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 3n4f_1_B DATA FIRST_RESID 4 DATA SEQUENCE NITGIQSDWK VEKIEFAKLT GERARSAGAN GRIGVHGKSC TVDIARITID DATA SEQUENCE GQTGYGSSIH XTPEWAEDVI GRRLLDLFDD RGRLREAYRL QLEYPVLDWL DATA SEQUENCE GQRQGKPVYD LVSGAHLETG ASLVVPCYDT SLYFDDLHLA DERAAVALXQ DATA SEQUENCE EEAXQGYAKG QRHFKIKVGR GGRHXPLWEG TKRDIAIVRG ISEVAGPAGK DATA SEQUENCE IXIDANNAYN LNLTKEVLAA LSDVNLYWLE EAFHEDEALY EDLKEWLGQR DATA SEQUENCE GQNVLIADGE GLASPHLIEW ATRGRVDVLQ YDIIWPGFTH WXELGEKLDA DATA SEQUENCE HGLRSAPHCY GNAYGIYASG HLSAAVRNFE FVEYDDITIE GXDVSGYRIE DATA SEQUENCE NGEIHVPATP GFGIVFDDEL VTYLINRSGW SEGHHH 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.465 175.510 -0.075 0.000 1.280 4 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 4 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 5 I N 0.268 120.760 120.570 -0.130 0.000 3.956 5 I HA 0.375 4.547 4.170 0.003 0.000 0.333 5 I C 1.254 177.287 176.117 -0.141 0.000 1.302 5 I CA 0.742 61.917 61.300 -0.208 0.000 1.122 5 I CB 0.067 37.820 38.000 -0.411 0.000 1.013 5 I HN 0.382 nan 8.210 nan 0.000 0.405 6 T N -1.816 112.682 114.554 -0.093 0.000 3.007 6 T HA 0.038 4.389 4.350 0.003 0.000 0.270 6 T C 1.698 176.340 174.700 -0.096 0.000 1.107 6 T CA 1.019 63.069 62.100 -0.083 0.000 1.118 6 T CB -0.560 68.275 68.868 -0.055 0.000 0.889 6 T HN 0.484 nan 8.240 nan 0.000 0.506 7 G N 0.588 109.341 108.800 -0.077 0.000 3.042 7 G HA2 0.353 4.315 3.960 0.003 0.000 0.212 7 G HA3 0.353 4.315 3.960 0.003 0.000 0.212 7 G C 0.392 175.199 174.900 -0.154 0.000 1.166 7 G CA -0.553 44.502 45.100 -0.075 0.000 0.767 7 G HN 0.564 nan 8.290 nan 0.000 0.546 8 I N 2.080 122.547 120.570 -0.172 0.000 2.421 8 I HA 0.077 4.249 4.170 0.003 0.000 0.291 8 I C 0.012 175.749 176.117 -0.632 0.000 1.089 8 I CA -0.479 60.647 61.300 -0.289 0.000 1.354 8 I CB 0.870 38.850 38.000 -0.032 0.000 1.413 8 I HN 0.032 nan 8.210 nan 0.000 0.513 9 Q N 4.091 123.021 119.800 -1.450 0.000 2.392 9 Q HA 0.039 4.380 4.340 0.003 0.000 0.262 9 Q C 1.284 176.885 176.000 -0.665 0.000 1.003 9 Q CA 0.068 55.203 55.803 -1.114 0.000 0.888 9 Q CB 1.100 28.948 28.738 -1.484 0.000 1.260 9 Q HN 0.788 nan 8.270 nan 0.000 0.435 10 S N 0.320 115.808 115.700 -0.353 0.000 2.522 10 S HA -0.094 4.377 4.470 0.003 0.000 0.227 10 S C 0.694 175.238 174.600 -0.093 0.000 0.986 10 S CA 0.907 59.005 58.200 -0.170 0.000 0.929 10 S CB 0.106 63.237 63.200 -0.114 0.000 0.769 10 S HN 0.652 nan 8.310 nan 0.000 0.529 11 D N -0.820 119.519 120.400 -0.102 0.000 2.349 11 D HA -0.001 4.640 4.640 0.003 0.000 0.214 11 D C -0.411 176.007 176.300 0.195 0.000 1.063 11 D CA -0.516 53.503 54.000 0.033 0.000 0.847 11 D CB -0.556 40.270 40.800 0.043 0.000 0.933 11 D HN 0.364 nan 8.370 nan 0.000 0.513 12 W N 2.473 123.774 121.300 0.002 0.000 2.446 12 W HA 0.347 5.009 4.660 0.003 0.000 0.316 12 W C 0.550 177.019 176.519 -0.083 0.000 1.376 12 W CA -0.915 56.416 57.345 -0.022 0.000 1.300 12 W CB -0.021 29.434 29.460 -0.009 0.000 1.351 12 W HN -0.225 nan 8.180 nan 0.000 0.530 13 K N 1.457 121.923 120.400 0.110 0.000 2.328 13 K HA 0.508 4.829 4.320 0.003 0.000 0.246 13 K C -0.762 175.791 176.600 -0.079 0.000 0.955 13 K CA -1.203 55.087 56.287 0.005 0.000 0.817 13 K CB 2.365 34.877 32.500 0.019 0.000 1.208 13 K HN -0.071 nan 8.250 nan 0.000 0.432 14 V N 3.261 123.113 119.914 -0.104 0.000 2.403 14 V HA -0.014 4.107 4.120 0.003 0.000 0.265 14 V C 0.779 176.836 176.094 -0.062 0.000 1.034 14 V CA 0.554 62.781 62.300 -0.122 0.000 1.036 14 V CB 0.210 31.961 31.823 -0.119 0.000 1.032 14 V HN 0.807 nan 8.190 nan 0.000 0.478 15 E N 3.108 123.284 120.200 -0.041 0.000 2.216 15 E HA 0.138 4.490 4.350 0.003 0.000 0.192 15 E C 0.689 177.285 176.600 -0.006 0.000 0.973 15 E CA 0.437 56.844 56.400 0.011 0.000 0.851 15 E CB 0.543 30.292 29.700 0.082 0.000 0.804 15 E HN 0.575 nan 8.360 nan 0.000 0.477 16 K N 0.600 120.989 120.400 -0.019 0.000 2.557 16 K HA 0.412 4.734 4.320 0.003 0.000 0.257 16 K C -1.869 174.716 176.600 -0.025 0.000 0.933 16 K CA -0.366 55.906 56.287 -0.024 0.000 0.820 16 K CB 1.545 34.038 32.500 -0.011 0.000 1.330 16 K HN -0.112 nan 8.250 nan 0.000 0.432 17 I N 2.844 123.428 120.570 0.024 0.000 2.466 17 I HA 0.332 4.503 4.170 0.003 0.000 0.289 17 I C -0.836 175.291 176.117 0.016 0.000 1.026 17 I CA -0.594 60.735 61.300 0.048 0.000 1.078 17 I CB 2.184 40.303 38.000 0.199 0.000 1.249 17 I HN 0.534 nan 8.210 nan 0.000 0.429 18 E N 5.259 125.366 120.200 -0.155 0.000 2.288 18 E HA 0.535 4.887 4.350 0.003 0.000 0.268 18 E C -1.648 174.666 176.600 -0.476 0.000 0.885 18 E CA -0.727 55.501 56.400 -0.287 0.000 0.767 18 E CB 3.333 32.904 29.700 -0.215 0.000 1.220 18 E HN 0.372 nan 8.360 nan 0.000 0.427 19 F N 1.583 120.962 119.950 -0.952 0.000 2.556 19 F HA 0.751 5.279 4.527 0.002 0.000 0.314 19 F C -1.326 174.112 175.800 -0.603 0.000 1.106 19 F CA -0.409 57.017 58.000 -0.956 0.000 0.911 19 F CB 1.466 39.423 39.000 -1.739 0.000 1.190 19 F HN 0.566 nan 8.300 nan 0.000 0.448 20 A N 5.126 127.298 122.820 -1.080 0.000 2.594 20 A HA 0.586 4.908 4.320 0.003 0.000 0.295 20 A C -1.826 175.291 177.584 -0.779 0.000 1.071 20 A CA -0.958 50.672 52.037 -0.679 0.000 0.685 20 A CB 1.799 20.586 19.000 -0.355 0.000 1.285 20 A HN 0.726 nan 8.150 nan 0.000 0.405 21 K N 1.905 122.063 120.400 -0.403 0.000 2.240 21 K HA 0.643 4.964 4.320 0.003 0.000 0.271 21 K C -1.036 175.471 176.600 -0.155 0.000 1.018 21 K CA -0.376 55.758 56.287 -0.257 0.000 0.874 21 K CB 0.510 32.950 32.500 -0.100 0.000 1.098 21 K HN 0.653 nan 8.250 nan 0.000 0.458 22 L N 2.986 124.131 121.223 -0.129 0.000 2.360 22 L HA 0.519 4.861 4.340 0.003 0.000 0.271 22 L C 0.392 177.234 176.870 -0.047 0.000 1.057 22 L CA -0.853 53.949 54.840 -0.064 0.000 0.803 22 L CB 1.599 43.641 42.059 -0.029 0.000 1.207 22 L HN 0.772 nan 8.230 nan 0.000 0.445 23 T N -1.516 113.018 114.554 -0.033 0.000 2.906 23 T HA 0.876 5.228 4.350 0.003 0.000 0.295 23 T C -0.274 174.405 174.700 -0.034 0.000 1.061 23 T CA -0.353 61.729 62.100 -0.031 0.000 1.000 23 T CB 2.549 71.405 68.868 -0.020 0.000 1.103 23 T HN 0.923 nan 8.240 nan 0.000 0.486 24 G N 0.393 109.169 108.800 -0.039 0.000 2.500 24 G HA2 0.616 4.578 3.960 0.003 0.000 0.299 24 G HA3 0.616 4.578 3.960 0.003 0.000 0.299 24 G C -2.054 172.818 174.900 -0.048 0.000 1.242 24 G CA -0.849 44.225 45.100 -0.044 0.000 0.859 24 G HN 0.841 nan 8.290 nan 0.000 0.481 25 E N -0.292 119.876 120.200 -0.053 0.000 2.331 25 E HA 0.407 4.759 4.350 0.003 0.000 0.275 25 E C -0.668 175.893 176.600 -0.065 0.000 0.895 25 E CA -0.814 55.554 56.400 -0.053 0.000 0.753 25 E CB 2.919 32.596 29.700 -0.037 0.000 1.216 25 E HN 0.368 nan 8.360 nan 0.000 0.434 26 R N 0.562 121.017 120.500 -0.075 0.000 2.643 26 R HA 0.174 4.516 4.340 0.003 0.000 0.270 26 R C 1.018 177.294 176.300 -0.041 0.000 1.061 26 R CA 0.436 56.489 56.100 -0.079 0.000 1.107 26 R CB 0.618 30.866 30.300 -0.087 0.000 0.999 26 R HN 0.699 nan 8.270 nan 0.000 0.460 27 A N 3.258 126.064 122.820 -0.024 0.000 1.978 27 A HA -0.138 4.184 4.320 0.003 0.000 0.220 27 A C 0.947 178.537 177.584 0.010 0.000 1.170 27 A CA 1.313 53.352 52.037 0.003 0.000 0.636 27 A CB -0.052 18.964 19.000 0.028 0.000 0.810 27 A HN 0.643 nan 8.150 nan 0.000 0.448 28 R N -0.524 119.983 120.500 0.010 0.000 2.564 28 R HA 0.390 4.732 4.340 0.003 0.000 0.284 28 R C -0.832 175.470 176.300 0.003 0.000 1.031 28 R CA -0.248 55.863 56.100 0.018 0.000 0.904 28 R CB 1.469 31.796 30.300 0.045 0.000 1.199 28 R HN 0.185 nan 8.270 nan 0.000 0.443 29 S N 2.275 117.974 115.700 -0.002 0.000 2.546 29 S HA 0.200 4.672 4.470 0.003 0.000 0.290 29 S C -0.223 174.368 174.600 -0.014 0.000 1.290 29 S CA -0.017 58.176 58.200 -0.012 0.000 1.069 29 S CB 0.298 63.492 63.200 -0.009 0.000 0.846 29 S HN 0.580 nan 8.310 nan 0.000 0.495 30 A N 4.903 127.688 122.820 -0.058 0.000 2.260 30 A HA 0.658 4.979 4.320 0.003 0.000 0.308 30 A C 0.902 178.443 177.584 -0.072 0.000 1.254 30 A CA -0.182 51.757 52.037 -0.163 0.000 0.874 30 A CB 0.367 19.101 19.000 -0.443 0.000 1.153 30 A HN 1.009 nan 8.150 nan 0.000 0.527 31 G N 1.003 109.830 108.800 0.044 0.000 2.468 31 G HA2 0.525 4.487 3.960 0.003 0.000 0.264 31 G HA3 0.525 4.487 3.960 0.003 0.000 0.264 31 G C 0.667 175.688 174.900 0.203 0.000 1.460 31 G CA 0.097 45.275 45.100 0.129 0.000 1.060 31 G HN 1.375 nan 8.290 nan 0.000 0.543 32 A N -0.401 122.505 122.820 0.143 0.000 2.310 32 A HA 0.535 4.857 4.320 0.003 0.000 0.260 32 A C 0.493 177.959 177.584 -0.198 0.000 1.112 32 A CA 0.293 52.350 52.037 0.033 0.000 0.804 32 A CB 0.156 18.965 19.000 -0.318 0.000 1.081 32 A HN 1.013 nan 8.150 nan 0.000 0.499 33 N N -1.767 116.750 118.700 -0.305 0.000 3.091 33 N HA 0.471 5.212 4.740 0.003 0.000 0.329 33 N C 1.008 176.164 175.510 -0.590 0.000 1.430 33 N CA -0.046 52.444 53.050 -0.934 0.000 0.755 33 N CB 0.038 38.248 38.487 -0.462 0.000 1.626 33 N HN 0.532 nan 8.380 nan 0.000 0.614 34 G N -0.602 107.964 108.800 -0.390 0.000 2.507 34 G HA2 -0.322 3.639 3.960 0.003 0.000 0.221 34 G HA3 -0.322 3.639 3.960 0.003 0.000 0.221 34 G C 1.219 176.216 174.900 0.161 0.000 1.119 34 G CA 1.556 46.744 45.100 0.146 0.000 0.751 34 G HN 0.806 nan 8.290 nan 0.000 0.574 35 R N -0.500 120.059 120.500 0.098 0.000 2.257 35 R HA 0.440 4.781 4.340 0.003 0.000 0.195 35 R C 1.274 177.640 176.300 0.110 0.000 0.921 35 R CA 0.286 56.431 56.100 0.076 0.000 1.069 35 R CB -0.176 30.151 30.300 0.046 0.000 1.115 35 R HN 0.490 nan 8.270 nan 0.000 0.571 36 I N -2.342 118.344 120.570 0.193 0.000 3.239 36 I HA 0.738 4.910 4.170 0.003 0.000 0.314 36 I C -0.037 176.230 176.117 0.250 0.000 1.126 36 I CA -1.555 59.851 61.300 0.176 0.000 0.973 36 I CB 1.821 39.846 38.000 0.043 0.000 1.252 36 I HN -0.015 nan 8.210 nan 0.000 0.463 37 G N 1.124 110.006 108.800 0.137 0.000 2.508 37 G HA2 0.432 4.394 3.960 0.003 0.000 0.278 37 G HA3 0.432 4.394 3.960 0.003 0.000 0.278 37 G C -0.245 174.656 174.900 0.002 0.000 1.389 37 G CA -0.745 44.411 45.100 0.095 0.000 1.050 37 G HN 0.540 nan 8.290 nan 0.000 0.522 38 V N 0.482 120.405 119.914 0.015 0.000 2.681 38 V HA -0.064 4.057 4.120 0.003 0.000 0.306 38 V C 1.191 177.279 176.094 -0.010 0.000 1.077 38 V CA 0.835 63.160 62.300 0.042 0.000 1.224 38 V CB 0.346 32.184 31.823 0.026 0.000 0.879 38 V HN 0.773 nan 8.190 nan 0.000 0.494 39 H N 2.647 121.684 119.070 -0.054 0.000 2.465 39 H HA 0.374 4.932 4.556 0.003 0.000 0.289 39 H C 1.261 176.556 175.328 -0.055 0.000 1.022 39 H CA 0.970 56.985 56.048 -0.055 0.000 1.340 39 H CB 0.098 29.781 29.762 -0.131 0.000 1.437 39 H HN 1.068 nan 8.280 nan 0.000 0.539 40 G N -0.082 108.746 108.800 0.046 0.000 2.587 40 G HA2 -0.277 3.685 3.960 0.003 0.000 0.212 40 G HA3 -0.277 3.685 3.960 0.003 0.000 0.212 40 G C 0.482 175.373 174.900 -0.015 0.000 1.327 40 G CA 0.110 45.214 45.100 0.005 0.000 0.898 40 G HN 0.335 nan 8.290 nan 0.000 0.551 41 K N -0.548 119.839 120.400 -0.022 0.000 2.387 41 K HA 0.405 4.727 4.320 0.003 0.000 0.197 41 K C 1.539 178.113 176.600 -0.042 0.000 1.127 41 K CA 0.834 57.101 56.287 -0.033 0.000 0.950 41 K CB 0.232 32.717 32.500 -0.024 0.000 1.017 41 K HN 0.686 nan 8.250 nan 0.000 0.519 42 S N 0.424 116.104 115.700 -0.034 0.000 2.549 42 S HA 0.158 4.629 4.470 0.003 0.000 0.283 42 S C -0.507 174.063 174.600 -0.050 0.000 1.320 42 S CA -0.452 57.726 58.200 -0.036 0.000 1.058 42 S CB 0.157 63.343 63.200 -0.024 0.000 0.882 42 S HN 0.318 nan 8.310 nan 0.000 0.498 43 C N 3.405 122.671 119.300 -0.058 0.000 2.626 43 C HA 0.858 5.319 4.460 0.003 0.000 0.310 43 C C 0.130 175.087 174.990 -0.055 0.000 1.191 43 C CA -0.768 58.206 59.018 -0.074 0.000 1.517 43 C CB 1.267 28.943 27.740 -0.107 0.000 2.102 43 C HN 1.001 nan 8.230 nan 0.000 0.479 44 T N -0.638 113.887 114.554 -0.049 0.000 2.906 44 T HA 0.847 5.199 4.350 0.003 0.000 0.295 44 T C -1.294 173.383 174.700 -0.037 0.000 1.075 44 T CA -0.586 61.492 62.100 -0.038 0.000 1.005 44 T CB 1.478 70.332 68.868 -0.024 0.000 1.136 44 T HN 0.483 nan 8.240 nan 0.000 0.498 45 V N 1.743 121.630 119.914 -0.044 0.000 2.569 45 V HA 0.368 4.489 4.120 0.003 0.000 0.301 45 V C -1.209 174.818 176.094 -0.111 0.000 1.044 45 V CA -0.970 61.301 62.300 -0.049 0.000 0.874 45 V CB 1.815 33.629 31.823 -0.016 0.000 1.002 45 V HN 0.973 nan 8.190 nan 0.000 0.424 46 D N 5.049 125.384 120.400 -0.108 0.000 2.339 46 D HA 0.446 5.088 4.640 0.003 0.000 0.256 46 D C -0.037 176.068 176.300 -0.325 0.000 1.214 46 D CA 0.348 54.213 54.000 -0.225 0.000 0.877 46 D CB 1.233 42.076 40.800 0.071 0.000 1.111 46 D HN 0.645 nan 8.370 nan 0.000 0.478 47 I N -1.104 119.141 120.570 -0.542 0.000 2.569 47 I HA 0.804 4.975 4.170 0.003 0.000 0.296 47 I C -0.672 175.134 176.117 -0.517 0.000 1.028 47 I CA -1.152 59.868 61.300 -0.467 0.000 1.082 47 I CB 2.189 39.955 38.000 -0.389 0.000 1.264 47 I HN 0.217 nan 8.210 nan 0.000 0.429 48 A N 5.326 127.960 122.820 -0.310 0.000 2.325 48 A