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 1ztu_1_A DATA FIRST_RESID 5 DATA SEQUENCE PLPFFPPLYL GGPEITTENC EREPIHIPGS IQPHGALLTA DGHSGEVLQM DATA SEQUENCE SLNAATFLGQ EPTVLRGQTL AALLPEQWPA LQAALPPGCP DALQYRATLD DATA SEQUENCE WPXXGHLSLT VHRVGELLIL EFEPTEXXXX XXPHALRNAX FALESAPNLR DATA SEQUENCE ALAEVATQTV RELTGFDRVX LYKFAPDATG EVIAEARREG LHAFLGHRFP DATA SEQUENCE ASDIPAQARA LYTRHLLRLT ADTRAAAVPL DPVLNTQTNA PTPLGGAVLR DATA SEQUENCE ATSPXHXQYL RNXGVGSSLS VSVVVGGQLW GLIACHHQTP YVLPPDLRTT DATA SEQUENCE LEYLGRLLSL QVQVKEAHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.056 177.300 -0.407 0.000 1.155 5 P CA 0.000 62.950 63.100 -0.250 0.000 0.800 5 P CB 0.000 31.590 31.700 -0.183 0.000 0.726 6 L N 3.235 124.222 121.223 -0.393 0.000 2.483 6 L HA 0.271 4.611 4.340 0.000 0.000 0.275 6 L C -1.668 174.800 176.870 -0.671 0.000 1.220 6 L CA -0.878 53.712 54.840 -0.417 0.000 0.833 6 L CB -0.799 41.067 42.059 -0.320 0.000 1.102 6 L HN 0.302 nan 8.230 nan 0.000 0.490 7 P HA -0.002 nan 4.420 nan 0.000 0.262 7 P C -0.753 176.255 177.300 -0.487 0.000 1.199 7 P CA 0.078 62.876 63.100 -0.502 0.000 0.763 7 P CB -0.068 31.490 31.700 -0.237 0.000 0.790 8 F N 2.866 122.747 119.950 -0.115 0.000 2.518 8 F HA 0.212 4.740 4.527 0.000 0.000 0.359 8 F C 1.401 177.185 175.800 -0.026 0.000 1.118 8 F CA -0.141 57.794 58.000 -0.108 0.000 1.287 8 F CB -0.267 38.737 39.000 0.007 0.000 1.132 8 F HN 0.226 nan 8.300 nan 0.000 0.587 9 F N 2.669 122.716 119.950 0.161 0.000 2.545 9 F HA 0.146 4.673 4.527 -0.000 0.000 0.348 9 F C -1.613 174.222 175.800 0.058 0.000 1.163 9 F CA -1.888 56.157 58.000 0.075 0.000 1.331 9 F CB 0.109 39.135 39.000 0.043 0.000 1.138 9 F HN 0.233 nan 8.300 nan 0.000 0.602 10 P HA 0.059 nan 4.420 nan 0.000 0.269 10 P C -2.444 174.822 177.300 -0.057 0.000 1.215 10 P CA -0.917 62.207 63.100 0.040 0.000 0.780 10 P CB -0.050 31.645 31.700 -0.010 0.000 0.898 11 P HA 0.110 nan 4.420 nan 0.000 0.274 11 P C 0.908 177.962 177.300 -0.411 0.000 1.246 11 P CA -0.103 62.760 63.100 -0.395 0.000 0.795 11 P CB 0.709 31.926 31.700 -0.805 0.000 1.006 12 L N 0.355 121.426 121.223 -0.253 0.000 2.079 12 L HA -0.212 4.128 4.340 0.000 0.000 0.210 12 L C 2.456 179.274 176.870 -0.087 0.000 1.081 12 L CA 1.903 56.677 54.840 -0.110 0.000 0.752 12 L CB -1.216 40.844 42.059 0.003 0.000 0.896 12 L HN 0.477 nan 8.230 nan 0.000 0.433 13 Y N -1.613 118.686 120.300 -0.002 0.000 2.578 13 Y HA 0.130 4.681 4.550 0.001 0.000 0.297 13 Y C 1.575 177.473 175.900 -0.003 0.000 1.176 13 Y CA 0.129 58.226 58.100 -0.005 0.000 1.315 13 Y CB -0.652 37.804 38.460 -0.008 0.000 1.031 13 Y HN 0.035 nan 8.280 nan 0.000 0.524 14 L N 0.779 121.862 121.223 -0.233 0.000 2.965 14 L HA 0.466 4.806 4.340 0.000 0.000 0.254 14 L C 1.252 178.072 176.870 -0.084 0.000 1.220 14 L CA 0.223 54.995 54.840 -0.114 0.000 1.023 14 L CB 0.326 42.291 42.059 -0.157 0.000 1.355 14 L HN 0.502 nan 8.230 nan 0.000 0.545 15 G N 0.054 108.809 108.800 -0.075 0.000 2.143 15 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 15 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 15 G C 0.579 175.426 174.900 -0.088 0.000 0.991 15 G CA -0.055 45.009 45.100 -0.059 0.000 0.689 15 G HN 0.521 nan 8.290 nan 0.000 0.522 16 G N -0.107 108.624 108.800 -0.115 0.000 2.634 16 G HA2 0.571 4.531 3.960 0.000 0.000 0.255 16 G HA3 0.571 4.531 3.960 0.000 0.000 0.255 16 G C -1.518 173.264 174.900 -0.196 0.000 1.205 16 G CA -0.566 44.448 45.100 -0.143 0.000 0.884 16 G HN 0.257 nan 8.290 nan 0.000 0.549 17 P HA 0.116 nan 4.420 nan 0.000 0.269 17 P C -0.108 177.058 177.300 -0.223 0.000 1.215 17 P CA -0.158 62.702 63.100 -0.400 0.000 0.780 17 P CB 0.587 31.754 31.700 -0.888 0.000 0.898 18 E N 1.581 121.698 120.200 -0.138 0.000 2.373 18 E HA 0.112 4.463 4.350 0.000 0.000 0.267 18 E C 0.223 176.814 176.600 -0.014 0.000 1.032 18 E CA -0.174 56.194 56.400 -0.053 0.000 0.889 18 E CB 0.311 29.992 29.700 -0.032 0.000 0.984 18 E HN 0.254 nan 8.360 nan 0.000 0.425 19 I N 2.574 123.168 120.570 0.041 0.000 2.471 19 I HA 0.076 4.246 4.170 0.000 0.000 0.286 19 I C 1.078 177.238 176.117 0.072 0.000 1.079 19 I CA 0.079 61.433 61.300 0.090 0.000 1.398 19 I CB -0.161 37.902 38.000 0.105 0.000 1.403 19 I HN 0.430 nan 8.210 nan 0.000 0.530 20 T N 0.398 115.003 114.554 0.085 0.000 2.864 20 T HA 0.351 4.701 4.350 0.000 0.000 0.289 20 T C 1.061 175.803 174.700 0.070 0.000 1.082 20 T CA -0.076 62.064 62.100 0.066 0.000 1.009 20 T CB 1.574 70.475 68.868 0.055 0.000 1.234 20 T HN 0.635 nan 8.240 nan 0.000 0.526 21 T N -1.357 113.231 114.554 0.057 0.000 3.007 21 T HA -0.013 4.337 4.350 0.000 0.000 0.270 21 T C 1.218 175.947 174.700 0.047 0.000 1.107 21 T CA 0.726 62.856 62.100 0.049 0.000 1.118 21 T CB -0.347 68.548 68.868 0.044 0.000 0.889 21 T HN 0.641 nan 8.240 nan 0.000 0.506 22 E N 2.294 122.527 120.200 0.056 0.000 2.230 22 E HA -0.019 4.331 4.350 0.000 0.000 0.192 22 E C 1.685 178.327 176.600 0.071 0.000 0.987 22 E CA 0.925 57.358 56.400 0.055 0.000 0.841 22 E CB -0.204 29.529 29.700 0.055 0.000 0.783 22 E HN 0.827 nan 8.360 nan 0.000 0.481 23 N N -0.272 118.496 118.700 0.113 0.000 2.197 23 N HA -0.002 4.738 4.740 0.000 0.000 0.201 23 N C 1.413 176.978 175.510 0.091 0.000 1.148 23 N CA 0.042 53.191 53.050 0.164 0.000 0.883 23 N CB -0.562 38.197 38.487 0.452 0.000 1.012 23 N HN -0.082 nan 8.380 nan 0.000 0.507 24 C N 1.401 120.748 119.300 0.078 0.000 2.212 24 C HA -0.291 4.169 4.460 0.000 0.000 0.218 24 C C 2.308 177.301 174.990 0.005 0.000 1.010 24 C CA 2.118 61.160 59.018 0.039 0.000 1.884 24 C CB -1.016 26.731 27.740 0.011 0.000 1.748 24 C HN 0.582 nan 8.230 nan 0.000 0.370 25 E N 0.118 120.289 120.200 -0.049 0.000 2.265 25 E HA -0.158 4.192 4.350 0.000 0.000 0.196 25 E C 1.813 178.356 176.600 -0.096 0.000 0.996 25 E CA 1.146 57.498 56.400 -0.079 0.000 0.832 25 E CB -0.490 29.136 29.700 -0.123 0.000 0.756 25 E HN 0.810 nan 8.360 nan 0.000 0.491 26 R N 1.469 121.859 120.500 -0.183 0.000 2.393 26 R HA 0.205 4.545 4.340 0.000 0.000 0.244 26 R C 0.586 176.893 176.300 0.012 0.000 0.920 26 R CA -0.132 55.802 56.100 -0.277 0.000 1.076 26 R CB -0.162 29.602 30.300 -0.894 0.000 1.119 26 R HN 0.044 nan 8.270 nan 0.000 0.524 27 E N 4.255 124.535 120.200 0.133 0.000 2.351 27 E HA 0.060 4.411 4.350 0.000 0.000 0.266 27 E C -1.843 174.869 176.600 0.187 0.000 1.031 27 E CA -2.009 54.509 56.400 0.196 0.000 0.911 27 E CB 0.779 30.567 29.700 0.146 0.000 0.986 27 E HN 0.039 nan 8.360 nan 0.000 0.446 28 P HA 0.023 nan 4.420 nan 0.000 0.237 28 P C 0.813 178.152 177.300 0.064 0.000 1.788 28 P CA 0.125 63.279 63.100 0.091 0.000 1.061 28 P CB -0.597 31.133 31.700 0.049 0.000 1.967 29 I N -0.393 120.227 120.570 0.084 0.000 2.567 29 I HA -0.210 3.961 4.170 0.000 0.000 0.257 29 I C 1.891 178.046 176.117 0.063 0.000 1.184 29 I CA 1.122 62.458 61.300 0.060 0.000 1.451 29 I CB -1.184 36.834 38.000 0.031 0.000 1.089 29 I HN 0.187 nan 8.210 nan 0.000 0.441 30 H N 3.062 122.061 119.070 -0.119 0.000 2.551 30 H HA 0.176 4.732 4.556 0.000 0.000 0.266 30 H C 1.095 176.399 175.328 -0.040 0.000 0.977 30 H CA 0.397 56.392 56.048 -0.089 0.000 1.163 30 H CB -0.348 29.325 29.762 -0.148 0.000 1.381 30 H HN 0.681 nan 8.280 nan 0.000 0.581 31 I N -1.389 118.919 120.570 -0.438 0.000 2.913 31 I HA 0.316 4.486 4.170 0.000 0.000 0.334 31 I C -2.329 173.798 176.117 0.018 0.000 1.449 31 I CA -1.941 59.186 61.300 -0.288 0.000 0.867 31 I CB 1.546 39.267 38.000 -0.465 0.000 1.918 31 I HN -0.235 nan 8.210 nan 0.000 0.556 32 P HA 0.057 nan 4.420 nan 0.000 0.242 32 P C 1.277 178.680 177.300 0.172 0.000 1.197 32 P CA 1.269 64.461 63.100 0.155 0.000 0.765 32 P CB 0.159 31.906 31.700 0.079 0.000 0.936 33 G N 0.483 109.302 108.800 0.032 0.000 2.203 33 G HA2 -0.217 3.743 3.960 0.000 0.000 0.263 33 G HA3 -0.217 3.743 3.960 0.000 0.000 0.263 33 G C 0.127 174.926 174.900 -0.169 0.000 1.012 33 G CA 0.527 45.487 45.100 -0.234 0.000 0.749 33 G HN 0.728 nan 8.290 nan 0.000 0.512 34 S N -1.456 114.203 115.700 -0.070 0.000 2.588 34 S HA 0.812 5.283 4.470 0.000 0.000 0.269 34 S C -0.504 174.078 174.600 -0.030 0.000 1.157 34 S CA -0.468 57.701 58.200 -0.052 0.000 0.824 34 S CB 2.454 65.637 63.200 -0.030 0.000 1.126 34 S HN 1.643 nan 8.310 nan 0.000 0.464 35 I N -1.752 118.796 120.570 -0.037 0.000 3.206 35 I HA 0.622 4.793 4.170 0.000 0.000 0.313 35 I C -0.901 175.195 176.117 -0.034 0.000 1.103 35 I CA -1.382 59.892 61.300 -0.045 0.000 0.985 35 I CB 1.704 39.653 38.000 -0.086 0.000 1.240 35 I HN 0.672 nan 8.210 nan 0.000 0.464 36 Q N 2.357 122.131 119.800 -0.043 0.000 2.293 36 Q HA 0.301 4.641 4.340 0.000 0.000 0.251 36 Q C -1.789 174.174 176.000 -0.063 0.000 0.930 36 Q CA -1.647 54.161 55.803 0.009 0.000 0.893 36 Q CB 1.183 29.994 28.738 0.122 0.000 1.215 36 Q HN 0.478 nan 8.270 nan 0.000 0.425 37 P HA -0.202 nan 4.420 nan 0.000 0.225 37 P C 0.592 177.955 177.300 0.105 0.000 1.148 37 P CA 1.311 64.450 63.100 0.066 0.000 0.779 37 P CB 0.027 31.797 31.700 0.117 0.000 0.780 38 H N -0.893 118.221 119.070 0.072 0.000 2.563 38 H HA 0.305 4.862 4.556 0.000 0.000 0.272 38 H C 0.460 175.748 175.328 -0.068 0.000 1.005 38 H CA 0.612 56.733 56.048 0.122 0.000 1.171 38 H CB -0.247 29.565 29.762 0.084 0.000 1.351 38 H HN 0.037 nan 8.280 nan 0.000 0.602 39 G N -0.680 107.688 108.800 -0.721 0.000 2.682 39 G HA2 0.595 4.555 3.960 0.000 0.000 0.290 39 G HA3 0.595 4.555 3.960 0.000 0.000 0.290 39 G C -1.654 172.676 174.900 -0.950 0.000 1.425 39 G CA -0.364 44.118 45.100 -1.029 0.000 0.807 39 G HN 0.503 nan 8.290 nan 0.000 0.482 40 A N -0.653 121.696 122.820 -0.786 0.000 2.356 40 A HA 0.873 5.193 4.320 0.000 0.000 0.323 40 A C -1.230 176.312 177.584 -0.071 0.000 1.119 40 A CA -0.691 51.124 52.037 -0.370 0.000 0.790 40 A CB 1.803 20.604 19.000 -0.333 0.000 1.273 40 A HN 1.306 nan 8.150 nan 0.000 0.452 41 L N 2.346 123.550 121.223 -0.032 0.000 2.441 41 L HA 0.597 4.938 4.340 0.000 0.000 0.270 41 L C -1.527 175.375 176.870 0.054 0.000 0.973 41 L CA -0.493 54.374 54.840 0.044 0.000 0.842 41 L CB 1.192 43.240 42.059 -0.019 0.000 1.239 41 L HN 0.705 nan 8.230 nan 0.000 0.406 42 L N 3.268 124.576 121.223 0.140 0.000 2.344 42 L HA 0.683 5.023 4.340 0.000 0.000 0.272 