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 1a6c_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVTVVPDPTC CGTLSFKVPK DAKKGKHLGT FDIRQAIMDY GGLHSQEWCA DATA SEQUENCE KGIVNPTFTV RMHAPRNAFA GLSIACTFDD YKRIDLPALG NECPPSEMFE DATA SEQUENCE LPTKVFMLKD ADVHEWQFNY GELTGHGLCN WANVATQPTL YFFVASTNQV DATA SEQUENCE TMAADWQCIV TMHVDMGPVI DRFELNPTMT WPIQLGDTFA IDRYYEAKEI DATA SEQUENCE KLDGSTSMLS ISYNFGGPVK HSKKHAISYS RAVMSRNLGW SGTISGSVKS DATA SEQUENCE VSSLFCTASF VIFPWECEAP PTLRQVLWGP HQIMHGDGQF EIAIKTRLHS DATA SEQUENCE AATTEEGFGR LGILPLSGPI APDAHVGSYE FIVHINTWRP DSQVHPPMFS DATA SEQUENCE SSELYNWFTL TNLKPDANTG VVNFDIPGYI HDFASKDATV TLASNPLSWL DATA SEQUENCE VAATGWHYGE VDLCISWSRS KQAQAQEGSV SITTNYRDWG AYWQGQARIY DATA SEQUENCE DLRRTEAEIP IFLGSYAGAT PSGALGKQNY VRISIVNAKD IVALRVCLRP DATA SEQUENCE KSIKFWGRSA TLF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 V N 2.634 122.548 119.914 -0.001 0.000 2.678 2 V HA 0.002 4.122 4.120 0.000 0.000 0.304 2 V C 1.965 178.059 176.094 -0.000 0.000 1.086 2 V CA 1.706 64.005 62.300 -0.001 0.000 1.246 2 V CB 0.096 31.918 31.823 -0.000 0.000 0.861 2 V HN 0.746 nan 8.190 nan 0.000 0.491 3 T N 1.496 116.050 114.554 -0.000 0.000 3.010 3 T HA 0.017 4.367 4.350 0.000 0.000 0.252 3 T C 0.712 175.413 174.700 0.002 0.000 1.047 3 T CA 0.679 62.779 62.100 0.000 0.000 1.140 3 T CB -0.055 68.812 68.868 -0.001 0.000 0.885 3 T HN 0.798 nan 8.240 nan 0.000 0.464 4 V N 1.496 121.412 119.914 0.002 0.000 2.403 4 V HA 0.632 4.752 4.120 0.000 0.000 0.265 4 V C -0.401 175.696 176.094 0.005 0.000 1.034 4 V CA -0.881 61.421 62.300 0.003 0.000 1.036 4 V CB -0.310 31.514 31.823 0.002 0.000 1.032 4 V HN 0.221 nan 8.190 nan 0.000 0.478 5 V N 5.843 125.763 119.914 0.009 0.000 3.040 5 V HA 0.626 4.746 4.120 0.000 0.000 0.312 5 V C -1.699 174.407 176.094 0.020 0.000 1.115 5 V CA -1.126 61.181 62.300 0.011 0.000 0.998 5 V CB 2.158 33.986 31.823 0.009 0.000 1.042 5 V HN 0.969 nan 8.190 nan 0.000 0.433 6 P HA 0.379 nan 4.420 nan 0.000 0.276 6 P C -1.492 175.837 177.300 0.048 0.000 1.252 6 P CA -0.188 62.932 63.100 0.034 0.000 0.802 6 P CB 0.907 32.621 31.700 0.024 0.000 1.035 7 D N 0.935 121.382 120.400 0.077 0.000 2.432 7 D HA 0.157 4.797 4.640 0.000 0.000 0.265 7 D C -1.391 174.986 176.300 0.129 0.000 1.160 7 D CA -2.069 51.993 54.000 0.103 0.000 0.911 7 D CB 0.829 41.712 40.800 0.138 0.000 1.052 7 D HN 0.118 nan 8.370 nan 0.000 0.508 8 P HA -0.134 nan 4.420 nan 0.000 0.222 8 P C 1.135 178.532 177.300 0.162 0.000 1.147 8 P CA 0.956 64.094 63.100 0.064 0.000 0.790 8 P CB 0.081 31.795 31.700 0.022 0.000 0.780 9 T N -3.450 111.241 114.554 0.228 0.000 3.055 9 T HA -0.033 4.317 4.350 0.000 0.000 0.265 9 T C 1.123 176.062 174.700 0.398 0.000 1.111 9 T CA -0.138 62.158 62.100 0.326 0.000 1.118 9 T CB -1.469 67.511 68.868 0.186 0.000 0.909 9 T HN 0.117 nan 8.240 nan 0.000 0.501 10 C N 0.959 120.466 119.300 0.345 0.000 2.634 10 C HA 0.372 4.832 4.460 0.000 0.000 0.417 10 C C 2.153 177.191 174.990 0.079 0.000 1.334 10 C CA -0.256 58.802 59.018 0.067 0.000 1.829 10 C CB -0.630 27.117 27.740 0.011 0.000 2.665 10 C HN 0.771 nan 8.230 nan 0.000 0.614 11 C N 4.483 123.665 119.300 -0.197 0.000 2.378 11 C HA 0.643 5.103 4.460 0.000 0.000 0.389 11 C C 1.073 175.906 174.990 -0.261 0.000 1.394 11 C CA 0.890 59.874 59.018 -0.057 0.000 2.275 11 C CB -0.764 26.928 27.740 -0.080 0.000 2.567 11 C HN 1.122 nan 8.230 nan 0.000 0.556 12 G N -0.303 108.220 108.800 -0.462 0.000 2.619 12 G HA2 0.589 4.549 3.960 0.000 0.000 0.305 12 G HA3 0.589 4.549 3.960 0.000 0.000 0.305 12 G C -1.118 173.593 174.900 -0.315 0.000 1.330 12 G CA 0.569 45.423 45.100 -0.411 0.000 0.789 12 G HN 0.659 nan 8.290 nan 0.000 0.487 13 T N -2.562 111.877 114.554 -0.192 0.000 2.816 13 T HA 0.792 5.142 4.350 0.000 0.000 0.299 13 T C -1.376 173.212 174.700 -0.186 0.000 1.230 13 T CA -0.727 61.313 62.100 -0.099 0.000 1.007 13 T CB 1.986 70.795 68.868 -0.099 0.000 1.289 13 T HN 1.724 nan 8.240 nan 0.000 0.508 14 L N 0.335 121.506 121.223 -0.087 0.000 2.653 14 L HA 0.768 5.108 4.340 0.000 0.000 0.257 14 L C -1.641 175.122 176.870 -0.178 0.000 0.969 14 L CA -0.078 54.679 54.840 -0.138 0.000 0.869 14 L CB 2.165 44.194 42.059 -0.050 0.000 1.439 14 L HN 1.249 nan 8.230 nan 0.000 0.414 15 S N 1.916 117.493 115.700 -0.205 0.000 2.536 15 S HA 0.923 5.393 4.470 0.000 0.000 0.271 15 S C -1.135 173.317 174.600 -0.246 0.000 1.134 15 S CA -0.616 57.372 58.200 -0.353 0.000 0.897 15 S CB 1.539 64.614 63.200 -0.208 0.000 1.094 15 S HN 1.012 nan 8.310 nan 0.000 0.473 16 F N -1.229 118.631 119.950 -0.150 0.000 2.619 16 F HA 0.728 5.255 4.527 0.000 0.000 0.308 16 F C -1.022 174.636 175.800 -0.238 0.000 1.097 16 F CA -1.314 56.582 58.000 -0.172 0.000 0.953 16 F CB 1.072 39.963 39.000 -0.182 0.000 1.287 16 F HN 0.328 nan 8.300 nan 0.000 0.446 17 K N 2.528 122.958 120.400 0.050 0.000 2.276 17 K HA 0.480 4.801 4.320 0.000 0.000 0.285 17 K C -0.787 175.715 176.600 -0.163 0.000 1.062 17 K CA -0.594 55.639 56.287 -0.091 0.000 0.918 17 K CB 2.050 34.516 32.500 -0.057 0.000 1.055 17 K HN 0.621 nan 8.250 nan 0.000 0.477 18 V N 6.071 125.722 119.914 -0.438 0.000 2.406 18 V HA 0.163 4.283 4.120 0.000 0.000 0.272 18 V C -2.069 173.859 176.094 -0.277 0.000 1.043 18 V CA -1.990 60.020 62.300 -0.482 0.000 0.915 18 V CB 1.033 32.236 31.823 -1.034 0.000 0.988 18 V HN 0.536 nan 8.190 nan 0.000 0.466 19 P HA 0.150 nan 4.420 nan 0.000 0.272 19 P C 0.571 177.911 177.300 0.067 0.000 1.223 19 P CA -0.455 62.636 63.100 -0.014 0.000 0.784 19 P CB 0.558 32.252 31.700 -0.009 0.000 0.923 20 K N 1.196 121.656 120.400 0.101 0.000 2.217 20 K HA -0.038 4.282 4.320 0.000 0.000 0.202 20 K C 0.180 176.839 176.600 0.097 0.000 1.051 20 K CA 1.365 57.738 56.287 0.143 0.000 0.952 20 K CB -0.131 32.445 32.500 0.127 0.000 0.736 20 K HN 0.291 nan 8.250 nan 0.000 0.453 21 D N 1.649 122.087 120.400 0.063 0.000 2.722 21 D HA 0.177 4.817 4.640 0.000 0.000 0.239 21 D C -0.635 175.684 176.300 0.032 0.000 1.249 21 D CA -0.038 53.988 54.000 0.044 0.000 0.830 21 D CB 0.743 41.562 40.800 0.032 0.000 1.025 21 D HN 0.330 nan 8.370 nan 0.000 0.486 22 A N 1.234 124.077 122.820 0.039 0.000 2.488 22 A HA 0.223 4.543 4.320 0.000 0.000 0.249 22 A C 0.401 177.994 177.584 0.014 0.000 1.083 22 A CA 0.191 52.240 52.037 0.020 0.000 0.768 22 A CB 0.648 19.659 19.000 0.018 0.000 1.017 22 A HN -0.094 nan 8.150 nan 0.000 0.496 23 K N 2.337 122.742 120.400 0.009 0.000 2.324 23 K HA 0.328 4.648 4.320 0.000 0.000 0.253 23 K C 0.487 177.091 176.600 0.008 0.000 0.932 23 K CA -0.802 55.488 56.287 0.004 0.000 0.799 23 K CB 1.888 34.389 32.500 0.003 0.000 1.154 23 K HN 0.909 nan 8.250 nan 0.000 0.425 24 K N 1.194 121.595 120.400 0.001 0.000 2.211 24 K HA -0.343 3.977 4.320 0.000 0.000 0.101 24 K C 1.376 178.012 176.600 0.059 0.000 1.073 24 K CA 2.451 58.746 56.287 0.012 0.000 0.606 24 K CB -0.933 31.567 32.500 -0.001 0.000 0.470 24 K HN 0.918 nan 8.250 nan 0.000 1.032 25 G N 1.272 110.110 108.800 0.063 0.000 2.657 25 G HA2 -0.243 3.717 3.960 0.000 0.000 0.210 25 G HA3 -0.243 3.717 3.960 0.000 0.000 0.210 25 G C 0.235 175.199 174.900 0.108 0.000 1.145 25 G CA 0.814 45.975 45.100 0.100 0.000 0.776 25 G HN 0.498 nan 8.290 nan 0.000 0.540 26 K N 0.883 121.335 120.400 0.088 0.000 2.491 26 K HA -0.096 4.224 4.320 0.000 0.000 0.279 26 K C 0.077 176.762 176.600 0.142 0.000 1.026 26 K CA -0.344 55.990 56.287 0.080 0.000 1.070 26 K CB -0.031 32.489 32.500 0.033 0.000 0.887 26 K HN 0.391 nan 8.250 nan 0.000 0.481 27 H N 6.908 125.986 119.070 0.013 0.000 2.934 27 H HA 0.008 4.564 4.556 0.000 0.000 0.273 27 H C 0.713 176.019 175.328 -0.036 0.000 1.121 27 H CA -0.708 55.355 56.048 0.025 0.000 1.451 27 H CB 0.678 30.436 29.762 -0.008 0.000 1.469 27 H HN 0.578 nan 8.280 nan 0.000 0.476 28 L N 4.412 125.442 121.223 -0.322 0.000 2.056 28 L HA 0.099 4.439 4.340 0.000 0.000 0.207 28 L C 1.405 177.802 176.870 -0.788 0.000 1.078 28 L CA 1.745 56.210 54.840 -0.624 0.000 0.749 28 L CB -0.985 40.473 42.059 -1.002 0.000 0.901 28 L HN 0.904 nan 8.230 nan 0.000 0.433 29 G N -1.744 106.559 108.800 -0.829 0.000 2.316 29 G HA2 0.368 4.328 3.960 0.000 0.000 0.296 29 G HA3 0.368 4.328 3.960 0.000 0.000 0.296 29 G C -0.798 174.145 174.900 0.071 0.000 1.399 29 G CA 0.040 44.860 45.100 -0.467 0.000 0.833 29 G HN 0.144 nan 8.290 nan 0.000 0.565 30 T N -2.614 112.136 114.554 0.327 0.000 2.870 30 T HA 0.836 5.186 4.350 0.000 0.000 0.277 30 T C -1.221 173.753 174.700 0.457 0.000 1.000 30 T CA -0.887 61.489 62.100 0.459 0.000 0.982 30 T CB 2.267 71.372 68.868 0.395 0.000 1.249 30 T HN 1.547 nan 8.240 nan 0.000 0.589 31 F N 1.311 121.370 119.950 0.182 0.000 3.051 31 F HA 0.329 4.857 4.527 0.000 0.000 0.363 31 F C -1.258 174.562 175.800 0.033 0.000 1.257 31 F CA -1.243 56.851 58.000 0.155 0.000 1.126 31 F CB 1.233 40.396 39.000 0.272 0.000 1.476 31 F HN 0.693 nan 8.300 nan 0.000 0.576 32 D N 6.479 126.952 120.400 0.122 0.000 2.344 32 D HA 0.146 4.786 4.640 0.000 0.000 0.253 32 D C 1.565 177.970 176.300 0.174 0.000 1.255 32 D CA 0.020 54.093 54.000 0.122 0.000 0.894 32 D CB 0.680 41.512 40.800 0.054 0.000 1.067 32 D HN 0.436 nan 8.370 nan 0.000 0.492 33 I N 4.085 124.778 120.570 0.205 0.000 2.151 33 I HA -0.296 3.874 4.170 0.000 0.000 0.243 33 I C 2.303 178.458 176.117 0.063 0.000 1.080 33 I CA 1.210 62.554 61.300 0.073 0.000 1.339 33 I CB -0.654 37.204 38.000 -0.237 0.000 1.039 33 I HN 0.476 nan 8.210 nan 0.000 0.409 34 R N 0.168 120.735 120.500 0.112 0.000 2.075 34 R HA -0.232 4.108 4.340 0.000 0.000 0.230 34 R C 2.329 178.735 176.300 0.177 0.000 1.140 34 R CA 1.715 57.937 56.100 0.203 0.000 0.928 34 R CB -0.498 29.933 30.300 0.218 0.000 0.834 34 R HN 0.261 nan 8.270 nan 0.000 0.429 35 Q N 0.576 120.443 119.800 0.112 0.000 2.077 35 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 35 Q C 1.882 177.910 176.000 0.046 0.000 0.989 35 Q CA 2.358 58.204 55.803 0.073 0.000 0.853 35 Q CB -0.373 28.384 28.738 0.031 0.000 0.907 35 Q HN 0.394 nan 8.270 nan 0.000 0.418 36 A N 0.191 123.000 122.820 -0.019 0.000 1.858 36 A HA -0.160 4.160 4.320 0.000 0.000 0.216 36 A C 2.168 179.795 177.584 0.071 0.000 1.190 36 A CA 1.548 53.546 52.037 -0.065 0.000 0.617 36 A CB -0.898 17.939 19.000 -0.271 0.000 0.827 36 A HN 0.500 nan 8.150 nan 0.000 0.443 37 I N -0.163 120.466 120.570 0.098 0.000 2.381 37 I HA -0.348 3.822 4.170 0.000 0.000 0.255 37 I C 2.606 178.845 176.117 0.203 0.000 1.140 37 I CA 2.196 63.567 61.300 0.119 0.000 1.404 37 I CB -0.227 37.784 38.000 0.018 0.000 1.075 37 I HN 0.679 nan 8.210 nan 0.000 0.433 38 M N -2.621 117.102 119.600 0.206 0.000 2.491 38 M HA 0.170 4.650 4.480 0.000 0.000 0.259 38 M C 1.114 177.501 176.300 0.144 0.000 1.163 38 M CA 0.679 56.102 55.300 0.205 0.000 1.109 38 M CB -0.077 32.658 32.600 0.226 0.000 1.353 38 M HN -0.203 nan 8.290 nan 0.000 0.500 39 D N 0.882 121.355 120.400 0.122 0.000 2.178 39 D HA -0.026 4.614 4.640 0.000 0.000 0.202 39 D C 0.425 176.796 176.300 0.118 0.000 0.974 39 D CA 1.021 55.073 54.000 0.087 0.000 0.841 39 D CB -0.047 40.782 40.800 0.047 0.000 0.953 39 D HN 0.451 nan 8.370 nan 0.000 0.478 40 Y N 0.841 121.149 120.300 0.014 0.000 2.289 40 Y HA 0.401 4.951 4.550 0.000 0.000 0.332 40 Y C 1.298 177.217 175.900 0.031 0.000 1.324 40 Y CA -0.404 57.704 58.100 0.014 0.000 1.478 40 Y CB 0.186 38.655 38.460 0.015 0.000 1.378 40 Y HN -0.014 nan 8.280 nan 0.000 0.558 41 G N 0.270 108.632 108.800 -0.729 0.000 3.026 41 G HA2 0.051 4.011 3.960 0.000 0.000 0.232 41 G HA3 0.051 4.011 3.960 0.000 0.000 0.232 41 G C 0.911 175.741 174.900 -0.117 0.000 1.241 41 G CA -0.014 44.796 45.100 -0.484 0.000 0.858 41 G HN 1.175 nan 8.290 nan 0.000 0.592 42 G N -0.177 108.562 108.800 -0.102 0.000 2.880 42 G HA2 0.124 4.084 3.960 0.000 0.000 0.209 42 G HA3 0.124 4.084 3.960 0.000 0.000 0.209 42 G C 1.586 176.480 174.900 -0.009 0.000 1.157 42 G CA 0.778 45.867 45.100 -0.018 0.000 0.779 42 G HN 0.552 nan 8.290 nan 0.000 0.539 43 L N 0.140 121.324 121.223 -0.066 0.000 1.970 43 L HA -0.064 4.277 4.340 0.000 0.000 0.212 43 L C 2.415 179.245 176.870 -0.067 0.000 1.071 43 L CA 2.191 56.959 54.840 -0.120 0.000 0.751 43 L CB -0.688 41.210 42.059 -0.269 0.000 0.889 43 L HN 0.348 nan 8.230 nan 0.000 0.432 44 H N -2.048 117.063 119.070 0.067 0.000 2.535 44 H HA 0.025 4.581 4.556 0.000 0.000 0.273 44 H C 2.280 177.661 175.328 0.088 0.000 0.983 44 H CA 0.663 56.738 56.048 0.044 0.000 1.238 44 H CB 0.307 30.076 29.762 0.011 0.000 1.412 44 H HN 0.427 nan 8.280 nan 0.000 0.562 45 S N 0.080 115.921 115.700 0.234 0.000 2.406 45 S HA -0.143 4.327 4.470 0.000 0.000 0.224 45 S C 2.062 176.817 174.600 0.258 0.000 1.030 45 S CA 0.794 59.164 58.200 0.283 0.000 0.958 45 S CB 0.103 63.433 63.200 0.217 0.000 0.811 45 S HN 0.446 nan 8.310 nan 0.000 0.489 46 Q N 0.636 120.531 119.800 0.158 0.000 2.046 46 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 46 Q C 2.105 178.190 176.000 0.141 0.000 0.975 46 Q CA 1.568 57.442 55.803 0.118 0.000 0.836 46 Q CB -0.274 28.502 28.738 0.064 0.000 0.896 46 Q HN 0.697 nan 8.270 nan 0.000 0.428 47 E N -0.356 119.934 120.200 0.150 0.000 2.267 47 E HA -0.220 4.130 4.350 0.000 0.000 0.197 47 E C 1.550 178.296 176.600 0.243 0.000 0.998 47 E CA 0.764 57.255 56.400 0.153 0.000 0.830 47 E CB -0.253 29.534 29.700 0.145 0.000 0.751 47 E HN 0.575 nan 8.360 nan 0.000 0.491 48 W N -0.009 121.308 121.300 0.028 0.000 2.378 48 W HA -0.243 4.417 4.660 0.000 0.000 0.313 48 W C 2.338 178.837 176.519 -0.033 0.000 1.197 48 W CA 0.795 58.142 57.345 0.003 0.000 1.304 48 W CB -0.243 29.239 29.460 0.036 0.000 1.148 48 W HN 0.179 nan 8.180 nan 0.000 0.494 49 C N 0.164 119.554 119.300 0.149 0.000 2.462 49 C HA -0.135 4.325 4.460 0.000 0.000 0.278 49 C C 3.067 178.025 174.990 -0.053 0.000 1.253 49 C CA 1.812 60.804 59.018 -0.043 0.000 1.713 49 C CB -1.462 26.288 27.740 0.016 0.000 2.049 49 C HN 0.498 nan 8.230 nan 0.000 0.477 50 A N 0.253 123.084 122.820 0.018 0.000 1.865 50 A HA -0.221 4.099 4.320 0.000 0.000 0.217 50 A C 2.147 179.724 177.584 -0.012 0.000 1.191 50 A CA 1.794 53.832 52.037 0.002 0.000 0.623 50 A CB -0.519 18.497 19.000 0.027 0.000 0.826 50 A HN 0.704 nan 8.150 nan 0.000 0.444 51 K N -1.793 118.624 120.400 0.029 0.000 2.148 51 K HA 0.113 4.433 4.320 0.000 0.000 0.204 51 K C 1.649 178.233 176.600 -0.027 0.000 1.050 51 K CA 0.702 57.003 56.287 0.023 0.000 0.942 51 K CB -0.245 32.299 32.500 0.075 0.000 0.724 51 K HN 0.665 nan 8.250 nan 0.000 0.446 52 G N 1.266 110.017 108.800 -0.082 0.000 5.356 52 G HA2 -0.279 3.681 3.960 0.000 0.000 0.309 52 G HA3 -0.279 3.681 3.960 0.000 0.000 0.309 52 G C 0.046 174.844 174.900 -0.170 0.000 1.451 52 G CA 0.268 45.224 45.100 -0.241 0.000 0.978 52 G HN 0.151 nan 8.290 nan 0.000 0.771 53 I N 2.330 122.872 120.570 -0.048 0.000 2.406 53 I HA 0.704 4.874 4.170 0.000 0.000 0.290 53 I C 0.666 176.844 176.117 0.101 0.000 0.999 53 I CA -0.777 60.553 61.300 0.051 0.000 1.124 53 I CB 0.753 38.773 38.000 0.034 0.000 1.289 53 I HN 0.902 nan 8.210 nan 0.000 0.441 54 V N 2.277 122.291 119.914 0.167 0.000 3.156 54 V HA 0.607 4.727 4.120 0.000 0.000 0.310 54 V C -0.612 175.489 176.094 0.012 0.000 1.234 54 V CA -0.935 61.403 62.300 0.064 0.000 1.065 54 V CB 2.513 34.355 31.823 0.031 0.000 1.088 54 V HN 0.855 nan 8.190 nan 0.000 0.451 55 N N 1.060 119.719 118.700 -0.068 0.000 2.790 55 N HA 0.475 5.215 4.740 0.000 0.000 0.256 55 N C -2.919 172.466 175.510 -0.209 0.000 1.409 55 N CA -1.411 51.589 53.050 -0.084 0.000 0.799 55 N CB 1.568 40.023 38.487 -0.054 0.000 1.170 55 N HN 0.544 nan 8.380 nan 0.000 0.507 56 P HA 0.051 nan 4.420 nan 0.000 0.265 56 P C -0.891 175.984 177.300 -0.710 0.000 1.193 56 P CA 0.236 62.893 63.100 -0.739 0.000 0.765 56 P CB 0.833 31.736 31.700 -1.327 0.000 0.823 57 T N 4.450 118.616 114.554 -0.646 0.000 3.149 57 T HA 0.366 4.716 4.350 0.000 0.000 0.373 57 T C -0.073 174.274 174.700 -0.587 0.000 1.364 57 T CA -0.236 61.569 62.100 -0.492 0.000 1.110 57 T CB -0.735 67.955 68.868 -0.296 0.000 1.127 57 T HN 0.071 nan 8.240 nan 0.000 0.576 58 F N 1.985 121.529 119.950 -0.678 0.000 2.450 58 F HA 0.462 4.989 4.527 0.000 0.000 0.339 58 F C 1.363 176.707 175.800 -0.760 0.000 1.146 58 F CA -0.431 57.094 58.000 -0.792 0.000 1.267 58 F CB 0.879 39.199 39.000 -1.134 0.000 1.178 58 F HN 0.257 nan 8.300 nan 0.000 0.585 59 T N 2.728 117.140 114.554 -0.238 0.000 3.187 59 T HA 0.494 4.844 4.350 0.000 0.000 0.328 59 T C -1.141 173.554 174.700 -0.009 0.000 0.951 59 T CA -0.781 61.236 62.100 -0.138 0.000 1.049 59 T CB -0.146 68.677 68.868 -0.074 0.000 1.015 59 T HN 0.652 nan 8.240 nan 0.000 0.461 60 V N 3.048 122.949 119.914 -0.022 0.000 2.732 60 V HA 0.727 4.847 4.120 0.000 0.000 0.297 60 V C -0.007 176.159 176.094 0.121 0.000 1.060 60 V CA -0.713 61.596 62.300 0.014 0.000 1.038 60 V CB 1.132 32.961 31.823 0.011 0.000 1.003 60 V HN 0.920 nan 8.190 nan 0.000 0.481 61 R N 4.467 125.016 120.500 0.083 0.000 2.483 61 R HA 0.495 4.836 4.340 0.000 0.000 0.303 61 R C -0.856 175.373 176.300 -0.118 0.000 0.987 61 R CA -0.595 55.496 56.100 -0.015 0.000 0.881 61 R CB 1.803 32.072 30.300 -0.051 0.000 1.177 61 R HN 0.978 nan 8.270 nan 0.000 0.451 62 M N 4.260 123.827 119.600 -0.055 0.000 2.111 62 M HA 0.250 4.730 4.480 0.000 0.000 0.351 62 M C -1.166 175.088 176.300 -0.076 0.000 1.214 62 M CA -0.534 54.732 55.300 -0.056 0.000 1.120 62 M CB 0.354 32.979 32.600 0.042 0.000 1.443 62 M HN 0.623 nan 8.290 nan 0.000 0.429 63 H N 3.726 122.811 119.070 0.026 0.000 2.800 63 H HA 0.546 5.102 4.556 0.000 0.000 0.291 63 H C -0.544 174.813 175.328 0.048 0.000 1.076 63 H CA 0.035 56.104 56.048 0.036 0.000 1.452 63 H CB 0.581 30.348 29.762 0.008 0.000 1.461 63 H HN 0.709 nan 8.280 nan 0.000 0.488 64 A N 5.110 128.013 122.820 0.139 0.000 2.466 64 A HA 0.394 4.714 4.320 0.000 0.000 0.284 64 A C -2.931 174.566 177.584 -0.145 0.000 1.049 64 A CA -1.741 50.303 