nan 0.000 0.462 296 L N 4.432 125.539 121.223 -0.192 0.000 2.317 296 L HA 0.637 4.976 4.340 -0.001 0.000 0.281 296 L C 0.213 177.048 176.870 -0.058 0.000 1.024 296 L CA 0.078 54.897 54.840 -0.034 0.000 0.810 296 L CB 1.190 43.178 42.059 -0.117 0.000 1.240 296 L HN 0.990 nan 8.230 nan 0.000 0.427 297 R N 0.000 120.556 120.500 0.093 0.000 2.786 297 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 297 R CA 0.000 nan 56.100 nan 0.000 0.921 297 R CB 0.000 nan 30.300 nan 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535