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 1fjm_1_B DATA FIRST_RESID 7 DATA SEQUENCE LNLDSIIGRL LEVQXXXXGK NVQLTENEIR GLCLKSREIF LSQPILLELE DATA SEQUENCE APLKICGDIH GQYYDLLRLF EYGGFPPESN YLFLGDYVDR GKQSLETICL DATA SEQUENCE LLAYKIKYPE NFFLLRGNHE CASINRIYGF YDECKRRYNI KLWKTFTDCF DATA SEQUENCE NCLPIAAIVD EKIFCCHGGL SPDLQSMEQI RRIMRPTDVP DQGLLCDLLW DATA SEQUENCE SDPDKDVQGW GENDRGVSFT FGAEVVAKFL HKHDLDLICR AHQVVEDGYE DATA SEQUENCE FFAKRQLVTL FSAPNYCGEF DNAGAMMSVD ETLMCSFQIL KPA 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.818 176.870 -0.087 0.000 1.165 7 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 7 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 8 N N 5.151 123.802 118.700 -0.082 0.000 2.602 8 N HA 0.280 5.020 4.740 -0.000 0.000 0.238 8 N C 1.017 176.468 175.510 -0.098 0.000 1.084 8 N CA -0.136 52.866 53.050 -0.081 0.000 0.952 8 N CB 0.542 38.990 38.487 -0.065 0.000 1.244 8 N HN 0.781 nan 8.380 nan 0.000 0.512 9 L N 1.231 122.383 121.223 -0.118 0.000 2.042 9 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 9 L C 1.444 178.231 176.870 -0.140 0.000 1.076 9 L CA 1.103 55.853 54.840 -0.149 0.000 0.749 9 L CB -0.118 41.831 42.059 -0.183 0.000 0.893 9 L HN 0.413 nan 8.230 nan 0.000 0.432 10 D N -0.780 119.553 120.400 -0.112 0.000 2.144 10 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 10 D C 2.324 178.575 176.300 -0.082 0.000 0.984 10 D CA 1.620 55.566 54.000 -0.090 0.000 0.834 10 D CB 0.045 40.805 40.800 -0.067 0.000 0.955 10 D HN 0.194 nan 8.370 nan 0.000 0.465 11 S N 0.253 115.908 115.700 -0.075 0.000 2.356 11 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 11 S C 2.207 176.764 174.600 -0.071 0.000 1.032 11 S CA 0.553 58.715 58.200 -0.063 0.000 1.005 11 S CB -0.220 62.946 63.200 -0.055 0.000 0.867 11 S HN 0.150 nan 8.310 nan 0.000 0.449 12 I N 1.204 121.721 120.570 -0.090 0.000 2.099 12 I HA -0.200 3.970 4.170 -0.000 0.000 0.239 12 I C 2.229 178.275 176.117 -0.118 0.000 1.066 12 I CA 1.593 62.833 61.300 -0.100 0.000 1.324 12 I CB -0.422 37.504 38.000 -0.123 0.000 1.037 12 I HN 0.336 nan 8.210 nan 0.000 0.401 13 I N 0.629 121.105 120.570 -0.157 0.000 2.286 13 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 13 I C 2.634 178.682 176.117 -0.116 0.000 1.115 13 I CA 1.471 62.656 61.300 -0.192 0.000 1.392 13 I CB -0.857 36.994 38.000 -0.248 0.000 1.065 13 I HN 0.287 nan 8.210 nan 0.000 0.418 14 G N 0.604 109.352 108.800 -0.088 0.000 2.418 14 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.217 14 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.217 14 G C 1.841 176.716 174.900 -0.042 0.000 1.158 14 G CA 0.438 45.500 45.100 -0.063 0.000 0.771 14 G HN 0.277 nan 8.290 nan 0.000 0.545 15 R N -0.462 120.015 120.500 -0.038 0.000 2.092 15 R HA 0.138 4.478 4.340 -0.000 0.000 0.231 15 R C 2.636 178.938 176.300 0.003 0.000 1.119 15 R CA 0.667 56.758 56.100 -0.016 0.000 0.970 15 R CB -0.334 29.955 30.300 -0.019 0.000 0.864 15 R HN 0.327 nan 8.270 nan 0.000 0.440 16 L N 0.354 121.571 121.223 -0.010 0.000 2.056 16 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 16 L C 2.081 179.034 176.870 0.137 0.000 1.078 16 L CA 1.158 56.025 54.840 0.045 0.000 0.749 16 L CB -0.217 41.846 42.059 0.006 0.000 0.901 16 L HN 0.204 nan 8.230 nan 0.000 0.433 17 L N -0.891 120.364 121.223 0.052 0.000 2.418 17 L HA -0.086 4.253 4.340 -0.000 0.000 0.218 17 L C 2.325 179.203 176.870 0.014 0.000 1.125 17 L CA 0.366 55.222 54.840 0.026 0.000 0.835 17 L CB -0.413 41.598 42.059 -0.081 0.000 0.953 17 L HN 0.312 nan 8.230 nan 0.000 0.454 18 E N 0.896 121.110 120.200 0.022 0.000 2.130 18 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 18 E C 1.955 178.597 176.600 0.069 0.000 0.998 18 E CA 1.777 58.194 56.400 0.029 0.000 0.806 18 E CB 0.129 29.845 29.700 0.026 0.000 0.738 18 E HN 0.449 nan 8.360 nan 0.000 0.459 19 V N -0.661 119.321 119.914 0.114 0.000 3.510 19 V HA -0.015 4.104 4.120 -0.000 0.000 0.270 19 V C 1.223 177.453 176.094 0.227 0.000 1.201 19 V CA 0.357 62.772 62.300 0.191 0.000 1.166 19 V CB -0.608 31.383 31.823 0.281 0.000 0.825 19 V HN 0.179 nan 8.190 nan 0.000 0.484 26 K N 0.959 121.438 120.400 0.132 0.000 2.350 26 K HA 0.301 4.621 4.320 -0.000 0.000 0.279 26 K C -0.072 176.699 176.600 0.286 0.000 1.027 26 K CA -0.495 55.913 56.287 0.203 0.000 0.969 26 K CB 0.416 33.029 32.500 0.188 0.000 0.954 26 K HN 0.121 nan 8.250 nan 0.000 0.474 27 N N 1.370 120.167 118.700 0.162 0.000 2.483 27 N HA 0.206 4.945 4.740 -0.000 0.000 0.269 27 N C -1.234 174.325 175.510 0.081 0.000 1.209 27 N CA -0.377 52.741 53.050 0.113 0.000 0.969 27 N CB 1.377 39.903 38.487 0.065 0.000 1.173 27 N HN 0.194 nan 8.380 nan 0.000 0.475 28 V N 1.575 121.505 119.914 0.027 0.000 2.380 28 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 28 V C -0.426 175.684 176.094 0.026 0.000 1.015 28 V CA -0.686 61.620 62.300 0.010 0.000 0.834 28 V CB 1.203 33.000 31.823 -0.043 0.000 1.009 28 V HN 0.522 nan 8.190 nan 0.000 0.428 29 Q N 4.358 124.185 119.800 0.046 0.000 2.465 29 Q HA 0.520 4.860 4.340 -0.000 0.000 0.237 29 Q C -0.834 175.234 176.000 0.114 0.000 1.051 29 Q CA -0.249 55.608 55.803 0.090 0.000 0.874 29 Q CB 0.949 29.691 28.738 0.008 0.000 1.207 29 Q HN 0.592 nan 8.270 nan 0.000 0.508 30 L N 1.962 123.286 121.223 0.168 0.000 2.475 30 L HA 0.425 4.765 4.340 -0.000 0.000 0.253 30 L C 0.724 177.700 176.870 0.177 0.000 1.198 30 L CA 0.186 55.088 54.840 0.104 0.000 0.814 30 L CB 0.735 42.812 42.059 0.031 0.000 1.134 30 L HN 0.787 nan 8.230 nan 0.000 0.478 31 T N -2.765 111.842 114.554 0.089 0.000 2.904 31 T HA 0.154 4.504 4.350 -0.000 0.000 0.290 31 T C 0.957 175.706 174.700 0.082 0.000 1.018 31 T CA -0.347 61.818 62.100 0.107 0.000 1.075 31 T CB 0.625 69.513 68.868 0.035 0.000 0.986 31 T HN 0.682 nan 8.240 nan 0.000 0.523 32 E N 1.325 121.604 120.200 0.131 0.000 2.085 32 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 32 E C 1.544 178.096 176.600 -0.080 0.000 0.994 32 E CA 1.477 57.893 56.400 0.026 0.000 0.801 32 E CB -0.123 29.642 29.700 0.109 0.000 0.743 32 E HN 0.664 nan 8.360 nan 0.000 0.453 33 N N 0.775 119.446 118.700 -0.048 0.000 2.188 33 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 33 N C 1.581 177.032 175.510 -0.099 0.000 1.018 33 N CA 1.131 54.138 53.050 -0.072 0.000 0.858 33 N CB -0.220 38.238 38.487 -0.049 0.000 0.989 33 N HN 0.339 nan 8.380 nan 0.000 0.426 34 E N 0.560 120.708 120.200 -0.088 0.000 2.051 34 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 34 E C 1.987 178.497 176.600 -0.149 0.000 0.991 34 E CA 0.738 57.077 56.400 -0.102 0.000 0.799 34 E CB -0.088 29.568 29.700 -0.074 0.000 0.748 34 E HN 0.338 nan 8.360 nan 0.000 0.449 35 I N 0.635 121.089 120.570 -0.193 0.000 2.286 35 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 35 I C 2.713 178.616 176.117 -0.356 0.000 1.115 35 I CA 0.922 62.051 61.300 -0.285 0.000 1.392 35 I CB -0.277 37.482 38.000 -0.401 0.000 1.065 35 I HN 0.047 nan 8.210 nan 0.000 0.418 36 R N 1.223 121.542 120.500 -0.302 0.000 2.081 36 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 36 R C 2.350 178.517 176.300 -0.222 0.000 1.131 36 R CA 1.689 57.622 56.100 -0.279 0.000 0.960 36 R CB -0.493 29.689 30.300 -0.196 0.000 0.856 36 R HN 0.409 nan 8.270 nan 0.000 0.436 37 G N 0.861 109.554 108.800 -0.178 0.000 2.418 37 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 37 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 37 G C 1.453 176.256 174.900 -0.161 0.000 1.158 37 G CA 0.595 45.606 45.100 -0.149 0.000 0.771 37 G HN 0.226 nan 8.290 nan 0.000 0.545 38 L N 0.021 121.139 121.223 -0.175 0.000 2.017 38 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 38 L C 3.078 179.851 176.870 -0.162 0.000 1.073 38 L CA 0.961 55.704 54.840 -0.162 0.000 0.745 38 L CB -0.612 41.362 42.059 -0.142 0.000 0.894 38 L HN 0.256 nan 8.230 nan 0.000 0.432 39 C N -0.199 118.971 119.300 -0.216 0.000 2.432 39 C HA -0.137 4.322 4.460 -0.000 0.000 0.277 39 C C 2.760 177.663 174.990 -0.145 0.000 1.249 39 C CA 0.481 59.379 59.018 -0.200 0.000 1.725 39 C CB -0.776 26.741 27.740 -0.371 0.000 2.028 39 C HN 0.420 nan 8.230 nan 0.000 0.477 40 L N 1.102 122.231 121.223 -0.156 0.000 2.056 40 L HA -0.116 4.223 4.340 -0.000 0.000 0.207 40 L C 3.015 179.812 176.870 -0.121 0.000 1.078 40 L CA 2.121 56.888 54.840 -0.121 0.000 0.749 40 L CB -0.933 41.058 42.059 -0.114 0.000 0.901 40 L HN 0.406 nan 8.230 nan 0.000 0.433 41 K N 0.427 120.741 120.400 -0.143 0.000 2.103 41 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 41 K C 2.260 178.724 176.600 -0.227 0.000 1.052 41 K CA 1.547 57.740 56.287 -0.157 0.000 0.945 41 K CB -1.157 31.253 32.500 -0.150 0.000 0.722 41 K HN 0.545 nan 8.250 nan 0.000 0.443 42 S N 0.318 115.846 115.700 -0.286 0.000 2.383 42 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 42 S C 2.231 176.376 174.600 -0.758 0.000 1.026 42 S CA 1.194 59.055 58.200 -0.565 0.000 0.981 42 S CB -0.262 62.644 63.200 -0.491 0.000 0.818 42 S HN 0.604 nan 8.310 nan 0.000 0.472 43 R N 1.417 121.753 120.500 -0.273 0.000 2.091 43 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 43 R C 2.478 178.766 176.300 -0.021 0.000 1.136 43 R CA 1.765 57.874 56.100 0.016 0.000 0.959 43 R CB -0.396 29.937 30.300 0.056 0.000 0.856 43 R HN 0.717 nan 8.270 nan 0.000 0.437 44 E N 0.293 120.437 120.200 -0.093 0.000 2.077 44 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 44 E C 2.010 178.572 176.600 -0.063 0.000 0.989 44 E CA 1.428 57.794 56.400 -0.058 0.000 0.800 44 E CB -0.065 29.591 29.700 -0.073 0.000 0.746 44 E HN 0.437 nan 8.360 nan 0.000 0.452 45 I N 0.286 120.755 120.570 -0.168 0.000 2.252 45 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 45 I C 1.969 178.078 176.117 -0.013 0.000 1.102 45 I CA 0.701 61.916 61.300 -0.142 0.000 1.385 45 I CB -0.308 37.538 38.000 -0.256 0.000 1.064 45 I HN 0.115 nan 8.210 nan 0.000 0.414 46 F N 0.993 120.981 119.950 0.064 0.000 2.126 46 F HA -0.197 4.329 4.527 -0.000 0.000 0.299 46 F C 2.345 178.190 175.800 0.075 0.000 1.096 46 F CA 1.295 59.346 58.000 0.086 0.000 1.255 46 F CB -1.159 37.895 39.000 0.090 0.000 0.997 46 F HN -0.025 nan 8.300 nan 0.000 0.479 47 L N -0.283 121.082 121.223 0.236 0.000 