52.037 0.011 0.000 0.760 64 A CB 0.946 19.804 19.000 -0.237 0.000 1.274 64 A HN 0.393 nan 8.150 nan 0.000 0.412 65 P HA 0.019 nan 4.420 nan 0.000 0.265 65 P C -0.146 177.041 177.300 -0.188 0.000 1.187 65 P CA 0.034 63.053 63.100 -0.134 0.000 0.766 65 P CB 0.387 32.021 31.700 -0.109 0.000 0.820 66 R N 4.029 124.453 120.500 -0.126 0.000 3.247 66 R HA 0.038 4.378 4.340 0.000 0.000 0.212 66 R C -0.112 176.162 176.300 -0.043 0.000 1.604 66 R CA -0.028 56.014 56.100 -0.096 0.000 1.279 66 R CB -1.006 29.234 30.300 -0.100 0.000 1.277 66 R HN 0.462 nan 8.270 nan 0.000 0.669 67 N N 1.651 120.350 118.700 -0.002 0.000 2.408 67 N HA 0.050 4.790 4.740 0.000 0.000 0.257 67 N C 0.113 175.618 175.510 -0.009 0.000 1.064 67 N CA 0.077 53.138 53.050 0.019 0.000 0.952 67 N CB 1.595 40.092 38.487 0.017 0.000 1.093 67 N HN 0.538 nan 8.380 nan 0.000 0.490 68 A N 3.725 126.456 122.820 -0.148 0.000 2.238 68 A HA 0.108 4.428 4.320 0.000 0.000 0.208 68 A C 0.557 177.737 177.584 -0.672 0.000 1.177 68 A CA 0.303 52.096 52.037 -0.407 0.000 0.804 68 A CB -0.244 18.420 19.000 -0.561 0.000 0.823 68 A HN 0.691 nan 8.150 nan 0.000 0.482 69 F N -0.736 119.137 119.950 -0.128 0.000 2.704 69 F HA 0.432 4.959 4.527 0.000 0.000 0.304 69 F C 1.212 176.983 175.800 -0.048 0.000 1.094 69 F CA 0.051 57.955 58.000 -0.160 0.000 1.275 69 F CB 0.388 39.281 39.000 -0.177 0.000 1.073 69 F HN 0.146 nan 8.300 nan 0.000 0.586 70 A N 0.562 123.424 122.820 0.070 0.000 2.249 70 A HA 0.611 4.931 4.320 0.000 0.000 0.314 70 A C 0.868 178.425 177.584 -0.045 0.000 1.290 70 A CA -0.284 51.768 52.037 0.025 0.000 0.893 70 A CB -0.079 18.902 19.000 -0.032 0.000 1.165 70 A HN 0.264 nan 8.150 nan 0.000 0.530 71 G N 2.153 110.942 108.800 -0.020 0.000 3.316 71 G HA2 0.425 4.386 3.960 0.000 0.000 0.255 71 G HA3 0.425 4.386 3.960 0.000 0.000 0.255 71 G C -0.321 174.499 174.900 -0.133 0.000 0.880 71 G CA 0.101 45.168 45.100 -0.055 0.000 1.956 71 G HN 0.597 nan 8.290 nan 0.000 0.634 72 L N 1.398 122.458 121.223 -0.272 0.000 2.330 72 L HA 0.819 5.160 4.340 0.000 0.000 0.271 72 L C -0.056 176.498 176.870 -0.528 0.000 1.013 72 L CA -0.616 53.955 54.840 -0.448 0.000 0.816 72 L CB 2.361 44.007 42.059 -0.687 0.000 1.287 72 L HN 0.141 nan 8.230 nan 0.000 0.435 73 S N 4.035 119.510 115.700 -0.374 0.000 2.736 73 S HA 0.641 5.111 4.470 0.000 0.000 0.285 73 S C -0.810 173.681 174.600 -0.182 0.000 1.163 73 S CA -0.637 57.440 58.200 -0.205 0.000 1.025 73 S CB 0.566 63.679 63.200 -0.145 0.000 1.030 73 S HN 0.488 nan 8.310 nan 0.000 0.486 74 I N 2.964 123.509 120.570 -0.042 0.000 2.321 74 I HA 0.611 4.781 4.170 0.000 0.000 0.291 74 I C 0.486 176.506 176.117 -0.160 0.000 0.998 74 I CA -0.640 60.630 61.300 -0.050 0.000 1.227 74 I CB 1.520 39.634 38.000 0.190 0.000 1.368 74 I HN 0.901 nan 8.210 nan 0.000 0.466 75 A N 5.811 128.360 122.820 -0.453 0.000 2.306 75 A HA 0.617 4.937 4.320 0.000 0.000 0.330 75 A C -0.744 176.580 177.584 -0.434 0.000 1.146 75 A CA -0.444 51.241 52.037 -0.587 0.000 0.827 75 A CB 1.445 19.860 19.000 -0.975 0.000 1.178 75 A HN 0.835 nan 8.150 nan 0.000 0.490 76 C N 0.732 119.864 119.300 -0.280 0.000 2.455 76 C HA 0.873 5.333 4.460 0.000 0.000 0.320 76 C C 0.065 175.010 174.990 -0.074 0.000 1.226 76 C CA 0.024 58.903 59.018 -0.232 0.000 1.569 76 C CB 0.805 28.417 27.740 -0.213 0.000 2.200 76 C HN 0.985 nan 8.230 nan 0.000 0.491 77 T N 4.571 119.208 114.554 0.139 0.000 2.886 77 T HA 0.603 4.953 4.350 0.000 0.000 0.292 77 T C -1.500 173.421 174.700 0.368 0.000 1.012 77 T CA -0.225 62.072 62.100 0.330 0.000 0.982 77 T CB 0.904 70.070 68.868 0.497 0.000 1.018 77 T HN 0.598 nan 8.240 nan 0.000 0.451 78 F N 4.404 124.486 119.950 0.220 0.000 2.388 78 F HA 0.635 5.162 4.527 0.000 0.000 0.358 78 F C -0.574 175.166 175.800 -0.100 0.000 1.122 78 F CA -1.792 56.201 58.000 -0.010 0.000 1.056 78 F CB 0.958 39.841 39.000 -0.196 0.000 1.155 78 F HN 0.527 nan 8.300 nan 0.000 0.461 79 D N 4.094 124.344 120.400 -0.250 0.000 2.505 79 D HA 0.180 4.820 4.640 0.000 0.000 0.250 79 D C -0.331 175.679 176.300 -0.483 0.000 1.164 79 D CA -0.176 53.494 54.000 -0.550 0.000 0.870 79 D CB 1.158 41.735 40.800 -0.371 0.000 1.160 79 D HN 0.551 nan 8.370 nan 0.000 0.549 80 D N 2.361 122.353 120.400 -0.679 0.000 2.349 80 D HA 0.101 4.741 4.640 0.000 0.000 0.214 80 D C -0.199 175.658 176.300 -0.738 0.000 1.063 80 D CA 0.600 54.203 54.000 -0.663 0.000 0.847 80 D CB 0.262 40.518 40.800 -0.906 0.000 0.933 80 D HN 0.503 nan 8.370 nan 0.000 0.513 81 Y N -1.475 118.712 120.300 -0.188 0.000 3.307 81 Y HA 0.285 4.835 4.550 0.000 0.000 0.183 81 Y C 0.503 176.319 175.900 -0.141 0.000 0.998 81 Y CA -0.594 57.417 58.100 -0.149 0.000 1.715 81 Y CB 0.027 38.386 38.460 -0.168 0.000 1.432 81 Y HN -0.297 nan 8.280 nan 0.000 0.339 82 K N 1.904 122.341 120.400 0.061 0.000 3.165 82 K HA 0.347 4.667 4.320 0.000 0.000 0.259 82 K C -0.286 176.394 176.600 0.133 0.000 1.282 82 K CA -0.034 56.291 56.287 0.065 0.000 1.259 82 K CB 0.327 32.922 32.500 0.158 0.000 1.546 82 K HN 0.112 nan 8.250 nan 0.000 0.384 83 R N 1.751 122.295 120.500 0.073 0.000 2.921 83 R HA 0.259 4.599 4.340 0.000 0.000 0.269 83 R C -1.451 174.850 176.300 0.002 0.000 1.696 83 R CA -0.328 55.844 56.100 0.120 0.000 1.161 83 R CB 0.518 30.932 30.300 0.190 0.000 1.337 83 R HN 0.301 nan 8.270 nan 0.000 0.496 84 I N 3.469 124.033 120.570 -0.011 0.000 2.428 84 I HA 0.144 4.314 4.170 0.000 0.000 0.289 84 I C 0.238 176.276 176.117 -0.131 0.000 1.019 84 I CA -0.262 61.008 61.300 -0.051 0.000 1.351 84 I CB 1.223 39.215 38.000 -0.013 0.000 1.412 84 I HN 0.710 nan 8.210 nan 0.000 0.513 85 D N 5.712 126.007 120.400 -0.174 0.000 2.085 85 D HA -0.112 4.528 4.640 0.000 0.000 0.199 85 D C 2.093 178.312 176.300 -0.135 0.000 0.981 85 D CA 1.191 55.058 54.000 -0.222 0.000 0.834 85 D CB 0.048 40.681 40.800 -0.278 0.000 0.992 85 D HN 0.426 nan 8.370 nan 0.000 0.457 86 L N 0.805 121.975 121.223 -0.087 0.000 2.186 86 L HA -0.218 4.122 4.340 0.000 0.000 0.221 86 L C -0.514 176.328 176.870 -0.048 0.000 1.087 86 L CA 1.973 56.781 54.840 -0.054 0.000 0.794 86 L CB -2.802 39.238 42.059 -0.031 0.000 0.893 86 L HN 0.163 nan 8.230 nan 0.000 0.442 87 P HA 0.062 nan 4.420 nan 0.000 0.217 87 P C 1.343 178.610 177.300 -0.054 0.000 1.153 87 P CA 1.502 64.581 63.100 -0.035 0.000 0.843 87 P CB 0.096 31.785 31.700 -0.019 0.000 0.794 88 A N -0.391 122.378 122.820 -0.084 0.000 2.275 88 A HA 0.121 4.441 4.320 0.000 0.000 0.212 88 A C 0.665 178.184 177.584 -0.109 0.000 1.201 88 A CA -0.230 51.743 52.037 -0.106 0.000 0.843 88 A CB -0.912 17.998 19.000 -0.150 0.000 0.873 88 A HN 0.124 nan 8.150 nan 0.000 0.492 89 L N -0.278 120.889 121.223 -0.094 0.000 4.639 89 L HA -0.298 4.042 4.340 0.000 0.000 0.580 89 L C 1.134 177.952 176.870 -0.086 0.000 0.983 89 L CA 1.770 56.560 54.840 -0.083 0.000 0.510 89 L CB -1.482 40.546 42.059 -0.051 0.000 0.381 89 L HN 1.205 nan 8.230 nan 0.000 1.152 90 G N 4.205 112.945 108.800 -0.099 0.000 2.574 90 G HA2 -0.428 3.532 3.960 0.000 0.000 0.301 90 G HA3 -0.428 3.532 3.960 0.000 0.000 0.301 90 G C 0.446 175.283 174.900 -0.106 0.000 1.166 90 G CA 0.916 45.975 45.100 -0.068 0.000 0.971 90 G HN 1.474 nan 8.290 nan 0.000 0.542 91 N N 1.984 120.646 118.700 -0.065 0.000 2.065 91 N HA 0.245 4.985 4.740 0.000 0.000 0.215 91 N C 0.189 175.594 175.510 -0.175 0.000 1.319 91 N CA 1.477 54.479 53.050 -0.081 0.000 0.876 91 N CB -0.020 38.437 38.487 -0.050 0.000 1.041 91 N HN 1.219 nan 8.380 nan 0.000 0.448 92 E N -2.808 117.270 120.200 -0.204 0.000 2.393 92 E HA 0.370 4.720 4.350 0.000 0.000 0.278 92 E C -1.293 175.127 176.600 -0.299 0.000 1.171 92 E CA -1.084 55.126 56.400 -0.317 0.000 0.904 92 E CB 0.803 30.184 29.700 -0.532 0.000 1.309 92 E HN 0.703 nan 8.360 nan 0.000 0.423 93 C N -0.458 118.662 119.300 -0.298 0.000 3.525 93 C HA 0.183 4.643 4.460 0.000 0.000 0.115 93 C C -1.534 173.344 174.990 -0.187 0.000 2.926 93 C CA 0.830 59.758 59.018 -0.149 0.000 0.832 93 C CB -0.112 27.602 27.740 -0.043 0.000 2.029 93 C HN 0.740 nan 8.230 nan 0.000 0.587 94 P HA 0.001 nan 4.420 nan 0.000 0.216 94 P C -1.980 174.995 177.300 -0.542 0.000 1.150 94 P CA 2.538 65.355 63.100 -0.471 0.000 0.837 94 P CB -0.614 30.670 31.700 -0.694 0.000 0.786 95 P HA -0.075 nan 4.420 nan 0.000 0.222 95 P C 1.476 178.563 177.300 -0.355 0.000 1.147 95 P CA 1.560 64.492 63.100 -0.280 0.000 0.790 95 P CB -0.355 31.241 31.700 -0.172 0.000 0.780 96 S N -0.328 115.183 115.700 -0.314 0.000 2.357 96 S HA -0.108 4.362 4.470 0.000 0.000 0.221 96 S C 1.629 176.151 174.600 -0.131 0.000 1.031 96 S CA 0.942 59.000 58.200 -0.237 0.000 0.982 96 S CB -0.769 62.166 63.200 -0.440 0.000 0.853 96 S HN 0.269 nan 8.310 nan 0.000 0.458 97 E N 1.400 121.535 120.200 -0.108 0.000 2.396 97 E HA -0.067 4.283 4.350 0.000 0.000 0.200 97 E C 0.982 177.494 176.600 -0.146 0.000 1.023 97 E CA 0.572 56.950 56.400 -0.037 0.000 0.857 97 E CB -0.316 29.342 29.700 -0.070 0.000 0.775 97 E HN 0.499 nan 8.360 nan 0.000 0.525 98 M N 0.058 119.442 119.600 -0.361 0.000 2.752 98 M HA 0.043 4.523 4.480 0.000 0.000 0.214 98 M C 0.345 176.324 176.300 -0.535 0.000 1.123 98 M CA 0.620 55.649 55.300 -0.452 0.000 1.017 98 M CB -0.574 31.714 32.600 -0.519 0.000 1.785 98 M HN -0.003 nan 8.290 nan 0.000 0.499 99 F N -0.242 119.750 119.950 0.070 0.000 2.007 99 F HA 0.343 4.870 4.527 0.000 0.000 0.214 99 F C 0.670 176.540 175.800 0.116 0.000 1.245 99 F CA -0.375 57.680 58.000 0.090 0.000 1.293 99 F CB -0.114 38.943 39.000 0.095 0.000 1.849 99 F HN -0.111 nan 8.300 nan 0.000 0.222 100 E N 1.140 121.602 120.200 0.438 0.000 2.343 100 E HA 0.586 4.936 4.350 0.000 0.000 0.270 100 E C -1.590 175.173 176.600 0.272 0.000 0.895 100 E CA -0.604 56.028 56.400 0.387 0.000 0.767 100 E CB 2.932 32.985 29.700 0.587 0.000 1.248 100 E HN 0.152 nan 8.360 nan 0.000 0.440 101 L N 2.644 123.886 121.223 0.031 0.000 3.111 101 L HA 0.264 4.604 4.340 0.000 0.000 0.259 101 L C -3.025 173.720 176.870 -0.209 0.000 0.946 101 L CA -0.935 53.845 54.840 -0.100 0.000 1.119 101 L CB 2.391 44.554 42.059 0.173 0.000 1.698 101 L HN 0.352 nan 8.230 nan 0.000 0.540 102 P HA 0.390 nan 4.420 nan 0.000 0.306 102 P C -0.772 176.262 177.300 -0.442 0.000 1.415 102 P CA -0.263 62.544 63.100 -0.488 0.000 0.959 102 P CB 1.605 32.737 31.700 -0.946 0.000 1.003 103 T N 0.649 114.839 114.554 -0.606 0.000 2.817 103 T HA 0.424 4.775 4.350 0.000 0.000 0.293 103 T C 0.008 174.542 174.700 -0.276 0.000 0.964 103 T CA -0.730 61.014 62.100 -0.595 0.000 1.085 103 T CB 0.816 69.108 68.868 -0.960 0.000 0.921 103 T HN 0.212 nan 8.240 nan 0.000 0.502 104 K N 2.791 123.109 120.400 -0.136 0.000 2.464 104 K HA 0.499 4.819 4.320 0.000 0.000 0.252 104 K C -0.781 175.915 176.600 0.160 0.000 1.000 104 K CA -0.784 55.542 56.287 0.066 0.000 0.951 104 K CB 1.657 34.217 32.500 0.101 0.000 1.183 104 K HN 0.448 nan 8.250 nan 0.000 0.445 105 V N 4.062 124.094 119.914 0.196 0.000 2.649 105 V HA 0.102 4.222 4.120 0.000 0.000 0.292 105 V C 1.017 177.424 176.094 0.522 0.000 1.055 105 V CA -0.263 62.181 62.300 0.240 0.000 1.023 105 V CB 0.311 32.198 31.823 0.106 0.000 0.992 105 V HN 0.619 nan 8.190 nan 0.000 0.480 106 F N 2.793 122.817 119.950 0.123 0.000 2.074 106 F HA -0.109 4.418 4.527 0.000 0.000 0.293 106 F C 2.313 178.136 175.800 0.040 0.000 1.116 106 F CA 1.647 59.741 58.000 0.157 0.000 1.212 106 F CB -0.790 38.230 39.000 0.034 0.000 0.998 106 F HN 0.545 nan 8.300 nan 0.000 0.471 107 M N 0.804 120.520 119.600 0.194 0.000 2.146 107 M HA -0.211 4.269 4.480 0.000 0.000 0.256 107 M C 0.701 177.007 176.300 0.009 0.000 1.075 107 M CA 1.375 56.688 55.300 0.022 0.000 1.082 107 M CB -1.314 31.257 32.600 -0.048 0.000 1.355 107 M HN 0.090 nan 8.290 nan 0.000 0.402 108 L N 4.338 125.594 121.223 0.056 0.000 2.700 108 L HA -0.045 4.295 4.340 0.000 0.000 0.272 108 L C 0.480 177.326 176.870 -0.041 0.000 1.176 108 L CA 0.658 55.514 54.840 0.027 0.000 0.961 108 L CB -0.052 42.050 42.059 0.071 0.000 1.249 108 L HN 0.415 nan 8.230 nan 0.000 0.487 109 K N 3.407 123.777 120.400 -0.050 0.000 2.189 109 K HA -0.093 4.227 4.320 0.000 0.000 0.242 109 K C -0.594 175.922 176.600 -0.139 0.000 1.381 109 K CA 1.041 57.281 56.287 -0.078 0.000 1.357 109 K CB -1.201 31.268 32.500 -0.051 0.000 0.735 109 K HN 0.804 nan 8.250 nan 0.000 0.517 110 D N -0.012 120.271 120.400 -0.196 0.000 2.720 110 D HA 0.248 4.888 4.640 0.000 0.000 0.230 110 D C -0.832 175.256 176.300 -0.353 0.000 1.057 110 D CA -0.332 53.484 54.000 -0.306 0.000 0.793 110 D CB 0.261 40.783 40.800 -0.465 0.000 2.805 110 D HN 0.162 nan 8.370 nan 0.000 0.464 111 A N 2.769 125.449 122.820 -0.235 0.000 2.571 111 A HA 0.441 4.761 4.320 0.000 0.000 0.274 111 A C 0.708 178.251 177.584 -0.069 0.000 1.196 111 A CA 0.746 52.697 52.037 -0.144 0.000 0.957 111 A CB 0.064 19.020 19.000 -0.074 0.000 1.150 111 A HN 0.686 nan 8.150 nan 0.000 0.539 112 D N -2.778 117.535 120.400 -0.145 0.000 1.638 112 D HA -0.107 4.533 4.640 0.000 0.000 0.722 112 D C 0.900 177.103 176.300 -0.161 0.000 0.662 112 D CA 0.952 54.896 54.000 -0.093 0.000 1.220 112 D CB -0.897 39.917 40.800 0.023 0.000 1.303 112 D HN 0.013 nan 8.370 nan 0.000 0.452 113 V N 1.421 121.219 119.914 -0.192 0.000 2.909 113 V HA -0.175 3.945 4.120 0.000 0.000 0.265 113 V C 0.611 176.633 176.094 -0.119 0.000 1.128 113 V CA 1.410 63.619 62.300 -0.153 0.000 1.149 113 V CB -1.898 29.830 31.823 -0.157 0.000 0.725 113 V HN 0.318 nan 8.190 nan 0.000 0.511 114 H N 1.949 120.979 119.070 -0.067 0.000 3.412 114 H HA 0.273 4.829 4.556 0.000 0.000 0.240 114 H C 0.590 175.916 175.328 -0.003 0.000 1.213 114 H CA 0.198 56.227 56.048 -0.031 0.000 1.497 114 H CB -0.251 29.476 29.762 -0.058 0.000 1.619 114 H HN 0.720 nan 8.280 nan 0.000 0.508 115 E N 2.689 122.980 120.200 0.151 0.000 2.372 115 E HA 0.207 4.557 4.350 0.000 0.000 0.279 115 E C -1.680 175.088 176.600 0.279 0.000 0.946 115 E CA -1.210 55.291 56.400 0.169 0.000 0.769 115 E CB 1.542 31.285 29.700 0.073 0.000 1.230 115 E HN 0.318 nan 8.360 nan 0.000 0.442 116 W N 3.015 124.371 121.300 0.093 0.000 2.702 116 W HA 0.402 5.062 4.660 0.000 0.000 0.331 116 W C -1.448 175.147 176.519 0.128 0.000 1.049 116 W CA -0.918 56.509 57.345 0.136 0.000 1.230 116 W CB 1.861 31.431 29.460 0.184 0.000 1.408 116 W HN 0.706 nan 8.180 nan 0.000 0.492 117 Q N 6.557 126.539 119.800 0.303 0.000 2.320 117 Q HA 0.489 4.829 4.340 0.000 0.000 0.268 117 Q C -1.582 174.375 176.000 -0.070 0.000 1.023 117 Q CA -0.480 55.307 55.803 -0.027 0.000 0.744 117 Q CB 1.115 29.865 28.738 0.020 0.000 1.246 117 Q HN 0.375 nan 8.270 nan 0.000 0.462 118 F N 0.567 120.295 119.950 -0.371 0.000 2.629 118 F HA 0.576 5.103 4.527 0.000 0.000 0.316 118 F C -1.080 174.605 175.800 -0.192 0.000 1.081 118 F CA -1.259 56.553 58.000 -0.312 0.000 0.954 118 F CB 1.271 39.920 39.000 -0.585 0.000 1.337 118 F HN 0.329 nan 8.300 nan 0.000 0.474 119 N N 1.633 120.368 118.700 0.059 0.000 2.469 119 N HA 0.095 4.835 4.740 0.000 0.000 0.253 119 N C -1.550 174.060 175.510 0.165 0.000 0.970 119 N CA -0.382 52.661 53.050 -0.011 0.000 0.940 119 N CB 0.695 39.171 38.487 -0.019 0.000 1.128 119 N HN 0.850 nan 8.380 nan 0.000 0.503 120 Y N 4.207 124.535 120.300 0.048 0.000 2.601 120 Y HA 0.257 4.807 4.550 0.000 0.000 0.350 120 Y C 1.129 177.048 175.900 0.031 0.000 1.230 120 Y CA 1.266 59.484 58.100 0.197 0.000 1.733 120 Y CB -0.448 38.148 38.460 0.226 0.000 1.497 120 Y HN 0.765 nan 8.280 nan 0.000 0.472 121 G N 3.133 111.906 108.800 -0.046 0.000 3.859 121 G HA2 -0.179 3.781 3.960 0.000 0.000 0.198 121 G HA3 -0.179 3.781 3.960 0.000 0.000 0.198 121 G C 1.029 175.922 174.900 -0.011 0.000 0.972 121 G CA 0.050 45.112 45.100 -0.065 0.000 0.882 121 G HN 0.405 nan 8.290 nan 0.000 0.364 122 E N 0.177 120.394 120.200 0.029 0.000 2.152 122 E HA 0.125 4.475 4.350 0.000 0.000 0.192 122 E C 2.276 178.906 176.600 0.050 0.000 0.983 122 E CA 0.799 57.226 56.400 0.045 0.000 0.818 122 E CB 0.043 29.778 29.700 0.059 0.000 0.758 122 E HN 0.508 nan 8.360 nan 0.000 0.467 123 L N -0.390 120.876 121.223 0.071 0.000 2.357 123 L HA -0.003 4.337 4.340 0.000 0.000 0.211 123 L C 2.475 179.362 176.870 0.029 0.000 1.075 123 L CA 1.180 56.063 54.840 0.071 0.000 0.830 123 L CB -0.011 42.152 42.059 0.173 0.000 0.996 123 L HN 0.135 nan 8.230 nan 0.000 0.467 124 T N -4.209 110.310 114.554 -0.058 0.000 3.037 124 T HA 0.161 4.511 4.350 0.000 0.000 0.252 124 T C 1.528 176.373 174.700 0.242 0.000 1.073 124 T CA 0.532 62.623 62.100 -0.016 0.000 1.091 124 T CB 0.360 68.866 68.868 -0.602 0.000 0.935 124 T HN 0.338 nan 8.240 nan 0.000 0.488 125 G N 3.039 111.892 108.800 0.089 0.000 2.225 125 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 125 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 125 G C 0.393 175.333 174.900 0.066 0.000 1.024 125 G CA 0.649 45.861 45.100 0.187 0.000 0.784 125 G HN 1.069 nan 8.290 nan 0.000 0.507 126 H N -2.142 116.785 119.070 -0.240 0.000 3.234 126 H HA 0.430 4.986 4.556 0.000 0.000 0.253 126 H C 1.120 176.208 175.328 -0.400 0.000 1.171 126 H CA 0.384 56.049 56.048 -0.640 0.000 0.990 126 H CB -0.253 28.802 29.762 -1.180 0.000 2.344 126 H HN 1.656 nan 8.280 nan 0.000 0.713 127 G N 1.445 110.066 108.800 -0.298 0.000 2.682 127 G HA2 -0.173 3.787 3.960 0.000 0.000 0.256 127 G HA3 -0.173 3.787 3.960 0.000 0.000 0.256 127 G C -0.947 174.029 174.900 0.127 0.000 1.333 127 G CA 0.164 45.240 45.100 -0.040 0.000 0.904 127 G HN 0.781 nan 8.290 nan 0.000 0.569 128 L N -0.935 120.436 121.223 0.246 0.000 2.592 128 L HA 0.656 4.996 4.340 0.000 0.000 0.258 128 L C 0.176 177.319 176.870 0.454 0.000 0.926 128 L CA 0.019 55.060 54.840 0.336 0.000 0.885 128 L CB 1.432 43.479 42.059 -0.020 0.000 1.380 128 L HN 1.967 nan 8.230 nan 0.000 0.415 129 C N 2.053 121.507 119.300 0.258 0.000 2.889 129 C HA 0.616 5.076 4.460 0.000 0.000 0.307 129 C C 1.494 175.943 174.990 -0.902 0.000 1.251 129 C CA -0.101 58.750 59.018 -0.279 