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 2jav_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRAEDYEVLY TIGTGSYGRC QKIRRKSDGK ILVWKELDYG SMTEAEKQML DATA SEQUENCE VSEVNLLREL KHPNIVRYYD RIIDXXXXTL YIVMEYCEGG DLASVITKGT DATA SEQUENCE KERQYLDEEF VLRVMTQLTL ALKECHRRSX XXXXXXXXDL KPANVFLDGK DATA SEQUENCE QNVKLGDFGL ARILXXXXXX XXXXXGTPYY MSPEQMNRMS YNEKSDIWSL DATA SEQUENCE GCLLYELCAL MPPFTAFSQK ELAGKIREGK FRRIPYRYSD ELNEIITRML DATA SEQUENCE NLKDYHRPSV EEILENPLIL EHHHHHH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.694 174.600 0.156 0.000 1.055 3 S CA 0.000 58.289 58.200 0.149 0.000 1.107 3 S CB 0.000 63.261 63.200 0.101 0.000 0.593 4 R N 0.916 121.520 120.500 0.174 0.000 2.686 4 R HA 0.921 5.205 4.340 -0.093 0.000 0.286 4 R C 0.724 177.149 176.300 0.208 0.000 0.969 4 R CA 0.254 56.440 56.100 0.143 0.000 0.898 4 R CB 0.472 nan 30.300 nan 0.000 1.183 4 R HN 1.537 nan 8.270 nan 0.000 0.456 5 A N 0.196 123.097 122.820 0.136 0.000 2.119 5 A HA -0.022 4.242 4.320 -0.093 0.000 0.217 5 A C 1.401 179.108 177.584 0.205 0.000 1.153 5 A CA 1.480 53.600 52.037 0.138 0.000 0.692 5 A CB -0.086 18.788 19.000 -0.211 0.000 0.799 5 A HN 0.887 nan 8.150 nan 0.000 0.458 6 E N 0.140 120.406 120.200 0.111 0.000 2.482 6 E HA -0.096 4.198 4.350 -0.093 0.000 0.196 6 E C 0.362 176.958 176.600 -0.007 0.000 1.047 6 E CA 0.606 57.038 56.400 0.054 0.000 0.869 6 E CB 0.007 29.725 29.700 0.031 0.000 0.836 6 E HN 0.554 nan 8.360 nan 0.000 0.520 7 D N -0.432 119.937 120.400 -0.050 0.000 2.348 7 D HA -0.026 4.558 4.640 -0.093 0.000 0.211 7 D C -0.296 175.705 176.300 -0.498 0.000 0.998 7 D CA 0.652 54.473 54.000 -0.297 0.000 0.873 7 D CB 0.168 40.703 40.800 -0.442 0.000 0.925 7 D HN 0.183 nan 8.370 nan 0.000 0.524 8 Y N 0.688 120.951 120.300 -0.061 0.000 2.364 8 Y HA 0.274 4.769 4.550 -0.091 0.000 0.340 8 Y C 0.411 176.184 175.900 -0.212 0.000 0.975 8 Y CA -1.006 56.985 58.100 -0.182 0.000 1.089 8 Y CB 1.730 40.020 38.460 -0.284 0.000 1.192 8 Y HN -0.302 nan 8.280 nan 0.000 0.454 9 E N 2.971 123.104 120.200 -0.112 0.000 2.167 9 E HA 0.365 4.659 4.350 -0.093 0.000 0.284 9 E C -1.178 175.276 176.600 -0.244 0.000 1.016 9 E CA -0.560 55.760 56.400 -0.134 0.000 0.817 9 E CB 0.979 30.610 29.700 -0.116 0.000 1.080 9 E HN 0.493 nan 8.360 nan 0.000 0.397 10 V N 6.995 126.778 119.914 -0.218 0.000 2.479 10 V HA -0.009 4.055 4.120 -0.093 0.000 0.281 10 V C 1.290 177.273 176.094 -0.185 0.000 1.031 10 V CA 0.276 62.413 62.300 -0.271 0.000 1.038 10 V CB 0.744 32.511 31.823 -0.094 0.000 0.981 10 V HN 0.813 nan 8.190 nan 0.000 0.478 11 L N 4.841 125.901 121.223 -0.271 0.000 2.185 11 L HA 0.273 4.557 4.340 -0.093 0.000 0.198 11 L C 0.336 177.212 176.870 0.010 0.000 1.079 11 L CA 0.724 55.463 54.840 -0.169 0.000 0.780 11 L CB 0.107 41.981 42.059 -0.308 0.000 0.955 11 L HN 0.824 nan 8.230 nan 0.000 0.462 12 Y N -4.138 116.099 120.300 -0.105 0.000 2.741 12 Y HA 0.402 4.898 4.550 -0.090 0.000 0.339 12 Y C -0.761 175.129 175.900 -0.017 0.000 1.226 12 Y CA -1.533 56.540 58.100 -0.045 0.000 1.072 12 Y CB 0.312 38.753 38.460 -0.032 0.000 1.331 12 Y HN -0.348 nan 8.280 nan 0.000 0.453 13 T N 2.604 117.311 114.554 0.255 0.000 2.794 13 T HA 0.352 4.646 4.350 -0.093 0.000 0.296 13 T C 1.004 175.876 174.700 0.287 0.000 0.949 13 T CA -0.153 62.067 62.100 0.199 0.000 1.101 13 T CB 0.530 69.491 68.868 0.154 0.000 0.905 13 T HN 0.680 nan 8.240 nan 0.000 0.516 14 I N 1.654 122.364 120.570 0.232 0.000 2.494 14 I HA 0.268 4.382 4.170 -0.093 0.000 0.250 14 I C 1.498 177.735 176.117 0.201 0.000 1.112 14 I CA 0.448 61.905 61.300 0.261 0.000 1.438 14 I CB 0.142 38.281 38.000 0.231 0.000 1.111 14 I HN 0.723 nan 8.210 nan 0.000 0.431 15 G N -1.063 107.845 108.800 0.181 0.000 2.645 15 G HA2 0.526 4.430 3.960 -0.093 0.000 0.292 15 G HA3 0.526 4.430 3.960 -0.093 0.000 0.292 15 G C -1.435 173.538 174.900 0.121 0.000 1.415 15 G CA -0.162 45.033 45.100 0.158 0.000 0.785 15 G HN -0.116 nan 8.290 nan 0.000 0.483 16 T N -2.048 112.550 114.554 0.074 0.000 2.843 16 T HA 0.831 5.125 4.350 -0.093 0.000 0.302 16 T C -0.135 174.508 174.700 -0.096 0.000 1.232 16 T CA 0.607 62.674 62.100 -0.056 0.000 1.009 16 T CB 1.609 70.449 68.868 -0.045 0.000 1.254 16 T HN 1.954 nan 8.240 nan 0.000 0.504 17 G N -0.106 108.498 108.800 -0.326 0.000 2.554 17 G HA2 0.576 4.480 3.960 -0.093 0.000 0.306 17 G HA3 0.576 4.480 3.960 -0.093 0.000 0.306 17 G C 0.797 175.548 174.900 -0.247 0.000 1.320 17 G CA 0.379 45.356 45.100 -0.205 0.000 0.800 17 G HN 1.002 nan 8.290 nan 0.000 0.481 18 S N -1.466 114.211 115.700 -0.039 0.000 2.481 18 S HA 0.114 4.528 4.470 -0.093 0.000 0.231 18 S C 1.846 176.453 174.600 0.012 0.000 0.996 18 S CA 2.083 60.280 58.200 -0.006 0.000 0.942 18 S CB -0.717 62.517 63.200 0.056 0.000 0.768 18 S HN 0.955 nan 8.310 nan 0.000 0.520 19 Y N -0.855 119.456 120.300 0.018 0.000 2.243 19 Y HA 0.442 4.934 4.550 -0.098 0.000 0.293 19 Y C 1.257 177.157 175.900 0.000 0.000 1.124 19 Y CA 0.308 58.415 58.100 0.012 0.000 1.159 19 Y CB -0.466 38.007 38.460 0.022 0.000 1.008 19 Y HN 0.305 nan 8.280 nan 0.000 0.527 20 G N 0.140 108.453 108.800 -0.811 0.000 2.530 20 G HA2 0.217 4.121 3.960 -0.093 0.000 0.081 20 G HA3 0.217 4.121 3.960 -0.093 0.000 0.081 20 G C -1.522 172.958 174.900 -0.699 0.000 1.062 20 G CA -0.614 44.172 45.100 -0.524 0.000 1.108 20 G HN 0.350 nan 8.290 nan 0.000 0.466 21 R N -0.990 119.344 120.500 -0.276 0.000 2.686 21 R HA 0.605 4.889 4.340 -0.093 0.000 0.283 21 R C -1.393 175.036 176.300 0.215 0.000 0.978 21 R CA -0.417 55.656 56.100 -0.045 0.000 0.897 21 R CB 1.937 32.254 30.300 0.029 0.000 1.192 21 R HN 0.812 nan 8.270 nan 0.000 0.457 22 C N 3.920 123.372 119.300 0.254 0.000 2.281 22 C HA 0.517 4.922 4.460 -0.093 0.000 0.325 22 C C -0.842 174.278 174.990 0.216 0.000 1.282 22 C CA -0.173 59.019 59.018 0.291 0.000 1.640 22 C CB 0.709 28.616 27.740 0.280 0.000 2.288 22 C HN 0.787 nan 8.230 nan 0.000 0.507 23 Q N 3.518 123.443 119.800 0.209 0.000 2.375 23 Q HA 0.357 4.641 4.340 -0.093 0.000 0.271 23 Q C -1.125 174.713 176.000 -0.271 0.000 1.074 23 Q CA -0.576 55.230 55.803 0.005 0.000 0.808 23 Q CB 2.449 31.236 28.738 0.082 0.000 1.327 23 Q HN 0.706 nan 8.270 nan 0.000 0.441 24 K N 3.328 123.435 120.400 -0.488 0.000 2.297 24 K HA 0.417 4.681 4.320 -0.093 0.000 0.286 24 K C -0.725 175.433 176.600 -0.736 0.000 1.053 24 K CA -0.167 55.681 56.287 -0.732 0.000 0.940 24 K CB 0.373 32.125 32.500 -1.247 0.000 1.019 24 K HN 0.604 nan 8.250 nan 0.000 0.475 25 I N 0.604 120.762 120.570 -0.686 0.000 2.608 25 I HA 0.521 4.635 4.170 -0.093 0.000 0.295 25 I C -1.067 174.791 176.117 -0.432 0.000 1.049 25 I CA -1.225 59.686 61.300 -0.648 0.000 1.063 25 I CB 2.093 39.509 38.000 -0.972 0.000 1.248 25 I HN 0.583 nan 8.210 nan 0.000 0.424 26 R N 4.931 125.242 120.500 -0.315 0.000 2.338 26 R HA 0.465 4.749 4.340 -0.093 0.000 0.317 26 R C -0.588 175.629 176.300 -0.139 0.000 0.968 26 R CA -0.722 55.252 56.100 -0.210 0.000 0.849 26 R CB 1.402 31.594 30.300 -0.180 0.000 1.128 26 R HN 0.851 nan 8.270 nan 0.000 0.448 27 R N 2.923 123.355 120.500 -0.114 0.000 2.389 27 R HA 0.100 4.384 4.340 -0.093 0.000 0.295 27 R C 0.916 177.096 176.300 -0.201 0.000 1.075 27 R CA 0.623 56.610 56.100 -0.188 0.000 1.005 27 R CB 1.061 31.269 30.300 -0.153 0.000 0.987 27 R HN 0.843 nan 8.270 nan 0.000 0.452 28 K N 1.983 122.230 120.400 -0.255 0.000 2.288 28 K HA -0.070 4.195 4.320 -0.093 0.000 0.201 28 K C 1.756 178.271 176.600 -0.143 0.000 1.048 28 K CA 1.665 57.846 56.287 -0.176 0.000 0.956 28 K CB -0.410 31.987 32.500 -0.171 0.000 0.746 28 K HN 0.771 nan 8.250 nan 0.000 0.461 29 S N 0.383 115.986 115.700 -0.162 0.000 2.378 29 S HA -0.036 4.378 4.470 -0.093 0.000 0.221 29 S C 1.810 176.365 174.600 -0.075 0.000 1.037 29 S CA 1.715 59.849 58.200 -0.109 0.000 1.069 29 S CB -0.360 62.779 63.200 -0.103 0.000 1.006 29 S HN 0.923 nan 8.310 nan 0.000 0.423 30 D N -1.101 119.256 120.400 -0.071 0.000 2.760 30 D HA 0.495 5.079 4.640 -0.093 0.000 0.314 30 D C 0.719 176.988 176.300 -0.052 0.000 1.464 30 D CA 0.357 54.328 54.000 -0.048 0.000 0.797 30 D CB -0.540 40.244 40.800 -0.027 0.000 1.149 30 D HN 0.677 nan 8.370 nan 0.000 0.455 31 G N 1.155 109.912 108.800 -0.071 0.000 2.225 31 G HA2 -0.237 3.667 3.960 -0.093 0.000 0.267 31 G HA3 -0.237 3.667 3.960 -0.093 0.000 0.267 31 G C 0.511 175.364 174.900 -0.079 0.000 1.024 31 G CA 0.663 45.718 45.100 -0.074 0.000 0.784 31 G HN 0.832 nan 8.290 nan 0.000 0.507 32 K N 0.516 120.863 120.400 -0.088 0.000 2.383 32 K HA 0.500 4.764 4.320 -0.093 0.000 0.286 32 K C 0.707 177.220 176.600 -0.145 0.000 1.051 32 K CA -0.519 55.709 56.287 -0.099 0.000 0.974 32 K CB 0.080 32.518 32.500 -0.104 