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 3aet_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKLTLWTYEG PPHVGAMRVA TAMKDLQLVL HGPQGCTYAD LLFTMIERRN DATA SEQUENCE ARPPVSFSTF EASHMGTDTA ILLKDALAAA HARYKPQAMA VALTCTAELL DATA SEQUENCE QDDPNGISRA LNLPVPVVPL ELPSYSRKEN YGADETFRAL VRALAVPMER DATA SEQUENCE TPEVTCNLLG ATALGFRHRD DVAEVTKLLA TMGIKVNVCA PLGASPDDLR DATA SEQUENCE KLGQAHFNVL MYPETGESAA RHLERACKQP FTKIVPIGVG ATRDFLAEVS DATA SEQUENCE KITGLPVVTD ESTLRQPWWS ASVDSTYLTG KRVFIFGDGT HVIAAARIAA DATA SEQUENCE KEVGFEVVGM GCYNREMARP LRTAAAEYGL EALITDDYLE VEKAIEAAAP DATA SEQUENCE ELILGTQMER NIAKKLGLPC AVISAPVHVQ DFPARYAPQM GFEGANVLFD DATA SEQUENCE TWVHPLVMGL EEHLLTMFRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 K N 2.817 123.242 120.400 0.042 0.000 2.413 2 K HA 0.481 4.682 4.320 -0.199 0.000 0.257 2 K C -0.852 175.769 176.600 0.035 0.000 0.946 2 K CA -0.773 55.536 56.287 0.037 0.000 0.823 2 K CB 1.792 34.318 32.500 0.044 0.000 1.109 2 K HN 0.647 nan 8.250 nan 0.000 0.427 3 L N 3.856 125.097 121.223 0.029 0.000 2.628 3 L HA 0.052 4.273 4.340 -0.199 0.000 0.274 3 L C -0.884 176.011 176.870 0.041 0.000 1.209 3 L CA 1.611 56.468 54.840 0.028 0.000 0.930 3 L CB 0.139 42.210 42.059 0.020 0.000 1.183 3 L HN 0.663 nan 8.230 nan 0.000 0.492 4 T N 6.747 121.327 114.554 0.044 0.000 2.965 4 T HA 0.239 4.470 4.350 -0.199 0.000 0.306 4 T C 0.496 175.234 174.700 0.062 0.000 0.991 4 T CA -0.474 61.662 62.100 0.060 0.000 1.001 4 T CB 1.978 70.864 68.868 0.029 0.000 0.984 4 T HN 0.559 nan 8.240 nan 0.000 0.446 5 L N 2.941 124.243 121.223 0.132 0.000 2.228 5 L HA 0.556 4.777 4.340 -0.199 0.000 0.196 5 L C 0.542 177.465 176.870 0.088 0.000 1.162 5 L CA 0.426 55.337 54.840 0.118 0.000 0.801 5 L CB -0.203 41.967 42.059 0.186 0.000 0.983 5 L HN 0.714 nan 8.230 nan 0.000 0.471 6 W N 1.824 123.074 121.300 -0.083 0.000 2.261 6 W HA 0.371 4.912 4.660 -0.197 0.000 0.323 6 W C -0.746 175.684 176.519 -0.148 0.000 1.243 6 W CA 0.067 57.272 57.345 -0.232 0.000 1.210 6 W CB 0.735 29.876 29.460 -0.530 0.000 1.149 6 W HN 0.298 nan 8.180 nan 0.000 0.562 7 T N 4.613 118.579 114.554 -0.980 0.000 2.841 7 T HA 0.285 4.515 4.350 -0.199 0.000 0.283 7 T C 0.184 174.142 174.700 -1.236 0.000 1.000 7 T CA -0.386 61.250 62.100 -0.773 0.000 0.977 7 T CB 1.032 69.655 68.868 -0.409 0.000 0.979 7 T HN 0.403 nan 8.240 nan 0.000 0.446 8 Y N 2.118 122.098 120.300 -0.534 0.000 2.395 8 Y HA 0.294 4.723 4.550 -0.201 0.000 0.293 8 Y C 1.480 177.132 175.900 -0.413 0.000 1.123 8 Y CA 0.314 58.120 58.100 -0.489 0.000 1.227 8 Y CB 0.462 38.588 38.460 -0.557 0.000 1.012 8 Y HN 0.588 nan 8.280 nan 0.000 0.552 9 E N -1.180 118.961 120.200 -0.098 0.000 2.288 9 E HA 0.430 4.661 4.350 -0.199 0.000 0.268 9 E C -0.035 176.511 176.600 -0.090 0.000 0.885 9 E CA -0.655 55.730 56.400 -0.026 0.000 0.767 9 E CB 1.686 31.459 29.700 0.122 0.000 1.220 9 E HN 0.179 nan 8.360 nan 0.000 0.427 10 G N 1.932 110.683 108.800 -0.083 0.000 2.653 10 G HA2 0.286 4.127 3.960 -0.199 0.000 0.265 10 G HA3 0.286 4.127 3.960 -0.199 0.000 0.265 10 G C -2.300 172.558 174.900 -0.070 0.000 1.237 10 G CA -0.872 44.174 45.100 -0.090 0.000 0.946 10 G HN 0.323 nan 8.290 nan 0.000 0.522 11 P HA 0.197 nan 4.420 nan 0.000 0.274 11 P C -2.169 175.070 177.300 -0.103 0.000 1.231 11 P CA -1.406 61.647 63.100 -0.079 0.000 0.790 11 P CB 1.287 32.958 31.700 -0.049 0.000 0.951 12 P HA -0.222 nan 4.420 nan 0.000 0.218 12 P C 1.554 178.870 177.300 0.026 0.000 1.146 12 P CA 1.673 64.801 63.100 0.047 0.000 0.820 12 P CB -0.741 31.036 31.700 0.129 0.000 0.778 13 H N -1.466 117.632 119.070 0.046 0.000 2.491 13 H HA -0.014 4.424 4.556 -0.198 0.000 0.290 13 H C 1.406 176.763 175.328 0.048 0.000 1.050 13 H CA 0.800 56.867 56.048 0.032 0.000 1.309 13 H CB -0.756 29.023 29.762 0.029 0.000 1.392 13 H HN -0.027 nan 8.280 nan 0.000 0.554 14 V N 1.566 121.247 119.914 -0.388 0.000 2.358 14 V HA -0.147 3.854 4.120 -0.199 0.000 0.246 14 V C 3.088 179.196 176.094 0.023 0.000 1.047 14 V CA 1.624 63.826 62.300 -0.163 0.000 1.035 14 V CB -0.991 30.687 31.823 -0.240 0.000 0.658 14 V HN 0.678 nan 8.190 nan 0.000 0.452 15 G N -0.138 108.657 108.800 -0.009 0.000 2.476 15 G HA2 -0.273 3.568 3.960 -0.199 0.000 0.218 15 G HA3 -0.273 3.568 3.960 -0.199 0.000 0.218 15 G C 1.784 176.709 174.900 0.042 0.000 1.164 15 G CA 1.274 46.389 45.100 0.026 0.000 0.768 15 G HN 0.603 nan 8.290 nan 0.000 0.560 16 A N 0.789 123.632 122.820 0.039 0.000 1.851 16 A HA -0.061 4.140 4.320 -0.199 0.000 0.216 16 A C 2.462 180.070 177.584 0.039 0.000 1.195 16 A CA 2.090 54.148 52.037 0.036 0.000 0.622 16 A CB -0.515 18.509 19.000 0.041 0.000 0.831 16 A HN 0.335 nan 8.150 nan 0.000 0.444 17 M N -1.589 118.057 119.600 0.076 0.000 2.143 17 M HA -0.236 4.125 4.480 -0.199 0.000 0.258 17 M C 2.377 178.678 176.300 0.001 0.000 1.071 17 M CA 2.081 57.391 55.300 0.018 0.000 1.088 17 M CB -0.467 32.232 32.600 0.166 0.000 1.360 17 M HN 0.478 nan 8.290 nan 0.000 0.404 18 R N -0.436 120.198 120.500 0.223 0.000 2.115 18 R HA -0.063 4.158 4.340 -0.199 0.000 0.226 18 R C 1.908 178.275 176.300 0.112 0.000 1.100 18 R CA 0.896 57.178 56.100 0.304 0.000 0.980 18 R CB 0.127 30.539 30.300 0.187 0.000 0.875 18 R HN 0.195 nan 8.270 nan 0.000 0.445 19 V N -0.099 119.838 119.914 0.038 0.000 2.500 19 V HA -0.001 4.000 4.120 -0.199 0.000 0.243 19 V C 2.181 178.265 176.094 -0.016 0.000 1.039 19 V CA 1.456 63.754 62.300 -0.003 0.000 1.053 19 V CB -0.020 31.815 31.823 0.020 0.000 0.695 19 V HN 0.445 nan 8.190 nan 0.000 0.463 20 A N 0.028 122.826 122.820 -0.037 0.000 1.908 20 A HA -0.247 3.954 4.320 -0.199 0.000 0.218 20 A C 2.365 179.880 177.584 -0.115 0.000 1.181 20 A CA 2.700 54.694 52.037 -0.071 0.000 0.627 20 A CB -0.957 17.984 19.000 -0.098 0.000 0.818 20 A HN 0.490 nan 8.150 nan 0.000 0.445 21 T N 0.035 114.480 114.554 -0.183 0.000 2.904 21 T HA 0.092 4.323 4.350 -0.199 0.000 0.267 21 T C 2.153 176.804 174.700 -0.083 0.000 1.059 21 T CA 1.191 63.163 62.100 -0.214 0.000 1.137 21 T CB -0.354 68.253 68.868 -0.435 0.000 0.879 21 T HN 0.594 nan 8.240 nan 0.000 0.467 22 A N 1.230 124.032 122.820 -0.031 0.000 2.019 22 A HA 0.082 4.283 4.320 -0.199 0.000 0.219 22 A C 1.264 178.843 177.584 -0.009 0.000 1.164 22 A CA 0.959 52.995 52.037 -0.001 0.000 0.644 22 A CB -0.559 18.437 19.000 -0.006 0.000 0.805 22 A HN 0.449 nan 8.150 nan 0.000 0.449 23 M N 0.217 119.806 119.600 -0.019 0.000 2.291 23 M HA 0.297 4.657 4.480 -0.199 0.000 0.324 23 M C 0.040 176.326 176.300 -0.023 0.000 1.148 23 M CA -0.349 54.947 55.300 -0.006 0.000 1.104 23 M CB 1.240 33.846 32.600 0.010 0.000 1.483 23 M HN 0.305 nan 8.290 nan 0.000 0.467 24 K N -0.060 120.333 120.400 -0.012 0.000 2.166 24 K HA 0.357 4.558 4.320 -0.199 0.000 0.245 24 K C -0.699 175.890 176.600 -0.018 0.000 0.967 24 K CA -0.816 55.458 56.287 -0.022 0.000 0.863 24 K CB 1.130 33.624 32.500 -0.011 0.000 1.107 24 K HN 0.713 nan 8.250 nan 0.000 0.436 25 D N 0.451 120.834 120.400 -0.028 0.000 2.689 25 D HA -0.201 4.320 4.640 -0.199 0.000 0.237 25 D C -0.947 175.344 176.300 -0.014 0.000 1.148 25 D CA 0.935 54.925 54.000 -0.018 0.000 0.656 25 D CB -0.773 40.026 40.800 -0.002 0.000 1.050 25 D HN 0.484 nan 8.370 nan 0.000 0.426 26 L N 0.411 121.613 121.223 -0.034 0.000 2.470 26 L HA 0.335 4.556 4.340 -0.199 0.000 0.268 26 L C -0.805 176.033 176.870 -0.054 0.000 0.964 26 L CA -0.599 54.225 54.840 -0.026 0.000 0.839 26 L CB 2.106 44.157 42.059 -0.013 0.000 1.276 26 L HN -0.199 nan 8.230 nan 0.000 0.403 27 Q N 3.043 122.824 119.800 -0.031 0.000 2.293 27 Q HA 0.619 4.840 4.340 -0.199 0.000 0.261 27 Q C -1.537 174.445 176.000 -0.029 0.000 0.960 27 Q CA -0.271 55.507 55.803 -0.041 0.000 0.882 27 Q CB 2.107 30.851 28.738 0.009 0.000 1.275 27 Q HN 0.579 nan 8.270 nan 0.000 0.445 28 L N 3.814 125.004 121.223 -0.054 0.000 2.322 28 L HA 0.680 4.901 4.340 -0.199 0.000 0.281 28 L C -1.526 175.301 176.870 -0.072 0.000 1.014 28 L CA -0.650 54.155 54.840 -0.059 0.000 0.815 28 L CB 1.899 43.913 42.059 -0.075 0.000 1.247 28 L HN 0.476 nan 8.230 nan 0.000 0.421 29 V N 6.590 126.459 119.914 -0.075 0.000 2.357 29 V HA 0.410 4.411 4.120 -0.199 0.000 0.284 29 V C -0.166 175.820 176.094 -0.180 0.000 1.018 29 V CA -0.476 61.763 62.300 -0.103 0.000 0.841 29 V CB 1.430 33.233 31.823 -0.032 0.000 0.991 29 V HN 0.582 nan 8.190 nan 0.000 0.437 30 L N 4.888 125.875 121.223 -0.392 0.000 2.265 30 L HA 0.452 4.673 4.340 -0.199 0.000 0.289 30 L C 0.408 177.051 176.870 -0.378 0.000 1.033 30 L CA -0.349 54.167 54.840 -0.539 0.000 0.814 30 L CB 0.697 42.056 42.059 -1.165 0.000 1.203 30 L HN 0.629 nan 8.230 nan 0.000 0.423 31 H N 3.301 122.248 119.070 -0.204 0.000 2.878 31 H HA 0.438 4.874 4.556 -0.199 0.000 0.290 31 H C -0.092 175.252 175.328 0.025 0.000 1.065 31 H CA 0.202 56.245 56.048 -0.008 0.000 1.477 31 H CB 0.826 30.632 29.762 0.073 0.000 1.484 31 H HN 0.787 nan 8.280 nan 0.000 0.504 32 G N 5.360 114.054 108.800 -0.176 0.000 2.523 32 G HA2 0.174 4.014 3.960 -0.199 0.000 0.291 32 G HA3 0.174 4.014 3.960 -0.199 0.000 0.291 32 G C -3.297 171.086 174.900 -0.861 0.000 1.450 32 G CA -1.048 43.883 45.100 -0.281 0.000 0.790 32 G HN 0.323 nan 8.290 nan 0.000 0.496 33 P HA 0.183 nan 4.420 nan 0.000 0.276 33 P C -0.631 176.397 177.300 -0.454 0.000 1.252 33 P CA -0.407 62.148 63.100 -0.908 0.000 0.802 33 P CB 0.919 32.376 31.700 -0.405 0.000 1.035 34 Q N 0.554 120.132 119.800 -0.370 0.000 2.313 34 Q HA 0.284 4.505 4.340 -0.199 0.000 0.266 34 Q C 0.780 176.686 176.000 -0.157 0.000 0.989 34 Q CA 0.938 56.614 55.803 -0.211 0.000 0.890 34 Q CB -0.158 28.497 28.738 -0.139 0.000 1.200 34 Q HN 0.881 nan 8.270 nan 0.000 0.396 35 G N 2.865 111.574 108.800 -0.152 0.000 2.218 35 G HA2 -0.253 3.587 3.960 -0.199 0.000 0.216 35 G HA3 -0.253 3.587 3.960 -0.199 0.000 0.216 35 G C 0.435 175.287 174.900 -0.081 0.000 0.994 35 G CA 0.049 45.087 45.100 -0.104 0.000 0.637 35 G HN 0.664 nan 8.290 nan 0.000 0.505 36 C N 3.048 122.276 119.300 -0.121 0.000 2.492 36 C HA 0.608 4.949 4.460 -0.199 0.000 0.317 36 C C 2.196 177.076 174.990 -0.184 0.000 1.347 36 C CA 1.216 60.232 59.018 -0.003 0.000 1.759 36 C CB -1.740 26.017 27.740 0.028 0.000 2.127 36 C HN 0.700 nan 8.230 nan 0.000 0.579 37 T N -2.777 111.538 114.554 -0.398 0.000 3.105 37 T HA -0.000 4.231 4.350 -0.199 0.000 0.253 37 T C 1.305 175.825 174.700 -0.300 0.000 1.047 37 T CA 0.210 61.889 62.100 -0.702 0.000 0.944 37 T CB -0.671 67.736 68.868 -0.769 0.000 1.016 37 T HN 0.672 nan 8.240 nan 0.000 0.544 38 Y N 2.121 122.329 120.300 -0.153 0.000 2.219 38 Y HA -0.059 4.371 4.550 -0.200 0.000 0.283 38 Y C 2.339 178.232 175.900 -0.012 0.000 1.191 38 Y CA 0.413 58.471 58.100 -0.071 0.000 1.199 38 Y CB -1.287 37.142 38.460 -0.052 0.000 0.972 38 Y HN 0.283 nan 8.280 nan 0.000 0.527 39 A N 0.994 123.281 122.820 -0.889 0.000 1.978 39 A HA -0.223 3.978 4.320 -0.199 0.000 0.220 39 A C 1.852 179.407 177.584 -0.048 0.000 1.170 39 A CA 1.718 53.411 52.037 -0.575 0.000 0.636 39 A CB -0.874 17.905 19.000 -0.368 0.000 0.810 39 A HN 0.597 nan 8.150 nan 0.000 0.448 40 D N 0.081 120.477 120.400 -0.007 0.000 2.230 40 D HA -0.280 4.241 4.640 -0.199 0.000 0.189 40 D C 1.793 178.149 176.300 0.092 0.000 1.006 40 D CA 1.614 55.663 54.000 0.083 0.000 0.853 40 D CB -0.938 39.849 40.800 -0.021 0.000 0.959 40 D HN 0.442 nan 8.370 nan 0.000 0.449 41 L N -0.302 120.923 121.223 0.004 0.000 2.186 41 L HA -0.302 3.919 4.340 -0.199 0.000 0.221 41 L C 2.202 179.029 176.870 -0.072 0.000 1.087 41 L CA 1.305 56.134 54.840 -0.019 0.000 0.794 41 L CB -0.118 41.944 42.059 0.005 0.000 0.893 41 L HN 0.044 nan 8.230 nan 0.000 0.442 42 L N -1.504 119.632 121.223 -0.145 0.000 2.044 42 L HA -0.148 4.073 4.340 -0.199 0.000 0.205 42 L C 2.136 178.765 176.870 -0.403 0.000 1.075 42 L CA 1.839 56.479 54.840 -0.333 0.000 0.747 42 L CB -1.096 40.648 42.059 -0.524 0.000 0.903 42 L HN 0.134 nan 8.230 nan 0.000 0.435 43 F N -0.903 118.947 119.950 -0.166 0.000 2.293 43 F HA -0.123 4.286 4.527 -0.196 0.000 0.300 43 F C 2.377 178.089 175.800 -0.148 0.000 1.086 43 F CA 1.259 59.163 58.000 -0.161 0.000 1.375 43 F CB -1.042 37.886 39.000 -0.119 0.000 1.045 43 F HN 0.015 nan 8.300 nan 0.000 0.516 44 T N -0.964 113.615 114.554 0.041 0.000 2.939 44 T HA -0.017 4.213 4.350 -0.199 0.000 0.254 44 T C 1.779 176.450 174.700 -0.049 0.000 1.041 44 T CA 0.869 62.970 62.100 0.001 0.000 1.142 44 T CB 0.003 68.875 68.868 0.006 0.000 0.874 44 T HN 0.004 nan 8.240 nan 0.000 0.452 45 M N 0.427 119.977 119.600 -0.083 0.000 2.369 45 M HA 0.405 4.766 4.480 -0.199 0.000 0.254 45 M C 1.932 178.133 176.300 -0.166 0.000 1.136 45 M CA 0.955 56.198 55.300 -0.095 0.000 1.190 45 M CB -0.428 32.129 32.600 -0.071 0.000 1.289 45 M HN 0.089 nan 8.290 nan 0.000 0.468 46 I N -0.420 119.993 120.570 -0.262 0.000 2.142 46 I HA -0.287 3.764 4.170 -0.199 0.000 0.240 46 I C 2.198 177.886 176.117 -0.715 0.000 1.078 46 I CA 1.760 62.798 61.300 -0.438 0.000 1.343 46 I CB -0.456 37.250 38.000 -0.489 0.000 1.046 46 I HN 0.424 nan 8.210 nan 0.000 0.405 47 E N 0.906 120.679 120.200 -0.711 0.000 2.216 47 E HA -0.189 4.042 4.350 -0.199 0.000 0.192 47 E C 1.041 177.531 176.600 -0.184 0.000 0.988 47 E CA 0.353 56.406 56.400 -0.579 0.000 0.834 47 E CB 0.275 29.761 29.700 -0.356 0.000 0.772 47 E HN 0.210 nan 8.360 nan 0.000 0.479 48 R N -0.189 120.225 120.500 -0.143 0.000 3.739 48 R HA -0.126 4.095 4.340 -0.199 0.000 0.338 48 R C -0.684 175.603 176.300 -0.022 0.000 1.151 48 R CA 0.673 56.737 56.100 -0.060 0.000 0.873 48 R CB -2.178 28.105 30.300 -0.030 0.000 1.455 48 R HN 0.144 nan 8.270 nan 0.000 0.502 49 R N 0.416 120.908 120.500 -0.013 0.000 2.694 49 R HA 0.095 4.315 4.340 -0.199 0.000 0.268 49 R C 1.401 177.701 176.300 -0.001 0.000 1.061 49 R CA 0.656 56.760 56.100 0.006 0.000 1.133 49 R CB 0.340 30.655 30.300 0.026 0.000 1.020 49 R HN 0.458 nan 8.270 nan 0.000 0.475 50 N N 1.271 119.970 118.700 -0.001 0.000 2.368 50 N HA 0.052 4.673 4.740 -0.199 0.000 0.178 50 N C -0.519 174.985 175.510 -0.010 0.000 1.076 50 N CA 0.194 53.242 53.050 -0.004 0.000 0.889 50 N CB 0.394 38.882 38.487 -0.000 0.000 1.040 50 N HN 0.378 nan 8.380 nan 0.000 0.463 51 A N 0.966 123.774 122.820 -0.019 0.000 2.350 51 A HA 0.668 4.869 4.320 -0.199 0.000 0.318 51 A C -0.079 177.477 177.584 -0.047 0.000 1.132 51 A CA -0.944 51.074 52.037 -0.032 0.000 0.811 51 A CB 1.279 20.253 19.000 -0.043 0.000 1.313 51 A HN 0.280 nan 8.150 nan 0.000 0.454 52 R N 0.514 120.979 120.500 -0.058 0.000 2.641 52 R HA 0.406 4.627 4.340 -0.199 0.000 0.269 52 R C -2.586 173.635 176.300 -0.131 0.000 1.074 52 R CA -1.254 54.802 56.100 -0.074 0.000 1.133 52 R CB -0.707 29.558 30.300 -0.058 0.000 1.029 52 R HN 0.321 nan 8.270 nan 0.000 0.488 53 P HA 0.035 nan 4.420 nan 0.000 0.266 53 P C -2.115 175.038 177.300 -0.246 0.000 1.195 53 P CA -1.106 61.827 63.100 -0.278 0.000 0.768 53 P CB 0.155 31.601 31.700 -0.423 0.000 0.838 54 P HA 0.016 nan 4.420 nan 0.000 0.246 54 P C -0.800 176.378 177.300 -0.203 0.000 1.675 54 P CA 0.521 63.459 63.100 -0.271 0.000 0.908 54 P CB -0.102 31.457 31.700 -0.235 0.000 1.890 55 V N 0.519 120.344 119.914 -0.149 0.000 2.638 55 V HA 0.414 4.415 4.120 -0.199 0.000 0.306 55 V C 0.223 176.360 176.094 0.072 0.000 1.052 55 V CA -0.483 61.787 62.300 -0.050 0.000 0.885 55 V CB 2.232 34.038 31.823 -0.030 0.000 0.999 55 V HN 0.287 nan 8.190 nan 0.000 0.424 56 S N 3.410 119.163 115.700 0.088 0.000 2.599 56 S HA 0.910 5.261 4.470 -0.199 0.000 0.294 56 S C -1.202 173.498 174.600 0.166 0.000 1.094 56 S CA -0.684 57.627 58.200 0.185 0.000 0.931 56 S CB 2.177 65.459 63.200 0.136 0.000 1.093 56 S HN 0.321 nan 8.310 nan 0.000 0.488 57 F N 0.634 120.573 119.950 -0.020 0.000 2.577 57 F HA 0.514 4.922 4.527 -0.199 0.000 0.318 57 F C 1.530 177.320 175.800 -0.016 0.000 1.065 57 F CA -0.881 57.094 58.000 -0.041 0.000 0.929 57 F CB 2.426 41.368 39.000 -0.098 0.000 1.237 57 F HN 0.771 nan 8.300 nan 0.000 0.468 58 S N -1.196 114.590 115.700 0.143 0.000 2.470 58 S HA -0.024 4.327 4.470 -0.199 0.000 0.225 58 S C 0.647 175.279 174.600 0.053 0.000 1.006 58 S CA 0.782 59.069 58.200 0.146 0.000 0.934 58 S CB -0.588 62.801 63.200 0.315 0.000 0.778 58 S HN 0.779 nan 8.310 nan 0.000 0.517 59 T N 2.652 117.178 114.554 -0.047 0.000 3.882 59 T HA -0.165 4.065 4.350 -0.199 0.000 0.366 59 T C -0.197 174.368 174.700 -0.226 0.000 0.760 59 T CA 0.829 62.836 62.100 -0.155 0.000 1.931 59 T CB -2.582 66.255 68.868 -0.052 0.000 1.807 59 T HN 0.680 nan 8.240 nan 0.000 0.790 60 F N 0.508 120.334 119.950 -0.207 0.000 2.410 60 F HA 0.703 5.111 4.527 -0.198 0.000 0.334 60 F C 0.717 176.425 175.800 -0.154 0.000 1.134 60 F CA -1.067 56.718 58.000 -0.359 0.000 1.227 60 F CB 0.768 39.578 39.000 -0.318 0.000 1.194 60 F HN 0.310 nan 8.300 nan 0.000 0.571 61 E N 2.555 122.869 120.200 0.190 0.000 2.493 61 E HA 0.595 4.826 4.350 -0.199 0.000 0.243 61 E C 0.706 177.506 176.600 0.334 0.000 0.875 61 E CA -0.472 56.079 56.400 0.251 0.000 0.872 61 E CB 1.096 30.899 29.700 0.171 0.000 1.476 61 E HN 0.670 nan 8.360 nan 0.000 0.394 62 A N 1.029 123.974 122.820 0.207 0.000 1.873 62 A HA -0.186 4.015 4.320 -0.199 0.000 0.218 62 A C 1.854 179.514 177.584 0.127 0.000 1.193 62 A CA 2.449 54.575 52.037 0.148 0.000 0.629 62 A CB -1.181 17.873 19.000 0.090 0.000 0.826 62 A HN 0.630 nan 8.150 nan 0.000 0.447 63 S N -1.384 114.372 115.700 0.093 0.000 3.456 63 S HA 0.223 4.574 4.470 -0.199 0.000 0.229 63 S C 0.371 174.867 174.600 -0.174 0.000 1.416 63 S CA -0.097 58.086 58.200 -0.029 0.000 1.197 63 S CB -0.626 62.531 63.200 -0.072 0.000 1.201 63 S HN 0.606 nan 8.310 nan 0.000 0.479 64 H N -0.013 119.089 119.070 0.054 0.000 3.480 64 H HA 0.270 4.707 4.556 -0.198 0.000 0.257 64 H C -0.025 175.300 175.328 -0.005 0.000 1.196 64 H CA -0.371 55.704 56.048 0.045 0.000 1.100 64 H CB 0.328 30.151 29.762 0.101 0.000 1.683 64 H HN 0.460 nan 8.280 nan 0.000 0.702 65 M N 1.001 120.648 119.600 0.078 0.000 2.245 65 M HA 0.316 4.677 4.480 -0.199 0.000 0.330 65 M C 1.157 177.462 176.300 0.008 0.000 1.098 65 M CA 0.826 56.139 55.300 0.021 0.000 1.172 65 M CB 0.265 32.877 32.600 0.019 0.000 1.467 65 M HN 0.444 nan 8.290 nan 0.000 0.454 66 G N 1.234 110.031 108.800 -0.006 0.000 2.619 66 G HA2 -0.137 3.704 3.960 -0.199 0.000 0.686 66 G HA3 -0.137 3.704 3.960 -0.199 0.000 0.686 66 G C 0.279 175.176 174.900 -0.006 0.000 1.256 66 G CA -0.193 44.904 45.100 -0.005 0.000 0.826 66 G HN 1.026 nan 8.290 nan 0.000 0.619 67 T N -1.826 112.724 114.554 -0.006 0.000 3.202 67 T HA -0.036 4.195 4.350 -0.199 0.000 0.267 67 T C 1.505 176.210 174.700 0.008 0.000 1.183 67 T CA 1.690 63.786 62.100 -0.007 0.000 1.055 67 T CB -0.101 68.762 68.868 -0.008 0.000 0.898 67 T HN 0.619 nan 8.240 nan 0.000 0.555 68 D N 2.173 122.588 120.400 0.025 0.000 2.280 68 D HA -0.134 4.387 4.640 -0.199 0.000 0.206 68 D C 2.238 178.587 176.300 0.083 0.000 0.988 68 D CA 1.801 55.841 54.000 0.065 0.000 0.886 68 D CB -0.333 40.523 40.800 0.092 0.000 0.914 68 D HN 0.779 nan 8.370 nan 0.000 0.473 69 T N -2.469 112.102 114.554 0.029 0.000 2.851 69 T HA 0.107 4.338 4.350 -0.199 0.000 0.262 69 T C 2.111 176.862 174.700 0.085 0.000 1.043 69 T CA 1.133 63.246 62.100 0.021 0.000 1.140 69 T CB -0.440 68.340 68.868 -0.147 0.000 0.872 69 T HN 0.071 nan 8.240 nan 0.000 0.446 70 A N 2.386 125.205 122.820 -0.001 0.000 1.883 70 A HA 0.023 4.223 4.320 -0.199 0.000 0.217 70 A C 2.366 179.932 177.584 -0.031 0.000 1.186 70 A CA 1.501 53.499 52.037 -0.065 0.000 0.624 70 A CB -0.827 18.138 19.000 -0.057 0.000 0.822 70 A HN 0.471 nan 8.150 nan 0.000 0.444 71 I N -0.254 120.323 120.570 0.012 0.000 2.248 71 I HA -0.243 3.807 4.170 -0.199 0.000 0.248 71 I C 2.461 178.610 176.117 0.053 0.000 1.107 71 I CA 1.190 62.508 61.300 0.029 0.000 1.373 71 I CB -1.495 36.531 38.000 0.042 0.000 1.055 71 I HN 0.297 nan 8.210 nan 0.000 0.418 72 L N -0.201 121.079 121.223 0.096 0.000 2.056 72 L HA -0.210 4.010 4.340 -0.199 0.000 0.207 72 L C 2.512 179.465 176.870 0.138 0.000 1.078 72 L CA 0.871 55.791 54.840 0.133 0.000 0.749 72 L CB -0.317 41.848 42.059 0.177 0.000 0.901 72 L HN 0.225 nan 8.230 nan 0.000 0.433 73 L N 0.072 121.363 121.223 0.113 0.000 2.093 73 L HA -0.209 4.012 4.340 -0.199 0.000 0.208 73 L C 2.498 179.366 176.870 -0.004 0.000 1.085 73 L CA 1.701 56.560 54.840 0.031 0.000 0.755 73 L CB -0.771 41.103 42.059 -0.309 0.000 0.904 73 L HN 0.171 nan 8.230 nan 0.000 0.435 74 K N -0.399 119.991 120.400 -0.017 0.000 1.987 74 K HA -0.256 3.945 4.320 -0.199 0.000 0.216 74 K C 1.645 178.254 176.600 0.014 0.000 1.051 74 K CA 2.260 58.541 56.287 -0.010 0.000 0.942 74 K CB -0.538 31.956 32.500 -0.010 0.000 0.722 74 K HN 0.422 nan 8.250 nan 0.000 0.444 75 D N 0.047 120.466 120.400 0.032 0.000 2.312 75 D HA -0.063 4.458 4.640 -0.199 0.000 0.211 75 D C 1.725 178.056 176.300 0.051 0.000 0.964 75 D CA 0.922 54.946 54.000 0.040 0.000 0.877 75 D CB 0.154 40.982 40.800 0.046 0.000 0.924 75 D HN 0.429 nan 8.370 nan 0.000 0.515 76 A N 0.789 123.646 122.820 0.062 0.000 1.873 76 A HA -0.094 4.107 4.320 -0.199 0.000 0.215 76 A C 2.319 179.941 177.584 0.064 0.000 1.186 76 A CA 0.694 52.774 52.037 0.072 0.000 0.616 76 A CB -0.657 18.397 19.000 0.090 0.000 0.823 76 A HN 0.152 nan 8.150 nan 0.000 0.442 77 L N -0.675 120.576 121.223 0.046 0.000 2.093 77 L HA -0.163 4.058 4.340 -0.199 0.000 0.208 77 L C 3.071 179.980 176.870 0.066 0.000 1.085 77 L CA 1.016 55.883 54.840 0.046 0.000 0.755 77 L CB -0.424 41.644 42.059 0.015 0.000 0.904 77 L HN 0.435 nan 8.230 nan 0.000 0.435 78 A N -0.118 122.730 122.820 0.047 0.000 1.858 78 A HA -0.195 4.006 4.320 -0.199 0.000 0.216 78 A C 2.508 180.140 177.584 0.080 0.000 1.190 78 A CA 1.839 53.906 52.037 0.050 0.000 0.617 78 A CB -0.878 18.138 19.000 0.027 0.000 0.827 78 A HN 0.391 nan 8.150 nan 0.000 0.443 79 A N -0.264 122.592 122.820 0.061 0.000 1.902 79 A HA 0.174 4.374 4.320 -0.199 0.000 0.217 79 A C 2.512 180.123 177.584 0.044 0.000 1.181 79 A CA 2.142 54.204 52.037 0.041 0.000 0.623 79 A CB -1.047 17.974 19.000 0.036 0.000 0.818 79 A HN 1.093 nan 8.150 nan 0.000 0.443 80 A N -1.182 121.695 122.820 0.095 0.000 1.933 80 A HA -0.212 3.989 4.320 -0.199 0.000 0.218 80 A C 2.155 179.827 177.584 0.148 0.000 1.175 80 A CA 1.796 53.926 52.037 0.154 0.000 0.628 80 A CB -0.895 18.204 19.000 0.165 0.000 0.814 80 A HN 0.770 nan 8.150 nan 0.000 0.444 81 H N 0.159 119.260 119.070 0.051 0.000 2.276 81 H HA -0.055 4.382 4.556 -0.199 0.000 0.301 81 H C 2.372 177.705 175.328 0.008 0.000 1.073 81 H CA 1.854 57.925 56.048 0.039 0.000 1.311 81 H CB -0.517 29.258 29.762 0.022 0.000 1.379 81 H HN 0.365 nan 8.280 nan 0.000 0.494 82 A N 1.629 124.529 122.820 0.133 0.000 1.881 82 A HA -0.307 3.894 4.320 -0.199 0.000 0.219 82 A C 2.666 180.174 177.584 -0.127 0.000 1.215 82 A CA 2.535 54.590 52.037 0.031 0.000 0.648 82 A CB -0.970 18.054 19.000 0.040 0.000 0.832 82 A HN 0.554 nan 8.150 nan 0.000 0.455 83 R N -2.285 118.099 120.500 -0.192 0.000 2.066 83 R HA -0.116 4.105 4.340 -0.199 0.000 0.232 83 R C 1.899 177.910 176.300 -0.482 0.000 1.131 83 R CA 2.040 57.895 56.100 -0.407 0.000 0.955 83 R CB -0.306 29.611 30.300 -0.639 0.000 0.851 83 R HN 0.669 nan 8.270 nan 0.000 0.432 84 Y N -0.711 119.538 120.300 -0.085 0.000 2.524 84 Y HA 0.247 4.679 4.550 -0.198 0.000 0.270 84 Y C 0.079 175.905 175.900 -0.124 0.000 1.094 84 Y CA -0.414 57.636 58.100 -0.085 0.000 1.276 84 Y CB 0.627 39.052 38.460 -0.059 0.000 1.130 84 Y HN -0.128 nan 8.280 nan 0.000 0.536 85 K N 1.018 121.350 120.400 -0.113 0.000 3.974 85 K HA -0.153 4.048 4.320 -0.199 0.000 0.280 85 K C -3.036 173.517 176.600 -0.079 0.000 0.949 85 K CA 0.151 56.309 56.287 -0.216 0.000 0.817 85 K CB -1.148 31.256 32.500 -0.160 0.000 1.535 85 K HN 0.236 nan 8.250 nan 0.000 0.444 86 P HA 0.166 nan 4.420 nan 0.000 0.290 86 P C 0.188 177.501 177.300 0.021 0.000 1.275 86 P CA -0.605 62.498 63.100 0.004 0.000 0.841 86 P CB 1.360 33.072 31.700 0.019 0.000 1.042 87 Q N 0.870 120.682 119.800 0.021 0.000 2.173 87 Q HA -0.038 4.182 4.340 -0.199 0.000 0.208 87 Q C 0.751 176.777 176.000 0.043 0.000 0.989 87 Q CA 1.788 57.610 55.803 0.031 0.000 0.872 87 Q CB -0.185 28.567 28.738 0.024 0.000 0.909 87 Q HN 0.679 nan 8.270 nan 0.000 0.420 88 A N -1.132 121.712 122.820 0.041 0.000 2.529 88 A HA 0.792 4.993 4.320 -0.199 0.000 0.296 88 A C -1.316 176.294 177.584 0.043 0.000 1.205 88 A CA -0.775 51.289 52.037 0.044 0.000 0.671 88 A CB 1.376 20.395 19.000 0.031 0.000 1.301 88 A HN 0.080 nan 8.150 nan 0.000 0.450 89 M N -1.287 118.335 119.600 0.037 0.000 2.755 89 M HA 0.698 5.059 4.480 -0.199 0.000 0.273 89 M C -0.905 175.403 176.300 0.013 0.000 1.278 89 M CA -0.544 54.774 55.300 0.030 0.000 0.819 89 M CB 2.547 35.177 32.600 0.050 0.000 1.694 89 M HN 1.390 nan 8.290 nan 0.000 0.460 90 A N 0.885 123.705 122.820 0.001 0.000 2.547 90 A HA 0.819 5.020 4.320 -0.199 0.000 0.297 90 A C -2.061 175.511 177.584 -0.021 0.000 1.056 90 A CA -0.673 51.359 52.037 -0.009 0.000 0.688 90 A CB 1.965 20.960 19.000 -0.008 0.000 1.282 90 A HN 0.623 nan 8.150 nan 0.000 0.400 91 V N 0.796 120.696 119.914 -0.024 0.000 2.789 91 V HA 0.951 4.951 4.120 -0.199 0.000 0.311 91 V C -0.206 175.871 176.094 -0.030 0.000 1.073 91 V CA 0.411 62.691 62.300 -0.034 0.000 0.921 91 V CB 1.650 33.454 31.823 -0.032 0.000 1.009 91 V HN 2.304 nan 8.190 nan 0.000 0.426 92 A N 5.530 128.328 122.820 -0.038 0.000 2.602 92 A HA 0.869 5.070 4.320 -0.199 0.000 0.290 92 A C -1.871 175.713 177.584 -0.000 0.000 1.114 92 A CA -0.761 51.268 52.037 -0.014 0.000 0.683 92 A CB 1.621 20.616 19.000 -0.008 0.000 1.281 92 A HN 0.873 nan 8.150 nan 0.000 0.416 93 L N 1.607 122.857 121.223 0.045 0.000 2.295 93 L HA 0.540 4.761 4.340 -0.199 0.000 0.285 93 L C 1.020 177.931 176.870 0.067 0.000 1.035 93 L CA -0.627 54.267 54.840 0.090 0.000 0.806 93 L CB 1.801 43.941 42.059 0.136 0.000 1.214 93 L HN 0.949 nan 8.230 nan 0.000 0.426 94 T N -2.240 112.324 114.554 0.016 0.000 2.813 94 T HA 0.044 4.275 4.350 -0.199 0.000 0.297 94 T C 1.554 176.330 174.700 0.127 0.000 1.036 94 T CA -0.319 61.790 62.100 0.016 0.000 1.044 94 T CB 1.104 69.893 68.868 -0.132 0.000 0.993 94 T HN 0.866 nan 8.240 nan 0.000 0.535 95 C N 0.467 119.851 119.300 0.140 0.000 2.403 95 C HA -0.087 4.253 4.460 -0.199 0.000 0.277 95 C C 2.600 177.752 174.990 0.271 0.000 1.248 95 C CA 1.225 60.330 59.018 0.143 0.000 1.762 95 C CB -2.264 25.432 27.740 -0.073 0.000 2.014 95 C HN 0.947 nan 8.230 nan 0.000 0.486 96 T N 1.763 116.445 114.554 0.214 0.000 2.746 96 T HA 0.016 4.247 4.350 -0.199 0.000 0.267 96 T C 2.252 177.112 174.700 0.267 0.000 1.039 96 T CA 2.007 64.253 62.100 0.244 0.000 1.142 96 T CB -0.531 68.465 68.868 0.213 0.000 0.866 96 T HN 0.807 nan 8.240 nan 0.000 0.444 97 A N 0.999 123.983 122.820 0.273 0.000 2.119 97 A HA 0.019 4.220 4.320 -0.199 0.000 0.217 97 A C 2.120 179.830 177.584 0.210 0.000 1.153 97 A CA 0.933 53.129 52.037 0.266 0.000 0.692 97 A CB -0.398 18.798 19.000 0.326 0.000 0.799 97 A HN 0.494 nan 8.150 nan 0.000 0.458 98 E N -0.132 120.198 120.200 0.217 0.000 2.268 98 E HA -0.062 4.169 4.350 -0.199 0.000 0.195 98 E C 1.014 177.694 176.600 0.134 0.000 0.995 98 E CA 0.584 57.102 56.400 0.197 0.000 0.836 98 E CB -0.080 29.793 29.700 0.289 0.000 0.763 98 E HN 0.673 nan 8.360 nan 0.000 0.491 99 L N 1.111 122.412 121.223 0.131 0.000 2.611 99 L HA 0.141 4.362 4.340 -0.199 0.000 0.229 99 L C 0.197 177.092 176.870 0.041 0.000 1.137 99 L CA -0.271 54.602 54.840 0.055 0.000 0.901 99 L CB 0.066 42.155 42.059 0.050 0.000 1.098 99 L HN 0.025 nan 8.230 nan 0.000 0.456 100 L N -0.842 120.414 121.223 0.054 0.000 2.347 100 L HA 0.298 4.518 4.340 -0.199 0.000 0.268 100 L C 1.221 178.103 176.870 0.020 0.000 1.019 100 L CA 0.132 54.982 54.840 0.017 0.000 0.806 100 L CB 0.770 42.821 42.059 -0.014 0.000 1.339 100 L HN -0.139 nan 8.230 nan 0.000 0.463 101 Q N -0.343 119.456 119.800 -0.000 0.000 2.339 101 Q HA 0.094 4.315 4.340 -0.199 0.000 0.205 101 Q C -0.678 175.315 176.000 -0.012 0.000 0.925 101 Q CA 0.302 56.102 55.803 -0.005 0.000 0.898 101 Q CB 0.151 28.881 28.738 -0.012 0.000 1.013 101 Q HN 0.598 nan 8.270 nan 0.000 0.504 102 D N 3.059 123.445 120.400 -0.023 0.000 2.487 102 D HA -0.047 4.474 4.640 -0.199 0.000 0.243 102 D C 0.185 176.443 176.300 -0.070 0.000 1.154 102 D CA 0.581 54.539 54.000 -0.070 0.000 0.876 102 D CB 0.660 41.375 40.800 -0.143 0.000 1.161 102 D HN 0.199 nan 8.370 nan 0.000 0.478 103 D N 2.236 122.594 120.400 -0.069 0.000 2.278 103 D HA 0.143 4.664 4.640 -0.199 0.000 0.245 103 D C -2.148 174.113 176.300 -0.065 0.000 1.052 103 D CA -1.862 52.109 54.000 -0.047 0.000 0.834 103 D CB 2.884 43.670 40.800 -0.024 0.000 1.194 103 D HN 0.016 nan 8.370 nan 0.000 0.481 104 P HA -0.039 nan 4.420 nan 0.000 0.229 104 P C 0.799 178.074 177.300 -0.042 0.000 1.160 104 P CA 0.617 63.682 63.100 -0.057 0.000 0.777 104 P CB 0.432 32.112 31.700 -0.033 0.000 0.814 105 N N 0.016 118.697 118.700 -0.031 0.000 2.148 105 N HA -0.042 4.579 4.740 -0.199 0.000 0.186 105 N C 2.164 177.656 175.510 -0.030 0.000 1.031 105 N CA 1.105 54.140 53.050 -0.025 0.000 0.848 105 N CB -0.498 37.979 38.487 -0.017 0.000 1.005 105 N HN -0.002 nan 8.380 nan 0.000 0.427 106 G N 0.811 109.591 108.800 -0.032 0.000 2.422 106 G HA2 -0.170 3.671 3.960 -0.199 0.000 0.218 106 G HA3 -0.170 3.671 3.960 -0.199 0.000 0.218 106 G C 1.399 176.276 174.900 -0.038 0.000 1.146 106 G CA 0.566 45.646 45.100 -0.032 0.000 0.769 106 G HN 0.253 nan 8.290 nan 0.000 0.547 107 I N 1.607 122.146 120.570 -0.051 0.000 2.406 107 I HA -0.115 3.936 4.170 -0.199 0.000 0.249 107 I C 3.113 179.202 176.117 -0.047 0.000 1.122 107 I CA 1.256 62.523 61.300 -0.056 0.000 1.431 107 I CB -0.245 37.705 38.000 -0.083 0.000 1.087 107 I HN 0.306 nan 8.210 nan 0.000 0.424 108 S N 1.198 116.871 115.700 -0.045 0.000 2.368 108 S HA -0.112 4.239 4.470 -0.199 0.000 0.224 108 S C 2.160 176.740 174.600 -0.034 0.000 1.029 108 S CA 0.509 58.687 58.200 -0.037 0.000 0.988 108 S CB -0.400 62.781 63.200 -0.032 0.000 0.838 108 S HN 0.324 nan 8.310 nan 0.000 0.462 109 R N 1.814 122.296 120.500 -0.030 0.000 2.082 109 R HA -0.043 4.178 4.340 -0.199 0.000 0.234 109 R C 2.827 179.110 176.300 -0.028 0.000 1.136 109 R CA 1.508 57.592 56.100 -0.027 0.000 0.935 109 R CB -1.320 28.966 30.300 -0.023 0.000 0.842 109 R HN 0.565 nan 8.270 nan 0.000 0.430 110 A N 1.699 124.501 122.820 -0.029 0.000 1.852 110 A HA -0.226 3.975 4.320 -0.199 0.000 0.217 110 A C 2.324 179.890 177.584 -0.031 0.000 1.215 110 A CA 1.607 53.628 52.037 -0.027 0.000 0.641 110 A CB -1.088 17.896 19.000 -0.027 0.000 0.838 110 A HN 0.313 nan 8.150 nan 0.000 0.450 111 L N -1.304 119.899 121.223 -0.034 0.000 2.034 111 L HA -0.289 3.932 4.340 -0.199 0.000 0.217 111 L C 0.817 177.657 176.870 -0.051 0.000 1.077 111 L CA 1.762 56.578 54.840 -0.040 0.000 0.769 111 L CB -0.537 41.498 42.059 -0.041 0.000 0.890 111 L HN 0.782 nan 8.230 nan 0.000 0.435 112 N N -0.456 118.213 118.700 -0.051 0.000 2.573 112 N HA -0.184 4.437 4.740 -0.199 0.000 0.275 112 N C -0.915 174.544 175.510 -0.084 0.000 1.208 112 N CA 0.111 53.128 53.050 -0.055 0.000 0.688 112 N CB -0.688 37.774 38.487 -0.042 0.000 0.882 112 N HN 0.062 nan 8.380 nan 0.000 0.548 113 L N 3.472 124.631 121.223 -0.107 0.000 2.439 113 L HA 0.511 4.732 4.340 -0.199 0.000 0.259 113 L C -0.471 176.320 176.870 -0.131 0.000 1.129 113 L CA -1.660 53.065 54.840 -0.192 0.000 0.803 113 L CB 0.011 41.920 42.059 -0.251 0.000 1.161 113 L HN 0.361 nan 8.230 nan 0.000 0.462 114 P HA -0.084 nan 4.420 nan 0.000 0.216 114 P C -0.131 177.180 177.300 0.018 0.000 1.150 114 P CA 0.876 63.959 63.100 -0.028 0.000 0.837 114 P CB -0.077 31.646 31.700 0.039 0.000 0.786 115 V N -4.793 115.148 119.914 0.044 0.000 2.966 115 V HA 0.605 4.606 4.120 -0.199 0.000 0.317 115 V C -2.702 173.411 176.094 0.033 0.000 1.070 115 V CA -2.841 59.496 62.300 0.062 0.000 1.008 115 V CB 0.647 32.538 31.823 0.113 0.000 1.070 115 V HN -0.235 nan 8.190 nan 0.000 0.457 116 P HA 0.350 nan 4.420 nan 0.000 0.268 116 P C -0.953 176.357 177.300 0.017 0.000 1.204 116 P CA 0.017 63.126 63.100 0.015 0.000 0.768 116 P CB 0.816 32.523 31.700 0.012 0.000 0.842 117 V N 4.259 124.176 119.914 0.005 0.000 2.409 117 V HA 0.202 4.203 4.120 -0.199 0.000 0.290 117 V C -0.083 176.007 176.094 -0.006 0.000 1.017 117 V CA -0.698 61.604 62.300 0.004 0.000 0.841 117 V CB 1.988 33.811 31.823 0.000 0.000 1.003 117 V HN 0.218 nan 8.190 nan 0.000 0.426 118 V N 7.422 127.332 119.914 -0.007 0.000 2.383 118 V HA 0.411 4.412 4.120 -0.199 0.000 0.275 118 V C -2.169 173.915 176.094 -0.016 0.000 1.036 118 V CA -1.820 60.471 62.300 -0.014 0.000 0.889 118 V CB 1.501 33.314 31.823 -0.016 0.000 0.985 118 V HN 0.696 nan 8.190 nan 0.000 0.459 119 P HA 0.497 nan 4.420 nan 0.000 0.290 119 P C -1.072 176.221 177.300 -0.012 0.000 1.276 119 P CA -0.398 62.693 63.100 -0.015 0.000 0.808 119 P CB 1.297 32.988 31.700 -0.016 0.000 0.966 120 L N 2.497 123.717 121.223 -0.006 0.000 2.329 120 L HA 0.453 4.674 4.340 -0.199 0.000 0.279 120 L C 0.634 177.518 176.870 0.022 0.000 1.014 120 L CA -0.671 54.168 54.840 -0.002 0.000 0.814 120 L CB 1.802 43.855 42.059 -0.009 0.000 1.257 120 L HN 0.233 nan 8.230 nan 0.000 0.424 121 E N 4.625 124.845 120.200 0.035 0.000 2.046 121 E HA 0.391 4.622 4.350 -0.199 0.000 0.279 121 E C -1.080 175.597 176.600 0.128 0.000 0.989 121 E CA -0.233 56.215 56.400 0.080 0.000 0.798 121 E CB 1.084 30.840 29.700 0.093 0.000 1.086 121 E HN 0.406 nan 8.360 nan 0.000 0.399 122 L N 5.336 126.642 121.223 0.139 0.000 2.384 122 L HA 0.342 4.563 4.340 -0.199 0.000 0.261 122 L C -2.374 174.619 176.870 0.205 0.000 1.024 122 L CA -2.215 52.734 54.840 0.182 0.000 0.899 122 L CB 0.912 43.049 42.059 0.130 0.000 1.243 122 L HN 0.202 nan 8.230 nan 0.000 0.449 123 P HA 0.040 nan 4.420 nan 0.000 0.268 123 P C 0.769 178.179 177.300 0.184 0.000 1.485 123 P CA 0.166 63.388 63.100 0.203 0.000 1.102 123 P CB 1.096 32.882 31.700 0.143 0.000 1.501 124 S N 2.026 117.827 115.700 0.168 0.000 2.607 124 S HA -0.041 4.310 4.470 -0.199 0.000 0.224 124 S C 0.629 175.064 174.600 -0.275 0.000 0.969 124 S CA 0.486 58.662 58.200 -0.041 0.000 0.927 124 S CB -0.572 62.560 63.200 -0.113 0.000 0.772 124 S HN 0.320 nan 8.310 nan 0.000 0.533 125 Y N 0.399 120.742 120.300 0.072 0.000 2.481 125 Y HA 0.362 4.793 4.550 -0.198 0.000 0.247 125 Y C 2.075 178.000 175.900 0.041 0.000 1.151 125 Y CA 0.036 58.169 58.100 0.055 0.000 1.238 125 Y CB 0.645 39.134 38.460 0.049 0.000 1.179 125 Y HN 0.296 nan 8.280 nan 0.000 0.524 126 S N -1.300 114.488 115.700 0.147 0.000 2.619 126 S HA 0.315 4.666 4.470 -0.199 0.000 0.238 126 S C 0.613 175.230 174.600 0.027 0.000 1.068 126 S CA -0.360 57.886 58.200 0.077 0.000 0.926 126 S CB 0.786 64.017 63.200 0.052 0.000 0.864 126 S HN -0.012 nan 8.310 nan 0.000 0.493 127 R N 1.173 121.697 120.500 0.041 0.000 3.018 127 R HA 0.755 4.976 4.340 -0.199 0.000 0.243 127 R C -0.812 175.543 176.300 0.091 0.000 1.315 127 R CA -0.610 55.517 56.100 0.045 0.000 1.039 127 R CB 0.661 30.984 30.300 0.038 0.000 1.315 127 R HN 0.047 nan 8.270 nan 0.000 0.492 128 K N -0.258 120.227 120.400 0.143 0.000 2.318 128 K HA 0.192 4.393 4.320 -0.199 0.000 0.265 128 K C 0.751 177.427 176.600 0.126 0.000 1.055 128 K CA -0.734 55.619 56.287 0.110 0.000 0.896 128 K CB 1.837 34.400 32.500 0.106 0.000 1.479 128 K HN 0.582 nan 8.250 nan 0.000 0.449 129 E N 0.805 121.047 120.200 0.071 0.000 2.068 129 E HA -0.369 3.861 4.350 -0.199 0.000 0.207 129 E C 1.137 177.784 176.600 0.079 0.000 1.032 129 E CA 2.244 58.671 56.400 0.045 0.000 0.839 129 E CB -0.049 29.663 29.700 0.021 0.000 0.758 129 E HN 0.403 nan 8.360 nan 0.000 0.457 130 N N -0.653 118.116 118.700 0.115 0.000 2.104 130 N HA -0.189 4.431 4.740 -0.199 0.000 0.190 130 N C 1.526 177.115 175.510 0.132 0.000 1.024 130 N CA 1.326 54.444 53.050 0.113 0.000 0.853 130 N CB -0.553 38.002 38.487 0.113 0.000 1.008 130 N HN 0.339 nan 8.380 nan 0.000 0.424 131 Y N 0.952 121.280 120.300 0.046 0.000 2.145 131 Y HA -0.083 4.347 4.550 -0.199 0.000 0.286 131 Y C 2.310 178.242 175.900 0.054 0.000 1.145 131 Y CA 1.902 60.030 58.100 0.046 0.000 1.148 131 Y CB -0.878 37.608 38.460 0.043 0.000 0.981 131 Y HN 0.035 nan 8.280 nan 0.000 0.507 132 G N 0.041 108.807 108.800 -0.056 0.000 2.505 132 G HA2 -0.354 3.487 3.960 -0.199 0.000 0.220 132 G HA3 -0.354 3.487 3.960 -0.199 0.000 0.220 132 G C 1.854 176.686 174.900 -0.113 0.000 1.145 132 G CA 1.478 46.504 45.100 -0.124 0.000 0.761 132 G HN 0.660 nan 8.290 nan 0.000 0.571 133 A N 0.485 123.283 122.820 -0.037 0.000 1.877 133 A HA -0.074 4.127 4.320 -0.199 0.000 0.216 133 A C 2.145 179.737 177.584 0.014 0.000 1.186 133 A CA 2.231 54.268 52.037 0.001 0.000 0.620 133 A CB -0.521 18.493 19.000 0.024 0.000 0.822 133 A HN 0.341 nan 8.150 nan 0.000 0.443 134 D N -0.743 119.644 120.400 -0.021 0.000 2.077 134 D HA -0.136 4.384 4.640 -0.199 0.000 0.196 134 D C 1.976 178.252 176.300 -0.041 0.000 0.986 134 D CA 1.532 55.547 54.000 0.024 0.000 0.829 134 D CB -0.226 40.596 40.800 0.036 0.000 0.983 134 D HN 0.370 nan 8.370 nan 0.000 0.453 135 E N 0.016 120.046 120.200 -0.284 0.000 2.021 135 E HA -0.175 4.056 4.350 -0.199 0.000 0.200 135 E C 2.011 178.533 176.600 -0.130 0.000 1.015 135 E CA 2.337 58.556 56.400 -0.301 0.000 0.824 135 E CB -0.926 28.381 29.700 -0.656 0.000 0.762 135 E HN 0.170 nan 8.360 nan 0.000 0.454 136 T N 0.254 114.748 114.554 -0.101 0.000 2.680 136 T HA -0.225 4.006 4.350 -0.199 0.000 0.268 136 T C 1.522 176.271 174.700 0.081 0.000 1.033 136 T CA 1.657 63.752 62.100 -0.008 0.000 1.152 136 T CB -0.586 68.290 68.868 0.012 0.000 0.859 136 T HN 0.243 nan 8.240 nan 0.000 0.452 137 F N 1.665 121.578 119.950 -0.062 0.000 2.187 137 F HA 0.186 4.595 4.527 -0.197 0.000 0.295 137 F C 2.447 178.228 175.800 -0.031 0.000 1.091 137 F CA 0.546 58.527 58.000 -0.031 0.000 1.308 137 F CB -0.379 38.615 39.000 -0.010 0.000 1.030 137 F HN -0.099 nan 8.300 nan 0.000 0.487 138 R N 0.639 121.085 120.500 -0.090 0.000 2.097 138 R HA -0.236 3.985 4.340 -0.199 0.000 0.236 138 R C 2.333 178.508 176.300 -0.209 0.000 1.135 138 R CA 1.829 57.822 56.100 -0.179 0.000 0.934 138 R CB -0.951 29.288 30.300 -0.101 0.000 0.846 138 R HN 0.343 nan 8.270 nan 0.000 0.431 139 A N 1.048 123.784 122.820 -0.140 0.000 1.927 139 A HA -0.201 4.000 4.320 -0.199 0.000 0.220 139 A C 2.110 179.627 177.584 -0.112 0.000 1.185 139 A CA 1.411 53.375 52.037 -0.121 0.000 0.639 139 A CB -0.561 18.395 19.000 -0.074 0.000 0.820 139 A HN 0.307 nan 8.150 nan 0.000 0.451 140 L N -0.629 120.538 121.223 -0.093 0.000 2.056 140 L HA -0.100 4.120 4.340 -0.199 0.000 0.207 140 L C 2.652 179.452 176.870 -0.116 0.000 1.078 140 L CA 1.422 56.223 54.840 -0.065 0.000 0.749 140 L CB -0.952 41.118 42.059 0.019 0.000 0.901 140 L HN 0.223 nan 8.230 nan 0.000 0.433 141 V N -0.298 119.471 119.914 -0.242 0.000 2.307 141 V HA -0.266 3.735 4.120 -0.199 0.000 0.245 141 V C 2.704 178.771 176.094 -0.045 0.000 1.045 141 V CA 1.695 63.876 62.300 -0.199 0.000 1.024 141 V CB -0.659 30.945 31.823 -0.366 0.000 0.651 141 V HN 0.463 nan 8.190 nan 0.000 0.449 142 R N 1.640 122.051 120.500 -0.148 0.000 2.105 142 R HA -0.136 4.085 4.340 -0.199 0.000 0.239 142 R C 1.908 178.165 176.300 -0.072 0.000 1.135 142 R CA 2.191 58.126 56.100 -0.276 0.000 0.967 142 R CB -0.719 29.241 30.300 -0.567 0.000 0.861 142 R HN 0.427 nan 8.270 nan 0.000 0.442 143 A N -0.435 122.345 122.820 -0.068 0.000 2.030 143 A HA 0.209 4.409 4.320 -0.199 0.000 0.215 143 A C 1.921 179.502 177.584 -0.004 0.000 1.164 143 A CA 0.775 52.794 52.037 -0.030 0.000 0.697 143 A CB 0.066 19.045 19.000 -0.035 0.000 0.827 143 A HN 0.352 nan 8.150 nan 0.000 0.457 144 L N -1.382 119.838 121.223 -0.004 0.000 2.672 144 L HA 0.326 4.547 4.340 -0.199 0.000 0.236 144 L C 1.064 177.941 176.870 0.012 0.000 1.092 144 L CA 0.088 54.932 54.840 0.005 0.000 0.887 144 L CB 0.243 42.304 42.059 0.004 0.000 1.168 144 L HN 0.276 nan 8.230 nan 0.000 0.502 145 A N 1.313 124.146 122.820 0.022 0.000 2.366 145 A HA 0.564 4.765 4.320 -0.199 0.000 0.272 145 A C -0.253 177.341 177.584 0.018 0.000 1.135 145 A CA -0.228 51.819 52.037 0.016 0.000 0.804 145 A CB 0.362 19.369 19.000 0.012 0.000 1.064 145 A HN 0.039 nan 8.150 nan 0.000 0.499 146 V N 0.300 120.216 119.914 0.002 0.000 2.876 146 V HA 0.694 4.694 4.120 -0.199 0.000 0.312 146 V C -2.955 173.131 176.094 -0.014 0.000 1.085 146 V CA -2.623 59.676 62.300 -0.002 0.000 0.945 146 V CB 1.358 33.183 31.823 0.004 0.000 1.017 146 V HN 0.681 nan 8.190 nan 0.000 0.428 147 P HA 0.437 nan 4.420 nan 0.000 0.268 147 P C -0.651 176.637 177.300 -0.020 0.000 1.208 147 P CA 0.039 63.124 63.100 -0.025 0.000 0.777 147 P CB 0.364 32.050 31.700 -0.024 0.000 0.875 148 M N 0.417 120.002 119.600 -0.025 0.000 2.603 148 M HA 0.240 4.601 4.480 -0.199 0.000 0.275 148 M C -1.007 175.273 176.300 -0.033 0.000 1.226 148 M CA -0.753 54.533 55.300 -0.023 0.000 0.870 148 M CB 2.298 34.888 32.600 -0.018 0.000 1.716 148 M HN 0.112 nan 8.290 nan 0.000 0.482 149 E N 1.484 121.666 120.200 -0.030 0.000 2.338 149 E HA 0.293 4.524 4.350 -0.199 0.000 0.272 149 E C -0.806 175.760 176.600 -0.056 0.000 1.029 149 E CA -0.091 56.285 56.400 -0.040 0.000 0.872 149 E CB 0.738 30.422 29.700 -0.027 0.000 1.015 149 E HN 0.280 nan 8.360 nan 0.000 0.417 150 R N 1.458 121.898 120.500 -0.100 0.000 2.734 150 R HA 0.097 4.318 4.340 -0.199 0.000 0.266 150 R C -0.188 176.068 176.300 -0.073 0.000 1.044 150 R CA 0.064 56.063 56.100 -0.169 0.000 1.128 150 R CB -0.083 29.992 30.300 -0.375 0.000 1.010 150 R HN 0.690 nan 8.270 nan 0.000 0.461 151 T N 1.257 115.807 114.554 -0.008 0.000 2.906 151 T HA 0.060 4.291 4.350 -0.199 0.000 0.320 151 T C -1.373 173.392 174.700 0.108 0.000 1.088 151 T CA -1.155 60.992 62.100 0.078 0.000 1.120 151 T CB 0.352 69.301 68.868 0.135 0.000 1.000 151 T HN 0.408 nan 8.240 nan 0.000 0.550 152 P HA -0.137 nan 4.420 nan 0.000 0.213 152 P C 0.785 178.147 177.300 0.104 0.000 1.170 152 P CA 1.398 64.542 63.100 0.073 0.000 0.902 152 P CB -0.032 31.697 31.700 0.047 0.000 0.789 153 E N 0.655 120.913 120.200 0.097 0.000 2.322 153 E HA 0.201 4.431 4.350 -0.199 0.000 0.257 153 E C -0.283 176.373 176.600 0.094 0.000 1.155 153 E CA -0.767 55.678 56.400 0.074 0.000 0.936 153 E CB 0.496 30.218 29.700 0.036 0.000 1.130 153 E HN -0.133 nan 8.360 nan 0.000 0.465 154 V N 1.070 120.936 119.914 -0.081 0.000 2.508 154 V HA 0.324 4.325 4.120 -0.199 0.000 0.281 154 V C 0.493 176.502 176.094 -0.142 0.000 1.041 154 V CA -0.017 62.038 62.300 -0.410 0.000 1.016 154 V CB -0.056 31.541 31.823 -0.376 0.000 0.984 154 V HN 0.836 nan 8.190 nan 0.000 0.478 155 T N 1.334 115.864 114.554 -0.040 0.000 2.896 155 T HA 0.795 5.026 4.350 -0.199 0.000 0.297 155 T C -0.469 174.239 174.700 0.012 0.000 1.108 155 T CA -0.598 61.533 62.100 0.051 0.000 1.004 155 T CB 1.795 70.715 68.868 0.086 0.000 1.159 155 T HN 1.162 nan 8.240 nan 0.000 0.499 156 C N 0.532 119.731 119.300 -0.170 0.000 3.291 156 C HA 0.879 5.220 4.460 -0.199 0.000 0.316 156 C C -1.000 173.842 174.990 -0.246 0.000 1.391 156 C CA -1.149 57.609 59.018 -0.435 0.000 1.394 156 C CB 0.410 27.425 27.740 -1.209 0.000 1.744 156 C HN 1.073 nan 8.230 nan 0.000 0.461 157 N N 0.153 118.718 118.700 -0.224 0.000 2.443 157 N HA 0.737 5.358 4.740 -0.199 0.000 0.293 157 N C -1.260 174.196 175.510 -0.090 0.000 1.159 157 N CA -0.625 52.367 53.050 -0.098 0.000 0.904 157 N CB 0.982 39.456 38.487 -0.023 0.000 1.214 157 N HN 0.680 nan 8.380 nan 0.000 0.513 158 L N 1.663 122.864 121.223 -0.036 0.000 2.265 158 L HA 0.442 4.663 4.340 -0.199 0.000 0.289 158 L C -1.079 175.798 176.870 0.012 0.000 1.033 158 L CA -0.768 54.052 54.840 -0.033 0.000 0.814 158 L CB 0.417 42.450 42.059 -0.043 0.000 1.203 158 L HN 0.250 nan 8.230 nan 0.000 0.423 159 L N 3.011 124.248 121.223 0.024 0.000 2.296 159 L HA 0.722 4.942 4.340 -0.199 0.000 0.286 159 L C 0.749 177.638 176.870 0.032 0.000 1.023 159 L CA 0.386 55.289 54.840 0.106 0.000 0.812 159 L