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 2oui_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKGLAMLGIG RIGWIEKKIP ECGPLDALVR PLALAPCTSD THTVWAGAIG DATA SEQUENCE DRHDMILGHE AVGQIVKVGS LVKRLKVGDK VIVPAITPDW GEEESQRGYP DATA SEQUENCE MHSGGMLGGW KFSNFKDGVF SEVFHVNEAD ANLALLPRDI KPEDAVMLSD DATA SEQUENCE MVTTGFHGAE LANIKLGDTV CVIGIGPVGL MSVAGANHLG AGRIFAVGSR DATA SEQUENCE KHCCDIALEY GATDIINYKN GDIVEQILKA TDGKGVDKVV IAGGDVHTFA DATA SEQUENCE QAVKMIKPGS DIGNVNYLGE GDNIPIPRSE WGVGMGHKHI HGGLTPGGRV DATA SEQUENCE RMEKLASLIS TGKLDTSKLI THRFEGLEKV EDALMLMKNK PADLIKPVVR DATA SEQUENCE IHYDDEDTLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.371 176.300 0.118 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 K N 1.043 121.530 120.400 0.145 0.000 2.174 2 K HA 0.817 5.138 4.320 0.000 0.000 0.275 2 K C -0.170 176.635 176.600 0.340 0.000 1.015 2 K CA -0.222 56.202 56.287 0.227 0.000 0.933 2 K CB 1.799 34.402 32.500 0.172 0.000 1.025 2 K HN 0.877 nan 8.250 nan 0.000 0.463 3 G N 1.566 110.607 108.800 0.401 0.000 2.718 3 G HA2 0.386 4.346 3.960 0.000 0.000 0.295 3 G HA3 0.386 4.346 3.960 0.000 0.000 0.295 3 G C -2.028 172.834 174.900 -0.063 0.000 1.421 3 G CA -0.757 44.505 45.100 0.271 0.000 0.902 3 G HN 0.402 nan 8.290 nan 0.000 0.501 4 L N 1.817 122.697 121.223 -0.573 0.000 2.278 4 L HA 0.783 5.123 4.340 0.000 0.000 0.287 4 L C 0.456 177.086 176.870 -0.401 0.000 1.072 4 L CA -0.251 53.998 54.840 -0.984 0.000 0.819 4 L CB 0.516 41.809 42.059 -1.277 0.000 1.176 4 L HN 0.826 nan 8.230 nan 0.000 0.435 5 A N 5.704 128.326 122.820 -0.330 0.000 2.354 5 A HA 0.622 4.943 4.320 0.000 0.000 0.321 5 A C -0.458 176.997 177.584 -0.215 0.000 1.125 5 A CA -0.801 51.108 52.037 -0.212 0.000 0.799 5 A CB 1.100 20.003 19.000 -0.163 0.000 1.293 5 A HN 0.788 nan 8.150 nan 0.000 0.452 6 M N 2.755 122.237 119.600 -0.196 0.000 2.220 6 M HA 0.255 4.735 4.480 0.000 0.000 0.343 6 M C -0.679 175.514 176.300 -0.178 0.000 1.470 6 M CA 0.051 55.224 55.300 -0.211 0.000 1.161 6 M CB -0.160 32.324 32.600 -0.193 0.000 1.737 6 M HN 0.686 nan 8.290 nan 0.000 0.464 7 L N 4.758 125.878 121.223 -0.172 0.000 2.567 7 L HA 0.454 4.794 4.340 0.000 0.000 0.225 7 L C 0.899 177.709 176.870 -0.100 0.000 1.119 7 L CA -0.096 54.663 54.840 -0.135 0.000 0.871 7 L CB -0.365 41.629 42.059 -0.107 0.000 1.036 7 L HN 0.941 nan 8.230 nan 0.000 0.459 8 G N -0.146 108.584 108.800 -0.117 0.000 2.347 8 G HA2 0.171 4.131 3.960 0.000 0.000 0.303 8 G HA3 0.171 4.131 3.960 0.000 0.000 0.303 8 G C -1.007 173.814 174.900 -0.133 0.000 1.481 8 G CA -0.983 44.067 45.100 -0.084 0.000 0.914 8 G HN -0.123 nan 8.290 nan 0.000 0.638 9 I N 1.554 122.064 120.570 -0.099 0.000 2.821 9 I HA 0.246 4.417 4.170 0.000 0.000 0.294 9 I C 1.697 177.724 176.117 -0.150 0.000 1.210 9 I CA 2.272 63.500 61.300 -0.120 0.000 1.430 9 I CB 0.612 38.584 38.000 -0.048 0.000 1.356 9 I HN 1.827 nan 8.210 nan 0.000 0.563 10 G N 5.112 113.729 108.800 -0.306 0.000 2.162 10 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 10 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 10 G C 0.223 174.969 174.900 -0.257 0.000 0.976 10 G CA -0.255 44.668 45.100 -0.295 0.000 0.655 10 G HN 0.620 nan 8.290 nan 0.000 0.533 11 R N -0.163 120.147 120.500 -0.316 0.000 2.574 11 R HA 0.688 5.028 4.340 0.000 0.000 0.288 11 R C 0.029 176.186 176.300 -0.238 0.000 1.004 11 R CA -0.590 55.403 56.100 -0.178 0.000 0.895 11 R CB 1.751 31.996 30.300 -0.091 0.000 1.191 11 R HN 0.553 nan 8.270 nan 0.000 0.444 12 I N -1.552 118.918 120.570 -0.168 0.000 2.892 12 I HA 0.987 5.157 4.170 0.000 0.000 0.306 12 I C -0.319 175.726 176.117 -0.120 0.000 1.078 12 I CA -0.811 60.380 61.300 -0.181 0.000 1.032 12 I CB 2.779 40.659 38.000 -0.200 0.000 1.229 12 I HN 0.650 nan 8.210 nan 0.000 0.435 13 G N 2.426 111.117 108.800 -0.183 0.000 2.466 13 G HA2 0.377 4.337 3.960 0.000 0.000 0.291 13 G HA3 0.377 4.337 3.960 0.000 0.000 0.291 13 G C -2.516 172.252 174.900 -0.219 0.000 1.460 13 G CA -0.950 44.071 45.100 -0.130 0.000 0.791 13 G HN 0.700 nan 8.290 nan 0.000 0.505 14 W N 0.503 121.798 121.300 -0.007 0.000 2.272 14 W HA 0.622 5.282 4.660 0.000 0.000 0.318 14 W C 0.876 177.390 176.519 -0.007 0.000 1.255 14 W CA -0.164 57.179 57.345 -0.004 0.000 1.200 14 W CB 0.956 30.413 29.460 -0.005 0.000 1.170 14 W HN 0.547 nan 8.180 nan 0.000 0.549 15 I N -1.032 119.655 120.570 0.195 0.000 3.074 15 I HA 0.566 4.736 4.170 0.000 0.000 0.310 15 I C -0.482 175.711 176.117 0.126 0.000 1.153 15 I CA -1.490 59.877 61.300 0.111 0.000 0.993 15 I CB 2.184 40.196 38.000 0.021 0.000 1.237 15 I HN 0.134 nan 8.210 nan 0.000 0.443 16 E N 3.180 123.431 120.200 0.085 0.000 2.156 16 E HA 0.493 4.844 4.350 0.000 0.000 0.279 16 E C -1.172 175.463 176.600 0.057 0.000 0.965 16 E CA -0.592 55.855 56.400 0.079 0.000 0.789 16 E CB 2.142 31.879 29.700 0.062 0.000 1.098 16 E HN 0.511 nan 8.360 nan 0.000 0.397 17 K N 1.407 121.845 120.400 0.064 0.000 2.400 17 K HA 0.328 4.648 4.320 0.000 0.000 0.246 17 K C -0.092 176.540 176.600 0.054 0.000 0.995 17 K CA -0.959 55.359 56.287 0.050 0.000 0.840 17 K CB 2.509 35.038 32.500 0.048 0.000 1.293 17 K HN 0.222 nan 8.250 nan 0.000 0.445 18 K N 2.156 122.583 120.400 0.045 0.000 2.448 18 K HA 0.081 4.401 4.320 0.000 0.000 0.278 18 K C -0.235 176.397 176.600 0.053 0.000 1.009 18 K CA -0.142 56.171 56.287 0.043 0.000 0.995 18 K CB 0.309 32.829 32.500 0.034 0.000 0.917 18 K HN 0.483 nan 8.250 nan 0.000 0.481 19 I N 6.789 127.390 120.570 0.052 0.000 2.741 19 I HA -0.036 4.134 4.170 0.000 0.000 0.288 19 I C -1.803 174.352 176.117 0.063 0.000 1.192 19 I CA -1.597 59.739 61.300 0.059 0.000 1.426 19 I CB 0.436 38.462 38.000 0.043 0.000 1.367 19 I HN 0.566 nan 8.210 nan 0.000 0.563 20 P HA 0.043 nan 4.420 nan 0.000 0.269 20 P C -0.700 176.659 177.300 0.098 0.000 1.215 20 P CA -0.265 62.886 63.100 0.084 0.000 0.780 20 P CB 0.407 32.188 31.700 0.136 0.000 0.898 21 E N 0.416 120.655 120.200 0.064 0.000 2.376 21 E HA 0.076 4.426 4.350 0.000 0.000 0.266 21 E C -0.466 176.230 176.600 0.159 0.000 1.009 21 E CA 0.045 56.490 56.400 0.076 0.000 0.902 21 E CB 0.430 30.153 29.700 0.038 0.000 0.972 21 E HN 0.385 nan 8.360 nan 0.000 0.439 22 C N 4.574 123.952 119.300 0.130 0.000 2.239 22 C HA 0.509 4.969 4.460 0.000 0.000 0.323 22 C C 0.828 175.877 174.990 0.099 0.000 1.205 22 C CA -0.443 58.656 59.018 0.136 0.000 1.584 22 C CB -1.156 26.619 27.740 0.059 0.000 2.201 22 C HN 0.806 nan 8.230 nan 0.000 0.475 23 G N 6.123 115.003 108.800 0.133 0.000 2.621 23 G HA2 0.377 4.338 3.960 0.000 0.000 0.271 23 G HA3 0.377 4.338 3.960 0.000 0.000 0.271 23 G C -1.497 173.436 174.900 0.056 0.000 1.236 23 G CA -0.637 44.516 45.100 0.088 0.000 0.958 23 G HN 0.485 nan 8.290 nan 0.000 0.512 24 P HA -0.038 nan 4.420 nan 0.000 0.218 24 P C 1.445 178.759 177.300 0.023 0.000 1.148 24 P CA 0.981 64.098 63.100 0.028 0.000 0.822 24 P CB 0.152 31.868 31.700 0.027 0.000 0.784 25 L N -2.236 119.007 121.223 0.032 0.000 2.640 25 L HA 0.185 4.525 4.340 0.000 0.000 0.230 25 L C 0.244 177.119 176.870 0.008 0.000 1.123 25 L CA -0.060 54.795 54.840 0.026 0.000 0.900 25 L CB -0.159 41.926 42.059 0.044 0.000 1.146 25 L HN -0.080 nan 8.230 nan 0.000 0.484 26 D N 0.602 120.998 120.400 -0.007 0.000 2.388 26 D HA 0.615 5.255 4.640 0.000 0.000 0.254 26 D C -0.102 176.127 176.300 -0.118 0.000 1.111 26 D CA -0.040 53.900 54.000 -0.099 0.000 0.993 26 D CB 2.029 42.764 40.800 -0.108 0.000 1.118 26 D HN 0.027 nan 8.370 nan 0.000 0.502 27 A N 0.471 123.172 122.820 -0.197 0.000 2.498 27 A HA 0.695 5.015 4.320 0.000 0.000 0.298 27 A C -1.132 176.332 177.584 -0.200 0.000 1.075 27 A CA -0.671 51.277 52.037 -0.149 0.000 0.714 27 A CB 1.064 20.004 19.000 -0.100 0.000 1.299 27 A HN 0.452 nan 8.150 nan 0.000 0.407 28 L N 1.240 122.371 121.223 -0.153 0.000 2.325 28 L HA 0.752 5.092 4.340 0.000 0.000 0.278 28 L C -0.894 175.810 176.870 -0.275 0.000 1.023 28 L CA -0.952 53.784 54.840 -0.174 0.000 0.811 28 L CB 1.748 43.751 42.059 -0.093 0.000 1.249 28 L HN 0.452 nan 8.230 nan 0.000 0.431 29 V N 2.129 121.740 119.914 -0.505 0.000 2.841 29 V HA 0.501 4.621 4.120 0.000 0.000 0.310 29 V C -0.512 175.141 176.094 -0.735 0.000 1.090 29 V CA -0.836 61.074 62.300 -0.650 0.000 0.930 29 V CB 2.334 33.606 31.823 -0.918 0.000 1.014 29 V HN 0.849 nan 8.190 nan 0.000 0.425 30 R N 3.936 124.195 120.500 -0.402 0.000 2.532 30 R HA 0.694 5.035 4.340 0.000 0.000 0.295 30 R C -2.892 173.426 176.300 0.029 0.000 0.968 30 R CA -1.885 54.100 56.100 -0.191 0.000 0.916 30 R CB 1.989 32.117 30.300 -0.288 0.000 1.124 30 R HN 0.420 nan 8.270 nan 0.000 0.463 31 P HA 0.119 nan 4.420 nan 0.000 0.280 31 P C -0.208 177.281 177.300 0.314 0.000 1.244 31 P CA -0.438 62.874 63.100 0.355 0.000 0.784 31 P CB 1.373 33.294 31.700 0.368 0.000 0.913 32 L N 1.376 122.729 121.223 0.217 0.000 2.577 32 L HA 0.409 4.749 4.340 0.000 0.000 0.225 32 L C 1.035 177.932 176.870 0.045 0.000 1.053 32 L CA 0.392 55.322 54.840 0.151 0.000 0.866 32 L CB 0.159 42.297 42.059 0.131 0.000 1.132 32 L HN 0.399 nan 8.230 nan 0.000 0.486 33 A N 0.578 123.441 122.820 0.071 0.000 2.488 33 A HA 0.785 5.105 4.320 0.000 0.000 0.298 33 A C -1.327 176.298 177.584 0.068 0.000 1.044 33 A CA -0.296 51.767 52.037 0.043 0.000 0.693 33 A CB 1.576 20.598 19.000 0.037 0.000 1.272 33 A HN 0.034 nan 8.150 nan 0.000 0.402 34 L N 0.856 122.114 121.223 0.058 0.000 2.393 34 L HA 0.892 5.233 4.340 0.000 0.000 0.260 34 L C 0.010 176.927 176.870 0.080 0.000 1.002 34 L CA -0.766 54.128 54.840 0.090 0.000 0.818 34 L CB 2.417 44.522 42.059 0.077 0.000 1.369 34 L HN 0.954 nan 8.230 nan 0.000 0.412 35 A N 2.409 125.307 122.820 0.131 0.000 2.449 35 A HA 0.965 5.285 4.320 0.000 0.000 0.302 35 A C -2.863 174.832 177.584 0.186 0.000 1.048 35 A CA -1.419 50.682 52.037 0.106 0.000 0.708 35 A CB 2.057 21.098 19.000 0.069 0.000 1.274 35 A HN 0.330 nan 8.150 nan 0.000 0.410 36 P HA 0.560 nan 4.420 nan 0.000 0.281 36 P C -0.774 176.560 177.300 0.057 0.000 1.264 36 P CA -0.524 62.694 63.100 0.196 0.000 0.824 36 P CB 1.482 33.257 31.700 0.124 0.000 1.092 37 C N 0.618 119.924 119.300 0.011 0.000 2.626 37 C HA 0.347 4.808 4.460 0.000 0.000 0.310 37 C C 2.133 177.139 174.990 0.027 0.000 1.191 37 C CA -0.000 59.022 59.018 0.007 0.000 1.517 37 C CB 0.411 28.143 27.740 -0.012 0.000 2.102 37 C HN 0.716 nan 8.230 nan 0.000 0.479 38 T N 2.291 116.839 114.554 -0.009 0.000 2.721 38 T HA -0.164 4.187 4.350 0.000 0.000 0.268 38 T C 1.830 176.365 174.700 -0.276 0.000 1.038 38 T CA 2.406 64.424 62.100 -0.137 0.000 1.145 38 T CB -0.135 68.658 68.868 -0.125 0.000 0.858 38 T HN 0.821 nan 8.240 nan 0.000 0.459 39 S N 1.327 117.027 115.700 0.000 0.000 2.383 39 S HA -0.135 4.335 4.470 0.000 0.000 0.229 39 S C 1.789 176.571 174.600 0.303 0.000 1.030 39 S CA 1.116 59.466 58.200 0.250 0.000 1.002 39 S CB -0.408 63.131 63.200 0.565 0.000 0.829 39 S HN 0.484 nan 8.310 nan 0.000 0.467 40 D N 1.068 121.621 120.400 0.254 0.000 2.219 40 D HA -0.063 4.577 4.640 0.000 0.000 0.205 40 D C 2.333 178.749 176.300 0.193 0.000 0.970 40 D CA 1.520 55.651 54.000 0.219 0.000 0.851 40 D CB -0.583 40.295 40.800 0.130 0.000 0.943 40 D HN 0.608 nan 8.370 nan 0.000 0.488 41 T N -1.534 113.122 114.554 0.170 0.000 2.857 41 T HA -0.160 4.190 4.350 0.000 0.000 0.266 41 T C 1.748 176.622 174.700 0.290 0.000 1.048 41 T CA 0.939 63.249 62.100 0.349 0.000 1.139 41 T CB -0.330 68.632 68.868 0.157 0.000 0.874 41 T HN 0.137 nan 8.240 nan 0.000 0.455 42 H N 1.579 120.717 119.070 0.112 0.000 2.321 42 H HA 0.023 4.579 4.556 0.000 0.000 0.300 42 H C 2.700 178.071 175.328 0.073 0.000 1.087 42 H CA 1.829 57.856 56.048 -0.035 0.000 1.319 42 H CB -1.208 28.254 29.762 -0.499 0.000 1.379 42 H HN 0.416 nan 8.280 nan 0.000 0.501 43 T N 1.035 115.763 114.554 0.290 0.000 2.652 43 T HA -0.103 4.248 4.350 0.000 0.000 0.267 43 T C 2.447 177.183 174.700 0.061 0.000 1.039 43 T CA 1.667 63.907 62.100 0.232 0.000 1.153 43 T CB -0.486 68.535 68.868 0.255 0.000 0.863 43 T HN 0.083 nan 8.240 nan 0.000 0.428 44 V N -0.506 119.384 119.914 -0.040 0.000 2.283 44 V HA -0.048 4.073 4.120 0.000 0.000 0.243 44 V C 2.144 178.040 176.094 -0.331 0.000 1.039 44 V CA 1.164 63.252 62.300 -0.352 0.000 1.016 44 V CB -0.428 30.875 31.823 -0.866 0.000 0.650 44 V HN 0.607 nan 8.190 nan 0.000 0.449 45 W N -0.938 120.387 121.300 0.042 0.000 2.872 45 W HA 0.339 4.999 4.660 0.000 0.000 0.266 45 W C 2.178 178.720 176.519 0.039 0.000 1.276 45 W CA 0.761 58.126 57.345 0.034 0.000 1.471 45 W CB 0.086 29.562 29.460 0.026 0.000 1.071 45 W HN 0.305 nan 8.180 nan 0.000 0.619 46 A N -0.475 122.482 