2.201 47 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 47 L C 2.422 179.359 176.870 0.112 0.000 1.105 47 L CA 1.453 56.383 54.840 0.150 0.000 0.775 47 L CB -0.805 41.317 42.059 0.105 0.000 0.913 47 L HN 0.242 nan 8.230 nan 0.000 0.440 48 S N -1.826 113.931 115.700 0.096 0.000 2.522 48 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 48 S C 0.855 175.515 174.600 0.100 0.000 0.986 48 S CA 0.015 58.261 58.200 0.077 0.000 0.929 48 S CB -0.037 63.193 63.200 0.050 0.000 0.769 48 S HN 0.425 nan 8.310 nan 0.000 0.529 49 Q N 1.405 121.290 119.800 0.142 0.000 2.248 49 Q HA 0.513 4.852 4.340 -0.000 0.000 0.263 49 Q C -2.814 173.271 176.000 0.141 0.000 1.007 49 Q CA -2.674 53.226 55.803 0.161 0.000 0.877 49 Q CB 0.792 29.672 28.738 0.237 0.000 1.315 49 Q HN 0.148 nan 8.270 nan 0.000 0.454 50 P HA -0.031 nan 4.420 nan 0.000 0.267 50 P C 0.025 177.376 177.300 0.086 0.000 1.200 50 P CA 0.324 63.474 63.100 0.085 0.000 0.772 50 P CB 0.572 32.309 31.700 0.061 0.000 0.855 51 I N 1.757 122.368 120.570 0.069 0.000 2.761 51 I HA -0.050 4.119 4.170 -0.000 0.000 0.261 51 I C 0.395 176.533 176.117 0.037 0.000 1.198 51 I CA 0.719 62.053 61.300 0.056 0.000 1.482 51 I CB 0.202 38.234 38.000 0.052 0.000 1.100 51 I HN 0.144 nan 8.210 nan 0.000 0.445 52 L N 2.359 123.604 121.223 0.036 0.000 2.313 52 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 52 L C -0.627 176.242 176.870 -0.002 0.000 1.028 52 L CA -0.420 54.431 54.840 0.019 0.000 0.871 52 L CB 0.789 42.879 42.059 0.051 0.000 1.242 52 L HN -0.067 nan 8.230 nan 0.000 0.434 53 L N 3.931 125.130 121.223 -0.041 0.000 2.439 53 L HA 0.279 4.619 4.340 -0.000 0.000 0.269 53 L C 0.239 177.037 176.870 -0.119 0.000 1.179 53 L CA 0.115 54.901 54.840 -0.089 0.000 0.828 53 L CB 0.468 42.428 42.059 -0.164 0.000 1.106 53 L HN 0.562 nan 8.230 nan 0.000 0.467 54 E N 4.139 124.264 120.200 -0.126 0.000 2.207 54 E HA 0.480 4.829 4.350 -0.000 0.000 0.250 54 E C -1.089 175.413 176.600 -0.165 0.000 0.890 54 E CA -0.290 56.047 56.400 -0.105 0.000 0.749 54 E CB 1.466 31.139 29.700 -0.044 0.000 1.193 54 E HN 0.401 nan 8.360 nan 0.000 0.423 55 L N 1.408 122.510 121.223 -0.201 0.000 2.298 55 L HA 0.569 4.909 4.340 -0.000 0.000 0.268 55 L C 0.192 176.986 176.870 -0.125 0.000 1.010 55 L CA -0.995 53.703 54.840 -0.236 0.000 0.812 55 L CB 1.433 43.276 42.059 -0.360 0.000 1.331 55 L HN 0.364 nan 8.230 nan 0.000 0.450 56 E N -0.054 120.089 120.200 -0.095 0.000 2.277 56 E HA 0.651 5.001 4.350 -0.000 0.000 0.266 56 E C -1.044 175.525 176.600 -0.051 0.000 0.901 56 E CA -0.921 55.446 56.400 -0.054 0.000 0.782 56 E CB 2.357 32.040 29.700 -0.028 0.000 1.228 56 E HN 0.636 nan 8.360 nan 0.000 0.424 57 A N 2.388 125.179 122.820 -0.049 0.000 2.304 57 A HA 0.543 4.863 4.320 -0.000 0.000 0.271 57 A C -2.279 175.278 177.584 -0.044 0.000 1.091 57 A CA -1.238 50.765 52.037 -0.057 0.000 0.812 57 A CB -0.247 18.718 19.000 -0.058 0.000 1.056 57 A HN 0.328 nan 8.150 nan 0.000 0.489 58 P HA 0.491 nan 4.420 nan 0.000 0.269 58 P C -0.981 176.260 177.300 -0.098 0.000 1.215 58 P CA -0.043 63.009 63.100 -0.080 0.000 0.780 58 P CB 0.545 32.199 31.700 -0.077 0.000 0.898 59 L N 0.860 121.997 121.223 -0.143 0.000 2.672 59 L HA 0.436 4.776 4.340 -0.000 0.000 0.256 59 L C -1.783 174.929 176.870 -0.265 0.000 0.946 59 L CA -0.577 54.154 54.840 -0.181 0.000 0.889 59 L CB 1.955 43.938 42.059 -0.126 0.000 1.441 59 L HN 0.110 nan 8.230 nan 0.000 0.418 60 K N 4.632 124.792 120.400 -0.400 0.000 2.244 60 K HA 0.652 4.972 4.320 -0.000 0.000 0.260 60 K C -1.205 175.198 176.600 -0.329 0.000 0.951 60 K CA -0.267 55.753 56.287 -0.445 0.000 0.826 60 K CB 1.934 33.944 32.500 -0.817 0.000 1.108 60 K HN 0.584 nan 8.250 nan 0.000 0.433 61 I N 2.626 123.043 120.570 -0.255 0.000 2.389 61 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 61 I C -0.428 175.542 176.117 -0.245 0.000 0.999 61 I CA -0.820 60.343 61.300 -0.229 0.000 1.129 61 I CB 1.520 39.426 38.000 -0.156 0.000 1.288 61 I HN 0.377 nan 8.210 nan 0.000 0.444 62 C N 4.250 123.323 119.300 -0.379 0.000 2.435 62 C HA 0.801 5.261 4.460 -0.000 0.000 0.333 62 C C 1.113 175.978 174.990 -0.208 0.000 1.202 62 C CA -0.410 58.401 59.018 -0.345 0.000 1.830 62 C CB 1.095 28.462 27.740 -0.622 0.000 2.326 62 C HN 0.963 nan 8.230 nan 0.000 0.507 63 G N 0.681 109.384 108.800 -0.161 0.000 2.574 63 G HA2 0.430 4.390 3.960 -0.000 0.000 0.248 63 G HA3 0.430 4.390 3.960 -0.000 0.000 0.248 63 G C -0.864 173.873 174.900 -0.271 0.000 1.422 63 G CA -0.276 44.719 45.100 -0.175 0.000 1.051 63 G HN 0.743 nan 8.290 nan 0.000 0.560 64 D N -0.171 119.941 120.400 -0.481 0.000 2.525 64 D HA 0.077 4.717 4.640 -0.000 0.000 0.235 64 D C 0.996 176.911 176.300 -0.641 0.000 1.137 64 D CA 0.050 53.624 54.000 -0.710 0.000 0.868 64 D CB 1.253 41.432 40.800 -1.035 0.000 1.180 64 D HN 0.017 nan 8.370 nan 0.000 0.465 65 I N 0.952 121.236 120.570 -0.476 0.000 3.718 65 I HA -0.053 4.117 4.170 -0.000 0.000 0.297 65 I C 0.440 176.497 176.117 -0.099 0.000 1.220 65 I CA 0.247 61.422 61.300 -0.208 0.000 1.381 65 I CB -0.576 37.414 38.000 -0.016 0.000 1.238 65 I HN 0.476 nan 8.210 nan 0.000 0.448 66 H N 1.907 120.896 119.070 -0.135 0.000 2.506 66 H HA -0.178 4.378 4.556 -0.000 0.000 0.323 66 H C 1.572 176.933 175.328 0.054 0.000 1.076 66 H CA 0.875 56.891 56.048 -0.053 0.000 1.108 66 H CB -1.614 28.168 29.762 0.033 0.000 1.569 66 H HN 0.622 nan 8.280 nan 0.000 0.399 67 G N 0.731 109.613 108.800 0.138 0.000 2.175 67 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.265 67 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.265 67 G C 0.487 175.509 174.900 0.204 0.000 0.979 67 G CA 0.608 45.809 45.100 0.167 0.000 0.663 67 G HN 0.612 nan 8.290 nan 0.000 0.533 68 Q N -0.267 119.647 119.800 0.189 0.000 3.027 68 Q HA 0.339 4.679 4.340 -0.000 0.000 0.260 68 Q C 1.120 177.238 176.000 0.197 0.000 1.379 68 Q CA -0.714 55.209 55.803 0.200 0.000 1.038 68 Q CB 0.048 28.887 28.738 0.168 0.000 1.578 68 Q HN 0.549 nan 8.270 nan 0.000 0.571 69 Y N 0.869 121.223 120.300 0.090 0.000 2.114 69 Y HA -0.346 4.204 4.550 -0.000 0.000 0.282 69 Y C 1.041 176.892 175.900 -0.082 0.000 1.165 69 Y CA 1.852 59.944 58.100 -0.014 0.000 1.148 69 Y CB -0.033 38.387 38.460 -0.068 0.000 0.972 69 Y HN 0.469 nan 8.280 nan 0.000 0.504 70 Y N 0.142 120.439 120.300 -0.006 0.000 2.333 70 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 70 Y C 2.276 178.116 175.900 -0.101 0.000 1.144 70 Y CA 1.541 59.583 58.100 -0.097 0.000 1.228 70 Y CB -0.344 38.130 38.460 0.024 0.000 0.985 70 Y HN 0.183 nan 8.280 nan 0.000 0.542 71 D N -0.485 119.952 120.400 0.061 0.000 2.194 71 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 71 D C 2.158 178.401 176.300 -0.096 0.000 0.964 71 D CA 0.631 54.644 54.000 0.021 0.000 0.846 71 D CB -0.319 40.521 40.800 0.066 0.000 0.962 71 D HN 0.269 nan 8.370 nan 0.000 0.490 72 L N 0.924 122.050 121.223 -0.161 0.000 2.046 72 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 72 L C 2.102 178.727 176.870 -0.409 0.000 1.077 72 L CA 1.406 56.071 54.840 -0.292 0.000 0.747 72 L CB -0.616 41.306 42.059 -0.228 0.000 0.896 72 L HN -0.022 nan 8.230 nan 0.000 0.432 73 L N -0.876 120.133 121.223 -0.356 0.000 2.083 73 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 73 L C 2.797 179.535 176.870 -0.220 0.000 1.083 73 L CA 1.222 55.932 54.840 -0.216 0.000 0.752 73 L CB -0.572 41.335 42.059 -0.252 0.000 0.899 73 L HN 0.281 nan 8.230 nan 0.000 0.433 74 R N -0.032 120.332 120.500 -0.227 0.000 2.075 74 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 74 R C 2.322 178.375 176.300 -0.411 0.000 1.126 74 R CA 1.109 56.994 56.100 -0.357 0.000 0.963 74 R CB -0.358 29.872 30.300 -0.116 0.000 0.858 74 R HN 0.335 nan 8.270 nan 0.000 0.435 75 L N -0.315 120.764 121.223 -0.241 0.000 1.989 75 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 75 L C 2.308 179.071 176.870 -0.177 0.000 1.071 75 L CA 1.370 56.109 54.840 -0.168 0.000 0.749 75 L CB -0.491 41.418 42.059 -0.251 0.000 0.890 75 L HN 0.091 nan 8.230 nan 0.000 0.431 76 F N 0.303 120.021 119.950 -0.386 0.000 2.171 76 F HA -0.199 4.327 4.527 -0.000 0.000 0.300 76 F C 2.645 177.911 175.800 -0.889 0.000 1.090 76 F CA 1.328 58.881 58.000 -0.745 0.000 1.293 76 F CB -0.739 37.499 39.000 -1.271 0.000 1.013 76 F HN 0.210 nan 8.300 nan 0.000 0.486 77 E N -0.630 119.231 120.200 -0.564 0.000 2.051 77 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 77 E C 2.006 178.538 176.600 -0.113 0.000 0.991 77 E CA 1.554 57.797 56.400 -0.262 0.000 0.799 77 E CB -0.232 29.260 29.700 -0.347 0.000 0.748 77 E HN 0.388 nan 8.360 nan 0.000 0.449 78 Y N -0.847 119.475 120.300 0.037 0.000 2.475 78 Y HA 0.188 4.738 4.550 -0.000 0.000 0.289 78 Y C 2.255 178.187 175.900 0.053 0.000 1.121 78 Y CA 0.880 59.010 58.100 0.051 0.000 1.257 78 Y CB -0.377 38.108 38.460 0.041 0.000 1.026 78 Y HN 0.135 nan 8.280 nan 0.000 0.555 79 G N -1.152 107.762 108.800 0.189 0.000 2.796 79 G HA2 0.408 4.368 3.960 -0.000 0.000 0.210 79 G HA3 0.408 4.368 3.960 -0.000 0.000 0.210 79 G C 0.371 175.370 174.900 0.164 0.000 1.146 79 G CA 0.349 45.549 45.100 0.167 0.000 0.779 79 G HN 0.530 nan 8.290 nan 0.000 0.535 80 G N -0.536 108.364 108.800 0.165 0.000 3.367 80 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.686 80 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.686 80 G C -0.495 174.496 174.900 0.151 0.000 1.146 80 G CA -1.038 44.158 45.100 0.160 0.000 0.913 80 G HN 0.206 nan 8.290 nan 0.000 0.554 81 F N 2.722 122.690 119.950 0.030 0.000 2.518 81 F HA 0.382 4.909 4.527 -0.000 0.000 0.359 81 F C -1.101 174.501 175.800 -0.329 0.000 1.118 81 F CA -0.988 56.885 58.000 -0.213 0.000 1.287 81 F CB 0.717 39.624 39.000 -0.156 0.000 1.132 81 F HN 0.260 nan 8.300 nan 0.000 0.587 82 P HA -0.014 nan 4.420 nan 0.000 0.266 82 P C -2.127 174.808 177.300 -0.608 0.000 1.195 82 P CA -0.693 62.027 63.100 -0.633 0.000 0.768 82 P CB 0.206 31.162 31.700 -1.241 0.000 0.838 83 P HA 0.140 nan 4.420 nan 0.000 0.259 83 P C 0.508 177.657 177.300 -0.252 0.000 1.530 83 P CA 0.184 62.896 63.100 -0.645 0.000 1.022 83 P CB 0.337 31.474 31.700 -0.937 0.000 1.514 84 E N 0.021 120.136 120.200 -0.143 0.000 2.160 84 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 