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 3e5l_1_A DATA FIRST_RESID 7 DATA SEQUENCE DAPTVPKARS CPFLPPDGIA DIRAAAPVTR ATFTSGHEAW LVTGYEEVRA DATA SEQUENCE LLRDSSFSVQ VPHALATQDG VVTQKPGRGS LLWQDEPEHT SDRKLLAKEF DATA SEQUENCE TVRRMQALRP NIQRIVDEHL DAIEARGGPV DLVKTFANAV PSMVISDLFG DATA SEQUENCE VPVERRAEFQ DIAEAMMRVD QDAAATEAAG MRLGGLLYQL VQERRANPGD DATA SEQUENCE DLISALITTE DPDGVVDDMF LMNAAGTLLI AAHDTTACMI GLGTALLLDS DATA SEQUENCE PDQLALLRED PSLVGNAVEE LLRYLTIGQF GGERVATRDV ELGGVRIAKG DATA SEQUENCE EQVVAHVLAA DFDPAFVEEP ERFDITRRPA PHLAFGFGAH QCIGQQLARI DATA SEQUENCE ELQIVFETLF RRLPGLRLAK PVEELRFRHD MVFYGVHELP VTWH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.261 176.300 -0.065 0.000 2.045 7 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 7 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 8 A N 3.311 126.086 122.820 -0.076 0.000 2.445 8 A HA 0.523 4.825 4.320 -0.031 0.000 0.242 8 A C -2.036 175.488 177.584 -0.101 0.000 1.075 8 A CA -0.645 51.340 52.037 -0.088 0.000 0.777 8 A CB -0.016 18.922 19.000 -0.105 0.000 1.013 8 A HN 0.314 nan 8.150 nan 0.000 0.493 9 P HA 0.078 nan 4.420 nan 0.000 0.267 9 P C 0.217 177.418 177.300 -0.165 0.000 1.200 9 P CA 0.257 63.289 63.100 -0.114 0.000 0.772 9 P CB 0.151 31.792 31.700 -0.099 0.000 0.855 10 T N -0.562 113.896 114.554 -0.159 0.000 2.884 10 T HA 0.185 4.516 4.350 -0.031 0.000 0.298 10 T C 0.401 174.964 174.700 -0.228 0.000 0.998 10 T CA -0.658 61.321 62.100 -0.203 0.000 1.124 10 T CB -0.134 68.645 68.868 -0.150 0.000 0.931 10 T HN 0.142 nan 8.240 nan 0.000 0.531 11 V N 6.393 126.104 119.914 -0.339 0.000 2.557 11 V HA 0.133 4.234 4.120 -0.031 0.000 0.301 11 V C -1.657 174.345 176.094 -0.154 0.000 1.026 11 V CA -1.156 60.972 62.300 -0.287 0.000 1.137 11 V CB -0.533 31.068 31.823 -0.370 0.000 0.917 11 V HN 0.856 nan 8.190 nan 0.000 0.484 12 P HA 0.070 nan 4.420 nan 0.000 0.262 12 P C 0.299 177.576 177.300 -0.039 0.000 1.182 12 P CA 0.261 63.311 63.100 -0.084 0.000 0.761 12 P CB 0.475 32.118 31.700 -0.095 0.000 0.795 13 K N 1.718 122.097 120.400 -0.036 0.000 2.538 13 K HA 0.285 4.586 4.320 -0.031 0.000 0.215 13 K C 0.146 176.725 176.600 -0.036 0.000 1.345 13 K CA -0.088 56.203 56.287 0.007 0.000 0.985 13 K CB 0.756 33.272 32.500 0.026 0.000 1.116 13 K HN 0.489 nan 8.250 nan 0.000 0.582 14 A N 1.765 124.545 122.820 -0.067 0.000 2.331 14 A HA 0.467 4.768 4.320 -0.031 0.000 0.283 14 A C -0.753 176.768 177.584 -0.105 0.000 1.142 14 A CA -0.398 51.586 52.037 -0.088 0.000 0.812 14 A CB 0.363 19.313 19.000 -0.084 0.000 1.074 14 A HN 0.251 nan 8.150 nan 0.000 0.497 15 R N 2.272 122.699 120.500 -0.121 0.000 2.360 15 R HA 0.293 4.615 4.340 -0.031 0.000 0.318 15 R C 0.773 177.000 176.300 -0.121 0.000 0.950 15 R CA 0.160 56.175 56.100 -0.143 0.000 0.837 15 R CB 1.546 31.733 30.300 -0.190 0.000 1.165 15 R HN 0.874 nan 8.270 nan 0.000 0.458 16 S N 0.592 116.232 115.700 -0.099 0.000 2.436 16 S HA -0.055 4.396 4.470 -0.031 0.000 0.228 16 S C 0.934 175.491 174.600 -0.072 0.000 1.014 16 S CA -0.124 58.033 58.200 -0.072 0.000 0.950 16 S CB 0.254 63.423 63.200 -0.051 0.000 0.784 16 S HN 0.612 nan 8.310 nan 0.000 0.504 17 C N 3.929 123.175 119.300 -0.090 0.000 2.319 17 C HA 0.651 5.093 4.460 -0.031 0.000 0.323 17 C C -1.671 173.199 174.990 -0.201 0.000 1.277 17 C CA -2.134 56.829 59.018 -0.091 0.000 1.517 17 C CB 1.417 29.159 27.740 0.004 0.000 2.206 17 C HN 0.291 nan 8.230 nan 0.000 0.486 18 P HA -0.007 nan 4.420 nan 0.000 0.226 18 P C 0.794 177.715 177.300 -0.631 0.000 1.153 18 P CA 1.175 63.808 63.100 -0.779 0.000 0.777 18 P CB -0.013 30.692 31.700 -1.658 0.000 0.794 19 F N -1.322 118.568 119.950 -0.100 0.000 2.749 19 F HA 0.208 4.716 4.527 -0.032 0.000 0.300 19 F C 1.281 177.098 175.800 0.029 0.000 1.103 19 F CA -0.023 58.018 58.000 0.068 0.000 1.342 19 F CB -0.168 38.914 39.000 0.136 0.000 1.098 19 F HN -0.154 nan 8.300 nan 0.000 0.586 20 L N 0.317 121.546 121.223 0.010 0.000 2.313 20 L HA 0.564 4.885 4.340 -0.031 0.000 0.268 20 L C -2.201 174.441 176.870 -0.381 0.000 1.010 20 L CA -2.804 51.895 54.840 -0.235 0.000 0.814 20 L CB 0.937 42.919 42.059 -0.129 0.000 1.304 20 L HN -0.303 nan 8.230 nan 0.000 0.441 21 P HA 0.188 nan 4.420 nan 0.000 0.271 21 P C -2.674 174.446 177.300 -0.301 0.000 1.244 21 P CA -1.245 61.580 63.100 -0.458 0.000 0.793 21 P CB -0.658 30.708 31.700 -0.555 0.000 0.984 22 P HA -0.058 nan 4.420 nan 0.000 0.262 22 P C 0.680 177.884 177.300 -0.160 0.000 1.182 22 P CA 0.637 63.641 63.100 -0.161 0.000 0.761 22 P CB 0.080 31.719 31.700 -0.101 0.000 0.795 23 D N 3.437 123.757 120.400 -0.134 0.000 2.133 23 D HA -0.174 4.447 4.640 -0.031 0.000 0.192 23 D C 1.990 178.226 176.300 -0.106 0.000 1.001 23 D CA 2.013 55.944 54.000 -0.114 0.000 0.844 23 D CB -0.581 40.166 40.800 -0.087 0.000 0.944 23 D HN 0.559 nan 8.370 nan 0.000 0.447 24 G N 0.463 109.204 108.800 -0.099 0.000 2.625 24 G HA2 -0.128 3.813 3.960 -0.031 0.000 0.214 24 G HA3 -0.128 3.813 3.960 -0.031 0.000 0.214 24 G C 1.632 176.470 174.900 -0.103 0.000 1.132 24 G CA -0.114 44.932 45.100 -0.091 0.000 0.782 24 G HN 0.215 nan 8.290 nan 0.000 0.538 25 I N 0.691 121.181 120.570 -0.134 0.000 2.500 25 I HA 0.019 4.170 4.170 -0.031 0.000 0.252 25 I C 3.002 179.043 176.117 -0.127 0.000 1.142 25 I CA 0.878 62.077 61.300 -0.169 0.000 1.451 25 I CB 0.123 37.966 38.000 -0.261 0.000 1.093 25 I HN 0.206 nan 8.210 nan 0.000 0.430 26 A N 0.210 122.972 122.820 -0.098 0.000 1.877 26 A HA -0.236 4.065 4.320 -0.031 0.000 0.216 26 A C 1.973 179.537 177.584 -0.033 0.000 1.186 26 A CA 2.082 54.089 52.037 -0.051 0.000 0.620 26 A CB -0.662 18.317 19.000 -0.036 0.000 0.822 26 A HN 0.326 nan 8.150 nan 0.000 0.443 27 D N 0.018 120.394 120.400 -0.039 0.000 2.149 27 D HA -0.122 4.500 4.640 -0.031 0.000 0.198 27 D C 1.820 178.104 176.300 -0.027 0.000 0.990 27 D CA 1.155 55.138 54.000 -0.028 0.000 0.839 27 D CB -0.333 40.447 40.800 -0.032 0.000 0.948 27 D HN 0.539 nan 8.370 nan 0.000 0.460 28 I N 0.365 120.910 120.570 -0.043 0.000 2.179 28 I HA -0.226 3.926 4.170 -0.031 0.000 0.242 28 I C 2.622 178.729 176.117 -0.017 0.000 1.088 28 I CA 0.848 62.127 61.300 -0.035 0.000 1.357 28 I CB -0.192 37.772 38.000 -0.059 0.000 1.051 28 I HN -0.074 nan 8.210 nan 0.000 0.409 29 R N 1.226 121.711 120.500 -0.025 0.000 2.083 29 R HA -0.219 4.102 4.340 -0.031 0.000 0.237 29 R C 2.351 178.662 176.300 0.019 0.000 1.137 29 R CA 1.831 57.932 56.100 0.001 0.000 0.951 29 R CB -0.298 30.005 30.300 0.004 0.000 0.851 29 R HN 0.383 nan 8.270 nan 0.000 0.434 30 A N 0.299 123.128 122.820 0.014 0.000 1.933 30 A HA -0.086 4.215 4.320 -0.031 0.000 0.218 30 A C 2.248 179.843 177.584 0.019 0.000 1.175 30 A CA 1.743 53.792 52.037 0.020 0.000 0.628 30 A CB -0.544 18.465 19.000 0.015 0.000 0.814 30 A HN 0.558 nan 8.150 nan 0.000 0.444 31 A N -1.196 121.632 122.820 0.013 0.000 1.878 31 A HA 0.560 4.861 4.320 -0.031 0.000 0.213 31 A C 1.330 178.929 177.584 0.026 0.000 1.192 31 A CA 1.373 53.419 52.037 0.016 0.000 0.619 31 A CB -0.251 18.755 19.000 0.010 0.000 0.837 31 A HN 1.394 nan 8.150 nan 0.000 0.446 32 A N -0.615 122.222 122.820 0.029 0.000 3.007 32 A HA 0.584 4.886 4.320 -0.031 0.000 0.314 32 A C -2.107 175.509 177.584 0.053 0.000 1.153 32 A CA -0.806 51.259 52.037 0.046 0.000 0.780 32 A CB 0.509 19.541 19.000 0.053 0.000 1.258 32 A HN 0.134 nan 8.150 nan 0.000 0.460 33 P HA 0.001 nan 4.420 nan 0.000 0.230 33 P C 0.172 177.512 177.300 0.067 0.000 1.158 33 P CA 0.949 64.079 63.100 0.050 0.000 0.769 33 P CB 0.253 31.978 31.700 0.042 0.000 0.807 34 V N -0.639 119.326 119.914 0.085 0.000 2.443 34 V HA 0.495 4.596 4.120 -0.031 0.000 0.293 34 V C 0.010 176.243 176.094 0.232 0.000 1.021 34 V CA -0.210 62.173 62.300 0.138 0.000 0.848 34 V CB 1.788 33.635 31.823 0.041 0.000 0.998 34 V HN -0.019 nan 8.190 nan 0.000 0.424 35 T N 4.264 119.014 114.554 0.327 0.000 2.731 35 T HA 0.563 4.894 4.350 -0.031 0.000 0.300 35 T C -1.239 173.618 174.700 0.263 0.000 1.283 35 T CA -0.743 61.527 62.100 0.285 0.000 1.005 35 T CB 1.866 70.812 68.868 0.129 0.000 1.420 35 T HN 0.500 nan 8.240 nan 0.000 0.503 36 R N 0.746 121.265 120.500 0.032 0.000 2.540 36 R HA 0.883 5.204 4.340 -0.031 0.000 0.287 36 R C -0.546 175.705 176.300 -0.081 0.000 0.980 36 R CA -0.578 55.435 56.100 -0.146 0.000 0.966 36 R CB 1.302 31.419 30.300 -0.305 0.000 1.106 36 R HN 0.786 nan 8.270 nan 0.000 0.480 37 A N 0.708 123.489 122.820 -0.066 0.000 2.609 37 A HA 0.594 4.895 4.320 -0.031 0.000 0.291 37 A C -0.998 176.464 177.584 -0.203 0.000 1.096 37 A CA -0.574 51.335 52.037 -0.214 0.000 0.684 37 A CB 1.851 20.575 19.000 -0.459 0.000 1.282 37 A HN 0.490 nan 8.150 nan 0.000 0.412 38 T N 1.457 115.838 114.554 -0.288 0.000 2.767 38 T HA 0.615 4.946 4.350 -0.031 0.000 0.284 38 T C -0.667 173.816 174.700 -0.361 0.000 0.973 38 T CA 0.305 62.299 62.100 -0.177 0.000 0.996 38 T CB -0.042 68.757 68.868 -0.116 0.000 0.927 38 T HN 0.328 nan 8.240 nan 0.000 0.456 39 F N 0.591 120.511 119.950 -0.050 0.000 2.377 39 F HA 0.339 4.848 4.527 -0.031 0.000 0.335 39 F C 2.267 178.010 175.800 -0.095 0.000 1.099 39 F CA -0.849 57.114 58.000 -0.061 0.000 1.072 39 F CB 0.214 39.195 39.000 -0.031 0.000 1.417 39 F HN 0.424 nan 8.300 nan 0.000 0.495 40 T N -0.539 114.056 114.554 0.069 0.000 2.881 40 T HA -0.146 4.186 4.350 -0.031 0.000 0.270 40 T C 2.035 176.714 174.700 -0.036 0.000 1.068 40 T CA 1.788 63.855 62.100 -0.054 0.000 1.131 40 T CB -0.401 68.362 68.868 -0.175 0.000 0.871 40 T HN 0.595 nan 8.240 nan 0.000 0.479 41 S N 0.108 115.819 115.700 0.019 0.000 2.447 41 S HA 0.194 4.645 4.470 -0.031 0.000 0.233 41 S C 1.936 176.444 174.600 -0.153 0.000 1.006 41 S CA 1.040 59.236 58.200 -0.007 0.000 0.957 41 S CB -0.302 62.994 63.200 0.160 0.000 0.773 41 S HN 0.702 nan 8.310 nan 0.000 0.507 42 G N 0.503 109.230 108.800 -0.123 0.000 2.179 42 G HA2 -0.168 3.773 3.960 -0.031 0.000 0.220 42 G HA3 -0.168 3.773 3.960 -0.031 0.000 0.220 42 G C -0.023 174.721 174.900 -0.259 0.000 0.990 42 G CA 0.022 45.000 45.100 -0.204 0.000 0.646 42 G HN 0.654 nan 8.290 nan 0.000 0.517 43 H N 0.867 119.910 119.070 -0.045 0.000 2.505 43 H HA 0.500 5.037 4.556 -0.032 0.000 0.351 43 H C 0.161 175.533 175.328 0.073 0.000 1.151 43 H CA 0.308 56.316 56.048 -0.066 0.000 1.339 43 H CB 1.480 31.128 29.762 -0.190 0.000 1.483 43 H HN 0.514 nan 8.280 nan 0.000 0.558 44 E N 0.939 121.238 120.200 0.165 0.000 2.191 44 E HA 0.575 4.907 4.350 -0.031 0.000 0.278 44 E C -1.358 175.315 176.600 0.122 0.000 0.972 44 E CA -0.832 55.651 56.400 0.139 0.000 0.804 44 E CB 1.017 30.719 29.700 0.004 0.000 1.110 44 E HN 0.722 nan 8.360 nan 0.000 0.394 45 A N 3.773 126.727 122.820 0.222 0.000 2.567 45 A HA 0.463 4.764 4.320 -0.031 0.000 0.289 45 A C -1.876 175.736 177.584 0.047 0.000 1.177 45 A CA -0.935 51.132 52.037 0.050 0.000 0.694 45 A CB 0.442 19.360 19.000 -0.135 0.000 1.292 45 A HN 0.719 nan 8.150 nan 0.000 0.425 46 W N 0.078 121.476 121.300 0.163 0.000 2.303 46 W HA 0.468 5.108 4.660 -0.032 0.000 0.318 46 W C -0.003 176.654 176.519 0.230 0.000 1.362 46 W CA 0.302 57.745 57.345 0.162 0.000 1.234 46 W CB 0.750 30.269 29.460 0.099 0.000 1.248 46 W HN 0.475 nan 8.180 nan 0.000 0.546 47 L N 5.757 127.263 121.223 0.472 0.000 2.272 47 L HA 0.578 4.899 4.340 -0.031 0.000 0.289 47 L C -0.751 176.286 176.870 0.277 0.000 1.032 47 L CA -0.641 54.445 54.840 0.411 0.000 0.810 47 L CB 0.964 43.196 42.059 0.289 0.000 1.205 47 L HN 0.180 nan 8.230 nan 0.000 0.422 48 V N 4.677 124.722 119.914 0.218 0.000 2.334 48 V HA 0.404 4.505 4.120 -0.031 0.000 0.281 48 V C 0.761 176.927 176.094 0.120 0.000 1.016 48 V CA 0.218 62.592 62.300 0.123 0.000 0.832 48 V CB 0.965 32.815 31.823 0.045 0.000 0.999 48 V HN 0.929 nan 8.190 nan 0.000 0.439 49 T N 0.335 114.936 114.554 0.079 0.000 2.959 49 T HA 0.242 4.573 4.350 -0.031 0.000 0.254 49 T C 0.939 175.675 174.700 0.059 0.000 1.003 49 T CA 0.462 62.594 62.100 0.054 0.000 0.950 49 T CB 0.533 69.386 68.868 -0.026 0.000 1.090 49 T HN 0.739 nan 8.240 nan 0.000 0.503 50 G N 0.194 109.025 108.800 0.050 0.000 2.415 50 G HA2 0.402 4.343 3.960 -0.031 0.000 0.269 50 G HA3 0.402 4.343 3.960 -0.031 0.000 0.269 50 G C 0.187 175.124 174.900 0.061 0.000 1.209 50 G CA -0.615 44.526 45.100 0.069 0.000 0.835 50 G HN 0.207 nan 8.290 nan 0.000 0.534 51 Y N 0.868 121.151 120.300 -0.029 0.000 2.114 51 Y HA -0.239 4.292 4.550 -0.031 0.000 0.282 51 Y C 2.581 178.401 175.900 -0.134 0.000 1.165 51 Y CA 2.617 60.648 58.100 -0.115 0.000 1.148 51 Y CB 0.142 38.522 38.460 -0.133 0.000 0.972 51 Y HN 0.686 nan 8.280 nan 0.000 0.504 52 E N -0.387 119.823 120.200 0.016 0.000 2.106 52 E HA -0.225 4.106 4.350 -0.031 0.000 0.192 52 E C 1.760 178.280 176.600 -0.133 0.000 0.984 52 E CA 1.427 57.787 56.400 -0.067 0.000 0.806 52 E CB 0.043 29.772 29.700 0.049 0.000 0.750 52 E HN 0.566 nan 8.360 nan 0.000 0.458 53 E N -0.159 119.990 120.200 -0.085 0.000 2.072 53 E HA -0.113 4.218 4.350 -0.031 0.000 0.190 53 E C 2.027 178.549 176.600 -0.130 0.000 0.982 53 E CA 0.770 57.122 56.400 -0.081 0.000 0.803 53 E CB -0.070 29.606 29.700 -0.040 0.000 0.755 53 E HN 0.077 nan 8.360 nan 0.000 0.453 54 V N 0.836 120.649 119.914 -0.169 0.000 2.427 54 V HA -0.219 3.882 4.120 -0.031 0.000 0.248 54 V C 2.191 178.140 176.094 -0.242 0.000 1.051 54 V CA 1.648 63.838 62.300 -0.184 0.000 1.048 54 V CB -0.334 31.390 31.823 -0.165 0.000 0.666 54 V HN 0.190 nan 8.190 nan 0.000 0.456 55 R N -0.027 120.225 120.500 -0.414 0.000 2.081 55 R HA -0.120 4.201 4.340 -0.031 0.000 0.235 55 R C 2.438 178.687 176.300 -0.085 0.000 1.131 55 R CA 1.501 57.334 56.100 -0.444 0.000 0.960 55 R CB -0.582 29.249 30.300 -0.782 0.000 0.856 55 R HN 0.528 nan 8.270 nan 0.000 0.436 56 A N 1.345 124.107 122.820 -0.096 0.000 1.933 56 A HA -0.164 4.138 4.320 -0.031 0.000 0.218 56 A C 2.087 179.677 177.584 0.010 0.000 1.175 56 A CA 1.134 53.170 52.037 -0.001 0.000 0.628 56 A CB -0.441 18.551 19.000 -0.014 0.000 0.814 56 A HN 0.279 nan 8.150 nan 0.000 0.444 57 L N -0.293 120.880 121.223 -0.083 0.000 1.994 57 L HA -0.079 4.242 4.340 -0.031 0.000 0.208 57 L C 2.157 178.945 176.870 -0.137 0.000 1.071 57 L CA 1.864 56.574 54.840 -0.217 0.000 0.745 57 L CB -0.604 41.238 42.059 -0.362 0.000 0.892 57 L HN 0.351 nan 8.230 nan 0.000 0.431 58 L N -0.226 120.979 121.223 -0.029 0.000 2.201 58 L HA -0.107 4.214 4.340 -0.031 0.000 0.212 58 L C 2.759 179.701 176.870 0.119 0.000 1.105 58 L CA 1.247 56.127 54.840 0.068 0.000 0.775 58 L CB -0.574 41.584 42.059 0.164 0.000 0.913 58 L HN 0.418 nan 8.230 nan 0.000 0.440 59 R N 0.059 120.663 120.500 0.175 0.000 2.240 59 R HA -0.070 4.251 4.340 -0.031 0.000 0.203 59 R C 0.234 176.578 176.300 0.074 0.000 1.011 59 R CA 0.316 56.465 56.100 0.081 0.000 1.007 59 R CB 0.027 30.447 30.300 0.200 0.000 0.911 59 R HN 0.112 nan 8.270 nan 0.000 0.468 60 D N 1.212 121.689 120.400 0.128 0.000 2.339 60 D HA -0.020 4.601 4.640 -0.031 0.000 0.241 60 D C 0.377 176.794 176.300 0.195 0.000 1.183 60 D CA 0.017 54.125 54.000 0.179 0.000 0.859 60 D CB 1.673 42.664 40.800 0.318 0.000 1.067 60 D HN 0.235 nan 8.370 nan 0.000 0.484 61 S N 1.687 117.444 115.700 0.096 0.000 2.631 61 S HA -0.004 4.447 4.470 -0.031 0.000 0.217 61 S C 1.431 176.046 174.600 0.025 0.000 0.958 61 S CA -0.125 58.114 58.200 0.064 0.000 0.920 61 S CB 0.118 63.336 63.200 0.029 0.000 0.776 61 S HN 0.243 nan 8.310 nan 0.000 0.517 62 S N 0.923 116.615 115.700 -0.013 0.000 2.428 62 S HA 0.226 4.678 4.470 -0.031 0.000 0.230 62 S C 0.098 174.538 174.600 -0.267 0.000 1.014 62 S CA 0.313 58.409 58.200 -0.172 0.000 0.957 62 S CB -0.332 62.667 63.200 -0.335 0.000 0.784 62 S HN 0.638 nan 8.310 nan 0.000 0.499 63 F N 2.076 121.996 119.950 -0.049 0.000 2.438 63 F HA 0.347 4.855 4.527 -0.032 0.000 0.356 63 F C 0.847 176.588 175.800 -0.097 0.000 1.099 63 F CA -0.439 57.520 58.000 -0.069 0.000 1.185 63 F CB 0.791 39.754 39.000 -0.061 0.000 1.115 63 F HN -0.069 nan 8.300 nan 0.000 0.526 64 S N 2.287 117.995 115.700 0.013 0.000 2.646 64 S HA 0.364 4.815 4.470 -0.031 0.000 0.276 64 S C 0.464 174.938 174.600 -0.211 0.000 1.222 64 S CA -0.653 57.479 58.200 -0.113 0.000 1.014 64 S CB 1.592 64.700 63.200 -0.154 0.000 0.991 64 S HN 0.509 nan 8.310 nan 0.000 0.533 65 V N 2.646 122.311 119.914 -0.415 0.000 3.644 65 V HA 0.206 4.308 4.120 -0.031 0.000 0.267 65 V C 0.668 176.105 176.094 -1.094 0.000 1.277 65 V CA 0.548 62.464 62.300 -0.640 0.000 1.096 65 V CB -0.091 31.248 31.823 -0.806 0.000 0.828 65 V HN 0.860 nan 8.190 nan 0.000 0.446 66 Q N 1.599 120.760 119.800 -1.065 0.000 3.026 66 Q HA 0.209 4.531 4.340 -0.031 0.000 0.258 66 Q C -0.110 175.497 176.000 -0.655 0.000 1.388 66 Q CA -0.247 54.668 55.803 -1.479 0.000 1.000 66 Q CB 0.564 28.855 28.738 -0.745 0.000 1.634 66 Q HN 0.570 nan 8.270 nan 0.000 0.571 67 V N -0.815 118.839 119.914 -0.434 0.000 2.811 67 V HA 0.165 4.266 4.120 -0.031 0.000 0.302 67 V C -1.454 174.659 176.094 0.032 0.000 1.063 67 V CA -1.379 60.877 62.300 -0.073 0.000 1.088 67 V CB 0.558 32.377 31.823 -0.005 0.000 0.982 67 V HN 0.379 nan 8.190 nan 0.000 0.485 68 P HA 0.047 nan 4.420 nan 0.000 0.220 68 P C 0.169 177.109 177.300 -0.600 0.000 1.152 68 P CA 1.053 63.928 63.100 -0.375 0.000 0.812 68 P CB 0.035 31.414 31.700 -0.535 0.000 0.792 69 H N -0.860 118.159 119.070 -0.085 0.000 2.637 69 H HA 0.614 5.151 4.556 -0.032 0.000 0.363 69 H C -0.555 174.748 175.328 -0.043 0.000 1.131 69 H CA -1.012 54.951 56.048 -0.141 0.000 1.183 69 H CB 1.608 31.102 29.762 -0.448 0.000 1.637 69 H HN -0.070 nan 8.280 nan 0.000 0.531 70 A N 3.308 126.197 122.820 0.114 0.000 2.391 70 A HA 0.224 4.525 4.320 -0.031 0.000 0.316 70 A C 0.667 178.292 177.584 0.069 0.000 1.381 70 A CA -0.397 51.685 52.037 0.074 0.000 0.998 70 A CB -0.402 18.624 19.000 0.043 0.000 1.147 70 A HN 0.834 nan 8.150 nan 0.000 0.545 71 L N 2.328 123.562 121.223 0.018 0.000 2.240 71 L HA -0.066 4.255 4.340 -0.031 0.000 0.211 71 L C 2.565 179.433 176.870 -0.002 0.000 1.106 71 L CA 1.248 56.096 54.840 0.015 0.000 0.793 71 L CB -0.121 41.829 42.059 -0.181 0.000 0.927 71 L HN 0.726 nan 8.230 nan 0.000 0.446 72 A N -1.366 121.415 122.820 -0.064 0.000 2.235 72 A HA 0.043 4.344 4.320 -0.031 0.000 0.208 72 A C 1.044 178.528 177.584 -0.167 0.000 1.172 72 A CA 0.674 52.588 52.037 -0.205 0.000 0.786 72 A CB -0.418 18.505 19.000 -0.128 0.000 0.804 72 A HN 0.265 nan 8.150 nan 0.000 0.479 73 T N -1.570 112.947 114.554 -0.062 0.000 2.932 73 T HA 0.320 4.652 4.350 -0.031 0.000 0.289 73 T C 0.943 175.631 174.700 -0.020 0.000 1.039 73 T CA -0.561 61.522 62.100 -0.027 0.000 1.024 73 T CB 1.246 70.117 68.868 0.004 0.000 1.090 73 T HN 0.189 nan 8.240 nan 0.000 0.496 74 Q N 1.104 120.894 119.800 -0.017 0.000 2.050 74 Q HA -0.013 4.308 4.340 -0.031 0.000 0.202 74 Q C 0.346 176.336 176.000 -0.017 0.000 0.980 74 Q CA 1.475 57.265 55.803 -0.021 0.000 0.840 74 Q CB -0.330 28.398 28.738 -0.017 0.000 0.898 74 Q HN 0.766 nan 8.270 nan 0.000 0.424 75 D N -1.955 118.448 120.400 0.006 0.000 2.277 75 D HA 0.310 4.931 4.640 -0.031 0.000 0.250 75 D C 0.790 177.148 176.300 0.096 0.000 1.032 75 D CA -0.329 53.688 54.000 0.029 0.000 0.947 75 D CB 0.342 41.160 40.800 0.031 0.000 1.159 75 D HN 0.039 nan 8.370 nan 0.000 0.460 76 G N -0.268 108.658 108.800 0.211 0.000 3.186 76 G HA2 0.141 4.082 3.960 -0.031 0.000 0.214 76 G HA3 0.141 4.082 3.960 -0.031 0.000 0.214 76 G C -0.043 174.982 174.900 0.208 0.000 1.222 76 G CA -0.320 44.980 45.100 0.334 0.000 0.921 76 G HN 0.336 nan 8.290 nan 0.000 0.504 77 V N 1.633 121.618 119.914 0.117 0.000 2.389 77 V HA 0.095 4.196 4.120 -0.031 0.000 0.264 77 V C 0.375 176.474 176.094 0.008 0.000 1.049 77 V CA -0.571 61.766 62.300 0.060 0.000 0.932 77 V CB 1.333 33.177 31.823 0.034 0.000 1.011 77 V HN 0.037 nan 8.190 nan 0.000 0.475 78 V N 6.030 125.933 119.914 -0.017 0.000 2.446 78 V HA 0.109 4.210 4.120 -0.031 0.000 0.276 78 V C 0.953 176.939 176.094 -0.179 0.000 1.030 78 V CA -0.185 62.050 62.300 -0.109 0.000 1.033 78 V CB 0.545 32.299 31.823 -0.116 0.000 0.993 78 V HN 0.991 nan 8.190 nan 0.000 0.477 79 T N 4.375 118.811 114.554 -0.198 0.000 2.802 79 T HA 0.271 4.603 4.350 -0.031 0.000 0.305 79 T C 0.245 174.792 174.700 -0.255 0.000 1.053 79 T CA -0.793 61.201 62.100 -0.177 0.000 1.058 79 T CB 0.191 68.977 68.868 -0.137 0.000 0.988 79 T HN 0.866 nan 8.240 nan 0.000 0.539 80 Q N 0.565 120.258 119.800 -0.177 0.000 3.520 80 Q HA -0.079 4.242 4.340 -0.031 0.000 0.395 80 Q C -0.610 175.251 176.000 -0.230 0.000 1.035 80 Q CA 0.740 56.444 55.803 -0.166 0.000 1.260 80 Q CB -0.170 28.506 28.738 -0.103 0.000 1.061 80 Q HN 0.234 nan 8.270 nan 0.000 0.469 81 K N 3.766 124.017 120.400 -0.248 0.000 2.164 81 K HA 0.561 4.863 4.320 -0.031 0.000 0.258 81 K C -2.162 174.384 176.600 -0.090 0.000 0.951 81 K CA -2.117 54.013 56.287 -0.260 0.000 0.844 81 K CB 0.871 33.127 32.500 -0.407 0.000 1.099 81 K HN 0.622 nan 8.250 nan 0.000 0.435 82 P HA 0.351 nan 4.420 nan 0.000 0.278 82 P C 0.226 177.553 177.300 0.045 0.000 1.258 82 P CA -0.549 62.551 63.100 0.001 0.000 0.811 82 P CB 0.777 32.476 31.700 -0.002 0.000 1.063 83 G N 0.656 109.476 108.800 0.033 0.000 2.714 83 G HA2 0.220 4.161 3.960 -0.031 0.000 0.197 83 G HA3 0.220 4.161 3.960 -0.031 0.000 0.197 83 G C -0.313 174.604 174.900 0.028 0.000 1.449 83 G CA -0.663 44.469 45.100 0.053 0.000 1.065 83 G HN 0.391 nan 8.290 nan 0.000 0.575 84 R N 0.206 120.736 120.500 0.050 0.000 2.494 84 R HA 0.209 4.531 4.340 -0.031 0.000 0.291 84 R C 1.192 177.310 176.300 -0.303 0.000 0.953 84 R CA 0.895 57.025 56.100 0.051 0.000 1.098 84 R CB -0.474 29.979 30.300 0.255 0.000 0.911 84 R HN 1.421 nan 8.270 nan 0.000 0.407 85 G N 0.928 109.382 108.800 -0.578 0.000 2.213 85 G HA2 -0.364 3.578 3.960 -0.031 0.000 0.236 85 G HA3 -0.364 3.578 3.960 -0.031 0.000 0.236 85 G C 0.785 175.388 174.900 -0.494 0.000 0.991 85 G CA 0.556 44.927 45.100 -1.214 0.000 0.629 85 G HN 0.627 nan 8.290 nan 0.000 0.517 86 S N -0.037 115.535 115.700 -0.214 0.000 2.486 86 S HA 0.447 4.898 4.470 -0.031 0.000 0.220 86 S C 1.917 176.556 174.600 0.065 0.000 1.011 86 S CA 1.102 59.269 58.200 -0.055 0.000 0.921 86 S CB 0.110 63.309 63.200 -0.001 0.000 0.785 86 S HN 1.372 nan 8.310 nan 0.000 0.517 87 L N -1.444 119.849 121.223 0.117 0.000 3.159 87 L HA -0.263 4.058 4.340 -0.031 0.000 0.370 87 L C 1.732 178.849 176.870 0.411 0.000 1.458 87 L CA 1.308 56.324 54.840 0.293 0.000 3.093 87 L CB -1.780 40.422 42.059 0.238 0.000 1.152 87 L HN 0.321 nan 8.230 nan 0.000 0.779 88 L N -1.350 120.059 121.223 0.311 0.000 2.042 88 L HA -0.174 4.147 4.340 -0.031 0.000 0.210 88 L C 1.711 178.736 176.870 0.258 0.000 1.076 88 L CA 2.494 57.512 54.840 0.297 0.000 0.749 88 L CB -0.841 41.388 42.059 0.284 0.000 0.893 88 L HN 0.495 nan 8.230 nan 0.000 0.432 89 W N -0.168 121.162 121.300 0.050 0.000 3.102 89 W HA 0.230 4.878 4.660 -0.021 0.000 0.401 89 W C 0.521 177.072 176.519 0.054 0.000 1.070 89 W CA -0.489 56.862 57.345 0.009 0.000 1.921 89 W CB 0.100 29.561 29.460 0.002 0.000 1.118 89 W HN 0.120 nan 8.180 nan 0.000 0.647 90 Q N 0.755 120.683 119.800 0.214 0.000 2.241 90 Q HA 0.187 4.508 4.340 -0.031 0.000 0.254 90 Q C -0.464 175.623 176.000 0.145 0.000 0.917 90 Q CA -0.345 55.582 55.803 0.208 0.000 0.919 90 Q CB 1.695 30.613 28.738 0.300 0.000 1.237 90 Q HN -0.153 nan 8.270 nan 0.000 0.434 91 D N 1.623 122.075 120.400 0.087 0.000 2.268 91 D HA 0.094 4.715 4.640 -0.031 0.000 0.249 91 D C -0.268 176.107 176.300 0.126 0.000 1.008 91 D CA -0.542 53.497 54.000 0.065 0.000 0.939 91 D CB 1.199 41.992 40.800 -0.012 0.000 1.170 91 D HN 0.490 nan 8.370 nan 0.000 0.468 92 E N 1.161 121.429 120.200 0.113 0.000 2.467 92 E HA -0.005 4.326 4.350 -0.031 0.000 0.264 92 E C -1.778 174.858 176.600 0.060 0.000 1.020 92 E CA -0.629 55.830 56.400 0.099 0.000 0.945 92 E CB 0.340 30.084 29.700 0.073 0.000 0.942 92 E HN 0.127 nan 8.360 nan 0.000 0.449 93 P HA -0.053 nan 4.420 nan 0.000 0.227 93 P C 0.363 177.701 177.300 0.063 0.000 1.161 93 P CA 0.923 64.053 63.100 0.049 0.000 0.788 93 P CB 0.348 32.066 31.700 0.031 0.000 0.822 94 E N -0.756 119.494 120.200 0.083 0.000 2.047 94 E HA -0.125 4.207 4.350 -0.031 0.000 0.191 94 E C 1.297 177.961 176.600 0.107 0.000 0.987 94 E CA 0.323 56.779 56.400 0.094 0.000 0.799 94 E CB -0.487 29.276 29.700 0.106 0.000 0.752 94 E HN 0.429 nan 8.360 nan 0.000 0.449 95 H N 0.246 119.349 119.070 0.054 0.000 2.948 95 H HA -0.075 4.462 4.556 -0.033 0.000 0.351 95 H C 0.316 175.643 175.328 -0.002 0.000 1.079 95 H CA 1.708 57.773 56.048 0.030 0.000 1.407 95 H CB 0.771 30.543 29.762 0.016 0.000 1.373 95 H HN 0.127 nan 8.280 nan 0.000 0.605 96 T N 1.724 115.945 114.554 -0.554 0.000 13.263 96 T HA -0.296 4.035 4.350 -0.031 0.000 0.404 96 T C 1.794 176.418 174.700 -0.126 0.000 1.554 96 T CA 1.511 63.474 62.100 -0.227 0.000 2.546 96 T CB -1.839 67.014 68.868 -0.025 0.000 2.612 96 T HN 0.689 nan 8.240 nan 0.000 0.376 97 S N 1.749 117.419 115.700 -0.051 0.000 2.395 97 S HA -0.034 4.417 4.470 -0.031 0.000 0.225 97 S C 1.404 176.015 174.600 0.017 0.000 1.027 97 S CA 1.846 60.038 58.200 -0.014 0.000 0.965 97 S CB -0.280 62.924 63.200 0.007 0.000 0.812 97 S HN 0.528 nan 8.310 nan 0.000 0.482 98 D N 1.570 122.001 120.400 0.052 0.000 2.149 98 D HA 0.013 4.634 4.640 -0.031 0.000 0.201 98 D C 2.080 178.436 176.300 0.093 0.000 0.972 98 D CA 0.864 54.978 54.000 0.190 0.000 0.835 98 D CB -0.364 40.587 40.800 0.252 0.000 0.966 98 D HN 0.492 nan 8.370 nan 0.000 0.476 99 R N 0.892 121.323 120.500 -0.116 0.000 2.081 99 R HA -0.096 4.226 4.340 -0.031 0.000 0.235 99 R C 2.056 178.333 176.300 -0.039 0.000 1.131 99 R CA 1.069 57.084 56.100 -0.142 0.000 0.960 99 R CB 0.115 30.177 30.300 -0.398 0.000 0.856 99 R HN -0.097 nan 8.270 nan 0.000 0.436 100 K N 0.667 121.036 120.400 -0.051 0.000 2.044 100 K HA -0.185 4.117 4.320 -0.031 0.000 0.210 100 K C 2.113 178.726 176.600 0.022 0.000 1.049 100 K CA 1.633 57.909 56.287 -0.018 0.000 0.927 100 K CB -0.330 32.153 32.500 -0.028 0.000 0.713 100 K HN 0.240 nan 8.250 nan 0.000 0.443 101 L N 0.838 122.089 121.223 0.047 0.000 1.989 101 L HA -0.225 4.096 4.340 -0.031 0.000 0.211 101 L C 2.616 179.552 176.870 0.111 0.000 1.071 101 L CA 1.086 55.961 54.840 0.057 0.000 0.749 101 L CB -0.413 41.671 42.059 0.042 0.000 0.890 101 L HN 0.228 nan 8.230 nan 0.000 0.431 102 L N -0.489 120.841 121.223 0.179 0.000 1.990 102 L HA -0.278 4.043 4.340 -0.031 0.000 0.213 102 L C 2.643 179.621 176.870 0.180 0.000 1.072 102 L CA 1.735 56.692 54.840 0.195 0.000 0.755 102 L CB -0.434 41.731 42.059 0.178 0.000 0.889 102 L HN 0.331 nan 8.230 nan 0.000 0.432 103 A N -0.858 122.037 122.820 0.125 0.000 2.131 103 A HA -0.254 4.047 4.320 -0.031 0.000 0.220 103 A C 2.264 179.882 177.584 0.058 0.000 1.158 103 A CA 1.635 53.725 52.037 0.088 0.000 0.665 103 A CB -0.446 18.571 19.000 0.029 0.000 0.795 103 A HN 0.420 nan 8.150 nan 0.000 0.460 104 K N -0.857 119.579 120.400 0.060 0.000 2.148 104 K HA -0.110 4.191 4.320 -0.031 0.000 0.204 104 K C 1.378 178.007 176.600 0.048 0.000 1.050 104 K CA 1.357 57.666 56.287 0.036 0.000 0.942 104 K CB 0.078 32.591 32.500 0.021 0.000 0.724 104 K HN 0.455 nan 8.250 nan 0.000 0.446 105 E N -0.843 119.413 120.200 0.093 0.000 2.290 105 E HA -0.016 4.315 4.350 -0.031 0.000 0.199 105 E C 0.148 176.856 176.600 0.179 0.000 0.912 105 E CA 0.090 56.557 56.400 0.111 0.000 0.924 105 E CB 0.079 29.844 29.700 0.109 0.000 0.901 105 E HN 0.164 nan 8.360 nan 0.000 0.487 106 F N 4.227 124.200 119.950 0.039 0.000 2.661 106 F HA 0.069 4.581 4.527 -0.026 0.000 0.356 106 F C 0.315 176.126 175.800 0.018 0.000 