0.000 1.593 129 C CB 1.499 29.109 27.740 -0.216 0.000 2.104 129 C HN 1.010 nan 8.230 nan 0.000 0.476 130 N N 0.497 118.224 118.700 -1.622 0.000 2.037 130 N HA -0.174 4.566 4.740 0.000 0.000 0.196 130 N C 0.156 175.391 175.510 -0.458 0.000 1.034 130 N CA 1.668 53.824 53.050 -1.490 0.000 0.861 130 N CB -0.636 37.175 38.487 -1.128 0.000 1.039 130 N HN 0.851 nan 8.380 nan 0.000 0.427 131 W N 1.992 123.064 121.300 -0.380 0.000 2.565 131 W HA 0.509 5.169 4.660 0.000 0.000 0.325 131 W C 0.239 176.683 176.519 -0.125 0.000 1.408 131 W CA -1.512 55.711 57.345 -0.203 0.000 1.350 131 W CB -1.019 28.347 29.460 -0.156 0.000 1.426 131 W HN 0.182 nan 8.180 nan 0.000 0.538 132 A N 5.066 127.971 122.820 0.142 0.000 2.476 132 A HA 0.177 4.497 4.320 0.000 0.000 0.275 132 A C 0.706 178.347 177.584 0.094 0.000 1.133 132 A CA -0.186 51.918 52.037 0.111 0.000 0.797 132 A CB -0.711 18.345 19.000 0.092 0.000 1.081 132 A HN 0.740 nan 8.150 nan 0.000 0.510 133 N N 0.685 119.450 118.700 0.109 0.000 2.443 133 N HA 0.397 5.137 4.740 0.000 0.000 0.294 133 N C 0.589 176.144 175.510 0.075 0.000 1.289 133 N CA -0.016 53.083 53.050 0.082 0.000 0.966 133 N CB 0.567 39.112 38.487 0.096 0.000 1.122 133 N HN 0.545 nan 8.380 nan 0.000 0.569 134 V N -5.550 114.396 119.914 0.053 0.000 3.612 134 V HA 0.490 4.610 4.120 0.000 0.000 0.268 134 V C 1.786 177.884 176.094 0.005 0.000 1.365 134 V CA 0.413 62.729 62.300 0.026 0.000 1.044 134 V CB -0.811 31.011 31.823 -0.001 0.000 0.820 134 V HN 0.744 nan 8.190 nan 0.000 0.444 135 A N 1.868 124.688 122.820 0.001 0.000 2.015 135 A HA 0.186 4.506 4.320 0.000 0.000 0.219 135 A C 1.447 179.020 177.584 -0.020 0.000 1.163 135 A CA 1.864 53.839 52.037 -0.103 0.000 0.646 135 A CB -0.636 18.201 19.000 -0.273 0.000 0.806 135 A HN 0.931 nan 8.150 nan 0.000 0.448 136 T N -3.228 111.381 114.554 0.090 0.000 2.909 136 T HA 0.601 4.951 4.350 0.000 0.000 0.299 136 T C -1.034 173.723 174.700 0.095 0.000 1.073 136 T CA -0.653 61.480 62.100 0.055 0.000 0.999 136 T CB 1.839 70.786 68.868 0.132 0.000 1.098 136 T HN 0.219 nan 8.240 nan 0.000 0.477 137 Q N 2.069 121.887 119.800 0.030 0.000 2.334 137 Q HA 0.336 4.676 4.340 0.000 0.000 0.249 137 Q C -2.967 173.087 176.000 0.090 0.000 0.909 137 Q CA -1.956 53.901 55.803 0.090 0.000 0.823 137 Q CB 2.567 31.343 28.738 0.063 0.000 1.353 137 Q HN 0.536 nan 8.270 nan 0.000 0.433 138 P HA 0.084 nan 4.420 nan 0.000 0.277 138 P C -0.920 176.486 177.300 0.176 0.000 1.354 138 P CA 0.208 63.498 63.100 0.315 0.000 0.891 138 P CB 0.396 32.347 31.700 0.420 0.000 1.058 139 T N 1.596 116.202 114.554 0.087 0.000 2.876 139 T HA 0.598 4.948 4.350 0.000 0.000 0.289 139 T C -0.445 174.144 174.700 -0.185 0.000 1.014 139 T CA -0.936 61.133 62.100 -0.052 0.000 0.986 139 T CB 1.310 70.086 68.868 -0.153 0.000 1.021 139 T HN -0.023 nan 8.240 nan 0.000 0.458 140 L N 2.582 123.716 121.223 -0.150 0.000 2.307 140 L HA 0.538 4.878 4.340 0.000 0.000 0.284 140 L C -1.143 175.576 176.870 -0.252 0.000 1.023 140 L CA -0.706 54.013 54.840 -0.201 0.000 0.810 140 L CB 0.880 42.833 42.059 -0.177 0.000 1.231 140 L HN 0.666 nan 8.230 nan 0.000 0.423 141 Y N 3.212 123.547 120.300 0.059 0.000 2.331 141 Y HA 0.541 5.091 4.550 0.000 0.000 0.338 141 Y C -0.482 175.492 175.900 0.123 0.000 0.992 141 Y CA -0.658 57.558 58.100 0.193 0.000 1.121 141 Y CB 1.007 39.584 38.460 0.196 0.000 1.184 141 Y HN 0.294 nan 8.280 nan 0.000 0.469 142 F N 4.983 125.186 119.950 0.422 0.000 2.436 142 F HA 0.618 5.145 4.527 0.000 0.000 0.340 142 F C -0.494 175.439 175.800 0.222 0.000 1.113 142 F CA -1.039 57.084 58.000 0.205 0.000 1.022 142 F CB 1.026 39.992 39.000 -0.056 0.000 1.128 142 F HN 0.339 nan 8.300 nan 0.000 0.466 143 F N 0.225 120.253 119.950 0.132 0.000 2.668 143 F HA 0.757 5.284 4.527 0.000 0.000 0.309 143 F C -1.613 174.189 175.800 0.005 0.000 1.117 143 F CA -1.849 56.175 58.000 0.041 0.000 0.951 143 F CB 0.166 39.205 39.000 0.065 0.000 1.323 143 F HN 0.079 nan 8.300 nan 0.000 0.451 144 V N 1.922 121.863 119.914 0.045 0.000 2.555 144 V HA 0.514 4.634 4.120 0.000 0.000 0.286 144 V C 0.703 176.765 176.094 -0.053 0.000 1.044 144 V CA 0.484 62.748 62.300 -0.060 0.000 1.026 144 V CB 0.560 32.374 31.823 -0.016 0.000 0.981 144 V HN 1.131 nan 8.190 nan 0.000 0.480 145 A N 3.384 126.096 122.820 -0.179 0.000 2.469 145 A HA 0.408 4.728 4.320 0.000 0.000 0.245 145 A C 0.951 178.469 177.584 -0.111 0.000 1.221 145 A CA 0.178 52.133 52.037 -0.137 0.000 0.946 145 A CB 0.358 19.181 19.000 -0.293 0.000 1.049 145 A HN 0.669 nan 8.150 nan 0.000 0.529 146 S N -1.172 114.460 115.700 -0.114 0.000 2.687 146 S HA 0.554 5.024 4.470 0.000 0.000 0.283 146 S C 1.064 175.620 174.600 -0.073 0.000 1.170 146 S CA 0.400 58.536 58.200 -0.107 0.000 1.008 146 S CB 1.269 64.390 63.200 -0.132 0.000 1.026 146 S HN 0.302 nan 8.310 nan 0.000 0.541 147 T N 2.152 116.665 114.554 -0.069 0.000 3.138 147 T HA 0.155 4.505 4.350 0.000 0.000 0.245 147 T C -0.003 174.676 174.700 -0.035 0.000 0.982 147 T CA -0.016 62.055 62.100 -0.048 0.000 1.134 147 T CB -0.375 68.462 68.868 -0.052 0.000 1.032 147 T HN 0.663 nan 8.240 nan 0.000 0.442 148 N N 3.750 122.430 118.700 -0.033 0.000 3.322 148 N HA 0.204 4.944 4.740 0.000 0.000 0.290 148 N C 0.189 175.706 175.510 0.012 0.000 1.297 148 N CA -0.409 52.637 53.050 -0.006 0.000 1.167 148 N CB 0.218 38.712 38.487 0.012 0.000 1.434 148 N HN 0.490 nan 8.380 nan 0.000 0.526 149 Q N -0.837 118.963 119.800 -0.001 0.000 2.162 149 Q HA 0.487 4.827 4.340 0.000 0.000 0.197 149 Q C -0.280 175.747 176.000 0.044 0.000 1.013 149 Q CA -0.749 55.057 55.803 0.005 0.000 1.040 149 Q CB 0.559 29.280 28.738 -0.029 0.000 1.114 149 Q HN 0.025 nan 8.270 nan 0.000 0.547 150 V N 0.592 120.542 119.914 0.060 0.000 2.630 150 V HA 0.237 4.357 4.120 0.000 0.000 0.305 150 V C -0.134 176.005 176.094 0.074 0.000 1.046 150 V CA -0.653 61.699 62.300 0.087 0.000 0.934 150 V CB 1.816 33.717 31.823 0.129 0.000 1.003 150 V HN 0.799 nan 8.190 nan 0.000 0.451 151 T N 6.052 120.649 114.554 0.070 0.000 2.752 151 T HA 0.271 4.621 4.350 0.000 0.000 0.295 151 T C 0.157 174.908 174.700 0.085 0.000 0.923 151 T CA -0.120 62.023 62.100 0.072 0.000 1.112 151 T CB 0.123 69.024 68.868 0.056 0.000 0.884 151 T HN 0.404 nan 8.240 nan 0.000 0.525 152 M N 2.423 122.088 119.600 0.108 0.000 2.198 152 M HA 0.366 4.846 4.480 0.000 0.000 0.315 152 M C 1.511 177.874 176.300 0.104 0.000 1.134 152 M CA -0.349 55.019 55.300 0.113 0.000 1.171 152 M CB 0.262 32.965 32.600 0.171 0.000 1.413 152 M HN 0.679 nan 8.290 nan 0.000 0.467 153 A N 1.299 124.173 122.820 0.090 0.000 2.067 153 A HA 0.441 4.761 4.320 0.000 0.000 0.219 153 A C 0.704 178.342 177.584 0.090 0.000 1.158 153 A CA 1.541 53.624 52.037 0.077 0.000 0.661 153 A CB -0.540 18.496 19.000 0.061 0.000 0.801 153 A HN 0.933 nan 8.150 nan 0.000 0.452 154 A N -1.127 121.769 122.820 0.128 0.000 2.586 154 A HA 0.511 4.831 4.320 0.000 0.000 0.291 154 A C -1.959 175.744 177.584 0.198 0.000 1.062 154 A CA -0.744 51.373 52.037 0.132 0.000 0.666 154 A CB 0.275 19.340 19.000 0.109 0.000 1.281 154 A HN 0.014 nan 8.150 nan 0.000 0.421 155 D N 3.354 123.841 120.400 0.145 0.000 2.356 155 D HA 0.207 4.847 4.640 0.000 0.000 0.272 155 D C 0.152 176.539 176.300 0.146 0.000 1.337 155 D CA 0.550 54.620 54.000 0.116 0.000 0.970 155 D CB 0.061 40.883 40.800 0.036 0.000 1.092 155 D HN 0.487 nan 8.370 nan 0.000 0.516 156 W N 2.509 123.851 121.300 0.071 0.000 2.266 156 W HA 0.279 4.939 4.660 0.000 0.000 0.317 156 W C 0.246 176.808 176.519 0.072 0.000 1.310 156 W CA -1.127 56.261 57.345 0.072 0.000 1.207 156 W CB -0.127 29.388 29.460 0.092 0.000 1.199 156 W HN 0.246 nan 8.180 nan 0.000 0.544 157 Q N 3.282 123.156 119.800 0.124 0.000 2.364 157 Q HA 0.321 4.661 4.340 0.000 0.000 0.267 157 Q C -1.066 174.922 176.000 -0.021 0.000 0.999 157 Q CA 0.199 55.987 55.803 -0.025 0.000 0.886 157 Q CB 1.170 29.915 28.738 0.012 0.000 1.243 157 Q HN 0.629 nan 8.270 nan 0.000 0.415 158 C N 5.694 124.840 119.300 -0.256 0.000 2.535 158 C HA 0.682 5.142 4.460 0.000 0.000 0.319 158 C C -1.069 173.603 174.990 -0.530 0.000 1.171 158 C CA -0.687 58.147 59.018 -0.306 0.000 1.394 158 C CB 0.249 27.694 27.740 -0.492 0.000 1.990 158 C HN 0.946 nan 8.230 nan 0.000 0.466 159 I N 5.882 126.282 120.570 -0.283 0.000 2.433 159 I HA 0.528 4.698 4.170 0.000 0.000 0.292 159 I C -0.553 175.488 176.117 -0.126 0.000 1.001 159 I CA -0.589 60.563 61.300 -0.246 0.000 1.119 159 I CB 2.075 40.012 38.000 -0.104 0.000 1.289 159 I HN 0.398 nan 8.210 nan 0.000 0.438 160 V N 4.520 124.335 119.914 -0.165 0.000 2.417 160 V HA 0.461 4.581 4.120 0.000 0.000 0.291 160 V C -0.093 176.068 176.094 0.112 0.000 1.024 160 V CA -0.444 61.837 62.300 -0.031 0.000 0.861 160 V CB 1.683 33.461 31.823 -0.075 0.000 0.985 160 V HN 0.719 nan 8.190 nan 0.000 0.436 161 T N 6.077 120.694 114.554 0.104 0.000 2.792 161 T HA 0.590 4.940 4.350 0.000 0.000 0.280 161 T C -0.378 174.205 174.700 -0.195 0.000 0.990 161 T CA -0.305 61.796 62.100 0.002 0.000 0.960 161 T CB 1.501 70.454 68.868 0.141 0.000 0.939 161 T HN 0.655 nan 8.240 nan 0.000 0.439 162 M N 3.374 122.777 119.600 -0.328 0.000 2.478 162 M HA 0.467 4.947 4.480 0.000 0.000 0.327 162 M C -1.089 174.795 176.300 -0.694 0.000 1.187 162 M CA -0.458 54.602 55.300 -0.400 0.000 1.022 162 M CB 1.035 33.455 32.600 -0.301 0.000 1.629 162 M HN 0.637 nan 8.290 nan 0.000 0.461 163 H N 2.354 121.378 119.070 -0.077 0.000 2.771 163 H HA 0.591 5.147 4.556 0.000 0.000 0.361 163 H C -1.364 173.896 175.328 -0.113 0.000 1.108 163 H CA -0.769 55.238 56.048 -0.068 0.000 1.201 163 H CB 1.565 31.296 29.762 -0.052 0.000 1.681 163 H HN 0.489 nan 8.280 nan 0.000 0.534 164 V N 0.875 120.703 119.914 -0.144 0.000 3.204 164 V HA 0.291 4.411 4.120 0.000 0.000 0.316 164 V C -0.238 175.629 176.094 -0.379 0.000 1.160 164 V CA -0.794 61.278 62.300 -0.379 0.000 1.044 164 V CB 2.289 33.736 31.823 -0.627 0.000 1.136 164 V HN 0.852 nan 8.190 nan 0.000 0.455 165 D N -0.272 119.864 120.400 -0.439 0.000 2.978 165 D HA 0.298 4.938 4.640 0.000 0.000 0.268 165 D C 1.125 177.220 176.300 -0.341 0.000 1.252 165 D CA -0.299 53.524 54.000 -0.294 0.000 0.771 165 D CB 0.357 41.026 40.800 -0.218 0.000 1.361 165 D HN 0.365 nan 8.370 nan 0.000 0.558 166 M N 1.045 120.421 119.600 -0.374 0.000 2.152 166 M HA -0.089 4.391 4.480 0.000 0.000 0.251 166 M C 1.437 177.603 176.300 -0.222 0.000 1.080 166 M CA 2.376 57.475 55.300 -0.335 0.000 1.079 166 M CB -1.651 30.822 32.600 -0.211 0.000 1.317 166 M HN 0.614 nan 8.290 nan 0.000 0.404 167 G N 0.174 108.885 108.800 -0.148 0.000 2.828 167 G HA2 -0.158 3.802 3.960 0.000 0.000 0.463 167 G HA3 -0.158 3.802 3.960 0.000 0.000 0.463 167 G C -2.614 172.248 174.900 -0.063 0.000 1.394 167 G CA -0.469 44.569 45.100 -0.103 0.000 0.862 167 G HN 0.313 nan 8.290 nan 0.000 0.540 168 P HA 0.420 nan 4.420 nan 0.000 0.273 168 P C 0.402 177.692 177.300 -0.017 0.000 1.250 168 P CA -0.294 62.792 63.100 -0.024 0.000 0.793 168 P CB 0.620 32.308 31.700 -0.021 0.000 1.011 169 V N 2.128 122.039 119.914 -0.006 0.000 2.572 169 V HA 0.025 4.145 4.120 0.000 0.000 0.291 169 V C 0.966 177.059 176.094 -0.002 0.000 1.039 169 V CA -0.035 62.265 62.300 0.001 0.000 1.055 169 V CB -0.353 31.468 31.823 -0.004 0.000 0.969 169 V HN 0.362 nan 8.190 nan 0.000 0.482 170 I N 2.034 122.607 120.570 0.005 0.000 2.385 170 I HA 0.455 4.625 4.170 0.000 0.000 0.294 170 I C 1.034 177.154 176.117 0.004 0.000 0.988 170 I CA -0.508 60.794 61.300 0.002 0.000 1.265 170 I CB 1.343 39.345 38.000 0.003 0.000 1.388 170 I HN 0.717 nan 8.210 nan 0.000 0.480 171 D N 4.982 125.383 120.400 0.001 0.000 2.348 171 D HA -0.008 4.632 4.640 0.000 0.000 0.211 171 D C 0.424 176.727 176.300 0.006 0.000 0.998 171 D CA 0.193 54.193 54.000 0.001 0.000 0.873 171 D CB 0.287 41.088 40.800 0.001 0.000 0.925 171 D HN 0.628 nan 8.370 nan 0.000 0.524 172 R N -0.941 119.561 120.500 0.004 0.000 2.832 172 R HA 0.382 4.722 4.340 0.000 0.000 0.271 172 R C 0.086 176.402 176.300 0.026 0.000 0.996 172 R CA -0.870 55.229 56.100 -0.002 0.000 0.977 172 R CB 1.214 31.495 30.300 -0.031 0.000 1.168 172 R HN -0.087 nan 8.270 nan 0.000 0.482 173 F N 0.874 120.731 119.950 -0.155 0.000 2.208 173 F HA 0.215 4.742 4.527 0.000 0.000 0.282 173 F C 0.269 175.926 175.800 -0.239 0.000 1.071 173 F CA 0.740 58.632 58.000 -0.180 0.000 1.228 173 F CB 0.336 39.189 39.000 -0.246 0.000 1.088 173 F HN 0.286 nan 8.300 nan 0.000 0.512 174 E N 3.053 122.867 120.200 -0.643 0.000 2.257 174 E HA 0.167 4.517 4.350 0.000 0.000 0.278 174 E C 0.176 176.565 176.600 -0.351 0.000 1.049 174 E CA 0.037 55.921 56.400 -0.860 0.000 0.876 174 E CB 1.121 30.164 29.700 -1.094 0.000 1.035 174 E HN 0.394 nan 8.360 nan 0.000 0.419 175 L N 1.916 123.028 121.223 -0.185 0.000 2.946 175 L HA 0.179 4.519 4.340 0.000 0.000 0.189 175 L C 0.937 177.951 176.870 0.241 0.000 1.249 175 L CA -0.859 53.993 54.840 0.020 0.000 1.098 175 L CB 0.041 42.106 42.059 0.010 0.000 2.064 175 L HN 0.333 nan 8.230 nan 0.000 0.522 176 N N 1.270 120.078 118.700 0.181 0.000 2.454 176 N HA 0.104 4.844 4.740 0.000 0.000 0.260 176 N C -2.300 173.307 175.510 0.162 0.000 1.218 176 N CA -0.881 52.274 53.050 0.176 0.000 0.904 176 N CB 0.056 38.594 38.487 0.084 0.000 1.065 176 N HN 0.261 nan 8.380 nan 0.000 0.462 177 P HA 0.004 nan 4.420 nan 0.000 0.265 177 P C 0.356 177.462 177.300 -0.323 0.000 1.193 177 P CA 0.020 62.671 63.100 -0.748 0.000 0.765 177 P CB 0.394 31.597 31.700 -0.828 0.000 0.823 178 T N -0.779 113.611 114.554 -0.273 0.000 3.160 178 T HA 0.197 4.547 4.350 0.000 0.000 0.257 178 T C 0.914 175.672 174.700 0.096 0.000 1.147 178 T CA 0.251 62.335 62.100 -0.026 0.000 1.064 178 T CB -0.220 68.648 68.868 -0.001 0.000 0.949 178 T HN 0.356 nan 8.240 nan 0.000 0.526 179 M N 1.214 120.848 119.600 0.056 0.000 2.724 179 M HA 0.274 4.754 4.480 0.000 0.000 0.280 179 M C -1.576 174.836 176.300 0.188 0.000 1.090 179 M CA -0.310 55.090 55.300 0.167 0.000 0.838 179 M CB 2.003 34.762 32.600 0.264 0.000 1.729 179 M HN 0.264 nan 8.290 nan 0.000 0.530 180 T N -1.928 112.734 114.554 0.179 0.000 2.930 180 T HA 0.416 4.766 4.350 0.000 0.000 0.290 180 T C 0.912 175.794 174.700 0.304 0.000 1.052 180 T CA -0.693 61.533 62.100 0.211 0.000 1.017 180 T CB 2.069 70.997 68.868 0.099 0.000 1.137 180 T HN 0.846 nan 8.240 nan 0.000 0.511 181 W N 1.464 122.891 121.300 0.211 0.000 2.292 181 W HA -0.051 4.609 4.660 0.000 0.000 0.330 181 W C -1.910 174.665 176.519 0.093 0.000 1.264 181 W CA 0.848 58.315 57.345 0.204 0.000 1.235 181 W CB -1.279 28.289 29.460 0.180 0.000 1.164 181 W HN 0.434 nan 8.180 nan 0.000 0.461 182 P HA -0.009 nan 4.420 nan 0.000 0.264 182 P C -0.357 176.651 177.300 -0.486 0.000 1.229 182 P CA 0.372 63.090 63.100 -0.636 0.000 0.780 182 P CB -0.239 31.309 31.700 -0.253 0.000 0.808 183 I N 0.550 120.732 120.570 -0.648 0.000 2.671 183 I HA 0.105 4.275 4.170 0.000 0.000 0.285 183 I C 0.060 176.028 176.117 -0.249 0.000 1.148 183 I CA 0.262 61.318 61.300 -0.407 0.000 1.386 183 I CB 0.066 37.804 38.000 -0.435 0.000 1.406 183 I HN 0.119 nan 8.210 nan 0.000 0.540 184 Q N 6.855 126.561 119.800 -0.156 0.000 2.400 184 Q HA 0.548 4.888 4.340 0.000 0.000 0.255 184 Q C -1.030 174.935 176.000 -0.059 0.000 1.008 184 Q CA -0.347 55.400 55.803 -0.093 0.000 0.841 184 Q CB 1.263 29.966 28.738 -0.058 0.000 1.220 184 Q HN 0.814 nan 8.270 nan 0.000 0.474 185 L N 2.102 123.286 121.223 -0.064 0.000 2.375 185 L HA 0.564 4.904 4.340 0.000 0.000 0.271 185 L C 1.047 177.897 176.870 -0.034 0.000 1.107 185 L CA -0.272 54.543 54.840 -0.042 0.000 0.806 185 L CB 1.177 43.199 42.059 -0.062 0.000 1.146 185 L HN 0.762 nan 8.230 nan 0.000 0.447 186 G N 0.678 109.468 108.800 -0.017 0.000 3.372 186 G HA2 0.045 4.005 3.960 0.000 0.000 0.178 186 G HA3 0.045 4.005 3.960 0.000 0.000 0.178 186 G C 0.345 175.195 174.900 -0.084 0.000 1.817 186 G CA 0.018 45.099 45.100 -0.032 0.000 0.996 186 G HN 0.683 nan 8.290 nan 0.000 0.559 187 D N -0.302 120.051 120.400 -0.078 0.000 2.423 187 D HA 0.124 4.764 4.640 0.000 0.000 0.208 187 D C 0.303 176.512 176.300 -0.153 0.000 1.068 187 D CA 0.991 54.928 54.000 -0.105 0.000 0.860 187 D CB 0.810 41.577 40.800 -0.056 0.000 0.992 187 D HN 0.385 nan 8.370 nan 0.000 0.504 188 T N -1.017 113.461 114.554 -0.126 0.000 3.293 188 T HA 0.387 4.737 4.350 0.000 0.000 0.320 188 T C -1.037 173.639 174.700 -0.040 0.000 0.995 188 T CA -0.843 61.181 62.100 -0.127 0.000 1.041 188 T CB 1.044 69.881 68.868 -0.052 0.000 1.058 188 T HN -0.116 nan 8.240 nan 0.000 0.453 189 F N 3.315 123.139 119.950 -0.209 0.000 2.421 189 F HA 0.733 5.260 4.527 0.000 0.000 0.337 189 F C 0.118 176.035 175.800 0.194 0.000 1.105 189 F CA -1.209 56.812 58.000 0.036 0.000 1.049 189 F CB 1.217 40.326 39.000 0.182 0.000 1.139 189 F HN 0.885 nan 8.300 nan 0.000 0.479 190 A N 8.109 130.389 122.820 -0.900 0.000 2.666 190 A HA 0.379 4.699 4.320 0.000 0.000 0.312 190 A C 0.147 177.312 177.584 -0.699 0.000 1.471 190 A CA -0.585 51.103 52.037 -0.582 0.000 1.134 190 A CB -1.340 17.469 19.000 -0.319 0.000 1.129 190 A HN 0.735 nan 8.150 nan 0.000 0.539 191 I N 0.236 120.628 120.570 -0.297 0.000 2.212 191 I HA 0.168 4.338 4.170 0.000 0.000 0.285 191 I C -0.204 175.816 176.117 -0.162 0.000 1.116 191 I CA -0.518 60.709 61.300 -0.122 0.000 1.644 191 I CB -0.371 37.645 38.000 0.025 0.000 1.485 191 I HN 0.369 nan 8.210 nan 0.000 0.728 192 D N 4.762 125.072 120.400 -0.149 0.000 2.357 192 D HA 0.123 4.763 4.640 0.000 0.000 0.265 192 D C -0.229 176.009 176.300 -0.104 0.000 1.334 192 D CA 0.311 54.245 54.000 -0.111 0.000 0.984 192 D CB 0.415 41.206 40.800 -0.015 0.000 1.077 192 D HN 0.514 nan 8.370 nan 0.000 0.514 193 R N 3.670 124.059 120.500 -0.186 0.000 2.548 193 R HA 0.233 4.573 4.340 0.000 0.000 0.280 193 R C -1.449 174.814 176.300 -0.062 0.000 1.061 193 R CA -0.741 55.269 56.100 -0.150 0.000 0.915 193 R CB 0.799 30.942 30.300 -0.263 0.000 1.210 