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 3nzg_1_A DATA FIRST_RESID 5 DATA SEQUENCE LNPAVAPIKS IEFIPVNYQX XXXSQNTVVV KVTDENGVYG LGEADGSPDA DATA SEQUENCE ILAYANIETE HKWLTNITEK AIGRLPIEIN AIWDAXYDAT QWQGXRGLGX DATA SEQUENCE FALSGIDXAL YDLAGKQLGV PAYQLLGGTN KDKVHPYLTL YPAIPXDASL DATA SEQUENCE DVAIKGYAPL LEKAKAHNIR AVKVCVPIKA DWSTKEVAYY LRELRGILGH DATA SEQUENCE DTDXXVDYLY RFTDWYEVAR LLNSIEDLEL YFAEATLQHD DLSGHAKLVE DATA SEQUENCE NTRSRICGAE XSTTRFEAEE WITKGKVHLL QSDYNRCGGL TELRRITEXA DATA SEQUENCE TANNVQVXPH NWKTGITSAA AIHYQFAVGN APYFEYVHPE FCDGELRKYL DATA SEQUENCE VTPEAELVDG GFAKPTAPGL GIDLNQEFLA SL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.866 176.870 -0.007 0.000 1.165 5 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 5 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 6 N N 0.796 119.490 118.700 -0.009 0.000 2.546 6 N HA 0.315 5.056 4.740 0.002 0.000 0.238 6 N C -2.180 173.324 175.510 -0.011 0.000 0.984 6 N CA -1.691 51.352 53.050 -0.011 0.000 0.935 6 N CB 1.870 40.349 38.487 -0.015 0.000 1.122 6 N HN 0.211 nan 8.380 nan 0.000 0.510 7 P HA -0.152 nan 4.420 nan 0.000 0.218 7 P C 0.865 178.158 177.300 -0.012 0.000 1.150 7 P CA 1.196 64.290 63.100 -0.010 0.000 0.841 7 P CB 0.346 32.041 31.700 -0.009 0.000 0.784 8 A N -0.983 121.828 122.820 -0.016 0.000 2.015 8 A HA -0.058 4.263 4.320 0.002 0.000 0.219 8 A C 1.183 178.755 177.584 -0.019 0.000 1.163 8 A CA 0.775 52.801 52.037 -0.020 0.000 0.646 8 A CB -1.061 17.924 19.000 -0.025 0.000 0.806 8 A HN 0.071 nan 8.150 nan 0.000 0.448 9 V N 1.365 121.268 119.914 -0.018 0.000 2.302 9 V HA 0.418 4.540 4.120 0.002 0.000 0.244 9 V C 0.594 176.682 176.094 -0.011 0.000 1.160 9 V CA 0.068 62.358 62.300 -0.017 0.000 1.127 9 V CB -0.821 30.992 31.823 -0.016 0.000 1.253 9 V HN 0.523 nan 8.190 nan 0.000 0.496 10 A N 7.201 130.015 122.820 -0.009 0.000 2.311 10 A HA 0.913 5.235 4.320 0.002 0.000 0.334 10 A C -2.672 174.913 177.584 0.001 0.000 1.139 10 A CA -2.121 49.914 52.037 -0.003 0.000 0.830 10 A CB 1.125 20.124 19.000 -0.001 0.000 1.234 10 A HN 0.536 nan 8.150 nan 0.000 0.483 11 P HA 0.153 nan 4.420 nan 0.000 0.268 11 P C -0.548 176.760 177.300 0.013 0.000 1.208 11 P CA 0.185 63.290 63.100 0.008 0.000 0.777 11 P CB 0.304 32.009 31.700 0.009 0.000 0.875 12 I N 2.514 123.094 120.570 0.017 0.000 2.588 12 I HA 0.017 4.188 4.170 0.002 0.000 0.283 12 I C 1.686 177.818 176.117 0.025 0.000 1.119 12 I CA 0.451 61.766 61.300 0.024 0.000 1.419 12 I CB 0.617 38.634 38.000 0.028 0.000 1.394 12 I HN 0.487 nan 8.210 nan 0.000 0.562 13 K N 3.836 124.253 120.400 0.029 0.000 2.287 13 K HA 0.104 4.425 4.320 0.002 0.000 0.199 13 K C 0.212 176.828 176.600 0.028 0.000 1.061 13 K CA 0.447 56.750 56.287 0.026 0.000 0.976 13 K CB 0.485 33.001 32.500 0.027 0.000 0.898 13 K HN 0.775 nan 8.250 nan 0.000 0.492 14 S N -0.468 115.253 115.700 0.035 0.000 2.596 14 S HA 0.541 5.012 4.470 0.002 0.000 0.270 14 S C -0.844 173.784 174.600 0.047 0.000 1.155 14 S CA -1.041 57.181 58.200 0.037 0.000 0.827 14 S CB 1.574 64.792 63.200 0.030 0.000 1.130 14 S HN 0.100 nan 8.310 nan 0.000 0.467 15 I N 0.949 121.558 120.570 0.066 0.000 2.500 15 I HA 0.445 4.617 4.170 0.002 0.000 0.286 15 I C -0.651 175.549 176.117 0.137 0.000 1.063 15 I CA -0.222 61.132 61.300 0.090 0.000 1.062 15 I CB 1.976 40.061 38.000 0.142 0.000 1.223 15 I HN 0.748 nan 8.210 nan 0.000 0.435 16 E N 5.718 125.962 120.200 0.073 0.000 2.183 16 E HA 0.520 4.871 4.350 0.002 0.000 0.271 16 E C -1.612 175.036 176.600 0.080 0.000 0.919 16 E CA -0.711 55.758 56.400 0.114 0.000 0.781 16 E CB 1.901 31.617 29.700 0.027 0.000 1.140 16 E HN 0.358 nan 8.360 nan 0.000 0.402 17 F N 4.514 124.471 119.950 0.013 0.000 2.361 17 F HA 0.398 4.926 4.527 0.002 0.000 0.364 17 F C -0.029 175.784 175.800 0.021 0.000 1.117 17 F CA -0.655 57.363 58.000 0.029 0.000 1.071 17 F CB 0.860 39.889 39.000 0.049 0.000 1.188 17 F HN 0.294 nan 8.300 nan 0.000 0.464 18 I N 6.051 126.675 120.570 0.090 0.000 2.359 18 I HA 0.312 4.484 4.170 0.002 0.000 0.284 18 I C -2.504 173.655 176.117 0.071 0.000 1.018 18 I CA -2.206 59.132 61.300 0.064 0.000 1.173 18 I CB 1.086 39.090 38.000 0.008 0.000 1.326 18 I HN 0.267 nan 8.210 nan 0.000 0.462 19 P HA 0.148 nan 4.420 nan 0.000 0.271 19 P C -0.827 176.510 177.300 0.061 0.000 1.216 19 P CA -0.120 63.030 63.100 0.084 0.000 0.776 19 P CB 0.946 32.695 31.700 0.082 0.000 0.881 20 V N 4.370 124.326 119.914 0.069 0.000 2.447 20 V HA 0.344 4.466 4.120 0.002 0.000 0.292 20 V C -0.307 175.843 176.094 0.093 0.000 1.021 20 V CA -0.566 61.775 62.300 0.069 0.000 0.850 20 V CB 1.443 33.315 31.823 0.083 0.000 1.005 20 V HN 0.511 nan 8.190 nan 0.000 0.426 21 N N 2.848 121.597 118.700 0.082 0.000 2.362 21 N HA 0.576 5.318 4.740 0.002 0.000 0.299 21 N C -1.573 174.031 175.510 0.156 0.000 1.170 21 N CA -0.500 52.615 53.050 0.109 0.000 0.825 21 N CB 2.968 41.494 38.487 0.064 0.000 1.299 21 N HN 0.672 nan 8.380 nan 0.000 0.502 22 Y N 0.390 120.717 120.300 0.045 0.000 2.386 22 Y HA 0.356 4.907 4.550 0.002 0.000 0.334 22 Y C 0.174 176.105 175.900 0.053 0.000 1.002 22 Y CA -0.363 57.769 58.100 0.054 0.000 1.068 22 Y CB 0.613 39.151 38.460 0.131 0.000 1.203 22 Y HN 0.605 nan 8.280 nan 0.000 0.443 29 Q N 0.849 120.761 119.800 0.188 0.000 2.245 29 Q HA 0.686 5.027 4.340 0.002 0.000 0.256 29 Q C -0.685 175.416 176.000 0.169 0.000 0.942 29 Q CA -0.889 55.017 55.803 0.173 0.000 0.896 29 Q CB 1.206 30.035 28.738 0.152 0.000 1.272 29 Q HN 0.825 nan 8.270 nan 0.000 0.442 30 N N -0.506 118.273 118.700 0.130 0.000 3.046 30 N HA 0.610 5.351 4.740 0.002 0.000 0.243 30 N C -1.423 174.142 175.510 0.091 0.000 1.452 30 N CA -0.691 52.429 53.050 0.117 0.000 0.882 30 N CB 2.259 40.811 38.487 0.108 0.000 1.425 30 N HN 0.615 nan 8.380 nan 0.000 0.517 31 T N -1.391 113.213 114.554 0.084 0.000 2.693 31 T HA 0.600 4.951 4.350 0.002 0.000 0.304 31 T C -2.138 172.608 174.700 0.077 0.000 1.471 31 T CA -0.537 61.603 62.100 0.068 0.000 0.993 31 T CB 1.051 69.942 68.868 0.038 0.000 1.554 31 T HN 0.478 nan 8.240 nan 0.000 0.496 32 V N 2.596 122.554 119.914 0.073 0.000 2.419 32 V HA 0.483 4.604 4.120 0.002 0.000 0.287 32 V C 0.039 176.143 176.094 0.016 0.000 1.017 32 V CA -0.756 61.596 62.300 0.085 0.000 0.844 32 V CB 1.322 33.246 31.823 0.170 0.000 1.011 32 V HN 0.785 nan 8.190 nan 0.000 0.429 33 V N 5.404 125.312 119.914 -0.011 0.000 2.775 33 V HA 0.350 4.471 4.120 0.002 0.000 0.299 33 V C 0.120 176.104 176.094 -0.182 0.000 1.062 33 V CA -0.209 62.050 62.300 -0.069 0.000 1.063 33 V CB 1.762 33.558 31.823 -0.045 0.000 0.994 33 V HN 0.586 nan 8.190 nan 0.000 0.483 34 V N 4.794 124.564 119.914 -0.240 0.000 2.407 34 V HA 0.424 4.545 4.120 0.002 0.000 0.291 34 V C -0.098 175.866 176.094 -0.216 0.000 1.018 34 V CA -0.801 61.255 62.300 -0.406 0.000 0.842 34 V CB 1.481 33.001 31.823 -0.505 0.000 0.996 34 V HN 0.845 nan 8.190 nan 0.000 0.426 35 K N 4.127 124.413 120.400 -0.190 0.000 2.339 35 K HA 0.681 5.002 4.320 0.002 0.000 0.264 35 K C -1.409 175.155 176.600 -0.060 0.000 0.986 35 K CA -0.442 55.769 56.287 -0.126 0.000 0.866 35 K CB 1.768 34.145 32.500 -0.205 0.000 1.103 35 K HN 0.502 nan 8.250 nan 0.000 0.441 36 V N 3.940 123.860 119.914 0.009 0.000 2.347 36 V HA 0.291 4.413 4.120 0.002 0.000 0.280 36 V C -0.356 175.796 176.094 0.097 0.000 1.021 36 V CA -0.592 61.733 62.300 0.043 0.000 0.847 36 V CB 1.544 33.392 31.823 0.041 0.000 0.990 36 V HN 0.791 nan 8.190 nan 0.000 0.444 37 T N 4.117 118.722 114.554 0.085 0.000 2.797 37 T HA 0.463 4.815 4.350 0.002 0.000 0.279 37 T C -0.335 174.408 174.700 0.072 0.000 0.991 37 T CA -0.653 61.517 62.100 0.117 0.000 0.979 37 T CB 1.473 70.405 68.868 0.106 0.000 0.943 37 T HN 0.865 nan 8.240 nan 0.000 0.444 38 D N 1.057 121.494 120.400 0.063 0.000 2.478 38 D HA 0.128 4.769 4.640 0.002 0.000 0.269 38 D C 0.804 177.124 176.300 0.032 0.000 1.232 38 D CA -0.807 53.214 54.000 0.036 0.000 1.059 38 D CB 0.593 41.405 40.800 0.019 0.000 1.104 38 D HN 0.433 nan 8.370 nan 0.000 0.566 39 E N -0.890 119.323 120.200 0.021 0.000 2.533 39 E HA -0.047 4.304 4.350 0.002 0.000 0.201 39 E C 0.068 176.677 176.600 0.015 0.000 1.097 39 E CA 0.266 56.677 56.400 0.017 0.000 0.887 39 E CB -0.252 29.455 29.700 0.011 0.000 0.855 39 E HN 0.328 nan 8.360 nan 0.000 0.540 40 N N -0.592 118.118 118.700 0.016 0.000 2.170 40 N HA 0.069 4.810 4.740 0.002 0.000 0.222 40 N C 0.973 176.495 175.510 0.019 0.000 1.218 40 N CA 0.651 53.708 53.050 0.011 0.000 0.889 40 N CB 1.739 40.226 38.487 -0.001 0.000 1.083 40 N HN 0.263 nan 8.380 nan 0.000 0.520 41 G N 0.372 109.196 108.800 0.040 0.000 2.225 41 G HA2 -0.293 3.668 3.960 0.002 0.000 0.254 41 G HA3 -0.293 3.668 3.960 0.002 0.000 0.254 41 G C 0.147 175.098 174.900 0.085 0.000 0.988 41 G CA 0.321 45.463 45.100 0.071 0.000 0.625 41 G HN 0.173 nan 8.290 nan 0.000 0.527 42 V N 1.654 121.577 119.914 0.015 0.000 2.715 42 V HA 0.560 4.681 4.120 0.002 0.000 0.299 42 V C 0.354 176.453 176.094 0.009 0.000 1.054 42 V CA 0.529 62.784 62.300 -0.075 0.000 1.077 42 V CB 0.372 32.146 31.823 -0.081 0.000 0.972 42 V HN 0.764 nan 8.190 nan 0.000 0.484 43 Y N 1.538 121.833 120.300 -0.009 0.000 2.638 43 Y HA 0.918 5.470 4.550 0.002 0.000 0.339 43 Y C -0.019 175.873 175.900 -0.014 0.000 1.084 43 Y CA -1.427 56.666 58.100 -0.010 0.000 1.068 43 Y CB 1.634 40.089 38.460 -0.008 0.000 1.294 43 Y HN 0.717 nan 8.280 nan 0.000 0.480 44 G N 1.458 110.422 108.800 0.273 0.000 2.524 44 G HA2 0.650 4.611 3.960 0.002 0.000 0.310 44 G HA3 0.650 4.611 3.960 0.002 0.000 0.310 44 G C -1.886 173.117 174.900 0.172 0.000 1.279 44 G CA -1.140 44.060 45.100 0.167 0.000 0.974 44 G HN 0.740 nan 8.290 nan 0.000 0.484 45 L N 0.755 122.055 121.223 0.129 0.000 2.334 45 L HA 0.899 5.241 4.340 0.002 0.000 0.273 45 L C 0.676 177.560 176.870 0.022 0.000 1.013 45 L CA -0.683 54.194 54.840 0.062 0.000 0.816 45 L CB 2.250 44.352 42.059 0.072 0.000 1.278 45 L HN 0.773 nan 8.230 nan 0.000 0.431 46 G N 0.951 109.740 108.800 -0.018 0.000 2.608 46 G HA2 0.603 4.564 3.960 0.002 0.000 0.291 46 G HA3 0.603 4.564 3.960 0.002 0.000 0.291 46 G C -2.060 172.810 174.900 -0.049 0.000 1.425 46 G CA -0.420 44.670 45.100 -0.016 0.000 0.787 46 G HN 0.644 nan 8.290 nan 0.000 0.484 47 E N -1.197 118.990 120.200 -0.023 0.000 2.383 47 E HA 0.717 5.069 4.350 0.002 0.000 0.275 47 E C -0.865 175.752 176.600 0.029 0.000 0.918 47 E CA -1.163 55.225 56.400 -0.019 0.000 0.764 47 E CB 2.255 31.945 29.700 -0.017 0.000 1.252 47 E HN 0.989 nan 8.360 nan 0.000 0.449 48 A N 1.931 124.787 122.820 0.061 0.000 2.355 48 A HA 0.506 4.827 4.320 0.002 0.000 0.324 48 A C -0.866 176.776 177.584 0.095 0.000 1.117 48 A CA -0.686 51.432 52.037 0.134 0.000 0.785 48 A CB 1.604 20.764 19.000 0.267 0.000 1.254 48 A HN 0.727 nan 8.150 nan 0.000 0.453 49 D N -0.066 120.335 120.400 0.001 0.000 2.433 49 D HA 0.577 5.219 4.640 0.002 0.000 0.255 49 D C 0.680 176.991 176.300 0.019 0.000 1.226 49 D CA 1.378 55.296 54.000 -0.136 0.000 1.015 49 D CB 1.034 41.536 40.800 -0.496 0.000 1.091 49 D HN 1.510 nan 8.370 nan 0.000 0.527 50 G N -0.417 108.399 108.800 0.027 0.000 2.662 50 G HA2 -0.089 3.872 3.960 0.002 0.000 0.686 50 G HA3 -0.089 3.872 3.960 0.002 0.000 0.686 50 G C -0.545 174.453 174.900 0.164 0.000 1.271 50 G CA -0.255 44.979 45.100 0.223 0.000 0.816 50 G HN 0.504 nan 8.290 nan 0.000 0.608 51 S N 2.255 118.043 115.700 0.147 0.000 2.629 51 S HA 0.252 4.724 4.470 0.002 0.000 0.302 51 S C -0.655 174.016 174.600 0.119 0.000 1.244 51 S CA 0.344 58.610 58.200 0.109 0.000 1.098 51 S CB 1.060 64.312 63.200 0.086 0.000 0.858 51 S HN 0.524 nan 8.310 nan 0.000 0.502 52 P HA -0.189 nan 4.420 nan 0.000 0.216 52 P C 1.284 178.649 177.300 0.109 0.000 1.153 52 P CA 1.168 64.339 63.100 0.119 0.000 0.858 52 P CB 0.044 31.805 31.700 0.101 0.000 0.789 53 D N -0.564 119.886 120.400 0.084 0.000 2.183 53 D HA -0.084 4.557 4.640 0.002 0.000 0.203 53 D C 1.798 178.138 176.300 0.068 0.000 0.969 53 D CA 1.300 55.340 54.000 0.068 0.000 0.842 53 D CB -0.967 39.864 40.800 0.051 0.000 0.957 53 D HN 0.116 nan 8.370 nan 0.000 0.484 54 A N 1.377 124.242 122.820 0.074 0.000 1.873 54 A HA -0.064 4.257 4.320 0.002 0.000 0.215 54 A C 2.393 180.033 