1.244 106 F CA -0.362 57.662 58.000 0.040 0.000 1.290 106 F CB -0.008 39.027 39.000 0.059 0.000 1.677 106 F HN -0.209 nan 8.300 nan 0.000 0.649 107 T N -0.654 113.798 114.554 -0.171 0.000 2.927 107 T HA 0.228 4.559 4.350 -0.031 0.000 0.281 107 T C 1.209 175.728 174.700 -0.301 0.000 0.998 107 T CA -0.840 61.141 62.100 -0.199 0.000 1.019 107 T CB 1.824 70.640 68.868 -0.087 0.000 1.061 107 T HN 0.097 nan 8.240 nan 0.000 0.518 108 V N 1.268 121.038 119.914 -0.240 0.000 2.469 108 V HA -0.159 3.943 4.120 -0.031 0.000 0.251 108 V C 2.950 178.961 176.094 -0.139 0.000 1.064 108 V CA 2.211 64.386 62.300 -0.209 0.000 1.066 108 V CB -1.132 30.602 31.823 -0.149 0.000 0.667 108 V HN 0.971 nan 8.190 nan 0.000 0.461 109 R N 0.750 121.191 120.500 -0.100 0.000 2.094 109 R HA -0.252 4.069 4.340 -0.031 0.000 0.239 109 R C 2.496 178.764 176.300 -0.053 0.000 1.137 109 R CA 2.355 58.418 56.100 -0.061 0.000 0.943 109 R CB -0.437 29.838 30.300 -0.042 0.000 0.850 109 R HN 0.461 nan 8.270 nan 0.000 0.433 110 R N 0.076 120.542 120.500 -0.055 0.000 2.127 110 R HA -0.125 4.197 4.340 -0.031 0.000 0.238 110 R C 2.202 178.490 176.300 -0.020 0.000 1.134 110 R CA 2.008 58.100 56.100 -0.013 0.000 0.975 110 R CB -0.154 30.170 30.300 0.040 0.000 0.865 110 R HN 0.351 nan 8.270 nan 0.000 0.447 111 M N 0.022 119.566 119.600 -0.093 0.000 2.123 111 M HA -0.138 4.323 4.480 -0.031 0.000 0.263 111 M C 2.354 178.627 176.300 -0.044 0.000 1.069 111 M CA 1.569 56.824 55.300 -0.075 0.000 1.133 111 M CB -0.266 32.230 32.600 -0.174 0.000 1.356 111 M HN 0.164 nan 8.290 nan 0.000 0.415 112 Q N 0.413 120.180 119.800 -0.054 0.000 2.096 112 Q HA -0.169 4.152 4.340 -0.031 0.000 0.204 112 Q C 2.198 178.186 176.000 -0.021 0.000 0.982 112 Q CA 1.773 57.556 55.803 -0.034 0.000 0.850 112 Q CB -0.415 28.302 28.738 -0.035 0.000 0.901 112 Q HN 0.602 nan 8.270 nan 0.000 0.422 113 A N 0.639 123.449 122.820 -0.018 0.000 2.178 113 A HA -0.100 4.202 4.320 -0.031 0.000 0.218 113 A C 1.867 179.448 177.584 -0.005 0.000 1.157 113 A CA 0.799 52.831 52.037 -0.008 0.000 0.689 113 A CB -0.413 18.586 19.000 -0.003 0.000 0.787 113 A HN 0.284 nan 8.150 nan 0.000 0.465 114 L N -1.409 119.811 121.223 -0.005 0.000 2.558 114 L HA 0.011 4.332 4.340 -0.031 0.000 0.225 114 L C 2.451 179.312 176.870 -0.014 0.000 1.128 114 L CA 0.016 54.851 54.840 -0.008 0.000 0.868 114 L CB -0.291 41.766 42.059 -0.003 0.000 1.006 114 L HN 0.379 nan 8.230 nan 0.000 0.454 115 R N 0.736 121.229 120.500 -0.011 0.000 2.112 115 R HA -0.202 4.120 4.340 -0.031 0.000 0.242 115 R C -0.363 175.932 176.300 -0.008 0.000 1.137 115 R CA 1.949 58.043 56.100 -0.009 0.000 0.944 115 R CB -1.650 28.648 30.300 -0.004 0.000 0.857 115 R HN 0.327 nan 8.270 nan 0.000 0.435 116 P HA -0.108 nan 4.420 nan 0.000 0.216 116 P C 0.269 177.564 177.300 -0.009 0.000 1.150 116 P CA 1.420 64.516 63.100 -0.005 0.000 0.837 116 P CB -0.168 31.529 31.700 -0.005 0.000 0.786 117 N N -0.161 118.529 118.700 -0.016 0.000 2.061 117 N HA -0.147 4.574 4.740 -0.031 0.000 0.193 117 N C 1.741 177.235 175.510 -0.027 0.000 1.030 117 N CA 1.239 54.274 53.050 -0.024 0.000 0.856 117 N CB -1.044 37.423 38.487 -0.034 0.000 1.023 117 N HN 0.173 nan 8.380 nan 0.000 0.424 118 I N 0.013 120.564 120.570 -0.032 0.000 2.252 118 I HA -0.254 3.898 4.170 -0.031 0.000 0.245 118 I C 2.393 178.497 176.117 -0.023 0.000 1.102 118 I CA 0.964 62.238 61.300 -0.043 0.000 1.385 118 I CB -0.256 37.715 38.000 -0.048 0.000 1.064 118 I HN 0.131 nan 8.210 nan 0.000 0.414 119 Q N 1.303 121.099 119.800 -0.008 0.000 2.096 119 Q HA -0.226 4.096 4.340 -0.031 0.000 0.204 119 Q C 2.223 178.234 176.000 0.017 0.000 0.982 119 Q CA 1.794 57.602 55.803 0.007 0.000 0.850 119 Q CB -0.189 28.554 28.738 0.009 0.000 0.901 119 Q HN 0.254 nan 8.270 nan 0.000 0.422 120 R N -0.645 119.862 120.500 0.010 0.000 2.070 120 R HA -0.059 4.263 4.340 -0.031 0.000 0.233 120 R C 2.284 178.607 176.300 0.038 0.000 1.137 120 R CA 1.747 57.855 56.100 0.014 0.000 0.945 120 R CB -0.351 29.950 30.300 0.001 0.000 0.845 120 R HN 0.345 nan 8.270 nan 0.000 0.430 121 I N -0.256 120.340 120.570 0.043 0.000 2.179 121 I HA -0.278 3.874 4.170 -0.031 0.000 0.242 121 I C 2.121 178.362 176.117 0.208 0.000 1.088 121 I CA 1.050 62.417 61.300 0.113 0.000 1.357 121 I CB -0.178 37.837 38.000 0.026 0.000 1.051 121 I HN 0.037 nan 8.210 nan 0.000 0.409 122 V N 0.631 120.600 119.914 0.093 0.000 2.295 122 V HA -0.304 3.798 4.120 -0.031 0.000 0.246 122 V C 2.100 178.312 176.094 0.196 0.000 1.049 122 V CA 2.014 64.402 62.300 0.147 0.000 1.024 122 V CB -0.642 31.227 31.823 0.077 0.000 0.648 122 V HN 0.415 nan 8.190 nan 0.000 0.447 123 D N -0.299 120.161 120.400 0.101 0.000 2.144 123 D HA -0.174 4.447 4.640 -0.031 0.000 0.199 123 D C 2.207 178.534 176.300 0.046 0.000 0.984 123 D CA 1.319 55.352 54.000 0.055 0.000 0.834 123 D CB -0.075 40.740 40.800 0.024 0.000 0.955 123 D HN 0.570 nan 8.370 nan 0.000 0.465 124 E N -0.389 119.842 120.200 0.052 0.000 2.077 124 E HA -0.169 4.162 4.350 -0.031 0.000 0.193 124 E C 1.983 178.527 176.600 -0.093 0.000 0.989 124 E CA 0.886 57.262 56.400 -0.039 0.000 0.800 124 E CB -0.038 29.610 29.700 -0.087 0.000 0.746 124 E HN 0.440 nan 8.360 nan 0.000 0.452 125 H N 0.053 119.155 119.070 0.054 0.000 2.357 125 H HA -0.038 4.498 4.556 -0.032 0.000 0.301 125 H C 2.010 177.356 175.328 0.029 0.000 1.082 125 H CA 1.119 57.223 56.048 0.094 0.000 1.342 125 H CB -0.044 29.847 29.762 0.215 0.000 1.389 125 H HN 0.062 nan 8.280 nan 0.000 0.511 126 L N 0.127 121.396 121.223 0.077 0.000 2.093 126 L HA -0.172 4.149 4.340 -0.031 0.000 0.208 126 L C 1.877 178.677 176.870 -0.116 0.000 1.085 126 L CA 0.995 55.748 54.840 -0.144 0.000 0.755 126 L CB -0.253 41.674 42.059 -0.220 0.000 0.904 126 L HN 0.265 nan 8.230 nan 0.000 0.435 127 D N 0.498 120.864 120.400 -0.057 0.000 2.116 127 D HA -0.217 4.404 4.640 -0.031 0.000 0.193 127 D C 2.225 178.504 176.300 -0.034 0.000 0.998 127 D CA 1.736 55.710 54.000 -0.043 0.000 0.836 127 D CB -0.063 40.717 40.800 -0.034 0.000 0.951 127 D HN 0.349 nan 8.370 nan 0.000 0.449 128 A N 0.308 123.104 122.820 -0.040 0.000 1.930 128 A HA -0.105 4.197 4.320 -0.031 0.000 0.217 128 A C 2.398 179.985 177.584 0.005 0.000 1.175 128 A CA 0.800 52.825 52.037 -0.021 0.000 0.627 128 A CB -0.627 18.348 19.000 -0.042 0.000 0.815 128 A HN 0.190 nan 8.150 nan 0.000 0.443 129 I N 0.253 120.806 120.570 -0.028 0.000 2.252 129 I HA -0.274 3.877 4.170 -0.031 0.000 0.245 129 I C 2.638 178.795 176.117 0.067 0.000 1.102 129 I CA 1.820 63.102 61.300 -0.030 0.000 1.385 129 I CB -0.253 37.609 38.000 -0.229 0.000 1.064 129 I HN 0.659 nan 8.210 nan 0.000 0.414 130 E N 1.406 121.610 120.200 0.007 0.000 2.158 130 E HA -0.120 4.211 4.350 -0.031 0.000 0.191 130 E C 2.186 178.900 176.600 0.190 0.000 0.982 130 E CA 0.947 57.455 56.400 0.180 0.000 0.823 130 E CB -0.305 29.431 29.700 0.060 0.000 0.766 130 E HN 0.384 nan 8.360 nan 0.000 0.468 131 A N 2.798 125.676 122.820 0.096 0.000 1.917 131 A HA -0.257 4.044 4.320 -0.031 0.000 0.219 131 A C 2.368 180.003 177.584 0.085 0.000 1.182 131 A CA 2.116 54.197 52.037 0.074 0.000 0.633 131 A CB -0.746 18.277 19.000 0.039 0.000 0.819 131 A HN 0.456 nan 8.150 nan 0.000 0.448 132 R N -0.928 119.635 120.500 0.104 0.000 2.193 132 R HA 0.312 4.633 4.340 -0.031 0.000 0.213 132 R C 1.165 177.523 176.300 0.096 0.000 1.055 132 R CA 0.492 56.647 56.100 0.092 0.000 0.995 132 R CB -1.061 29.289 30.300 0.083 0.000 0.893 132 R HN 0.823 nan 8.270 nan 0.000 0.459 133 G N 0.440 109.341 108.800 0.170 0.000 2.939 133 G HA2 0.094 4.035 3.960 -0.031 0.000 0.278 133 G HA3 0.094 4.035 3.960 -0.031 0.000 0.278 133 G C 0.270 175.209 174.900 0.066 0.000 1.487 133 G CA -0.018 45.098 45.100 0.027 0.000 0.935 133 G HN 1.099 nan 8.290 nan 0.000 0.553 134 G N -0.186 108.549 108.800 -0.108 0.000 2.768 134 G HA2 0.428 4.369 3.960 -0.031 0.000 0.666 134 G HA3 0.428 4.369 3.960 -0.031 0.000 0.666 134 G C -1.601 173.174 174.900 -0.208 0.000 1.162 134 G CA 0.317 45.114 45.100 -0.505 0.000 1.226 134 G HN 1.334 nan 8.290 nan 0.000 0.535 135 P HA 0.745 nan 4.420 nan 0.000 0.282 135 P C 0.123 177.465 177.300 0.070 0.000 1.249 135 P CA -0.563 62.519 63.100 -0.030 0.000 0.806 135 P CB 1.901 33.591 31.700 -0.017 0.000 0.984 136 V N -1.580 118.434 119.914 0.167 0.000 2.914 136 V HA 0.527 4.628 4.120 -0.031 0.000 0.314 136 V C -0.668 175.490 176.094 0.108 0.000 1.084 136 V CA -1.018 61.370 62.300 0.148 0.000 0.963 136 V CB 2.002 33.939 31.823 0.191 0.000 1.025 136 V HN 0.434 nan 8.190 nan 0.000 0.432 137 D N 2.341 122.788 120.400 0.079 0.000 2.352 137 D HA 0.224 4.845 4.640 -0.031 0.000 0.245 137 D C 0.664 177.007 176.300 0.071 0.000 1.224 137 D CA -0.159 53.878 54.000 0.063 0.000 0.879 137 D CB 1.245 42.074 40.800 0.049 0.000 1.057 137 D HN 0.580 nan 8.370 nan 0.000 0.491 138 L N 4.397 125.661 121.223 0.068 0.000 2.265 138 L HA -0.093 4.228 4.340 -0.031 0.000 0.215 138 L C 1.917 178.860 176.870 0.122 0.000 1.117 138 L CA 0.976 55.869 54.840 0.089 0.000 0.782 138 L CB -0.051 42.048 42.059 0.067 0.000 0.914 138 L HN 0.408 nan 8.230 nan 0.000 0.441 139 V N -0.879 119.078 119.914 0.071 0.000 2.239 139 V HA -0.233 3.868 4.120 -0.031 0.000 0.242 139 V C 2.591 178.716 176.094 0.051 0.000 1.038 139 V CA 1.540 63.866 62.300 0.044 0.000 1.002 139 V CB -0.585 31.243 31.823 0.007 0.000 0.641 139 V HN 0.365 nan 8.190 nan 0.000 0.449 140 K N 0.592 121.024 120.400 0.053 0.000 2.044 140 K HA -0.226 4.075 4.320 -0.031 0.000 0.210 140 K C 2.068 178.721 176.600 0.088 0.000 1.049 140 K CA 2.399 58.722 56.287 0.060 0.000 0.927 140 K CB -0.556 31.978 32.500 0.056 0.000 0.713 140 K HN 0.698 nan 8.250 nan 0.000 0.443 141 T N -2.826 111.798 114.554 0.116 0.000 3.107 141 T HA 0.057 4.389 4.350 -0.031 0.000 0.249 141 T C 1.264 176.116 174.700 0.254 0.000 1.096 141 T CA 0.099 62.296 62.100 0.162 0.000 1.012 141 T CB 0.112 69.061 68.868 0.135 0.000 0.977 141 T HN 0.226 nan 8.240 nan 0.000 0.527 142 F N 0.326 120.262 119.950 -0.023 0.000 1.769 142 F HA 0.592 5.101 4.527 -0.030 0.000 0.246 142 F C 2.109 177.828 175.800 -0.134 0.000 1.187 142 F CA 0.214 58.157 58.000 -0.095 0.000 1.306 142 F CB -0.319 38.626 39.000 -0.092 0.000 1.792 142 F HN 0.029 nan 8.300 nan 0.000 0.401 143 A N 1.006 123.780 122.820 -0.076 0.000 1.883 143 A HA -0.185 4.116 4.320 -0.031 0.000 0.217 143 A C 1.653 179.154 177.584 -0.139 0.000 1.186 143 A CA 2.426 54.361 52.037 -0.170 0.000 0.624 143 A CB -0.948 18.031 19.000 -0.036 0.000 0.822 143 A HN 0.558 nan 8.150 nan 0.000 0.444 144 N N -0.399 118.274 118.700 -0.046 0.000 2.416 144 N HA 0.129 4.850 4.740 -0.031 0.000 0.177 144 N C 1.589 177.154 175.510 0.093 0.000 1.036 144 N CA 1.186 54.268 53.050 0.054 0.000 0.901 144 N CB -0.285 38.231 38.487 0.049 0.000 0.976 144 N HN 0.485 nan 8.380 nan 0.000 0.444 145 A N 0.132 122.903 122.820 -0.082 0.000 1.887 145 A HA 0.086 4.387 4.320 -0.031 0.000 0.212 145 A C 2.298 179.651 177.584 -0.385 0.000 1.198 145 A CA 0.559 52.503 52.037 -0.154 0.000 0.628 145 A CB -0.580 18.377 19.000 -0.071 0.000 0.847 145 A HN 0.023 nan 8.150 nan 0.000 0.449 146 V N 1.010 120.564 119.914 -0.600 0.000 2.255 146 V HA -0.163 3.938 4.120 -0.031 0.000 0.247 146 V C -0.292 175.577 176.094 -0.375 0.000 1.051 146 V CA 2.665 64.596 62.300 -0.615 0.000 1.018 146 V CB -1.508 29.877 31.823 -0.732 0.000 0.641 146 V HN 0.370 nan 8.190 nan 0.000 0.445 147 P HA -0.126 nan 4.420 nan 0.000 0.216 147 P C 2.042 179.158 177.300 -0.307 0.000 1.150 147 P CA 2.123 65.080 63.100 -0.238 0.000 0.837 147 P CB -0.205 31.432 31.700 -0.105 0.000 0.786 148 S N -1.639 113.769 115.700 -0.486 0.000 2.406 148 S HA -0.089 4.363 4.470 -0.031 0.000 0.228 148 S C 2.030 176.513 174.600 -0.196 0.000 1.020 148 S CA 0.760 58.679 58.200 -0.468 0.000 0.965 148 S CB -1.278 61.480 63.200 -0.736 0.000 0.798 148 S HN 0.027 nan 8.310 nan 0.000 0.488 149 M N 1.450 120.929 119.600 -0.201 0.000 2.200 149 M HA -0.020 4.441 4.480 -0.031 0.000 0.265 149 M C 1.866 178.032 176.300 -0.223 0.000 1.066 149 M CA 1.153 56.349 55.300 -0.173 0.000 1.127 149 M CB -0.357 32.201 32.600 -0.070 0.000 1.379 149 M HN 0.263 nan 8.290 nan 0.000 0.420 150 V N 0.913 120.698 119.914 -0.215 0.000 2.287 150 V HA -0.319 3.782 4.120 -0.031 0.000 0.248 150 V C 2.349 178.281 176.094 -0.270 0.000 1.053 150 V CA 1.504 63.684 62.300 -0.200 0.000 1.027 150 V CB -0.924 30.799 31.823 -0.166 0.000 0.646 150 V HN 0.468 nan 8.190 nan 0.000 0.447 151 I N 1.227 121.592 120.570 -0.341 0.000 2.226 151 I HA -0.191 3.960 4.170 -0.031 0.000 0.245 151 I C 2.793 178.440 176.117 -0.783 0.000 1.100 151 I CA 2.218 63.177 61.300 -0.569 0.000 1.374 151 I CB -1.457 36.238 38.000 -0.508 0.000 1.057 151 I HN 0.579 nan 8.210 nan 0.000 0.413 152 S N 0.640 115.897 115.700 -0.739 0.000 2.382 152 S HA -0.198 4.253 4.470 -0.031 0.000 0.228 152 S C 1.635 175.950 174.600 -0.476 0.000 1.027 152 S CA 1.425 59.038 58.200 -0.978 0.000 0.991 152 S CB -0.376 61.912 63.200 -1.520 0.000 0.823 152 S HN 0.326 nan 8.310 nan 0.000 0.469 153 D N 1.457 121.659 120.400 -0.330 0.000 2.117 153 D HA -0.023 4.598 4.640 -0.031 0.000 0.197 153 D C 1.846 178.080 176.300 -0.109 0.000 0.987 153 D CA 0.990 54.885 54.000 -0.176 0.000 0.829 153 D CB -0.590 40.135 40.800 -0.126 0.000 0.961 153 D HN 0.382 nan 8.370 nan 0.000 0.460 154 L N -0.239 120.892 121.223 -0.152 0.000 2.081 154 L HA -0.150 4.172 4.340 -0.031 0.000 0.212 154 L C 1.366 178.341 176.870 0.176 0.000 1.080 154 L CA 1.587 56.409 54.840 -0.029 0.000 0.754 154 L CB -0.382 41.591 42.059 -0.142 0.000 0.893 154 L HN -0.035 nan 8.230 nan 0.000 0.433 155 F N 0.155 120.039 119.950 -0.109 0.000 2.765 155 F HA 0.400 4.906 4.527 -0.035 0.000 0.302 155 F C 1.961 177.707 175.800 -0.091 0.000 1.111 155 F CA -0.085 57.861 58.000 -0.090 