42 L C 0.081 176.984 176.870 0.055 0.000 1.035 42 L CA -0.657 54.238 54.840 0.093 0.000 0.807 42 L CB 1.974 44.126 42.059 0.155 0.000 1.237 42 L HN 0.595 nan 8.230 nan 0.000 0.442 43 T N -0.881 113.686 114.554 0.021 0.000 2.841 43 T HA 0.840 5.190 4.350 0.000 0.000 0.283 43 T C -0.560 174.146 174.700 0.010 0.000 1.000 43 T CA -0.707 61.395 62.100 0.004 0.000 0.977 43 T CB 2.193 71.053 68.868 -0.015 0.000 0.979 43 T HN 0.771 nan 8.240 nan 0.000 0.446 44 A N 1.899 124.729 122.820 0.017 0.000 2.469 44 A HA 0.671 4.991 4.320 0.000 0.000 0.299 44 A C -0.506 177.098 177.584 0.034 0.000 1.098 44 A CA -0.907 51.139 52.037 0.016 0.000 0.737 44 A CB 1.397 20.407 19.000 0.018 0.000 1.312 44 A HN 0.969 nan 8.150 nan 0.000 0.414 45 D N 1.007 121.424 120.400 0.028 0.000 2.425 45 D HA 0.175 4.815 4.640 0.000 0.000 0.247 45 D C 1.302 177.679 176.300 0.128 0.000 1.147 45 D CA 0.780 54.818 54.000 0.063 0.000 0.879 45 D CB 1.240 42.068 40.800 0.045 0.000 1.179 45 D HN 0.597 nan 8.370 nan 0.000 0.456 46 G N 2.501 111.387 108.800 0.143 0.000 2.625 46 G HA2 -0.241 3.719 3.960 0.000 0.000 0.214 46 G HA3 -0.241 3.719 3.960 0.000 0.000 0.214 46 G C 1.159 176.209 174.900 0.249 0.000 1.132 46 G CA 0.923 46.129 45.100 0.176 0.000 0.782 46 G HN 0.698 nan 8.290 nan 0.000 0.538 47 H N 0.177 119.339 119.070 0.152 0.000 2.338 47 H HA 0.055 4.611 4.556 0.000 0.000 0.291 47 H C 2.569 178.031 175.328 0.223 0.000 0.989 47 H CA 1.517 57.655 56.048 0.150 0.000 1.281 47 H CB -0.162 29.650 29.762 0.083 0.000 1.484 47 H HN 0.159 nan 8.280 nan 0.000 0.576 48 S N -0.764 114.795 115.700 -0.236 0.000 2.414 48 S HA 0.174 4.644 4.470 0.000 0.000 0.227 48 S C 1.961 176.452 174.600 -0.180 0.000 1.022 48 S CA 0.886 58.910 58.200 -0.293 0.000 0.958 48 S CB -0.345 62.715 63.200 -0.234 0.000 0.797 48 S HN 1.026 nan 8.310 nan 0.000 0.493 49 G N 1.030 109.749 108.800 -0.134 0.000 2.175 49 G HA2 -0.284 3.677 3.960 0.000 0.000 0.244 49 G HA3 -0.284 3.677 3.960 0.000 0.000 0.244 49 G C -0.150 174.556 174.900 -0.324 0.000 0.982 49 G CA 0.240 45.068 45.100 -0.454 0.000 0.641 49 G HN 0.764 nan 8.290 nan 0.000 0.527 50 E N 1.078 121.165 120.200 -0.189 0.000 2.417 50 E HA 0.363 4.713 4.350 0.000 0.000 0.261 50 E C 1.133 177.684 176.600 -0.081 0.000 1.000 50 E CA 0.027 56.349 56.400 -0.129 0.000 0.919 50 E CB 0.754 30.401 29.700 -0.088 0.000 0.955 50 E HN 0.844 nan 8.360 nan 0.000 0.455 51 V N 3.867 123.739 119.914 -0.071 0.000 2.521 51 V HA 0.088 4.208 4.120 0.000 0.000 0.286 51 V C 0.855 176.931 176.094 -0.029 0.000 1.034 51 V CA -0.039 62.239 62.300 -0.036 0.000 1.045 51 V CB 0.666 32.474 31.823 -0.026 0.000 0.974 51 V HN 0.764 nan 8.190 nan 0.000 0.480 52 L N 2.374 123.585 121.223 -0.019 0.000 2.488 52 L HA 0.331 4.671 4.340 0.000 0.000 0.186 52 L C 1.299 178.156 176.870 -0.022 0.000 1.124 52 L CA 0.314 55.144 54.840 -0.018 0.000 0.838 52 L CB -0.019 42.034 42.059 -0.011 0.000 1.107 52 L HN 0.670 nan 8.230 nan 0.000 0.494 53 Q N 0.219 120.006 119.800 -0.022 0.000 2.248 53 Q HA 0.621 4.961 4.340 0.000 0.000 0.263 53 Q C -0.957 175.026 176.000 -0.029 0.000 1.007 53 Q CA -0.241 55.543 55.803 -0.031 0.000 0.877 53 Q CB 3.000 31.716 28.738 -0.037 0.000 1.315 53 Q HN 0.087 nan 8.270 nan 0.000 0.454 54 M N 1.649 121.225 119.600 -0.040 0.000 2.274 54 M HA 0.192 4.672 4.480 0.000 0.000 0.272 54 M C -1.197 175.072 176.300 -0.052 0.000 1.053 54 M CA -0.459 54.815 55.300 -0.043 0.000 0.978 54 M CB 1.999 34.569 32.600 -0.050 0.000 1.836 54 M HN 0.815 nan 8.290 nan 0.000 0.484 55 S N 3.905 119.572 115.700 -0.054 0.000 2.546 55 S HA 0.129 4.599 4.470 0.000 0.000 0.290 55 S C 0.786 175.356 174.600 -0.051 0.000 1.290 55 S CA -0.545 57.620 58.200 -0.058 0.000 1.069 55 S CB 0.171 63.331 63.200 -0.067 0.000 0.846 55 S HN 0.714 nan 8.310 nan 0.000 0.495 56 L N 0.924 122.121 121.223 -0.043 0.000 2.622 56 L HA 0.164 4.504 4.340 0.000 0.000 0.233 56 L C 1.511 178.370 176.870 -0.018 0.000 1.156 56 L CA 0.558 55.377 54.840 -0.035 0.000 0.866 56 L CB -1.230 40.809 42.059 -0.034 0.000 0.980 56 L HN 0.792 nan 8.230 nan 0.000 0.448 57 N N 0.743 119.442 118.700 -0.001 0.000 2.280 57 N HA 0.109 4.849 4.740 0.000 0.000 0.192 57 N C 1.478 177.035 175.510 0.079 0.000 1.109 57 N CA 0.667 53.745 53.050 0.047 0.000 0.855 57 N CB 0.078 38.623 38.487 0.096 0.000 0.974 57 N HN 0.347 nan 8.380 nan 0.000 0.482 58 A N 0.932 123.751 122.820 -0.001 0.000 2.024 58 A HA 0.029 4.350 4.320 0.000 0.000 0.220 58 A C 2.433 179.969 177.584 -0.081 0.000 1.164 58 A CA 1.650 53.654 52.037 -0.056 0.000 0.643 58 A CB -0.903 18.018 19.000 -0.130 0.000 0.806 58 A HN 0.461 nan 8.150 nan 0.000 0.451 59 A N -0.535 122.243 122.820 -0.071 0.000 1.884 59 A HA -0.201 4.119 4.320 0.000 0.000 0.219 59 A C 2.297 179.813 177.584 -0.113 0.000 1.197 59 A CA 2.565 54.545 52.037 -0.095 0.000 0.637 59 A CB -1.570 17.389 19.000 -0.069 0.000 0.827 59 A HN 0.478 nan 8.150 nan 0.000 0.450 60 T N -1.160 113.339 114.554 -0.092 0.000 2.778 60 T HA -0.145 4.206 4.350 0.000 0.000 0.269 60 T C 1.176 175.631 174.700 -0.408 0.000 1.050 60 T CA 1.764 63.722 62.100 -0.237 0.000 1.137 60 T CB -0.389 68.311 68.868 -0.280 0.000 0.860 60 T HN 0.478 nan 8.240 nan 0.000 0.468 61 F N -0.574 119.253 119.950 -0.205 0.000 2.720 61 F HA 0.450 4.977 4.527 0.000 0.000 0.301 61 F C 1.468 176.981 175.800 -0.477 0.000 1.103 61 F CA -0.006 57.837 58.000 -0.261 0.000 1.291 61 F CB 0.380 39.242 39.000 -0.230 0.000 1.086 61 F HN 0.017 nan 8.300 nan 0.000 0.592 62 L N -1.603 119.376 121.223 -0.407 0.000 3.086 62 L HA 0.445 4.785 4.340 0.000 0.000 0.274 62 L C 1.682 178.219 176.870 -0.555 0.000 1.184 62 L CA 0.528 54.869 54.840 -0.832 0.000 1.002 62 L CB 0.518 42.006 42.059 -0.952 0.000 1.383 62 L HN 0.253 nan 8.230 nan 0.000 0.582 63 G N 0.947 109.593 108.800 -0.256 0.000 4.526 63 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 63 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 63 G C 0.356 175.213 174.900 -0.072 0.000 1.428 63 G CA 0.290 45.335 45.100 -0.092 0.000 0.928 63 G HN 0.374 nan 8.290 nan 0.000 0.639 64 Q N 2.389 122.150 119.800 -0.066 0.000 2.312 64 Q HA 0.569 4.909 4.340 0.000 0.000 0.236 64 Q C -0.033 175.914 176.000 -0.089 0.000 0.965 64 Q CA -0.082 55.694 55.803 -0.046 0.000 0.894 64 Q CB 1.531 30.272 28.738 0.004 0.000 1.225 64 Q HN 0.740 nan 8.270 nan 0.000 0.478 65 E N 1.046 121.208 120.200 -0.063 0.000 2.222 65 E HA 0.294 4.644 4.350 0.000 0.000 0.267 65 E C -2.261 174.304 176.600 -0.059 0.000 0.963 65 E CA -2.225 54.135 56.400 -0.067 0.000 0.837 65 E CB 0.927 30.596 29.700 -0.051 0.000 1.183 65 E HN 0.178 nan 8.360 nan 0.000 0.403 66 P HA -0.209 nan 4.420 nan 0.000 0.220 66 P C 1.004 178.282 177.300 -0.038 0.000 1.149 66 P CA 1.914 64.984 63.100 -0.050 0.000 0.829 66 P CB -0.048 31.624 31.700 -0.047 0.000 0.772 67 T N -1.952 112.582 114.554 -0.034 0.000 2.788 67 T HA -0.066 4.284 4.350 0.000 0.000 0.268 67 T C 1.300 175.985 174.700 -0.024 0.000 1.044 67 T CA 1.035 63.119 62.100 -0.027 0.000 1.139 67 T CB -0.334 68.520 68.868 -0.023 0.000 0.867 67 T HN 0.012 nan 8.240 nan 0.000 0.454 68 V N 0.850 120.749 119.914 -0.025 0.000 2.771 68 V HA 0.447 4.567 4.120 0.000 0.000 0.355 68 V C -0.048 176.033 176.094 -0.020 0.000 1.289 68 V CA -0.111 62.177 62.300 -0.020 0.000 1.231 68 V CB 0.700 32.516 31.823 -0.013 0.000 1.396 68 V HN 0.247 nan 8.190 nan 0.000 0.628 69 L N 0.666 121.872 121.223 -0.029 0.000 2.746 69 L HA 0.393 4.733 4.340 0.000 0.000 0.230 69 L C 2.189 179.038 176.870 -0.034 0.000 1.034 69 L CA 1.577 56.398 54.840 -0.033 0.000 0.922 69 L CB 0.032 42.058 42.059 -0.056 0.000 1.496 69 L HN 0.447 nan 8.230 nan 0.000 0.498 70 R N -0.515 119.963 120.500 -0.036 0.000 2.339 70 R HA 0.141 4.481 4.340 0.000 0.000 0.199 70 R C 1.465 177.745 176.300 -0.034 0.000 1.018 70 R CA 0.999 57.078 56.100 -0.035 0.000 1.036 70 R CB -0.598 29.682 30.300 -0.034 0.000 0.899 70 R HN 0.307 nan 8.270 nan 0.000 0.473 71 G N 1.441 110.221 108.800 -0.033 0.000 2.699 71 G HA2 -0.179 3.781 3.960 0.000 0.000 0.214 71 G HA3 -0.179 3.781 3.960 0.000 0.000 0.214 71 G C -0.239 174.632 174.900 -0.047 0.000 1.350 71 G CA 0.140 45.219 45.100 -0.035 0.000 0.873 71 G HN 0.455 nan 8.290 nan 0.000 0.570 72 Q N 0.929 120.701 119.800 -0.047 0.000 2.540 72 Q HA 0.378 4.718 4.340 0.000 0.000 0.256 72 Q C 0.488 176.431 176.000 -0.095 0.000 1.084 72 Q CA 0.246 56.010 55.803 -0.065 0.000 0.956 72 Q CB -0.770 27.937 28.738 -0.051 0.000 1.303 72 Q HN 0.473 nan 8.270 nan 0.000 0.509 73 T N -1.985 112.482 114.554 -0.147 0.000 2.824 73 T HA 0.284 4.635 4.350 0.000 0.000 0.277 73 T C 0.794 175.323 174.700 -0.285 0.000 0.975 73 T CA -0.811 61.139 62.100 -0.250 0.000 0.966 73 T CB 0.381 69.043 68.868 -0.342 0.000 1.054 73 T HN 0.358 nan 8.240 nan 0.000 0.533 74 L N 0.942 121.885 121.223 -0.468 0.000 2.217 74 L HA 0.205 4.545 4.340 0.000 0.000 0.211 74 L C 2.839 179.419 176.870 -0.484 0.000 1.107 74 L CA 1.690 56.279 54.840 -0.417 0.000 0.783 74 L CB -1.669 40.109 42.059 -0.468 0.000 0.919 74 L HN 0.970 nan 8.230 nan 0.000 0.442 75 A N -0.955 121.365 122.820 -0.834 0.000 1.972 75 A HA -0.067 4.254 4.320 0.000 0.000 0.219 75 A C 2.392 179.870 177.584 -0.177 0.000 1.169 75 A CA 1.574 53.296 52.037 -0.525 0.000 0.635 75 A CB -0.556 18.150 19.000 -0.489 0.000 0.810 75 A HN 0.376 nan 8.150 nan 0.000 0.446 76 A N -1.070 121.647 122.820 -0.172 0.000 2.030 76 A HA 0.334 4.655 4.320 0.000 0.000 0.215 76 A C 2.003 179.563 177.584 -0.040 0.000 1.164 76 A CA 0.826 52.813 52.037 -0.083 0.000 0.697 76 A CB -0.219 18.735 19.000 -0.078 0.000 0.827 76 A HN 0.417 nan 8.150 nan 0.000 0.457 77 L N -1.275 119.939 121.223 -0.015 0.000 2.253 77 L HA 0.232 4.572 4.340 0.000 0.000 0.205 77 L C 0.080 177.005 176.870 0.093 0.000 1.078 77 L CA 0.537 55.427 54.840 0.083 0.000 0.805 77 L CB 0.051 42.216 42.059 0.177 0.000 0.963 77 L HN 0.215 nan 8.230 nan 0.000 0.459 78 L N 0.953 122.238 121.223 0.103 0.000 2.556 78 L HA 0.256 4.596 4.340 0.000 0.000 0.243 78 L C -1.742 175.208 176.870 0.134 0.000 1.331 78 L CA -1.046 53.881 54.840 0.145 0.000 0.927 78 L CB 0.835 43.049 42.059 0.260 0.000 1.219 78 L HN -0.154 nan 8.230 nan 0.000 0.490 79 P HA -0.164 nan 4.420 nan 