177.584 0.092 0.000 1.186 54 A CA 0.854 52.933 52.037 0.070 0.000 0.616 54 A CB -0.506 18.531 19.000 0.061 0.000 0.823 54 A HN 0.147 nan 8.150 nan 0.000 0.442 55 I N -0.454 120.187 120.570 0.118 0.000 2.226 55 I HA -0.204 3.968 4.170 0.002 0.000 0.245 55 I C 2.461 178.632 176.117 0.090 0.000 1.100 55 I CA 1.288 62.677 61.300 0.149 0.000 1.374 55 I CB -1.238 36.904 38.000 0.237 0.000 1.057 55 I HN 0.365 nan 8.210 nan 0.000 0.413 56 L N 1.499 122.776 121.223 0.091 0.000 2.046 56 L HA -0.122 4.220 4.340 0.002 0.000 0.208 56 L C 2.586 179.437 176.870 -0.032 0.000 1.077 56 L CA 2.189 57.050 54.840 0.036 0.000 0.747 56 L CB -0.864 41.239 42.059 0.073 0.000 0.896 56 L HN 0.184 nan 8.230 nan 0.000 0.432 57 A N -1.504 121.321 122.820 0.009 0.000 1.902 57 A HA -0.292 4.029 4.320 0.002 0.000 0.217 57 A C 2.310 179.871 177.584 -0.038 0.000 1.181 57 A CA 1.807 53.839 52.037 -0.009 0.000 0.623 57 A CB -1.205 17.808 19.000 0.022 0.000 0.818 57 A HN 0.633 nan 8.150 nan 0.000 0.443 58 Y N 0.581 120.809 120.300 -0.120 0.000 2.224 58 Y HA -0.040 4.511 4.550 0.002 0.000 0.289 58 Y C 2.490 178.248 175.900 -0.238 0.000 1.146 58 Y CA 1.090 59.101 58.100 -0.148 0.000 1.182 58 Y CB -0.370 38.011 38.460 -0.132 0.000 0.983 58 Y HN 0.290 nan 8.280 nan 0.000 0.524 59 A N -0.303 122.289 122.820 -0.379 0.000 2.168 59 A HA -0.081 4.240 4.320 0.002 0.000 0.215 59 A C 1.431 178.776 177.584 -0.399 0.000 1.152 59 A CA 1.295 52.950 52.037 -0.638 0.000 0.716 59 A CB -0.396 17.855 19.000 -1.249 0.000 0.794 59 A HN 0.563 nan 8.150 nan 0.000 0.465 60 N N 0.127 118.661 118.700 -0.277 0.000 2.234 60 N HA 0.196 4.937 4.740 0.002 0.000 0.227 60 N C 0.272 175.679 175.510 -0.172 0.000 1.151 60 N CA -0.084 52.857 53.050 -0.181 0.000 0.865 60 N CB 0.343 38.765 38.487 -0.108 0.000 1.066 60 N HN 0.741 nan 8.380 nan 0.000 0.515 61 I N -1.580 118.845 120.570 -0.241 0.000 3.004 61 I HA 0.256 4.427 4.170 0.002 0.000 0.287 61 I C 0.442 176.455 176.117 -0.174 0.000 1.144 61 I CA -0.487 60.693 61.300 -0.200 0.000 1.353 61 I CB 0.866 38.713 38.000 -0.255 0.000 1.417 61 I HN -0.161 nan 8.210 nan 0.000 0.602 62 E N 2.090 122.209 120.200 -0.135 0.000 2.216 62 E HA 0.262 4.613 4.350 0.002 0.000 0.279 62 E C -0.839 175.679 176.600 -0.137 0.000 0.997 62 E CA -0.739 55.589 56.400 -0.119 0.000 0.817 62 E CB 1.308 30.955 29.700 -0.088 0.000 1.096 62 E HN 0.719 nan 8.360 nan 0.000 0.393 63 T N 3.961 118.435 114.554 -0.135 0.000 2.902 63 T HA 0.012 4.364 4.350 0.002 0.000 0.301 63 T C 0.605 175.215 174.700 -0.150 0.000 1.012 63 T CA 0.312 62.320 62.100 -0.153 0.000 1.151 63 T CB 0.730 69.520 68.868 -0.129 0.000 0.946 63 T HN 0.558 nan 8.240 nan 0.000 0.542 64 E N 1.223 121.298 120.200 -0.209 0.000 2.306 64 E HA 0.109 4.460 4.350 0.002 0.000 0.201 64 E C 0.147 176.670 176.600 -0.128 0.000 0.874 64 E CA 0.153 56.447 56.400 -0.175 0.000 0.972 64 E CB 0.531 30.115 29.700 -0.194 0.000 0.957 64 E HN 0.905 nan 8.360 nan 0.000 0.492 65 H N -2.175 116.793 119.070 -0.169 0.000 2.918 65 H HA 0.335 4.892 4.556 0.002 0.000 0.303 65 H C 0.287 175.452 175.328 -0.271 0.000 1.380 65 H CA -0.805 55.108 56.048 -0.225 0.000 1.134 65 H CB 0.889 30.495 29.762 -0.259 0.000 1.842 65 H HN -0.218 nan 8.280 nan 0.000 0.533 66 K N -0.429 119.855 120.400 -0.193 0.000 2.077 66 K HA -0.164 4.157 4.320 0.002 0.000 0.213 66 K C 0.239 176.608 176.600 -0.385 0.000 1.051 66 K CA 2.426 58.431 56.287 -0.470 0.000 0.929 66 K CB -0.105 31.798 32.500 -0.996 0.000 0.715 66 K HN 0.655 nan 8.250 nan 0.000 0.451 67 W N -0.010 121.461 121.300 0.285 0.000 3.278 67 W HA 0.172 4.833 4.660 0.002 0.000 0.308 67 W C 0.105 176.649 176.519 0.043 0.000 1.253 67 W CA -0.478 56.995 57.345 0.213 0.000 1.759 67 W CB -0.027 29.677 29.460 0.405 0.000 1.093 67 W HN 0.052 nan 8.180 nan 0.000 0.648 68 L N 1.754 122.817 121.223 -0.268 0.000 2.495 68 L HA 0.444 4.785 4.340 0.002 0.000 0.248 68 L C -0.406 176.286 176.870 -0.297 0.000 1.229 68 L CA 0.218 54.848 54.840 -0.350 0.000 0.942 68 L CB 0.394 41.981 42.059 -0.788 0.000 1.242 68 L HN -0.317 nan 8.230 nan 0.000 0.484 69 T N 1.411 115.868 114.554 -0.161 0.000 2.932 69 T HA 0.349 4.701 4.350 0.002 0.000 0.289 69 T C -0.249 174.350 174.700 -0.168 0.000 1.039 69 T CA -0.679 61.329 62.100 -0.153 0.000 1.024 69 T CB 1.658 70.463 68.868 -0.105 0.000 1.090 69 T HN 0.416 nan 8.240 nan 0.000 0.496 70 N N 1.518 120.114 118.700 -0.174 0.000 2.468 70 N HA -0.009 4.733 4.740 0.002 0.000 0.265 70 N C 1.108 176.523 175.510 -0.157 0.000 1.199 70 N CA -0.159 52.762 53.050 -0.215 0.000 0.928 70 N CB 0.601 38.984 38.487 -0.173 0.000 1.059 70 N HN 0.582 nan 8.380 nan 0.000 0.467 71 I N 4.364 124.822 120.570 -0.187 0.000 2.248 71 I HA -0.301 3.870 4.170 0.002 0.000 0.248 71 I C 2.326 178.442 176.117 -0.002 0.000 1.107 71 I CA 2.037 63.300 61.300 -0.060 0.000 1.373 71 I CB -0.513 37.492 38.000 0.008 0.000 1.055 71 I HN 0.802 nan 8.210 nan 0.000 0.418 72 T N -2.896 111.654 114.554 -0.006 0.000 2.995 72 T HA -0.136 4.215 4.350 0.002 0.000 0.269 72 T C 1.831 176.543 174.700 0.020 0.000 1.091 72 T CA 1.122 63.252 62.100 0.049 0.000 1.128 72 T CB -0.553 68.360 68.868 0.075 0.000 0.891 72 T HN 0.569 nan 8.240 nan 0.000 0.492 73 E N 1.003 121.194 120.200 -0.016 0.000 2.085 73 E HA -0.171 4.180 4.350 0.002 0.000 0.194 73 E C 1.652 178.251 176.600 -0.002 0.000 0.994 73 E CA 0.928 57.317 56.400 -0.018 0.000 0.801 73 E CB 0.041 29.715 29.700 -0.044 0.000 0.743 73 E HN 0.261 nan 8.360 nan 0.000 0.453 74 K N -0.528 119.875 120.400 0.005 0.000 2.525 74 K HA 0.032 4.354 4.320 0.002 0.000 0.192 74 K C 1.204 177.825 176.600 0.035 0.000 1.029 74 K CA 0.642 56.942 56.287 0.021 0.000 1.029 74 K CB 0.615 33.133 32.500 0.030 0.000 0.814 74 K HN 0.156 nan 8.250 nan 0.000 0.503 75 A N 0.728 123.570 122.820 0.037 0.000 1.963 75 A HA 0.131 4.453 4.320 0.002 0.000 0.207 75 A C 0.818 178.424 177.584 0.036 0.000 1.243 75 A CA -0.181 51.883 52.037 0.045 0.000 0.728 75 A CB 0.141 19.176 19.000 0.058 0.000 0.895 75 A HN 0.070 nan 8.150 nan 0.000 0.467 76 I N 1.011 121.600 120.570 0.032 0.000 2.906 76 I HA 0.142 4.313 4.170 0.002 0.000 0.302 76 I C 1.638 177.766 176.117 0.019 0.000 1.220 76 I CA 1.932 63.247 61.300 0.025 0.000 1.441 76 I CB -1.068 36.944 38.000 0.019 0.000 1.336 76 I HN 0.663 nan 8.210 nan 0.000 0.565 77 G N 5.795 114.606 108.800 0.018 0.000 2.176 77 G HA2 -0.225 3.736 3.960 0.002 0.000 0.253 77 G HA3 -0.225 3.736 3.960 0.002 0.000 0.253 77 G C 0.504 175.413 174.900 0.015 0.000 0.979 77 G CA -0.331 44.777 45.100 0.014 0.000 0.641 77 G HN 0.503 nan 8.290 nan 0.000 0.530 78 R N -0.082 120.430 120.500 0.019 0.000 2.500 78 R HA 0.592 4.934 4.340 0.002 0.000 0.277 78 R C 0.721 177.029 176.300 0.014 0.000 1.026 78 R CA -0.933 55.179 56.100 0.020 0.000 1.058 78 R CB 0.519 30.836 30.300 0.028 0.000 1.078 78 R HN 0.274 nan 8.270 nan 0.000 0.509 79 L N 4.819 126.048 121.223 0.010 0.000 2.361 79 L HA 0.149 4.490 4.340 0.002 0.000 0.278 79 L C -0.968 175.898 176.870 -0.007 0.000 1.113 79 L CA -1.372 53.468 54.840 0.001 0.000 0.849 79 L CB 0.771 42.830 42.059 -0.001 0.000 1.155 79 L HN 0.284 nan 8.230 nan 0.000 0.452 80 P HA -0.183 nan 4.420 nan 0.000 0.231 80 P C 1.385 178.645 177.300 -0.067 0.000 1.158 80 P CA 1.106 64.186 63.100 -0.034 0.000 0.763 80 P CB 0.328 32.009 31.700 -0.031 0.000 0.805 81 I N 0.218 120.757 120.570 -0.052 0.000 2.546 81 I HA -0.064 4.107 4.170 0.002 0.000 0.255 81 I C 0.847 176.930 176.117 -0.057 0.000 1.163 81 I CA 0.815 62.077 61.300 -0.063 0.000 1.457 81 I CB -0.094 37.883 38.000 -0.039 0.000 1.092 81 I HN -0.140 nan 8.210 nan 0.000 0.434 82 E N 1.536 121.718 120.200 -0.030 0.000 2.594 82 E HA 0.061 4.412 4.350 0.002 0.000 0.300 82 E C 1.444 178.045 176.600 0.002 0.000 1.568 82 E CA -0.186 56.211 56.400 -0.006 0.000 1.811 82 E CB 0.038 29.748 29.700 0.016 0.000 1.458 82 E HN 0.581 nan 8.360 nan 0.000 0.470 83 I N 0.930 121.470 120.570 -0.051 0.000 2.208 83 I HA -0.345 3.826 4.170 0.002 0.000 0.245 83 I C 2.454 178.628 176.117 0.095 0.000 1.097 83 I CA 1.018 62.291 61.300 -0.044 0.000 1.363 83 I CB -0.376 37.458 38.000 -0.278 0.000 1.051 83 I HN 0.398 nan 8.210 nan 0.000 0.413 84 N N 1.355 120.101 118.700 0.077 0.000 2.142 84 N HA -0.151 4.590 4.740 0.002 0.000 0.186 84 N C 1.940 177.548 175.510 0.162 0.000 1.023 84 N CA 1.531 54.644 53.050 0.106 0.000 0.852 84 N CB 0.126 38.639 38.487 0.042 0.000 0.998 84 N HN 0.350 nan 8.380 nan 0.000 0.424 85 A N 1.254 124.147 122.820 0.122 0.000 1.898 85 A HA -0.029 4.292 4.320 0.002 0.000 0.216 85 A C 2.264 179.948 177.584 0.168 0.000 1.181 85 A CA 0.741 52.857 52.037 0.130 0.000 0.620 85 A CB -0.503 18.548 19.000 0.085 0.000 0.819 85 A HN 0.328 nan 8.150 nan 0.000 0.442 86 I N -2.759 117.905 120.570 0.158 0.000 2.315 86 I HA -0.242 3.929 4.170 0.002 0.000 0.248 86 I C 2.369 178.621 176.117 0.224 0.000 1.117 86 I CA 1.208 62.599 61.300 0.153 0.000 1.404 86 I CB -0.287 37.777 38.000 0.107 0.000 1.071 86 I HN 0.666 nan 8.210 nan 0.000 0.419 87 W N 2.447 123.805 121.300 0.096 0.000 2.335 87 W HA -0.255 4.406 4.660 0.002 0.000 0.311 87 W C 2.190 178.809 176.519 0.167 0.000 1.213 87 W CA 1.761 59.186 57.345 0.133 0.000 1.274 87 W CB -0.023 29.504 29.460 0.112 0.000 1.148 87 W HN 0.100 nan 8.180 nan 0.000 0.498 88 D N 0.323 121.085 120.400 0.602 0.000 2.117 88 D HA -0.087 4.555 4.640 0.002 0.000 0.197 88 D C 1.417 177.920 176.300 0.339 0.000 0.987 88 D CA 1.524 55.823 54.000 0.499 0.000 0.829 88 D CB -1.103 39.898 40.800 0.335 0.000 0.961 88 D HN 0.111 nan 8.370 nan 0.000 0.460 92 D N 1.154 121.739 120.400 0.310 0.000 2.123 92 D HA -0.137 4.504 4.640 0.002 0.000 0.196 92 D C 1.925 178.350 176.300 0.210 0.000 0.992 92 D CA 1.938 56.106 54.000 0.280 0.000 0.833 92 D CB -0.043 40.931 40.800 0.290 0.000 0.954 92 D HN 0.452 nan 8.370 nan 0.000 0.455 93 A N -0.937 121.957 122.820 0.122 0.000 2.208 93 A HA 0.084 4.405 4.320 0.002 0.000 0.209 93 A C 1.741 179.364 177.584 0.064 0.000 1.161 93 A CA 1.457 53.536 52.037 0.071 0.000 0.782 93 A CB -0.319 18.692 19.000 0.017 0.000 0.816 93 A HN 0.381 nan 8.150 nan 0.000 0.477 94 T N -4.224 110.357 114.554 0.045 0.000 3.200 94 T HA 0.194 4.546 4.350 0.002 0.000 0.284 94 T C 1.120 175.835 174.700 0.025 0.000 1.009 94 T CA 0.023 62.148 62.100 0.041 0.000 0.907 94 T CB -0.008 68.873 68.868 0.022 0.000 1.120 94 T HN 0.433 nan 8.240 nan 0.000 0.534 95 Q N 0.090 119.911 119.800 0.035 0.000 2.152 95 Q HA -0.123 4.219 4.340 0.002 0.000 0.206 95 Q C 1.624 177.657 176.000 0.055 0.000 0.985 95 Q CA 1.527 57.297 55.803 -0.055 0.000 0.863 95 Q CB -0.201 28.538 28.738 0.002 0.000 0.904 95 Q HN 0.704 nan 8.270 nan 0.000 0.422 96 W N 1.673 123.023 121.300 0.084 0.000 2.350 96 W HA -0.216 4.445 4.660 0.002 0.000 0.289 96 W C 1.199 177.739 176.519 0.036 0.000 1.215 96 W CA 2.059 59.463 57.345 0.098 0.000 1.236 96 W CB 0.288 29.892 29.460 0.240 0.000 1.130 96 W HN 0.370 nan 8.180 nan 0.000 0.541 97 Q N -1.526 118.342 119.800 0.114 0.000 2.036 97 Q HA 0.297 4.639 4.340 0.002 0.000 0.208 97 Q C 0.328 176.325 176.000 -0.004 0.000 0.770 97 Q CA 0.176 56.000 55.803 0.035 0.000 0.992 97 Q CB 0.209 29.048 28.738 0.169 0.000 1.209 97 Q HN -0.022 nan 8.270 nan 0.000 0.445 101 G N 0.544 109.261 108.800 -0.138 0.000 2.601 101 G HA2 -0.337 3.624 3.960 0.002 0.000 0.261 101 G HA3 -0.337 3.624 3.960 0.002 0.000 0.261 101 G C 0.708 175.093 174.900 -0.858 0.000 1.289 101 G CA 0.440 45.332 45.100 -0.347 0.000 0.920 101 G HN 0.589 nan 8.290 nan 0.000 0.571 102 L N 1.456 122.096 121.223 -0.972 0.000 2.034 102 L HA 0.098 4.439 4.340 0.002 0.000 0.217 102 L C 2.490 178.766 176.870 -0.990 0.000 1.077 102 L CA 3.412 57.520 54.840 -1.220 0.000 0.769 102 L CB -1.001 40.701 42.059 -0.595 0.000 0.890 102 L HN 1.571 nan 8.230 nan 0.000 0.435 106 A N 1.244 124.261 122.820 0.327 0.000 1.877 106 A HA -0.108 4.214 4.320 0.002 0.000 0.216 106 A C 2.144 179.962 177.584 0.390 0.000 1.186 106 A CA 2.008 54.315 52.037 0.451 0.000 0.620 106 A CB -0.970 18.261 19.000 0.385 0.000 0.822 106 A HN 0.403 nan 8.150 nan 0.000 0.443 107 L N -0.311 121.054 121.223 0.237 0.000 2.079 107 L HA -0.175 4.167 4.340 0.002 0.000 0.210 107 L C 2.558 179.516 176.870 0.147 0.000 