0.000 1.359 155 F CB -0.907 38.037 39.000 -0.094 0.000 1.097 155 F HN 0.231 nan 8.300 nan 0.000 0.577 156 G N 0.502 109.343 108.800 0.067 0.000 2.136 156 G HA2 -0.259 3.682 3.960 -0.031 0.000 0.242 156 G HA3 -0.259 3.682 3.960 -0.031 0.000 0.242 156 G C 0.159 175.046 174.900 -0.022 0.000 0.989 156 G CA 0.168 45.276 45.100 0.014 0.000 0.682 156 G HN 0.118 nan 8.290 nan 0.000 0.522 157 V N 2.862 122.732 119.914 -0.073 0.000 2.485 157 V HA 0.285 4.386 4.120 -0.031 0.000 0.287 157 V C -0.745 175.301 176.094 -0.081 0.000 1.022 157 V CA -0.597 61.643 62.300 -0.101 0.000 1.067 157 V CB 0.655 32.319 31.823 -0.266 0.000 0.967 157 V HN 0.312 nan 8.190 nan 0.000 0.479 158 P HA 0.078 nan 4.420 nan 0.000 0.272 158 P C 1.011 178.292 177.300 -0.032 0.000 1.223 158 P CA -0.140 62.942 63.100 -0.030 0.000 0.784 158 P CB 1.057 32.750 31.700 -0.012 0.000 0.923 159 V N 1.407 121.304 119.914 -0.029 0.000 2.469 159 V HA -0.299 3.802 4.120 -0.031 0.000 0.251 159 V C 1.656 177.744 176.094 -0.009 0.000 1.064 159 V CA 2.269 64.555 62.300 -0.025 0.000 1.066 159 V CB -1.287 30.521 31.823 -0.024 0.000 0.667 159 V HN 0.454 nan 8.190 nan 0.000 0.461 160 E N 0.491 120.690 120.200 -0.002 0.000 2.209 160 E HA -0.126 4.205 4.350 -0.031 0.000 0.196 160 E C 2.161 178.774 176.600 0.021 0.000 0.993 160 E CA 1.135 57.540 56.400 0.008 0.000 0.819 160 E CB -0.314 29.391 29.700 0.010 0.000 0.745 160 E HN 0.508 nan 8.360 nan 0.000 0.477 161 R N 0.204 120.717 120.500 0.022 0.000 2.312 161 R HA 0.226 4.548 4.340 -0.031 0.000 0.205 161 R C 1.727 178.071 176.300 0.073 0.000 0.904 161 R CA 0.159 56.289 56.100 0.050 0.000 1.052 161 R CB -0.022 30.310 30.300 0.052 0.000 1.014 161 R HN 0.165 nan 8.270 nan 0.000 0.503 162 R N 0.771 121.293 120.500 0.037 0.000 2.083 162 R HA -0.065 4.256 4.340 -0.031 0.000 0.237 162 R C 2.214 178.581 176.300 0.113 0.000 1.137 162 R CA 1.747 57.876 56.100 0.048 0.000 0.951 162 R CB -0.441 29.861 30.300 0.004 0.000 0.851 162 R HN 0.148 nan 8.270 nan 0.000 0.434 163 A N 1.267 124.134 122.820 0.079 0.000 1.903 163 A HA -0.301 4.000 4.320 -0.031 0.000 0.219 163 A C 2.092 179.735 177.584 0.098 0.000 1.191 163 A CA 1.981 54.065 52.037 0.078 0.000 0.638 163 A CB -0.628 18.403 19.000 0.050 0.000 0.823 163 A HN 0.527 nan 8.150 nan 0.000 0.451 164 E N -1.604 118.660 120.200 0.106 0.000 2.072 164 E HA -0.197 4.134 4.350 -0.031 0.000 0.191 164 E C 1.877 178.554 176.600 0.129 0.000 0.985 164 E CA 1.209 57.669 56.400 0.100 0.000 0.801 164 E CB -0.297 29.459 29.700 0.094 0.000 0.750 164 E HN 0.601 nan 8.360 nan 0.000 0.452 165 F N 1.586 121.550 119.950 0.022 0.000 2.102 165 F HA -0.243 4.273 4.527 -0.018 0.000 0.298 165 F C 2.544 178.349 175.800 0.009 0.000 1.105 165 F CA 1.614 59.626 58.000 0.020 0.000 1.239 165 F CB -0.019 38.989 39.000 0.014 0.000 0.991 165 F HN 0.048 nan 8.300 nan 0.000 0.474 166 Q N 0.197 120.167 119.800 0.284 0.000 2.061 166 Q HA -0.265 4.056 4.340 -0.031 0.000 0.204 166 Q C 1.927 177.975 176.000 0.080 0.000 0.984 166 Q CA 2.072 57.977 55.803 0.169 0.000 0.846 166 Q CB -0.951 27.874 28.738 0.145 0.000 0.902 166 Q HN 0.524 nan 8.270 nan 0.000 0.421 167 D N 0.254 120.693 120.400 0.065 0.000 2.097 167 D HA -0.111 4.510 4.640 -0.031 0.000 0.195 167 D C 1.934 178.236 176.300 0.004 0.000 0.989 167 D CA 0.933 54.956 54.000 0.039 0.000 0.827 167 D CB -0.214 40.609 40.800 0.038 0.000 0.966 167 D HN 0.218 nan 8.370 nan 0.000 0.456 168 I N 0.375 120.923 120.570 -0.037 0.000 2.252 168 I HA -0.203 3.948 4.170 -0.031 0.000 0.245 168 I C 2.503 178.553 176.117 -0.111 0.000 1.102 168 I CA 1.024 62.273 61.300 -0.084 0.000 1.385 168 I CB -0.308 37.617 38.000 -0.124 0.000 1.064 168 I HN 0.073 nan 8.210 nan 0.000 0.414 169 A N 0.126 122.846 122.820 -0.167 0.000 1.877 169 A HA -0.234 4.067 4.320 -0.031 0.000 0.216 169 A C 2.351 180.008 177.584 0.121 0.000 1.186 169 A CA 1.585 53.572 52.037 -0.083 0.000 0.620 169 A CB -0.549 18.352 19.000 -0.165 0.000 0.822 169 A HN 0.379 nan 8.150 nan 0.000 0.443 170 E N 0.377 120.655 120.200 0.130 0.000 2.058 170 E HA -0.185 4.147 4.350 -0.031 0.000 0.194 170 E C 2.209 178.830 176.600 0.035 0.000 0.997 170 E CA 1.395 57.868 56.400 0.120 0.000 0.801 170 E CB -0.351 29.405 29.700 0.094 0.000 0.746 170 E HN 0.467 nan 8.360 nan 0.000 0.450 171 A N 0.714 123.544 122.820 0.017 0.000 1.972 171 A HA -0.171 4.130 4.320 -0.031 0.000 0.219 171 A C 2.123 179.704 177.584 -0.006 0.000 1.169 171 A CA 1.792 53.831 52.037 0.003 0.000 0.635 171 A CB -0.490 18.508 19.000 -0.002 0.000 0.810 171 A HN 0.336 nan 8.150 nan 0.000 0.446 172 M N -1.458 118.137 119.600 -0.009 0.000 2.394 172 M HA 0.120 4.581 4.480 -0.031 0.000 0.264 172 M C 1.831 178.119 176.300 -0.020 0.000 1.073 172 M CA 1.462 56.755 55.300 -0.012 0.000 1.111 172 M CB -0.337 32.256 32.600 -0.011 0.000 1.401 172 M HN 0.483 nan 8.290 nan 0.000 0.448 173 M N -0.322 119.251 119.600 -0.045 0.000 2.545 173 M HA 0.114 4.575 4.480 -0.031 0.000 0.264 173 M C 0.618 176.883 176.300 -0.058 0.000 1.155 173 M CA 0.131 55.368 55.300 -0.106 0.000 1.162 173 M CB 0.225 32.661 32.600 -0.273 0.000 1.330 173 M HN 0.175 nan 8.290 nan 0.000 0.479 174 R N 0.030 120.511 120.500 -0.031 0.000 2.679 174 R HA 0.239 4.560 4.340 -0.031 0.000 0.269 174 R C -0.307 176.000 176.300 0.011 0.000 1.076 174 R CA -0.233 55.863 56.100 -0.007 0.000 1.160 174 R CB 0.528 30.828 30.300 0.000 0.000 1.054 174 R HN 0.057 nan 8.270 nan 0.000 0.507 175 V N 0.936 120.867 119.914 0.028 0.000 3.157 175 V HA 0.068 4.170 4.120 -0.031 0.000 0.361 175 V C -1.306 174.802 176.094 0.024 0.000 1.421 175 V CA -0.479 61.842 62.300 0.034 0.000 1.213 175 V CB 0.141 31.998 31.823 0.057 0.000 1.164 175 V HN 0.919 nan 8.190 nan 0.000 0.559 176 D N 1.032 121.436 120.400 0.007 0.000 2.499 176 D HA 0.549 5.170 4.640 -0.031 0.000 0.225 176 D C -0.130 176.168 176.300 -0.004 0.000 1.124 176 D CA -0.052 53.942 54.000 -0.009 0.000 0.938 176 D CB 0.745 41.527 40.800 -0.029 0.000 1.014 176 D HN 0.364 nan 8.370 nan 0.000 0.517 177 Q N 1.290 121.090 119.800 0.000 0.000 2.443 177 Q HA 0.137 4.458 4.340 -0.031 0.000 0.258 177 Q C -1.363 174.638 176.000 0.002 0.000 0.967 177 Q CA -0.843 54.960 55.803 0.001 0.000 0.951 177 Q CB 2.473 31.212 28.738 0.002 0.000 1.459 177 Q HN 0.560 nan 8.270 nan 0.000 0.415 178 D N 0.855 121.255 120.400 -0.000 0.000 2.393 178 D HA 0.184 4.805 4.640 -0.031 0.000 0.246 178 D C 0.717 177.016 176.300 -0.002 0.000 1.275 178 D CA 0.366 54.366 54.000 -0.001 0.000 0.979 178 D CB 0.845 41.643 40.800 -0.002 0.000 1.101 178 D HN 0.568 nan 8.370 nan 0.000 0.505 179 A N 0.673 123.491 122.820 -0.003 0.000 1.908 179 A HA -0.004 4.297 4.320 -0.031 0.000 0.218 179 A C 2.262 179.842 177.584 -0.007 0.000 1.181 179 A CA 2.753 54.787 52.037 -0.005 0.000 0.627 179 A CB -1.168 17.828 19.000 -0.006 0.000 0.818 179 A HN 0.727 nan 8.150 nan 0.000 0.445 180 A N -0.279 122.537 122.820 -0.007 0.000 1.898 180 A HA 0.234 4.535 4.320 -0.031 0.000 0.216 180 A C 2.517 180.097 177.584 -0.007 0.000 1.181 180 A CA 1.910 53.942 52.037 -0.008 0.000 0.620 180 A CB -1.040 17.955 19.000 -0.007 0.000 0.819 180 A HN 1.054 nan 8.150 nan 0.000 0.442 181 A N -0.849 121.968 122.820 -0.005 0.000 1.908 181 A HA -0.114 4.187 4.320 -0.031 0.000 0.218 181 A C 2.313 179.894 177.584 -0.005 0.000 1.181 181 A CA 2.411 54.445 52.037 -0.005 0.000 0.627 181 A CB -1.300 17.698 19.000 -0.003 0.000 0.818 181 A HN 0.430 nan 8.150 nan 0.000 0.445 182 T N -0.321 114.230 114.554 -0.005 0.000 2.674 182 T HA -0.122 4.209 4.350 -0.031 0.000 0.265 182 T C 1.881 176.575 174.700 -0.009 0.000 1.039 182 T CA 1.374 63.471 62.100 -0.005 0.000 1.150 182 T CB -0.263 68.604 68.868 -0.002 0.000 0.864 182 T HN 0.480 nan 8.240 nan 0.000 0.427 183 E N 1.044 121.238 120.200 -0.011 0.000 2.070 183 E HA -0.163 4.168 4.350 -0.031 0.000 0.197 183 E C 2.585 179.177 176.600 -0.014 0.000 1.004 183 E CA 1.319 57.711 56.400 -0.014 0.000 0.805 183 E CB -0.403 29.288 29.700 -0.015 0.000 0.744 183 E HN 0.477 nan 8.360 nan 0.000 0.451 184 A N 1.469 124.282 122.820 -0.012 0.000 1.883 184 A HA -0.182 4.119 4.320 -0.031 0.000 0.217 184 A C 2.441 180.017 177.584 -0.012 0.000 1.186 184 A CA 2.372 54.402 52.037 -0.011 0.000 0.624 184 A CB -0.676 18.319 19.000 -0.009 0.000 0.822 184 A HN 0.307 nan 8.150 nan 0.000 0.444 185 A N -0.628 122.185 122.820 -0.012 0.000 1.902 185 A HA 0.102 4.403 4.320 -0.031 0.000 0.217 185 A C 2.432 180.004 177.584 -0.019 0.000 1.181 185 A CA 1.997 54.025 52.037 -0.015 0.000 0.623 185 A CB -1.411 17.582 19.000 -0.012 0.000 0.818 185 A HN 0.791 nan 8.150 nan 0.000 0.443 186 G N -0.760 108.031 108.800 -0.016 0.000 2.422 186 G HA2 -0.199 3.743 3.960 -0.031 0.000 0.218 186 G HA3 -0.199 3.743 3.960 -0.031 0.000 0.218 186 G C 1.621 176.511 174.900 -0.018 0.000 1.146 186 G CA 1.176 46.266 45.100 -0.017 0.000 0.769 186 G HN 0.488 nan 8.290 nan 0.000 0.547 187 M N -0.627 118.962 119.600 -0.018 0.000 2.254 187 M HA 0.112 4.573 4.480 -0.031 0.000 0.265 187 M C 2.628 178.919 176.300 -0.015 0.000 1.066 187 M CA 0.725 56.014 55.300 -0.019 0.000 1.123 187 M CB -0.129 32.458 32.600 -0.021 0.000 1.388 187 M HN 0.100 nan 8.290 nan 0.000 0.425 188 R N 0.714 121.205 120.500 -0.015 0.000 2.081 188 R HA -0.094 4.227 4.340 -0.031 0.000 0.235 188 R C 2.203 178.491 176.300 -0.020 0.000 1.131 188 R CA 1.192 57.284 56.100 -0.014 0.000 0.960 188 R CB -0.265 30.026 30.300 -0.016 0.000 0.856 188 R HN 0.356 nan 8.270 nan 0.000 0.436 189 L N -0.341 120.862 121.223 -0.034 0.000 2.017 189 L HA -0.110 4.211 4.340 -0.031 0.000 0.208 189 L C 2.181 179.044 176.870 -0.013 0.000 1.073 189 L CA 2.030 56.839 54.840 -0.051 0.000 0.745 189 L CB -0.896 41.128 42.059 -0.058 0.000 0.894 189 L HN 0.419 nan 8.230 nan 0.000 0.432 190 G N -0.978 107.822 108.800 0.000 0.000 2.418 190 G HA2 -0.239 3.703 3.960 -0.031 0.000 0.217 190 G HA3 -0.239 3.703 3.960 -0.031 0.000 0.217 190 G C 1.478 176.411 174.900 0.055 0.000 1.158 190 G CA 0.685 45.798 45.100 0.022 0.000 0.771 190 G HN 0.551 nan 8.290 nan 0.000 0.545 191 G N 0.695 109.516 108.800 0.035 0.000 2.440 191 G HA2 -0.209 3.732 3.960 -0.031 0.000 0.218 191 G HA3 -0.209 3.732 3.960 -0.031 0.000 0.218 191 G C 1.720 176.684 174.900 0.106 0.000 1.154 191 G CA 0.751 45.889 45.100 0.064 0.000 0.767 191 G HN 0.382 nan 8.290 nan 0.000 0.552 192 L N -0.045 121.218 121.223 0.066 0.000 2.046 192 L HA 0.022 4.344 4.340 -0.031 0.000 0.208 192 L C 2.838 179.770 176.870 0.104 0.000 1.077 192 L CA 1.182 56.067 54.840 0.076 0.000 0.747 192 L CB -0.188 41.886 42.059 0.026 0.000 0.896 192 L HN 0.252 nan 8.230 nan 0.000 0.432 193 L N -1.928 119.352 121.223 0.095 0.000 2.179 193 L HA -0.235 4.086 4.340 -0.031 0.000 0.208 193 L C 2.471 179.386 176.870 0.075 0.000 1.096 193 L CA 0.801 55.691 54.840 0.082 0.000 0.779 193 L CB -0.662 41.432 42.059 0.059 0.000 0.922 193 L HN 0.247 nan 8.230 nan 0.000 0.443 194 Y N 1.005 121.305 120.300 -0.000 0.000 2.181 194 Y HA -0.268 4.276 4.550 -0.011 0.000 0.288 194 Y C 2.774 178.676 175.900 0.004 0.000 1.146 194 Y CA 1.548 59.647 58.100 -0.002 0.000 1.164 194 Y CB 0.003 38.463 38.460 0.000 0.000 0.982 194 Y HN 0.131 nan 8.280 nan 0.000 0.515 195 Q N 0.295 120.141 119.800 0.075 0.000 2.119 195 Q HA -0.176 4.145 4.340 -0.031 0.000 0.201 195 Q C 2.476 178.441 176.000 -0.057 0.000 0.972 195 Q CA 1.613 57.412 55.803 -0.007 0.000 0.847 195 Q CB -0.779 28.007 28.738 0.079 0.000 0.903 195 Q HN 0.642 nan 8.270 nan 0.000 0.433 196 L N -0.059 121.157 121.223 -0.012 0.000 2.017 196 L HA -0.162 4.159 4.340 -0.031 0.000 0.208 196 L C 2.153 178.971 176.870 -0.087 0.000 1.073 196 L CA 0.919 55.753 54.840 -0.010 0.000 0.745 196 L CB -0.229 41.863 42.059 0.055 0.000 0.894 196 L HN -0.022 nan 8.230 nan 0.000 0.432 197 V N 0.056 119.884 119.914 -0.143 0.000 2.287 197 V HA -0.317 3.784 4.120 -0.031 0.000 0.248 197 V C 2.687 178.664 176.094 -0.196 0.000 1.053 197 V CA 1.823 64.016 62.300 -0.178 0.000 1.027 197 V CB -0.705 31.001 31.823 -0.194 0.000 0.646 197 V HN 0.548 nan 8.190 nan 0.000 0.447 198 Q N -0.101 119.527 119.800 -0.287 0.000 2.045 198 Q HA -0.269 4.052 4.340 -0.031 0.000 0.206 198 Q C 2.248 178.174 176.000 -0.123 0.000 0.991 198 Q CA 2.143 57.808 55.803 -0.230 0.000 0.851 198 Q CB -0.654 27.929 28.738 -0.259 0.000 0.911 198 Q HN 0.741 nan 8.270 nan 0.000 0.418 199 E N 0.448 120.591 120.200 -0.095 0.000 2.209 199 E HA -0.167 4.165 4.350 -0.031 0.000 0.196 199 E C 1.748 178.320 176.600 -0.047 0.000 0.993 199 E CA 1.040 57.408 56.400 -0.053 0.000 0.819 199 E CB 0.133 29.816 29.700 -0.029 0.000 0.745 199 E HN 0.073 nan 8.360 nan 0.000 0.477 200 R N -0.112 120.352 120.500 -0.059 0.000 2.153 200 R HA 0.115 4.436 4.340 -0.031 0.000 0.218 200 R C 2.288 178.559 176.300 -0.048 0.000 1.072 200 R CA 0.799 56.870 56.100 -0.049 0.000 0.990 200 R CB -0.367 29.898 30.300 -0.058 0.000 0.889 200 R HN 0.236 nan 8.270 nan 0.000 0.452 201 R N 0.216 120.679 120.500 -0.062 0.000 2.092 201 R HA 0.006 4.328 4.340 -0.031 0.000 0.231 201 R C 2.171 178.447 176.300 -0.040 0.000 1.119 201 R CA 1.369 57.437 56.100 -0.054 0.000 0.970 201 R CB -0.241 30.019 30.300 -0.066 0.000 0.864 201 R HN 0.142 nan 8.270 nan 0.000 0.440 202 A N 1.385 124.181 122.820 -0.040 0.000 1.855 202 A HA -0.061 4.240 4.320 -0.031 0.000 0.215 202 A C 0.763 178.334 177.584 -0.022 0.000 1.191 202 A CA 1.035 53.055 52.037 -0.029 0.000 0.613 202 A CB -0.002 18.982 19.000 -0.027 0.000 0.829 202 A HN 0.239 nan 8.150 nan 0.000 0.442 203 N N 0.750 119.437 118.700 -0.022 0.000 2.804 203 N HA 0.327 5.048 4.740 -0.031 0.000 0.251 203 N C -3.077 172.423 175.510 -0.016 0.000 1.250 203 N CA -1.007 52.033 53.050 -0.016 0.000 0.820 203 N CB 1.030 39.510 38.487 -0.012 0.000 1.156 203 N HN 0.166 nan 8.380 nan 0.000 0.512 204 P HA 0.189 nan 4.420 nan 0.000 