84 E C 0.297 176.880 176.600 -0.029 0.000 0.991 84 E CA 1.147 57.519 56.400 -0.047 0.000 0.810 84 E CB -0.016 29.695 29.700 0.019 0.000 0.742 84 E HN 0.222 nan 8.360 nan 0.000 0.466 85 S N -0.585 115.117 115.700 0.003 0.000 2.570 85 S HA 0.329 4.798 4.470 -0.000 0.000 0.286 85 S C -0.725 173.850 174.600 -0.041 0.000 1.099 85 S CA -0.904 57.252 58.200 -0.073 0.000 0.913 85 S CB 1.643 64.728 63.200 -0.190 0.000 1.085 85 S HN 0.103 nan 8.310 nan 0.000 0.480 86 N N 0.612 119.249 118.700 -0.106 0.000 2.529 86 N HA 0.388 5.128 4.740 -0.000 0.000 0.278 86 N C -1.622 173.821 175.510 -0.112 0.000 1.146 86 N CA 0.100 53.165 53.050 0.026 0.000 0.980 86 N CB 0.641 39.156 38.487 0.047 0.000 1.124 86 N HN 0.459 nan 8.380 nan 0.000 0.458 87 Y N 0.973 121.337 120.300 0.108 0.000 2.512 87 Y HA 0.473 5.023 4.550 -0.000 0.000 0.348 87 Y C -0.547 175.327 175.900 -0.045 0.000 0.990 87 Y CA -0.929 57.161 58.100 -0.018 0.000 1.033 87 Y CB 1.698 40.185 38.460 0.045 0.000 1.259 87 Y HN 0.318 nan 8.280 nan 0.000 0.461 88 L N 3.639 124.876 121.223 0.025 0.000 2.404 88 L HA 0.643 4.983 4.340 -0.000 0.000 0.272 88 L C -2.103 174.717 176.870 -0.084 0.000 0.980 88 L CA -0.569 54.304 54.840 0.054 0.000 0.836 88 L CB 0.472 42.530 42.059 -0.002 0.000 1.238 88 L HN 0.399 nan 8.230 nan 0.000 0.408 89 F N 4.712 124.666 119.950 0.007 0.000 2.425 89 F HA 0.459 4.985 4.527 -0.000 0.000 0.331 89 F C 0.885 176.721 175.800 0.060 0.000 1.085 89 F CA -0.507 57.535 58.000 0.069 0.000 1.028 89 F CB 1.679 40.793 39.000 0.190 0.000 1.177 89 F HN 0.370 nan 8.300 nan 0.000 0.487 90 L N 2.473 123.771 121.223 0.126 0.000 2.628 90 L HA 0.422 4.762 4.340 -0.000 0.000 0.229 90 L C 0.801 177.654 176.870 -0.029 0.000 1.137 90 L CA 0.125 54.987 54.840 0.037 0.000 0.909 90 L CB -0.854 41.198 42.059 -0.012 0.000 1.137 90 L HN 0.907 nan 8.230 nan 0.000 0.470 91 G N -0.346 108.270 108.800 -0.307 0.000 2.483 91 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.521 91 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.521 91 G C -0.754 173.398 174.900 -1.246 0.000 1.278 91 G CA -0.676 43.822 45.100 -1.004 0.000 0.965 91 G HN 0.149 nan 8.290 nan 0.000 0.504 92 D N -1.490 118.136 120.400 -1.290 0.000 2.828 92 D HA -0.146 4.493 4.640 -0.000 0.000 0.241 92 D C 0.745 176.407 176.300 -1.064 0.000 1.142 92 D CA 1.632 54.980 54.000 -1.086 0.000 0.755 92 D CB -1.138 39.071 40.800 -0.986 0.000 1.014 92 D HN 0.645 nan 8.370 nan 0.000 0.420 93 Y N -1.307 118.689 120.300 -0.507 0.000 2.397 93 Y HA 0.113 4.663 4.550 -0.000 0.000 0.292 93 Y C 1.784 177.490 175.900 -0.324 0.000 1.115 93 Y CA 0.528 58.399 58.100 -0.382 0.000 1.208 93 Y CB 0.002 38.257 38.460 -0.342 0.000 1.046 93 Y HN 0.251 nan 8.280 nan 0.000 0.552 94 V N -2.906 116.859 119.914 -0.248 0.000 3.193 94 V HA 0.625 4.745 4.120 -0.000 0.000 0.320 94 V C -0.654 175.508 176.094 0.113 0.000 1.112 94 V CA -1.291 60.899 62.300 -0.183 0.000 1.026 94 V CB 1.652 33.082 31.823 -0.656 0.000 1.128 94 V HN 0.215 nan 8.190 nan 0.000 0.452 95 D N -0.037 120.505 120.400 0.237 0.000 10.694 95 D HA -0.083 4.557 4.640 -0.000 0.000 0.343 95 D C 0.819 177.269 176.300 0.249 0.000 3.140 95 D CA 0.640 54.846 54.000 0.344 0.000 2.670 95 D CB -0.183 40.917 40.800 0.500 0.000 1.232 95 D HN 0.995 nan 8.370 nan 0.000 0.946 96 R N -1.525 119.093 120.500 0.198 0.000 1.247 96 R HA -0.209 4.131 4.340 -0.000 0.000 0.031 96 R C 1.202 177.566 176.300 0.105 0.000 0.958 96 R CA 2.300 58.453 56.100 0.089 0.000 1.979 96 R CB -2.045 28.227 30.300 -0.046 0.000 0.185 96 R HN 0.730 nan 8.270 nan 0.000 0.728 97 G N 0.787 109.687 108.800 0.165 0.000 2.716 97 G HA2 0.184 4.144 3.960 -0.000 0.000 0.251 97 G HA3 0.184 4.144 3.960 -0.000 0.000 0.251 97 G C 0.797 175.789 174.900 0.153 0.000 1.224 97 G CA 0.348 45.546 45.100 0.164 0.000 0.891 97 G HN 0.348 nan 8.290 nan 0.000 0.561 98 K N -0.945 119.546 120.400 0.151 0.000 2.356 98 K HA 0.058 4.378 4.320 -0.000 0.000 0.195 98 K C 0.898 177.593 176.600 0.159 0.000 1.037 98 K CA 0.641 57.012 56.287 0.140 0.000 1.014 98 K CB 0.477 33.053 32.500 0.127 0.000 0.815 98 K HN 0.418 nan 8.250 nan 0.000 0.507 99 Q N 0.071 119.982 119.800 0.184 0.000 2.719 99 Q HA 0.231 4.571 4.340 -0.000 0.000 0.376 99 Q C 0.004 176.086 176.000 0.136 0.000 0.856 99 Q CA -0.217 55.682 55.803 0.160 0.000 1.038 99 Q CB 1.487 30.338 28.738 0.189 0.000 1.418 99 Q HN 0.018 nan 8.270 nan 0.000 0.395 100 S N 0.209 116.015 115.700 0.176 0.000 2.382 100 S HA -0.114 4.355 4.470 -0.000 0.000 0.228 100 S C 1.684 176.366 174.600 0.137 0.000 1.027 100 S CA 1.023 59.314 58.200 0.151 0.000 0.991 100 S CB 0.095 63.434 63.200 0.232 0.000 0.823 100 S HN 0.483 nan 8.310 nan 0.000 0.469 101 L N 0.968 122.320 121.223 0.216 0.000 1.994 101 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 101 L C 2.558 179.440 176.870 0.020 0.000 1.071 101 L CA 1.346 56.300 54.840 0.189 0.000 0.745 101 L CB -0.532 41.669 42.059 0.236 0.000 0.892 101 L HN 0.201 nan 8.230 nan 0.000 0.431 102 E N -0.496 119.610 120.200 -0.156 0.000 2.077 102 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 102 E C 2.092 178.422 176.600 -0.450 0.000 0.989 102 E CA 1.774 57.850 56.400 -0.539 0.000 0.800 102 E CB -0.394 28.579 29.700 -1.212 0.000 0.746 102 E HN 0.375 nan 8.360 nan 0.000 0.452 103 T N 0.909 115.365 114.554 -0.164 0.000 2.595 103 T HA -0.191 4.159 4.350 -0.000 0.000 0.264 103 T C 1.878 176.585 174.700 0.010 0.000 1.058 103 T CA 1.383 63.547 62.100 0.107 0.000 1.166 103 T CB -0.418 68.525 68.868 0.125 0.000 0.863 103 T HN 0.078 nan 8.240 nan 0.000 0.415 104 I N 0.699 121.256 120.570 -0.022 0.000 2.286 104 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 104 I C 2.384 178.532 176.117 0.051 0.000 1.115 104 I CA 0.768 62.056 61.300 -0.021 0.000 1.392 104 I CB -0.529 37.473 38.000 0.003 0.000 1.065 104 I HN 0.326 nan 8.210 nan 0.000 0.418 105 C N -0.305 119.031 119.300 0.061 0.000 2.429 105 C HA -0.098 4.361 4.460 -0.000 0.000 0.277 105 C C 2.647 177.594 174.990 -0.072 0.000 1.262 105 C CA 0.808 59.844 59.018 0.030 0.000 1.733 105 C CB -1.247 26.497 27.740 0.008 0.000 2.010 105 C HN 0.617 nan 8.230 nan 0.000 0.483 106 L N 0.551 121.727 121.223 -0.077 0.000 2.093 106 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 106 L C 2.247 179.000 176.870 -0.196 0.000 1.085 106 L CA 1.781 56.529 54.840 -0.154 0.000 0.755 106 L CB -0.668 41.437 42.059 0.077 0.000 0.904 106 L HN 0.299 nan 8.230 nan 0.000 0.435 107 L N -1.399 119.788 121.223 -0.060 0.000 2.056 107 L HA -0.211 4.128 4.340 -0.000 0.000 0.207 107 L C 2.490 179.375 176.870 0.024 0.000 1.078 107 L CA 1.148 55.990 54.840 0.004 0.000 0.749 107 L CB -0.614 41.298 42.059 -0.244 0.000 0.901 107 L HN 0.278 nan 8.230 nan 0.000 0.433 108 L N -0.324 120.893 121.223 -0.010 0.000 2.093 108 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 108 L C 2.924 179.731 176.870 -0.106 0.000 1.085 108 L CA 1.050 55.896 54.840 0.010 0.000 0.755 108 L CB -0.782 41.306 42.059 0.048 0.000 0.904 108 L HN 0.243 nan 8.230 nan 0.000 0.435 109 A N -0.473 122.235 122.820 -0.186 0.000 1.877 109 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 109 A C 2.071 179.469 177.584 -0.311 0.000 1.186 109 A CA 1.553 53.425 52.037 -0.274 0.000 0.620 109 A CB -0.832 17.956 19.000 -0.353 0.000 0.822 109 A HN 0.325 nan 8.150 nan 0.000 0.443 110 Y N -0.034 120.011 120.300 -0.426 0.000 2.224 110 Y HA -0.136 4.413 4.550 -0.000 0.000 0.289 110 Y C 2.374 177.942 175.900 -0.553 0.000 1.146 110 Y CA 1.589 59.273 58.100 -0.693 0.000 1.182 110 Y CB -0.489 37.114 38.460 -1.429 0.000 0.983 110 Y HN 0.332 nan 8.280 nan 0.000 0.524 111 K N 0.802 121.130 120.400 -0.119 0.000 2.057 111 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 111 K C 1.781 178.325 176.600 -0.094 0.000 1.049 111 K CA 1.495 57.836 56.287 0.090 0.000 0.931 111 K CB -0.698 31.901 32.500 0.165 0.000 0.714 111 K HN 0.336 nan 8.250 nan 0.000 0.440 112 I N 0.124 120.589 120.570 -0.174 0.000 2.286 112 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 112 I C 2.433 178.403 176.117 -0.245 0.000 1.104 112 I CA 1.113 62.289 61.300 -0.206 0.000 1.397 112 I CB -0.191 37.685 38.000 -0.208 0.000 1.072 112 I HN 0.169 nan 8.210 nan 0.000 0.417 113 K N 0.469 120.651 120.400 -0.363 0.000 2.155 113 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 113 K C -0.144 176.031 176.600 -0.710 0.000 1.052 113 K CA 1.140 57.059 56.287 -0.613 0.000 0.948 113 K CB 0.274 32.241 32.500 -0.890 0.000 0.728 113 K HN 0.236 nan 8.250 nan 0.000 0.448 114 Y N 0.083 120.339 120.300 -0.074 0.000 2.470 114 Y HA 0.256 4.806 4.550 -0.000 0.000 0.352 114 Y C -2.097 173.761 175.900 -0.070 0.000 0.967 114 Y CA -2.592 55.474 58.100 -0.056 0.000 1.121 114 Y CB 1.094 39.521 38.460 -0.055 0.000 1.149 114 Y HN 0.076 nan 8.280 nan 0.000 0.641 115 P HA -0.177 nan 4.420 nan 0.000 0.221 115 P C 0.440 177.660 177.300 -0.133 0.000 1.145 115 P CA 1.645 64.702 63.100 -0.072 0.000 0.795 115 P CB 0.607 32.282 31.700 -0.043 0.000 0.775 116 E N -1.063 119.138 120.200 0.001 0.000 2.481 116 E HA 0.124 4.474 4.350 -0.000 0.000 0.198 116 E C 0.895 177.630 176.600 0.225 0.000 1.027 116 E CA 0.082 56.578 56.400 0.161 0.000 0.900 116 E CB 0.052 29.859 29.700 0.177 0.000 0.993 116 E HN 0.458 nan 8.360 nan 0.000 0.482 117 N N -0.202 118.527 118.700 0.049 0.000 2.160 117 N HA 0.101 4.841 4.740 -0.000 0.000 0.226 117 N C -0.937 174.685 175.510 0.186 0.000 1.256 117 N CA -0.007 53.152 53.050 0.183 0.000 0.890 117 N CB 1.204 39.764 38.487 0.121 0.000 1.116 117 N HN -0.032 nan 8.380 nan 0.000 0.517 118 F N 0.993 120.710 119.950 -0.388 0.000 2.573 118 F HA 0.481 5.007 4.527 -0.000 0.000 0.316 118 F C -1.800 173.652 175.800 -0.580 0.000 1.148 118 F CA -0.786 57.119 58.000 -0.158 0.000 0.940 118 F CB 0.977 39.989 39.000 0.021 0.000 1.214 118 F HN -0.264 nan 8.300 nan 0.000 0.448 119 F N 5.857 125.779 119.950 -0.048 0.000 2.565 119 F HA 0.729 5.256 4.527 -0.000 0.000 0.313 119 F C -1.192 174.632 175.800 0.040 0.000 1.091 119 F CA -0.938 57.107 58.000 0.075 0.000 0.915 119 F CB 2.117 41.162 39.000 0.075 0.000 1.208 119 F HN 0.173 nan 8.300 nan 0.000 0.453 120 L N 3.914 125.308 121.223 0.285 0.000 2.410 120 L HA 0.611 4.950 