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 2eg5_1_E DATA FIRST_RESID 14 DATA SEQUENCE GDTSYAKNSA YNQLVLAKVK PVLEQCVREL LRANLPNINK CIKVADLGCA DATA SEQUENCE SGPNTLLTVR DIVQSIDKVG QXXXXXLERP TIQIFLNDLF PNDFNSVFKL DATA SEQUENCE LPSFYRKLEK ENGRKIGSCL IGAMPGSFYS RLFPEESMHF LHSCYCLQWL DATA SEQUENCE SQVPSGLVTE LXIGTNKGSI YSSKASRLPV QKAYLDQFTK DFTTFLRIHS DATA SEQUENCE EELFSHGRML LTCICKGVEL DARNAIDLLE MAINDLVVEG HLEEEKLDSF DATA SEQUENCE NLPVYIPSAE EVKCIVEEEG SFEILYLETF KVLYDAGFSI DXXHIKAEYV DATA SEQUENCE ASSVRAVYEP ILASHFGEAI IPDIFHRFAK HAAKVLPLGK GFYNNLIISL DATA SEQUENCE AKKP 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 14 G C 0.000 174.895 174.900 -0.008 0.000 0.946 14 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 15 D N -1.133 119.262 120.400 -0.008 0.000 2.178 15 D HA 0.029 4.668 4.640 -0.001 0.000 0.202 15 D C 1.824 178.111 176.300 -0.022 0.000 0.974 15 D CA 2.271 56.264 54.000 -0.012 0.000 0.841 15 D CB 0.084 40.880 40.800 -0.007 0.000 0.953 15 D HN 0.602 nan 8.370 nan 0.000 0.478 16 T N -0.406 114.133 114.554 -0.025 0.000 3.054 16 T HA 0.252 4.601 4.350 -0.001 0.000 0.255 16 T C 1.000 175.679 174.700 -0.035 0.000 1.035 16 T CA 0.749 62.823 62.100 -0.043 0.000 0.941 16 T CB -0.355 68.487 68.868 -0.043 0.000 1.026 16 T HN 0.536 nan 8.240 nan 0.000 0.533 17 S N -0.103 115.588 115.700 -0.014 0.000 2.589 17 S HA 0.170 4.639 4.470 -0.001 0.000 0.265 17 S C 0.879 175.499 174.600 0.034 0.000 1.342 17 S CA -0.586 57.623 58.200 0.015 0.000 1.005 17 S CB 0.356 63.565 63.200 0.016 0.000 0.909 17 S HN 0.358 nan 8.310 nan 0.000 0.555 18 Y N 1.885 122.152 120.300 -0.054 0.000 2.242 18 Y HA -0.011 4.538 4.550 -0.001 0.000 0.291 18 Y C 2.508 178.387 175.900 -0.035 0.000 1.137 18 Y CA 1.760 59.831 58.100 -0.047 0.000 1.181 18 Y CB -1.011 37.417 38.460 -0.054 0.000 0.989 18 Y HN 0.851 nan 8.280 nan 0.000 0.527 19 A N 0.283 123.131 122.820 0.047 0.000 1.908 19 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 19 A C 2.065 179.601 177.584 -0.081 0.000 1.181 19 A CA 2.022 54.049 52.037 -0.017 0.000 0.627 19 A CB -0.469 18.543 19.000 0.019 0.000 0.818 19 A HN 0.499 nan 8.150 nan 0.000 0.445 20 K N -0.688 119.672 120.400 -0.068 0.000 2.404 20 K HA 0.127 4.446 4.320 -0.001 0.000 0.194 20 K C -0.041 176.505 176.600 -0.090 0.000 1.023 20 K CA 0.005 56.253 56.287 -0.066 0.000 1.094 20 K CB 0.210 32.687 32.500 -0.038 0.000 0.841 20 K HN 0.328 nan 8.250 nan 0.000 0.523 21 N N 0.646 119.258 118.700 -0.147 0.000 2.365 21 N HA 0.122 4.861 4.740 -0.001 0.000 0.257 21 N C -0.627 174.738 175.510 -0.243 0.000 1.287 21 N CA 0.041 52.999 53.050 -0.152 0.000 0.882 21 N CB 1.169 39.583 38.487 -0.122 0.000 1.250 21 N HN -0.052 nan 8.380 nan 0.000 0.507 22 S N -0.078 115.445 115.700 -0.294 0.000 2.495 22 S HA 0.668 5.137 4.470 -0.001 0.000 0.273 22 S C 1.236 175.783 174.600 -0.089 0.000 1.156 22 S CA 0.345 58.386 58.200 -0.264 0.000 1.032 22 S CB 1.328 64.329 63.200 -0.331 0.000 1.160 22 S HN 0.372 nan 8.310 nan 0.000 0.489 23 A N -0.949 121.839 122.820 -0.054 0.000 3.612 23 A HA -0.188 4.131 4.320 -0.001 0.000 0.226 23 A C 1.089 178.663 177.584 -0.016 0.000 0.966 23 A CA 1.115 53.134 52.037 -0.031 0.000 1.801 23 A CB -2.329 16.663 19.000 -0.014 0.000 0.830 23 A HN 0.928 nan 8.150 nan 0.000 0.752 24 Y N 1.715 121.954 120.300 -0.100 0.000 2.314 24 Y HA 0.080 4.629 4.550 -0.001 0.000 0.294 24 Y C 1.687 177.548 175.900 -0.065 0.000 1.119 24 Y CA 2.186 60.241 58.100 -0.075 0.000 1.179 24 Y CB -0.436 38.021 38.460 -0.004 0.000 1.025 24 Y HN 0.481 nan 8.280 nan 0.000 0.541 25 N N 0.186 118.925 118.700 0.065 0.000 2.289 25 N HA -0.170 4.569 4.740 -0.001 0.000 0.184 25 N C 1.631 177.070 175.510 -0.119 0.000 1.016 25 N CA 1.323 54.329 53.050 -0.074 0.000 0.872 25 N CB -0.168 38.310 38.487 -0.016 0.000 0.973 25 N HN 0.512 nan 8.380 nan 0.000 0.433 26 Q N 0.076 119.818 119.800 -0.097 0.000 2.224 26 Q HA 0.005 4.345 4.340 -0.001 0.000 0.203 26 Q C 1.714 177.645 176.000 -0.115 0.000 0.970 26 Q CA 0.718 56.471 55.803 -0.084 0.000 0.865 26 Q CB 0.076 28.775 28.738 -0.064 0.000 0.922 26 Q HN 0.457 nan 8.270 nan 0.000 0.445 27 L N -0.705 120.410 121.223 -0.180 0.000 2.072 27 L HA -0.138 4.201 4.340 -0.001 0.000 0.205 27 L C 2.264 179.027 176.870 -0.178 0.000 1.079 27 L CA 0.525 55.248 54.840 -0.195 0.000 0.752 27 L CB -0.422 41.482 42.059 -0.259 0.000 0.906 27 L HN 0.051 nan 8.230 nan 0.000 0.436 28 V N 0.444 120.234 119.914 -0.207 0.000 2.255 28 V HA -0.313 3.806 4.120 -0.001 0.000 0.247 28 V C 2.451 178.527 176.094 -0.030 0.000 1.051 28 V CA 1.891 64.164 62.300 -0.045 0.000 1.018 28 V CB -0.528 31.208 31.823 -0.146 0.000 0.641 28 V HN 0.341 nan 8.190 nan 0.000 0.445 29 L N 0.201 121.398 121.223 -0.044 