122.820 0.228 0.000 2.252 46 A HA 0.410 4.730 4.320 0.000 0.000 0.213 46 A C 1.660 179.300 177.584 0.093 0.000 1.188 46 A CA 0.847 52.968 52.037 0.141 0.000 0.863 46 A CB -0.646 18.421 19.000 0.112 0.000 0.893 46 A HN 0.272 nan 8.150 nan 0.000 0.495 47 G N -0.693 108.157 108.800 0.084 0.000 2.305 47 G HA2 -0.089 3.871 3.960 0.000 0.000 0.287 47 G HA3 -0.089 3.871 3.960 0.000 0.000 0.287 47 G C 0.974 175.927 174.900 0.088 0.000 1.036 47 G CA 0.721 45.858 45.100 0.060 0.000 0.887 47 G HN 1.378 nan 8.290 nan 0.000 0.505 48 A N -0.446 122.460 122.820 0.143 0.000 2.067 48 A HA 0.331 4.651 4.320 0.000 0.000 0.219 48 A C 1.987 179.707 177.584 0.226 0.000 1.158 48 A CA 1.613 53.761 52.037 0.185 0.000 0.661 48 A CB -0.241 18.880 19.000 0.202 0.000 0.801 48 A HN 1.564 nan 8.150 nan 0.000 0.452 49 I N -5.309 115.378 120.570 0.194 0.000 3.817 49 I HA 0.592 4.762 4.170 0.000 0.000 0.325 49 I C 0.551 176.689 176.117 0.035 0.000 1.550 49 I CA -0.057 61.304 61.300 0.102 0.000 1.100 49 I CB 0.005 38.037 38.000 0.053 0.000 1.216 49 I HN 0.321 nan 8.210 nan 0.000 0.481 50 G N 1.327 110.150 108.800 0.038 0.000 2.663 50 G HA2 -0.184 3.777 3.960 0.000 0.000 0.686 50 G HA3 -0.184 3.777 3.960 0.000 0.000 0.686 50 G C -1.162 173.740 174.900 0.003 0.000 1.288 50 G CA -0.484 44.622 45.100 0.011 0.000 0.836 50 G HN 0.363 nan 8.290 nan 0.000 0.584 51 D N 0.170 120.567 120.400 -0.005 0.000 2.362 51 D HA 0.580 5.220 4.640 0.000 0.000 0.242 51 D C 0.651 176.946 176.300 -0.008 0.000 1.132 51 D CA 0.116 54.110 54.000 -0.010 0.000 0.907 51 D CB 0.474 41.270 40.800 -0.007 0.000 1.195 51 D HN 0.480 nan 8.370 nan 0.000 0.429 52 R N 1.226 121.720 120.500 -0.011 0.000 2.725 52 R HA 0.222 4.562 4.340 0.000 0.000 0.277 52 R C -0.593 175.730 176.300 0.038 0.000 0.987 52 R CA -0.675 55.427 56.100 0.003 0.000 0.901 52 R CB 1.553 31.831 30.300 -0.036 0.000 1.207 52 R HN 0.587 nan 8.270 nan 0.000 0.463 53 H N 3.176 122.219 119.070 -0.045 0.000 2.638 53 H HA 0.112 4.669 4.556 0.000 0.000 0.303 53 H C -0.779 174.526 175.328 -0.039 0.000 1.034 53 H CA -0.078 55.947 56.048 -0.040 0.000 1.225 53 H CB 0.583 30.327 29.762 -0.030 0.000 1.394 53 H HN 0.520 nan 8.280 nan 0.000 0.477 54 D N 3.399 123.575 120.400 -0.374 0.000 2.723 54 D HA -0.250 4.391 4.640 0.000 0.000 0.236 54 D C 0.229 176.423 176.300 -0.177 0.000 1.138 54 D CA 0.646 54.447 54.000 -0.332 0.000 0.676 54 D CB -1.204 39.301 40.800 -0.491 0.000 1.069 54 D HN 0.659 nan 8.370 nan 0.000 0.430 55 M N 0.716 120.235 119.600 -0.134 0.000 2.084 55 M HA 0.274 4.754 4.480 0.000 0.000 0.351 55 M C 0.213 176.446 176.300 -0.113 0.000 1.240 55 M CA -0.521 54.719 55.300 -0.099 0.000 1.083 55 M CB 0.473 33.020 32.600 -0.088 0.000 1.593 55 M HN -0.023 nan 8.290 nan 0.000 0.463 56 I N 5.601 126.118 120.570 -0.089 0.000 2.710 56 I HA -0.060 4.110 4.170 0.000 0.000 0.286 56 I C 0.066 176.091 176.117 -0.153 0.000 1.181 56 I CA 0.175 61.415 61.300 -0.100 0.000 1.430 56 I CB 0.292 38.268 38.000 -0.040 0.000 1.367 56 I HN 0.681 nan 8.210 nan 0.000 0.577 57 L N 4.989 126.090 121.223 -0.202 0.000 2.472 57 L HA 0.722 5.062 4.340 0.000 0.000 0.256 57 L C 0.602 176.972 176.870 -0.834 0.000 1.111 57 L CA -0.495 54.150 54.840 -0.325 0.000 0.800 57 L CB 0.824 42.776 42.059 -0.178 0.000 1.286 57 L HN 0.852 nan 8.230 nan 0.000 0.479 58 G N 0.285 108.425 108.800 -1.101 0.000 2.785 58 G HA2 -0.107 3.853 3.960 0.000 0.000 0.686 58 G HA3 -0.107 3.853 3.960 0.000 0.000 0.686 58 G C -0.524 173.873 174.900 -0.837 0.000 1.155 58 G CA -0.124 43.900 45.100 -1.793 0.000 0.760 58 G HN 1.100 nan 8.290 nan 0.000 0.624 59 H N -0.131 118.658 119.070 -0.468 0.000 3.192 59 H HA 0.416 4.972 4.556 0.000 0.000 0.247 59 H C -0.343 174.884 175.328 -0.169 0.000 1.203 59 H CA 0.064 55.971 56.048 -0.235 0.000 0.973 59 H CB 0.562 30.392 29.762 0.113 0.000 2.500 59 H HN 0.542 nan 8.280 nan 0.000 0.678 60 E N 1.576 121.640 120.200 -0.226 0.000 2.316 60 E HA 0.691 5.041 4.350 0.000 0.000 0.254 60 E C -1.266 175.292 176.600 -0.071 0.000 0.902 60 E CA -0.678 55.673 56.400 -0.082 0.000 0.801 60 E CB 2.348 32.017 29.700 -0.050 0.000 1.270 60 E HN 0.508 nan 8.360 nan 0.000 0.414 61 A N 2.162 124.948 122.820 -0.057 0.000 2.520 61 A HA 0.621 4.941 4.320 0.000 0.000 0.298 61 A C -1.179 176.446 177.584 0.069 0.000 1.051 61 A CA -0.586 51.449 52.037 -0.003 0.000 0.690 61 A CB 1.542 20.485 19.000 -0.096 0.000 1.281 61 A HN 0.316 nan 8.150 nan 0.000 0.402 62 V N 1.573 121.544 119.914 0.094 0.000 2.435 62 V HA 0.773 4.894 4.120 0.000 0.000 0.290 62 V C 0.793 176.974 176.094 0.146 0.000 1.030 62 V CA 0.531 62.894 62.300 0.105 0.000 0.881 62 V CB 1.414 33.282 31.823 0.075 0.000 0.983 62 V HN 1.356 nan 8.190 nan 0.000 0.445 63 G N 3.400 112.288 108.800 0.146 0.000 2.798 63 G HA2 0.672 4.632 3.960 0.000 0.000 0.286 63 G HA3 0.672 4.632 3.960 0.000 0.000 0.286 63 G C -1.558 173.366 174.900 0.040 0.000 1.389 63 G CA -0.533 44.645 45.100 0.130 0.000 0.894 63 G HN 0.583 nan 8.290 nan 0.000 0.488 64 Q N -0.088 119.690 119.800 -0.037 0.000 2.323 64 Q HA 0.441 4.781 4.340 0.000 0.000 0.271 64 Q C -0.663 175.258 176.000 -0.133 0.000 1.048 64 Q CA -0.851 54.911 55.803 -0.069 0.000 0.792 64 Q CB 1.781 30.471 28.738 -0.079 0.000 1.280 64 Q HN 0.375 nan 8.270 nan 0.000 0.441 65 I N 4.987 125.496 120.570 -0.102 0.000 2.618 65 I HA -0.046 4.124 4.170 0.000 0.000 0.284 65 I C 1.210 177.249 176.117 -0.129 0.000 1.146 65 I CA 0.441 61.670 61.300 -0.118 0.000 1.425 65 I CB 0.741 38.697 38.000 -0.073 0.000 1.383 65 I HN 0.719 nan 8.210 nan 0.000 0.562 66 V N 2.861 122.685 119.914 -0.150 0.000 3.635 66 V HA 0.373 4.493 4.120 0.000 0.000 0.266 66 V C 0.525 176.559 176.094 -0.099 0.000 1.316 66 V CA 0.186 62.406 62.300 -0.135 0.000 1.060 66 V CB 0.060 31.787 31.823 -0.160 0.000 0.820 66 V HN 0.804 nan 8.190 nan 0.000 0.447 67 K N 0.856 121.201 120.400 -0.091 0.000 2.557 67 K HA 0.625 4.945 4.320 0.000 0.000 0.261 67 K C -1.692 174.872 176.600 -0.061 0.000 0.932 67 K CA -0.300 55.949 56.287 -0.064 0.000 0.829 67 K CB 2.851 35.321 32.500 -0.050 0.000 1.358 67 K HN 0.271 nan 8.250 nan 0.000 0.430 68 V N -0.123 119.766 119.914 -0.042 0.000 2.876 68 V HA 0.820 4.940 4.120 0.000 0.000 0.312 68 V C 0.278 176.360 176.094 -0.021 0.000 1.085 68 V CA -0.675 61.603 62.300 -0.037 0.000 0.945 68 V CB 1.510 33.315 31.823 -0.030 0.000 1.017 68 V HN 0.810 nan 8.190 nan 0.000 0.428 69 G N 1.598 110.388 108.800 -0.016 0.000 2.606 69 G HA2 0.370 4.330 3.960 0.000 0.000 0.252 69 G HA3 0.370 4.330 3.960 0.000 0.000 0.252 69 G C 1.060 175.960 174.900 0.000 0.000 1.206 69 G CA 0.165 45.265 45.100 -0.001 0.000 0.861 69 G HN 1.672 nan 8.290 nan 0.000 0.561 70 S N -0.114 115.589 115.700 0.005 0.000 2.469 70 S HA -0.050 4.420 4.470 0.000 0.000 0.238 70 S C 1.701 176.303 174.600 0.004 0.000 0.998 70 S CA 0.755 58.957 58.200 0.004 0.000 0.957 70 S CB -0.165 63.039 63.200 0.007 0.000 0.764 70 S HN 0.396 nan 8.310 nan 0.000 0.514 71 L N 1.291 122.517 121.223 0.006 0.000 2.693 71 L HA 0.361 4.701 4.340 0.000 0.000 0.235 71 L C -0.084 176.787 176.870 0.001 0.000 1.127 71 L CA -0.325 54.518 54.840 0.005 0.000 0.914 71 L CB 0.465 42.530 42.059 0.010 0.000 1.193 71 L HN 0.123 nan 8.230 nan 0.000 0.502 72 V N 2.116 122.029 119.914 -0.002 0.000 2.572 72 V HA -0.046 4.074 4.120 0.000 0.000 0.291 72 V C 1.177 177.266 176.094 -0.008 0.000 1.039 72 V CA 0.472 62.769 62.300 -0.006 0.000 1.055 72 V CB 1.082 32.898 31.823 -0.012 0.000 0.969 72 V HN 0.489 nan 8.190 nan 0.000 0.482 73 K N 4.344 124.737 120.400 -0.010 0.000 2.450 73 K HA 0.273 4.593 4.320 0.000 0.000 0.206 73 K C 1.216 177.808 176.600 -0.013 0.000 1.148 73 K CA -0.242 56.039 56.287 -0.011 0.000 1.014 73 K CB 0.435 32.927 32.500 -0.012 0.000 0.966 73 K HN 0.483 nan 8.250 nan 0.000 0.566 74 R N 0.737 121.228 120.500 -0.015 0.000 2.365 74 R HA 0.368 4.708 4.340 0.000 0.000 0.223 74 R C -0.089 176.204 176.300 -0.011 0.000 0.899 74 R CA -0.047 56.044 56.100 -0.015 0.000 1.059 74 R CB 0.420 30.707 30.300 -0.021 0.000 1.086 74 R HN 0.059 nan 8.270 nan 0.000 0.522 75 L N 1.667 122.884 121.223 -0.011 0.000 2.381 75 L HA 0.461 4.802 4.340 0.000 0.000 0.268 75 L C -0.650 176.213 176.870 -0.011 0.000 0.997 75 L CA -0.955 53.879 54.840 -0.011 0.000 0.818 75 L CB 2.156 44.206 42.059 -0.015 0.000 1.310 75 L HN -0.059 nan 8.230 nan 0.000 0.416 76 K N 0.884 121.279 120.400 -0.009 0.000 2.443 76 K HA 0.632 4.952 4.320 0.000 0.000 0.251 76 K C -0.971 175.622 176.600 -0.012 0.000 0.972 76 K CA -0.926 55.357 56.287 -0.006 0.000 0.833 76 K CB 2.134 34.637 32.500 0.006 0.000 1.317 76 K HN 0.183 nan 8.250 nan 0.000 0.441 77 V N 1.667 121.571 119.914 -0.016 0.000 2.584 77 V HA 0.086 4.206 4.120 0.000 0.000 0.303 77 V C 1.434 177.523 176.094 -0.008 0.000 1.035 77 V CA 2.110 64.393 62.300 -0.029 0.000 1.172 77 V CB -0.124 31.674 31.823 -0.041 0.000 0.896 77 V HN 1.171 nan 8.190 nan 0.000 0.486 78 G N 3.826 112.610 108.800 -0.027 0.000 2.254 78 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 78 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 78 G C -0.009 174.889 174.900 -0.003 0.000 1.003 78 G CA -0.010 45.086 45.100 -0.006 0.000 0.622 78 G HN 0.662 nan 8.290 nan 0.000 0.507 79 D N 1.807 122.204 120.400 -0.006 0.000 2.443 79 D HA 0.420 5.060 4.640 0.000 0.000 0.239 79 D C 0.645 176.944 176.300 -0.001 0.000 1.136 79 D CA 0.586 54.586 54.000 -0.000 0.000 0.879 79 D CB 0.696 41.494 40.800 -0.003 0.000 1.195 79 D HN 0.418 nan 8.370 nan 0.000 0.443 80 K N 0.802 121.209 120.400 0.013 0.000 2.159 80 K HA 0.541 4.862 4.320 0.000 0.000 0.266 80 K C -0.481 176.137 176.600 0.029 0.000 0.975 80 K CA -0.887 55.414 56.287 0.024 0.000 0.865 80 K CB 1.737 34.258 32.500 0.036 0.000 1.087 80 K HN 0.237 nan 8.250 nan 0.000 0.446 81 V N -0.095 119.844 119.914 0.040 0.000 3.007 81 V HA 0.555 4.676 4.120 0.000 0.000 0.311 81 V C -0.505 175.631 176.094 0.070 0.000 1.120 81 V CA -1.193 61.137 62.300 0.049 0.000 0.980 81 V CB 1.535 33.388 31.823 0.050 0.000 1.033 81 V HN 0.610 nan 8.190 nan 0.000 0.429 82 I N 2.785 123.393 120.570 0.064 0.000 2.325 82 I HA 0.410 4.581 4.170 0.000 0.000 0.291 82 I C -0.288 175.889 176.117 0.100 0.000 1.019 82 I CA -0.577 60.765 61.300 0.069 0.000 1.302 82 I CB 1.639 39.665 38.000 0.044 0.000 1.401 82 I HN 0.464 nan 8.210 nan 0.000 0.485 83 V N 9.060 129.049 119.914 0.125 0.000 2.364 83 V HA 0.291 4.411 4.120 0.000 0.000 0.272 83 V C -1.956 174.230 176.094 0.154 0.000 1.036 83 V CA -1.656 60.752 62.300 0.180 0.000 0.880 83 V CB 0.877 32.833 31.823 0.221 0.000 0.991 83 V HN 0.585 nan 8.190 nan 0.000 0.460 84 P HA 0.226 nan 4.420 nan 0.000 0.278 84 P C 0.513 177.932 177.300 0.198 0.000 1.238 84 P CA -0.292 62.888 63.100 0.133 0.000 0.794 84 P CB 1.609 33.375 31.700 0.110 0.000 0.955 85 A N 2.955 125.854 122.820 0.131 0.000 1.933 85 A HA -0.080 4.240 4.320 0.000 0.000 0.218 85 A C 1.079 178.736 177.584 0.121 0.000 1.175 85 A CA 1.390 53.530 52.037 0.171 0.000 0.628 85 A CB -0.810 18.180 19.000 -0.017 0.000 0.814 85 A HN 0.495 nan 8.150 nan 0.000 0.444 86 I N 0.700 121.275 120.570 0.007 0.000 2.336 86 I HA 0.286 4.457 4.170 0.000 0.000 0.292 86 I C 0.247 176.344 176.117 -0.033 0.000 0.991 86 I CA 0.130 61.402 61.300 -0.046 0.000 1.227 86 I CB 1.711 39.639 38.000 -0.121 0.000 1.366 86 I HN 0.167 nan 8.210 nan 0.000 0.466 87 T N 4.225 118.714 114.554 -0.108 0.000 3.226 87 T HA 0.531 4.882 4.350 0.000 0.000 0.378 87 T C -2.654 171.952 174.700 -0.156 0.000 1.380 87 T CA -2.002 60.051 62.100 -0.077 0.000 1.396 87 T CB 0.588 69.366 68.868 -0.150 0.000 1.044 87 T HN 0.115 nan 8.240 nan 0.000 0.586 88 P HA 0.178 nan 4.420 nan 0.000 0.270 88 P C -0.365 176.670 177.300 -0.441 0.000 1.223 88 P CA -0.197 62.550 63.100 -0.588 0.000 0.785 88 P CB 0.486 31.354 31.700 -1.388 0.000 0.923 89 D N 1.640 121.859 120.400 -0.302 0.000 2.441 89 D HA 0.025 4.665 4.640 0.000 0.000 0.221 89 D C 0.456 176.674 176.300 -0.137 0.000 1.156 89 D CA 0.052 53.982 54.000 -0.117 0.000 0.896 89 D CB 0.209 40.980 40.800 -0.047 0.000 1.028 89 D HN 0.456 nan 8.370 nan 0.000 0.509 90 W N 1.626 122.935 121.300 0.014 0.000 2.525 90 W HA 0.016 4.677 4.660 0.001 0.000 0.259 90 W C 2.252 178.780 176.519 0.016 0.000 1.253 90 W CA 0.223 57.575 57.345 0.012 0.000 1.262 90 W CB 0.260 29.723 29.460 0.005 0.000 1.122 90 W HN 0.444 nan 8.180 nan 0.000 0.607 91 G N -0.660 108.251 108.800 0.186 0.000 3.088 91 G HA2 -0.012 3.949 3.960 0.000 0.000 0.217 91 G HA3 -0.012 3.949 3.960 0.000 0.000 0.217 91 G C 0.507 175.449 174.900 0.069 0.000 1.159 91 G CA -0.241 44.931 45.100 0.120 0.000 0.760 91 G HN -0.082 nan 8.290 nan 0.000 0.550 92 E N 0.476 120.701 120.200 0.041 0.000 2.409 92 E HA 0.031 4.381 4.350 0.000 0.000 0.257 92 E C 1.173 177.790 176.600 0.030 0.000 1.150 92 E CA -0.303 56.109 56.400 0.019 0.000 0.942 92 E CB 0.978 30.673 29.700 -0.009 0.000 0.979 92 E HN 0.393 nan 8.360 nan 0.000 0.447 93 E N 1.473 121.689 120.200 0.026 0.000 2.065 93 E HA -0.292 4.058 4.350 0.000 0.000 0.201 93 E C 1.064 177.697 176.600 0.056 0.000 1.016 93 E CA 1.932 58.353 56.400 0.036 0.000 0.818 93 E CB 0.141 29.855 29.700 0.024 0.000 0.749 93 E HN 0.406 nan 8.360 nan 0.000 0.453 94 E N 0.270 120.504 120.200 0.056 0.000 2.110 94 E HA -0.133 4.217 4.350 0.000 0.000 0.193 94 E C 2.190 178.858 176.600 0.114 0.000 0.988 94 E CA 1.463 57.927 56.400 0.106 0.000 0.804 94 E CB -0.092 29.677 29.700 0.115 0.000 0.745 94 E HN 0.159 nan 8.360 nan 0.000 0.458 95 S N 0.841 116.567 115.700 0.043 0.000 2.368 95 S HA -0.186 4.284 4.470 0.000 0.000 0.224 95 S C 1.828 176.484 174.600 0.092 0.000 1.029 95 S CA 1.002 59.218 58.200 0.028 0.000 0.988 95 S CB -0.224 62.964 63.200 -0.019 0.000 0.838 95 S HN 0.303 nan 8.310 nan 0.000 0.462 96 Q N 0.693 120.546 119.800 0.088 0.000 2.291 96 Q HA -0.080 4.260 4.340 0.000 0.000 0.206 96 Q C 1.713 177.761 176.000 0.080 0.000 0.976 96 Q CA 0.847 56.701 55.803 0.085 0.000 0.875 96 Q CB -0.138 28.642 28.738 0.070 0.000 0.927 96 Q HN 0.616 nan 8.270 nan 0.000 0.450 97 R N -1.227 119.332 120.500 0.097 0.000 2.507 97 R HA 0.301 4.641 4.340 0.000 0.000 0.298 97 R C 0.638 177.000 176.300 0.104 0.000 0.999 97 R CA 0.528 56.695 56.100 0.111 0.000 1.082 97 R CB 0.428 30.811 30.300 0.137 0.000 1.246 97 R HN 0.106 nan 8.270 nan 0.000 0.553 98 G N 0.498 109.320 108.800 0.036 0.000 2.144 98 G HA2 -0.284 3.677 3.960 0.000 0.000 0.218 98 G HA3 -0.284 3.677 3.960 0.000 0.000 0.218 98 G C -0.463 174.229 174.900 -0.348 0.000 0.988 98 G CA -0.163 44.854 45.100 -0.138 0.000 0.659 98 G HN 0.440 nan 8.290 nan 0.000 0.522 99 Y N 0.124 120.456 120.300 0.054 0.000 2.495 99 Y HA 0.345 4.896 4.550 0.001 0.000 0.362 99 Y C -1.306 174.564 175.900 -0.049 0.000 0.956 99 Y CA -1.480 56.654 58.100 0.057 0.000 1.127 99 Y CB 1.477 40.039 38.460 0.170 0.000 1.173 99 Y HN 0.112 nan 8.280 nan 0.000 0.639 100 P HA -0.201 nan 4.420 nan 0.000 0.223 100 P C 1.641 178.722 177.300 -0.365 0.000 1.151 100 P CA 1.294 64.188 63.100 -0.343 0.000 0.787 100 P CB 0.119 31.361 31.700 -0.764 0.000 0.788 101 M N -1.889 117.526 119.600 -0.308 0.000 2.549 101 M HA -0.072 4.408 4.480 0.000 0.000 0.260 101 M C 0.411 176.430 176.300 -0.469 0.000 1.076 101 M CA 1.729 56.797 55.300 -0.388 0.000 1.090 101 M CB -1.511 30.842 32.600 -0.412 0.000 1.418 101 M HN 0.023 nan 8.290 nan 0.000 0.486 102 H N 1.571 120.635 119.070 -0.010 0.000 2.469 102 H HA 0.324 4.880 4.556 0.000 0.000 0.286 102 H C 0.126 175.434 175.328 -0.034 0.000 1.106 102 H CA -0.002 56.042 56.048 -0.006 0.000 1.055 102 H CB -0.206 29.553 29.762 -0.004 0.000 1.618 102 H HN 0.457 nan 8.280 nan 0.000 0.559 103 S N -0.031 115.653 115.700 -0.026 0.000 2.515 103 S HA 0.275 4.745 4.470 0.000 0.000 0.285 103 S C 1.531 176.118 174.600 -0.022 0.000 1.265 103 S CA 0.408 58.579 58.200 -0.049 0.000 1.079 103 S CB 0.811 63.921 63.200 -0.150 0.000 0.877 103 S HN 0.626 nan 8.310 nan 0.000 0.493 104 G N 1.945 110.733 108.800 -0.021 0.000 2.176 104 G HA2 0.271 4.231 3.960 0.000 0.000 0.253 104 G HA3 0.271 4.231 3.960 0.000 0.000 0.253 104 G C 0.762 175.624 174.900 -0.063 0.000 0.979 104 G CA -0.062 45.011 45.100 -0.046 0.000 0.641 104 G HN 2.413 nan 8.290 nan 0.000 0.530 105 G N -1.454 107.330 108.800 -0.026 0.000 2.351 105 G HA2 0.457 4.417 3.960 0.000 0.000 0.353 105 G HA3 0.457 4.417 3.960 0.000 0.000 0.353 105 G C -0.235 174.677 174.900 0.020 0.000 1.358 105 G CA 0.073 45.150 45.100 -0.038 0.000 0.995 105 G HN 1.336 nan 8.290 nan 0.000 0.611 106 M N 1.248 120.839 119.600 -0.015 0.000 2.284 106 M HA 0.378 4.859 4.480 0.000 0.000 0.351 106 M C 1.343 177.750 176.300 0.178 0.000 1.443 106 M CA 0.803 56.128 55.300 0.041 0.000 1.031 106 M CB -0.405 32.149 32.600 -0.076 0.000 1.893 106 M HN 1.110 nan 8.290 nan 0.000 0.456 107 L N 3.392 124.883 121.223 0.446 0.000 4.696 107 L HA -0.275 4.065 4.340 0.000 0.000 0.425 107 L C 1.276 178.282 176.870 0.226 0.000 1.115 107 L CA 0.414 55.427 54.840 0.289 0.000 0.996 107 L CB -2.630 39.578 42.059 0.248 0.000 2.077 107 L HN 1.011 nan 8.230 nan 0.000 0.792 108 G N 0.231 109.137 108.800 0.176 0.000 2.470 108 G HA2 -0.028 3.932 3.960 0.000 0.000 0.220 108 G HA3 -0.028 3.932 3.960 0.000 0.000 0.220 108 G C 1.314 176.320 174.900 0.175 0.000 1.121 108 G CA 0.968 46.175 45.100 0.179 0.000 0.766 108 G HN 0.590 nan 8.290 nan 0.000 0.553 109 G N -0.843 107.972 108.800 0.026 0.000 2.572 109 G HA2 -0.032 3.929 3.960 0.000 0.000 0.216 109 G HA3 -0.032 3.929 3.960 0.000 0.000 0.216 109 G C 0.398 175.277 174.900 -0.035 0.000 1.133 109 G CA -0.191 44.859 45.100 -0.082 0.000 0.791 109 G HN 0.306 nan 8.290 nan 0.000 0.538 110 W N 2.610 123.794 121.300 -0.193 0.000 2.318 110 W HA 0.543 5.204 4.660 0.000 0.000 0.362 110 W C 0.714 176.982 176.519 -0.419 0.000 0.978 110 W CA -1.865 55.316 57.345 -0.272 0.000 1.509 110 W CB 0.366 29.681 29.460 -0.241 0.000 1.437 110 W HN -0.049 nan 8.180 nan 0.000 0.361 111 K N 3.684 123.798 120.400 -0.478 0.000 2.161 111 K HA 0.069 4.389 4.320 0.000 0.000 0.205 111 K C 0.271 176.367 176.600 -0.840 0.000 1.035 111 K CA 0.216 55.855 56.287 -1.081 0.000 0.970 111 K CB -0.299 31.695 32.500 -0.844 0.000 0.866 111 K HN -0.038 nan 8.250 nan 0.000 0.461 112 F N 3.279 123.042 119.950 -0.312 0.000 2.539 112 F HA -0.133 4.394 4.527 0.000 0.000 0.393 112 F C 1.222 176.921 175.800 -0.169 0.000 1.032 112 F CA 0.780 58.663 58.000 -0.196 0.000 1.120 112 F CB -0.492 38.474 39.000 -0.056 0.000 1.014 112 F HN 0.358 nan 8.300 nan 0.000 0.546 113 S N 0.657 116.318 115.700 -0.065 0.000 3.261 113 S HA -0.345 4.125 4.470 0.000 0.000 0.287 113 S C 1.176 175.587 174.600 -0.316 0.000 1.281 113 S CA 1.134 59.279 58.200 -0.092 0.000 1.053 113 S CB -1.932 61.314 63.200 0.076 0.000 1.251 113 S HN 0.717 nan 8.310 nan 0.000 0.659 114 N N 1.831 120.079 118.700 -0.754 0.000 2.426 114 N HA 0.320 5.060 4.740 0.000 0.000 0.205 114 N C 1.104 176.348 175.510 -0.444 0.000 1.040 114 N CA 1.402 53.856 53.050 -0.992 0.000 0.990 114 N CB -0.433 37.024 38.487 -1.717 0.000 1.215 114 N HN 0.844 nan 8.380 nan 0.000 0.491 115 F N -1.589 118.132 119.950 -0.382 0.000 2.856 115 F HA 0.562 5.089 4.527 0.000 0.000 0.338 115 F C 0.222 175.928 175.800 -0.157 0.000 1.100 115 F CA -0.738 57.125 58.000 -0.229 0.000 1.150 115 F CB -0.107 38.769 39.000 -0.207 0.000 1.101 115 F HN -0.156 nan 8.300 nan 0.000 0.548 116 K N 1.625 121.726 120.400 -0.498 0.000 2.203 116 K HA 0.200 4.520 4.320 0.000 0.000 0.251 116 K C -0.768 175.767 176.600 -0.109 0.000 0.944 116 K CA -0.773 55.364 56.287 -0.250 0.000 0.829 116 K CB 1.025 33.293 32.500 -0.387 0.000 1.125 116 K HN -0.114 nan 8.250 nan 0.000 0.430 117 D N 2.219 122.615 120.400 -0.006 0.000 2.531 117 D HA -0.014 4.626 4.640 0.000 0.000 0.239 117 D C 0.480 176.854 176.300 0.124 0.000 1.144 117 D CA 0.590 54.611 54.000 0.035 0.000 0.869 117 D CB 0.978 41.816 40.800 0.063 0.000 1.160 117 D HN 0.710 nan 8.370 nan 0.000 0.484 118 G N 0.579 109.373 108.800 -0.010 0.000 2.546 118 G HA2 0.267 4.227 3.960 0.000 0.000 0.239 118 G HA3 0.267 4.227 3.960 0.000 0.000 0.239 118 G C 1.085 175.693 174.900 -0.486 0.000 1.476 118 G CA -0.005 44.994 45.100 -0.167 0.000 1.064 118 G HN 0.388 nan 8.290 nan 0.000 0.561 119 V N -3.295 116.105 119.914 -0.856 0.000 3.647 119 V HA 0.364 4.484 4.120 0.000 0.000 0.279 119 V C 0.489 176.442 176.094 -0.235 0.000 1.314 119 V CA 0.014 61.670 62.300 -1.073 0.000 1.125 119 V CB -0.576 30.363 31.823 -1.475 0.000 0.907 119 V HN 0.269 nan 8.190 nan 0.000 0.434 120 F N 3.664 123.470 119.950 -0.240 0.000 2.705 120 F HA 0.631 5.158 4.527 0.000 0.000 0.355 120 F C 0.917 176.729 175.800 0.021 0.000 1.172 120 F CA -0.555 57.381 58.000 -0.107 0.000 1.332 120 F CB -1.208 37.677 39.000 -0.192 0.000 1.621 120 F HN 0.493 nan 8.300 nan 0.000 0.605 121 S N -2.420 113.464 115.700 0.307 0.000 2.625 121 S HA 0.398 4.869 4.470 0.000 0.000 0.271 121 S C 0.647 175.441 174.600 0.324 0.000 1.161 121 S CA -0.923 57.465 58.200 0.313 0.000 0.820 121 S CB 1.834 65.180 63.200 0.243 0.000 1.137 121 S HN 0.221 nan 8.310 nan 0.000 0.470 122 E N -0.326 120.031 120.200 0.262 0.000 2.153 122 E HA 0.056 4.406 4.350 0.000 0.000 0.194 122 E C -0.126 176.573 176.600 0.166 0.000 0.988 122 E CA 1.137 57.667 56.400 0.217 0.000 0.811 122 E CB 0.010 29.808 29.700 0.162 0.000 0.746 122 E HN 0.410 nan 8.360 nan 0.000 0.466 123 V N 0.649 120.657 119.914 0.157 0.000 2.851 123 V HA 0.329 4.450 4.120 0.000 0.000 0.307 123 V C -0.877 175.313 176.094 0.159 0.000 1.129 123 V CA -1.010 61.316 62.300 0.043 0.000 0.932 123 V CB 1.480 33.305 31.823 0.003 0.000 1.024 123 V HN 0.144 nan 8.190 nan 0.000 0.426 124 F N 0.549 120.540 119.950 0.069 0.000 2.664 124 F HA 0.741 5.268 4.527 0.000 0.000 0.329 124 F C -0.566 175.342 175.800 0.181 0.000 1.090 124 F CA -0.902 57.165 58.000 0.111 0.000 0.978 124 F CB 1.564 40.580 39.000 0.026 0.000 1.378 124 F HN 0.623 nan 8.300 nan 0.000 0.495 125 H N 0.600 119.919 119.070 0.415 0.000 2.469 125 H HA 0.728 5.284 4.556 0.000 0.000 0.342 125 H C -1.855 173.717 175.328 0.407 0.000 1.115 125 H CA -0.695 55.513 56.048 0.267 0.000 1.204 125 H CB 2.071 31.946 29.762 0.188 0.000 1.492 125 H HN 0.618 nan 8.280 nan 0.000 0.499 126 V N 6.807 126.634 119.914 -0.144 0.000 2.483 126 V HA 0.117 4.237 4.120 0.000 0.000 0.297 126 V C 0.168 176.141 176.094 -0.200 0.000 1.027 126 V CA -1.142 61.184 62.300 0.043 0.000 0.855 126 V CB 1.466 33.394 31.823 0.175 0.000 0.995 126 V HN 0.833 nan 8.190 nan 0.000 0.424 127 N N 3.521 122.220 118.700 -0.002 0.000 2.503 127 N HA 0.123 4.863 4.740 0.000 0.000 0.267 127 N C 0.070 175.619 175.510 0.064 0.000 1.214 127 N CA -0.342 52.752 53.050 0.072 0.000 0.959 127 N CB 0.704 39.270 38.487 0.132 0.000 1.142 127 N HN 0.765 nan 8.380 nan 0.000 0.455 128 E N -0.866 119.381 120.200 0.078 0.000 2.183 128 E HA -0.266 4.085 4.350 0.000 0.000 0.196 128 E C 0.592 177.245 176.600 0.087 0.000 1.364 128 E CA 0.369 56.833 56.400 0.106 0.000 0.700 128 E CB -1.380 28.441 29.700 0.202 0.000 1.106 128 E HN 0.731 nan 8.360 nan 0.000 0.347 129 A N 0.812 123.653 122.820 0.035 0.000 1.902 129 A HA -0.248 4.072 4.320 0.000 0.000 0.217 129 A C 1.761 179.360 177.584 0.025 0.000 1.181 129 A CA 1.793 53.845 52.037 0.026 0.000 0.623 129 A CB -0.022 18.968 19.000 -0.017 0.000 0.818 129 A HN 0.344 nan 8.150 nan 0.000 0.443 130 D N -0.003 120.401 120.400 0.007 0.000 2.149 130 D HA -0.077 4.563 4.640 0.000 0.000 0.198 130 D C 2.123 178.401 176.300 -0.037 0.000 0.990 130 D CA 1.588 55.579 54.000 -0.016 0.000 0.839 130 D CB -0.299 40.485 40.800 -0.026 0.000 0.948 130 D HN 0.452 nan 8.370 nan 0.000 0.460 131 A N 0.325 123.122 122.820 -0.039 0.000 2.016 131 A HA -0.053 4.267 4.320 0.000 0.000 0.217 131 A C 1.771 179.350 177.584 -0.009 0.000 1.162 131 A CA 0.810 52.762 52.037 -0.142 0.000 0.662 131 A CB 0.037 18.899 19.000 -0.231 0.000 0.812 131 A HN 0.074 nan 8.150 nan 0.000 0.450 132 N N -0.803 117.963 118.700 0.110 0.000 2.205 132 N HA 0.259 4.999 4.740 0.000 0.000 0.201 132 N C -0.512 175.080 175.510 0.137 0.000 1.128 132 N CA 0.264 53.425 53.050 0.185 0.000 0.867 132 N CB 0.606 39.227 38.487 0.224 0.000 0.996 132 N HN 0.344 nan 8.380 nan 0.000 0.503 133 L N 0.642 121.917 121.223 0.087 0.000 2.362 133 L HA 0.658 4.998 4.340 0.000 0.000 0.275 133 L C -0.395 176.502 176.870 0.045 0.000 0.998 133 L CA -0.931 53.958 54.840 0.080 0.000 0.820 133 L CB 2.073 44.176 42.059 0.073 0.000 1.270 133 L HN -0.155 nan 8.230 nan 0.000 0.415 134 A N 4.123 126.970 122.820 0.046 0.000 2.305 134 A HA 0.689 5.010 4.320 0.000 0.000 0.322 134 A C -0.368 177.231 177.584 0.026 0.000 1.187 134 A CA -0.563 51.489 52.037 0.025 0.000 0.825 134 A CB 0.699 19.712 19.000 0.022 0.000 1.164 134 A HN 0.683 nan 8.150 nan 0.000 0.498 135 L N 1.825 123.057 121.223 0.015 0.000 2.490 135 L HA 0.066 4.407 4.340 0.000 0.000 0.274 135 L C 0.255 177.137 176.870 0.019 0.000 1.201 135 L CA -0.386 54.464 54.840 0.016 0.000 0.869 135 L CB 0.429 42.494 42.059 0.009 0.000 1.123 135 L HN 0.708 nan 8.230 nan 0.000 0.484 136 L N 6.748 127.986 121.223 0.025 0.000 2.433 136 L HA 0.287 4.627 4.340 0.000 0.000 0.275 136 L C -2.075 174.808 176.870 0.022 0.000 1.128 136 L CA -0.942 53.914 54.840 0.026 0.000 0.875 136 L