0.000 0.221 79 P C 0.866 178.232 177.300 0.110 0.000 1.150 79 P CA 1.171 64.322 63.100 0.085 0.000 0.800 79 P CB 0.335 32.050 31.700 0.025 0.000 0.787 80 E N -0.764 119.488 120.200 0.086 0.000 2.479 80 E HA -0.015 4.336 4.350 0.000 0.000 0.193 80 E C 1.486 178.155 176.600 0.116 0.000 1.049 80 E CA 0.181 56.630 56.400 0.083 0.000 0.870 80 E CB -0.138 29.593 29.700 0.053 0.000 0.944 80 E HN 0.137 nan 8.360 nan 0.000 0.492 81 Q N -0.013 119.885 119.800 0.163 0.000 2.387 81 Q HA 0.077 4.417 4.340 0.000 0.000 0.212 81 Q C 1.466 177.527 176.000 0.102 0.000 0.925 81 Q CA 0.779 56.694 55.803 0.187 0.000 0.901 81 Q CB -0.471 28.445 28.738 0.297 0.000 1.020 81 Q HN 0.432 nan 8.270 nan 0.000 0.545 82 W N 2.540 123.827 121.300 -0.022 0.000 2.290 82 W HA -0.217 4.443 4.660 0.000 0.000 0.323 82 W C -1.235 175.226 176.519 -0.096 0.000 1.260 82 W CA 1.904 59.215 57.345 -0.056 0.000 1.266 82 W CB -1.191 28.258 29.460 -0.019 0.000 1.149 82 W HN 0.151 nan 8.180 nan 0.000 0.482 83 P HA -0.189 nan 4.420 nan 0.000 0.214 83 P C 1.717 178.818 177.300 -0.332 0.000 1.163 83 P CA 3.379 66.281 63.100 -0.330 0.000 0.889 83 P CB -0.639 30.986 31.700 -0.124 0.000 0.790 84 A N -0.788 121.883 122.820 -0.248 0.000 1.969 84 A HA -0.150 4.170 4.320 0.000 0.000 0.218 84 A C 2.248 179.509 177.584 -0.538 0.000 1.169 84 A CA 1.222 53.096 52.037 -0.272 0.000 0.635 84 A CB -1.683 17.250 19.000 -0.112 0.000 0.810 84 A HN 0.171 nan 8.150 nan 0.000 0.445 85 L N -0.759 120.010 121.223 -0.757 0.000 2.046 85 L HA -0.255 4.085 4.340 0.000 0.000 0.208 85 L C 2.727 179.289 176.870 -0.514 0.000 1.077 85 L CA 1.756 56.062 54.840 -0.889 0.000 0.747 85 L CB -0.334 41.408 42.059 -0.529 0.000 0.896 85 L HN 0.485 nan 8.230 nan 0.000 0.432 86 Q N -0.548 118.917 119.800 -0.559 0.000 2.046 86 Q HA -0.197 4.144 4.340 0.000 0.000 0.200 86 Q C 2.310 178.130 176.000 -0.301 0.000 0.975 86 Q CA 1.588 57.094 55.803 -0.495 0.000 0.836 86 Q CB -0.265 28.047 28.738 -0.710 0.000 0.896 86 Q HN 0.696 nan 8.270 nan 0.000 0.428 87 A N 0.945 123.599 122.820 -0.276 0.000 1.972 87 A HA -0.126 4.195 4.320 0.000 0.000 0.219 87 A C 2.205 179.717 177.584 -0.121 0.000 1.169 87 A CA 1.662 53.597 52.037 -0.169 0.000 0.635 87 A CB -0.569 18.345 19.000 -0.144 0.000 0.810 87 A HN 0.404 nan 8.150 nan 0.000 0.446 88 A N -1.076 121.657 122.820 -0.144 0.000 1.970 88 A HA 0.335 4.655 4.320 0.000 0.000 0.216 88 A C 1.137 178.707 177.584 -0.022 0.000 1.170 88 A CA 0.737 52.743 52.037 -0.052 0.000 0.645 88 A CB -0.149 18.846 19.000 -0.007 0.000 0.816 88 A HN 0.406 nan 8.150 nan 0.000 0.447 89 L N 1.553 122.739 121.223 -0.062 0.000 2.679 89 L HA 0.280 4.620 4.340 0.000 0.000 0.238 89 L C -2.597 174.251 176.870 -0.036 0.000 1.330 89 L CA -1.805 53.024 54.840 -0.019 0.000 0.935 89 L CB 1.199 43.261 42.059 0.005 0.000 1.243 89 L HN 0.136 nan 8.230 nan 0.000 0.484 90 P HA 0.247 nan 4.420 nan 0.000 0.274 90 P C -2.624 174.671 177.300 -0.009 0.000 1.237 90 P CA -1.639 61.441 63.100 -0.034 0.000 0.793 90 P CB -0.074 31.608 31.700 -0.030 0.000 0.977 91 P HA 0.116 nan 4.420 nan 0.000 0.267 91 P C 1.013 178.318 177.300 0.009 0.000 1.205 91 P CA 1.149 64.254 63.100 0.008 0.000 0.765 91 P CB -0.129 31.575 31.700 0.007 0.000 0.828 92 G N 1.688 110.498 108.800 0.018 0.000 2.213 92 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 92 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 92 G C 0.397 175.311 174.900 0.023 0.000 0.991 92 G CA -0.133 44.978 45.100 0.018 0.000 0.629 92 G HN 0.865 nan 8.290 nan 0.000 0.517 93 C N 1.100 120.416 119.300 0.026 0.000 2.679 93 C HA 0.607 5.067 4.460 0.000 0.000 0.417 93 C C -0.976 174.042 174.990 0.047 0.000 1.302 93 C CA -1.564 57.473 59.018 0.033 0.000 1.973 93 C CB 0.104 27.864 27.740 0.034 0.000 2.715 93 C HN 0.395 nan 8.230 nan 0.000 0.628 94 P HA 0.183 nan 4.420 nan 0.000 0.271 94 P C 0.607 177.959 177.300 0.086 0.000 1.216 94 P CA 0.257 63.386 63.100 0.050 0.000 0.776 94 P CB 0.460 32.177 31.700 0.029 0.000 0.881 95 D N 2.463 122.924 120.400 0.102 0.000 2.200 95 D HA -0.247 4.393 4.640 0.000 0.000 0.192 95 D C 1.587 178.029 176.300 0.237 0.000 1.008 95 D CA 2.200 56.314 54.000 0.190 0.000 0.872 95 D CB -0.207 40.688 40.800 0.158 0.000 0.923 95 D HN 0.415 nan 8.370 nan 0.000 0.447 96 A N -0.640 122.264 122.820 0.140 0.000 2.238 96 A HA 0.170 4.490 4.320 0.000 0.000 0.210 96 A C 1.113 178.756 177.584 0.098 0.000 1.179 96 A CA -0.278 51.842 52.037 0.138 0.000 0.827 96 A CB -0.101 18.923 19.000 0.040 0.000 0.856 96 A HN 0.268 nan 8.150 nan 0.000 0.488 97 L N 1.233 122.516 121.223 0.101 0.000 2.453 97 L HA 0.210 4.550 4.340 0.000 0.000 0.272 97 L C 0.087 177.033 176.870 0.128 0.000 1.182 97 L CA -0.117 54.779 54.840 0.094 0.000 0.858 97 L CB 0.740 42.850 42.059 0.084 0.000 1.120 97 L HN 0.638 nan 8.230 nan 0.000 0.474 98 Q N 3.969 123.837 119.800 0.113 0.000 2.359 98 Q HA 0.285 4.625 4.340 0.000 0.000 0.274 98 Q C -1.647 174.440 176.000 0.146 0.000 1.074 98 Q CA -0.950 54.935 55.803 0.136 0.000 0.810 98 Q CB 1.885 30.678 28.738 0.090 0.000 1.342 98 Q HN 0.521 nan 8.270 nan 0.000 0.427 99 Y N 2.106 122.430 120.300 0.039 0.000 2.327 99 Y HA 0.486 5.037 4.550 0.000 0.000 0.336 99 Y C -0.990 174.915 175.900 0.009 0.000 1.035 99 Y CA -0.558 57.553 58.100 0.020 0.000 1.165 99 Y CB 1.091 39.560 38.460 0.015 0.000 1.181 99 Y HN 0.595 nan 8.280 nan 0.000 0.494 100 R N 4.167 124.278 120.500 -0.648 0.000 2.637 100 R HA 0.863 5.203 4.340 0.000 0.000 0.291 100 R C -1.589 174.259 176.300 -0.753 0.000 0.963 100 R CA -0.954 54.818 56.100 -0.547 0.000 0.901 100 R CB 1.796 31.946 30.300 -0.251 0.000 1.160 100 R HN 0.815 nan 8.270 nan 0.000 0.457 101 A N 1.146 123.696 122.820 -0.451 0.000 2.512 101 A HA 0.341 4.662 4.320 0.000 0.000 0.294 101 A C -0.535 177.006 177.584 -0.072 0.000 1.054 101 A CA -0.753 51.134 52.037 -0.250 0.000 0.756 101 A CB 1.211 20.094 19.000 -0.194 0.000 1.293 101 A HN 0.665 nan 8.150 nan 0.000 0.395 102 T N 0.541 115.091 114.554 -0.007 0.000 2.856 102 T HA 0.702 5.053 4.350 0.000 0.000 0.292 102 T C -0.133 174.646 174.700 0.131 0.000 0.980 102 T CA -0.262 61.883 62.100 0.075 0.000 1.091 102 T CB 0.424 69.337 68.868 0.075 0.000 0.936 102 T HN 1.736 nan 8.240 nan 0.000 0.503 103 L N -0.351 120.989 121.223 0.194 0.000 2.506 103 L HA 0.829 5.169 4.340 0.000 0.000 0.257 103 L C -1.861 175.144 176.870 0.226 0.000 0.964 103 L CA -1.239 53.715 54.840 0.189 0.000 0.836 103 L CB 2.205 44.379 42.059 0.191 0.000 1.384 103 L HN 0.561 nan 8.230 nan 0.000 0.410 104 D N 0.380 120.847 120.400 0.112 0.000 2.441 104 D HA 0.450 5.091 4.640 0.000 0.000 0.231 104 D C -1.178 175.180 176.300 0.098 0.000 1.073 104 D CA -0.132 53.916 54.000 0.080 0.000 0.850 104 D CB 0.652 41.357 40.800 -0.158 0.000 1.062 104 D HN 0.505 nan 8.370 nan 0.000 0.524 105 W N 2.590 123.905 121.300 0.025 0.000 2.184 105 W HA 0.368 5.028 4.660 0.000 0.000 0.338 105 W C -1.483 175.025 176.519 -0.017 0.000 1.257 105 W CA -1.315 56.035 57.345 0.008 0.000 1.243 105 W CB -0.104 29.364 29.460 0.013 0.000 1.122 105 W HN 0.284 nan 8.180 nan 0.000 0.585 110 H N -1.064 118.080 119.070 0.123 0.000 3.379 110 H HA -0.110 4.446 4.556 0.000 0.000 0.298 110 H C -1.065 174.354 175.328 0.151 0.000 0.834 110 H CA 0.875 56.996 56.048 0.121 0.000 0.911 110 H CB -0.912 28.901 29.762 0.084 0.000 1.500 110 H HN 0.527 nan 8.280 nan 0.000 0.324 111 L N 2.618 124.026 121.223 0.308 0.000 2.385 111 L HA 0.354 4.694 4.340 0.000 0.000 0.273 111 L C 0.113 177.121 176.870 0.230 0.000 0.990 111 L CA -0.115 54.899 54.840 0.289 0.000 0.821 111 L CB 2.123 44.406 42.059 0.373 0.000 1.279 111 L HN 0.523 nan 8.230 nan 0.000 0.412 112 S N 3.659 119.452 115.700 0.156 0.000 2.465 112 S HA 0.533 5.004 4.470 0.000 0.000 0.279 112 S C -0.684 173.907 174.600 -0.016 0.000 1.201 112 S CA -0.469 57.767 58.200 0.060 0.000 1.053 112 S CB 0.301 63.518 63.200 0.029 0.000 0.953 112 S HN 0.471 nan 8.310 nan 0.000 0.488 113 L N 5.999 127.174 121.223 -0.080 0.000 2.282 113 L HA 0.621 4.961 4.340 0.000 0.000 0.288 113 L C -0.418 176.323 176.870 -0.216 0.000 1.033 113 L CA 0.397 55.087 54.840 -0.250 0.000 0.807 113 L CB 1.550 43.496 42.059 -0.187 0.000 1.209 113 L HN 0.607 nan 8.230 nan 0.000 0.423 114 T N 4.818 119.238 114.554 -0.223 0.000 2.840 114 T HA 0.653 5.003 4.350 0.000 0.000 0.287 114 T C -0.863 173.811 174.700 -0.043 0.000 0.991 114 T CA -0.411 61.622 62.100 -0.111 0.000 0.964 114 T CB 1.397 70.221 68.868 -0.074 0.000 0.954 114 T HN 0.350 nan 8.240 nan 0.000 0.438 115 V N 5.288 125.244 119.914 0.069 0.000 2.680 115 V HA 0.665 4.786 4.120 0.000 0.000 0.309 115 V C -0.348 175.870 176.094 0.206 0.000 1.052 115 V CA -0.943 61.434 62.300 0.128 0.000 0.908 115 V CB 1.661 33.610 31.823 0.209 0.000 1.001 115 V HN 1.029 nan 8.190 nan 0.000 0.431 116 H N 3.373 122.475 119.070 0.053 0.000 2.985 116 H HA 0.695 5.251 4.556 0.000 0.000 0.360 116 H C -1.127 174.237 175.328 0.060 0.000 1.221 116 H CA -1.228 54.856 56.048 0.061 0.000 1.121 116 H CB 2.239 32.032 29.762 0.052 0.000 1.854 116 H HN 0.719 nan 8.280 nan 0.000 0.551 117 R N 1.329 121.849 120.500 0.032 0.000 2.494 117 R HA 0.600 4.941 4.340 0.000 0.000 0.305 117 R C -1.716 174.614 176.300 0.051 0.000 0.959 117 R CA -0.897 55.184 56.100 -0.031 0.000 0.864 117 R CB 1.880 32.191 30.300 0.017 0.000 1.159 117 R HN 0.260 nan 8.270 nan 0.000 0.446 118 V N 4.313 124.229 119.914 0.004 0.000 2.357 118 V HA 0.431 4.551 4.120 0.000 0.000 0.284 118 V C 1.276 177.397 176.094 0.047 0.000 1.018 118 V CA 0.327 62.668 62.300 0.068 0.000 0.841 118 V CB 0.540 32.412 31.823 0.081 0.000 0.991 118 V HN 1.154 nan 8.190 nan 0.000 0.437 119 G N 5.040 113.873 108.800 0.055 0.000 2.952 119 G HA2 -0.354 3.606 3.960 0.000 0.000 0.346 119 G HA3 -0.354 3.606 3.960 0.000 0.000 0.346 119 G C 0.640 175.563 174.900 0.038 0.000 1.191 119 G CA 1.174 46.300 45.100 0.044 0.000 0.961 119 G HN 0.691 nan 8.290 nan 0.000 0.588 120 E N -0.120 120.103 120.200 0.038 0.000 2.583 120 E HA 0.448 4.798 4.350 0.000 0.000 0.213 120 E C 0.417 177.045 176.600 0.046 0.000 0.989 120 E CA -0.361 56.067 56.400 0.046 0.000 0.991 120 E CB 0.510 30.239 29.700 0.049 0.000 1.040 120 E HN 0.309 nan 8.360 nan 0.000 0.481 