0.269 204 P C 0.487 177.781 177.300 -0.009 0.000 1.217 204 P CA -0.001 63.090 63.100 -0.015 0.000 0.783 204 P CB 0.949 32.640 31.700 -0.014 0.000 0.898 205 G N -0.205 108.592 108.800 -0.005 0.000 3.058 205 G HA2 0.259 4.200 3.960 -0.031 0.000 0.282 205 G HA3 0.259 4.200 3.960 -0.031 0.000 0.282 205 G C -0.777 174.126 174.900 0.005 0.000 1.248 205 G CA -0.377 44.723 45.100 -0.001 0.000 0.822 205 G HN 0.360 nan 8.290 nan 0.000 0.579 206 D N 0.910 121.316 120.400 0.009 0.000 2.424 206 D HA 0.112 4.733 4.640 -0.031 0.000 0.220 206 D C 0.002 176.319 176.300 0.029 0.000 1.150 206 D CA -0.039 53.971 54.000 0.015 0.000 0.831 206 D CB 0.462 41.269 40.800 0.011 0.000 0.981 206 D HN 0.502 nan 8.370 nan 0.000 0.500 207 D N 0.160 120.580 120.400 0.033 0.000 2.411 207 D HA -0.032 4.589 4.640 -0.031 0.000 0.251 207 D C 1.485 177.830 176.300 0.076 0.000 1.201 207 D CA -0.661 53.375 54.000 0.060 0.000 0.996 207 D CB 1.981 42.817 40.800 0.061 0.000 1.101 207 D HN -0.109 nan 8.370 nan 0.000 0.504 208 L N 0.081 121.379 121.223 0.125 0.000 2.083 208 L HA -0.172 4.149 4.340 -0.031 0.000 0.209 208 L C 2.095 178.996 176.870 0.051 0.000 1.083 208 L CA 1.441 56.359 54.840 0.130 0.000 0.752 208 L CB -0.437 41.746 42.059 0.207 0.000 0.899 208 L HN 0.450 nan 8.230 nan 0.000 0.433 209 I N -0.952 119.614 120.570 -0.007 0.000 2.233 209 I HA -0.182 3.969 4.170 -0.031 0.000 0.243 209 I C 2.473 178.565 176.117 -0.040 0.000 1.093 209 I CA 1.283 62.531 61.300 -0.087 0.000 1.380 209 I CB -1.606 36.281 38.000 -0.188 0.000 1.067 209 I HN 0.238 nan 8.210 nan 0.000 0.413 210 S N 1.630 117.317 115.700 -0.021 0.000 2.370 210 S HA -0.179 4.272 4.470 -0.031 0.000 0.226 210 S C 2.277 176.875 174.600 -0.003 0.000 1.033 210 S CA 1.495 59.687 58.200 -0.014 0.000 1.011 210 S CB -0.486 62.710 63.200 -0.006 0.000 0.852 210 S HN 0.556 nan 8.310 nan 0.000 0.457 211 A N 1.278 124.107 122.820 0.015 0.000 1.933 211 A HA 0.007 4.308 4.320 -0.031 0.000 0.218 211 A C 2.148 179.742 177.584 0.017 0.000 1.175 211 A CA 1.127 53.177 52.037 0.022 0.000 0.628 211 A CB -0.679 18.347 19.000 0.043 0.000 0.814 211 A HN 0.453 nan 8.150 nan 0.000 0.444 212 L N -0.758 120.477 121.223 0.021 0.000 2.056 212 L HA -0.125 4.197 4.340 -0.031 0.000 0.207 212 L C 2.381 179.243 176.870 -0.013 0.000 1.078 212 L CA 1.011 55.864 54.840 0.021 0.000 0.749 212 L CB -0.444 41.646 42.059 0.052 0.000 0.901 212 L HN 0.355 nan 8.230 nan 0.000 0.433 213 I N -0.092 120.467 120.570 -0.019 0.000 2.315 213 I HA -0.295 3.856 4.170 -0.031 0.000 0.251 213 I C 2.016 178.112 176.117 -0.035 0.000 1.125 213 I CA 1.968 63.248 61.300 -0.033 0.000 1.392 213 I CB -0.330 37.649 38.000 -0.035 0.000 1.065 213 I HN 0.428 nan 8.210 nan 0.000 0.424 214 T N -4.424 110.114 114.554 -0.026 0.000 3.085 214 T HA 0.120 4.451 4.350 -0.031 0.000 0.264 214 T C 0.736 175.419 174.700 -0.028 0.000 1.019 214 T CA -0.261 61.822 62.100 -0.027 0.000 0.910 214 T CB -0.224 68.632 68.868 -0.019 0.000 1.059 214 T HN 0.060 nan 8.240 nan 0.000 0.542 215 T N 3.298 117.833 114.554 -0.030 0.000 2.795 215 T HA 0.116 4.447 4.350 -0.031 0.000 0.314 215 T C 0.117 174.789 174.700 -0.046 0.000 1.069 215 T CA -0.334 61.748 62.100 -0.030 0.000 1.071 215 T CB 0.302 69.155 68.868 -0.024 0.000 0.988 215 T HN 0.429 nan 8.240 nan 0.000 0.543 216 E N 2.717 122.893 120.200 -0.041 0.000 2.259 216 E HA 0.227 4.558 4.350 -0.031 0.000 0.281 216 E C -0.796 175.766 176.600 -0.064 0.000 1.037 216 E CA -0.427 55.946 56.400 -0.045 0.000 0.854 216 E CB 0.952 30.632 29.700 -0.033 0.000 1.051 216 E HN 0.538 nan 8.360 nan 0.000 0.409 217 D N 3.787 124.144 120.400 -0.073 0.000 2.468 217 D HA 0.247 4.868 4.640 -0.031 0.000 0.272 217 D C -1.923 174.331 176.300 -0.077 0.000 1.221 217 D CA -2.140 51.800 54.000 -0.099 0.000 0.860 217 D CB 0.988 41.703 40.800 -0.141 0.000 1.190 217 D HN -0.003 nan 8.370 nan 0.000 0.509 218 P HA -0.129 nan 4.420 nan 0.000 0.222 218 P C 0.286 177.561 177.300 -0.042 0.000 1.155 218 P CA 1.463 64.537 63.100 -0.044 0.000 0.890 218 P CB 0.426 32.104 31.700 -0.037 0.000 0.790 219 D N -6.283 114.086 120.400 -0.050 0.000 1.689 219 D HA 0.091 4.712 4.640 -0.031 0.000 0.643 219 D C 1.019 177.287 176.300 -0.053 0.000 0.804 219 D CA 1.012 54.984 54.000 -0.047 0.000 1.125 219 D CB -0.158 40.609 40.800 -0.054 0.000 1.506 219 D HN 0.094 nan 8.370 nan 0.000 0.499 220 G N 1.007 109.762 108.800 -0.074 0.000 2.159 220 G HA2 -0.248 3.694 3.960 -0.031 0.000 0.227 220 G HA3 -0.248 3.694 3.960 -0.031 0.000 0.227 220 G C 1.131 175.975 174.900 -0.094 0.000 0.986 220 G CA 1.094 46.153 45.100 -0.069 0.000 0.651 220 G HN 0.996 nan 8.290 nan 0.000 0.523 221 V N -1.364 118.455 119.914 -0.159 0.000 3.174 221 V HA 0.469 4.571 4.120 -0.031 0.000 0.254 221 V C 1.552 177.421 176.094 -0.375 0.000 1.120 221 V CA 1.106 63.284 62.300 -0.202 0.000 1.114 221 V CB 0.604 32.322 31.823 -0.173 0.000 0.756 221 V HN 1.393 nan 8.190 nan 0.000 0.467 222 V N 4.437 124.079 119.914 -0.453 0.000 2.313 222 V HA 0.463 4.565 4.120 -0.031 0.000 0.252 222 V C -0.353 175.654 176.094 -0.144 0.000 1.112 222 V CA -0.165 61.848 62.300 -0.477 0.000 0.984 222 V CB -0.717 30.767 31.823 -0.565 0.000 1.157 222 V HN 0.788 nan 8.190 nan 0.000 0.493 223 D N 3.028 123.419 120.400 -0.014 0.000 2.569 223 D HA 0.370 4.991 4.640 -0.031 0.000 0.266 223 D C 0.596 176.954 176.300 0.095 0.000 1.164 223 D CA -0.727 53.295 54.000 0.037 0.000 1.071 223 D CB 0.709 41.539 40.800 0.049 0.000 1.183 223 D HN 0.239 nan 8.370 nan 0.000 0.613 224 D N -0.846 119.603 120.400 0.081 0.000 2.149 224 D HA -0.146 4.475 4.640 -0.031 0.000 0.198 224 D C 1.707 178.089 176.300 0.137 0.000 0.990 224 D CA 1.193 55.247 54.000 0.090 0.000 0.839 224 D CB -0.215 40.647 40.800 0.104 0.000 0.948 224 D HN 0.309 nan 8.370 nan 0.000 0.460 225 M N -0.530 119.158 119.600 0.146 0.000 2.086 225 M HA -0.125 4.336 4.480 -0.031 0.000 0.261 225 M C 1.831 178.218 176.300 0.146 0.000 1.067 225 M CA 1.171 56.550 55.300 0.133 0.000 1.116 225 M CB -0.455 32.213 32.600 0.114 0.000 1.348 225 M HN 0.049 nan 8.290 nan 0.000 0.407 226 F N -0.101 119.861 119.950 0.020 0.000 2.134 226 F HA -0.142 4.368 4.527 -0.029 0.000 0.299 226 F C 1.625 177.422 175.800 -0.004 0.000 1.097 226 F CA 1.627 59.634 58.000 0.013 0.000 1.264 226 F CB -0.391 38.614 39.000 0.008 0.000 1.001 226 F HN 0.125 nan 8.300 nan 0.000 0.479 227 L N -0.620 120.790 121.223 0.311 0.000 2.056 227 L HA -0.242 4.079 4.340 -0.031 0.000 0.207 227 L C 2.649 179.513 176.870 -0.010 0.000 1.078 227 L CA 1.451 56.377 54.840 0.143 0.000 0.749 227 L CB -0.596 41.509 42.059 0.077 0.000 0.901 227 L HN 0.217 nan 8.230 nan 0.000 0.433 228 M N -0.464 119.146 119.600 0.017 0.000 2.132 228 M HA -0.187 4.274 4.480 -0.031 0.000 0.263 228 M C 2.016 178.297 176.300 -0.033 0.000 1.065 228 M CA 1.511 56.812 55.300 0.003 0.000 1.122 228 M CB -0.248 32.395 32.600 0.071 0.000 1.365 228 M HN 0.292 nan 8.290 nan 0.000 0.411 229 N N 0.586 119.249 118.700 -0.061 0.000 2.120 229 N HA -0.090 4.631 4.740 -0.031 0.000 0.188 229 N C 1.615 177.045 175.510 -0.134 0.000 1.024 229 N CA 1.697 54.687 53.050 -0.100 0.000 0.852 229 N CB -0.401 37.996 38.487 -0.150 0.000 1.003 229 N HN 0.342 nan 8.380 nan 0.000 0.424 230 A N 0.895 123.587 122.820 -0.213 0.000 1.873 230 A HA 0.106 4.407 4.320 -0.031 0.000 0.215 230 A C 2.359 179.889 177.584 -0.089 0.000 1.186 230 A CA 1.768 53.694 52.037 -0.186 0.000 0.616 230 A CB -0.823 18.051 19.000 -0.210 0.000 0.823 230 A HN 0.297 nan 8.150 nan 0.000 0.442 231 A N -0.426 122.312 122.820 -0.135 0.000 1.902 231 A HA 0.109 4.410 4.320 -0.031 0.000 0.217 231 A C 2.388 180.051 177.584 0.132 0.000 1.181 231 A CA 1.976 53.910 52.037 -0.172 0.000 0.623 231 A CB -1.343 17.378 19.000 -0.464 0.000 0.818 231 A HN 0.707 nan 8.150 nan 0.000 0.443 232 G N -1.434 107.399 108.800 0.055 0.000 2.402 232 G HA2 -0.097 3.844 3.960 -0.031 0.000 0.216 232 G HA3 -0.097 3.844 3.960 -0.031 0.000 0.216 232 G C 1.569 176.521 174.900 0.087 0.000 1.162 232 G CA 1.578 46.727 45.100 0.082 0.000 0.777 232 G HN 0.423 nan 8.290 nan 0.000 0.539 233 T N 1.367 115.955 114.554 0.057 0.000 2.777 233 T HA -0.008 4.323 4.350 -0.031 0.000 0.266 233 T C 2.449 177.198 174.700 0.080 0.000 1.040 233 T CA 0.797 62.936 62.100 0.065 0.000 1.141 233 T CB -0.208 68.686 68.868 0.042 0.000 0.868 233 T HN 0.132 nan 8.240 nan 0.000 0.444 234 L N 0.427 121.699 121.223 0.081 0.000 2.012 234 L HA -0.111 4.210 4.340 -0.031 0.000 0.210 234 L C 2.464 179.368 176.870 0.058 0.000 1.073 234 L CA 0.995 55.864 54.840 0.048 0.000 0.748 234 L CB -0.615 41.472 42.059 0.047 0.000 0.891 234 L HN 0.234 nan 8.230 nan 0.000 0.431 235 L N -0.170 121.140 121.223 0.145 0.000 1.994 235 L HA -0.220 4.101 4.340 -0.031 0.000 0.208 235 L C 2.422 179.349 176.870 0.094 0.000 1.071 235 L CA 1.827 56.721 54.840 0.091 0.000 0.745 235 L CB -0.532 41.630 42.059 0.172 0.000 0.892 235 L HN 0.045 nan 8.230 nan 0.000 0.431 236 I N 0.507 121.137 120.570 0.100 0.000 2.163 236 I HA -0.265 3.886 4.170 -0.031 0.000 0.243 236 I C 2.709 178.876 176.117 0.084 0.000 1.085 236 I CA 1.606 62.962 61.300 0.094 0.000 1.347 236 I CB -2.137 35.914 38.000 0.086 0.000 1.044 236 I HN 0.398 nan 8.210 nan 0.000 0.408 237 A N 0.254 123.125 122.820 0.084 0.000 2.015 237 A HA 0.047 4.349 4.320 -0.031 0.000 0.219 237 A C 2.405 179.999 177.584 0.016 0.000 1.163 237 A CA 1.604 53.686 52.037 0.075 0.000 0.646 237 A CB -0.552 18.517 19.000 0.115 0.000 0.806 237 A HN 0.418 nan 8.150 nan 0.000 0.448 238 A N -2.209 120.629 122.820 0.030 0.000 2.147 238 A HA 0.095 4.396 4.320 -0.031 0.000 0.211 238 A C 1.847 179.448 177.584 0.028 0.000 1.160 238 A CA 1.162 53.208 52.037 0.014 0.000 0.781 238 A CB -0.540 18.449 19.000 -0.018 0.000 0.842 238 A HN 0.781 nan 8.150 nan 0.000 0.475 239 H N -1.531 117.486 119.070 -0.088 0.000 2.334 239 H HA -0.034 4.501 4.556 -0.035 0.000 0.315 239 H C 1.745 177.004 175.328 -0.116 0.000 1.056 239 H CA 0.702 56.696 56.048 -0.091 0.000 1.418 239 H CB 0.255 29.983 29.762 -0.057 0.000 1.464 239 H HN 0.377 nan 8.280 nan 0.000 0.587 240 D N -0.025 120.283 120.400 -0.154 0.000 2.144 240 D HA -0.137 4.484 4.640 -0.031 0.000 0.200 240 D C 2.201 178.341 176.300 -0.267 0.000 0.978 240 D CA 1.935 55.800 54.000 -0.225 0.000 0.833 240 D CB -0.271 40.458 40.800 -0.120 0.000 0.961 240 D HN 0.561 nan 8.370 nan 0.000 0.470 241 T N -2.436 111.837 114.554 -0.469 0.000 2.595 241 T HA -0.173 4.158 4.350 -0.031 0.000 0.264 241 T C 2.050 176.623 174.700 -0.212 0.000 1.058 241 T CA 2.346 64.099 62.100 -0.578 0.000 1.166 241 T CB -1.240 67.254 68.868 -0.625 0.000 0.863 241 T HN -0.003 nan 8.240 nan 0.000 0.415 242 T N 2.437 116.923 114.554 -0.115 0.000 2.684 242 T HA 0.021 4.352 4.350 -0.031 0.000 0.267 242 T C 2.503 177.158 174.700 -0.076 0.000 1.036 242 T CA 1.424 63.488 62.100 -0.059 0.000 1.148 242 T CB -0.973 67.865 68.868 -0.050 0.000 0.863 242 T HN 0.610 nan 8.240 nan 0.000 0.436 243 A N 0.843 123.620 122.820 -0.072 0.000 1.883 243 A HA -0.169 4.132 4.320 -0.031 0.000 0.217 243 A C 2.749 180.296 177.584 -0.061 0.000 1.186 243 A CA 1.763 53.755 52.037 -0.075 0.000 0.624 243 A CB -1.445 17.515 19.000 -0.067 0.000 0.822 243 A HN 0.646 nan 8.150 nan 0.000 0.444 244 C N -0.996 118.267 119.300 -0.062 0.000 2.413 244 C HA -0.152 4.289 4.460 -0.031 0.000 0.276 244 C C 2.890 177.898 174.990 0.031 0.000 1.248 244 C CA 1.417 60.419 59.018 -0.026 0.000 1.742 244 C CB -1.086 26.655 27.740 0.001 0.000 2.017 244 C HN 0.581 nan 8.230 nan 0.000 0.481 245 M N 0.266 119.891 119.600 0.041 0.000 2.159 245 M HA -0.059 4.402 4.480 -0.031 0.000 0.263 245 M C 2.006 178.435 176.300 0.214 0.000 1.063 245 M CA 1.644 57.021 55.300 0.129 0.000 1.110 245 M CB -1.135 31.541 32.600 0.127 0.000 1.374 245 M HN 0.402 nan 8.290 nan 0.000 0.411 246 I N -0.551 120.063 120.570 0.074 0.000 2.179 246 I HA -0.206 3.945 4.170 -0.031 0.000 0.242 246 I C 2.553 178.784 176.117 0.190 0.000 1.088 246 I CA 1.456 62.775 61.300 0.033 0.000 1.357 246 I CB -0.966 36.920 38.000 -0.190 0.000 1.051 246 I HN 0.312 nan 8.210 nan 0.000 0.409 247 G N 0.766 109.630 108.800 0.106 0.000 2.434 247 G HA2 -0.147 3.794 3.960 -0.031 0.000 0.214 247 G HA3 -0.147 3.794 3.960 -0.031 0.000 0.214 247 G C 1.714 176.701 174.900 0.145 0.000 1.202 247 G CA 0.262 45.423 45.100 0.103 0.000 0.788 247 G HN 0.205 nan 8.290 nan 0.000 0.539 248 L N 0.753 122.056 121.223 0.135 0.000 2.042 248 L HA -0.054 4.267 4.340 -0.031 0.000 0.210 248 L C 3.144 180.152 176.870 0.230 0.000 1.076 248 L CA 1.291 56.264 54.840 0.221 0.000 0.749 248 L CB -0.630 41.550 42.059 0.202 0.000 0.893 248 L HN 0.374 nan 8.230 nan 0.000 0.432 249 G N -1.272 107.671 108.800 0.239 0.000 2.418 249 G HA2 -0.245 3.697 3.960 -0.031 0.000 0.217 249 G HA3 -0.245 3.697 3.960 -0.031 0.000 0.217 249 G C 1.514 176.490 174.900 0.126 0.000 1.158 249 G CA 1.194 46.382 45.100 0.147 0.000 0.771 249 G HN 0.284 nan 8.290 nan 0.000 0.545 250 T N 1.742 116.535 114.554 0.398 0.000 2.684 250 T HA -0.051 4.280 4.350 -0.031 0.000 0.267 250 T C 2.816 177.649 174.700 0.221 0.000 1.036 250 T CA 1.667 63.998 62.100 0.384 0.000 1.148 250 T CB -0.431 68.657 68.868 0.368 0.000 0.863 250 T HN 0.384 nan 8.240 nan 0.000 0.436 251 A N 1.323 124.260 122.820 0.195 0.000 1.883 251 A HA -0.057 4.244 4.320 -0.031 0.000 0.217 251 A C 2.252 179.825 177.584 -0.018 0.000 1.186 251 A CA 1.539 53.705 52.037 0.215 0.000 0.624 251 A CB -0.837 18.405 19.000 0.403 0.000 0.822 251 A HN 0.425 nan 8.150 nan 0.000 0.444 252 L N -0.536 120.496 121.223 -0.318 0.000 2.093 252 L HA -0.026 4.295 4.340 -0.031 0.000 0.208 252 L C 2.192 178.761 176.870 -0.501 0.000 1.085 252 L CA 1.515 55.771 54.840 -0.973 0.000 0.755 252 L CB -0.495 40.992 42.059 -0.953 0.000 0.904 252 L HN 0.381 nan 8.230 nan 0.000 