1.081 107 L CA 1.922 56.838 54.840 0.126 0.000 0.752 107 L CB -0.217 41.817 42.059 -0.042 0.000 0.896 107 L HN 0.355 nan 8.230 nan 0.000 0.433 108 S N -0.064 115.763 115.700 0.211 0.000 2.370 108 S HA -0.146 4.325 4.470 0.002 0.000 0.226 108 S C 1.844 176.567 174.600 0.205 0.000 1.033 108 S CA 1.190 59.536 58.200 0.242 0.000 1.011 108 S CB -0.813 62.543 63.200 0.261 0.000 0.852 108 S HN 0.730 nan 8.310 nan 0.000 0.457 109 G N 1.463 110.369 108.800 0.177 0.000 2.422 109 G HA2 -0.135 3.827 3.960 0.002 0.000 0.218 109 G HA3 -0.135 3.827 3.960 0.002 0.000 0.218 109 G C 1.337 176.258 174.900 0.035 0.000 1.146 109 G CA 0.638 45.784 45.100 0.075 0.000 0.769 109 G HN 0.487 nan 8.290 nan 0.000 0.547 110 I N 0.607 121.224 120.570 0.077 0.000 2.252 110 I HA -0.021 4.151 4.170 0.002 0.000 0.245 110 I C 1.611 177.802 176.117 0.123 0.000 1.102 110 I CA 0.368 61.711 61.300 0.073 0.000 1.385 110 I CB -0.282 37.799 38.000 0.134 0.000 1.064 110 I HN 0.166 nan 8.210 nan 0.000 0.414 114 L N -0.629 120.636 121.223 0.069 0.000 2.141 114 L HA -0.126 4.216 4.340 0.002 0.000 0.209 114 L C 2.357 179.161 176.870 -0.110 0.000 1.094 114 L CA 1.559 56.380 54.840 -0.032 0.000 0.763 114 L CB -0.485 41.525 42.059 -0.082 0.000 0.908 114 L HN 0.588 nan 8.230 nan 0.000 0.437 115 Y N -0.208 120.106 120.300 0.022 0.000 2.263 115 Y HA -0.254 4.298 4.550 0.002 0.000 0.292 115 Y C 2.421 178.286 175.900 -0.059 0.000 1.130 115 Y CA 1.589 59.680 58.100 -0.014 0.000 1.179 115 Y CB -0.225 38.227 38.460 -0.013 0.000 0.998 115 Y HN 0.209 nan 8.280 nan 0.000 0.532 116 D N -0.143 120.309 120.400 0.087 0.000 2.097 116 D HA -0.157 4.485 4.640 0.002 0.000 0.197 116 D C 2.086 178.379 176.300 -0.011 0.000 0.984 116 D CA 0.857 54.865 54.000 0.013 0.000 0.826 116 D CB -0.258 40.559 40.800 0.028 0.000 0.973 116 D HN 0.198 nan 8.370 nan 0.000 0.460 117 L N 0.673 121.896 121.223 0.000 0.000 1.994 117 L HA 0.048 4.389 4.340 0.002 0.000 0.208 117 L C 2.204 179.048 176.870 -0.042 0.000 1.071 117 L CA 2.314 57.144 54.840 -0.017 0.000 0.745 117 L CB -1.166 40.896 42.059 0.006 0.000 0.892 117 L HN 0.055 nan 8.230 nan 0.000 0.431 118 A N -0.493 122.293 122.820 -0.057 0.000 1.978 118 A HA -0.093 4.228 4.320 0.002 0.000 0.220 118 A C 2.308 179.856 177.584 -0.060 0.000 1.170 118 A CA 1.580 53.575 52.037 -0.070 0.000 0.636 118 A CB -1.593 17.337 19.000 -0.118 0.000 0.810 118 A HN 0.572 nan 8.150 nan 0.000 0.448 119 G N -0.560 108.208 108.800 -0.053 0.000 2.422 119 G HA2 -0.180 3.782 3.960 0.002 0.000 0.218 119 G HA3 -0.180 3.782 3.960 0.002 0.000 0.218 119 G C 1.676 176.538 174.900 -0.064 0.000 1.140 119 G CA 0.994 46.058 45.100 -0.059 0.000 0.775 119 G HN 0.575 nan 8.290 nan 0.000 0.545 120 K N 0.018 120.379 120.400 -0.065 0.000 2.062 120 K HA -0.020 4.301 4.320 0.002 0.000 0.205 120 K C 2.737 179.298 176.600 -0.065 0.000 1.051 120 K CA 1.001 57.243 56.287 -0.074 0.000 0.941 120 K CB -0.130 32.310 32.500 -0.100 0.000 0.719 120 K HN 0.347 nan 8.250 nan 0.000 0.440 121 Q N 0.598 120.364 119.800 -0.057 0.000 2.050 121 Q HA -0.101 4.240 4.340 0.002 0.000 0.202 121 Q C 2.031 178.005 176.000 -0.044 0.000 0.980 121 Q CA 1.183 56.958 55.803 -0.047 0.000 0.840 121 Q CB -0.059 28.655 28.738 -0.040 0.000 0.898 121 Q HN 0.295 nan 8.270 nan 0.000 0.424 122 L N -0.690 120.505 121.223 -0.046 0.000 2.492 122 L HA 0.118 4.459 4.340 0.002 0.000 0.223 122 L C 0.958 177.799 176.870 -0.048 0.000 1.132 122 L CA 0.353 55.166 54.840 -0.044 0.000 0.850 122 L CB -0.140 41.891 42.059 -0.046 0.000 0.966 122 L HN 0.420 nan 8.230 nan 0.000 0.454 123 G N 1.399 110.168 108.800 -0.053 0.000 2.256 123 G HA2 -0.191 3.770 3.960 0.002 0.000 0.272 123 G HA3 -0.191 3.770 3.960 0.002 0.000 0.272 123 G C -0.095 174.768 174.900 -0.062 0.000 1.076 123 G CA 0.299 45.367 45.100 -0.053 0.000 0.882 123 G HN 0.317 nan 8.290 nan 0.000 0.497 124 V N -3.560 116.308 119.914 -0.076 0.000 3.049 124 V HA 0.965 5.087 4.120 0.002 0.000 0.309 124 V C -2.390 173.631 176.094 -0.122 0.000 1.148 124 V CA -2.400 59.836 62.300 -0.107 0.000 0.990 124 V CB 2.619 34.368 31.823 -0.124 0.000 1.039 124 V HN 0.160 nan 8.190 nan 0.000 0.430 125 P HA 0.214 nan 4.420 nan 0.000 0.271 125 P C 0.814 178.013 177.300 -0.170 0.000 1.218 125 P CA 0.591 63.633 63.100 -0.096 0.000 0.780 125 P CB 1.531 33.194 31.700 -0.061 0.000 0.901 126 A N 3.799 126.489 122.820 -0.217 0.000 1.927 126 A HA -0.265 4.057 4.320 0.002 0.000 0.220 126 A C 2.101 179.694 177.584 0.014 0.000 1.185 126 A CA 2.322 54.233 52.037 -0.210 0.000 0.639 126 A CB -2.191 16.476 19.000 -0.556 0.000 0.820 126 A HN 0.746 nan 8.150 nan 0.000 0.451 127 Y N -0.030 120.444 120.300 0.291 0.000 2.384 127 Y HA -0.173 4.378 4.550 0.002 0.000 0.289 127 Y C 1.950 177.908 175.900 0.096 0.000 1.152 127 Y CA 1.590 59.813 58.100 0.205 0.000 1.258 127 Y CB -0.803 37.775 38.460 0.196 0.000 0.979 127 Y HN 0.441 nan 8.280 nan 0.000 0.549 128 Q N 0.449 119.972 119.800 -0.461 0.000 2.369 128 Q HA 0.046 4.388 4.340 0.002 0.000 0.206 128 Q C 1.770 177.731 176.000 -0.065 0.000 0.963 128 Q CA 0.976 56.603 55.803 -0.294 0.000 0.894 128 Q CB -0.021 28.474 28.738 -0.405 0.000 0.965 128 Q HN 0.590 nan 8.270 nan 0.000 0.475 129 L N 0.069 121.291 121.223 -0.002 0.000 2.591 129 L HA 0.040 4.381 4.340 0.002 0.000 0.228 129 L C 1.307 178.277 176.870 0.168 0.000 1.133 129 L CA 0.291 55.183 54.840 0.086 0.000 0.880 129 L CB 0.212 42.352 42.059 0.136 0.000 1.033 129 L HN 0.174 nan 8.230 nan 0.000 0.450 130 L N -1.005 120.303 121.223 0.142 0.000 2.959 130 L HA 0.369 4.710 4.340 0.002 0.000 0.259 130 L C 1.214 178.140 176.870 0.095 0.000 1.185 130 L CA 0.346 55.264 54.840 0.130 0.000 0.998 130 L CB 0.650 42.764 42.059 0.091 0.000 1.337 130 L HN 0.305 nan 8.230 nan 0.000 0.555 131 G N -1.098 107.756 108.800 0.090 0.000 2.336 131 G HA2 0.013 3.975 3.960 0.002 0.000 0.194 131 G HA3 0.013 3.975 3.960 0.002 0.000 0.194 131 G C 0.617 175.577 174.900 0.100 0.000 0.999 131 G CA -0.332 44.813 45.100 0.075 0.000 0.669 131 G HN 0.748 nan 8.290 nan 0.000 0.482 132 G N -1.777 107.128 108.800 0.175 0.000 2.627 132 G HA2 0.447 4.408 3.960 0.002 0.000 0.214 132 G HA3 0.447 4.408 3.960 0.002 0.000 0.214 132 G C -0.192 174.869 174.900 0.269 0.000 1.331 132 G CA 0.855 46.114 45.100 0.265 0.000 0.891 132 G HN 2.094 nan 8.290 nan 0.000 0.539 133 T N -1.090 113.591 114.554 0.210 0.000 2.889 133 T HA 0.630 4.982 4.350 0.002 0.000 0.315 133 T C -0.010 174.735 174.700 0.075 0.000 1.291 133 T CA 0.082 62.242 62.100 0.100 0.000 1.028 133 T CB 1.520 70.404 68.868 0.025 0.000 1.235 133 T HN 0.623 nan 8.240 nan 0.000 0.491 134 N N 1.377 120.110 118.700 0.055 0.000 2.171 134 N HA 0.208 4.949 4.740 0.002 0.000 0.212 134 N C -0.524 175.013 175.510 0.045 0.000 1.184 134 N CA -0.005 53.071 53.050 0.042 0.000 0.888 134 N CB 0.756 39.258 38.487 0.025 0.000 1.038 134 N HN 0.496 nan 8.380 nan 0.000 0.517 135 K N 1.232 121.673 120.400 0.069 0.000 2.172 135 K HA 0.087 4.408 4.320 0.002 0.000 0.276 135 K C 0.872 177.580 176.600 0.180 0.000 1.013 135 K CA -0.392 55.935 56.287 0.067 0.000 0.913 135 K CB 1.612 34.082 32.500 -0.051 0.000 1.055 135 K HN 0.022 nan 8.250 nan 0.000 0.461 136 D N 2.767 123.243 120.400 0.127 0.000 2.271 136 D HA -0.039 4.602 4.640 0.002 0.000 0.206 136 D C -0.215 176.218 176.300 0.222 0.000 0.967 136 D CA 1.023 55.109 54.000 0.144 0.000 0.867 136 D CB 0.624 41.469 40.800 0.074 0.000 0.960 136 D HN 0.241 nan 8.370 nan 0.000 0.509 137 K N 0.269 120.736 120.400 0.112 0.000 2.508 137 K HA 0.415 4.736 4.320 0.002 0.000 0.260 137 K C -0.761 175.589 176.600 -0.417 0.000 0.949 137 K CA -0.904 55.362 56.287 -0.035 0.000 0.834 137 K CB 3.180 35.622 32.500 -0.096 0.000 1.365 137 K HN -0.001 nan 8.250 nan 0.000 0.437 138 V N -1.066 118.463 119.914 -0.640 0.000 2.864 138 V HA 0.643 4.764 4.120 0.002 0.000 0.314 138 V C -1.207 174.587 176.094 -0.500 0.000 1.073 138 V CA -0.758 61.189 62.300 -0.588 0.000 0.956 138 V CB 1.643 32.998 31.823 -0.779 0.000 1.023 138 V HN 0.784 nan 8.190 nan 0.000 0.435 139 H N 3.515 122.662 119.070 0.128 0.000 2.727 139 H HA 0.672 5.229 4.556 0.002 0.000 0.330 139 H C -2.759 172.708 175.328 0.232 0.000 0.986 139 H CA -1.534 54.588 56.048 0.124 0.000 1.251 139 H CB 2.127 31.940 29.762 0.086 0.000 1.493 139 H HN 0.656 nan 8.280 nan 0.000 0.515 140 P HA 0.104 nan 4.420 nan 0.000 0.279 140 P C -1.052 176.094 177.300 -0.257 0.000 1.276 140 P CA -0.656 62.079 63.100 -0.608 0.000 0.801 140 P CB 1.418 32.488 31.700 -1.049 0.000 1.127 141 Y N -0.888 119.202 120.300 -0.351 0.000 2.409 141 Y HA 0.672 5.223 4.550 0.002 0.000 0.339 141 Y C -1.108 174.639 175.900 -0.256 0.000 1.033 141 Y CA -1.507 56.360 58.100 -0.388 0.000 1.094 141 Y CB 0.809 39.000 38.460 -0.448 0.000 1.210 141 Y HN 0.092 nan 8.280 nan 0.000 0.456 142 L N 4.277 125.439 121.223 -0.101 0.000 2.296 142 L HA 0.431 4.773 4.340 0.002 0.000 0.286 142 L C -0.241 176.673 176.870 0.073 0.000 1.023 142 L CA -0.844 53.935 54.840 -0.102 0.000 0.812 142 L CB 1.873 43.767 42.059 -0.275 0.000 1.223 142 L HN 0.773 nan 8.230 nan 0.000 0.421 143 T N 4.983 119.629 114.554 0.154 0.000 2.737 143 T HA 0.447 4.798 4.350 0.002 0.000 0.296 143 T C 0.057 174.938 174.700 0.301 0.000 0.922 143 T CA -0.205 62.061 62.100 0.277 0.000 1.079 143 T CB 0.146 69.215 68.868 0.336 0.000 0.892 143 T HN 0.264 nan 8.240 nan 0.000 0.514 144 L N 3.787 125.183 121.223 0.288 0.000 2.325 144 L HA 0.639 4.981 4.340 0.002 0.000 0.278 144 L C -0.891 176.241 176.870 0.437 0.000 1.023 144 L CA -1.127 53.917 54.840 0.341 0.000 0.811 144 L CB 1.252 43.507 42.059 0.327 0.000 1.249 144 L HN 0.621 nan 8.230 nan 0.000 0.431 145 Y N 4.085 124.416 120.300 0.053 0.000 2.287 145 Y HA 0.334 4.886 4.550 0.003 0.000 0.321 145 Y C -2.486 173.269 175.900 -0.242 0.000 1.173 145 Y CA -1.454 56.549 58.100 -0.163 0.000 1.124 145 Y CB 1.694 40.118 38.460 -0.060 0.000 1.201 145 Y HN 0.366 nan 8.280 nan 0.000 0.421 146 P HA 0.330 nan 4.420 nan 0.000 0.274 146 P C -0.808 176.292 177.300 -0.334 0.000 1.231 146 P CA -0.374 62.441 63.100 -0.475 0.000 0.790 146 P CB 1.387 32.754 31.700 -0.554 0.000 0.951 147 A N 3.925 126.670 122.820 -0.125 0.000 2.915 147 A HA 0.413 4.735 4.320 0.002 0.000 0.292 147 A C 0.805 178.355 177.584 -0.056 0.000 1.632 147 A CA -0.530 51.491 52.037 -0.028 0.000 1.337 147 A CB -1.499 17.511 19.000 0.016 0.000 1.111 147 A HN 0.549 nan 8.150 nan 0.000 0.569 148 I N -0.920 119.599 120.570 -0.086 0.000 2.797 148 I HA 0.730 4.901 4.170 0.002 0.000 0.307 148 I C -2.206 173.915 176.117 0.007 0.000 1.033 148 I CA -2.644 58.623 61.300 -0.055 0.000 1.071 148 I CB 0.368 38.306 38.000 -0.104 0.000 1.255 148 I HN 0.204 nan 8.210 nan 0.000 0.445 152 A N 0.064 122.906 122.820 0.036 0.000 2.267 152 A HA 0.811 5.132 4.320 0.002 0.000 0.271 152 A C 1.292 179.052 177.584 0.293 0.000 1.131 152 A CA 0.622 52.737 52.037 0.129 0.000 0.818 152 A CB -0.027 19.049 19.000 0.126 0.000 1.118 152 A HN 1.877 nan 8.150 nan 0.000 0.501 153 S N -1.090 114.781 115.700 0.285 0.000 2.645 153 S HA 0.403 4.875 4.470 0.002 0.000 0.266 153 S C 1.101 175.878 174.600 0.294 0.000 1.258 153 S CA -0.308 58.096 58.200 0.340 0.000 0.990 153 S CB 0.243 63.542 63.200 0.164 0.000 0.967 153 S HN 0.529 nan 8.310 nan 0.000 0.556 154 L N 0.372 121.576 121.223 -0.032 0.000 1.971 154 L HA -0.179 4.163 4.340 0.002 0.000 0.215 154 L C 2.614 179.498 176.870 0.023 0.000 1.072 154 L CA 2.256 56.914 54.840 -0.303 0.000 0.758 154 L CB -0.902 40.956 42.059 -0.335 0.000 0.889 154 L HN 0.841 nan 8.230 nan 0.000 0.433 155 D N -0.423 120.011 120.400 0.056 0.000 2.126 155 D HA -0.196 4.445 4.640 0.002 0.000 0.190 155 D C 2.081 178.436 176.300 0.093 0.000 1.001 155 D CA 1.563 55.610 54.000 0.078 0.000 0.841 155 D CB 0.049 40.886 40.800 0.061 0.000 0.949 155 D HN 0.037 nan 8.370 nan 0.000 0.446 156 V N 0.530 120.507 119.914 0.105 0.000 2.332 156 V HA -0.247 3.875 4.120 0.002 0.000 0.248 156 V C 2.482 178.650 176.094 0.123 0.000 1.055 156 V CA 1.888 64.248 62.300 0.100 0.000 1.038 156 V CB -0.941 30.942 31.823 0.100 0.000 0.651 156 V HN 0.365 nan 8.190 nan 0.000 0.450 157 A N -0.161 122.785 122.820 0.211 0.000 1.898 157 A HA -0.135 4.187 4.320 0.002 0.000 0.216 