193 R HN 0.273 nan 8.270 nan 0.000 0.442 194 Y N 1.927 122.274 120.300 0.078 0.000 2.335 194 Y HA 0.343 4.893 4.550 0.000 0.000 0.323 194 Y C -0.502 175.399 175.900 0.003 0.000 1.224 194 Y CA 0.087 58.293 58.100 0.177 0.000 1.241 194 Y CB 1.068 39.580 38.460 0.087 0.000 1.235 194 Y HN 0.412 nan 8.280 nan 0.000 0.492 195 Y N 1.024 121.465 120.300 0.235 0.000 2.328 195 Y HA 0.199 4.750 4.550 0.000 0.000 0.336 195 Y C 0.222 176.143 175.900 0.035 0.000 0.960 195 Y CA -1.364 56.786 58.100 0.083 0.000 1.134 195 Y CB 1.204 39.705 38.460 0.069 0.000 1.166 195 Y HN 0.578 nan 8.280 nan 0.000 0.464 196 E N 2.366 122.601 120.200 0.060 0.000 2.812 196 E HA 0.003 4.353 4.350 0.000 0.000 0.276 196 E C -0.106 176.471 176.600 -0.038 0.000 0.946 196 E CA 0.057 56.449 56.400 -0.013 0.000 0.971 196 E CB 0.485 30.152 29.700 -0.054 0.000 0.960 196 E HN 0.799 nan 8.360 nan 0.000 0.479 197 A N 5.378 128.143 122.820 -0.091 0.000 2.550 197 A HA -0.069 4.251 4.320 0.000 0.000 0.263 197 A C 0.001 177.423 177.584 -0.270 0.000 1.065 197 A CA 0.488 52.420 52.037 -0.175 0.000 0.786 197 A CB 0.084 18.992 19.000 -0.153 0.000 0.985 197 A HN 0.381 nan 8.150 nan 0.000 0.518 198 K N 2.444 122.540 120.400 -0.507 0.000 2.118 198 K HA 0.428 4.748 4.320 0.000 0.000 0.264 198 K C -0.007 176.164 176.600 -0.714 0.000 1.000 198 K CA 0.005 55.894 56.287 -0.664 0.000 0.929 198 K CB 1.154 33.030 32.500 -1.039 0.000 1.021 198 K HN 0.836 nan 8.250 nan 0.000 0.463 199 E N 1.320 121.287 120.200 -0.389 0.000 2.343 199 E HA 0.514 4.864 4.350 0.000 0.000 0.270 199 E C -0.760 175.836 176.600 -0.008 0.000 0.895 199 E CA -0.653 55.642 56.400 -0.175 0.000 0.767 199 E CB 2.183 31.826 29.700 -0.095 0.000 1.248 199 E HN 0.335 nan 8.360 nan 0.000 0.440 200 I N 2.313 122.969 120.570 0.143 0.000 2.500 200 I HA 0.333 4.503 4.170 0.000 0.000 0.286 200 I C -0.861 175.360 176.117 0.174 0.000 1.063 200 I CA -0.846 60.559 61.300 0.175 0.000 1.062 200 I CB 1.644 39.796 38.000 0.253 0.000 1.223 200 I HN 0.193 nan 8.210 nan 0.000 0.435 201 K N 5.955 126.421 120.400 0.111 0.000 2.318 201 K HA 0.450 4.770 4.320 0.000 0.000 0.249 201 K C -1.027 175.622 176.600 0.081 0.000 0.942 201 K CA -0.670 55.681 56.287 0.106 0.000 0.808 201 K CB 1.606 34.150 32.500 0.074 0.000 1.189 201 K HN 0.411 nan 8.250 nan 0.000 0.428 202 L N 4.691 125.965 121.223 0.085 0.000 2.623 202 L HA 0.204 4.544 4.340 0.000 0.000 0.281 202 L C -0.509 176.388 176.870 0.045 0.000 1.150 202 L CA 1.600 56.477 54.840 0.062 0.000 0.965 202 L CB -0.806 41.294 42.059 0.067 0.000 1.303 202 L HN 0.951 nan 8.230 nan 0.000 0.467 203 D N 2.865 123.286 120.400 0.036 0.000 4.381 203 D HA -0.050 4.590 4.640 0.000 0.000 0.128 203 D C 0.439 176.752 176.300 0.023 0.000 0.473 203 D CA 0.537 54.553 54.000 0.025 0.000 0.602 203 D CB -0.032 40.782 40.800 0.024 0.000 1.660 203 D HN 0.720 nan 8.370 nan 0.000 0.116 204 G N 1.597 110.411 108.800 0.025 0.000 3.144 204 G HA2 -0.065 3.895 3.960 0.000 0.000 0.247 204 G HA3 -0.065 3.895 3.960 0.000 0.000 0.247 204 G C -0.506 174.409 174.900 0.024 0.000 0.899 204 G CA 0.593 45.705 45.100 0.021 0.000 0.822 204 G HN 0.451 nan 8.290 nan 0.000 0.362 205 S N 1.361 117.080 115.700 0.031 0.000 2.672 205 S HA 0.868 5.338 4.470 0.000 0.000 0.291 205 S C 0.159 174.781 174.600 0.036 0.000 1.145 205 S CA 0.394 58.614 58.200 0.034 0.000 1.013 205 S CB 1.347 64.574 63.200 0.044 0.000 1.017 205 S HN 1.753 nan 8.310 nan 0.000 0.487 206 T N 1.228 115.802 114.554 0.033 0.000 2.885 206 T HA 0.709 5.059 4.350 0.000 0.000 0.285 206 T C 0.031 174.759 174.700 0.048 0.000 1.019 206 T CA -0.665 61.455 62.100 0.034 0.000 1.010 206 T CB 1.348 70.228 68.868 0.021 0.000 1.022 206 T HN 1.028 nan 8.240 nan 0.000 0.466 207 S N 2.518 118.254 115.700 0.060 0.000 3.407 207 S HA -0.119 4.351 4.470 0.000 0.000 0.394 207 S C 0.208 174.847 174.600 0.065 0.000 0.801 207 S CA -0.300 57.948 58.200 0.081 0.000 1.347 207 S CB -1.189 62.061 63.200 0.083 0.000 1.257 207 S HN 0.636 nan 8.310 nan 0.000 0.618 208 M N 4.154 123.793 119.600 0.065 0.000 2.241 208 M HA 0.472 4.952 4.480 0.000 0.000 0.335 208 M C 0.190 176.498 176.300 0.014 0.000 1.122 208 M CA -0.214 55.112 55.300 0.044 0.000 1.164 208 M CB 0.849 33.500 32.600 0.085 0.000 1.459 208 M HN 0.588 nan 8.290 nan 0.000 0.461 209 L N 1.744 122.970 121.223 0.004 0.000 2.528 209 L HA 0.272 4.612 4.340 0.000 0.000 0.267 209 L C -0.683 176.171 176.870 -0.025 0.000 0.961 209 L CA 0.023 54.858 54.840 -0.009 0.000 0.866 209 L CB 1.857 43.937 42.059 0.035 0.000 1.248 209 L HN 0.793 nan 8.230 nan 0.000 0.404 210 S N 5.457 121.107 115.700 -0.084 0.000 3.170 210 S HA 0.215 4.685 4.470 0.000 0.000 0.257 210 S C 0.318 174.845 174.600 -0.122 0.000 1.284 210 S CA -0.600 57.497 58.200 -0.171 0.000 0.973 210 S CB -0.553 62.431 63.200 -0.359 0.000 1.330 210 S HN 0.447 nan 8.310 nan 0.000 0.493 211 I N 5.376 125.942 120.570 -0.007 0.000 3.115 211 I HA 0.057 4.227 4.170 0.000 0.000 0.298 211 I C 0.585 176.702 176.117 0.000 0.000 1.162 211 I CA 0.643 61.954 61.300 0.017 0.000 1.648 211 I CB -0.784 37.258 38.000 0.069 0.000 1.551 211 I HN 0.518 nan 8.210 nan 0.000 0.764 212 S N 5.453 120.979 115.700 -0.291 0.000 2.652 212 S HA 0.381 4.851 4.470 0.000 0.000 0.267 212 S C -0.407 173.755 174.600 -0.730 0.000 1.201 212 S CA -0.124 57.707 58.200 -0.616 0.000 0.996 212 S CB 0.238 62.523 63.200 -1.526 0.000 1.054 212 S HN 0.581 nan 8.310 nan 0.000 0.561 213 Y N 0.566 120.689 120.300 -0.296 0.000 3.380 213 Y HA -0.082 4.468 4.550 0.000 0.000 0.211 213 Y C 0.393 176.383 175.900 0.149 0.000 1.394 213 Y CA 0.486 58.570 58.100 -0.026 0.000 1.479 213 Y CB -2.872 35.411 38.460 -0.294 0.000 1.483 213 Y HN 0.702 nan 8.280 nan 0.000 0.566 214 N N -2.233 116.579 118.700 0.188 0.000 2.628 214 N HA 0.062 4.802 4.740 0.000 0.000 0.235 214 N C -0.222 175.434 175.510 0.243 0.000 1.390 214 N CA -0.380 52.786 53.050 0.195 0.000 1.380 214 N CB -1.114 37.482 38.487 0.181 0.000 1.444 214 N HN 0.089 nan 8.380 nan 0.000 0.573 215 F N 0.923 120.791 119.950 -0.137 0.000 2.780 215 F HA 0.382 4.909 4.527 0.000 0.000 0.299 215 F C 2.240 177.839 175.800 -0.335 0.000 1.146 215 F CA 0.074 57.903 58.000 -0.287 0.000 1.428 215 F CB -0.635 38.030 39.000 -0.558 0.000 1.115 215 F HN 0.308 nan 8.300 nan 0.000 0.583 216 G N 0.332 109.055 108.800 -0.128 0.000 2.705 216 G HA2 0.038 3.998 3.960 0.000 0.000 0.214 216 G HA3 0.038 3.998 3.960 0.000 0.000 0.214 216 G C 1.270 176.007 174.900 -0.272 0.000 1.321 216 G CA 0.610 45.590 45.100 -0.200 0.000 0.826 216 G HN 0.454 nan 8.290 nan 0.000 0.595 217 G N 0.104 108.723 108.800 -0.301 0.000 2.535 217 G HA2 0.502 4.462 3.960 0.000 0.000 0.282 217 G HA3 0.502 4.462 3.960 0.000 0.000 0.282 217 G C -2.528 172.078 174.900 -0.490 0.000 1.350 217 G CA -0.772 43.976 45.100 -0.586 0.000 1.039 217 G HN 0.287 nan 8.290 nan 0.000 0.509 218 P HA 0.291 nan 4.420 nan 0.000 0.269 218 P C -0.499 176.685 177.300 -0.193 0.000 1.215 218 P CA -0.199 62.719 63.100 -0.302 0.000 0.780 218 P CB 1.132 32.754 31.700 -0.130 0.000 0.898 219 V N 1.891 121.658 119.914 -0.245 0.000 3.074 219 V HA 0.457 4.577 4.120 0.000 0.000 0.314 219 V C -0.093 175.697 176.094 -0.507 0.000 1.117 219 V CA -0.778 61.321 62.300 -0.334 0.000 1.014 219 V CB 2.250 33.827 31.823 -0.410 0.000 1.057 219 V HN 0.360 nan 8.190 nan 0.000 0.438 220 K N 0.747 120.845 120.400 -0.504 0.000 2.367 220 K HA 0.474 4.794 4.320 0.000 0.000 0.263 220 K C -0.798 175.496 176.600 -0.510 0.000 1.000 220 K CA -0.488 55.410 56.287 -0.647 0.000 0.891 220 K CB 0.504 32.655 32.500 -0.581 0.000 1.117 220 K HN 0.852 nan 8.250 nan 0.000 0.443 221 H N 2.275 121.154 119.070 -0.318 0.000 2.540 221 H HA 0.133 4.689 4.556 0.000 0.000 0.264 221 H C 0.470 175.674 175.328 -0.206 0.000 1.427 221 H CA -0.244 55.667 56.048 -0.229 0.000 1.103 221 H CB 0.376 30.008 29.762 -0.217 0.000 1.572 221 H HN 0.843 nan 8.280 nan 0.000 0.511 222 S N 0.132 115.764 115.700 -0.113 0.000 3.844 222 S HA -0.407 4.063 4.470 0.000 0.000 0.256 222 S C 1.706 176.236 174.600 -0.116 0.000 1.740 222 S CA 2.054 60.193 58.200 -0.101 0.000 3.913 222 S CB -0.732 62.430 63.200 -0.063 0.000 0.658 222 S HN 0.552 nan 8.310 nan 0.000 0.463 223 K N 1.688 122.029 120.400 -0.097 0.000 2.155 223 K HA 0.074 4.394 4.320 0.000 0.000 0.203 223 K C 0.623 177.156 176.600 -0.112 0.000 1.052 223 K CA 1.141 57.373 56.287 -0.092 0.000 0.948 223 K CB 0.164 32.613 32.500 -0.085 0.000 0.728 223 K HN 0.267 nan 8.250 nan 0.000 0.448 224 K N -1.646 118.655 120.400 -0.165 0.000 2.373 224 K HA 0.283 4.603 4.320 0.000 0.000 0.274 224 K C -1.055 175.268 176.600 -0.461 0.000 1.024 224 K CA -0.724 55.434 56.287 -0.214 0.000 0.867 224 K CB 0.820 33.240 32.500 -0.134 0.000 1.524 224 K HN -0.075 nan 8.250 nan 0.000 0.406 225 H N -0.915 117.799 119.070 -0.594 0.000 2.754 225 H HA 0.797 5.353 4.556 0.000 0.000 0.352 225 H C -0.950 173.905 175.328 -0.788 0.000 1.213 225 H CA -0.608 54.916 56.048 -0.873 0.000 1.244 225 H CB 1.955 30.747 29.762 -1.618 0.000 1.843 225 H HN 0.675 nan 8.280 nan 0.000 0.587 226 A N 0.975 123.527 122.820 -0.446 0.000 2.566 226 A HA 0.588 4.908 4.320 0.000 0.000 0.297 226 A C -1.620 175.950 177.584 -0.023 0.000 1.059 226 A CA -0.548 51.393 52.037 -0.159 0.000 0.691 226 A CB 0.882 19.806 19.000 -0.127 0.000 1.282 226 A HN 0.561 nan 8.150 nan 0.000 0.401 227 I N 2.023 122.661 120.570 0.112 0.000 2.439 227 I HA 0.490 4.660 4.170 0.000 0.000 0.285 227 I C 0.131 176.290 176.117 0.069 0.000 1.021 227 I CA -0.470 60.859 61.300 0.049 0.000 1.091 227 I CB 2.213 40.291 38.000 0.130 0.000 1.242 227 I HN 0.623 nan 8.210 nan 0.000 0.439 228 S N 3.652 119.361 115.700 0.016 0.000 2.607 228 S HA 0.359 4.829 4.470 0.000 0.000 0.303 228 S C 0.610 175.286 174.600 0.126 0.000 1.086 228 S CA -0.726 57.520 58.200 0.078 0.000 0.995 228 S CB 1.636 64.843 63.200 0.011 0.000 1.084 228 S HN 0.670 nan 8.310 nan 0.000 0.507 229 Y N 2.102 122.460 120.300 0.097 0.000 2.096 229 Y HA -0.287 4.263 4.550 0.000 0.000 0.278 229 Y C 2.731 178.713 175.900 0.137 0.000 1.192 229 Y CA 2.510 60.683 58.100 0.122 0.000 1.143 229 Y CB -0.775 37.779 38.460 0.156 0.000 0.963 229 Y HN 0.801 nan 8.280 nan 0.000 0.505 230 S N -0.008 115.803 115.700 0.184 0.000 2.354 230 S HA -0.270 4.200 4.470 0.000 0.000 0.219 230 S C 2.152 176.722 174.600 -0.050 0.000 1.035 230 S CA 1.828 60.139 58.200 0.184 0.000 1.037 230 S CB -0.451 62.842 63.200 0.155 0.000 0.956 230 S HN 0.613 nan 8.310 nan 0.000 0.428 231 R N 0.998 121.442 120.500 -0.094 0.000 2.113 231 R HA -0.154 4.186 4.340 0.000 0.000 0.244 231 R C 2.685 178.868 176.300 -0.195 0.000 1.142 231 R CA 1.549 57.545 56.100 -0.174 0.000 0.953 231 R CB -0.970 29.213 30.300 -0.195 0.000 0.860 231 R HN 0.574 nan 8.270 nan 0.000 0.438 232 A N 0.813 123.545 122.820 -0.146 0.000 1.883 232 A HA -0.129 4.191 4.320 0.000 0.000 0.217 232 A C 2.415 179.900 177.584 -0.164 0.000 1.186 232 A CA 1.653 53.650 52.037 -0.066 0.000 0.624 232 A CB -0.645 18.346 19.000 -0.015 0.000 0.822 232 A HN 0.147 nan 8.150 nan 0.000 0.444 233 V N -0.189 119.513 119.914 -0.354 0.000 2.594 233 V HA -0.246 3.874 4.120 0.000 0.000 0.253 233 V C 2.319 178.142 176.094 -0.452 0.000 1.069 233 V CA 2.058 64.066 62.300 -0.487 0.000 1.082 233 V CB -0.667 30.709 31.823 -0.744 0.000 0.680 233 V HN 0.585 nan 8.190 nan 0.000 0.469 234 M N -0.247 119.122 119.600 -0.385 0.000 2.441 234 M HA 0.051 4.532 4.480 0.000 0.000 0.244 234 M C 1.946 178.099 176.300 -0.246 0.000 1.122 234 M CA 0.669 55.749 55.300 -0.367 0.000 1.041 234 M CB 0.045 32.367 32.600 -0.462 0.000 1.438 234 M HN 0.453 nan 8.290 nan 0.000 0.484 235 S N -0.075 115.539 115.700 -0.143 0.000 2.607 235 S HA 0.043 4.513 4.470 0.000 0.000 0.224 235 S C 1.851 176.498 174.600 0.079 0.000 0.969 235 S CA 0.137 58.331 58.200 -0.010 0.000 0.927 235 S CB -0.241 63.036 63.200 0.127 0.000 0.772 235 S HN 0.349 nan 8.310 nan 0.000 0.533 236 R N 1.690 122.192 120.500 0.003 0.000 2.115 236 R HA 0.189 4.529 4.340 0.000 0.000 0.226 236 R C -0.586 175.722 176.300 0.014 0.000 1.100 236 R CA 0.826 56.942 56.100 0.028 0.000 0.980 236 R CB -0.520 29.756 30.300 -0.041 0.000 0.875 236 R HN 0.520 nan 8.270 nan 0.000 0.445 237 N N -0.654 118.036 118.700 -0.016 0.000 2.335 237 N HA 0.203 4.943 4.740 0.000 0.000 0.304 237 N C 0.689 176.178 175.510 -0.035 0.000 1.135 237 N CA -0.434 52.614 53.050 -0.003 0.000 0.817 237 N CB 1.387 39.900 38.487 0.043 0.000 1.294 237 N HN -0.216 nan 8.380 nan 0.000 0.497 238 L N -0.264 120.939 121.223 -0.033 0.000 2.261 238 L HA 0.071 4.411 4.340 0.000 0.000 0.216 238 L C 0.992 177.804 176.870 -0.097 0.000 1.114 238 L CA 0.874 55.673 54.840 -0.069 0.000 0.777 238 L CB -0.692 41.328 42.059 -0.064 0.000 0.910 238 L HN 0.671 nan 8.230 nan 0.000 0.440 239 G N -1.641 107.084 108.800 -0.126 0.000 2.646 239 G HA2 0.437 4.397 3.960 0.000 0.000 0.291 239 G HA3 0.437 4.397 3.960 0.000 0.000 0.291 239 G C -2.088 172.475 174.900 -0.561 0.000 1.445 239 G CA -0.570 44.385 45.100 -0.241 0.000 0.814 239 G HN 0.071 nan 8.290 nan 0.000 0.495 240 W N -0.356 120.497 121.300 -0.746 0.000 2.902 240 W HA 0.873 5.533 4.660 0.000 0.000 0.346 240 W C -0.842 175.441 176.519 -0.394 0.000 1.139 240 W CA -1.959 55.000 57.345 -0.643 0.000 1.139 240 W CB 1.249 30.362 29.460 -0.578 0.000 1.439 240 W HN 0.977 nan 8.180 nan 0.000 0.558 241 S N 0.098 115.849 115.700 0.086 0.000 2.533 241 S HA 0.772 5.243 4.470 0.000 0.000 0.271 241 S C -0.337 174.458 174.600 0.325 0.000 1.143 241 S CA 0.498 58.686 58.200 -0.019 0.000 0.891 241 S CB 1.167 64.428 63.200 0.101 0.000 1.105 241 S HN 1.658 nan 8.310 nan 0.000 0.468 242 G N 1.681 110.575 108.800 0.156 0.000 2.491 242 G HA2 0.382 4.342 3.960 0.000 0.000 0.183 242 G HA3 0.382 4.342 3.960 0.000 0.000 0.183 242 G C -0.881 174.159 174.900 0.233 0.000 1.221 242 G CA 0.194 45.482 45.100 0.313 0.000 0.996 242 G HN 1.604 nan 8.290 nan 0.000 0.474 243 T N -1.089 113.664 114.554 0.333 0.000 2.921 243 T HA 0.721 5.071 4.350 0.000 0.000 0.297 243 T C -0.505 174.416 174.700 0.368 0.000 1.013 243 T CA -0.543 61.717 62.100 0.267 0.000 0.990 243 T CB 1.621 70.593 68.868 0.174 0.000 1.023 243 T HN 0.705 nan 8.240 nan 0.000 0.447 244 I N 3.058 123.837 120.570 0.349 0.000 2.428 244 I HA 0.506 4.676 4.170 0.000 0.000 0.296 244 I C 0.486 176.692 176.117 0.148 0.000 0.985 244 I CA -0.803 60.709 61.300 0.353 0.000 1.260 244 I CB 1.841 40.090 38.000 0.414 0.000 1.389 244 I HN 0.894 nan 8.210 nan 0.000 0.484 245 S N 3.676 119.399 115.700 0.038 0.000 2.473 245 S HA 0.910 5.380 4.470 0.000 0.000 0.307 245 S C -0.348 174.041 174.600 -0.351 0.000 1.094 245 S CA -0.629 57.471 58.200 -0.166 0.000 1.070 245 S CB 1.991 65.148 63.200 -0.072 0.000 1.019 245 S HN 0.926 nan 8.310 nan 0.000 0.480 246 G N 0.958 109.271 108.800 -0.812 0.000 2.782 246 G HA2 0.806 4.766 3.960 0.000 0.000 0.304 246 G HA3 0.806 4.766 3.960 0.000 0.000 0.304 246 G C -1.073 173.447 174.900 -0.632 0.000 1.315 246 G CA -0.373 44.283 45.100 -0.740 0.000 0.791 246 G HN 1.684 nan 8.290 nan 0.000 0.519 247 S N -1.885 113.795 115.700 -0.034 0.000 2.547 247 S HA 0.725 5.195 4.470 0.000 0.000 0.270 247 S C -1.361 173.535 174.600 0.493 0.000 1.150 247 S CA -0.649 57.721 58.200 0.283 0.000 0.850 247 S CB 1.632 64.960 63.200 0.214 0.000 1.118 247 S HN 1.032 nan 8.310 nan 0.000 0.461 248 V N 1.278 121.467 119.914 0.457 0.000 2.769 248 V HA 0.715 4.835 4.120 0.000 0.000 0.312 248 V C -0.454 175.837 176.094 0.328 0.000 1.058 248 V CA -0.708 61.844 62.300 0.420 0.000 0.952 248 V CB 1.817 33.873 31.823 0.389 0.000 1.019 248 V HN 0.962 nan 8.190 nan 0.000 0.445 249 K N 1.687 122.280 120.400 0.320 0.000 2.581 249 K HA 0.410 4.730 4.320 0.000 0.000 0.249 249 K C -0.571 176.158 176.600 0.214 0.000 0.966 249 K CA -0.310 56.116 56.287 0.232 0.000 0.811 249 K CB 2.019 34.630 32.500 0.184 0.000 1.223 249 K HN 0.877 nan 8.250 nan 0.000 0.438 250 S N 1.019 116.825 115.700 0.176 0.000 2.549 250 S HA 0.131 4.601 4.470 0.000 0.000 0.279 250 S C 0.922 175.521 174.600 -0.002 0.000 1.321 250 S CA -0.764 57.483 58.200 0.077 0.000 1.054 250 S CB 1.245 64.506 63.200 0.102 0.000 0.899 250 S HN 0.297 nan 8.310 nan 0.000 0.497 251 V N 2.498 122.361 119.914 -0.085 0.000 2.492 251 V HA 0.014 4.134 4.120 0.000 0.000 0.241 251 V C 1.250 177.281 176.094 -0.105 0.000 1.041 251 V CA 0.778 63.028 62.300 -0.084 0.000 1.057 251 V CB -0.778 30.981 31.823 -0.106 0.000 0.711 251 V HN 0.946 nan 8.190 nan 0.000 0.468 252 S N 1.650 117.249 115.700 -0.168 0.000 2.593 252 S HA -0.024 4.446 4.470 0.000 0.000 0.303 252 S C 0.520 175.071 174.600 -0.082 0.000 1.267 252 S CA 0.387 58.517 58.200 -0.116 0.000 1.047 252 S CB 0.203 63.297 63.200 -0.177 0.000 0.777 252 S HN 0.614 nan 8.310 nan 0.000 0.498 253 S N 2.468 118.133 115.700 -0.059 0.000 2.576 253 S HA 0.091 4.561 4.470 0.000 0.000 0.272 253 S C 1.314 175.793 174.600 -0.202 0.000 1.352 253 S CA -0.685 57.429 58.200 -0.142 0.000 1.021 253 S CB 0.027 63.203 63.200 -0.041 0.000 0.887 253 S HN 0.603 nan 8.310 nan 0.000 0.542 254 L N 2.651 123.636 121.223 -0.396 0.000 2.447 254 L HA -0.078 4.262 4.340 0.000 0.000 0.225 254 L C 1.402 178.178 176.870 -0.156 0.000 1.148 254 L CA 0.909 55.552 54.840 -0.329 0.000 0.808 254 L CB -0.671 41.071 42.059 -0.527 0.000 0.928 254 L HN 0.673 nan 8.230 nan 0.000 0.448 255 F N -0.733 119.170 119.950 -0.077 0.000 2.456 255 F HA -0.039 4.488 4.527 0.000 0.000 0.298 255 F C 1.404 177.081 175.800 -0.205 0.000 1.104 255 F CA -0.123 57.826 58.000 -0.084 0.000 1.435 255 F CB -0.417 38.536 39.000 -0.078 0.000 1.078 255 F HN 0.037 nan 8.300 nan 0.000 0.546 256 C N 1.687 120.929 119.300 -0.096 0.000 2.319 256 C HA 0.674 5.134 4.460 0.000 0.000 0.323 256 C C 0.124 175.234 174.990 0.201 0.000 1.277 256 C CA -0.276 58.741 59.018 -0.003 0.000 1.517 256 C CB -0.657 27.047 27.740 -0.061 0.000 2.206 256 C HN 0.419 nan 8.230 nan 0.000 0.486 257 T