121 L N 2.003 123.241 121.223 0.025 0.000 2.309 121 L HA 0.433 4.773 4.340 0.000 0.000 0.282 121 L C -0.721 176.134 176.870 -0.024 0.000 1.036 121 L CA -0.577 54.267 54.840 0.006 0.000 0.806 121 L CB 1.037 43.090 42.059 -0.011 0.000 1.220 121 L HN -0.001 nan 8.230 nan 0.000 0.429 122 L N 5.423 126.641 121.223 -0.008 0.000 2.307 122 L HA 0.479 4.820 4.340 0.000 0.000 0.282 122 L C -0.454 176.363 176.870 -0.087 0.000 1.051 122 L CA -0.337 54.481 54.840 -0.036 0.000 0.804 122 L CB 1.777 43.873 42.059 0.062 0.000 1.197 122 L HN 0.486 nan 8.230 nan 0.000 0.431 123 I N 4.293 124.734 120.570 -0.216 0.000 2.389 123 I HA 0.318 4.489 4.170 0.000 0.000 0.288 123 I C -1.014 175.047 176.117 -0.094 0.000 0.999 123 I CA -0.512 60.671 61.300 -0.195 0.000 1.129 123 I CB 1.786 39.568 38.000 -0.364 0.000 1.288 123 I HN 0.312 nan 8.210 nan 0.000 0.444 124 L N 7.110 128.318 121.223 -0.025 0.000 2.325 124 L HA 0.450 4.790 4.340 0.000 0.000 0.281 124 L C -0.286 176.516 176.870 -0.113 0.000 1.004 124 L CA -0.284 54.509 54.840 -0.079 0.000 0.823 124 L CB 1.349 43.394 42.059 -0.023 0.000 1.236 124 L HN 0.492 nan 8.230 nan 0.000 0.415 125 E N 3.266 123.331 120.200 -0.225 0.000 2.179 125 E HA 0.597 4.947 4.350 0.000 0.000 0.275 125 E C -1.409 174.971 176.600 -0.367 0.000 0.945 125 E CA -0.513 55.781 56.400 -0.177 0.000 0.792 125 E CB 1.807 31.445 29.700 -0.104 0.000 1.125 125 E HN 0.222 nan 8.360 nan 0.000 0.397 126 F N 1.848 121.712 119.950 -0.144 0.000 2.493 126 F HA 0.305 4.832 4.527 0.000 0.000 0.329 126 F C 0.052 175.718 175.800 -0.224 0.000 1.126 126 F CA -0.740 57.180 58.000 -0.133 0.000 0.937 126 F CB 1.694 40.607 39.000 -0.145 0.000 1.146 126 F HN 0.380 nan 8.300 nan 0.000 0.442 127 E N 3.090 123.333 120.200 0.073 0.000 2.372 127 E HA 0.477 4.828 4.350 0.000 0.000 0.279 127 E C -3.262 173.451 176.600 0.188 0.000 0.946 127 E CA -2.642 53.804 56.400 0.076 0.000 0.769 127 E CB 2.392 32.119 29.700 0.044 0.000 1.230 127 E HN 0.088 nan 8.360 nan 0.000 0.442 128 P HA -0.041 nan 4.420 nan 0.000 0.266 128 P C -0.374 177.019 177.300 0.155 0.000 1.193 128 P CA 0.323 63.557 63.100 0.224 0.000 0.770 128 P CB 1.037 32.874 31.700 0.228 0.000 0.836 129 T N -0.089 114.549 114.554 0.140 0.000 2.661 129 T HA 0.372 4.723 4.350 0.000 0.000 0.305 129 T C -1.272 173.457 174.700 0.049 0.000 1.441 129 T CA -0.428 61.718 62.100 0.078 0.000 0.999 129 T CB 1.129 70.027 68.868 0.049 0.000 1.650 129 T HN 0.252 nan 8.240 nan 0.000 0.489 138 H N 0.359 119.408 119.070 -0.035 0.000 2.855 138 H HA 0.503 5.059 4.556 0.000 0.000 0.259 138 H C 1.317 176.626 175.328 -0.032 0.000 0.972 138 H CA 0.936 56.961 56.048 -0.038 0.000 1.213 138 H CB 0.736 30.479 29.762 -0.032 0.000 1.451 138 H HN 0.139 nan 8.280 nan 0.000 0.484 139 A N 1.330 124.193 122.820 0.072 0.000 2.259 139 A HA -0.069 4.251 4.320 0.000 0.000 0.212 139 A C 2.253 179.810 177.584 -0.045 0.000 1.178 139 A CA 0.849 52.899 52.037 0.022 0.000 0.734 139 A CB -0.583 18.434 19.000 0.027 0.000 0.774 139 A HN 0.435 nan 8.150 nan 0.000 0.481 140 L N -0.762 120.417 121.223 -0.073 0.000 2.071 140 L HA 0.077 4.417 4.340 0.000 0.000 0.201 140 L C 2.292 179.083 176.870 -0.133 0.000 1.076 140 L CA 1.637 56.438 54.840 -0.065 0.000 0.755 140 L CB -0.450 41.600 42.059 -0.015 0.000 0.915 140 L HN 0.314 nan 8.230 nan 0.000 0.445 141 R N 0.204 120.552 120.500 -0.254 0.000 2.261 141 R HA -0.172 4.168 4.340 0.000 0.000 0.236 141 R C 1.513 177.661 176.300 -0.254 0.000 1.141 141 R CA 1.486 57.410 56.100 -0.294 0.000 1.001 141 R CB -0.604 29.396 30.300 -0.501 0.000 0.866 141 R HN 0.583 nan 8.270 nan 0.000 0.468 142 N N 0.549 119.098 118.700 -0.252 0.000 2.124 142 N HA -0.035 4.705 4.740 0.000 0.000 0.188 142 N C 0.929 176.168 175.510 -0.451 0.000 1.045 142 N CA 1.117 54.019 53.050 -0.245 0.000 0.846 142 N CB -0.698 37.719 38.487 -0.117 0.000 1.020 142 N HN 0.187 nan 8.380 nan 0.000 0.432 146 A N 2.064 124.834 122.820 -0.084 0.000 1.908 146 A HA -0.001 4.319 4.320 0.000 0.000 0.218 146 A C 2.064 179.668 177.584 0.034 0.000 1.181 146 A CA 2.186 54.227 52.037 0.006 0.000 0.627 146 A CB -0.920 18.025 19.000 -0.092 0.000 0.818 146 A HN 0.495 nan 8.150 nan 0.000 0.445 147 L N -0.969 120.256 121.223 0.003 0.000 2.083 147 L HA -0.153 4.188 4.340 0.000 0.000 0.209 147 L C 2.732 179.623 176.870 0.035 0.000 1.083 147 L CA 1.314 56.160 54.840 0.010 0.000 0.752 147 L CB -0.413 41.637 42.059 -0.014 0.000 0.899 147 L HN 0.330 nan 8.230 nan 0.000 0.433 148 E N 0.116 120.359 120.200 0.071 0.000 2.072 148 E HA -0.132 4.218 4.350 0.000 0.000 0.190 148 E C 2.140 178.786 176.600 0.076 0.000 0.982 148 E CA 1.496 57.941 56.400 0.075 0.000 0.803 148 E CB 0.033 29.803 29.700 0.117 0.000 0.755 148 E HN 0.454 nan 8.360 nan 0.000 0.453 149 S N -0.454 115.314 115.700 0.113 0.000 2.634 149 S HA 0.377 4.847 4.470 0.000 0.000 0.221 149 S C 0.691 175.341 174.600 0.084 0.000 0.952 149 S CA 0.021 58.280 58.200 0.098 0.000 0.930 149 S CB 0.199 63.477 63.200 0.129 0.000 0.780 149 S HN 0.214 nan 8.310 nan 0.000 0.498 150 A N 3.562 126.426 122.820 0.075 0.000 2.454 150 A HA 0.489 4.809 4.320 0.000 0.000 0.260 150 A C -0.431 177.203 177.584 0.083 0.000 1.106 150 A CA -1.391 50.688 52.037 0.070 0.000 0.780 150 A CB 0.146 19.181 19.000 0.058 0.000 1.044 150 A HN 0.329 nan 8.150 nan 0.000 0.498 151 P HA -0.151 nan 4.420 nan 0.000 0.216 151 P C 0.066 177.446 177.300 0.133 0.000 1.153 151 P CA 1.917 65.075 63.100 0.096 0.000 0.858 151 P CB -0.124 31.619 31.700 0.071 0.000 0.789 152 N N -3.492 115.289 118.700 0.136 0.000 3.344 152 N HA 0.188 4.928 4.740 0.000 0.000 0.296 152 N C 0.295 175.918 175.510 0.187 0.000 1.571 152 N CA -0.842 52.332 53.050 0.207 0.000 0.844 152 N CB -0.154 38.439 38.487 0.176 0.000 1.718 152 N HN -0.256 nan 8.380 nan 0.000 0.589 153 L N -0.276 121.098 121.223 0.252 0.000 2.027 153 L HA 0.176 4.516 4.340 0.000 0.000 0.206 153 L C 2.376 179.317 176.870 0.118 0.000 1.074 153 L CA 1.742 56.649 54.840 0.112 0.000 0.745 153 L CB -0.571 41.496 42.059 0.013 0.000 0.898 153 L HN 0.739 nan 8.230 nan 0.000 0.433 154 R N -0.051 120.531 120.500 0.138 0.000 2.105 154 R HA -0.114 4.226 4.340 0.000 0.000 0.239 154 R C 2.104 178.452 176.300 0.081 0.000 1.135 154 R CA 1.733 57.894 56.100 0.103 0.000 0.967 154 R CB -0.775 29.578 30.300 0.088 0.000 0.861 154 R HN 0.494 nan 8.270 nan 0.000 0.442 155 A N 0.051 122.918 122.820 0.079 0.000 1.929 155 A HA -0.057 4.263 4.320 0.000 0.000 0.216 155 A C 2.060 179.677 177.584 0.055 0.000 1.176 155 A CA 1.228 53.303 52.037 0.064 0.000 0.628 155 A CB -0.591 18.448 19.000 0.065 0.000 0.816 155 A HN 0.374 nan 8.150 nan 0.000 0.444 156 L N -0.282 120.974 121.223 0.055 0.000 2.083 156 L HA -0.047 4.293 4.340 0.000 0.000 0.209 156 L C 2.607 179.496 176.870 0.031 0.000 1.083 156 L CA 2.040 56.898 54.840 0.031 0.000 0.752 156 L CB -0.505 41.559 42.059 0.008 0.000 0.899 156 L HN 0.322 nan 8.230 nan 0.000 0.433 157 A N -0.774 122.079 122.820 0.056 0.000 1.877 157 A HA -0.162 4.158 4.320 0.000 0.000 0.216 157 A C 2.170 179.790 177.584 0.061 0.000 1.186 157 A CA 1.658 53.739 52.037 0.074 0.000 0.620 157 A CB -0.549 18.517 19.000 0.109 0.000 0.822 157 A HN 0.519 nan 8.150 nan 0.000 0.443 158 E N -0.136 120.097 120.200 0.055 0.000 2.106 158 E HA -0.090 4.260 4.350 0.000 0.000 0.192 158 E C 2.227 178.850 176.600 0.038 0.000 0.984 158 E CA 1.198 57.627 56.400 0.048 0.000 0.806 158 E CB -0.584 29.143 29.700 0.045 0.000 0.750 158 E HN 0.388 nan 8.360 nan 0.000 0.458 159 V N 1.773 121.706 119.914 0.032 0.000 2.295 159 V HA -0.252 3.868 4.120 0.000 0.000 0.246 159 V C 2.483 178.585 176.094 0.015 0.000 1.049 159 V CA 1.770 64.081 62.300 0.019 0.000 1.024 159 V CB -0.907 30.924 31.823 0.014 0.000 0.648 159 V HN 0.236 nan 8.190 nan 0.000 0.447 160 A N 0.898 123.728 122.820 0.016 0.000 1.892 160 A HA -0.291 4.030 4.320 0.000 0.000 0.218 160 A C 2.520 180.121 177.584 0.029 0.000 1.188 160 A CA 3.037 55.083 52.037 0.014 0.000 0.631 160 A CB -1.148 17.860 19.000 0.013 0.000 0.822 160 A HN 0.653 nan 8.150 nan 0.000 0.447 161 T N -3.180 111.399 114.554 0.040 0.000 2.857 161 T HA -0.146 4.205 4.350 0.000 0.000 0.266 161 T C 1.940 176.671 174.700 0.052 0.000 1.048 161 T CA 1.585 63.714 62.100 0.049 0.000 1.139 161 T CB -0.309 68.590 68.868 0.052 0.000 0.874 161 T HN 0.362 nan 8.240 nan 0.000 0.455 162 Q N 1.491 121.317 119.800 0.043 0.000 2.084 162 Q HA -0.054 4.287 4.340 0.000 0.000 0.202 162 Q C 2.345 178.366 176.000 0.036 0.000 0.978 162 Q CA 2.223 58.050 55.803 0.040 0.000 0.844 162 Q CB -1.225 27.531 28.738 0.030 0.000 0.898 162 Q HN 0.588 nan 8.270 nan 0.000 0.426 163 T N -0.241 114.328 114.554 0.025 0.000 2.674 163 T HA -0.120 4.230 4.350 0.000 0.000 0.265 163 T C 1.795 176.518 174.700 0.039 0.000 1.039 163 T CA 1.561 63.672 62.100 0.018 0.000 1.150 163 T CB -0.473 68.397 68.868 0.003 0.000 0.864 163 T HN 0.115 nan 8.240 nan 0.000 0.427 164 V N 1.555 121.502 119.914 0.055 0.000 2.287 164 V HA -0.226 3.894 4.120 0.000 0.000 0.248 164 V C 2.590 178.754 176.094 0.116 0.000 1.053 164 V CA 2.130 64.483 62.300 0.088 0.000 1.027 164 V CB -0.631 31.253 31.823 0.100 0.000 0.646 164 V HN 0.369 nan 8.190 nan 0.000 0.447 165 R N 0.151 120.721 120.500 0.116 0.000 2.117 165 R HA -0.230 4.110 4.340 0.000 0.000 0.243 165 R C 2.163 178.508 176.300 0.075 0.000 1.143 165 R CA 2.127 58.303 56.100 0.127 0.000 0.968 165 R CB -0.263 30.104 30.300 0.111 0.000 0.863 165 R HN 0.642 nan 8.270 nan 0.000 0.444 166 E N -0.347 119.882 120.200 0.049 0.000 2.107 166 E HA -0.147 4.203 4.350 0.000 0.000 0.191 166 E C 1.713 178.321 176.600 0.013 0.000 0.982 166 E CA 0.828 57.242 56.400 0.024 0.000 0.809 166 E CB 0.077 29.786 29.700 0.016 0.000 0.756 166 E HN 0.190 nan 8.360 nan 0.000 0.459 167 L N 0.447 121.683 121.223 0.021 0.000 2.023 167 L HA -0.124 4.216 4.340 0.000 0.000 0.205 167 L C 2.698 179.558 176.870 -0.016 0.000 1.073 167 L CA 2.148 56.995 54.840 0.011 0.000 0.745 167 L CB -1.464 40.612 42.059 0.029 0.000 0.900 167 L HN 0.272 nan 8.230 nan 0.000 0.435 168 T N -4.217 110.326 114.554 -0.019 0.000 2.978 168 T HA 0.192 4.543 4.350 0.000 0.000 0.262 168 T C 1.605 176.152 174.700 -0.255 0.000 1.063 168 T CA 0.735 