CB 1.544 43.703 42.059 0.167 0.000 1.223 159 L HN 0.798 nan 8.230 nan 0.000 0.421 160 G N 2.286 111.077 108.800 -0.015 0.000 2.545 160 G HA2 -0.092 3.749 3.960 -0.199 0.000 0.195 160 G HA3 -0.092 3.749 3.960 -0.199 0.000 0.195 160 G C 0.313 175.289 174.900 0.128 0.000 1.009 160 G CA -0.149 44.973 45.100 0.037 0.000 0.703 160 G HN 0.915 nan 8.290 nan 0.000 0.479 161 A N 0.892 123.785 122.820 0.122 0.000 2.462 161 A HA 0.730 4.931 4.320 -0.199 0.000 0.243 161 A C 0.783 178.472 177.584 0.174 0.000 1.076 161 A CA 1.681 53.859 52.037 0.235 0.000 0.773 161 A CB 0.236 19.334 19.000 0.164 0.000 1.010 161 A HN 1.931 nan 8.150 nan 0.000 0.493 162 T N -1.521 113.238 114.554 0.343 0.000 2.754 162 T HA 0.747 4.978 4.350 -0.199 0.000 0.296 162 T C -0.085 174.659 174.700 0.072 0.000 1.205 162 T CA -0.150 62.009 62.100 0.098 0.000 1.009 162 T CB 0.887 69.769 68.868 0.024 0.000 1.368 162 T HN 1.825 nan 8.240 nan 0.000 0.509 163 A N 0.749 123.623 122.820 0.090 0.000 2.386 163 A HA 0.638 4.839 4.320 -0.199 0.000 0.248 163 A C 1.296 178.925 177.584 0.075 0.000 1.082 163 A CA -0.460 51.669 52.037 0.152 0.000 0.789 163 A CB -0.790 18.397 19.000 0.312 0.000 1.025 163 A HN 1.608 nan 8.150 nan 0.000 0.490 164 L N -0.498 120.752 121.223 0.044 0.000 4.179 164 L HA -0.213 4.007 4.340 -0.199 0.000 0.418 164 L C 1.010 177.908 176.870 0.047 0.000 1.168 164 L CA 0.359 55.197 54.840 -0.003 0.000 0.972 164 L CB -1.609 40.288 42.059 -0.270 0.000 2.005 164 L HN 1.035 nan 8.230 nan 0.000 0.935 165 G N -0.198 108.461 108.800 -0.233 0.000 2.353 165 G HA2 0.329 4.170 3.960 -0.199 0.000 0.284 165 G HA3 0.329 4.170 3.960 -0.199 0.000 0.284 165 G C -0.653 173.844 174.900 -0.671 0.000 1.172 165 G CA -0.376 44.073 45.100 -1.086 0.000 0.854 165 G HN 0.148 nan 8.290 nan 0.000 0.485 166 F N 4.373 124.000 119.950 -0.539 0.000 2.519 166 F HA 0.270 4.670 4.527 -0.211 0.000 0.375 166 F C 1.254 176.934 175.800 -0.199 0.000 1.084 166 F CA -0.596 57.157 58.000 -0.411 0.000 1.147 166 F CB 0.325 39.181 39.000 -0.241 0.000 1.088 166 F HN 0.538 nan 8.300 nan 0.000 0.555 167 R N 3.552 123.564 120.500 -0.813 0.000 3.770 167 R HA -0.279 3.942 4.340 -0.199 0.000 0.305 167 R C 0.649 176.897 176.300 -0.087 0.000 1.184 167 R CA 1.136 56.900 56.100 -0.561 0.000 0.823 167 R CB -2.921 26.934 30.300 -0.741 0.000 1.285 167 R HN 0.794 nan 8.270 nan 0.000 0.499 168 H N 0.323 119.278 119.070 -0.191 0.000 2.333 168 H HA 0.055 4.491 4.556 -0.200 0.000 0.302 168 H C 2.134 177.466 175.328 0.007 0.000 1.075 168 H CA 1.741 57.788 56.048 -0.002 0.000 1.348 168 H CB -0.051 29.703 29.762 -0.015 0.000 1.393 168 H HN 0.379 nan 8.280 nan 0.000 0.509 169 R N 0.677 121.236 120.500 0.099 0.000 2.143 169 R HA -0.193 4.028 4.340 -0.199 0.000 0.239 169 R C 1.150 177.482 176.300 0.053 0.000 1.126 169 R CA 2.470 58.610 56.100 0.067 0.000 0.927 169 R CB -0.184 30.142 30.300 0.042 0.000 0.860 169 R HN 0.306 nan 8.270 nan 0.000 0.433 170 D N -0.155 120.232 120.400 -0.021 0.000 2.277 170 D HA -0.077 4.444 4.640 -0.199 0.000 0.208 170 D C 1.423 177.695 176.300 -0.047 0.000 0.962 170 D CA 0.820 54.794 54.000 -0.043 0.000 0.865 170 D CB -0.310 40.260 40.800 -0.383 0.000 0.939 170 D HN 0.305 nan 8.370 nan 0.000 0.510 171 D N 0.171 120.539 120.400 -0.054 0.000 2.097 171 D HA -0.090 4.430 4.640 -0.199 0.000 0.197 171 D C 2.310 178.589 176.300 -0.035 0.000 0.984 171 D CA 0.392 54.362 54.000 -0.050 0.000 0.826 171 D CB -0.158 40.643 40.800 0.001 0.000 0.973 171 D HN -0.001 nan 8.370 nan 0.000 0.460 172 V N 1.568 121.483 119.914 0.002 0.000 2.231 172 V HA -0.317 3.684 4.120 -0.199 0.000 0.248 172 V C 2.522 178.631 176.094 0.026 0.000 1.054 172 V CA 2.080 64.382 62.300 0.004 0.000 1.015 172 V CB -1.034 30.809 31.823 0.033 0.000 0.638 172 V HN 0.210 nan 8.190 nan 0.000 0.444 173 A N -0.080 122.784 122.820 0.074 0.000 1.859 173 A HA -0.358 3.843 4.320 -0.199 0.000 0.218 173 A C 2.205 179.850 177.584 0.102 0.000 1.209 173 A CA 2.561 54.663 52.037 0.108 0.000 0.639 173 A CB -0.807 18.324 19.000 0.218 0.000 0.835 173 A HN 0.582 nan 8.150 nan 0.000 0.450 174 E N -0.690 119.594 120.200 0.139 0.000 2.118 174 E HA -0.129 4.102 4.350 -0.199 0.000 0.195 174 E C 1.826 178.428 176.600 0.004 0.000 0.992 174 E CA 1.447 57.904 56.400 0.094 0.000 0.804 174 E CB -0.364 29.369 29.700 0.055 0.000 0.741 174 E HN 0.235 nan 8.360 nan 0.000 0.458 175 V N -0.062 119.830 119.914 -0.037 0.000 2.379 175 V HA -0.239 3.762 4.120 -0.199 0.000 0.245 175 V C 2.105 178.204 176.094 0.007 0.000 1.044 175 V CA 2.118 64.384 62.300 -0.057 0.000 1.036 175 V CB -0.610 31.134 31.823 -0.131 0.000 0.664 175 V HN 0.423 nan 8.190 nan 0.000 0.453 176 T N -0.476 114.085 114.554 0.012 0.000 2.635 176 T HA -0.312 3.919 4.350 -0.199 0.000 0.267 176 T C 1.925 176.645 174.700 0.034 0.000 1.040 176 T CA 1.877 63.991 62.100 0.024 0.000 1.156 176 T CB -0.293 68.586 68.868 0.018 0.000 0.863 176 T HN 0.379 nan 8.240 nan 0.000 0.430 177 K N 0.505 120.925 120.400 0.034 0.000 2.052 177 K HA -0.189 4.012 4.320 -0.199 0.000 0.215 177 K C 2.159 178.793 176.600 0.057 0.000 1.053 177 K CA 1.841 58.153 56.287 0.041 0.000 0.934 177 K CB -0.443 32.086 32.500 0.048 0.000 0.717 177 K HN 0.370 nan 8.250 nan 0.000 0.450 178 L N -0.912 120.343 121.223 0.054 0.000 2.395 178 L HA 0.006 4.227 4.340 -0.199 0.000 0.218 178 L C 1.776 178.703 176.870 0.095 0.000 1.130 178 L CA 1.281 56.162 54.840 0.069 0.000 0.826 178 L CB -0.598 41.460 42.059 -0.002 0.000 0.941 178 L HN 0.057 nan 8.230 nan 0.000 0.451 179 L N 0.465 121.748 121.223 0.100 0.000 2.044 179 L HA -0.025 4.196 4.340 -0.199 0.000 0.205 179 L C 2.882 179.795 176.870 0.073 0.000 1.075 179 L CA 1.142 56.047 54.840 0.108 0.000 0.747 179 L CB -0.792 41.335 42.059 0.113 0.000 0.903 179 L HN 0.406 nan 8.230 nan 0.000 0.435 180 A N -0.228 122.626 122.820 0.056 0.000 2.032 180 A HA -0.207 3.994 4.320 -0.199 0.000 0.221 180 A C 2.222 179.831 177.584 0.042 0.000 1.165 180 A CA 2.244 54.306 52.037 0.041 0.000 0.645 180 A CB -0.890 18.129 19.000 0.032 0.000 0.807 180 A HN 0.477 nan 8.150 nan 0.000 0.453 181 T N -0.679 113.908 114.554 0.055 0.000 2.962 181 T HA 0.009 4.240 4.350 -0.199 0.000 0.270 181 T C 1.478 176.206 174.700 0.047 0.000 1.088 181 T CA 1.273 63.408 62.100 0.058 0.000 1.127 181 T CB -0.181 68.740 68.868 0.088 0.000 0.883 181 T HN 0.455 nan 8.240 nan 0.000 0.493 182 M N 0.355 119.981 119.600 0.044 0.000 2.431 182 M HA 0.282 4.643 4.480 -0.199 0.000 0.237 182 M C 1.754 178.062 176.300 0.013 0.000 1.130 182 M CA 0.153 55.468 55.300 0.025 0.000 1.002 182 M CB 0.445 33.056 32.600 0.018 0.000 1.524 182 M HN 0.509 nan 8.290 nan 0.000 0.482 183 G N 1.379 110.190 108.800 0.018 0.000 2.241 183 G HA2 -0.245 3.596 3.960 -0.199 0.000 0.244 183 G HA3 -0.245 3.596 3.960 -0.199 0.000 0.244 183 G C 0.214 175.120 174.900 0.011 0.000 0.998 183 G CA -0.321 44.785 45.100 0.009 0.000 0.621 183 G HN 0.468 nan 8.290 nan 0.000 0.519 184 I N 2.109 122.695 120.570 0.026 0.000 2.363 184 I HA 0.286 4.337 4.170 -0.199 0.000 0.292 184 I C 0.661 176.800 176.117 0.037 0.000 1.075 184 I CA -0.122 61.203 61.300 0.042 0.000 1.333 184 I CB 0.661 38.727 38.000 0.110 0.000 1.415 184 I HN 0.040 nan 8.210 nan 0.000 0.502 185 K N 4.989 125.401 120.400 0.020 0.000 2.087 185 K HA 0.518 4.719 4.320 -0.199 0.000 0.255 185 K C -0.557 176.045 176.600 0.003 0.000 0.988 185 K CA -0.778 55.518 56.287 0.015 0.000 0.915 185 K CB 2.377 34.886 32.500 0.015 0.000 1.043 185 K HN 0.343 nan 8.250 nan 0.000 0.457 186 V N 2.334 122.246 119.914 -0.003 0.000 2.509 186 V HA 0.032 4.033 4.120 -0.199 0.000 0.284 186 V C 0.596 176.684 176.094 -0.010 0.000 1.047 186 V CA -0.115 62.172 62.300 -0.021 0.000 0.952 186 V CB 1.143 32.955 31.823 -0.017 0.000 0.988 186 V HN 0.813 nan 8.190 nan 0.000 0.469 187 N N 4.882 123.570 118.700 -0.019 0.000 2.131 187 N HA 0.017 4.638 4.740 -0.199 0.000 0.190 187 N C 0.094 175.608 175.510 0.007 0.000 1.055 187 N CA 1.945 54.995 53.050 0.001 0.000 0.853 187 N CB 0.247 38.736 38.487 0.004 0.000 1.035 187 N HN 0.594 nan 8.380 nan 0.000 0.440 188 V N 0.736 120.654 119.914 0.007 0.000 2.569 188 V HA 0.392 4.393 4.120 -0.199 0.000 0.301 188 V C -1.023 175.087 176.094 0.027 0.000 1.044 188 V CA -1.126 61.187 62.300 0.022 0.000 0.874 188 V CB 0.680 32.525 31.823 0.036 0.000 1.002 188 V HN 0.488 nan 8.190 nan 0.000 0.424 189 C N 7.363 126.679 119.300 0.026 0.000 2.499 189 C HA 0.902 5.243 4.460 -0.199 0.000 0.386 189 C C 0.530 175.549 174.990 0.049 0.000 1.293 189 C CA 0.574 59.609 59.018 0.028 0.000 1.884 189 C CB -0.771 26.979 27.740 0.017 0.000 2.509 189 C HN 1.682 nan 8.230 nan 0.000 0.566 190 A N 6.655 129.517 122.820 0.070 0.000 2.572 190 A HA 0.799 5.000 4.320 -0.199 0.000 0.295 190 A C -2.362 175.156 177.584 -0.111 0.000 1.072 190 A CA -0.992 51.098 52.037 0.088 0.000 0.691 190 A CB 1.279 20.438 19.000 0.266 0.000 1.291 190 A HN 0.491 nan 8.150 nan 0.000 0.404 191 P HA 0.009 nan 4.420 nan 0.000 0.223 191 P C 0.424 177.690 177.300 -0.056 0.000 1.151 191 P CA 0.367 63.337 63.100 -0.218 0.000 0.787 191 P CB 0.053 31.507 31.700 -0.410 0.000 0.788 192 L N 0.594 121.790 121.223 -0.045 0.000 2.418 192 L HA 0.392 4.612 4.340 -0.199 0.000 0.274 192 L C 1.087 177.972 176.870 0.025 0.000 1.135 192 L CA 0.648 55.495 54.840 0.012 0.000 0.870 192 L CB -1.118 40.971 42.059 0.050 0.000 1.154 192 L HN 0.313 nan 8.230 nan 0.000 0.462 193 G N 3.665 112.480 108.800 0.025 0.000 2.272 193 G HA2 0.027 3.868 3.960 -0.199 0.000 0.280 193 G HA3 0.027 3.868 3.960 -0.199 0.000 0.280 193 G C 0.030 174.947 174.900 0.028 0.000 1.067 193 G CA 0.249 45.364 45.100 0.025 0.000 0.902 193 G HN 1.232 nan 8.290 nan 0.000 0.500 194 A N -0.712 122.127 122.820 0.031 0.000 2.475 194 A HA 0.980 5.181 4.320 -0.199 0.000 0.301 194 A C 0.195 177.802 177.584 0.040 0.000 1.059 194 A CA 0.461 52.524 52.037 0.043 0.000 0.710 194 A CB 1.551 20.593 19.000 0.070 0.000 1.288 194 A HN 1.869 nan 8.150 nan 0.000 0.408 195 S N 1.442 117.164 115.700 0.037 0.000 2.718 195 S HA 0.682 5.032 4.470 -0.199 0.000 0.300 195 S C -2.228 172.397 174.600 0.041 0.000 1.117 195 S CA -1.376 56.843 58.200 0.031 0.000 1.002 195 S CB 1.291 64.504 63.200 0.021 0.000 1.092 195 S HN 0.312 nan 8.310 nan 0.000 0.542 196 P HA -0.146 nan 4.420 nan 0.000 0.215 196 P C 1.004 178.322 177.300 0.031 0.000 1.157 196 P CA 1.336 64.457 63.100 0.036 0.000 0.874 196 P CB -0.088 31.629 31.700 0.029 0.000 0.790 197 D N -0.525 119.891 120.400 0.027 0.000 2.157 197 D HA -0.201 4.320 4.640 -0.199 0.000 0.191 197 D C 1.392 177.707 176.300 0.025 0.000 1.004 197 D CA 1.398 55.412 54.000 0.023 0.000 0.854 197 D CB -0.544 40.268 40.800 0.020 0.000 0.936 197 D HN 0.178 nan 8.370 nan 0.000 0.446 198 D N -0.104 120.314 120.400 0.031 0.000 2.178 198 D HA -0.107 4.414 4.640 -0.199 0.000 0.202 198 D C 2.060 178.383 176.300 0.039 0.000 0.974 198 D CA 0.174 54.195 54.000 0.034 0.000 0.841 198 D CB -0.230 40.594 40.800 0.041 0.000 0.953 198 D HN 0.156 nan 8.370 nan 0.000 0.478 199 L N 0.666 121.916 121.223 0.044 0.000 2.362 199 L HA -0.034 4.187 4.340 -0.199 0.000 0.219 199 L C 2.113 178.996 176.870 0.022 0.000 1.134 199 L CA 1.152 56.018 54.840 0.042 0.000 0.807 199 L CB -0.296 41.791 42.059 0.046 0.000 0.927 199 L HN -0.062 nan 8.230 nan 0.000 0.447 200 R N -0.668 119.845 120.500 0.020 0.000 2.093 200 R HA -0.050 4.171 4.340 -0.199 0.000 0.224 200 R C 1.483 177.790 176.300 0.012 0.000 1.101 200 R CA 0.707 56.816 56.100 0.014 0.000 0.979 200 R CB -0.213 30.096 30.300 0.014 0.000 0.877 200 R HN 0.178 nan 8.270 nan 0.000 0.441 201 K N 1.001 121.410 120.400 0.015 0.000 2.591 201 K HA 0.056 4.257 4.320 -0.199 0.000 0.197 201 K C 1.261 177.869 176.600 0.013 0.000 1.026 201 K CA 0.080 56.375 56.287 0.013 0.000 1.127 201 K CB 0.077 32.587 32.500 0.016 0.000 0.871 201 K HN 0.148 nan 8.250 nan 0.000 0.507 202 L N -0.374 120.855 121.223 0.011 0.000 2.027 202 L HA -0.101 4.120 4.340 -0.199 0.000 0.206 202 L C 2.434 179.304 176.870 0.000 0.000 1.074 202 L CA 1.311 56.157 54.840 0.009 0.000 0.745 202 L CB -0.630 41.433 42.059 0.007 0.000 0.898 202 L HN 0.392 nan 8.230 nan 0.000 0.433 203 G N 0.048 108.843 108.800 -0.008 0.000 2.517 203 G HA2 -0.317 3.524 3.960 -0.199 0.000 0.222 203 G HA3 -0.317 3.524 3.960 -0.199 0.000 0.222 203 G C 1.305 176.192 174.900 -0.021 0.000 1.109 203 G CA 0.994 46.084 45.100 -0.017 0.000 0.746 203 G HN 0.656 nan 8.290 nan 0.000 0.576 204 Q N -0.276 119.517 119.800 -0.013 0.000 2.444 204 Q HA 0.524 4.745 4.340 -0.199 0.000 0.206 204 Q C 0.819 176.815 176.000 -0.006 0.000 0.948 204 Q CA 0.355 56.147 55.803 -0.019 0.000 0.946 204 Q CB 0.152 28.888 28.738 -0.004 0.000 1.027 204 Q HN 0.328 nan 8.270 nan 0.000 0.513 205 A N 0.583 123.413 122.820 0.017 0.000 2.304 205 A HA 0.415 4.616 4.320 -0.199 0.000 0.323 205 A C -0.561 177.094 177.584 0.119 0.000 1.195 205 A CA -0.702 51.388 52.037 0.088 0.000 0.826 205 A CB 0.558 19.577 19.000 0.032 0.000 1.184 205 A HN 0.290 nan 8.150 nan 0.000 0.496 206 H N 1.564 120.687 119.070 0.090 0.000 2.289 206 H HA -0.025 4.412 4.556 -0.199 0.000 0.296 206 H C 0.378 175.859 175.328 0.255 0.000 1.091 206 H CA 2.773 58.926 56.048 0.174 0.000 1.274 206 H CB -0.354 29.559 29.762 0.252 0.000 1.364 206 H HN 0.718 nan 8.280 nan 0.000 0.490 207 F N -2.037 118.005 119.950 0.153 0.000 2.629 207 F HA 0.566 4.973 4.527 -0.199 0.000 0.316 207 F C -0.938 174.921 175.800 0.099 0.000 1.081 207 F CA -1.523 56.532 58.000 0.091 0.000 0.954 207 F CB 1.530 40.562 39.000 0.053 0.000 1.337 207 F HN -0.293 nan 8.300 nan 0.000 0.474 208 N N 1.231 119.992 118.700 0.102 0.000 2.400 208 N HA 0.418 5.039 4.740 -0.199 0.000 0.288 208 N C -1.254 174.325 175.510 0.115 0.000 1.024 208 N CA -0.533 52.532 53.050 0.025 0.000 0.894 208 N CB 2.431 41.007 38.487 0.148 0.000 1.173 208 N HN 0.526 nan 8.380 nan 0.000 0.487 209 V N 3.062 122.973 119.914 -0.005 0.000 2.339 209 V HA 0.153 4.153 4.120 -0.199 0.000 0.261 209 V C 0.640 176.787 176.094 0.088 0.000 1.058 209 V CA -0.710 61.675 62.300 0.143 0.000 0.897 209 V CB 0.912 32.809 31.823 0.122 0.000 1.052 209 V HN 0.457 nan 8.190 nan 0.000 0.480 210 L N 6.862 128.168 121.223 0.139 0.000 2.433 210 L HA 0.254 4.475 4.340 -0.199 0.000 0.284 210 L C 1.048 177.858 176.870 -0.100 0.000 1.120 210 L CA 0.348 55.205 54.840 0.027 0.000 0.879 210 L CB 0.832 42.910 42.059 0.031 0.000 1.232 210 L HN 0.711 nan 8.230 nan 0.000 0.454 211 M N 5.130 124.582 119.600 -0.248 0.000 2.160 211 M HA -0.069 4.292 4.480 -0.199 0.000 0.264 211 M C -0.289 175.510 176.300 -0.834 0.000 1.073 211 M CA 1.499 56.423 55.300 -0.627 0.000 1.142 211 M CB -0.134 31.958 32.600 -0.846 0.000 1.358 