N 2.927 117.575 114.554 0.157 0.000 2.916 257 T HA 0.947 5.297 4.350 0.000 0.000 0.292 257 T C -0.419 174.213 174.700 -0.114 0.000 1.055 257 T CA -0.338 61.824 62.100 0.103 0.000 1.009 257 T CB 1.894 70.801 68.868 0.064 0.000 1.118 257 T HN 1.459 nan 8.240 nan 0.000 0.497 258 A N 1.056 123.659 122.820 -0.361 0.000 2.536 258 A HA 0.942 5.262 4.320 0.000 0.000 0.293 258 A C -0.913 176.522 177.584 -0.248 0.000 1.119 258 A CA -0.663 51.128 52.037 -0.410 0.000 0.654 258 A CB 0.999 19.535 19.000 -0.773 0.000 1.291 258 A HN 1.905 nan 8.150 nan 0.000 0.439 259 S N -0.819 114.815 115.700 -0.110 0.000 2.537 259 S HA 0.893 5.363 4.470 0.000 0.000 0.270 259 S C -0.909 173.676 174.600 -0.024 0.000 1.142 259 S CA -0.553 57.564 58.200 -0.138 0.000 0.870 259 S CB 1.167 64.322 63.200 -0.075 0.000 1.112 259 S HN 1.916 nan 8.310 nan 0.000 0.466 260 F N -0.957 118.852 119.950 -0.235 0.000 2.664 260 F HA 0.905 5.432 4.527 0.000 0.000 0.317 260 F C -1.322 174.384 175.800 -0.157 0.000 1.108 260 F CA -1.468 56.428 58.000 -0.173 0.000 0.957 260 F CB 0.738 39.631 39.000 -0.179 0.000 1.365 260 F HN 0.466 nan 8.300 nan 0.000 0.475 261 V N 2.213 122.169 119.914 0.071 0.000 2.628 261 V HA 0.512 4.632 4.120 0.000 0.000 0.306 261 V C -0.193 176.032 176.094 0.220 0.000 1.045 261 V CA -0.792 61.539 62.300 0.053 0.000 0.905 261 V CB 1.802 33.642 31.823 0.029 0.000 0.997 261 V HN 0.724 nan 8.190 nan 0.000 0.436 262 I N 5.093 125.751 120.570 0.146 0.000 2.392 262 I HA 0.657 4.827 4.170 0.000 0.000 0.295 262 I C -0.820 175.441 176.117 0.240 0.000 0.985 262 I CA -0.307 61.039 61.300 0.077 0.000 1.221 262 I CB 1.387 39.300 38.000 -0.146 0.000 1.366 262 I HN 0.775 nan 8.210 nan 0.000 0.467 263 F N 6.198 126.162 119.950 0.023 0.000 2.678 263 F HA 0.643 5.170 4.527 0.000 0.000 0.308 263 F C -3.116 172.762 175.800 0.129 0.000 1.118 263 F CA -2.617 55.428 58.000 0.076 0.000 0.959 263 F CB 0.867 39.898 39.000 0.051 0.000 1.305 263 F HN 0.103 nan 8.300 nan 0.000 0.443 264 P HA 0.148 nan 4.420 nan 0.000 0.275 264 P C -1.125 176.421 177.300 0.409 0.000 1.227 264 P CA 0.130 63.337 63.100 0.178 0.000 0.781 264 P CB 1.640 33.432 31.700 0.153 0.000 0.906 265 W N 2.132 123.428 121.300 -0.007 0.000 3.069 265 W HA 0.240 4.900 4.660 0.000 0.000 0.390 265 W C 0.075 176.608 176.519 0.023 0.000 1.130 265 W CA -0.594 56.792 57.345 0.067 0.000 1.138 265 W CB 2.278 31.764 29.460 0.043 0.000 1.497 265 W HN 0.471 nan 8.180 nan 0.000 0.600 266 E N -0.387 119.413 120.200 -0.667 0.000 2.527 266 E HA 0.083 4.433 4.350 0.000 0.000 0.211 266 E C 0.196 176.456 176.600 -0.567 0.000 1.031 266 E CA 0.101 56.212 56.400 -0.482 0.000 1.654 266 E CB 0.574 30.040 29.700 -0.391 0.000 2.873 266 E HN 0.272 nan 8.360 nan 0.000 1.109 267 C N 1.337 120.038 119.300 -0.998 0.000 2.370 267 C HA 0.439 4.899 4.460 0.000 0.000 0.371 267 C C -0.795 174.183 174.990 -0.020 0.000 2.631 267 C CA -0.403 58.325 59.018 -0.483 0.000 1.819 267 C CB 0.750 28.237 27.740 -0.423 0.000 2.131 267 C HN 0.277 nan 8.230 nan 0.000 0.400 268 E N 1.343 121.649 120.200 0.177 0.000 2.055 268 E HA 0.516 4.866 4.350 0.000 0.000 0.274 268 E C -0.023 176.840 176.600 0.437 0.000 0.949 268 E CA 0.513 57.104 56.400 0.318 0.000 0.775 268 E CB 0.436 30.223 29.700 0.144 0.000 1.097 268 E HN 1.145 nan 8.360 nan 0.000 0.404 269 A N 5.149 128.269 122.820 0.500 0.000 2.379 269 A HA -0.086 4.234 4.320 0.000 0.000 0.665 269 A C -2.285 175.354 177.584 0.092 0.000 0.178 269 A CA -0.299 51.848 52.037 0.183 0.000 0.125 269 A CB -0.737 18.319 19.000 0.093 0.000 3.856 269 A HN 0.475 nan 8.150 nan 0.000 0.531 270 P HA 0.239 nan 4.420 nan 0.000 0.208 270 P C -1.602 175.465 177.300 -0.388 0.000 1.863 270 P CA -1.236 61.439 63.100 -0.708 0.000 1.037 270 P CB 0.482 31.253 31.700 -1.548 0.000 1.881 271 P HA -0.211 nan 4.420 nan 0.000 0.225 271 P C 0.144 177.343 177.300 -0.168 0.000 1.154 271 P CA 1.681 64.706 63.100 -0.126 0.000 0.885 271 P CB -0.652 31.013 31.700 -0.058 0.000 0.785 272 T N 1.244 115.678 114.554 -0.201 0.000 2.744 272 T HA 0.230 4.580 4.350 0.000 0.000 0.291 272 T C 1.153 175.690 174.700 -0.272 0.000 0.957 272 T CA -0.720 61.255 62.100 -0.209 0.000 1.002 272 T CB 1.458 70.207 68.868 -0.198 0.000 0.919 272 T HN -0.084 nan 8.240 nan 0.000 0.468 273 L N 2.794 123.877 121.223 -0.234 0.000 2.275 273 L HA -0.007 4.333 4.340 0.000 0.000 0.215 273 L C 2.364 179.101 176.870 -0.221 0.000 1.119 273 L CA 1.487 56.174 54.840 -0.254 0.000 0.790 273 L CB -0.440 41.508 42.059 -0.185 0.000 0.919 273 L HN 0.694 nan 8.230 nan 0.000 0.443 274 R N -0.382 120.004 120.500 -0.190 0.000 2.189 274 R HA -0.142 4.198 4.340 0.000 0.000 0.218 274 R C 1.927 178.101 176.300 -0.209 0.000 1.074 274 R CA 1.035 57.037 56.100 -0.164 0.000 0.991 274 R CB 0.087 30.262 30.300 -0.208 0.000 0.883 274 R HN 0.550 nan 8.270 nan 0.000 0.457 275 Q N -0.453 119.204 119.800 -0.238 0.000 2.165 275 Q HA -0.012 4.328 4.340 0.000 0.000 0.197 275 Q C 2.086 178.007 176.000 -0.130 0.000 0.952 275 Q CA 1.126 56.820 55.803 -0.181 0.000 0.848 275 Q CB 0.337 28.957 28.738 -0.196 0.000 0.931 275 Q HN 0.131 nan 8.270 nan 0.000 0.470 276 V N 1.215 120.933 119.914 -0.326 0.000 2.490 276 V HA -0.227 3.893 4.120 0.000 0.000 0.250 276 V C 2.024 177.971 176.094 -0.244 0.000 1.061 276 V CA 1.480 63.511 62.300 -0.447 0.000 1.064 276 V CB -0.399 30.990 31.823 -0.724 0.000 0.670 276 V HN 0.338 nan 8.190 nan 0.000 0.461 277 L N -2.437 118.661 121.223 -0.208 0.000 2.209 277 L HA -0.024 4.316 4.340 0.000 0.000 0.207 277 L C 2.348 179.309 176.870 0.151 0.000 1.094 277 L CA 0.887 55.586 54.840 -0.236 0.000 0.790 277 L CB -0.386 41.564 42.059 -0.181 0.000 0.932 277 L HN 0.371 nan 8.230 nan 0.000 0.447 278 W N 1.000 122.277 121.300 -0.039 0.000 2.354 278 W HA -0.057 4.603 4.660 0.000 0.000 0.315 278 W C 1.817 178.386 176.519 0.083 0.000 1.206 278 W CA 1.188 58.547 57.345 0.024 0.000 1.290 278 W CB -0.902 28.561 29.460 0.005 0.000 1.152 278 W HN -0.004 nan 8.180 nan 0.000 0.489 279 G N -1.052 107.944 108.800 0.327 0.000 2.525 279 G HA2 0.385 4.345 3.960 0.000 0.000 0.287 279 G HA3 0.385 4.345 3.960 0.000 0.000 0.287 279 G C -2.566 172.492 174.900 0.263 0.000 1.350 279 G CA -1.056 44.191 45.100 0.245 0.000 1.039 279 G HN -0.253 nan 8.290 nan 0.000 0.513 280 P HA 0.165 nan 4.420 nan 0.000 0.267 280 P C -0.471 176.954 177.300 0.209 0.000 1.200 280 P CA 0.595 63.759 63.100 0.107 0.000 0.772 280 P CB 0.462 32.226 31.700 0.106 0.000 0.855 281 H N 0.209 119.338 119.070 0.098 0.000 2.969 281 H HA 0.398 4.954 4.556 0.000 0.000 0.304 281 H C -1.902 173.458 175.328 0.052 0.000 1.400 281 H CA -0.886 55.221 56.048 0.098 0.000 1.182 281 H CB 1.091 30.887 29.762 0.057 0.000 1.865 281 H HN 0.399 nan 8.280 nan 0.000 0.512 282 Q N 2.181 122.080 119.800 0.165 0.000 2.483 282 Q HA 0.342 4.682 4.340 0.000 0.000 0.245 282 Q C -1.340 174.654 176.000 -0.010 0.000 0.902 282 Q CA -0.502 55.332 55.803 0.052 0.000 0.767 282 Q CB 1.363 30.116 28.738 0.025 0.000 1.341 282 Q HN 0.598 nan 8.270 nan 0.000 0.453 283 I N 4.921 125.476 120.570 -0.026 0.000 2.483 283 I HA 0.093 4.263 4.170 0.000 0.000 0.291 283 I C 0.227 176.056 176.117 -0.481 0.000 1.112 283 I CA 0.667 61.824 61.300 -0.238 0.000 1.350 283 I CB 0.305 38.188 38.000 -0.195 0.000 1.419 283 I HN 0.524 nan 8.210 nan 0.000 0.523 284 M N 5.944 125.130 119.600 -0.691 0.000 2.478 284 M HA 0.287 4.767 4.480 0.000 0.000 0.327 284 M C -0.183 175.479 176.300 -1.064 0.000 1.187 284 M CA -0.442 54.377 55.300 -0.803 0.000 1.022 284 M CB 1.230 33.329 32.600 -0.835 0.000 1.629 284 M HN 0.448 nan 8.290 nan 0.000 0.461 285 H N 0.530 119.354 119.070 -0.410 0.000 2.481 285 H HA 0.443 4.999 4.556 0.000 0.000 0.273 285 H C 0.655 175.910 175.328 -0.121 0.000 1.145 285 H CA 0.410 56.294 56.048 -0.273 0.000 0.964 285 H CB 0.455 30.131 29.762 -0.144 0.000 1.722 285 H HN 1.026 nan 8.280 nan 0.000 0.573 286 G N 0.056 108.826 108.800 -0.050 0.000 1.742 286 G HA2 -0.218 3.742 3.960 0.000 0.000 0.185 286 G HA3 -0.218 3.742 3.960 0.000 0.000 0.185 286 G C -0.973 174.063 174.900 0.227 0.000 1.174 286 G CA -0.536 44.719 45.100 0.258 0.000 1.276 286 G HN 0.297 nan 8.290 nan 0.000 0.424 287 D N 0.812 121.311 120.400 0.165 0.000 2.387 287 D HA 0.617 5.257 4.640 0.000 0.000 0.251 287 D C 0.591 176.968 176.300 0.128 0.000 1.141 287 D CA 1.199 55.296 54.000 0.161 0.000 0.987 287 D CB 1.384 42.262 40.800 0.130 0.000 1.116 287 D HN 1.482 nan 8.370 nan 0.000 0.491 288 G N -0.553 108.340 108.800 0.154 0.000 2.345 288 G HA2 0.301 4.261 3.960 0.000 0.000 0.310 288 G HA3 0.301 4.261 3.960 0.000 0.000 0.310 288 G C -1.720 173.302 174.900 0.204 0.000 1.476 288 G CA -0.967 44.219 45.100 0.143 0.000 0.978 288 G HN 0.344 nan 8.290 nan 0.000 0.656 289 Q N -1.003 118.899 119.800 0.170 0.000 2.301 289 Q HA 0.825 5.165 4.340 0.000 0.000 0.267 289 Q C -0.754 175.375 176.000 0.216 0.000 1.035 289 Q CA -0.786 55.106 55.803 0.147 0.000 0.856 289 Q CB 2.328 31.102 28.738 0.060 0.000 1.337 289 Q HN 0.880 nan 8.270 nan 0.000 0.450 290 F N -1.762 118.235 119.950 0.078 0.000 2.596 290 F HA 0.549 5.076 4.527 0.000 0.000 0.311 290 F C -1.179 174.671 175.800 0.083 0.000 1.116 290 F CA -0.906 57.137 58.000 0.072 0.000 0.957 290 F CB 1.516 40.561 39.000 0.076 0.000 1.250 290 F HN 0.425 nan 8.300 nan 0.000 0.444 291 E N 5.155 125.431 120.200 0.127 0.000 2.182 291 E HA 0.525 4.875 4.350 0.000 0.000 0.258 291 E C -1.687 175.042 176.600 0.214 0.000 0.879 291 E CA -0.723 55.728 56.400 0.085 0.000 0.754 291 E CB 1.796 31.529 29.700 0.054 0.000 1.162 291 E HN 0.871 nan 8.360 nan 0.000 0.419 292 I N 2.879 123.625 120.570 0.293 0.000 2.562 292 I HA 0.648 4.819 4.170 0.000 0.000 0.301 292 I C -0.798 175.434 176.117 0.191 0.000 1.003 292 I CA -0.691 60.768 61.300 0.265 0.000 1.127 292 I CB 1.509 39.711 38.000 0.336 0.000 1.304 292 I HN 0.627 nan 8.210 nan 0.000 0.446 293 A N 7.666 130.563 122.820 0.128 0.000 2.309 293 A HA 0.542 4.863 4.320 0.000 0.000 0.298 293 A C -0.250 177.314 177.584 -0.034 0.000 1.165 293 A CA -0.683 51.397 52.037 0.072 0.000 0.821 293 A CB 0.296 19.341 19.000 0.075 0.000 1.102 293 A HN 0.578 nan 8.150 nan 0.000 0.500 294 I N 1.358 121.819 120.570 -0.181 0.000 2.648 294 I HA 0.230 4.400 4.170 0.000 0.000 0.284 294 I C 0.501 176.372 176.117 -0.409 0.000 1.153 294 I CA 0.608 61.587 61.300 -0.534 0.000 1.426 294 I CB 0.132 37.607 38.000 -0.875 0.000 1.381 294 I HN 0.723 nan 8.210 nan 0.000 0.571 295 K N 4.823 124.973 120.400 -0.417 0.000 2.553 295 K HA 0.550 4.870 4.320 0.000 0.000 0.250 295 K C -0.821 175.651 176.600 -0.213 0.000 0.953 295 K CA -0.365 55.800 56.287 -0.202 0.000 0.800 295 K CB 1.929 34.407 32.500 -0.038 0.000 1.243 295 K HN 0.917 nan 8.250 nan 0.000 0.435 296 T N -0.266 114.196 114.554 -0.154 0.000 2.696 296 T HA 0.378 4.728 4.350 0.000 0.000 0.291 296 T C 0.717 175.385 174.700 -0.054 0.000 1.095 296 T CA -0.929 61.094 62.100 -0.128 0.000 1.026 296 T CB 1.274 70.051 68.868 -0.152 0.000 1.390 296 T HN 0.597 nan 8.240 nan 0.000 0.513 297 R N -0.491 119.979 120.500 -0.051 0.000 2.328 297 R HA 0.248 4.588 4.340 0.000 0.000 0.207 297 R C 0.471 176.774 176.300 0.005 0.000 1.056 297 R CA 0.896 56.980 56.100 -0.025 0.000 1.016 297 R CB -0.469 29.811 30.300 -0.033 0.000 0.872 297 R HN 0.469 nan 8.270 nan 0.000 0.471 298 L N -1.242 119.992 121.223 0.018 0.000 3.313 298 L HA 0.153 4.493 4.340 0.000 0.000 0.339 298 L C 0.330 177.259 176.870 0.098 0.000 1.309 298 L CA -0.199 54.667 54.840 0.044 0.000 0.867 298 L CB 0.055 42.133 42.059 0.032 0.000 1.316 298 L HN 0.284 nan 8.230 nan 0.000 0.604 299 H N -0.825 118.213 119.070 -0.055 0.000 4.988 299 H HA -0.253 4.303 4.556 0.000 0.000 0.062 299 H C 0.594 175.851 175.328 -0.119 0.000 0.573 299 H CA 1.640 57.645 56.048 -0.072 0.000 0.989 299 H CB -0.617 29.122 29.762 -0.039 0.000 0.461 299 H HN 0.430 nan 8.280 nan 0.000 0.781 300 S N 1.044 116.631 115.700 -0.188 0.000 2.645 300 S HA 0.702 5.172 4.470 0.000 0.000 0.266 300 S C 0.090 174.477 174.600 -0.354 0.000 1.258 300 S CA -0.205 57.810 58.200 -0.308 0.000 0.990 300 S CB 1.916 65.150 63.200 0.058 0.000 0.967 300 S HN 0.646 nan 8.310 nan 0.000 0.556 301 A N 0.347 122.837 122.820 -0.550 0.000 2.350 301 A HA 0.849 5.169 4.320 0.000 0.000 0.318 301 A C -0.041 177.375 177.584 -0.280 0.000 1.132 301 A CA -0.725 51.038 52.037 -0.458 0.000 0.811 301 A CB 0.716 19.258 19.000 -0.765 0.000 1.313 301 A HN 1.016 nan 8.150 nan 0.000 0.454 302 A N -0.275 122.496 122.820 -0.083 0.000 2.287 302 A HA 0.566 4.886 4.320 0.000 0.000 0.273 302 A C 1.227 178.910 177.584 0.166 0.000 1.091 302 A CA 0.426 52.415 52.037 -0.079 0.000 0.817 302 A CB -0.059 18.774 19.000 -0.278 0.000 1.069 302 A HN 1.418 nan 8.150 nan 0.000 0.492 303 T N -2.524 112.069 114.554 0.064 0.000 3.053 303 T HA -0.031 4.320 4.350 0.000 0.000 0.236 303 T C 1.702 176.390 174.700 -0.020 0.000 0.996 303 T CA 1.426 63.524 62.100 -0.003 0.000 1.185 303 T CB -1.047 67.754 68.868 -0.112 0.000 0.892 303 T HN 0.819 nan 8.240 nan 0.000 0.432 304 T N 0.143 114.679 114.554 -0.031 0.000 2.896 304 T HA 0.095 4.445 4.350 0.000 0.000 0.263 304 T C 0.688 175.411 174.700 0.038 0.000 1.050 304 T CA 0.399 62.487 62.100 -0.021 0.000 1.140 304 T CB -0.281 68.582 68.868 -0.007 0.000 0.877 304 T HN 0.243 nan 8.240 nan 0.000 0.457 305 E N 2.035 122.271 120.200 0.060 0.000 2.283 305 E HA 0.406 4.756 4.350 0.000 0.000 0.278 305 E C -0.370 176.456 176.600 0.376 0.000 1.027 305 E CA -0.279 56.241 56.400 0.200 0.000 0.843 305 E CB 1.643 31.455 29.700 0.187 0.000 1.062 305 E HN 0.644 nan 8.360 nan 0.000 0.401 306 E N 0.082 120.477 120.200 0.325 0.000 2.250 306 E HA 0.437 4.787 4.350 0.000 0.000 0.269 306 E C 0.219 176.840 176.600 0.035 0.000 1.018 306 E CA -0.318 56.211 56.400 0.214 0.000 0.873 306 E CB 0.767 30.529 29.700 0.103 0.000 1.134 306 E HN 0.584 nan 8.360 nan 0.000 0.403 307 G N 2.425 111.184 108.800 -0.068 0.000 2.142 307 G HA2 -0.230 3.730 3.960 0.000 0.000 0.225 307 G HA3 -0.230 3.730 3.960 0.000 0.000 0.225 307 G C -0.347 174.210 174.900 -0.573 0.000 1.015 307 G CA 0.130 45.035 45.100 -0.325 0.000 0.716 307 G HN 0.365 nan 8.290 nan 0.000 0.508 308 F N 0.821 120.761 119.950 -0.016 0.000 2.523 308 F HA 0.568 5.095 4.527 0.000 0.000 0.322 308 F C 0.933 176.684 175.800 -0.082 0.000 1.361 308 F CA 0.010 57.975 58.000 -0.058 0.000 1.151 308 F CB 1.201 40.171 39.000 -0.049 0.000 1.391 308 F HN 0.949 nan 8.300 nan 0.000 0.566 309 G N 1.947 110.757 108.800 0.016 0.000 2.570 309 G HA2 0.250 4.210 3.960 0.000 0.000 0.686 309 G HA3 0.250 4.210 3.960 0.000 0.000 0.686 309 G C -1.360 173.692 174.900 0.253 0.000 1.257 309 G CA -0.900 44.185 45.100 -0.025 0.000 0.846 309 G HN 0.737 nan 8.290 nan 0.000 0.627 310 R N -0.930 119.789 120.500 0.365 0.000 2.825 310 R HA 0.569 4.909 4.340 0.000 0.000 0.274 310 R C -2.066 174.457 176.300 0.371 0.000 1.026 310 R CA -1.103 55.222 56.100 0.376 0.000 0.867 310 R CB 0.932 31.331 30.300 0.165 0.000 1.268 310 R HN 1.639 nan 8.270 nan 0.000 0.491 311 L N 1.457 122.760 121.223 0.134 0.000 2.264 311 L HA 0.655 4.995 4.340 0.000 0.000 0.289 311 L C -0.225 176.535 176.870 -0.185 0.000 1.044 311 L CA 0.189 55.031 54.840 0.003 0.000 0.807 311 L CB 1.354 43.384 42.059 -0.048 0.000 1.192 311 L HN 0.811 nan 8.230 nan 0.000 0.425 312 G N 5.994 114.496 108.800 -0.498 0.000 2.348 312 G HA2 0.590 4.550 3.960 0.000 0.000 0.312 312 G HA3 0.590 4.550 3.960 0.000 0.000 0.312 312 G C -0.600 173.922 174.900 -0.631 0.000 1.126 312 G CA -0.469 44.097 45.100 -0.889 0.000 0.865 312 G HN 0.659 nan 8.290 nan 0.000 0.474 313 I N 2.858 123.310 120.570 -0.197 0.000 2.668 313 I HA 0.161 4.331 4.170 0.000 0.000 0.276 313 I C -0.538 175.695 176.117 0.194 0.000 1.139 313 I CA -0.518 60.817 61.300 0.059 0.000 1.133 313 I CB 1.445 39.490 38.000 0.075 0.000 1.327 313 I HN 0.237 nan 8.210 nan 0.000 0.520 314 L N 8.517 129.964 121.223 0.373 0.000 2.315 314 L HA 0.501 4.841 4.340 0.000 0.000 0.283 314 L C -2.141 174.821 176.870 0.153 0.000 1.089 314 L CA -1.320 53.661 54.840 0.235 0.000 0.833 314 L CB 0.443 42.577 42.059 0.125 0.000 1.170 314 L HN 0.204 nan 8.230 nan 0.000 0.442 315 P HA -0.030 nan 4.420 nan 0.000 0.271 315 P C 0.029 177.356 177.300 0.046 0.000 1.226 315 P CA -0.137 63.028 63.100 0.109 0.000 0.765 315 P CB 1.485 33.234 31.700 0.082 0.000 0.835 316 L N 3.973 125.216 121.223 0.033 0.000 2.117 316 L HA 0.169 4.509 4.340 0.000 0.000 0.200 316 L C 0.964 177.823 176.870 -0.019 0.000 1.110 316 L CA 1.605 56.431 54.840 -0.023 0.000 0.774 316 L CB -0.661 41.361 42.059 -0.062 0.000 0.934 316 L HN 0.274 nan 8.230 nan 0.000 0.456 317 S N 0.435 116.126 115.700 -0.015 0.000 2.474 317 S HA 0.563 5.033 4.470 0.000 0.000 0.320 317 S C 0.278 174.871 174.600 -0.011 0.000 1.067 317 S CA -0.565 57.629 58.200 -0.009 0.000 1.127 317 S CB -0.333 62.867 63.200 0.000 0.000 0.971 317 S HN 0.606 nan 8.310 nan 0.000 0.472 318 G N 5.584 114.382 108.800 -0.002 0.000 2.469 318 G HA2 0.094 4.054 3.960 0.000 0.000 0.229 318 G HA3 0.094 4.054 3.960 0.000 0.000 0.229 318 G C -2.717 172.184 174.900 0.001 0.000 1.222 318 G CA -0.721 44.383 45.100 0.006 0.000 0.861 318 G HN 0.538 nan 8.290 nan 0.000 0.538 319 P HA 0.084 nan 4.420 nan 0.000 0.261 319 P C 0.041 177.380 177.300 0.066 0.000 1.203 319 P CA 0.204 63.326 63.100 0.037 0.000 0.767 319 P CB 0.480 32.248 31.700 0.113 0.000 0.785 320 I N 2.841 123.445 120.570 0.056 0.000 2.328 320 I HA 0.670 4.840 4.170 0.000 0.000 0.287 320 I C -0.927 175.247 176.117 0.095 0.000 1.012 320 I CA -0.480 60.860 61.300 0.066 0.000 1.195 320 I CB 0.549 38.574 38.000 0.041 0.000 1.350 320 I HN 0.289 nan 8.210 nan 0.000 0.464 321 A N 7.189 130.082 122.820 0.122 0.000 2.515 321 A HA 0.823 5.143 4.320 0.000 0.000 0.298 321 A C -2.789 174.867 177.584 0.120 0.000 1.059 321 A CA -1.313 50.812 52.037 0.147 0.000 0.698 321 A CB 1.090 20.248 19.000 0.264 0.000 1.289 321 A HN 0.571 