62.744 62.100 -0.151 0.000 1.140 168 T CB -0.178 68.614 68.868 -0.126 0.000 0.886 168 T HN 0.402 nan 8.240 nan 0.000 0.470 169 G N 1.029 109.757 108.800 -0.120 0.000 2.162 169 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 169 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 169 G C -0.036 174.816 174.900 -0.080 0.000 0.976 169 G CA -0.070 44.957 45.100 -0.122 0.000 0.655 169 G HN 0.517 nan 8.290 nan 0.000 0.533 170 F N 1.394 121.364 119.950 0.034 0.000 2.595 170 F HA 0.211 4.739 4.527 0.000 0.000 0.359 170 F C 1.712 177.655 175.800 0.238 0.000 1.147 170 F CA 0.290 58.389 58.000 0.165 0.000 1.341 170 F CB 0.477 39.568 39.000 0.152 0.000 1.104 170 F HN 0.012 nan 8.300 nan 0.000 0.603 171 D N 0.826 121.588 120.400 0.602 0.000 2.178 171 D HA -0.098 4.543 4.640 0.000 0.000 0.202 171 D C 0.817 177.234 176.300 0.194 0.000 0.974 171 D CA 1.350 55.513 54.000 0.273 0.000 0.841 171 D CB 0.190 41.063 40.800 0.121 0.000 0.953 171 D HN 0.310 nan 8.370 nan 0.000 0.478 172 R N 0.257 120.877 120.500 0.201 0.000 2.510 172 R HA 0.406 4.746 4.340 0.000 0.000 0.287 172 R C -1.405 174.902 176.300 0.012 0.000 1.084 172 R CA -0.297 55.864 56.100 0.102 0.000 0.934 172 R CB 1.787 32.152 30.300 0.108 0.000 1.201 172 R HN -0.207 nan 8.270 nan 0.000 0.431 176 Y N 4.645 124.868 120.300 -0.129 0.000 2.326 176 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 176 Y C -0.153 175.485 175.900 -0.437 0.000 1.023 176 Y CA -0.074 57.865 58.100 -0.268 0.000 1.143 176 Y CB 0.986 39.244 38.460 -0.337 0.000 1.183 176 Y HN 0.676 nan 8.280 nan 0.000 0.485 177 K N 6.366 126.270 120.400 -0.826 0.000 2.345 177 K HA 0.423 4.743 4.320 0.000 0.000 0.255 177 K C -1.952 174.094 176.600 -0.923 0.000 0.934 177 K CA -0.495 55.235 56.287 -0.928 0.000 0.801 177 K CB 0.816 32.787 32.500 -0.882 0.000 1.137 177 K HN 0.549 nan 8.250 nan 0.000 0.424 178 F N 2.700 122.308 119.950 -0.571 0.000 2.410 178 F HA 0.396 4.923 4.527 0.000 0.000 0.348 178 F C 0.892 176.491 175.800 -0.336 0.000 1.106 178 F CA -0.414 57.369 58.000 -0.362 0.000 1.163 178 F CB 1.487 40.365 39.000 -0.203 0.000 1.129 178 F HN 0.670 nan 8.300 nan 0.000 0.516 179 A N 5.372 128.161 122.820 -0.052 0.000 2.272 179 A HA 0.398 4.718 4.320 0.000 0.000 0.275 179 A C -1.356 176.219 177.584 -0.014 0.000 1.096 179 A CA -1.278 50.722 52.037 -0.062 0.000 0.822 179 A CB -0.071 18.893 19.000 -0.060 0.000 1.088 179 A HN 0.578 nan 8.150 nan 0.000 0.495 180 P HA -0.182 nan 4.420 nan 0.000 0.218 180 P C 0.325 177.618 177.300 -0.011 0.000 1.148 180 P CA 1.767 64.861 63.100 -0.010 0.000 0.822 180 P CB -0.157 31.540 31.700 -0.006 0.000 0.784 181 D N -1.329 119.068 120.400 -0.006 0.000 2.328 181 D HA 0.214 4.854 4.640 0.000 0.000 0.226 181 D C 1.046 177.352 176.300 0.009 0.000 1.066 181 D CA 0.287 54.285 54.000 -0.004 0.000 0.861 181 D CB -0.346 40.452 40.800 -0.003 0.000 0.912 181 D HN 0.223 nan 8.370 nan 0.000 0.521 182 A N -0.693 122.144 122.820 0.029 0.000 3.526 182 A HA -0.167 4.153 4.320 0.000 0.000 0.254 182 A C 0.981 178.684 177.584 0.199 0.000 1.109 182 A CA 1.040 53.120 52.037 0.071 0.000 1.395 182 A CB -2.920 16.075 19.000 -0.008 0.000 1.057 182 A HN 0.747 nan 8.150 nan 0.000 0.901 183 T N -0.417 114.212 114.554 0.125 0.000 2.901 183 T HA 0.543 4.894 4.350 0.000 0.000 0.301 183 T C 0.664 175.392 174.700 0.046 0.000 1.012 183 T CA 0.368 62.539 62.100 0.118 0.000 1.135 183 T CB 1.503 70.398 68.868 0.046 0.000 0.936 183 T HN 1.839 nan 8.240 nan 0.000 0.539 184 G N 0.954 109.744 108.800 -0.017 0.000 2.462 184 G HA2 0.562 4.522 3.960 0.000 0.000 0.319 184 G HA3 0.562 4.522 3.960 0.000 0.000 0.319 184 G C -1.149 173.432 174.900 -0.531 0.000 1.171 184 G CA -0.829 43.863 45.100 -0.679 0.000 0.920 184 G HN 0.941 nan 8.290 nan 0.000 0.499 185 E N -0.283 119.469 120.200 -0.747 0.000 2.292 185 E HA 0.385 4.736 4.350 0.000 0.000 0.272 185 E C -1.214 175.226 176.600 -0.267 0.000 0.881 185 E CA -0.694 55.513 56.400 -0.323 0.000 0.754 185 E CB 2.550 32.110 29.700 -0.233 0.000 1.201 185 E HN 0.207 nan 8.360 nan 0.000 0.425 186 V N 6.755 126.705 119.914 0.059 0.000 2.370 186 V HA 0.065 4.186 4.120 0.000 0.000 0.257 186 V C 1.143 177.275 176.094 0.063 0.000 1.064 186 V CA 0.319 62.697 62.300 0.131 0.000 0.975 186 V CB -0.035 31.966 31.823 0.298 0.000 1.067 186 V HN 0.629 nan 8.190 nan 0.000 0.485 187 I N 2.233 122.810 120.570 0.012 0.000 3.783 187 I HA 0.651 4.821 4.170 0.000 0.000 0.310 187 I C 0.782 176.934 176.117 0.059 0.000 1.274 187 I CA 0.337 61.650 61.300 0.021 0.000 1.294 187 I CB 0.285 38.285 38.000 0.001 0.000 1.051 187 I HN 0.492 nan 8.210 nan 0.000 0.435 188 A N 0.977 123.841 122.820 0.073 0.000 2.574 188 A HA 0.755 5.075 4.320 0.000 0.000 0.297 188 A C -1.184 176.450 177.584 0.083 0.000 1.062 188 A CA -0.427 51.655 52.037 0.076 0.000 0.686 188 A CB 1.582 20.626 19.000 0.074 0.000 1.285 188 A HN 0.305 nan 8.150 nan 0.000 0.403 189 E N 0.689 120.937 120.200 0.079 0.000 2.291 189 E HA 0.627 4.977 4.350 0.000 0.000 0.276 189 E C -1.050 175.589 176.600 0.066 0.000 0.896 189 E CA -0.565 55.886 56.400 0.084 0.000 0.774 189 E CB 1.893 31.661 29.700 0.114 0.000 1.227 189 E HN 1.218 nan 8.360 nan 0.000 0.413 190 A N 4.611 127.469 122.820 0.062 0.000 2.318 190 A HA 0.822 5.142 4.320 0.000 0.000 0.317 190 A C -0.814 176.810 177.584 0.067 0.000 1.159 190 A CA -0.728 51.345 52.037 0.059 0.000 0.799 190 A CB 0.779 19.815 19.000 0.060 0.000 1.194 190 A HN 0.705 nan 8.150 nan 0.000 0.479 191 R N 1.698 122.235 120.500 0.061 0.000 2.643 191 R HA 0.601 4.942 4.340 0.000 0.000 0.269 191 R C -0.449 175.884 176.300 0.053 0.000 1.037 191 R CA -0.973 55.166 56.100 0.065 0.000 0.894 191 R CB 1.240 31.573 30.300 0.055 0.000 1.238 191 R HN 0.703 nan 8.270 nan 0.000 0.459 192 R N 1.306 121.842 120.500 0.059 0.000 2.619 192 R HA -0.114 4.227 4.340 0.000 0.000 0.268 192 R C -0.353 175.961 176.300 0.024 0.000 0.990 192 R CA 0.299 56.423 56.100 0.041 0.000 1.092 192 R CB 0.505 30.827 30.300 0.036 0.000 0.935 192 R HN 0.731 nan 8.270 nan 0.000 0.415 193 E N 2.044 122.254 120.200 0.017 0.000 2.373 193 E HA 0.186 4.537 4.350 0.000 0.000 0.267 193 E C 0.578 177.180 176.600 0.004 0.000 1.032 193 E CA 1.207 57.613 56.400 0.009 0.000 0.889 193 E CB 0.881 30.587 29.700 0.009 0.000 0.984 193 E HN 0.696 nan 8.360 nan 0.000 0.425 194 G N 3.244 112.044 108.800 0.001 0.000 2.179 194 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 194 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 194 G C -0.093 174.807 174.900 -0.000 0.000 0.990 194 G CA 0.050 45.150 45.100 0.001 0.000 0.646 194 G HN 0.432 nan 8.290 nan 0.000 0.517 195 L N 0.830 122.048 121.223 -0.007 0.000 2.334 195 L HA 0.551 4.891 4.340 0.000 0.000 0.277 195 L C 0.820 177.674 176.870 -0.027 0.000 1.075 195 L CA -1.221 53.608 54.840 -0.018 0.000 0.804 195 L CB 1.044 43.087 42.059 -0.026 0.000 1.174 195 L HN 0.259 nan 8.230 nan 0.000 0.438 196 H N 1.889 120.876 119.070 -0.138 0.000 2.803 196 H HA 0.309 4.866 4.556 0.000 0.000 0.330 196 H C 0.059 175.245 175.328 -0.237 0.000 1.057 196 H CA -0.154 55.799 56.048 -0.159 0.000 1.458 196 H CB 1.005 30.662 29.762 -0.175 0.000 1.470 196 H HN 0.704 nan 8.280 nan 0.000 0.560 197 A N 4.989 127.521 122.820 -0.479 0.000 2.462 197 A HA 0.106 4.427 4.320 0.000 0.000 0.243 197 A C 0.296 177.787 177.584 -0.155 0.000 1.076 197 A CA -0.171 51.720 52.037 -0.243 0.000 0.773 197 A CB -0.077 18.836 19.000 -0.145 0.000 1.010 197 A HN 0.936 nan 8.150 nan 0.000 0.493 198 F N 1.223 121.242 119.950 0.116 0.000 2.656 198 F HA 0.139 4.666 4.527 0.000 0.000 0.291 198 F C 1.228 177.218 175.800 0.317 0.000 1.122 198 F CA -0.369 57.776 58.000 0.243 0.000 1.427 198 F CB 0.346 39.498 39.000 0.253 0.000 1.125 198 F HN 0.412 nan 8.300 nan 0.000 0.583 199 L N 1.607 123.041 121.223 0.351 0.000 2.706 199 L HA -0.067 4.273 4.340 0.000 0.000 0.282 199 L C 1.178 178.152 176.870 0.173 0.000 1.219 199 L CA 1.731 56.701 54.840 0.217 0.000 0.935 199 L CB -0.240 41.890 42.059 0.117 0.000 1.204 199 L HN 0.613 nan 8.230 nan 0.000 0.491 200 G N 3.203 112.069 108.800 0.110 0.000 2.199 200 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 200 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 200 G C 0.221 175.059 174.900 -0.103 0.000 0.982 200 G CA 0.424 45.513 45.100 -0.018 0.000 0.632 200 G HN 0.791 nan 8.290 nan 0.000 0.529 201 H N 0.578 119.678 119.070 0.049 0.000 2.562 201 H HA 0.708 5.265 4.556 0.000 0.000 0.352 201 H C 0.915 176.068 175.328 -0.291 0.000 1.125 201 H CA 0.193 56.181 56.048 -0.100 0.000 1.379 201 H CB 0.608 30.366 29.762 -0.007 0.000 1.464 201 H HN 0.342 nan 8.280 nan 0.000 0.563 202 R N 2.181 122.436 120.500 -0.409 0.000 2.711 202 R HA 0.459 4.799 4.340 0.000 0.000 0.284 202 R C -1.227 174.699 176.300 -0.624 0.000 0.968 202 R CA -0.751 55.131 56.100 -0.363 0.000 0.924 202 R CB 1.561 31.750 30.300 -0.185 0.000 1.162 202 R HN 0.402 nan 8.270 nan 0.000 0.465 203 F N 1.666 121.668 119.950 0.086 0.000 2.576 203 F HA 0.432 4.959 4.527 0.000 0.000 0.313 203 F C -1.918 173.938 175.800 0.093 0.000 1.078 203 F CA -2.540 55.528 58.000 0.114 0.000 0.921 203 F CB 1.704 40.804 39.000 0.167 0.000 1.232 203 F HN 0.297 nan 8.300 nan 0.000 0.459 204 P HA 0.081 nan 4.420 nan 0.000 0.269 204 P C 0.151 177.548 177.300 0.163 0.000 1.209 204 P CA 0.044 63.233 63.100 0.148 0.000 0.776 204 P CB 1.026 32.788 31.700 0.103 0.000 0.876 205 A N 3.085 125.982 122.820 0.127 0.000 1.948 205 A HA -0.216 4.104 4.320 0.000 0.000 0.220 205 A C 2.064 179.701 177.584 0.089 0.000 1.177 205 A CA 2.393 54.506 52.037 0.127 0.000 0.636 205 A CB -1.726 17.315 19.000 0.068 0.000 0.815 205 A HN 0.654 nan 8.150 nan 0.000 0.449 206 S N -0.032 115.700 115.700 0.052 0.000 2.507 206 S HA -0.103 4.368 4.470 0.000 0.000 0.235 206 S C 1.051 175.645 174.600 -0.009 0.000 0.988 206 S CA 1.099 59.308 58.200 0.015 0.000 0.944 206 S CB -0.334 62.871 63.200 0.009 0.000 0.762 206 S HN 0.543 nan 8.310 nan 0.000 0.526 207 D N 1.701 122.099 120.400 -0.004 0.000 2.224 207 D HA 0.127 4.768 4.640 0.000 0.000 0.205 207 D C 0.338 176.583 176.300 -0.092 0.000 0.965 207 D CA 0.781 54.714 54.000 -0.112 0.000 0.852 207 D CB -0.043 40.668 40.800 -0.147 0.000 0.947 