0.000 0.968 32 K HN 0.269 nan 8.250 nan 0.000 0.475 33 I N 7.199 127.683 120.570 -0.142 0.000 2.379 33 I HA 0.139 4.254 4.170 -0.093 0.000 0.290 33 I C -0.092 175.891 176.117 -0.224 0.000 1.063 33 I CA -0.105 61.063 61.300 -0.219 0.000 1.351 33 I CB 0.146 38.011 38.000 -0.225 0.000 1.410 33 I HN 0.498 nan 8.210 nan 0.000 0.505 34 L N 6.774 127.815 121.223 -0.305 0.000 2.170 34 L HA 0.741 5.025 4.340 -0.093 0.000 0.247 34 L C -0.494 176.203 176.870 -0.290 0.000 1.078 34 L CA -1.083 53.593 54.840 -0.274 0.000 0.936 34 L CB 1.838 43.670 42.059 -0.379 0.000 1.528 34 L HN 0.346 nan 8.230 nan 0.000 0.455 35 V N -2.576 117.227 119.914 -0.184 0.000 3.074 35 V HA 0.749 4.813 4.120 -0.093 0.000 0.314 35 V C -1.893 174.155 176.094 -0.077 0.000 1.117 35 V CA -0.482 61.716 62.300 -0.170 0.000 1.014 35 V CB 1.977 33.793 31.823 -0.012 0.000 1.057 35 V HN 0.815 nan 8.190 nan 0.000 0.438 36 W N 1.121 122.360 121.300 -0.101 0.000 2.844 36 W HA 0.815 5.428 4.660 -0.078 0.000 0.340 36 W C -1.108 175.446 176.519 0.059 0.000 1.093 36 W CA -1.995 55.327 57.345 -0.039 0.000 1.212 36 W CB 1.038 30.460 29.460 -0.064 0.000 1.422 36 W HN 0.492 nan 8.180 nan 0.000 0.515 37 K N 2.698 123.311 120.400 0.354 0.000 2.248 37 K HA 0.186 4.451 4.320 -0.093 0.000 0.281 37 K C -0.630 176.054 176.600 0.140 0.000 1.054 37 K CA -0.560 55.894 56.287 0.279 0.000 0.903 37 K CB 1.756 34.360 32.500 0.172 0.000 1.077 37 K HN 0.749 nan 8.250 nan 0.000 0.474 38 E N 4.273 124.538 120.200 0.108 0.000 2.081 38 E HA 0.210 4.505 4.350 -0.093 0.000 0.281 38 E C -1.218 175.313 176.600 -0.115 0.000 0.986 38 E CA -0.464 55.835 56.400 -0.169 0.000 0.796 38 E CB 0.627 30.274 29.700 -0.087 0.000 1.085 38 E HN 0.375 nan 8.360 nan 0.000 0.398 39 L N 4.945 126.054 121.223 -0.190 0.000 2.343 39 L HA 0.300 4.584 4.340 -0.093 0.000 0.278 39 L C -0.721 176.085 176.870 -0.107 0.000 0.996 39 L CA -0.642 54.163 54.840 -0.059 0.000 0.831 39 L CB 1.564 43.644 42.059 0.036 0.000 1.232 39 L HN 0.509 nan 8.230 nan 0.000 0.413 40 D N 3.280 123.613 120.400 -0.113 0.000 2.316 40 D HA 0.034 4.618 4.640 -0.093 0.000 0.245 40 D C 0.101 176.340 176.300 -0.102 0.000 1.171 40 D CA -0.060 53.829 54.000 -0.184 0.000 0.856 40 D CB 0.974 41.666 40.800 -0.181 0.000 1.090 40 D HN 0.524 nan 8.370 nan 0.000 0.476 41 Y N 1.751 122.001 120.300 -0.084 0.000 2.462 41 Y HA 0.366 4.918 4.550 0.003 0.000 0.261 41 Y C 1.855 177.728 175.900 -0.045 0.000 1.146 41 Y CA -0.153 57.913 58.100 -0.057 0.000 1.283 41 Y CB -0.092 38.333 38.460 -0.058 0.000 1.090 41 Y HN 0.298 nan 8.280 nan 0.000 0.526 42 G N 0.134 108.694 108.800 -0.400 0.000 2.479 42 G HA2 -0.271 3.633 3.960 -0.093 0.000 0.220 42 G HA3 -0.271 3.633 3.960 -0.093 0.000 0.220 42 G C 1.677 176.524 174.900 -0.088 0.000 1.115 42 G CA 1.166 46.113 45.100 -0.255 0.000 0.757 42 G HN 0.450 nan 8.290 nan 0.000 0.560 43 S N -1.068 114.594 115.700 -0.063 0.000 2.548 43 S HA 0.482 4.896 4.470 -0.093 0.000 0.215 43 S C 1.388 175.989 174.600 0.002 0.000 0.976 43 S CA 0.622 58.804 58.200 -0.030 0.000 0.908 43 S CB -0.301 62.878 63.200 -0.035 0.000 0.781 43 S HN 0.553 nan 8.310 nan 0.000 0.519 44 M N 0.924 120.541 119.600 0.028 0.000 2.368 44 M HA 0.639 5.063 4.480 -0.093 0.000 0.311 44 M C 0.570 176.894 176.300 0.040 0.000 1.168 44 M CA -0.432 54.892 55.300 0.040 0.000 1.044 44 M CB -0.510 32.126 32.600 0.060 0.000 1.506 44 M HN 0.252 nan 8.290 nan 0.000 0.475 45 T N 0.495 115.065 114.554 0.028 0.000 2.824 45 T HA 0.358 4.653 4.350 -0.093 0.000 0.277 45 T C 1.267 175.980 174.700 0.021 0.000 0.975 45 T CA 0.146 62.259 62.100 0.022 0.000 0.966 45 T CB 0.586 69.461 68.868 0.012 0.000 1.054 45 T HN 0.860 nan 8.240 nan 0.000 0.533 46 E N 0.492 120.700 120.200 0.014 0.000 2.208 46 E HA -0.048 4.247 4.350 -0.093 0.000 0.193 46 E C 2.143 178.741 176.600 -0.002 0.000 0.988 46 E CA 0.868 57.270 56.400 0.005 0.000 0.828 46 E CB -0.303 29.398 29.700 0.002 0.000 0.763 46 E HN 0.602 nan 8.360 nan 0.000 0.478 47 A N 1.611 124.430 122.820 -0.000 0.000 1.969 47 A HA -0.185 4.079 4.320 -0.093 0.000 0.218 47 A C 1.919 179.500 177.584 -0.004 0.000 1.169 47 A CA 1.485 53.520 52.037 -0.004 0.000 0.635 47 A CB -0.328 18.670 19.000 -0.002 0.000 0.810 47 A HN 0.298 nan 8.150 nan 0.000 0.445 48 E N -0.603 119.598 120.200 0.001 0.000 2.230 48 E HA -0.009 4.285 4.350 -0.093 0.000 0.192 48 E C 2.307 178.905 176.600 -0.003 0.000 0.987 48 E CA 0.938 57.339 56.400 0.002 0.000 0.841 48 E CB -0.089 29.618 29.700 0.012 0.000 0.783 48 E HN 0.616 nan 8.360 nan 0.000 0.481 49 K N 0.628 121.025 120.400 -0.005 0.000 2.296 49 K HA -0.042 4.222 4.320 -0.093 0.000 0.200 49 K C 2.045 178.622 176.600 -0.039 0.000 1.048 49 K CA 1.402 57.674 56.287 -0.025 0.000 0.966 49 K CB -1.350 31.133 32.500 -0.028 0.000 0.754 49 K HN 0.244 nan 8.250 nan 0.000 0.466 50 Q N -0.849 118.935 119.800 -0.028 0.000 2.172 50 Q HA 0.203 4.487 4.340 -0.093 0.000 0.200 50 Q C 2.683 178.665 176.000 -0.030 0.000 0.964 50 Q CA 2.690 58.475 55.803 -0.029 0.000 0.855 50 Q CB -1.078 27.647 28.738 -0.022 0.000 0.918 50 Q HN 0.892 nan 8.270 nan 0.000 0.444 51 M N 0.349 119.934 119.600 -0.025 0.000 2.123 51 M HA 0.359 4.783 4.480 -0.093 0.000 0.263 51 M C 2.844 179.126 176.300 -0.030 0.000 1.069 51 M CA 2.379 57.664 55.300 -0.025 0.000 1.133 51 M CB -1.901 30.689 32.600 -0.018 0.000 1.356 51 M HN 1.096 nan 8.290 nan 0.000 0.415 52 L N -0.543 120.662 121.223 -0.030 0.000 2.042 52 L HA -0.019 4.265 4.340 -0.093 0.000 0.210 52 L C 2.682 179.521 176.870 -0.052 0.000 1.076 52 L CA 2.673 57.492 54.840 -0.035 0.000 0.749 52 L CB -2.084 39.957 42.059 -0.029 0.000 0.893 52 L HN 0.544 nan 8.230 nan 0.000 0.432 53 V N -0.664 119.213 119.914 -0.061 0.000 2.358 53 V HA -0.258 3.806 4.120 -0.093 0.000 0.246 53 V C 2.897 178.954 176.094 -0.061 0.000 1.047 53 V CA 2.108 64.367 62.300 -0.068 0.000 1.035 53 V CB -0.473 31.307 31.823 -0.073 0.000 0.658 53 V HN 0.713 nan 8.190 nan 0.000 0.452 54 S N -0.757 114.912 115.700 -0.052 0.000 2.442 54 S HA -0.158 4.257 4.470 -0.093 0.000 0.236 54 S C 1.898 176.463 174.600 -0.057 0.000 1.007 54 S CA 1.056 59.227 58.200 -0.049 0.000 0.965 54 S CB -0.194 62.983 63.200 -0.039 0.000 0.773 54 S HN 0.613 nan 8.310 nan 0.000 0.504 55 E N 0.377 120.542 120.200 -0.059 0.000 2.190 55 E HA 0.040 4.334 4.350 -0.093 0.000 0.191 55 E C 2.162 178.704 176.600 -0.096 0.000 0.978 55 E CA 0.469 56.831 56.400 -0.063 0.000 0.839 55 E CB -0.092 29.581 29.700 -0.045 0.000 0.787 55 E HN 0.337 nan 8.360 nan 0.000 0.473 56 V N 2.142 121.994 119.914 -0.103 0.000 2.358 56 V HA -0.273 3.791 4.120 -0.093 0.000 0.246 56 V C 2.491 178.430 176.094 -0.260 0.000 1.047 56 V CA 2.211 64.420 62.300 -0.151 0.000 1.035 56 V CB -1.485 30.286 31.823 -0.086 0.000 0.658 56 V HN 0.385 nan 8.190 nan 0.000 0.452 57 N N 0.210 118.804 118.700 -0.177 0.000 2.309 57 N HA -0.037 4.647 4.740 -0.093 0.000 0.182 57 N C 1.918 177.322 175.510 -0.176 0.000 1.018 57 N CA 1.800 54.745 53.050 -0.175 0.000 0.876 57 N CB -0.699 37.731 38.487 -0.095 0.000 0.972 57 N HN 0.531 nan 8.380 nan 0.000 0.434 58 L N -0.171 120.966 121.223 -0.143 0.000 2.275 58 L HA 0.532 4.816 4.340 -0.093 0.000 0.215 58 L C 3.171 179.957 176.870 -0.140 0.000 1.119 58 L CA 1.997 56.771 54.840 -0.110 0.000 0.790 58 L CB -1.856 40.160 42.059 -0.072 0.000 0.919 58 L HN 0.817 nan 8.230 nan 0.000 0.443 59 L N -1.566 119.525 121.223 -0.221 0.000 2.395 59 L HA 0.059 4.343 4.340 -0.093 0.000 0.218 59 L C 2.685 179.367 176.870 -0.315 0.000 1.130 59 L CA 1.566 56.255 54.840 -0.252 0.000 0.826 59 L CB -1.363 40.522 42.059 -0.290 0.000 0.941 59 L HN 0.655 nan 8.230 nan 0.000 0.451 60 R N -0.571 119.703 120.500 -0.377 0.000 2.235 60 R HA -0.104 4.180 4.340 -0.093 0.000 0.213 60 R C 2.066 178.329 176.300 -0.063 0.000 1.059 60 R CA 1.072 57.037 56.100 -0.225 0.000 0.997 60 R CB -0.054 30.144 30.300 -0.170 0.000 0.884 60 R HN 0.852 nan 8.270 nan 0.000 0.462 61 E N 1.135 121.290 120.200 -0.074 0.000 2.028 61 E HA -0.075 4.220 4.350 -0.093 0.000 0.191 61 E C -0.013 176.574 176.600 -0.022 0.000 0.988 61 E CA 0.668 57.046 56.400 -0.038 0.000 0.799 61 E CB 0.182 29.859 29.700 -0.038 0.000 0.755 61 E HN 0.159 nan 8.360 nan 0.000 0.447 62 L N 2.031 123.237 121.223 -0.029 0.000 2.268 62 L HA 0.150 4.434 4.340 -0.093 0.000 0.289 62 L C -0.577 176.289 176.870 -0.006 0.000 1.064 62 L CA -0.389 54.440 54.840 -0.019 0.000 0.824 62 L CB 1.297 43.330 42.059 -0.042 0.000 1.202 62 L HN -0.219 nan 8.230 nan 0.000 0.433 63 K N 2.800 123.200 120.400 -0.000 0.000 2.268 63 K HA 0.386 4.650 4.320 -0.093 0.000 0.276 63 K C -0.739 175.872 176.600 0.018 0.000 1.080 63 K CA -0.519 55.755 56.287 -0.021 0.000 0.910 63 K CB 0.701 33.172 