0.435 253 L N -1.261 119.829 121.223 -0.221 0.000 2.056 253 L HA -0.190 4.132 4.340 -0.031 0.000 0.207 253 L C 2.434 179.274 176.870 -0.051 0.000 1.078 253 L CA 1.127 55.907 54.840 -0.100 0.000 0.749 253 L CB -0.449 41.521 42.059 -0.148 0.000 0.901 253 L HN 0.262 nan 8.230 nan 0.000 0.433 254 L N -0.560 120.692 121.223 0.048 0.000 2.201 254 L HA -0.202 4.119 4.340 -0.031 0.000 0.212 254 L C 1.572 178.469 176.870 0.045 0.000 1.105 254 L CA 0.906 55.801 54.840 0.093 0.000 0.775 254 L CB -0.404 41.749 42.059 0.157 0.000 0.913 254 L HN 0.264 nan 8.230 nan 0.000 0.440 255 D N -0.905 119.485 120.400 -0.017 0.000 2.340 255 D HA -0.023 4.599 4.640 -0.031 0.000 0.220 255 D C 0.218 176.496 176.300 -0.036 0.000 1.039 255 D CA 0.237 54.235 54.000 -0.002 0.000 0.866 255 D CB 0.352 41.171 40.800 0.031 0.000 0.913 255 D HN -0.018 nan 8.370 nan 0.000 0.523 256 S N 0.704 116.375 115.700 -0.047 0.000 2.128 256 S HA 0.190 4.641 4.470 -0.031 0.000 0.157 256 S C -1.965 172.616 174.600 -0.032 0.000 1.650 256 S CA -0.870 57.323 58.200 -0.012 0.000 1.269 256 S CB 1.451 64.702 63.200 0.084 0.000 1.227 256 S HN 0.174 nan 8.310 nan 0.000 0.405 257 P HA -0.164 nan 4.420 nan 0.000 0.219 257 P C 1.149 178.414 177.300 -0.058 0.000 1.146 257 P CA 1.245 64.323 63.100 -0.037 0.000 0.808 257 P CB 0.038 31.733 31.700 -0.008 0.000 0.779 258 D N 0.395 120.760 120.400 -0.057 0.000 2.092 258 D HA -0.227 4.395 4.640 -0.031 0.000 0.193 258 D C 1.766 177.988 176.300 -0.130 0.000 0.994 258 D CA 1.427 55.379 54.000 -0.080 0.000 0.828 258 D CB -0.935 39.822 40.800 -0.072 0.000 0.963 258 D HN 0.121 nan 8.370 nan 0.000 0.450 259 Q N -0.231 119.465 119.800 -0.173 0.000 2.123 259 Q HA 0.017 4.338 4.340 -0.031 0.000 0.199 259 Q C 2.427 178.281 176.000 -0.243 0.000 0.966 259 Q CA 0.238 55.876 55.803 -0.274 0.000 0.845 259 Q CB -0.543 27.932 28.738 -0.439 0.000 0.907 259 Q HN 0.298 nan 8.270 nan 0.000 0.439 260 L N 0.892 121.990 121.223 -0.208 0.000 2.083 260 L HA -0.072 4.249 4.340 -0.031 0.000 0.209 260 L C 2.118 178.870 176.870 -0.197 0.000 1.083 260 L CA 1.881 56.563 54.840 -0.263 0.000 0.752 260 L CB -0.936 40.964 42.059 -0.265 0.000 0.899 260 L HN 0.136 nan 8.230 nan 0.000 0.433 261 A N -0.709 122.032 122.820 -0.133 0.000 1.908 261 A HA -0.193 4.108 4.320 -0.031 0.000 0.218 261 A C 2.261 179.785 177.584 -0.099 0.000 1.181 261 A CA 1.964 53.945 52.037 -0.093 0.000 0.627 261 A CB -0.829 18.130 19.000 -0.069 0.000 0.818 261 A HN 0.485 nan 8.150 nan 0.000 0.445 262 L N -1.266 119.881 121.223 -0.126 0.000 2.083 262 L HA -0.166 4.155 4.340 -0.031 0.000 0.209 262 L C 2.558 179.355 176.870 -0.121 0.000 1.083 262 L CA 1.037 55.803 54.840 -0.123 0.000 0.752 262 L CB -0.552 41.415 42.059 -0.155 0.000 0.899 262 L HN 0.437 nan 8.230 nan 0.000 0.433 263 L N 0.243 121.373 121.223 -0.154 0.000 1.994 263 L HA -0.179 4.142 4.340 -0.031 0.000 0.208 263 L C 2.725 179.538 176.870 -0.095 0.000 1.071 263 L CA 1.752 56.506 54.840 -0.144 0.000 0.745 263 L CB -0.480 41.447 42.059 -0.221 0.000 0.892 263 L HN 0.083 nan 8.230 nan 0.000 0.431 264 R N -0.695 119.749 120.500 -0.094 0.000 2.152 264 R HA -0.180 4.141 4.340 -0.031 0.000 0.232 264 R C 2.079 178.363 176.300 -0.027 0.000 1.117 264 R CA 1.254 57.330 56.100 -0.039 0.000 0.981 264 R CB -0.297 29.989 30.300 -0.023 0.000 0.870 264 R HN 0.392 nan 8.270 nan 0.000 0.451 265 E N 1.011 121.186 120.200 -0.042 0.000 2.216 265 E HA -0.111 4.220 4.350 -0.031 0.000 0.192 265 E C -0.406 176.177 176.600 -0.028 0.000 0.988 265 E CA 0.810 57.192 56.400 -0.031 0.000 0.834 265 E CB 0.306 29.984 29.700 -0.037 0.000 0.772 265 E HN 0.060 nan 8.360 nan 0.000 0.479 266 D N -0.907 119.471 120.400 -0.037 0.000 2.330 266 D HA 0.200 4.821 4.640 -0.031 0.000 0.249 266 D C -2.264 174.021 176.300 -0.026 0.000 1.306 266 D CA -2.209 51.773 54.000 -0.030 0.000 0.956 266 D CB 1.398 42.175 40.800 -0.038 0.000 1.261 266 D HN -0.151 nan 8.370 nan 0.000 0.544 267 P HA -0.115 nan 4.420 nan 0.000 0.221 267 P C 1.308 178.616 177.300 0.012 0.000 1.145 267 P CA 0.851 63.956 63.100 0.008 0.000 0.795 267 P CB 0.153 31.867 31.700 0.024 0.000 0.775 268 S N -1.054 114.649 115.700 0.005 0.000 2.547 268 S HA -0.052 4.399 4.470 -0.031 0.000 0.235 268 S C 1.596 176.196 174.600 0.002 0.000 0.980 268 S CA 0.590 58.794 58.200 0.008 0.000 0.941 268 S CB -1.426 61.776 63.200 0.003 0.000 0.763 268 S HN 0.125 nan 8.310 nan 0.000 0.532 269 L N 1.048 122.263 121.223 -0.015 0.000 2.610 269 L HA 0.102 4.423 4.340 -0.031 0.000 0.232 269 L C 2.122 178.984 176.870 -0.012 0.000 1.149 269 L CA -0.019 54.803 54.840 -0.030 0.000 0.872 269 L CB -0.383 41.634 42.059 -0.069 0.000 0.992 269 L HN 0.229 nan 8.230 nan 0.000 0.447 270 V N 0.466 120.392 119.914 0.020 0.000 2.287 270 V HA -0.251 3.850 4.120 -0.031 0.000 0.248 270 V C 2.647 178.789 176.094 0.080 0.000 1.053 270 V CA 2.172 64.508 62.300 0.060 0.000 1.027 270 V CB -1.139 30.753 31.823 0.113 0.000 0.646 270 V HN 0.602 nan 8.190 nan 0.000 0.447 271 G N 0.223 109.068 108.800 0.074 0.000 2.440 271 G HA2 -0.303 3.638 3.960 -0.031 0.000 0.218 271 G HA3 -0.303 3.638 3.960 -0.031 0.000 0.218 271 G C 1.343 176.293 174.900 0.084 0.000 1.154 271 G CA 1.318 46.472 45.100 0.090 0.000 0.767 271 G HN 0.610 nan 8.290 nan 0.000 0.552 272 N N 1.194 119.921 118.700 0.044 0.000 2.188 272 N HA 0.079 4.800 4.740 -0.031 0.000 0.184 272 N C 2.351 177.866 175.510 0.010 0.000 1.018 272 N CA 1.170 54.235 53.050 0.025 0.000 0.858 272 N CB -0.362 38.113 38.487 -0.019 0.000 0.989 272 N HN 0.343 nan 8.380 nan 0.000 0.426 273 A N 0.594 123.405 122.820 -0.016 0.000 1.883 273 A HA -0.109 4.192 4.320 -0.031 0.000 0.217 273 A C 2.340 179.942 177.584 0.030 0.000 1.186 273 A CA 1.402 53.413 52.037 -0.044 0.000 0.624 273 A CB -0.987 17.957 19.000 -0.093 0.000 0.822 273 A HN 0.112 nan 8.150 nan 0.000 0.444 274 V N 0.284 120.255 119.914 0.094 0.000 2.343 274 V HA -0.217 3.884 4.120 -0.031 0.000 0.247 274 V C 2.598 178.793 176.094 0.167 0.000 1.051 274 V CA 2.205 64.614 62.300 0.182 0.000 1.036 274 V CB -0.687 31.299 31.823 0.271 0.000 0.654 274 V HN 0.516 nan 8.190 nan 0.000 0.451 275 E N -0.208 120.092 120.200 0.167 0.000 2.106 275 E HA -0.212 4.120 4.350 -0.031 0.000 0.192 275 E C 2.189 178.849 176.600 0.099 0.000 0.984 275 E CA 1.264 57.788 56.400 0.206 0.000 0.806 275 E CB -0.157 29.696 29.700 0.255 0.000 0.750 275 E HN 0.693 nan 8.360 nan 0.000 0.458 276 E N 0.896 121.153 120.200 0.094 0.000 2.107 276 E HA -0.067 4.264 4.350 -0.031 0.000 0.191 276 E C 2.157 178.879 176.600 0.204 0.000 0.982 276 E CA 0.575 57.044 56.400 0.116 0.000 0.809 276 E CB -0.273 29.457 29.700 0.050 0.000 0.756 276 E HN 0.159 nan 8.360 nan 0.000 0.459 277 L N 0.019 121.354 121.223 0.188 0.000 2.042 277 L HA -0.196 4.125 4.340 -0.031 0.000 0.210 277 L C 2.490 179.395 176.870 0.059 0.000 1.076 277 L CA 1.048 55.960 54.840 0.121 0.000 0.749 277 L CB -0.461 41.623 42.059 0.042 0.000 0.893 277 L HN 0.233 nan 8.230 nan 0.000 0.432 278 L N -0.661 120.536 121.223 -0.043 0.000 1.989 278 L HA -0.256 4.066 4.340 -0.031 0.000 0.211 278 L C 2.871 179.556 176.870 -0.308 0.000 1.071 278 L CA 1.461 56.154 54.840 -0.245 0.000 0.749 278 L CB -0.572 41.201 42.059 -0.476 0.000 0.890 278 L HN 0.250 nan 8.230 nan 0.000 0.431 279 R N -0.849 119.439 120.500 -0.354 0.000 2.070 279 R HA -0.246 4.075 4.340 -0.031 0.000 0.233 279 R C 2.494 178.811 176.300 0.028 0.000 1.137 279 R CA 1.898 57.924 56.100 -0.123 0.000 0.945 279 R CB -0.563 29.745 30.300 0.014 0.000 0.845 279 R HN 0.227 nan 8.270 nan 0.000 0.430 280 Y N 0.936 121.226 120.300 -0.016 0.000 2.224 280 Y HA -0.157 4.374 4.550 -0.032 0.000 0.289 280 Y C 1.942 178.007 175.900 0.275 0.000 1.146 280 Y CA 1.787 59.964 58.100 0.128 0.000 1.182 280 Y CB 0.058 38.569 38.460 0.084 0.000 0.983 280 Y HN 0.079 nan 8.280 nan 0.000 0.524 281 L N -1.408 119.970 121.223 0.258 0.000 2.416 281 L HA 0.001 4.322 4.340 -0.031 0.000 0.216 281 L C 0.609 177.586 176.870 0.179 0.000 1.098 281 L CA 0.434 55.417 54.840 0.239 0.000 0.840 281 L CB -0.694 41.502 42.059 0.229 0.000 0.981 281 L HN -0.110 nan 8.230 nan 0.000 0.462 282 T N 2.554 117.180 114.554 0.121 0.000 2.487 282 T HA -0.197 4.134 4.350 -0.031 0.000 0.490 282 T C 1.415 176.170 174.700 0.091 0.000 0.794 282 T CA 0.769 62.918 62.100 0.082 0.000 3.697 282 T CB -1.155 67.782 68.868 0.114 0.000 0.878 282 T HN 0.468 nan 8.240 nan 0.000 0.259 283 I N -0.452 120.202 120.570 0.140 0.000 2.454 283 I HA 0.103 4.254 4.170 -0.031 0.000 0.254 283 I C 1.804 178.057 176.117 0.226 0.000 1.156 283 I CA 0.852 62.294 61.300 0.238 0.000 1.433 283 I CB -0.424 37.737 38.000 0.270 0.000 1.082 283 I HN 0.482 nan 8.210 nan 0.000 0.432 284 G N 2.759 111.681 108.800 0.204 0.000 2.789 284 G HA2 0.115 4.056 3.960 -0.031 0.000 0.281 284 G HA3 0.115 4.056 3.960 -0.031 0.000 0.281 284 G C 0.956 175.722 174.900 -0.224 0.000 0.708 284 G CA 0.033 45.086 45.100 -0.078 0.000 2.067 284 G HN 0.758 nan 8.290 nan 0.000 0.554 285 Q N 0.732 120.286 119.800 -0.410 0.000 2.224 285 Q HA -0.067 4.255 4.340 -0.031 0.000 0.203 285 Q C 1.237 176.869 176.000 -0.614 0.000 0.970 285 Q CA 1.159 56.622 55.803 -0.566 0.000 0.865 285 Q CB -0.199 28.073 28.738 -0.777 0.000 0.922 285 Q HN 0.643 nan 8.270 nan 0.000 0.445 286 F N 0.587 120.398 119.950 -0.232 0.000 2.656 286 F HA 0.420 4.927 4.527 -0.033 0.000 0.291 286 F C 1.250 176.898 175.800 -0.253 0.000 1.122 286 F CA 0.140 58.004 58.000 -0.227 0.000 1.427 286 F CB 0.666 39.610 39.000 -0.093 0.000 1.125 286 F HN 0.263 nan 8.300 nan 0.000 0.583 287 G N 0.194 108.938 108.800 -0.092 0.000 2.603 287 G HA2 0.151 4.092 3.960 -0.031 0.000 0.686 287 G HA3 0.151 4.092 3.960 -0.031 0.000 0.686 287 G C -0.257 174.625 174.900 -0.030 0.000 1.286 287 G CA -0.923 44.127 45.100 -0.083 0.000 0.871 287 G HN 0.475 nan 8.290 nan 0.000 0.568 288 G N -0.413 108.373 108.800 -0.023 0.000 2.403 288 G HA2 0.531 4.473 3.960 -0.031 0.000 0.259 288 G HA3 0.531 4.473 3.960 -0.031 0.000 0.259 288 G C -0.071 174.793 174.900 -0.060 0.000 1.244 288 G CA -0.067 45.016 45.100 -0.029 0.000 0.849 288 G HN 0.673 nan 8.290 nan 0.000 0.532 289 E N 1.731 121.893 120.200 -0.062 0.000 2.134 289 E HA 0.362 4.693 4.350 -0.031 0.000 0.278 289 E C -0.084 176.452 176.600 -0.106 0.000 0.959 289 E CA -0.589 55.764 56.400 -0.079 0.000 0.783 289 E CB 1.405 31.078 29.700 -0.044 0.000 1.095 289 E HN 0.314 nan 8.360 nan 0.000 0.399 290 R N 1.311 121.756 120.500 -0.091 0.000 2.867 290 R HA 0.641 4.962 4.340 -0.031 0.000 0.268 290 R C -0.915 175.429 176.300 0.074 0.000 1.014 290 R CA -1.062 55.014 56.100 -0.041 0.000 0.946 290 R CB 1.692 31.959 30.300 -0.055 0.000 1.208 290 R HN 0.244 nan 8.270 nan 0.000 0.477 291 V N 0.554 120.542 119.914 0.124 0.000 2.709 291 V HA 0.522 4.623 4.120 -0.031 0.000 0.308 291 V C 0.045 176.205 176.094 0.111 0.000 1.062 291 V CA -1.329 61.048 62.300 0.127 0.000 0.901 291 V CB 1.831 33.648 31.823 -0.010 0.000 1.003 291 V HN 0.920 nan 8.190 nan 0.000 0.425 292 A N 2.485 125.319 122.820 0.024 0.000 2.488 292 A HA 0.467 4.768 4.320 -0.031 0.000 0.249 292 A C 1.162 178.611 177.584 -0.225 0.000 1.083 292 A CA 0.643 52.463 52.037 -0.361 0.000 0.768 292 A CB 0.231 19.064 19.000 -0.279 0.000 1.017 292 A HN 1.234 nan 8.150 nan 0.000 0.496 293 T N -0.655 113.736 114.554 -0.273 0.000 3.023 293 T HA 0.302 4.633 4.350 -0.031 0.000 0.253 293 T C 0.514 175.121 174.700 -0.155 0.000 1.038 293 T CA 0.131 62.132 62.100 -0.165 0.000 0.962 293 T CB -0.225 68.560 68.868 -0.137 0.000 1.018 293 T HN 0.927 nan 8.240 nan 0.000 0.521 294 R N -0.275 120.099 120.500 -0.210 0.000 2.781 294 R HA 0.620 4.941 4.340 -0.031 0.000 0.269 294 R C -2.006 174.192 176.300 -0.169 0.000 1.025 294 R CA -0.980 55.027 56.100 -0.155 0.000 0.914 294 R CB 0.272 30.493 30.300 -0.131 0.000 1.236 294 R HN -0.156 nan 8.270 nan 0.000 0.465 295 D N 0.518 120.852 120.400 -0.110 0.000 2.455 295 D HA 0.332 4.954 4.640 -0.031 0.000 0.241 295 D C -0.659 175.568 176.300 -0.122 0.000 1.138 295 D CA 0.229 54.172 54.000 -0.095 0.000 0.877 295 D CB 1.304 42.072 40.800 -0.053 0.000 1.187 295 D HN 0.253 nan 8.370 nan 0.000 0.451 296 V N 1.847 121.685 119.914 -0.127 0.000 2.925 296 V HA 0.235 4.336 4.120 -0.031 0.000 0.311 296 V C -0.319 175.728 176.094 -0.078 0.000 1.104 296 V CA -0.869 61.367 62.300 -0.107 0.000 0.954 296 V CB 2.357 34.087 31.823 -0.156 0.000 1.022 296 V HN 0.441 nan 8.190 nan 0.000 0.427 297 E N 2.758 122.926 120.200 -0.053 0.000 2.156 297 E HA 0.596 4.927 4.350 -0.031 0.000 0.279 297 E C -1.687 174.886 176.600 -0.044 0.000 0.965 297 E CA -0.597 55.766 56.400 -0.061 0.000 0.789 297 E CB 1.564 31.237 29.700 -0.046 0.000 1.098 297 E HN 0.443 nan 8.360 nan 0.000 0.397 298 L N 4.053 125.224 121.223 -0.086 0.000 2.406 298 L HA 0.458 4.780 4.340 -0.031 0.000 0.272 298 L C 0.357 177.174 176.870 -0.088 0.000 0.980 298 L CA 0.310 55.105 54.840 -0.075 0.000 0.831 298 L CB 1.652 43.655 42.059 -0.094 0.000 1.253 298 L HN 0.699 nan 8.230 nan 0.000 0.406 299 G N 3.446 112.216 108.800 -0.049 0.000 2.416 299 G HA2 -0.015 3.927 3.960 -0.031 0.000 0.301 299 G HA3 -0.015 3.927 3.960 -0.031 0.000 0.301 299 G C 1.049 175.931 174.900 -0.030 0.000 0.985 299 G CA 0.973 46.055 45.100 -0.030 0.000 0.934 299 G HN 2.054 nan 8.290 nan 0.000 0.513 300 G N -3.470 105.309 108.800 -0.035 0.000 2.199 300 G HA2 -0.059 3.882 3.960 -0.031 0.000 0.254 300 G HA3 -0.059 3.882 3.960 -0.031 0.000 0.254 300 G C 0.362 175.235 174.900 -0.045 0.000 0.982 300 G CA 0.517 45.601 45.100 -0.027 0.000 0.632 300 G HN 1.623 nan 8.290 nan 0.000 0.529 301 V N 1.104 120.962 119.914 -0.093 0.000 2.483 301 V HA 0.599 4.700 4.120 -0.031 0.000 0.295 301 V C 0.754 176.703 176.094 -0.243 0.000 1.035 301 V CA -0.872 61.336 62.300 -0.155 0.000 0.896 301 V CB 1.721 33.407 