157 A C 2.178 179.966 177.584 0.340 0.000 1.181 157 A CA 1.767 53.985 52.037 0.302 0.000 0.620 157 A CB -0.525 18.799 19.000 0.541 0.000 0.819 157 A HN 0.501 nan 8.150 nan 0.000 0.442 158 I N -0.034 120.709 120.570 0.288 0.000 2.361 158 I HA -0.253 3.918 4.170 0.002 0.000 0.251 158 I C 3.070 179.253 176.117 0.109 0.000 1.133 158 I CA 1.577 62.978 61.300 0.168 0.000 1.413 158 I CB -0.371 37.660 38.000 0.052 0.000 1.073 158 I HN 0.455 nan 8.210 nan 0.000 0.424 159 K N 1.042 121.494 120.400 0.086 0.000 2.097 159 K HA -0.032 4.290 4.320 0.002 0.000 0.205 159 K C 2.180 178.797 176.600 0.027 0.000 1.050 159 K CA 1.395 57.710 56.287 0.047 0.000 0.938 159 K CB -1.721 30.802 32.500 0.038 0.000 0.718 159 K HN 0.514 nan 8.250 nan 0.000 0.442 160 G N -1.064 107.740 108.800 0.007 0.000 2.408 160 G HA2 -0.125 3.837 3.960 0.002 0.000 0.217 160 G HA3 -0.125 3.837 3.960 0.002 0.000 0.217 160 G C 1.665 176.495 174.900 -0.117 0.000 1.150 160 G CA 0.876 45.924 45.100 -0.086 0.000 0.776 160 G HN 0.537 nan 8.290 nan 0.000 0.542 161 Y N 1.359 121.638 120.300 -0.035 0.000 2.373 161 Y HA 0.179 4.731 4.550 0.003 0.000 0.293 161 Y C 2.998 178.872 175.900 -0.044 0.000 1.129 161 Y CA 0.200 58.271 58.100 -0.048 0.000 1.226 161 Y CB -0.268 38.148 38.460 -0.073 0.000 1.000 161 Y HN 0.262 nan 8.280 nan 0.000 0.549 162 A N 1.319 124.202 122.820 0.105 0.000 1.859 162 A HA -0.236 4.086 4.320 0.002 0.000 0.218 162 A C 0.170 177.780 177.584 0.043 0.000 1.209 162 A CA 2.234 54.300 52.037 0.049 0.000 0.639 162 A CB -2.018 16.997 19.000 0.024 0.000 0.835 162 A HN 0.313 nan 8.150 nan 0.000 0.450 163 P HA -0.143 nan 4.420 nan 0.000 0.216 163 P C 1.661 178.996 177.300 0.058 0.000 1.153 163 P CA 1.190 64.308 63.100 0.031 0.000 0.848 163 P CB -0.259 31.448 31.700 0.011 0.000 0.787 164 L N -1.007 120.260 121.223 0.073 0.000 2.042 164 L HA -0.165 4.177 4.340 0.002 0.000 0.210 164 L C 2.938 179.899 176.870 0.152 0.000 1.076 164 L CA 1.348 56.271 54.840 0.137 0.000 0.749 164 L CB -1.060 41.083 42.059 0.139 0.000 0.893 164 L HN -0.097 nan 8.230 nan 0.000 0.432 165 L N -0.718 120.571 121.223 0.109 0.000 2.017 165 L HA -0.198 4.143 4.340 0.002 0.000 0.208 165 L C 2.805 179.696 176.870 0.036 0.000 1.073 165 L CA 1.166 56.031 54.840 0.043 0.000 0.745 165 L CB -0.649 41.411 42.059 0.001 0.000 0.894 165 L HN 0.287 nan 8.230 nan 0.000 0.432 166 E N 0.417 120.644 120.200 0.046 0.000 2.077 166 E HA -0.271 4.080 4.350 0.002 0.000 0.193 166 E C 2.079 178.735 176.600 0.093 0.000 0.989 166 E CA 1.234 57.662 56.400 0.047 0.000 0.800 166 E CB -0.213 29.509 29.700 0.037 0.000 0.746 166 E HN 0.410 nan 8.360 nan 0.000 0.452 167 K N 0.757 121.237 120.400 0.133 0.000 2.147 167 K HA -0.100 4.221 4.320 0.002 0.000 0.205 167 K C 2.077 178.878 176.600 0.335 0.000 1.049 167 K CA 1.154 57.569 56.287 0.213 0.000 0.936 167 K CB -0.044 32.536 32.500 0.134 0.000 0.722 167 K HN 0.067 nan 8.250 nan 0.000 0.446 168 A N 1.574 124.530 122.820 0.225 0.000 1.898 168 A HA -0.155 4.166 4.320 0.002 0.000 0.216 168 A C 1.844 179.441 177.584 0.021 0.000 1.181 168 A CA 1.544 53.570 52.037 -0.018 0.000 0.620 168 A CB -0.315 18.567 19.000 -0.196 0.000 0.819 168 A HN 0.291 nan 8.150 nan 0.000 0.442 169 K N -0.236 120.183 120.400 0.031 0.000 2.097 169 K HA -0.039 4.282 4.320 0.002 0.000 0.205 169 K C 2.242 178.877 176.600 0.058 0.000 1.050 169 K CA 1.049 57.345 56.287 0.016 0.000 0.938 169 K CB -0.311 32.190 32.500 0.001 0.000 0.718 169 K HN 0.438 nan 8.250 nan 0.000 0.442 170 A N 1.119 124.013 122.820 0.123 0.000 1.930 170 A HA -0.149 4.172 4.320 0.002 0.000 0.217 170 A C 1.252 178.896 177.584 0.100 0.000 1.175 170 A CA 1.348 53.454 52.037 0.115 0.000 0.627 170 A CB -0.519 18.575 19.000 0.156 0.000 0.815 170 A HN 0.280 nan 8.150 nan 0.000 0.443 171 H N 0.009 119.113 119.070 0.057 0.000 2.536 171 H HA 0.165 4.722 4.556 0.002 0.000 0.276 171 H C 0.044 175.359 175.328 -0.023 0.000 1.019 171 H CA 0.106 56.181 56.048 0.046 0.000 1.159 171 H CB -0.118 29.746 29.762 0.171 0.000 1.373 171 H HN 0.426 nan 8.280 nan 0.000 0.584 172 N N 0.798 119.532 118.700 0.056 0.000 2.727 172 N HA -0.167 4.574 4.740 0.002 0.000 0.249 172 N C -0.809 174.673 175.510 -0.047 0.000 1.048 172 N CA 0.419 53.464 53.050 -0.008 0.000 0.714 172 N CB -1.089 37.388 38.487 -0.017 0.000 0.959 172 N HN 0.316 nan 8.380 nan 0.000 0.544 173 I N 0.872 121.386 120.570 -0.092 0.000 2.471 173 I HA 0.008 4.180 4.170 0.002 0.000 0.286 173 I C 1.997 178.009 176.117 -0.175 0.000 1.079 173 I CA 0.269 61.454 61.300 -0.191 0.000 1.398 173 I CB 0.584 38.371 38.000 -0.354 0.000 1.403 173 I HN 0.046 nan 8.210 nan 0.000 0.530 174 R N 4.082 124.492 120.500 -0.151 0.000 2.236 174 R HA 0.251 4.592 4.340 0.002 0.000 0.208 174 R C 0.309 176.417 176.300 -0.321 0.000 1.036 174 R CA 0.517 56.535 56.100 -0.136 0.000 1.001 174 R CB 0.193 30.503 30.300 0.015 0.000 0.896 174 R HN 0.737 nan 8.270 nan 0.000 0.464 175 A N 0.370 122.913 122.820 -0.462 0.000 2.566 175 A HA 0.515 4.836 4.320 0.002 0.000 0.297 175 A C -0.978 176.355 177.584 -0.418 0.000 1.059 175 A CA -0.758 50.895 52.037 -0.639 0.000 0.691 175 A CB 1.593 19.750 19.000 -1.404 0.000 1.282 175 A HN -0.011 nan 8.150 nan 0.000 0.401 176 V N -1.036 118.657 119.914 -0.368 0.000 3.007 176 V HA 0.863 4.984 4.120 0.002 0.000 0.311 176 V C -0.708 175.240 176.094 -0.243 0.000 1.120 176 V CA -0.921 61.244 62.300 -0.225 0.000 0.980 176 V CB 1.856 33.552 31.823 -0.212 0.000 1.033 176 V HN 1.072 nan 8.190 nan 0.000 0.429 177 K N 2.347 122.703 120.400 -0.074 0.000 2.323 177 K HA 0.789 5.110 4.320 0.002 0.000 0.259 177 K C -0.716 175.873 176.600 -0.019 0.000 0.947 177 K CA -0.610 55.610 56.287 -0.112 0.000 0.819 177 K CB 2.010 34.544 32.500 0.056 0.000 1.109 177 K HN 1.168 nan 8.250 nan 0.000 0.429 178 V N 0.416 120.245 119.914 -0.142 0.000 2.850 178 V HA 0.703 4.824 4.120 0.002 0.000 0.315 178 V C -0.512 175.571 176.094 -0.018 0.000 1.064 178 V CA -0.743 61.453 62.300 -0.173 0.000 0.979 178 V CB 1.303 32.728 31.823 -0.663 0.000 1.039 178 V HN 0.878 nan 8.190 nan 0.000 0.452 179 C N 1.256 120.688 119.300 0.219 0.000 2.667 179 C HA 0.780 5.241 4.460 0.002 0.000 0.323 179 C C 0.010 175.193 174.990 0.322 0.000 1.214 179 C CA -0.666 58.487 59.018 0.226 0.000 1.721 179 C CB 1.510 29.431 27.740 0.302 0.000 2.275 179 C HN 0.814 nan 8.230 nan 0.000 0.491 180 V N 3.195 123.196 119.914 0.145 0.000 2.350 180 V HA 0.276 4.397 4.120 0.002 0.000 0.276 180 V C -2.175 173.879 176.094 -0.067 0.000 1.028 180 V CA -1.249 61.097 62.300 0.075 0.000 0.860 180 V CB 1.179 33.031 31.823 0.048 0.000 0.990 180 V HN 0.763 nan 8.190 nan 0.000 0.453 181 P HA 0.078 nan 4.420 nan 0.000 0.260 181 P C 1.122 178.251 177.300 -0.284 0.000 1.172 181 P CA 0.431 63.425 63.100 -0.176 0.000 0.760 181 P CB 0.525 32.037 31.700 -0.313 0.000 0.773 182 I N 3.277 123.748 120.570 -0.165 0.000 2.069 182 I HA -0.313 3.858 4.170 0.002 0.000 0.237 182 I C 1.789 177.786 176.117 -0.200 0.000 1.053 182 I CA 1.826 63.029 61.300 -0.162 0.000 1.311 182 I CB -0.490 37.447 38.000 -0.105 0.000 1.030 182 I HN 0.417 nan 8.210 nan 0.000 0.398 183 K N 1.178 121.470 120.400 -0.180 0.000 2.525 183 K HA 0.163 4.484 4.320 0.002 0.000 0.192 183 K C 0.573 177.015 176.600 -0.264 0.000 1.029 183 K CA -0.005 56.178 56.287 -0.172 0.000 1.029 183 K CB -0.118 32.317 32.500 -0.108 0.000 0.814 183 K HN 0.269 nan 8.250 nan 0.000 0.503 184 A N 3.214 125.758 122.820 -0.460 0.000 2.492 184 A HA -0.014 4.308 4.320 0.002 0.000 0.254 184 A C 0.327 177.556 177.584 -0.592 0.000 1.091 184 A CA -0.238 51.315 52.037 -0.806 0.000 0.768 184 A CB 0.101 18.050 19.000 -1.752 0.000 1.028 184 A HN 0.333 nan 8.150 nan 0.000 0.498 185 D N 2.830 123.016 120.400 -0.358 0.000 3.072 185 D HA 0.056 4.697 4.640 0.002 0.000 0.250 185 D C -0.858 175.496 176.300 0.090 0.000 1.304 185 D CA -0.398 53.540 54.000 -0.104 0.000 0.861 185 D CB -0.075 40.716 40.800 -0.016 0.000 1.062 185 D HN 0.448 nan 8.370 nan 0.000 0.481 186 W N 1.911 123.208 121.300 -0.006 0.000 2.316 186 W HA 0.278 4.940 4.660 0.002 0.000 0.321 186 W C 1.118 177.671 176.519 0.057 0.000 1.203 186 W CA -1.482 55.874 57.345 0.018 0.000 1.214 186 W CB 0.471 29.933 29.460 0.004 0.000 1.169 186 W HN -0.049 nan 8.180 nan 0.000 0.561 187 S N -0.093 115.782 115.700 0.291 0.000 2.617 187 S HA 0.100 4.571 4.470 0.002 0.000 0.259 187 S C 1.429 176.187 174.600 0.263 0.000 1.301 187 S CA 0.285 58.616 58.200 0.219 0.000 0.984 187 S CB 0.815 64.101 63.200 0.144 0.000 0.954 187 S HN 0.517 nan 8.310 nan 0.000 0.572 188 T N -1.008 113.687 114.554 0.235 0.000 2.759 188 T HA -0.095 4.256 4.350 0.002 0.000 0.269 188 T C 1.556 176.366 174.700 0.183 0.000 1.042 188 T CA 0.896 63.134 62.100 0.231 0.000 1.140 188 T CB -0.424 68.504 68.868 0.100 0.000 0.864 188 T HN 0.492 nan 8.240 nan 0.000 0.455 189 K N 1.216 121.697 120.400 0.135 0.000 2.148 189 K HA 0.004 4.326 4.320 0.002 0.000 0.204 189 K C 2.369 179.054 176.600 0.142 0.000 1.050 189 K CA 1.235 57.587 56.287 0.109 0.000 0.942 189 K CB -0.202 32.336 32.500 0.063 0.000 0.724 189 K HN 0.654 nan 8.250 nan 0.000 0.446 190 E N 0.249 120.541 120.200 0.154 0.000 2.107 190 E HA -0.084 4.268 4.350 0.002 0.000 0.191 190 E C 2.003 178.737 176.600 0.223 0.000 0.982 190 E CA 0.620 57.099 56.400 0.133 0.000 0.809 190 E CB 0.068 29.814 29.700 0.077 0.000 0.756 190 E HN -0.046 nan 8.360 nan 0.000 0.459 191 V N 1.605 121.719 119.914 0.333 0.000 2.407 191 V HA -0.257 3.865 4.120 0.002 0.000 0.248 191 V C 2.349 178.668 176.094 0.374 0.000 1.055 191 V CA 1.822 64.389 62.300 0.445 0.000 1.049 191 V CB -0.631 31.511 31.823 0.533 0.000 0.662 191 V HN 0.296 nan 8.190 nan 0.000 0.455 192 A N -0.578 122.408 122.820 0.277 0.000 1.902 192 A HA -0.266 4.055 4.320 0.002 0.000 0.217 192 A C 2.172 179.852 177.584 0.161 0.000 1.181 192 A CA 2.066 54.221 52.037 0.197 0.000 0.623 192 A CB -0.782 18.304 19.000 0.143 0.000 0.818 192 A HN 0.678 nan 8.150 nan 0.000 0.443 193 Y N -1.045 119.290 120.300 0.058 0.000 2.145 193 Y HA -0.291 4.261 4.550 0.002 0.000 0.286 193 Y C 2.194 178.099 175.900 0.009 0.000 1.145 193 Y CA 2.041 60.147 58.100 0.009 0.000 1.148 193 Y CB -0.787 37.659 38.460 -0.024 0.000 0.981 193 Y HN 0.414 nan 8.280 nan 0.000 0.507 194 Y N 0.715 120.883 120.300 -0.220 0.000 2.081 194 Y HA -0.303 4.248 4.550 0.002 0.000 0.280 194 Y C 2.092 177.825 175.900 -0.277 0.000 1.163 194 Y CA 2.294 60.187 58.100 -0.345 0.000 1.135 194 Y CB -0.746 37.592 38.460 -0.203 0.000 0.970 194 Y HN 0.220 nan 8.280 nan 0.000 0.498 195 L N -0.356 120.769 121.223 -0.162 0.000 2.141 195 L HA -0.192 4.150 4.340 0.002 0.000 0.209 195 L C 2.622 179.327 176.870 -0.276 0.000 1.094 195 L CA 1.359 56.037 54.840 -0.269 0.000 0.763 195 L CB -0.510 41.519 42.059 -0.051 0.000 0.908 195 L HN 0.167 nan 8.230 nan 0.000 0.437 196 R N -0.233 120.140 120.500 -0.212 0.000 2.081 196 R HA -0.133 4.209 4.340 0.002 0.000 0.235 196 R C 2.246 178.390 176.300 -0.260 0.000 1.131 196 R CA 1.039 57.029 56.100 -0.184 0.000 0.960 196 R CB -0.170 30.062 30.300 -0.113 0.000 0.856 196 R HN 0.306 nan 8.270 nan 0.000 0.436 197 E N 0.861 120.818 120.200 -0.404 0.000 2.110 197 E HA -0.158 4.193 4.350 0.002 0.000 0.193 197 E C 2.126 178.522 176.600 -0.339 0.000 0.988 197 E CA 1.011 57.171 56.400 -0.400 0.000 0.804 197 E CB -0.110 29.246 29.700 -0.574 0.000 0.745 197 E HN 0.373 nan 8.360 nan 0.000 0.458 198 L N 0.355 121.317 121.223 -0.435 0.000 2.056 198 L HA -0.108 4.233 4.340 0.002 0.000 0.207 198 L C 2.627 179.305 176.870 -0.319 0.000 1.078 198 L CA 0.828 55.416 54.840 -0.420 0.000 0.749 198 L CB -0.400 41.285 42.059 -0.624 0.000 0.901 198 L HN 0.046 nan 8.230 nan 0.000 0.433 199 R N 1.043 121.360 120.500 -0.306 0.000 2.120 199 R HA -0.097 4.244 4.340 0.002 0.000 0.234 199 R C 2.087 178.267 176.300 -0.201 0.000 1.123 199 R CA 1.554 57.484 56.100 -0.283 0.000 0.975 199 R CB -1.095 29.037 30.300 -0.280 0.000 0.866 199 R HN 0.292 nan 8.270 nan 0.000 0.446 200 G N 0.315 109.023 108.800 -0.154 0.000 2.402 200 G HA2 -0.175 3.786 3.960 0.002 0.000 0.216 200 G HA3 -0.175 3.786 3.960 0.002 0.000 0.216 200 G C 1.568 176.416 174.900 -0.087 0.000 1.162 200 G CA 0.874 45.922 45.100 -0.087 0.000 0.777 