HA 0.800 5.121 4.320 0.003 0.000 0.333 48 A C -0.530 176.875 177.584 -0.299 0.000 1.155 48 A CA -0.858 51.035 52.037 -0.239 0.000 0.814 48 A CB 1.283 20.248 19.000 -0.059 0.000 1.206 48 A HN 0.873 nan 8.150 nan 0.000 0.482 49 R N 1.905 122.195 120.500 -0.350 0.000 2.393 49 R HA 0.646 4.987 4.340 0.003 0.000 0.315 49 R C -1.547 174.557 176.300 -0.328 0.000 0.952 49 R CA -0.374 55.410 56.100 -0.526 0.000 0.842 49 R CB 0.905 30.781 30.300 -0.706 0.000 1.163 49 R HN 0.761 nan 8.270 nan 0.000 0.450 50 I N 3.044 123.460 120.570 -0.258 0.000 2.412 50 I HA 0.371 4.542 4.170 0.003 0.000 0.296 50 I C -0.907 175.125 176.117 -0.141 0.000 0.987 50 I CA -0.438 60.771 61.300 -0.151 0.000 1.180 50 I CB 2.203 40.146 38.000 -0.094 0.000 1.340 50 I HN 0.617 nan 8.210 nan 0.000 0.455 51 T N 8.068 122.551 114.554 -0.118 0.000 2.772 51 T HA 0.572 4.923 4.350 0.003 0.000 0.288 51 T C -0.397 174.239 174.700 -0.106 0.000 0.994 51 T CA -0.225 61.846 62.100 -0.049 0.000 0.951 51 T CB 0.636 69.509 68.868 0.008 0.000 0.933 51 T HN 0.299 nan 8.240 nan 0.000 0.447 52 I N 2.392 122.847 120.570 -0.191 0.000 2.498 52 I HA 0.287 4.459 4.170 0.003 0.000 0.290 52 I C 0.077 176.145 176.117 -0.081 0.000 1.032 52 I CA -0.732 60.325 61.300 -0.405 0.000 1.073 52 I CB 1.865 39.100 38.000 -1.275 0.000 1.251 52 I HN 0.593 nan 8.210 nan 0.000 0.426 53 D N 5.275 125.644 120.400 -0.051 0.000 2.692 53 D HA -0.207 4.435 4.640 0.003 0.000 0.233 53 D C 1.108 177.468 176.300 0.101 0.000 1.172 53 D CA 1.591 55.591 54.000 0.001 0.000 0.636 53 D CB -0.672 39.981 40.800 -0.245 0.000 1.028 53 D HN 1.113 nan 8.370 nan 0.000 0.419 54 G N -0.407 108.512 108.800 0.198 0.000 2.155 54 G HA2 -0.370 3.591 3.960 0.003 0.000 0.257 54 G HA3 -0.370 3.591 3.960 0.003 0.000 0.257 54 G C 0.153 175.265 174.900 0.353 0.000 0.983 54 G CA 0.769 46.053 45.100 0.306 0.000 0.676 54 G HN 0.788 nan 8.290 nan 0.000 0.528 55 Q N 0.247 120.271 119.800 0.374 0.000 2.377 55 Q HA 0.675 5.017 4.340 0.003 0.000 0.271 55 Q C 0.228 176.440 176.000 0.354 0.000 1.077 55 Q CA -0.125 55.882 55.803 0.340 0.000 0.820 55 Q CB 1.622 30.422 28.738 0.103 0.000 1.347 55 Q HN 0.483 nan 8.270 nan 0.000 0.444 56 T N -0.590 114.024 114.554 0.100 0.000 2.895 56 T HA 0.859 5.210 4.350 0.003 0.000 0.283 56 T C 0.008 174.756 174.700 0.080 0.000 1.014 56 T CA -0.527 61.562 62.100 -0.018 0.000 1.037 56 T CB 1.540 70.193 68.868 -0.358 0.000 1.006 56 T HN 0.618 nan 8.240 nan 0.000 0.468 57 G N 0.895 109.742 108.800 0.078 0.000 2.571 57 G HA2 0.623 4.585 3.960 0.003 0.000 0.304 57 G HA3 0.623 4.585 3.960 0.003 0.000 0.304 57 G C -1.946 172.898 174.900 -0.094 0.000 1.314 57 G CA -0.867 44.307 45.100 0.122 0.000 0.975 57 G HN 0.688 nan 8.290 nan 0.000 0.485 58 Y N -0.188 120.085 120.300 -0.046 0.000 2.485 58 Y HA 0.753 5.304 4.550 0.002 0.000 0.345 58 Y C 0.718 176.495 175.900 -0.206 0.000 0.998 58 Y CA -0.055 57.851 58.100 -0.323 0.000 1.059 58 Y CB 3.010 40.955 38.460 -0.858 0.000 1.234 58 Y HN 0.934 nan 8.280 nan 0.000 0.461 59 G N 0.053 108.727 108.800 -0.210 0.000 2.523 59 G HA2 0.319 4.281 3.960 0.003 0.000 0.291 59 G HA3 0.319 4.281 3.960 0.003 0.000 0.291 59 G C -1.382 173.147 174.900 -0.619 0.000 1.450 59 G CA -1.008 43.854 45.100 -0.397 0.000 0.790 59 G HN 0.557 nan 8.290 nan 0.000 0.496 60 S N -0.667 114.357 115.700 -1.126 0.000 2.599 60 S HA 0.394 4.866 4.470 0.003 0.000 0.303 60 S C 0.443 174.975 174.600 -0.113 0.000 1.267 60 S CA 1.072 58.931 58.200 -0.568 0.000 1.055 60 S CB 0.427 63.325 63.200 -0.504 0.000 0.790 60 S HN 1.705 nan 8.310 nan 0.000 0.500 61 S N 4.208 119.893 115.700 -0.025 0.000 2.575 61 S HA 0.674 5.145 4.470 0.003 0.000 0.278 61 S C -0.681 174.012 174.600 0.156 0.000 1.139 61 S CA -0.895 57.366 58.200 0.101 0.000 0.954 61 S CB 0.456 63.753 63.200 0.162 0.000 1.054 61 S HN 0.845 nan 8.310 nan 0.000 0.483 62 I N 0.944 121.555 120.570 0.068 0.000 2.934 62 I HA 0.708 4.880 4.170 0.003 0.000 0.306 62 I C -0.306 175.812 176.117 0.001 0.000 1.110 62 I CA -0.899 60.425 61.300 0.041 0.000 1.019 62 I CB 1.650 39.611 38.000 -0.066 0.000 1.227 62 I HN 0.978 nan 8.210 nan 0.000 0.434 66 P HA -0.049 nan 4.420 nan 0.000 0.216 66 P C 1.187 178.191 177.300 -0.493 0.000 1.153 66 P CA 1.377 63.671 63.100 -1.344 0.000 0.858 66 P CB 0.042 31.136 31.700 -1.009 0.000 0.789 67 E N -1.777 118.228 120.200 -0.325 0.000 2.110 67 E HA -0.184 4.168 4.350 0.003 0.000 0.193 67 E C 1.786 178.359 176.600 -0.046 0.000 0.988 67 E CA 1.011 57.322 56.400 -0.148 0.000 0.804 67 E CB -1.001 28.630 29.700 -0.115 0.000 0.745 67 E HN 0.350 nan 8.360 nan 0.000 0.458 68 W N 1.051 122.235 121.300 -0.193 0.000 2.355 68 W HA -0.189 4.472 4.660 0.002 0.000 0.309 68 W C 2.303 178.793 176.519 -0.050 0.000 1.206 68 W CA 2.141 59.426 57.345 -0.100 0.000 1.284 68 W CB -0.233 29.181 29.460 -0.078 0.000 1.145 68 W HN 0.075 nan 8.180 nan 0.000 0.502 69 A N -0.120 122.899 122.820 0.332 0.000 1.930 69 A HA -0.231 4.091 4.320 0.003 0.000 0.217 69 A C 1.899 179.518 177.584 0.057 0.000 1.175 69 A CA 1.792 54.013 52.037 0.305 0.000 0.627 69 A CB -1.079 18.212 19.000 0.484 0.000 0.815 69 A HN 0.516 nan 8.150 nan 0.000 0.443 70 E N -0.000 120.192 120.200 -0.013 0.000 2.130 70 E HA -0.274 4.077 4.350 0.003 0.000 0.196 70 E C 0.980 177.534 176.600 -0.077 0.000 0.998 70 E CA 1.587 57.960 56.400 -0.045 0.000 0.806 70 E CB -0.166 29.496 29.700 -0.063 0.000 0.738 70 E HN 0.556 nan 8.360 nan 0.000 0.459 71 D N -0.682 119.639 120.400 -0.132 0.000 2.310 71 D HA -0.090 4.552 4.640 0.003 0.000 0.212 71 D C 1.584 177.780 176.300 -0.173 0.000 0.965 71 D CA 0.483 54.384 54.000 -0.166 0.000 0.879 71 D CB 0.348 41.008 40.800 -0.233 0.000 0.921 71 D HN 0.100 nan 8.370 nan 0.000 0.510 72 V N 0.697 120.504 119.914 -0.179 0.000 2.992 72 V HA 0.007 4.129 4.120 0.003 0.000 0.250 72 V C 0.905 176.946 176.094 -0.087 0.000 1.090 72 V CA 0.051 62.264 62.300 -0.146 0.000 1.101 72 V CB 0.052 31.782 31.823 -0.154 0.000 0.743 72 V HN 0.126 nan 8.190 nan 0.000 0.468 73 I N 1.905 122.440 120.570 -0.060 0.000 2.752 73 I HA 0.206 4.378 4.170 0.003 0.000 0.289 73 I C 1.591 177.682 176.117 -0.043 0.000 1.197 73 I CA 1.669 62.940 61.300 -0.047 0.000 1.432 73 I CB -0.727 37.243 38.000 -0.049 0.000 1.359 73 I HN 0.461 nan 8.210 nan 0.000 0.571 74 G N 5.976 114.755 108.800 -0.035 0.000 2.195 74 G HA2 -0.258 3.703 3.960 0.003 0.000 0.246 74 G HA3 -0.258 3.703 3.960 0.003 0.000 0.246 74 G C 0.625 175.508 174.900 -0.029 0.000 0.984 74 G CA -0.299 44.789 45.100 -0.020 0.000 0.633 74 G HN 0.577 nan 8.290 nan 0.000 0.525 75 R N 0.526 120.995 120.500 -0.052 0.000 2.582 75 R HA 0.510 4.851 4.340 0.003 0.000 0.271 75 R C 0.686 176.952 176.300 -0.057 0.000 1.078 75 R CA -0.403 55.661 56.100 -0.060 0.000 1.127 75 R CB 0.496 30.739 30.300 -0.094 0.000 1.038 75 R HN 0.288 nan 8.270 nan 0.000 0.500 76 R N 1.582 122.060 120.500 -0.037 0.000 2.441 76 R HA 0.016 4.358 4.340 0.003 0.000 0.284 76 R C 1.222 177.508 176.300 -0.023 0.000 1.070 76 R CA -0.540 55.553 56.100 -0.011 0.000 1.047 76 R CB 0.531 30.834 30.300 0.005 0.000 1.016 76 R HN 0.410 nan 8.270 nan 0.000 0.477 77 L N 3.600 124.828 121.223 0.008 0.000 2.043 77 L HA -0.197 4.145 4.340 0.003 0.000 0.212 77 L C 1.773 178.742 176.870 0.165 0.000 1.075 77 L CA 1.723 56.586 54.840 0.038 0.000 0.752 77 L CB -0.488 41.612 42.059 0.070 0.000 0.891 77 L HN 0.710 nan 8.230 nan 0.000 0.432 78 L N -0.653 120.654 121.223 0.139 0.000 2.081 78 L HA -0.283 4.059 4.340 0.003 0.000 0.212 78 L C 2.083 179.048 176.870 0.157 0.000 1.080 78 L CA 1.458 56.394 54.840 0.161 0.000 0.754 78 L CB -0.838 41.250 42.059 0.048 0.000 0.893 78 L HN 0.318 nan 8.230 nan 0.000 0.433 79 D N -0.079 120.354 120.400 0.054 0.000 2.265 79 D HA -0.148 4.493 4.640 0.003 0.000 0.208 79 D C 2.158 178.442 176.300 -0.026 0.000 0.977 79 D CA 1.025 55.035 54.000 0.017 0.000 0.871 79 D CB -0.076 40.708 40.800 -0.026 0.000 0.925 79 D HN 0.356 nan 8.370 nan 0.000 0.485 80 L N -0.955 120.181 121.223 -0.145 0.000 2.492 80 L HA 0.088 4.430 4.340 0.003 0.000 0.223 80 L C 0.189 176.851 176.870 -0.346 0.000 1.132 80 L CA 0.186 54.759 54.840 -0.446 0.000 0.850 80 L CB -0.123 41.489 42.059 -0.745 0.000 0.966 80 L HN -0.124 nan 8.230 nan 0.000 0.454 81 F N 0.499 120.462 119.950 0.021 0.000 2.450 81 F HA 0.233 4.762 4.527 0.003 0.000 0.332 81 F C 0.607 176.446 175.800 0.065 0.000 1.093 81 F CA -1.653 56.383 58.000 0.060 0.000 1.003 81 F CB 1.007 40.035 39.000 0.047 0.000 1.151 81 F HN -0.045 nan 8.300 nan 0.000 0.474 82 D N -0.166 120.379 120.400 0.242 0.000 2.414 82 D HA 0.035 4.677 4.640 0.003 0.000 0.251 82 D C 0.583 176.973 176.300 0.149 0.000 1.252 82 D CA -0.455 53.641 54.000 0.161 0.000 0.999 82 D CB 0.316 41.188 40.800 0.119 0.000 1.093 82 D HN 0.571 nan 8.370 nan 0.000 0.515 83 D N -1.490 118.968 120.400 0.097 0.000 2.392 83 D HA -0.127 4.515 4.640 0.003 0.000 0.228 83 D C 1.072 177.410 176.300 0.063 0.000 1.003 83 D CA 0.607 54.649 54.000 0.070 0.000 0.917 83 D CB -0.254 40.575 40.800 0.047 0.000 0.890 83 D HN 0.389 nan 8.370 nan 0.000 0.532 84 R N -0.767 119.782 120.500 0.082 0.000 2.362 84 R HA 0.350 4.691 4.340 0.003 0.000 0.227 84 R C 1.218 177.573 176.300 0.092 0.000 0.905 84 R CA 0.352 56.496 56.100 0.073 0.000 1.067 84 R CB 0.549 30.891 30.300 0.069 0.000 1.078 84 R HN 0.197 nan 8.270 nan 0.000 0.516 85 G N 1.948 110.824 108.800 0.126 0.000 2.147 85 G HA2 -0.322 3.640 3.960 0.003 0.000 0.244 85 G HA3 -0.322 3.640 3.960 0.003 0.000 0.244 85 G C -0.228 174.862 174.900 0.317 0.000 1.005 85 G CA -0.170 45.011 45.100 0.135 0.000 0.713 85 G HN 0.248 nan 8.290 nan 0.000 0.515 86 R N -0.649 120.045 120.500 0.323 0.000 2.312 86 R HA 0.580 4.922 4.340 0.003 0.000 0.311 86 R C 0.329 176.805 176.300 0.293 0.000 1.004 86 R CA -0.992 55.288 56.100 0.300 0.000 0.902 86 R CB 1.524 31.925 30.300 0.168 0.000 1.073 86 R HN 0.191 nan 8.270 nan 0.000 0.457 87 L N 3.241 124.562 121.223 0.163 0.000 2.499 87 L HA 0.033 4.374 4.340 0.003 0.000 0.273 87 L C 0.252 177.125 176.870 0.005 0.000 1.195 87 L CA 0.594 55.317 54.840 -0.195 0.000 0.882 87 L CB 0.235 42.167 42.059 -0.212 0.000 1.133 87 L HN 0.452 nan 8.230 nan 0.000 0.483 88 R N 3.727 124.257 120.500 0.051 0.000 2.679 88 R HA -0.020 4.322 4.340 0.003 0.000 0.268 88 R C 1.261 177.636 176.300 0.125 0.000 1.044 88 R CA 0.095 56.279 56.100 0.139 0.000 1.105 88 R CB 0.294 30.727 30.300 0.223 0.000 0.989 88 R HN 0.764 nan 8.270 nan 0.000 0.447 89 E N 2.389 122.630 120.200 0.068 0.000 2.108 89 E HA -0.315 4.037 4.350 0.003 0.000 0.203 89 E C 1.499 178.120 176.600 0.034 0.000 1.022 89 E CA 2.104 58.535 56.400 0.052 0.000 0.823 89 E CB -0.003 29.715 29.700 0.031 0.000 0.744 89 E HN 0.754 nan 8.360 nan 0.000 0.456 90 A N -0.568 122.210 122.820 -0.069 0.000 2.125 90 A HA -0.141 4.180 4.320 0.003 0.000 0.219 90 A C 1.158 178.688 177.584 -0.089 0.000 1.156 90 A CA 1.128 53.063 52.037 -0.169 0.000 0.671 90 A CB -0.375 18.373 19.000 -0.420 0.000 0.794 90 A HN 0.420 nan 8.150 nan 0.000 0.459 91 Y N -1.480 118.958 120.300 0.229 0.000 2.445 91 Y HA 0.227 4.779 4.550 0.002 0.000 0.247 91 Y C 2.173 178.160 175.900 0.145 0.000 1.129 91 Y CA -0.382 57.896 58.100 0.297 0.000 1.251 91 Y CB 0.049 38.604 38.460 0.159 0.000 1.176 91 Y HN 0.173 nan 8.280 nan 0.000 0.522 92 R N 0.352 120.974 120.500 0.202 0.000 2.070 92 R HA -0.117 4.225 4.340 0.003 0.000 0.232 92 R C 1.829 178.181 176.300 0.087 0.000 1.138 92 R CA 1.780 57.955 56.100 0.125 0.000 0.936 92 R CB -0.644 29.721 30.300 0.109 0.000 0.839 92 R HN 0.293 nan 8.270 nan 0.000 0.429 93 L N 0.544 121.804 121.223 0.062 0.000 2.131 93 L HA -0.205 4.136 4.340 0.003 0.000 0.210 93 L C 2.280 179.145 176.870 -0.008 0.000 1.092 93 L CA 1.272 56.130 54.840 0.029 0.000 0.759 93 L CB -0.281 41.763 42.059 -0.025 0.000 0.903 93 L HN 0.189 nan 8.230 nan 0.000 0.435 94 Q N -0.766 118.981 119.800 -0.089 0.000 2.163 94 Q HA 0.052 4.393 4.340 0.003 0.000 0.198 94 Q C 1.727 177.743 176.000 0.026 0.000 0.954 94 Q CA 1.045 56.739 55.803 -0.181 0.000 0.851 94 Q CB 0.301 28.578 28.738 -0.769 0.000 0.928 94 Q HN 0.426 nan 8.270 nan 0.000 0.459 95 L N -0.579 120.712 121.223 0.113 0.000 3.327 95 L HA 0.147 4.489 4.340 0.003 0.000 0.299 95 L C 1.756 178.687 176.870 0.103 0.000 1.201 95 L CA 0.118 55.045 54.840 0.145 0.000 1.059 95 L CB 0.146 42.340 42.059 0.226 0.000 1.488 95 L HN 0.260 nan 8.230 nan 0.000 0.609 96 E N 0.875 121.111 120.200 0.061 0.000 2.086 96 E HA -0.285 4.067 4.350 0.003 0.000 0.200 96 E C 1.634 178.227 176.600 -0.012 0.000 1.012 96 E CA 1.928 58.315 56.400 -0.021 0.000 0.812 96 E CB -0.376 29.258 29.700 -0.111 0.000 0.743 96 E HN 0.447 nan 8.360 nan 0.000 0.453 97 Y N 1.266 121.646 120.300 0.134 0.000 2.184 97 Y HA 0.004 4.555 4.550 0.003 0.000 0.290 97 Y C -0.482 175.545 175.900 0.212 0.000 1.129 97 Y CA 0.968 59.160 58.100 0.152 0.000 1.144 97 Y