CB 0.095 42.175 42.059 0.034 0.000 1.171 136 L HN 0.315 nan 8.230 nan 0.000 0.463 137 P HA 0.139 nan 4.420 nan 0.000 0.266 137 P C 0.098 177.410 177.300 0.020 0.000 1.195 137 P CA -0.028 63.082 63.100 0.017 0.000 0.768 137 P CB 0.520 32.229 31.700 0.015 0.000 0.838 138 R N 1.649 122.161 120.500 0.019 0.000 2.237 138 R HA -0.094 4.246 4.340 0.000 0.000 0.219 138 R C 0.919 177.233 176.300 0.023 0.000 1.080 138 R CA 1.271 57.383 56.100 0.021 0.000 0.995 138 R CB -0.179 30.132 30.300 0.018 0.000 0.875 138 R HN 0.619 nan 8.270 nan 0.000 0.462 139 D N -0.438 119.975 120.400 0.021 0.000 2.340 139 D HA 0.015 4.655 4.640 0.000 0.000 0.217 139 D C 0.186 176.501 176.300 0.025 0.000 1.081 139 D CA 0.113 54.127 54.000 0.023 0.000 0.842 139 D CB 0.147 40.959 40.800 0.021 0.000 0.934 139 D HN 0.112 nan 8.370 nan 0.000 0.511 140 I N 0.647 121.232 120.570 0.026 0.000 2.406 140 I HA 0.225 4.396 4.170 0.000 0.000 0.290 140 I C 0.200 176.336 176.117 0.031 0.000 0.999 140 I CA -1.047 60.269 61.300 0.027 0.000 1.124 140 I CB 1.836 39.849 38.000 0.022 0.000 1.289 140 I HN -0.379 nan 8.210 nan 0.000 0.441 141 K N 6.708 127.128 120.400 0.033 0.000 2.382 141 K HA 0.120 4.440 4.320 0.000 0.000 0.275 141 K C -1.650 174.973 176.600 0.039 0.000 1.009 141 K CA -1.140 55.170 56.287 0.038 0.000 0.970 141 K CB 0.601 33.124 32.500 0.039 0.000 0.934 141 K HN 0.261 nan 8.250 nan 0.000 0.479 142 P HA -0.209 nan 4.420 nan 0.000 0.216 142 P C 0.355 177.679 177.300 0.039 0.000 1.153 142 P CA 1.412 64.538 63.100 0.043 0.000 0.858 142 P CB 0.259 31.986 31.700 0.045 0.000 0.789 143 E N -0.670 119.553 120.200 0.039 0.000 2.110 143 E HA -0.177 4.173 4.350 0.000 0.000 0.193 143 E C 1.655 178.279 176.600 0.040 0.000 0.988 143 E CA 1.332 57.756 56.400 0.041 0.000 0.804 143 E CB -0.781 28.944 29.700 0.042 0.000 0.745 143 E HN 0.310 nan 8.360 nan 0.000 0.458 144 D N -0.079 120.344 120.400 0.037 0.000 2.149 144 D HA -0.042 4.598 4.640 0.000 0.000 0.201 144 D C 1.780 178.091 176.300 0.019 0.000 0.972 144 D CA 1.356 55.375 54.000 0.033 0.000 0.835 144 D CB -0.298 40.523 40.800 0.035 0.000 0.966 144 D HN 0.213 nan 8.370 nan 0.000 0.476 145 A N 0.488 123.321 122.820 0.021 0.000 2.014 145 A HA -0.067 4.253 4.320 0.000 0.000 0.218 145 A C 2.252 179.843 177.584 0.011 0.000 1.163 145 A CA 0.667 52.711 52.037 0.012 0.000 0.652 145 A CB -0.631 18.382 19.000 0.021 0.000 0.808 145 A HN 0.175 nan 8.150 nan 0.000 0.449 146 V N 0.016 119.944 119.914 0.023 0.000 2.720 146 V HA -0.202 3.918 4.120 0.000 0.000 0.256 146 V C 2.120 178.220 176.094 0.010 0.000 1.082 146 V CA 1.903 64.217 62.300 0.024 0.000 1.101 146 V CB -0.559 31.286 31.823 0.037 0.000 0.693 146 V HN 0.539 nan 8.190 nan 0.000 0.479 147 M N -1.045 118.555 119.600 0.000 0.000 2.476 147 M HA -0.002 4.478 4.480 0.000 0.000 0.262 147 M C 1.981 178.244 176.300 -0.062 0.000 1.079 147 M CA 1.383 56.671 55.300 -0.020 0.000 1.104 147 M CB -0.893 31.698 32.600 -0.016 0.000 1.409 147 M HN 0.333 nan 8.290 nan 0.000 0.467 148 L N -0.580 120.605 121.223 -0.064 0.000 2.141 148 L HA -0.152 4.188 4.340 0.000 0.000 0.209 148 L C 2.458 179.287 176.870 -0.068 0.000 1.094 148 L CA 0.745 55.527 54.840 -0.096 0.000 0.763 148 L CB -0.736 41.279 42.059 -0.073 0.000 0.908 148 L HN 0.241 nan 8.230 nan 0.000 0.437 149 S N -0.664 115.021 115.700 -0.024 0.000 2.387 149 S HA -0.226 4.244 4.470 0.000 0.000 0.230 149 S C 1.434 176.030 174.600 -0.008 0.000 1.035 149 S CA 1.958 60.161 58.200 0.005 0.000 1.014 149 S CB -0.080 63.136 63.200 0.028 0.000 0.836 149 S HN 0.552 nan 8.310 nan 0.000 0.466 150 D N -1.575 118.811 120.400 -0.023 0.000 2.119 150 D HA 0.152 4.792 4.640 0.000 0.000 0.311 150 D C 1.629 177.900 176.300 -0.048 0.000 1.155 150 D CA 0.122 54.104 54.000 -0.030 0.000 1.036 150 D CB -0.533 40.294 40.800 0.046 0.000 1.855 150 D HN -0.004 nan 8.370 nan 0.000 0.523 151 M N 0.950 120.525 119.600 -0.042 0.000 2.067 151 M HA -0.043 4.437 4.480 0.000 0.000 0.260 151 M C 2.260 178.497 176.300 -0.104 0.000 1.069 151 M CA 1.121 56.392 55.300 -0.048 0.000 1.117 151 M CB -0.985 31.596 32.600 -0.032 0.000 1.334 151 M HN -0.005 nan 8.290 nan 0.000 0.407 152 V N -0.217 119.581 119.914 -0.193 0.000 2.261 152 V HA -0.253 3.867 4.120 0.000 0.000 0.246 152 V C 2.601 178.462 176.094 -0.389 0.000 1.047 152 V CA 2.357 64.405 62.300 -0.420 0.000 1.015 152 V CB -1.197 30.297 31.823 -0.549 0.000 0.642 152 V HN 0.551 nan 8.190 nan 0.000 0.446 153 T N -0.816 113.598 114.554 -0.232 0.000 2.746 153 T HA -0.199 4.151 4.350 0.000 0.000 0.267 153 T C 1.886 176.588 174.700 0.002 0.000 1.039 153 T CA 2.451 64.478 62.100 -0.121 0.000 1.142 153 T CB -0.324 68.485 68.868 -0.098 0.000 0.866 153 T HN 0.611 nan 8.240 nan 0.000 0.444 154 T N 0.513 115.061 114.554 -0.010 0.000 2.701 154 T HA 0.069 4.419 4.350 0.000 0.000 0.263 154 T C 2.053 176.825 174.700 0.121 0.000 1.040 154 T CA 1.258 63.387 62.100 0.048 0.000 1.147 154 T CB -1.094 67.770 68.868 -0.007 0.000 0.865 154 T HN 0.522 nan 8.240 nan 0.000 0.426 155 G N 1.169 110.030 108.800 0.101 0.000 2.491 155 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 155 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 155 G C 1.268 176.341 174.900 0.288 0.000 1.180 155 G CA 0.644 45.841 45.100 0.162 0.000 0.774 155 G HN 0.374 nan 8.290 nan 0.000 0.562 156 F N 0.530 120.481 119.950 0.001 0.000 2.171 156 F HA 0.009 4.536 4.527 0.000 0.000 0.300 156 F C 2.378 178.216 175.800 0.064 0.000 1.090 156 F CA 0.940 58.948 58.000 0.014 0.000 1.293 156 F CB -1.094 37.902 39.000 -0.005 0.000 1.013 156 F HN 0.252 nan 8.300 nan 0.000 0.486 157 H N -0.223 118.948 119.070 0.169 0.000 2.387 157 H HA -0.040 4.516 4.556 0.000 0.000 0.299 157 H C 2.451 177.819 175.328 0.067 0.000 1.090 157 H CA 1.415 57.517 56.048 0.089 0.000 1.332 157 H CB -0.713 29.084 29.762 0.058 0.000 1.386 157 H HN 0.211 nan 8.280 nan 0.000 0.516 158 G N -0.162 108.675 108.800 0.061 0.000 2.476 158 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 158 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 158 G C 1.931 176.808 174.900 -0.037 0.000 1.164 158 G CA 1.210 46.309 45.100 -0.002 0.000 0.768 158 G HN 0.592 nan 8.290 nan 0.000 0.560 159 A N 0.696 123.504 122.820 -0.019 0.000 1.898 159 A HA 0.021 4.342 4.320 0.000 0.000 0.216 159 A C 2.168 179.710 177.584 -0.069 0.000 1.181 159 A CA 1.918 53.926 52.037 -0.049 0.000 0.620 159 A CB -0.378 18.567 19.000 -0.091 0.000 0.819 159 A HN 0.467 nan 8.150 nan 0.000 0.442 160 E N -0.090 120.066 120.200 -0.074 0.000 2.058 160 E HA -0.163 4.187 4.350 0.000 0.000 0.194 160 E C 1.897 178.389 176.600 -0.180 0.000 0.997 160 E CA 1.281 57.625 56.400 -0.093 0.000 0.801 160 E CB -0.315 29.373 29.700 -0.021 0.000 0.746 160 E HN 0.609 nan 8.360 nan 0.000 0.450 161 L N 0.335 121.381 121.223 -0.296 0.000 2.191 161 L HA -0.118 4.222 4.340 0.000 0.000 0.212 161 L C 2.272 179.020 176.870 -0.203 0.000 1.103 161 L CA 0.705 55.348 54.840 -0.328 0.000 0.769 161 L CB -0.268 41.618 42.059 -0.289 0.000 0.908 161 L HN 0.133 nan 8.230 nan 0.000 0.438 162 A N -0.674 122.101 122.820 -0.075 0.000 2.235 162 A HA -0.093 4.227 4.320 0.000 0.000 0.208 162 A C 1.014 178.606 177.584 0.012 0.000 1.172 162 A CA 0.479 52.530 52.037 0.022 0.000 0.786 162 A CB -0.501 18.517 19.000 0.030 0.000 0.804 162 A HN 0.584 nan 8.150 nan 0.000 0.479 163 N N -0.963 117.709 118.700 -0.047 0.000 2.740 163 N HA -0.158 4.582 4.740 0.000 0.000 0.248 163 N C -0.543 174.968 175.510 0.002 0.000 1.062 163 N CA 0.579 53.614 53.050 -0.026 0.000 0.704 163 N CB -2.037 36.452 38.487 0.003 0.000 0.968 163 N HN 0.546 nan 8.380 nan 0.000 0.547 164 I N 0.376 120.940 120.570 -0.010 0.000 2.618 164 I HA 0.002 4.173 4.170 0.000 0.000 0.284 164 I C 0.963 177.078 176.117 -0.005 0.000 1.146 164 I CA 0.246 61.544 61.300 -0.003 0.000 1.425 164 I CB 0.487 38.477 38.000 -0.017 0.000 1.383 164 I HN 0.026 nan 8.210 nan 0.000 0.562 165 K N 6.163 126.565 120.400 0.004 0.000 2.258 165 K HA 0.548 4.868 4.320 0.000 0.000 0.236 165 K C -0.658 175.940 176.600 -0.002 0.000 1.008 165 K CA -1.079 55.209 56.287 0.002 0.000 0.869 165 K CB 1.393 33.899 32.500 0.009 0.000 1.171 165 K HN 0.412 nan 8.250 nan 0.000 0.447 166 L N 1.110 122.330 121.223 -0.004 0.000 2.559 166 L HA 0.024 4.364 4.340 0.000 0.000 0.274 166 L C 1.363 178.230 176.870 -0.005 0.000 1.205 166 L CA 1.133 55.968 54.840 -0.009 0.000 0.907 166 L CB -0.275 41.779 42.059 -0.008 0.000 1.153 166 L HN 1.034 nan 8.230 nan 0.000 0.490 167 G N 1.660 110.454 108.800 -0.009 0.000 2.184 167 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 167 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 167 G C 0.184 175.087 174.900 0.005 0.000 0.975 167 G CA -0.090 45.007 45.100 -0.005 0.000 0.642 167 G HN 0.625 nan 8.290 nan 0.000 0.536 168 D N 0.925 121.331 120.400 0.009 0.000 2.423 168 D HA 0.428 5.068 4.640 0.000 0.000 0.238 168 D C 0.778 177.099 176.300 0.035 0.000 1.142 168 D CA 0.776 54.791 54.000 0.025 0.000 0.884 168 D CB 0.695 41.512 40.800 0.027 0.000 1.199 168 D HN 0.090 nan 8.370 nan 0.000 0.438 169 T N 1.352 115.944 114.554 0.064 0.000 2.771 169 T HA 0.435 4.785 4.350 0.000 0.000 0.291 169 T C -0.084 174.699 174.700 0.137 0.000 0.954 169 T CA -0.524 61.641 62.100 0.109 0.000 1.045 169 T CB 0.867 69.835 68.868 0.167 0.000 0.917 169 T HN -0.026 nan 8.240 nan 0.000 0.484 170 V N 2.453 122.462 119.914 0.159 0.000 2.735 170 V HA 0.503 4.623 4.120 0.000 0.000 0.310 170 V C -0.269 175.966 176.094 0.235 0.000 1.061 170 V CA -0.977 61.409 62.300 0.144 0.000 0.913 170 V CB 2.083 33.950 31.823 0.075 0.000 1.005 170 V HN 1.040 nan 8.190 nan 0.000 0.428 171 C N 5.048 124.451 119.300 0.172 0.000 2.322 171 C HA 0.779 5.239 4.460 0.000 0.000 0.324 171 C C -0.249 174.799 174.990 0.098 0.000 1.284 171 C CA -0.255 58.866 59.018 0.171 0.000 1.606 171 C CB 0.413 28.199 27.740 0.077 0.000 2.251 171 C HN 0.704 nan 8.230 nan 0.000 0.502 172 V N 8.242 128.218 119.914 0.102 0.000 2.350 172 V HA 0.397 4.517 4.120 0.000 0.000 0.276 172 V C 0.128 176.257 176.094 0.058 0.000 1.028 172 V CA -0.144 62.194 62.300 0.063 0.000 0.860 172 V CB 1.200 33.060 31.823 0.062 0.000 0.990 172 V HN 0.735 nan 8.190 nan 0.000 0.453 173 I N 4.718 125.303 120.570 0.025 0.000 2.307 173 I HA 0.687 4.858 4.170 0.000 0.000 0.289 173 I C 0.737 176.866 176.117 0.021 0.000 1.021 173 I CA -0.092 61.219 61.300 0.018 0.000 1.224 173 I CB 1.178 39.165 38.000 -0.021 0.000 1.376 173 I HN 0.857 nan 8.210 nan 0.000 0.470 174 G N 6.686 115.513 108.800 0.045 0.000 3.434 174 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 174 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 174 G C -0.619 174.317 174.900 0.061 0.000 1.099 174 G CA -0.707 44.425 45.100 0.052 0.000 0.931 174 G HN 0.898 nan 8.290 nan 0.000 0.520 175 I N 0.982 121.594 120.570 0.071 0.000 2.976 175 I HA 0.634 4.804 4.170 0.000 0.000 0.328 175 I C 0.885 177.046 176.117 0.073 0.000 1.396 175 I CA -0.300 61.043 61.300 0.072 0.000 0.869 175 I CB 0.473 38.519 38.000 0.077 0.000 2.156 175 I HN 0.672 nan 8.210 nan 0.000 0.595 176 G N 2.647 111.490 108.800 0.071 0.000 2.516 176 G HA2 0.336 4.297 3.960 0.000 0.000 0.276 176 G HA3 0.336 4.297 3.960 0.000 0.000 0.276 176 G C -1.335 173.604 174.900 0.066 0.000 1.390 176 G CA -0.818 44.325 45.100 0.071 0.000 1.050 176 G HN 0.267 nan 8.290 nan 0.000 0.519 177 P HA -0.092 nan 4.420 nan 0.000 0.216 177 P C 1.983 179.302 177.300 0.032 0.000 1.150 177 P CA 0.815 63.947 63.100 0.053 0.000 0.837 177 P CB 0.026 31.759 31.700 0.055 0.000 0.786 178 V N 0.599 120.537 119.914 0.040 0.000 2.358 178 V HA -0.136 3.984 4.120 0.000 0.000 0.246 178 V C 2.877 178.997 176.094 0.044 0.000 1.047 178 V CA 2.442 64.765 62.300 0.038 0.000 1.035 178 V CB -1.827 30.026 31.823 0.050 0.000 0.658 178 V HN 0.170 nan 8.190 nan 0.000 0.452 179 G N -0.257 108.573 108.800 0.050 0.000 2.418 179 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 179 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 179 G C 1.583 176.511 174.900 0.046 0.000 1.158 179 G CA 0.858 45.989 45.100 0.051 0.000 0.771 179 G HN 0.463 nan 8.290 nan 0.000 0.545 180 L N 0.009 121.257 121.223 0.043 0.000 2.079 180 L HA -0.108 4.233 4.340 0.000 0.000 0.210 180 L C 3.010 179.812 176.870 -0.115 0.000 1.081 180 L CA 0.847 55.703 54.840 0.026 0.000 0.752 180 L CB -0.316 41.794 42.059 0.085 0.000 0.896 180 L HN 0.171 nan 8.230 nan 0.000 0.433 181 M N -1.185 118.366 119.600 -0.081 0.000 2.319 181 M HA -0.093 4.388 4.480 0.000 0.000 0.265 181 M C 2.460 178.845 176.300 0.142 0.000 1.068 181 M CA 1.193 56.486 55.300 -0.012 0.000 1.118 