211 M HN 0.450 nan 8.290 nan 0.000 0.422 212 Y N -1.009 119.219 120.300 -0.120 0.000 2.363 212 Y HA 0.286 4.717 4.550 -0.199 0.000 0.325 212 Y C -1.930 173.927 175.900 -0.071 0.000 0.984 212 Y CA -2.194 55.839 58.100 -0.112 0.000 1.248 212 Y CB 0.581 38.983 38.460 -0.098 0.000 1.116 212 Y HN -0.029 nan 8.280 nan 0.000 0.470 213 P HA -0.233 nan 4.420 nan 0.000 0.215 213 P C 1.223 178.542 177.300 0.032 0.000 1.157 213 P CA 1.850 64.951 63.100 0.001 0.000 0.874 213 P CB 0.380 32.071 31.700 -0.016 0.000 0.790 214 E N -0.686 119.542 120.200 0.046 0.000 2.209 214 E HA -0.158 4.073 4.350 -0.199 0.000 0.196 214 E C 1.295 177.940 176.600 0.076 0.000 0.993 214 E CA 2.039 58.466 56.400 0.044 0.000 0.819 214 E CB -1.372 28.336 29.700 0.013 0.000 0.745 214 E HN 0.402 nan 8.360 nan 0.000 0.477 215 T N -3.547 111.069 114.554 0.104 0.000 2.975 215 T HA 0.380 4.611 4.350 -0.199 0.000 0.257 215 T C 1.204 175.974 174.700 0.118 0.000 1.003 215 T CA 0.198 62.356 62.100 0.096 0.000 0.932 215 T CB 0.860 69.784 68.868 0.094 0.000 1.087 215 T HN 0.207 nan 8.240 nan 0.000 0.512 216 G N 1.517 110.402 108.800 0.141 0.000 5.482 216 G HA2 0.317 4.157 3.960 -0.199 0.000 0.208 216 G HA3 0.317 4.157 3.960 -0.199 0.000 0.208 216 G C 0.372 175.337 174.900 0.108 0.000 0.756 216 G CA 0.172 45.426 45.100 0.257 0.000 0.682 216 G HN 0.451 nan 8.290 nan 0.000 0.405 217 E N -0.233 119.972 120.200 0.009 0.000 2.276 217 E HA 0.047 4.278 4.350 -0.199 0.000 0.193 217 E C 1.959 178.481 176.600 -0.130 0.000 0.983 217 E CA 1.150 57.459 56.400 -0.153 0.000 0.861 217 E CB 0.014 29.622 29.700 -0.153 0.000 0.817 217 E HN 0.127 nan 8.360 nan 0.000 0.485 218 S N 1.105 116.795 115.700 -0.017 0.000 2.353 218 S HA -0.178 4.172 4.470 -0.199 0.000 0.222 218 S C 2.157 176.753 174.600 -0.005 0.000 1.035 218 S CA 1.263 59.466 58.200 0.005 0.000 1.025 218 S CB -0.453 62.763 63.200 0.027 0.000 0.902 218 S HN 0.532 nan 8.310 nan 0.000 0.440 219 A N 1.612 124.416 122.820 -0.027 0.000 1.908 219 A HA 0.052 4.253 4.320 -0.199 0.000 0.218 219 A C 2.362 179.923 177.584 -0.037 0.000 1.181 219 A CA 1.821 53.794 52.037 -0.107 0.000 0.627 219 A CB -1.144 17.630 19.000 -0.377 0.000 0.818 219 A HN 0.524 nan 8.150 nan 0.000 0.445 220 A N -0.324 122.456 122.820 -0.068 0.000 1.883 220 A HA -0.192 4.009 4.320 -0.199 0.000 0.217 220 A C 2.245 179.843 177.584 0.023 0.000 1.186 220 A CA 1.796 53.767 52.037 -0.111 0.000 0.624 220 A CB -0.491 18.187 19.000 -0.537 0.000 0.822 220 A HN 0.534 nan 8.150 nan 0.000 0.444 221 R N -1.745 118.734 120.500 -0.035 0.000 2.080 221 R HA -0.189 4.032 4.340 -0.199 0.000 0.236 221 R C 2.318 178.707 176.300 0.149 0.000 1.137 221 R CA 1.870 58.060 56.100 0.150 0.000 0.943 221 R CB -0.568 29.793 30.300 0.101 0.000 0.846 221 R HN 0.793 nan 8.270 nan 0.000 0.431 222 H N 0.401 119.483 119.070 0.020 0.000 2.422 222 H HA -0.063 4.374 4.556 -0.199 0.000 0.298 222 H C 1.632 176.970 175.328 0.017 0.000 1.098 222 H CA 1.539 57.590 56.048 0.005 0.000 1.315 222 H CB -0.111 29.628 29.762 -0.039 0.000 1.382 222 H HN 0.124 nan 8.280 nan 0.000 0.523 223 L N -0.086 121.081 121.223 -0.094 0.000 2.395 223 L HA -0.045 4.176 4.340 -0.199 0.000 0.218 223 L C 2.309 179.161 176.870 -0.030 0.000 1.130 223 L CA 0.954 55.727 54.840 -0.112 0.000 0.826 223 L CB -0.316 41.732 42.059 -0.017 0.000 0.941 223 L HN 0.443 nan 8.230 nan 0.000 0.451 224 E N 0.150 120.384 120.200 0.057 0.000 2.106 224 E HA -0.226 4.005 4.350 -0.199 0.000 0.192 224 E C 2.162 178.761 176.600 -0.001 0.000 0.984 224 E CA 0.969 57.413 56.400 0.074 0.000 0.806 224 E CB 0.301 30.099 29.700 0.163 0.000 0.750 224 E HN 0.239 nan 8.360 nan 0.000 0.458 225 R N 0.094 120.568 120.500 -0.043 0.000 2.048 225 R HA 0.082 4.303 4.340 -0.199 0.000 0.224 225 R C 2.135 178.368 176.300 -0.111 0.000 1.163 225 R CA 1.357 57.418 56.100 -0.064 0.000 0.956 225 R CB -0.796 29.474 30.300 -0.050 0.000 0.849 225 R HN 0.162 nan 8.270 nan 0.000 0.435 226 A N 0.209 122.888 122.820 -0.235 0.000 1.882 226 A HA -0.278 3.923 4.320 -0.199 0.000 0.220 226 A C 1.470 178.986 177.584 -0.113 0.000 1.253 226 A CA 2.146 54.047 52.037 -0.225 0.000 0.664 226 A CB -1.033 17.738 19.000 -0.382 0.000 0.838 226 A HN 0.655 nan 8.150 nan 0.000 0.460 227 C N -1.876 117.367 119.300 -0.094 0.000 2.751 227 C HA 0.574 4.915 4.460 -0.199 0.000 0.248 227 C C 0.367 175.337 174.990 -0.034 0.000 1.710 227 C CA -0.435 58.550 59.018 -0.054 0.000 1.676 227 C CB -1.114 26.598 27.740 -0.046 0.000 3.106 227 C HN 0.703 nan 8.230 nan 0.000 0.502 228 K N -0.032 120.348 120.400 -0.034 0.000 3.602 228 K HA -0.298 3.903 4.320 -0.199 0.000 0.274 228 K C -0.782 175.820 176.600 0.003 0.000 0.864 228 K CA 1.266 57.543 56.287 -0.018 0.000 0.682 228 K CB -1.590 30.898 32.500 -0.021 0.000 1.576 228 K HN 0.818 nan 8.250 nan 0.000 0.447 229 Q N 1.162 120.976 119.800 0.023 0.000 2.314 229 Q HA 0.305 4.526 4.340 -0.199 0.000 0.259 229 Q C -2.305 173.744 176.000 0.083 0.000 0.951 229 Q CA -2.216 53.628 55.803 0.069 0.000 0.909 229 Q CB 1.751 30.537 28.738 0.080 0.000 1.236 229 Q HN 0.238 nan 8.270 nan 0.000 0.444 230 P HA 0.100 nan 4.420 nan 0.000 0.287 230 P C -1.141 176.202 177.300 0.072 0.000 1.281 230 P CA -0.378 62.696 63.100 -0.043 0.000 0.781 230 P CB 0.239 31.898 31.700 -0.069 0.000 0.903 231 F N 0.426 120.443 119.950 0.111 0.000 2.385 231 F HA 0.520 4.928 4.527 -0.199 0.000 0.336 231 F C 0.636 176.519 175.800 0.137 0.000 1.100 231 F CA -1.191 56.890 58.000 0.134 0.000 1.116 231 F CB -0.285 38.773 39.000 0.096 0.000 1.166 231 F HN 0.207 nan 8.300 nan 0.000 0.511 232 T N 0.161 114.950 114.554 0.391 0.000 2.867 232 T HA 0.151 4.382 4.350 -0.199 0.000 0.297 232 T C 0.491 175.410 174.700 0.365 0.000 0.989 232 T CA -0.557 61.730 62.100 0.311 0.000 1.159 232 T CB 0.812 69.931 68.868 0.418 0.000 0.928 232 T HN 0.814 nan 8.240 nan 0.000 0.538 233 K N 2.097 122.646 120.400 0.249 0.000 2.323 233 K HA 0.350 4.551 4.320 -0.199 0.000 0.197 233 K C 0.517 177.227 176.600 0.183 0.000 1.043 233 K CA 0.280 56.715 56.287 0.246 0.000 0.997 233 K CB 0.290 32.896 32.500 0.176 0.000 0.807 233 K HN 0.697 nan 8.250 nan 0.000 0.497 234 I N 2.094 122.784 120.570 0.200 0.000 2.301 234 I HA 0.074 4.125 4.170 -0.199 0.000 0.292 234 I C -0.558 175.672 176.117 0.188 0.000 1.046 234 I CA -0.692 60.719 61.300 0.185 0.000 1.282 234 I CB 1.138 39.253 38.000 0.192 0.000 1.409 234 I HN -0.247 nan 8.210 nan 0.000 0.484 235 V N 9.625 129.560 119.914 0.035 0.000 2.455 235 V HA 0.145 4.146 4.120 -0.199 0.000 0.273 235 V C -1.685 174.299 176.094 -0.184 0.000 1.045 235 V CA -1.278 60.945 62.300 -0.128 0.000 0.976 235 V CB 0.809 32.552 31.823 -0.133 0.000 0.993 235 V HN 0.602 nan 8.190 nan 0.000 0.475 236 P HA 0.282 nan 4.420 nan 0.000 0.249 236 P C -0.551 176.618 177.300 -0.219 0.000 1.737 236 P CA 0.277 63.163 63.100 -0.355 0.000 1.128 236 P CB -0.116 31.155 31.700 -0.715 0.000 1.942 237 I N 1.859 122.373 120.570 -0.093 0.000 2.411 237 I HA 0.595 4.646 4.170 -0.199 0.000 0.284 237 I C 0.615 176.737 176.117 0.009 0.000 1.012 237 I CA -0.124 61.161 61.300 -0.025 0.000 1.119 237 I CB 1.587 39.626 38.000 0.065 0.000 1.261 237 I HN 0.381 nan 8.210 nan 0.000 0.448 238 G N 3.601 112.391 108.800 -0.017 0.000 2.619 238 G HA2 -0.095 3.746 3.960 -0.199 0.000 0.686 238 G HA3 -0.095 3.746 3.960 -0.199 0.000 0.686 238 G C 0.083 174.997 174.900 0.024 0.000 1.256 238 G CA -0.530 44.575 45.100 0.008 0.000 0.826 238 G HN 0.339 nan 8.290 nan 0.000 0.619 239 V N 1.380 121.337 119.914 0.072 0.000 2.273 239 V HA 0.140 4.141 4.120 -0.199 0.000 0.242 239 V C 3.279 179.447 176.094 0.123 0.000 1.035 239 V CA 2.965 65.350 62.300 0.143 0.000 1.013 239 V CB -1.431 30.496 31.823 0.173 0.000 0.652 239 V HN 1.756 nan 8.190 nan 0.000 0.452 240 G N 0.279 109.140 108.800 0.101 0.000 2.529 240 G HA2 -0.320 3.521 3.960 -0.199 0.000 0.219 240 G HA3 -0.320 3.521 3.960 -0.199 0.000 0.219 240 G C 1.786 176.737 174.900 0.085 0.000 1.177 240 G CA 1.743 46.897 45.100 0.090 0.000 0.773 240 G HN 0.666 nan 8.290 nan 0.000 0.573 241 A N -0.140 122.725 122.820 0.074 0.000 1.917 241 A HA -0.091 4.110 4.320 -0.199 0.000 0.219 241 A C 2.548 180.176 177.584 0.074 0.000 1.182 241 A CA 2.727 54.804 52.037 0.067 0.000 0.633 241 A CB -1.048 17.978 19.000 0.044 0.000 0.819 241 A HN 0.351 nan 8.150 nan 0.000 0.448 242 T N -0.618 113.954 114.554 0.029 0.000 2.777 242 T HA -0.097 4.133 4.350 -0.199 0.000 0.266 242 T C 2.061 176.824 174.700 0.105 0.000 1.040 242 T CA 1.295 63.394 62.100 -0.002 0.000 1.141 242 T CB -0.223 68.511 68.868 -0.224 0.000 0.868 242 T HN 0.495 nan 8.240 nan 0.000 0.444 243 R N 1.173 121.742 120.500 0.115 0.000 2.083 243 R HA -0.104 4.117 4.340 -0.199 0.000 0.237 243 R C 2.135 178.493 176.300 0.098 0.000 1.137 243 R CA 1.629 57.807 56.100 0.130 0.000 0.951 243 R CB -0.426 29.954 30.300 0.133 0.000 0.851 243 R HN 0.405 nan 8.270 nan 0.000 0.434 244 D N 0.171 120.630 120.400 0.098 0.000 2.178 244 D HA -0.165 4.356 4.640 -0.199 0.000 0.201 244 D C 1.594 177.945 176.300 0.084 0.000 0.980 244 D CA 0.897 54.942 54.000 0.075 0.000 0.842 244 D CB -0.256 40.591 40.800 0.078 0.000 0.948 244 D HN 0.143 nan 8.370 nan 0.000 0.472 245 F N 1.422 121.364 119.950 -0.013 0.000 2.146 245 F HA -0.067 4.343 4.527 -0.196 0.000 0.298 245 F C 2.080 177.869 175.800 -0.019 0.000 1.096 245 F CA 0.954 58.944 58.000 -0.017 0.000 1.275 245 F CB -0.309 38.672 39.000 -0.033 0.000 1.008 245 F HN -0.156 nan 8.300 nan 0.000 0.480 246 L N 0.071 121.256 121.223 -0.062 0.000 2.046 246 L HA -0.178 4.043 4.340 -0.199 0.000 0.208 246 L C 2.829 179.590 176.870 -0.182 0.000 1.077 246 L CA 1.145 55.888 54.840 -0.162 0.000 0.747 246 L CB -1.170 40.904 42.059 0.023 0.000 0.896 246 L HN 0.296 nan 8.230 nan 0.000 0.432 247 A N -0.460 122.298 122.820 -0.103 0.000 1.877 247 A HA -0.256 3.945 4.320 -0.199 0.000 0.216 247 A C 2.261 179.754 177.584 -0.153 0.000 1.186 247 A CA 1.722 53.701 52.037 -0.097 0.000 0.620 247 A CB -0.537 18.436 19.000 -0.044 0.000 0.822 247 A HN 0.424 nan 8.150 nan 0.000 0.443 248 E N -0.167 119.927 120.200 -0.177 0.000 2.085 248 E HA -0.159 4.072 4.350 -0.199 0.000 0.194 248 E C 1.965 178.378 176.600 -0.313 0.000 0.994 248 E CA 1.623 57.900 56.400 -0.205 0.000 0.801 248 E CB -0.124 29.476 29.700 -0.166 0.000 0.743 248 E HN 0.373 nan 8.360 nan 0.000 0.453 249 V N 0.373 120.021 119.914 -0.443 0.000 2.358 249 V HA -0.219 3.782 4.120 -0.199 0.000 0.246 249 V C 2.479 178.331 176.094 -0.403 0.000 1.047 249 V CA 1.808 63.795 62.300 -0.523 0.000 1.035 249 V CB -0.480 31.012 31.823 -0.552 0.000 0.658 249 V HN 0.262 nan 8.190 nan 0.000 0.452 250 S N -0.775 114.763 115.700 -0.271 0.000 2.399 250 S HA -0.235 4.116 4.470 -0.199 0.000 0.231 250 S C 2.169 176.657 174.600 -0.187 0.000 1.022 250 S CA 1.478 59.561 58.200 -0.194 0.000 0.983 250 S CB -0.244 62.880 63.200 -0.128 0.000 0.803 250 S HN 0.417 nan 8.310 nan 0.000 0.480 251 K N 0.671 120.956 120.400 -0.192 0.000 2.155 251 K HA 0.092 4.293 4.320 -0.199 0.000 0.203 251 K C 1.858 178.341 176.600 -0.194 0.000 1.052 251 K CA 1.057 57.247 56.287 -0.162 0.000 0.948 251 K CB -0.340 32.075 32.500 -0.141 0.000 0.728 251 K HN 0.511 nan 8.250 nan 0.000 0.448 252 I N 0.205 120.602 120.570 -0.288 0.000 2.584 252 I HA -0.158 3.892 4.170 -0.199 0.000 0.255 252 I C 2.054 177.976 176.117 -0.326 0.000 1.145 252 I CA 1.341 62.439 61.300 -0.336 0.000 1.462 252 I CB -0.063 37.627 38.000 -0.517 0.000 1.102 252 I HN 0.129 nan 8.210 nan 0.000 0.433 253 T N -3.245 111.097 114.554 -0.353 0.000 3.001 253 T HA 0.368 4.599 4.350 -0.199 0.000 0.251 253 T C 1.636 176.245 174.700 -0.152 0.000 1.040 253 T CA 0.517 62.462 62.100 -0.258 0.000 0.985 253 T CB 0.837 69.523 68.868 -0.303 0.000 1.011 253 T HN 0.436 nan 8.240 nan 0.000 0.509 254 G N 1.603 110.318 108.800 -0.143 0.000 2.284 254 G HA2 -0.223 3.618 3.960 -0.199 0.000 0.247 254 G HA3 -0.223 3.618 3.960 -0.199 0.000 0.247 254 G C 0.006 174.854 174.900 -0.087 0.000 1.012 254 G CA 0.116 45.158 45.100 -0.096 0.000 0.618 254 G HN 0.640 nan 8.290 nan 0.000 0.521 255 L N 3.296 124.458 121.223 -0.101 0.000 2.456 255 L HA 0.340 4.561 4.340 -0.199 0.000 0.272 255 L C -1.288 175.540 176.870 -0.069 0.000 1.189 255 L CA -1.603 53.191 54.840 -0.077 0.000 0.846 255 L CB 0.321 42.332 42.059 -0.080 0.000 1.111 255 L HN 0.059 nan 8.230 nan 0.000 0.475 256 P HA -0.033 nan 4.420 nan 0.000 0.271 256 P C -0.419 176.863 177.300 -0.029 0.000 1.216 256 P CA -0.121 62.958 63.100 -0.036 0.000 0.771 256 P CB 1.232 32.918 31.700 -0.023 0.000 0.864 257 V N 5.741 125.639 119.914 -0.026 0.000 2.403 257 V HA 0.082 4.083 4.120 -0.199 0.000 0.265 257 V C -0.116 175.988 176.094 0.016 0.000 1.034 257 V CA 0.033 62.327 62.300 -0.009 0.000 1.036 257 V CB -0.312 31.506 31.823 -0.009 0.000 1.032 257 V HN 0.288 nan 8.190 nan 0.000 0.478 258 V N 4.293 124.224 119.914 0.028 0.000 2.459 258 V HA 0.837 4.838 4.120 -0.199 0.000 0.295 258 V C 0.103 176.247 176.094 0.083 0.000 1.029 258 V CA -0.049 62.276 62.300 0.042 0.000 0.874 258 V CB 1.404 33.244 31.823 0.029 0.000 0.985 258 V HN 0.942 nan 8.190 nan 0.000 0.438 259 T N -0.705 113.904 114.554 0.091 0.000 2.861 259 T HA 0.515 4.746 4.350 -0.199 0.000 0.287 259 T C -0.928 173.818 174.700 0.078 0.000 1.003 259 T CA -0.458 61.736 62.100 0.156 0.000 0.977 259 T CB 1.773 70.764 68.868 0.206 0.000 0.996 259 T HN 0.724 nan 8.240 nan 0.000 0.448 260 D N 2.006 122.469 120.400 0.105 0.000 2.479 260 D HA 0.217 4.738 4.640 -0.199 0.000 0.218 260 D C 0.585 176.831 176.300 -0.090 0.000 1.131 260 D CA -0.446 53.567 54.000 0.021 0.000 0.916 260 D CB 0.639 41.468 40.800 0.048 0.000 1.022 260 D HN 0.659 nan 8.370 nan 0.000 0.515 261 E N 0.958 121.041 120.200 -0.195 0.000 2.403 261 E HA -0.020 4.211 4.350 -0.199 0.000 0.188 261 E C 1.275 177.739 176.600 -0.226 0.000 1.056 261 E CA -0.011 56.166 56.400 -0.372 0.000 0.892 261 E CB 0.340 29.823 29.700 -0.361 0.000 1.049 261 E HN 0.425 nan 8.360 nan 0.000 0.465 262 S N -0.230 115.391 115.700 -0.131 0.000 2.522 262 S HA -0.081 4.270 4.470 -0.199 0.000 0.227 262 S C 1.864 176.422 174.600 -0.070 0.000 0.986 262 S CA 1.063 59.214 58.200 -0.083 0.000 0.929 262 S CB -0.138 63.031 63.200 -0.051 0.000 0.769 262 S HN 0.233 nan 8.310 nan 0.000 0.529 263 T N -1.525 112.981 114.554 -0.080 0.000 3.040 263 T HA 0.373 4.604 4.350 -0.199 0.000 0.266 263 T C 0.409 175.059 174.700 -0.085 0.000 1.005 263 T CA -0.496 61.569 62.100 -0.057 0.000 0.906 263 T CB -0.327 68.528 68.868 -0.021 0.000 1.082 263 T HN 0.333 nan 8.240 nan 0.000 0.531 264 L N 2.854 123.991 121.223 -0.142 0.000 2.623 264 L HA 0.305 4.526 4.340 -0.199 0.000 0.281 264 L C 0.985 177.788 176.870 -0.112 0.000 1.150 264 L CA -0.001 54.739 54.840 -0.166 0.000 0.965 264 L CB 0.168 42.005 42.059 -0.370 0.000 1.303 264 L HN 0.261 nan 8.230 nan 0.000 0.467 265 R N 1.379 121.786 120.500 -0.155 0.000 2.308 265 R HA -0.028 4.193 4.340 -0.199 0.000 0.202 265 R C 1.764 177.985 176.300 -0.132 0.000 0.898 265 R CA -0.100 55.900 56.100 -0.166 0.000 1.046 265 R CB 0.214 30.175 30.300 -0.566 0.000 1.026 265 R HN 0.677 nan 8.270 nan 0.000 0.512 266 Q N 1.819 121.495 119.800 -0.207 0.000 2.077 266 Q HA -0.129 4.092 4.340 -0.199 0.000 0.206 266 Q C -1.022 174.888 176.000 -0.150 0.000 0.989 266 Q CA 1.813 57.462 55.803 -0.257 0.000 0.853 266 Q CB -0.710 27.933 28.738 -0.158 0.000 0.907 266 Q HN 0.170 nan 8.270 nan 0.000 0.418 267 P HA -0.175 nan 4.420 nan 0.000 0.216 267 P C 1.175 178.535 177.300 0.101 0.000 1.153 267 P CA 1.309 64.430 63.100 0.035 0.000 0.848 267 P CB -0.780 30.961 31.700 0.068 0.000 0.787 268 W N -0.789 120.529 121.300 0.029 0.000 2.381 268 W HA -0.135 4.407 4.660 -0.197 0.000 0.301 268 W C 1.803 178.337 176.519 0.025 0.000 1.205 268 W CA 0.685 58.059 57.345 0.049 0.000 1.285 268 W CB -0.957 28.565 29.460 0.103 0.000 1.133 268 W HN -0.011 nan 8.180 nan 0.000 0.521 269 W N 1.408 122.425 121.300 -0.471 0.000 2.301 269 W HA -0.311 4.226 4.660 -0.205 0.000 0.325 269 W C 2.751 178.855 176.519 -0.691 0.000 1.250 269 W CA 2.467 59.397 57.345 -0.692 0.000 1.261 269 W CB -1.076 27.849 29.460 -0.890 0.000 1.157 269 W HN -0.008 nan 8.180 nan 0.000 0.473 270 S N -0.158 115.270 115.700 -0.454 0.000 2.481 270 S HA 0.038 4.389 4.470 -0.199 0.000 0.231 270 S C 1.694 176.187 174.600 -0.178 0.000 0.996 270 S CA 0.901 58.984 58.200 -0.196 0.000 0.942 270 S CB -0.523 62.641 63.200 -0.059 0.000 0.768 270 S HN 0.220 nan 8.310 nan 0.000 0.520 271 A N 1.931 124.597 122.820 -0.256 0.000 2.067 271 A HA 0.246 4.447 4.320 -0.199 0.000 0.217 271 A C 1.542 178.868 177.584 -0.430 0.000 1.156 271 A CA 0.631 52.531 52.037 -0.227 0.000 0.683 271 A CB -0.602 18.364 19.000 -0.057 0.000 0.808 271 A HN 0.593 nan 8.150 nan 0.000 0.455 272 S N -0.781 114.468 115.700 -0.752 0.000 2.608 272 S HA 0.227 4.578 4.470 -0.199 0.000 0.261 272 S C 1.163 175.542 174.600 -0.368 0.000 1.314 272 S CA 0.093 57.788 58.200 -0.842 0.000 0.992 272 S CB 0.947 63.461 63.200 -1.143 0.000 0.935 272 S HN 0.388 nan 8.310 nan 0.000 0.564 273 V N 1.452 121.209 119.914 -0.262 0.000 2.719 273 V HA -0.040 3.961 4.120 -0.199 0.000 0.252 273 V C 1.806 177.879 176.094 -0.036 0.000 1.065 273 V CA 1.620 63.856 62.300 -0.106 0.000 1.086 273 V CB -1.264 30.522 31.823 -0.062 0.000 0.700 273 V HN 0.968 nan 8.190 nan 0.000 0.467 274 D N -0.612 119.760 120.400 -0.047 0.000 2.363 274 D HA -0.050 4.471 4.640 -0.199 0.000 0.226 274 D C 1.795 178.223 176.300 0.213 0.000 1.020 274 D CA 0.664 54.707 54.000 0.071 0.000 0.892 274 D CB -0.158 40.666 40.800 0.040 0.000 0.900 274 D HN 0.348 nan 8.370 nan 0.000 0.531 275 S N -0.678 115.078 115.700 0.092 0.000 2.593 275 S HA 0.002 4.353 4.470 -0.199 0.000 0.217 275 S C 1.656 176.291 174.600 0.058 0.000 0.966 275 S CA 0.196 58.453 58.200 0.094 0.000 0.914 275 S CB -0.041 63.190 63.200 0.051 0.000 0.776 275 S HN 0.336 nan 8.310 nan 0.000 0.523 276 T N 1.483 116.105 114.554 0.113 0.000 2.746 276 T HA -0.165 4.066 4.350 -0.199 0.000 0.267 276 T C 1.560 176.347 174.700 0.145 0.000 1.039 276 T CA 1.498 63.658 62.100 0.101 0.000 1.142 276 T CB -0.476 68.448 68.868 0.094 0.000 0.866 276 T HN 0.832 nan 8.240 nan 0.000 0.444 277 Y N 0.752 121.072 120.300 0.033 0.000 2.578 277 Y HA 0.324 4.751 4.550 -0.204 0.000 0.297 277 Y C 1.702 177.652 175.900 0.083 0.000 1.176 277 Y CA -0.064 58.066 58.100 0.049 0.000 1.315 277 Y CB -0.783 37.703 38.460 0.044 0.000 1.031 277 Y HN 0.091 nan 8.280 nan 0.000 0.524 278 L N 0.506 121.470 121.223 -0.431 0.000 2.201 278 L HA -0.071 4.150 4.340 -0.199 0.000 0.212 278 L C 0.755 177.599 176.870 -0.043 0.000 1.105 278 L CA 0.582 55.255 54.840 -0.278 0.000 0.775 278 L CB -0.837 41.060 42.059 -0.270 0.000 0.913 278 L HN 0.178 nan 8.230 nan 0.000 0.440 279 T N 1.428 115.966 114.554 -0.026 0.000 2.704 279 T HA 0.145 4.376 4.350 -0.199 0.000 0.271 279 T C 1.094 175.841 174.700 0.078 0.000 1.000 279 T CA 0.810 62.924 62.100 0.023 0.000 1.216 279 T CB 0.077 68.964 68.868 0.031 0.000 0.961 279 T HN 0.607 nan 8.240 nan 0.000 0.515 280 G N 3.393 112.264 108.800 0.118 0.000 2.338 280 G HA2 -0.280 3.561 3.960 -0.199 0.000 0.296 280 G HA3 -0.280 3.561 3.960 -0.199 0.000 0.296 280 G C 0.011 174.995 174.900 0.139 0.000 1.040 280 G CA -0.034 45.148 45.100 0.137 0.000 1.004 280 G HN 0.721 nan 8.290 nan 0.000 0.509 281 K N -0.218 120.314 120.400 0.220 0.000 2.249 281 K HA 0.359 4.559 4.320 -0.199 0.000 0.280 281 K C 0.952 177.551 176.600 -0.000 0.000 1.033 281 K CA -0.621 55.721 56.287 0.092 0.000 0.946 281 K CB 0.713 33.252 32.500 0.065 0.000 1.005 281 K HN 0.345 nan 8.250 nan 0.000 0.469 282 R N 1.724 122.192 120.500 -0.054 0.000 2.296 282 R HA 0.146 4.367 4.340 -0.199 0.000 0.323 282 R C -0.467 175.739 176.300 -0.157 0.000 1.067 282 R CA -0.372 55.690 56.100 -0.064 0.000 0.946 282 R CB 0.813 31.095 30.300 -0.029 0.000 0.991 282 R HN 0.209 nan 8.270 nan 0.000 0.448 283 V N 5.430 125.234 119.914 -0.183 0.000 2.513 283 V HA 0.436 4.437 4.120 -0.199 0.000 0.299 283 V C -1.132 174.900 176.094 -0.104 0.000 1.035 283 V CA -0.843 61.307 62.300 -0.250 0.000 0.889 283 V CB 1.391 32.935 31.823 -0.465 0.000 0.988 283 V HN 0.642 nan 8.190 nan 0.000 0.440 284 F N 7.021 126.854 119.950 -0.196 0.000 2.420 284 F HA 0.699 5.105 4.527 -0.202 0.000 0.342 284 F C -0.279 175.439 175.800 -0.136 0.000 1.113 284 F CA -0.575 57.345 58.000 -0.133 0.000 1.059 284 F CB 1.166 40.105 39.000 -0.102 0.000 1.128 284 F HN 0.383 nan 8.300 nan 0.000 0.475 285 I N 7.199 127.491 120.570 -0.463 0.000 2.406 285 I HA 0.391 4.442 4.170 -0.199 0.000 0.290 285 I C -1.216 174.847 176.117 -0.090 0.000 0.999 285 I CA -0.689 60.481 61.300 -0.218 0.000 1.124 285 I CB 1.750 39.584 38.000 -0.276 0.000 1.289 285 I HN 0.557 nan 8.210 nan 0.000 0.441 286 F N 4.065 124.014 119.950 -0.001 0.000 2.626 286 F HA 0.878 5.283 4.527 -0.202 0.000 0.311 286 F C 0.180 176.013 175.800 0.054 0.000 1.088 286 F CA 0.085 58.123 58.000 0.062 0.000 0.949 286 F CB 2.303 41.460 39.000 0.262 0.000 1.322 286 F HN 0.590 nan 8.300 nan 0.000 0.461 287 G N 2.293 110.773 108.800 -0.533 0.000 2.356 287 G HA2 0.188 4.029 3.960 -0.199 0.000 0.266 287 G HA3 0.188 4.029 3.960 -0.199 0.000 0.266 287 G C -1.973 172.736 174.900 -0.317 0.000 1.312 287 G CA -0.433 44.592 45.100 -0.125 0.000 0.922 287 G HN 0.829 nan 8.290 nan 0.000 0.480 288 D N 0.808 121.151 120.400 -0.095 0.000 2.382 288 D HA 0.425 4.946 4.640 -0.199 0.000 0.245 288 D C 1.713 177.823 176.300 -0.317 0.000 1.120 288 D CA 0.915 54.687 54.000 -0.380 0.000 0.890 288 D CB 0.910 41.676 40.800 -0.056 0.000 1.201 288 D HN 1.010 nan 8.370 nan 0.000 0.433 289 G N 2.484 111.052 108.800 -0.386 0.000 2.624 289 G HA2 -0.398 3.443 3.960 -0.199 0.000 0.221 289 G HA3 -0.398 3.443 3.960 -0.199 0.000 0.221 289 G C 1.399 176.197 174.900 -0.171 0.000 1.169 289 G CA 1.608 46.553 45.100 -0.259 0.000 0.771 289 G HN 0.620 nan 8.290 nan 0.000 0.598 290 T N -0.090 114.357 114.554 -0.177 0.000 2.777 290 T HA -0.042 4.189 4.350 -0.199 0.000 0.266 290 T C 2.047 176.666 174.700 -0.135 0.000 1.040 290 T CA 1.510 63.508 62.100 -0.170 0.000 1.141 290 T CB -0.270 68.471 68.868 -0.211 0.000 0.868 290 T HN 0.614 nan 8.240 nan 0.000 0.444 291 H N -0.298 118.784 119.070 0.020 0.000 2.495 291 H HA 0.096 4.536 4.556 -0.193 0.000 0.287 291 H C 2.102 177.442 175.328 0.019 0.000 1.033 291 H CA 0.538 56.620 56.048 0.056 0.000 1.307 291 H CB 0.122 29.922 29.762 0.063 0.000 1.401 291 H HN 0.156 nan 8.280 nan 0.000 0.555 292 V N 0.342 120.273 119.914 0.028 0.000 2.446 292 V HA -0.155 3.845 4.120 -0.199 0.000 0.244 292 V C 2.154 178.224 176.094 -0.039 0.000 1.039 292 V CA 1.308 63.577 62.300 -0.052 0.000 1.045 292 V CB -0.244 31.477 31.823 -0.170 0.000 0.681 292 V HN 0.371 nan 8.190 nan 0.000 0.459 293 I N 0.837 121.393 120.570 -0.023 0.000 2.286 293 I HA -0.225 3.826 4.170 -0.199 0.000 0.248 293 I C 2.612 178.777 176.117 0.079 0.000 1.115 293 I CA 1.495 62.809 61.300 0.022 0.000 1.392 293 I CB -0.522 37.493 38.000 0.025 0.000 1.065 293 I HN 0.279 nan 8.210 nan 0.000 0.418 294 A N 0.726 123.604 122.820 0.095 0.000 1.854 294 A HA -0.064 4.137 4.320 -0.199 0.000 0.214 294 A C 2.590 180.299 177.584 0.208 0.000 1.192 294 A CA 1.508 53.630 52.037 0.141 0.000 0.611 294 A CB -0.959 18.130 19.000 0.149 0.000 0.832 294 A HN 0.376 nan 8.150 nan 0.000 0.442 295 A N -0.010 122.962 122.820 0.252 0.000 1.917 295 A HA 0.025 4.226 4.320 -0.199 0.000 0.219 295 A C 2.472 180.224 177.584 0.281 0.000 1.182 295 A CA 2.516 54.788 52.037 0.391 0.000 0.633 295 A CB -1.006 18.113 19.000 0.197 0.000 0.819 295 A HN 1.110 nan 8.150 nan 0.000 0.448 296 A N -0.769 122.102 122.820 0.084 0.000 1.929 296 A HA -0.071 4.130 4.320 -0.199 0.000 0.216 296 A C 2.221 179.893 177.584 0.147 0.000 1.176 296 A CA 1.549 53.540 52.037 -0.076 0.000 0.628 296 A CB -0.438 18.286 19.000 -0.461 0.000 0.816 296 A HN 0.575 nan 8.150 nan 0.000 0.444 297 R N -0.132 120.529 120.500 0.268 0.000 2.073 297 R HA -0.082 4.139 4.340 -0.199 0.000 0.234 297 R C 1.897 178.345 176.300 0.246 0.000 1.134 297 R CA 1.737 58.018 56.100 0.301 0.000 0.952 297 R CB -0.422 30.013 30.300 0.224 0.000 0.850 297 R HN 0.522 nan 8.270 nan 0.000 0.433 298 I N 0.929 121.649 120.570 0.250 0.000 2.099 298 I HA -0.301 3.750 4.170 -0.199 0.000 0.239 298 I C 2.638 178.939 176.117 0.307 0.000 1.066 298 I CA 1.437 62.882 61.300 0.242 0.000 1.324 298 I CB -0.601 37.533 38.000 0.224 0.000 1.037 298 I HN 0.330 nan 8.210 nan 0.000 0.401 299 A N 0.709 123.810 122.820 0.468 0.000 1.909 299 A HA -0.350 3.851 4.320 -0.199 0.000 0.221 299 A C 2.420 180.180 177.584 0.293 0.000 1.223 299 A CA 2.993 55.321 52.037 0.486 0.000 0.658 299 A CB -1.112 18.115 19.000 0.379 0.000 0.831 299 A HN 0.538 nan 8.150 nan 0.000 0.462 300 A N -2.251 120.727 122.820 0.262 0.000 1.943 300 A HA 0.097 4.298 4.320 -0.199 0.000 0.213 300 A C 2.031 179.710 177.584 0.158 0.000 1.181 300 A CA 1.303 53.480 52.037 0.233 0.000 0.653 300 A CB -0.030 19.177 19.000 0.345 0.000 0.833 300 A HN 0.380 nan 8.150 nan 0.000 0.451 301 K N -0.657 119.838 120.400 0.158 0.000 2.367 301 K HA 0.169 4.370 4.320 -0.199 0.000 0.195 301 K C 0.843 177.490 176.600 0.078 0.000 1.060 301 K CA 0.590 56.941 56.287 0.106 0.000 1.022 301 K CB 0.612 33.175 32.500 0.105 0.000 0.894 301 K HN 0.562 nan 8.250 nan 0.000 0.540 302 E N 0.085 120.335 120.200 0.084 0.000 2.434 302 E HA 0.044 4.274 4.350 -0.199 0.000 0.207 302 E C 1.333 177.952 176.600 0.033 0.000 0.929 302 E CA 0.122 56.558 56.400 0.060 0.000 1.001 302 E CB 0.914 30.656 29.700 0.071 0.000 1.016 302 E HN -0.112 nan 8.360 nan 0.000 0.502 303 V N -0.730 119.178 119.914 -0.009 0.000 3.455 303 V HA 0.231 4.232 4.120 -0.199 0.000 0.250 303 V C 1.198 177.119 176.094 -0.288 0.000 1.230 303 V CA 0.653 62.862 62.300 -0.152 0.000 1.105 303 V CB 0.944 32.578 31.823 -0.316 0.000 0.850 303 V HN 0.368 nan 8.190 nan 0.000 0.461 304 G N 0.922 109.621 108.800 -0.167 0.000 2.171 304 G HA2 -0.241 3.600 3.960 -0.199 0.000 0.238 304 G HA3 -0.241 3.600 3.960 -0.199 0.000 0.238 304 G C -0.213 174.651 174.900 -0.061 0.000 1.039 304 G CA -0.147 44.899 45.100 -0.090 0.000 0.759 304 G HN 0.262 nan 8.290 nan 0.000 0.501 305 F N 0.276 120.271 119.950 0.076 0.000 2.378 305 F HA 0.540 4.944 4.527 -0.205 0.000 0.319 305 F C 0.983 176.811 175.800 0.047 0.000 1.155 305 F CA -1.294 56.731 58.000 0.043 0.000 1.157 305 F CB 0.860 39.880 39.000 0.032 0.000 1.252 305 F HN 0.210 nan 8.300 nan 0.000 0.550 306 E N 1.155 121.506 120.200 0.253 0.000 2.081 306 E HA 0.389 4.620 4.350 -0.199 0.000 0.281 306 E C -1.343 175.308 176.600 0.085 0.000 0.986 306 E CA -0.486 56.001 56.400 0.145 0.000 0.796 306 E CB 0.798 30.557 29.700 0.098 0.000 1.085 306 E HN 0.388 nan 8.360 nan 0.000 0.398 307 V N 5.635 125.589 119.914 0.066 0.000 2.485 307 V HA -0.040 3.961 4.120 -0.199 0.000 0.287 307 V C 0.813 176.872 176.094 -0.058 0.000 1.022 307 V CA 0.179 62.443 62.300 -0.060 0.000 1.067 307 V CB 1.108 32.806 31.823 -0.209 0.000 0.967 307 V HN 0.729 nan 8.190 nan 0.000 0.479 308 V N 4.189 124.053 119.914 -0.083 0.000 3.645 308 V HA 0.573 4.574 4.120 -0.199 0.000 0.275 308 V C 0.798 176.858 176.094 -0.056 0.000 1.356 308 V CA 1.062 63.343 62.300 -0.031 0.000 1.051 308 V CB 0.522 32.354 31.823 0.016 0.000 0.828 308 V HN 0.934 nan 8.190 nan 0.000 0.441 309 G N 0.115 108.760 108.800 -0.259 0.000 2.742 309 G HA2 0.635 4.476 3.960 -0.199 0.000 0.296 309 G HA3 0.635 4.476 3.960 -0.199 0.000 0.296 309 G C -1.500 172.891 174.900 -0.848 0.000 1.436 309 G CA -0.484 44.275 45.100 -0.569 0.000 0.928 309 G HN 0.011 nan 8.290 nan 0.000 0.520 310 M N 0.676 119.897 119.600 -0.632 0.000 2.322 310 M HA 0.615 4.976 4.480 -0.199 0.000 0.285 310 M C -0.307 175.851 176.300 -0.238 0.000 1.119 310 M CA -0.302 54.731 55.300 -0.446 0.000 0.953 310 M CB 2.697 35.107 32.600 -0.317 0.000 1.701 310 M HN 1.133 nan 8.290 nan 0.000 0.479 311 G N 1.499 110.201 108.800 -0.162 0.000 2.523 311 G HA2 0.709 4.549 3.960 -0.199 0.000 0.291 311 G HA3 0.709 4.549 3.960 -0.199 0.000 0.291 311 G C -1.919 172.703 174.900 -0.464 0.000 1.450 311 G CA -0.604 44.480 45.100 -0.027 0.000 0.790 311 G HN 1.117 nan 8.290 nan 0.000 0.496 312 C N -1.195 117.795 119.300 -0.516 0.000 3.241 312 C HA 0.780 5.120 4.460 -0.199 0.000 0.312 312 C C 0.798 175.498 174.990 -0.484 0.000 1.350 312 C CA -0.679 57.762 59.018 -0.961 0.000 1.415 312 C CB 0.489 27.845 27.740 -0.641 0.000 1.770 312 C HN 1.295 nan 8.230 nan 0.000 0.466 313 Y N -0.413 119.612 120.300 -0.459 0.000 2.509 313 Y HA 0.352 4.783 4.550 -0.200 0.000 0.270 313 Y C 0.845 176.723 175.900 -0.037 0.000 1.103 313 Y CA 0.186 58.223 58.100 -0.105 0.000 1.278 313 Y CB -0.533 37.772 38.460 -0.259 0.000 1.087 313 Y HN 0.624 nan 8.280 nan 0.000 0.542 314 N N 2.365 120.778 118.700 -0.479 0.000 2.448 314 N HA 0.070 4.690 4.740 -0.199 0.000 0.250 314 N C 0.811 176.234 175.510 -0.146 0.000 1.136 314 N CA 0.098 52.960 53.050 -0.313 0.000 0.953 314 N CB 0.321 38.475 38.487 -0.556 0.000 1.251 314 N HN 0.335 nan 8.380 nan 0.000 0.502 315 R N 1.822 122.301 120.500 -0.036 0.000 2.152 315 R HA -0.082 4.139 4.340 -0.199 0.000 0.232 315 R C 0.873 177.154 176.300 -0.032 0.000 1.117 315 R CA 1.144 57.232 56.100 -0.021 0.000 0.981 315 R CB 0.261 30.569 30.300 0.013 0.000 0.870 315 R HN 0.507 nan 8.270 nan 0.000 0.451 316 E N -0.603 