CB -1.338 37.124 38.460 0.003 0.000 0.995 97 Y HN 0.210 nan 8.280 nan 0.000 0.513 98 P HA -0.135 nan 4.420 nan 0.000 0.218 98 P C 1.849 179.285 177.300 0.227 0.000 1.149 98 P CA 1.408 64.614 63.100 0.175 0.000 0.817 98 P CB 0.013 31.742 31.700 0.048 0.000 0.785 99 V N -0.495 119.536 119.914 0.195 0.000 2.358 99 V HA -0.198 3.924 4.120 0.003 0.000 0.246 99 V C 2.509 178.784 176.094 0.302 0.000 1.047 99 V CA 1.540 63.968 62.300 0.214 0.000 1.035 99 V CB -1.159 30.736 31.823 0.120 0.000 0.658 99 V HN 0.039 nan 8.190 nan 0.000 0.452 100 L N -0.025 121.355 121.223 0.261 0.000 2.046 100 L HA -0.206 4.135 4.340 0.003 0.000 0.208 100 L C 2.364 179.295 176.870 0.102 0.000 1.077 100 L CA 2.082 57.024 54.840 0.171 0.000 0.747 100 L CB -0.601 41.514 42.059 0.094 0.000 0.896 100 L HN 0.410 nan 8.230 nan 0.000 0.432 101 D N -0.840 119.738 120.400 0.296 0.000 2.117 101 D HA -0.279 4.363 4.640 0.003 0.000 0.197 101 D C 1.961 178.353 176.300 0.154 0.000 0.987 101 D CA 1.222 55.365 54.000 0.238 0.000 0.829 101 D CB -0.154 40.929 40.800 0.471 0.000 0.961 101 D HN 0.304 nan 8.370 nan 0.000 0.460 102 W N 0.741 122.076 121.300 0.059 0.000 2.333 102 W HA -0.174 4.488 4.660 0.002 0.000 0.316 102 W C 2.056 178.566 176.519 -0.015 0.000 1.215 102 W CA 1.474 58.823 57.345 0.006 0.000 1.278 102 W CB -0.467 28.990 29.460 -0.004 0.000 1.154 102 W HN 0.034 nan 8.180 nan 0.000 0.486 103 L N 0.242 121.650 121.223 0.307 0.000 2.042 103 L HA -0.169 4.172 4.340 0.003 0.000 0.210 103 L C 2.690 179.482 176.870 -0.131 0.000 1.076 103 L CA 1.645 56.570 54.840 0.141 0.000 0.749 103 L CB -1.437 40.774 42.059 0.254 0.000 0.893 103 L HN 0.253 nan 8.230 nan 0.000 0.432 104 G N -1.208 107.511 108.800 -0.135 0.000 2.418 104 G HA2 -0.249 3.712 3.960 0.003 0.000 0.217 104 G HA3 -0.249 3.712 3.960 0.003 0.000 0.217 104 G C 1.446 176.213 174.900 -0.221 0.000 1.158 104 G CA 0.269 45.256 45.100 -0.189 0.000 0.771 104 G HN 0.294 nan 8.290 nan 0.000 0.545 105 Q N 0.113 119.754 119.800 -0.266 0.000 2.084 105 Q HA -0.086 4.256 4.340 0.003 0.000 0.202 105 Q C 2.598 178.346 176.000 -0.420 0.000 0.978 105 Q CA 1.332 56.953 55.803 -0.304 0.000 0.844 105 Q CB -0.427 28.124 28.738 -0.311 0.000 0.898 105 Q HN 0.379 nan 8.270 nan 0.000 0.426 106 R N 1.336 121.428 120.500 -0.681 0.000 2.066 106 R HA -0.078 4.264 4.340 0.003 0.000 0.232 106 R C 1.876 177.979 176.300 -0.327 0.000 1.131 106 R CA 1.697 57.378 56.100 -0.698 0.000 0.955 106 R CB -0.290 29.258 30.300 -1.253 0.000 0.851 106 R HN 0.324 nan 8.270 nan 0.000 0.432 107 Q N -1.042 118.619 119.800 -0.231 0.000 2.425 107 Q HA 0.194 4.536 4.340 0.003 0.000 0.204 107 Q C 0.399 176.334 176.000 -0.108 0.000 0.933 107 Q CA 0.517 56.255 55.803 -0.108 0.000 0.939 107 Q CB 0.510 29.213 28.738 -0.059 0.000 1.044 107 Q HN 0.582 nan 8.270 nan 0.000 0.513 108 G N 1.997 110.712 108.800 -0.142 0.000 2.272 108 G HA2 -0.284 3.678 3.960 0.003 0.000 0.280 108 G HA3 -0.284 3.678 3.960 0.003 0.000 0.280 108 G C -0.437 174.395 174.900 -0.114 0.000 1.067 108 G CA 0.346 45.376 45.100 -0.117 0.000 0.902 108 G HN 0.187 nan 8.290 nan 0.000 0.500 109 K N 0.265 120.581 120.400 -0.140 0.000 2.426 109 K HA 0.533 4.855 4.320 0.003 0.000 0.251 109 K C -2.681 173.782 176.600 -0.229 0.000 0.941 109 K CA -2.214 53.971 56.287 -0.170 0.000 0.808 109 K CB 3.223 35.634 32.500 -0.148 0.000 1.265 109 K HN 0.012 nan 8.250 nan 0.000 0.432 110 P HA -0.002 nan 4.420 nan 0.000 0.272 110 P C 0.915 177.986 177.300 -0.381 0.000 1.223 110 P CA -0.301 62.576 63.100 -0.372 0.000 0.784 110 P CB 0.808 32.100 31.700 -0.680 0.000 0.923 111 V N 2.169 121.881 119.914 -0.338 0.000 2.380 111 V HA -0.299 3.823 4.120 0.003 0.000 0.251 111 V C 2.389 178.504 176.094 0.036 0.000 1.063 111 V CA 2.500 64.608 62.300 -0.321 0.000 1.055 111 V CB -1.932 29.338 31.823 -0.923 0.000 0.657 111 V HN 0.622 nan 8.190 nan 0.000 0.455 112 Y N 0.077 120.587 120.300 0.349 0.000 2.315 112 Y HA -0.196 4.355 4.550 0.003 0.000 0.288 112 Y C 2.121 178.075 175.900 0.091 0.000 1.154 112 Y CA 1.509 59.727 58.100 0.197 0.000 1.229 112 Y CB -1.097 37.387 38.460 0.040 0.000 0.980 112 Y HN 0.263 nan 8.280 nan 0.000 0.540 113 D N 0.402 120.688 120.400 -0.189 0.000 2.117 113 D HA -0.116 4.526 4.640 0.003 0.000 0.198 113 D C 1.785 178.082 176.300 -0.006 0.000 0.982 113 D CA 1.211 55.157 54.000 -0.091 0.000 0.828 113 D CB 0.166 40.825 40.800 -0.235 0.000 0.967 113 D HN 0.350 nan 8.370 nan 0.000 0.464 114 L N 0.263 121.475 121.223 -0.019 0.000 2.156 114 L HA -0.095 4.246 4.340 0.003 0.000 0.208 114 L C 2.289 179.216 176.870 0.094 0.000 1.095 114 L CA 1.037 55.890 54.840 0.021 0.000 0.770 114 L CB -0.489 41.565 42.059 -0.008 0.000 0.914 114 L HN 0.031 nan 8.230 nan 0.000 0.439 115 V N -4.816 115.192 119.914 0.157 0.000 3.605 115 V HA 0.293 4.415 4.120 0.003 0.000 0.284 115 V C 0.963 177.169 176.094 0.187 0.000 1.386 115 V CA 0.087 62.519 62.300 0.221 0.000 1.053 115 V CB -0.272 31.782 31.823 0.386 0.000 0.857 115 V HN 0.331 nan 8.190 nan 0.000 0.436 116 S N 0.955 116.751 115.700 0.160 0.000 2.580 116 S HA 0.517 4.989 4.470 0.003 0.000 0.274 116 S C 1.256 175.921 174.600 0.107 0.000 1.329 116 S CA 0.313 58.588 58.200 0.126 0.000 1.036 116 S CB 1.187 64.458 63.200 0.117 0.000 0.919 116 S HN 0.707 nan 8.310 nan 0.000 0.515 117 G N 0.656 109.516 108.800 0.100 0.000 2.990 117 G HA2 0.357 4.319 3.960 0.003 0.000 0.206 117 G HA3 0.357 4.319 3.960 0.003 0.000 0.206 117 G C 0.555 175.526 174.900 0.119 0.000 1.169 117 G CA -0.022 45.140 45.100 0.104 0.000 0.819 117 G HN 1.249 nan 8.290 nan 0.000 0.517 118 A N 1.246 124.119 122.820 0.088 0.000 2.566 118 A HA 0.309 4.630 4.320 0.003 0.000 0.245 118 A C 1.336 178.959 177.584 0.065 0.000 1.056 118 A CA 0.500 52.562 52.037 0.042 0.000 0.757 118 A CB 0.030 19.035 19.000 0.008 0.000 0.979 118 A HN 0.689 nan 8.150 nan 0.000 0.508 119 H N 2.173 121.258 119.070 0.025 0.000 2.729 119 H HA 0.264 4.822 4.556 0.003 0.000 0.263 119 H C 0.076 175.414 175.328 0.016 0.000 0.961 119 H CA -0.200 55.859 56.048 0.019 0.000 1.217 119 H CB -0.271 29.501 29.762 0.016 0.000 1.447 119 H HN 0.485 nan 8.280 nan 0.000 0.496 120 L N 2.378 123.298 121.223 -0.505 0.000 2.439 120 L HA 0.072 4.414 4.340 0.003 0.000 0.269 120 L C 0.710 177.512 176.870 -0.114 0.000 1.179 120 L CA -0.139 54.532 54.840 -0.281 0.000 0.828 120 L CB 0.982 42.842 42.059 -0.331 0.000 1.106 120 L HN 0.176 nan 8.230 nan 0.000 0.467 121 E N 1.225 121.391 120.200 -0.057 0.000 2.558 121 E HA -0.038 4.313 4.350 0.003 0.000 0.255 121 E C -0.165 176.420 176.600 -0.026 0.000 0.968 121 E CA -0.006 56.378 56.400 -0.027 0.000 0.939 121 E CB 0.522 30.213 29.700 -0.015 0.000 0.921 121 E HN 0.597 nan 8.360 nan 0.000 0.477 122 T N 1.016 115.564 114.554 -0.011 0.000 2.816 122 T HA 0.590 4.942 4.350 0.003 0.000 0.282 122 T C 0.996 175.701 174.700 0.009 0.000 0.993 122 T CA -0.086 62.017 62.100 0.005 0.000 0.994 122 T CB 1.668 70.546 68.868 0.018 0.000 1.025 122 T HN 0.602 nan 8.240 nan 0.000 0.529 123 G N -0.594 108.221 108.800 0.026 0.000 3.246 123 G HA2 0.290 4.251 3.960 0.003 0.000 0.218 123 G HA3 0.290 4.251 3.960 0.003 0.000 0.218 123 G C 0.223 175.134 174.900 0.019 0.000 0.978 123 G CA -0.068 45.045 45.100 0.020 0.000 0.825 123 G HN 1.208 nan 8.290 nan 0.000 0.546 124 A N 0.815 123.640 122.820 0.009 0.000 2.388 124 A HA 0.721 5.043 4.320 0.003 0.000 0.257 124 A C 0.818 178.383 177.584 -0.031 0.000 1.095 124 A CA 0.885 52.911 52.037 -0.017 0.000 0.791 124 A CB 0.748 19.725 19.000 -0.039 0.000 1.029 124 A HN 1.332 nan 8.150 nan 0.000 0.489 125 S N 0.819 116.487 115.700 -0.053 0.000 2.549 125 S HA 0.274 4.746 4.470 0.003 0.000 0.283 125 S C -0.154 174.317 174.600 -0.214 0.000 1.320 125 S CA -0.424 57.722 58.200 -0.089 0.000 1.058 125 S CB -0.132 63.037 63.200 -0.051 0.000 0.882 125 S HN 0.825 nan 8.310 nan 0.000 0.498 126 L N 7.423 128.429 121.223 -0.363 0.000 2.261 126 L HA 0.556 4.897 4.340 0.003 0.000 0.289 126 L C -1.033 175.591 176.870 -0.410 0.000 1.059 126 L CA 0.085 54.613 54.840 -0.520 0.000 0.816 126 L CB 0.734 42.174 42.059 -1.031 0.000 1.191 126 L HN 0.462 nan 8.230 nan 0.000 0.431 127 V N 6.110 125.802 119.914 -0.370 0.000 2.444 127 V HA 0.579 4.700 4.120 0.003 0.000 0.294 127 V C -0.489 175.440 176.094 -0.274 0.000 1.022 127 V CA -0.658 61.393 62.300 -0.415 0.000 0.850 127 V CB 1.901 33.414 31.823 -0.516 0.000 0.992 127 V HN 0.489 nan 8.190 nan 0.000 0.426 128 V N 6.059 125.852 119.914 -0.202 0.000 2.540 128 V HA 0.478 4.599 4.120 0.003 0.000 0.302 128 V C -2.540 173.549 176.094 -0.008 0.000 1.035 128 V CA -2.459 59.785 62.300 -0.094 0.000 0.873 128 V CB 2.127 33.902 31.823 -0.080 0.000 0.992 128 V HN 0.655 nan 8.190 nan 0.000 0.428 129 P HA 0.217 nan 4.420 nan 0.000 0.266 129 P C -0.557 176.917 177.300 0.291 0.000 1.195 129 P CA 0.023 63.173 63.100 0.082 0.000 0.768 129 P CB 0.282 31.852 31.700 -0.218 0.000 0.838 130 C N 2.467 121.992 119.300 0.376 0.000 2.994 130 C HA 0.899 5.361 4.460 0.003 0.000 0.304 130 C C -1.156 173.973 174.990 0.230 0.000 1.273 130 C CA -1.073 58.119 59.018 0.289 0.000 1.537 130 C CB 0.788 28.544 27.740 0.027 0.000 2.001 130 C HN 0.691 nan 8.230 nan 0.000 0.471 131 Y N -0.739 119.509 120.300 -0.087 0.000 2.576 131 Y HA 0.714 5.265 4.550 0.003 0.000 0.346 131 Y C -0.674 175.122 175.900 -0.173 0.000 1.018 131 Y CA -1.046 56.869 58.100 -0.309 0.000 1.050 131 Y CB 0.719 38.793 38.460 -0.644 0.000 1.280 131 Y HN 0.721 nan 8.280 nan 0.000 0.474 132 D N 1.088 121.430 120.400 -0.097 0.000 2.336 132 D HA 0.110 4.751 4.640 0.003 0.000 0.249 132 D C 0.318 176.741 176.300 0.206 0.000 1.213 132 D CA 0.228 54.241 54.000 0.022 0.000 0.870 132 D CB 1.506 42.282 40.800 -0.039 0.000 1.076 132 D HN 0.800 nan 8.370 nan 0.000 0.483 133 T N 1.205 115.861 114.554 0.169 0.000 3.086 133 T HA -0.024 4.328 4.350 0.003 0.000 0.250 133 T C 1.425 176.293 174.700 0.281 0.000 1.074 133 T CA 0.662 62.908 62.100 0.244 0.000 0.988 133 T CB -0.112 68.866 68.868 0.184 0.000 0.988 133 T HN 0.376 nan 8.240 nan 0.000 0.530 134 S N 0.726 116.602 115.700 0.293 0.000 2.701 134 S HA 0.254 4.725 4.470 0.003 0.000 0.220 134 S C 0.591 175.414 174.600 0.372 0.000 0.954 134 S CA -0.320 58.089 58.200 0.347 0.000 0.936 134 S CB -0.666 62.673 63.200 0.233 0.000 0.777 134 S HN 0.494 nan 8.310 nan 0.000 0.518 135 L N 2.672 124.061 121.223 0.277 0.000 2.422 135 L HA 0.439 4.781 4.340 0.003 0.000 0.256 135 L C -0.347 176.596 176.870 0.121 0.000 1.202 135 L CA -0.711 54.249 54.840 0.200 0.000 1.119 135 L CB -0.497 41.651 42.059 0.149 0.000 1.383 135 L HN 0.228 nan 8.230 nan 0.000 0.411 136 Y N 0.517 120.840 120.300 0.039 0.000 2.378 136 Y HA 0.260 4.812 4.550 0.003 0.000 0.351 136 Y C 0.743 176.766 175.900 0.205 0.000 1.351 136 Y CA -0.350 57.746 58.100 -0.005 0.000 1.616 136 Y CB 0.460 38.862 38.460 -0.097 0.000 1.622 136 Y HN 0.148 nan 8.280 nan 0.000 0.568 137 F N 1.729 121.761 119.950 0.138 0.000 2.651 137 F HA 0.055 4.583 4.527 0.003 0.000 0.369 137 F C 0.868 176.728 175.800 0.100 0.000 1.187 137 F CA -0.624 57.421 58.000 0.075 0.000 1.335 137 F CB -1.221 37.788 39.000 0.016 0.000 1.707 137 F HN 0.420 nan 8.300 nan 0.000 0.637 138 D N 0.148 120.725 120.400 0.296 0.000 2.363 138 D HA -0.102 4.540 4.640 0.003 0.000 0.220 138 D C 1.545 178.011 176.300 0.277 0.000 0.994 138 D CA 0.706 54.847 54.000 0.235 0.000 0.890 138 D CB 0.108 41.023 40.800 0.193 0.000 0.906 138 D HN 0.461 nan 8.370 nan 0.000 0.530 139 D N 0.219 120.740 120.400 0.202 0.000 2.349 139 D HA -0.041 4.600 4.640 0.003 0.000 0.214 139 D C 1.982 178.297 176.300 0.024 0.000 1.063 139 D CA -0.167 53.882 54.000 0.081 0.000 0.847 139 D CB -0.169 40.632 40.800 0.003 0.000 0.933 139 D HN 0.209 nan 8.370 nan 0.000 0.513 140 L N 1.388 122.701 121.223 0.150 0.000 2.265 140 L HA -0.166 4.176 4.340 0.003 0.000 0.215 140 L C 2.553 179.486 176.870 0.105 0.000 1.117 140 L CA 1.018 55.917 54.840 0.098 0.000 0.782 140 L CB -0.650 41.481 42.059 0.120 0.000 0.914 140 L HN 0.276 nan 8.230 nan 0.000 0.441 141 H N -0.464 118.627 119.070 0.036 0.000 2.546 141 H HA 0.076 4.633 4.556 0.003 0.000 0.277 141 H C 0.681 176.024 175.328 0.024 0.000 1.004 141 H CA -0.004 56.063 56.048 0.031 0.000 1.231 141 H CB -0.448 29.333 29.762 0.031 0.000 1.382 141 H HN 0.262 nan 8.280 nan 0.000 0.580 142 L N 1.231 122.196 121.223 -0.430 0.000 2.276 142 L HA 0.370 4.711 4.340 0.003 0.000 0.286 142 L C 1.278 178.067 176.870 -0.135 0.000 1.061 142 L CA -0.199 54.447 54.840 -0.324 0.000 0.807 142 L CB 1.635 43.465 42.059 -0.382 0.000 1.177 142 L HN 0.132 nan 8.230 nan 0.000 0.429 143 A N 2.244 125.015 122.820 -0.081 0.000 1.970 143 A HA -0.088 4.233 4.320 0.003 0.000 0.216 143 A C 0.700 178.261 177.584 -0.038 0.000 1.170 143 A CA 0.629 52.642 52.037 -0.040 0.000 0.645 143 A CB -0.234 18.754 19.000 -0.021 0.000 0.816 143 A HN 0.764 nan 8.150 nan 0.000 