4.340 -0.000 0.000 0.270 120 L C -0.918 176.033 176.870 0.135 0.000 0.983 120 L CA -0.612 54.357 54.840 0.216 0.000 0.822 120 L CB 2.062 44.174 42.059 0.089 0.000 1.285 120 L HN 0.494 nan 8.230 nan 0.000 0.409 121 L N 1.964 123.278 121.223 0.152 0.000 2.358 121 L HA 0.588 4.928 4.340 -0.000 0.000 0.268 121 L C 0.143 176.981 176.870 -0.053 0.000 1.032 121 L CA -0.817 54.030 54.840 0.011 0.000 0.805 121 L CB 1.843 43.894 42.059 -0.013 0.000 1.253 121 L HN 0.590 nan 8.230 nan 0.000 0.452 122 R N -0.067 120.350 120.500 -0.138 0.000 2.357 122 R HA 0.475 4.815 4.340 -0.000 0.000 0.296 122 R C -0.212 175.874 176.300 -0.357 0.000 1.052 122 R CA -0.152 55.810 56.100 -0.230 0.000 0.988 122 R CB 1.212 31.409 30.300 -0.171 0.000 1.025 122 R HN 0.813 nan 8.270 nan 0.000 0.469 123 G N 1.373 109.810 108.800 -0.605 0.000 2.552 123 G HA2 0.039 3.999 3.960 -0.000 0.000 0.324 123 G HA3 0.039 3.999 3.960 -0.000 0.000 0.324 123 G C 0.442 174.907 174.900 -0.724 0.000 1.217 123 G CA -0.729 43.751 45.100 -1.034 0.000 0.989 123 G HN 0.817 nan 8.290 nan 0.000 0.490 124 N N -0.957 117.267 118.700 -0.792 0.000 2.453 124 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 124 N C 1.010 176.260 175.510 -0.432 0.000 1.041 124 N CA 1.088 53.740 53.050 -0.663 0.000 0.900 124 N CB -0.320 37.328 38.487 -1.398 0.000 0.961 124 N HN 0.675 nan 8.380 nan 0.000 0.443 125 H N -0.330 118.476 119.070 -0.441 0.000 2.548 125 H HA 0.152 4.708 4.556 -0.000 0.000 0.265 125 H C -0.001 175.181 175.328 -0.242 0.000 0.969 125 H CA 0.191 56.098 56.048 -0.235 0.000 1.155 125 H CB 0.522 30.189 29.762 -0.159 0.000 1.394 125 H HN 0.265 nan 8.280 nan 0.000 0.570 126 E N 1.060 121.070 120.200 -0.317 0.000 2.325 126 E HA 0.134 4.484 4.350 -0.000 0.000 0.295 126 E C -1.051 175.528 176.600 -0.035 0.000 1.461 126 E CA -0.116 56.005 56.400 -0.465 0.000 1.698 126 E CB 0.037 29.269 29.700 -0.781 0.000 1.496 126 E HN 0.186 nan 8.360 nan 0.000 0.474 127 C N -0.112 119.259 119.300 0.118 0.000 2.642 127 C HA 0.633 5.093 4.460 -0.000 0.000 0.344 127 C C 1.664 176.815 174.990 0.269 0.000 1.110 127 C CA -0.263 58.862 59.018 0.178 0.000 1.298 127 C CB 0.519 28.339 27.740 0.133 0.000 1.827 127 C HN 0.590 nan 8.230 nan 0.000 0.467 128 A N 3.276 126.244 122.820 0.246 0.000 1.948 128 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 128 A C 2.402 180.237 177.584 0.419 0.000 1.177 128 A CA 2.618 54.850 52.037 0.325 0.000 0.636 128 A CB -0.759 18.271 19.000 0.049 0.000 0.815 128 A HN 1.362 nan 8.150 nan 0.000 0.449 129 S N -0.539 115.325 115.700 0.273 0.000 2.353 129 S HA -0.152 4.318 4.470 -0.000 0.000 0.222 129 S C 1.904 176.659 174.600 0.258 0.000 1.035 129 S CA 1.686 60.024 58.200 0.230 0.000 1.025 129 S CB -0.386 62.919 63.200 0.175 0.000 0.902 129 S HN 0.391 nan 8.310 nan 0.000 0.440 130 I N 3.096 123.828 120.570 0.270 0.000 2.193 130 I HA -0.100 4.070 4.170 -0.000 0.000 0.240 130 I C 2.042 178.387 176.117 0.380 0.000 1.084 130 I CA 1.642 63.109 61.300 0.279 0.000 1.365 130 I CB -2.069 35.959 38.000 0.046 0.000 1.064 130 I HN 0.572 nan 8.210 nan 0.000 0.410 131 N N 1.267 120.218 118.700 0.419 0.000 2.520 131 N HA -0.212 4.528 4.740 -0.000 0.000 0.185 131 N C 1.682 177.508 175.510 0.526 0.000 1.068 131 N CA 0.688 54.074 53.050 0.559 0.000 0.911 131 N CB -0.501 38.402 38.487 0.693 0.000 0.961 131 N HN 0.161 nan 8.380 nan 0.000 0.446 132 R N 0.485 121.231 120.500 0.410 0.000 2.090 132 R HA 0.146 4.486 4.340 -0.000 0.000 0.228 132 R C 1.397 177.686 176.300 -0.019 0.000 1.110 132 R CA 1.123 57.257 56.100 0.056 0.000 0.973 132 R CB -0.240 30.047 30.300 -0.022 0.000 0.869 132 R HN 0.250 nan 8.270 nan 0.000 0.440 133 I N -0.726 119.879 120.570 0.057 0.000 2.731 133 I HA -0.060 4.110 4.170 -0.000 0.000 0.260 133 I C 0.910 176.910 176.117 -0.194 0.000 1.138 133 I CA 0.882 62.114 61.300 -0.113 0.000 1.461 133 I CB -0.721 37.153 38.000 -0.210 0.000 1.128 133 I HN 0.097 nan 8.210 nan 0.000 0.438 134 Y N 1.026 121.421 120.300 0.158 0.000 2.495 134 Y HA 0.394 4.943 4.550 -0.000 0.000 0.293 134 Y C 1.755 177.774 175.900 0.198 0.000 1.186 134 Y CA 0.552 58.762 58.100 0.183 0.000 1.266 134 Y CB 0.119 38.732 38.460 0.256 0.000 1.101 134 Y HN 0.311 nan 8.280 nan 0.000 0.517 135 G N -0.921 108.042 108.800 0.271 0.000 2.796 135 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.198 135 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.198 135 G C 0.965 176.042 174.900 0.295 0.000 1.062 135 G CA 0.105 45.353 45.100 0.247 0.000 0.752 135 G HN 0.227 nan 8.290 nan 0.000 0.487 136 F N 1.294 121.372 119.950 0.215 0.000 2.126 136 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 136 F C 2.265 178.139 175.800 0.125 0.000 1.096 136 F CA 1.992 60.116 58.000 0.206 0.000 1.255 136 F CB -0.603 38.589 39.000 0.320 0.000 0.997 136 F HN 0.342 nan 8.300 nan 0.000 0.479 137 Y N 1.154 121.368 120.300 -0.143 0.000 2.165 137 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 137 Y C 2.282 177.914 175.900 -0.447 0.000 1.155 137 Y CA 2.236 59.893 58.100 -0.738 0.000 1.164 137 Y CB -0.685 37.220 38.460 -0.925 0.000 0.978 137 Y HN 0.054 nan 8.280 nan 0.000 0.513 138 D N 0.109 120.425 120.400 -0.140 0.000 2.117 138 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 138 D C 2.015 178.205 176.300 -0.184 0.000 0.987 138 D CA 1.612 55.518 54.000 -0.156 0.000 0.829 138 D CB -0.332 40.463 40.800 -0.009 0.000 0.961 138 D HN 0.606 nan 8.370 nan 0.000 0.460 139 E N -0.001 120.129 120.200 -0.118 0.000 2.077 139 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 139 E C 2.128 178.646 176.600 -0.137 0.000 0.989 139 E CA 0.891 57.247 56.400 -0.072 0.000 0.800 139 E CB 0.088 29.816 29.700 0.047 0.000 0.746 139 E HN 0.169 nan 8.360 nan 0.000 0.452 140 C N 0.754 119.870 119.300 -0.306 0.000 2.436 140 C HA -0.103 4.356 4.460 -0.000 0.000 0.277 140 C C 2.646 177.542 174.990 -0.158 0.000 1.241 140 C CA 1.056 59.951 59.018 -0.206 0.000 1.721 140 C CB -0.757 26.803 27.740 -0.300 0.000 2.043 140 C HN 0.484 nan 8.230 nan 0.000 0.472 141 K N 0.597 120.772 120.400 -0.375 0.000 2.063 141 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 141 K C 2.396 178.880 176.600 -0.193 0.000 1.048 141 K CA 1.478 57.559 56.287 -0.344 0.000 0.928 141 K CB -0.277 31.881 32.500 -0.571 0.000 0.713 141 K HN 0.433 nan 8.250 nan 0.000 0.442 142 R N 0.386 120.782 120.500 -0.173 0.000 2.062 142 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 142 R C 2.066 178.286 176.300 -0.133 0.000 1.136 142 R CA 1.464 57.490 56.100 -0.124 0.000 0.948 142 R CB 0.030 30.273 30.300 -0.095 0.000 0.845 142 R HN 0.142 nan 8.270 nan 0.000 0.430 143 R N -1.841 118.579 120.500 -0.134 0.000 2.246 143 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 143 R C 0.343 176.264 176.300 -0.632 0.000 0.984 143 R CA 0.702 56.626 56.100 -0.293 0.000 1.015 143 R CB 0.385 30.569 30.300 -0.193 0.000 0.930 143 R HN 0.242 nan 8.270 nan 0.000 0.475 144 Y N -0.735 119.530 120.300 -0.058 0.000 2.284 144 Y HA 0.212 4.761 4.550 -0.000 0.000 0.134 144 Y C -0.507 175.357 175.900 -0.060 0.000 2.010 144 Y CA -0.970 57.105 58.100 -0.041 0.000 1.502 144 Y CB 0.315 38.769 38.460 -0.011 0.000 1.305 144 Y HN -0.059 nan 8.280 nan 0.000 0.280 145 N N -0.628 118.159 118.700 0.146 0.000 2.825 145 N HA 0.283 5.022 4.740 -0.000 0.000 0.253 145 N C -0.352 175.181 175.510 0.038 0.000 1.426 145 N CA -0.452 52.621 53.050 0.039 0.000 0.851 145 N CB 0.755 39.268 38.487 0.044 0.000 1.470 145 N HN 0.365 nan 8.380 nan 0.000 0.517 146 I N -2.767 117.810 120.570 0.011 0.000 2.756 146 I HA 0.034 4.204 4.170 -0.000 0.000 0.262 146 I C 1.865 178.129 176.117 0.244 0.000 1.225 146 I CA 1.014 62.381 61.300 0.112 0.000 1.472 146 I CB -0.266 37.803 38.000 0.115 0.000 1.094 146 I HN 0.710 nan 8.210 nan 0.000 0.454 147 K N 0.943 121.424 120.400 0.135 0.000 2.057 147 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 147 K C 2.120 178.757 176.600 0.062 0.000 1.050 147 K CA 1.564 57.906 56.287 0.093 0.000 0.935 147 K CB -0.231 32.297 32.500 0.047 0.000 0.715 147 K HN 0.378 nan 8.250 nan 0.000 0.439 148 L N 0.506 121.763 121.223 0.057 0.000 2.141 148 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 148 L C 1.922 178.855 176.870 0.105 0.000 1.094 148 L CA 1.506 56.333 54.840 -0.021 0.000 0.763 148 L CB -0.557 41.469 42.059 -0.054 0.000 0.908 148 L HN 0.421 nan 8.230 nan 0.000 0.437 149 W N 0.649 121.976 121.300 0.044 0.000 2.358 149 W HA -0.249 4.411 4.660 -0.000 0.000 0.303 149 W C 2.532 179.138 176.519 0.145 0.000 1.208 149 W CA 2.012 59.426 57.345 0.115 0.000 1.274 149 W CB -0.189 29.288 29.460 0.027 0.000 1.138 149 W HN 0.079 nan 8.180 nan 0.000 0.515 150 K N -0.010 120.356 120.400 -0.057 0.000 2.097 150 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 150 K C 1.944 178.416 176.600 -0.214 0.000 1.050 150 K CA 2.440 58.577 56.287 -0.250 0.000 0.938 150 K CB -0.943 31.516 32.500 -0.069 0.000 0.718 150 K HN 0.106 nan 8.250 nan 0.000 0.442 151 T N 0.531 114.987 114.554 -0.164 0.000 2.684 151 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 151 T C 1.462 175.987 174.700 -0.292 0.000 1.036 151 T CA 1.561 63.525 62.100 -0.227 0.000 1.148 151 T CB -0.418 68.278 68.868 -0.287 0.000 0.863 151 T HN 0.109 nan 8.240 nan 0.000 0.436 152 F N 1.790 121.551 119.950 -0.314 0.000 2.134 152 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 152 F C 2.817 178.102 175.800 -0.858 0.000 1.097 152 F CA 1.034 58.696 58.000 -0.562 0.000 1.264 152 F CB -1.244 37.539 39.000 -0.361 0.000 1.001 152 F HN 0.111 nan 8.300 nan 0.000 0.479 153 T N -0.611 113.702 114.554 -0.402 0.000 2.746 153 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 153 T C 1.480 176.099 174.700 -0.136 0.000 1.039 153 T CA 1.687 63.611 62.100 -0.292 0.000 1.142 153 T CB -0.384 68.239 68.868 -0.409 0.000 0.866 153 T HN 0.145 nan 8.240 nan 0.000 0.444 154 D N 0.372 120.687 120.400 -0.142 0.000 2.149 154 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 154 D C 2.294 178.598 176.300 0.006 0.000 0.990 154 D CA 0.673 54.638 54.000 -0.059 0.000 0.839 154 D CB -0.688 40.068 40.800 -0.072 0.000 0.948 154 D HN 0.389 nan 8.370 nan 0.000 0.460 155 C N 0.153 119.440 119.300 -0.022 0.000 2.476 155 C HA -0.121 4.339 4.460 -0.000 0.000 0.278 155 C C 2.570 177.737 174.990 0.295 0.000 1.274 155 C CA 0.147 59.242 59.018 0.127 0.000 1.713 155 C CB -1.414 26.371 27.740 0.075 0.000 2.039 155 C HN 0.129 nan 8.230 nan 0.000 0.484 156 F N 2.077 122.103 119.950 0.127 0.000 2.171 156 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 156 F C 2.178 177.983 175.800 0.009 0.000 1.090 156 F CA 1.404 59.438 58.000 0.056 0.000 1.293 156 F CB -1.532 37.503 39.000 0.058 0.000 1.013 156 F HN 0.302 nan 8.300 nan 0.000 0.486 157 N N -0.902 117.928 118.700 0.216 0.000 2.519 157 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 157 N C 1.367 176.936 175.510 0.098 0.000 1.062 157 N CA 0.839 53.962 53.050 0.121 0.000 0.910 157 N CB -0.509 38.027 38.487 0.082 0.000 0.958 157 N HN 0.226 nan 8.380 nan 0.000 0.445 158 C N -0.128 119.247 119.300 0.125 0.000 3.183 158 C HA 0.360 4.820 4.460 -0.000 0.000 0.285 158 C C 0.934 175.939 174.990 0.026 0.000 1.313 158 C CA -0.925 58.172 59.018 0.132 0.000 1.711 158 C CB -0.865 27.016 27.740 0.235 0.000 2.135 158 C HN 0.245 nan 8.230 nan 0.000 0.651 159 L N 2.350 123.476 121.223 -0.162 0.000 2.461 159 L HA 0.210 4.549 4.340 -0.000 0.000 0.272 159 L C -2.071 174.680 176.870 -0.200 0.000 1.197 159 L CA -1.070 53.490 54.840 -0.465 0.000 0.836 159 L CB 0.207 42.024 42.059 -0.403 0.000 1.105 159 L HN -0.086 nan 8.230 nan 0.000 0.477 160 P HA 0.022 nan 4.420 nan 0.000 0.270 160 P C 0.270 177.538 177.300 -0.054 0.000 1.223 160 P CA -0.195 62.882 63.100 -0.038 0.000 0.785 160 P CB 0.667 32.380 31.700 0.021 0.000 0.923 161 I N -0.201 120.352 120.570 -0.028 0.000 3.526 161 I HA 0.286 4.456 4.170 -0.000 0.000 0.294 161 I C 0.994 177.075 176.117 -0.061 0.000 1.229 161 I CA 0.564 61.845 61.300 -0.033 0.000 1.408 161 I CB -0.847 37.156 38.000 0.004 0.000 1.127 161 I HN 0.313 nan 8.210 nan 0.000 0.439 162 A N 0.298 123.067 122.820 -0.085 0.000 2.581 162 A HA 0.890 5.210 4.320 -0.000 0.000 0.290 162 A C -1.522 175.936 177.584 -0.210 0.000 1.119 162 A CA 0.016 51.925 52.037 -0.214 0.000 0.670 162 A CB 1.537 20.378 19.000 -0.265 0.000 1.280 162 A HN 0.117 nan 8.150 nan 0.000 0.425 163 A N -0.211 122.407 122.820 -0.336 0.000 2.594 163 A HA 0.771 5.090 4.320 -0.000 0.000 0.295 163 A C -1.485 175.943 177.584 -0.260 0.000 1.071 163 A CA -0.305 51.588 52.037 -0.241 0.000 0.685 163 A CB 0.916 19.791 19.000 -0.208 0.000 1.285 163 A HN 0.956 nan 8.150 nan 0.000 0.405 164 I N 1.551 122.042 120.570 -0.132 0.000 2.466 164 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 164 I C -0.840 175.241 176.117 -0.060 0.000 1.026 164 I CA -0.985 60.290 61.300 -0.042 0.000 1.078 164 I CB 2.093 40.131 38.000 0.064 0.000 1.249 164 I HN 0.337 nan 8.210 nan 0.000 0.429 165 V N 5.139 125.025 119.914 -0.046 0.000 2.383 165 V HA 0.203 4.323 4.120 -0.000 0.000 0.275 165 V C 0.138 176.218 176.094 -0.024 0.000 1.036 165 V CA -0.357 61.909 62.300 -0.057 0.000 0.889 165 V CB 1.062 32.846 31.823 -0.065 0.000 0.985 165 V HN 0.820 nan 8.190 nan 0.000 0.459 166 D N 3.459 123.842 120.400 -0.030 0.000 2.792 166 D HA -0.226 4.413 4.640 -0.000 0.000 0.231 166 D C 0.975 177.277 176.300 0.003 0.000 1.160 166 D CA 1.402 55.394 54.000 -0.015 0.000 0.697 166 D CB -0.737 40.053 40.800 -0.016 0.000 1.070 166 D HN 1.027 nan 8.370 nan 0.000 0.426 167 E N -2.581 117.626 120.200 0.011 0.000 3.253 167 E HA -0.332 4.018 4.350 -0.000 0.000 0.284 167 E C 1.113 177.740 176.600 0.044 0.000 0.958 167 E CA 1.174 57.592 56.400 0.029 0.000 0.917 167 E CB -0.335 29.376 29.700 0.019 0.000 1.466 167 E HN 0.302 nan 8.360 nan 0.000 0.455 168 K N -0.606 119.822 120.400 0.048 0.000 2.474 168 K HA 0.315 4.634 4.320 -0.000 0.000 0.202 168 K C 0.665 177.323 176.600 0.098 0.000 1.248 168 K CA 0.365 56.690 56.287 0.063 0.000 0.946 168 K CB 1.005 33.529 32.500 0.041 0.000 1.102 168 K HN 0.140 nan 8.250 nan 0.000 0.541 169 I N 1.704 122.328 120.570 0.090 0.000 2.355 169 I HA 0.247 4.417 4.170 -0.000 0.000 0.288 169 I C -0.757 175.447 176.117 0.144 0.000 0.999 169 I CA -1.045 60.323 61.300 0.113 0.000 1.163 169 I CB 1.031 39.061 38.000 0.050 0.000 1.316 169 I HN -0.171 nan 8.210 nan 0.000 0.454 170 F N 7.109 127.109 119.950 0.085 0.000 2.411 170 F HA 0.464 4.991 4.527 -0.000 0.000 0.355 170 F C -0.185 175.646 175.800 0.051 0.000 1.117 170 F CA -0.411 57.642 58.000 0.088 0.000 1.139 170 F CB 0.553 39.670 39.000 0.196 0.000 1.120 170 F HN 0.400 nan 8.300 nan 0.000 0.493 171 C N 5.471 124.410 119.300 -0.601 0.000 2.417 171 C HA 0.800 5.260 4.460 -0.000 0.000 0.324 171 C C -0.413 174.237 174.990 -0.566 0.000 1.240 171 C CA -1.018 57.752 59.018 -0.412 0.000 1.632 171 C CB -0.192 27.403 27.740 -0.241 0.000 2.241 171 C HN 1.099 nan 8.230 nan 0.000 0.499 172 C N 1.160 120.282 119.300 -0.296 0.000 3.312 172 C HA 0.554 5.014 4.460 -0.000 0.000 0.332 172 C C 0.970 175.905 174.990 -0.092 0.000 1.340 172 C CA -0.505 58.399 59.018 -0.190 0.000 1.265 172 C CB 0.449 28.117 27.740 -0.120 0.000 1.563 172 C HN 1.024 nan 8.230 nan 0.000 0.471 173 H N 0.973 119.952 119.070 -0.150 0.000 2.284 173 H HA 0.202 4.758 4.556 -0.000 0.000 0.304 173 H C 1.748 176.973 175.328 -0.172 0.000 1.069 173 H CA 3.225 59.165 56.048 -0.181 0.000 1.327 173 H CB -0.257 29.345 29.762 -0.267 0.000 1.387 173 H HN 0.922 nan 8.280 nan 0.000 0.498 174 G N -1.486 107.156 108.800 -0.263 0.000 2.648 174 G HA2 0.410 4.369 3.960 -0.000 0.000 0.217 174 G HA3 0.410 4.369 3.960 -0.000 0.000 0.217 174 G C 0.486 175.407 174.900 0.035 0.000 1.386 174 G CA 0.461 45.392 45.100 -0.282 0.000 0.920 174 G HN 0.792 nan 8.290 nan 0.000 0.540 175 G N -1.577 107.301 108.800 0.130 0.000 2.435 175 G HA2 0.417 4.377 3.960 -0.000 0.000 0.296 175 G HA3 0.417 4.377 3.960 -0.000 0.000 0.296 175 G C -1.011 173.858 174.900 -0.051 0.000 1.240 175 G CA -0.794 44.415 45.100 0.183 0.000 0.872 175 G HN 0.386 nan 8.290 nan 0.000 0.480 176 L N 0.488 121.384 121.223 -0.544 0.000 2.476 176 L HA 0.565 4.905 4.340 -0.000 0.000 0.255 176 L C 0.743 177.572 176.870 -0.068 0.000 1.218 176 L CA -0.193 54.316 54.840 -0.552 0.000 0.819 176 L CB 1.250 42.717 42.059 -0.988 0.000 1.119 176 L HN 0.521 nan 8.230 nan 0.000 0.485 177 S N 0.150 115.830 115.700 -0.034 0.000 2.536 177 S HA 0.475 4.944 4.470 -0.000 0.000 0.287 177 S C -2.000 172.325 174.600 -0.457 0.000 1.101 177 S CA -1.391 56.717 58.200 -0.153 0.000 0.950 177 S CB 1.933 65.091 63.200 -0.070 0.000 1.056 177 S HN 0.392 nan 8.310 nan 0.000 0.481 178 P HA 0.048 nan 4.420 nan 0.000 0.230 178 P C 0.051 177.080 177.300 -0.452 0.000 1.158 178 P CA 0.789 63.198 63.100 -1.151 0.000 0.769 178 P CB 0.102 30.798 31.700 -1.674 0.000 0.807 179 D N -0.673 119.549 120.400 -0.297 0.000 2.350 179 D HA 0.050 4.690 4.640 -0.000 0.000 0.213 179 D C 0.596 176.866 176.300 -0.049 0.000 1.031 179 D CA 0.089 54.009 54.000 -0.134 0.000 0.861 179 D CB 0.004 40.753 40.800 -0.085 0.000 0.926 179 D HN 0.154 nan 8.370 nan 0.000 0.520 180 L N 1.608 122.813 121.223 -0.030 0.000 2.312 180 L HA 0.168 4.508 4.340 -0.000 0.000 0.287 180 L C 0.706 177.657 176.870 0.136 0.000 1.091 180 L CA 0.337 55.205 54.840 0.047 0.000 0.846 180 L CB 0.830 42.906 42.059 0.028 0.000 1.219 180 L HN -0.265 nan 8.230 nan 0.000 0.439 181 Q N 1.521 121.390 119.800 0.115 0.000 2.391 181 Q HA 0.319 4.659 4.340 -0.000 0.000 0.243 181 Q C 0.130 176.243 176.000 0.189 0.000 0.874 181 Q CA 0.211 56.101 55.803 0.145 0.000 0.950 181 Q CB 0.771 29.551 28.738 0.070 0.000 1.103 181 Q HN 0.637 nan 8.270 nan 0.000 0.544 182 S N -1.011 114.770 115.700 0.134 0.000 2.546 182 S HA 0.340 4.810 4.470 -0.000 0.000 0.274 182 S C 0.299 174.934 174.600 0.058 0.000 1.121 182 S CA -0.574 57.702 58.200 0.125 0.000 0.887 182 S CB 0.924 64.171 63.200 0.078 0.000 1.094 182 S HN 0.021 nan 8.310 nan 0.000 0.474 183 M N 2.130 121.747 119.600 0.029 0.000 2.296 183 M HA 0.008 4.488 4.480 -0.000 0.000 0.265 183 M C 1.726 178.060 176.300 0.056 0.000 1.064 183 M CA 1.268 56.585 55.300 0.028 0.000 1.109 183 M CB -1.551 31.067 32.600 0.029 0.000 1.396 183 M HN 0.817 nan 8.290 nan 0.000 0.430 184 E N 0.815 121.045 120.200 0.051 0.000 2.209 184 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 184 E C 1.903 178.531 176.600 0.047 0.000 0.993 184 E CA 1.348 57.776 56.400 0.046 0.000 0.819 184 E CB -0.108 29.615 29.700 0.039 0.000 0.745 184 E HN 0.555 nan 8.360 nan 0.000 0.477 185 Q N -0.515 119.314 119.800 0.049 0.000 2.170 185 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 185 Q C 2.171 178.203 176.000 0.053 0.000 0.976 185 Q CA 1.400 57.230 55.803 0.046 0.000 0.858 185 Q CB -0.065 28.700 28.738 0.044 0.000 0.907 185 Q HN 0.418 nan 8.270 nan 0.000 0.433 186 I N 0.154 120.764 120.570 0.068 0.000 2.233 186 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 186 I C 2.259 178.415 176.117 0.065 0.000 1.093 186 I CA 0.926 62.274 61.300 0.079 0.000 1.380 186 I CB -0.246 37.825 38.000 0.118 0.000 1.067 186 I HN 0.118 nan 8.210 nan 0.000 0.413 187 R N 0.828 121.365 120.500 0.062 0.000 2.127 187 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 187 R C 2.599 178.928 176.300 0.047 0.000 1.134 187 R CA 1.682 57.814 56.100 0.053 0.000 0.975 187 R CB -0.628 29.702 30.300 0.049 0.000 0.865 187 R HN 0.386 nan 8.270 nan 0.000 0.447 188 R N 1.403 121.930 120.500 0.044 0.000 2.280 188 R HA 0.053 4.393 4.340 -0.000 0.000 0.207 188 R C 1.125 177.448 176.300 0.039 0.000 1.043 188 R CA 0.784 56.907 56.100 0.039 0.000 1.006 188 R CB -0.948 29.373 30.300 0.035 0.000 0.885 188 R HN 0.152 nan 8.270 nan 0.000 0.467 189 I N 2.032 122.628 120.570 0.043 0.000 2.587 189 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 189 I C 1.053 177.196 176.117 0.043 0.000 1.134 189 I CA 0.088 61.414 61.300 0.043 0.000 1.410 189 I CB 0.959 38.986 38.000 0.046 0.000 1.392 189 I HN 0.515 nan 8.210 nan 0.000 0.545 190 M N 7.198 126.822 119.600 0.040 0.000 2.249 190 M HA 0.566 5.046 4.480 -0.000 0.000 0.351 190 M C -0.013 176.313 176.300 0.044 0.000 1.180 190 M CA -0.152 55.173 55.300 0.041 0.000 1.127 190 M CB 0.515 33.136 32.600 0.036 0.000 1.546 190 M HN 0.647 nan 8.290 nan 0.000 0.461 191 R N 2.261 122.791 120.500 0.049 0.000 2.854 191 R HA 0.763 5.103 4.340 -0.000 0.000 0.271 191 R C -2.539 173.793 176.300 0.053 0.000 