32.500 -0.048 0.000 1.163 63 K HN 0.440 nan 8.250 nan 0.000 0.465 64 H N 3.060 122.057 119.070 -0.122 0.000 2.954 64 H HA 0.236 4.736 4.556 -0.094 0.000 0.361 64 H C -2.240 172.967 175.328 -0.202 0.000 1.122 64 H CA -2.015 53.945 56.048 -0.147 0.000 1.217 64 H CB 2.810 32.502 29.762 -0.116 0.000 1.776 64 H HN 0.286 nan 8.280 nan 0.000 0.533 65 P HA -0.104 nan 4.420 nan 0.000 0.218 65 P C 0.094 177.215 177.300 -0.297 0.000 1.146 65 P CA 1.243 63.976 63.100 -0.611 0.000 0.813 65 P CB 0.394 31.340 31.700 -1.257 0.000 0.778 66 N N -0.994 117.670 118.700 -0.059 0.000 2.238 66 N HA 0.246 4.930 4.740 -0.093 0.000 0.222 66 N C -0.006 175.553 175.510 0.081 0.000 1.133 66 N CA -0.159 52.935 53.050 0.075 0.000 0.854 66 N CB 0.235 38.795 38.487 0.122 0.000 1.041 66 N HN 0.151 nan 8.380 nan 0.000 0.510 67 I N 0.875 121.486 120.570 0.069 0.000 2.466 67 I HA 0.225 4.339 4.170 -0.093 0.000 0.289 67 I C -0.176 175.938 176.117 -0.006 0.000 1.026 67 I CA -1.148 60.149 61.300 -0.006 0.000 1.078 67 I CB 2.307 40.278 38.000 -0.049 0.000 1.249 67 I HN -0.237 nan 8.210 nan 0.000 0.429 68 V N 6.242 126.154 119.914 -0.003 0.000 2.625 68 V HA -0.029 4.036 4.120 -0.093 0.000 0.305 68 V C 0.837 176.936 176.094 0.009 0.000 1.055 68 V CA 0.246 62.545 62.300 -0.001 0.000 1.209 68 V CB -0.261 31.538 31.823 -0.041 0.000 0.877 68 V HN 0.634 nan 8.190 nan 0.000 0.489 69 R N 3.382 123.903 120.500 0.034 0.000 2.349 69 R HA 0.255 4.539 4.340 -0.093 0.000 0.299 69 R C -0.721 175.631 176.300 0.088 0.000 1.027 69 R CA -0.559 55.546 56.100 0.009 0.000 0.958 69 R CB 1.128 31.376 30.300 -0.086 0.000 1.047 69 R HN 0.742 nan 8.270 nan 0.000 0.468 70 Y N 3.044 123.300 120.300 -0.072 0.000 2.304 70 Y HA 0.060 4.548 4.550 -0.103 0.000 0.328 70 Y C -0.343 175.503 175.900 -0.090 0.000 1.123 70 Y CA 0.229 58.325 58.100 -0.007 0.000 1.218 70 Y CB 0.713 39.160 38.460 -0.021 0.000 1.207 70 Y HN 0.620 nan 8.280 nan 0.000 0.495 71 Y N 1.734 121.621 120.300 -0.687 0.000 2.664 71 Y HA 0.254 4.745 4.550 -0.099 0.000 0.278 71 Y C -0.025 175.428 175.900 -0.744 0.000 1.130 71 Y CA 0.212 57.995 58.100 -0.527 0.000 1.260 71 Y CB 0.793 39.121 38.460 -0.221 0.000 1.369 71 Y HN 0.607 nan 8.280 nan 0.000 0.499 72 D N -1.074 118.844 120.400 -0.802 0.000 2.648 72 D HA 0.330 4.914 4.640 -0.093 0.000 0.244 72 D C -1.520 174.737 176.300 -0.071 0.000 1.244 72 D CA -0.785 53.035 54.000 -0.300 0.000 0.772 72 D CB 1.227 42.041 40.800 0.023 0.000 1.379 72 D HN 0.107 nan 8.370 nan 0.000 0.428 73 R N 1.559 122.149 120.500 0.150 0.000 2.628 73 R HA 0.814 5.098 4.340 -0.093 0.000 0.288 73 R C -1.107 175.288 176.300 0.158 0.000 0.980 73 R CA -0.859 55.365 56.100 0.205 0.000 0.891 73 R CB 1.277 31.733 30.300 0.260 0.000 1.188 73 R HN 0.323 nan 8.270 nan 0.000 0.450 74 I N 3.509 124.175 120.570 0.161 0.000 2.545 74 I HA 0.434 4.548 4.170 -0.093 0.000 0.292 74 I C -0.472 175.745 176.117 0.167 0.000 1.040 74 I CA -0.988 60.421 61.300 0.181 0.000 1.068 74 I CB 2.365 40.492 38.000 0.211 0.000 1.251 74 I HN 0.524 nan 8.210 nan 0.000 0.424 75 I N 4.821 125.467 120.570 0.127 0.000 2.378 75 I HA 0.344 4.459 4.170 -0.093 0.000 0.291 75 I C -0.509 175.697 176.117 0.148 0.000 0.992 75 I CA -0.270 61.092 61.300 0.103 0.000 1.154 75 I CB 1.505 39.515 38.000 0.017 0.000 1.315 75 I HN 0.596 nan 8.210 nan 0.000 0.448 82 L N 3.157 124.250 121.223 -0.217 0.000 2.333 82 L HA 0.771 5.055 4.340 -0.093 0.000 0.280 82 L C -1.826 174.780 176.870 -0.440 0.000 1.004 82 L CA -0.504 54.221 54.840 -0.192 0.000 0.820 82 L CB 0.862 42.912 42.059 -0.015 0.000 1.247 82 L HN 0.720 nan 8.230 nan 0.000 0.416 83 Y N 5.692 125.889 120.300 -0.171 0.000 2.331 83 Y HA 0.576 5.068 4.550 -0.096 0.000 0.338 83 Y C -0.186 175.670 175.900 -0.074 0.000 0.976 83 Y CA -0.587 57.340 58.100 -0.289 0.000 1.137 83 Y CB 1.321 39.414 38.460 -0.611 0.000 1.172 83 Y HN 0.414 nan 8.280 nan 0.000 0.478 84 I N 4.535 125.189 120.570 0.140 0.000 2.328 84 I HA 0.282 4.396 4.170 -0.093 0.000 0.287 84 I C -0.757 175.480 176.117 0.200 0.000 1.012 84 I CA -0.817 60.597 61.300 0.190 0.000 1.195 84 I CB 1.000 39.100 38.000 0.165 0.000 1.350 84 I HN 0.281 nan 8.210 nan 0.000 0.464 85 V N 7.513 127.505 119.914 0.130 0.000 2.385 85 V HA 0.384 4.448 4.120 -0.093 0.000 0.269 85 V C 0.398 176.524 176.094 0.054 0.000 1.043 85 V CA -0.193 62.129 62.300 0.036 0.000 0.906 85 V CB 0.942 32.684 31.823 -0.134 0.000 0.995 85 V HN 0.605 nan 8.190 nan 0.000 0.467 86 M N 2.454 122.099 119.600 0.074 0.000 2.777 86 M HA 0.494 4.918 4.480 -0.093 0.000 0.307 86 M C 0.078 176.437 176.300 0.098 0.000 1.228 86 M CA -0.908 54.474 55.300 0.137 0.000 0.871 86 M CB 1.366 34.009 32.600 0.073 0.000 1.721 86 M HN 0.613 nan 8.290 nan 0.000 0.487 87 E N 0.782 121.109 120.200 0.211 0.000 2.502 87 E HA -0.083 4.211 4.350 -0.093 0.000 0.261 87 E C -1.526 175.113 176.600 0.065 0.000 0.974 87 E CA 0.212 56.709 56.400 0.161 0.000 0.936 87 E CB 0.548 30.358 29.700 0.183 0.000 0.926 87 E HN 0.428 nan 8.360 nan 0.000 0.459 88 Y N 4.371 124.623 120.300 -0.080 0.000 2.336 88 Y HA 0.217 4.710 4.550 -0.095 0.000 0.335 88 Y C -0.759 175.128 175.900 -0.023 0.000 1.046 88 Y CA -1.114 56.937 58.100 -0.080 0.000 1.198 88 Y CB 0.654 39.053 38.460 -0.103 0.000 1.182 88 Y HN 0.420 nan 8.280 nan 0.000 0.502 89 C N 7.722 126.704 119.300 -0.530 0.000 2.357 89 C HA 0.191 4.595 4.460 -0.093 0.000 0.300 89 C C 1.670 176.292 174.990 -0.614 0.000 1.074 89 C CA -0.744 58.028 59.018 -0.410 0.000 1.566 89 C CB -0.820 26.850 27.740 -0.117 0.000 1.791 89 C HN 1.051 nan 8.230 nan 0.000 0.415 90 E N 2.110 121.833 120.200 -0.795 0.000 2.114 90 E HA -0.204 4.090 4.350 -0.093 0.000 0.199 90 E C 2.097 178.612 176.600 -0.142 0.000 1.008 90 E CA 1.783 57.870 56.400 -0.522 0.000 0.810 90 E CB 0.050 29.642 29.700 -0.180 0.000 0.739 90 E HN 0.906 nan 8.360 nan 0.000 0.456 91 G N -0.206 108.555 108.800 -0.065 0.000 2.776 91 G HA2 0.183 4.087 3.960 -0.093 0.000 0.209 91 G HA3 0.183 4.087 3.960 -0.093 0.000 0.209 91 G C 0.769 175.705 174.900 0.059 0.000 1.145 91 G CA 0.531 45.644 45.100 0.021 0.000 0.791 91 G HN 0.630 nan 8.290 nan 0.000 0.530 92 G N 0.630 109.478 108.800 0.080 0.000 2.598 92 G HA2 -0.203 3.701 3.960 -0.093 0.000 0.244 92 G HA3 -0.203 3.701 3.960 -0.093 0.000 0.244 92 G C -0.184 174.851 174.900 0.225 0.000 1.302 92 G CA 0.039 45.246 45.100 0.177 0.000 0.903 92 G HN 0.765 nan 8.290 nan 0.000 0.575 93 D N -0.356 120.122 120.400 0.129 0.000 2.332 93 D HA 0.401 4.985 4.640 -0.093 0.000 0.252 93 D C 1.716 177.959 176.300 -0.095 0.000 1.050 93 D CA -0.666 53.238 54.000 -0.160 0.000 0.970 93 D CB 1.416 42.065 40.800 -0.251 0.000 1.141 93 D HN 0.375 nan 8.370 nan 0.000 0.485 94 L N 0.332 121.464 121.223 -0.153 0.000 2.217 94 L HA -0.110 4.174 4.340 -0.093 0.000 0.211 94 L C 2.570 179.431 176.870 -0.014 0.000 1.107 94 L CA 1.089 55.912 54.840 -0.028 0.000 0.783 94 L CB -0.358 41.687 42.059 -0.023 0.000 0.919 94 L HN 0.601 nan 8.230 nan 0.000 0.442 95 A N -0.678 122.112 122.820 -0.050 0.000 1.933 95 A HA -0.186 4.078 4.320 -0.093 0.000 0.218 95 A C 2.453 180.038 177.584 0.001 0.000 1.175 95 A CA 2.027 54.052 52.037 -0.020 0.000 0.628 95 A CB -0.438 18.545 19.000 -0.028 0.000 0.814 95 A HN 0.392 nan 8.150 nan 0.000 0.444 96 S N -0.513 115.190 115.700 0.004 0.000 2.383 96 S HA -0.092 4.322 4.470 -0.093 0.000 0.227 96 S C 1.855 176.458 174.600 0.005 0.000 1.026 96 S CA 1.216 59.425 58.200 0.014 0.000 0.981 96 S CB -0.360 62.857 63.200 0.029 0.000 0.818 96 S HN 0.340 nan 8.310 nan 0.000 0.472 97 V N 2.160 122.076 119.914 0.003 0.000 2.295 97 V HA -0.178 3.886 4.120 -0.093 0.000 0.246 97 V C 2.057 178.148 176.094 -0.005 0.000 1.049 97 V CA 1.580 63.870 62.300 -0.017 0.000 1.024 97 V CB -0.612 31.206 31.823 -0.008 0.000 0.648 97 V HN 0.444 nan 8.190 nan 0.000 0.447 98 I N -0.298 120.285 120.570 0.020 0.000 2.179 98 I HA -0.252 3.862 4.170 -0.093 0.000 0.242 98 I C 2.570 178.694 176.117 0.012 0.000 1.088 98 I CA 1.923 63.239 61.300 0.026 0.000 1.357 98 I CB -0.674 37.345 38.000 0.032 0.000 1.051 98 I HN 0.296 nan 8.210 nan 0.000 0.409 99 T N 0.466 115.025 114.554 0.007 0.000 2.684 99 T HA -0.266 4.028 4.350 -0.093 0.000 0.267 99 T C 1.967 176.664 174.700 -0.005 0.000 1.036 99 T CA 1.583 63.685 62.100 0.004 0.000 1.148 99 T CB -0.205 68.669 68.868 0.009 0.000 0.863 99 T HN 0.296 nan 8.240 nan 0.000 0.436 100 K N 0.383 120.777 120.400 -0.010 0.000 2.097 100 K HA -0.071 4.194 4.320 -0.093 0.000 0.205 100 K C 2.513 179.094 176.600 -0.031 0.000 1.050 100 K CA 1.329 57.604 56.287 -0.021 0.000 0.938 100 K CB -0.528 31.955 32.500 -0.027 0.000 0.718 100 K HN 0.369 nan 8.250 nan 0.000 0.442 101 G N 0.237 109.021 108.800 -0.027 0.000 