0.447 144 D N -1.228 119.143 120.400 -0.047 0.000 2.225 144 D HA 0.282 4.924 4.640 0.003 0.000 0.248 144 D C 0.928 177.205 176.300 -0.038 0.000 1.096 144 D CA -0.254 53.725 54.000 -0.034 0.000 0.863 144 D CB 1.001 41.784 40.800 -0.030 0.000 1.156 144 D HN 0.287 nan 8.370 nan 0.000 0.450 145 E N 2.627 122.813 120.200 -0.023 0.000 2.085 145 E HA -0.236 4.116 4.350 0.003 0.000 0.194 145 E C 1.545 178.130 176.600 -0.025 0.000 0.994 145 E CA 1.074 57.461 56.400 -0.022 0.000 0.801 145 E CB 0.262 29.958 29.700 -0.006 0.000 0.743 145 E HN 0.454 nan 8.360 nan 0.000 0.453 146 R N -0.111 120.377 120.500 -0.021 0.000 2.092 146 R HA -0.063 4.278 4.340 0.003 0.000 0.231 146 R C 2.369 178.653 176.300 -0.026 0.000 1.119 146 R CA 1.103 57.190 56.100 -0.021 0.000 0.970 146 R CB -0.245 30.046 30.300 -0.016 0.000 0.864 146 R HN 0.157 nan 8.270 nan 0.000 0.440 147 A N 1.153 123.953 122.820 -0.033 0.000 1.902 147 A HA -0.108 4.214 4.320 0.003 0.000 0.217 147 A C 2.354 179.909 177.584 -0.050 0.000 1.181 147 A CA 1.666 53.678 52.037 -0.041 0.000 0.623 147 A CB -0.711 18.256 19.000 -0.054 0.000 0.818 147 A HN 0.389 nan 8.150 nan 0.000 0.443 148 A N -0.544 122.240 122.820 -0.061 0.000 1.902 148 A HA -0.008 4.314 4.320 0.003 0.000 0.217 148 A C 2.240 179.806 177.584 -0.030 0.000 1.181 148 A CA 1.810 53.813 52.037 -0.057 0.000 0.623 148 A CB -0.984 17.978 19.000 -0.063 0.000 0.818 148 A HN 0.388 nan 8.150 nan 0.000 0.443 149 V N -0.077 119.820 119.914 -0.029 0.000 2.295 149 V HA -0.274 3.848 4.120 0.003 0.000 0.246 149 V C 3.077 179.155 176.094 -0.026 0.000 1.049 149 V CA 2.035 64.319 62.300 -0.026 0.000 1.024 149 V CB -1.293 30.514 31.823 -0.027 0.000 0.648 149 V HN 0.625 nan 8.190 nan 0.000 0.447 150 A N -0.350 122.455 122.820 -0.024 0.000 1.908 150 A HA -0.110 4.211 4.320 0.003 0.000 0.218 150 A C 1.452 179.029 177.584 -0.011 0.000 1.181 150 A CA 1.414 53.438 52.037 -0.022 0.000 0.627 150 A CB -0.476 18.514 19.000 -0.017 0.000 0.818 150 A HN 0.432 nan 8.150 nan 0.000 0.445 154 E N 1.976 122.157 120.200 -0.032 0.000 2.051 154 E HA -0.172 4.179 4.350 0.003 0.000 0.192 154 E C 1.322 177.928 176.600 0.010 0.000 0.991 154 E CA 1.499 57.893 56.400 -0.011 0.000 0.799 154 E CB 0.241 29.947 29.700 0.009 0.000 0.748 154 E HN 0.349 nan 8.360 nan 0.000 0.449 155 E N 0.607 120.822 120.200 0.025 0.000 2.085 155 E HA -0.106 4.246 4.350 0.003 0.000 0.194 155 E C 1.131 177.767 176.600 0.062 0.000 0.994 155 E CA 0.653 57.089 56.400 0.060 0.000 0.801 155 E CB -0.150 29.600 29.700 0.083 0.000 0.743 155 E HN 0.168 nan 8.360 nan 0.000 0.453 159 G N 0.392 109.337 108.800 0.243 0.000 2.402 159 G HA2 -0.288 3.673 3.960 0.003 0.000 0.216 159 G HA3 -0.288 3.673 3.960 0.003 0.000 0.216 159 G C 1.014 176.073 174.900 0.266 0.000 1.162 159 G CA 1.141 46.410 45.100 0.281 0.000 0.777 159 G HN 0.285 nan 8.290 nan 0.000 0.539 160 Y N 1.979 122.432 120.300 0.256 0.000 2.165 160 Y HA -0.034 4.518 4.550 0.002 0.000 0.286 160 Y C 2.914 178.862 175.900 0.079 0.000 1.155 160 Y CA 1.397 59.616 58.100 0.199 0.000 1.164 160 Y CB -0.271 38.292 38.460 0.172 0.000 0.978 160 Y HN 0.243 nan 8.280 nan 0.000 0.513 161 A N -0.027 122.954 122.820 0.269 0.000 2.019 161 A HA -0.159 4.162 4.320 0.003 0.000 0.219 161 A C 1.868 179.480 177.584 0.046 0.000 1.164 161 A CA 1.600 53.729 52.037 0.154 0.000 0.644 161 A CB -0.459 18.620 19.000 0.131 0.000 0.805 161 A HN 0.499 nan 8.150 nan 0.000 0.449 162 K N -1.215 119.202 120.400 0.029 0.000 2.500 162 K HA 0.303 4.625 4.320 0.003 0.000 0.206 162 K C 0.861 177.400 176.600 -0.101 0.000 1.034 162 K CA 0.380 56.657 56.287 -0.016 0.000 1.179 162 K CB 0.014 32.529 32.500 0.025 0.000 0.884 162 K HN 0.581 nan 8.250 nan 0.000 0.493 163 G N 1.069 109.771 108.800 -0.162 0.000 2.176 163 G HA2 -0.229 3.732 3.960 0.003 0.000 0.253 163 G HA3 -0.229 3.732 3.960 0.003 0.000 0.253 163 G C -0.058 174.653 174.900 -0.315 0.000 0.979 163 G CA -0.249 44.704 45.100 -0.245 0.000 0.641 163 G HN 0.249 nan 8.290 nan 0.000 0.530 164 Q N -0.337 119.284 119.800 -0.299 0.000 2.327 164 Q HA 0.520 4.862 4.340 0.003 0.000 0.254 164 Q C 1.058 176.763 176.000 -0.492 0.000 0.952 164 Q CA -0.112 55.450 55.803 -0.402 0.000 0.884 164 Q CB 1.078 29.576 28.738 -0.400 0.000 1.224 164 Q HN 0.333 nan 8.270 nan 0.000 0.422 165 R N 0.563 120.667 120.500 -0.658 0.000 2.453 165 R HA 0.165 4.507 4.340 0.003 0.000 0.233 165 R C -0.071 175.831 176.300 -0.663 0.000 0.895 165 R CA 0.264 56.020 56.100 -0.573 0.000 1.028 165 R CB 0.785 30.689 30.300 -0.660 0.000 1.255 165 R HN 0.570 nan 8.270 nan 0.000 0.571 166 H N -0.417 118.294 119.070 -0.599 0.000 2.572 166 H HA 0.468 5.025 4.556 0.003 0.000 0.359 166 H C -0.799 174.037 175.328 -0.819 0.000 1.134 166 H CA -0.618 55.134 56.048 -0.494 0.000 1.187 166 H CB 1.356 30.875 29.762 -0.405 0.000 1.597 166 H HN -0.204 nan 8.280 nan 0.000 0.524 167 F N 0.788 120.701 119.950 -0.062 0.000 2.561 167 F HA 0.290 4.819 4.527 0.002 0.000 0.313 167 F C 0.249 175.948 175.800 -0.169 0.000 1.126 167 F CA -0.795 57.180 58.000 -0.042 0.000 0.918 167 F CB 2.328 41.325 39.000 -0.006 0.000 1.199 167 F HN 0.170 nan 8.300 nan 0.000 0.444 168 K N 4.530 124.953 120.400 0.040 0.000 2.293 168 K HA 0.612 4.933 4.320 0.003 0.000 0.267 168 K C -1.207 175.399 176.600 0.010 0.000 1.010 168 K CA -0.372 55.856 56.287 -0.099 0.000 0.875 168 K CB 0.939 33.376 32.500 -0.104 0.000 1.106 168 K HN 0.674 nan 8.250 nan 0.000 0.450 169 I N 5.009 125.569 120.570 -0.016 0.000 2.339 169 I HA 0.179 4.350 4.170 0.003 0.000 0.290 169 I C 0.175 176.276 176.117 -0.027 0.000 0.994 169 I CA -0.920 60.385 61.300 0.008 0.000 1.191 169 I CB 1.295 39.313 38.000 0.030 0.000 1.343 169 I HN 0.235 nan 8.210 nan 0.000 0.458 170 K N 6.190 126.540 120.400 -0.083 0.000 2.412 170 K HA 0.288 4.610 4.320 0.003 0.000 0.281 170 K C -0.153 176.586 176.600 0.232 0.000 1.027 170 K CA -0.013 56.217 56.287 -0.095 0.000 0.989 170 K CB 1.005 33.247 32.500 -0.430 0.000 0.935 170 K HN 0.531 nan 8.250 nan 0.000 0.475 171 V N -1.998 118.032 119.914 0.194 0.000 3.119 171 V HA 0.878 4.999 4.120 0.003 0.000 0.311 171 V C 0.751 176.966 176.094 0.201 0.000 1.259 171 V CA -0.245 62.188 62.300 0.222 0.000 1.067 171 V CB 1.390 33.293 31.823 0.133 0.000 1.123 171 V HN 0.824 nan 8.190 nan 0.000 0.463 172 G N 0.135 108.975 108.800 0.066 0.000 2.134 172 G HA2 -0.207 3.755 3.960 0.003 0.000 0.209 172 G HA3 -0.207 3.755 3.960 0.003 0.000 0.209 172 G C 0.700 175.747 174.900 0.245 0.000 0.993 172 G CA 0.561 45.691 45.100 0.050 0.000 0.669 172 G HN 0.904 nan 8.290 nan 0.000 0.519 173 R N 0.065 120.526 120.500 -0.065 0.000 2.133 173 R HA -0.113 4.228 4.340 0.003 0.000 0.247 173 R C 2.791 179.101 176.300 0.015 0.000 1.151 173 R CA 1.938 57.839 56.100 -0.331 0.000 0.971 173 R CB -0.369 29.598 30.300 -0.556 0.000 0.866 173 R HN 0.501 nan 8.270 nan 0.000 0.447 174 G N -0.793 108.054 108.800 0.078 0.000 2.650 174 G HA2 -0.087 3.874 3.960 0.003 0.000 0.214 174 G HA3 -0.087 3.874 3.960 0.003 0.000 0.214 174 G C 1.342 176.314 174.900 0.119 0.000 1.136 174 G CA 0.488 45.650 45.100 0.104 0.000 0.789 174 G HN 0.436 nan 8.290 nan 0.000 0.536 175 G N 0.338 109.225 108.800 0.145 0.000 2.421 175 G HA2 -0.119 3.843 3.960 0.003 0.000 0.216 175 G HA3 -0.119 3.843 3.960 0.003 0.000 0.216 175 G C 1.643 176.571 174.900 0.048 0.000 1.171 175 G CA 1.203 46.371 45.100 0.112 0.000 0.775 175 G HN 0.494 nan 8.290 nan 0.000 0.543 176 R N -2.158 118.348 120.500 0.010 0.000 2.840 176 R HA 0.140 4.482 4.340 0.003 0.000 0.173 176 R C 0.485 176.695 176.300 -0.150 0.000 0.791 176 R CA -0.272 55.747 56.100 -0.136 0.000 1.069 176 R CB 0.071 30.183 30.300 -0.313 0.000 1.537 176 R HN 0.317 nan 8.270 nan 0.000 0.609 180 L N 0.778 122.070 121.223 0.116 0.000 1.990 180 L HA -0.074 4.267 4.340 0.003 0.000 0.213 180 L C 1.755 178.717 176.870 0.152 0.000 1.072 180 L CA 2.035 56.950 54.840 0.124 0.000 0.755 180 L CB -0.602 41.526 42.059 0.114 0.000 0.889 180 L HN 0.690 nan 8.230 nan 0.000 0.432 181 W N 0.687 121.990 121.300 0.004 0.000 2.378 181 W HA -0.204 4.458 4.660 0.002 0.000 0.313 181 W C 2.248 178.763 176.519 -0.007 0.000 1.197 181 W CA 1.946 59.288 57.345 -0.005 0.000 1.304 181 W CB -0.306 29.150 29.460 -0.007 0.000 1.148 181 W HN 0.273 nan 8.180 nan 0.000 0.494 182 E N -0.262 120.143 120.200 0.343 0.000 2.051 182 E HA -0.117 4.234 4.350 0.003 0.000 0.192 182 E C 2.490 179.145 176.600 0.091 0.000 0.991 182 E CA 1.948 58.476 56.400 0.213 0.000 0.799 182 E CB -1.202 28.579 29.700 0.135 0.000 0.748 182 E HN 0.298 nan 8.360 nan 0.000 0.449 183 G N 0.124 108.964 108.800 0.066 0.000 2.476 183 G HA2 -0.311 3.650 3.960 0.003 0.000 0.218 183 G HA3 -0.311 3.650 3.960 0.003 0.000 0.218 183 G C 1.664 176.562 174.900 -0.002 0.000 1.164 183 G CA 1.573 46.677 45.100 0.008 0.000 0.768 183 G HN 0.265 nan 8.290 nan 0.000 0.560 184 T N 0.104 114.660 114.554 0.004 0.000 2.821 184 T HA -0.013 4.338 4.350 0.003 0.000 0.267 184 T C 2.211 176.863 174.700 -0.079 0.000 1.046 184 T CA 1.304 63.381 62.100 -0.039 0.000 1.139 184 T CB -0.078 68.706 68.868 -0.140 0.000 0.871 184 T HN 0.282 nan 8.240 nan 0.000 0.454 185 K N 0.811 121.159 120.400 -0.087 0.000 2.026 185 K HA -0.107 4.214 4.320 0.003 0.000 0.208 185 K C 2.565 179.149 176.600 -0.026 0.000 1.048 185 K CA 1.169 57.417 56.287 -0.064 0.000 0.929 185 K CB -0.046 32.458 32.500 0.006 0.000 0.713 185 K HN 0.032 nan 8.250 nan 0.000 0.439 186 R N 1.415 121.904 120.500 -0.018 0.000 2.091 186 R HA -0.148 4.194 4.340 0.003 0.000 0.238 186 R C 1.637 177.913 176.300 -0.040 0.000 1.136 186 R CA 2.173 58.253 56.100 -0.033 0.000 0.959 186 R CB -0.469 29.799 30.300 -0.053 0.000 0.856 186 R HN 0.224 nan 8.270 nan 0.000 0.437 187 D N 0.199 120.579 120.400 -0.034 0.000 2.126 187 D HA -0.204 4.438 4.640 0.003 0.000 0.190 187 D C 1.939 178.249 176.300 0.017 0.000 1.001 187 D CA 2.028 56.031 54.000 0.006 0.000 0.841 187 D CB -0.265 40.590 40.800 0.090 0.000 0.949 187 D HN 0.332 nan 8.370 nan 0.000 0.446 188 I N 1.125 121.697 120.570 0.003 0.000 2.179 188 I HA -0.268 3.904 4.170 0.003 0.000 0.242 188 I C 2.540 178.654 176.117 -0.005 0.000 1.088 188 I CA 1.156 62.455 61.300 -0.002 0.000 1.357 188 I CB -0.262 37.722 38.000 -0.028 0.000 1.051 188 I HN -0.072 nan 8.210 nan 0.000 0.409 189 A N 1.200 124.013 122.820 -0.012 0.000 1.883 189 A HA -0.200 4.121 4.320 0.003 0.000 0.217 189 A C 2.264 179.839 177.584 -0.015 0.000 1.186 189 A CA 1.601 53.630 52.037 -0.013 0.000 0.624 189 A CB -0.699 18.293 19.000 -0.014 0.000 0.822 189 A HN 0.313 nan 8.150 nan 0.000 0.444 190 I N 0.010 120.571 120.570 -0.014 0.000 2.163 190 I HA -0.191 3.981 4.170 0.003 0.000 0.243 190 I C 2.554 178.665 176.117 -0.011 0.000 1.085 190 I CA 1.256 62.548 61.300 -0.013 0.000 1.347 190 I CB -1.460 36.536 38.000 -0.006 0.000 1.044 190 I HN 0.154 nan 8.210 nan 0.000 0.408 191 V N 0.983 120.898 119.914 0.002 0.000 2.295 191 V HA -0.256 3.866 4.120 0.003 0.000 0.246 191 V C 2.675 178.765 176.094 -0.007 0.000 1.049 191 V CA 1.672 63.975 62.300 0.005 0.000 1.024 191 V CB -0.776 31.062 31.823 0.025 0.000 0.648 191 V HN 0.362 nan 8.190 nan 0.000 0.447 192 R N 0.279 120.775 120.500 -0.007 0.000 2.081 192 R HA -0.111 4.231 4.340 0.003 0.000 0.235 192 R C 2.500 178.785 176.300 -0.025 0.000 1.131 192 R CA 1.525 57.618 56.100 -0.011 0.000 0.960 192 R CB -0.873 29.422 30.300 -0.009 0.000 0.856 192 R HN 0.596 nan 8.270 nan 0.000 0.436 193 G N 1.056 109.837 108.800 -0.032 0.000 2.418 193 G HA2 -0.224 3.738 3.960 0.003 0.000 0.217 193 G HA3 -0.224 3.738 3.960 0.003 0.000 0.217 193 G C 1.436 176.292 174.900 -0.074 0.000 1.158 193 G CA 0.612 45.684 45.100 -0.047 0.000 0.771 193 G HN 0.167 nan 8.290 nan 0.000 0.545 194 I N 0.638 121.158 120.570 -0.083 0.000 2.315 194 I HA -0.128 4.043 4.170 0.003 0.000 0.248 194 I C 2.981 179.022 176.117 -0.127 0.000 1.117 194 I CA 1.035 62.249 61.300 -0.143 0.000 1.404 194 I CB -0.137 37.773 38.000 -0.150 0.000 1.071 194 I HN 0.233 nan 8.210 nan 0.000 0.419 195 S N 0.484 116.147 115.700 -0.062 0.000 2.359 195 S HA -0.291 4.180 4.470 0.003 0.000 0.224 195 S C 2.039 176.617 174.600 -0.037 0.000 1.035 195 S CA 1.953 60.136 58.200 -0.028 0.000 1.018 195 S CB -0.225 62.971 63.200 -0.006 0.000 0.876 195 S HN 0.459 nan 8.310 nan 0.000 0.448 196 E N -0.601 119.569 120.200 -0.049 0.000 2.153 196 E HA -0.072 4.279 4.350 0.003 0.000 0.194 196 E C 1.821 178.376 176.600 -0.076 0.000 0.988 196 E CA 1.064 57.434 56.400 -0.050 0.000 0.811 196 E CB -0.018 29.653 29.700 -0.048 0.000 0.746 196 E HN 0.385 nan 8.360 nan 0.000 0.466 197 V N -0.302 119.544 119.914 -0.114 0.000 2.992 197 V HA 0.071 4.192 4.120 0.003 0.000 0.250 197 V C 1.824 177.801 176.094 -0.195 0.000 1.090 197 V CA 1.184 63.384 62.300 -0.167 0.000 1.101 197 V CB 0.418 32.127 31.823 -0.190 0.000 0.743 197 V HN 0.377 nan 8.190 nan 0.000 0.468 198 A N -0.599 