0.000 2.042 29 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 29 L C 2.787 179.634 176.870 -0.039 0.000 1.076 29 L CA 1.632 56.471 54.840 -0.002 0.000 0.749 29 L CB -1.022 41.042 42.059 0.008 0.000 0.893 29 L HN 0.392 nan 8.230 nan 0.000 0.432 30 A N -0.031 122.743 122.820 -0.077 0.000 1.948 30 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 30 A C 2.390 179.890 177.584 -0.141 0.000 1.177 30 A CA 1.675 53.655 52.037 -0.095 0.000 0.636 30 A CB -0.335 18.605 19.000 -0.100 0.000 0.815 30 A HN 0.274 nan 8.150 nan 0.000 0.449 31 K N -0.486 119.779 120.400 -0.225 0.000 2.103 31 K HA -0.018 4.301 4.320 -0.001 0.000 0.204 31 K C 1.981 178.412 176.600 -0.283 0.000 1.052 31 K CA 1.242 57.289 56.287 -0.400 0.000 0.945 31 K CB -0.499 31.428 32.500 -0.956 0.000 0.722 31 K HN 0.380 nan 8.250 nan 0.000 0.443 32 V N 1.941 121.776 119.914 -0.131 0.000 2.407 32 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 32 V C 2.494 178.594 176.094 0.010 0.000 1.055 32 V CA 1.588 63.899 62.300 0.019 0.000 1.049 32 V CB -0.454 31.457 31.823 0.148 0.000 0.662 32 V HN 0.350 nan 8.190 nan 0.000 0.455 33 K N 0.473 120.862 120.400 -0.019 0.000 2.034 33 K HA -0.209 4.110 4.320 -0.001 0.000 0.214 33 K C -0.039 176.538 176.600 -0.039 0.000 1.051 33 K CA 2.303 58.578 56.287 -0.019 0.000 0.931 33 K CB -1.184 31.296 32.500 -0.034 0.000 0.715 33 K HN 0.443 nan 8.250 nan 0.000 0.446 34 P HA -0.120 nan 4.420 nan 0.000 0.217 34 P C 1.527 178.760 177.300 -0.112 0.000 1.150 34 P CA 1.141 64.190 63.100 -0.084 0.000 0.832 34 P CB -0.064 31.581 31.700 -0.091 0.000 0.787 35 V N 0.570 120.413 119.914 -0.119 0.000 2.295 35 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 35 V C 2.698 178.758 176.094 -0.056 0.000 1.049 35 V CA 1.766 63.971 62.300 -0.159 0.000 1.024 35 V CB -1.528 30.246 31.823 -0.083 0.000 0.648 35 V HN 0.033 nan 8.190 nan 0.000 0.447 36 L N 0.528 121.764 121.223 0.021 0.000 2.012 36 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 36 L C 2.378 179.221 176.870 -0.046 0.000 1.073 36 L CA 2.079 56.954 54.840 0.058 0.000 0.748 36 L CB -0.773 41.348 42.059 0.104 0.000 0.891 36 L HN 0.388 nan 8.230 nan 0.000 0.431 37 E N -1.081 119.082 120.200 -0.063 0.000 2.051 37 E HA -0.295 4.055 4.350 -0.001 0.000 0.192 37 E C 2.143 178.687 176.600 -0.093 0.000 0.991 37 E CA 1.505 57.855 56.400 -0.083 0.000 0.799 37 E CB -0.271 29.387 29.700 -0.071 0.000 0.748 37 E HN 0.620 nan 8.360 nan 0.000 0.449 38 Q N 0.496 120.238 119.800 -0.097 0.000 2.079 38 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 38 Q C 2.253 178.205 176.000 -0.078 0.000 0.974 38 Q CA 1.609 57.354 55.803 -0.096 0.000 0.840 38 Q CB -0.932 27.726 28.738 -0.133 0.000 0.898 38 Q HN 0.635 nan 8.270 nan 0.000 0.430 39 C N 0.413 119.672 119.300 -0.068 0.000 2.413 39 C HA -0.107 4.352 4.460 -0.001 0.000 0.276 39 C C 2.735 177.665 174.990 -0.099 0.000 1.236 39 C CA 1.716 60.720 59.018 -0.024 0.000 1.735 39 C CB -1.367 26.418 27.740 0.075 0.000 2.031 39 C HN 0.768 nan 8.230 nan 0.000 0.474 40 V N 0.497 120.288 119.914 -0.205 0.000 2.719 40 V HA -0.029 4.091 4.120 -0.001 0.000 0.252 40 V C 2.562 178.565 176.094 -0.152 0.000 1.065 40 V CA 2.129 64.264 62.300 -0.275 0.000 1.086 40 V CB -1.086 30.508 31.823 -0.382 0.000 0.700 40 V HN 0.646 nan 8.190 nan 0.000 0.467 41 R N 0.965 121.398 120.500 -0.112 0.000 2.080 41 R HA -0.207 4.132 4.340 -0.001 0.000 0.236 41 R C 2.326 178.591 176.300 -0.059 0.000 1.137 41 R CA 2.476 58.528 56.100 -0.079 0.000 0.943 41 R CB -0.479 29.781 30.300 -0.067 0.000 0.846 41 R HN 0.693 nan 8.270 nan 0.000 0.431 42 E N 0.641 120.816 120.200 -0.042 0.000 2.153 42 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 42 E C 2.030 178.626 176.600 -0.008 0.000 0.988 42 E CA 0.948 57.339 56.400 -0.015 0.000 0.811 42 E CB -0.150 29.557 29.700 0.012 0.000 0.746 42 E HN 0.372 nan 8.360 nan 0.000 0.466 43 L N 0.856 122.068 121.223 -0.017 0.000 2.093 43 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 43 L C 2.042 178.895 176.870 -0.029 0.000 1.085 43 L CA 1.320 56.162 54.840 0.004 0.000 0.755 43 L CB -0.144 41.903 42.059 -0.020 0.000 0.904 43 L HN 0.228 nan 8.230 nan 0.000 0.435 44 L N -0.061 121.123 121.223 -0.065 0.000 2.240 44 L HA -0.129 4.210 4.340 -0.001 0.000 0.211 44 L C 2.643 179.473 176.870 -0.067 0.000 1.106 44 L CA 0.851 55.643 54.840 -0.080 0.000 0.793 44 L CB -0.337 41.668 42.059 -0.090 0.000 0.927 44 L HN 0.379 nan 8.230 nan 0.000 0.446 45 R N 0.110 120.578 120.500 -0.054 0.000 2.276 45 R HA 0.172 4.511 4.340 -0.001 0.000 0.196 45 R C 1.952 178.219 176.300 -0.055 0.000 0.961 45 R CA 0.740 56.810 56.100 -0.051 0.000 1.024 45 R CB -0.298 29.977 30.300 -0.043 0.000 0.940 45 R HN 0.096 nan 8.270 nan 0.000 0.480 