nan 8.150 nan 0.000 0.404 322 P HA 0.062 nan 4.420 nan 0.000 0.267 322 P C 0.383 177.696 177.300 0.022 0.000 1.201 322 P CA 0.124 63.228 63.100 0.005 0.000 0.775 322 P CB 0.620 32.254 31.700 -0.110 0.000 0.854 323 D N 1.371 121.771 120.400 -0.002 0.000 2.182 323 D HA -0.205 4.435 4.640 0.000 0.000 0.201 323 D C 1.402 177.690 176.300 -0.019 0.000 0.986 323 D CA 1.703 55.702 54.000 -0.001 0.000 0.847 323 D CB -0.668 40.126 40.800 -0.010 0.000 0.942 323 D HN 0.349 nan 8.370 nan 0.000 0.467 324 A N 0.511 123.296 122.820 -0.057 0.000 2.019 324 A HA -0.179 4.141 4.320 0.000 0.000 0.219 324 A C 1.461 179.017 177.584 -0.046 0.000 1.164 324 A CA 0.764 52.753 52.037 -0.079 0.000 0.644 324 A CB -1.019 17.890 19.000 -0.150 0.000 0.805 324 A HN 0.567 nan 8.150 nan 0.000 0.449 325 H N 0.128 119.133 119.070 -0.109 0.000 2.767 325 H HA 0.441 4.997 4.556 0.000 0.000 0.316 325 H C -1.277 174.067 175.328 0.027 0.000 1.059 325 H CA 0.008 56.045 56.048 -0.018 0.000 1.461 325 H CB 0.682 30.474 29.762 0.051 0.000 1.475 325 H HN 0.053 nan 8.280 nan 0.000 0.531 326 V N 3.689 123.270 119.914 -0.555 0.000 2.769 326 V HA 0.586 4.707 4.120 0.000 0.000 0.312 326 V C 0.371 176.061 176.094 -0.674 0.000 1.058 326 V CA 0.070 62.106 62.300 -0.440 0.000 0.952 326 V CB 1.562 33.274 31.823 -0.186 0.000 1.019 326 V HN 1.149 nan 8.190 nan 0.000 0.445 327 G N 2.410 110.999 108.800 -0.351 0.000 2.885 327 G HA2 0.035 3.995 3.960 0.000 0.000 0.685 327 G HA3 0.035 3.995 3.960 0.000 0.000 0.685 327 G C -0.507 174.406 174.900 0.022 0.000 1.216 327 G CA -0.400 44.608 45.100 -0.153 0.000 0.790 327 G HN 0.928 nan 8.290 nan 0.000 0.631 328 S N 0.707 116.456 115.700 0.081 0.000 2.634 328 S HA 0.592 5.062 4.470 0.000 0.000 0.261 328 S C 0.085 174.824 174.600 0.232 0.000 1.271 328 S CA -0.464 57.827 58.200 0.151 0.000 0.985 328 S CB 1.025 64.277 63.200 0.086 0.000 0.968 328 S HN 1.078 nan 8.310 nan 0.000 0.568 329 Y N 1.352 121.735 120.300 0.139 0.000 2.309 329 Y HA 0.407 4.957 4.550 0.000 0.000 0.327 329 Y C 0.256 176.231 175.900 0.124 0.000 1.172 329 Y CA -0.208 57.989 58.100 0.162 0.000 1.280 329 Y CB 0.533 39.103 38.460 0.182 0.000 1.234 329 Y HN 0.762 nan 8.280 nan 0.000 0.512 330 E N 6.273 126.261 120.200 -0.353 0.000 2.308 330 E HA 0.475 4.825 4.350 0.000 0.000 0.275 330 E C -2.024 174.435 176.600 -0.235 0.000 0.890 330 E CA -0.767 55.479 56.400 -0.257 0.000 0.754 330 E CB 1.309 30.901 29.700 -0.180 0.000 1.207 330 E HN 0.481 nan 8.360 nan 0.000 0.426 331 F N 2.109 121.923 119.950 -0.225 0.000 2.619 331 F HA 0.617 5.144 4.527 0.000 0.000 0.308 331 F C -1.442 174.331 175.800 -0.044 0.000 1.097 331 F CA -1.160 56.759 58.000 -0.136 0.000 0.953 331 F CB 0.910 39.855 39.000 -0.091 0.000 1.287 331 F HN 0.234 nan 8.300 nan 0.000 0.446 332 I N 3.553 124.225 120.570 0.171 0.000 2.339 332 I HA 0.433 4.603 4.170 0.000 0.000 0.290 332 I C -0.650 175.675 176.117 0.347 0.000 0.994 332 I CA -1.164 60.227 61.300 0.151 0.000 1.191 332 I CB 1.787 39.820 38.000 0.055 0.000 1.343 332 I HN 0.465 nan 8.210 nan 0.000 0.458 333 V N 6.128 126.262 119.914 0.367 0.000 2.567 333 V HA 0.233 4.353 4.120 0.000 0.000 0.289 333 V C 0.005 176.412 176.094 0.522 0.000 1.049 333 V CA -0.433 62.128 62.300 0.435 0.000 0.969 333 V CB 1.282 33.287 31.823 0.304 0.000 0.995 333 V HN 0.652 nan 8.190 nan 0.000 0.471 334 H N 4.945 124.216 119.070 0.335 0.000 2.906 334 H HA 0.403 4.959 4.556 0.000 0.000 0.324 334 H C -1.241 174.121 175.328 0.058 0.000 0.973 334 H CA -0.945 55.181 56.048 0.130 0.000 1.321 334 H CB 1.344 31.070 29.762 -0.060 0.000 1.535 334 H HN 0.418 nan 8.280 nan 0.000 0.518 335 I N 4.513 124.938 120.570 -0.241 0.000 2.474 335 I HA -0.022 4.148 4.170 0.000 0.000 0.287 335 I C 0.971 176.731 176.117 -0.596 0.000 1.048 335 I CA 0.362 61.513 61.300 -0.248 0.000 1.383 335 I CB 1.127 39.126 38.000 -0.001 0.000 1.412 335 I HN 0.781 nan 8.210 nan 0.000 0.531 336 N N 3.608 122.074 118.700 -0.389 0.000 2.994 336 N HA 0.119 4.859 4.740 0.000 0.000 0.216 336 N C -0.111 175.337 175.510 -0.105 0.000 1.166 336 N CA 0.289 53.148 53.050 -0.317 0.000 1.155 336 N CB 0.931 39.278 38.487 -0.233 0.000 1.489 336 N HN 0.689 nan 8.380 nan 0.000 0.556 337 T N -1.041 113.509 114.554 -0.008 0.000 2.893 337 T HA 0.489 4.839 4.350 0.000 0.000 0.291 337 T C -0.933 173.922 174.700 0.258 0.000 1.028 337 T CA -0.889 61.264 62.100 0.088 0.000 0.995 337 T CB 1.562 70.443 68.868 0.022 0.000 1.051 337 T HN 0.418 nan 8.240 nan 0.000 0.470 338 W N 2.559 123.941 121.300 0.137 0.000 2.532 338 W HA 0.702 5.363 4.660 0.000 0.000 0.321 338 W C -1.510 175.131 176.519 0.205 0.000 1.037 338 W CA -1.264 56.217 57.345 0.227 0.000 1.220 338 W CB 0.632 30.325 29.460 0.388 0.000 1.361 338 W HN 0.576 nan 8.180 nan 0.000 0.468 339 R N 4.693 125.234 120.500 0.068 0.000 2.221 339 R HA 0.376 4.716 4.340 0.000 0.000 0.327 339 R C -2.258 173.911 176.300 -0.219 0.000 1.033 339 R CA -1.709 54.303 56.100 -0.148 0.000 0.887 339 R CB 0.291 30.582 30.300 -0.015 0.000 1.057 339 R HN 0.167 nan 8.270 nan 0.000 0.455 340 P HA -0.046 nan 4.420 nan 0.000 0.271 340 P C -0.188 177.103 177.300 -0.015 0.000 1.233 340 P CA -0.082 62.751 63.100 -0.445 0.000 0.789 340 P CB 0.791 32.201 31.700 -0.484 0.000 0.951 341 D N -0.069 120.426 120.400 0.157 0.000 2.256 341 D HA 0.033 4.673 4.640 0.000 0.000 0.279 341 D C 1.012 177.375 176.300 0.105 0.000 1.209 341 D CA 1.409 55.505 54.000 0.160 0.000 0.946 341 D CB 0.215 41.157 40.800 0.237 0.000 0.914 341 D HN 0.316 nan 8.370 nan 0.000 0.278 342 S N -2.418 113.352 115.700 0.117 0.000 2.067 342 S HA 0.005 4.475 4.470 0.000 0.000 0.249 342 S C 0.139 174.762 174.600 0.038 0.000 0.916 342 S CA -0.444 57.793 58.200 0.062 0.000 1.458 342 S CB -0.639 62.585 63.200 0.039 0.000 1.037 342 S HN 0.368 nan 8.310 nan 0.000 0.483 343 Q N 2.781 122.609 119.800 0.047 0.000 2.352 343 Q HA 0.440 4.780 4.340 0.000 0.000 0.260 343 Q C 0.197 176.076 176.000 -0.201 0.000 0.976 343 Q CA 0.071 55.843 55.803 -0.053 0.000 0.881 343 Q CB 1.240 29.966 28.738 -0.020 0.000 1.235 343 Q HN 0.548 nan 8.270 nan 0.000 0.419 344 V N 1.432 121.210 119.914 -0.227 0.000 3.003 344 V HA 0.360 4.480 4.120 0.000 0.000 0.305 344 V C -0.704 175.079 176.094 -0.518 0.000 1.078 344 V CA -0.342 61.815 62.300 -0.237 0.000 1.083 344 V CB 0.917 32.682 31.823 -0.097 0.000 1.039 344 V HN 0.852 nan 8.190 nan 0.000 0.481 345 H N 1.491 120.584 119.070 0.039 0.000 2.894 345 H HA 0.603 5.159 4.556 0.000 0.000 0.367 345 H C -2.654 172.683 175.328 0.015 0.000 1.144 345 H CA -1.296 54.768 56.048 0.026 0.000 1.180 345 H CB 2.006 31.795 29.762 0.045 0.000 1.758 345 H HN 0.697 nan 8.280 nan 0.000 0.541 346 P HA 0.141 nan 4.420 nan 0.000 0.272 346 P C -2.716 174.614 177.300 0.050 0.000 1.223 346 P CA -1.349 61.784 63.100 0.055 0.000 0.784 346 P CB 0.977 32.693 31.700 0.027 0.000 0.923 347 P HA 0.184 nan 4.420 nan 0.000 0.282 347 P C 1.311 178.607 177.300 -0.005 0.000 1.286 347 P CA -0.328 62.797 63.100 0.042 0.000 0.777 347 P CB 0.365 32.108 31.700 0.072 0.000 1.184 348 M N -0.964 118.621 119.600 -0.026 0.000 2.098 348 M HA -0.065 4.415 4.480 0.000 0.000 0.262 348 M C 0.922 176.966 176.300 -0.425 0.000 1.072 348 M CA 2.292 57.422 55.300 -0.282 0.000 1.133 348 M CB -0.176 32.148 32.600 -0.461 0.000 1.344 348 M HN 0.191 nan 8.290 nan 0.000 0.414 349 F N -0.908 119.079 119.950 0.062 0.000 2.482 349 F HA 0.235 4.762 4.527 0.000 0.000 0.278 349 F C 1.458 177.260 175.800 0.005 0.000 0.969 349 F CA 0.326 58.341 58.000 0.025 0.000 1.223 349 F CB -0.359 38.645 39.000 0.007 0.000 1.140 349 F HN 0.220 nan 8.300 nan 0.000 0.672 350 S N -1.184 114.645 115.700 0.215 0.000 2.843 350 S HA 0.336 4.806 4.470 0.000 0.000 0.301 350 S C 0.610 175.264 174.600 0.089 0.000 1.206 350 S CA 0.028 58.287 58.200 0.099 0.000 0.875 350 S CB 0.856 64.087 63.200 0.052 0.000 1.248 350 S HN 0.099 nan 8.310 nan 0.000 0.555 351 S N 1.124 116.854 115.700 0.050 0.000 2.387 351 S HA 0.148 4.618 4.470 0.000 0.000 0.221 351 S C 1.040 175.668 174.600 0.046 0.000 1.041 351 S CA 0.603 58.833 58.200 0.049 0.000 0.959 351 S CB -1.262 61.956 63.200 0.030 0.000 0.843 351 S HN 1.492 nan 8.310 nan 0.000 0.488 352 S N 2.695 118.400 115.700 0.008 0.000 2.537 352 S HA 0.149 4.619 4.470 0.000 0.000 0.286 352 S C -0.260 174.294 174.600 -0.078 0.000 1.299 352 S CA -0.547 57.642 58.200 -0.018 0.000 1.067 352 S CB 0.063 63.236 63.200 -0.045 0.000 0.864 352 S HN 0.354 nan 8.310 nan 0.000 0.494 353 E N 2.557 122.760 120.200 0.005 0.000 2.029 353 E HA 0.322 4.672 4.350 0.000 0.000 0.276 353 E C -0.546 175.871 176.600 -0.305 0.000 1.163 353 E CA 0.080 56.492 56.400 0.020 0.000 0.909 353 E CB 0.158 30.167 29.700 0.514 0.000 1.046 353 E HN 0.639 nan 8.360 nan 0.000 0.406 354 L N 4.049 124.724 121.223 -0.913 0.000 2.639 354 L HA 0.303 4.643 4.340 0.000 0.000 0.264 354 L C -1.796 174.464 176.870 -1.016 0.000 0.948 354 L CA -0.702 53.750 54.840 -0.646 0.000 0.912 354 L CB 1.177 43.008 42.059 -0.379 0.000 1.294 354 L HN 0.408 nan 8.230 nan 0.000 0.412 355 Y N 2.171 122.324 120.300 -0.245 0.000 2.442 355 Y HA 0.304 4.854 4.550 0.000 0.000 0.344 355 Y C 0.193 175.929 175.900 -0.274 0.000 0.976 355 Y CA -0.709 57.190 58.100 -0.335 0.000 1.040 355 Y CB 1.803 40.055 38.460 -0.347 0.000 1.228 355 Y HN 0.483 nan 8.280 nan 0.000 0.451 356 N N 1.919 120.521 118.700 -0.164 0.000 2.468 356 N HA -0.069 4.671 4.740 0.000 0.000 0.265 356 N C -0.169 175.345 175.510 0.007 0.000 1.199 356 N CA -0.160 52.824 53.050 -0.111 0.000 0.928 356 N CB 0.671 39.074 38.487 -0.139 0.000 1.059 356 N HN 0.739 nan 8.380 nan 0.000 0.467 357 W N 6.037 127.218 121.300 -0.199 0.000 2.857 357 W HA 0.205 4.865 4.660 0.000 0.000 0.301 357 W C -0.115 176.393 176.519 -0.019 0.000 1.047 357 W CA 0.638 57.912 57.345 -0.119 0.000 1.671 357 W CB -0.445 28.941 29.460 -0.123 0.000 1.225 357 W HN 0.439 nan 8.180 nan 0.000 0.501 358 F N -0.595 119.277 119.950 -0.129 0.000 2.650 358 F HA 0.611 5.138 4.527 0.000 0.000 0.320 358 F C -0.630 175.031 175.800 -0.231 0.000 1.091 358 F CA -1.212 56.642 58.000 -0.243 0.000 0.962 358 F CB 1.336 40.084 39.000 -0.420 0.000 1.363 358 F HN -0.145 nan 8.300 nan 0.000 0.482 359 T N 3.302 117.844 114.554 -0.020 0.000 3.050 359 T HA 0.524 4.874 4.350 0.000 0.000 0.310 359 T C -1.329 173.379 174.700 0.015 0.000 0.978 359 T CA -0.735 61.295 62.100 -0.117 0.000 1.013 359 T CB 0.460 69.268 68.868 -0.100 0.000 1.000 359 T HN 1.015 nan 8.240 nan 0.000 0.447 360 L N 3.554 124.763 121.223 -0.024 0.000 2.275 360 L HA 0.892 5.232 4.340 0.000 0.000 0.288 360 L C -0.547 176.295 176.870 -0.047 0.000 1.046 360 L CA -0.617 54.217 54.840 -0.010 0.000 0.805 360 L CB 1.246 43.278 42.059 -0.045 0.000 1.193 360 L HN 0.577 nan 8.230 nan 0.000 0.426 361 T N 0.336 114.893 114.554 0.005 0.000 2.930 361 T HA 0.388 4.738 4.350 0.000 0.000 0.290 361 T C 0.067 174.795 174.700 0.047 0.000 1.052 361 T CA -0.736 61.374 62.100 0.016 0.000 1.017 361 T CB 1.340 70.218 68.868 0.016 0.000 1.137 361 T HN 0.830 nan 8.240 nan 0.000 0.511 362 N N 1.038 119.768 118.700 0.050 0.000 2.708 362 N HA -0.125 4.615 4.740 0.000 0.000 0.255 362 N C -0.646 174.924 175.510 0.100 0.000 1.046 362 N CA -0.102 52.986 53.050 0.063 0.000 0.715 362 N CB -0.965 37.553 38.487 0.051 0.000 0.895 362 N HN 0.521 nan 8.380 nan 0.000 0.545 363 L N 0.505 121.808 121.223 0.132 0.000 2.453 363 L HA 0.172 4.512 4.340 0.000 0.000 0.272 363 L C 0.847 177.793 176.870 0.127 0.000 1.182 363 L CA 0.332 55.304 54.840 0.221 0.000 0.858 363 L CB 0.375 42.616 42.059 0.303 0.000 1.120 363 L HN -0.052 nan 8.230 nan 0.000 0.474 364 K N 4.031 124.488 120.400 0.096 0.000 2.419 364 K HA 0.368 4.688 4.320 0.000 0.000 0.244 364 K C -2.352 174.250 176.600 0.003 0.000 1.045 364 K CA -1.876 54.434 56.287 0.039 0.000 1.004 364 K CB 0.966 33.480 32.500 0.024 0.000 1.376 364 K HN 0.325 nan 8.250 nan 0.000 0.460 365 P HA -0.007 nan 4.420 nan 0.000 0.275 365 P C -0.160 177.130 177.300 -0.016 0.000 1.228 365 P CA -0.279 62.816 63.100 -0.009 0.000 0.786 365 P CB 0.816 32.524 31.700 0.013 0.000 0.927 366 D N 1.694 122.078 120.400 -0.027 0.000 2.478 366 D HA -0.092 4.548 4.640 0.000 0.000 0.234 366 D C 1.149 177.442 176.300 -0.012 0.000 1.154 366 D CA 0.025 54.011 54.000 -0.022 0.000 0.874 366 D CB 0.995 41.781 40.800 -0.024 0.000 1.198 366 D HN 0.361 nan 8.370 nan 0.000 0.455 367 A N 3.829 126.643 122.820 -0.010 0.000 1.917 367 A HA -0.297 4.023 4.320 0.000 0.000 0.219 367 A C 1.853 179.434 177.584 -0.005 0.000 1.182 367 A CA 2.131 54.165 52.037 -0.006 0.000 0.633 367 A CB -0.591 18.405 19.000 -0.006 0.000 0.819 367 A HN 0.757 nan 8.150 nan 0.000 0.448 368 N N -0.826 117.869 118.700 -0.008 0.000 2.240 368 N HA -0.029 4.711 4.740 0.000 0.000 0.187 368 N C 1.675 177.181 175.510 -0.007 0.000 1.042 368 N CA 1.956 55.002 53.050 -0.007 0.000 0.861 368 N CB -0.675 37.806 38.487 -0.010 0.000 1.026 368 N HN 0.444 nan 8.380 nan 0.000 0.441 369 T N -1.355 113.193 114.554 -0.010 0.000 3.035 369 T HA 0.159 4.509 4.350 0.000 0.000 0.268 369 T C 1.448 176.147 174.700 -0.003 0.000 1.109 369 T CA 0.710 62.805 62.100 -0.008 0.000 1.119 369 T CB -0.528 68.331 68.868 -0.014 0.000 0.900 369 T HN 0.440 nan 8.240 nan 0.000 0.503 370 G N 1.160 109.958 108.800 -0.002 0.000 2.225 370 G HA2 -0.217 3.743 3.960 0.000 0.000 0.267 370 G HA3 -0.217 3.743 3.960 0.000 0.000 0.267 370 G C 0.046 174.949 174.900 0.006 0.000 1.024 370 G CA 0.197 45.299 45.100 0.004 0.000 0.784 370 G HN 0.607 nan 8.290 nan 0.000 0.507 371 V N -0.049 119.864 119.914 -0.002 0.000 2.513 371 V HA 0.679 4.799 4.120 0.000 0.000 0.299 371 V C 0.460 176.544 176.094 -0.016 0.000 1.035 371 V CA -0.792 61.509 62.300 0.001 0.000 0.889 371 V CB 2.025 33.848 31.823 0.000 0.000 0.988 371 V HN 0.330 nan 8.190 nan 0.000 0.440 372 V N 3.640 123.547 119.914 -0.012 0.000 2.628 372 V HA 0.601 4.721 4.120 0.000 0.000 0.306 372 V C -0.566 175.475 176.094 -0.088 0.000 1.045 372 V CA -0.818 61.412 62.300 -0.117 0.000 0.905 372 V CB 2.046 33.785 31.823 -0.140 0.000 0.997 372 V HN 0.868 nan 8.190 nan 0.000 0.436 373 N N 2.545 121.127 118.700 -0.197 0.000 2.399 373 N HA 0.682 5.422 4.740 0.000 0.000 0.284 373 N C -1.322 174.108 175.510 -0.134 0.000 1.025 373 N CA -0.268 52.781 53.050 -0.002 0.000 0.885 373 N CB 1.514 40.072 38.487 0.118 0.000 1.339 373 N HN 0.503 nan 8.380 nan 0.000 0.487 374 F N 0.091 120.179 119.950 0.230 0.000 2.492 374 F HA 0.421 4.948 4.527 0.000 0.000 0.327 374 F C 0.388 176.322 175.800 0.224 0.000 1.079 374 F CA -0.660 57.498 58.000 0.263 0.000 0.967 374 F CB 1.551 40.749 39.000 0.330 0.000 1.169 374 F HN 0.157 nan 8.300 nan 0.000 0.472 375 D N 3.579 124.196 120.400 0.361 0.000 2.462 375 D HA 0.348 4.988 4.640 0.000 0.000 0.245 375 D C -0.492 175.969 176.300 0.268 0.000 1.122 375 D CA -0.065 54.045 54.000 0.183 0.000 0.864 375 D CB 1.626 42.449 40.800 0.038 0.000 1.098 375 D HN 0.334 nan 8.370 nan 0.000 0.541 376 I N 4.180 124.872 120.570 0.204 0.000 2.301 376 I HA 0.144 4.314 4.170 0.000 0.000 0.292 376 I C -1.659 174.553 176.117 0.158 0.000 1.046 376 I CA -1.707 59.714 61.300 0.203 0.000 1.282 376 I CB 1.010 39.101 38.000 0.150 0.000 1.409 376 I HN 0.005 nan 8.210 nan 0.000 0.484 377 P HA -0.136 nan 4.420 nan 0.000 0.215 377 P C 0.986 178.257 177.300 -0.048 0.000 1.165 377 P CA 1.210 64.241 63.100 -0.114 0.000 0.840 377 P CB 0.296 31.603 31.700 -0.655 0.000 0.556 378 G N -4.261 104.445 108.800 -0.156 0.000 3.668 378 G HA2 0.132 4.092 3.960 0.000 0.000 0.185 378 G HA3 0.132 4.092 3.960 0.000 0.000 0.185 378 G C -0.873 174.106 174.900 0.132 0.000 1.159 378 G CA -0.022 45.110 45.100 0.052 0.000 0.875 378 G HN 0.384 nan 8.290 nan 0.000 0.689 379 Y N 0.611 121.041 120.300 0.216 0.000 2.377 379 Y HA 0.776 5.326 4.550 0.000 0.000 0.339 379 Y C 0.079 176.213 175.900 0.389 0.000 1.011 379 Y CA -2.260 55.984 58.100 0.240 0.000 1.093 379 Y CB 0.920 39.448 38.460 0.113 0.000 1.201 379 Y HN -0.102 nan 8.280 nan 0.000 0.455 380 I N 6.699 127.552 120.570 0.471 0.000 2.533 380 I HA 0.128 4.298 4.170 0.000 0.000 0.284 380 I C 0.044 176.380 176.117 0.365 0.000 1.109 380 I CA 0.344 61.685 61.300 0.069 0.000 1.412 380 I CB 0.002 37.713 38.000 -0.481 0.000 1.396 380 I HN 0.831 nan 8.210 nan 0.000 0.543 381 H N 4.063 123.337 119.070 0.340 0.000 2.932 381 H HA 0.251 4.807 4.556 0.000 0.000 0.307 381 H C -1.455 174.171 175.328 0.497 0.000 1.391 381 H CA -1.250 55.028 56.048 0.384 0.000 1.130 381 H CB 0.610 30.728 29.762 0.594 0.000 1.836 381 H HN 0.395 nan 8.280 nan 0.000 0.522 382 D N 1.646 122.189 120.400 0.238 0.000 2.385 382 D HA 0.052 4.692 4.640 0.000 0.000 0.260 382 D C -0.203 176.015 176.300 -0.136 0.000 1.326 382 D CA 0.306 54.361 54.000 0.092 0.000 1.023 382 D CB -0.153 40.707 40.800 0.100 0.000 1.083 382 D HN 0.200 nan 8.370 nan 0.000 0.517 383 F N 2.108 121.735 119.950 -0.538 0.000 2.572 383 F HA 0.258 4.785 4.527 0.000 0.000 0.370 383 F C -0.003 175.471 175.800 -0.543 0.000 1.103 383 F CA -0.306 57.209 58.000 -0.807 0.000 1.286 383 F CB 0.619 38.702 39.000 -1.529 0.000 1.105 383 F HN 0.314 nan 8.300 nan 0.000 0.583 384 A N 4.306 126.406 122.820 -1.201 0.000 2.530 384 A HA 0.539 4.859 4.320 0.000 0.000 0.297 384 A C -0.991 176.129 177.584 -0.774 0.000 1.059 384 A CA -0.115 51.475 52.037 -0.744 0.000 0.782 384 A CB 0.575 19.383 19.000 -0.320 0.000 1.301 384 A HN 1.060 nan 8.150 nan 0.000 0.394 385 S N 1.211 116.590 115.700 -0.534 0.000 2.806 385 S HA 0.743 5.213 4.470 0.000 0.000 0.315 385 S C 0.127 174.667 174.600 -0.100 0.000 1.127 385 S CA -0.183 57.852 58.200 -0.274 0.000 0.918 385 S CB 1.508 64.661 63.200 -0.079 0.000 1.240 385 S HN 0.918 nan 8.310 nan 0.000 0.552 386 K N -0.629 119.738 120.400 -0.055 0.000 2.478 386 K HA 0.368 4.688 4.320 0.000 0.000 0.205 386 K C -0.872 175.725 176.600 -0.004 0.000 1.033 386 K CA -0.415 55.855 56.287 -0.028 0.000 1.091 386 K CB 0.112 32.588 32.500 -0.040 0.000 0.844 386 K HN 0.385 nan 8.250 nan 0.000 0.507 387 D N 1.440 121.854 120.400 0.023 0.000 2.571 387 D HA 0.285 4.925 4.640 0.000 0.000 0.239 387 D C -0.228 176.177 176.300 0.176 0.000 1.267 387 D CA 0.083 54.088 54.000 0.009 0.000 0.823 387 D CB 1.313 42.001 40.800 -0.187 0.000 1.056 387 D HN 0.365 nan 8.370 nan 0.000 0.494 388 A N -0.660 122.288 122.820 0.213 0.000 2.483 388 A HA 0.548 4.868 4.320 0.000 0.000 0.294 388 A C -1.092 176.570 177.584 0.131 0.000 1.077 388 A CA -0.620 51.559 52.037 0.237 0.000 0.633 388 A CB 0.869 20.108 19.000 0.398 0.000 1.318 388 A HN -0.114 nan 8.150 nan 0.000 0.455 389 T N 1.515 116.127 114.554 0.096 0.000 3.042 389 T HA 0.473 4.823 4.350 0.000 0.000 0.356 389 T C -0.509 174.226 174.700 0.058 0.000 1.233 389 T CA -0.143 61.992 62.100 0.058 0.000 1.038 389 T CB 0.306 69.200 68.868 0.044 0.000 1.089 389 T HN 0.635 nan 8.240 nan 0.000 0.531 390 V N 4.318 124.264 119.914 0.053 0.000 2.508 390 V HA 0.250 4.370 4.120 0.000 0.000 0.281 390 V C 0.628 176.751 176.094 0.049 0.000 1.041 390 V CA -0.072 62.267 62.300 0.065 0.000 1.016 390 V CB 0.872 32.705 31.823 0.018 0.000 0.984 390 V HN 0.824 nan 8.190 nan 0.000 0.478 391 T N 7.224 121.822 114.554 0.074 0.000 2.788 391 T HA 0.558 4.908 4.350 0.000 0.000 0.296 391 T C -0.286 174.461 174.700 0.077 0.000 1.009 391 T CA -0.337 61.796 62.100 0.055 0.000 0.949 391 T CB 0.621 69.511 68.868 0.038 0.000 0.946 391 T HN 0.313 nan 8.240 nan 0.000 0.453 392 L N 2.742 124.004 121.223 0.065 0.000 2.350 392 L HA 0.716 5.056 4.340 0.000 0.000 0.275 392 L C 0.795 177.703 176.870 0.064 0.000 1.099 392 L CA -0.651 54.241 54.840 0.087 0.000 0.808 392 L CB 0.887 42.988 42.059 0.070 0.000 1.149 392 L HN 0.691 nan 8.230 nan 0.000 0.442 393 A N 2.190 125.052 122.820 0.070 0.000 2.247 393 A HA 0.845 5.165 4.320 0.000 0.000 0.313 393 A C -0.393 177.177 177.584 -0.023 0.000 1.109 393 A CA -0.421 51.629 52.037 0.021 0.000 0.890 393 A CB 1.140 20.135 19.000 -0.007 0.000 1.239 393 A HN 0.594 nan 8.150 nan 0.000 0.506 394 S N 0.697 116.349 115.700 -0.081 0.000 2.619 394 S HA 0.603 5.073 4.470 0.000 0.000 0.280 394 S C -1.097 173.226 174.600 -0.462 0.000 1.150 394 S CA -0.873 57.175 58.200 -0.254 0.000 0.978 394 S CB 1.070 64.264 63.200 -0.010 0.000 1.041 394 S HN 0.830 nan 8.310 nan 0.000 0.485 395 N N 1.846 119.994 118.700 -0.920 0.000 2.823 395 N HA 0.316 5.056 4.740 0.000 0.000 0.251 395 N C -2.921 171.939 175.510 -1.084 0.000 1.392 395 N CA -1.483 51.106 53.050 -0.769 0.000 0.864 395 N CB 1.127 39.462 38.487 -0.254 0.000 1.481 395 N HN 0.146 nan 8.380 nan 0.000 0.508 396 P HA -0.196 nan 4.420 nan 0.000 0.217 396 P C 1.604 178.792 177.300 -0.186 0.000 1.148 396 P CA 0.968 64.022 63.100 -0.077 0.000 0.834 396 P CB 0.412 32.201 31.700 0.148 0.000 0.783 397 L N 0.955 121.838 121.223 -0.567 0.000 2.027 397 L HA -0.131 4.209 4.340 0.000 0.000 0.206 397 L C 2.676 179.257 176.870 -0.481 0.000 1.074 397 L CA 2.538 56.939 54.840 -0.730 0.000 0.745 397 L CB -1.559 39.806 42.059 -1.158 0.000 0.898 397 L HN 0.030 nan 8.230 nan 0.000 0.433 398 S N -1.531 113.868 115.700 -0.501 0.000 2.400 398 S HA -0.215 4.255 4.470 0.000 0.000 0.232 398 S C 1.837 176.343 174.600 -0.156 0.000 1.025 398 S CA 1.080 59.059 58.200 -0.369 0.000 0.993 398 S CB -0.967 61.998 63.200 -0.393 0.000 0.808 398 S HN 0.560 nan 8.310 nan 0.000 0.478 399 W N 0.982 122.218 121.300 -0.107 0.000 2.444 399 W HA 0.281 4.941 4.660 0.000 0.000 0.308 399 W C 2.243 178.721 176.519 -0.069 0.000 1.183 399 W CA -0.328 56.982 57.345 -0.059 0.000 1.340 399 W CB -1.488 27.950 29.460 -0.038 0.000 1.138 399 W HN 0.373 nan 8.180 nan 0.000 0.510 400 L N 0.375 121.654 121.223 0.094 0.000 2.187 400 L HA -0.162 4.178 4.340 0.000 0.000 0.213 400 L C 2.139 178.992 176.870 -0.028 0.000 1.100 400 L CA 1.482 56.273 54.840 -0.081 0.000 0.765 400 L CB -0.965 40.892 42.059 -0.337 0.000 0.904 400 L HN -0.250 nan 8.230 nan 0.000 0.437 401 V N -0.676 119.231 119.914 -0.012 0.000 2.379 401 V HA -0.189 3.931 4.120 0.000 0.000 0.245 401 V C 2.558 178.671 176.094 0.032 0.000 1.044 401 V CA 1.501 63.817 62.300 0.028 0.000 1.036 401 V CB -0.778 30.873 31.823 -0.287 0.000 0.664 401 V HN 0.565 nan 8.190 nan 0.000 0.453 402 A N -0.603 122.257 122.820 0.066 0.000 2.119 402 A HA 0.305 4.625 4.320 0.000 0.000 0.216 402 A C 1.939 179.749 177.584 0.376 0.000 1.152 402 A CA 1.146 53.352 52.037 0.282 0.000 0.708 402 A CB -0.249 18.892 19.000 0.235 0.000 0.805 402 A HN 0.542 nan 8.150 nan 0.000 0.460 403 A N -1.136 121.857 122.820 0.288 0.000 2.507 403 A HA 0.509 4.829 4.320 0.000 0.000 0.270 403 A C 0.515 178.290 177.584 0.318 0.000 1.318 403 A CA 0.281 52.489 52.037 0.285 0.000 0.924 403 A CB -0.105 19.034 19.000 0.231 0.000 1.061 403 A HN 0.185 nan 8.150 nan 0.000 0.516 404 T N -2.232 112.518 114.554 0.327 0.000 2.916 404 T HA 0.486 4.836 4.350 0.000 0.000 0.305 404 T C 1.293 176.117 174.700 0.206 0.000 1.119 404 T CA 0.161 62.459 62.100 0.331 0.000 1.008 404 T CB 1.673 70.833 68.868 0.488 0.000 1.129 404 T HN 0.236 nan 8.240 nan 0.000 0.480 405 G N 1.164 109.946 108.800 -0.031 0.000 2.394 405 G HA2 0.058 4.018 3.960 0.000 0.000 0.214 405 G HA3 0.058 4.018 3.960 0.000 0.000 0.214 405 G C -0.284 174.468 174.900 -0.248 0.000 1.176 405 G CA 0.517 45.286 45.100 -0.553 0.000 0.786 405 G HN 0.602 nan 8.290 nan 0.000 0.533 406 W N -0.367 121.064 121.300 0.217 0.000 2.864 406 W HA 0.659 5.319 4.660 0.000 0.000 0.343 406 W C -0.735 176.060 176.519 0.459 0.000 1.109 406 W CA -0.810 56.678 57.345 0.238 0.000 1.192 406 W CB 1.138 30.694 29.460 0.159 0.000 1.426 406 W HN 0.373 nan 8.180 nan 0.000 0.529 407 H N -0.455 118.948 119.070 0.556 0.000 3.026 407 H HA 0.595 5.151 4.556 0.000 0.000 0.352 407 H C -2.120 173.439 175.328 0.385 0.000 1.090 407 H CA -1.364 54.880 56.048 0.327 0.000 1.268 407 H CB 1.412 31.129 29.762 -0.074 0.000 1.816 407 H HN 0.471 nan 8.280 nan 0.000 0.518 408 Y N 2.855 123.399 120.300 0.406 0.000 2.470 408 Y HA 0.701 5.251 4.550 0.000 0.000 0.341 408 Y C -0.497 175.527 175.900 0.208 0.000 1.021 408 Y CA 0.284 58.564 58.100 0.301 0.000 1.025 408 Y CB 1.837 40.483 38.460 0.309 0.000 1.266 408 Y HN 1.361 nan 8.280 nan 0.000 0.448 409 G N 3.869 112.475 108.800 -0.322 0.000 2.341 409 G HA2 0.259 4.219 3.960 0.000 0.000 0.293 409 G HA3 0.259 4.219 3.960 0.000 0.000 0.293 409 G C -2.146 172.624 174.900 -0.217 0.000 1.298 409 G CA -0.979 43.966 45.100 -0.258 0.000 0.868 409 G HN 0.784 nan 8.290 nan 0.000 0.540 410 E N -1.017 119.105 120.200 -0.129 0.000 2.195 410 E HA 0.697 5.047 4.350 0.000 0.000 0.271 410 E C -0.143 176.414 176.600 -0.073 0.000 0.923 410 E CA -0.847 55.498 56.400 -0.092 0.000 0.790 410 E CB 2.038 31.701 29.700 -0.062 0.000 1.155 410 E HN 1.146 nan 8.360 nan 0.000 0.402 411 V N 0.064 119.934 119.914 -0.073 0.000 3.130 411 V HA 0.604 4.724 4.120 0.000 0.000 0.310 411 V C -1.262 174.804 176.094 -0.046 0.000 1.158 411 V CA -1.056 61.195 62.300 -0.081 0.000 1.029 411 V CB 2.103 33.841 31.823 -0.141 0.000 1.057 411 V HN 0.594 nan 8.190 nan 0.000 0.436 412 D N 2.366 122.741 120.400 -0.042 0.000 2.381 412 D HA 0.560 5.200 4.640 0.000 0.000 0.235 412 D C -0.344 175.947 176.300 -0.014 0.000 1.068 412 D CA -0.040 53.948 54.000 -0.019 0.000 0.832 412 D CB 1.748 42.536 40.800 -0.020 0.000 1.101 412 D HN 0.642 nan 8.370 nan 0.000 0.515 413 L N 2.083 123.320 121.223 0.022 0.000 2.385 413 L HA 0.232 4.572 4.340 0.000 0.000 0.281 413 L C -0.102 176.777 176.870 0.015 0.000 1.106 413 L CA -0.472 54.396 54.840 0.047 0.000 0.856 413 L CB 0.353 42.483 42.059 0.118 0.000 1.186 413 L HN 0.347 nan 8.230 nan 0.000 0.453 414 C N 5.490 124.773 119.300 -0.028 0.000 2.158 414 C HA 0.346 4.806 4.460 0.000 0.000 0.350 414 C C 0.773 175.718 174.990 -0.076 0.000 1.064 414 C CA -0.891 58.096 59.018 -0.051 0.000 1.507 414 C CB -1.215 26.478 27.740 -0.079 0.000 1.934 414 C HN 0.445 nan 8.230 nan 0.000 0.479 415 I N 3.471 124.019 120.570 -0.036 0.000 2.612 415 I HA 0.475 4.645 4.170 0.000 0.000 0.295 415 I C 0.601 176.681 176.117 -0.063 0.000 1.011 415 I CA 0.520 61.793 61.300 -0.045 0.000 1.326 415 I CB 1.272 39.317 38.000 0.074 0.000 1.427 415 I HN 0.697 nan 8.210 nan 0.000 0.537 416 S N 5.407 121.058 115.700 -0.082 0.000 2.563 416 S HA 0.667 5.137 4.470 0.000 0.000 0.279 416 S C -1.444 173.089 174.600 -0.112 0.000 1.155 416 S CA -0.975 57.101 58.200 -0.207 0.000 0.928 416 S CB 1.448 64.529 63.200 -0.198 0.000 1.107 416 S HN 0.717 nan 8.310 nan 0.000 0.462 417 W N 0.414 121.639 121.300 -0.124 0.000 3.083 417 W HA 0.822 5.482 4.660 0.000 0.000 0.333 417 W C -1.030 175.451 176.519 -0.062 0.000 1.217 417 W CA -0.942 56.333 57.345 -0.117 0.000 1.170 417 W CB 1.234 30.615 29.460 -0.132 0.000 1.437 417 W HN 0.785 nan 8.180 nan 0.000 0.557 418 S N 1.064 116.882 115.700 0.198 0.000 2.548 418 S HA 0.709 5.179 4.470 0.000 0.000 0.286 418 S C -0.999 173.708 174.600 0.178 0.000 1.098 418 S CA -0.533 57.734 58.200 0.112 0.000 0.930 418 S CB 1.767 64.974 63.200 0.011 0.000 1.070 418 S HN 0.447 nan 8.310 nan 0.000 0.480 419 R N 1.383 121.975 120.500 0.152 0.000 2.573 419 R HA 0.628 4.968 4.340 0.000 0.000 0.272 419 R C 1.017 177.353 176.300 0.060 0.000 1.009 419 R CA -0.253 55.926 56.100 0.133 0.000 1.059 419 R CB 0.866 31.256 30.300 0.149 0.000 1.112 419 R HN 0.692 nan 8.270 nan 0.000 0.517 420 S N 1.014 116.743 115.700 0.049 0.000 2.310 420 S HA 0.078 4.548 4.470 0.000 0.000 0.205 420 S C -0.254 174.350 174.600 0.007 0.000 1.020 420 S CA 0.444 58.659 58.200 0.025 0.000 0.939 420 S CB -0.207 63.010 63.200 0.027 0.000 0.919 420 S HN 0.441 nan 8.310 nan 0.000 0.501 421 K N 2.046 122.449 120.400 0.005 0.000 2.544 421 K HA -0.077 4.243 4.320 0.000 0.000 0.274 421 K C 0.132 176.718 176.600 -0.023 0.000 0.962 421 K CA 0.457 56.739 56.287 -0.007 0.000 0.946 421 K CB -0.019 32.477 32.500 -0.006 0.000 0.905 421 K HN 0.400 nan 8.250 nan 0.000 0.521 422 Q N -0.035 119.750 119.800 -0.025 0.000 2.428 422 Q HA -0.037 4.304 4.340 0.000 0.000 0.276 422 Q C 1.456 177.424 176.000 -0.053 0.000 1.059 422 Q CA 0.202 55.985 55.803 -0.033 0.000 0.923 422 Q CB 0.470 29.192 28.738 -0.027 0.000 1.283 422 Q HN 0.743 nan 8.270 nan 0.000 0.447 423 A N 2.396 125.178 122.820 -0.064 0.000 1.954 423 A HA -0.368 3.952 4.320 0.000 0.000 0.222 423 A C 2.022 179.540 177.584 -0.109 0.000 1.199 423 A CA 2.515 54.495 52.037 -0.095 0.000 0.657 423 A CB -0.791 18.161 19.000 -0.080 0.000 0.823 423 A HN 0.926 nan 8.150 nan 0.000 0.463 424 Q N -1.258 118.499 119.800 -0.071 0.000 2.119 424 Q HA 0.128 4.468 4.340 0.000 0.000 0.201 424 Q C 1.941 177.908 176.000 -0.055 0.000 0.972 424 Q CA 1.517 57.284 55.803 -0.060 0.000 0.847 424 Q CB -0.438 28.279 28.738 -0.035 0.000 0.903 424 Q HN 0.541 nan 8.270 nan 0.000 0.433 425 A N 0.612 123.404 122.820 -0.046 0.000 2.169 425 A HA 0.022 4.342 4.320 0.000 0.000 0.212 425 A C 0.698 178.264 177.584 -0.030 0.000 1.153 425 A CA -0.156 51.864 52.037 -0.027 0.000 0.756 425 A CB -0.096 18.895 19.000 -0.014 0.000 0.813 425 A HN 0.425 nan 8.150 nan 0.000 0.471 426 Q N 0.706 120.464 119.800 -0.070 0.000 2.315 426 Q HA 0.267 4.607 4.340 0.000 0.000 0.289 426 Q C -0.245 175.731 176.000 -0.041 0.000 1.044 426 Q CA 0.710 56.469 55.803 -0.073 0.000 0.920 426 Q CB 0.238 28.876 28.738 -0.168 0.000 1.214 426 Q HN 0.789 nan 8.270 nan 0.000 0.392 427 E N 0.912 121.163 120.200 0.085 0.000 2.430 427 E HA 0.808 5.158 4.350 0.000 0.000 0.279 427 E C -0.380 176.364 176.600 0.240 0.000 1.003 427 E CA -0.773 55.748 56.400 0.202 0.000 0.801 427 E CB 1.670 31.444 29.700 0.124 0.000 1.313 427 E HN 0.657 nan 8.360 nan 0.000 0.459 428 G N 0.251 109.196 108.800 0.242 0.000 2.316 428 G HA2 0.370 4.330 3.960 0.000 0.000 0.349 428 G HA3 0.370 4.330 3.960 0.000 0.000 0.349 428 G C -1.044 173.889 174.900 0.054 0.000 1.274 428 G CA -0.348 44.831 45.100 0.132 0.000 1.018 428 G HN 1.489 nan 8.290 nan 0.000 0.486 429 S N -2.240 113.452 115.700 -0.015 0.000 2.565 429 S HA 0.751 5.222 4.470 0.000 0.000 0.274 429 S C -1.175 173.341 174.600 -0.141 0.000 1.144 429 S CA -0.248 57.902 58.200 -0.083 0.000 0.849 429 S CB 1.770 64.925 63.200 -0.076 0.000 1.103 429 S HN 1.816 nan 8.310 nan 0.000 0.455 430 V N 1.101 120.896 119.914 -0.198 0.000 2.914 430 V HA 0.870 4.990 4.120 0.000 0.000 0.314 430 V C -0.617 175.424 176.094 -0.089 0.000 1.084 430 V CA -0.666 61.477 62.300 -0.260 0.000 0.963 430 V CB 2.260 33.653 31.823 -0.717 0.000 1.025 430 V HN 1.049 nan 8.190 nan 0.000 0.432 431 S N 3.717 119.400 115.700 -0.027 0.000 2.733 431 S HA 0.676 5.146 4.470 0.000 0.000 0.294 431 S C -0.770 173.827 174.600 -0.004 0.000 1.149 431 S CA -0.389 57.809 58.200 -0.004 0.000 1.034 431 S CB 1.134 64.335 63.200 0.001 0.000 1.015 431 S HN 0.522 nan 8.310 nan 0.000 0.486 432 I N 3.172 123.724 120.570 -0.029 0.000 2.354 432 I HA 0.548 4.718 4.170 0.000 0.000 0.292 432 I C -0.156 175.863 176.117 -0.162 0.000 0.989 432 I CA -0.448 60.781 61.300 -0.119 0.000 1.188 432 I CB 1.774 39.771 38.000 -0.004 0.000 1.342 432 I HN 0.635 nan 8.210 nan 0.000 0.457 433 T N 0.212 114.651 114.554 -0.192 0.000 2.991 433 T HA 0.314 4.664 4.350 0.000 0.000 0.303 433 T C -0.360 174.291 174.700 -0.081 0.000 1.015 433 T CA -0.785 61.187 62.100 -0.214 0.000 1.007 433 T CB 1.360 70.025 68.868 -0.338 0.000 1.034 433 T HN 0.398 nan 8.240 nan 0.000 0.446 434 T N 4.818 119.347 114.554 -0.042 0.000 2.727 434 T HA 0.295 4.645 4.350 0.000 0.000 0.295 434 T C 0.271 175.079 174.700 0.179 0.000 0.915 434 T CA -0.382 61.743 62.100 0.042 0.000 1.066 434 T CB -0.109 68.785 68.868 0.042 0.000 0.891 434 T HN 0.556 nan 8.240 nan 0.000 0.516 435 N N 1.319 120.118 118.700 0.165 0.000 2.518 435 N HA 0.400 5.140 4.740 0.000 0.000 0.284 435 N C -0.354 175.293 175.510 0.229 0.000 1.230 435 N CA -0.595 52.594 53.050 0.231 0.000 0.941 435 N CB 1.752 40.242 38.487 0.006 0.000 1.219 435 N HN 0.495 nan 8.380 nan 0.000 0.560 436 Y N 0.679 121.033 120.300 0.090 0.000 2.941 436 Y HA 0.261 4.811 4.550 0.000 0.000 0.133 436 Y C 0.204 176.074 175.900 -0.050 0.000 0.874 436 Y CA 0.195 58.338 58.100 0.072 0.000 1.843 436 Y CB -0.020 38.572 38.460 0.219 0.000 1.233 436 Y HN 0.352 nan 8.280 nan 0.000 0.325 437 R N 2.283 122.478 120.500 -0.508 0.000 2.490 437 R HA 0.222 4.562 4.340 0.000 0.000 0.278 437 R C -1.055 175.028 176.300 -0.363 0.000 1.069 437 R CA -0.137 55.603 56.100 -0.601 0.000 1.080 437 R CB -0.139 29.799 30.300 -0.604 0.000 1.030 437 R HN 0.480 nan 8.270 nan 0.000 0.491 438 D N 1.569 121.789 120.400 -0.301 0.000 3.450 438 D HA -0.234 4.406 4.640 0.000 0.000 0.202 438 D C -0.526 175.723 176.300 -0.086 0.000 1.070 438 D CA 0.352 54.228 54.000 -0.207 0.000 0.743 438 D CB -0.132 40.585 40.800 -0.139 0.000 1.157 438 D HN 0.630 nan 8.370 nan 0.000 0.557 439 W N 1.748 122.972 121.300 -0.127 0.000 7.493 439 W HA -0.099 4.561 4.660 0.000 0.000 0.424 439 W C 1.195 177.601 176.519 -0.189 0.000 1.764 439 W CA 0.167 57.429 57.345 -0.140 0.000 1.181 439 W CB -0.390 29.014 29.460 -0.094 0.000 2.901 439 W HN 0.712 nan 8.180 nan 0.000 1.529 440 G N -0.227 108.691 108.800 0.197 0.000 3.107 440 G HA2 0.623 4.583 3.960 0.000 0.000 0.233 440 G HA3 0.623 4.583 3.960 0.000 0.000 0.233 440 G C 0.169 174.966 174.900 -0.171 0.000 1.168 440 G CA -0.077 45.007 45.100 -0.027 0.000 0.801 440 G HN 0.362 nan 8.290 nan 0.000 0.605 441 A N -1.509 121.234 122.820 -0.128 0.000 2.147 441 A HA 0.415 4.735 4.320 0.000 0.000 0.211 441 A C 0.230 177.671 177.584 -0.238 0.000 1.160 441 A CA 0.058 51.933 52.037 -0.270 0.000 0.781 441 A CB -0.322 18.637 19.000 -0.069 0.000 0.842 441 A HN 0.387 nan 8.150 nan 0.000 0.475 442 Y N 0.979 121.159 120.300 -0.200 0.000 2.745 442 Y HA 0.274 4.824 4.550 0.000 0.000 0.335 442 Y C 0.459 176.458 175.900 0.166 0.000 1.212 442 Y CA -0.093 58.014 58.100 0.011 0.000 1.535 442 Y CB -0.502 38.038 38.460 0.134 0.000 1.220 442 Y HN 0.603 nan 8.280 nan 0.000 0.531 443 W N 0.995 122.406 121.300 0.185 0.000 2.674 443 W HA 0.408 5.068 4.660 0.000 0.000 0.445 443 W C -2.378 174.185 176.519 0.072 0.000 0.804 443 W CA -1.135 56.288 57.345 0.130 0.000 1.253 443 W CB 0.484 30.033 29.460 0.148 0.000 1.407 443 W HN 0.312 nan 8.180 nan 0.000 0.624 444 Q N 1.826 121.655 119.800 0.048 0.000 2.429 444 Q HA 0.513 4.853 4.340 0.000 0.000 0.247 444 Q C -1.170 174.607 176.000 -0.371 0.000 0.915 444 Q CA 0.527 56.235 55.803 -0.157 0.000 0.971 444 Q CB 1.312 30.032 28.738 -0.029 0.000 1.468 444 Q HN 1.390 nan 8.270 nan 0.000 0.439 445 G N 2.053 110.573 108.800 -0.468 0.000 2.682 445 G HA2 0.641 4.601 3.960 0.000 0.000 0.290 445 G HA3 0.641 4.601 3.960 0.000 0.000 0.290 445 G C -1.835 172.902 174.900 -0.271 0.000 1.425 445 G CA -0.390 44.447 45.100 -0.439 0.000 0.807 445 G HN 0.547 nan 8.290 nan 0.000 0.482 446 Q N -1.054 118.628 119.800 -0.196 0.000 2.482 446 Q HA 0.677 5.017 4.340 0.000 0.000 0.286 446 Q C -1.459 174.501 176.000 -0.067 0.000 1.007 446 Q CA -0.863 54.875 55.803 -0.107 0.000 0.801 446 Q CB 2.293 30.994 28.738 -0.062 0.000 1.455 446 Q HN 1.171 nan 8.270 nan 0.000 0.398 447 A N 1.918 124.715 122.820 -0.039 0.000 2.337 447 A HA 0.903 5.223 4.320 0.000 0.000 0.331 447 A C -1.235 176.357 177.584 0.014 0.000 1.137 447 A CA -0.621 51.406 52.037 -0.018 0.000 0.807 447 A CB 1.384 20.366 19.000 -0.030 0.000 1.250 447 A HN 0.726 nan 8.150 nan 0.000 0.468 448 R N 1.342 121.867 120.500 0.042 0.000 2.538 448 R HA 0.410 4.750 4.340 0.000 0.000 0.292 448 R C 0.405 176.742 176.300 0.062 0.000 1.008 448 R CA -0.691 55.473 56.100 0.106 0.000 0.896 448 R CB 1.435 31.924 30.300 0.315 0.000 1.187 448 R HN 0.688 nan 8.270 nan 0.000 0.440 449 I N 0.219 120.737 120.570 -0.087 0.000 3.700 449 I HA 0.116 4.286 4.170 0.000 0.000 0.232 449 I C 0.402 176.157 176.117 -0.604 0.000 1.033 449 I CA 0.872 61.878 61.300 -0.490 0.000 1.525 449 I CB -0.521 37.075 38.000 -0.674 0.000 1.411 449 I HN 0.503 