122.137 122.820 -0.140 0.000 2.067 198 A HA 0.454 4.776 4.320 0.003 0.000 0.217 198 A C 1.407 179.037 177.584 0.077 0.000 1.156 198 A CA 1.192 53.224 52.037 -0.009 0.000 0.683 198 A CB -0.662 18.373 19.000 0.059 0.000 0.808 198 A HN 1.278 nan 8.150 nan 0.000 0.455 199 G N -1.075 107.736 108.800 0.019 0.000 2.795 199 G HA2 -0.131 3.831 3.960 0.003 0.000 0.664 199 G HA3 -0.131 3.831 3.960 0.003 0.000 0.664 199 G C -1.203 173.735 174.900 0.063 0.000 1.381 199 G CA -0.173 44.950 45.100 0.038 0.000 0.853 199 G HN 0.217 nan 8.290 nan 0.000 0.545 200 P HA 0.109 nan 4.420 nan 0.000 0.225 200 P C 1.594 178.941 177.300 0.079 0.000 1.156 200 P CA 1.975 65.110 63.100 0.058 0.000 0.787 200 P CB 0.032 31.759 31.700 0.044 0.000 0.802 201 A N 0.173 123.049 122.820 0.093 0.000 2.178 201 A HA 0.310 4.631 4.320 0.003 0.000 0.211 201 A C 1.548 179.232 177.584 0.166 0.000 1.157 201 A CA 0.428 52.533 52.037 0.113 0.000 0.780 201 A CB -1.009 18.049 19.000 0.097 0.000 0.828 201 A HN 0.278 nan 8.150 nan 0.000 0.476 202 G N 0.777 109.678 108.800 0.168 0.000 2.351 202 G HA2 0.414 4.375 3.960 0.003 0.000 0.287 202 G HA3 0.414 4.375 3.960 0.003 0.000 0.287 202 G C -0.212 174.832 174.900 0.240 0.000 1.159 202 G CA -0.465 44.774 45.100 0.233 0.000 0.929 202 G HN 0.393 nan 8.290 nan 0.000 0.435 203 K N 1.911 122.506 120.400 0.324 0.000 2.350 203 K HA 0.293 4.614 4.320 0.003 0.000 0.279 203 K C 0.060 176.642 176.600 -0.029 0.000 1.027 203 K CA -0.226 56.068 56.287 0.011 0.000 0.969 203 K CB 1.060 33.334 32.500 -0.377 0.000 0.954 203 K HN 0.259 nan 8.250 nan 0.000 0.474 207 D N 4.230 124.635 120.400 0.009 0.000 2.505 207 D HA 0.683 5.325 4.640 0.003 0.000 0.250 207 D C 0.326 176.564 176.300 -0.103 0.000 1.164 207 D CA -0.152 53.836 54.000 -0.020 0.000 0.870 207 D CB 2.408 43.189 40.800 -0.031 0.000 1.160 207 D HN 0.767 nan 8.370 nan 0.000 0.549 208 A N 3.653 126.375 122.820 -0.163 0.000 2.218 208 A HA 0.091 4.412 4.320 0.003 0.000 0.209 208 A C 0.873 178.333 177.584 -0.207 0.000 1.168 208 A CA 0.076 51.917 52.037 -0.326 0.000 0.804 208 A CB -0.652 17.937 19.000 -0.685 0.000 0.834 208 A HN 0.780 nan 8.150 nan 0.000 0.482 209 N N 0.497 119.120 118.700 -0.128 0.000 2.708 209 N HA -0.234 4.507 4.740 0.003 0.000 0.251 209 N C -0.106 175.382 175.510 -0.037 0.000 1.017 209 N CA 0.749 53.757 53.050 -0.071 0.000 0.742 209 N CB -1.044 37.395 38.487 -0.080 0.000 0.943 209 N HN 0.552 nan 8.380 nan 0.000 0.539 210 N N -3.776 114.901 118.700 -0.038 0.000 2.878 210 N HA -0.247 4.495 4.740 0.003 0.000 0.247 210 N C 0.786 176.329 175.510 0.055 0.000 1.021 210 N CA 1.144 54.217 53.050 0.038 0.000 0.873 210 N CB -1.420 37.124 38.487 0.095 0.000 1.128 210 N HN 0.664 nan 8.380 nan 0.000 0.571 211 A N -1.296 121.501 122.820 -0.038 0.000 2.208 211 A HA 0.115 4.437 4.320 0.003 0.000 0.209 211 A C 0.529 178.211 177.584 0.163 0.000 1.161 211 A CA 0.680 52.726 52.037 0.016 0.000 0.782 211 A CB 0.015 19.004 19.000 -0.018 0.000 0.816 211 A HN 0.274 nan 8.150 nan 0.000 0.477 212 Y N 0.214 120.591 120.300 0.128 0.000 2.496 212 Y HA 0.468 5.020 4.550 0.003 0.000 0.325 212 Y C 0.643 176.645 175.900 0.171 0.000 1.271 212 Y CA -1.942 56.240 58.100 0.135 0.000 1.368 212 Y CB 0.403 38.949 38.460 0.145 0.000 1.415 212 Y HN 0.458 nan 8.280 nan 0.000 0.527 213 N N -1.020 117.845 118.700 0.275 0.000 3.091 213 N HA 0.218 4.959 4.740 0.003 0.000 0.329 213 N C 0.205 175.705 175.510 -0.017 0.000 1.430 213 N CA -0.647 52.430 53.050 0.045 0.000 0.755 213 N CB 0.103 38.542 38.487 -0.078 0.000 1.626 213 N HN 0.434 nan 8.380 nan 0.000 0.614 214 L N 0.162 121.174 121.223 -0.353 0.000 2.017 214 L HA 0.047 4.389 4.340 0.003 0.000 0.208 214 L C 1.386 178.131 176.870 -0.208 0.000 1.073 214 L CA 1.871 56.543 54.840 -0.280 0.000 0.745 214 L CB -1.263 40.547 42.059 -0.414 0.000 0.894 214 L HN 0.548 nan 8.230 nan 0.000 0.432 215 N N -0.471 118.098 118.700 -0.219 0.000 2.120 215 N HA -0.150 4.592 4.740 0.003 0.000 0.188 215 N C 1.952 177.319 175.510 -0.238 0.000 1.024 215 N CA 1.470 54.384 53.050 -0.227 0.000 0.852 215 N CB -0.364 38.020 38.487 -0.171 0.000 1.003 215 N HN 0.350 nan 8.380 nan 0.000 0.424 216 L N 0.560 121.652 121.223 -0.218 0.000 2.042 216 L HA -0.177 4.164 4.340 0.003 0.000 0.210 216 L C 2.124 178.714 176.870 -0.466 0.000 1.076 216 L CA 1.159 55.795 54.840 -0.339 0.000 0.749 216 L CB -0.645 41.217 42.059 -0.329 0.000 0.893 216 L HN 0.180 nan 8.230 nan 0.000 0.432 217 T N -0.695 113.684 114.554 -0.292 0.000 2.708 217 T HA -0.201 4.150 4.350 0.003 0.000 0.266 217 T C 1.883 176.432 174.700 -0.252 0.000 1.037 217 T CA 1.262 63.255 62.100 -0.178 0.000 1.146 217 T CB -0.096 68.851 68.868 0.132 0.000 0.865 217 T HN 0.266 nan 8.240 nan 0.000 0.435 218 K N 0.850 120.996 120.400 -0.423 0.000 2.063 218 K HA -0.150 4.171 4.320 0.003 0.000 0.208 218 K C 2.423 178.859 176.600 -0.274 0.000 1.048 218 K CA 1.392 57.247 56.287 -0.721 0.000 0.928 218 K CB -0.129 31.715 32.500 -1.093 0.000 0.713 218 K HN 0.457 nan 8.250 nan 0.000 0.442 219 E N 0.676 120.734 120.200 -0.236 0.000 2.077 219 E HA -0.172 4.180 4.350 0.003 0.000 0.193 219 E C 1.861 178.384 176.600 -0.128 0.000 0.989 219 E CA 1.050 57.355 56.400 -0.159 0.000 0.800 219 E CB 0.214 29.778 29.700 -0.226 0.000 0.746 219 E HN 0.046 nan 8.360 nan 0.000 0.452 220 V N 1.095 120.899 119.914 -0.185 0.000 2.323 220 V HA -0.233 3.889 4.120 0.003 0.000 0.244 220 V C 2.440 178.534 176.094 0.001 0.000 1.041 220 V CA 1.354 63.581 62.300 -0.122 0.000 1.025 220 V CB -0.409 31.302 31.823 -0.187 0.000 0.656 220 V HN 0.327 nan 8.190 nan 0.000 0.451 221 L N 0.238 121.491 121.223 0.051 0.000 2.079 221 L HA -0.204 4.138 4.340 0.003 0.000 0.210 221 L C 2.713 179.712 176.870 0.215 0.000 1.081 221 L CA 1.669 56.611 54.840 0.171 0.000 0.752 221 L CB -0.794 41.438 42.059 0.287 0.000 0.896 221 L HN 0.377 nan 8.230 nan 0.000 0.433 222 A N -0.057 122.923 122.820 0.266 0.000 1.902 222 A HA -0.138 4.184 4.320 0.003 0.000 0.217 222 A C 2.477 180.111 177.584 0.084 0.000 1.181 222 A CA 1.628 53.788 52.037 0.205 0.000 0.623 222 A CB -0.675 18.470 19.000 0.242 0.000 0.818 222 A HN 0.397 nan 8.150 nan 0.000 0.443 223 A N -0.878 121.969 122.820 0.045 0.000 2.121 223 A HA 0.192 4.513 4.320 0.003 0.000 0.218 223 A C 1.577 179.173 177.584 0.020 0.000 1.154 223 A CA 0.967 53.011 52.037 0.012 0.000 0.679 223 A CB -0.376 18.609 19.000 -0.025 0.000 0.795 223 A HN 0.442 nan 8.150 nan 0.000 0.458 224 L N -0.822 120.425 121.223 0.040 0.000 2.928 224 L HA 0.171 4.513 4.340 0.003 0.000 0.246 224 L C 1.882 178.778 176.870 0.043 0.000 1.239 224 L CA -0.037 54.826 54.840 0.040 0.000 1.035 224 L CB 0.180 42.269 42.059 0.050 0.000 1.360 224 L HN 0.276 nan 8.230 nan 0.000 0.529 225 S N 0.450 116.172 115.700 0.037 0.000 2.419 225 S HA -0.164 4.307 4.470 0.003 0.000 0.235 225 S C 1.364 175.974 174.600 0.017 0.000 1.019 225 S CA 1.590 59.805 58.200 0.025 0.000 0.982 225 S CB 0.017 63.222 63.200 0.009 0.000 0.789 225 S HN 0.510 nan 8.310 nan 0.000 0.490 226 D N 0.405 120.814 120.400 0.016 0.000 2.333 226 D HA 0.114 4.755 4.640 0.003 0.000 0.208 226 D C 0.496 176.808 176.300 0.020 0.000 0.984 226 D CA 0.151 54.159 54.000 0.014 0.000 0.873 226 D CB -0.061 40.744 40.800 0.009 0.000 0.935 226 D HN 0.216 nan 8.370 nan 0.000 0.521 227 V N 1.611 121.541 119.914 0.026 0.000 2.834 227 V HA 0.033 4.155 4.120 0.003 0.000 0.301 227 V C 0.953 177.072 176.094 0.042 0.000 1.066 227 V CA -0.660 61.658 62.300 0.031 0.000 1.052 227 V CB 1.120 32.961 31.823 0.030 0.000 1.021 227 V HN -0.037 nan 8.190 nan 0.000 0.480 228 N N 2.691 121.420 118.700 0.048 0.000 3.210 228 N HA 0.052 4.793 4.740 0.003 0.000 0.314 228 N C -0.544 175.013 175.510 0.079 0.000 1.291 228 N CA -0.130 52.961 53.050 0.067 0.000 1.202 228 N CB -0.687 37.844 38.487 0.072 0.000 1.475 228 N HN 0.514 nan 8.380 nan 0.000 0.554 229 L N 2.361 123.628 121.223 0.072 0.000 2.407 229 L HA 0.104 4.445 4.340 0.003 0.000 0.282 229 L C 0.788 177.716 176.870 0.097 0.000 1.110 229 L CA 0.135 55.017 54.840 0.070 0.000 0.863 229 L CB -0.021 42.077 42.059 0.065 0.000 1.207 229 L HN 0.368 nan 8.230 nan 0.000 0.454 230 Y N 5.573 125.834 120.300 -0.064 0.000 2.201 230 Y HA 0.069 4.621 4.550 0.003 0.000 0.292 230 Y C 0.128 176.070 175.900 0.070 0.000 1.119 230 Y CA 0.918 58.986 58.100 -0.052 0.000 1.127 230 Y CB 0.277 38.632 38.460 -0.175 0.000 1.019 230 Y HN 0.588 nan 8.280 nan 0.000 0.514 231 W N 0.335 121.619 121.300 -0.027 0.000 3.062 231 W HA 0.542 5.203 4.660 0.002 0.000 0.336 231 W C -2.473 174.011 176.519 -0.060 0.000 1.224 231 W CA -2.425 54.851 57.345 -0.115 0.000 1.159 231 W CB 0.283 29.655 29.460 -0.146 0.000 1.454 231 W HN -0.086 nan 8.180 nan 0.000 0.569 232 L N 2.563 123.982 121.223 0.326 0.000 2.305 232 L HA 0.583 4.924 4.340 0.003 0.000 0.284 232 L C -0.525 176.425 176.870 0.133 0.000 1.013 232 L CA -0.570 54.401 54.840 0.218 0.000 0.819 232 L CB 1.456 43.585 42.059 0.118 0.000 1.227 232 L HN 0.658 nan 8.230 nan 0.000 0.417 233 E N 4.203 124.494 120.200 0.152 0.000 2.171 233 E HA 0.275 4.626 4.350 0.003 0.000 0.271 233 E C -0.759 175.821 176.600 -0.033 0.000 0.916 233 E CA -0.408 55.996 56.400 0.006 0.000 0.774 233 E CB 0.883 30.656 29.700 0.123 0.000 1.128 233 E HN 0.721 nan 8.360 nan 0.000 0.403 234 E N 2.442 122.600 120.200 -0.069 0.000 2.149 234 E HA -0.325 4.027 4.350 0.003 0.000 0.191 234 E C 0.584 177.104 176.600 -0.134 0.000 1.384 234 E CA 0.248 56.604 56.400 -0.073 0.000 0.698 234 E CB -1.188 28.492 29.700 -0.035 0.000 1.086 234 E HN 0.671 nan 8.360 nan 0.000 0.338 235 A N 0.706 123.385 122.820 -0.235 0.000 1.883 235 A HA -0.003 4.319 4.320 0.003 0.000 0.217 235 A C 0.808 178.294 177.584 -0.164 0.000 1.186 235 A CA 1.935 53.825 52.037 -0.245 0.000 0.624 235 A CB -0.248 18.513 19.000 -0.399 0.000 0.822 235 A HN 0.486 nan 8.150 nan 0.000 0.444 236 F N -5.843 114.133 119.950 0.044 0.000 2.711 236 F HA 0.578 5.107 4.527 0.003 0.000 0.313 236 F C -0.283 175.517 175.800 0.001 0.000 1.141 236 F CA -1.473 56.535 58.000 0.013 0.000 0.941 236 F CB 0.399 39.379 39.000 -0.032 0.000 1.349 236 F HN 0.090 nan 8.300 nan 0.000 0.464 237 H N 2.378 121.579 119.070 0.219 0.000 3.034 237 H HA 0.118 4.676 4.556 0.003 0.000 0.324 237 H C 0.034 175.468 175.328 0.176 0.000 1.015 237 H CA -0.010 56.126 56.048 0.147 0.000 1.429 237 H CB 0.721 30.552 29.762 0.115 0.000 1.429 237 H HN 0.613 nan 8.280 nan 0.000 0.585 238 E N 4.049 124.030 120.200 -0.364 0.000 2.652 238 E HA -0.107 4.244 4.350 0.003 0.000 0.255 238 E C -0.661 175.934 176.600 -0.007 0.000 0.952 238 E CA 0.373 56.732 56.400 -0.069 0.000 0.947 238 E CB 0.445 30.295 29.700 0.251 0.000 0.912 238 E HN 0.643 nan 8.360 nan 0.000 0.489 239 D N 2.526 122.791 120.400 -0.225 0.000 2.936 239 D HA 0.041 4.682 4.640 0.003 0.000 0.238 239 D C 0.340 176.241 176.300 -0.666 0.000 1.248 239 D CA -0.530 53.223 54.000 -0.412 0.000 0.903 239 D CB 1.552 42.196 40.800 -0.259 0.000 1.544 239 D HN 0.620 nan 8.370 nan 0.000 0.543 240 E N 2.606 122.051 120.200 -1.259 0.000 2.077 240 E HA -0.185 4.167 4.350 0.003 0.000 0.193 240 E C 1.601 177.943 176.600 -0.431 0.000 0.989 240 E CA 1.376 57.136 56.400 -1.066 0.000 0.800 240 E CB 0.212 29.003 29.700 -1.515 0.000 0.746 240 E HN 0.530 nan 8.360 nan 0.000 0.452 241 A N 1.014 123.625 122.820 -0.348 0.000 1.877 241 A HA -0.146 4.175 4.320 0.003 0.000 0.216 241 A C 2.202 179.696 177.584 -0.151 0.000 1.186 241 A CA 1.150 53.069 52.037 -0.196 0.000 0.620 241 A CB -0.645 18.256 19.000 -0.165 0.000 0.822 241 A HN 0.290 nan 8.150 nan 0.000 0.443 242 L N -2.194 118.903 121.223 -0.210 0.000 2.056 242 L HA -0.179 4.163 4.340 0.003 0.000 0.207 242 L C 2.549 179.434 176.870 0.024 0.000 1.078 242 L CA 1.248 55.962 54.840 -0.210 0.000 0.749 242 L CB -0.665 41.095 42.059 -0.498 0.000 0.901 242 L HN 0.390 nan 8.230 nan 0.000 0.433 243 Y N 0.252 120.585 120.300 0.056 0.000 2.373 243 Y HA -0.185 4.366 4.550 0.002 0.000 0.293 243 Y C 2.632 178.544 175.900 0.020 0.000 1.129 243 Y CA 0.768 58.913 58.100 0.075 0.000 1.226 243 Y CB -0.422 38.051 38.460 0.023 0.000 1.000 243 Y HN 0.271 nan 8.280 nan 0.000 0.549 244 E N 0.032 120.305 120.200 0.122 0.000 2.031 244 E HA -0.239 4.112 4.350 0.003 0.000 0.193 244 E C 2.022 178.671 176.600 0.081 0.000 0.994 244 E CA 1.324 57.762 56.400 0.064 0.000 0.800 244 E CB -0.151 29.549 29.700 -0.000 0.000 0.752 244 E HN 0.350 nan 8.360 nan 0.000 0.447 245 D N 0.483 120.919 120.400 0.059 0.000 2.092 245 D HA -0.201 4.440 4.640 0.003 0.000 0.193 245 D C 2.223 178.604 176.300 0.136 0.000 0.994 245 D CA 0.966 55.006 54.000 0.067 0.000 0.828 245 D CB -0.214 40.586 40.800 -0.001 0.000 0.963 245 D HN 0.214 nan 8.370 nan 0.000 0.450 246 L N 1.338 122.656 121.223 0.158 0.000 1.990 246 L HA -0.183 4.158 4.340 0.003 0.000 0.213 246 L C 2.270 179.301 176.870 0.269 0.000 1.072 246 L CA 1.842 56.812 