31.823 -0.229 0.000 0.986 301 V HN 0.420 nan 8.190 nan 0.000 0.447 302 R N 4.331 124.713 120.500 -0.196 0.000 2.234 302 R HA 0.556 4.877 4.340 -0.031 0.000 0.324 302 R C -1.039 175.107 176.300 -0.257 0.000 1.054 302 R CA -0.279 55.724 56.100 -0.162 0.000 0.912 302 R CB 0.474 30.745 30.300 -0.048 0.000 1.030 302 R HN 0.682 nan 8.270 nan 0.000 0.455 303 I N 4.085 124.505 120.570 -0.249 0.000 2.362 303 I HA 0.314 4.465 4.170 -0.031 0.000 0.289 303 I C 0.150 176.250 176.117 -0.028 0.000 0.994 303 I CA -0.737 60.431 61.300 -0.220 0.000 1.158 303 I CB 1.885 39.696 38.000 -0.315 0.000 1.315 303 I HN 0.688 nan 8.210 nan 0.000 0.451 304 A N 6.387 129.267 122.820 0.100 0.000 2.371 304 A HA 0.252 4.554 4.320 -0.031 0.000 0.257 304 A C 0.252 177.856 177.584 0.033 0.000 1.089 304 A CA -0.462 51.617 52.037 0.070 0.000 0.794 304 A CB 0.384 19.455 19.000 0.118 0.000 1.029 304 A HN 0.791 nan 8.150 nan 0.000 0.488 305 K N 0.887 121.276 120.400 -0.019 0.000 2.511 305 K HA 0.161 4.463 4.320 -0.031 0.000 0.277 305 K C 1.198 177.800 176.600 0.002 0.000 1.025 305 K CA 1.450 57.714 56.287 -0.040 0.000 1.112 305 K CB -0.311 32.162 32.500 -0.046 0.000 0.859 305 K HN 1.684 nan 8.250 nan 0.000 0.485 306 G N 2.878 111.675 108.800 -0.005 0.000 2.234 306 G HA2 -0.251 3.691 3.960 -0.031 0.000 0.235 306 G HA3 -0.251 3.691 3.960 -0.031 0.000 0.235 306 G C -0.240 174.695 174.900 0.057 0.000 0.997 306 G CA 0.135 45.243 45.100 0.013 0.000 0.623 306 G HN 0.680 nan 8.290 nan 0.000 0.514 307 E N 0.665 120.936 120.200 0.118 0.000 2.354 307 E HA 0.460 4.791 4.350 -0.031 0.000 0.269 307 E C 0.307 177.048 176.600 0.234 0.000 1.036 307 E CA -0.178 56.350 56.400 0.212 0.000 0.876 307 E CB 0.821 30.759 29.700 0.396 0.000 1.009 307 E HN 0.455 nan 8.360 nan 0.000 0.416 308 Q N 1.618 121.541 119.800 0.204 0.000 2.222 308 Q HA 0.482 4.804 4.340 -0.031 0.000 0.252 308 Q C -1.466 174.666 176.000 0.219 0.000 0.926 308 Q CA -0.652 55.238 55.803 0.146 0.000 0.899 308 Q CB 1.337 30.095 28.738 0.033 0.000 1.250 308 Q HN 0.292 nan 8.270 nan 0.000 0.441 309 V N 2.842 122.832 119.914 0.128 0.000 2.888 309 V HA 0.446 4.547 4.120 -0.031 0.000 0.309 309 V C -1.161 174.910 176.094 -0.038 0.000 1.114 309 V CA -0.848 61.524 62.300 0.120 0.000 0.940 309 V CB 2.273 34.128 31.823 0.053 0.000 1.021 309 V HN 0.610 nan 8.190 nan 0.000 0.426 310 V N 3.016 122.926 119.914 -0.006 0.000 2.407 310 V HA 0.648 4.750 4.120 -0.031 0.000 0.291 310 V C 0.449 176.578 176.094 0.059 0.000 1.018 310 V CA -0.553 61.730 62.300 -0.029 0.000 0.842 310 V CB 1.772 33.548 31.823 -0.078 0.000 0.996 310 V HN 1.031 nan 8.190 nan 0.000 0.426 311 A N 3.203 126.020 122.820 -0.004 0.000 2.539 311 A HA 0.280 4.581 4.320 -0.031 0.000 0.306 311 A C 0.174 177.799 177.584 0.068 0.000 1.392 311 A CA -0.067 51.973 52.037 0.006 0.000 1.060 311 A CB -0.840 18.130 19.000 -0.051 0.000 1.134 311 A HN 1.003 nan 8.150 nan 0.000 0.542 312 H N 2.960 122.064 119.070 0.057 0.000 3.216 312 H HA 0.219 4.757 4.556 -0.030 0.000 0.263 312 H C 1.009 176.366 175.328 0.048 0.000 1.601 312 H CA 0.008 56.100 56.048 0.073 0.000 1.509 312 H CB 0.320 30.139 29.762 0.095 0.000 1.759 312 H HN 0.365 nan 8.280 nan 0.000 0.533 313 V N 4.813 124.782 119.914 0.092 0.000 2.626 313 V HA -0.216 3.885 4.120 -0.031 0.000 0.252 313 V C 1.999 178.201 176.094 0.180 0.000 1.067 313 V CA 1.444 63.800 62.300 0.094 0.000 1.081 313 V CB -0.377 31.472 31.823 0.043 0.000 0.686 313 V HN 0.644 nan 8.190 nan 0.000 0.468 314 L N 0.754 122.112 121.223 0.224 0.000 2.027 314 L HA -0.011 4.310 4.340 -0.031 0.000 0.206 314 L C 2.447 179.535 176.870 0.362 0.000 1.074 314 L CA 2.527 57.529 54.840 0.272 0.000 0.745 314 L CB -0.987 41.163 42.059 0.152 0.000 0.898 314 L HN 0.208 nan 8.230 nan 0.000 0.433 315 A N -0.258 122.801 122.820 0.399 0.000 1.902 315 A HA -0.095 4.206 4.320 -0.031 0.000 0.217 315 A C 2.461 180.178 177.584 0.221 0.000 1.181 315 A CA 1.849 53.965 52.037 0.132 0.000 0.623 315 A CB -1.282 17.617 19.000 -0.168 0.000 0.818 315 A HN 0.605 nan 8.150 nan 0.000 0.443 316 A N -0.162 122.789 122.820 0.218 0.000 1.940 316 A HA -0.194 4.107 4.320 -0.031 0.000 0.219 316 A C 1.621 179.377 177.584 0.287 0.000 1.176 316 A CA 1.883 54.046 52.037 0.210 0.000 0.631 316 A CB -0.552 18.505 19.000 0.094 0.000 0.814 316 A HN 0.435 nan 8.150 nan 0.000 0.446 317 D N -1.729 118.852 120.400 0.301 0.000 2.371 317 D HA 0.031 4.652 4.640 -0.031 0.000 0.221 317 D C 0.274 176.680 176.300 0.178 0.000 0.986 317 D CA 0.688 54.875 54.000 0.311 0.000 0.899 317 D CB -0.142 40.808 40.800 0.250 0.000 0.902 317 D HN 0.547 nan 8.370 nan 0.000 0.530 318 F N 0.051 120.113 119.950 0.187 0.000 2.698 318 F HA 0.115 4.623 4.527 -0.032 0.000 0.304 318 F C 0.708 176.573 175.800 0.109 0.000 1.108 318 F CA -0.769 57.295 58.000 0.108 0.000 1.263 318 F CB 0.722 39.726 39.000 0.007 0.000 1.013 318 F HN -0.322 nan 8.300 nan 0.000 0.532 319 D N 3.159 123.728 120.400 0.282 0.000 2.371 319 D HA 0.052 4.673 4.640 -0.031 0.000 0.256 319 D C -1.508 174.873 176.300 0.136 0.000 1.193 319 D CA -1.964 52.159 54.000 0.205 0.000 0.881 319 D CB 1.446 42.386 40.800 0.234 0.000 1.143 319 D HN 0.035 nan 8.370 nan 0.000 0.473 320 P HA -0.069 nan 4.420 nan 0.000 0.231 320 P C 0.628 177.934 177.300 0.010 0.000 1.158 320 P CA 0.466 63.585 63.100 0.031 0.000 0.763 320 P CB 0.282 32.005 31.700 0.038 0.000 0.805 321 A N -1.413 121.434 122.820 0.044 0.000 2.132 321 A HA 0.002 4.304 4.320 -0.031 0.000 0.213 321 A C 1.801 179.393 177.584 0.013 0.000 1.154 321 A CA 0.200 52.257 52.037 0.034 0.000 0.753 321 A CB -1.159 17.882 19.000 0.069 0.000 0.826 321 A HN 0.106 nan 8.150 nan 0.000 0.469 322 F N 1.104 120.924 119.950 -0.216 0.000 2.123 322 F HA 0.207 4.715 4.527 -0.031 0.000 0.289 322 F C 0.624 176.247 175.800 -0.296 0.000 1.099 322 F CA 1.210 58.936 58.000 -0.457 0.000 1.234 322 F CB -0.205 38.388 39.000 -0.679 0.000 1.034 322 F HN 0.127 nan 8.300 nan 0.000 0.479 323 V N -1.487 118.112 119.914 -0.525 0.000 3.007 323 V HA 0.462 4.564 4.120 -0.031 0.000 0.311 323 V C -0.595 175.354 176.094 -0.242 0.000 1.120 323 V CA -1.250 60.742 62.300 -0.512 0.000 0.980 323 V CB 1.485 32.876 31.823 -0.719 0.000 1.033 323 V HN 0.133 nan 8.190 nan 0.000 0.429 324 E N 1.181 121.270 120.200 -0.184 0.000 2.360 324 E HA 0.192 4.524 4.350 -0.031 0.000 0.269 324 E C -0.243 176.309 176.600 -0.079 0.000 1.022 324 E CA 0.206 56.544 56.400 -0.103 0.000 0.887 324 E CB 0.364 30.012 29.700 -0.087 0.000 0.990 324 E HN 0.863 nan 8.360 nan 0.000 0.426 325 E N 1.700 121.881 120.200 -0.032 0.000 2.183 325 E HA -0.185 4.147 4.350 -0.031 0.000 0.196 325 E C -1.805 174.810 176.600 0.025 0.000 1.364 325 E CA -0.300 56.105 56.400 0.008 0.000 0.700 325 E CB -0.565 29.139 29.700 0.006 0.000 1.106 325 E HN 0.446 nan 8.360 nan 0.000 0.347 326 P HA -0.220 nan 4.420 nan 0.000 0.223 326 P C 1.138 178.519 177.300 0.135 0.000 1.144 326 P CA 1.371 64.450 63.100 -0.035 0.000 0.783 326 P CB 0.166 31.866 31.700 -0.000 0.000 0.771 327 E N 0.520 120.884 120.200 0.273 0.000 2.474 327 E HA -0.041 4.290 4.350 -0.031 0.000 0.194 327 E C 0.423 177.315 176.600 0.486 0.000 1.041 327 E CA 0.138 56.809 56.400 0.451 0.000 0.874 327 E CB -0.372 29.510 29.700 0.303 0.000 0.914 327 E HN 0.299 nan 8.360 nan 0.000 0.498 328 R N 0.775 121.455 120.500 0.300 0.000 2.410 328 R HA 0.343 4.664 4.340 -0.031 0.000 0.288 328 R C -0.431 176.003 176.300 0.224 0.000 1.051 328 R CA -0.743 55.491 56.100 0.223 0.000 1.021 328 R CB 0.470 30.811 30.300 0.067 0.000 1.032 328 R HN -0.049 nan 8.270 nan 0.000 0.481 329 F N 3.151 122.982 119.950 -0.198 0.000 2.404 329 F HA 0.184 4.693 4.527 -0.031 0.000 0.359 329 F C -0.651 174.980 175.800 -0.282 0.000 1.134 329 F CA -1.232 56.443 58.000 -0.542 0.000 1.160 329 F CB 0.471 38.873 39.000 -0.997 0.000 1.186 329 F HN 0.456 nan 8.300 nan 0.000 0.526 330 D N 6.779 126.884 120.400 -0.492 0.000 2.389 330 D HA 0.134 4.756 4.640 -0.031 0.000 0.256 330 D C 0.968 176.992 176.300 -0.461 0.000 1.239 330 D CA -0.370 53.352 54.000 -0.464 0.000 0.925 330 D CB 0.417 41.077 40.800 -0.233 0.000 1.145 330 D HN 0.598 nan 8.370 nan 0.000 0.542 331 I N 1.036 121.239 120.570 -0.612 0.000 3.083 331 I HA -0.051 4.100 4.170 -0.031 0.000 0.273 331 I C 1.269 177.247 176.117 -0.231 0.000 1.297 331 I CA 1.148 62.210 61.300 -0.396 0.000 1.452 331 I CB -0.322 37.429 38.000 -0.415 0.000 1.078 331 I HN 0.255 nan 8.210 nan 0.000 0.484 332 T N -1.653 112.772 114.554 -0.215 0.000 3.100 332 T HA 0.177 4.508 4.350 -0.031 0.000 0.253 332 T C 1.026 175.657 174.700 -0.115 0.000 1.118 332 T CA -0.307 61.707 62.100 -0.143 0.000 1.058 332 T CB -0.349 68.442 68.868 -0.129 0.000 0.953 332 T HN 0.382 nan 8.240 nan 0.000 0.515 333 R N 2.083 122.507 120.500 -0.128 0.000 2.638 333 R HA 0.151 4.472 4.340 -0.031 0.000 0.268 333 R C 0.576 176.834 176.300 -0.070 0.000 1.006 333 R CA -0.317 55.720 56.100 -0.104 0.000 1.088 333 R CB 0.396 30.627 30.300 -0.116 0.000 0.950 333 R HN 0.389 nan 8.270 nan 0.000 0.419 334 R N 4.167 124.630 120.500 -0.062 0.000 2.484 334 R HA 0.061 4.382 4.340 -0.031 0.000 0.293 334 R C -2.061 174.225 176.300 -0.024 0.000 1.023 334 R CA -1.179 54.900 56.100 -0.035 0.000 1.037 334 R CB 0.302 30.582 30.300 -0.033 0.000 0.951 334 R HN 0.303 nan 8.270 nan 0.000 0.418 335 P HA 0.019 nan 4.420 nan 0.000 0.264 335 P C -1.258 176.080 177.300 0.064 0.000 1.193 335 P CA 0.209 63.347 63.100 0.064 0.000 0.763 335 P CB 1.238 32.998 31.700 0.100 0.000 0.810 336 A N 5.186 128.060 122.820 0.090 0.000 2.313 336 A HA 0.681 4.982 4.320 -0.031 0.000 0.323 336 A C -2.326 175.428 177.584 0.283 0.000 1.133 336 A CA -1.633 50.475 52.037 0.119 0.000 0.847 336 A CB 0.299 19.245 19.000 -0.091 0.000 1.308 336 A HN 0.410 nan 8.150 nan 0.000 0.475 337 P HA 0.191 nan 4.420 nan 0.000 0.252 337 P C -0.691 176.729 177.300 0.200 0.000 1.727 337 P CA 0.099 63.316 63.100 0.196 0.000 1.134 337 P CB -0.755 31.050 31.700 0.175 0.000 1.876 338 H N 0.624 119.909 119.070 0.359 0.000 2.730 338 H HA 0.204 4.741 4.556 -0.032 0.000 0.376 338 H C 0.491 175.883 175.328 0.106 0.000 1.299 338 H CA -0.639 55.542 56.048 0.222 0.000 1.447 338 H CB 0.399 30.331 29.762 0.284 0.000 1.493 338 H HN 0.150 nan 8.280 nan 0.000 0.619 339 L N 0.931 122.292 121.223 0.230 0.000 2.872 339 L HA 0.328 4.649 4.340 -0.031 0.000 0.245 339 L C 1.931 178.927 176.870 0.209 0.000 1.211 339 L CA 0.277 55.203 54.840 0.142 0.000 1.013 339 L CB -0.086 41.966 42.059 -0.012 0.000 1.326 339 L HN 0.909 nan 8.230 nan 0.000 0.525 340 A N -0.053 122.959 122.820 0.320 0.000 2.076 340 A HA -0.119 4.182 4.320 -0.031 0.000 0.220 340 A C 1.536 179.067 177.584 -0.088 0.000 1.160 340 A CA 1.572 53.620 52.037 0.017 0.000 0.653 340 A CB -0.377 18.472 19.000 -0.252 0.000 0.801 340 A HN 0.404 nan 8.150 nan 0.000 0.455 341 F N -1.028 119.093 119.950 0.286 0.000 2.653 341 F HA 0.437 4.944 4.527 -0.033 0.000 0.304 341 F C 1.514 177.433 175.800 0.199 0.000 1.092 341 F CA 0.183 58.316 58.000 0.221 0.000 1.279 341 F CB -0.045 39.074 39.000 0.198 0.000 1.044 341 F HN 0.442 nan 8.300 nan 0.000 0.564 342 G N 0.808 109.799 108.800 0.318 0.000 2.615 342 G HA2 -0.176 3.765 3.960 -0.031 0.000 0.218 342 G HA3 -0.176 3.765 3.960 -0.031 0.000 0.218 342 G C -0.995 174.116 174.900 0.351 0.000 1.339 342 G CA -0.352 44.910 45.100 0.269 0.000 0.884 342 G HN 0.265 nan 8.290 nan 0.000 0.559 343 F N -0.732 119.263 119.950 0.075 0.000 2.744 343 F HA 0.555 5.063 4.527 -0.032 0.000 0.311 343 F C 0.783 176.607 175.800 0.039 0.000 1.144 343 F CA 1.295 59.315 58.000 0.034 0.000 0.938 343 F CB 1.085 40.065 39.000 -0.033 0.000 1.292 343 F HN 2.571 nan 8.300 nan 0.000 0.444 344 G N 1.656 110.089 108.800 -0.612 0.000 2.593 344 G HA2 0.016 3.957 3.960 -0.031 0.000 0.237 344 G HA3 0.016 3.957 3.960 -0.031 0.000 0.237 344 G C 0.632 175.436 174.900 -0.161 0.000 1.312 344 G CA -0.078 44.812 45.100 -0.350 0.000 0.896 344 G HN 1.761 nan 8.290 nan 0.000 0.574 345 A N -1.841 120.932 122.820 -0.079 0.000 2.015 345 A HA 0.097 4.398 4.320 -0.031 0.000 0.219 345 A C 1.689 179.222 177.584 -0.086 0.000 1.163 345 A CA 2.173 54.171 52.037 -0.065 0.000 0.646 345 A CB -0.382 18.573 19.000 -0.074 0.000 0.806 345 A HN 0.767 nan 8.150 nan 0.000 0.448 346 H N -0.357 118.727 119.070 0.022 0.000 2.517 346 H HA 0.091 4.628 4.556 -0.032 0.000 0.282 346 H C 0.616 176.009 175.328 0.108 0.000 1.023 346 H CA 0.302 56.384 56.048 0.058 0.000 1.169 346 H CB -0.031 29.705 29.762 -0.042 0.000 1.454 346 H HN 0.844 nan 8.280 nan 0.000 0.556 347 Q N 0.700 120.591 119.800 0.152 0.000 2.361 347 Q HA 0.005 4.327 4.340 -0.031 0.000 0.276 347 Q C 0.136 176.243 176.000 0.177 0.000 1.022 347 Q CA -0.208 55.698 55.803 0.170 0.000 0.898 347 Q CB 0.812 29.617 28.738 0.111 0.000 1.246 347 Q HN 0.228 nan 8.270 nan 0.000 0.410 348 C N 5.417 124.859 119.300 0.236 0.000 2.298 348 C HA -0.096 4.345 4.460 -0.031 0.000 0.395 348 C C 1.651 176.701 174.990 0.100 0.000 1.526 348 C CA 0.002 59.148 59.018 0.212 0.000 1.458 348 C CB -1.644 26.285 27.740 0.314 0.000 2.506 348 C HN 1.072 nan 8.230 nan 0.000 0.604 349 I N 4.528 125.182 120.570 0.141 0.000 2.761 349 I HA 0.099 4.251 4.170 -0.031 0.000 0.261 349 I C 1.936 178.130 176.117 0.127 0.000 1.198 349 I CA 1.532 62.910 61.300 0.129 0.000 1.482 349 I CB -0.065 38.066 38.000 0.217 0.000 1.100 349 I HN 0.905 nan 8.210 nan 0.000 0.445 350 G N 0.346 109.252 108.800 0.176 0.000 3.337 350 G HA2 -0.007 3.934 3.960 -0.031 0.000 0.246 350 G HA3 -0.007 3.934 3.960 -0.031 0.000 0.246 350 G C 1.206 176.070 174.900 -0.060 0.000 1.131 350 G CA 0.019 45.238 45.100 0.198 0.000 0.773 350 G HN 0.559 nan 8.290 nan 0.000 0.544 351 Q N -0.202 119.427 119.800 -0.286 0.000 2.135 351 Q HA -0.163 4.159 4.340 -0.031 0.000 0.204 351 Q C 1.917 177.630 176.000 -0.478 