200 G HN 0.349 nan 8.290 nan 0.000 0.539 201 I N -0.118 120.381 120.570 -0.119 0.000 2.226 201 I HA -0.104 4.067 4.170 0.002 0.000 0.245 201 I C 2.559 178.624 176.117 -0.087 0.000 1.100 201 I CA 0.619 61.863 61.300 -0.093 0.000 1.374 201 I CB -0.141 37.797 38.000 -0.102 0.000 1.057 201 I HN 0.165 nan 8.210 nan 0.000 0.413 202 L N 0.473 121.621 121.223 -0.125 0.000 2.095 202 L HA 0.207 4.548 4.340 0.002 0.000 0.204 202 L C 0.990 177.800 176.870 -0.100 0.000 1.080 202 L CA 1.579 56.346 54.840 -0.123 0.000 0.759 202 L CB -0.559 41.392 42.059 -0.180 0.000 0.914 202 L HN 0.369 nan 8.230 nan 0.000 0.439 203 G N -2.105 106.633 108.800 -0.102 0.000 2.663 203 G HA2 -0.206 3.756 3.960 0.002 0.000 0.686 203 G HA3 -0.206 3.756 3.960 0.002 0.000 0.686 203 G C 0.115 174.970 174.900 -0.074 0.000 1.288 203 G CA -0.026 45.057 45.100 -0.028 0.000 0.836 203 G HN 0.362 nan 8.290 nan 0.000 0.584 204 H N -0.157 118.875 119.070 -0.064 0.000 2.548 204 H HA 0.059 4.616 4.556 0.002 0.000 0.265 204 H C 1.528 176.826 175.328 -0.050 0.000 0.969 204 H CA 0.906 56.919 56.048 -0.059 0.000 1.155 204 H CB 0.548 30.281 29.762 -0.048 0.000 1.394 204 H HN 0.455 nan 8.280 nan 0.000 0.570 205 D N 0.512 120.938 120.400 0.043 0.000 2.348 205 D HA -0.028 4.613 4.640 0.002 0.000 0.216 205 D C 0.263 176.546 176.300 -0.028 0.000 0.970 205 D CA 0.825 54.830 54.000 0.009 0.000 0.889 205 D CB 0.296 41.095 40.800 -0.002 0.000 0.912 205 D HN 0.107 nan 8.370 nan 0.000 0.524 206 T N 0.914 115.427 114.554 -0.068 0.000 2.797 206 T HA 0.194 4.546 4.350 0.002 0.000 0.279 206 T C -0.101 174.504 174.700 -0.158 0.000 0.991 206 T CA -0.888 61.141 62.100 -0.119 0.000 0.979 206 T CB 2.123 70.904 68.868 -0.145 0.000 0.943 206 T HN -0.143 nan 8.240 nan 0.000 0.444 211 D N 2.648 122.966 120.400 -0.137 0.000 2.349 211 D HA 0.422 5.064 4.640 0.002 0.000 0.232 211 D C -0.271 175.911 176.300 -0.197 0.000 1.071 211 D CA -0.204 53.768 54.000 -0.046 0.000 0.832 211 D CB 1.518 42.333 40.800 0.024 0.000 1.086 211 D HN 0.548 nan 8.370 nan 0.000 0.504 212 Y N 3.038 123.344 120.300 0.010 0.000 2.466 212 Y HA 0.238 4.789 4.550 0.003 0.000 0.272 212 Y C 1.321 177.137 175.900 -0.140 0.000 1.169 212 Y CA -0.224 57.871 58.100 -0.008 0.000 1.285 212 Y CB 0.015 38.537 38.460 0.104 0.000 1.078 212 Y HN 0.394 nan 8.280 nan 0.000 0.523 213 L N -0.165 120.992 121.223 -0.110 0.000 3.742 213 L HA -0.378 3.963 4.340 0.002 0.000 0.431 213 L C -0.727 176.114 176.870 -0.048 0.000 1.220 213 L CA 0.278 55.023 54.840 -0.159 0.000 0.863 213 L CB -2.459 39.551 42.059 -0.081 0.000 1.751 213 L HN 0.466 nan 8.230 nan 0.000 0.922 214 Y N -2.238 118.110 120.300 0.081 0.000 3.389 214 Y HA -0.295 4.256 4.550 0.002 0.000 0.213 214 Y C 1.740 177.615 175.900 -0.041 0.000 1.272 214 Y CA 1.338 59.480 58.100 0.069 0.000 1.444 214 Y CB -1.665 36.844 38.460 0.082 0.000 1.445 214 Y HN 0.656 nan 8.280 nan 0.000 0.583 215 R N -1.380 119.041 120.500 -0.132 0.000 2.310 215 R HA 0.260 4.602 4.340 0.002 0.000 0.202 215 R C -0.334 175.695 176.300 -0.452 0.000 0.933 215 R CA 0.391 56.273 56.100 -0.363 0.000 1.054 215 R CB 0.216 30.159 30.300 -0.595 0.000 0.985 215 R HN 0.172 nan 8.270 nan 0.000 0.489 216 F N 0.227 120.237 119.950 0.101 0.000 2.556 216 F HA 0.373 4.901 4.527 0.002 0.000 0.327 216 F C 1.161 177.014 175.800 0.089 0.000 1.059 216 F CA -1.042 56.998 58.000 0.066 0.000 0.953 216 F CB 2.216 41.224 39.000 0.014 0.000 1.227 216 F HN -0.051 nan 8.300 nan 0.000 0.478 217 T N -4.217 110.507 114.554 0.284 0.000 2.993 217 T HA 0.150 4.501 4.350 0.002 0.000 0.260 217 T C -0.402 174.397 174.700 0.165 0.000 0.939 217 T CA -0.048 62.169 62.100 0.195 0.000 0.886 217 T CB -0.000 68.953 68.868 0.141 0.000 1.209 217 T HN 0.363 nan 8.240 nan 0.000 0.518 218 D N 1.803 122.282 120.400 0.132 0.000 2.392 218 D HA 0.230 4.872 4.640 0.002 0.000 0.228 218 D C 1.194 177.493 176.300 -0.002 0.000 1.074 218 D CA -1.177 52.849 54.000 0.044 0.000 0.838 218 D CB 0.583 41.370 40.800 -0.022 0.000 1.067 218 D HN 0.388 nan 8.370 nan 0.000 0.511 219 W N 3.871 125.184 121.300 0.020 0.000 2.350 219 W HA -0.250 4.411 4.660 0.002 0.000 0.289 219 W C 0.805 177.304 176.519 -0.033 0.000 1.215 219 W CA 0.368 57.695 57.345 -0.030 0.000 1.236 219 W CB -1.131 28.324 29.460 -0.009 0.000 1.130 219 W HN 0.498 nan 8.180 nan 0.000 0.541 220 Y N 2.284 121.891 120.300 -1.155 0.000 2.181 220 Y HA -0.252 4.299 4.550 0.002 0.000 0.288 220 Y C 2.914 178.513 175.900 -0.501 0.000 1.146 220 Y CA 3.033 60.455 58.100 -1.130 0.000 1.164 220 Y CB -0.761 37.010 38.460 -1.149 0.000 0.982 220 Y HN 0.085 nan 8.280 nan 0.000 0.515 221 E N -0.786 119.242 120.200 -0.287 0.000 2.077 221 E HA -0.176 4.176 4.350 0.002 0.000 0.193 221 E C 2.099 178.440 176.600 -0.432 0.000 0.989 221 E CA 1.573 57.807 56.400 -0.277 0.000 0.800 221 E CB -0.155 29.443 29.700 -0.171 0.000 0.746 221 E HN 0.357 nan 8.360 nan 0.000 0.452 222 V N 1.178 120.805 119.914 -0.478 0.000 2.343 222 V HA -0.256 3.866 4.120 0.002 0.000 0.247 222 V C 2.440 178.319 176.094 -0.359 0.000 1.051 222 V CA 1.719 63.674 62.300 -0.575 0.000 1.036 222 V CB -0.777 30.773 31.823 -0.454 0.000 0.654 222 V HN 0.431 nan 8.190 nan 0.000 0.451 223 A N -0.126 122.544 122.820 -0.250 0.000 1.883 223 A HA -0.256 4.065 4.320 0.002 0.000 0.217 223 A C 2.400 179.837 177.584 -0.246 0.000 1.186 223 A CA 1.976 53.908 52.037 -0.175 0.000 0.624 223 A CB -0.551 18.396 19.000 -0.088 0.000 0.822 223 A HN 0.473 nan 8.150 nan 0.000 0.444 224 R N -1.244 119.036 120.500 -0.367 0.000 2.083 224 R HA -0.167 4.175 4.340 0.002 0.000 0.237 224 R C 2.190 178.375 176.300 -0.190 0.000 1.137 224 R CA 1.645 57.569 56.100 -0.295 0.000 0.951 224 R CB -0.649 29.461 30.300 -0.317 0.000 0.851 224 R HN 0.533 nan 8.270 nan 0.000 0.434 225 L N 1.217 122.310 121.223 -0.216 0.000 2.017 225 L HA -0.156 4.186 4.340 0.002 0.000 0.208 225 L C 1.990 178.803 176.870 -0.095 0.000 1.073 225 L CA 1.722 56.475 54.840 -0.145 0.000 0.745 225 L CB -0.497 41.432 42.059 -0.216 0.000 0.894 225 L HN 0.145 nan 8.230 nan 0.000 0.432 226 L N -0.309 120.835 121.223 -0.132 0.000 2.141 226 L HA -0.161 4.180 4.340 0.002 0.000 0.209 226 L C 2.130 178.973 176.870 -0.044 0.000 1.094 226 L CA 0.981 55.780 54.840 -0.068 0.000 0.763 226 L CB -0.799 41.212 42.059 -0.081 0.000 0.908 226 L HN 0.387 nan 8.230 nan 0.000 0.437 227 N N -0.271 118.389 118.700 -0.066 0.000 2.396 227 N HA -0.112 4.629 4.740 0.002 0.000 0.180 227 N C 2.034 177.523 175.510 -0.035 0.000 1.028 227 N CA 1.418 54.439 53.050 -0.048 0.000 0.893 227 N CB -0.031 38.418 38.487 -0.064 0.000 0.967 227 N HN 0.347 nan 8.380 nan 0.000 0.440 228 S N 0.330 116.009 115.700 -0.035 0.000 2.496 228 S HA 0.029 4.500 4.470 0.002 0.000 0.224 228 S C 1.402 176.005 174.600 0.004 0.000 0.996 228 S CA 0.004 58.195 58.200 -0.015 0.000 0.927 228 S CB -0.375 62.816 63.200 -0.014 0.000 0.774 228 S HN 0.436 nan 8.310 nan 0.000 0.524 229 I N -1.648 118.928 120.570 0.010 0.000 3.654 229 I HA 0.477 4.648 4.170 0.002 0.000 0.337 229 I C 1.308 177.435 176.117 0.016 0.000 1.568 229 I CA -0.345 60.968 61.300 0.022 0.000 1.115 229 I CB 0.039 38.065 38.000 0.042 0.000 1.300 229 I HN 0.084 nan 8.210 nan 0.000 0.471 230 E N 2.676 122.880 120.200 0.007 0.000 2.153 230 E HA -0.250 4.101 4.350 0.002 0.000 0.194 230 E C 1.527 178.136 176.600 0.014 0.000 0.988 230 E CA 1.861 58.263 56.400 0.004 0.000 0.811 230 E CB 0.131 29.828 29.700 -0.004 0.000 0.746 230 E HN 0.751 nan 8.360 nan 0.000 0.466 231 D N 0.510 120.922 120.400 0.021 0.000 2.264 231 D HA -0.197 4.445 4.640 0.002 0.000 0.208 231 D C 1.868 178.227 176.300 0.099 0.000 0.966 231 D CA 0.621 54.643 54.000 0.037 0.000 0.864 231 D CB -0.313 40.501 40.800 0.022 0.000 0.933 231 D HN 0.353 nan 8.370 nan 0.000 0.499 232 L N 0.198 121.466 121.223 0.074 0.000 2.465 232 L HA -0.002 4.340 4.340 0.002 0.000 0.224 232 L C 0.375 177.261 176.870 0.028 0.000 1.145 232 L CA 0.365 55.242 54.840 0.063 0.000 0.834 232 L CB -0.774 41.262 42.059 -0.038 0.000 0.944 232 L HN -0.051 nan 8.230 nan 0.000 0.451 233 E N 0.880 121.106 120.200 0.043 0.000 2.238 233 E HA -0.224 4.128 4.350 0.002 0.000 0.219 233 E C -0.160 176.419 176.600 -0.035 0.000 1.275 233 E CA 0.018 56.428 56.400 0.017 0.000 0.714 233 E CB -1.825 27.921 29.700 0.076 0.000 1.154 233 E HN 0.487 nan 8.360 nan 0.000 0.363 234 L N -0.111 121.080 121.223 -0.053 0.000 2.482 234 L HA -0.007 4.335 4.340 0.002 0.000 0.273 234 L C 1.646 178.483 176.870 -0.056 0.000 1.228 234 L CA 0.185 54.979 54.840 -0.076 0.000 0.827 234 L CB 0.024 42.051 42.059 -0.054 0.000 1.099 234 L HN 0.172 nan 8.230 nan 0.000 0.494 235 Y N 2.107 122.285 120.300 -0.203 0.000 2.220 235 Y HA -0.082 4.470 4.550 0.002 0.000 0.291 235 Y C 0.446 176.327 175.900 -0.032 0.000 1.129 235 Y CA 0.884 58.882 58.100 -0.169 0.000 1.161 235 Y CB 0.400 38.673 38.460 -0.312 0.000 0.997 235 Y HN 0.480 nan 8.280 nan 0.000 0.522 236 F N -1.772 118.233 119.950 0.092 0.000 2.741 236 F HA 0.751 5.280 4.527 0.002 0.000 0.313 236 F C -1.577 174.272 175.800 0.083 0.000 1.153 236 F CA -2.368 55.659 58.000 0.044 0.000 0.931 236 F CB 0.600 39.674 39.000 0.122 0.000 1.335 236 F HN -0.221 nan 8.300 nan 0.000 0.460 237 A N 1.555 124.684 122.820 0.514 0.000 2.323 237 A HA 0.583 4.904 4.320 0.002 0.000 0.305 237 A C -0.731 177.061 177.584 0.346 0.000 1.275 237 A CA -0.435 51.909 52.037 0.511 0.000 0.804 237 A CB 0.455 19.645 19.000 0.318 0.000 1.152 237 A HN 0.887 nan 8.150 nan 0.000 0.487 238 E N 2.455 122.878 120.200 0.371 0.000 2.214 238 E HA 0.546 4.898 4.350 0.002 0.000 0.274 238 E C 0.438 177.115 176.600 0.129 0.000 0.977 238 E CA -0.097 56.359 56.400 0.093 0.000 0.827 238 E CB 1.173 30.877 29.700 0.006 0.000 1.130 238 E HN 1.804 nan 8.360 nan 0.000 0.394 239 A N 2.820 125.615 122.820 -0.041 0.000 2.560 239 A HA -0.237 4.084 4.320 0.002 0.000 0.299 239 A C 0.992 178.551 177.584 -0.042 0.000 1.484 239 A CA 1.460 53.286 52.037 -0.351 0.000 0.749 239 A CB -2.584 15.753 19.000 -1.105 0.000 1.072 239 A HN 0.871 nan 8.150 nan 0.000 0.426 240 T N -2.024 112.623 114.554 0.155 0.000 2.735 240 T HA 0.341 4.693 4.350 0.002 0.000 0.256 240 T C 1.074 175.932 174.700 0.263 0.000 1.042 240 T CA 1.139 63.341 62.100 0.170 0.000 1.147 240 T CB -0.144 68.711 68.868 -0.022 0.000 0.865 240 T HN 0.592 nan 8.240 nan 0.000 0.421 241 L N 1.270 122.591 121.223 0.164 0.000 2.365 241 L HA 0.428 4.769 4.340 0.002 0.000 0.267 241 L C 0.275 177.448 176.870 0.506 0.000 1.033 241 L CA -1.462 53.519 54.840 0.234 0.000 0.802 241 L CB 0.798 42.840 42.059 -0.028 0.000 1.267 241 L HN 0.141 nan 8.230 nan 0.000 0.457 242 Q N 0.419 120.459 119.800 0.400 0.000 2.349 242 Q HA -0.090 4.251 4.340 0.002 0.000 0.287 242 Q C 0.886 177.146 176.000 0.434 0.000 1.044 242 Q CA 0.429 56.437 55.803 0.342 0.000 0.918 242 Q CB 0.297 29.152 28.738 0.195 0.000 1.242 242 Q HN 0.499 nan 8.270 nan 0.000 0.405 243 H N 2.245 121.423 119.070 0.181 0.000 2.457 243 H HA -0.132 4.426 4.556 0.002 0.000 0.297 243 H C 0.102 175.560 175.328 0.217 0.000 1.092 243 H CA 1.366 57.587 56.048 0.288 0.000 1.309 243 H CB 0.711 30.503 29.762 0.049 0.000 1.382 243 H HN 0.541 nan 8.280 nan 0.000 0.535 244 D N 0.171 120.676 120.400 0.175 0.000 2.348 244 D HA -0.079 4.563 4.640 0.002 0.000 0.211 244 D C 0.409 176.670 176.300 -0.065 0.000 0.998 244 D CA 0.281 54.297 54.000 0.027 0.000 0.873 244 D CB -0.163 40.663 40.800 0.043 0.000 0.925 244 D HN 0.270 nan 8.370 nan 0.000 0.524 245 D N 0.961 121.387 120.400 0.044 0.000 2.801 245 D HA 0.013 4.655 4.640 0.002 0.000 0.232 245 D C 1.312 177.643 176.300 0.052 0.000 1.128 245 D CA -0.176 53.871 54.000 0.080 0.000 1.003 245 D CB -0.054 40.866 40.800 0.200 0.000 1.110 245 D HN -0.108 nan 8.370 nan 0.000 0.477 246 L N 0.889 121.956 121.223 -0.259 0.000 2.046 246 L HA -0.168 4.173 4.340 0.002 0.000 0.208 246 L C 2.613 179.402 176.870 -0.136 0.000 1.077 246 L CA 1.555 56.149 54.840 -0.409 0.000 0.747 246 L CB -0.977 40.709 42.059 -0.622 0.000 0.896 246 L HN 0.328 nan 8.230 nan 0.000 0.432 247 S N -1.232 114.403 115.700 -0.109 0.000 2.399 247 S HA -0.116 4.355 4.470 0.002 0.000 0.231 247 S C 2.130 176.679 174.600 -0.085 0.000 1.022 247 S CA 0.912 59.056 58.200 -0.094 0.000 0.983 247 S CB -1.237 61.911 63.200 -0.086 0.000 0.803 247 S HN 0.412 nan 8.310 nan 0.000 0.480 248 G N 1.062 109.863 108.800 0.001 0.000 2.408 248 G HA2 -0.130 3.832 3.960 0.002 0.000 0.217 248 G HA3 -0.130 3.832 3.960 0.002 0.000 0.217 248 G C 1.179 176.085 174.900 0.011 0.000 1.150 248 G CA 0.739 45.847 45.100 0.013 0.000 0.776 248 G HN 0.628 nan 8.290 nan 0.000 0.542 249 H N 0.719 119.795 119.070 0.011 0.000 2.423 249 H HA 0.180 4.738 4.556 0.002 0.000 0.297 249 H C 2.785 178.113 175.328 -0.000 0.000 1.075 249 H CA 1.136 57.227 56.048 0.072 0.000 1.342 249 H CB -0.086 29.781 29.762 0.176 0.000 1.395 249 H HN 0.387 nan 8.280 nan 0.000 0.530 250 A N 1.108 123.953 122.820 0.042 0.000 1.902 250 A HA -0.199 4.122 4.320 0.002 0.000 0.217 250 A C 2.098 179.590 177.584 -0.153 0.000 1.181 250 A CA 1.663 53.668 52.037 -0.053 0.000 0.623 250 A CB -0.270 18.673 19.000 -0.096 0.000 0.818 250 A HN 0.342 nan 8.150 nan 0.000 0.443 251 K N -0.418 119.793 120.400 -0.315 0.000 2.147 251 K HA -0.012 4.310 4.320 0.002 0.000 0.205 251 K C 1.849 178.254 176.600 -0.324 0.000 1.049 251 K CA 1.078 56.998 56.287 -0.611 0.000 0.936 251 K CB -0.327 31.293 32.500 -1.467 0.000 0.722 251 K HN 0.457 nan 8.250 nan 0.000 0.446 252 L N 0.519 121.683 121.223 -0.099 0.000 2.027 252 L HA -0.187 4.154 4.340 0.002 0.000 0.206 252 L C 2.322 179.222 176.870 0.051 0.000 1.074 252 L CA 1.047 55.916 54.840 0.048 0.000 0.745 252 L CB -0.417 41.668 42.059 0.044 0.000 0.898 252 L HN 0.006 nan 8.230 nan 0.000 0.433 253 V N -0.095 119.852 119.914 0.056 0.000 2.343 253 V HA -0.282 3.840 4.120 0.002 0.000 0.247 253 V C 2.216 178.335 176.094 0.041 0.000 1.051 253 V CA 1.803 64.162 62.300 0.098 0.000 1.036 253 V CB -0.483 31.368 31.823 0.046 0.000 0.654 253 V HN 0.463 nan 8.190 nan 0.000 0.451 254 E N 0.065 120.248 120.200 -0.028 0.000 2.274 254 E HA -0.083 4.268 4.350 0.002 0.000 0.194 254 E C 1.284 177.880 176.600 -0.006 0.000 0.996 254 E CA 0.776 57.152 56.400 -0.040 0.000 0.840 254 E CB -0.029 29.610 29.700 -0.102 0.000 0.772 254 E HN 0.602 nan 8.360 nan 0.000 0.491 255 N N 0.343 119.055 118.700 0.019 0.000 2.200 255 N HA 0.032 4.773 4.740 0.002 0.000 0.224 255 N C -0.247 175.299 175.510 0.061 0.000 1.179 255 N CA 0.327 53.421 53.050 0.073 0.000 0.877 255 N CB 1.371 39.972 38.487 0.190 0.000 1.072 255 N HN 0.097 nan 8.380 nan 0.000 0.519 256 T N -2.780 111.803 114.554 0.049 0.000 2.787 256 T HA 0.449 4.801 4.350 0.002 0.000 0.297 256 T C 0.173 174.894 174.700 0.035 0.000 1.221 256 T CA -0.733 61.384 62.100 0.029 0.000 1.006 256 T CB 2.219 71.098 68.868 0.017 0.000 1.328 256 T HN -0.094 nan 8.240 nan 0.000 0.509 257 R N 0.106 120.613 120.500 0.011 0.000 2.543 257 R HA 0.375 4.717 4.340 0.002 0.000 0.323 257 R C 0.130 176.401 176.300 -0.048 0.000 1.002 257 R CA -0.374 55.728 56.100 0.003 0.000 1.106 257 R CB 0.731 31.029 30.300 -0.003 0.000 1.280 257 R HN 0.494 nan 8.270 nan 0.000 0.549 258 S N 1.047 116.714 115.700 -0.055 0.000 2.601 258 S HA 0.288 4.759 4.470 0.002 0.000 0.271 258 S C 0.336 174.769 174.600 -0.278 0.000 1.305 258 S CA -0.509 57.630 58.200 -0.102 0.000 1.022 258 S CB 1.255 64.440 63.200 -0.025 0.000 0.940 258 S HN 0.175 nan 8.310 nan 0.000 0.525 259 R N 1.589 121.874 120.500 -0.358 0.000 2.491 259 R HA 0.257 4.598 4.340 0.002 0.000 0.283 259 R C -0.605 175.580 176.300 -0.192 0.000 1.072 259 R CA -0.066 55.639 56.100 -0.658 0.000 1.048 259 R CB 0.221 30.342 30.300 -0.297 0.000 0.983 259 R HN 0.399 nan 8.270 nan 0.000 0.450 260 I N 3.371 123.966 120.570 0.043 0.000 2.378 260 I HA 0.214 4.385 4.170 0.002 0.000 0.291 260 I C 0.325 176.548 176.117 0.177 0.000 0.992 260 I CA -0.755 60.669 61.300 0.207 0.000 1.154 260 I CB 1.252 39.437 38.000 0.308 0.000 1.315 260 I HN 0.624 nan 8.210 nan 0.000 0.448 261 C N 4.353 123.670 119.300 0.029 0.000 2.351 261 C HA 0.961 5.422 4.460 0.002 0.000 0.359 261 C C 0.858 175.772 174.990 -0.126 0.000 1.193 261 C CA -0.209 58.725 59.018 -0.139 0.000 2.270 261 C CB 1.152 28.629 27.740 -0.438 0.000 2.369 261 C HN 1.010 nan 8.230 nan 0.000 0.553 262 G N -0.926 107.622 108.800 -0.421 0.000 2.649 262 G HA2 0.659 4.620 3.960 0.002 0.000 0.290 262 G HA3 0.659 4.620 3.960 0.002 0.000 0.290 262 G C -0.112 173.964 174.900 -1.374 0.000 1.426 262 G CA 0.146 44.544 45.100 -1.170 0.000 0.794 262 G HN 1.971 nan 8.290 nan 0.000 0.483 263 A N -0.945 120.571 122.820 -2.175 0.000 3.021 263 A HA -0.166 4.156 4.320 0.002 0.000 0.257 263 A C 0.799 178.266 177.584 -0.195 0.000 1.277 263 A CA 2.074 53.466 52.037 -1.074 0.000 1.012 263 A CB -2.205 16.233 19.000 -0.938 0.000 1.147 263 A HN 1.521 nan 8.150 nan 0.000 0.861 267 T N -1.302 113.400 114.554 0.246 0.000 2.909 267 T HA 0.841 5.193 4.350 0.002 0.000 0.299 267 T C 0.040 174.883 174.700 0.239 0.000 1.073 267 T CA 0.279 62.526 62.100 0.245 0.000 0.999 267 T CB 0.708 69.730 68.868 0.257 0.000 1.098 267 T HN 2.822 nan 8.240 nan 0.000 0.477 268 T N 0.185 114.872 114.554 0.222 0.000 0.541 268 T HA -0.202 4.149 4.350 0.002 0.000 0.774 268 T C 0.815 175.500 174.700 -0.024 0.000 0.992 268 T CA 0.592 62.776 62.100 0.140 0.000 4.077 268 T CB -0.930 68.098 68.868 0.266 0.000 2.303 268 T HN 1.422 nan 8.240 nan 0.000 0.398 269 R N 0.701 121.018 120.500 -0.305 0.000 2.276 269 R HA 0.145 4.486 4.340 0.002 0.000 0.203 269 R C 1.633 177.778 176.300 -0.259 0.000 1.017 269 R CA 1.385 57.295 56.100 -0.317 0.000 1.010 269 R CB -0.388 29.640 30.300 -0.453 0.000 0.900 269 R HN 0.602 nan 8.270 nan 0.000 0.469 270 F N 2.137 122.136 119.950 0.081 0.000 2.163 270 F HA 0.062 4.590 4.527 0.002 0.000 0.297 270 F C 2.199 178.056 175.800 0.095 0.000 1.094 270 F CA 0.886 58.931 58.000 0.076 0.000 1.290 270 F CB -0.409 38.641 39.000 0.084 0.000 1.017 270 F HN 0.012 nan 8.300 nan 0.000 0.483 271 E N 0.263 120.633 120.200 0.284 0.000 2.107 271 E HA -0.103 4.249 4.350 0.002 0.000 0.191 271 E C 2.420 179.217 176.600 0.328 0.000 0.982 271 E CA 0.858 57.420 56.400 0.270 0.000 0.809 271 E CB -0.318 29.571 29.700 0.314 0.000 0.756 271 E HN 0.334 nan 8.360 nan 0.000 0.459 272 A N 1.742 124.710 122.820 0.247 0.000 1.902 272 A HA -0.272 4.050 4.320 0.002 0.000 0.217 272 A C 2.086 179.785 177.584 0.190 0.000 1.181 272 A CA 1.744 53.911 52.037 0.217 0.000 0.623 272 A CB -0.499 18.545 19.000 0.073 0.000 0.818 272 A HN 0.306 nan 8.150 nan 0.000 0.443 273 E N -0.209 120.066 120.200 0.126 0.000 2.085 273 E HA -0.252 4.099 4.350 0.002 0.000 0.194 273 E C 1.958 178.612 176.600 0.090 0.000 0.994 273 E CA 1.414 57.872 56.400 0.096 0.000 0.801 273 E CB -0.214 29.543 29.700 0.093 0.000 0.743 273 E HN 0.722 nan 8.360 nan 0.000 0.453 274 E N -0.397 119.852 120.200 0.082 0.000 2.051 274 E HA -0.195 4.156 4.350 0.002 0.000 0.192 274 E C 1.714 178.279 176.600 -0.058 0.000 0.991 274 E CA 1.313 57.700 56.400 -0.020 0.000 0.799 274 E CB -0.220 29.426 29.700 -0.089 0.000 0.748 274 E HN 0.443 nan 8.360 nan 0.000 0.449 275 W N 0.730 122.001 121.300 -0.047 0.000 2.342 275 W HA -0.162 4.499 4.660 0.003 0.000 0.297 275 W C 2.097 178.577 176.519 -0.064 0.000 1.213 275 W CA 0.755 58.049 57.345 -0.085 0.000 1.251 275 W CB -0.187 29.215 29.460 -0.098 0.000 1.136 275 W HN 0.113 nan 8.180 nan 0.000 0.526 276 I N -0.396 120.286 120.570 0.188 0.000 2.163 276 I HA -0.295 3.877 4.170 0.002 0.000 0.240 276 I C 2.673 178.813 176.117 0.038 0.000 1.081 276 I CA 1.962 63.319 61.300 0.096 0.000 1.353 276 I CB -1.065 36.977 38.000 0.069 0.000 1.054 276 I HN 0.016 nan 8.210 nan 0.000 0.407 277 T N -1.522 113.045 114.554 0.021 0.000 2.851 277 T HA -0.139 4.213 4.350 0.002 0.000 0.262 277 T C 1.910 176.589 174.700 -0.034 0.000 1.043 277 T CA 0.915 63.010 62.100 -0.008 0.000 1.140 277 T CB -0.147 68.718 68.868 -0.005 0.000 0.872 277 T HN 0.204 nan 8.240 nan 0.000 0.446 278 K N 0.869 121.233 120.400 -0.060 0.000 2.128 278 K HA 0.202 4.523 4.320 0.002 0.000 0.202 278 K C 2.563 179.099 176.600 -0.106 0.000 1.050 278 K CA 0.835 57.064 56.287 -0.097 0.000 0.966 278 K CB -0.570 31.845 32.500 -0.142 0.000 0.759 278 K HN 0.411 nan 8.250 nan 0.000 0.454 279 G N 0.724 109.458 108.800 -0.110 0.000 2.511 279 G HA2 -0.148 3.814 3.960 0.002 0.000 0.217 279 G HA3 -0.148 3.814 3.960 0.002 0.000 0.217 279 G C 0.095 175.022 174.900 0.045 0.000 1.133 279 G CA 0.374 45.445 45.100 -0.049 0.000 0.792 279 G HN 0.373 nan 8.290 nan 0.000 0.539 280 K N -0.972 119.439 120.400 0.017 0.000 3.130 280 K HA -0.176 4.145 4.320 0.002 0.000 0.282 280 K C 0.629 177.210 176.600 -0.031 0.000 1.145 280 K CA 0.444 56.718 56.287 -0.021 0.000 0.831 280 K CB -2.443 30.027 32.500 -0.051 0.000 1.226 280 K HN 0.509 nan 8.250 nan 0.000 0.478 281 V N -2.060 117.900 119.914 0.078 0.000 2.963 281 V HA 0.037 4.158 4.120 0.002 0.000 0.306 281 V C 1.413 177.515 176.094 0.013 0.000 1.077 281 V CA 0.074 62.441 62.300 0.111 0.000 1.124 281 V CB 0.983 32.930 31.823 0.206 0.000 0.987 281 V HN 0.210 nan 8.190 nan 0.000 0.487 282 H N 2.321 121.427 119.070 0.060 0.000 2.525 282 H HA 0.514 5.072 4.556 0.002 0.000 0.275 282 H C 0.345 175.702 175.328 0.047 0.000 0.984 282 H CA 0.993 57.069 56.048 0.047 0.000 1.264 282 H CB 0.278 30.065 29.762 0.042 0.000 1.432 282 H HN 0.610 nan 8.280 nan 0.000 0.549 283 L N 0.469 121.779 121.223 0.145 0.000 2.513 283 L HA 0.364 4.706 4.340 0.002 0.000 0.261 283 L C -1.736 175.105 176.870 -0.048 0.000 0.945 283 L CA -0.753 54.128 54.840 0.068 0.000 0.848 283 L CB 1.763 43.875 42.059 0.089 0.000 1.334 283 L HN -0.012 nan 8.230 nan 0.000 0.407 284 L N 4.077 125.271 121.223 -0.047 0.000 2.322 284 L HA 0.488 4.829 4.340 0.002 0.000 0.279 284 L C 0.113 176.910 176.870 -0.121 0.000 1.036 284 L CA -0.272 54.486 54.840 -0.137 0.000 0.807 284 L CB 1.701 43.707 42.059 -0.089 0.000 1.226 284 L HN 0.677 nan 8.230 nan 0.000 0.433 285 Q N 0.706 120.399 119.800 -0.180 0.000 2.141 285 Q HA 0.201 4.542 4.340 0.002 0.000 0.248 285 Q C -0.354 175.593 176.000 -0.087 0.000 0.834 285 Q CA -0.304 55.443 55.803 -0.093 0.000 1.096 285 Q CB 1.084 29.784 28.738 -0.064 0.000 1.189 285 Q HN 0.657 nan 8.270 nan 0.000 0.471 286 S N 2.072 117.693 115.700 -0.130 0.000 2.593 286 S HA -0.060 4.411 4.470 0.002 0.000 0.300 286 S C -0.032 174.475 174.600 -0.156 0.000 1.267 286 S CA 0.333 58.470 58.200 -0.104 0.000 1.065 286 S CB 0.431 63.577 63.200 -0.091 0.000 0.807 286 S HN 0.241 nan 8.310 nan 0.000 0.499 287 D N 0.704 121.061 120.400 -0.071 0.000 2.210 287 D HA 0.172 4.813 4.640 0.002 0.000 0.249 287 D C 0.697 176.955 176.300 -0.070 0.000 1.078 287 D CA -0.482 53.486 54.000 -0.053 0.000 0.875 287 D CB 0.511 41.382 40.800 0.117 0.000 1.175 287 D HN 0.519 nan 8.370 nan 0.000 0.440 288 Y N 2.567 122.862 120.300 -0.007 0.000 2.102 288 Y HA -0.308 4.243 4.550 0.002 0.000 0.280 288 Y C 1.869 177.797 175.900 0.048 0.000 1.178 288 Y CA 1.920 60.019 58.100 -0.002 0.000 1.146 288 Y CB -0.511 37.933 38.460 -0.026 0.000 0.968 288 Y HN 0.501 nan 8.280 nan 0.000 0.504 289 N N -0.500 118.325 118.700 0.208 0.000 2.313 289 N HA 0.116 4.858 4.740 0.002 0.000 0.207 289 N C 0.784 176.328 175.510 0.056 0.000 1.141 289 N CA 0.119 53.244 53.050 0.125 0.000 0.830 289 N CB 0.093 38.623 38.487 0.073 0.000 1.008 289 N HN 0.296 nan 8.380 nan 0.000 0.481 290 R N -0.788 119.757 120.500 0.076 0.000 2.756 290 R HA 0.165 4.506 4.340 0.002 0.000 0.170 290 R C 1.424 177.920 176.300 0.327 0.000 0.800 290 R CA 0.709 56.876 56.100 0.111 0.000 1.052 290 R CB -0.446 29.778 30.300 -0.127 0.000 1.437 290 R HN 0.395 nan 8.270 nan 0.000 0.607 291 C N -0.098 119.328 119.300 0.211 0.000 2.522 291 C HA 0.426 4.888 4.460 0.002 0.000 0.271 291 C C 1.383 176.547 174.990 0.290 0.000 1.425 291 C CA 0.405 59.556 59.018 0.221 0.000 1.751 291 C CB -0.445 27.365 27.740 0.118 0.000 1.775 291 C HN 0.698 nan 8.230 nan 0.000 0.557 292 G N -0.816 108.186 108.800 0.337 0.000 2.240 292 G HA2 0.447 4.409 3.960 0.002 0.000 0.181 292 G HA3 0.447 4.409 3.960 0.002 0.000 0.181 292 G C 0.706 175.934 174.900 0.548 0.000 1.028 292 G CA 0.281 45.697 45.100 0.527 0.000 0.760 292 G HN 2.138 nan 8.290 nan 0.000 0.508 293 G N -0.604 108.404 108.800 0.346 0.000 2.697 293 G HA2 -0.134 3.827 3.960 0.002 0.000 0.240 293 G HA3 -0.134 3.827 3.960 0.002 0.000 0.240 293 