0.996 191 R CA -1.641 54.492 56.100 0.055 0.000 0.961 191 R CB 1.246 31.587 30.300 0.068 0.000 1.182 191 R HN 0.749 nan 8.270 nan 0.000 0.479 192 P HA 0.176 nan 4.420 nan 0.000 0.272 192 P C -0.797 176.531 177.300 0.048 0.000 1.230 192 P CA -0.257 62.876 63.100 0.055 0.000 0.788 192 P CB 0.910 32.639 31.700 0.048 0.000 0.949 193 T N -0.462 114.123 114.554 0.051 0.000 2.885 193 T HA 0.349 4.699 4.350 -0.000 0.000 0.322 193 T C -1.764 172.969 174.700 0.055 0.000 1.387 193 T CA -0.635 61.494 62.100 0.048 0.000 1.041 193 T CB 1.223 70.118 68.868 0.046 0.000 1.287 193 T HN 0.407 nan 8.240 nan 0.000 0.491 194 D N 1.068 121.500 120.400 0.054 0.000 2.332 194 D HA 0.499 5.139 4.640 -0.000 0.000 0.252 194 D C -0.253 176.090 176.300 0.072 0.000 1.050 194 D CA -0.341 53.698 54.000 0.065 0.000 0.970 194 D CB 1.414 42.249 40.800 0.059 0.000 1.141 194 D HN 0.339 nan 8.370 nan 0.000 0.485 195 V N 4.278 124.248 119.914 0.094 0.000 2.439 195 V HA 0.256 4.376 4.120 -0.000 0.000 0.271 195 V C -1.582 174.573 176.094 0.102 0.000 1.040 195 V CA -1.026 61.343 62.300 0.115 0.000 1.002 195 V CB 0.508 32.437 31.823 0.178 0.000 1.000 195 V HN 0.567 nan 8.190 nan 0.000 0.477 196 P HA 0.218 nan 4.420 nan 0.000 0.272 196 P C 0.503 177.808 177.300 0.008 0.000 1.230 196 P CA 0.241 63.365 63.100 0.039 0.000 0.788 196 P CB 0.818 32.537 31.700 0.032 0.000 0.949 197 D N -0.748 119.631 120.400 -0.035 0.000 2.363 197 D HA 0.245 4.885 4.640 -0.000 0.000 0.220 197 D C 1.069 177.286 176.300 -0.139 0.000 0.994 197 D CA 1.526 55.458 54.000 -0.115 0.000 0.890 197 D CB 0.183 40.919 40.800 -0.106 0.000 0.906 197 D HN 0.768 nan 8.370 nan 0.000 0.530 198 Q N -2.067 117.690 119.800 -0.071 0.000 2.534 198 Q HA 0.771 5.111 4.340 -0.000 0.000 0.290 198 Q C 0.460 176.460 176.000 0.000 0.000 0.991 198 Q CA -0.003 55.767 55.803 -0.056 0.000 0.783 198 Q CB 1.258 29.966 28.738 -0.049 0.000 1.470 198 Q HN 1.911 nan 8.270 nan 0.000 0.406 199 G N -0.868 107.951 108.800 0.032 0.000 2.498 199 G HA2 0.257 4.217 3.960 -0.000 0.000 0.651 199 G HA3 0.257 4.217 3.960 -0.000 0.000 0.651 199 G C 0.476 175.410 174.900 0.057 0.000 1.284 199 G CA 0.273 45.398 45.100 0.041 0.000 0.950 199 G HN 2.029 nan 8.290 nan 0.000 0.511 200 L N -0.064 121.183 121.223 0.041 0.000 1.989 200 L HA 0.049 4.389 4.340 -0.000 0.000 0.211 200 L C 2.733 179.646 176.870 0.072 0.000 1.071 200 L CA 3.229 58.096 54.840 0.045 0.000 0.749 200 L CB -0.800 41.280 42.059 0.035 0.000 0.890 200 L HN 1.086 nan 8.230 nan 0.000 0.431 201 L N -0.558 120.708 121.223 0.071 0.000 2.042 201 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 201 L C 2.705 179.648 176.870 0.120 0.000 1.076 201 L CA 2.115 57.004 54.840 0.082 0.000 0.749 201 L CB -1.306 40.794 42.059 0.069 0.000 0.893 201 L HN 0.643 nan 8.230 nan 0.000 0.432 202 C N 0.046 119.424 119.300 0.130 0.000 2.436 202 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 202 C C 2.508 177.659 174.990 0.268 0.000 1.241 202 C CA 1.270 60.408 59.018 0.200 0.000 1.721 202 C CB -1.101 26.681 27.740 0.070 0.000 2.043 202 C HN 0.662 nan 8.230 nan 0.000 0.472 203 D N 0.659 121.174 120.400 0.192 0.000 2.123 203 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 203 D C 2.103 178.523 176.300 0.199 0.000 0.992 203 D CA 1.279 55.418 54.000 0.231 0.000 0.833 203 D CB -0.638 40.284 40.800 0.204 0.000 0.954 203 D HN 0.537 nan 8.370 nan 0.000 0.455 204 L N -0.199 121.107 121.223 0.139 0.000 2.261 204 L HA -0.167 4.173 4.340 -0.000 0.000 0.216 204 L C 1.750 178.653 176.870 0.055 0.000 1.114 204 L CA 0.505 55.405 54.840 0.101 0.000 0.777 204 L CB -0.020 42.097 42.059 0.096 0.000 0.910 204 L HN 0.037 nan 8.230 nan 0.000 0.440 205 L N -3.254 118.006 121.223 0.062 0.000 2.664 205 L HA 0.063 4.403 4.340 -0.000 0.000 0.233 205 L C 1.099 177.771 176.870 -0.330 0.000 1.113 205 L CA 0.893 55.680 54.840 -0.089 0.000 0.896 205 L CB 0.150 42.146 42.059 -0.105 0.000 1.163 205 L HN 0.178 nan 8.230 nan 0.000 0.497 206 W N -1.780 119.445 121.300 -0.126 0.000 2.782 206 W HA 0.254 4.913 4.660 -0.000 0.000 0.268 206 W C 1.408 178.011 176.519 0.140 0.000 1.043 206 W CA 0.133 57.441 57.345 -0.060 0.000 1.387 206 W CB 0.163 29.659 29.460 0.061 0.000 0.904 206 W HN -0.091 nan 8.180 nan 0.000 0.625 207 S N 1.274 117.212 115.700 0.397 0.000 2.584 207 S HA 0.261 4.730 4.470 -0.000 0.000 0.270 207 S C -0.294 174.577 174.600 0.452 0.000 1.346 207 S CA -0.073 58.422 58.200 0.492 0.000 1.018 207 S CB 1.059 64.643 63.200 0.640 0.000 0.899 207 S HN 0.021 nan 8.310 nan 0.000 0.542 208 D N 1.552 122.124 120.400 0.287 0.000 2.732 208 D HA 0.473 5.113 4.640 -0.000 0.000 0.229 208 D C -2.820 173.015 176.300 -0.774 0.000 1.152 208 D CA -1.273 52.675 54.000 -0.088 0.000 0.854 208 D CB 2.201 42.964 40.800 -0.062 0.000 1.590 208 D HN 0.373 nan 8.370 nan 0.000 0.468 209 P HA 0.227 nan 4.420 nan 0.000 0.276 209 P C -0.805 175.903 177.300 -0.987 0.000 1.244 209 P CA -0.155 61.928 63.100 -1.696 0.000 0.801 209 P CB 1.418 32.046 31.700 -1.788 0.000 1.006 210 D N 0.105 120.088 120.400 -0.695 0.000 2.890 210 D HA 0.290 4.930 4.640 -0.000 0.000 0.233 210 D C 0.978 177.301 176.300 0.038 0.000 1.306 210 D CA -0.425 53.412 54.000 -0.272 0.000 0.929 210 D CB 1.430 42.134 40.800 -0.161 0.000 1.512 210 D HN 0.192 nan 8.370 nan 0.000 0.568 211 K N 2.128 122.626 120.400 0.164 0.000 2.209 211 K HA -0.093 4.226 4.320 -0.000 0.000 0.204 211 K C 0.883 177.540 176.600 0.095 0.000 1.048 211 K CA 1.503 57.937 56.287 0.246 0.000 0.940 211 K CB -0.278 32.326 32.500 0.173 0.000 0.729 211 K HN 0.517 nan 8.250 nan 0.000 0.451 212 D N -0.409 120.020 120.400 0.049 0.000 2.363 212 D HA 0.143 4.783 4.640 -0.000 0.000 0.214 212 D C -0.534 175.781 176.300 0.025 0.000 1.093 212 D CA 0.035 54.051 54.000 0.026 0.000 0.837 212 D CB 0.604 41.412 40.800 0.014 0.000 0.948 212 D HN 0.190 nan 8.370 nan 0.000 0.507 213 V N 1.119 121.050 119.914 0.028 0.000 2.532 213 V HA 0.513 4.632 4.120 -0.000 0.000 0.295 213 V C 0.430 176.534 176.094 0.017 0.000 1.041 213 V CA -0.551 61.762 62.300 0.023 0.000 0.926 213 V CB 1.436 33.265 31.823 0.010 0.000 0.992 213 V HN 0.171 nan 8.190 nan 0.000 0.457 214 Q N 2.677 122.487 119.800 0.016 0.000 2.368 214 Q HA 0.647 4.986 4.340 -0.000 0.000 0.263 214 Q C 0.667 176.660 176.000 -0.011 0.000 1.009 214 Q CA 0.274 56.078 55.803 0.002 0.000 0.818 214 Q CB 1.077 29.823 28.738 0.014 0.000 1.239 214 Q HN 1.964 nan 8.270 nan 0.000 0.464 215 G N 0.702 109.453 108.800 -0.081 0.000 2.552 215 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.267 215 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.267 215 G C -0.279 174.407 174.900 -0.357 0.000 1.174 215 G CA 0.103 45.095 45.100 -0.181 0.000 0.955 215 G HN 1.139 nan 8.290 nan 0.000 0.546 216 W N 1.230 122.564 121.300 0.056 0.000 2.573 216 W HA 0.657 5.317 4.660 -0.000 0.000 0.326 216 W C 0.543 177.119 176.519 0.096 0.000 1.049 216 W CA 0.152 57.530 57.345 0.055 0.000 1.220 216 W CB 2.116 31.503 29.460 -0.121 0.000 1.373 216 W HN 0.961 nan 8.180 nan 0.000 0.507 217 G N -0.083 108.957 108.800 0.401 0.000 2.798 217 G HA2 0.597 4.557 3.960 -0.000 0.000 0.286 217 G HA3 0.597 4.557 3.960 -0.000 0.000 0.286 217 G C -1.205 173.919 174.900 0.373 0.000 1.389 217 G CA -0.772 44.510 45.100 0.303 0.000 0.894 217 G HN 0.524 nan 8.290 nan 0.000 0.488 218 E N -0.121 120.223 120.200 0.240 0.000 2.366 218 E HA 0.422 4.772 4.350 -0.000 0.000 0.266 218 E C -0.176 176.501 176.600 0.129 0.000 1.051 218 E CA -0.728 55.777 56.400 0.174 0.000 0.884 218 E CB 0.751 30.512 29.700 0.101 0.000 1.006 218 E HN 0.526 nan 8.360 nan 0.000 0.417 219 N N 0.810 119.555 118.700 0.074 0.000 2.425 219 N HA 0.275 5.015 4.740 -0.000 0.000 0.268 219 N C 0.621 176.151 175.510 0.033 0.000 0.991 219 N CA 0.607 53.698 53.050 0.069 0.000 0.931 219 N CB 1.248 39.784 38.487 0.081 0.000 1.130 219 N HN 0.663 nan 8.380 nan 0.000 0.493 220 D N 2.744 123.169 120.400 0.041 0.000 2.354 220 D HA -0.118 4.522 4.640 -0.000 0.000 0.216 220 D C 1.542 177.865 176.300 0.039 0.000 0.970 220 D CA 1.044 55.063 54.000 0.031 0.000 0.905 220 D CB -0.224 40.592 40.800 0.027 0.000 0.903 220 D HN 0.619 nan 8.370 nan 0.000 0.508 221 R N -1.313 119.225 120.500 0.064 0.000 2.235 221 R HA 0.275 4.615 4.340 -0.000 0.000 0.213 221 R C 1.992 178.292 176.300 0.001 0.000 1.059 221 R CA 0.610 56.768 56.100 0.097 0.000 0.997 221 R CB 0.243 30.695 30.300 0.253 0.000 0.884 221 R HN 0.471 nan 8.270 nan 0.000 0.462 222 G N 0.572 109.341 108.800 -0.052 0.000 2.131 222 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.223 222 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.223 222 G C -0.261 174.508 174.900 -0.219 0.000 0.990 222 G CA 0.070 45.105 45.100 -0.108 0.000 0.671 222 G HN 0.276 nan 8.290 nan 0.000 0.521 223 V N -1.338 118.407 119.914 -0.281 0.000 3.167 223 V HA 0.768 4.888 4.120 -0.000 0.000 0.293 223 V C 0.678 176.551 176.094 -0.369 0.000 1.379 223 V CA 1.220 63.261 62.300 -0.432 0.000 1.019 223 V CB 1.417 32.785 31.823 -0.758 0.000 1.115 223 V HN 2.240 nan 8.190 nan 0.000 0.442 224 S N 2.980 118.393 115.700 -0.477 0.000 3.514 224 S HA -0.129 4.341 4.470 -0.000 0.000 0.634 224 S C -0.748 173.438 174.600 -0.689 0.000 2.489 224 S CA 1.506 59.417 58.200 -0.482 0.000 2.771 224 S CB -1.010 62.196 63.200 0.010 0.000 0.328 224 S HN 1.582 nan 8.310 nan 0.000 1.714 225 F N 0.073 120.148 119.950 0.209 0.000 2.790 225 F HA 0.684 5.211 4.527 -0.000 0.000 0.337 225 F C 0.577 176.586 175.800 0.348 0.000 1.163 225 F CA -0.016 58.153 58.000 0.282 0.000 0.997 225 F CB 1.265 40.502 39.000 0.394 0.000 1.437 225 F HN 0.727 nan 8.300 nan 0.000 0.512 226 T N -0.701 114.181 114.554 0.546 0.000 2.912 226 T HA 0.820 5.170 4.350 -0.000 0.000 0.288 226 T C -1.127 173.746 174.700 0.288 0.000 1.030 226 T CA -0.661 61.592 62.100 0.255 0.000 1.020 226 T CB 1.682 70.596 68.868 0.077 0.000 1.056 226 T HN 0.533 nan 8.240 nan 0.000 0.480 227 F N -1.050 118.865 119.950 -0.060 0.000 2.588 227 F HA 0.875 5.402 4.527 -0.000 0.000 0.310 227 F C 0.158 175.844 175.800 -0.191 0.000 1.082 227 F CA -1.385 56.395 58.000 -0.366 0.000 0.929 227 F CB 0.992 39.512 39.000 -0.799 0.000 1.254 227 F HN 0.917 nan 8.300 nan 0.000 0.455 228 G N 0.104 108.880 108.800 -0.040 0.000 2.535 228 G HA2 0.488 4.447 3.960 -0.000 0.000 0.303 228 G HA3 0.488 4.447 3.960 -0.000 0.000 0.303 228 G C 0.560 175.607 174.900 0.244 0.000 1.237 228 G CA -0.631 44.535 45.100 0.110 0.000 0.986 228 G HN 1.125 nan 8.290 nan 0.000 0.494 229 A N -1.230 121.683 122.820 0.155 0.000 1.972 229 A HA 0.152 4.472 4.320 -0.000 0.000 0.219 229 A C 2.343 179.933 177.584 0.009 0.000 1.169 229 A CA 2.400 54.416 52.037 -0.036 0.000 0.635 229 A CB -0.887 17.918 19.000 -0.324 0.000 0.810 229 A HN 0.968 nan 8.150 nan 0.000 0.446 230 E N -0.568 119.631 120.200 -0.001 0.000 2.107 230 E HA 0.007 4.356 4.350 -0.000 0.000 0.191 230 E C 1.996 178.602 176.600 0.011 0.000 0.982 230 E CA 1.328 57.726 56.400 -0.004 0.000 0.809 230 E CB -1.109 28.581 29.700 -0.017 0.000 0.756 230 E HN 0.413 nan 8.360 nan 0.000 0.459 231 V N 0.810 120.710 119.914 -0.024 0.000 2.295 231 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 231 V C 2.641 178.765 176.094 0.049 0.000 1.049 231 V CA 1.760 64.018 62.300 -0.070 0.000 1.024 231 V CB -0.428 31.177 31.823 -0.363 0.000 0.648 231 V HN 0.484 nan 8.190 nan 0.000 0.447 232 V N 0.335 120.324 119.914 0.125 0.000 2.255 232 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 232 V C 2.758 178.967 176.094 0.191 0.000 1.051 232 V CA 2.258 64.675 62.300 0.196 0.000 1.018 232 V CB -1.191 30.817 31.823 0.308 0.000 0.641 232 V HN 0.566 nan 8.190 nan 0.000 0.445 233 A N 0.087 122.979 122.820 0.119 0.000 1.883 233 A HA -0.268 4.051 4.320 -0.000 0.000 0.217 233 A C 2.458 180.091 177.584 0.081 0.000 1.186 233 A CA 2.995 55.082 52.037 0.083 0.000 0.624 233 A CB -0.815 18.205 19.000 0.033 0.000 0.822 233 A HN 0.556 nan 8.150 nan 0.000 0.444 234 K N -1.153 119.296 120.400 0.082 0.000 2.057 234 K HA -0.081 4.238 4.320 -0.000 0.000 0.207 234 K C 1.932 178.583 176.600 0.085 0.000 1.049 234 K CA 1.653 57.977 56.287 0.062 0.000 0.931 234 K CB -1.204 31.334 32.500 0.062 0.000 0.714 234 K HN 0.568 nan 8.250 nan 0.000 0.440 235 F N 1.208 121.170 119.950 0.020 0.000 2.102 235 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 235 F C 2.070 177.927 175.800 0.096 0.000 1.105 235 F CA 1.498 59.540 58.000 0.070 0.000 1.239 235 F CB -0.074 38.938 39.000 0.020 0.000 0.991 235 F HN 0.091 nan 8.300 nan 0.000 0.474 236 L N -0.521 120.811 121.223 0.182 0.000 2.046 236 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 236 L C 3.139 179.992 176.870 -0.029 0.000 1.077 236 L CA 1.734 56.625 54.840 0.084 0.000 0.747 236 L CB -1.914 40.235 42.059 0.151 0.000 0.896 236 L HN 0.479 nan 8.230 nan 0.000 0.432 237 H N 0.415 119.469 119.070 -0.028 0.000 2.321 237 H HA -0.201 4.354 4.556 -0.000 0.000 0.300 237 H C 2.361 177.605 175.328 -0.141 0.000 1.087 237 H CA 2.056 58.068 56.048 -0.061 0.000 1.319 237 H CB -0.441 29.297 29.762 -0.040 0.000 1.379 237 H HN 0.258 nan 8.280 nan 0.000 0.501 238 K N -0.457 119.806 120.400 -0.228 0.000 2.063 238 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 238 K C 1.512 177.778 176.600 -0.557 0.000 1.048 238 K CA 1.655 57.697 56.287 -0.409 0.000 0.928 238 K CB -0.179 31.994 32.500 -0.546 0.000 0.713 238 K HN 0.754 nan 8.250 nan 0.000 0.442 239 H N -0.410 118.450 119.070 -0.349 0.000 2.551 239 H HA 0.014 4.570 4.556 -0.000 0.000 0.271 239 H C -0.156 175.056 175.328 -0.192 0.000 0.984 239 H CA 0.651 56.497 56.048 -0.336 0.000 1.164 239 H CB 0.300 29.698 29.762 -0.607 0.000 1.437 239 H HN 0.359 nan 8.280 nan 0.000 0.550 240 D N 0.747 121.101 120.400 -0.076 0.000 2.699 240 D HA -0.164 4.476 4.640 -0.000 0.000 0.239 240 D C -0.702 175.601 176.300 0.005 0.000 1.136 240 D CA 0.251 54.232 54.000 -0.032 0.000 0.668 240 D CB -1.411 39.372 40.800 -0.029 0.000 1.060 240 D HN 0.325 nan 8.370 nan 0.000 0.429 241 L N -0.285 120.950 121.223 0.020 0.000 2.322 241 L HA 0.506 4.845 4.340 -0.000 0.000 0.269 241 L C 1.233 178.153 176.870 0.082 0.000 1.012 241 L CA -1.037 53.845 54.840 0.070 0.000 0.815 241 L CB 1.317 43.447 42.059 0.118 0.000 1.295 241 L HN -0.198 nan 8.230 nan 0.000 0.438 242 D N 0.451 120.910 120.400 0.098 0.000 2.423 242 D HA 0.269 4.908 4.640 -0.000 0.000 0.212 242 D C -0.362 176.019 176.300 0.134 0.000 1.060 242 D CA 0.558 54.615 54.000 0.094 0.000 0.872 242 D CB 1.163 42.005 40.800 0.069 0.000 1.012 242 D HN 0.096 nan 8.370 nan 0.000 0.503 243 L N 0.087 121.412 121.223 0.170 0.000 2.582 243 L HA 0.436 4.775 4.340 -0.000 0.000 0.257 243 L C -1.991 175.030 176.870 0.253 0.000 0.974 243 L CA -0.608 54.358 54.840 0.210 0.000 0.851 243 L CB 2.361 44.537 42.059 0.196 0.000 1.424 243 L HN -0.245 nan 8.230 nan 0.000 0.412 244 I N 3.312 124.044 120.570 0.269 0.000 2.362 244 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 244 I C -0.920 175.318 176.117 0.202 0.000 0.994 244 I CA -0.538 60.935 61.300 0.289 0.000 1.158 244 I CB 1.626 39.798 38.000 0.286 0.000 1.315 244 I HN 0.631 nan 8.210 nan 0.000 0.451 245 C N 7.963 127.345 119.300 0.135 0.000 2.301 245 C HA 0.799 5.258 4.460 -0.000 0.000 0.323 245 C C 0.016 175.014 174.990 0.014 0.000 1.265 245 C CA -0.402 58.652 59.018 0.060 0.000 1.503 245 C CB -0.085 27.668 27.740 0.022 0.000 2.195 245 C HN 0.961 nan 8.230 nan 0.000 0.477 246 R N 5.044 125.546 120.500 0.004 0.000 2.885 246 R HA 0.991 5.331 4.340 -0.000 0.000 0.260 246 R C -0.407 175.843 176.300 -0.083 0.000 1.107 246 R CA -0.136 55.936 56.100 -0.046 0.000 0.978 246 R CB 0.832 31.129 30.300 -0.005 0.000 1.227 246 R HN 0.656 nan 8.270 nan 0.000 0.473 247 A N -1.338 121.376 122.820 -0.177 0.000 3.141 247 A HA 0.515 4.835 4.320 -0.000 0.000 0.187 247 A C 0.136 177.625 177.584 -0.158 0.000 1.089 247 A CA 0.692 52.635 52.037 -0.157 0.000 1.284 247 A CB -0.681 18.203 19.000 -0.193 0.000 1.762 247 A HN 1.042 nan 8.150 nan 0.000 0.626 248 H N -1.294 117.516 119.070 -0.433 0.000 4.820 248 H HA -0.170 4.386 4.556 -0.000 0.000 0.092 248 H C 0.192 175.512 175.328 -0.012 0.000 0.591 248 H CA 2.262 58.127 56.048 -0.305 0.000 1.165 248 H CB -0.974 28.494 29.762 -0.491 0.000 0.547 248 H HN 0.588 nan 8.280 nan 0.000 0.670 249 Q N 0.552 120.340 119.800 -0.020 0.000 2.312 249 Q HA 0.563 4.903 4.340 -0.000 0.000 0.263 249 Q C -0.430 175.387 176.000 -0.305 0.000 0.995 249 Q CA -0.507 55.197 55.803 -0.166 0.000 0.853 249 Q CB 2.975 31.616 28.738 -0.161 0.000 1.300 249 Q HN 0.122 nan 8.270 nan 0.000 0.448 250 V N 3.188 122.704 119.914 -0.663 0.000 2.479 250 V HA 0.152 4.272 4.120 -0.000 0.000 0.281 250 V C 0.121 176.009 176.094 -0.343 0.000 1.031 250 V CA -0.290 61.331 62.300 -1.133 0.000 1.038 250 V CB 0.441 31.715 31.823 -0.916 0.000 0.981 250 V HN 0.547 nan 8.190 nan 0.000 0.478 251 V N 0.967 120.746 119.914 -0.224 0.000 2.540 251 V HA 0.783 4.903 4.120 -0.000 0.000 0.302 251 V C 0.871 176.977 176.094 0.021 0.000 1.035 251 V CA -0.035 62.222 62.300 -0.073 0.000 0.873 251 V CB 1.128 32.882 31.823 -0.116 0.000 0.992 251 V HN 0.795 nan 8.190 nan 0.000 0.428 252 E N 1.991 122.182 120.200 -0.015 0.000 2.130 252 E HA -0.249 4.100 4.350 -0.000 0.000 0.196 252 E C 1.227 177.819 176.600 -0.015 0.000 0.998 252 E CA 2.244 58.660 56.400 0.026 0.000 0.806 252 E CB -0.534 29.013 29.700 -0.255 0.000 0.738 252 E HN 0.938 nan 8.360 nan 0.000 0.459 253 D N -1.667 118.648 120.400 -0.141 0.000 2.339 253 D HA 0.278 4.918 4.640 -0.000 0.000 0.217 253 D C 1.503 177.736 176.300 -0.112 0.000 1.050 253 D CA 0.899 54.783 54.000 -0.192 0.000 0.856 253 D CB 0.593 41.121 40.800 -0.453 0.000 0.922 253 D HN 0.604 nan 8.370 nan 0.000 0.518 254 G N 0.778 109.569 108.800 -0.015 0.000 2.299 254 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.237 254 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.237 254 G C 0.158 175.122 174.900 0.107 0.000 1.027 254 G CA 0.553 45.721 45.100 0.113 0.000 0.619 254 G HN 0.450 nan 8.290 nan 0.000 0.513 255 Y N -0.540 119.646 120.300 -0.191 0.000 2.534 255 Y HA 0.854 5.403 4.550 -0.000 0.000 0.345 255 Y C -0.772 174.921 175.900 -0.345 0.000 1.031 255 Y CA -1.333 56.559 58.100 -0.347 0.000 1.022 255 Y CB 1.460 39.473 38.460 -0.745 0.000 1.292 255 Y HN 0.261 nan 8.280 nan 0.000 0.459 256 E N 3.037 123.039 120.200 -0.331 0.000 2.343 256 E HA 0.381 4.731 4.350 -0.000 0.000 0.288 256 E C -1.950 174.540 176.600 -0.184 0.000 0.907 256 E CA -0.586 55.645 56.400 -0.281 0.000 0.792 256 E CB 1.444 31.028 29.700 -0.194 0.000 1.275 256 E HN 0.605 nan 8.360 nan 0.000 0.402 257 F N 2.913 122.896 119.950 0.055 0.000 2.378 257 F HA 0.541 5.068 4.527 -0.000 0.000 0.319 257 F C 0.110 176.024 175.800 0.191 0.000 1.155 257 F CA -0.012 58.069 58.000 0.135 0.000 1.157 257 F CB 0.707 39.780 39.000 0.121 0.000 1.252 257 F HN 0.398 nan 8.300 nan 0.000 0.550 258 F N 0.137 120.228 119.950 0.235 0.000 2.668 258 F HA 0.555 5.082 4.527 -0.000 0.000 0.309 258 F C -0.397 175.474 175.800 0.119 0.000 1.117 258 F CA -0.982 57.085 58.000 0.111 0.000 0.951 258 F CB 1.424 40.450 39.000 0.042 0.000 1.323 258 F HN 0.665 nan 8.300 nan 0.000 0.451 259 A N 2.746 125.019 122.820 -0.911 0.000 2.519 259 A HA 0.248 4.567 4.320 -0.000 0.000 0.297 259 A C 0.738 178.202 177.584 -0.202 0.000 1.472 259 A CA 2.070 53.739 52.037 -0.613 0.000 0.739 259 A CB -2.647 16.081 19.000 -0.454 0.000 1.096 259 A HN 2.585 nan 8.150 nan 0.000 0.414 260 K N -0.410 119.895 120.400 -0.157 0.000 3.257 260 K HA -0.166 4.154 4.320 -0.000 0.000 0.270 260 K C 0.841 177.420 176.600 -0.035 0.000 0.984 260 K CA 2.509 58.746 56.287 -0.083 0.000 0.739 260 K CB -2.780 29.672 32.500 -0.080 0.000 1.351 260 K HN 2.461 nan 8.250 nan 0.000 0.463 261 R N -2.349 118.166 120.500 0.025 0.000 3.875 261 R HA -0.298 4.041 4.340 -0.000 0.000 0.321 261 R C 1.268 177.689 176.300 0.203 0.000 1.196 261 R CA 1.636 57.782 56.100 0.077 0.000 0.868 261 R CB -1.945 28.191 30.300 -0.273 0.000 1.333 261 R HN 0.876 nan 8.270 nan 0.000 0.522 262 Q N 0.133 120.045 119.800 0.186 0.000 2.424 262 Q HA 0.206 4.546 4.340 -0.000 0.000 0.204 262 Q C 0.713 176.886 176.000 0.288 0.000 0.933 262 Q CA 0.645 56.567 55.803 0.198 0.000 0.929 262 Q CB 0.473 29.293 28.738 0.136 0.000 1.037 262 Q HN 0.419 nan 8.270 nan 0.000 0.511 263 L N -0.318 121.125 121.223 0.366 0.000 2.409 263 L HA 0.655 4.995 4.340 -0.000 0.000 0.262 263 L C -1.764 175.295 176.870 0.316 0.000 0.992 263 L