46 A N 1.519 124.309 122.820 -0.051 0.000 2.119 46 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 46 A C 0.111 177.646 177.584 -0.082 0.000 1.153 46 A CA 0.171 52.163 52.037 -0.075 0.000 0.692 46 A CB -0.380 18.601 19.000 -0.033 0.000 0.799 46 A HN 0.480 nan 8.150 nan 0.000 0.458 47 N N -0.105 118.557 118.700 -0.064 0.000 2.586 47 N HA -0.125 4.614 4.740 -0.001 0.000 0.282 47 N C -0.320 175.157 175.510 -0.054 0.000 1.171 47 N CA 0.767 53.776 53.050 -0.068 0.000 0.733 47 N CB -1.183 37.265 38.487 -0.066 0.000 0.910 47 N HN 0.543 nan 8.380 nan 0.000 0.548 48 L N 0.945 122.140 121.223 -0.045 0.000 2.490 48 L HA 0.449 4.788 4.340 -0.001 0.000 0.245 48 L C -1.384 175.395 176.870 -0.150 0.000 1.185 48 L CA -1.733 53.087 54.840 -0.034 0.000 0.813 48 L CB -0.141 41.985 42.059 0.111 0.000 1.233 48 L HN 0.104 nan 8.230 nan 0.000 0.489 49 P HA 0.062 nan 4.420 nan 0.000 0.266 49 P C -0.167 176.996 177.300 -0.228 0.000 1.215 49 P CA 0.410 63.309 63.100 -0.335 0.000 0.763 49 P CB 0.243 31.588 31.700 -0.590 0.000 0.806 50 N N 2.115 120.741 118.700 -0.122 0.000 2.776 50 N HA -0.212 4.527 4.740 -0.001 0.000 0.250 50 N C 0.408 175.866 175.510 -0.086 0.000 1.112 50 N CA 0.500 53.514 53.050 -0.060 0.000 0.733 50 N CB -1.700 36.786 38.487 -0.001 0.000 1.097 50 N HN 0.446 nan 8.380 nan 0.000 0.558 51 I N -0.302 120.155 120.570 -0.189 0.000 2.546 51 I HA -0.071 4.098 4.170 -0.001 0.000 0.255 51 I C 1.287 177.286 176.117 -0.198 0.000 1.163 51 I CA 0.863 61.957 61.300 -0.343 0.000 1.457 51 I CB -0.034 37.722 38.000 -0.406 0.000 1.092 51 I HN 0.247 nan 8.210 nan 0.000 0.434 52 N N 0.751 119.376 118.700 -0.125 0.000 2.467 52 N HA -0.070 4.669 4.740 -0.001 0.000 0.184 52 N C 1.312 176.785 175.510 -0.061 0.000 1.106 52 N CA 0.636 53.634 53.050 -0.086 0.000 0.892 52 N CB 0.192 38.638 38.487 -0.069 0.000 0.969 52 N HN 0.366 nan 8.380 nan 0.000 0.454 53 K N -0.080 120.288 120.400 -0.052 0.000 2.157 53 K HA 0.168 4.487 4.320 -0.001 0.000 0.207 53 K C 0.587 177.180 176.600 -0.013 0.000 1.030 53 K CA 0.385 56.656 56.287 -0.025 0.000 0.965 53 K CB -0.032 32.462 32.500 -0.011 0.000 0.877 53 K HN 0.008 nan 8.250 nan 0.000 0.460 54 C N 1.282 120.586 119.300 0.007 0.000 2.431 54 C HA 0.642 5.101 4.460 -0.001 0.000 0.321 54 C C -0.917 174.113 174.990 0.066 0.000 1.202 54 C CA -1.338 57.706 59.018 0.043 0.000 1.398 54 C CB -0.255 27.536 27.740 0.085 0.000 2.047 54 C HN 0.537 nan 8.230 nan 0.000 0.465 55 I N 5.909 126.504 120.570 0.042 0.000 2.336 55 I HA 0.498 4.667 4.170 -0.001 0.000 0.292 55 I C -0.587 175.695 176.117 0.274 0.000 0.991 55 I CA -0.071 61.280 61.300 0.085 0.000 1.227 55 I CB 0.637 38.610 38.000 -0.045 0.000 1.366 55 I HN 0.663 nan 8.210 nan 0.000 0.466 56 K N 6.891 127.639 120.400 0.581 0.000 2.265 56 K HA 0.646 4.965 4.320 -0.001 0.000 0.267 56 K C -1.393 175.378 176.600 0.284 0.000 0.994 56 K CA -0.686 55.804 56.287 0.338 0.000 0.860 56 K CB 2.287 34.943 32.500 0.261 0.000 1.099 56 K HN 0.418 nan 8.250 nan 0.000 0.448 57 V N 1.438 121.477 119.914 0.207 0.000 2.925 57 V HA 0.732 4.852 4.120 -0.001 0.000 0.311 57 V C -1.000 175.192 176.094 0.163 0.000 1.104 57 V CA -0.927 61.507 62.300 0.222 0.000 0.954 57 V CB 1.967 33.954 31.823 0.273 0.000 1.022 57 V HN 0.902 nan 8.190 nan 0.000 0.427 58 A N 2.081 124.956 122.820 0.092 0.000 2.414 58 A HA 0.794 5.113 4.320 -0.001 0.000 0.306 58 A C -1.437 176.234 177.584 0.145 0.000 1.054 58 A CA -0.524 51.610 52.037 0.161 0.000 0.724 58 A CB 1.739 20.817 19.000 0.129 0.000 1.267 58 A HN 0.839 nan 8.150 nan 0.000 0.418 59 D N 1.627 122.154 120.400 0.211 0.000 2.349 59 D HA 0.531 5.170 4.640 -0.001 0.000 0.232 59 D C -0.941 175.493 176.300 0.223 0.000 1.071 59 D CA -0.042 54.093 54.000 0.225 0.000 0.832 59 D CB 0.640 41.570 40.800 0.217 0.000 1.086 59 D HN 0.380 nan 8.370 nan 0.000 0.504 60 L N 3.852 125.179 121.223 0.173 0.000 2.262 60 L HA 0.609 4.948 4.340 -0.001 0.000 0.288 60 L C 1.105 178.141 176.870 0.276 0.000 1.035 60 L CA -0.751 54.214 54.840 0.208 0.000 0.820 60 L CB 1.480 43.579 42.059 0.068 0.000 1.204 60 L HN 0.776 nan 8.230 nan 0.000 0.424 61 G N 1.775 110.777 108.800 0.337 0.000 2.325 61 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.248 61 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.248 61 G C 0.712 175.696 174.900 0.141 0.000 1.108 61 G CA 0.020 45.276 45.100 0.258 0.000 0.881 61 G HN 0.947 nan 8.290 nan 0.000 0.494 62 C N -1.564 117.798 119.300 0.104 0.000 2.437 62 C HA 0.525 4.984 4.460 -0.001 0.000 0.283 62 C C 2.553 177.530 174.990 -0.021 0.000 1.424 62 C CA 0.885 59.946 59.018 0.072 0.000 1.782 62 C CB -1.420 26.375 27.740 0.092 0.000 1.833 62 C HN 2.555 nan 8.230 nan 0.000 0.532 63 A N 0.289 123.031 122.820 -0.130 