181 M CB -0.886 31.711 32.600 -0.004 0.000 1.395 181 M HN 0.135 nan 8.290 nan 0.000 0.435 182 S N 0.472 116.222 115.700 0.083 0.000 2.382 182 S HA -0.078 4.392 4.470 0.000 0.000 0.228 182 S C 2.141 176.747 174.600 0.011 0.000 1.027 182 S CA 1.002 59.236 58.200 0.058 0.000 0.991 182 S CB -0.254 62.976 63.200 0.049 0.000 0.823 182 S HN 0.256 nan 8.310 nan 0.000 0.469 183 V N 2.021 121.950 119.914 0.025 0.000 2.295 183 V HA -0.223 3.898 4.120 0.000 0.000 0.246 183 V C 2.658 178.768 176.094 0.027 0.000 1.049 183 V CA 1.814 64.137 62.300 0.037 0.000 1.024 183 V CB -1.204 30.671 31.823 0.086 0.000 0.648 183 V HN 0.545 nan 8.190 nan 0.000 0.447 184 A N 0.382 123.210 122.820 0.012 0.000 1.902 184 A HA -0.082 4.238 4.320 0.000 0.000 0.217 184 A C 2.413 179.949 177.584 -0.080 0.000 1.181 184 A CA 1.958 54.044 52.037 0.081 0.000 0.623 184 A CB -1.231 17.781 19.000 0.020 0.000 0.818 184 A HN 0.534 nan 8.150 nan 0.000 0.443 185 G N -0.463 108.094 108.800 -0.405 0.000 2.421 185 G HA2 -0.003 3.957 3.960 0.000 0.000 0.216 185 G HA3 -0.003 3.957 3.960 0.000 0.000 0.216 185 G C 1.777 176.439 174.900 -0.397 0.000 1.171 185 G CA 1.501 46.016 45.100 -0.975 0.000 0.775 185 G HN 0.805 nan 8.290 nan 0.000 0.543 186 A N 0.907 123.617 122.820 -0.185 0.000 1.908 186 A HA -0.160 4.161 4.320 0.000 0.000 0.218 186 A C 2.176 179.712 177.584 -0.081 0.000 1.181 186 A CA 1.926 53.905 52.037 -0.096 0.000 0.627 186 A CB -0.705 18.271 19.000 -0.040 0.000 0.818 186 A HN 0.494 nan 8.150 nan 0.000 0.445 187 N N -1.430 117.229 118.700 -0.067 0.000 2.188 187 N HA -0.172 4.568 4.740 0.000 0.000 0.184 187 N C 1.362 176.779 175.510 -0.155 0.000 1.018 187 N CA 0.942 53.940 53.050 -0.087 0.000 0.858 187 N CB -0.231 38.222 38.487 -0.057 0.000 0.989 187 N HN 0.672 nan 8.380 nan 0.000 0.426 188 H N -0.014 118.955 119.070 -0.168 0.000 2.556 188 H HA 0.067 4.623 4.556 0.000 0.000 0.268 188 H C 1.189 176.430 175.328 -0.146 0.000 0.996 188 H CA 0.434 56.385 56.048 -0.161 0.000 1.157 188 H CB 0.560 30.176 29.762 -0.243 0.000 1.355 188 H HN 0.294 nan 8.280 nan 0.000 0.597 189 L N -0.926 120.261 121.223 -0.060 0.000 2.693 189 L HA 0.223 4.563 4.340 0.000 0.000 0.235 189 L C 1.247 178.093 176.870 -0.040 0.000 1.127 189 L CA 0.425 55.235 54.840 -0.050 0.000 0.914 189 L CB 0.825 42.844 42.059 -0.066 0.000 1.193 189 L HN 0.299 nan 8.230 nan 0.000 0.502 190 G N 0.306 109.075 108.800 -0.052 0.000 2.138 190 G HA2 -0.187 3.773 3.960 0.000 0.000 0.193 190 G HA3 -0.187 3.773 3.960 0.000 0.000 0.193 190 G C 0.368 175.245 174.900 -0.038 0.000 0.998 190 G CA -0.145 44.928 45.100 -0.045 0.000 0.668 190 G HN 0.401 nan 8.290 nan 0.000 0.516 191 A N -0.089 122.708 122.820 -0.039 0.000 2.483 191 A HA 0.704 5.024 4.320 0.000 0.000 0.238 191 A C 1.519 179.081 177.584 -0.036 0.000 1.070 191 A CA 1.441 53.462 52.037 -0.027 0.000 0.770 191 A CB 0.454 19.442 19.000 -0.021 0.000 1.008 191 A HN 1.514 nan 8.150 nan 0.000 0.497 192 G N 0.627 109.408 108.800 -0.030 0.000 2.548 192 G HA2 0.237 4.197 3.960 0.000 0.000 0.221 192 G HA3 0.237 4.197 3.960 0.000 0.000 0.221 192 G C 0.660 175.519 174.900 -0.068 0.000 1.796 192 G CA -0.111 44.963 45.100 -0.042 0.000 0.889 192 G HN 0.825 nan 8.290 nan 0.000 0.599 193 R N 0.320 120.774 120.500 -0.077 0.000 2.401 193 R HA 0.420 4.760 4.340 0.000 0.000 0.299 193 R C -0.862 175.330 176.300 -0.179 0.000 1.064 193 R CA 0.128 56.123 56.100 -0.176 0.000 1.000 193 R CB 0.028 30.215 30.300 -0.188 0.000 0.973 193 R HN 0.215 nan 8.270 nan 0.000 0.438 194 I N 5.607 126.027 120.570 -0.249 0.000 2.447 194 I HA 0.248 4.419 4.170 0.000 0.000 0.287 194 I C -0.936 175.051 176.117 -0.216 0.000 1.023 194 I CA -0.673 60.547 61.300 -0.133 0.000 1.083 194 I CB 1.489 39.461 38.000 -0.048 0.000 1.245 194 I HN 0.494 nan 8.210 nan 0.000 0.434 195 F N 4.873 124.834 119.950 0.018 0.000 2.405 195 F HA 0.616 5.143 4.527 0.000 0.000 0.355 195 F C 0.623 176.438 175.800 0.026 0.000 1.121 195 F CA -0.502 57.511 58.000 0.021 0.000 1.112 195 F CB 1.525 40.538 39.000 0.020 0.000 1.126 195 F HN 0.425 nan 8.300 nan 0.000 0.481 196 A N 3.726 126.654 122.820 0.180 0.000 2.287 196 A HA 0.698 5.018 4.320 0.000 0.000 0.317 196 A C -0.975 176.687 177.584 0.130 0.000 1.220 196 A CA -0.651 51.464 52.037 0.129 0.000 0.835 196 A CB 0.659 19.713 19.000 0.090 0.000 1.180 196 A HN 0.530 nan 8.150 nan 0.000 0.500 197 V N 2.783 122.767 119.914 0.116 0.000 2.348 197 V HA 0.733 4.853 4.120 0.000 0.000 0.270 197 V C 0.730 176.890 176.094 0.109 0.000 1.037 197 V CA 0.649 63.015 62.300 0.111 0.000 0.872 197 V CB 0.531 32.409 31.823 0.091 0.000 1.002 197 V HN 1.309 nan 8.190 nan 0.000 0.464 198 G N 2.880 111.753 108.800 0.122 0.000 2.523 198 G HA2 0.485 4.446 3.960 0.000 0.000 0.291 198 G HA3 0.485 4.446 3.960 0.000 0.000 0.291 198 G C -0.065 174.908 174.900 0.121 0.000 1.450 198 G CA 0.207 45.385 45.100 0.130 0.000 0.790 198 G HN 0.657 nan 8.290 nan 0.000 0.496 199 S N -1.089 114.688 115.700 0.127 0.000 2.604 199 S HA 0.257 4.727 4.470 0.000 0.000 0.235 199 S C 0.710 175.340 174.600 0.050 0.000 1.043 199 S CA -0.338 57.896 58.200 0.056 0.000 0.997 199 S CB 0.349 63.550 63.200 0.002 0.000 0.956 199 S HN 0.495 nan 8.310 nan 0.000 0.535 200 R N 2.775 123.322 120.500 0.079 0.000 2.343 200 R HA 0.200 4.540 4.340 0.000 0.000 0.326 200 R C 1.508 177.854 176.300 0.076 0.000 1.055 200 R CA -0.169 55.978 56.100 0.080 0.000 0.961 200 R CB 0.502 30.860 30.300 0.096 0.000 0.978 200 R HN 0.304 nan 8.270 nan 0.000 0.443 201 K N 2.369 122.811 120.400 0.070 0.000 2.059 201 K HA -0.317 4.003 4.320 0.000 0.000 0.212 201 K C 1.513 178.175 176.600 0.104 0.000 1.050 201 K CA 2.079 58.407 56.287 0.070 0.000 0.927 201 K CB -0.075 32.461 32.500 0.059 0.000 0.714 201 K HN 0.597 nan 8.250 nan 0.000 0.447 202 H N 0.285 119.370 119.070 0.026 0.000 2.353 202 H HA -0.065 4.491 4.556 0.000 0.000 0.300 202 H C 2.140 177.491 175.328 0.039 0.000 1.090 202 H CA 2.072 58.135 56.048 0.025 0.000 1.327 202 H CB -0.571 29.205 29.762 0.024 0.000 1.383 202 H HN 0.323 nan 8.280 nan 0.000 0.508 203 C N -0.537 118.753 119.300 -0.016 0.000 2.413 203 C HA -0.172 4.288 4.460 0.000 0.000 0.276 203 C C 3.190 178.168 174.990 -0.021 0.000 1.248 203 C CA 0.974 59.966 59.018 -0.042 0.000 1.742 203 C CB -1.193 26.572 27.740 0.042 0.000 2.017 203 C HN 0.751 nan 8.230 nan 0.000 0.481 204 C N 0.463 119.769 119.300 0.011 0.000 2.429 204 C HA -0.116 4.344 4.460 0.000 0.000 0.277 204 C C 2.352 177.340 174.990 -0.003 0.000 1.262 204 C CA 1.133 60.162 59.018 0.019 0.000 1.733 204 C CB -1.297 26.461 27.740 0.030 0.000 2.010 204 C HN 0.595 nan 8.230 nan 0.000 0.483 205 D N 0.882 121.269 120.400 -0.021 0.000 2.117 205 D HA -0.070 4.570 4.640 0.000 0.000 0.197 205 D C 1.956 178.209 176.300 -0.079 0.000 0.987 205 D CA 1.141 55.121 54.000 -0.035 0.000 0.829 205 D CB -0.397 40.398 40.800 -0.009 0.000 0.961 205 D HN 0.466 nan 8.370 nan 0.000 0.460 206 I N 1.198 121.685 120.570 -0.139 0.000 2.286 206 I HA -0.246 3.924 4.170 0.000 0.000 0.248 206 I C 2.489 178.581 176.117 -0.042 0.000 1.115 206 I CA 0.837 62.041 61.300 -0.161 0.000 1.392 206 I CB -0.242 37.642 38.000 -0.195 0.000 1.065 206 I HN -0.083 nan 8.210 nan 0.000 0.418 207 A N 1.231 124.078 122.820 0.045 0.000 1.908 207 A HA -0.189 4.131 4.320 0.000 0.000 0.218 207 A C 2.295 179.922 177.584 0.071 0.000 1.181 207 A CA 1.473 53.581 52.037 0.119 0.000 0.627 207 A CB -0.876 18.176 19.000 0.088 0.000 0.818 207 A HN 0.400 nan 8.150 nan 0.000 0.445 208 L N -0.727 120.501 121.223 0.008 0.000 2.079 208 L HA -0.223 4.117 4.340 0.000 0.000 0.210 208 L C 2.472 179.320 176.870 -0.037 0.000 1.081 208 L CA 1.697 56.528 54.840 -0.015 0.000 0.752 208 L CB -0.660 41.383 42.059 -0.027 0.000 0.896 208 L HN 0.483 nan 8.230 nan 0.000 0.433 209 E N -0.941 119.200 120.200 -0.099 0.000 2.268 209 E HA -0.176 4.174 4.350 0.000 0.000 0.195 209 E C 1.354 177.844 176.600 -0.183 0.000 0.995 209 E CA 0.854 57.144 56.400 -0.184 0.000 0.836 209 E CB 0.079 29.599 29.700 -0.300 0.000 0.763 209 E HN 0.484 nan 8.360 nan 0.000 0.491 210 Y N -0.663 119.648 120.300 0.019 0.000 2.457 210 Y HA 0.229 4.779 4.550 0.000 0.000 0.263 210 Y C 1.527 177.441 175.900 0.024 0.000 1.164 210 Y CA 0.427 58.554 58.100 0.046 0.000 1.274 210 Y CB 1.225 39.726 38.460 0.069 0.000 1.097 210 Y HN 0.098 nan 8.280 nan 0.000 0.523 211 G N -0.873 107.997 108.800 0.117 0.000 2.205 211 G HA2 -0.092 3.868 3.960 0.000 0.000 0.180 211 G HA3 -0.092 3.868 3.960 0.000 0.000 0.180 211 G C 0.391 175.296 174.900 0.009 0.000 1.004 211 G CA -0.365 44.760 45.100 0.042 0.000 0.670 211 G HN 0.504 nan 8.290 nan 0.000 0.496 212 A N 0.600 123.436 122.820 0.026 0.000 2.498 212 A HA 0.597 4.917 4.320 0.000 0.000 0.239 212 A C 1.579 179.127 177.584 -0.060 0.000 1.068 212 A CA 1.773 53.801 52.037 -0.014 0.000 0.766 212 A CB 0.302 19.312 19.000 0.017 0.000 1.003 212 A HN 1.429 nan 8.150 nan 0.000 0.497 213 T N -1.310 113.167 114.554 -0.129 0.000 2.990 213 T HA 0.286 4.636 4.350 0.000 0.000 0.249 213 T C -0.153 174.444 174.700 -0.170 0.000 1.039 213 T CA 0.777 62.784 62.100 -0.155 0.000 1.036 213 T CB -0.126 68.618 68.868 -0.207 0.000 0.994 213 T HN 0.600 nan 8.240 nan 0.000 0.489 214 D N 0.577 120.852 120.400 -0.208 0.000 2.819 214 D HA 0.546 5.186 4.640 0.000 0.000 0.232 214 D C -1.212 175.091 176.300 0.005 0.000 1.160 214 D CA -0.613 53.313 54.000 -0.124 0.000 0.858 214 D CB 1.754 42.411 40.800 -0.240 0.000 1.610 214 D HN 0.050 nan 8.370 nan 0.000 0.481 215 I N 2.206 122.807 120.570 0.053 0.000 2.354 215 I HA 0.347 4.517 4.170 0.000 0.000 0.292 215 I C -0.531 175.655 176.117 0.114 0.000 0.989 215 I CA -0.663 60.686 61.300 0.081 0.000 1.188 215 I CB 1.271 39.300 38.000 0.048 0.000 1.342 215 I HN 0.366 nan 8.210 nan 0.000 0.457 216 I N 5.797 126.450 120.570 0.138 0.000 2.330 216 I HA 0.237 4.407 4.170 0.000 0.000 0.286 216 I C 0.111 176.285 176.117 0.095 0.000 1.025 216 I CA -0.476 60.899 61.300 0.125 0.000 1.197 216 I CB 0.772 38.855 38.000 0.137 0.000 1.358 216 I HN 0.485 nan 8.210 nan 0.000 0.467 217 N N 5.647 124.380 118.700 0.054 0.000 2.419 217 N HA 0.088 4.828 4.740 0.000 0.000 0.277 217 N C 0.685 176.189 175.510 -0.011 0.000 1.006 217 N CA -0.414 52.637 53.050 0.002 0.000 0.923 217 N CB 0.947 39.396 38.487 -0.063 0.000 1.140 217 N HN 0.435 nan 8.380 nan 0.000 0.488 218 Y N 3.158 123.474 120.300 0.027 0.000 2.403 218 Y HA 0.074 4.624 4.550 0.000 0.000 0.291 218 Y C 1.120 177.030 175.900 0.016 0.000 1.143 218 Y CA 1.122 59.234 58.100 0.019 0.000 1.257 218 Y CB -0.192 38.279 38.460 0.018 0.000 0.984 218 Y HN 0.443 nan 8.280 nan 0.000 0.550 219 K N 0.710 120.779 120.400 -0.552 0.000 2.442 219 K HA -0.093 4.227 4.320 0.000 0.000 0.198 219 K C 0.516 177.048 176.600 -0.112 0.000 1.042 219 K CA 1.331 57.411 56.287 -0.344 0.000 0.958 219 K CB -0.388 31.864 32.500 -0.413 0.000 0.766 219 K HN 0.584 nan 8.250 nan 0.000 0.474 220 N N 0.085 118.744 118.700 -0.068 0.000 2.270 220 N HA 0.076 4.816 4.740 0.000 0.000 0.198 220 N C -0.074 175.445 175.510 0.014 0.000 1.117 220 N CA -0.077 52.961 53.050 -0.019 0.000 0.845 220 N CB 1.166 39.644 38.487 -0.014 0.000 0.980 220 N HN 0.188 nan 8.380 nan 0.000 0.486 221 G N 0.615 109.440 108.800 0.041 0.000 2.357 221 G HA2 -0.146 3.814 3.960 0.000 0.000 0.643 221 G HA3 -0.146 3.814 3.960 0.000 0.000 0.643 221 G C -1.673 173.270 174.900 0.072 0.000 1.358 221 G CA -1.129 44.003 45.100 0.053 0.000 0.986 221 G HN 0.079 nan 8.290 nan 0.000 0.620 222 D N -0.041 120.393 120.400 0.056 0.000 2.662 222 D HA 0.056 4.696 4.640 0.000 0.000 0.233 222 D C 2.066 178.388 176.300 0.037 0.000 1.129 222 D CA 0.621 54.648 54.000 0.045 0.000 0.851 222 D CB 0.367 41.181 40.800 0.023 0.000 1.152 222 D HN 0.963 nan 8.370 nan 0.000 0.507 223 I N 1.884 122.481 120.570 0.044 0.000 2.493 223 I HA -0.185 3.985 4.170 0.000 0.000 0.254 223 I C 1.758 177.864 176.117 -0.017 0.000 1.160 223 I CA 0.361 61.678 61.300 0.028 0.000 1.445 223 I CB -0.165 37.864 38.000 0.049 0.000 1.086 223 I HN 0.212 nan 8.210 nan 0.000 0.433 224 V N 1.543 121.447 119.914 -0.016 0.000 2.295 224 V HA -0.252 3.868 4.120 0.000 0.000 0.246 224 V C 2.629 178.698 176.094 -0.043 0.000 1.049 224 V CA 2.325 64.605 62.300 -0.033 0.000 1.024 224 V CB -0.879 30.936 31.823 -0.014 0.000 0.648 224 V HN 0.472 nan 8.190 nan 0.000 0.447 225 E N -0.341 119.845 120.200 -0.022 0.000 2.058 225 E HA -0.268 4.082 4.350 0.000 0.000 0.194 225 E C 2.406 178.986 176.600 -0.033 0.000 0.997 225 E CA 1.469 57.856 56.400 -0.021 0.000 0.801 225 E CB -0.166 29.532 29.700 -0.004 0.000 0.746 225 E HN 0.649 nan 8.360 nan 0.000 