nan 8.210 nan 0.000 0.458 450 Y N 1.558 121.936 120.300 0.129 0.000 2.699 450 Y HA 0.438 4.988 4.550 0.000 0.000 0.282 450 Y C -0.782 175.102 175.900 -0.028 0.000 1.058 450 Y CA -1.760 56.374 58.100 0.056 0.000 1.194 450 Y CB -0.418 38.062 38.460 0.035 0.000 1.193 450 Y HN 0.208 nan 8.280 nan 0.000 0.562 451 D N 1.731 122.145 120.400 0.025 0.000 2.453 451 D HA 0.422 5.062 4.640 0.000 0.000 0.238 451 D C -0.469 175.711 176.300 -0.199 0.000 1.088 451 D CA -0.320 53.651 54.000 -0.047 0.000 0.854 451 D CB 1.923 42.730 40.800 0.011 0.000 1.076 451 D HN 0.100 nan 8.370 nan 0.000 0.533 452 L N 2.113 123.021 121.223 -0.524 0.000 2.784 452 L HA 0.482 4.822 4.340 0.000 0.000 0.241 452 L C 0.017 176.227 176.870 -1.100 0.000 1.352 452 L CA -0.802 53.177 54.840 -1.435 0.000 0.911 452 L CB -0.274 41.053 42.059 -1.221 0.000 1.227 452 L HN 0.314 nan 8.230 nan 0.000 0.501 453 R N -0.323 119.798 120.500 -0.632 0.000 4.287 453 R HA 0.757 5.097 4.340 0.000 0.000 0.240 453 R C -1.532 174.716 176.300 -0.086 0.000 1.008 453 R CA -0.836 55.066 56.100 -0.329 0.000 1.248 453 R CB 1.112 31.252 30.300 -0.267 0.000 1.227 453 R HN 0.165 nan 8.270 nan 0.000 0.590 454 R N 0.836 121.340 120.500 0.007 0.000 2.734 454 R HA 0.651 4.991 4.340 0.000 0.000 0.271 454 R C -1.694 174.628 176.300 0.037 0.000 1.021 454 R CA -0.453 55.680 56.100 0.054 0.000 0.893 454 R CB 2.458 32.844 30.300 0.144 0.000 1.244 454 R HN 0.811 nan 8.270 nan 0.000 0.464 455 T N 2.296 116.867 114.554 0.029 0.000 2.971 455 T HA 0.514 4.864 4.350 0.000 0.000 0.304 455 T C -1.556 173.157 174.700 0.023 0.000 1.038 455 T CA -0.923 61.187 62.100 0.017 0.000 1.007 455 T CB 1.531 70.394 68.868 -0.008 0.000 1.055 455 T HN 0.484 nan 8.240 nan 0.000 0.451 456 E N 1.689 121.906 120.200 0.029 0.000 2.274 456 E HA 0.573 4.923 4.350 0.000 0.000 0.269 456 E C -0.860 175.751 176.600 0.017 0.000 0.891 456 E CA -1.085 55.328 56.400 0.021 0.000 0.784 456 E CB 1.624 31.336 29.700 0.021 0.000 1.225 456 E HN 0.679 nan 8.360 nan 0.000 0.412 457 A N 3.468 126.293 122.820 0.008 0.000 2.520 457 A HA 0.277 4.597 4.320 0.000 0.000 0.245 457 A C 0.217 177.808 177.584 0.011 0.000 1.072 457 A CA 0.252 52.291 52.037 0.004 0.000 0.761 457 A CB 0.293 19.294 19.000 0.001 0.000 1.004 457 A HN 0.665 nan 8.150 nan 0.000 0.499 458 E N 1.958 122.165 120.200 0.011 0.000 2.372 458 E HA 0.517 4.867 4.350 0.000 0.000 0.279 458 E C -2.057 174.548 176.600 0.008 0.000 0.946 458 E CA -0.564 55.850 56.400 0.023 0.000 0.769 458 E CB 1.732 31.458 29.700 0.044 0.000 1.230 458 E HN 0.688 nan 8.360 nan 0.000 0.442 459 I N 3.277 123.855 120.570 0.014 0.000 2.466 459 I HA 0.402 4.572 4.170 0.000 0.000 0.289 459 I C -2.555 173.571 176.117 0.014 0.000 1.026 459 I CA -2.615 58.672 61.300 -0.023 0.000 1.078 459 I CB 2.283 40.238 38.000 -0.074 0.000 1.249 459 I HN 0.258 nan 8.210 nan 0.000 0.429 460 P HA -0.045 nan 4.420 nan 0.000 0.253 460 P C 0.091 177.497 177.300 0.177 0.000 1.170 460 P CA 0.160 63.326 63.100 0.110 0.000 0.806 460 P CB -0.306 31.480 31.700 0.144 0.000 0.775 461 I N 2.116 122.834 120.570 0.246 0.000 3.318 461 I HA -0.272 3.898 4.170 0.000 0.000 0.329 461 I C 0.068 176.436 176.117 0.419 0.000 1.071 461 I CA 0.105 61.601 61.300 0.327 0.000 1.569 461 I CB -1.131 37.072 38.000 0.339 0.000 1.168 461 I HN 0.220 nan 8.210 nan 0.000 0.491 462 F N 5.600 125.692 119.950 0.237 0.000 2.392 462 F HA 0.189 4.716 4.527 0.000 0.000 0.385 462 F C 0.945 176.862 175.800 0.196 0.000 1.032 462 F CA 0.736 58.860 58.000 0.206 0.000 1.008 462 F CB -0.688 38.414 39.000 0.170 0.000 0.915 462 F HN 0.600 nan 8.300 nan 0.000 0.532 463 L N 3.186 124.474 121.223 0.108 0.000 3.015 463 L HA -0.218 4.122 4.340 0.000 0.000 0.389 463 L C 1.021 177.873 176.870 -0.030 0.000 0.737 463 L CA 1.808 56.537 54.840 -0.184 0.000 3.213 463 L CB -1.963 39.861 42.059 -0.390 0.000 0.600 463 L HN 1.321 nan 8.230 nan 0.000 0.774 464 G N -0.672 108.255 108.800 0.212 0.000 2.441 464 G HA2 0.262 4.222 3.960 0.000 0.000 0.233 464 G HA3 0.262 4.222 3.960 0.000 0.000 0.233 464 G C -0.234 174.825 174.900 0.265 0.000 1.703 464 G CA 0.259 45.540 45.100 0.301 0.000 1.020 464 G HN 0.472 nan 8.290 nan 0.000 0.600 465 S N -0.797 114.974 115.700 0.118 0.000 2.686 465 S HA 0.639 5.109 4.470 0.000 0.000 0.270 465 S C 1.129 175.587 174.600 -0.238 0.000 1.194 465 S CA -0.241 57.893 58.200 -0.110 0.000 0.990 465 S CB 1.071 64.171 63.200 -0.166 0.000 1.029 465 S HN 1.017 nan 8.310 nan 0.000 0.560 466 Y N 1.032 121.104 120.300 -0.379 0.000 2.503 466 Y HA 0.595 5.145 4.550 0.000 0.000 0.277 466 Y C 0.281 176.110 175.900 -0.118 0.000 1.102 466 Y CA 0.566 58.563 58.100 -0.171 0.000 1.261 466 Y CB -0.294 38.102 38.460 -0.108 0.000 1.096 466 Y HN 0.747 nan 8.280 nan 0.000 0.546 467 A N -1.571 121.145 122.820 -0.173 0.000 2.581 467 A HA 0.520 4.840 4.320 0.000 0.000 0.290 467 A C 0.677 177.636 177.584 -1.043 0.000 1.119 467 A CA -0.527 51.082 52.037 -0.714 0.000 0.670 467 A CB -0.128 18.770 19.000 -0.171 0.000 1.280 467 A HN 0.648 nan 8.150 nan 0.000 0.425 468 G N 0.023 108.144 108.800 -1.131 0.000 2.447 468 G HA2 0.142 4.102 3.960 0.000 0.000 0.293 468 G HA3 0.142 4.102 3.960 0.000 0.000 0.293 468 G C 0.957 175.632 174.900 -0.374 0.000 0.894 468 G CA 1.075 45.859 45.100 -0.526 0.000 1.066 468 G HN 2.444 nan 8.290 nan 0.000 0.503 469 A N 0.107 122.637 122.820 -0.484 0.000 2.621 469 A HA 0.198 4.518 4.320 0.000 0.000 0.316 469 A C 2.267 179.881 177.584 0.050 0.000 1.789 469 A CA 1.880 53.904 52.037 -0.021 0.000 1.345 469 A CB -1.413 17.809 19.000 0.370 0.000 0.723 469 A HN 2.292 nan 8.150 nan 0.000 0.378 470 T N -0.814 113.732 114.554 -0.014 0.000 4.774 470 T HA -0.323 4.027 4.350 0.000 0.000 0.209 470 T C -0.427 174.324 174.700 0.085 0.000 1.556 470 T CA 1.829 63.951 62.100 0.036 0.000 1.258 470 T CB -2.697 66.212 68.868 0.067 0.000 1.317 470 T HN 0.855 nan 8.240 nan 0.000 0.618 471 P HA 0.607 nan 4.420 nan 0.000 0.332 471 P C 0.670 178.011 177.300 0.068 0.000 1.256 471 P CA -0.232 62.943 63.100 0.125 0.000 0.819 471 P CB 1.789 33.609 31.700 0.201 0.000 1.377 472 S N -1.534 114.168 115.700 0.004 0.000 2.474 472 S HA 0.038 4.508 4.470 0.000 0.000 0.235 472 S C 1.400 175.917 174.600 -0.137 0.000 0.997 472 S CA 0.778 58.917 58.200 -0.103 0.000 0.949 472 S CB -1.377 61.738 63.200 -0.142 0.000 0.766 472 S HN 0.701 nan 8.310 nan 0.000 0.517 473 G N 1.137 109.962 108.800 0.042 0.000 3.102 473 G HA2 0.503 4.463 3.960 0.000 0.000 0.264 473 G HA3 0.503 4.463 3.960 0.000 0.000 0.264 473 G C -0.242 174.820 174.900 0.270 0.000 0.788 473 G CA 0.229 45.449 45.100 0.200 0.000 2.029 473 G HN 0.490 nan 8.290 nan 0.000 0.608 474 A N 2.973 125.901 122.820 0.179 0.000 2.855 474 A HA 0.548 4.868 4.320 0.000 0.000 0.313 474 A C 0.455 178.136 177.584 0.161 0.000 1.173 474 A CA -0.727 51.436 52.037 0.210 0.000 0.753 474 A CB 0.201 19.309 19.000 0.179 0.000 1.200 474 A HN 0.726 nan 8.150 nan 0.000 0.442 475 L N 1.160 122.574 121.223 0.318 0.000 2.636 475 L HA 0.733 5.073 4.340 0.000 0.000 0.163 475 L C 1.439 178.418 176.870 0.181 0.000 1.052 475 L CA 0.459 55.516 54.840 0.360 0.000 1.170 475 L CB -0.485 41.788 42.059 0.357 0.000 1.864 475 L HN 1.353 nan 8.230 nan 0.000 0.472 476 G N 0.067 108.965 108.800 0.163 0.000 3.639 476 G HA2 -0.441 3.519 3.960 0.000 0.000 0.224 476 G HA3 -0.441 3.519 3.960 0.000 0.000 0.224 476 G C 0.389 175.321 174.900 0.055 0.000 1.339 476 G CA 0.870 46.030 45.100 0.100 0.000 0.933 476 G HN 1.254 nan 8.290 nan 0.000 0.568 477 K N 1.490 121.903 120.400 0.020 0.000 2.326 477 K HA 0.053 4.373 4.320 0.000 0.000 0.245 477 K C -0.336 176.219 176.600 -0.075 0.000 1.229 477 K CA 1.299 57.565 56.287 -0.035 0.000 1.238 477 K CB -0.148 32.291 32.500 -0.102 0.000 0.730 477 K HN 0.527 nan 8.250 nan 0.000 0.524 478 Q N 2.581 122.329 119.800 -0.086 0.000 2.278 478 Q HA 0.258 4.598 4.340 0.000 0.000 0.257 478 Q C -0.329 175.480 176.000 -0.319 0.000 0.928 478 Q CA -0.597 55.080 55.803 -0.211 0.000 0.932 478 Q CB 1.384 29.952 28.738 -0.283 0.000 1.221 478 Q HN 0.572 nan 8.270 nan 0.000 0.434 479 N N 1.163 119.697 118.700 -0.277 0.000 2.483 479 N HA 0.185 4.925 4.740 0.000 0.000 0.269 479 N C -1.050 174.258 175.510 -0.336 0.000 1.209 479 N CA -0.072 52.890 53.050 -0.147 0.000 0.969 479 N CB 0.579 39.122 38.487 0.093 0.000 1.173 479 N HN 0.511 nan 8.380 nan 0.000 0.475 480 Y N 0.939 121.352 120.300 0.187 0.000 2.480 480 Y HA 0.215 4.765 4.550 0.000 0.000 0.356 480 Y C -0.232 175.748 175.900 0.133 0.000 0.922 480 Y CA -0.486 57.705 58.100 0.152 0.000 1.146 480 Y CB 0.469 39.062 38.460 0.221 0.000 1.185 480 Y HN 0.155 nan 8.280 nan 0.000 0.624 481 V N 3.307 123.347 119.914 0.210 0.000 2.450 481 V HA -0.038 4.082 4.120 0.000 0.000 0.264 481 V C 0.663 176.798 176.094 0.069 0.000 0.996 481 V CA 0.119 62.503 62.300 0.141 0.000 1.138 481 V CB -0.471 31.422 31.823 0.117 0.000 1.051 481 V HN 0.356 nan 8.190 nan 0.000 0.470 482 R N 5.461 126.000 120.500 0.064 0.000 3.266 482 R HA 0.289 4.629 4.340 0.000 0.000 0.224 482 R C 1.105 177.390 176.300 -0.024 0.000 1.525 482 R CA -0.185 55.889 56.100 -0.044 0.000 1.364 482 R CB -0.050 30.241 30.300 -0.014 0.000 1.276 482 R HN 0.670 nan 8.270 nan 0.000 0.660 483 I N -0.091 120.460 120.570 -0.032 0.000 2.502 483 I HA -0.260 3.910 4.170 0.000 0.000 0.258 483 I C 1.547 177.659 176.117 -0.008 0.000 1.172 483 I CA 0.975 62.266 61.300 -0.015 0.000 1.430 483 I CB -0.352 37.636 38.000 -0.019 0.000 1.086 483 I HN 0.290 nan 8.210 nan 0.000 0.440 484 S N 1.987 117.677 115.700 -0.017 0.000 2.580 484 S HA 0.100 4.570 4.470 0.000 0.000 0.266 484 S C 0.585 175.198 174.600 0.022 0.000 1.354 484 S CA -0.755 57.454 58.200 0.015 0.000 1.008 484 S CB 0.402 63.617 63.200 0.026 0.000 0.898 484 S HN 0.227 nan 8.310 nan 0.000 0.555 485 I N 4.204 124.795 120.570 0.034 0.000 2.577 485 I HA 0.087 4.257 4.170 0.000 0.000 0.299 485 I C 1.425 177.564 176.117 0.038 0.000 1.157 485 I CA 0.031 61.350 61.300 0.032 0.000 1.418 485 I CB -1.626 36.395 38.000 0.035 0.000 1.467 485 I HN 0.384 nan 8.210 nan 0.000 0.624 486 V N 7.308 127.243 119.914 0.035 0.000 2.255 486 V HA -0.354 3.766 4.120 0.000 0.000 0.247 486 V C 2.142 178.267 176.094 0.052 0.000 1.051 486 V CA 2.266 64.594 62.300 0.047 0.000 1.018 486 V CB -1.185 30.677 31.823 0.064 0.000 0.641 486 V HN 1.000 nan 8.190 nan 0.000 0.445 487 N N 2.098 120.826 118.700 0.046 0.000 0.903 487 N HA -0.368 4.372 4.740 0.000 0.000 0.161 487 N C 1.168 176.703 175.510 0.042 0.000 0.276 487 N CA 1.515 54.589 53.050 0.041 0.000 0.885 487 N CB -0.682 37.824 38.487 0.031 0.000 1.758 487 N HN 0.489 nan 8.380 nan 0.000 0.615 488 A N 0.276 123.117 122.820 0.035 0.000 2.478 488 A HA 0.061 4.381 4.320 0.000 0.000 0.239 488 A C 0.968 178.575 177.584 0.038 0.000 1.480 488 A CA 0.055 52.111 52.037 0.033 0.000 1.308 488 A CB -0.262 18.753 19.000 0.025 0.000 0.899 488 A HN 0.427 nan 8.150 nan 0.000 0.600 489 K N -0.594 119.836 120.400 0.049 0.000 2.494 489 K HA 0.098 4.418 4.320 0.000 0.000 0.201 489 K C -0.530 176.118 176.600 0.079 0.000 1.338 489 K CA -0.015 56.310 56.287 0.063 0.000 0.935 489 K CB -0.056 32.488 32.500 0.073 0.000 1.514 489 K HN 0.269 nan 8.250 nan 0.000 0.490 490 D N 3.704 124.151 120.400 0.078 0.000 2.416 490 D HA 0.085 4.725 4.640 0.000 0.000 0.240 490 D C 1.499 177.838 176.300 0.066 0.000 1.250 490 D CA 0.063 54.116 54.000 0.088 0.000 0.967 490 D CB 0.436 41.276 40.800 0.067 0.000 1.059 490 D HN -0.017 nan 8.370 nan 0.000 0.512 491 I N 1.439 122.047 120.570 0.063 0.000 2.064 491 I HA -0.261 3.909 4.170 0.000 0.000 0.234 491 I C 1.085 177.218 176.117 0.026 0.000 1.019 491 I CA 1.422 62.745 61.300 0.037 0.000 1.301 491 I CB -0.476 37.539 38.000 0.026 0.000 1.017 491 I HN 0.091 nan 8.210 nan 0.000 0.392 492 V N 0.865 120.792 119.914 0.022 0.000 2.419 492 V HA 0.527 4.647 4.120 0.000 0.000 0.287 492 V C 0.541 176.640 176.094 0.010 0.000 1.017 492 V CA -0.601 61.697 62.300 -0.003 0.000 0.844 492 V CB 1.086 32.894 31.823 -0.024 0.000 1.011 492 V HN 0.448 nan 8.190 nan 0.000 0.429 493 A N 5.195 128.010 122.820 -0.008 0.000 2.291 493 A HA 0.529 4.849 4.320 0.000 0.000 0.268 493 A C 0.632 178.189 177.584 -0.045 0.000 1.579 493 A CA -0.061 51.977 52.037 0.002 0.000 0.854 493 A CB -0.214 18.718 19.000 -0.114 0.000 1.370 493 A HN 1.212 nan 8.150 nan 0.000 0.576 494 L N -2.142 118.985 121.223 -0.159 0.000 2.554 494 L HA 0.278 4.618 4.340 0.000 0.000 0.293 494 L C 0.458 177.132 176.870 -0.327 0.000 1.252 494 L CA 0.571 55.275 54.840 -0.227 0.000 0.862 494 L CB -0.051 41.722 42.059 -0.476 0.000 1.113 494 L HN 0.503 nan 8.230 nan 0.000 0.510 495 R N 1.992 122.306 120.500 -0.311 0.000 2.637 495 R HA 0.745 5.085 4.340 0.000 0.000 0.291 495 R C -1.512 174.503 176.300 -0.475 0.000 0.963 495 R CA -0.842 55.039 56.100 -0.364 0.000 0.901 495 R CB 2.239 32.402 30.300 -0.229 0.000 1.160 495 R HN 0.644 nan 8.270 nan 0.000 0.457 496 V N 2.617 122.128 119.914 -0.671 0.000 2.444 496 V HA 0.307 4.427 4.120 0.000 0.000 0.294 496 V C -0.326 175.603 176.094 -0.274 0.000 1.022 496 V CA -0.778 61.181 62.300 -0.570 0.000 0.850 496 V CB 1.752 32.971 31.823 -1.006 0.000 0.992 496 V HN 0.765 nan 8.190 nan 0.000 0.426 497 C N 7.327 126.531 119.300 -0.159 0.000 2.264 497 C HA 0.644 5.104 4.460 0.000 0.000 0.322 497 C C -0.081 174.867 174.990 -0.069 0.000 1.210 497 C CA -0.896 58.054 59.018 -0.113 0.000 1.539 497 C CB -0.096 27.561 27.740 -0.139 0.000 2.167 497 C HN 0.749 nan 8.230 nan 0.000 0.463 498 L N 4.205 125.397 121.223 -0.052 0.000 2.276 498 L HA 0.634 4.974 4.340 0.000 0.000 0.286 498 L C 0.398 177.202 176.870 -0.110 0.000 1.061 498 L CA -0.247 54.535 54.840 -0.097 0.000 0.807 498 L CB 0.039 41.966 42.059 -0.220 0.000 1.177 498 L HN 0.645 nan 8.230 nan 0.000 0.429 499 R N 1.774 122.214 120.500 -0.101 0.000 2.239 499 R HA 0.586 4.926 4.340 0.000 0.000 0.332 499 R C -2.707 173.541 176.300 -0.087 0.000 0.988 499 R CA -1.700 54.350 56.100 -0.084 0.000 0.859 499 R CB 0.692 30.949 30.300 -0.072 0.000 1.148 499 R HN 0.401 nan 8.270 nan 0.000 0.482 500 P HA 0.034 nan 4.420 nan 0.000 0.264 500 P C -0.124 177.178 177.300 0.005 0.000 1.236 500 P CA -0.015 62.964 63.100 -0.203 0.000 0.811 500 P CB 0.753 32.042 31.700 -0.685 0.000 0.840 501 K N 1.407 121.807 120.400 0.001 0.000 2.148 501 K HA 0.014 4.334 4.320 0.000 0.000 0.204 501 K C 0.185 176.849 176.600 0.107 0.000 1.050 501 K CA 0.889 57.206 56.287 0.050 0.000 0.942 501 K CB 0.132 32.642 32.500 0.017 0.000 0.724 501 K HN 0.370 nan 8.250 nan 0.000 0.446 502 S N 0.048 115.816 115.700 0.113 0.000 2.298 502 S HA 0.129 4.599 4.470 0.000 0.000 0.300 502 S C -0.985 173.684 174.600 0.114 0.000 0.642 502 S CA -0.679 57.627 58.200 0.176 0.000 0.761 502 S CB -0.633 62.650 63.200 0.138 0.000 1.181 502 S HN 0.170 nan 8.310 nan 0.000 0.475 503 I N 3.149 123.803 120.570 0.140 0.000 2.924 503 I HA 0.630 4.800 4.170 0.000 0.000 0.316 503 I C 0.164 176.269 176.117 -0.019 0.000 1.014 503 I CA -1.044 60.239 61.300 -0.029 0.000 1.106 503 I CB 1.535 39.384 38.000 -0.252 0.000 1.311 503 I HN 0.348 nan 8.210 nan 0.000 0.502 504 K N 1.937 122.214 120.400 -0.204 0.000 2.422 504 K HA 0.631 4.952 4.320 0.000 0.000 0.251 504 K C -1.701 174.547 176.600 -0.586 0.000 0.933 504 K CA -0.516 55.583 56.287 -0.312 0.000 0.798 504 K CB 2.342 34.616 32.500 -0.376 0.000 1.238 504 K HN 0.249 nan 8.250 nan 0.000 0.428 505 F N 1.157 120.944 119.950 -0.271 0.000 2.520 505 F HA 0.477 5.004 4.527 0.000 0.000 0.322 505 F C -0.504 175.205 175.800 -0.151 0.000 1.103 505 F CA -0.608 57.408 58.000 0.026 0.000 0.926 505 F CB 1.399 40.512 39.000 0.189 0.000 1.154 505 F HN 0.266 nan 8.300 nan 0.000 0.453 506 W N 1.546 123.104 121.300 0.430 0.000 2.656 506 W HA 0.533 5.193 4.660 0.000 0.000 0.327 506 W C -0.028 176.714 176.519 0.371 0.000 1.041 506 W CA -1.435 56.103 57.345 0.321 0.000 1.229 506 W CB 1.949 31.535 29.460 0.210 0.000 1.397 506 W HN 0.805 nan 8.180 nan 0.000 0.479 507 G N 2.729 111.798 108.800 0.448 0.000 3.402 507 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 507 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 507 G C -0.668 174.330 174.900 0.162 0.000 0.983 507 G CA -0.955 44.360 45.100 0.359 0.000 0.821 507 G HN 0.633 nan 8.290 nan 0.000 0.500 508 R N 1.892 122.392 120.500 -0.001 0.000 2.242 508 R HA 0.645 4.985 4.340 0.000 0.000 0.334 508 R C 0.172 176.551 176.300 0.131 0.000 1.071 508 R CA 0.329 56.352 56.100 -0.127 0.000 0.922 508 R CB 0.634 30.758 30.300 -0.293 0.000 1.023 508 R HN 0.688 nan 8.270 nan 0.000 0.458 509 S N 2.034 117.879 115.700 0.242 0.000 2.752 509 S HA 0.837 5.307 4.470 0.000 0.000 0.284 509 S C -1.641 173.187 174.600 0.381 0.000 1.189 509 S CA -0.214 58.190 58.200 0.339 0.000 0.835 509 S CB 1.658 64.996 63.200 0.230 0.000 1.192 509 S HN 0.791 nan 8.310 nan 0.000 0.506 510 A N 0.151 123.272 122.820 0.502 0.000 2.470 510 A HA 0.923 5.243 4.320 0.000 0.000 0.271 510 A C -1.035 176.773 177.584 0.373 0.000 1.269 510 A CA -0.574 51.660 52.037 0.328 0.000 0.828 510 A CB 1.535 20.553 19.000 0.031 0.000 1.374 510 A HN 0.635 nan 8.150 nan 0.000 0.454 511 T N 0.884 115.613 114.554 0.291 0.000 3.335 511 T HA 0.459 4.809 4.350 0.000 0.000 0.321 511 T C -1.332 173.567 174.700 0.331 0.000 0.960 511 T CA -0.187 62.099 62.100 0.311 0.000 1.034 511 T CB 0.180 69.242 68.868 0.323 0.000 1.040 511 T HN 0.481 nan 8.240 nan 0.000 0.454 512 L N 5.669 127.048 121.223 0.261 0.000 2.289 512 L HA 0.811 5.151 4.340 0.000 0.000 0.285 512 L C -0.266 176.759 176.870 0.258 0.000 1.049 512 L CA -0.767 54.168 54.840 0.159 0.000 0.804 512 L CB 0.475 42.566 42.059 0.055 0.000 1.195 512 L HN 0.626 nan 8.230 nan 0.000 0.428 513 F N 0.000 120.011 119.950 0.102 0.000 2.286 513 F HA 0.000 4.527 4.527 0.000 0.000 0.279 513 F CA 0.000 58.061 58.000 0.101 0.000 1.383 513 F CB 0.000 39.039 39.000 0.065 0.000 1.145 513 F HN 0.000 nan 8.300 nan 0.000 0.574