54.840 0.216 0.000 0.755 246 L CB -0.680 41.556 42.059 0.294 0.000 0.889 246 L HN -0.107 nan 8.230 nan 0.000 0.432 247 K N -0.227 120.292 120.400 0.198 0.000 2.063 247 K HA -0.241 4.080 4.320 0.003 0.000 0.208 247 K C 2.127 178.813 176.600 0.143 0.000 1.048 247 K CA 1.825 58.198 56.287 0.143 0.000 0.928 247 K CB -0.391 32.161 32.500 0.086 0.000 0.713 247 K HN 0.557 nan 8.250 nan 0.000 0.442 248 E N -0.607 119.680 120.200 0.146 0.000 2.077 248 E HA -0.205 4.147 4.350 0.003 0.000 0.193 248 E C 1.916 178.613 176.600 0.162 0.000 0.989 248 E CA 1.087 57.561 56.400 0.123 0.000 0.800 248 E CB -0.183 29.581 29.700 0.107 0.000 0.746 248 E HN 0.393 nan 8.360 nan 0.000 0.452 249 W N 0.988 122.302 121.300 0.023 0.000 2.358 249 W HA -0.155 4.506 4.660 0.003 0.000 0.303 249 W C 1.765 178.295 176.519 0.018 0.000 1.208 249 W CA 1.266 58.622 57.345 0.019 0.000 1.274 249 W CB -0.195 29.280 29.460 0.026 0.000 1.138 249 W HN 0.048 nan 8.180 nan 0.000 0.515 250 L N 0.199 121.593 121.223 0.285 0.000 2.046 250 L HA -0.098 4.244 4.340 0.003 0.000 0.208 250 L C 2.735 179.582 176.870 -0.039 0.000 1.077 250 L CA 1.531 56.432 54.840 0.102 0.000 0.747 250 L CB -1.510 40.663 42.059 0.191 0.000 0.896 250 L HN 0.207 nan 8.230 nan 0.000 0.432 251 G N -1.039 107.762 108.800 0.003 0.000 2.459 251 G HA2 -0.267 3.695 3.960 0.003 0.000 0.217 251 G HA3 -0.267 3.695 3.960 0.003 0.000 0.217 251 G C 1.422 176.280 174.900 -0.070 0.000 1.183 251 G CA 0.267 45.354 45.100 -0.023 0.000 0.776 251 G HN 0.276 nan 8.290 nan 0.000 0.552 252 Q N 0.198 119.945 119.800 -0.089 0.000 2.217 252 Q HA -0.110 4.231 4.340 0.003 0.000 0.209 252 Q C 2.555 178.441 176.000 -0.190 0.000 0.988 252 Q CA 1.168 56.896 55.803 -0.126 0.000 0.878 252 Q CB -0.236 28.422 28.738 -0.133 0.000 0.909 252 Q HN 0.505 nan 8.270 nan 0.000 0.424 253 R N -1.056 119.276 120.500 -0.280 0.000 2.276 253 R HA 0.105 4.446 4.340 0.003 0.000 0.196 253 R C 1.159 177.349 176.300 -0.184 0.000 0.961 253 R CA 0.521 56.434 56.100 -0.311 0.000 1.024 253 R CB 0.262 30.239 30.300 -0.538 0.000 0.940 253 R HN 0.349 nan 8.270 nan 0.000 0.480 254 G N 1.853 110.577 108.800 -0.127 0.000 2.203 254 G HA2 -0.355 3.606 3.960 0.003 0.000 0.263 254 G HA3 -0.355 3.606 3.960 0.003 0.000 0.263 254 G C -0.094 174.768 174.900 -0.064 0.000 1.012 254 G CA 0.285 45.339 45.100 -0.077 0.000 0.749 254 G HN 0.415 nan 8.290 nan 0.000 0.512 255 Q N -0.139 119.615 119.800 -0.077 0.000 2.349 255 Q HA 0.373 4.714 4.340 0.003 0.000 0.254 255 Q C 0.232 176.231 176.000 -0.002 0.000 0.980 255 Q CA -0.416 55.364 55.803 -0.037 0.000 0.924 255 Q CB 0.067 28.778 28.738 -0.045 0.000 1.209 255 Q HN 0.508 nan 8.270 nan 0.000 0.445 256 N N 3.051 121.754 118.700 0.005 0.000 3.298 256 N HA 0.157 4.898 4.740 0.003 0.000 0.292 256 N C -1.400 174.109 175.510 -0.002 0.000 1.271 256 N CA -0.257 52.794 53.050 0.003 0.000 1.184 256 N CB 0.852 39.341 38.487 0.004 0.000 1.452 256 N HN 0.178 nan 8.380 nan 0.000 0.534 257 V N 2.000 121.922 119.914 0.013 0.000 2.398 257 V HA 0.299 4.420 4.120 0.003 0.000 0.286 257 V C 0.372 176.456 176.094 -0.016 0.000 1.026 257 V CA -0.879 61.427 62.300 0.010 0.000 0.868 257 V CB 1.458 33.322 31.823 0.068 0.000 0.982 257 V HN 0.389 nan 8.190 nan 0.000 0.443 258 L N 5.132 126.316 121.223 -0.065 0.000 2.439 258 L HA 0.372 4.713 4.340 0.003 0.000 0.269 258 L C -0.238 176.598 176.870 -0.057 0.000 1.179 258 L CA -0.280 54.512 54.840 -0.080 0.000 0.828 258 L CB 0.497 42.478 42.059 -0.130 0.000 1.106 258 L HN 0.384 nan 8.230 nan 0.000 0.467 259 I N 2.266 122.741 120.570 -0.158 0.000 2.321 259 I HA 0.456 4.628 4.170 0.003 0.000 0.291 259 I C 0.314 176.205 176.117 -0.376 0.000 0.998 259 I CA -0.160 60.974 61.300 -0.276 0.000 1.227 259 I CB 1.043 38.780 38.000 -0.439 0.000 1.368 259 I HN 0.597 nan 8.210 nan 0.000 0.466 260 A N 5.655 128.216 122.820 -0.431 0.000 2.365 260 A HA 0.830 5.152 4.320 0.003 0.000 0.318 260 A C -0.742 176.609 177.584 -0.388 0.000 1.091 260 A CA -0.338 51.348 52.037 -0.584 0.000 0.763 260 A CB 1.966 20.241 19.000 -1.208 0.000 1.248 260 A HN 0.694 nan 8.150 nan 0.000 0.442 261 D N -0.874 119.330 120.400 -0.326 0.000 2.755 261 D HA 0.508 5.150 4.640 0.003 0.000 0.277 261 D C 0.314 176.457 176.300 -0.262 0.000 1.261 261 D CA 0.962 54.838 54.000 -0.207 0.000 0.759 261 D CB 1.592 42.333 40.800 -0.099 0.000 1.279 261 D HN 1.460 nan 8.370 nan 0.000 0.420 262 G N 0.783 109.418 108.800 -0.275 0.000 2.367 262 G HA2 -0.131 3.830 3.960 0.003 0.000 0.181 262 G HA3 -0.131 3.830 3.960 0.003 0.000 0.181 262 G C 0.230 174.840 174.900 -0.483 0.000 1.000 262 G CA 0.474 45.238 45.100 -0.559 0.000 0.693 262 G HN 0.664 nan 8.290 nan 0.000 0.480 263 E N 0.762 120.830 120.200 -0.220 0.000 2.392 263 E HA 0.495 4.846 4.350 0.003 0.000 0.256 263 E C 1.277 177.848 176.600 -0.048 0.000 1.145 263 E CA 0.248 56.564 56.400 -0.141 0.000 0.929 263 E CB 0.834 30.415 29.700 -0.199 0.000 0.998 263 E HN 1.672 nan 8.360 nan 0.000 0.442 264 G N 0.880 109.694 108.800 0.025 0.000 2.547 264 G HA2 -0.299 3.662 3.960 0.003 0.000 0.271 264 G HA3 -0.299 3.662 3.960 0.003 0.000 0.271 264 G C -0.372 174.659 174.900 0.219 0.000 1.209 264 G CA 0.125 45.295 45.100 0.117 0.000 0.959 264 G HN 0.482 nan 8.290 nan 0.000 0.563 265 L N 2.103 123.424 121.223 0.164 0.000 2.387 265 L HA 0.640 4.981 4.340 0.003 0.000 0.267 265 L C 1.402 178.387 176.870 0.192 0.000 1.197 265 L CA 0.730 55.680 54.840 0.184 0.000 1.070 265 L CB -0.106 42.015 42.059 0.103 0.000 1.349 265 L HN 1.019 nan 8.230 nan 0.000 0.422 266 A N 1.347 124.269 122.820 0.171 0.000 2.366 266 A HA 0.427 4.748 4.320 0.003 0.000 0.249 266 A C 0.751 178.396 177.584 0.103 0.000 1.084 266 A CA -0.226 51.883 52.037 0.120 0.000 0.794 266 A CB 0.334 19.355 19.000 0.035 0.000 1.034 266 A HN 0.520 nan 8.150 nan 0.000 0.491 267 S N 1.313 117.035 115.700 0.037 0.000 2.549 267 S HA 0.199 4.670 4.470 0.003 0.000 0.286 267 S C -1.358 173.103 174.600 -0.232 0.000 1.314 267 S CA -0.724 57.415 58.200 -0.100 0.000 1.062 267 S CB 0.227 63.277 63.200 -0.250 0.000 0.865 267 S HN 0.458 nan 8.310 nan 0.000 0.498 268 P HA -0.038 nan 4.420 nan 0.000 0.222 268 P C 0.023 177.134 177.300 -0.315 0.000 1.147 268 P CA 1.343 64.268 63.100 -0.292 0.000 0.790 268 P CB -0.115 31.380 31.700 -0.341 0.000 0.780 269 H N -2.230 116.527 119.070 -0.521 0.000 2.520 269 H HA 0.165 4.723 4.556 0.003 0.000 0.284 269 H C 1.594 176.260 175.328 -1.103 0.000 1.037 269 H CA -0.664 54.910 56.048 -0.790 0.000 1.168 269 H CB 0.047 29.277 29.762 -0.887 0.000 1.497 269 H HN -0.024 nan 8.280 nan 0.000 0.547 270 L N 0.970 121.807 121.223 -0.642 0.000 2.012 270 L HA -0.198 4.144 4.340 0.003 0.000 0.210 270 L C 1.739 178.523 176.870 -0.144 0.000 1.073 270 L CA 1.535 56.155 54.840 -0.368 0.000 0.748 270 L CB -0.389 41.603 42.059 -0.111 0.000 0.891 270 L HN 0.298 nan 8.230 nan 0.000 0.431 271 I N -0.276 120.227 120.570 -0.112 0.000 2.226 271 I HA -0.284 3.888 4.170 0.003 0.000 0.245 271 I C 2.532 178.588 176.117 -0.101 0.000 1.100 271 I CA 1.536 62.788 61.300 -0.079 0.000 1.374 271 I CB -1.272 36.660 38.000 -0.113 0.000 1.057 271 I HN 0.520 nan 8.210 nan 0.000 0.413 272 E N 0.261 120.379 120.200 -0.135 0.000 2.058 272 E HA -0.254 4.097 4.350 0.003 0.000 0.194 272 E C 2.276 178.939 176.600 0.106 0.000 0.997 272 E CA 1.596 57.954 56.400 -0.069 0.000 0.801 272 E CB -0.075 29.559 29.700 -0.110 0.000 0.746 272 E HN 0.405 nan 8.360 nan 0.000 0.450 273 W N 0.384 121.697 121.300 0.022 0.000 2.335 273 W HA -0.085 4.577 4.660 0.003 0.000 0.311 273 W C 2.542 179.061 176.519 0.000 0.000 1.213 273 W CA 0.915 58.279 57.345 0.032 0.000 1.274 273 W CB -1.436 28.070 29.460 0.078 0.000 1.148 273 W HN 0.216 nan 8.180 nan 0.000 0.498 274 A N 0.757 123.695 122.820 0.197 0.000 1.892 274 A HA -0.293 4.029 4.320 0.003 0.000 0.218 274 A C 2.043 179.649 177.584 0.038 0.000 1.188 274 A CA 3.565 55.644 52.037 0.071 0.000 0.631 274 A CB -1.536 17.476 19.000 0.020 0.000 0.822 274 A HN 0.369 nan 8.150 nan 0.000 0.447 275 T N -2.610 111.939 114.554 -0.008 0.000 2.929 275 T HA -0.098 4.254 4.350 0.003 0.000 0.271 275 T C 1.582 176.321 174.700 0.066 0.000 1.085 275 T CA 1.351 63.437 62.100 -0.023 0.000 1.125 275 T CB -0.341 68.423 68.868 -0.173 0.000 0.874 275 T HN 0.538 nan 8.240 nan 0.000 0.494 276 R N 0.555 121.107 120.500 0.087 0.000 2.359 276 R HA 0.349 4.690 4.340 0.003 0.000 0.231 276 R C 1.621 177.964 176.300 0.071 0.000 0.913 276 R CA 0.368 56.520 56.100 0.087 0.000 1.075 276 R CB 0.194 30.557 30.300 0.105 0.000 1.087 276 R HN 0.585 nan 8.270 nan 0.000 0.515 277 G N 1.583 110.420 108.800 0.063 0.000 2.141 277 G HA2 -0.248 3.714 3.960 0.003 0.000 0.231 277 G HA3 -0.248 3.714 3.960 0.003 0.000 0.231 277 G C 0.856 175.770 174.900 0.023 0.000 0.984 277 G CA -0.081 45.041 45.100 0.038 0.000 0.660 277 G HN 0.171 nan 8.290 nan 0.000 0.525 278 R N -0.552 119.973 120.500 0.042 0.000 2.161 278 R HA 0.339 4.681 4.340 0.003 0.000 0.213 278 R C 0.926 177.151 176.300 -0.126 0.000 1.055 278 R CA 0.899 57.012 56.100 0.022 0.000 0.996 278 R CB -0.258 30.103 30.300 0.101 0.000 0.901 278 R HN 0.588 nan 8.270 nan 0.000 0.456 279 V N 1.558 121.408 119.914 -0.108 0.000 2.760 279 V HA 0.196 4.317 4.120 0.003 0.000 0.309 279 V C -0.138 175.873 176.094 -0.137 0.000 1.077 279 V CA -0.646 61.519 62.300 -0.225 0.000 0.910 279 V CB 2.845 34.566 31.823 -0.170 0.000 1.008 279 V HN -0.007 nan 8.190 nan 0.000 0.424 280 D N 1.784 122.079 120.400 -0.175 0.000 2.394 280 D HA 0.139 4.780 4.640 0.003 0.000 0.226 280 D C 0.163 176.391 176.300 -0.119 0.000 0.990 280 D CA 0.960 54.890 54.000 -0.118 0.000 0.902 280 D CB 1.385 42.113 40.800 -0.120 0.000 1.038 280 D HN 0.299 nan 8.370 nan 0.000 0.499 281 V N 2.980 122.768 119.914 -0.211 0.000 2.444 281 V HA 0.231 4.352 4.120 0.003 0.000 0.294 281 V C -0.497 175.456 176.094 -0.234 0.000 1.022 281 V CA -0.736 61.413 62.300 -0.252 0.000 0.850 281 V CB 2.570 34.085 31.823 -0.513 0.000 0.992 281 V HN 0.017 nan 8.190 nan 0.000 0.426 282 L N 5.052 126.237 121.223 -0.063 0.000 2.289 282 L HA 0.517 4.858 4.340 0.003 0.000 0.285 282 L C 0.541 177.495 176.870 0.139 0.000 1.049 282 L CA 0.273 55.127 54.840 0.022 0.000 0.804 282 L CB 1.345 43.523 42.059 0.198 0.000 1.195 282 L HN 0.763 nan 8.230 nan 0.000 0.428 283 Q N 2.796 122.570 119.800 -0.043 0.000 2.182 283 Q HA 0.204 4.545 4.340 0.003 0.000 0.270 283 Q C -0.959 175.132 176.000 0.152 0.000 0.861 283 Q CA -0.336 55.514 55.803 0.078 0.000 1.098 283 Q CB 0.476 29.190 28.738 -0.040 0.000 1.188 283 Q HN 0.433 nan 8.270 nan 0.000 0.464 284 Y N 1.207 121.714 120.300 0.344 0.000 2.702 284 Y HA -0.103 4.449 4.550 0.002 0.000 0.336 284 Y C 0.842 177.060 175.900 0.531 0.000 1.235 284 Y CA -0.095 58.127 58.100 0.204 0.000 1.492 284 Y CB 0.214 38.518 38.460 -0.259 0.000 1.308 284 Y HN 0.165 nan 8.280 nan 0.000 0.589 285 D N 1.848 122.552 120.400 0.507 0.000 2.443 285 D HA -0.042 4.599 4.640 0.003 0.000 0.239 285 D C 0.912 177.589 176.300 0.629 0.000 1.136 285 D CA -0.041 54.298 54.000 0.564 0.000 0.879 285 D CB 0.627 41.728 40.800 0.502 0.000 1.195 285 D HN 0.507 nan 8.370 nan 0.000 0.443 286 I N 4.302 125.195 120.570 0.538 0.000 2.567 286 I HA -0.144 4.027 4.170 0.003 0.000 0.257 286 I C 1.073 177.522 176.117 0.553 0.000 1.184 286 I CA 1.165 62.765 61.300 0.500 0.000 1.451 286 I CB 0.031 38.215 38.000 0.307 0.000 1.089 286 I HN 0.537 nan 8.210 nan 0.000 0.441 287 I N -1.977 118.877 120.570 0.472 0.000 3.039 287 I HA 0.036 4.207 4.170 0.003 0.000 0.270 287 I C 0.223 176.594 176.117 0.423 0.000 1.150 287 I CA 0.468 62.042 61.300 0.457 0.000 1.448 287 I CB -0.911 37.282 38.000 0.322 0.000 1.197 287 I HN 0.288 nan 8.210 nan 0.000 0.450 288 W N 5.097 126.505 121.300 0.180 0.000 2.543 288 W HA 0.449 5.111 4.660 0.003 0.000 0.318 288 W C -2.249 174.311 176.519 0.067 0.000 1.002 288 W CA -1.628 55.756 57.345 0.065 0.000 1.302 288 W CB 1.487 30.950 29.460 0.004 0.000 1.299 288 W HN -0.224 nan 8.180 nan 0.000 0.424 289 P HA 0.205 nan 4.420 nan 0.000 0.245 289 P C 0.697 177.904 177.300 -0.155 0.000 1.206 289 P CA 1.346 64.036 63.100 -0.684 0.000 0.781 289 P CB 0.668 31.593 31.700 -1.292 0.000 0.994 290 G N 0.271 109.157 108.800 0.143 0.000 2.610 290 G HA2 -0.275 3.686 3.960 0.003 0.000 0.304 290 G HA3 -0.275 3.686 3.960 0.003 0.000 0.304 290 G C -0.109 175.077 174.900 0.476 0.000 1.309 290 G CA -0.264 45.055 45.100 0.364 0.000 0.906 290 G HN 0.119 nan 8.290 nan 0.000 0.521 291 F N 0.507 120.604 119.950 0.244 0.000 2.128 291 F HA 0.059 4.587 4.527 0.003 0.000 0.295 291 F C 3.053 179.011 175.800 0.263 0.000 1.100 291 F CA 2.780 60.946 58.000 0.276 0.000 1.260 291 F CB -0.154 38.859 39.000 0.021 0.000 1.009 291 F HN 0.537 nan 8.300 nan 0.000 0.476 292 T N -1.488 113.325 114.554 0.431 0.000 2.708 292 T HA -0.289 4.062 4.350 0.003 0.000 0.266 292 T C 1.685 176.510 174.700 0.207 