119.579 120.200 -0.029 0.000 2.219 316 E HA -0.215 4.016 4.350 -0.199 0.000 0.198 316 E C 1.059 177.641 176.600 -0.030 0.000 0.998 316 E CA 1.326 57.717 56.400 -0.015 0.000 0.818 316 E CB 0.023 29.730 29.700 0.012 0.000 0.741 316 E HN 0.162 nan 8.360 nan 0.000 0.477 317 M N -1.291 118.269 119.600 -0.066 0.000 2.404 317 M HA 0.345 4.705 4.480 -0.199 0.000 0.271 317 M C 1.175 177.437 176.300 -0.064 0.000 1.128 317 M CA -0.010 55.248 55.300 -0.069 0.000 0.982 317 M CB 0.613 33.147 32.600 -0.110 0.000 1.445 317 M HN 0.080 nan 8.290 nan 0.000 0.495 318 A N 0.111 122.901 122.820 -0.050 0.000 1.978 318 A HA -0.150 4.051 4.320 -0.199 0.000 0.220 318 A C 2.113 179.684 177.584 -0.021 0.000 1.170 318 A CA 1.584 53.598 52.037 -0.039 0.000 0.636 318 A CB -0.243 18.745 19.000 -0.020 0.000 0.810 318 A HN 0.439 nan 8.150 nan 0.000 0.448 319 R N -0.425 120.068 120.500 -0.011 0.000 2.055 319 R HA 0.039 4.260 4.340 -0.199 0.000 0.226 319 R C -0.621 175.681 176.300 0.003 0.000 1.135 319 R CA 1.229 57.330 56.100 0.001 0.000 0.959 319 R CB -1.677 28.628 30.300 0.009 0.000 0.854 319 R HN 0.337 nan 8.270 nan 0.000 0.431 320 P HA -0.225 nan 4.420 nan 0.000 0.220 320 P C 1.213 178.515 177.300 0.003 0.000 1.155 320 P CA 1.228 64.332 63.100 0.006 0.000 0.880 320 P CB 0.022 31.718 31.700 -0.005 0.000 0.790 321 L N -0.846 120.365 121.223 -0.019 0.000 2.007 321 L HA -0.065 4.156 4.340 -0.199 0.000 0.205 321 L C 2.530 179.400 176.870 -0.000 0.000 1.073 321 L CA 1.759 56.584 54.840 -0.026 0.000 0.744 321 L CB -0.870 41.146 42.059 -0.071 0.000 0.898 321 L HN -0.235 nan 8.230 nan 0.000 0.435 322 R N -1.161 119.339 120.500 -0.000 0.000 2.117 322 R HA -0.183 4.038 4.340 -0.199 0.000 0.243 322 R C 2.034 178.351 176.300 0.028 0.000 1.143 322 R CA 1.954 58.062 56.100 0.013 0.000 0.968 322 R CB -0.900 29.407 30.300 0.011 0.000 0.863 322 R HN 0.461 nan 8.270 nan 0.000 0.444 323 T N 0.819 115.390 114.554 0.028 0.000 2.614 323 T HA -0.160 4.071 4.350 -0.199 0.000 0.263 323 T C 1.967 176.700 174.700 0.055 0.000 1.055 323 T CA 1.540 63.660 62.100 0.033 0.000 1.162 323 T CB -0.412 68.473 68.868 0.028 0.000 0.863 323 T HN 0.406 nan 8.240 nan 0.000 0.414 324 A N 1.727 124.592 122.820 0.075 0.000 1.873 324 A HA -0.013 4.188 4.320 -0.199 0.000 0.218 324 A C 2.682 180.419 177.584 0.256 0.000 1.193 324 A CA 2.381 54.506 52.037 0.148 0.000 0.629 324 A CB -1.404 17.694 19.000 0.164 0.000 0.826 324 A HN 0.544 nan 8.150 nan 0.000 0.447 325 A N -0.177 122.751 122.820 0.180 0.000 1.903 325 A HA -0.013 4.188 4.320 -0.199 0.000 0.219 325 A C 2.571 180.275 177.584 0.199 0.000 1.191 325 A CA 2.918 55.061 52.037 0.176 0.000 0.638 325 A CB -1.306 17.718 19.000 0.040 0.000 0.823 325 A HN 1.337 nan 8.150 nan 0.000 0.451 326 A N -0.486 122.399 122.820 0.109 0.000 1.892 326 A HA -0.263 3.938 4.320 -0.199 0.000 0.218 326 A C 1.866 179.481 177.584 0.052 0.000 1.188 326 A CA 1.866 53.944 52.037 0.069 0.000 0.631 326 A CB -0.738 18.285 19.000 0.038 0.000 0.822 326 A HN 0.661 nan 8.150 nan 0.000 0.447 327 E N -1.807 118.400 120.200 0.012 0.000 2.396 327 E HA -0.198 4.032 4.350 -0.199 0.000 0.200 327 E C 0.489 176.946 176.600 -0.237 0.000 1.023 327 E CA 1.009 57.329 56.400 -0.133 0.000 0.857 327 E CB -0.200 29.364 29.700 -0.227 0.000 0.775 327 E HN 0.884 nan 8.360 nan 0.000 0.525 328 Y N -0.828 119.474 120.300 0.004 0.000 2.555 328 Y HA 0.253 4.685 4.550 -0.197 0.000 0.259 328 Y C 1.337 177.238 175.900 0.003 0.000 1.179 328 Y CA 0.149 58.253 58.100 0.005 0.000 1.230 328 Y CB 1.046 39.505 38.460 -0.002 0.000 1.146 328 Y HN -0.002 nan 8.280 nan 0.000 0.526 329 G N 0.947 109.812 108.800 0.110 0.000 2.221 329 G HA2 -0.267 3.574 3.960 -0.199 0.000 0.265 329 G HA3 -0.267 3.574 3.960 -0.199 0.000 0.265 329 G C -0.727 174.216 174.900 0.073 0.000 1.041 329 G CA 0.002 45.145 45.100 0.072 0.000 0.807 329 G HN 0.167 nan 8.290 nan 0.000 0.502 330 L N -0.789 120.484 121.223 0.085 0.000 2.388 330 L HA 0.671 4.892 4.340 -0.199 0.000 0.264 330 L C 0.040 176.933 176.870 0.038 0.000 0.998 330 L CA -1.235 53.636 54.840 0.051 0.000 0.817 330 L CB 2.117 44.193 42.059 0.029 0.000 1.338 330 L HN 0.286 nan 8.230 nan 0.000 0.414 331 E N 1.798 122.012 120.200 0.024 0.000 2.081 331 E HA 0.626 4.856 4.350 -0.199 0.000 0.281 331 E C -0.398 176.211 176.600 0.014 0.000 0.986 331 E CA -0.607 55.808 56.400 0.024 0.000 0.796 331 E CB 1.108 30.825 29.700 0.028 0.000 1.085 331 E HN 0.717 nan 8.360 nan 0.000 0.398 332 A N 4.714 127.540 122.820 0.009 0.000 2.547 332 A HA 0.072 4.273 4.320 -0.199 0.000 0.233 332 A C -0.277 177.325 177.584 0.030 0.000 1.067 332 A CA -0.092 51.943 52.037 -0.003 0.000 0.763 332 A CB 0.318 19.312 19.000 -0.009 0.000 1.007 332 A HN 0.706 nan 8.150 nan 0.000 0.506 333 L N 4.079 125.338 121.223 0.060 0.000 2.324 333 L HA 0.399 4.620 4.340 -0.199 0.000 0.274 333 L C -1.211 175.764 176.870 0.175 0.000 1.012 333 L CA -0.506 54.414 54.840 0.133 0.000 0.859 333 L CB 0.611 42.797 42.059 0.210 0.000 1.224 333 L HN 0.532 nan 8.230 nan 0.000 0.429 334 I N 4.259 124.901 120.570 0.120 0.000 2.306 334 I HA 0.367 4.418 4.170 -0.199 0.000 0.288 334 I C 0.242 176.451 176.117 0.153 0.000 1.036 334 I CA -0.028 61.340 61.300 0.115 0.000 1.221 334 I CB 0.870 38.898 38.000 0.048 0.000 1.385 334 I HN 0.525 nan 8.210 nan 0.000 0.472 335 T N 3.957 118.658 114.554 0.244 0.000 2.932 335 T HA 0.305 4.535 4.350 -0.199 0.000 0.318 335 T C 0.087 174.978 174.700 0.318 0.000 1.265 335 T CA -0.474 61.762 62.100 0.227 0.000 1.036 335 T CB 1.694 70.661 68.868 0.165 0.000 1.209 335 T HN 0.703 nan 8.240 nan 0.000 0.484 336 D N 1.242 121.815 120.400 0.289 0.000 2.407 336 D HA 0.143 4.664 4.640 -0.199 0.000 0.208 336 D C 0.244 176.831 176.300 0.478 0.000 1.083 336 D CA -0.140 54.110 54.000 0.417 0.000 0.844 336 D CB 0.197 41.213 40.800 0.360 0.000 0.967 336 D HN 0.356 nan 8.370 nan 0.000 0.506 337 D N 0.558 121.131 120.400 0.288 0.000 2.343 337 D HA -0.052 4.469 4.640 -0.199 0.000 0.255 337 D C 0.820 177.246 176.300 0.211 0.000 1.187 337 D CA -0.375 53.747 54.000 0.202 0.000 0.875 337 D CB 0.474 41.304 40.800 0.050 0.000 1.136 337 D HN 0.279 nan 8.370 nan 0.000 0.469 338 Y N 3.219 123.653 120.300 0.223 0.000 2.373 338 Y HA 0.018 4.449 4.550 -0.197 0.000 0.293 338 Y C 1.653 177.522 175.900 -0.051 0.000 1.129 338 Y CA 0.545 58.697 58.100 0.087 0.000 1.226 338 Y CB -0.361 38.059 38.460 -0.068 0.000 1.000 338 Y HN 0.341 nan 8.280 nan 0.000 0.549 339 L N 0.449 121.172 121.223 -0.832 0.000 2.201 339 L HA -0.125 4.096 4.340 -0.199 0.000 0.212 339 L C 2.405 179.105 176.870 -0.284 0.000 1.105 339 L CA 1.048 55.518 54.840 -0.617 0.000 0.775 339 L CB -0.418 41.297 42.059 -0.573 0.000 0.913 339 L HN 0.258 nan 8.230 nan 0.000 0.440 340 E N -0.129 119.955 120.200 -0.192 0.000 2.047 340 E HA -0.152 4.079 4.350 -0.199 0.000 0.191 340 E C 2.418 178.926 176.600 -0.152 0.000 0.987 340 E CA 1.040 57.369 56.400 -0.119 0.000 0.799 340 E CB -0.413 29.258 29.700 -0.047 0.000 0.752 340 E HN 0.261 nan 8.360 nan 0.000 0.449 341 V N 1.797 121.587 119.914 -0.206 0.000 2.324 341 V HA -0.283 3.718 4.120 -0.199 0.000 0.250 341 V C 2.491 178.378 176.094 -0.345 0.000 1.060 341 V CA 2.189 64.286 62.300 -0.338 0.000 1.042 341 V CB -0.475 31.042 31.823 -0.509 0.000 0.650 341 V HN 0.319 nan 8.190 nan 0.000 0.450 342 E N -0.386 119.666 120.200 -0.247 0.000 2.085 342 E HA -0.248 3.983 4.350 -0.199 0.000 0.194 342 E C 2.304 178.775 176.600 -0.216 0.000 0.994 342 E CA 1.141 57.408 56.400 -0.222 0.000 0.801 342 E CB 0.044 29.655 29.700 -0.149 0.000 0.743 342 E HN 0.416 nan 8.360 nan 0.000 0.453 343 K N 0.073 120.365 120.400 -0.181 0.000 2.025 343 K HA -0.069 4.132 4.320 -0.199 0.000 0.207 343 K C 2.083 178.602 176.600 -0.135 0.000 1.049 343 K CA 1.022 57.228 56.287 -0.136 0.000 0.933 343 K CB -0.483 31.957 32.500 -0.100 0.000 0.714 343 K HN 0.158 nan 8.250 nan 0.000 0.438 344 A N 1.606 124.342 122.820 -0.141 0.000 1.908 344 A HA -0.152 4.049 4.320 -0.199 0.000 0.218 344 A C 2.297 179.747 177.584 -0.223 0.000 1.181 344 A CA 1.423 53.413 52.037 -0.078 0.000 0.627 344 A CB -0.665 18.384 19.000 0.082 0.000 0.818 344 A HN 0.219 nan 8.150 nan 0.000 0.445 345 I N -0.969 119.258 120.570 -0.572 0.000 2.286 345 I HA -0.254 3.797 4.170 -0.199 0.000 0.248 345 I C 2.551 178.499 176.117 -0.281 0.000 1.115 345 I CA 1.809 62.722 61.300 -0.646 0.000 1.392 345 I CB -0.294 37.266 38.000 -0.734 0.000 1.065 345 I HN 0.483 nan 8.210 nan 0.000 0.418 346 E N 0.889 120.962 120.200 -0.212 0.000 2.072 346 E HA -0.199 4.032 4.350 -0.199 0.000 0.191 346 E C 2.265 178.815 176.600 -0.083 0.000 0.985 346 E CA 1.244 57.565 56.400 -0.131 0.000 0.801 346 E CB -0.022 29.609 29.700 -0.115 0.000 0.750 346 E HN 0.470 nan 8.360 nan 0.000 0.452 347 A N 1.091 123.871 122.820 -0.067 0.000 1.858 347 A HA -0.141 4.059 4.320 -0.199 0.000 0.216 347 A C 2.419 180.003 177.584 0.000 0.000 1.190 347 A CA 1.931 53.953 52.037 -0.025 0.000 0.617 347 A CB -1.024 17.973 19.000 -0.006 0.000 0.827 347 A HN 0.387 nan 8.150 nan 0.000 0.443 348 A N -1.034 121.804 122.820 0.030 0.000 1.972 348 A HA 0.292 4.493 4.320 -0.199 0.000 0.219 348 A C 1.708 179.308 177.584 0.028 0.000 1.169 348 A CA 1.709 53.791 52.037 0.076 0.000 0.635 348 A CB -1.154 17.986 19.000 0.234 0.000 0.810 348 A HN 2.214 nan 8.150 nan 0.000 0.446 349 A N -1.167 121.641 122.820 -0.020 0.000 2.466 349 A HA -0.084 4.117 4.320 -0.199 0.000 0.295 349 A C -1.403 176.162 177.584 -0.032 0.000 1.465 349 A CA 0.550 52.563 52.037 -0.039 0.000 0.744 349 A CB -2.090 16.891 19.000 -0.033 0.000 1.098 349 A HN 0.555 nan 8.150 nan 0.000 0.402 350 P HA 0.268 nan 4.420 nan 0.000 0.274 350 P C 0.468 177.722 177.300 -0.076 0.000 1.256 350 P CA -0.082 62.995 63.100 -0.037 0.000 0.795 350 P CB 0.575 32.272 31.700 -0.006 0.000 1.038 351 E N -0.909 119.230 120.200 -0.100 0.000 2.472 351 E HA 0.183 4.414 4.350 -0.199 0.000 0.196 351 E C -0.117 176.391 176.600 -0.154 0.000 1.033 351 E CA 0.085 56.418 56.400 -0.112 0.000 0.886 351 E CB 0.165 29.807 29.700 -0.096 0.000 0.944 351 E HN 0.139 nan 8.360 nan 0.000 0.492 352 L N 0.666 121.770 121.223 -0.199 0.000 2.565 352 L HA 0.401 4.622 4.340 -0.199 0.000 0.261 352 L C -1.822 174.919 176.870 -0.215 0.000 0.932 352 L CA -1.113 53.579 54.840 -0.246 0.000 0.878 352 L CB 1.680 43.491 42.059 -0.414 0.000 1.333 352 L HN -0.058 nan 8.230 nan 0.000 0.409 353 I N 4.459 124.928 120.570 -0.168 0.000 2.441 353 I HA 0.711 4.761 4.170 -0.199 0.000 0.295 353 I C -1.777 174.241 176.117 -0.165 0.000 0.994 353 I CA -0.346 60.889 61.300 -0.108 0.000 1.144 353 I CB 1.658 39.613 38.000 -0.076 0.000 1.314 353 I HN 0.580 nan 8.210 nan 0.000 0.445 354 L N 7.843 128.969 121.223 -0.161 0.000 2.343 354 L HA 0.897 5.118 4.340 -0.199 0.000 0.278 354 L C 0.293 177.121 176.870 -0.070 0.000 0.996 354 L CA -0.090 54.602 54.840 -0.246 0.000 0.831 354 L CB 1.102 42.861 42.059 -0.500 0.000 1.232 354 L HN 0.997 nan 8.230 nan 0.000 0.413 355 G N 1.659 110.441 108.800 -0.031 0.000 2.795 355 G HA2 0.373 4.214 3.960 -0.199 0.000 0.127 355 G HA3 0.373 4.214 3.960 -0.199 0.000 0.127 355 G C -1.018 173.908 174.900 0.044 0.000 1.203 355 G CA -0.083 45.066 45.100 0.082 0.000 1.145 355 G HN 0.312 nan 8.290 nan 0.000 0.580 356 T N 0.063 114.685 114.554 0.113 0.000 2.940 356 T HA 0.357 4.588 4.350 -0.199 0.000 0.288 356 T C 1.079 175.784 174.700 0.009 0.000 1.045 356 T CA -0.297 61.866 62.100 0.105 0.000 1.018 356 T CB 1.893 70.957 68.868 0.328 0.000 1.151 356 T HN 0.477 nan 8.240 nan 0.000 0.529 357 Q N 0.079 119.888 119.800 0.014 0.000 2.268 357 Q HA -0.214 4.007 4.340 -0.199 0.000 0.210 357 Q C 1.917 177.738 176.000 -0.297 0.000 0.988 357 Q CA 1.643 57.407 55.803 -0.065 0.000 0.883 357 Q CB -0.144 28.617 28.738 0.039 0.000 0.911 357 Q HN 0.528 nan 8.270 nan 0.000 0.430 358 M N 0.490 119.789 119.600 -0.501 0.000 2.099 358 M HA -0.131 4.230 4.480 -0.199 0.000 0.262 358 M C 1.341 177.387 176.300 -0.424 0.000 1.067 358 M CA 1.781 56.581 55.300 -0.834 0.000 1.124 358 M CB -0.041 31.796 32.600 -1.272 0.000 1.353 358 M HN 0.025 nan 8.290 nan 0.000 0.410 359 E N -0.323 119.758 120.200 -0.199 0.000 2.072 359 E HA -0.094 4.137 4.350 -0.199 0.000 0.191 359 E C 2.157 178.672 176.600 -0.141 0.000 0.985 359 E CA 0.868 57.191 56.400 -0.129 0.000 0.801 359 E CB -0.328 29.366 29.700 -0.011 0.000 0.750 359 E HN 0.323 nan 8.360 nan 0.000 0.452 360 R N 0.619 121.044 120.500 -0.124 0.000 2.113 360 R HA -0.155 4.066 4.340 -0.199 0.000 0.244 360 R C 1.836 178.051 176.300 -0.141 0.000 1.142 360 R CA 1.352 57.387 56.100 -0.108 0.000 0.953 360 R CB -0.517 29.732 30.300 -0.086 0.000 0.860 360 R HN 0.294 nan 8.270 nan 0.000 0.438 361 N N 0.343 118.919 118.700 -0.206 0.000 2.250 361 N HA -0.029 4.592 4.740 -0.199 0.000 0.181 361 N C 1.981 177.375 175.510 -0.193 0.000 1.017 361 N CA 0.740 53.662 53.050 -0.214 0.000 0.866 361 N CB 0.021 38.340 38.487 -0.279 0.000 0.985 361 N HN 0.225 nan 8.380 nan 0.000 0.429 362 I N 1.354 121.798 120.570 -0.209 0.000 2.208 362 I HA -0.258 3.793 4.170 -0.199 0.000 0.245 362 I C 2.467 178.497 176.117 -0.145 0.000 1.097 362 I CA 1.007 62.205 61.300 -0.169 0.000 1.363 362 I CB -0.544 37.347 38.000 -0.181 0.000 1.051 362 I HN 0.041 nan 8.210 nan 0.000 0.413 363 A N 1.072 123.808 122.820 -0.140 0.000 1.877 363 A HA -0.186 4.015 4.320 -0.199 0.000 0.216 363 A C 2.369 179.894 177.584 -0.099 0.000 1.186 363 A CA 1.440 53.405 52.037 -0.119 0.000 0.620 363 A CB -0.379 18.557 19.000 -0.107 0.000 0.822 363 A HN 0.241 nan 8.150 nan 0.000 0.443 364 K N 0.260 120.602 120.400 -0.097 0.000 2.032 364 K HA -0.138 4.063 4.320 -0.199 0.000 0.209 364 K C 1.872 178.425 176.600 -0.078 0.000 1.048 364 K CA 1.555 57.794 56.287 -0.079 0.000 0.927 364 K CB -0.427 32.023 32.500 -0.082 0.000 0.712 364 K HN 0.483 nan 8.250 nan 0.000 0.441 365 K N 0.663 121.008 120.400 -0.091 0.000 2.211 365 K HA -0.068 4.133 4.320 -0.199 0.000 0.204 365 K C 1.905 178.459 176.600 -0.076 0.000 1.047 365 K CA 0.870 57.108 56.287 -0.082 0.000 0.935 365 K CB -0.035 32.412 32.500 -0.087 0.000 0.728 365 K HN 0.165 nan 8.250 nan 0.000 0.452 366 L N -0.092 121.080 121.223 -0.085 0.000 2.667 366 L HA 0.158 4.379 4.340 -0.199 0.000 0.232 366 L C 0.653 177.480 176.870 -0.072 0.000 1.138 366 L CA -0.098 54.693 54.840 -0.082 0.000 0.921 366 L CB 0.169 42.168 42.059 -0.099 0.000 1.180 366 L HN 0.260 nan 8.230 nan 0.000 0.487 367 G N 1.660 110.422 108.800 -0.065 0.000 2.338 367 G HA2 -0.272 3.569 3.960 -0.199 0.000 0.296 367 G HA3 -0.272 3.569 3.960 -0.199 0.000 0.296 367 G C -0.229 174.635 174.900 -0.060 0.000 1.040 367 G CA 0.166 45.233 45.100 -0.054 0.000 1.004 367 G HN 0.266 nan 