2.421 101 G HA2 -0.241 3.663 3.960 -0.093 0.000 0.216 101 G HA3 -0.241 3.663 3.960 -0.093 0.000 0.216 101 G C 1.424 176.291 174.900 -0.055 0.000 1.171 101 G CA 1.404 46.484 45.100 -0.032 0.000 0.775 101 G HN 0.324 nan 8.290 nan 0.000 0.543 102 T N 0.341 114.873 114.554 -0.036 0.000 2.684 102 T HA -0.116 4.179 4.350 -0.093 0.000 0.267 102 T C 2.222 176.893 174.700 -0.049 0.000 1.036 102 T CA 1.605 63.678 62.100 -0.044 0.000 1.148 102 T CB -0.170 68.688 68.868 -0.017 0.000 0.863 102 T HN 0.369 nan 8.240 nan 0.000 0.436 103 K N 0.888 121.267 120.400 -0.034 0.000 2.026 103 K HA -0.106 4.158 4.320 -0.093 0.000 0.208 103 K C 1.935 178.511 176.600 -0.041 0.000 1.048 103 K CA 1.506 57.775 56.287 -0.030 0.000 0.929 103 K CB -0.050 32.439 32.500 -0.019 0.000 0.713 103 K HN 0.333 nan 8.250 nan 0.000 0.439 104 E N -0.003 120.168 120.200 -0.049 0.000 2.489 104 E HA 0.031 4.326 4.350 -0.093 0.000 0.193 104 E C -0.585 175.968 176.600 -0.077 0.000 1.057 104 E CA -0.150 56.217 56.400 -0.054 0.000 0.866 104 E CB 0.400 30.071 29.700 -0.048 0.000 0.916 104 E HN 0.155 nan 8.360 nan 0.000 0.500 105 R N 0.610 121.048 120.500 -0.104 0.000 3.336 105 R HA -0.189 4.095 4.340 -0.093 0.000 0.260 105 R C -0.616 175.563 176.300 -0.203 0.000 1.032 105 R CA 0.556 56.561 56.100 -0.158 0.000 0.693 105 R CB -2.491 27.737 30.300 -0.119 0.000 1.134 105 R HN 0.215 nan 8.270 nan 0.000 0.433 106 Q N 0.115 119.794 119.800 -0.201 0.000 2.295 106 Q HA 0.354 4.638 4.340 -0.093 0.000 0.259 106 Q C -1.174 174.760 176.000 -0.110 0.000 0.966 106 Q CA -0.554 55.157 55.803 -0.153 0.000 0.763 106 Q CB 0.945 29.637 28.738 -0.077 0.000 1.283 106 Q HN 0.242 nan 8.270 nan 0.000 0.445 107 Y N 2.856 123.154 120.300 -0.003 0.000 2.497 107 Y HA 0.079 4.573 4.550 -0.093 0.000 0.334 107 Y C 0.483 176.416 175.900 0.055 0.000 1.199 107 Y CA -0.665 57.458 58.100 0.038 0.000 1.425 107 Y CB 0.665 39.135 38.460 0.016 0.000 1.291 107 Y HN 0.372 nan 8.280 nan 0.000 0.562 108 L N 3.530 124.942 121.223 0.315 0.000 2.453 108 L HA -0.034 4.250 4.340 -0.093 0.000 0.272 108 L C 0.395 177.446 176.870 0.301 0.000 1.182 108 L CA 0.135 55.113 54.840 0.230 0.000 0.858 108 L CB -0.062 42.150 42.059 0.255 0.000 1.120 108 L HN 0.695 nan 8.230 nan 0.000 0.474 109 D N 2.111 122.637 120.400 0.209 0.000 2.571 109 D HA -0.139 4.445 4.640 -0.093 0.000 0.231 109 D C 1.130 177.623 176.300 0.322 0.000 1.133 109 D CA 0.388 54.515 54.000 0.213 0.000 0.862 109 D CB 0.800 41.704 40.800 0.173 0.000 1.179 109 D HN 0.668 nan 8.370 nan 0.000 0.474 110 E N 2.396 122.777 120.200 0.303 0.000 2.118 110 E HA -0.230 4.064 4.350 -0.093 0.000 0.195 110 E C 1.196 177.902 176.600 0.176 0.000 0.992 110 E CA 1.114 57.696 56.400 0.304 0.000 0.804 110 E CB 0.223 30.082 29.700 0.264 0.000 0.741 110 E HN 0.446 nan 8.360 nan 0.000 0.458 111 E N -0.069 120.257 120.200 0.210 0.000 2.118 111 E HA -0.196 4.098 4.350 -0.093 0.000 0.195 111 E C 1.823 178.551 176.600 0.213 0.000 0.992 111 E CA 0.916 57.462 56.400 0.243 0.000 0.804 111 E CB -0.366 29.510 29.700 0.293 0.000 0.741 111 E HN 0.380 nan 8.360 nan 0.000 0.458 112 F N 1.261 121.266 119.950 0.092 0.000 2.146 112 F HA -0.173 4.298 4.527 -0.094 0.000 0.298 112 F C 2.178 177.976 175.800 -0.002 0.000 1.096 112 F CA 0.869 58.903 58.000 0.057 0.000 1.275 112 F CB -0.147 38.888 39.000 0.059 0.000 1.008 112 F HN -0.216 nan 8.300 nan 0.000 0.480 113 V N 0.817 120.713 119.914 -0.031 0.000 2.407 113 V HA -0.293 3.771 4.120 -0.093 0.000 0.248 113 V C 2.463 178.379 176.094 -0.296 0.000 1.055 113 V CA 1.824 63.997 62.300 -0.211 0.000 1.049 113 V CB -0.769 30.948 31.823 -0.177 0.000 0.662 113 V HN 0.377 nan 8.190 nan 0.000 0.455 114 L N -0.617 120.440 121.223 -0.276 0.000 2.093 114 L HA -0.118 4.166 4.340 -0.093 0.000 0.208 114 L C 2.822 179.426 176.870 -0.443 0.000 1.085 114 L CA 1.399 55.968 54.840 -0.452 0.000 0.755 114 L CB -0.584 41.006 42.059 -0.782 0.000 0.904 114 L HN 0.255 nan 8.230 nan 0.000 0.435 115 R N -0.406 119.916 120.500 -0.297 0.000 2.073 115 R HA -0.124 4.161 4.340 -0.093 0.000 0.234 115 R C 2.249 178.377 176.300 -0.286 0.000 1.134 115 R CA 1.328 57.305 56.100 -0.204 0.000 0.952 115 R CB -0.643 29.592 30.300 -0.108 0.000 0.850 115 R HN 0.199 nan 8.270 nan 0.000 0.433 116 V N 1.754 121.410 119.914 -0.430 0.000 2.295 116 V HA -0.290 3.774 4.120 -0.093 0.000 0.246 116 V C 2.488 178.429 176.094 -0.254 0.000 1.049 116 V CA 1.938 64.011 62.300 -0.378 0.000 1.024 116 V CB -0.478 31.049 31.823 -0.493 0.000 0.648 116 V HN 0.348 nan 8.190 nan 0.000 0.447 117 M N -0.090 119.353 119.600 -0.262 0.000 2.082 117 M HA -0.231 4.193 4.480 -0.093 0.000 0.258 117 M C 2.201 178.388 176.300 -0.188 0.000 1.069 117 M CA 2.602 57.777 55.300 -0.209 0.000 1.102 117 M CB -0.402 32.066 32.600 -0.221 0.000 1.336 117 M HN 0.427 nan 8.290 nan 0.000 0.404 118 T N 0.519 114.933 114.554 -0.233 0.000 2.674 118 T HA -0.184 4.110 4.350 -0.093 0.000 0.265 118 T C 1.725 176.303 174.700 -0.204 0.000 1.039 118 T CA 1.821 63.768 62.100 -0.255 0.000 1.150 118 T CB -0.348 68.292 68.868 -0.381 0.000 0.864 118 T HN 0.559 nan 8.240 nan 0.000 0.427 119 Q N 0.285 119.981 119.800 -0.173 0.000 2.167 119 Q HA 0.096 4.380 4.340 -0.093 0.000 0.202 119 Q C 2.382 178.347 176.000 -0.058 0.000 0.970 119 Q CA 0.864 56.614 55.803 -0.088 0.000 0.855 119 Q CB -0.264 28.441 28.738 -0.055 0.000 0.911 119 Q HN 0.458 nan 8.270 nan 0.000 0.438 120 L N -0.130 121.041 121.223 -0.085 0.000 2.179 120 L HA -0.105 4.180 4.340 -0.093 0.000 0.208 120 L C 2.230 179.062 176.870 -0.063 0.000 1.096 120 L CA 0.956 55.756 54.840 -0.067 0.000 0.779 120 L CB -0.381 41.639 42.059 -0.066 0.000 0.922 120 L HN 0.235 nan 8.230 nan 0.000 0.443 121 T N 0.428 114.941 114.554 -0.068 0.000 2.746 121 T HA -0.149 4.146 4.350 -0.093 0.000 0.267 121 T C 1.962 176.633 174.700 -0.048 0.000 1.039 121 T CA 1.178 63.246 62.100 -0.052 0.000 1.142 121 T CB -0.195 68.643 68.868 -0.049 0.000 0.866 121 T HN 0.176 nan 8.240 nan 0.000 0.444 122 L N 0.766 121.972 121.223 -0.028 0.000 2.093 122 L HA -0.023 4.261 4.340 -0.093 0.000 0.208 122 L C 3.013 179.842 176.870 -0.068 0.000 1.085 122 L CA 1.031 55.882 54.840 0.019 0.000 0.755 122 L CB -0.659 41.474 42.059 0.123 0.000 0.904 122 L HN 0.223 nan 8.230 nan 0.000 0.435 123 A N 0.170 122.937 122.820 -0.088 0.000 1.908 123 A HA -0.186 4.078 4.320 -0.093 0.000 0.218 123 A C 2.277 179.702 177.584 -0.265 0.000 1.181 123 A CA 1.550 53.459 52.037 -0.212 0.000 0.627 123 A CB -0.724 18.201 19.000 -0.124 0.000 0.818 123 A HN 0.355 nan 8.150 nan 0.000 0.445 124 L N -0.792 120.304 121.223 -0.211 0.000 2.056 124 L HA -0.197 4.088 4.340 -0.093 0.000 0.207 124 L C 2.648 179.235 176.870 -0.471 0.000 1.078 124 L CA 1.876 56.504 54.840 -0.353 0.000 0.749 124 L CB -0.437 41.467 42.059 -0.258 0.000 0.901 124 L HN 0.506 nan 8.230 nan 0.000 0.433 125 K N 0.313 120.579 120.400 -0.223 0.000 2.074 125 K HA -0.289 3.975 4.320 -0.093 0.000 0.209 125 K C 2.049 178.581 176.600 -0.113 0.000 1.048 125 K CA 1.988 58.216 56.287 -0.098 0.000 0.926 125 K CB 0.053 32.542 32.500 -0.019 0.000 0.713 125 K HN 0.091 nan 8.250 nan 0.000 0.444 126 E N 0.541 120.606 120.200 -0.224 0.000 2.028 126 E HA -0.136 4.158 4.350 -0.093 0.000 0.191 126 E C 1.902 178.410 176.600 -0.153 0.000 0.988 126 E CA 1.668 57.922 56.400 -0.243 0.000 0.799 126 E CB -0.574 28.770 29.700 -0.594 0.000 0.755 126 E HN 0.395 nan 8.360 nan 0.000 0.447 127 C N 0.366 119.552 119.300 -0.189 0.000 2.391 127 C HA -0.174 4.230 4.460 -0.093 0.000 0.276 127 C C 2.454 177.496 174.990 0.086 0.000 1.217 127 C CA 1.508 60.491 59.018 -0.058 0.000 1.766 127 C CB -1.508 26.215 27.740 -0.028 0.000 2.046 127 C HN 0.571 nan 8.230 nan 0.000 0.475 128 H N -0.784 118.320 119.070 0.056 0.000 2.462 128 H HA -0.053 4.447 4.556 -0.093 0.000 0.292 128 H C 2.530 177.883 175.328 0.041 0.000 1.049 128 H CA 0.742 56.830 56.048 0.067 0.000 1.334 128 H CB -0.019 29.779 29.762 0.060 0.000 1.404 128 H HN 0.443 nan 8.280 nan 0.000 0.544 129 R N 0.189 120.766 120.500 0.128 0.000 2.075 129 R HA -0.135 4.149 4.340 -0.093 0.000 0.232 129 R C 2.675 179.010 176.300 0.059 0.000 1.126 129 R CA 0.904 57.047 56.100 0.073 0.000 0.963 129 R CB -0.074 30.249 30.300 0.038 0.000 0.858 129 R HN 0.004 nan 8.270 nan 0.000 0.435 130 R N 0.771 121.302 120.500 0.051 0.000 2.096 130 R HA -0.045 4.239 4.340 -0.093 0.000 0.240 130 R C 0.899 177.232 176.300 0.055 0.000 1.139 130 R CA 1.725 57.850 56.100 0.042 0.000 0.952 130 R CB -0.646 29.673 30.300 0.033 0.000 0.854 130 R HN 0.295 nan 8.270 nan 0.000 0.436 142 L N 3.259 124.604 121.223 0.204 0.000 2.358 142 L HA 0.397 4.681 4.340 -0.093 0.000 0.274 142 L C 0.707 177.674 176.870 0.161 0.000 