0.000 5.584 63 A HA -0.245 4.074 4.320 -0.001 0.000 0.303 63 A C 1.449 178.879 177.584 -0.256 0.000 1.923 63 A CA 1.751 53.638 52.037 -0.250 0.000 0.717 63 A CB -2.208 16.640 19.000 -0.255 0.000 1.281 63 A HN 1.423 nan 8.150 nan 0.000 0.379 64 S N -2.633 112.981 115.700 -0.144 0.000 2.560 64 S HA 0.430 4.899 4.470 -0.001 0.000 0.281 64 S C 0.949 175.540 174.600 -0.013 0.000 1.075 64 S CA 1.336 59.456 58.200 -0.133 0.000 1.295 64 S CB -0.409 62.683 63.200 -0.181 0.000 1.156 64 S HN 1.971 nan 8.310 nan 0.000 0.627 65 G N 2.117 110.983 108.800 0.109 0.000 2.546 65 G HA2 0.320 4.279 3.960 -0.001 0.000 0.239 65 G HA3 0.320 4.279 3.960 -0.001 0.000 0.239 65 G C -1.493 173.417 174.900 0.018 0.000 1.476 65 G CA -0.192 44.953 45.100 0.075 0.000 1.064 65 G HN 0.241 nan 8.290 nan 0.000 0.561 66 P HA -0.076 nan 4.420 nan 0.000 0.221 66 P C 1.086 178.384 177.300 -0.003 0.000 1.150 66 P CA 1.009 64.105 63.100 -0.006 0.000 0.800 66 P CB 0.020 31.715 31.700 -0.008 0.000 0.787 67 N N -0.566 118.141 118.700 0.012 0.000 2.289 67 N HA -0.123 4.616 4.740 -0.001 0.000 0.184 67 N C 1.934 177.463 175.510 0.032 0.000 1.016 67 N CA 1.454 54.521 53.050 0.028 0.000 0.872 67 N CB -0.310 38.212 38.487 0.059 0.000 0.973 67 N HN 0.232 nan 8.380 nan 0.000 0.433 68 T N 0.769 115.335 114.554 0.020 0.000 2.737 68 T HA -0.022 4.327 4.350 -0.001 0.000 0.265 68 T C 1.714 176.370 174.700 -0.073 0.000 1.038 68 T CA 0.752 62.849 62.100 -0.004 0.000 1.144 68 T CB -0.139 68.718 68.868 -0.018 0.000 0.866 68 T HN 0.119 nan 8.240 nan 0.000 0.434 69 L N 0.410 121.547 121.223 -0.144 0.000 2.478 69 L HA 0.218 4.557 4.340 -0.001 0.000 0.223 69 L C 2.341 179.145 176.870 -0.110 0.000 1.140 69 L CA 0.285 54.935 54.840 -0.317 0.000 0.842 69 L CB -0.334 41.385 42.059 -0.568 0.000 0.953 69 L HN 0.305 nan 8.230 nan 0.000 0.452 70 L N -1.178 120.036 121.223 -0.016 0.000 2.179 70 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 70 L C 2.523 179.414 176.870 0.034 0.000 1.096 70 L CA 0.851 55.717 54.840 0.043 0.000 0.779 70 L CB -0.765 41.313 42.059 0.031 0.000 0.922 70 L HN 0.144 nan 8.230 nan 0.000 0.443 71 T N -0.127 114.433 114.554 0.010 0.000 2.674 71 T HA -0.160 4.190 4.350 -0.001 0.000 0.265 71 T C 2.059 176.745 174.700 -0.024 0.000 1.039 71 T CA 1.506 63.595 62.100 -0.018 0.000 1.150 71 T CB -0.242 68.622 68.868 -0.006 0.000 0.864 71 T HN 0.035 nan 8.240 nan 0.000 0.427 72 V N 1.538 121.445 119.914 -0.012 0.000 2.282 72 V HA -0.237 3.883 4.120 -0.001 0.000 0.249 72 V C 2.600 178.785 176.094 0.152 0.000 1.057 72 V CA 2.035 64.356 62.300 0.036 0.000 1.032 72 V CB -0.662 31.121 31.823 -0.067 0.000 0.645 72 V HN 0.366 nan 8.190 nan 0.000 0.447 73 R N -0.020 120.616 120.500 0.227 0.000 2.096 73 R HA -0.224 4.115 4.340 -0.001 0.000 0.240 73 R C 2.076 178.444 176.300 0.113 0.000 1.139 73 R CA 2.293 58.553 56.100 0.266 0.000 0.952 73 R CB -0.406 30.063 30.300 0.281 0.000 0.854 73 R HN 0.521 nan 8.270 nan 0.000 0.436 74 D N 0.113 120.551 120.400 0.063 0.000 2.144 74 D HA -0.127 4.513 4.640 -0.001 0.000 0.199 74 D C 1.880 178.181 176.300 0.002 0.000 0.984 74 D CA 1.143 55.154 54.000 0.019 0.000 0.834 74 D CB -0.075 40.726 40.800 0.001 0.000 0.955 74 D HN 0.334 nan 8.370 nan 0.000 0.465 75 I N 0.154 120.727 120.570 0.005 0.000 2.202 75 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 75 I C 2.365 178.486 176.117 0.006 0.000 1.091 75 I CA 0.561 61.863 61.300 0.003 0.000 1.368 75 I CB -0.118 37.911 38.000 0.047 0.000 1.058 75 I HN -0.110 nan 8.210 nan 0.000 0.410 76 V N 0.469 120.413 119.914 0.049 0.000 2.287 76 V HA -0.338 3.782 4.120 -0.001 0.000 0.248 76 V C 2.423 178.521 176.094 0.006 0.000 1.053 76 V CA 1.939 64.266 62.300 0.045 0.000 1.027 76 V CB -0.800 31.080 31.823 0.095 0.000 0.646 76 V HN 0.478 nan 8.190 nan 0.000 0.447 77 Q N -0.325 119.479 119.800 0.006 0.000 2.084 77 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 77 Q C 2.516 178.496 176.000 -0.033 0.000 0.978 77 Q CA 1.905 57.700 55.803 -0.015 0.000 0.844 77 Q CB -0.293 28.439 28.738 -0.010 0.000 0.898 77 Q HN 0.596 nan 8.270 nan 0.000 0.426 78 S N 0.715 116.389 115.700 -0.042 0.000 2.383 78 S HA -0.145 4.324 4.470 -0.001 0.000 0.229 78 S C 1.892 176.441 174.600 -0.085 0.000 1.030 78 S CA 1.050 59.208 58.200 -0.070 0.000 1.002 78 S CB -0.173 62.972 63.200 -0.092 0.000 0.829 78 S HN 0.293 nan 8.310 nan 0.000 0.467 79 I N 1.257 121.778 120.570 -0.081 0.000 2.353 79 I HA -0.136 4.033 4.170 -0.001 0.000 0.248 79 I C 1.827 177.907 176.117 -0.061 0.000 1.119 79 I CA 1.000 62.251 61.300 -0.082 0.000 1.417 79 I CB -0.265 37.693 38.000 -0.069 0.000 1.078 79 I HN 0.129 nan 8.210 nan 0.000 0.421 80 D N 0.773 121.145 120.400 -0.047 0.000 2.183 80 D HA -0.152 4.487 