207 D HN 0.474 nan 8.370 nan 0.000 0.494 208 I N 1.965 122.545 120.570 0.018 0.000 2.495 208 I HA 0.240 4.410 4.170 0.000 0.000 0.277 208 I C -2.435 173.689 176.117 0.011 0.000 1.045 208 I CA -2.020 59.304 61.300 0.040 0.000 1.135 208 I CB 2.143 40.263 38.000 0.200 0.000 1.241 208 I HN -0.268 nan 8.210 nan 0.000 0.469 209 P HA 0.198 nan 4.420 nan 0.000 0.276 209 P C 0.757 177.997 177.300 -0.101 0.000 1.261 209 P CA -0.303 62.762 63.100 -0.058 0.000 0.800 209 P CB 1.278 32.949 31.700 -0.048 0.000 1.066 210 A N 1.222 123.983 122.820 -0.098 0.000 1.892 210 A HA -0.260 4.061 4.320 0.000 0.000 0.218 210 A C 2.146 179.660 177.584 -0.115 0.000 1.188 210 A CA 2.236 54.202 52.037 -0.119 0.000 0.631 210 A CB -1.600 17.330 19.000 -0.116 0.000 0.822 210 A HN 0.715 nan 8.150 nan 0.000 0.447 211 Q N -0.101 119.660 119.800 -0.064 0.000 2.124 211 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 211 Q C 2.024 177.928 176.000 -0.160 0.000 0.977 211 Q CA 2.056 57.874 55.803 0.025 0.000 0.850 211 Q CB -0.700 28.213 28.738 0.292 0.000 0.901 211 Q HN 0.558 nan 8.270 nan 0.000 0.429 212 A N 1.558 124.212 122.820 -0.276 0.000 1.872 212 A HA -0.085 4.235 4.320 0.000 0.000 0.214 212 A C 2.303 179.378 177.584 -0.849 0.000 1.187 212 A CA 1.142 52.790 52.037 -0.648 0.000 0.614 212 A CB -0.474 18.202 19.000 -0.539 0.000 0.826 212 A HN 0.390 nan 8.150 nan 0.000 0.442 213 R N -0.485 119.776 120.500 -0.399 0.000 2.105 213 R HA -0.147 4.193 4.340 0.000 0.000 0.239 213 R C 2.394 178.590 176.300 -0.173 0.000 1.135 213 R CA 1.307 57.267 56.100 -0.234 0.000 0.967 213 R CB -0.393 29.746 30.300 -0.268 0.000 0.861 213 R HN 0.540 nan 8.270 nan 0.000 0.442 214 A N 0.843 123.551 122.820 -0.186 0.000 1.872 214 A HA -0.117 4.203 4.320 0.000 0.000 0.214 214 A C 2.022 179.549 177.584 -0.094 0.000 1.187 214 A CA 0.808 52.779 52.037 -0.110 0.000 0.614 214 A CB -0.474 18.480 19.000 -0.076 0.000 0.826 214 A HN 0.253 nan 8.150 nan 0.000 0.442 215 L N -1.294 119.829 121.223 -0.166 0.000 2.187 215 L HA -0.151 4.189 4.340 0.000 0.000 0.213 215 L C 1.568 178.508 176.870 0.116 0.000 1.100 215 L CA 1.707 56.504 54.840 -0.071 0.000 0.765 215 L CB -0.646 41.323 42.059 -0.151 0.000 0.904 215 L HN 0.479 nan 8.230 nan 0.000 0.437 216 Y N -1.141 119.161 120.300 0.002 0.000 2.471 216 Y HA 0.155 4.705 4.550 0.001 0.000 0.286 216 Y C 2.144 178.046 175.900 0.004 0.000 1.188 216 Y CA 0.432 58.542 58.100 0.017 0.000 1.286 216 Y CB -1.184 37.289 38.460 0.022 0.000 1.072 216 Y HN 0.185 nan 8.280 nan 0.000 0.517 217 T N -0.778 113.839 114.554 0.106 0.000 3.023 217 T HA 0.038 4.388 4.350 0.000 0.000 0.249 217 T C 1.610 176.306 174.700 -0.007 0.000 1.050 217 T CA 0.310 62.437 62.100 0.044 0.000 1.088 217 T CB 0.187 69.056 68.868 0.002 0.000 0.946 217 T HN 0.409 nan 8.240 nan 0.000 0.480 218 R N 0.304 120.765 120.500 -0.064 0.000 2.508 218 R HA 0.275 4.615 4.340 0.000 0.000 0.300 218 R C -0.237 175.811 176.300 -0.420 0.000 0.970 218 R CA -0.258 55.714 56.100 -0.214 0.000 1.102 218 R CB 0.192 30.331 30.300 -0.268 0.000 1.246 218 R HN 0.212 nan 8.270 nan 0.000 0.539 219 H N 1.329 120.436 119.070 0.061 0.000 2.488 219 H HA 0.174 4.730 4.556 0.000 0.000 0.237 219 H C 0.333 175.685 175.328 0.040 0.000 1.395 219 H CA -0.821 55.253 56.048 0.043 0.000 1.491 219 H CB 1.406 31.193 29.762 0.041 0.000 1.567 219 H HN -0.037 nan 8.280 nan 0.000 0.508 220 L N 1.133 122.422 121.223 0.110 0.000 2.349 220 L HA -0.060 4.280 4.340 0.000 0.000 0.220 220 L C 0.926 177.797 176.870 0.002 0.000 1.130 220 L CA 1.267 56.137 54.840 0.051 0.000 0.791 220 L CB -0.586 41.492 42.059 0.033 0.000 0.918 220 L HN 0.377 nan 8.230 nan 0.000 0.444 221 L N 0.477 121.704 121.223 0.006 0.000 2.422 221 L HA 0.619 4.959 4.340 0.000 0.000 0.264 221 L C -0.886 175.959 176.870 -0.042 0.000 0.984 221 L CA -0.737 54.080 54.840 -0.037 0.000 0.819 221 L CB 1.749 43.801 42.059 -0.012 0.000 1.330 221 L HN 0.131 nan 8.230 nan 0.000 0.410 222 R N 5.796 126.248 120.500 -0.080 0.000 2.643 222 R HA 0.688 5.028 4.340 0.000 0.000 0.269 222 R C -2.293 173.989 176.300 -0.029 0.000 1.037 222 R CA -0.771 55.303 56.100 -0.042 0.000 0.894 222 R CB 1.420 31.707 30.300 -0.022 0.000 1.238 222 R HN 0.679 nan 8.270 nan 0.000 0.459 223 L N -1.139 120.099 121.223 0.024 0.000 2.469 223 L HA 0.737 5.077 4.340 0.000 0.000 0.256 223 L C -1.360 175.558 176.870 0.081 0.000 1.006 223 L CA -0.576 54.289 54.840 0.042 0.000 0.832 223 L CB 2.101 44.180 42.059 0.034 0.000 1.421 223 L HN 0.637 nan 8.230 nan 0.000 0.410 224 T N 1.387 115.993 114.554 0.086 0.000 2.842 224 T HA 0.562 4.913 4.350 0.000 0.000 0.308 224 T C 1.062 175.799 174.700 0.062 0.000 1.041 224 T CA 0.238 62.395 62.100 0.094 0.000 0.964 224 T CB 1.583 70.515 68.868 0.106 0.000 0.972 224 T HN 0.810 nan 8.240 nan 0.000 0.460 225 A N 2.413 125.244 122.820 0.019 0.000 1.930 225 A HA 0.043 4.363 4.320 0.000 0.000 0.217 225 A C 0.989 178.588 177.584 0.025 0.000 1.175 225 A CA 1.041 53.029 52.037 -0.082 0.000 0.627 225 A CB 0.007 18.758 19.000 -0.415 0.000 0.815 225 A HN 0.659 nan 8.150 nan 0.000 0.443 226 D N -1.920 118.516 120.400 0.059 0.000 2.788 226 D HA 0.277 4.917 4.640 0.000 0.000 0.247 226 D C 0.703 177.040 176.300 0.062 0.000 1.236 226 D CA 0.384 54.428 54.000 0.073 0.000 0.898 226 D CB 1.558 42.407 40.800 0.080 0.000 1.401 226 D HN 0.100 nan 8.370 nan 0.000 0.549 227 T N 0.765 115.344 114.554 0.042 0.000 3.085 227 T HA -0.004 4.346 4.350 0.000 0.000 0.263 227 T C 1.009 175.719 174.700 0.016 0.000 1.127 227 T CA 0.263 62.373 62.100 0.016 0.000 1.103 227 T CB -0.075 68.777 68.868 -0.026 0.000 0.921 227 T HN 0.481 nan 8.240 nan 0.000 0.510 228 R N 0.968 121.484 120.500 0.027 0.000 2.816 228 R HA 0.731 5.072 4.340 0.000 0.000 0.382 228 R C -0.386 175.937 176.300 0.039 0.000 1.140 228 R CA -0.585 55.531 56.100 0.026 0.000 1.050 228 R CB 0.357 30.667 30.300 0.017 0.000 1.396 228 R HN 0.227 nan 8.270 nan 0.000 0.583 229 A N 1.021 123.871 122.820 0.050 0.000 2.304 229 A HA 0.724 5.044 4.320 0.000 0.000 0.314 229 A C 0.162 177.780 177.584 0.056 0.000 1.187 229 A CA -0.736 51.338 52.037 0.061 0.000 0.810 229 A CB 1.002 20.053 19.000 0.085 0.000 1.183 229 A HN 0.497 nan 8.150 nan 0.000 0.487 230 A N 2.144 124.993 122.820 0.048 0.000 2.520 230 A HA 0.517 4.837 4.320 0.000 0.000 0.245 230 A C 0.932 178.542 177.584 0.043 0.000 1.072 230 A CA 0.431 52.493 52.037 0.041 0.000 0.761 230 A CB -0.234 18.786 19.000 0.033 0.000 1.004 230 A HN 2.137 nan 8.150 nan 0.000 0.499 231 A N 2.064 124.907 122.820 0.038 0.000 2.462 231 A HA 0.462 4.783 4.320 0.000 0.000 0.243 231 A C 0.392 177.985 177.584 0.014 0.000 1.076 231 A CA 0.337 52.391 52.037 0.029 0.000 0.773 231 A CB 0.097 19.115 19.000 0.031 0.000 1.010 231 A HN 2.140 nan 8.150 nan 0.000 0.493 232 V N 3.693 123.608 119.914 0.001 0.000 2.370 232 V HA 0.599 4.720 4.120 0.000 0.000 0.279 232 V C -2.445 173.629 176.094 -0.034 0.000 1.029 232 V CA -2.337 59.956 62.300 -0.011 0.000 0.870 232 V CB 1.430 33.252 31.823 -0.003 0.000 0.984 232 V HN 0.802 nan 8.190 nan 0.000 0.451 233 P HA 0.209 nan 4.420 nan 0.000 0.271 233 P C -0.290 176.959 177.300 -0.085 0.000 1.218 233 P CA -0.153 62.900 63.100 -0.079 0.000 0.780 233 P CB 0.786 32.435 31.700 -0.084 0.000 0.901 234 L N 2.017 123.174 121.223 -0.111 0.000 2.426 234 L HA 0.231 4.572 4.340 0.000 0.000 0.271 234 L C 0.775 177.581 176.870 -0.107 0.000 1.169 234 L CA 0.370 55.148 54.840 -0.102 0.000 0.836 234 L CB -0.093 41.901 42.059 -0.110 0.000 1.112 234 L HN 0.370 nan 8.230 nan 0.000 0.465 235 D N 3.834 124.186 120.400 -0.080 0.000 2.629 235 D HA 0.395 5.035 4.640 0.000 0.000 0.250 235 D C -2.485 173.781 176.300 -0.058 0.000 1.126 235 D CA -1.528 52.430 54.000 -0.071 0.000 0.852 235 D CB 2.029 42.794 40.800 -0.057 0.000 1.335 235 D HN 0.115 nan 8.370 nan 0.000 0.518 236 P HA -0.005 nan 4.420 nan 0.000 0.272 236 P C 0.916 178.158 177.300 -0.097 0.000 1.240 236 P CA -0.428 62.633 63.100 -0.064 0.000 0.791 236 P CB 1.068 32.742 31.700 -0.043 0.000 0.978 237 V N -0.092 119.738 119.914 -0.141 0.000 2.515 237 V HA -0.137 3.984 4.120 0.000 0.000 0.250 237 V C 1.320 177.299 176.094 -0.191 0.000 1.058 237 V CA 1.419 63.565 62.300 -0.256 0.000 1.064 237 V CB -0.907 30.647 31.823 -0.449 0.000 0.675 237 V HN 0.372 nan 8.190 nan 0.000 0.461 238 L N 0.980 122.152 121.223 -0.084 0.000 2.357 238 L HA 0.396 4.736 4.340 0.000 0.000 0.273 238 L C 0.216 177.076 176.870 -0.017 0.000 1.080 238 L CA -0.575 54.256 54.840 -0.016 0.000 0.803 238 L CB -0.020 42.056 42.059 0.028 0.000 1.174 238 L HN 0.204 nan 8.230 nan 0.000 0.443 239 N N 0.880 119.579 118.700 -0.002 0.000 2.434 239 N HA -0.050 4.690 4.740 0.000 0.000 0.268 239 N C 1.103 176.617 175.510 0.007 0.000 1.256 239 N CA 0.406 53.456 53.050 0.000 0.000 0.914 239 N CB 0.756 39.249 38.487 0.009 0.000 1.088 239 N HN 0.697 nan 8.380 nan 0.000 0.478 240 T N 1.064 115.619 114.554 0.002 0.000 3.007 240 T HA -0.151 4.200 4.350 0.000 0.000 0.270 240 T C 1.374 176.081 174.700 0.012 0.000 1.107 240 T CA 0.942 63.045 62.100 0.005 0.000 1.118 240 T CB -0.140 68.728 68.868 -0.001 0.000 0.889 240 T HN 0.563 nan 8.240 nan 0.000 0.506 241 Q N 0.167 119.977 119.800 0.016 0.000 2.297 241 Q HA -0.075 4.265 4.340 0.000 0.000 0.208 241 Q C 1.976 177.990 176.000 0.025 0.000 0.981 241 Q CA 1.478 57.295 55.803 0.023 0.000 0.876 241 Q CB -0.000 28.754 28.738 0.027 0.000 0.921 241 Q HN 0.594 nan 8.270 nan 0.000 0.446 242 T N -1.921 112.647 114.554 0.024 0.000 3.074 242 T HA 0.008 4.358 4.350 0.000 0.000 0.258 242 T C 0.109 174.826 174.700 0.028 0.000 0.891 242 T CA 0.434 62.550 62.100 0.027 0.000 0.867 242 T CB 0.194 69.080 68.868 0.031 0.000 1.261 242 T HN 0.322 nan 8.240 nan 0.000 0.537 243 N N 0.687 119.403 118.700 0.026 0.000 2.741 243 N HA -0.140 4.600 4.740 0.000 0.000 0.251 243 N C -0.403 175.132 175.510 0.042 0.000 1.112 243 N CA 0.993 54.061 53.050 0.030 0.000 0.750 243 N CB -1.310 37.193 38.487 0.027 0.000 1.119 243 N HN 0.723 nan 8.380 nan 0.000 0.561 244 A N -0.657 122.190 122.820 0.045 0.000 2.346 244 A HA 0.828 5.148 4.320 0.000 0.000 0.313 244 A C -2.472 175.152 177.584 0.067 0.000 1.140 244 A CA -1.232 50.840 52.037 0.057 0.000 0.826 