1.136 142 L CA 0.140 55.128 54.840 0.246 0.000 0.970 142 L CB 0.430 42.645 42.059 0.259 0.000 1.314 142 L HN 0.066 nan 8.230 nan 0.000 0.427 143 K N 3.189 123.605 120.400 0.026 0.000 2.118 143 K HA 0.428 4.692 4.320 -0.093 0.000 0.254 143 K C -1.572 174.988 176.600 -0.066 0.000 0.961 143 K CA -1.649 54.556 56.287 -0.138 0.000 0.876 143 K CB 1.335 33.732 32.500 -0.172 0.000 1.077 143 K HN 0.005 nan 8.250 nan 0.000 0.440 144 P HA -0.209 nan 4.420 nan 0.000 0.218 144 P C 0.675 177.877 177.300 -0.163 0.000 1.148 144 P CA 1.118 64.176 63.100 -0.069 0.000 0.822 144 P CB 0.145 31.834 31.700 -0.018 0.000 0.784 145 A N -0.620 122.116 122.820 -0.140 0.000 2.070 145 A HA -0.176 4.088 4.320 -0.093 0.000 0.220 145 A C 1.993 179.423 177.584 -0.258 0.000 1.159 145 A CA 1.715 53.660 52.037 -0.154 0.000 0.656 145 A CB -1.325 17.645 19.000 -0.050 0.000 0.800 145 A HN 0.164 nan 8.150 nan 0.000 0.453 146 N N -0.733 117.838 118.700 -0.215 0.000 2.238 146 N HA 0.186 4.870 4.740 -0.093 0.000 0.222 146 N C -0.964 174.373 175.510 -0.288 0.000 1.133 146 N CA 0.112 53.079 53.050 -0.138 0.000 0.854 146 N CB 0.388 38.916 38.487 0.068 0.000 1.041 146 N HN 0.047 nan 8.380 nan 0.000 0.510 147 V N 1.330 120.894 119.914 -0.584 0.000 2.540 147 V HA 0.524 4.589 4.120 -0.093 0.000 0.302 147 V C -0.803 174.876 176.094 -0.692 0.000 1.035 147 V CA -0.704 61.349 62.300 -0.412 0.000 0.873 147 V CB 1.163 32.881 31.823 -0.175 0.000 0.992 147 V HN -0.064 nan 8.190 nan 0.000 0.428 148 F N 4.012 123.971 119.950 0.014 0.000 2.579 148 F HA 0.748 5.221 4.527 -0.090 0.000 0.324 148 F C -0.225 175.590 175.800 0.024 0.000 1.058 148 F CA -0.859 57.151 58.000 0.016 0.000 0.944 148 F CB 1.897 40.895 39.000 -0.004 0.000 1.245 148 F HN 0.161 nan 8.300 nan 0.000 0.477 149 L N 2.088 123.439 121.223 0.214 0.000 2.362 149 L HA 0.429 4.713 4.340 -0.093 0.000 0.275 149 L C -0.683 176.237 176.870 0.083 0.000 0.998 149 L CA -0.997 53.932 54.840 0.148 0.000 0.820 149 L CB 1.685 43.843 42.059 0.165 0.000 1.270 149 L HN 0.621 nan 8.230 nan 0.000 0.415 150 D N 1.695 122.136 120.400 0.068 0.000 2.478 150 D HA 0.134 4.718 4.640 -0.093 0.000 0.274 150 D C 1.082 177.401 176.300 0.033 0.000 1.234 150 D CA -0.376 53.632 54.000 0.013 0.000 1.069 150 D CB 1.019 41.842 40.800 0.038 0.000 1.113 150 D HN 0.516 nan 8.370 nan 0.000 0.571 151 G N -1.409 107.409 108.800 0.029 0.000 2.920 151 G HA2 -0.048 3.856 3.960 -0.093 0.000 0.208 151 G HA3 -0.048 3.856 3.960 -0.093 0.000 0.208 151 G C 0.722 175.668 174.900 0.077 0.000 1.159 151 G CA -0.116 45.016 45.100 0.053 0.000 0.784 151 G HN 0.404 nan 8.290 nan 0.000 0.535 152 K N -0.153 120.306 120.400 0.098 0.000 2.646 152 K HA 0.269 4.533 4.320 -0.093 0.000 0.206 152 K C 0.745 177.433 176.600 0.146 0.000 1.069 152 K CA -0.225 56.132 56.287 0.117 0.000 1.067 152 K CB 0.471 33.051 32.500 0.133 0.000 0.807 152 K HN 0.160 nan 8.250 nan 0.000 0.482 153 Q N -0.704 119.187 119.800 0.150 0.000 2.324 153 Q HA -0.195 4.089 4.340 -0.093 0.000 0.200 153 Q C -0.596 175.516 176.000 0.186 0.000 0.645 153 Q CA 0.640 56.556 55.803 0.189 0.000 1.377 153 Q CB -1.177 27.675 28.738 0.190 0.000 1.486 153 Q HN 0.384 nan 8.270 nan 0.000 0.796 154 N N 0.609 119.409 118.700 0.166 0.000 2.530 154 N HA 0.367 5.051 4.740 -0.093 0.000 0.277 154 N C -0.297 175.278 175.510 0.108 0.000 1.168 154 N CA -0.027 53.110 53.050 0.145 0.000 0.979 154 N CB 1.338 39.918 38.487 0.155 0.000 1.141 154 N HN -0.091 nan 8.380 nan 0.000 0.459 155 V N 1.983 121.938 119.914 0.068 0.000 2.459 155 V HA 0.391 4.455 4.120 -0.093 0.000 0.295 155 V C -0.025 176.094 176.094 0.043 0.000 1.029 155 V CA -0.691 61.632 62.300 0.038 0.000 0.874 155 V CB 1.503 33.299 31.823 -0.045 0.000 0.985 155 V HN 0.501 nan 8.190 nan 0.000 0.438 156 K N 4.332 124.775 120.400 0.073 0.000 2.443 156 K HA 0.552 4.816 4.320 -0.093 0.000 0.252 156 K C -1.296 175.363 176.600 0.099 0.000 0.933 156 K CA -0.960 55.375 56.287 0.079 0.000 0.792 156 K CB 2.935 35.493 32.500 0.097 0.000 1.185 156 K HN 0.457 nan 8.250 nan 0.000 0.425 157 L N 1.852 123.089 121.223 0.022 0.000 2.331 157 L HA 0.291 4.575 4.340 -0.093 0.000 0.278 157 L C 0.397 177.262 176.870 -0.009 0.000 1.106 157 L CA 0.492 55.315 54.840 -0.029 0.000 0.824 157 L CB 0.910 42.877 42.059 -0.153 0.000 1.142 157 L HN 0.798 nan 8.230 nan 0.000 0.443 158 G N 3.046 111.898 108.800 0.087 0.000 2.398 158 G HA2 0.095 3.999 3.960 -0.093 0.000 0.246 158 G HA3 0.095 3.999 3.960 -0.093 0.000 0.246 158 G C -0.430 174.367 174.900 -0.171 0.000 1.289 158 G CA -0.446 44.704 45.100 0.085 0.000 0.869 158 G HN 0.840 nan 8.290 nan 0.000 0.543 159 D N 1.511 121.826 120.400 -0.142 0.000 2.581 159 D HA -0.078 4.506 4.640 -0.093 0.000 0.238 159 D C 1.059 177.294 176.300 -0.109 0.000 1.145 159 D CA 0.229 54.121 54.000 -0.180 0.000 0.866 159 D CB 0.067 40.819 40.800 -0.080 0.000 1.151 159 D HN 0.318 nan 8.370 nan 0.000 0.500 160 F N 2.226 122.173 119.950 -0.005 0.000 2.216 160 F HA -0.025 4.444 4.527 -0.096 0.000 0.300 160 F C 2.530 178.313 175.800 -0.028 0.000 1.085 160 F CA 0.618 58.609 58.000 -0.014 0.000 1.326 160 F CB -0.019 38.966 39.000 -0.026 0.000 1.027 160 F HN 0.572 nan 8.300 nan 0.000 0.497 161 G N 0.055 108.934 108.800 0.131 0.000 2.443 161 G HA2 -0.206 3.698 3.960 -0.093 0.000 0.219 161 G HA3 -0.206 3.698 3.960 -0.093 0.000 0.219 161 G C 1.599 176.507 174.900 0.013 0.000 1.131 161 G CA 0.451 45.579 45.100 0.047 0.000 0.775 161 G HN 0.364 nan 8.290 nan 0.000 0.547 162 L N 0.488 121.714 121.223 0.005 0.000 2.072 162 L HA 0.173 4.457 4.340 -0.093 0.000 0.205 162 L C 3.101 179.958 176.870 -0.021 0.000 1.079 162 L CA 1.498 56.327 54.840 -0.018 0.000 0.752 162 L CB -0.195 41.849 42.059 -0.024 0.000 0.906 162 L HN 0.229 nan 8.230 nan 0.000 0.436 163 A N -0.280 122.556 122.820 0.027 0.000 2.019 163 A HA -0.210 4.054 4.320 -0.093 0.000 0.219 163 A C 2.275 179.869 177.584 0.017 0.000 1.164 163 A CA 1.530 53.587 52.037 0.033 0.000 0.644 163 A CB -0.472 18.592 19.000 0.106 0.000 0.805 163 A HN 0.451 nan 8.150 nan 0.000 0.449 164 R N -0.049 120.465 120.500 0.025 0.000 2.066 164 R HA -0.051 4.233 4.340 -0.093 0.000 0.232 164 R C 2.108 178.405 176.300 -0.004 0.000 1.131 164 R CA 1.727 57.833 56.100 0.009 0.000 0.955 164 R CB -0.479 29.826 30.300 0.009 0.000 0.851 164 R HN 0.783 nan 8.270 nan 0.000 0.432 165 I N -0.997 119.565 120.570 -0.014 0.000 2.439 165 I HA -0.051 4.063 4.170 -0.093 0.000 0.251 165 I C 0.786 176.890 176.117 -0.022 0.000 1.139 165 I CA 0.691 61.983 61.300 -0.014 0.000 1.438 165 I CB -0.331 37.658 38.000 -0.017 0.000 1.085 165 I HN -0.057 nan 8.210 nan 0.000 0.427 179 T N 2.166 116.501 114.554 -0.364 0.000 2.937 179 T HA 0.079 4.373 4.350 -0.093 0.000 0.260 179 T C 0.340 174.771 174.700 -0.447 0.000 1.051 179 T CA 2.049 63.929 62.100 -0.366 0.000 1.141 179 T CB -0.240 68.546 68.868 -0.136 0.000 0.879 179 T HN 0.332 nan 8.240 nan 0.000 0.459 180 P HA 0.157 nan 4.420 nan 0.000 0.217 180 P C 0.184 177.533 177.300 0.082 0.000 1.154 180 P CA 0.963 64.002 63.100 -0.103 0.000 0.841 180 P CB -0.002 31.678 31.700 -0.034 0.000 0.790 181 Y N -4.603 115.810 120.300 0.189 0.000 2.818 181 Y HA -0.338 4.156 4.550 -0.094 0.000 0.487 181 Y C 1.181 177.352 175.900 0.451 0.000 1.146 181 Y CA 1.465 59.752 58.100 0.311 0.000 2.839 181 Y CB -2.446 36.230 38.460 0.359 0.000 0.893 181 Y HN -0.020 nan 8.280 nan 0.000 0.545 182 Y N 1.489 121.976 120.300 0.313 0.000 2.470 182 Y HA 0.218 4.712 4.550 -0.092 0.000 0.302 182 Y C 1.178 177.318 175.900 0.401 0.000 1.194 182 Y CA -0.134 58.161 58.100 0.326 0.000 1.271 182 Y CB -0.627 37.954 38.460 0.202 0.000 1.092 182 Y HN 0.205 nan 8.280 nan 0.000 0.513 183 M N 0.260 120.106 119.600 0.410 0.000 2.383 183 M HA 0.327 4.751 4.480 -0.093 0.000 0.337 183 M C 0.432 176.682 176.300 -0.082 0.000 1.422 183 M CA -0.384 55.006 55.300 0.150 0.000 1.333 183 M CB -0.007 32.620 32.600 0.046 0.000 1.488 183 M HN 0.188 nan 8.290 nan 0.000 0.454 184 S N 3.241 118.760 115.700 -0.302 0.000 2.550 184 S HA 0.113 4.527 4.470 -0.093 0.000 0.285 184 S C -1.852 172.287 174.600 -0.768 0.000 1.326 184 S CA -0.699 56.867 58.200 -1.056 0.000 1.037 184 S CB -0.045 62.776 63.200 -0.632 0.000 0.838 184 S HN 0.553 nan 8.310 nan 0.000 0.519 185 P HA -0.081 nan 4.420 nan 0.000 0.219 185 P C 1.010 178.100 177.300 -0.350 0.000 1.146 185 P CA 1.273 64.039 63.100 -0.557 0.000 0.808 185 P CB 0.013 31.383 31.700 -0.550 0.000 0.779 186 E N -0.418 119.584 120.200 -0.331 0.000 2.028 186 E HA -0.203 4.091 4.350 -0.093 0.000 0.191 186 E C 2.192 178.700 176.600 -0.153 0.000 0.988 186 E CA 1.010 57.287 56.400 -0.206 0.000 0.799 186 E CB -0.930 28.662 29.700 -0.180 0.000 0.755 186 E HN 0.300 nan 