CA -0.925 54.130 54.840 0.358 0.000 0.817 263 L CB 2.416 44.735 42.059 0.432 0.000 1.350 263 L HN -0.249 nan 8.230 nan 0.000 0.411 264 V N 2.872 122.870 119.914 0.139 0.000 2.709 264 V HA 0.616 4.735 4.120 -0.000 0.000 0.308 264 V C -0.582 175.475 176.094 -0.063 0.000 1.062 264 V CA -0.035 62.192 62.300 -0.122 0.000 0.901 264 V CB 2.521 34.125 31.823 -0.364 0.000 1.003 264 V HN 0.883 nan 8.190 nan 0.000 0.425 265 T N 7.886 122.380 114.554 -0.100 0.000 2.794 265 T HA 0.641 4.990 4.350 -0.000 0.000 0.280 265 T C -0.574 174.105 174.700 -0.036 0.000 0.987 265 T CA -0.225 61.840 62.100 -0.058 0.000 0.993 265 T CB 0.944 69.769 68.868 -0.071 0.000 0.939 265 T HN 0.514 nan 8.240 nan 0.000 0.449 266 L N 3.415 124.639 121.223 0.001 0.000 2.341 266 L HA 0.658 4.998 4.340 -0.000 0.000 0.278 266 L C -1.121 175.793 176.870 0.072 0.000 1.005 266 L CA -0.926 53.938 54.840 0.040 0.000 0.818 266 L CB 1.583 43.651 42.059 0.015 0.000 1.259 266 L HN 0.578 nan 8.230 nan 0.000 0.418 267 F N 1.211 121.125 119.950 -0.060 0.000 2.539 267 F HA 0.326 4.853 4.527 -0.000 0.000 0.328 267 F C 0.472 176.241 175.800 -0.051 0.000 1.148 267 F CA -0.173 57.772 58.000 -0.091 0.000 0.940 267 F CB 2.014 40.947 39.000 -0.113 0.000 1.194 267 F HN 0.351 nan 8.300 nan 0.000 0.438 268 S N 3.704 119.191 115.700 -0.354 0.000 2.557 268 S HA 0.366 4.836 4.470 -0.000 0.000 0.223 268 S C 0.356 174.868 174.600 -0.147 0.000 0.969 268 S CA 0.097 58.197 58.200 -0.167 0.000 0.927 268 S CB 0.339 63.450 63.200 -0.148 0.000 0.806 268 S HN 0.616 nan 8.310 nan 0.000 0.489 269 A N 4.065 126.727 122.820 -0.263 0.000 2.444 269 A HA 0.566 4.885 4.320 -0.000 0.000 0.332 269 A C -2.574 175.157 177.584 0.245 0.000 1.430 269 A CA -1.845 50.180 52.037 -0.020 0.000 0.975 269 A CB 0.276 19.228 19.000 -0.081 0.000 1.147 269 A HN 0.114 nan 8.150 nan 0.000 0.524 270 P HA 0.118 nan 4.420 nan 0.000 0.274 270 P C -0.330 177.093 177.300 0.205 0.000 1.237 270 P CA -0.016 63.206 63.100 0.203 0.000 0.793 270 P CB 0.293 32.084 31.700 0.151 0.000 0.977 271 N N -1.735 117.065 118.700 0.166 0.000 2.735 271 N HA -0.284 4.456 4.740 -0.000 0.000 0.248 271 N C 0.200 175.790 175.510 0.133 0.000 1.083 271 N CA 0.466 53.585 53.050 0.115 0.000 0.703 271 N CB -2.249 36.293 38.487 0.093 0.000 1.005 271 N HN 0.529 nan 8.380 nan 0.000 0.550 272 Y N 0.158 120.478 120.300 0.033 0.000 2.230 272 Y HA 0.190 4.740 4.550 -0.000 0.000 0.294 272 Y C 1.558 177.384 175.900 -0.124 0.000 1.120 272 Y CA 0.772 58.888 58.100 0.027 0.000 1.129 272 Y CB 0.165 38.757 38.460 0.219 0.000 1.040 272 Y HN 0.400 nan 8.280 nan 0.000 0.519 273 C N 1.780 121.022 119.300 -0.096 0.000 2.662 273 C HA 0.309 4.768 4.460 -0.000 0.000 0.420 273 C C 2.037 176.818 174.990 -0.348 0.000 1.314 273 C CA 0.682 59.464 59.018 -0.394 0.000 1.963 273 C CB 0.191 27.325 27.740 -1.011 0.000 2.686 273 C HN 0.783 nan 8.230 nan 0.000 0.609 274 G N 2.219 110.843 108.800 -0.294 0.000 2.492 274 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.214 274 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.214 274 G C 1.334 176.151 174.900 -0.138 0.000 1.147 274 G CA 0.286 45.278 45.100 -0.181 0.000 0.809 274 G HN 0.881 nan 8.290 nan 0.000 0.533 275 E N -0.734 119.364 120.200 -0.171 0.000 2.347 275 E HA 0.166 4.516 4.350 -0.000 0.000 0.196 275 E C 0.066 176.749 176.600 0.139 0.000 1.008 275 E CA 0.321 56.718 56.400 -0.005 0.000 0.852 275 E CB 0.006 29.761 29.700 0.092 0.000 0.783 275 E HN 0.606 nan 8.360 nan 0.000 0.505 276 F N -2.194 117.740 119.950 -0.027 0.000 2.770 276 F HA 0.359 4.886 4.527 -0.000 0.000 0.313 276 F C -1.791 174.002 175.800 -0.011 0.000 1.154 276 F CA -1.634 56.352 58.000 -0.024 0.000 0.923 276 F CB 0.917 39.895 39.000 -0.037 0.000 1.301 276 F HN -0.392 nan 8.300 nan 0.000 0.449 277 D N 2.803 123.349 120.400 0.243 0.000 2.339 277 D HA 0.175 4.815 4.640 -0.000 0.000 0.241 277 D C -0.550 175.898 176.300 0.247 0.000 1.183 277 D CA 0.012 54.102 54.000 0.149 0.000 0.859 277 D CB 0.669 41.536 40.800 0.112 0.000 1.067 277 D HN 0.662 nan 8.370 nan 0.000 0.484 278 N N 0.170 118.974 118.700 0.174 0.000 2.430 278 N HA 0.541 5.281 4.740 -0.000 0.000 0.298 278 N C -0.725 174.882 175.510 0.163 0.000 1.130 278 N CA -0.737 52.444 53.050 0.217 0.000 0.894 278 N CB 2.003 40.595 38.487 0.175 0.000 1.209 278 N HN 0.174 nan 8.380 nan 0.000 0.503 279 A N 0.491 123.398 122.820 0.145 0.000 2.242 279 A HA 0.755 5.074 4.320 -0.000 0.000 0.304 279 A C 0.279 177.967 177.584 0.173 0.000 1.100 279 A CA -0.412 51.707 52.037 0.135 0.000 0.860 279 A CB 0.409 19.471 19.000 0.103 0.000 1.168 279 A HN 0.800 nan 8.150 nan 0.000 0.503 280 G N -0.979 107.917 108.800 0.160 0.000 2.544 280 G HA2 0.693 4.653 3.960 -0.000 0.000 0.313 280 G HA3 0.693 4.653 3.960 -0.000 0.000 0.313 280 G C -0.576 174.407 174.900 0.138 0.000 1.316 280 G CA 0.303 45.496 45.100 0.154 0.000 0.944 280 G HN 1.393 nan 8.290 nan 0.000 0.489 281 A N 2.514 125.419 122.820 0.141 0.000 2.413 281 A HA 0.879 5.199 4.320 -0.000 0.000 0.307 281 A C -0.590 177.064 177.584 0.117 0.000 1.087 281 A CA -0.811 51.324 52.037 0.163 0.000 0.750 281 A CB 2.038 21.191 19.000 0.254 0.000 1.296 281 A HN 1.036 nan 8.150 nan 0.000 0.423 282 M N 2.652 122.322 119.600 0.116 0.000 2.326 282 M HA 0.641 5.121 4.480 -0.000 0.000 0.306 282 M C -1.203 175.114 176.300 0.028 0.000 1.054 282 M CA -0.487 54.831 55.300 0.029 0.000 0.922 282 M CB 1.618 34.206 32.600 -0.019 0.000 1.632 282 M HN 0.833 nan 8.290 nan 0.000 0.436 283 M N 3.965 123.531 119.600 -0.056 0.000 2.108 283 M HA 0.299 4.779 4.480 -0.000 0.000 0.354 283 M C -0.927 175.178 176.300 -0.325 0.000 1.229 283 M CA 0.012 55.132 55.300 -0.301 0.000 1.081 283 M CB 1.215 33.661 32.600 -0.257 0.000 1.606 283 M HN 0.793 nan 8.290 nan 0.000 0.467 284 S N 4.551 120.016 115.700 -0.391 0.000 2.430 284 S HA 0.474 4.943 4.470 -0.000 0.000 0.289 284 S C -0.849 173.583 174.600 -0.281 0.000 1.143 284 S CA -0.724 57.302 58.200 -0.291 0.000 1.067 284 S CB 0.292 63.354 63.200 -0.231 0.000 0.964 284 S HN 0.583 nan 8.310 nan 0.000 0.485 285 V N 6.542 126.323 119.914 -0.222 0.000 2.350 285 V HA 0.295 4.415 4.120 -0.000 0.000 0.276 285 V C 0.257 176.270 176.094 -0.136 0.000 1.028 285 V CA -0.981 61.217 62.300 -0.170 0.000 0.860 285 V CB 1.092 32.832 31.823 -0.139 0.000 0.990 285 V HN 0.948 nan 8.190 nan 0.000 0.453 286 D N 3.212 123.543 120.400 -0.116 0.000 2.433 286 D HA 0.119 4.758 4.640 -0.000 0.000 0.255 286 D C 0.978 177.237 176.300 -0.069 0.000 1.226 286 D CA -0.521 53.425 54.000 -0.090 0.000 1.015 286 D CB 0.899 41.652 40.800 -0.078 0.000 1.091 286 D HN 0.352 nan 8.370 nan 0.000 0.527 287 E N -1.038 119.129 120.200 -0.055 0.000 2.097 287 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 287 E C 1.552 178.130 176.600 -0.037 0.000 1.000 287 E CA 2.403 58.777 56.400 -0.042 0.000 0.804 287 E CB -0.580 29.100 29.700 -0.033 0.000 0.740 287 E HN 0.729 nan 8.360 nan 0.000 0.454 288 T N -1.257 113.275 114.554 -0.036 0.000 3.324 288 T HA 0.189 4.538 4.350 -0.000 0.000 0.250 288 T C 0.726 175.407 174.700 -0.031 0.000 1.059 288 T CA -0.240 61.842 62.100 -0.030 0.000 0.951 288 T CB -0.257 68.596 68.868 -0.026 0.000 1.030 288 T HN 0.106 nan 8.240 nan 0.000 0.576 289 L N -0.058 121.141 121.223 -0.040 0.000 3.634 289 L HA -0.122 4.218 4.340 -0.000 0.000 0.423 289 L C 0.074 176.919 176.870 -0.042 0.000 1.253 289 L CA 0.697 55.513 54.840 -0.040 0.000 0.885 289 L CB -1.285 40.760 42.059 -0.023 0.000 1.789 289 L HN 0.768 nan 8.230 nan 0.000 0.904 290 M N -0.214 119.351 119.600 -0.058 0.000 2.205 290 M HA 0.469 4.949 4.480 -0.000 0.000 0.344 290 M C -0.325 175.912 176.300 -0.106 0.000 1.085 290 M CA -0.252 55.010 55.300 -0.062 0.000 1.001 290 M CB 0.973 33.540 32.600 -0.056 0.000 1.626 290 M HN 0.283 nan 8.290 nan 0.000 0.442 291 C N 3.582 122.812 119.300 -0.116 0.000 2.307 291 C HA 0.787 5.247 4.460 -0.000 0.000 0.340 291 C C 0.208 174.979 174.990 -0.364 0.000 1.275 291 C CA -0.465 58.409 59.018 -0.241 0.000 1.811 291 C CB 0.044 27.682 27.740 -0.171 0.000 2.372 291 C HN 0.953 nan 8.230 nan 0.000 0.531 292 S N 1.944 117.304 115.700 -0.566 0.000 2.740 292 S HA 0.893 5.362 4.470 -0.000 0.000 0.300 292 S C -1.223 172.772 174.600 -1.008 0.000 1.147 292 S CA -0.611 57.256 58.200 -0.555 0.000 0.871 292 S CB 1.139 64.194 63.200 -0.242 0.000 1.173 292 S HN 0.459 nan 8.310 nan 0.000 0.510 293 F N 0.155 119.991 119.950 -0.190 0.000 2.565 293 F HA 0.541 5.068 4.527 -0.000 0.000 0.313 293 F C -0.029 175.700 175.800 -0.118 0.000 1.091 293 F CA -0.590 57.272 58.000 -0.230 0.000 0.915 293 F CB 2.352 41.052 39.000 -0.500 0.000 1.208 293 F HN 0.526 nan 8.300 nan 0.000 0.453 294 Q N 3.294 123.147 119.800 0.088 0.000 2.333 294 Q HA 0.670 5.009 4.340 -0.000 0.000 0.268 294 Q C -1.210 174.863 176.000 0.122 0.000 1.007 294 Q CA -0.475 55.375 55.803 0.079 0.000 0.810 294 Q CB 2.664 31.442 28.738 0.067 0.000 1.264 294 Q HN 0.540 nan 8.270 nan 0.000 0.452 295 I N 2.728 123.364 120.570 0.111 0.000 2.530 295 I HA 0.369 4.538 4.170 -0.000 0.000 0.297 295 I C -0.654 175.529 176.117 0.110 0.000 1.011 295 I CA -0.817 60.560 61.300 0.129 0.000 1.107 295 I CB 1.670 39.759 38.000 0.148 0.000 1.285 295 I HN 0.369 nan 8.210 nan 0.000 0.436 296 L N 6.214 127.515 121.223 0.131 0.000 2.283 296 L HA 0.422 4.761 4.340 -0.000 0.000 0.281 296 L C -0.008 176.931 176.870 0.116 0.000 1.033 296 L CA -0.691 54.231 54.840 0.136 0.000 0.848 296 L CB 0.531 42.679 42.059 0.149 0.000 1.226 296 L HN 0.547 nan 8.230 nan 0.000 0.429 297 K N 3.288 123.744 120.400 0.094 0.000 2.319 297 K HA 0.261 4.581 4.320 -0.000 0.000 0.265 297 K C -2.210 174.442 176.600 0.088 0.000 1.000 297 K CA -1.567 54.769 56.287 0.083 0.000 0.943 297 K CB 0.201 32.738 32.500 0.061 0.000 0.950 297 K HN 0.228 nan 8.250 nan 0.000 0.485 298 P HA -0.053 nan 4.420 nan 0.000 0.269 298 P C -0.648 176.694 177.300 0.070 0.000 1.209 298 P CA 0.038 63.189 63.100 0.084 0.000 0.776 298 P CB 0.584 32.332 31.700 0.081 0.000 0.876 299 A N 0.000 122.861 122.820 0.068 0.000 2.254 299 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 299 A CA 0.000 52.072 52.037 0.057 0.000 0.836 299 A CB 0.000 19.031 19.000 0.052 0.000 0.831 299 A HN 0.000 nan 8.150 nan 0.000 0.486