244 A CB 1.182 20.212 19.000 0.050 0.000 1.332 244 A HN 0.162 nan 8.150 nan 0.000 0.457 245 P HA 0.111 nan 4.420 nan 0.000 0.267 245 P C -0.348 176.975 177.300 0.037 0.000 1.201 245 P CA 0.443 63.605 63.100 0.104 0.000 0.775 245 P CB 0.155 31.915 31.700 0.100 0.000 0.854 246 T N 3.974 118.538 114.554 0.016 0.000 2.771 246 T HA 0.340 4.690 4.350 0.000 0.000 0.291 246 T C -2.262 172.431 174.700 -0.011 0.000 0.954 246 T CA -1.317 60.784 62.100 0.001 0.000 1.045 246 T CB 0.096 68.956 68.868 -0.013 0.000 0.917 246 T HN 0.278 nan 8.240 nan 0.000 0.484 247 P HA 0.236 nan 4.420 nan 0.000 0.271 247 P C 0.013 177.355 177.300 0.071 0.000 1.233 247 P CA -0.063 63.074 63.100 0.062 0.000 0.764 247 P CB 0.443 32.224 31.700 0.135 0.000 0.825 248 L N 2.094 123.344 121.223 0.045 0.000 2.858 248 L HA 0.195 4.536 4.340 0.000 0.000 0.251 248 L C 2.307 179.177 176.870 0.000 0.000 1.149 248 L CA 0.198 55.062 54.840 0.040 0.000 0.955 248 L CB -0.232 41.833 42.059 0.009 0.000 1.289 248 L HN 0.482 nan 8.230 nan 0.000 0.542 249 G N 0.985 109.807 108.800 0.036 0.000 2.606 249 G HA2 -0.312 3.648 3.960 0.000 0.000 0.221 249 G HA3 -0.312 3.648 3.960 0.000 0.000 0.221 249 G C 1.321 175.957 174.900 -0.439 0.000 1.152 249 G CA 1.048 46.141 45.100 -0.011 0.000 0.765 249 G HN 0.495 nan 8.290 nan 0.000 0.595 250 G N -0.367 107.966 108.800 -0.778 0.000 3.383 250 G HA2 0.486 4.446 3.960 0.000 0.000 0.251 250 G HA3 0.486 4.446 3.960 0.000 0.000 0.251 250 G C 0.293 174.759 174.900 -0.725 0.000 1.203 250 G CA 0.630 44.946 45.100 -1.306 0.000 0.852 250 G HN 0.721 nan 8.290 nan 0.000 0.531 251 A N 0.092 122.734 122.820 -0.296 0.000 2.322 251 A HA 0.576 4.896 4.320 0.000 0.000 0.327 251 A C 1.181 178.714 177.584 -0.085 0.000 1.394 251 A CA -0.433 51.545 52.037 -0.098 0.000 0.921 251 A CB 1.241 20.272 19.000 0.052 0.000 1.153 251 A HN 0.067 nan 8.150 nan 0.000 0.523 252 V N 3.153 123.017 119.914 -0.083 0.000 2.453 252 V HA -0.247 3.874 4.120 0.000 0.000 0.252 252 V C 2.194 178.289 176.094 0.002 0.000 1.068 252 V CA 2.236 64.516 62.300 -0.032 0.000 1.070 252 V CB -0.543 31.269 31.823 -0.018 0.000 0.664 252 V HN 0.866 nan 8.190 nan 0.000 0.461 253 L N -0.212 120.990 121.223 -0.035 0.000 2.633 253 L HA -0.045 4.295 4.340 0.000 0.000 0.235 253 L C 1.481 178.326 176.870 -0.042 0.000 1.163 253 L CA 0.220 55.012 54.840 -0.081 0.000 0.859 253 L CB -0.569 41.383 42.059 -0.178 0.000 0.973 253 L HN 0.293 nan 8.230 nan 0.000 0.451 254 R N 1.705 122.198 120.500 -0.011 0.000 2.583 254 R HA 0.136 4.476 4.340 0.000 0.000 0.274 254 R C 0.274 176.592 176.300 0.030 0.000 0.998 254 R CA 0.138 56.241 56.100 0.005 0.000 1.081 254 R CB 0.484 30.791 30.300 0.011 0.000 0.940 254 R HN 0.122 nan 8.270 nan 0.000 0.413 255 A N 4.223 127.060 122.820 0.029 0.000 2.511 255 A HA 0.141 4.461 4.320 0.000 0.000 0.242 255 A C -0.089 177.539 177.584 0.074 0.000 1.069 255 A CA 0.045 52.112 52.037 0.051 0.000 0.763 255 A CB 0.325 19.350 19.000 0.042 0.000 1.001 255 A HN 0.832 nan 8.150 nan 0.000 0.498 256 T N 1.820 116.432 114.554 0.097 0.000 2.904 256 T HA 0.321 4.671 4.350 0.000 0.000 0.290 256 T C 0.856 175.630 174.700 0.124 0.000 1.018 256 T CA 0.149 62.325 62.100 0.127 0.000 1.075 256 T CB 0.973 69.945 68.868 0.174 0.000 0.986 256 T HN 0.935 nan 8.240 nan 0.000 0.523 257 S N 3.062 118.842 115.700 0.133 0.000 2.626 257 S HA 0.051 4.521 4.470 0.000 0.000 0.303 257 S C -2.029 172.653 174.600 0.137 0.000 1.256 257 S CA -1.034 57.242 58.200 0.127 0.000 1.069 257 S CB -0.311 62.966 63.200 0.128 0.000 0.807 257 S HN 0.336 nan 8.310 nan 0.000 0.500 263 Y N 2.270 122.497 120.300 -0.122 0.000 2.242 263 Y HA -0.019 4.532 4.550 0.000 0.000 0.291 263 Y C 2.104 177.880 175.900 -0.205 0.000 1.137 263 Y CA 1.666 59.688 58.100 -0.130 0.000 1.181 263 Y CB -0.117 38.287 38.460 -0.094 0.000 0.989 263 Y HN 0.064 nan 8.280 nan 0.000 0.527 264 L N -0.517 120.534 121.223 -0.286 0.000 1.994 264 L HA -0.244 4.096 4.340 0.000 0.000 0.208 264 L C 2.657 179.362 176.870 -0.275 0.000 1.071 264 L CA 1.581 56.209 54.840 -0.354 0.000 0.745 264 L CB -0.614 41.237 42.059 -0.347 0.000 0.892 264 L HN 0.086 nan 8.230 nan 0.000 0.431 265 R N -0.066 120.322 120.500 -0.186 0.000 2.103 265 R HA -0.121 4.219 4.340 0.000 0.000 0.242 265 R C 0.949 177.161 176.300 -0.147 0.000 1.142 265 R CA 0.795 56.816 56.100 -0.131 0.000 0.960 265 R CB -0.298 29.954 30.300 -0.080 0.000 0.858 265 R HN 0.405 nan 8.270 nan 0.000 0.439 269 V N 1.906 121.727 119.914 -0.154 0.000 2.408 269 V HA 0.512 4.632 4.120 0.000 0.000 0.267 269 V C 1.598 177.647 176.094 -0.075 0.000 1.047 269 V CA 0.859 63.073 62.300 -0.144 0.000 0.937 269 V CB 1.155 32.789 31.823 -0.316 0.000 0.999 269 V HN 0.265 nan 8.190 nan 0.000 0.472 270 G N 3.359 112.157 108.800 -0.004 0.000 2.494 270 G HA2 0.017 3.977 3.960 0.000 0.000 0.216 270 G HA3 0.017 3.977 3.960 0.000 0.000 0.216 270 G C 0.653 175.611 174.900 0.097 0.000 1.140 270 G CA 0.594 45.720 45.100 0.043 0.000 0.801 270 G HN 0.626 nan 8.290 nan 0.000 0.536 271 S N -0.984 114.811 115.700 0.159 0.000 2.571 271 S HA 0.626 5.096 4.470 0.000 0.000 0.284 271 S C -1.120 173.575 174.600 0.158 0.000 1.128 271 S CA -0.455 57.874 58.200 0.215 0.000 0.970 271 S CB 1.790 65.239 63.200 0.415 0.000 1.039 271 S HN 0.196 nan 8.310 nan 0.000 0.485 272 S N 3.893 119.646 115.700 0.089 0.000 2.542 272 S HA 0.890 5.360 4.470 0.000 0.000 0.293 272 S C -1.850 172.743 174.600 -0.012 0.000 1.089 272 S CA -0.629 57.592 58.200 0.034 0.000 0.961 272 S CB 1.348 64.599 63.200 0.086 0.000 1.062 272 S HN 0.766 nan 8.310 nan 0.000 0.483 273 L N 3.837 124.984 121.223 -0.127 0.000 2.565 273 L HA 0.736 5.076 4.340 0.000 0.000 0.261 273 L C -1.124 175.658 176.870 -0.146 0.000 0.932 273 L CA -0.024 54.752 54.840 -0.107 0.000 0.878 273 L CB 1.405 43.433 42.059 -0.052 0.000 1.333 273 L HN 0.899 nan 8.230 nan 0.000 0.409 274 S N 3.392 119.016 115.700 -0.126 0.000 2.595 274 S HA 0.902 5.372 4.470 0.000 0.000 0.281 274 S C -1.026 173.494 174.600 -0.134 0.000 1.117 274 S CA -0.655 57.456 58.200 -0.147 0.000 0.873 274 S CB 2.341 65.423 63.200 -0.198 0.000 1.108 274 S HN 1.075 nan 8.310 nan 0.000 0.477 275 V N 0.529 120.387 119.914 -0.092 0.000 2.841 275 V HA 0.732 4.853 4.120 0.000 0.000 0.310 275 V C -0.663 175.416 176.094 -0.025 0.000 1.090 275 V CA -0.345 61.921 62.300 -0.057 0.000 0.930 275 V CB 2.082 33.895 31.823 -0.017 0.000 1.014 275 V HN 1.060 nan 8.190 nan 0.000 0.425 276 S N 4.156 119.852 115.700 -0.006 0.000 2.545 276 S HA 0.561 5.032 4.470 0.000 0.000 0.275 276 S C -0.388 174.268 174.600 0.093 0.000 1.299 276 S CA -0.379 57.857 58.200 0.060 0.000 1.048 276 S CB 1.356 64.597 63.200 0.068 0.000 0.938 276 S HN 0.738 nan 8.310 nan 0.000 0.496 277 V N 4.912 124.932 119.914 0.178 0.000 2.294 277 V HA 0.285 4.405 4.120 0.000 0.000 0.272 277 V C -0.323 175.907 176.094 0.226 0.000 1.027 277 V CA -0.577 61.835 62.300 0.188 0.000 0.823 277 V CB 0.864 32.877 31.823 0.317 0.000 1.030 277 V HN 0.649 nan 8.190 nan 0.000 0.457 278 V N 5.746 125.730 119.914 0.116 0.000 2.370 278 V HA 0.458 4.578 4.120 0.000 0.000 0.279 278 V C -0.010 176.118 176.094 0.058 0.000 1.029 278 V CA -0.547 61.818 62.300 0.109 0.000 0.870 278 V CB 1.705 33.564 31.823 0.061 0.000 0.984 278 V HN 0.538 nan 8.190 nan 0.000 0.451 279 V N 3.753 123.725 119.914 0.095 0.000 2.378 279 V HA 0.668 4.789 4.120 0.000 0.000 0.288 279 V C 0.955 177.078 176.094 0.049 0.000 1.016 279 V CA 0.136 62.453 62.300 0.029 0.000 0.840 279 V CB 1.079 32.902 31.823 -0.000 0.000 0.994 279 V HN 1.183 nan 8.190 nan 0.000 0.431 280 G N 3.896 112.705 108.800 0.016 0.000 2.366 280 G HA2 0.033 3.993 3.960 0.000 0.000 0.299 280 G HA3 0.033 3.993 3.960 0.000 0.000 0.299 280 G C 1.165 176.077 174.900 0.021 0.000 1.020 280 G CA 0.633 45.743 45.100 0.016 0.000 1.026 280 G HN 2.310 nan 8.290 nan 0.000 0.512 281 G N -1.768 107.044 108.800 0.020 0.000 2.166 281 G HA2 -0.138 3.823 3.960 0.000 0.000 0.260 281 G HA3 -0.138 3.823 3.960 0.000 0.000 0.260 281 G C 0.219 175.132 174.900 0.022 0.000 0.986 281 G CA 1.475 46.583 45.100 0.015 0.000 0.683 281 G HN 1.681 nan 8.290 nan 0.000 0.527 282 Q N -0.613 119.215 119.800 0.046 0.000 2.310 282 Q HA 0.678 5.018 4.340 0.000 0.000 0.270 282 Q C -0.202 175.856 176.000 0.098 0.000 1.025 282 Q CA -0.978 54.855 55.803 0.050 0.000 0.772 282 Q CB 1.381 30.153 28.738 0.055 0.000 1.253 282 Q HN 0.607 nan 8.270 nan 0.000 0.450 283 L N 4.826 126.088 121.223 0.065 0.000 2.530 283 L HA 0.195 4.535 4.340 0.000 0.000 0.273 283 L C -0.010 177.005 176.870 0.241 0.000 1.141 283 L CA 0.584 55.499 54.840 0.125 0.000 0.905 283 L CB 0.331 42.406 42.059 0.026 0.000 1.202 283 L HN 0.953 nan 8.230 nan 0.000 0.473 284 W N 5.779 127.173 121.300 0.158 0.000 2.443 284 W HA 0.367 5.027 4.660 0.000 0.000 0.296 284 W C 0.955 177.668 176.519 0.322 0.000 1.202 284 W CA 1.189 58.643 57.345 0.182 0.000 1.312 284 W CB 0.204 29.718 29.460 0.090 0.000 1.120 284 W HN 0.709 nan 8.180 nan 0.000 0.536 285 G N -0.998 108.101 108.800 0.499 0.000 2.341 285 G HA2 0.421 4.381 3.960 0.000 0.000 0.299 285 G HA3 0.421 4.381 3.960 0.000 0.000 0.299 285 G C -2.214 172.879 174.900 0.322 0.000 1.274 285 G CA -0.949 44.266 45.100 0.192 0.000 0.853 285 G HN 0.018 nan 8.290 nan 0.000 0.493 286 L N -0.233 121.087 121.223 0.162 0.000 2.388 286 L HA 0.596 4.937 4.340 0.000 0.000 0.264 286 L C -0.480 176.439 176.870 0.081 0.000 0.998 286 L CA -0.817 54.098 54.840 0.125 0.000 0.817 286 L CB 2.583 44.672 42.059 0.050 0.000 1.338 286 L HN 0.425 nan 8.230 nan 0.000 0.414 287 I N 2.365 122.963 120.570 0.047 0.000 2.363 287 I HA 0.392 4.562 4.170 0.000 0.000 0.292 287 I C 0.288 176.371 176.117 -0.057 0.000 1.075 287 I CA 0.251 61.558 61.300 0.011 0.000 1.333 287 I CB 1.032 39.042 38.000 0.016 0.000 1.415 287 I HN 0.655 nan 8.210 nan 0.000 0.502 288 A N 6.621 129.379 122.820 -0.104 0.000 2.318 288 A HA 0.664 4.984 4.320 0.000 0.000 0.317 288 A C -0.792 176.616 177.584 -0.293 0.000 1.159 288 A CA -0.433 51.484 52.037 -0.199 0.000 0.799 288 A CB 0.786 19.637 19.000 -0.247 0.000 1.194 288 A HN 0.754 nan 8.150 nan 0.000 0.479 289 C N 1.828 120.915 119.300 -0.355 0.000 2.382 289 C HA 0.718 5.178 4.460 0.000 