8.290 nan 0.000 0.509 368 L N -0.402 120.779 121.223 -0.070 0.000 2.362 368 L HA 0.472 4.693 4.340 -0.199 0.000 0.271 368 L C -1.955 174.872 176.870 -0.072 0.000 1.002 368 L CA -2.453 52.341 54.840 -0.077 0.000 0.818 368 L CB 2.275 44.276 42.059 -0.097 0.000 1.298 368 L HN -0.079 nan 8.230 nan 0.000 0.420 369 P HA 0.087 nan 4.420 nan 0.000 0.268 369 P C -1.047 176.203 177.300 -0.083 0.000 1.208 369 P CA -0.310 62.753 63.100 -0.061 0.000 0.777 369 P CB 0.677 32.339 31.700 -0.063 0.000 0.875 370 C N 1.951 121.214 119.300 -0.062 0.000 3.181 370 C HA 0.798 5.139 4.460 -0.199 0.000 0.362 370 C C -1.406 173.555 174.990 -0.048 0.000 1.125 370 C CA -0.077 58.895 59.018 -0.078 0.000 1.265 370 C CB 0.509 28.207 27.740 -0.069 0.000 1.632 370 C HN 0.727 nan 8.230 nan 0.000 0.525 371 A N 3.879 126.644 122.820 -0.092 0.000 2.435 371 A HA 0.828 5.028 4.320 -0.199 0.000 0.304 371 A C -1.186 176.376 177.584 -0.038 0.000 1.064 371 A CA -0.424 51.593 52.037 -0.033 0.000 0.727 371 A CB 1.505 20.484 19.000 -0.036 0.000 1.284 371 A HN 1.198 nan 8.150 nan 0.000 0.415 372 V N 2.450 122.390 119.914 0.044 0.000 2.432 372 V HA 0.307 4.308 4.120 -0.199 0.000 0.275 372 V C 0.646 176.760 176.094 0.034 0.000 1.043 372 V CA 0.411 62.720 62.300 0.015 0.000 0.925 372 V CB 0.803 32.655 31.823 0.050 0.000 0.985 372 V HN 0.820 nan 8.190 nan 0.000 0.466 373 I N 1.553 122.052 120.570 -0.119 0.000 4.147 373 I HA 0.587 4.638 4.170 -0.199 0.000 0.329 373 I C 0.276 176.030 176.117 -0.605 0.000 1.424 373 I CA 0.138 61.369 61.300 -0.115 0.000 1.127 373 I CB 0.839 38.873 38.000 0.058 0.000 1.128 373 I HN 0.466 nan 8.210 nan 0.000 0.417 374 S N 1.075 116.198 115.700 -0.963 0.000 2.579 374 S HA 0.723 5.074 4.470 -0.199 0.000 0.290 374 S C -0.416 173.827 174.600 -0.596 0.000 1.123 374 S CA -0.196 57.509 58.200 -0.825 0.000 0.894 374 S CB 1.244 64.352 63.200 -0.155 0.000 1.095 374 S HN 0.516 nan 8.310 nan 0.000 0.450 375 A N 4.927 127.514 122.820 -0.388 0.000 2.507 375 A HA 0.519 4.719 4.320 -0.199 0.000 0.235 375 A C -2.327 175.334 177.584 0.129 0.000 1.070 375 A CA -0.470 51.553 52.037 -0.022 0.000 0.768 375 A CB -0.480 18.585 19.000 0.108 0.000 1.011 375 A HN 0.575 nan 8.150 nan 0.000 0.502 376 P HA 0.409 nan 4.420 nan 0.000 0.278 376 P C -0.764 176.640 177.300 0.174 0.000 1.238 376 P CA -0.065 63.113 63.100 0.130 0.000 0.794 376 P CB 1.394 33.148 31.700 0.090 0.000 0.955 377 V N 2.457 122.496 119.914 0.209 0.000 3.048 377 V HA 0.325 4.326 4.120 -0.199 0.000 0.303 377 V C -0.244 176.032 176.094 0.303 0.000 1.214 377 V CA -0.697 61.756 62.300 0.254 0.000 0.984 377 V CB 2.038 34.023 31.823 0.270 0.000 1.054 377 V HN 0.872 nan 8.190 nan 0.000 0.430 378 H N 3.688 122.855 119.070 0.163 0.000 2.497 378 H HA 0.363 4.793 4.556 -0.209 0.000 0.331 378 H C 1.197 176.623 175.328 0.164 0.000 1.457 378 H CA 0.456 56.573 56.048 0.115 0.000 1.459 378 H CB 1.379 31.179 29.762 0.064 0.000 1.728 378 H HN 0.452 nan 8.280 nan 0.000 0.691 379 V N 1.161 120.822 119.914 -0.422 0.000 2.370 379 V HA -0.361 3.640 4.120 -0.199 0.000 0.252 379 V C 2.811 178.734 176.094 -0.286 0.000 1.068 379 V CA 3.048 65.161 62.300 -0.312 0.000 1.061 379 V CB -0.987 30.712 31.823 -0.207 0.000 0.656 379 V HN 0.908 nan 8.190 nan 0.000 0.455 380 Q N -1.115 118.298 119.800 -0.645 0.000 2.248 380 Q HA -0.250 3.971 4.340 -0.199 0.000 0.208 380 Q C 1.258 177.228 176.000 -0.051 0.000 0.984 380 Q CA 2.332 57.995 55.803 -0.233 0.000 0.875 380 Q CB -0.411 28.269 28.738 -0.096 0.000 0.910 380 Q HN 0.615 nan 8.270 nan 0.000 0.433 381 D N -0.623 119.791 120.400 0.023 0.000 2.368 381 D HA 0.117 4.637 4.640 -0.199 0.000 0.218 381 D C -0.899 175.327 176.300 -0.123 0.000 1.112 381 D CA 0.018 54.047 54.000 0.048 0.000 0.834 381 D CB 0.274 41.205 40.800 0.219 0.000 0.953 381 D HN 0.183 nan 8.370 nan 0.000 0.505 382 F N 2.491 122.380 119.950 -0.101 0.000 2.371 382 F HA 0.278 4.684 4.527 -0.201 0.000 0.343 382 F C -1.867 173.876 175.800 -0.094 0.000 1.150 382 F CA -1.966 55.970 58.000 -0.107 0.000 1.220 382 F CB 1.016 39.960 39.000 -0.093 0.000 1.475 382 F HN -0.187 nan 8.300 nan 0.000 0.521 383 P HA 0.279 nan 4.420 nan 0.000 0.276 383 P C 0.353 177.656 177.300 0.005 0.000 1.252 383 P CA -0.179 62.911 63.100 -0.017 0.000 0.802 383 P CB 1.665 33.327 31.700 -0.063 0.000 1.035 384 A N 1.998 124.826 122.820 0.013 0.000 1.897 384 A HA -0.080 4.121 4.320 -0.199 0.000 0.215 384 A C 1.399 179.002 177.584 0.031 0.000 1.181 384 A CA 0.955 53.007 52.037 0.024 0.000 0.620 384 A CB -0.719 18.294 19.000 0.022 0.000 0.821 384 A HN 0.715 nan 8.150 nan 0.000 0.443 385 R N -1.554 118.960 120.500 0.023 0.000 2.774 385 R HA 0.202 4.423 4.340 -0.199 0.000 0.269 385 R C -0.340 175.998 176.300 0.064 0.000 1.068 385 R CA -0.376 55.751 56.100 0.044 0.000 1.180 385 R CB 0.000 30.316 30.300 0.026 0.000 1.077 385 R HN 0.342 nan 8.270 nan 0.000 0.513 386 Y N 1.210 121.488 120.300 -0.037 0.000 2.402 386 Y HA 0.345 4.777 4.550 -0.197 0.000 0.333 386 Y C -0.557 175.306 175.900 -0.062 0.000 1.076 386 Y CA 0.359 58.432 58.100 -0.046 0.000 1.299 386 Y CB 0.813 39.252 38.460 -0.035 0.000 1.197 386 Y HN 0.764 nan 8.280 nan 0.000 0.517 387 A N 8.756 131.251 122.820 -0.541 0.000 3.422 387 A HA 0.343 4.544 4.320 -0.199 0.000 0.271 387 A C -2.982 174.286 177.584 -0.526 0.000 1.104 387 A CA -1.130 50.637 52.037 -0.450 0.000 0.899 387 A CB -0.086 18.756 19.000 -0.263 0.000 1.309 387 A HN 0.541 nan 8.150 nan 0.000 0.580 388 P HA 0.284 nan 4.420 nan 0.000 0.279 388 P C -0.045 177.087 177.300 -0.280 0.000 1.282 388 P CA 0.096 62.929 63.100 -0.444 0.000 0.788 388 P CB 1.068 32.515 31.700 -0.421 0.000 1.139 389 Q N -1.135 118.560 119.800 -0.176 0.000 2.511 389 Q HA 0.228 4.449 4.340 -0.199 0.000 0.236 389 Q C 1.054 177.008 176.000 -0.076 0.000 0.893 389 Q CA 0.429 56.182 55.803 -0.084 0.000 0.947 389 Q CB 0.008 28.766 28.738 0.034 0.000 1.110 389 Q HN 0.453 nan 8.270 nan 0.000 0.591 390 M N 0.317 119.862 119.600 -0.091 0.000 2.232 390 M HA 0.246 4.607 4.480 -0.199 0.000 0.321 390 M C 0.933 177.132 176.300 -0.168 0.000 1.101 390 M CA 1.239 56.453 55.300 -0.143 0.000 1.181 390 M CB 0.392 32.876 32.600 -0.193 0.000 1.432 390 M HN 0.425 nan 8.290 nan 0.000 0.457 391 G N 0.983 109.637 108.800 -0.244 0.000 2.641 391 G HA2 -0.279 3.562 3.960 -0.199 0.000 0.254 391 G HA3 -0.279 3.562 3.960 -0.199 0.000 0.254 391 G C -0.021 174.736 174.900 -0.239 0.000 1.315 391 G CA 0.070 44.954 45.100 -0.360 0.000 0.907 391 G HN 0.634 nan 8.290 nan 0.000 0.572 392 F N 0.529 120.471 119.950 -0.013 0.000 2.060 392 F HA 0.106 4.513 4.527 -0.201 0.000 0.295 392 F C 2.707 178.483 175.800 -0.039 0.000 1.120 392 F CA 1.982 59.969 58.000 -0.022 0.000 1.205 392 F CB -0.956 38.040 39.000 -0.007 0.000 0.986 392 F HN 0.644 nan 8.300 nan 0.000 0.470 393 E N 0.451 120.759 120.200 0.180 0.000 2.160 393 E HA -0.116 4.115 4.350 -0.199 0.000 0.195 393 E C 2.437 179.036 176.600 -0.001 0.000 0.991 393 E CA 1.489 57.944 56.400 0.091 0.000 0.810 393 E CB -0.879 28.922 29.700 0.169 0.000 0.742 393 E HN 0.306 nan 8.360 nan 0.000 0.466 394 G N 0.270 109.049 108.800 -0.034 0.000 2.440 394 G HA2 -0.267 3.574 3.960 -0.199 0.000 0.218 394 G HA3 -0.267 3.574 3.960 -0.199 0.000 0.218 394 G C 1.722 176.566 174.900 -0.093 0.000 1.154 394 G CA 1.155 46.196 45.100 -0.099 0.000 0.767 394 G HN 0.470 nan 8.290 nan 0.000 0.552 395 A N 1.208 123.999 122.820 -0.048 0.000 1.933 395 A HA -0.083 4.118 4.320 -0.199 0.000 0.218 395 A C 2.284 179.821 177.584 -0.078 0.000 1.175 395 A CA 1.775 53.778 52.037 -0.056 0.000 0.628 395 A CB -0.383 18.636 19.000 0.031 0.000 0.814 395 A HN 0.373 nan 8.150 nan 0.000 0.444 396 N N 0.374 119.030 118.700 -0.074 0.000 2.120 396 N HA -0.125 4.495 4.740 -0.199 0.000 0.188 396 N C 1.804 177.259 175.510 -0.092 0.000 1.024 396 N CA 1.707 54.684 53.050 -0.122 0.000 0.852 396 N CB -0.612 37.779 38.487 -0.159 0.000 1.003 396 N HN 0.297 nan 8.380 nan 0.000 0.424 397 V N 2.353 122.206 119.914 -0.102 0.000 2.255 397 V HA -0.204 3.797 4.120 -0.199 0.000 0.247 397 V C 2.558 178.574 176.094 -0.129 0.000 1.051 397 V CA 1.338 63.577 62.300 -0.102 0.000 1.018 397 V CB -0.753 30.992 31.823 -0.130 0.000 0.641 397 V HN 0.218 nan 8.190 nan 0.000 0.445 398 L N -1.222 119.865 121.223 -0.227 0.000 2.079 398 L HA -0.226 3.995 4.340 -0.199 0.000 0.210 398 L C 2.392 178.902 176.870 -0.601 0.000 1.081 398 L CA 2.031 56.552 54.840 -0.531 0.000 0.752 398 L CB -0.575 41.075 42.059 -0.682 0.000 0.896 398 L HN 0.380 nan 8.230 nan 0.000 0.433 399 F N 1.094 120.806 119.950 -0.397 0.000 2.113 399 F HA -0.222 4.191 4.527 -0.190 0.000 0.297 399 F C 2.183 177.960 175.800 -0.038 0.000 1.103 399 F CA 1.734 59.602 58.000 -0.220 0.000 1.248 399 F CB -0.141 38.772 39.000 -0.145 0.000 0.999 399 F HN 0.068 nan 8.300 nan 0.000 0.475 400 D N -0.193 120.260 120.400 0.088 0.000 2.123 400 D HA -0.165 4.356 4.640 -0.199 0.000 0.196 400 D C 2.309 178.649 176.300 0.068 0.000 0.992 400 D CA 2.084 56.136 54.000 0.088 0.000 0.833 400 D CB -0.769 40.083 40.800 0.086 0.000 0.954 400 D HN 0.295 nan 8.370 nan 0.000 0.455 401 T N -0.180 114.407 114.554 0.055 0.000 2.684 401 T HA -0.184 4.046 4.350 -0.199 0.000 0.267 401 T C 1.612 176.511 174.700 0.331 0.000 1.036 401 T CA 1.154 63.358 62.100 0.173 0.000 1.148 401 T CB -0.344 68.660 68.868 0.227 0.000 0.863 401 T HN 0.228 nan 8.240 nan 0.000 0.436 402 W N 0.623 121.919 121.300 -0.006 0.000 2.453 402 W HA 0.240 4.767 4.660 -0.222 0.000 0.289 402 W C 2.373 178.879 176.519 -0.023 0.000 1.215 402 W CA -0.844 56.503 57.345 0.004 0.000 1.297 402 W CB -1.312 28.173 29.460 0.040 0.000 1.113 402 W HN 0.053 nan 8.180 nan 0.000 0.551 403 V N -0.372 119.598 119.914 0.093 0.000 2.453 403 V HA -0.273 3.728 4.120 -0.199 0.000 0.247 403 V C 2.171 178.321 176.094 0.093 0.000 1.048 403 V CA 2.242 64.533 62.300 -0.015 0.000 1.049 403 V CB -0.962 30.667 31.823 -0.323 0.000 0.672 403 V HN 0.161 nan 8.190 nan 0.000 0.457 404 H N 1.528 120.631 119.070 0.056 0.000 2.289 404 H HA -0.135 4.455 4.556 0.057 0.000 0.296 404 H C -0.216 175.155 175.328 0.072 0.000 1.091 404 H CA 2.715 58.809 56.048 0.078 0.000 1.274 404 H CB -1.101 28.709 29.762 0.082 0.000 1.364 404 H HN 0.344 nan 8.280 nan 0.000 0.490 405 P HA -0.163 nan 4.420 nan 0.000 0.218 405 P C 1.610 178.902 177.300 -0.012 0.000 1.148 405 P CA 1.322 64.452 63.100 0.051 0.000 0.822 405 P CB 0.010 31.750 31.700 0.067 0.000 0.784 406 L N -0.895 120.335 121.223 0.011 0.000 2.068 406 L HA -0.074 4.146 4.340 -0.199 0.000 0.204 406 L C 2.735 179.644 176.870 0.065 0.000 1.076 406 L CA 0.954 55.813 54.840 0.030 0.000 0.753 406 L CB -0.892 41.193 42.059 0.044 0.000 0.910 406 L HN -0.145 nan 8.230 nan 0.000 0.439 407 V N 0.089 120.034 119.914 0.053 0.000 2.407 407 V HA -0.280 3.721 4.120 -0.199 0.000 0.248 407 V C 2.497 178.575 176.094 -0.027 0.000 1.055 407 V CA 1.515 63.854 62.300 0.065 0.000 1.049 407 V CB -0.086 31.784 31.823 0.079 0.000 0.662 407 V HN 0.337 nan 8.190 nan 0.000 0.455 408 M N 0.199 119.715 119.600 -0.140 0.000 2.159 408 M HA -0.043 4.318 4.480 -0.199 0.000 0.263 408 M C 2.313 178.593 176.300 -0.034 0.000 1.063 408 M CA 1.824 57.051 55.300 -0.121 0.000 1.110 408 M CB -2.019 30.464 32.600 -0.195 0.000 1.374 408 M HN 0.478 nan 8.290 nan 0.000 0.411 409 G N 0.701 109.493 108.800 -0.013 0.000 2.421 409 G HA2 -0.189 3.652 3.960 -0.199 0.000 0.216 409 G HA3 -0.189 3.652 3.960 -0.199 0.000 0.216 409 G C 1.568 176.497 174.900 0.047 0.000 1.171 409 G CA 0.619 45.727 45.100 0.013 0.000 0.775 409 G HN 0.348 nan 8.290 nan 0.000 0.543 410 L N 0.663 121.926 121.223 0.066 0.000 1.994 410 L HA 0.042 4.263 4.340 -0.199 0.000 0.208 410 L C 2.606 179.498 176.870 0.037 0.000 1.071 410 L CA 2.278 57.167 54.840 0.082 0.000 0.745 410 L CB -0.877 41.228 42.059 0.078 0.000 0.892 410 L HN 0.378 nan 8.230 nan 0.000 0.431 411 E N -0.918 119.289 120.200 0.013 0.000 2.130 411 E HA -0.263 3.968 4.350 -0.199 0.000 0.196 411 E C 2.095 178.693 176.600 -0.004 0.000 0.998 411 E CA 1.454 57.855 56.400 0.001 0.000 0.806 411 E CB 0.021 29.722 29.700 0.001 0.000 0.738 411 E HN 0.546 nan 8.360 nan 0.000 0.459 412 E N -0.790 119.415 120.200 0.009 0.000 2.076 412 E HA -0.178 4.053 4.350 -0.199 0.000 0.190 412 E C 1.978 178.583 176.600 0.009 0.000 0.979 412 E CA 0.820 57.226 56.400 0.010 0.000 0.807 412 E CB -0.051 29.659 29.700 0.017 0.000 0.761 412 E HN 0.321 nan 8.360 nan 0.000 0.454 413 H N 1.206 120.238 119.070 -0.064 0.000 2.267 413 H HA -0.112 4.323 4.556 -0.201 0.000 0.297 413 H C 2.139 177.372 175.328 -0.158 0.000 1.080 413 H CA 1.903 57.896 56.048 -0.092 0.000 1.278 413 H CB -0.570 29.141 29.762 -0.084 0.000 1.365 413 H HN 0.034 nan 8.280 nan 0.000 0.489 414 L N -0.211 120.729 121.223 -0.472 0.000 1.990 414 L HA -0.231 3.990 4.340 -0.199 0.000 0.213 414 L C 2.872 179.414 176.870 -0.547 0.000 1.072 414 L CA 1.636 56.051 54.840 -0.707 0.000 0.755 414 L CB -0.610 41.189 42.059 -0.432 0.000 0.889 414 L HN 0.324 nan 8.230 nan 0.000 0.432 415 L N -0.675 120.451 121.223 -0.163 0.000 2.083 415 L HA -0.208 4.013 4.340 -0.199 0.000 0.209 415 L C 2.746 179.621 176.870 0.008 0.000 1.083 415 L CA 1.916 56.776 54.840 0.032 0.000 0.752 415 L CB -0.782 41.307 42.059 0.051 0.000 0.899 415 L HN 0.538 nan 8.230 nan 0.000 0.433 416 T N -3.668 110.844 114.554 -0.069 0.000 2.937 416 T HA -0.179 4.052 4.350 -0.199 0.000 0.260 416 T C 1.839 176.493 174.700 -0.076 0.000 1.051 416 T CA 0.547 62.623 62.100 -0.040 0.000 1.141 416 T CB -0.224 68.631 68.868 -0.021 0.000 0.879 416 T HN 0.186 nan 8.240 nan 0.000 0.459 417 M N 0.266 119.731 119.600 -0.224 0.000 2.082 417 M HA -0.089 4.272 4.480 -0.199 0.000 0.258 417 M C 1.455 177.681 176.300 -0.123 0.000 1.069 417 M CA 1.900 57.036 55.300 -0.273 0.000 1.102 417 M CB -0.468 31.761 32.600 -0.618 0.000 1.336 417 M HN 0.229 nan 8.290 nan 0.000 0.404 418 F N 0.275 120.162 119.950 -0.105 0.000 2.502 418 F HA -0.011 4.396 4.527 -0.200 0.000 0.298 418 F C 2.463 178.235 175.800 -0.046 0.000 1.111 418 F CA 0.847 58.806 58.000 -0.069 0.000 1.445 418 F CB -0.731 38.228 39.000 -0.068 0.000 1.081 418 F HN 0.209 nan 8.300 nan 0.000 0.558 419 R N -0.148 120.433 120.500 0.136 0.000 2.127 419 R HA -0.007 4.214 4.340 -0.199 0.000 0.217 419 R C 0.677 177.006 176.300 0.049 0.000 1.074 419 R CA 0.991 57.137 56.100 0.078 0.000 0.991 419 R CB 0.155 30.486 30.300 0.051 0.000 0.895 419 R HN 0.254 nan 8.270 nan 0.000 0.450 420 E N 0.000 120.224 120.200 0.040 0.000 2.725 420 E HA 0.000 4.231 4.350 -0.199 0.000 0.291 420 E CA 0.000 56.427 56.400 0.045 0.000 0.976 420 E CB 0.000 29.738 29.700 0.064 0.000 0.812 420 E HN 0.000 nan 8.360 nan 0.000 0.440