4.640 -0.001 0.000 0.203 80 D C 2.053 178.327 176.300 -0.043 0.000 0.969 80 D CA 0.882 54.857 54.000 -0.041 0.000 0.842 80 D CB -0.126 40.653 40.800 -0.034 0.000 0.957 80 D HN 0.176 nan 8.370 nan 0.000 0.484 81 K N 0.551 120.924 120.400 -0.045 0.000 2.113 81 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 81 K C 1.866 178.439 176.600 -0.046 0.000 1.047 81 K CA 0.687 56.947 56.287 -0.044 0.000 0.928 81 K CB 0.082 32.554 32.500 -0.047 0.000 0.716 81 K HN -0.047 nan 8.250 nan 0.000 0.446 82 V N 0.734 120.616 119.914 -0.053 0.000 2.407 82 V HA -0.133 3.986 4.120 -0.001 0.000 0.248 82 V C 1.418 177.484 176.094 -0.047 0.000 1.055 82 V CA 1.480 63.748 62.300 -0.053 0.000 1.049 82 V CB -0.732 31.053 31.823 -0.064 0.000 0.662 82 V HN 0.434 nan 8.190 nan 0.000 0.455 83 G N 0.629 109.402 108.800 -0.045 0.000 2.624 83 G HA2 0.425 4.384 3.960 -0.001 0.000 0.292 83 G HA3 0.425 4.384 3.960 -0.001 0.000 0.292 83 G C -0.107 174.772 174.900 -0.035 0.000 0.777 83 G CA 0.953 46.029 45.100 -0.040 0.000 1.883 83 G HN 0.701 nan 8.290 nan 0.000 0.505 91 E N 0.863 121.046 120.200 -0.029 0.000 2.246 91 E HA 0.671 5.020 4.350 -0.001 0.000 0.266 91 E C -0.312 176.269 176.600 -0.032 0.000 0.880 91 E CA -0.637 55.745 56.400 -0.029 0.000 0.762 91 E CB 1.601 31.285 29.700 -0.026 0.000 1.180 91 E HN 0.730 nan 8.360 nan 0.000 0.416 92 R N 5.005 125.485 120.500 -0.033 0.000 2.474 92 R HA 0.010 4.350 4.340 -0.001 0.000 0.290 92 R C -1.704 174.575 176.300 -0.034 0.000 0.918 92 R CA -0.332 55.747 56.100 -0.035 0.000 1.130 92 R CB -0.329 29.951 30.300 -0.034 0.000 0.881 92 R HN 0.487 nan 8.270 nan 0.000 0.416 93 P HA -0.008 nan 4.420 nan 0.000 0.271 93 P C -0.468 176.816 177.300 -0.026 0.000 1.218 93 P CA -0.123 62.955 63.100 -0.036 0.000 0.780 93 P CB 0.619 32.289 31.700 -0.049 0.000 0.901 94 T N 2.656 117.198 114.554 -0.019 0.000 2.930 94 T HA 0.275 4.624 4.350 -0.001 0.000 0.306 94 T C 0.568 175.268 174.700 -0.001 0.000 1.045 94 T CA 0.229 62.321 62.100 -0.013 0.000 1.134 94 T CB -0.119 68.744 68.868 -0.008 0.000 0.961 94 T HN 0.219 nan 8.240 nan 0.000 0.545 95 I N 2.671 123.243 120.570 0.003 0.000 2.389 95 I HA 0.331 4.500 4.170 -0.001 0.000 0.288 95 I C 0.107 176.219 176.117 -0.007 0.000 0.999 95 I CA -0.691 60.620 61.300 0.018 0.000 1.129 95 I CB 1.727 39.747 38.000 0.033 0.000 1.288 95 I HN 0.480 nan 8.210 nan 0.000 0.444 96 Q N 7.212 126.994 119.800 -0.030 0.000 2.372 96 Q HA 0.576 4.915 4.340 -0.001 0.000 0.259 96 Q C -1.348 174.473 176.000 -0.297 0.000 0.993 96 Q CA -0.504 55.194 55.803 -0.175 0.000 0.854 96 Q CB 1.351 29.984 28.738 -0.176 0.000 1.231 96 Q HN 0.633 nan 8.270 nan 0.000 0.462 97 I N 4.252 124.629 120.570 -0.322 0.000 2.378 97 I HA 0.354 4.523 4.170 -0.001 0.000 0.291 97 I C -0.956 174.972 176.117 -0.315 0.000 0.992 97 I CA -0.823 60.352 61.300 -0.208 0.000 1.154 97 I CB 1.033 39.031 38.000 -0.004 0.000 1.315 97 I HN 0.532 nan 8.210 nan 0.000 0.448 98 F N 6.154 126.187 119.950 0.138 0.000 2.411 98 F HA 0.464 4.990 4.527 -0.001 0.000 0.352 98 F C -0.021 175.919 175.800 0.233 0.000 1.123 98 F CA -0.644 57.484 58.000 0.212 0.000 1.044 98 F CB 1.090 40.292 39.000 0.337 0.000 1.135 98 F HN 0.151 nan 8.300 nan 0.000 0.461 99 L N 4.431 125.892 121.223 0.395 0.000 2.260 99 L HA 0.322 4.661 4.340 -0.001 0.000 0.289 99 L C 0.070 177.175 176.870 0.390 0.000 1.057 99 L CA -0.363 54.688 54.840 0.352 0.000 0.811 99 L CB 0.616 42.874 42.059 0.332 0.000 1.184 99 L HN 0.660 nan 8.230 nan 0.000 0.429 100 N N 3.186 122.085 118.700 0.332 0.000 2.399 100 N HA 0.347 5.087 4.740 -0.001 0.000 0.295 100 N C -1.576 174.076 175.510 0.237 0.000 1.048 100 N CA -0.231 52.982 53.050 0.271 0.000 0.886 100 N CB 2.326 40.937 38.487 0.207 0.000 1.185 100 N HN 0.640 nan 8.380 nan 0.000 0.487 101 D N 1.943 122.486 120.400 0.238 0.000 2.692 101 D HA 0.296 4.935 4.640 -0.001 0.000 0.290 101 D C -0.475 175.784 176.300 -0.069 0.000 1.281 101 D CA -0.430 53.578 54.000 0.014 0.000 0.804 101 D CB 1.465 42.149 40.800 -0.194 0.000 1.331 101 D HN 0.396 nan 8.370 nan 0.000 0.432 102 L N 1.362 122.459 121.223 -0.210 0.000 2.473 102 L HA 0.138 4.478 4.340 -0.001 0.000 0.268 102 L C 1.655 178.450 176.870 -0.124 0.000 1.215 102 L CA -0.446 54.241 54.840 -0.255 0.000 0.823 102 L CB 0.136 42.068 42.059 -0.211 0.000 1.099 102 L HN 0.453 nan 8.230 nan 0.000 0.483 103 F N 0.678 120.651 119.950 0.037 0.000 2.192 103 F HA -0.135 4.391 4.527 -0.001 0.000 0.301 103 F C -0.096 175.748 175.800 0.074 0.000 1.079 103 F CA 1.154 59.196 58.000 0.071 0.000 1.303 103 F CB -1.531 37.477 39.000 0.013 0.000 1.024 103 F HN 0.518 nan 8.300 nan 0.000 0.494 104 P HA 0.026 nan 4.420 nan 0.000 0.262 104 P C -0.304 176.970 177.300 -0.044 0.000 1.304 104 P CA 0.109 