G C 1.058 176.105 174.900 0.244 0.000 1.346 293 G CA 0.067 45.355 45.100 0.314 0.000 0.887 293 G HN 1.092 nan 8.290 nan 0.000 0.569 294 L N -0.103 121.239 121.223 0.198 0.000 2.083 294 L HA -0.089 4.252 4.340 0.002 0.000 0.209 294 L C 3.320 180.231 176.870 0.068 0.000 1.083 294 L CA 2.339 57.209 54.840 0.050 0.000 0.752 294 L CB -0.813 41.025 42.059 -0.368 0.000 0.899 294 L HN 0.767 nan 8.230 nan 0.000 0.433 295 T N -1.189 113.492 114.554 0.213 0.000 2.746 295 T HA -0.226 4.125 4.350 0.002 0.000 0.267 295 T C 1.809 176.424 174.700 -0.142 0.000 1.039 295 T CA 1.593 63.754 62.100 0.102 0.000 1.142 295 T CB -0.098 68.828 68.868 0.097 0.000 0.866 295 T HN 0.227 nan 8.240 nan 0.000 0.444 296 E N 0.739 120.870 120.200 -0.115 0.000 2.158 296 E HA 0.083 4.434 4.350 0.002 0.000 0.191 296 E C 1.997 178.548 176.600 -0.081 0.000 0.982 296 E CA 0.556 56.840 56.400 -0.194 0.000 0.823 296 E CB -0.429 29.286 29.700 0.025 0.000 0.766 296 E HN 0.415 nan 8.360 nan 0.000 0.468 297 L N 0.140 121.364 121.223 0.000 0.000 2.141 297 L HA -0.102 4.240 4.340 0.002 0.000 0.209 297 L C 2.688 179.620 176.870 0.102 0.000 1.094 297 L CA 1.224 56.075 54.840 0.017 0.000 0.763 297 L CB -0.318 41.717 42.059 -0.041 0.000 0.908 297 L HN 0.148 nan 8.230 nan 0.000 0.437 298 R N 0.303 120.845 120.500 0.071 0.000 2.075 298 R HA -0.135 4.207 4.340 0.002 0.000 0.232 298 R C 2.421 178.713 176.300 -0.014 0.000 1.126 298 R CA 1.190 57.317 56.100 0.046 0.000 0.963 298 R CB -0.030 30.282 30.300 0.021 0.000 0.858 298 R HN 0.251 nan 8.270 nan 0.000 0.435 299 R N 0.191 120.643 120.500 -0.080 0.000 2.075 299 R HA -0.052 4.290 4.340 0.002 0.000 0.232 299 R C 2.383 178.633 176.300 -0.082 0.000 1.126 299 R CA 1.627 57.659 56.100 -0.114 0.000 0.963 299 R CB -0.320 29.848 30.300 -0.220 0.000 0.858 299 R HN 0.298 nan 8.270 nan 0.000 0.435 300 I N 0.250 120.776 120.570 -0.074 0.000 2.163 300 I HA -0.277 3.894 4.170 0.002 0.000 0.243 300 I C 2.059 178.178 176.117 0.003 0.000 1.085 300 I CA 1.498 62.772 61.300 -0.043 0.000 1.347 300 I CB -0.462 37.514 38.000 -0.040 0.000 1.044 300 I HN 0.198 nan 8.210 nan 0.000 0.408 301 T N 0.034 114.614 114.554 0.042 0.000 2.777 301 T HA -0.094 4.257 4.350 0.002 0.000 0.266 301 T C 0.900 175.617 174.700 0.029 0.000 1.040 301 T CA 0.782 62.923 62.100 0.067 0.000 1.141 301 T CB -0.277 68.666 68.868 0.124 0.000 0.868 301 T HN 0.381 nan 8.240 nan 0.000 0.444 305 T N 1.129 115.699 114.554 0.027 0.000 2.720 305 T HA -0.016 4.336 4.350 0.002 0.000 0.268 305 T C 2.062 176.772 174.700 0.017 0.000 1.037 305 T CA 2.271 64.385 62.100 0.024 0.000 1.144 305 T CB -0.403 68.474 68.868 0.016 0.000 0.864 305 T HN 0.926 nan 8.240 nan 0.000 0.444 306 A N 1.804 124.631 122.820 0.012 0.000 2.070 306 A HA -0.054 4.268 4.320 0.002 0.000 0.220 306 A C 1.963 179.552 177.584 0.009 0.000 1.159 306 A CA 1.070 53.113 52.037 0.009 0.000 0.656 306 A CB -0.273 18.730 19.000 0.006 0.000 0.800 306 A HN 0.445 nan 8.150 nan 0.000 0.453 307 N N 0.272 118.980 118.700 0.012 0.000 2.235 307 N HA 0.008 4.750 4.740 0.002 0.000 0.209 307 N C -0.588 174.928 175.510 0.010 0.000 1.122 307 N CA 0.047 53.102 53.050 0.009 0.000 0.845 307 N CB 0.100 38.594 38.487 0.011 0.000 1.004 307 N HN 0.390 nan 8.380 nan 0.000 0.499 308 N N 0.312 119.023 118.700 0.018 0.000 2.754 308 N HA -0.139 4.602 4.740 0.002 0.000 0.248 308 N C -0.955 174.578 175.510 0.038 0.000 1.093 308 N CA 0.440 53.505 53.050 0.025 0.000 0.699 308 N CB -1.349 37.147 38.487 0.016 0.000 1.016 308 N HN 0.008 nan 8.380 nan 0.000 0.552 309 V N 1.005 120.946 119.914 0.045 0.000 2.459 309 V HA 0.234 4.355 4.120 0.002 0.000 0.295 309 V C 0.646 176.792 176.094 0.085 0.000 1.029 309 V CA -0.665 61.673 62.300 0.064 0.000 0.874 309 V CB 2.295 34.147 31.823 0.049 0.000 0.985 309 V HN 0.079 nan 8.190 nan 0.000 0.438 310 Q N 2.062 121.934 119.800 0.120 0.000 2.260 310 Q HA 0.699 5.041 4.340 0.002 0.000 0.238 310 Q C -0.851 175.232 176.000 0.140 0.000 0.948 310 Q CA -0.440 55.451 55.803 0.148 0.000 0.895 310 Q CB 2.142 31.008 28.738 0.214 0.000 1.218 310 Q HN 0.569 nan 8.270 nan 0.000 0.470 314 H N 2.271 121.304 119.070 -0.061 0.000 2.972 314 H HA 0.432 4.990 4.556 0.002 0.000 0.343 314 H C -0.168 175.241 175.328 0.135 0.000 1.054 314 H CA 1.222 57.306 56.048 0.060 0.000 1.412 314 H CB 0.516 30.296 29.762 0.030 0.000 1.385 314 H HN 0.461 nan 8.280 nan 0.000 0.600 315 N N 5.013 123.437 118.700 -0.460 0.000 2.655 315 N HA 0.097 4.838 4.740 0.002 0.000 0.277 315 N C -2.217 173.154 175.510 -0.233 0.000 1.177 315 N CA -0.687 52.241 53.050 -0.204 0.000 0.882 315 N CB 0.454 38.969 38.487 0.046 0.000 1.481 315 N HN 0.695 nan 8.380 nan 0.000 0.547 316 W N 5.995 127.072 121.300 -0.373 0.000 1.752 316 W HA 0.350 5.011 4.660 0.002 0.000 0.308 316 W C -1.038 175.406 176.519 -0.126 0.000 0.978 316 W CA -0.285 56.922 57.345 -0.230 0.000 1.401 316 W CB 0.545 29.901 29.460 -0.174 0.000 1.522 316 W HN 0.560 nan 8.180 nan 0.000 0.359 317 K N 0.730 120.950 120.400 -0.300 0.000 2.769 317 K HA 0.503 4.824 4.320 0.002 0.000 0.313 317 K C 0.783 177.192 176.600 -0.318 0.000 0.981 317 K CA 1.110 57.276 56.287 -0.202 0.000 1.048 317 K CB 0.365 32.808 32.500 -0.095 0.000 3.495 317 K HN 0.073 nan 8.250 nan 0.000 1.181 318 T N -3.105 111.302 114.554 -0.245 0.000 2.804 318 T HA 0.451 4.803 4.350 0.002 0.000 0.272 318 T C 1.225 175.753 174.700 -0.287 0.000 0.986 318 T CA -0.214 61.729 62.100 -0.262 0.000 0.999 318 T CB 0.978 69.752 68.868 -0.156 0.000 1.307 318 T HN 0.369 nan 8.240 nan 0.000 0.586 319 G N -0.387 108.258 108.800 -0.258 0.000 2.535 319 G HA2 0.013 3.974 3.960 0.002 0.000 0.218 319 G HA3 0.013 3.974 3.960 0.002 0.000 0.218 319 G C 1.305 176.100 174.900 -0.175 0.000 1.122 319 G CA 0.407 45.362 45.100 -0.241 0.000 0.769 319 G HN 0.711 nan 8.290 nan 0.000 0.549 320 I N 0.624 121.109 120.570 -0.141 0.000 2.202 320 I HA -0.144 4.027 4.170 0.002 0.000 0.242 320 I C 2.928 178.965 176.117 -0.134 0.000 1.091 320 I CA 1.409 62.649 61.300 -0.100 0.000 1.368 320 I CB -0.416 37.544 38.000 -0.066 0.000 1.058 320 I HN 0.065 nan 8.210 nan 0.000 0.410 321 T N -0.186 114.263 114.554 -0.175 0.000 2.777 321 T HA -0.119 4.232 4.350 0.002 0.000 0.266 321 T C 2.109 176.603 174.700 -0.343 0.000 1.040 321 T CA 1.494 63.446 62.100 -0.247 0.000 1.141 321 T CB -0.124 68.630 68.868 -0.190 0.000 0.868 321 T HN 0.220 nan 8.240 nan 0.000 0.444 322 S N 1.206 116.712 115.700 -0.324 0.000 2.400 322 S HA -0.077 4.394 4.470 0.002 0.000 0.232 322 S C 2.474 177.026 174.600 -0.081 0.000 1.025 322 S CA 0.990 58.991 58.200 -0.331 0.000 0.993 322 S CB -0.432 62.388 63.200 -0.634 0.000 0.808 322 S HN 0.595 nan 8.310 nan 0.000 0.478 323 A N 1.414 124.178 122.820 -0.095 0.000 1.873 323 A HA 0.197 4.518 4.320 0.002 0.000 0.215 323 A C 2.369 179.993 177.584 0.067 0.000 1.186 323 A CA 1.543 53.585 52.037 0.010 0.000 0.616 323 A CB -1.108 17.902 19.000 0.017 0.000 0.823 323 A HN 0.509 nan 8.150 nan 0.000 0.442 324 A N -0.021 122.749 122.820 -0.083 0.000 1.940 324 A HA 0.113 4.434 4.320 0.002 0.000 0.219 324 A C 2.473 179.946 177.584 -0.185 0.000 1.176 324 A CA 2.163 54.123 52.037 -0.128 0.000 0.631 324 A CB -0.969 17.882 19.000 -0.249 0.000 0.814 324 A HN 1.048 nan 8.150 nan 0.000 0.446 325 A N -0.074 122.511 122.820 -0.391 0.000 1.902 325 A HA -0.092 4.230 4.320 0.002 0.000 0.217 325 A C 2.126 179.734 177.584 0.040 0.000 1.181 325 A CA 1.531 53.463 52.037 -0.175 0.000 0.623 325 A CB -0.588 18.459 19.000 0.079 0.000 0.818 325 A HN 0.500 nan 8.150 nan 0.000 0.443 326 I N -1.194 119.414 120.570 0.063 0.000 2.179 326 I HA -0.272 3.899 4.170 0.002 0.000 0.242 326 I C 2.531 178.625 176.117 -0.039 0.000 1.088 326 I CA 1.414 62.666 61.300 -0.079 0.000 1.357 326 I CB -0.536 37.383 38.000 -0.135 0.000 1.051 326 I HN 0.427 nan 8.210 nan 0.000 0.409 327 H N -0.599 118.513 119.070 0.071 0.000 2.353 327 H HA -0.244 4.313 4.556 0.002 0.000 0.300 327 H C 2.133 177.523 175.328 0.104 0.000 1.090 327 H CA 2.289 58.421 56.048 0.141 0.000 1.327 327 H CB -0.491 29.341 29.762 0.117 0.000 1.383 327 H HN 0.401 nan 8.280 nan 0.000 0.508 328 Y N 2.115 122.471 120.300 0.094 0.000 2.053 328 Y HA -0.335 4.216 4.550 0.002 0.000 0.277 328 Y C 2.859 178.730 175.900 -0.049 0.000 1.159 328 Y CA 2.288 60.425 58.100 0.062 0.000 1.125 328 Y CB -0.403 38.189 38.460 0.219 0.000 0.969 328 Y HN 0.053 nan 8.280 nan 0.000 0.492 329 Q N -0.108 119.544 119.800 -0.247 0.000 2.152 329 Q HA -0.204 4.138 4.340 0.002 0.000 0.206 329 Q C 1.952 177.658 176.000 -0.490 0.000 0.985 329 Q CA 2.282 57.770 55.803 -0.526 0.000 0.863 329 Q CB -0.788 27.329 28.738 -1.035 0.000 0.904 329 Q HN 0.587 nan 8.270 nan 0.000 0.422 330 F N -0.896 118.832 119.950 -0.369 0.000 2.113 330 F HA -0.057 4.471 4.527 0.002 0.000 0.297 330 F C 2.172 177.810 175.800 -0.271 0.000 1.103 330 F CA 1.467 59.252 58.000 -0.357 0.000 1.248 330 F CB -0.485 38.189 39.000 -0.543 0.000 0.999 330 F HN 0.209 nan 8.300 nan 0.000 0.475 331 A N -1.589 121.230 122.820 -0.003 0.000 2.063 331 A HA 0.210 4.532 4.320 0.002 0.000 0.211 331 A C 1.856 179.366 177.584 -0.123 0.000 1.177 331 A CA 1.012 53.054 52.037 0.008 0.000 0.759 331 A CB -0.329 18.758 19.000 0.145 0.000 0.857 331 A HN 0.143 nan 8.150 nan 0.000 0.468 332 V N -0.619 119.098 119.914 -0.328 0.000 3.151 332 V HA 0.200 4.322 4.120 0.002 0.000 0.241 332 V C 1.619 177.382 176.094 -0.552 0.000 1.173 332 V CA 0.306 62.348 62.300 -0.431 0.000 1.154 332 V CB -0.805 30.725 31.823 -0.489 0.000 0.898 332 V HN 0.466 nan 8.190 nan 0.000 0.473 333 G N 2.735 111.029 108.800 -0.843 0.000 2.368 333 G HA2 0.002 3.963 3.960 0.002 0.000 0.233 333 G HA3 0.002 3.963 3.960 0.002 0.000 0.233 333 G C 0.507 175.309 174.900 -0.162 0.000 1.267 333 G CA 0.637 45.465 45.100 -0.454 0.000 0.873 333 G HN 0.617 nan 8.290 nan 0.000 0.539 334 N N 0.104 118.793 118.700 -0.017 0.000 2.170 334 N HA 0.359 5.100 4.740 0.002 0.000 0.222 334 N C 0.233 175.772 175.510 0.048 0.000 1.218 334 N CA 0.229 53.283 53.050 0.007 0.000 0.889 334 N CB 0.745 39.249 38.487 0.027 0.000 1.083 334 N HN 0.625 nan 8.380 nan 0.000 0.520 335 A N 1.084 123.955 122.820 0.084 0.000 2.354 335 A HA 0.679 5.001 4.320 0.002 0.000 0.321 335 A C -1.720 175.882 177.584 0.030 0.000 1.125 335 A CA -1.475 50.629 52.037 0.111 0.000 0.799 335 A CB 1.418 20.550 19.000 0.221 0.000 1.293 335 A HN 0.017 nan 8.150 nan 0.000 0.452 336 P HA -0.038 nan 4.420 nan 0.000 0.222 336 P C -0.469 176.556 177.300 -0.460 0.000 1.147 336 P CA 1.501 64.379 63.100 -0.370 0.000 0.790 336 P CB -0.018 31.320 31.700 -0.603 0.000 0.780 337 Y N -0.284 120.112 120.300 0.160 0.000 2.698 337 Y HA 0.595 5.147 4.550 0.003 0.000 0.332 337 Y C 0.130 176.315 175.900 0.475 0.000 1.119 337 Y CA -1.527 56.725 58.100 0.253 0.000 1.109 337 Y CB 1.013 39.522 38.460 0.081 0.000 1.308 337 Y HN -0.195 nan 8.280 nan 0.000 0.499 338 F N -1.806 118.397 119.950 0.421 0.000 2.665 338 F HA 0.543 5.071 4.527 0.003 0.000 0.308 338 F C -1.000 174.823 175.800 0.039 0.000 1.112 338 F CA -1.313 56.879 58.000 0.319 0.000 0.972 338 F CB 1.465 40.649 39.000 0.306 0.000 1.295 338 F HN 0.488 nan 8.300 nan 0.000 0.440 339 E N 2.102 122.192 120.200 -0.182 0.000 2.384 339 E HA 0.294 4.646 4.350 0.002 0.000 0.266 339 E C -1.993 174.383 176.600 -0.373 0.000 1.012 339 E CA -0.114 55.817 56.400 -0.781 0.000 0.901 339 E CB 0.831 30.311 29.700 -0.366 0.000 0.967 339 E HN 0.680 nan 8.360 nan 0.000 0.435 340 Y N 2.919 122.862 120.300 -0.596 0.000 2.519 340 Y HA 0.351 4.903 4.550 0.002 0.000 0.336 340 Y C -1.682 174.087 175.900 -0.218 0.000 1.089 340 Y CA -0.908 56.991 58.100 -0.334 0.000 1.025 340 Y CB 1.741 39.992 38.460 -0.349 0.000 1.318 340 Y HN 0.357 nan 8.280 nan 0.000 0.452 341 V N 6.777 126.408 119.914 -0.472 0.000 2.334 341 V HA 0.419 4.540 4.120 0.002 0.000 0.281 341 V C -1.310 174.608 176.094 -0.293 0.000 1.016 341 V CA -0.140 61.944 62.300 -0.361 0.000 0.832 341 V CB 0.653 32.010 31.823 -0.776 0.000 0.999 341 V HN 0.856 nan 8.190 nan 0.000 0.439 342 H N 7.948 127.024 119.070 0.010 0.000 2.458 342 H HA 0.492 5.050 4.556 0.002 0.000 0.330 342 H C -2.200 173.151 175.328 0.039 0.000 1.111 342 H CA -1.840 54.304 56.048 0.160 0.000 1.245 