8.360 nan 0.000 0.447 187 Q N 0.153 119.863 119.800 -0.150 0.000 2.135 187 Q HA -0.232 4.052 4.340 -0.093 0.000 0.204 187 Q C 2.148 178.086 176.000 -0.103 0.000 0.981 187 Q CA 1.635 57.382 55.803 -0.095 0.000 0.856 187 Q CB -0.093 28.601 28.738 -0.074 0.000 0.902 187 Q HN 0.380 nan 8.270 nan 0.000 0.425 188 M N 0.249 119.762 119.600 -0.146 0.000 2.098 188 M HA -0.092 4.332 4.480 -0.093 0.000 0.262 188 M C 0.733 176.967 176.300 -0.111 0.000 1.072 188 M CA 1.381 56.602 55.300 -0.132 0.000 1.133 188 M CB 0.083 32.577 32.600 -0.177 0.000 1.344 188 M HN 0.064 nan 8.290 nan 0.000 0.414 189 N N 0.751 119.376 118.700 -0.126 0.000 2.485 189 N HA -0.021 4.664 4.740 -0.093 0.000 0.199 189 N C -0.246 175.218 175.510 -0.077 0.000 1.236 189 N CA 0.280 53.271 53.050 -0.099 0.000 0.852 189 N CB -0.220 38.202 38.487 -0.109 0.000 1.018 189 N HN 0.279 nan 8.380 nan 0.000 0.457 190 R N -2.275 118.181 120.500 -0.073 0.000 3.770 190 R HA -0.149 4.135 4.340 -0.093 0.000 0.305 190 R C 0.241 176.512 176.300 -0.049 0.000 1.184 190 R CA 0.783 56.850 56.100 -0.054 0.000 0.823 190 R CB -3.043 27.230 30.300 -0.044 0.000 1.285 190 R HN 0.206 nan 8.270 nan 0.000 0.499 191 M N 0.364 119.927 119.600 -0.061 0.000 2.255 191 M HA 0.453 4.877 4.480 -0.093 0.000 0.336 191 M C 1.448 177.726 176.300 -0.037 0.000 1.135 191 M CA 0.079 55.347 55.300 -0.055 0.000 1.145 191 M CB 1.456 34.010 32.600 -0.076 0.000 1.473 191 M HN 0.606 nan 8.290 nan 0.000 0.462 192 S N 1.054 116.739 115.700 -0.025 0.000 2.579 192 S HA 0.287 4.702 4.470 -0.093 0.000 0.275 192 S C -0.433 174.177 174.600 0.016 0.000 1.345 192 S CA -0.652 57.552 58.200 0.007 0.000 1.031 192 S CB 0.019 63.222 63.200 0.005 0.000 0.892 192 S HN 0.814 nan 8.310 nan 0.000 0.529 193 Y N 3.161 123.422 120.300 -0.064 0.000 2.497 193 Y HA 0.346 4.842 4.550 -0.090 0.000 0.334 193 Y C -0.005 175.854 175.900 -0.068 0.000 1.199 193 Y CA 0.176 58.234 58.100 -0.069 0.000 1.425 193 Y CB 0.293 38.713 38.460 -0.067 0.000 1.291 193 Y HN 1.001 nan 8.280 nan 0.000 0.562 194 N N 1.596 119.727 118.700 -0.948 0.000 2.571 194 N HA 0.241 4.925 4.740 -0.093 0.000 0.273 194 N C -0.291 174.521 175.510 -1.163 0.000 1.340 194 N CA -0.727 51.780 53.050 -0.905 0.000 0.789 194 N CB 1.004 39.251 38.487 -0.400 0.000 1.514 194 N HN 0.644 nan 8.380 nan 0.000 0.499 195 E N -0.487 119.269 120.200 -0.739 0.000 2.204 195 E HA -0.093 4.201 4.350 -0.093 0.000 0.195 195 E C 0.743 177.172 176.600 -0.285 0.000 0.990 195 E CA 0.818 56.854 56.400 -0.607 0.000 0.821 195 E CB 0.046 29.292 29.700 -0.756 0.000 0.750 195 E HN 0.404 nan 8.360 nan 0.000 0.477 196 K N 0.306 120.567 120.400 -0.233 0.000 2.211 196 K HA -0.018 4.246 4.320 -0.093 0.000 0.203 196 K C 2.130 178.712 176.600 -0.031 0.000 1.050 196 K CA 0.598 56.833 56.287 -0.087 0.000 0.945 196 K CB -0.105 32.349 32.500 -0.077 0.000 0.732 196 K HN 0.000 nan 8.250 nan 0.000 0.451 197 S N 1.816 117.444 115.700 -0.119 0.000 2.383 197 S HA -0.141 4.273 4.470 -0.093 0.000 0.229 197 S C 1.312 176.017 174.600 0.174 0.000 1.030 197 S CA 1.420 59.622 58.200 0.004 0.000 1.002 197 S CB -0.189 62.987 63.200 -0.040 0.000 0.829 197 S HN 0.290 nan 8.310 nan 0.000 0.467 198 D N 1.350 121.858 120.400 0.180 0.000 2.178 198 D HA -0.034 4.550 4.640 -0.093 0.000 0.201 198 D C 1.811 178.237 176.300 0.209 0.000 0.980 198 D CA 0.612 54.770 54.000 0.262 0.000 0.842 198 D CB -0.242 40.794 40.800 0.393 0.000 0.948 198 D HN 0.276 nan 8.370 nan 0.000 0.472 199 I N 0.402 121.075 120.570 0.172 0.000 2.226 199 I HA -0.216 3.898 4.170 -0.093 0.000 0.245 199 I C 2.410 178.596 176.117 0.115 0.000 1.100 199 I CA 0.707 62.080 61.300 0.122 0.000 1.374 199 I CB -1.286 36.773 38.000 0.097 0.000 1.057 199 I HN 0.287 nan 8.210 nan 0.000 0.413 200 W N 2.489 123.781 121.300 -0.013 0.000 2.317 200 W HA -0.270 4.334 4.660 -0.094 0.000 0.318 200 W C 2.524 179.010 176.519 -0.055 0.000 1.227 200 W CA 2.203 59.526 57.345 -0.037 0.000 1.269 200 W CB -0.492 28.948 29.460 -0.034 0.000 1.155 200 W HN 0.113 nan 8.180 nan 0.000 0.484 201 S N 1.411 117.234 115.700 0.205 0.000 2.368 201 S HA -0.239 4.175 4.470 -0.093 0.000 0.225 201 S C 1.726 176.304 174.600 -0.036 0.000 1.030 201 S CA 1.529 59.803 58.200 0.122 0.000 0.999 201 S CB -0.949 62.440 63.200 0.316 0.000 0.844 201 S HN 0.288 nan 8.310 nan 0.000 0.459 202 L N 2.367 123.592 121.223 0.002 0.000 2.042 202 L HA -0.037 4.247 4.340 -0.093 0.000 0.210 202 L C 2.264 179.028 176.870 -0.177 0.000 1.076 202 L CA 2.118 56.929 54.840 -0.048 0.000 0.749 202 L CB -1.390 40.663 42.059 -0.011 0.000 0.893 202 L HN 0.302 nan 8.230 nan 0.000 0.432 203 G N -1.405 107.240 108.800 -0.259 0.000 2.418 203 G HA2 -0.277 3.628 3.960 -0.093 0.000 0.217 203 G HA3 -0.277 3.628 3.960 -0.093 0.000 0.217 203 G C 1.601 176.207 174.900 -0.490 0.000 1.158 203 G CA 1.014 45.897 45.100 -0.361 0.000 0.771 203 G HN 0.549 nan 8.290 nan 0.000 0.545 204 C N -0.120 118.751 119.300 -0.714 0.000 2.429 204 C HA 0.057 4.462 4.460 -0.093 0.000 0.277 204 C C 2.743 177.326 174.990 -0.680 0.000 1.262 204 C CA 0.737 59.208 59.018 -0.912 0.000 1.733 204 C CB -1.063 25.798 27.740 -1.465 0.000 2.010 204 C HN 0.511 nan 8.230 nan 0.000 0.483 205 L N 0.271 121.217 121.223 -0.461 0.000 2.005 205 L HA -0.115 4.169 4.340 -0.093 0.000 0.207 205 L C 2.422 179.227 176.870 -0.108 0.000 1.072 205 L CA 1.674 56.474 54.840 -0.067 0.000 0.744 205 L CB -0.352 41.769 42.059 0.103 0.000 0.895 205 L HN 0.317 nan 8.230 nan 0.000 0.433 206 L N -1.362 119.759 121.223 -0.169 0.000 2.083 206 L HA -0.256 4.028 4.340 -0.093 0.000 0.209 206 L C 2.516 179.241 176.870 -0.242 0.000 1.083 206 L CA 1.326 56.047 54.840 -0.200 0.000 0.752 206 L CB -0.745 41.185 42.059 -0.215 0.000 0.899 206 L HN 0.343 nan 8.230 nan 0.000 0.433 207 Y N 0.986 121.064 120.300 -0.370 0.000 2.114 207 Y HA -0.313 4.181 4.550 -0.093 0.000 0.284 207 Y C 2.698 178.410 175.900 -0.312 0.000 1.143 207 Y CA 2.078 59.937 58.100 -0.400 0.000 1.135 207 Y CB -0.115 38.029 38.460 -0.528 0.000 0.980 207 Y HN 0.172 nan 8.280 nan 0.000 0.499 208 E N -0.400 119.790 120.200 -0.016 0.000 2.118 208 E HA -0.248 4.046 4.350 -0.093 0.000 0.195 208 E C 2.106 178.667 176.600 -0.065 0.000 0.992 208 E CA 1.224 57.620 56.400 -0.008 0.000 0.804 208 E CB -0.318 29.410 29.700 0.047 0.000 0.741 208 E HN 0.444 nan 8.360 nan 0.000 0.458 209 L N 0.392 121.562 121.223 -0.087 0.000 2.083 209 L HA -0.207 4.077 4.340 -0.093 0.000 0.209 209 L C 2.262 179.062 176.870 -0.117 0.000 1.083 209 L CA 1.528 56.335 54.840 -0.054 0.000 0.752 209 L CB -0.508 41.516 42.059 -0.059 0.000 0.899 209 L HN 0.344 nan 8.230 nan 0.000 0.433 210 C N -1.544 117.546 119.300 -0.350 0.000 2.476 210 C HA 0.052 4.456 4.460 -0.093 0.000 0.278 210 C C 2.784 177.576 174.990 -0.329 0.000 1.274 210 C CA 0.538 59.210 59.018 -0.576 0.000 1.713 210 C CB -1.355 25.755 27.740 -1.050 0.000 2.039 210 C HN 0.632 nan 8.230 nan 0.000 0.484 211 A N -0.481 122.099 122.820 -0.400 0.000 2.178 211 A HA 0.361 4.625 4.320 -0.093 0.000 0.211 211 A C 1.335 178.948 177.584 0.048 0.000 1.157 211 A CA 0.313 52.194 52.037 -0.260 0.000 0.780 211 A CB -0.463 18.258 19.000 -0.465 0.000 0.828 211 A HN 0.651 nan 8.150 nan 0.000 0.476 212 L N -1.939 119.312 121.223 0.047 0.000 4.367 212 L HA -0.254 4.031 4.340 -0.093 0.000 0.424 212 L C 0.113 177.004 176.870 0.035 0.000 1.152 212 L CA 0.974 55.859 54.840 0.074 0.000 0.974 212 L CB -2.100 40.034 42.059 0.124 0.000 2.012 212 L HN 0.786 nan 8.230 nan 0.000 0.922 213 M N -2.767 116.846 119.600 0.022 0.000 2.470 213 M HA 0.746 5.170 4.480 -0.093 0.000 0.285 213 M C -2.857 173.459 176.300 0.027 0.000 1.213 213 M CA -2.005 53.295 55.300 -0.000 0.000 0.901 213 M CB 2.328 34.935 32.600 0.011 0.000 1.718 213 M HN -0.344 nan 8.290 nan 0.000 0.469 214 P HA 0.202 nan 4.420 nan 0.000 0.272 214 P C -2.211 174.924 177.300 -0.274 0.000 1.223 214 P CA -0.845 62.161 63.100 -0.156 0.000 0.784 214 P CB -0.173 31.346 31.700 -0.301 0.000 0.923 215 P HA -0.053 nan 4.420 nan 0.000 0.218 215 P C -0.123 176.577 177.300 -1.000 0.000 1.149 215 P CA 1.476 63.708 63.100 -1.446 0.000 0.817 215 P CB 0.055 30.443 31.700 -2.186 0.000 0.785 216 F N 0.194 120.033 119.950 -0.186 0.000 2.507 216 F HA 0.497 4.967 4.527 -0.093 0.000 0.325 216 F C 0.656 176.518 175.800 0.103 0.000 1.116 216 F CA -0.549 57.452 58.000 0.003 0.000 0.930 216 F CB 1.839 40.886 39.000 0.079 0.000 1.146 216 F HN -0.274 nan 8.300 nan 0.000 0.447 217 T N 0.061 114.755 114.554 0.232 0.000 2.916 217 T HA 0.953 5.248 4.350 -0.093 0.000 0.305 217 T C -0.988 173.732 174.700 0.034 0.000 1.119 217 T CA -0.732 61.491 62.100 0.205 0.000 1.008 217 T CB 1.928 70.829 68.868 0.055 0.000 1.129 217 T HN 1.142 nan 