63.246 63.100 0.063 0.000 0.859 104 P CB -0.282 31.432 31.700 0.023 0.000 1.310 105 N N 1.718 120.339 118.700 -0.131 0.000 2.329 105 N HA -0.083 4.657 4.740 -0.001 0.000 0.237 105 N C -0.030 175.268 175.510 -0.353 0.000 1.258 105 N CA 0.445 53.267 53.050 -0.379 0.000 0.866 105 N CB -0.014 38.026 38.487 -0.745 0.000 1.102 105 N HN -0.183 nan 8.380 nan 0.000 0.440 106 D N 2.821 123.004 120.400 -0.362 0.000 2.470 106 D HA 0.076 4.716 4.640 -0.001 0.000 0.226 106 D C 0.262 176.335 176.300 -0.379 0.000 1.196 106 D CA -0.035 53.810 54.000 -0.258 0.000 0.979 106 D CB -0.599 40.104 40.800 -0.162 0.000 1.059 106 D HN 0.433 nan 8.370 nan 0.000 0.515 107 F N 1.591 121.362 119.950 -0.298 0.000 2.293 107 F HA -0.052 4.474 4.527 -0.001 0.000 0.297 107 F C 2.103 177.500 175.800 -0.671 0.000 1.089 107 F CA 0.243 57.883 58.000 -0.599 0.000 1.377 107 F CB -0.245 38.313 39.000 -0.736 0.000 1.051 107 F HN 0.247 nan 8.300 nan 0.000 0.511 108 N N 0.227 118.830 118.700 -0.162 0.000 2.094 108 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 108 N C 2.119 177.630 175.510 0.002 0.000 1.023 108 N CA 1.907 54.942 53.050 -0.025 0.000 0.857 108 N CB -0.774 37.732 38.487 0.031 0.000 1.013 108 N HN 0.320 nan 8.380 nan 0.000 0.426 109 S N -0.499 115.170 115.700 -0.051 0.000 2.406 109 S HA -0.003 4.467 4.470 -0.001 0.000 0.228 109 S C 2.103 176.693 174.600 -0.017 0.000 1.020 109 S CA 0.721 58.907 58.200 -0.023 0.000 0.965 109 S CB -0.557 62.620 63.200 -0.039 0.000 0.798 109 S HN 0.046 nan 8.310 nan 0.000 0.488 110 V N 1.243 121.114 119.914 -0.072 0.000 2.307 110 V HA -0.086 4.033 4.120 -0.001 0.000 0.245 110 V C 2.384 178.562 176.094 0.140 0.000 1.045 110 V CA 1.694 63.977 62.300 -0.028 0.000 1.024 110 V CB -1.051 30.718 31.823 -0.090 0.000 0.651 110 V HN 0.399 nan 8.190 nan 0.000 0.449 111 F N 0.837 120.807 119.950 0.034 0.000 2.126 111 F HA -0.155 4.371 4.527 -0.001 0.000 0.299 111 F C 2.336 178.144 175.800 0.013 0.000 1.096 111 F CA 1.355 59.373 58.000 0.030 0.000 1.255 111 F CB -1.022 38.019 39.000 0.068 0.000 0.997 111 F HN 0.141 nan 8.300 nan 0.000 0.479 112 K N 0.024 120.552 120.400 0.213 0.000 2.211 112 K HA -0.074 4.245 4.320 -0.001 0.000 0.203 112 K C 1.889 178.539 176.600 0.083 0.000 1.050 112 K CA 0.632 56.993 56.287 0.125 0.000 0.945 112 K CB -0.243 32.313 32.500 0.094 0.000 0.732 112 K HN 0.246 nan 8.250 nan 0.000 0.451 113 L N 0.641 121.905 121.223 0.068 0.000 2.552 113 L HA -0.039 4.301 4.340 -0.001 0.000 0.227 113 L C 1.751 178.638 176.870 0.027 0.000 1.146 113 L CA 0.194 55.060 54.840 0.043 0.000 0.858 113 L CB -0.199 41.869 42.059 0.016 0.000 0.969 113 L HN 0.171 nan 8.230 nan 0.000 0.451 114 L N 0.242 121.460 121.223 -0.009 0.000 2.017 114 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 114 L C -0.072 176.729 176.870 -0.115 0.000 1.073 114 L CA 1.495 56.236 54.840 -0.165 0.000 0.745 114 L CB -1.590 40.326 42.059 -0.239 0.000 0.894 114 L HN 0.217 nan 8.230 nan 0.000 0.432 115 P HA -0.192 nan 4.420 nan 0.000 0.216 115 P C 1.760 179.134 177.300 0.123 0.000 1.153 115 P CA 2.029 65.208 63.100 0.132 0.000 0.858 115 P CB -0.044 31.719 31.700 0.105 0.000 0.789 116 S N -2.056 113.700 115.700 0.094 0.000 2.425 116 S HA -0.095 4.374 4.470 -0.001 0.000 0.225 116 S C 1.872 176.528 174.600 0.093 0.000 1.024 116 S CA 0.247 58.498 58.200 0.085 0.000 0.951 116 S CB -1.675 61.568 63.200 0.071 0.000 0.796 116 S HN 0.026 nan 8.310 nan 0.000 0.498 117 F N 1.982 121.903 119.950 -0.050 0.000 2.126 117 F HA -0.071 4.455 4.527 -0.001 0.000 0.299 117 F C 1.983 177.782 175.800 -0.000 0.000 1.096 117 F CA 1.224 59.182 58.000 -0.071 0.000 1.255 117 F CB -0.501 38.397 39.000 -0.169 0.000 0.997 117 F HN 0.106 nan 8.300 nan 0.000 0.479 118 Y N 0.449 120.751 120.300 0.003 0.000 2.314 118 Y HA -0.047 4.502 4.550 -0.001 0.000 0.293 118 Y C 2.587 178.407 175.900 -0.133 0.000 1.129 118 Y CA 1.066 59.109 58.100 -0.095 0.000 1.201 118 Y CB -0.853 37.625 38.460 0.031 0.000 0.999 118 Y HN 0.023 nan 8.280 nan 0.000 0.541 119 R N -0.317 120.231 120.500 0.079 0.000 2.075 119 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 119 R C 2.510 178.782 176.300 -0.047 0.000 1.126 119 R CA 1.392 57.503 56.100 0.018 0.000 0.963 119 R CB -0.253 30.066 30.300 0.032 0.000 0.858 119 R HN 0.007 nan 8.270 nan 0.000 0.435 120 K N 0.684 121.028 120.400 -0.094 0.000 2.020 120 K HA -0.146 4.173 4.320 -0.001 0.000 0.212 120 K C 2.118 178.609 176.600 -0.181 0.000 1.050 120 K CA 1.325 57.530 56.287 -0.136 0.000 0.929 120 K CB -0.746 31.655 32.500 -0.165 0.000 0.714 120 K HN 0.071 nan 8.250 nan 0.000 0.443 121 L N 1.124 122.172 121.223 -0.292 0.000 2.043 121 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 121 L C 2.519 179.319 