342 H CB 2.645 32.643 29.762 0.393 0.000 1.456 342 H HN 0.405 nan 8.280 nan 0.000 0.488 343 P HA -0.142 nan 4.420 nan 0.000 0.217 343 P C 0.569 177.880 177.300 0.018 0.000 1.148 343 P CA 1.449 64.471 63.100 -0.129 0.000 0.828 343 P CB 0.323 31.849 31.700 -0.290 0.000 0.783 344 E N -2.721 117.629 120.200 0.251 0.000 2.502 344 E HA 0.027 4.379 4.350 0.002 0.000 0.194 344 E C 0.399 176.672 176.600 -0.546 0.000 1.062 344 E CA 0.400 56.697 56.400 -0.173 0.000 0.867 344 E CB -0.142 29.378 29.700 -0.301 0.000 0.888 344 E HN 0.345 nan 8.360 nan 0.000 0.510 345 F N -1.068 118.912 119.950 0.050 0.000 2.838 345 F HA 0.219 4.748 4.527 0.003 0.000 0.329 345 F C 0.299 176.135 175.800 0.059 0.000 1.116 345 F CA -0.544 57.460 58.000 0.007 0.000 1.155 345 F CB 0.972 39.961 39.000 -0.019 0.000 1.106 345 F HN -0.040 nan 8.300 nan 0.000 0.538 346 C N -0.330 119.062 119.300 0.152 0.000 2.971 346 C HA 0.577 5.038 4.460 0.002 0.000 0.310 346 C C -0.886 174.130 174.990 0.042 0.000 1.285 346 C CA -0.407 58.687 59.018 0.125 0.000 1.593 346 C CB 1.544 29.265 27.740 -0.031 0.000 2.076 346 C HN 0.207 nan 8.230 nan 0.000 0.472 347 D N 1.730 122.183 120.400 0.088 0.000 2.551 347 D HA 0.434 5.075 4.640 0.002 0.000 0.294 347 D C -0.209 176.106 176.300 0.024 0.000 1.201 347 D CA 0.321 54.348 54.000 0.045 0.000 0.941 347 D CB 0.810 41.660 40.800 0.085 0.000 0.995 347 D HN 0.867 nan 8.370 nan 0.000 0.502 348 G N 1.088 109.834 108.800 -0.090 0.000 2.782 348 G HA2 0.226 4.188 3.960 0.002 0.000 0.280 348 G HA3 0.226 4.188 3.960 0.002 0.000 0.280 348 G C 0.688 175.419 174.900 -0.282 0.000 1.526 348 G CA -0.438 44.577 45.100 -0.143 0.000 1.083 348 G HN -0.050 nan 8.290 nan 0.000 0.552 349 E N 1.640 121.662 120.200 -0.298 0.000 2.118 349 E HA -0.138 4.213 4.350 0.002 0.000 0.195 349 E C 2.317 178.627 176.600 -0.483 0.000 0.992 349 E CA 0.670 56.835 56.400 -0.392 0.000 0.804 349 E CB 0.091 29.479 29.700 -0.520 0.000 0.741 349 E HN 0.473 nan 8.360 nan 0.000 0.458 350 L N 0.402 121.390 121.223 -0.391 0.000 2.056 350 L HA -0.082 4.259 4.340 0.002 0.000 0.207 350 L C 2.264 178.950 176.870 -0.306 0.000 1.078 350 L CA 1.501 56.212 54.840 -0.215 0.000 0.749 350 L CB -0.229 41.794 42.059 -0.059 0.000 0.901 350 L HN -0.060 nan 8.230 nan 0.000 0.433 351 R N -0.096 120.190 120.500 -0.356 0.000 2.152 351 R HA -0.146 4.195 4.340 0.002 0.000 0.232 351 R C 1.994 178.015 176.300 -0.465 0.000 1.117 351 R CA 1.661 57.514 56.100 -0.412 0.000 0.981 351 R CB -0.202 29.803 30.300 -0.491 0.000 0.870 351 R HN 0.359 nan 8.270 nan 0.000 0.451 352 K N -1.698 118.342 120.400 -0.600 0.000 2.166 352 K HA 0.004 4.326 4.320 0.002 0.000 0.201 352 K C 1.259 177.354 176.600 -0.842 0.000 1.052 352 K CA 1.124 56.943 56.287 -0.780 0.000 0.969 352 K CB 0.088 31.948 32.500 -1.068 0.000 0.761 352 K HN 0.188 nan 8.250 nan 0.000 0.459 353 Y N -0.103 119.828 120.300 -0.614 0.000 2.524 353 Y HA 0.104 4.656 4.550 0.002 0.000 0.270 353 Y C 1.786 177.328 175.900 -0.597 0.000 1.094 353 Y CA -0.575 57.056 58.100 -0.782 0.000 1.276 353 Y CB -0.313 37.251 38.460 -1.493 0.000 1.130 353 Y HN -0.131 nan 8.280 nan 0.000 0.536 354 L N 0.361 121.393 121.223 -0.319 0.000 2.010 354 L HA -0.150 4.191 4.340 0.002 0.000 0.219 354 L C 0.780 177.674 176.870 0.040 0.000 1.077 354 L CA 1.629 56.497 54.840 0.048 0.000 0.773 354 L CB -0.456 41.638 42.059 0.058 0.000 0.892 354 L HN 0.058 nan 8.230 nan 0.000 0.436 355 V N -5.289 114.599 119.914 -0.043 0.000 3.001 355 V HA 0.747 4.869 4.120 0.002 0.000 0.314 355 V C -0.301 175.771 176.094 -0.037 0.000 1.099 355 V CA -0.181 62.108 62.300 -0.018 0.000 0.989 355 V CB 1.603 33.412 31.823 -0.024 0.000 1.040 355 V HN 0.124 nan 8.190 nan 0.000 0.434 356 T N 2.551 117.101 114.554 -0.007 0.000 2.903 356 T HA 0.740 5.091 4.350 0.002 0.000 0.299 356 T C -2.982 171.719 174.700 0.001 0.000 1.093 356 T CA -1.391 60.704 62.100 -0.009 0.000 1.002 356 T CB 2.385 71.260 68.868 0.012 0.000 1.127 356 T HN 0.913 nan 8.240 nan 0.000 0.488 357 P HA 0.475 nan 4.420 nan 0.000 0.287 357 P C -1.104 176.178 177.300 -0.029 0.000 1.296 357 P CA -0.456 62.639 63.100 -0.009 0.000 0.811 357 P CB 0.914 32.616 31.700 0.003 0.000 1.211 358 E N -0.251 119.930 120.200 -0.032 0.000 2.216 358 E HA 0.513 4.865 4.350 0.002 0.000 0.279 358 E C -0.640 175.959 176.600 -0.002 0.000 0.997 358 E CA -0.859 55.513 56.400 -0.047 0.000 0.817 358 E CB 0.834 30.488 29.700 -0.076 0.000 1.096 358 E HN 0.496 nan 8.360 nan 0.000 0.393 359 A N 4.391 127.200 122.820 -0.019 0.000 2.462 359 A HA 0.191 4.512 4.320 0.002 0.000 0.243 359 A C -0.264 177.448 177.584 0.214 0.000 1.076 359 A CA -0.308 51.725 52.037 -0.007 0.000 0.773 359 A CB 0.247 19.041 19.000 -0.343 0.000 1.010 359 A HN 0.626 nan 8.150 nan 0.000 0.493 360 E N 1.225 121.576 120.200 0.252 0.000 2.152 360 E HA 0.211 4.562 4.350 0.002 0.000 0.285 360 E C -0.994 175.822 176.600 0.361 0.000 1.043 360 E CA -0.415 56.153 56.400 0.280 0.000 0.839 360 E CB 1.326 31.121 29.700 0.159 0.000 1.069 360 E HN 0.476 nan 8.360 nan 0.000 0.399 361 L N 4.838 126.235 121.223 0.290 0.000 2.260 361 L HA 0.205 4.547 4.340 0.002 0.000 0.289 361 L C -0.981 175.855 176.870 -0.058 0.000 1.057 361 L CA -0.463 54.323 54.840 -0.089 0.000 0.811 361 L CB 0.992 42.976 42.059 -0.125 0.000 1.184 361 L HN 0.152 nan 8.230 nan 0.000 0.429 362 V N 4.988 124.837 119.914 -0.109 0.000 2.444 362 V HA 0.313 4.434 4.120 0.002 0.000 0.294 362 V C 0.059 176.113 176.094 -0.067 0.000 1.022 362 V CA -0.596 61.673 62.300 -0.051 0.000 0.850 362 V CB 1.323 33.138 31.823 -0.012 0.000 0.992 362 V HN 0.828 nan 8.190 nan 0.000 0.426 363 D N 4.292 124.665 120.400 -0.045 0.000 2.708 363 D HA -0.172 4.470 4.640 0.002 0.000 0.236 363 D C 1.234 177.522 176.300 -0.020 0.000 1.146 363 D CA 1.990 55.974 54.000 -0.026 0.000 0.662 363 D CB -1.017 39.780 40.800 -0.005 0.000 1.059 363 D HN 1.576 nan 8.370 nan 0.000 0.428 364 G N -2.035 106.717 108.800 -0.081 0.000 2.162 364 G HA2 -0.036 3.926 3.960 0.002 0.000 0.260 364 G HA3 -0.036 3.926 3.960 0.002 0.000 0.260 364 G C 0.594 175.399 174.900 -0.158 0.000 0.976 364 G CA 0.452 45.486 45.100 -0.111 0.000 0.655 364 G HN 1.274 nan 8.290 nan 0.000 0.533 365 G N -1.350 107.284 108.800 -0.277 0.000 2.642 365 G HA2 0.741 4.703 3.960 0.002 0.000 0.293 365 G HA3 0.741 4.703 3.960 0.002 0.000 0.293 365 G C -1.102 173.485 174.900 -0.521 0.000 1.341 365 G CA -1.071 43.731 45.100 -0.496 0.000 0.916 365 G HN 0.303 nan 8.290 nan 0.000 0.474 366 F N 0.374 120.227 119.950 -0.161 0.000 2.492 366 F HA 0.739 5.267 4.527 0.002 0.000 0.327 366 F C 0.815 176.640 175.800 0.042 0.000 1.079 366 F CA -0.757 57.218 58.000 -0.041 0.000 0.967 366 F CB 2.170 41.166 39.000 -0.006 0.000 1.169 366 F HN 0.637 nan 8.300 nan 0.000 0.472 367 A N 2.254 125.231 122.820 0.261 0.000 2.264 367 A HA 0.495 4.816 4.320 0.002 0.000 0.304 367 A C -0.211 177.403 177.584 0.050 0.000 1.100 367 A CA -0.877 51.255 52.037 0.159 0.000 0.839 367 A CB 0.398 19.441 19.000 0.071 0.000 1.121 367 A HN 0.723 nan 8.150 nan 0.000 0.496 368 K N 1.257 121.524 120.400 -0.222 0.000 2.447 368 K HA 0.182 4.503 4.320 0.002 0.000 0.281 368 K C -2.384 173.999 176.600 -0.362 0.000 1.031 368 K CA -0.830 54.993 56.287 -0.773 0.000 1.019 368 K CB -0.276 31.793 32.500 -0.719 0.000 0.918 368 K HN 0.390 nan 8.250 nan 0.000 0.476 369 P HA -0.079 nan 4.420 nan 0.000 0.267 369 P C 0.568 177.874 177.300 0.011 0.000 1.201 369 P CA 0.226 63.251 63.100 -0.126 0.000 0.775 369 P CB 0.626 32.201 31.700 -0.208 0.000 0.854 370 T N -1.958 112.606 114.554 0.017 0.000 2.964 370 T HA 0.382 4.734 4.350 0.002 0.000 0.250 370 T C 0.789 175.498 174.700 0.015 0.000 0.982 370 T CA 0.027 62.136 62.100 0.015 0.000 0.959 370 T CB -0.203 68.666 68.868 0.001 0.000 1.141 370 T HN 0.417 nan 8.240 nan 0.000 0.494 371 A N 3.029 125.866 122.820 0.027 0.000 2.366 371 A HA 0.643 4.965 4.320 0.002 0.000 0.249 371 A C -2.552 175.040 177.584 0.014 0.000 1.084 371 A CA -1.398 50.648 52.037 0.016 0.000 0.794 371 A CB -0.287 18.724 19.000 0.019 0.000 1.034 371 A HN 0.255 nan 8.150 nan 0.000 0.491 372 P HA 0.350 nan 4.420 nan 0.000 0.269 372 P C 1.049 178.322 177.300 -0.046 0.000 1.215 372 P CA 1.598 64.673 63.100 -0.041 0.000 0.780 372 P CB 0.529 32.198 31.700 -0.053 0.000 0.898 373 G N 1.437 110.192 108.800 -0.075 0.000 2.596 373 G HA2 -0.316 3.646 3.960 0.002 0.000 0.295 373 G HA3 -0.316 3.646 3.960 0.002 0.000 0.295 373 G C 0.721 175.503 174.900 -0.196 0.000 1.240 373 G CA 0.244 45.280 45.100 -0.107 0.000 0.985 373 G HN 0.497 nan 8.290 nan 0.000 0.555 374 L N 2.123 123.254 121.223 -0.154 0.000 2.554 374 L HA 0.348 4.689 4.340 0.002 0.000 0.226 374 L C 2.218 179.125 176.870 0.061 0.000 1.137 374 L CA 0.851 55.607 54.840 -0.140 0.000 0.863 374 L CB -0.543 41.471 42.059 -0.075 0.000 0.985 374 L HN 1.930 nan 8.230 nan 0.000 0.451 375 G N 2.087 110.908 108.800 0.034 0.000 2.295 375 G HA2 -0.281 3.680 3.960 0.002 0.000 0.287 375 G HA3 -0.281 3.680 3.960 0.002 0.000 0.287 375 G C 0.022 174.940 174.900 0.030 0.000 1.055 375 G CA 0.745 45.872 45.100 0.045 0.000 0.922 375 G HN 0.520 nan 8.290 nan 0.000 0.503 376 I N -4.408 116.175 120.570 0.021 0.000 3.095 376 I HA 0.944 5.116 4.170 0.002 0.000 0.310 376 I C -1.072 175.071 176.117 0.043 0.000 1.196 376 I CA -1.411 59.901 61.300 0.021 0.000 0.985 376 I CB 2.707 40.711 38.000 0.008 0.000 1.250 376 I HN -0.015 nan 8.210 nan 0.000 0.446 377 D N 2.323 122.754 120.400 0.052 0.000 2.655 377 D HA 0.456 5.097 4.640 0.002 0.000 0.229 377 D C -1.163 175.186 176.300 0.083 0.000 1.229 377 D CA -0.417 53.641 54.000 0.097 0.000 0.807 377 D CB 3.011 43.869 40.800 0.098 0.000 1.514 377 D HN 0.619 nan 8.370 nan 0.000 0.444 378 L N 2.040 123.322 121.223 0.099 0.000 2.456 378 L HA 0.112 4.453 4.340 0.002 0.000 0.272 378 L C 0.764 177.689 176.870 0.092 0.000 1.189 378 L CA -0.136 54.754 54.840 0.083 0.000 0.846 378 L CB 0.151 42.245 42.059 0.058 0.000 1.111 378 L HN 0.277 nan 8.230 nan 0.000 0.475 379 N N 1.983 120.753 118.700 0.118 0.000 2.719 379 N HA 0.049 4.790 4.740 0.002 0.000 0.243 379 N C 0.660 176.260 175.510 0.150 0.000 1.104 379 N CA -0.102 53.027 53.050 0.132 0.000 0.981 379 N CB 0.875 39.454 38.487 0.153 0.000 1.290 379 N HN 0.445 nan 8.380 nan 0.000 0.513 380 Q N 1.603 121.461 119.800 0.096 0.000 2.133 380 Q HA -0.220 4.122 4.340 0.002 0.000 0.208 380 Q C 1.088 177.127 176.000 0.065 0.000 0.991 380 Q CA 1.850 57.694 55.803 0.068 0.000 0.867 380 Q CB 0.073 28.839 28.738 0.048 0.000 0.911 380 Q HN 0.676 nan 8.270 nan 0.000 0.417 381 E N -0.806 119.440 120.200 0.076 0.000 2.012 381 E HA -0.222 4.130 4.350 0.002 0.000 0.197 381 E C 1.808 178.457 176.600 0.082 0.000 1.007 381 E CA 1.261 57.698 56.400 0.062 0.000 0.816 381 E CB -0.495 29.240 29.700 0.058 0.000 0.762 381 E HN 0.362 nan 8.360 nan 0.000 0.451 382 F N 1.863 121.802 119.950 -0.017 0.000 2.115 382 F HA -0.249 4.279 4.527 0.002 0.000 0.300 382 F C 2.156 177.974 175.800 0.030 0.000 1.092 382 F CA 1.378 59.373 58.000 -0.009 0.000 1.245 382 F CB -0.341 38.669 39.000 0.015 0.000 0.995 382 F HN -0.046 nan 8.300 nan 0.000 0.481 383 L N -0.440 120.760 121.223 -0.038 0.000 2.056 383 L HA -0.162 4.180 4.340 0.002 0.000 0.207 383 L C 2.677 179.468 176.870 -0.132 0.000 1.078 383 L CA 1.254 56.016 54.840 -0.130 0.000 0.749 383 L CB -0.881 41.180 42.059 0.003 0.000 0.901 383 L HN 0.270 nan 8.230 nan 0.000 0.433 384 A N -1.069 121.709 122.820 -0.069 0.000 2.024 384 A HA -0.178 4.143 4.320 0.002 0.000 0.220 384 A C 2.223 179.754 177.584 -0.088 0.000 1.164 384 A CA 1.829 53.831 52.037 -0.058 0.000 0.643 384 A CB -0.452 18.532 19.000 -0.026 0.000 0.806 384 A HN 0.457 nan 8.150 nan 0.000 0.451 385 S N -1.116 114.505 115.700 -0.131 0.000 2.603 385 S HA 0.273 4.744 4.470 0.002 0.000 0.229 385 S C 0.516 175.003 174.600 -0.188 0.000 0.972 385 S CA 0.472 58.586 58.200 -0.144 0.000 0.935 385 S CB -0.768 62.341 63.200 -0.151 0.000 0.769 385 S HN 0.788 nan 8.310 nan 0.000 0.536 386 L N 0.000 121.104 121.223 -0.198 0.000 2.949 386 L HA 0.000 4.341 4.340 0.002 0.000 0.249 386 L CA 0.000 54.736 54.840 -0.173 0.000 0.813 386 L CB 0.000 41.988 42.059 -0.118 0.000 0.961 386 L HN 0.000 nan 8.230 nan 0.000 0.502