0.000 1.037 292 T CA 1.970 64.257 62.100 0.312 0.000 1.146 292 T CB -0.730 68.272 68.868 0.225 0.000 0.865 292 T HN 0.486 nan 8.240 nan 0.000 0.435 293 H N -0.837 118.281 119.070 0.081 0.000 2.387 293 H HA -0.013 4.545 4.556 0.003 0.000 0.299 293 H C 0.859 176.146 175.328 -0.069 0.000 1.099 293 H CA 1.011 57.029 56.048 -0.050 0.000 1.315 293 H CB 0.007 29.674 29.762 -0.159 0.000 1.380 293 H HN 0.416 nan 8.280 nan 0.000 0.513 297 L N 1.853 122.981 121.223 -0.157 0.000 2.056 297 L HA 0.100 4.442 4.340 0.003 0.000 0.207 297 L C 2.039 178.936 176.870 0.045 0.000 1.078 297 L CA 2.744 57.475 54.840 -0.182 0.000 0.749 297 L CB -0.779 41.009 42.059 -0.452 0.000 0.901 297 L HN 0.243 nan 8.230 nan 0.000 0.433 298 G N -1.120 107.826 108.800 0.244 0.000 2.476 298 G HA2 -0.348 3.614 3.960 0.003 0.000 0.218 298 G HA3 -0.348 3.614 3.960 0.003 0.000 0.218 298 G C 1.501 176.512 174.900 0.184 0.000 1.164 298 G CA 0.887 46.181 45.100 0.323 0.000 0.768 298 G HN 0.536 nan 8.290 nan 0.000 0.560 299 E N 0.076 120.351 120.200 0.125 0.000 2.038 299 E HA -0.200 4.151 4.350 0.003 0.000 0.195 299 E C 2.383 179.035 176.600 0.088 0.000 1.000 299 E CA 1.436 57.890 56.400 0.090 0.000 0.803 299 E CB -0.148 29.589 29.700 0.062 0.000 0.750 299 E HN 0.473 nan 8.360 nan 0.000 0.448 300 K N 0.272 120.716 120.400 0.072 0.000 2.057 300 K HA -0.150 4.172 4.320 0.003 0.000 0.207 300 K C 2.247 178.954 176.600 0.177 0.000 1.049 300 K CA 1.112 57.460 56.287 0.102 0.000 0.931 300 K CB -0.068 32.450 32.500 0.030 0.000 0.714 300 K HN 0.150 nan 8.250 nan 0.000 0.440 301 L N 0.885 122.189 121.223 0.135 0.000 2.027 301 L HA -0.206 4.136 4.340 0.003 0.000 0.206 301 L C 2.068 179.037 176.870 0.165 0.000 1.074 301 L CA 1.181 56.112 54.840 0.152 0.000 0.745 301 L CB -0.597 41.561 42.059 0.166 0.000 0.898 301 L HN 0.225 nan 8.230 nan 0.000 0.433 302 D N 0.541 121.027 120.400 0.144 0.000 2.133 302 D HA -0.209 4.432 4.640 0.003 0.000 0.195 302 D C 2.204 178.557 176.300 0.088 0.000 0.997 302 D CA 1.664 55.731 54.000 0.112 0.000 0.840 302 D CB -0.059 40.801 40.800 0.101 0.000 0.947 302 D HN 0.331 nan 8.370 nan 0.000 0.452 303 A N 0.107 122.978 122.820 0.084 0.000 2.019 303 A HA -0.190 4.132 4.320 0.003 0.000 0.219 303 A C 1.438 178.966 177.584 -0.093 0.000 1.164 303 A CA 1.447 53.482 52.037 -0.002 0.000 0.644 303 A CB -0.676 18.311 19.000 -0.021 0.000 0.805 303 A HN 0.320 nan 8.150 nan 0.000 0.449 304 H N -1.680 117.408 119.070 0.029 0.000 2.551 304 H HA 0.383 4.940 4.556 0.003 0.000 0.271 304 H C 1.435 176.781 175.328 0.030 0.000 0.984 304 H CA 0.322 56.386 56.048 0.028 0.000 1.164 304 H CB 0.214 29.992 29.762 0.027 0.000 1.437 304 H HN 0.559 nan 8.280 nan 0.000 0.550 305 G N 0.762 109.633 108.800 0.119 0.000 2.198 305 G HA2 -0.289 3.672 3.960 0.003 0.000 0.260 305 G HA3 -0.289 3.672 3.960 0.003 0.000 0.260 305 G C -0.059 174.892 174.900 0.085 0.000 1.025 305 G CA 0.199 45.349 45.100 0.084 0.000 0.769 305 G HN 0.289 nan 8.290 nan 0.000 0.507 306 L N -1.050 120.237 121.223 0.105 0.000 2.387 306 L HA 0.719 5.061 4.340 0.003 0.000 0.266 306 L C 1.111 178.031 176.870 0.083 0.000 1.059 306 L CA -1.113 53.774 54.840 0.079 0.000 0.801 306 L CB 1.014 43.118 42.059 0.076 0.000 1.223 306 L HN 0.127 nan 8.230 nan 0.000 0.456 307 R N 0.036 120.570 120.500 0.058 0.000 2.604 307 R HA 0.518 4.860 4.340 0.003 0.000 0.287 307 R C -1.046 175.296 176.300 0.069 0.000 0.970 307 R CA -0.534 55.598 56.100 0.053 0.000 0.946 307 R CB 1.788 32.103 30.300 0.024 0.000 1.127 307 R HN 0.505 nan 8.270 nan 0.000 0.473 308 S N 0.965 116.694 115.700 0.048 0.000 2.449 308 S HA 0.602 5.074 4.470 0.003 0.000 0.310 308 S C -0.817 173.611 174.600 -0.287 0.000 1.096 308 S CA -0.758 57.462 58.200 0.034 0.000 1.095 308 S CB 1.888 65.150 63.200 0.102 0.000 1.007 308 S HN 0.706 nan 8.310 nan 0.000 0.474 309 A N 4.500 127.198 122.820 -0.204 0.000 3.127 309 A HA 0.599 4.920 4.320 0.003 0.000 0.319 309 A C -3.078 174.453 177.584 -0.089 0.000 1.104 309 A CA -1.606 50.290 52.037 -0.235 0.000 0.802 309 A CB 0.200 19.170 19.000 -0.050 0.000 1.193 309 A HN 0.466 nan 8.150 nan 0.000 0.479 310 P HA -0.049 nan 4.420 nan 0.000 0.263 310 P C 0.017 177.428 177.300 0.185 0.000 1.195 310 P CA 0.479 63.575 63.100 -0.007 0.000 0.762 310 P CB 0.135 31.626 31.700 -0.348 0.000 0.799 311 H N 3.798 123.007 119.070 0.231 0.000 2.928 311 H HA 0.078 4.636 4.556 0.002 0.000 0.338 311 H C -0.835 174.620 175.328 0.210 0.000 1.047 311 H CA 0.548 56.727 56.048 0.219 0.000 1.435 311 H CB 0.270 30.164 29.762 0.219 0.000 1.428 311 H HN 0.418 nan 8.280 nan 0.000 0.590 312 C N 7.592 126.690 119.300 -0.337 0.000 2.620 312 C HA 0.475 4.936 4.460 0.003 0.000 0.356 312 C C -2.037 172.783 174.990 -0.284 0.000 1.082 312 C CA -0.490 58.407 59.018 -0.201 0.000 1.293 312 C CB -1.061 26.619 27.740 -0.100 0.000 1.836 312 C HN 0.808 nan 8.230 nan 0.000 0.453 313 Y N 3.654 123.770 120.300 -0.306 0.000 2.424 313 Y HA 0.575 5.126 4.550 0.003 0.000 0.323 313 Y C 0.504 176.444 175.900 0.067 0.000 1.174 313 Y CA 0.840 58.871 58.100 -0.115 0.000 1.060 313 Y CB 1.810 40.225 38.460 -0.075 0.000 1.314 313 Y HN 1.251 nan 8.280 nan 0.000 0.439 314 G N 3.579 112.136 108.800 -0.405 0.000 2.175 314 G HA2 -0.260 3.702 3.960 0.003 0.000 0.244 314 G HA3 -0.260 3.702 3.960 0.003 0.000 0.244 314 G C -0.550 174.291 174.900 -0.098 0.000 0.982 314 G CA 0.160 45.157 45.100 -0.172 0.000 0.641 314 G HN 0.774 nan 8.290 nan 0.000 0.527 315 N N -0.129 118.506 118.700 -0.109 0.000 2.621 315 N HA 0.577 5.318 4.740 0.003 0.000 0.271 315 N C 1.105 176.566 175.510 -0.082 0.000 1.181 315 N CA 0.638 53.659 53.050 -0.047 0.000 0.805 315 N CB 1.015 39.524 38.487 0.037 0.000 1.351 315 N HN 0.491 nan 8.380 nan 0.000 0.539 316 A N 2.886 125.652 122.820 -0.089 0.000 1.940 316 A HA -0.205 4.116 4.320 0.003 0.000 0.219 316 A C 1.693 179.281 177.584 0.007 0.000 1.176 316 A CA 1.249 53.231 52.037 -0.092 0.000 0.631 316 A CB -0.755 18.221 19.000 -0.041 0.000 0.814 316 A HN 0.765 nan 8.150 nan 0.000 0.446 317 Y N 0.746 121.020 120.300 -0.043 0.000 2.165 317 Y HA -0.122 4.429 4.550 0.003 0.000 0.286 317 Y C 2.437 178.260 175.900 -0.128 0.000 1.155 317 Y CA 1.490 59.573 58.100 -0.028 0.000 1.164 317 Y CB -0.628 37.755 38.460 -0.128 0.000 0.978 317 Y HN 0.269 nan 8.280 nan 0.000 0.513 318 G N 0.238 108.994 108.800 -0.073 0.000 2.462 318 G HA2 -0.269 3.693 3.960 0.003 0.000 0.220 318 G HA3 -0.269 3.693 3.960 0.003 0.000 0.220 318 G C 1.654 176.431 174.900 -0.205 0.000 1.121 318 G CA 1.244 46.279 45.100 -0.109 0.000 0.758 318 G HN 0.525 nan 8.290 nan 0.000 0.559 319 I N -0.501 119.829 120.570 -0.399 0.000 2.127 319 I HA -0.232 3.939 4.170 0.003 0.000 0.241 319 I C 2.418 178.181 176.117 -0.590 0.000 1.075 319 I CA 1.260 62.200 61.300 -0.599 0.000 1.334 319 I CB -0.273 37.094 38.000 -1.054 0.000 1.040 319 I HN 0.203 nan 8.210 nan 0.000 0.405 320 Y N 0.398 120.505 120.300 -0.322 0.000 2.263 320 Y HA -0.034 4.518 4.550 0.003 0.000 0.292 320 Y C 2.589 178.509 175.900 0.033 0.000 1.130 320 Y CA 0.755 58.672 58.100 -0.304 0.000 1.179 320 Y CB -1.013 37.029 38.460 -0.697 0.000 0.998 320 Y HN 0.074 nan 8.280 nan 0.000 0.532 321 A N -0.048 122.706 122.820 -0.111 0.000 1.883 321 A HA -0.223 4.098 4.320 0.003 0.000 0.217 321 A C 2.429 180.286 177.584 0.455 0.000 1.186 321 A CA 2.241 54.364 52.037 0.143 0.000 0.624 321 A CB -1.143 17.832 19.000 -0.042 0.000 0.822 321 A HN 0.403 nan 8.150 nan 0.000 0.444 322 S N -0.380 115.456 115.700 0.227 0.000 2.370 322 S HA -0.085 4.386 4.470 0.003 0.000 0.226 322 S C 2.083 176.754 174.600 0.118 0.000 1.033 322 S CA 1.143 59.463 58.200 0.201 0.000 1.011 322 S CB -0.799 62.510 63.200 0.182 0.000 0.852 322 S HN 0.813 nan 8.310 nan 0.000 0.457 323 G N 1.175 110.072 108.800 0.161 0.000 2.491 323 G HA2 -0.290 3.672 3.960 0.003 0.000 0.218 323 G HA3 -0.290 3.672 3.960 0.003 0.000 0.218 323 G C 1.091 176.013 174.900 0.036 0.000 1.180 323 G CA 1.358 46.513 45.100 0.093 0.000 0.774 323 G HN 0.539 nan 8.290 nan 0.000 0.562 324 H N -0.564 118.687 119.070 0.301 0.000 2.357 324 H HA 0.029 4.586 4.556 0.003 0.000 0.301 324 H C 2.308 177.827 175.328 0.319 0.000 1.082 324 H CA 1.184 57.481 56.048 0.415 0.000 1.342 324 H CB -0.255 29.901 29.762 0.656 0.000 1.389 324 H HN 0.280 nan 8.280 nan 0.000 0.511 325 L N 0.820 122.281 121.223 0.397 0.000 2.127 325 L HA -0.228 4.114 4.340 0.003 0.000 0.211 325 L C 2.381 179.079 176.870 -0.286 0.000 1.089 325 L CA 1.853 56.649 54.840 -0.073 0.000 0.757 325 L CB -0.851 41.020 42.059 -0.314 0.000 0.899 325 L HN 0.373 nan 8.230 nan 0.000 0.434 326 S N -0.302 114.996 115.700 -0.670 0.000 2.392 326 S HA -0.271 4.201 4.470 0.003 0.000 0.232 326 S C 2.124 176.497 174.600 -0.379 0.000 1.041 326 S CA 1.171 58.751 58.200 -1.033 0.000 1.026 326 S CB -1.143 61.288 63.200 -1.281 0.000 0.845 326 S HN 0.564 nan 8.310 nan 0.000 0.465 327 A N 1.157 123.857 122.820 -0.200 0.000 2.125 327 A HA 0.434 4.755 4.320 0.003 0.000 0.219 327 A C 2.223 179.812 177.584 0.008 0.000 1.156 327 A CA 1.415 53.413 52.037 -0.065 0.000 0.671 327 A CB -0.957 18.067 19.000 0.040 0.000 0.794 327 A HN 1.039 nan 8.150 nan 0.000 0.459 328 A N -1.225 121.602 122.820 0.012 0.000 2.348 328 A HA 0.517 4.839 4.320 0.003 0.000 0.224 328 A C 0.230 177.851 177.584 0.062 0.000 1.227 328 A CA 0.252 52.324 52.037 0.058 0.000 0.885 328 A CB 0.278 19.325 19.000 0.079 0.000 0.933 328 A HN 0.332 nan 8.150 nan 0.000 0.506 329 V N 0.044 119.989 119.914 0.051 0.000 2.525 329 V HA 0.288 4.410 4.120 0.003 0.000 0.299 329 V C 1.141 177.306 176.094 0.119 0.000 1.034 329 V CA -0.734 61.638 62.300 0.119 0.000 0.863 329 V CB 1.445 33.388 31.823 0.200 0.000 0.999 329 V HN 0.560 nan 8.190 nan 0.000 0.423 330 R N 3.181 123.745 120.500 0.107 0.000 2.073 330 R HA -0.054 4.288 4.340 0.003 0.000 0.234 330 R C 0.752 177.115 176.300 0.105 0.000 1.134 330 R CA 1.509 57.662 56.100 0.088 0.000 0.952 330 R CB 0.230 30.573 30.300 0.070 0.000 0.850 330 R HN 0.703 nan 8.270 nan 0.000 0.433 331 N N 0.557 119.331 118.700 0.122 0.000 2.466 331 N HA -0.003 4.739 4.740 0.003 0.000 0.251 331 N C -1.044 174.535 175.510 0.115 0.000 1.164 331 N CA -0.036 53.078 53.050 0.106 0.000 0.888 331 N CB -0.182 38.361 38.487 0.093 0.000 1.177 331 N HN 0.097 nan 8.380 nan 0.000 0.498 332 F N 1.325 121.270 119.950 -0.009 0.000 2.495 332 F HA 0.061 4.590 4.527 0.002 0.000 0.365 332 F C 1.490 177.255 175.800 -0.057 0.000 1.090 332 F CA 0.091 58.068 58.000 -0.038 0.000 1.235 332 F CB 1.031 39.991 39.000 -0.067 0.000 1.119 332 F HN 0.023 nan 8.300 nan 0.000 0.562 333 E N 4.717 124.607 120.200 -0.517 0.000 2.048 333 E HA 0.111 4.462 4.350 0.003 0.000 0.193 333 E C -0.622 175.638 176.600 -0.566 0.000 0.956 333 E CA 0.988 57.185 56.400 -0.338 0.000 0.846 333 E CB 0.094 29.861 29.700 0.111 0.000 0.827 333 E HN 0.451 nan 8.360 nan 0.000 0.466 334 F N -0.740 119.076 119.950 -0.224 0.000 2.619 334 F HA 0.260 4.788 4.527 0.003 0.000 0.308 334 F C -0.456 175.376 175.800 0.054 0.000 1.097 334 F CA -0.964 57.078 58.000 0.070 0.000 0.953 334 F CB 1.554 40.758 39.000 0.342 0.000 1.287 334 F HN -0.347 nan 8.300 nan 0.000 0.446 335 V N 1.558 121.718 119.914 0.409 0.000 2.488 335 V HA 0.119 4.240 4.120 0.003 0.000 0.277 335 V C 0.093 176.127 176.094 -0.099 0.000 1.046 335 V CA -0.501 61.923 62.300 0.207 0.000 0.986 335 V CB 1.153 33.081 31.823 0.175 0.000 0.989 335 V HN 0.712 nan 8.190 nan 0.000 0.475 336 E N 4.286 124.340 120.200 -0.244 0.000 2.129 336 E HA 0.155 4.507 4.350 0.003 0.000 0.283 336 E C -1.348 175.036 176.600 -0.361 0.000 1.080 336 E CA -0.365 55.658 56.400 -0.629 0.000 0.867 336 E CB 0.405 29.926 29.700 -0.299 0.000 1.056 336 E HN 0.640 nan 8.360 nan 0.000 0.404 337 Y N 4.061 124.065 120.300 -0.493 0.000 2.331 337 Y HA 0.305 4.857 4.550 0.003 0.000 0.338 337 Y C -0.888 174.905 175.900 -0.178 0.000 0.992 337 Y CA -0.747 57.176 58.100 -0.296 0.000 1.121 337 Y CB 1.281 39.593 38.460 -0.247 0.000 1.184 337 Y HN 0.463 nan 8.280 nan 0.000 0.469 338 D N 4.035 124.029 120.400 -0.677 0.000 2.505 338 D HA 0.131 4.772 4.640 0.003 0.000 0.249 338 D C -1.617 174.251 176.300 -0.721 0.000 1.082 338 D CA -0.516 53.218 54.000 -0.442 0.000 0.839 338 D CB 1.332 41.927 40.800 -0.342 0.000 1.317 338 D HN 0.540 nan 8.370 nan 0.000 0.497 339 D N 3.474 123.681 120.400 -0.322 0.000 2.352 339 D HA 0.269 4.910 4.640 0.003 0.000 0.245 339 D C -0.537 175.674 176.300 -0.147 0.000 1.224 339 D CA -0.005 53.893 54.000 -0.170 0.000 0.879 339 D CB -0.046 40.821 40.800 0.111 0.000 1.057 339 D HN 0.356 nan 8.370 nan 0.000 0.491 340 I N 2.190 122.657 120.570 -0.172 0.000 2.608 340 I HA 0.242 4.414 4.170 0.003 0.000 0.295 340 I C -0.080 175.993 176.117 -0.073 0.000 1.049 340 I CA -0.745 60.479 61.300 -0.128 0.000 1.063 340 I CB 2.529 40.425 38.000 -0.173 0.000 1.248 340 I HN 0.073 nan 8.210 nan 0.000 0.424 