0.000 0.327 289 C C 0.108 174.812 174.990 -0.478 0.000 1.250 289 C CA -0.457 58.240 59.018 -0.535 0.000 1.707 289 C CB -0.074 27.105 27.740 -0.935 0.000 2.272 289 C HN 0.956 nan 8.230 nan 0.000 0.506 290 H N -0.064 118.824 119.070 -0.304 0.000 2.622 290 H HA 0.560 5.116 4.556 0.000 0.000 0.363 290 H C -0.963 174.416 175.328 0.085 0.000 1.151 290 H CA -0.505 55.465 56.048 -0.131 0.000 1.184 290 H CB 1.788 31.541 29.762 -0.014 0.000 1.643 290 H HN 0.747 nan 8.280 nan 0.000 0.531 291 H N 0.575 119.777 119.070 0.220 0.000 2.771 291 H HA 0.075 4.631 4.556 0.000 0.000 0.361 291 H C 0.374 175.801 175.328 0.165 0.000 1.108 291 H CA -0.513 55.717 56.048 0.304 0.000 1.201 291 H CB 1.949 32.053 29.762 0.570 0.000 1.681 291 H HN 0.674 nan 8.280 nan 0.000 0.534 292 Q N 2.135 121.766 119.800 -0.281 0.000 2.291 292 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 292 Q C -0.009 175.934 176.000 -0.096 0.000 0.976 292 Q CA 1.446 57.143 55.803 -0.176 0.000 0.875 292 Q CB 0.322 28.934 28.738 -0.209 0.000 0.927 292 Q HN 0.721 nan 8.270 nan 0.000 0.450 293 T N -1.760 112.760 114.554 -0.057 0.000 2.908 293 T HA 0.498 4.849 4.350 0.000 0.000 0.290 293 T C -2.856 171.988 174.700 0.239 0.000 1.034 293 T CA -2.346 59.805 62.100 0.085 0.000 1.010 293 T CB 2.004 70.908 68.868 0.060 0.000 1.068 293 T HN -0.121 nan 8.240 nan 0.000 0.481 294 P HA 0.127 nan 4.420 nan 0.000 0.264 294 P C -1.393 176.076 177.300 0.282 0.000 1.183 294 P CA 0.219 63.432 63.100 0.188 0.000 0.763 294 P CB -0.154 31.617 31.700 0.119 0.000 0.807 295 Y N 1.857 122.205 120.300 0.080 0.000 2.436 295 Y HA 0.320 4.870 4.550 0.000 0.000 0.327 295 Y C -1.391 174.481 175.900 -0.048 0.000 1.138 295 Y CA -1.035 57.076 58.100 0.019 0.000 1.042 295 Y CB 1.601 40.068 38.460 0.011 0.000 1.302 295 Y HN 0.011 nan 8.280 nan 0.000 0.439 296 V N 7.532 127.235 119.914 -0.352 0.000 2.288 296 V HA 0.154 4.275 4.120 0.000 0.000 0.266 296 V C 0.132 175.820 176.094 -0.677 0.000 1.048 296 V CA -0.705 61.306 62.300 -0.481 0.000 0.842 296 V CB 0.893 32.548 31.823 -0.279 0.000 1.064 296 V HN 0.669 nan 8.190 nan 0.000 0.472 297 L N 7.567 128.302 121.223 -0.813 0.000 2.584 297 L HA 0.190 4.531 4.340 0.000 0.000 0.272 297 L C -1.973 174.723 176.870 -0.290 0.000 1.195 297 L CA -0.548 53.908 54.840 -0.640 0.000 0.920 297 L CB 1.326 43.163 42.059 -0.370 0.000 1.173 297 L HN 0.402 nan 8.230 nan 0.000 0.489 298 P HA 0.159 nan 4.420 nan 0.000 0.272 298 P C -2.085 175.181 177.300 -0.057 0.000 1.223 298 P CA -1.175 61.874 63.100 -0.085 0.000 0.784 298 P CB 0.135 31.805 31.700 -0.050 0.000 0.923 299 P HA -0.187 nan 4.420 nan 0.000 0.218 299 P C 0.833 178.121 177.300 -0.020 0.000 1.148 299 P CA 1.473 64.561 63.100 -0.019 0.000 0.822 299 P CB 0.014 31.707 31.700 -0.012 0.000 0.784 300 D N -0.939 119.447 120.400 -0.023 0.000 2.097 300 D HA -0.093 4.547 4.640 0.000 0.000 0.195 300 D C 2.039 178.332 176.300 -0.012 0.000 0.989 300 D CA 0.943 54.931 54.000 -0.020 0.000 0.827 300 D CB -0.685 40.101 40.800 -0.024 0.000 0.966 300 D HN 0.137 nan 8.370 nan 0.000 0.456 301 L N 0.482 121.694 121.223 -0.019 0.000 2.083 301 L HA -0.120 4.220 4.340 0.000 0.000 0.209 301 L C 2.590 179.463 176.870 0.005 0.000 1.083 301 L CA 0.965 55.798 54.840 -0.011 0.000 0.752 301 L CB -0.191 41.847 42.059 -0.035 0.000 0.899 301 L HN 0.016 nan 8.230 nan 0.000 0.433 302 R N -0.735 119.762 120.500 -0.005 0.000 2.081 302 R HA -0.139 4.201 4.340 0.000 0.000 0.235 302 R C 2.187 178.503 176.300 0.027 0.000 1.131 302 R CA 1.871 57.978 56.100 0.012 0.000 0.960 302 R CB -0.577 29.723 30.300 -0.000 0.000 0.856 302 R HN 0.363 nan 8.270 nan 0.000 0.436 303 T N 0.363 114.929 114.554 0.021 0.000 2.684 303 T HA -0.133 4.217 4.350 0.000 0.000 0.267 303 T C 1.839 176.583 174.700 0.073 0.000 1.036 303 T CA 1.971 64.092 62.100 0.035 0.000 1.148 303 T CB -0.344 68.532 68.868 0.012 0.000 0.863 303 T HN 0.337 nan 8.240 nan 0.000 0.436 304 T N 2.621 117.213 114.554 0.064 0.000 2.720 304 T HA -0.012 4.339 4.350 0.000 0.000 0.268 304 T C 1.967 176.758 174.700 0.153 0.000 1.037 304 T CA 0.978 63.142 62.100 0.106 0.000 1.144 304 T CB -0.481 68.423 68.868 0.060 0.000 0.864 304 T HN 0.293 nan 8.240 nan 0.000 0.444 305 L N 0.552 121.831 121.223 0.094 0.000 2.093 305 L HA -0.039 4.301 4.340 0.000 0.000 0.208 305 L C 2.746 179.647 176.870 0.051 0.000 1.085 305 L CA 1.241 56.125 54.840 0.073 0.000 0.755 305 L CB -0.618 41.483 42.059 0.069 0.000 0.904 305 L HN 0.310 nan 8.230 nan 0.000 0.435 306 E N -0.294 119.943 120.200 0.061 0.000 2.051 306 E HA -0.273 4.077 4.350 0.000 0.000 0.192 306 E C 2.065 178.684 176.600 0.031 0.000 0.991 306 E CA 1.636 58.060 56.400 0.041 0.000 0.799 306 E CB -0.297 29.433 29.700 0.050 0.000 0.748 306 E HN 0.490 nan 8.360 nan 0.000 0.449 307 Y N 1.609 121.907 120.300 -0.004 0.000 2.128 307 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 307 Y C 2.181 178.074 175.900 -0.011 0.000 1.154 307 Y CA 1.428 59.522 58.100 -0.009 0.000 1.149 307 Y CB -0.312 38.141 38.460 -0.013 0.000 0.976 307 Y HN -0.018 nan 8.280 nan 0.000 0.505 308 L N -0.027 121.008 121.223 -0.313 0.000 2.083 308 L HA -0.128 4.213 4.340 0.000 0.000 0.209 308 L C 2.488 179.185 176.870 -0.289 0.000 1.083 308 L CA 1.709 56.342 54.840 -0.346 0.000 0.752 308 L CB -0.911 41.122 42.059 -0.042 0.000 0.899 308 L HN 0.494 nan 8.230 nan 0.000 0.433 309 G N -0.972 107.724 108.800 -0.174 0.000 2.422 309 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 309 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 309 G C 1.607 176.420 174.900 -0.145 0.000 1.140 309 G CA 0.472 45.504 45.100 -0.113 0.000 0.775 309 G HN 0.221 nan 8.290 nan 0.000 0.545 310 R N -0.555 119.820 120.500 -0.209 0.000 2.075 310 R HA 0.213 4.553 4.340 0.000 0.000 0.226 310 R C 2.413 178.575 176.300 -0.229 0.000 1.114 310 R CA 0.580 56.571 56.100 -0.181 0.000 0.972 310 R CB -0.776 29.433 30.300 -0.151 0.000 0.869 310 R HN 0.364 nan 8.270 nan 0.000 0.437 311 L N 0.023 121.011 121.223 -0.392 0.000 2.027 311 L HA -0.057 4.283 4.340 0.000 0.000 0.206 311 L C 1.917 178.654 176.870 -0.222 0.000 1.074 311 L CA 1.443 56.087 54.840 -0.327 0.000 0.745 311 L CB -0.616 41.146 42.059 -0.494 0.000 0.898 311 L HN 0.234 nan 8.230 nan 0.000 0.433 312 L N -1.091 120.000 121.223 -0.220 0.000 2.079 312 L HA -0.202 4.138 4.340 0.000 0.000 0.210 312 L C 2.493 179.246 176.870 -0.196 0.000 1.081 312 L CA 2.023 56.761 54.840 -0.170 0.000 0.752 312 L CB -0.920 41.063 42.059 -0.127 0.000 0.896 312 L HN 0.293 nan 8.230 nan 0.000 0.433 313 S N -0.647 114.947 115.700 -0.176 0.000 2.374 313 S HA -0.175 4.295 4.470 0.000 0.000 0.227 313 S C 1.874 176.355 174.600 -0.199 0.000 1.037 313 S CA 1.961 60.055 58.200 -0.177 0.000 1.024 313 S CB -0.385 62.751 63.200 -0.107 0.000 0.861 313 S HN 0.510 nan 8.310 nan 0.000 0.456 314 L N 0.773 121.900 121.223 -0.160 0.000 2.209 314 L HA 0.003 4.344 4.340 0.000 0.000 0.207 314 L C 2.712 179.497 176.870 -0.142 0.000 1.094 314 L CA 0.641 55.401 54.840 -0.133 0.000 0.790 314 L CB -0.366 41.635 42.059 -0.098 0.000 0.932 314 L HN 0.201 nan 8.230 nan 0.000 0.447 315 Q N -0.185 119.526 119.800 -0.149 0.000 2.084 315 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 315 Q C 2.446 178.339 176.000 -0.178 0.000 0.978 315 Q CA 1.385 57.108 55.803 -0.133 0.000 0.844 315 Q CB -0.407 28.265 28.738 -0.110 0.000 0.898 315 Q HN 0.357 nan 8.270 nan 0.000 0.426 316 V N 1.206 120.948 119.914 -0.287 0.000 2.287 316 V HA -0.300 3.821 4.120 0.000 0.000 0.248 316 V C 2.520 178.393 176.094 -0.368 0.000 1.053 316 V CA 2.176 64.202 62.300 -0.457 0.000 1.027 316 V CB -0.617 30.670 31.823 -0.893 0.000 0.646 316 V HN 0.432 nan 8.190 nan 0.000 0.447 317 Q N -0.170 119.452 119.800 -0.297 0.000 2.096 317 Q HA -0.209 4.132 4.340 0.000 0.000 0.204 317 Q C 2.234 178.173 176.000 -0.101 0.000 0.982 317 Q CA 2.685 58.378 55.803 -0.184 0.000 0.850 317 Q CB -0.121 28.536 28.738 -0.136 0.000 0.901 317 Q HN 0.698 nan 8.270 nan 0.000 0.422 318 V N -1.801 118.058 119.914 -0.091 0.000 2.488 318 V HA -0.066 4.054 4.120 0.000 0.000 0.246 318 V C 2.053 178.158 176.094 0.020 0.000 1.046 318 V CA 1.799 64.068 62.300 -0.051 0.000 1.053 318 V CB -0.397 31.377 31.823 -0.080 0.000 0.679 318 V HN 0.094 nan 8.190 nan 0.000 0.458 319 K N 0.850 121.259 120.400 0.015 0.000 2.076 319 K HA -0.028 4.292 4.320 0.000 0.000 0.204 319 K C 2.272 178.948 176.600 0.126 0.000 1.051 319 K CA 1.763 58.148 56.287 0.164 0.000 0.949 319 K CB -0.309 32.224 32.500 0.055 0.000 0.726 319 K HN 0.755 nan 8.250 nan 0.000 0.443 320 E N -0.408 119.741 120.200 -0.086 0.000 2.046 320 E HA -0.069 4.281 4.350 0.000 0.000 0.190 320 E C 0.740 177.355 176.600 0.025 0.000 0.982 320 E CA 0.912 57.192 56.400 -0.200 0.000 0.800 320 E CB -0.130 29.480 29.700 -0.151 0.000 0.756 320 E HN 0.238 nan 8.360 nan 0.000 0.449 321 A N 0.497 123.362 122.820 0.075 0.000 2.324 321 A HA -0.016 4.304 4.320 0.000 0.000 0.240 321 A C 0.720 178.424 177.584 0.200 0.000 1.347 321 A CA 0.766 52.879 52.037 0.126 0.000 1.036 321 A CB -0.892 18.131 19.000 0.038 0.000 0.917 321 A HN 0.621 nan 8.150 nan 0.000 0.519 322 H N -3.958 115.221 119.070 0.181 0.000 3.394 322 H HA 0.201 4.758 4.556 0.000 0.000 0.256 322 H C 0.203 175.741 175.328 0.349 0.000 1.180 322 H CA -0.229 55.953 56.048 0.223 0.000 1.064 322 H CB -0.766 29.065 29.762 0.114 0.000 1.854 322 H HN 0.523 nan 8.280 nan 0.000 0.731 323 H N 1.499 120.554 119.070 -0.026 0.000 4.313 323 H HA 0.015 4.572 4.556 0.000 0.000 0.194 323 H C 0.069 175.310 175.328 -0.144 0.000 1.339 323 H CA 0.475 56.450 56.048 -0.123 0.000 1.317 323 H CB 0.049 29.778 29.762 -0.055 0.000 1.521 323 H HN 0.666 nan 8.280 nan 0.000 0.809 324 H N -1.673 117.385 119.070 -0.020 0.000 3.622 324 H HA 0.033 4.589 4.556 0.000 0.000 0.259 324 H C 0.043 175.406 175.328 0.059 0.000 1.145 324 H CA 0.013 56.080 56.048 0.032 0.000 1.178 324 H CB 1.230 31.037 29.762 0.076 0.000 1.542 324 H HN 0.440 nan 8.280 nan 0.000 0.586 325 H N 0.000 119.075 119.070 0.008 0.000 2.539 325 H HA 0.000 4.556 4.556 0.000 0.000 0.296 325 H CA 0.000 56.056 56.048 0.013 0.000 1.023 325 H CB 0.000 29.822 29.762 0.099 0.000 1.292 325 H HN 0.000 nan 8.280 nan 0.000 0.496