0.000 0.981 351 Q CA 1.013 56.344 55.803 -0.788 0.000 0.856 351 Q CB -0.254 27.626 28.738 -1.431 0.000 0.902 351 Q HN 0.238 nan 8.270 nan 0.000 0.425 352 Q N 0.688 120.315 119.800 -0.289 0.000 2.119 352 Q HA -0.069 4.252 4.340 -0.031 0.000 0.201 352 Q C 2.082 178.017 176.000 -0.108 0.000 0.972 352 Q CA 0.883 56.583 55.803 -0.171 0.000 0.847 352 Q CB -0.349 28.294 28.738 -0.159 0.000 0.903 352 Q HN 0.370 nan 8.270 nan 0.000 0.433 353 L N 0.570 121.737 121.223 -0.095 0.000 2.056 353 L HA -0.028 4.294 4.340 -0.031 0.000 0.207 353 L C 2.062 178.935 176.870 0.005 0.000 1.078 353 L CA 1.945 56.773 54.840 -0.021 0.000 0.749 353 L CB -0.926 41.171 42.059 0.065 0.000 0.901 353 L HN 0.124 nan 8.230 nan 0.000 0.433 354 A N -0.451 122.378 122.820 0.016 0.000 1.902 354 A HA -0.233 4.068 4.320 -0.031 0.000 0.217 354 A C 2.430 180.090 177.584 0.128 0.000 1.181 354 A CA 1.827 53.920 52.037 0.094 0.000 0.623 354 A CB -0.557 18.577 19.000 0.223 0.000 0.818 354 A HN 0.479 nan 8.150 nan 0.000 0.443 355 R N -0.658 119.913 120.500 0.118 0.000 2.091 355 R HA -0.087 4.234 4.340 -0.031 0.000 0.238 355 R C 1.987 178.344 176.300 0.095 0.000 1.136 355 R CA 1.699 57.891 56.100 0.153 0.000 0.959 355 R CB -0.482 29.888 30.300 0.116 0.000 0.856 355 R HN 0.605 nan 8.270 nan 0.000 0.437 356 I N 0.602 121.197 120.570 0.042 0.000 2.202 356 I HA -0.234 3.917 4.170 -0.031 0.000 0.242 356 I C 2.112 178.236 176.117 0.013 0.000 1.091 356 I CA 1.345 62.660 61.300 0.025 0.000 1.368 356 I CB -0.269 37.732 38.000 0.001 0.000 1.058 356 I HN 0.202 nan 8.210 nan 0.000 0.410 357 E N 0.824 121.019 120.200 -0.007 0.000 2.085 357 E HA -0.220 4.112 4.350 -0.031 0.000 0.194 357 E C 2.332 178.879 176.600 -0.087 0.000 0.994 357 E CA 1.269 57.633 56.400 -0.060 0.000 0.801 357 E CB -0.152 29.495 29.700 -0.087 0.000 0.743 357 E HN 0.482 nan 8.360 nan 0.000 0.453 358 L N 0.629 121.834 121.223 -0.030 0.000 2.109 358 L HA -0.197 4.125 4.340 -0.031 0.000 0.207 358 L C 2.532 179.445 176.870 0.072 0.000 1.086 358 L CA 1.029 55.833 54.840 -0.059 0.000 0.760 358 L CB -0.331 41.824 42.059 0.159 0.000 0.910 358 L HN 0.122 nan 8.230 nan 0.000 0.437 359 Q N 0.140 120.021 119.800 0.135 0.000 2.061 359 Q HA -0.210 4.111 4.340 -0.031 0.000 0.204 359 Q C 2.266 178.336 176.000 0.116 0.000 0.984 359 Q CA 1.659 57.559 55.803 0.162 0.000 0.846 359 Q CB -0.133 28.677 28.738 0.120 0.000 0.902 359 Q HN 0.503 nan 8.270 nan 0.000 0.421 360 I N -0.442 120.156 120.570 0.046 0.000 2.353 360 I HA -0.225 3.926 4.170 -0.031 0.000 0.248 360 I C 2.094 178.226 176.117 0.025 0.000 1.119 360 I CA 0.533 61.853 61.300 0.033 0.000 1.417 360 I CB -0.139 37.863 38.000 0.004 0.000 1.078 360 I HN 0.046 nan 8.210 nan 0.000 0.421 361 V N 0.790 120.662 119.914 -0.070 0.000 2.233 361 V HA -0.312 3.789 4.120 -0.031 0.000 0.247 361 V C 2.211 178.304 176.094 -0.001 0.000 1.050 361 V CA 2.226 64.451 62.300 -0.124 0.000 1.010 361 V CB -0.656 30.881 31.823 -0.476 0.000 0.637 361 V HN 0.284 nan 8.190 nan 0.000 0.444 362 F N -0.352 119.702 119.950 0.173 0.000 2.259 362 F HA -0.094 4.414 4.527 -0.031 0.000 0.298 362 F C 2.626 178.583 175.800 0.262 0.000 1.088 362 F CA 1.343 59.499 58.000 0.259 0.000 1.358 362 F CB -0.182 38.981 39.000 0.271 0.000 1.040 362 F HN 0.147 nan 8.300 nan 0.000 0.505 363 E N 0.557 120.951 120.200 0.324 0.000 2.051 363 E HA -0.158 4.173 4.350 -0.031 0.000 0.192 363 E C 1.960 178.666 176.600 0.176 0.000 0.991 363 E CA 1.904 58.442 56.400 0.230 0.000 0.799 363 E CB -0.246 29.544 29.700 0.150 0.000 0.748 363 E HN 0.268 nan 8.360 nan 0.000 0.449 364 T N 2.417 117.044 114.554 0.123 0.000 2.812 364 T HA -0.042 4.290 4.350 -0.031 0.000 0.264 364 T C 1.948 176.642 174.700 -0.011 0.000 1.042 364 T CA 0.641 62.775 62.100 0.057 0.000 1.140 364 T CB -0.266 68.634 68.868 0.052 0.000 0.870 364 T HN 0.136 nan 8.240 nan 0.000 0.445 365 L N 0.004 121.204 121.223 -0.038 0.000 1.990 365 L HA -0.122 4.200 4.340 -0.031 0.000 0.213 365 L C 2.052 178.711 176.870 -0.352 0.000 1.072 365 L CA 2.025 56.685 54.840 -0.299 0.000 0.755 365 L CB -0.380 41.474 42.059 -0.343 0.000 0.889 365 L HN 0.278 nan 8.230 nan 0.000 0.432 366 F N -0.632 119.337 119.950 0.033 0.000 2.615 366 F HA -0.057 4.451 4.527 -0.031 0.000 0.297 366 F C 2.701 178.508 175.800 0.012 0.000 1.124 366 F CA 0.710 58.724 58.000 0.024 0.000 1.451 366 F CB -0.170 38.864 39.000 0.056 0.000 1.103 366 F HN 0.082 nan 8.300 nan 0.000 0.569 367 R N 0.362 120.945 120.500 0.139 0.000 2.100 367 R HA 0.007 4.328 4.340 -0.031 0.000 0.220 367 R C 2.170 178.485 176.300 0.025 0.000 1.091 367 R CA 0.845 56.998 56.100 0.087 0.000 0.986 367 R CB -0.005 30.341 30.300 0.076 0.000 0.888 367 R HN 0.040 nan 8.270 nan 0.000 0.444 368 R N 0.182 120.653 120.500 -0.048 0.000 2.161 368 R HA 0.133 4.454 4.340 -0.031 0.000 0.213 368 R C 0.392 176.597 176.300 -0.157 0.000 1.055 368 R CA 0.559 56.600 56.100 -0.098 0.000 0.996 368 R CB 0.293 30.501 30.300 -0.153 0.000 0.901 368 R HN 0.247 nan 8.270 nan 0.000 0.456 369 L N 3.191 124.283 121.223 -0.218 0.000 2.581 369 L HA 0.336 4.657 4.340 -0.031 0.000 0.241 369 L C -2.339 174.515 176.870 -0.027 0.000 1.265 369 L CA -1.758 52.913 54.840 -0.282 0.000 0.954 369 L CB 1.297 42.964 42.059 -0.653 0.000 1.269 369 L HN -0.228 nan 8.230 nan 0.000 0.475 370 P HA 0.126 nan 4.420 nan 0.000 0.275 370 P C 0.864 178.233 177.300 0.116 0.000 1.227 370 P CA 0.553 63.759 63.100 0.177 0.000 0.781 370 P CB 1.383 33.224 31.700 0.234 0.000 0.906 371 G N 1.358 110.189 108.800 0.052 0.000 2.198 371 G HA2 -0.274 3.667 3.960 -0.031 0.000 0.260 371 G HA3 -0.274 3.667 3.960 -0.031 0.000 0.260 371 G C -0.035 174.800 174.900 -0.108 0.000 1.025 371 G CA -0.054 44.922 45.100 -0.208 0.000 0.769 371 G HN 0.623 nan 8.290 nan 0.000 0.507 372 L N 0.173 121.442 121.223 0.077 0.000 2.573 372 L HA 0.532 4.853 4.340 -0.031 0.000 0.290 372 L C 0.701 177.647 176.870 0.126 0.000 1.247 372 L CA 1.110 56.024 54.840 0.123 0.000 0.876 372 L CB 0.436 42.515 42.059 0.034 0.000 1.123 372 L HN 0.521 nan 8.230 nan 0.000 0.505 373 R N 4.315 124.886 120.500 0.118 0.000 2.594 373 R HA 0.400 4.721 4.340 -0.031 0.000 0.265 373 R C -1.543 174.814 176.300 0.095 0.000 1.070 373 R CA -0.932 55.224 56.100 0.093 0.000 0.909 373 R CB 0.853 31.178 30.300 0.042 0.000 1.243 373 R HN 0.686 nan 8.270 nan 0.000 0.455 374 L N 3.252 124.531 121.223 0.094 0.000 2.525 374 L HA 0.093 4.414 4.340 -0.031 0.000 0.278 374 L C 1.400 178.308 176.870 0.063 0.000 1.218 374 L CA 0.411 55.302 54.840 0.086 0.000 0.878 374 L CB 0.978 43.094 42.059 0.095 0.000 1.127 374 L HN 0.922 nan 8.230 nan 0.000 0.492 375 A N 3.919 126.772 122.820 0.056 0.000 2.030 375 A HA 0.082 4.383 4.320 -0.031 0.000 0.215 375 A C 0.761 178.364 177.584 0.031 0.000 1.164 375 A CA 0.660 52.718 52.037 0.035 0.000 0.697 375 A CB 0.094 19.112 19.000 0.030 0.000 0.827 375 A HN 0.733 nan 8.150 nan 0.000 0.457 376 K N -0.114 120.310 120.400 0.039 0.000 2.295 376 K HA 0.532 4.833 4.320 -0.031 0.000 0.239 376 K C -2.935 173.700 176.600 0.058 0.000 0.991 376 K CA -2.479 53.833 56.287 0.041 0.000 0.845 376 K CB 0.573 33.093 32.500 0.035 0.000 1.197 376 K HN -0.160 nan 8.250 nan 0.000 0.441 377 P HA -0.140 nan 4.420 nan 0.000 0.266 377 P C 0.951 178.313 177.300 0.104 0.000 1.186 377 P CA -0.067 63.082 63.100 0.081 0.000 0.767 377 P CB 0.323 32.066 31.700 0.071 0.000 0.820 378 V N 1.338 121.338 119.914 0.143 0.000 2.469 378 V HA -0.244 3.857 4.120 -0.031 0.000 0.251 378 V C 1.768 177.979 176.094 0.194 0.000 1.064 378 V CA 1.929 64.350 62.300 0.202 0.000 1.066 378 V CB -1.473 30.517 31.823 0.278 0.000 0.667 378 V HN 0.579 nan 8.190 nan 0.000 0.461 379 E N 1.056 121.345 120.200 0.147 0.000 2.478 379 E HA -0.172 4.159 4.350 -0.031 0.000 0.198 379 E C 1.530 178.205 176.600 0.124 0.000 1.046 379 E CA 1.031 57.511 56.400 0.134 0.000 0.870 379 E CB -0.237 29.520 29.700 0.097 0.000 0.818 379 E HN 0.785 nan 8.360 nan 0.000 0.527 380 E N 0.389 120.650 120.200 0.102 0.000 2.481 380 E HA 0.210 4.542 4.350 -0.031 0.000 0.198 380 E C 0.274 176.901 176.600 0.045 0.000 1.027 380 E CA -0.273 56.170 56.400 0.071 0.000 0.900 380 E CB 0.413 30.143 29.700 0.051 0.000 0.993 380 E HN 0.156 nan 8.360 nan 0.000 0.482 381 L N 1.541 122.786 121.223 0.037 0.000 2.452 381 L HA 0.208 4.529 4.340 -0.031 0.000 0.267 381 L C 0.460 177.226 176.870 -0.175 0.000 1.188 381 L CA 0.094 54.855 54.840 -0.133 0.000 0.821 381 L CB 0.553 42.439 42.059 -0.289 0.000 1.102 381 L HN -0.066 nan 8.230 nan 0.000 0.470 382 R N 2.288 122.628 120.500 -0.267 0.000 2.265 382 R HA 0.421 4.742 4.340 -0.031 0.000 0.328 382 R C -1.164 174.936 176.300 -0.333 0.000 0.969 382 R CA -0.480 55.550 56.100 -0.116 0.000 0.832 382 R CB 1.004 31.323 30.300 0.031 0.000 1.139 382 R HN 0.267 nan 8.270 nan 0.000 0.457 383 F N 1.049 120.895 119.950 -0.174 0.000 2.377 383 F HA 0.364 4.873 4.527 -0.032 0.000 0.328 383 F C 1.235 176.679 175.800 -0.593 0.000 1.094 383 F CA -0.825 56.924 58.000 -0.417 0.000 1.093 383 F CB 1.025 39.867 39.000 -0.263 0.000 1.214 383 F HN 0.187 nan 8.300 nan 0.000 0.518 384 R N 2.366 122.622 120.500 -0.407 0.000 3.710 384 R HA 0.083 4.404 4.340 -0.031 0.000 0.201 384 R C 0.771 177.168 176.300 0.161 0.000 1.641 384 R CA -0.104 55.849 56.100 -0.245 0.000 1.390 384 R CB -0.485 29.621 30.300 -0.324 0.000 1.341 384 R HN 0.629 nan 8.270 nan 0.000 0.728 385 H N 0.652 119.926 119.070 0.339 0.000 2.319 385 H HA -0.144 4.394 4.556 -0.031 0.000 0.297 385 H C 0.440 175.980 175.328 0.353 0.000 1.097 385 H CA 1.561 57.807 56.048 0.330 0.000 1.285 385 H CB 0.234 30.143 29.762 0.245 0.000 1.368 385 H HN 0.469 nan 8.280 nan 0.000 0.495 386 D N 0.076 120.730 120.400 0.423 0.000 2.395 386 D HA 0.066 4.687 4.640 -0.031 0.000 0.213 386 D C 0.479 177.025 176.300 0.410 0.000 1.110 386 D CA -0.065 54.176 54.000 0.401 0.000 0.835 386 D CB 0.393 41.335 40.800 0.236 0.000 0.965 386 D HN 0.115 nan 8.370 nan 0.000 0.505 387 M N 0.444 120.240 119.600 0.326 0.000 2.255 387 M HA 0.162 4.623 4.480 -0.031 0.000 0.336 387 M C 1.500 177.903 176.300 0.172 0.000 1.135 387 M CA -0.337 55.092 55.300 0.215 0.000 1.145 387 M CB 1.143 33.826 32.600 0.138 0.000 1.473 387 M HN -0.219 nan 8.290 nan 0.000 0.462 388 V N 0.972 120.922 119.914 0.059 0.000 2.287 388 V HA -0.195 3.907 4.120 -0.031 0.000 0.248 388 V C 0.597 176.324 176.094 -0.612 0.000 1.053 388 V CA 1.649 63.808 62.300 -0.236 0.000 1.027 388 V CB -0.482 31.143 31.823 -0.331 0.000 0.646 388 V HN 0.590 nan 8.190 nan 0.000 0.447 389 F N -1.117 118.840 119.950 0.011 0.000 2.404 389 F HA 0.444 4.950 4.527 -0.035 0.000 0.354 389 F C -0.047 175.764 175.800 0.017 0.000 1.122 389 F CA -1.378 56.620 58.000 -0.004 0.000 1.080 389 F CB 0.244 39.246 39.000 0.003 0.000 1.131 389 F HN -0.020 nan 8.300 nan 0.000 0.471 390 Y N 2.439 122.750 120.300 0.019 0.000 2.497 390 Y HA 0.526 5.056 4.550 -0.032 0.000 0.334 390 Y C 0.417 176.344 175.900 0.046 0.000 1.199 390 Y CA 0.078 58.167 58.100 -0.020 0.000 1.425 390 Y CB 0.488 38.909 38.460 -0.065 0.000 1.291 390 Y HN 0.712 nan 8.280 nan 0.000 0.562 391 G N 2.689 111.129 108.800 -0.599 0.000 2.427 391 G HA2 0.453 4.394 3.960 -0.031 0.000 0.306 391 G HA3 0.453 4.394 3.960 -0.031 0.000 0.306 391 G C -1.949 172.612 174.900 -0.566 0.000 1.280 391 G CA -0.330 44.486 45.100 -0.474 0.000 0.837 391 G HN 0.936 nan 8.290 nan 0.000 0.482 392 V N -2.205 117.427 119.914 -0.470 0.000 2.581 392 V HA 0.632 4.733 4.120 -0.031 0.000 0.303 392 V C 0.903 176.722 176.094 -0.458 0.000 1.041 392 V CA -0.525 61.414 62.300 -0.603 0.000 0.907 392 V CB 1.339 32.830 31.823 -0.554 0.000 0.994 392 V HN 0.797 nan 8.190 nan 0.000 0.442 393 H N 1.460 120.374 119.070 -0.260 0.000 2.403 393 H HA 0.160 4.696 4.556 -0.033 0.000 0.298 393 H C 0.718 175.972 175.328 -0.122 0.000 1.059 393 H CA 1.527 57.480 56.048 -0.157 0.000 1.363 393 H CB 0.362 30.043 29.762 -0.136 0.000 1.410 393 H HN 0.873 nan 8.280 nan 0.000 0.528 394 E N 0.369 120.545 120.200 -0.040 0.000 2.408 394 E HA 0.358 4.689 4.350 -0.031 0.000 0.275 394 E C -1.517 175.046 176.600 -0.062 0.000 0.935 394 E CA -1.118 55.263 56.400 -0.032 0.000 0.775 394 E CB 2.212 31.910 29.700 -0.003 0.000 1.277 394 E HN 0.011 nan 8.360 nan 0.000 0.455 395 L N 1.864 123.077 121.223 -0.017 0.000 2.490 395 L HA 0.389 4.711 4.340 -0.031 0.000 0.256 395 L C -2.878 174.012 176.870 0.034 0.000 1.089 395 L CA -1.494 53.347 54.840 0.002 0.000 0.916 395 L CB 1.599 43.671 42.059 0.023 0.000 1.188 395 L HN 0.296 nan 8.230 nan 0.000 0.476 396 P HA 0.412 nan 4.420 nan 0.000 0.281 396 P C -1.117 176.223 177.300 0.068 0.000 1.252 396 P CA -0.169 62.960 63.100 0.049 0.000 0.778 396 P CB 1.396 33.115 31.700 0.033 0.000 0.895 397 V N 0.315 120.289 119.914 0.100 0.000 3.114 397 V HA 0.933 5.034 4.120 -0.031 0.000 0.308 397 V C -0.451 175.755 176.094 0.187 0.000 1.168 397 V CA -0.720 61.660 62.300 0.133 0.000 1.015 397 V CB 1.942 33.848 31.823 0.139 0.000 1.050 397 V HN 0.657 nan 8.190 nan 0.000 0.433 398 T N -0.552 114.095 114.554 0.156 0.000 2.831 398 T HA 0.960 5.292 4.350 -0.031 0.000 0.287 398 T C -0.701 174.136 174.700 0.229 0.000 1.070 398 T CA -0.087 62.037 62.100 0.039 0.000 1.010 398 T CB 2.163 70.930 68.868 -0.169 0.000 1.264 398 T HN 1.863 nan 8.240 nan 0.000 0.532 399 W N -1.699 119.549 121.300 -0.085 0.000 2.955 399 W HA 0.703 5.345 4.660 -0.031 0.000 0.428 399 W C -0.569 175.886 176.519 -0.107 0.000 1.041 399 W CA -1.245 56.016 57.345 -0.140 0.000 1.220 399 W CB 0.034 29.425 29.460 -0.114 0.000 1.459 399 W HN 0.877 nan 8.180 nan 0.000 0.618 400 H N 0.000 119.186 119.070 0.194 0.000 2.539 400 H HA 0.000 4.537 4.556 -0.031 0.000 0.296 400 H CA 0.000 56.082 56.048 0.056 0.000 1.023 400 H CB 0.000 29.827 29.762 0.109 0.000 1.292 400 H HN 0.000 nan 8.280 nan 0.000 0.496