0.450 226 Q N -0.014 119.769 119.800 -0.030 0.000 2.096 226 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 226 Q C 2.209 178.149 176.000 -0.100 0.000 0.982 226 Q CA 1.057 56.840 55.803 -0.033 0.000 0.850 226 Q CB -0.048 28.686 28.738 -0.006 0.000 0.901 226 Q HN 0.333 nan 8.270 nan 0.000 0.422 227 I N 0.520 120.982 120.570 -0.180 0.000 2.353 227 I HA -0.198 3.972 4.170 0.000 0.000 0.248 227 I C 2.242 178.203 176.117 -0.260 0.000 1.119 227 I CA 1.133 62.207 61.300 -0.376 0.000 1.417 227 I CB -0.924 36.837 38.000 -0.398 0.000 1.078 227 I HN 0.247 nan 8.210 nan 0.000 0.421 228 L N 0.439 121.579 121.223 -0.139 0.000 2.056 228 L HA -0.195 4.145 4.340 0.000 0.000 0.207 228 L C 2.523 179.362 176.870 -0.051 0.000 1.078 228 L CA 1.190 55.981 54.840 -0.082 0.000 0.749 228 L CB -0.564 41.466 42.059 -0.049 0.000 0.901 228 L HN 0.167 nan 8.230 nan 0.000 0.433 229 K N 0.669 121.045 120.400 -0.040 0.000 1.988 229 K HA -0.235 4.086 4.320 0.000 0.000 0.221 229 K C 2.102 178.706 176.600 0.006 0.000 1.053 229 K CA 1.884 58.165 56.287 -0.010 0.000 0.959 229 K CB -0.571 31.929 32.500 0.000 0.000 0.728 229 K HN 0.268 nan 8.250 nan 0.000 0.447 230 A N 0.893 123.719 122.820 0.010 0.000 2.186 230 A HA -0.129 4.191 4.320 0.000 0.000 0.219 230 A C 1.776 179.430 177.584 0.117 0.000 1.159 230 A CA 1.946 54.042 52.037 0.098 0.000 0.680 230 A CB -0.809 18.319 19.000 0.213 0.000 0.787 230 A HN 0.566 nan 8.150 nan 0.000 0.467 231 T N -4.313 110.257 114.554 0.027 0.000 3.174 231 T HA 0.278 4.628 4.350 0.000 0.000 0.269 231 T C -0.122 174.595 174.700 0.028 0.000 1.017 231 T CA 0.308 62.435 62.100 0.044 0.000 0.899 231 T CB -0.039 68.827 68.868 -0.003 0.000 1.077 231 T HN 0.352 nan 8.240 nan 0.000 0.552 232 D N 1.570 121.985 120.400 0.025 0.000 2.708 232 D HA -0.178 4.462 4.640 0.000 0.000 0.236 232 D C 1.377 177.682 176.300 0.008 0.000 1.146 232 D CA 1.513 55.524 54.000 0.018 0.000 0.662 232 D CB -1.692 39.122 40.800 0.023 0.000 1.059 232 D HN 0.931 nan 8.370 nan 0.000 0.428 233 G N 0.187 108.986 108.800 -0.002 0.000 2.189 233 G HA2 -0.445 3.515 3.960 0.000 0.000 0.267 233 G HA3 -0.445 3.515 3.960 0.000 0.000 0.267 233 G C 1.075 175.972 174.900 -0.006 0.000 0.975 233 G CA 1.319 46.415 45.100 -0.006 0.000 0.644 233 G HN 0.657 nan 8.290 nan 0.000 0.537 234 K N 0.325 120.724 120.400 -0.001 0.000 2.314 234 K HA 0.481 4.801 4.320 0.000 0.000 0.198 234 K C 1.354 177.952 176.600 -0.003 0.000 1.045 234 K CA 0.941 57.229 56.287 0.002 0.000 0.988 234 K CB 0.221 32.727 32.500 0.010 0.000 0.783 234 K HN 1.886 nan 8.250 nan 0.000 0.484 235 G N 0.879 109.670 108.800 -0.016 0.000 2.710 235 G HA2 -0.167 3.794 3.960 0.000 0.000 0.668 235 G HA3 -0.167 3.794 3.960 0.000 0.000 0.668 235 G C -0.350 174.543 174.900 -0.013 0.000 1.320 235 G CA -0.476 44.607 45.100 -0.030 0.000 0.860 235 G HN 0.557 nan 8.290 nan 0.000 0.538 236 V N -2.271 117.634 119.914 -0.015 0.000 2.973 236 V HA 0.690 4.810 4.120 0.000 0.000 0.314 236 V C 1.127 177.249 176.094 0.047 0.000 1.066 236 V CA 0.481 62.802 62.300 0.035 0.000 1.021 236 V CB 1.722 33.569 31.823 0.039 0.000 1.076 236 V HN 0.720 nan 8.190 nan 0.000 0.462 237 D N 0.522 120.962 120.400 0.065 0.000 2.149 237 D HA 0.048 4.688 4.640 0.000 0.000 0.201 237 D C 0.370 176.708 176.300 0.063 0.000 0.972 237 D CA 1.384 55.418 54.000 0.057 0.000 0.835 237 D CB 0.235 41.067 40.800 0.054 0.000 0.966 237 D HN 0.517 nan 8.370 nan 0.000 0.476 238 K N 0.088 120.529 120.400 0.068 0.000 2.532 238 K HA 0.531 4.851 4.320 0.000 0.000 0.265 238 K C -0.978 175.661 176.600 0.065 0.000 0.948 238 K CA -0.761 55.569 56.287 0.072 0.000 0.842 238 K CB 3.157 35.697 32.500 0.065 0.000 1.392 238 K HN -0.252 nan 8.250 nan 0.000 0.436 239 V N 1.228 121.179 119.914 0.061 0.000 2.638 239 V HA 0.416 4.536 4.120 0.000 0.000 0.306 239 V C -0.660 175.449 176.094 0.025 0.000 1.052 239 V CA -0.987 61.335 62.300 0.038 0.000 0.885 239 V CB 2.282 34.114 31.823 0.016 0.000 0.999 239 V HN 0.465 nan 8.190 nan 0.000 0.424 240 V N 5.707 125.629 119.914 0.014 0.000 2.435 240 V HA 0.521 4.641 4.120 0.000 0.000 0.290 240 V C -0.196 175.878 176.094 -0.035 0.000 1.030 240 V CA -0.448 61.851 62.300 -0.001 0.000 0.881 240 V CB 1.752 33.582 31.823 0.013 0.000 0.983 240 V HN 0.676 nan 8.190 nan 0.000 0.445 241 I N 3.909 124.431 120.570 -0.079 0.000 2.312 241 I HA 0.566 4.736 4.170 0.000 0.000 0.290 241 I C 0.675 176.762 176.117 -0.049 0.000 1.008 241 I CA -0.109 61.114 61.300 -0.128 0.000 1.226 241 I CB 1.632 39.423 38.000 -0.348 0.000 1.371 241 I HN 0.717 nan 8.210 nan 0.000 0.468 242 A N 4.876 127.690 122.820 -0.011 0.000 2.605 242 A HA 0.771 5.091 4.320 0.000 0.000 0.292 242 A C 0.383 177.996 177.584 0.048 0.000 1.055 242 A CA 0.056 52.112 52.037 0.033 0.000 0.969 242 A CB 0.259 19.285 19.000 0.043 0.000 1.236 242 A HN 0.837 nan 8.150 nan 0.000 0.534 243 G N -2.574 106.246 108.800 0.033 0.000 2.340 243 G HA2 0.644 4.604 3.960 0.000 0.000 0.299 243 G HA3 0.644 4.604 3.960 0.000 0.000 0.299 243 G C 0.184 175.102 174.900 0.030 0.000 1.291 243 G CA 0.490 45.622 45.100 0.053 0.000 0.841 243 G HN 1.964 nan 8.290 nan 0.000 0.500 244 G N -0.297 108.526 108.800 0.040 0.000 2.482 244 G HA2 0.468 4.428 3.960 0.000 0.000 0.214 244 G HA3 0.468 4.428 3.960 0.000 0.000 0.214 244 G C -0.409 174.517 174.900 0.044 0.000 1.271 244 G CA 1.043 46.161 45.100 0.030 0.000 0.944 244 G HN 2.199 nan 8.290 nan 0.000 0.568 245 D N -2.519 117.919 120.400 0.064 0.000 2.958 245 D HA 0.567 5.207 4.640 0.000 0.000 0.306 245 D C 1.713 178.075 176.300 0.103 0.000 1.226 245 D CA 1.179 55.217 54.000 0.065 0.000 1.032 245 D CB 0.422 41.260 40.800 0.062 0.000 1.400 245 D HN 1.550 nan 8.370 nan 0.000 0.587 246 V N -1.989 117.915 119.914 -0.016 0.000 2.759 246 V HA -0.077 4.043 4.120 0.000 0.000 0.256 246 V C 1.434 177.480 176.094 -0.080 0.000 1.080 246 V CA 1.612 63.860 62.300 -0.087 0.000 1.101 246 V CB -1.487 30.158 31.823 -0.297 0.000 0.698 246 V HN 0.530 nan 8.190 nan 0.000 0.477 247 H N 0.445 119.579 119.070 0.108 0.000 2.551 247 H HA 0.095 4.652 4.556 0.000 0.000 0.266 247 H C 2.206 177.594 175.328 0.100 0.000 0.977 247 H CA 1.120 57.218 56.048 0.082 0.000 1.163 247 H CB -0.101 29.678 29.762 0.028 0.000 1.381 247 H HN 0.421 nan 8.280 nan 0.000 0.581 248 T N 0.205 114.877 114.554 0.196 0.000 2.915 248 T HA -0.117 4.234 4.350 0.000 0.000 0.269 248 T C 1.293 175.995 174.700 0.004 0.000 1.071 248 T CA 0.881 63.016 62.100 0.059 0.000 1.132 248 T CB -0.243 68.602 68.868 -0.038 0.000 0.878 248 T HN 0.242 nan 8.240 nan 0.000 0.479 249 F N 1.913 121.860 119.950 -0.005 0.000 2.134 249 F HA 0.029 4.556 4.527 0.000 0.000 0.299 249 F C 2.662 178.454 175.800 -0.013 0.000 1.097 249 F CA 0.727 58.715 58.000 -0.019 0.000 1.264 249 F CB -0.919 38.044 39.000 -0.062 0.000 1.001 249 F HN 0.129 nan 8.300 nan 0.000 0.479 250 A N -0.329 122.601 122.820 0.184 0.000 1.940 250 A HA -0.246 4.074 4.320 0.000 0.000 0.219 250 A C 2.149 179.778 177.584 0.075 0.000 1.176 250 A CA 1.739 53.840 52.037 0.107 0.000 0.631 250 A CB -0.793 18.268 19.000 0.102 0.000 0.814 250 A HN 0.474 nan 8.150 nan 0.000 0.446 251 Q N -0.699 119.137 119.800 0.061 0.000 2.084 251 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 251 Q C 2.477 178.484 176.000 0.011 0.000 0.978 251 Q CA 1.356 57.175 55.803 0.026 0.000 0.844 251 Q CB -0.402 28.344 28.738 0.013 0.000 0.898 251 Q HN 0.688 nan 8.270 nan 0.000 0.426 252 A N 0.486 123.305 122.820 -0.002 0.000 1.877 252 A HA -0.157 4.164 4.320 0.000 0.000 0.216 252 A C 2.357 179.966 177.584 0.041 0.000 1.186 252 A CA 1.478 53.510 52.037 -0.007 0.000 0.620 252 A CB -0.811 18.154 19.000 -0.059 0.000 0.822 252 A HN 0.217 nan 8.150 nan 0.000 0.443 253 V N 0.151 120.113 119.914 0.081 0.000 2.343 253 V HA -0.276 3.844 4.120 0.000 0.000 0.247 253 V C 2.384 178.535 176.094 0.094 0.000 1.051 253 V CA 2.396 64.774 62.300 0.130 0.000 1.036 253 V CB -0.656 31.269 31.823 0.170 0.000 0.654 253 V HN 0.559 nan 8.190 nan 0.000 0.451 254 K N 0.161 120.598 120.400 0.063 0.000 2.288 254 K HA -0.042 4.278 4.320 0.000 0.000 0.201 254 K C 1.960 178.569 176.600 0.015 0.000 1.048 254 K CA 1.517 57.828 56.287 0.041 0.000 0.956 254 K CB -0.129 32.390 32.500 0.031 0.000 0.746 254 K HN 0.643 nan 8.250 nan 0.000 0.461 255 M N -0.808 118.794 119.600 0.002 0.000 2.441 255 M HA 0.247 4.727 4.480 0.000 0.000 0.244 255 M C 0.577 176.865 176.300 -0.021 0.000 1.122 255 M CA 0.428 55.711 55.300 -0.029 0.000 1.041 255 M CB 0.381 32.945 32.600 -0.061 0.000 1.438 255 M HN -0.101 nan 8.290 nan 0.000 0.484 256 I N 2.009 122.585 120.570 0.010 0.000 2.566 256 I HA 0.327 4.497 4.170 0.000 0.000 0.303 256 I C -0.170 175.959 176.117 0.019 0.000 0.983 256 I CA -0.780 60.533 61.300 0.021 0.000 1.235 256 I CB 1.409 39.436 38.000 0.045 0.000 1.386 256 I HN 0.188 nan 8.210 nan 0.000 0.494 257 K N 6.716 127.126 120.400 0.017 0.000 2.276 257 K HA 0.224 4.545 4.320 0.000 0.000 0.259 257 K C -2.304 174.296 176.600 0.001 0.000 1.001 257 K CA -1.112 55.180 56.287 0.009 0.000 0.927 257 K CB -0.015 32.493 32.500 0.013 0.000 0.969 257 K HN 0.381 nan 8.250 nan 0.000 0.490 258 P HA -0.004 nan 4.420 nan 0.000 0.272 258 P C -0.184 177.098 177.300 -0.030 0.000 1.223 258 P CA 0.092 63.169 63.100 -0.038 0.000 0.784 258 P CB 0.461 32.138 31.700 -0.038 0.000 0.923 259 G N 0.501 109.275 108.800 -0.044 0.000 2.473 259 G HA2 0.044 4.004 3.960 0.000 0.000 0.289 259 G HA3 0.044 4.004 3.960 0.000 0.000 0.289 259 G C -0.081 174.835 174.900 0.026 0.000 1.084 259 G CA 0.188 45.273 45.100 -0.026 0.000 1.215 259 G HN 0.922 nan 8.290 nan 0.000 0.527 260 S N -0.852 114.871 115.700 0.038 0.000 2.661 260 S HA 0.796 5.267 4.470 0.000 0.000 0.268 260 S C -1.327 173.400 174.600 0.211 0.000 1.162 260 S CA -0.508 57.758 58.200 0.110 0.000 0.817 260 S CB 2.258 65.497 63.200 0.066 0.000 1.141 260 S HN 0.309 nan 8.310 nan 0.000 0.477 261 D N -0.100 120.434 120.400 0.223 0.000 2.879 261 D HA 0.617 5.257 4.640 0.000 0.000 0.236 261 D C -1.240 175.199 176.300 0.232 0.000 1.171 261 D CA -0.287 53.902 54.000 0.315 0.000 0.868 261 D CB 1.725 42.738 40.800 0.355 0.000 1.598 261 D HN 0.585 nan 8.370 nan 0.000 0.497 262 I N 1.619 122.341 120.570 0.253 0.000 2.355 262 I HA 0.477 4.647 4.170 0.000 0.000 0.288 262 I C 0.421 176.675 176.117 0.229 0.000 0.999 262 I CA -0.579 60.824 61.300 0.172 0.000 1.163 262 I CB 1.835 39.910 38.000 0.126 0.000 1.316 262 I HN 0.430 nan 8.210 nan 0.000 0.454 263 G N 4.329 113.212 108.800 0.138 0.000 2.547 263 G HA2 0.258 4.218 3.960 0.000 0.000 0.327 263 G HA3 0.258 4.218 3.960 0.000 0.000 0.327 263 G C -0.654 174.277 174.900 0.053 0.000 1.118 263 G CA -0.432 44.736 45.100 0.113 0.000 1.022 263 G HN 0.607 nan 8.290 nan 0.000 0.464 264 N N 1.218 119.976 118.700 0.097 0.000 2.455 264 N HA 0.360 5.100 4.740 0.000 0.000 0.280 264 N C 0.888 176.468 175.510 0.118 0.000 1.055 264 N CA -0.494 52.596 53.050 0.068 0.000 0.961 264 N CB 1.816 40.401 38.487 0.164 0.000 1.121 264 N HN 0.291 nan 8.380 nan 0.000 0.476 265 V N -0.049 119.923 119.914 0.095 0.000 3.432 265 V HA 0.387 4.507 4.120 0.000 0.000 0.298 265 V C 0.409 176.583 176.094 0.132 0.000 1.464 265 V CA -0.602 61.770 62.300 0.120 0.000 1.046 265 V CB -0.853 31.035 31.823 0.107 0.000 0.887 265 V HN 0.581 nan 8.190 nan 0.000 0.441 266 N N 2.004 120.788 118.700 0.141 0.000 2.497 266 N HA 0.071 4.811 4.740 0.000 0.000 0.268 266 N C -0.582 175.087 175.510 0.265 0.000 1.171 266 N CA -0.186 52.971 53.050 0.178 0.000 0.948 266 N CB 0.186 38.753 38.487 0.135 0.000 1.069 266 N HN 0.658 nan 8.380 nan 0.000 0.460 267 Y N 5.076 125.456 120.300 0.134 0.000 2.531 267 Y HA 0.226 4.776 4.550 0.000 0.000 0.347 267 Y C -0.491 175.453 175.900 0.073 0.000 1.024 267 Y CA -1.075 57.115 58.100 0.151 0.000 1.306 267 Y CB 0.354 38.948 38.460 0.223 0.000 1.149 267 Y HN 0.373 nan 8.280 nan 0.000 0.527 268 L N 7.169 128.580 121.223 0.313 0.000 2.278 268 L HA 0.244 4.584 4.340 0.000 0.000 0.287 268 L C 1.183 178.028 176.870 -0.043 0.000 1.072 268 L CA -0.031 54.845 54.840 0.060 0.000 0.819 268 L CB 1.172 43.286 42.059 0.091 0.000 1.176 268 L HN 0.939 nan 8.230 nan 0.000 0.435 269 G N 2.891 111.492 108.800 -0.332 0.000 2.744 269 G HA2 0.065 4.026 3.960 0.000 0.000 0.211 269 G HA3 0.065 4.026 3.960 0.000 0.000 0.211 269 G C 0.295 175.114 174.900 -0.135 0.000 1.146 269 G CA 0.127 45.010 45.100 -0.362 0.000 0.787 269 G HN 0.712 nan 8.290 nan 0.000 0.534 270 E N -2.090 118.049 120.200 -0.102 0.000 2.423 270 E HA 0.531 4.881 4.350 0.000 0.000 0.280 270 E C -0.462 176.105 176.600 -0.055 0.000 1.030 270 E CA -0.776 55.593 56.400 -0.052 0.000 0.812 270 E CB 1.478 31.155 29.700 -0.038 0.000 1.313 270 E HN 0.838 nan 8.360 nan 0.000 0.456 271 G N 1.469 110.242 108.800 -0.044 0.000 3.069 271 G HA2 -0.099 3.861 3.960 0.000 0.000 0.686 271 G HA3 -0.099 3.861 3.960 0.000 0.000 0.686 271 G C -0.455 174.405 174.900 -0.067 0.000 1.161 271 G CA -0.165 44.898 45.100 -0.062 0.000 0.804 271 G HN 0.514 nan 8.290 nan 0.000 0.608 272 D N 0.619 120.982 120.400 -0.060 0.000 2.123 272 D HA -0.007 4.633 4.640 0.000 0.000 0.200 272 D C 1.124 177.370 176.300 -0.089 0.000 0.976 272 D CA 1.404 55.367 54.000 -0.061 0.000 0.831 272 D CB 0.156 40.927 40.800 -0.048 0.000 0.974 272 D HN 0.451 nan 8.370 nan 0.000 0.469 273 N N -0.164 118.467 118.700 -0.114 0.000 2.262 273 N HA 0.353 5.093 4.740 0.000 0.000 0.295 273 N C -0.728 174.653 175.510 -0.215 0.000 1.161 273 N CA -0.525 52.434 53.050 -0.151 0.000 0.767 273 N CB 2.498 40.910 38.487 -0.124 0.000 1.499 273 N HN -0.117 nan 8.380 nan 0.000 0.476 274 I N 2.250 122.655 120.570 -0.274 0.000 2.297 274 I HA 0.242 4.412 4.170 0.000 0.000 0.291 274 I C -2.005 173.942 176.117 -0.283 0.000 1.033 274 I CA -1.607 59.477 61.300 -0.361 0.000 1.253 274 I CB 0.800 38.434 38.000 -0.611 0.000 1.396 274 I HN 0.151 nan 8.210 nan 0.000 0.476 275 P HA 0.288 nan 4.420 nan 0.000 0.282 275 P C -0.732 176.494 177.300 -0.124 0.000 1.274 275 P CA -0.248 62.776 63.100 -0.127 0.000 0.770 275 P CB 0.644 32.324 31.700 -0.034 0.000 0.867 276 I N 5.859 126.315 120.570 -0.190 0.000 2.312 276 I HA 0.237 4.407 4.170 0.000 0.000 0.290 276 I C -1.914 174.123 176.117 -0.134 0.000 1.008 276 I CA -3.044 58.117 61.300 -0.232 0.000 1.226 276 I CB 0.796 38.480 38.000 -0.526 0.000 1.371 276 I HN 0.204 nan 8.210 nan 0.000 0.468 277 P HA 0.213 nan 4.420 nan 0.000 0.271 277 P C 0.719 178.067 177.300 0.080 0.000 1.233 277 P CA -0.276 62.839 63.100 0.026 0.000 0.764 277 P CB 1.143 32.873 31.700 0.051 0.000 0.825 278 R N 2.766 123.308 120.500 0.070 0.000 2.073 278 R HA -0.143 4.197 4.340 0.000 0.000 0.234 278 R C 2.117 178.502 176.300 0.141 0.000 1.134 278 R CA 2.097 58.268 56.100 0.119 0.000 0.952 278 R CB -0.604 29.740 30.300 0.074 0.000 0.850 278 R HN 0.478 nan 8.270 nan 0.000 0.433 279 S N 0.274 116.028 115.700 0.091 0.000 2.353 279 S HA -0.160 4.310 4.470 0.000 0.000 0.222 279 S C 1.547 176.198 174.600 0.085 0.000 1.035 279 S CA 1.777 60.019 58.200 0.071 0.000 1.025 279 S CB -0.137 63.091 63.200 0.047 0.000 0.902 279 S HN 0.466 nan 8.310 nan 0.000 0.440 280 E N -0.591 119.670 120.200 0.102 0.000 2.347 280 E HA 0.015 4.366 4.350 0.000 0.000 0.196 280 E C 0.819 177.522 176.600 0.172 0.000 1.008 280 E CA 0.339 56.801 56.400 0.105 0.000 0.852 280 E CB -0.183 29.571 29.700 0.091 0.000 0.783 280 E HN 0.727 nan 8.360 nan 0.000 0.505 281 W N 0.865 122.157 121.300 -0.012 0.000 3.438 281 W HA 0.241 4.902 4.660 0.000 0.000 0.322 281 W C 0.854 177.352 176.519 -0.035 0.000 1.261 281 W CA 0.745 58.075 57.345 -0.024 0.000 1.788 281 W CB -0.148 29.297 29.460 -0.025 0.000 1.065 281 W HN 0.116 nan 8.180 nan 0.000 0.715 282 G N 1.054 109.853 108.800 -0.001 0.000 2.221 282 G HA2 -0.224 3.737 3.960 0.000 0.000 0.265 282 G HA3 -0.224 3.737 3.960 0.000 0.000 0.265 282 G C 0.576 175.436 174.900 -0.066 0.000 1.041 282 G CA 0.500 45.549 45.100 -0.085 0.000 0.807 282 G HN 1.403 nan 8.290 nan 0.000 0.502 283 V N -5.109 114.823 119.914 0.030 0.000 4.766 283 V HA 0.027 4.148 4.120 0.000 0.000 0.260 283 V C 2.044 178.160 176.094 0.037 0.000 0.542 283 V CA 2.112 64.443 62.300 0.051 0.000 0.766 283 V CB -1.729 30.108 31.823 0.023 0.000 0.697 283 V HN 2.607 nan 8.190 nan 0.000 1.171 284 G N -0.808 108.021 108.800 0.049 0.000 2.176 284 G HA2 -0.252 3.708 3.960 0.000 0.000 0.232 284 G HA3 -0.252 3.708 3.960 0.000 0.000 0.232 284 G C 0.172 174.814 174.900 -0.430 0.000 0.986 284 G CA 0.411 45.494 45.100 -0.027 0.000 0.643 284 G HN 1.182 nan 8.290 nan 0.000 0.522 285 M N 0.518 119.858 119.600 -0.434 0.000 2.414 285 M HA 0.310 4.790 4.480 0.000 0.000 0.357 285 M C 1.875 177.910 176.300 -0.443 0.000 1.059 285 M CA 0.675 55.723 55.300 -0.419 0.000 0.959 285 M CB 1.231 33.705 32.600 -0.211 0.000 1.522 285 M HN 0.204 nan 8.290 nan 0.000 0.551 286 G N -1.259 107.204 108.800 -0.562 0.000 2.920 286 G HA2 -0.072 3.889 3.960 0.000 0.000 0.208 286 G HA3 -0.072 3.889 3.960 0.000 0.000 0.208 286 G C 0.061 174.768 174.900 -0.322 0.000 1.159 286 G CA 0.036 44.909 45.100 -0.378 0.000 0.784 286 G HN 0.678 nan 8.290 nan 0.000 0.535 287 H N -0.891 117.864 119.070 -0.526 0.000 2.655 287 H HA -0.145 4.412 4.556 0.000 0.000 0.313 287 H C 0.353 175.261 175.328 -0.700 0.000 1.141 287 H CA 0.955 56.636 56.048 -0.613 0.000 1.138 287 H CB -1.310 28.231 29.762 -0.368 0.000 1.446 287 H HN 0.353 nan 8.280 nan 0.000 0.415 288 K N 2.080 122.172 120.400 -0.515 0.000 2.231 288 K HA 0.106 4.426 4.320 0.000 0.000 0.255 288 K C -0.273 176.330 176.600 0.005 0.000 1.108 288 K CA -0.496 55.679 56.287 -0.187 0.000 0.997 288 K CB 0.388 32.888 32.500 -0.000 0.000 1.549 288 K HN 0.362 nan 8.250 nan 0.000 0.419 289 H N 2.572 121.710 119.070 0.113 0.000 2.886 289 H HA 0.081 4.638 4.556 0.001 0.000 0.329 289 H C 0.256 175.525 175.328 -0.099 0.000 1.044 289 H CA 0.315 56.373 56.048 0.018 0.000 1.456 289 H CB 0.583 30.347 29.762 0.004 0.000 1.464 289 H HN 0.354 nan 8.280 nan 0.000 0.573 290 I N 5.167 125.725 120.570 -0.020 0.000 2.362 290 I HA 0.141 4.311 4.170 0.000 0.000 0.289 290 I C 0.198 176.191 176.117 -0.207 0.000 0.994 290 I CA -0.359 60.923 61.300 -0.031 0.000 1.158 290 I CB 0.782 38.831 38.000 0.083 0.000 1.315 290 I HN 0.467 nan 8.210 nan 0.000 0.451 291 H N 4.418 123.604 119.070 0.193 0.000 2.572 291 H HA 0.662 5.218 4.556 0.000 0.000 0.359 291 H C -0.187 175.242 175.328 0.168 0.000 1.134 291 H CA -0.975 55.163 56.048 0.150 0.000 1.187 291 H CB 2.434 32.261 29.762 0.109 0.000 1.597 291 H HN 0.742 nan 8.280 nan 0.000 0.524 292 G N 0.512 109.473 108.800 0.268 0.000 2.704 292 G HA2 0.503 4.463 3.960 0.000 0.000 0.280 292 G HA3 0.503 4.463 3.960 0.000 0.000 0.280 292 G C -0.760 174.272 174.900 0.220 0.000 1.499 292 G CA -0.580 44.664 45.100 0.240 0.000 1.146 292 G HN 0.781 nan 8.290 nan 0.000 0.558 293 G N 1.025 109.965 108.800 0.234 0.000 2.638 293 G HA2 0.596 4.556 3.960 0.000 0.000 0.302 293 G HA3 0.596 4.556 3.960 0.000 0.000 0.302 293 G C -0.902 174.160 174.900 0.270 0.000 1.365 293 G CA -0.821 44.460 45.100 0.301 0.000 0.987 293 G HN 0.827 nan 8.290 nan 0.000 0.495 294 L N 1.608 122.943 121.223 0.187 0.000 2.490 294 L HA 0.451 4.791 4.340 0.000 0.000 0.274 294 L C 1.241 178.055 176.870 -0.093 0.000 1.201 294 L CA 0.094 54.937 54.840 0.006 0.000 0.869 294 L CB 0.961 42.980 42.059 -0.065 0.000 1.123 294 L HN 0.543 nan 8.230 nan 0.000 0.484 295 T N 6.285 120.739 114.554 -0.168 0.000 2.946 295 T HA 0.173 4.523 4.350 0.000 0.000 0.311 295 T C -2.217 172.272 174.700 -0.353 0.000 1.063 295 T CA -0.817 61.115 62.100 -0.280 0.000 1.139 295 T CB 0.347 69.105 68.868 -0.184 0.000 0.994 295 T HN 0.586 nan 8.240 nan 0.000 0.547 296 P HA 0.372 nan 4.420 nan 0.000 0.270 296 P C 0.026 177.248 177.300 -0.131 0.000 1.227 296 P CA -0.076 62.875 63.100 -0.248 0.000 0.788 296 P CB 0.411 31.995 31.700 -0.194 0.000 0.926 297 G N -1.403 107.370 108.800 -0.045 0.000 2.911 297 G HA2 0.663 4.624 3.960 0.000 0.000 0.299 297 G HA3 0.663 4.624 3.960 0.000 0.000 0.299 297 G C -0.480 174.540 174.900 0.199 0.000 1.283 297 G CA -0.326 44.793 45.100 0.031 0.000 0.805 297 G HN 0.804 nan 8.290 nan 0.000 0.548 298 G N -1.160 107.780 108.800 0.234 0.000 2.756 298 G HA2 -0.018 3.942 3.960 0.000 0.000 0.678 298 G HA3 -0.018 3.942 3.960 0.000 0.000 0.678 298 G C 0.814 175.814 174.900 0.167 0.000 1.349 298 G CA 0.768 46.081 45.100 0.355 0.000 0.847 298 G HN 1.094 nan 8.290 nan 0.000 0.548 299 R N -0.662 119.888 120.500 0.085 0.000 2.073 299 R HA 0.022 4.362 4.340 0.000 0.000 0.234 299 R C 2.609 178.904 176.300 -0.007 0.000 1.134 299 R CA 2.554 58.665 56.100 0.018 0.000 0.952 299 R CB -0.504 29.777 30.300 -0.032 0.000 0.850 299 R HN 0.560 nan 8.270 nan 0.000 0.433 300 V N 1.390 121.277 119.914 -0.045 0.000 2.343 300 V HA -0.232 3.888 4.120 0.000 0.000 0.247 300 V C 2.556 178.649 176.094 -0.002 0.000 1.051 300 V CA 2.112 64.386 62.300 -0.043 0.000 1.036 300 V CB -0.679 31.095 31.823 -0.083 0.000 0.654 300 V HN 0.359 nan 8.190 nan 0.000 0.451 301 R N 0.212 120.728 120.500 0.027 0.000 2.096 301 R HA -0.175 4.165 4.340 0.000 0.000 0.240 301 R C 2.148 178.450 176.300 0.005 0.000 1.139 301 R CA 2.067 58.183 56.100 0.027 0.000 0.952 301 R CB -0.539 29.786 30.300 0.042 0.000 0.854 301 R HN 0.340 nan 8.270 nan 0.000 0.436 302 M N 0.299 119.905 119.600 0.011 0.000 2.132 302 M HA -0.090 4.390 4.480 0.000 0.000 0.263 302 M C 1.956 178.250 176.300 -0.009 0.000 1.065 302 M CA 1.685 56.983 55.300 -0.003 0.000 1.122 302 M CB -0.882 31.729 32.600 0.018 0.000 1.365 302 M HN 0.257 nan 8.290 nan 0.000 0.411 303 E N 0.116 120.313 120.200 -0.004 0.000 2.077 303 E HA -0.162 4.189 4.350 0.000 0.000 0.193 303 E C 2.123 178.720 176.600 -0.004 0.000 0.989 303 E CA 0.834 57.230 56.400 -0.006 0.000 0.800 303 E CB 0.018 29.712 29.700 -0.010 0.000 0.746 303 E HN 0.370 nan 8.360 nan 0.000 0.452 304 K N 0.733 121.133 120.400 -0.001 0.000 2.026 304 K HA -0.107 4.213 4.320 0.000 0.000 0.208 304 K C 2.279 178.882 176.600 0.005 0.000 1.048 304 K CA 0.904 57.197 56.287 0.010 0.000 0.929 304 K CB -0.423 32.089 32.500 0.022 0.000 0.713 304 K HN 0.209 nan 8.250 nan 0.000 0.439 305 L N 0.620 121.830 121.223 -0.022 0.000 2.056 305 L HA -0.104 4.237 4.340 0.000 0.000 0.207 305 L C 2.610 179.439 176.870 -0.070 0.000 1.078 305 L CA 1.035 55.830 54.840 -0.075 0.000 0.749 305 L CB -0.673 41.288 42.059 -0.163 0.000 0.901 305 L HN 0.106 nan 8.230 nan 0.000 0.433 306 A N -0.791 122.002 122.820 -0.044 0.000 1.978 306 A HA -0.241 4.079 4.320 0.000 0.000 0.220 306 A C 2.531 180.110 177.584 -0.007 0.000 1.170 306 A CA 1.999 54.020 52.037 -0.026 0.000 0.636 306 A CB -0.630 18.363 19.000 -0.012 0.000 0.810 306 A HN 0.361 nan 8.150 nan 0.000 0.448 307 S N -0.653 115.048 115.700 0.001 0.000 2.419 307 S HA -0.078 4.392 4.470 0.000 0.000 0.233 307 S C 1.827 176.443 174.600 0.027 0.000 1.016 307 S CA 1.272 59.482 58.200 0.016 0.000 0.974 307 S CB -0.490 62.721 63.200 0.020 0.000 0.786 307 S HN 0.532 nan 8.310 nan 0.000 0.492 308 L N 0.632 121.869 121.223 0.022 0.000 2.093 308 L HA -0.038 4.302 4.340 0.000 0.000 0.208 308 L C 2.235 179.132 176.870 0.045 0.000 1.085 308 L CA 1.060 55.925 54.840 0.041 0.000 0.755 308 L CB -0.463 41.605 42.059 0.014 0.000 0.904 308 L HN 0.364 nan 8.230 nan 0.000 0.435 309 I N -0.973 119.609 120.570 0.020 0.000 2.202 309 I HA -0.244 3.926 4.170 0.000 0.000 0.242 309 I C 2.569 178.708 176.117 0.037 0.000 1.091 309 I CA 1.111 62.429 61.300 0.031 0.000 1.368 309 I CB -0.307 37.701 38.000 0.013 0.000 1.058 309 I HN 0.117 nan 8.210 nan 0.000 0.410 310 S N 0.192 115.909 115.700 0.028 0.000 2.419 310 S HA -0.144 4.326 4.470 0.000 0.000 0.233 310 S C 1.892 176.512 174.600 0.034 0.000 1.016 310 S CA 1.891 60.108 58.200 0.028 0.000 0.974 310 S CB -0.424 62.789 63.200 0.022 0.000 0.786 310 S HN 0.635 nan 8.310 nan 0.000 0.492 311 T N -1.674 112.905 114.554 0.042 0.000 3.107 311 T HA 0.416 4.766 4.350 0.000 0.000 0.249 311 T C 1.330 176.064 174.700 0.056 0.000 1.096 311 T CA 0.611 62.739 62.100 0.046 0.000 1.012 311 T CB 0.173 69.072 68.868 0.052 0.000 0.977 311 T HN 0.483 nan 8.240 nan 0.000 0.527 312 G N 1.881 110.717 108.800 0.061 0.000 2.137 312 G HA2 -0.260 3.700 3.960 0.000 0.000 0.237 312 G HA3 -0.260 3.700 3.960 0.000 0.000 0.237 312 G C 0.567 175.524 174.900 0.095 0.000 1.002 312 G CA 0.348 45.489 45.100 0.067 0.000 0.702 312 G HN 0.574 nan 8.290 nan 0.000 0.515 313 K N -1.295 119.181 120.400 0.125 0.000 2.358 313 K HA 0.476 4.796 4.320 0.000 0.000 0.200 313 K C 0.115 176.886 176.600 0.285 0.000 1.030 313 K CA 0.004 56.413 56.287 0.205 0.000 1.097 313 K CB 0.898 33.537 32.500 0.232 0.000 0.862 313 K HN 0.340 nan 8.250 nan 0.000 0.534 314 L N 1.052 122.387 121.223 0.187 0.000 2.505 314 L HA 0.340 4.680 4.340 0.000 0.000 0.266 314 L C -2.155 174.813 176.870 0.162 0.000 0.954 314 L CA -0.517 54.440 54.840 0.195 0.000 0.852 314 L CB 2.061 44.166 42.059 0.076 0.000 1.282 314 L HN -0.163 nan 8.230 nan 0.000 0.403 315 D N 2.134 122.674 120.400 0.233 0.000 2.441 315 D HA 0.294 4.935 4.640 0.000 0.000 0.231 315 D C 0.720 177.164 176.300 0.240 0.000 1.073 315 D CA 0.165 54.274 54.000 0.182 0.000 0.850 315 D CB 1.562 42.444 40.800 0.135 0.000 1.062 315 D HN 0.681 nan 8.370 