176.870 -0.117 0.000 1.075 121 L CA 1.949 56.651 54.840 -0.230 0.000 0.752 121 L CB -0.750 41.158 42.059 -0.251 0.000 0.891 121 L HN 0.418 nan 8.230 nan 0.000 0.432 122 E N -0.909 119.240 120.200 -0.085 0.000 2.047 122 E HA -0.268 4.082 4.350 -0.001 0.000 0.191 122 E C 2.243 178.812 176.600 -0.052 0.000 0.987 122 E CA 1.297 57.663 56.400 -0.057 0.000 0.799 122 E CB 0.064 29.740 29.700 -0.041 0.000 0.752 122 E HN 0.370 nan 8.360 nan 0.000 0.449 123 K N 0.431 120.800 120.400 -0.052 0.000 1.984 123 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 123 K C 1.786 178.360 176.600 -0.045 0.000 1.046 123 K CA 1.727 57.989 56.287 -0.042 0.000 0.934 123 K CB 0.113 32.591 32.500 -0.037 0.000 0.717 123 K HN 0.010 nan 8.250 nan 0.000 0.438 124 E N -0.803 119.363 120.200 -0.057 0.000 2.400 124 E HA -0.004 4.346 4.350 -0.001 0.000 0.195 124 E C 0.715 177.284 176.600 -0.052 0.000 1.012 124 E CA 0.470 56.839 56.400 -0.051 0.000 0.875 124 E CB 0.372 30.040 29.700 -0.054 0.000 0.859 124 E HN 0.289 nan 8.360 nan 0.000 0.498 125 N N -1.306 117.357 118.700 -0.062 0.000 2.166 125 N HA 0.109 4.848 4.740 -0.001 0.000 0.213 125 N C 0.574 176.055 175.510 -0.048 0.000 1.222 125 N CA 0.600 53.616 53.050 -0.057 0.000 0.900 125 N CB 1.773 40.217 38.487 -0.071 0.000 1.055 125 N HN 0.138 nan 8.380 nan 0.000 0.515 126 G N 1.075 109.846 108.800 -0.047 0.000 2.162 126 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 126 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 126 G C 0.198 175.072 174.900 -0.043 0.000 0.976 126 G CA 0.169 45.244 45.100 -0.041 0.000 0.655 126 G HN 0.359 nan 8.290 nan 0.000 0.533 127 R N 0.736 121.206 120.500 -0.050 0.000 2.196 127 R HA 0.473 4.812 4.340 -0.001 0.000 0.340 127 R C 0.682 176.949 176.300 -0.056 0.000 1.043 127 R CA -0.623 55.448 56.100 -0.049 0.000 0.883 127 R CB 0.338 30.611 30.300 -0.046 0.000 1.078 127 R HN 0.338 nan 8.270 nan 0.000 0.462 128 K N 3.892 124.259 120.400 -0.055 0.000 2.414 128 K HA 0.057 4.377 4.320 -0.001 0.000 0.272 128 K C -0.175 176.370 176.600 -0.092 0.000 0.993 128 K CA -0.028 56.221 56.287 -0.063 0.000 0.964 128 K CB 0.356 32.823 32.500 -0.054 0.000 0.925 128 K HN 0.405 nan 8.250 nan 0.000 0.487 129 I N 2.015 122.522 120.570 -0.105 0.000 2.648 129 I HA 0.125 4.294 4.170 -0.001 0.000 0.284 129 I C 1.414 177.415 176.117 -0.193 0.000 1.153 129 I CA 1.211 62.405 61.300 -0.178 0.000 1.426 129 I CB 0.304 38.218 38.000 -0.143 0.000 1.381 129 I HN 0.996 nan 8.210 nan 0.000 0.571 130 G N 3.685 112.312 108.800 -0.288 0.000 2.213 130 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.236 130 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.236 130 G C 0.903 175.714 174.900 -0.148 0.000 0.991 130 G CA 0.429 45.402 45.100 -0.211 0.000 0.629 130 G HN 0.697 nan 8.290 nan 0.000 0.517 131 S N -1.858 113.764 115.700 -0.130 0.000 2.524 131 S HA 0.394 4.863 4.470 -0.001 0.000 0.216 131 S C 0.945 175.513 174.600 -0.053 0.000 0.987 131 S CA 0.720 58.875 58.200 -0.076 0.000 0.909 131 S CB 0.490 63.655 63.200 -0.059 0.000 0.781 131 S HN 1.363 nan 8.310 nan 0.000 0.521 132 C N 2.397 121.656 119.300 -0.068 0.000 2.316 132 C HA 0.692 5.152 4.460 -0.001 0.000 0.324 132 C C -0.797 174.216 174.990 0.038 0.000 1.226 132 C CA -1.107 57.930 59.018 0.031 0.000 1.450 132 C CB -0.646 27.183 27.740 0.148 0.000 2.123 132 C HN 0.608 nan 8.230 nan 0.000 0.454 133 L N 7.842 129.079 121.223 0.023 0.000 2.301 133 L HA 0.561 4.900 4.340 -0.001 0.000 0.278 133 L C -0.290 176.588 176.870 0.012 0.000 1.022 133 L CA -0.119 54.722 54.840 0.002 0.000 0.854 133 L CB 0.722 42.744 42.059 -0.062 0.000 1.226 133 L HN 0.534 nan 8.230 nan 0.000 0.429 134 I N 2.310 122.968 120.570 0.146 0.000 2.354 134 I HA 0.745 4.915 4.170 -0.001 0.000 0.292 134 I C 0.611 176.754 176.117 0.044 0.000 0.989 134 I CA -0.243 61.112 61.300 0.092 0.000 1.188 134 I CB 1.806 39.892 38.000 0.143 0.000 1.342 134 I HN 0.619 nan 8.210 nan 0.000 0.457 135 G N 3.761 112.591 108.800 0.049 0.000 2.727 135 G HA2 0.827 4.786 3.960 -0.001 0.000 0.289 135 G HA3 0.827 4.786 3.960 -0.001 0.000 0.289 135 G C -1.938 173.148 174.900 0.311 0.000 1.418 135 G CA -0.671 44.494 45.100 0.107 0.000 0.818 135 G HN 0.732 nan 8.290 nan 0.000 0.486 136 A N -0.564 122.469 122.820 0.355 0.000 2.365 136 A HA 0.773 5.092 4.320 -0.001 0.000 0.318 136 A C -0.815 176.855 177.584 0.144 0.000 1.091 136 A CA -0.701 51.477 52.037 0.235 0.000 0.763 136 A CB 1.878 20.837 19.000 -0.069 0.000 1.248 136 A HN 0.913 nan 8.150 nan 0.000 0.442 137 M N 4.209 123.865 119.600 0.094 0.000 1.987 137 M HA 0.395 4.874 4.480 -0.001 0.000 0.298 137 M C -2.735 173.457 176.300 -0.181 0.000 0.892 137 M CA -2.437 52.829 55.300 -0.057 0.000 0.885 137 M CB 1.537 34.075 