8.240 nan 0.000 0.480 218 A N 1.154 123.948 122.820 -0.042 0.000 2.586 218 A HA 0.736 5.001 4.320 -0.093 0.000 0.290 218 A C -0.388 177.032 177.584 -0.273 0.000 1.086 218 A CA -1.027 50.864 52.037 -0.244 0.000 0.665 218 A CB 0.344 19.320 19.000 -0.040 0.000 1.279 218 A HN 0.742 nan 8.150 nan 0.000 0.423 219 F N 0.369 120.366 119.950 0.078 0.000 2.569 219 F HA 0.288 4.759 4.527 -0.093 0.000 0.295 219 F C 1.417 177.237 175.800 0.034 0.000 1.115 219 F CA 1.241 59.276 58.000 0.058 0.000 1.450 219 F CB 0.410 39.440 39.000 0.050 0.000 1.107 219 F HN 0.430 nan 8.300 nan 0.000 0.563 220 S N -1.118 114.683 115.700 0.169 0.000 2.634 220 S HA 0.285 4.699 4.470 -0.093 0.000 0.296 220 S C 0.568 175.183 174.600 0.025 0.000 1.104 220 S CA -0.583 57.669 58.200 0.087 0.000 0.920 220 S CB 1.886 65.140 63.200 0.091 0.000 1.111 220 S HN 0.153 nan 8.310 nan 0.000 0.493 221 Q N 0.541 120.339 119.800 -0.004 0.000 2.123 221 Q HA -0.076 4.209 4.340 -0.093 0.000 0.199 221 Q C 1.661 177.647 176.000 -0.022 0.000 0.966 221 Q CA 1.537 57.319 55.803 -0.035 0.000 0.845 221 Q CB -0.084 28.626 28.738 -0.046 0.000 0.907 221 Q HN 0.732 nan 8.270 nan 0.000 0.439 222 K N 0.173 120.570 120.400 -0.005 0.000 2.288 222 K HA -0.095 4.170 4.320 -0.093 0.000 0.201 222 K C 1.346 177.951 176.600 0.010 0.000 1.048 222 K CA 1.395 57.679 56.287 -0.003 0.000 0.956 222 K CB 0.057 32.558 32.500 0.002 0.000 0.746 222 K HN 0.125 nan 8.250 nan 0.000 0.461 223 E N 0.386 120.605 120.200 0.031 0.000 2.112 223 E HA -0.086 4.208 4.350 -0.093 0.000 0.190 223 E C 1.787 178.410 176.600 0.038 0.000 0.979 223 E CA 0.719 57.150 56.400 0.052 0.000 0.814 223 E CB -0.102 29.658 29.700 0.099 0.000 0.762 223 E HN 0.227 nan 8.360 nan 0.000 0.460 224 L N 1.266 122.500 121.223 0.018 0.000 2.017 224 L HA -0.120 4.165 4.340 -0.093 0.000 0.208 224 L C 2.230 179.090 176.870 -0.017 0.000 1.073 224 L CA 2.053 56.904 54.840 0.018 0.000 0.745 224 L CB -0.707 41.342 42.059 -0.017 0.000 0.894 224 L HN 0.032 nan 8.230 nan 0.000 0.432 225 A N -0.457 122.339 122.820 -0.040 0.000 1.940 225 A HA -0.138 4.127 4.320 -0.093 0.000 0.219 225 A C 2.342 179.884 177.584 -0.070 0.000 1.176 225 A CA 1.744 53.737 52.037 -0.073 0.000 0.631 225 A CB -1.636 17.326 19.000 -0.063 0.000 0.814 225 A HN 0.562 nan 8.150 nan 0.000 0.446 226 G N -0.448 108.336 108.800 -0.027 0.000 2.418 226 G HA2 -0.191 3.713 3.960 -0.093 0.000 0.217 226 G HA3 -0.191 3.713 3.960 -0.093 0.000 0.217 226 G C 1.645 176.548 174.900 0.005 0.000 1.158 226 G CA 0.995 46.090 45.100 -0.008 0.000 0.771 226 G HN 0.441 nan 8.290 nan 0.000 0.545 227 K N 0.329 120.748 120.400 0.031 0.000 2.026 227 K HA 0.045 4.309 4.320 -0.093 0.000 0.208 227 K C 2.467 179.065 176.600 -0.004 0.000 1.048 227 K CA 0.684 57.038 56.287 0.112 0.000 0.929 227 K CB -0.495 32.140 32.500 0.226 0.000 0.713 227 K HN 0.374 nan 8.250 nan 0.000 0.439 228 I N 0.589 120.973 120.570 -0.310 0.000 2.208 228 I HA -0.279 3.836 4.170 -0.093 0.000 0.245 228 I C 2.759 178.678 176.117 -0.330 0.000 1.097 228 I CA 1.235 62.083 61.300 -0.753 0.000 1.363 228 I CB -0.176 37.495 38.000 -0.548 0.000 1.051 228 I HN 0.133 nan 8.210 nan 0.000 0.413 229 R N 0.444 120.835 120.500 -0.181 0.000 2.115 229 R HA -0.140 4.145 4.340 -0.093 0.000 0.226 229 R C 2.390 178.673 176.300 -0.028 0.000 1.100 229 R CA 1.191 57.225 56.100 -0.109 0.000 0.980 229 R CB -0.083 30.159 30.300 -0.096 0.000 0.875 229 R HN 0.104 nan 8.270 nan 0.000 0.445 230 E N -0.768 119.438 120.200 0.010 0.000 2.110 230 E HA -0.079 4.215 4.350 -0.093 0.000 0.193 230 E C 1.136 177.799 176.600 0.106 0.000 0.988 230 E CA 0.951 57.384 56.400 0.056 0.000 0.804 230 E CB -0.317 29.427 29.700 0.074 0.000 0.745 230 E HN 0.757 nan 8.360 nan 0.000 0.458 231 G N 0.145 109.065 108.800 0.201 0.000 2.143 231 G HA2 -0.300 3.604 3.960 -0.093 0.000 0.249 231 G HA3 -0.300 3.604 3.960 -0.093 0.000 0.249 231 G C 0.164 175.279 174.900 0.358 0.000 0.981 231 G CA 0.607 45.918 45.100 0.352 0.000 0.665 231 G HN 0.451 nan 8.290 nan 0.000 0.528 232 K N -0.343 120.236 120.400 0.299 0.000 2.164 232 K HA 0.770 5.034 4.320 -0.093 0.000 0.258 232 K C -0.245 176.333 176.600 -0.036 0.000 0.951 232 K CA -0.636 55.615 56.287 -0.060 0.000 0.844 232 K CB 1.253 33.733 32.500 -0.033 0.000 1.099 232 K HN 0.443 nan 8.250 nan 0.000 0.435 233 F N -1.929 117.933 119.950 -0.147 0.000 2.713 233 F HA 0.485 4.957 4.527 -0.092 0.000 0.311 233 F C -0.572 175.149 175.800 -0.132 0.000 1.141 233 F CA -1.545 56.278 58.000 -0.296 0.000 0.939 233 F CB 0.714 39.289 39.000 -0.708 0.000 1.325 233 F HN 0.140 nan 8.300 nan 0.000 0.453 234 R N 1.251 121.847 120.500 0.160 0.000 2.594 234 R HA 0.312 4.597 4.340 -0.093 0.000 0.272 234 R C 0.266 176.707 176.300 0.235 0.000 1.074 234 R CA -0.843 55.332 56.100 0.125 0.000 1.105 234 R CB 0.730 31.088 30.300 0.097 0.000 1.008 234 R HN 0.683 nan 8.270 nan 0.000 0.472 235 R N 2.861 123.394 120.500 0.055 0.000 2.734 235 R HA 0.019 4.304 4.340 -0.093 0.000 0.266 235 R C 0.499 176.709 176.300 -0.151 0.000 1.044 235 R CA -0.124 55.968 56.100 -0.012 0.000 1.128 235 R CB 0.317 30.521 30.300 -0.159 0.000 1.010 235 R HN 0.602 nan 8.270 nan 0.000 0.461 236 I N 0.955 121.379 120.570 -0.244 0.000 2.993 236 I HA 0.193 4.307 4.170 -0.093 0.000 0.286 236 I C -2.057 173.839 176.117 -0.367 0.000 1.215 236 I CA -1.968 59.071 61.300 -0.436 0.000 1.393 236 I CB -0.111 37.586 38.000 -0.504 0.000 1.371 236 I HN 0.428 nan 8.210 nan 0.000 0.602 237 P HA -0.061 nan 4.420 nan 0.000 0.266 237 P C -0.352 176.758 177.300 -0.317 0.000 1.186 237 P CA 0.578 63.435 63.100 -0.404 0.000 0.767 237 P CB 0.112 31.377 31.700 -0.726 0.000 0.820 238 Y N 1.449 121.683 120.300 -0.109 0.000 2.569 238 Y HA -0.202 4.292 4.550 -0.093 0.000 0.293 238 Y C 2.378 178.194 175.900 -0.139 0.000 1.144 238 Y CA 0.691 58.741 58.100 -0.083 0.000 1.321 238 Y CB -0.486 37.944 38.460 -0.049 0.000 0.982 238 Y HN 0.390 nan 8.280 nan 0.000 0.558 239 R N -0.450 119.948 120.500 -0.170 0.000 2.189 239 R HA -0.108 4.176 4.340 -0.093 0.000 0.223 239 R C -0.501 175.549 176.300 -0.417 0.000 1.092 239 R CA 0.657 56.567 56.100 -0.316 0.000 0.989 239 R CB -0.733 29.305 30.300 -0.436 0.000 0.876 239 R HN 0.218 nan 8.270 nan 0.000 0.457 240 Y N 2.373 122.616 120.300 -0.095 0.000 2.304 240 Y HA 0.154 4.649 4.550 -0.093 0.000 0.328 240 Y C 0.873 176.743 175.900 -0.050 0.000 1.123 240 Y CA -0.823 57.223 58.100 -0.091 0.000 1.218 240 Y CB 1.166 39.529 38.460 -0.162 0.000 1.207 240 Y HN 0.068 nan 8.280 nan 0.000 0.495 241 S N 0.649 116.423 115.700 0.124 0.000 2.569 241 S HA -0.054 4.360 4.470 -0.093 0.000 0.274 241 S C 0.636 175.274 174.600 0.063 0.000 1.353 241 S CA -0.532 57.713 58.200 0.076 0.000 1.023 241 S CB 0.718 63.955 63.200 0.063 0.000 0.876 241 S HN 0.711 nan 8.310 nan 0.000 0.540 242 D N 1.603 122.036 120.400 0.056 0.000 2.158 242 D HA -0.100 4.484 4.640 -0.093 0.000 0.197 242 D C 1.809 178.126 176.300 0.029 0.000 0.995 242 D CA 1.752 55.779 54.000 0.045 0.000 0.846 242 D CB -0.326 40.502 40.800 0.046 0.000 0.941 242 D HN 0.768 nan 8.370 nan 0.000 0.456 243 E N 0.160 120.376 120.200 0.026 0.000 2.072 243 E HA -0.108 4.186 4.350 -0.093 0.000 0.191 243 E C 1.937 178.534 176.600 -0.004 0.000 0.985 243 E CA 0.218 56.627 56.400 0.015 0.000 0.801 243 E CB -0.307 29.404 29.700 0.019 0.000 0.750 243 E HN 0.152 nan 8.360 nan 0.000 0.452 244 L N 1.285 122.502 121.223 -0.009 0.000 2.017 244 L HA -0.166 4.118 4.340 -0.093 0.000 0.208 244 L C 1.879 178.707 176.870 -0.070 0.000 1.073 244 L CA 1.970 56.779 54.840 -0.051 0.000 0.745 244 L CB -0.791 41.236 42.059 -0.054 0.000 0.894 244 L HN 0.094 nan 8.230 nan 0.000 0.432 245 N N -0.355 118.320 118.700 -0.042 0.000 2.104 245 N HA -0.282 4.402 4.740 -0.093 0.000 0.190 245 N C 1.950 177.457 175.510 -0.004 0.000 1.024 245 N CA 1.779 54.807 53.050 -0.037 0.000 0.853 245 N CB -0.242 38.238 38.487 -0.012 0.000 1.008 245 N HN 0.571 nan 8.380 nan 0.000 0.424 246 E N -0.538 119.665 120.200 0.004 0.000 2.058 246 E HA -0.210 4.084 4.350 -0.093 0.000 0.194 246 E C 1.899 178.503 176.600 0.006 0.000 0.997 246 E CA 1.163 57.571 56.400 0.015 0.000 0.801 246 E CB -0.179 29.529 29.700 0.014 0.000 0.746 246 E HN 0.446 nan 8.360 nan 0.000 0.450 247 I N 0.891 121.451 120.570 -0.017 0.000 2.202 247 I HA -0.218 3.896 4.170 -0.093 0.000 0.242 247 I C 2.101 178.189 176.117 -0.048 0.000 1.091 247 I CA 1.081 62.364 61.300 -0.029 0.000 1.368 247 I CB -0.114 37.861 38.000 -0.043 0.000 1.058 247 I HN 0.183 nan 8.210 nan 0.000 0.410 248 I N -0.291 120.232 120.570 -0.077 0.000 2.163 248 I HA -0.333 3.782 4.170 -0.093 0.000 0.243 248 I C 2.310 178.371 176.117 -0.093 0.000 1.085 248 I CA 1.801 63.031 61.300 -0.117 