341 T N 6.140 120.657 114.554 -0.062 0.000 2.788 341 T HA 0.494 4.845 4.350 0.003 0.000 0.296 341 T C -0.212 174.449 174.700 -0.066 0.000 1.009 341 T CA -0.339 61.726 62.100 -0.057 0.000 0.949 341 T CB 0.520 69.362 68.868 -0.043 0.000 0.946 341 T HN 0.150 nan 8.240 nan 0.000 0.453 342 I N 3.551 124.073 120.570 -0.080 0.000 2.315 342 I HA 0.232 4.403 4.170 0.003 0.000 0.291 342 I C 0.753 176.820 176.117 -0.084 0.000 1.006 342 I CA -0.947 60.308 61.300 -0.076 0.000 1.265 342 I CB 0.976 38.932 38.000 -0.074 0.000 1.387 342 I HN 0.661 nan 8.210 nan 0.000 0.475 343 E N 4.851 125.015 120.200 -0.060 0.000 2.417 343 E HA 0.419 4.771 4.350 0.003 0.000 0.261 343 E C 0.743 177.309 176.600 -0.058 0.000 1.000 343 E CA 0.071 56.438 56.400 -0.055 0.000 0.919 343 E CB 0.425 30.107 29.700 -0.031 0.000 0.955 343 E HN 0.852 nan 8.360 nan 0.000 0.455 347 V N 1.972 121.718 119.914 -0.281 0.000 3.271 347 V HA 0.236 4.357 4.120 0.003 0.000 0.327 347 V C 1.622 177.704 176.094 -0.020 0.000 1.389 347 V CA 0.820 62.945 62.300 -0.291 0.000 1.156 347 V CB -0.139 31.290 31.823 -0.657 0.000 1.103 347 V HN 0.479 nan 8.190 nan 0.000 0.453 348 S N 0.927 116.611 115.700 -0.026 0.000 2.469 348 S HA -0.015 4.457 4.470 0.003 0.000 0.238 348 S C 1.919 176.546 174.600 0.045 0.000 0.998 348 S CA 1.338 59.547 58.200 0.016 0.000 0.957 348 S CB -0.671 62.519 63.200 -0.018 0.000 0.764 348 S HN 0.794 nan 8.310 nan 0.000 0.514 349 G N -0.129 108.704 108.800 0.054 0.000 2.443 349 G HA2 0.020 3.981 3.960 0.003 0.000 0.219 349 G HA3 0.020 3.981 3.960 0.003 0.000 0.219 349 G C 0.164 175.055 174.900 -0.015 0.000 1.131 349 G CA 0.204 45.308 45.100 0.006 0.000 0.775 349 G HN 0.567 nan 8.290 nan 0.000 0.547 350 Y N 0.465 120.791 120.300 0.044 0.000 2.309 350 Y HA 0.508 5.060 4.550 0.003 0.000 0.327 350 Y C 0.889 176.834 175.900 0.076 0.000 1.172 350 Y CA -0.737 57.429 58.100 0.111 0.000 1.280 350 Y CB 0.941 39.541 38.460 0.232 0.000 1.234 350 Y HN 0.208 nan 8.280 nan 0.000 0.512 351 R N 2.247 122.866 120.500 0.198 0.000 2.698 351 R HA 0.679 5.020 4.340 0.003 0.000 0.275 351 R C -2.066 174.262 176.300 0.046 0.000 1.001 351 R CA -0.811 55.333 56.100 0.074 0.000 0.896 351 R CB 1.420 31.695 30.300 -0.041 0.000 1.218 351 R HN 0.474 nan 8.270 nan 0.000 0.462 352 I N 1.700 122.240 120.570 -0.050 0.000 2.336 352 I HA 0.395 4.567 4.170 0.003 0.000 0.292 352 I C -0.325 175.724 176.117 -0.114 0.000 0.991 352 I CA -0.262 60.967 61.300 -0.119 0.000 1.227 352 I CB 1.299 39.117 38.000 -0.302 0.000 1.366 352 I HN 0.844 nan 8.210 nan 0.000 0.466 353 E N 6.353 126.516 120.200 -0.062 0.000 2.321 353 E HA 0.202 4.554 4.350 0.003 0.000 0.281 353 E C -0.388 176.182 176.600 -0.051 0.000 0.910 353 E CA -0.456 55.890 56.400 -0.089 0.000 0.770 353 E CB 1.191 30.802 29.700 -0.147 0.000 1.225 353 E HN 0.593 nan 8.360 nan 0.000 0.417 354 N N 2.880 121.506 118.700 -0.124 0.000 2.721 354 N HA -0.234 4.508 4.740 0.003 0.000 0.249 354 N C 0.429 175.857 175.510 -0.138 0.000 1.072 354 N CA 1.615 54.587 53.050 -0.130 0.000 0.710 354 N CB -0.966 37.486 38.487 -0.059 0.000 0.993 354 N HN 1.015 nan 8.380 nan 0.000 0.547 355 G N -0.656 108.021 108.800 -0.205 0.000 2.143 355 G HA2 -0.292 3.670 3.960 0.003 0.000 0.248 355 G HA3 -0.292 3.670 3.960 0.003 0.000 0.248 355 G C -0.226 174.678 174.900 0.005 0.000 0.991 355 G CA 0.839 45.820 45.100 -0.198 0.000 0.689 355 G HN 0.614 nan 8.290 nan 0.000 0.522 356 E N -0.943 119.248 120.200 -0.016 0.000 2.317 356 E HA 0.617 4.969 4.350 0.003 0.000 0.270 356 E C -0.575 176.036 176.600 0.019 0.000 0.885 356 E CA -0.993 55.411 56.400 0.007 0.000 0.760 356 E CB 2.465 32.144 29.700 -0.035 0.000 1.227 356 E HN 0.241 nan 8.360 nan 0.000 0.434 357 I N 2.860 123.430 120.570 0.001 0.000 2.315 357 I HA 0.158 4.329 4.170 0.003 0.000 0.291 357 I C -0.544 175.598 176.117 0.041 0.000 1.006 357 I CA -0.448 60.887 61.300 0.058 0.000 1.265 357 I CB 0.301 38.345 38.000 0.072 0.000 1.387 357 I HN 0.491 nan 8.210 nan 0.000 0.475 358 H N 6.910 125.977 119.070 -0.004 0.000 2.723 358 H HA 0.241 4.798 4.556 0.003 0.000 0.294 358 H C -0.618 174.660 175.328 -0.083 0.000 1.079 358 H CA -0.608 55.409 56.048 -0.052 0.000 1.411 358 H CB 1.234 30.960 29.762 -0.060 0.000 1.439 358 H HN 0.298 nan 8.280 nan 0.000 0.474 359 V N 7.297 127.139 119.914 -0.119 0.000 2.432 359 V HA 0.134 4.256 4.120 0.003 0.000 0.275 359 V C -1.713 174.222 176.094 -0.264 0.000 1.043 359 V CA -1.611 60.510 62.300 -0.299 0.000 0.925 359 V CB 1.204 32.856 31.823 -0.286 0.000 0.985 359 V HN 0.671 nan 8.190 nan 0.000 0.466 360 P HA 0.201 nan 4.420 nan 0.000 0.274 360 P C -0.039 177.279 177.300 0.031 0.000 1.231 360 P CA -0.388 62.619 63.100 -0.154 0.000 0.790 360 P CB 1.297 32.868 31.700 -0.215 0.000 0.951 361 A N 1.620 124.475 122.820 0.057 0.000 2.359 361 A HA 0.196 4.518 4.320 0.003 0.000 0.240 361 A C 0.918 178.487 177.584 -0.025 0.000 1.306 361 A CA 0.019 52.100 52.037 0.073 0.000 0.898 361 A CB -1.253 17.796 19.000 0.082 0.000 0.956 361 A HN 0.636 nan 8.150 nan 0.000 0.497 362 T N -2.238 112.305 114.554 -0.019 0.000 2.874 362 T HA 0.514 4.865 4.350 0.003 0.000 0.281 362 T C -2.914 171.761 174.700 -0.042 0.000 0.994 362 T CA -2.095 59.988 62.100 -0.030 0.000 1.015 362 T CB 0.796 69.654 68.868 -0.016 0.000 1.028 362 T HN 0.008 nan 8.240 nan 0.000 0.523 363 P HA 0.359 nan 4.420 nan 0.000 0.269 363 P C 1.122 178.377 177.300 -0.076 0.000 1.209 363 P CA 1.157 64.204 63.100 -0.088 0.000 0.776 363 P CB 0.027 31.675 31.700 -0.086 0.000 0.876 364 G N 1.675 110.381 108.800 -0.157 0.000 2.550 364 G HA2 -0.331 3.631 3.960 0.003 0.000 0.277 364 G HA3 -0.331 3.631 3.960 0.003 0.000 0.277 364 G C 0.364 175.055 174.900 -0.349 0.000 1.190 364 G CA 0.034 44.999 45.100 -0.225 0.000 0.971 364 G HN 0.409 nan 8.290 nan 0.000 0.559 365 F N 2.959 122.881 119.950 -0.047 0.000 2.773 365 F HA 0.405 4.934 4.527 0.003 0.000 0.304 365 F C 2.256 178.157 175.800 0.169 0.000 1.129 365 F CA 1.340 59.252 58.000 -0.147 0.000 1.378 365 F CB 0.264 39.219 39.000 -0.074 0.000 1.095 365 F HN 1.597 nan 8.300 nan 0.000 0.565 366 G N 1.059 110.013 108.800 0.257 0.000 2.155 366 G HA2 -0.325 3.636 3.960 0.003 0.000 0.257 366 G HA3 -0.325 3.636 3.960 0.003 0.000 0.257 366 G C 0.294 175.318 174.900 0.207 0.000 0.983 366 G CA 0.095 45.317 45.100 0.204 0.000 0.676 366 G HN 0.344 nan 8.290 nan 0.000 0.528 367 I N 0.671 121.358 120.570 0.195 0.000 2.353 367 I HA 0.427 4.599 4.170 0.003 0.000 0.293 367 I C 0.319 176.392 176.117 -0.074 0.000 0.992 367 I CA -0.999 60.281 61.300 -0.033 0.000 1.268 367 I CB 1.860 39.780 38.000 -0.133 0.000 1.387 367 I HN -0.145 nan 8.210 nan 0.000 0.478 368 V N 7.186 126.961 119.914 -0.231 0.000 2.311 368 V HA 0.309 4.431 4.120 0.003 0.000 0.275 368 V C -0.184 175.694 176.094 -0.360 0.000 1.022 368 V CA -0.432 61.765 62.300 -0.173 0.000 0.830 368 V CB 0.418 32.176 31.823 -0.108 0.000 1.012 368 V HN 0.377 nan 8.190 nan 0.000 0.452 369 F N 2.289 122.020 119.950 -0.365 0.000 2.384 369 F HA 0.305 4.834 4.527 0.002 0.000 0.338 369 F C 0.909 176.505 175.800 -0.341 0.000 1.103 369 F CA -0.401 57.293 58.000 -0.510 0.000 1.157 369 F CB 0.775 39.074 39.000 -1.168 0.000 1.167 369 F HN 0.409 nan 8.300 nan 0.000 0.529 370 D N 3.193 123.548 120.400 -0.075 0.000 2.359 370 D HA -0.019 4.623 4.640 0.003 0.000 0.250 370 D C 0.740 177.055 176.300 0.026 0.000 1.264 370 D CA 0.096 54.078 54.000 -0.029 0.000 0.911 370 D CB 0.314 41.095 40.800 -0.031 0.000 1.056 370 D HN 0.469 nan 8.370 nan 0.000 0.499 371 D N 3.418 123.853 120.400 0.058 0.000 2.106 371 D HA -0.209 4.433 4.640 0.003 0.000 0.191 371 D C 1.392 177.754 176.300 0.103 0.000 0.997 371 D CA 1.401 55.482 54.000 0.136 0.000 0.834 371 D CB 0.290 41.166 40.800 0.126 0.000 0.956 371 D HN 0.531 nan 8.370 nan 0.000 0.448 372 E N 0.516 120.757 120.200 0.069 0.000 2.085 372 E HA -0.138 4.214 4.350 0.003 0.000 0.194 372 E C 2.008 178.659 176.600 0.085 0.000 0.994 372 E CA 0.260 56.698 56.400 0.063 0.000 0.801 372 E CB -0.381 29.339 29.700 0.034 0.000 0.743 372 E HN 0.158 nan 8.360 nan 0.000 0.453 373 L N 0.045 121.310 121.223 0.070 0.000 2.056 373 L HA -0.113 4.228 4.340 0.003 0.000 0.207 373 L C 2.032 178.978 176.870 0.126 0.000 1.078 373 L CA 1.300 56.199 54.840 0.098 0.000 0.749 373 L CB -0.315 41.776 42.059 0.052 0.000 0.901 373 L HN 0.018 nan 8.230 nan 0.000 0.433 374 V N -0.683 119.288 119.914 0.094 0.000 2.343 374 V HA -0.293 3.828 4.120 0.003 0.000 0.247 374 V C 2.474 178.596 176.094 0.046 0.000 1.051 374 V CA 2.184 64.527 62.300 0.072 0.000 1.036 374 V CB -1.130 30.777 31.823 0.140 0.000 0.654 374 V HN 0.538 nan 8.190 nan 0.000 0.451 375 T N -0.682 113.915 114.554 0.072 0.000 2.720 375 T HA -0.282 4.070 4.350 0.003 0.000 0.268 375 T C 1.756 176.500 174.700 0.073 0.000 1.037 375 T CA 2.324 64.456 62.100 0.053 0.000 1.144 375 T CB -0.430 68.477 68.868 0.065 0.000 0.864 375 T HN 0.590 nan 8.240 nan 0.000 0.444 376 Y N 1.748 122.047 120.300 -0.002 0.000 2.128 376 Y HA -0.091 4.460 4.550 0.002 0.000 0.284 376 Y C 1.965 177.860 175.900 -0.009 0.000 1.154 376 Y CA 1.161 59.260 58.100 -0.002 0.000 1.149 376 Y CB -0.526 37.934 38.460 -0.001 0.000 0.976 376 Y HN 0.149 nan 8.280 nan 0.000 0.505 377 L N -0.735 120.424 121.223 -0.107 0.000 2.109 377 L HA -0.160 4.181 4.340 0.003 0.000 0.207 377 L C 2.393 179.151 176.870 -0.186 0.000 1.086 377 L CA 0.995 55.715 54.840 -0.200 0.000 0.760 377 L CB -0.539 41.470 42.059 -0.084 0.000 0.910 377 L HN 0.220 nan 8.230 nan 0.000 0.437 378 I N 0.337 120.823 120.570 -0.141 0.000 2.118 378 I HA -0.339 3.833 4.170 0.003 0.000 0.241 378 I C 2.266 178.330 176.117 -0.089 0.000 1.070 378 I CA 1.450 62.673 61.300 -0.128 0.000 1.327 378 I CB -0.445 37.489 38.000 -0.111 0.000 1.034 378 I HN 0.343 nan 8.210 nan 0.000 0.405 379 N N 0.374 119.017 118.700 -0.096 0.000 2.120 379 N HA -0.184 4.557 4.740 0.003 0.000 0.188 379 N C 1.880 177.317 175.510 -0.122 0.000 1.024 379 N CA 1.181 54.187 53.050 -0.073 0.000 0.852 379 N CB -0.443 38.017 38.487 -0.045 0.000 1.003 379 N HN 0.315 nan 8.380 nan 0.000 0.424 380 R N 0.166 120.502 120.500 -0.274 0.000 2.062 380 R HA 0.072 4.414 4.340 0.003 0.000 0.231 380 R C 0.799 177.017 176.300 -0.137 0.000 1.136 380 R CA 1.605 57.530 56.100 -0.291 0.000 0.948 380 R CB 0.139 30.085 30.300 -0.589 0.000 0.845 380 R HN 0.135 nan 8.270 nan 0.000 0.430 381 S N -1.710 113.923 115.700 -0.112 0.000 2.679 381 S HA 0.270 4.742 4.470 0.003 0.000 0.258 381 S C 0.299 174.932 174.600 0.054 0.000 1.068 381 S CA -0.166 58.019 58.200 -0.025 0.000 1.115 381 S CB 1.659 64.836 63.200 -0.038 0.000 1.078 381 S HN 0.509 nan 8.310 nan 0.000 0.603 382 G N 1.295 110.113 108.800 0.030 0.000 2.849 382 G HA2 0.641 4.602 3.960 0.003 0.000 0.174 382 G HA3 0.641 4.602 3.960 0.003 0.000 0.174 382 G C -0.841 174.184 174.900 0.207 0.000 1.370 382 G CA -0.700 44.460 45.100 0.101 0.000 1.040 382 G HN 0.413 nan 8.290 nan 0.000 0.582 383 W N -2.336 119.045 121.300 0.135 0.000 3.025 383 W HA 0.699 5.360 4.660 0.002 0.000 0.343 383 W C -1.255 175.308 176.519 0.074 0.000 1.246 383 W CA -0.786 56.606 57.345 0.078 0.000 1.178 383 W CB 1.069 30.560 29.460 0.052 0.000 1.463 383 W HN 0.792 nan 8.180 nan 0.000 0.578 384 S N 0.760 116.739 115.700 0.465 0.000 2.540 384 S HA 0.498 4.969 4.470 0.003 0.000 0.275 384 S C -1.487 173.305 174.600 0.320 0.000 1.123 384 S CA -0.362 58.014 58.200 0.292 0.000 0.907 384 S CB 2.055 65.326 63.200 0.118 0.000 1.081 384 S HN 0.424 nan 8.310 nan 0.000 0.476 385 E N 1.642 122.000 120.200 0.263 0.000 2.272 385 E HA 0.647 4.998 4.350 0.003 0.000 0.269 385 E C 0.345 176.931 176.600 -0.024 0.000 0.877 385 E CA -0.007 56.466 56.400 0.122 0.000 0.755 385 E CB 1.455 31.252 29.700 0.161 0.000 1.192 385 E HN 1.260 nan 8.360 nan 0.000 0.422 386 G N 2.640 111.307 108.800 -0.222 0.000 2.660 386 G HA2 -0.118 3.843 3.960 0.003 0.000 0.247 386 G HA3 -0.118 3.843 3.960 0.003 0.000 0.247 386 G C -0.895 173.611 174.900 -0.656 0.000 1.328 386 G CA -0.758 44.043 45.100 -0.498 0.000 0.884 386 G HN 0.627 nan 8.290 nan 0.000 0.531 387 H N -0.796 118.325 119.070 0.086 0.000 2.946 387 H HA 0.746 5.303 4.556 0.002 0.000 0.365 387 H C 0.367 175.806 175.328 0.185 0.000 1.197 387 H CA 0.294 56.407 56.048 0.108 0.000 1.131 387 H CB 1.829 31.646 29.762 0.093 0.000 1.849 387 H HN 1.330 nan 8.280 nan 0.000 0.555 388 H N 0.116 119.297 119.070 0.185 0.000 3.253 388 H HA -0.204 4.354 4.556 0.003 0.000 0.181 388 H C -0.436 174.989 175.328 0.162 0.000 1.011 388 H CA 0.491 56.623 56.048 0.141 0.000 1.445 388 H CB -0.069 29.763 29.762 0.116 0.000 1.785 388 H HN 1.036 nan 8.280 nan 0.000 0.320 389 H N 0.000 118.607 119.070 -0.772 0.000 2.539 389 H HA 0.000 4.557 4.556 0.002 0.000 0.296 389 H CA 0.000 55.798 56.048 -0.416 0.000 1.023 389 H CB 0.000 29.502 29.762 -0.433 0.000 1.292 389 H HN 0.000 nan 8.280 nan 0.000 0.496