nan 0.000 0.524 316 T N -0.404 114.236 114.554 0.142 0.000 3.129 316 T HA -0.045 4.306 4.350 0.000 0.000 0.251 316 T C 1.657 176.434 174.700 0.128 0.000 1.117 316 T CA 0.578 62.755 62.100 0.128 0.000 1.034 316 T CB -0.126 68.763 68.868 0.035 0.000 0.968 316 T HN 0.219 nan 8.240 nan 0.000 0.526 317 S N 1.896 117.664 115.700 0.113 0.000 2.428 317 S HA -0.027 4.444 4.470 0.000 0.000 0.230 317 S C 1.869 176.525 174.600 0.095 0.000 1.014 317 S CA 0.313 58.563 58.200 0.084 0.000 0.957 317 S CB -0.448 62.788 63.200 0.059 0.000 0.784 317 S HN 0.552 nan 8.310 nan 0.000 0.499 318 K N 0.974 121.444 120.400 0.117 0.000 2.360 318 K HA 0.143 4.463 4.320 0.000 0.000 0.201 318 K C 1.635 178.317 176.600 0.137 0.000 1.046 318 K CA 0.921 57.265 56.287 0.094 0.000 0.945 318 K CB -0.420 32.085 32.500 0.007 0.000 0.750 318 K HN 0.430 nan 8.250 nan 0.000 0.464 319 L N 0.669 121.991 121.223 0.166 0.000 2.395 319 L HA 0.051 4.391 4.340 0.000 0.000 0.218 319 L C 0.728 177.672 176.870 0.125 0.000 1.130 319 L CA 0.194 55.120 54.840 0.143 0.000 0.826 319 L CB -0.047 42.082 42.059 0.117 0.000 0.941 319 L HN 0.088 nan 8.230 nan 0.000 0.451 320 I N 0.412 121.048 120.570 0.110 0.000 2.337 320 I HA 0.001 4.171 4.170 0.000 0.000 0.291 320 I C 1.277 177.448 176.117 0.089 0.000 1.046 320 I CA 0.042 61.402 61.300 0.099 0.000 1.324 320 I CB 1.347 39.391 38.000 0.073 0.000 1.409 320 I HN 0.090 nan 8.210 nan 0.000 0.494 321 T N 0.489 115.114 114.554 0.118 0.000 2.971 321 T HA 0.229 4.579 4.350 0.000 0.000 0.252 321 T C 0.314 174.877 174.700 -0.228 0.000 1.022 321 T CA 0.095 62.206 62.100 0.017 0.000 0.980 321 T CB 0.026 68.973 68.868 0.132 0.000 1.044 321 T HN 0.503 nan 8.240 nan 0.000 0.501 322 H N 0.269 119.326 119.070 -0.023 0.000 2.894 322 H HA 0.735 5.291 4.556 0.000 0.000 0.367 322 H C -0.890 174.343 175.328 -0.157 0.000 1.144 322 H CA -0.774 55.192 56.048 -0.135 0.000 1.180 322 H CB 1.545 31.236 29.762 -0.118 0.000 1.758 322 H HN 0.049 nan 8.280 nan 0.000 0.541 323 R N 2.403 122.776 120.500 -0.212 0.000 2.513 323 R HA 0.481 4.821 4.340 0.000 0.000 0.301 323 R C -1.327 174.780 176.300 -0.321 0.000 0.968 323 R CA -0.599 55.409 56.100 -0.153 0.000 0.872 323 R CB 1.518 31.770 30.300 -0.080 0.000 1.177 323 R HN 0.340 nan 8.270 nan 0.000 0.444 324 F N 0.556 120.521 119.950 0.024 0.000 2.579 324 F HA 0.434 4.961 4.527 0.000 0.000 0.324 324 F C 0.437 176.230 175.800 -0.011 0.000 1.058 324 F CA -0.862 57.142 58.000 0.006 0.000 0.944 324 F CB 1.900 40.895 39.000 -0.008 0.000 1.245 324 F HN 0.135 nan 8.300 nan 0.000 0.477 325 E N 1.089 121.410 120.200 0.201 0.000 2.199 325 E HA 0.567 4.917 4.350 0.000 0.000 0.265 325 E C -0.435 176.198 176.600 0.054 0.000 0.882 325 E CA -0.524 55.934 56.400 0.096 0.000 0.759 325 E CB 1.844 31.596 29.700 0.086 0.000 1.148 325 E HN 0.831 nan 8.360 nan 0.000 0.412 326 G N 1.630 110.423 108.800 -0.011 0.000 2.911 326 G HA2 -0.201 3.760 3.960 0.000 0.000 0.686 326 G HA3 -0.201 3.760 3.960 0.000 0.000 0.686 326 G C 0.195 175.053 174.900 -0.070 0.000 1.136 326 G CA -0.317 44.749 45.100 -0.057 0.000 0.764 326 G HN 0.493 nan 8.290 nan 0.000 0.626 327 L N 1.239 122.410 121.223 -0.087 0.000 2.081 327 L HA -0.069 4.271 4.340 0.000 0.000 0.212 327 L C 2.839 179.695 176.870 -0.023 0.000 1.080 327 L CA 3.111 57.929 54.840 -0.037 0.000 0.754 327 L CB -0.238 41.821 42.059 -0.000 0.000 0.893 327 L HN 0.914 nan 8.230 nan 0.000 0.433 328 E N -1.031 119.070 120.200 -0.164 0.000 2.409 328 E HA -0.228 4.122 4.350 0.000 0.000 0.198 328 E C 1.393 177.977 176.600 -0.027 0.000 1.024 328 E CA 0.793 57.069 56.400 -0.208 0.000 0.861 328 E CB -0.360 29.122 29.700 -0.364 0.000 0.788 328 E HN 0.414 nan 8.360 nan 0.000 0.521 329 K N 1.165 121.506 120.400 -0.099 0.000 2.459 329 K HA 0.021 4.341 4.320 0.000 0.000 0.193 329 K C 2.176 178.525 176.600 -0.419 0.000 1.030 329 K CA 0.816 56.949 56.287 -0.256 0.000 1.026 329 K CB -0.132 32.250 32.500 -0.196 0.000 0.809 329 K HN 0.289 nan 8.250 nan 0.000 0.504 330 V N -1.397 118.350 119.914 -0.278 0.000 2.594 330 V HA -0.198 3.922 4.120 0.000 0.000 0.253 330 V C 2.153 178.000 176.094 -0.411 0.000 1.069 330 V CA 1.795 63.797 62.300 -0.497 0.000 1.082 330 V CB -0.502 30.778 31.823 -0.905 0.000 0.680 330 V HN 0.253 nan 8.190 nan 0.000 0.469 331 E N 1.294 121.393 120.200 -0.167 0.000 2.028 331 E HA -0.267 4.083 4.350 0.000 0.000 0.191 331 E C 1.862 178.375 176.600 -0.146 0.000 0.988 331 E CA 1.921 58.264 56.400 -0.094 0.000 0.799 331 E CB -0.235 29.543 29.700 0.130 0.000 0.755 331 E HN 0.739 nan 8.360 nan 0.000 0.447 332 D N 0.499 120.757 120.400 -0.236 0.000 2.133 332 D HA -0.202 4.438 4.640 0.000 0.000 0.195 332 D C 1.836 177.902 176.300 -0.389 0.000 0.997 332 D CA 1.707 55.520 54.000 -0.312 0.000 0.840 332 D CB -0.260 40.255 40.800 -0.474 0.000 0.947 332 D HN 0.337 nan 8.370 nan 0.000 0.452 333 A N 0.252 122.716 122.820 -0.595 0.000 1.898 333 A HA -0.092 4.228 4.320 0.000 0.000 0.216 333 A C 2.044 179.538 177.584 -0.150 0.000 1.181 333 A CA 0.910 52.725 52.037 -0.370 0.000 0.620 333 A CB -0.708 18.076 19.000 -0.359 0.000 0.819 333 A HN 0.250 nan 8.150 nan 0.000 0.442 334 L N -1.123 120.023 121.223 -0.129 0.000 2.093 334 L HA -0.090 4.251 4.340 0.000 0.000 0.208 334 L C 2.194 179.070 176.870 0.009 0.000 1.085 334 L CA 1.716 56.562 54.840 0.010 0.000 0.755 334 L CB -0.461 41.658 42.059 0.101 0.000 0.904 334 L HN 0.251 nan 8.230 nan 0.000 0.435 335 M N -0.989 118.590 119.600 -0.034 0.000 2.213 335 M HA -0.160 4.320 4.480 0.000 0.000 0.263 335 M C 2.251 178.487 176.300 -0.107 0.000 1.062 335 M CA 1.505 56.763 55.300 -0.070 0.000 1.105 335 M CB -1.133 31.437 32.600 -0.051 0.000 1.385 335 M HN 0.292 nan 8.290 nan 0.000 0.417 336 L N -0.908 120.262 121.223 -0.088 0.000 2.093 336 L HA -0.216 4.124 4.340 0.000 0.000 0.208 336 L C 2.388 179.207 176.870 -0.085 0.000 1.085 336 L CA 0.773 55.557 54.840 -0.094 0.000 0.755 336 L CB -0.529 41.458 42.059 -0.120 0.000 0.904 336 L HN 0.258 nan 8.230 nan 0.000 0.435 337 M N -0.395 119.168 119.600 -0.062 0.000 2.213 337 M HA -0.203 4.277 4.480 0.000 0.000 0.263 337 M C 2.169 178.415 176.300 -0.089 0.000 1.062 337 M CA 1.538 56.811 55.300 -0.044 0.000 1.105 337 M CB -0.980 31.619 32.600 -0.003 0.000 1.385 337 M HN 0.206 nan 8.290 nan 0.000 0.417 338 K N 0.171 120.472 120.400 -0.165 0.000 2.044 338 K HA -0.091 4.229 4.320 0.000 0.000 0.204 338 K C 1.406 177.858 176.600 -0.248 0.000 1.049 338 K CA 0.985 57.083 56.287 -0.315 0.000 0.945 338 K CB 0.157 32.238 32.500 -0.699 0.000 0.724 338 K HN 0.271 nan 8.250 nan 0.000 0.440 339 N N 1.370 119.954 118.700 -0.193 0.000 2.424 339 N HA -0.035 4.705 4.740 0.000 0.000 0.178 339 N C -0.545 174.919 175.510 -0.077 0.000 1.060 339 N CA 0.316 53.285 53.050 -0.134 0.000 0.901 339 N CB 0.135 38.553 38.487 -0.115 0.000 0.979 339 N HN 0.093 nan 8.380 nan 0.000 0.451 340 K N 1.730 122.092 120.400 -0.064 0.000 5.275 340 K HA -0.143 4.177 4.320 0.000 0.000 0.346 340 K C -2.234 174.367 176.600 0.001 0.000 0.796 340 K CA 0.131 56.404 56.287 -0.024 0.000 1.003 340 K CB -0.633 31.862 32.500 -0.009 0.000 1.951 340 K HN 0.305 nan 8.250 nan 0.000 0.372 341 P HA 0.056 nan 4.420 nan 0.000 0.274 341 P C 0.541 177.879 177.300 0.063 0.000 1.256 341 P CA -0.111 63.011 63.100 0.037 0.000 0.795 341 P CB 0.753 32.484 31.700 0.052 0.000 1.038 342 A N 0.401 123.258 122.820 0.062 0.000 2.024 342 A HA -0.201 4.119 4.320 0.000 0.000 0.220 342 A C 1.851 179.490 177.584 0.092 0.000 1.164 342 A CA 1.872 53.952 52.037 0.070 0.000 0.643 342 A CB -1.306 17.726 19.000 0.052 0.000 0.806 342 A HN 0.525 nan 8.150 nan 0.000 0.451 343 D N -1.176 119.286 120.400 0.104 0.000 2.263 343 D HA -0.027 4.613 4.640 0.000 0.000 0.208 343 D C 0.475 176.901 176.300 0.210 0.000 0.971 343 D CA 0.493 54.565 54.000 0.120 0.000 0.867 343 D CB -0.139 40.765 40.800 0.174 0.000 0.929 343 D HN 0.385 nan 8.370 nan 0.000 0.492 344 L N 0.210 121.569 121.223 0.227 0.000 2.307 344 L HA 0.339 4.679 4.340 0.000 0.000 0.282 344 L C 0.368 177.355 176.870 0.196 0.000 1.051 344 L CA -0.200 54.791 54.840 0.253 0.000 0.804 344 L CB 1.247 43.388 42.059 0.137 0.000 1.197 344 L HN -0.131 nan 8.230 nan 0.000 0.431 345 I N 1.914 122.608 120.570 0.207 0.000 4.398 345 I HA 0.302 4.472 4.170 0.000 0.000 0.240 345 I C -0.105 176.093 176.117 0.136 0.000 1.053 345 I CA -0.444 60.948 61.300 0.153 0.000 1.750 345 I CB 0.149 38.237 38.000 0.147 0.000 1.561 345 I HN 0.338 nan 8.210 nan 0.000 0.454 346 K N 1.782 122.273 120.400 0.153 0.000 2.471 346 K HA 0.465 4.785 4.320 0.000 0.000 0.252 346 K C -2.689 174.016 176.600 0.175 0.000 0.938 346 K CA -1.882 54.484 56.287 0.133 0.000 0.796 346 K CB 2.318 34.878 32.500 0.101 0.000 1.161 346 K HN -0.126 nan 8.250 nan 0.000 0.425 347 P HA 0.352 nan 4.420 nan 0.000 0.281 347 P C -0.677 176.733 177.300 0.183 0.000 1.249 347 P CA -0.651 62.589 63.100 0.233 0.000 0.810 347 P CB 1.016 32.897 31.700 0.302 0.000 1.008 348 V N 2.030 122.060 119.914 0.193 0.000 2.823 348 V HA 0.442 4.562 4.120 0.000 0.000 0.312 348 V C -0.256 175.948 176.094 0.183 0.000 1.072 348 V CA -0.767 61.617 62.300 0.140 0.000 0.937 348 V CB 2.491 34.369 31.823 0.092 0.000 1.013 348 V HN 0.206 nan 8.190 nan 0.000 0.430 349 V N 3.474 123.454 119.914 0.110 0.000 2.448 349 V HA 0.584 4.704 4.120 0.000 0.000 0.295 349 V C -0.194 175.915 176.094 0.024 0.000 1.025 349 V CA -0.788 61.569 62.300 0.095 0.000 0.859 349 V CB 1.831 33.649 31.823 -0.009 0.000 0.988 349 V HN 0.834 nan 8.190 nan 0.000 0.431 350 R N 3.912 124.410 120.500 -0.003 0.000 2.368 350 R HA 0.740 5.080 4.340 0.000 0.000 0.302 350 R C -1.287 174.882 176.300 -0.217 0.000 1.002 350 R CA -0.296 55.730 56.100 -0.122 0.000 0.929 350 R CB 1.003 31.224 30.300 -0.133 0.000 1.073 350 R HN 0.631 nan 8.270 nan 0.000 0.464 351 I N 3.727 124.118 120.570 -0.298 0.000 2.436 351 I HA 0.334 4.504 4.170 0.000 0.000 0.289 351 I C -0.483 175.321 176.117 -0.522 0.000 1.010 351 I CA -0.414 60.683 61.300 -0.338 0.000 1.098 351 I CB 1.900 39.786 38.000 -0.190 0.000 1.266 351 I HN 0.659 nan 8.210 nan 0.000 0.434 352 H N 4.673 123.534 119.070 -0.348 0.000 2.573 352 H HA 0.674 5.230 4.556 0.000 0.000 0.351 352 H C -1.388 173.595 175.328 -0.575 0.000 1.163 352 H CA -0.504 55.368 56.048 -0.293 0.000 1.205 352 H CB 1.593 31.282 29.762 -0.121 0.000 1.605 352 H HN 0.411 nan 8.280 nan 0.000 0.525 353 Y N -0.007 120.388 120.300 0.157 0.000 2.512 353 Y HA 0.114 4.664 4.550 0.000 0.000 0.348 353 Y C 0.679 176.618 175.900 0.065 0.000 0.990 353 Y CA -0.967 57.183 58.100 0.082 0.000 1.033 353 Y CB 1.328 39.820 38.460 0.053 0.000 1.259 353 Y HN 0.655 nan 8.280 nan 0.000 0.461 354 D N 0.724 121.234 120.400 0.184 0.000 2.158 354 D HA -0.162 4.478 4.640 0.000 0.000 0.197 354 D C 0.706 177.070 176.300 0.107 0.000 0.995 354 D CA 1.923 55.988 54.000 0.108 0.000 0.846 354 D CB -0.090 40.757 40.800 0.078 0.000 0.941 354 D HN 0.719 nan 8.370 nan 0.000 0.456 355 D N -0.576 119.903 120.400 0.131 0.000 2.525 355 D HA 0.003 4.643 4.640 0.000 0.000 0.229 355 D C 1.176 177.534 176.300 0.097 0.000 1.202 355 D CA -0.144 53.910 54.000 0.089 0.000 0.828 355 D CB -0.346 40.483 40.800 0.049 0.000 1.008 355 D HN 0.162 nan 8.370 nan 0.000 0.493 356 E N 0.466 120.760 120.200 0.157 0.000 2.118 356 E HA -0.191 4.159 4.350 0.000 0.000 0.195 356 E C 0.374 177.036 176.600 0.103 0.000 0.992 356 E CA 1.141 57.641 56.400 0.166 0.000 0.804 356 E CB 0.237 30.088 29.700 0.251 0.000 0.741 356 E HN 0.132 nan 8.360 nan 0.000 0.458 357 D N -1.331 119.122 120.400 0.089 0.000 2.369 357 D HA -0.001 4.639 4.640 0.000 0.000 0.211 357 D C 1.100 177.436 176.300 0.060 0.000 1.077 357 D CA 0.779 54.819 54.000 0.067 0.000 0.842 357 D CB 0.933 41.767 40.800 0.057 0.000 0.947 357 D HN 0.263 nan 8.370 nan 0.000 0.509 358 T N -2.414 112.183 114.554 0.071 0.000 2.975 358 T HA 0.145 4.496 4.350 0.000 0.000 0.261 358 T C 0.690 175.474 174.700 0.140 0.000 0.984 358 T CA -0.404 61.751 62.100 0.092 0.000 0.911 358 T CB 0.217 69.137 68.868 0.086 0.000 1.127 358 T HN -0.085 nan 8.240 nan 0.000 0.514 359 L N 4.177 125.448 121.223 0.080 0.000 2.540 359 L HA 0.395 4.735 4.340 0.000 0.000 0.276 359 L C -0.085 176.847 176.870 0.103 0.000 1.212 359 L CA 0.582 55.443 54.840 0.035 0.000 0.893 359 L CB -0.357 41.684 42.059 -0.030 0.000 1.138 359 L HN 0.703 nan 8.230 nan 0.000 0.491 360 H N 0.000 119.057 119.070 -0.022 0.000 2.539 360 H HA 0.000 4.556 4.556 0.000 0.000 0.296 360 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 360 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 360 H HN 0.000 nan 8.280 nan 0.000 0.496