0.000 1.347 248 I CB -0.784 37.124 38.000 -0.153 0.000 1.044 248 I HN 0.212 nan 8.210 nan 0.000 0.408 249 T N 0.085 114.645 114.554 0.009 0.000 2.684 249 T HA -0.239 4.055 4.350 -0.093 0.000 0.267 249 T C 2.047 176.813 174.700 0.109 0.000 1.036 249 T CA 1.436 63.622 62.100 0.143 0.000 1.148 249 T CB -0.292 68.698 68.868 0.202 0.000 0.863 249 T HN 0.251 nan 8.240 nan 0.000 0.436 250 R N 0.387 120.922 120.500 0.058 0.000 2.091 250 R HA -0.019 4.265 4.340 -0.093 0.000 0.238 250 R C 2.458 178.794 176.300 0.059 0.000 1.136 250 R CA 1.530 57.666 56.100 0.060 0.000 0.959 250 R CB -0.274 30.052 30.300 0.042 0.000 0.856 250 R HN 0.433 nan 8.270 nan 0.000 0.437 251 M N -0.092 119.509 119.600 0.003 0.000 2.374 251 M HA -0.112 4.312 4.480 -0.093 0.000 0.264 251 M C 1.310 177.596 176.300 -0.023 0.000 1.067 251 M CA 1.147 56.440 55.300 -0.013 0.000 1.103 251 M CB 0.122 32.672 32.600 -0.083 0.000 1.402 251 M HN 0.135 nan 8.290 nan 0.000 0.444 252 L N 0.071 121.240 121.223 -0.089 0.000 2.629 252 L HA 0.107 4.391 4.340 -0.093 0.000 0.230 252 L C 0.308 177.363 176.870 0.308 0.000 1.151 252 L CA -0.489 54.261 54.840 -0.150 0.000 0.924 252 L CB -0.673 41.084 42.059 -0.504 0.000 1.137 252 L HN 0.201 nan 8.230 nan 0.000 0.457 253 N N 0.690 119.560 118.700 0.284 0.000 2.441 253 N HA 0.024 4.708 4.740 -0.093 0.000 0.251 253 N C 1.183 176.883 175.510 0.317 0.000 1.242 253 N CA 0.143 53.360 53.050 0.279 0.000 0.898 253 N CB 1.346 39.946 38.487 0.189 0.000 1.100 253 N HN 0.166 nan 8.380 nan 0.000 0.443 254 L N 1.050 122.395 121.223 0.203 0.000 2.093 254 L HA -0.081 4.204 4.340 -0.093 0.000 0.208 254 L C 0.546 177.352 176.870 -0.107 0.000 1.085 254 L CA 1.196 56.060 54.840 0.039 0.000 0.755 254 L CB -0.209 41.858 42.059 0.014 0.000 0.904 254 L HN 0.282 nan 8.230 nan 0.000 0.435 255 K N 0.934 121.248 120.400 -0.144 0.000 2.276 255 K HA 0.015 4.279 4.320 -0.093 0.000 0.285 255 K C 0.748 177.081 176.600 -0.445 0.000 1.062 255 K CA -0.152 55.851 56.287 -0.473 0.000 0.918 255 K CB 0.868 32.821 32.500 -0.913 0.000 1.055 255 K HN 0.045 nan 8.250 nan 0.000 0.477 256 D N 2.426 122.604 120.400 -0.370 0.000 2.182 256 D HA -0.287 4.298 4.640 -0.093 0.000 0.201 256 D C 1.290 177.501 176.300 -0.148 0.000 0.986 256 D CA 1.625 55.510 54.000 -0.191 0.000 0.847 256 D CB -0.546 40.171 40.800 -0.140 0.000 0.942 256 D HN 0.747 nan 8.370 nan 0.000 0.467 257 Y N -1.123 119.106 120.300 -0.120 0.000 2.571 257 Y HA 0.112 4.606 4.550 -0.093 0.000 0.294 257 Y C 1.764 177.588 175.900 -0.127 0.000 1.141 257 Y CA 0.610 58.620 58.100 -0.149 0.000 1.308 257 Y CB -0.680 37.656 38.460 -0.207 0.000 1.002 257 Y HN 0.015 nan 8.280 nan 0.000 0.551 258 H N 1.093 120.140 119.070 -0.038 0.000 2.548 258 H HA 0.254 4.755 4.556 -0.093 0.000 0.265 258 H C 0.265 175.616 175.328 0.038 0.000 0.969 258 H CA 0.021 56.092 56.048 0.038 0.000 1.155 258 H CB 0.122 29.876 29.762 -0.014 0.000 1.394 258 H HN 0.365 nan 8.280 nan 0.000 0.570 259 R N 1.911 122.485 120.500 0.122 0.000 2.490 259 R HA 0.181 4.465 4.340 -0.093 0.000 0.278 259 R C -2.283 174.068 176.300 0.084 0.000 1.069 259 R CA -1.652 54.508 56.100 0.100 0.000 1.080 259 R CB 0.193 30.547 30.300 0.090 0.000 1.030 259 R HN 0.078 nan 8.270 nan 0.000 0.491 260 P HA 0.005 nan 4.420 nan 0.000 0.275 260 P C -0.483 176.848 177.300 0.053 0.000 1.228 260 P CA -0.350 62.785 63.100 0.058 0.000 0.786 260 P CB 1.185 32.910 31.700 0.042 0.000 0.927 261 S N 1.250 116.981 115.700 0.050 0.000 2.600 261 S HA 0.067 4.481 4.470 -0.093 0.000 0.265 261 S C 1.560 176.194 174.600 0.057 0.000 1.325 261 S CA -0.588 57.643 58.200 0.052 0.000 1.002 261 S CB -0.139 63.088 63.200 0.045 0.000 0.921 261 S HN 0.231 nan 8.310 nan 0.000 0.554 262 V N 1.728 121.688 119.914 0.076 0.000 2.278 262 V HA -0.222 3.842 4.120 -0.093 0.000 0.251 262 V C 2.702 178.827 176.094 0.051 0.000 1.062 262 V CA 2.605 64.946 62.300 0.069 0.000 1.038 262 V CB -1.334 30.547 31.823 0.096 0.000 0.646 262 V HN 0.897 nan 8.190 nan 0.000 0.447 263 E N -0.054 120.179 120.200 0.054 0.000 2.051 263 E HA -0.212 4.082 4.350 -0.093 0.000 0.192 263 E C 2.197 178.823 176.600 0.042 0.000 0.991 263 E CA 1.508 57.937 56.400 0.048 0.000 0.799 263 E CB -0.295 29.433 29.700 0.046 0.000 0.748 263 E HN 0.692 nan 8.360 nan 0.000 0.449 264 E N 0.071 120.295 120.200 0.040 0.000 2.110 264 E HA -0.170 4.125 4.350 -0.093 0.000 0.193 264 E C 2.094 178.712 176.600 0.029 0.000 0.988 264 E CA 0.893 57.315 56.400 0.036 0.000 0.804 264 E CB -0.174 29.550 29.700 0.040 0.000 0.745 264 E HN 0.281 nan 8.360 nan 0.000 0.458 265 I N 0.879 121.463 120.570 0.024 0.000 2.142 265 I HA -0.290 3.824 4.170 -0.093 0.000 0.240 265 I C 2.243 178.363 176.117 0.005 0.000 1.078 265 I CA 1.154 62.458 61.300 0.006 0.000 1.343 265 I CB -0.200 37.797 38.000 -0.005 0.000 1.046 265 I HN 0.101 nan 8.210 nan 0.000 0.405 266 L N 0.147 121.382 121.223 0.020 0.000 2.275 266 L HA -0.144 4.140 4.340 -0.093 0.000 0.215 266 L C 2.084 178.987 176.870 0.055 0.000 1.119 266 L CA 1.017 55.880 54.840 0.038 0.000 0.790 266 L CB -0.551 41.546 42.059 0.063 0.000 0.919 266 L HN 0.258 nan 8.230 nan 0.000 0.443 267 E N -0.222 120.006 120.200 0.046 0.000 2.478 267 E HA -0.082 4.212 4.350 -0.093 0.000 0.198 267 E C 0.688 177.312 176.600 0.041 0.000 1.046 267 E CA -0.205 56.223 56.400 0.045 0.000 0.870 267 E CB -0.087 29.636 29.700 0.039 0.000 0.818 267 E HN 0.345 nan 8.360 nan 0.000 0.527 268 N N 1.576 120.295 118.700 0.032 0.000 2.483 268 N HA -0.028 4.656 4.740 -0.093 0.000 0.264 268 N C -1.892 173.640 175.510 0.037 0.000 1.197 268 N CA -1.217 51.848 53.050 0.024 0.000 0.927 268 N CB 1.107 39.596 38.487 0.003 0.000 1.065 268 N HN -0.187 nan 8.380 nan 0.000 0.461 269 P HA -0.115 nan 4.420 nan 0.000 0.218 269 P C 1.417 178.758 177.300 0.069 0.000 1.146 269 P CA 0.969 64.101 63.100 0.053 0.000 0.813 269 P CB 0.259 31.986 31.700 0.045 0.000 0.778 270 L N -1.573 119.678 121.223 0.048 0.000 2.127 270 L HA -0.106 4.179 4.340 -0.093 0.000 0.211 270 L C 1.269 178.189 176.870 0.082 0.000 1.089 270 L CA 0.746 55.614 54.840 0.048 0.000 0.757 270 L CB -0.569 41.478 42.059 -0.021 0.000 0.899 270 L HN -0.029 nan 8.230 nan 0.000 0.434 271 I N 1.119 121.732 120.570 0.071 0.000 2.337 271 I HA 0.147 4.261 4.170 -0.093 0.000 0.291 271 I C -0.209 176.068 176.117 0.268 0.000 1.046 271 I CA 0.030 61.405 61.300 0.125 0.000 1.324 271 I CB 0.631 38.648 38.000 0.028 0.000 1.409 271 I HN 0.058 nan 8.210 nan 0.000 0.494 272 L N 4.998 126.481 121.223 0.435 0.000 2.271 272 L HA 0.378 4.662 4.340 -0.093 0.000 0.265 272 L C 1.509 178.509 176.870 0.217 0.000 1.013 272 L CA -0.741 54.233 54.840 0.224 0.000 0.820 272 L CB 1.325 43.472 42.059 0.148 0.000 1.352 272 L HN 0.490 nan 8.230 nan 0.000 0.443 273 E N 0.985 121.275 120.200 0.150 0.000 2.086 273 E HA -0.275 4.019 4.350 -0.093 0.000 0.200 273 E C 1.732 178.476 176.600 0.241 0.000 1.012 273 E CA 2.124 58.589 56.400 0.109 0.000 0.812 273 E CB -0.105 29.630 29.700 0.058 0.000 0.743 273 E HN 0.769 nan 8.360 nan 0.000 0.453 274 H N -1.630 117.483 119.070 0.072 0.000 2.545 274 H HA -0.059 4.441 4.556 -0.093 0.000 0.282 274 H C 1.005 176.413 175.328 0.133 0.000 1.020 274 H CA 1.270 57.372 56.048 0.090 0.000 1.243 274 H CB -0.712 28.987 29.762 -0.104 0.000 1.377 274 H HN 0.387 nan 8.280 nan 0.000 0.581 275 H N -0.456 118.510 119.070 -0.172 0.000 2.548 275 H HA 0.092 4.592 4.556 -0.093 0.000 0.268 275 H C 0.278 175.540 175.328 -0.110 0.000 0.975 275 H CA 0.014 55.948 56.048 -0.191 0.000 1.195 275 H CB 0.183 29.775 29.762 -0.283 0.000 1.397 275 H HN 0.415 nan 8.280 nan 0.000 0.572 276 H N -0.490 118.595 119.070 0.025 0.000 2.534 276 H HA 0.097 4.597 4.556 -0.093 0.000 0.364 276 H C 0.383 175.589 175.328 -0.204 0.000 1.328 276 H CA -0.506 55.488 56.048 -0.089 0.000 1.415 276 H CB 0.335 29.985 29.762 -0.187 0.000 1.573 276 H HN 0.410 nan 8.280 nan 0.000 0.601 277 H N -1.178 117.846 119.070 -0.077 0.000 2.790 277 H HA 0.240 4.742 4.556 -0.091 0.000 0.358 277 H C -0.933 174.201 175.328 -0.322 0.000 1.103 277 H CA -0.193 55.802 56.048 -0.088 0.000 1.426 277 H CB 0.232 29.967 29.762 -0.045 0.000 1.424 277 H HN 0.605 nan 8.280 nan 0.000 0.599 278 H N 2.446 121.602 119.070 0.143 0.000 3.108 278 H HA 0.232 4.733 4.556 -0.093 0.000 0.329 278 H C -0.398 175.082 175.328 0.254 0.000 0.978 278 H CA -0.787 55.325 56.048 0.106 0.000 1.413 278 H CB 0.658 30.445 29.762 0.041 0.000 1.670 278 H HN 0.854 nan 8.280 nan 0.000 0.512 279 H N 0.000 119.210 119.070 0.233 0.000 2.539 279 H HA 0.000 4.501 4.556 -0.092 0.000 0.296 279 H CA 0.000 56.155 56.048 0.178 0.000 1.023 279 H CB 0.000 29.864 29.762 0.170 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496