32.600 -0.103 0.000 1.469 137 M HN 0.419 nan 8.290 nan 0.000 0.389 138 P HA 0.745 nan 4.420 nan 0.000 0.276 138 P C -0.138 176.759 177.300 -0.672 0.000 1.244 138 P CA 0.183 63.031 63.100 -0.419 0.000 0.801 138 P CB 1.294 32.718 31.700 -0.459 0.000 1.006 139 G N -0.346 107.898 108.800 -0.926 0.000 2.334 139 G HA2 0.070 4.029 3.960 -0.001 0.000 0.566 139 G HA3 0.070 4.029 3.960 -0.001 0.000 0.566 139 G C -0.813 173.841 174.900 -0.408 0.000 1.413 139 G CA -0.568 43.993 45.100 -0.899 0.000 0.993 139 G HN 0.546 nan 8.290 nan 0.000 0.642 140 S N -0.525 115.037 115.700 -0.231 0.000 2.546 140 S HA 0.346 4.815 4.470 -0.001 0.000 0.290 140 S C 1.551 176.080 174.600 -0.119 0.000 1.290 140 S CA 0.531 58.607 58.200 -0.206 0.000 1.069 140 S CB -0.206 62.981 63.200 -0.023 0.000 0.846 140 S HN 1.624 nan 8.310 nan 0.000 0.495 141 F N 4.299 124.208 119.950 -0.069 0.000 2.802 141 F HA 0.259 4.786 4.527 -0.001 0.000 0.300 141 F C 0.435 176.263 175.800 0.048 0.000 1.168 141 F CA -0.453 57.571 58.000 0.041 0.000 1.433 141 F CB -1.198 37.873 39.000 0.119 0.000 1.115 141 F HN 0.571 nan 8.300 nan 0.000 0.582 142 Y N 1.018 121.586 120.300 0.446 0.000 2.466 142 Y HA 0.268 4.818 4.550 -0.001 0.000 0.272 142 Y C 0.999 176.958 175.900 0.098 0.000 1.169 142 Y CA -0.518 57.769 58.100 0.311 0.000 1.285 142 Y CB -0.665 37.937 38.460 0.236 0.000 1.078 142 Y HN 0.191 nan 8.280 nan 0.000 0.523 143 S N -0.647 115.133 115.700 0.133 0.000 2.671 143 S HA 0.529 4.998 4.470 -0.001 0.000 0.299 143 S C -0.509 174.049 174.600 -0.069 0.000 1.116 143 S CA -1.303 56.912 58.200 0.025 0.000 0.912 143 S CB 1.972 65.198 63.200 0.043 0.000 1.130 143 S HN 0.228 nan 8.310 nan 0.000 0.501 144 R N 0.124 120.564 120.500 -0.099 0.000 2.522 144 R HA 0.268 4.607 4.340 -0.001 0.000 0.284 144 R C -0.093 176.099 176.300 -0.179 0.000 1.032 144 R CA 0.058 56.074 56.100 -0.139 0.000 1.049 144 R CB -0.146 30.089 30.300 -0.109 0.000 0.956 144 R HN 0.811 nan 8.270 nan 0.000 0.422 145 L N 4.249 125.297 121.223 -0.290 0.000 2.642 145 L HA 0.336 4.675 4.340 -0.001 0.000 0.233 145 L C -0.525 175.743 176.870 -1.003 0.000 1.077 145 L CA -0.141 54.284 54.840 -0.691 0.000 0.879 145 L CB 0.330 41.798 42.059 -0.985 0.000 1.151 145 L HN 0.490 nan 8.230 nan 0.000 0.495 146 F N -0.961 118.918 119.950 -0.119 0.000 2.599 146 F HA 0.539 5.065 4.527 -0.001 0.000 0.311 146 F C -2.421 173.288 175.800 -0.150 0.000 1.076 146 F CA -2.984 54.904 58.000 -0.187 0.000 0.937 146 F CB 0.410 39.275 39.000 -0.226 0.000 1.282 146 F HN -0.370 nan 8.300 nan 0.000 0.460 147 P HA 0.044 nan 4.420 nan 0.000 0.269 147 P C -0.857 176.404 177.300 -0.064 0.000 1.211 147 P CA -0.202 62.882 63.100 -0.027 0.000 0.781 147 P CB 0.382 32.063 31.700 -0.032 0.000 0.877 148 E N 1.331 121.481 120.200 -0.083 0.000 2.414 148 E HA -0.009 4.341 4.350 -0.001 0.000 0.263 148 E C -0.154 176.321 176.600 -0.209 0.000 1.000 148 E CA -0.109 56.220 56.400 -0.118 0.000 0.914 148 E CB -0.330 29.318 29.700 -0.087 0.000 0.948 148 E HN 0.383 nan 8.360 nan 0.000 0.444 149 E N 1.077 121.096 120.200 -0.303 0.000 2.210 149 E HA -0.244 4.105 4.350 -0.001 0.000 0.201 149 E C 0.051 175.981 176.600 -1.116 0.000 1.339 149 E CA 0.620 56.654 56.400 -0.610 0.000 0.699 149 E CB -1.196 28.306 29.700 -0.330 0.000 1.126 149 E HN 0.648 nan 8.360 nan 0.000 0.355 150 S N -1.677 113.503 115.700 -0.866 0.000 2.549 150 S HA 0.223 4.692 4.470 -0.001 0.000 0.225 150 S C 0.717 174.969 174.600 -0.581 0.000 1.039 150 S CA -0.497 57.298 58.200 -0.675 0.000 0.942 150 S CB 0.592 63.642 63.200 -0.249 0.000 0.881 150 S HN 0.107 nan 8.310 nan 0.000 0.503 151 M N 1.508 120.764 119.600 -0.574 0.000 2.578 151 M HA 0.466 4.945 4.480 -0.001 0.000 0.321 151 M C 0.151 176.369 176.300 -0.135 0.000 1.182 151 M CA -0.236 54.877 55.300 -0.310 0.000 0.965 151 M CB 1.089 33.504 32.600 -0.309 0.000 1.694 151 M HN 0.163 nan 8.290 nan 0.000 0.461 152 H N 0.023 119.254 119.070 0.269 0.000 2.476 152 H HA 0.269 4.824 4.556 -0.001 0.000 0.292 152 H C -0.807 174.729 175.328 0.347 0.000 1.019 152 H CA 0.549 56.798 56.048 0.336 0.000 1.330 152 H CB 0.734 30.662 29.762 0.277 0.000 1.451 152 H HN 0.433 nan 8.280 nan 0.000 0.535 153 F N 1.192 121.263 119.950 0.202 0.000 2.588 153 F HA 0.458 4.984 4.527 -0.001 0.000 0.318 153 F C -2.075 173.786 175.800 0.102 0.000 1.155 153 F CA -1.203 56.889 58.000 0.155 0.000 0.967 153 F CB 1.240 40.333 39.000 0.154 0.000 1.236 153 F HN -0.208 nan 8.300 nan 0.000 0.455 154 L N 6.197 127.083 121.223 -0.563 0.000 2.365 154 L HA 0.515 4.855 4.340 -0.001 0.000 0.273 154 L C -1.078 175.369 176.870 -0.705 0.000 1.000 154 L CA -0.845 53.696 54.840 -0.498 0.000 0.819 154 L CB 2.087 43.977 42.059 -0.282 0.000 1.284 154 L HN 0.624 nan 8.230 nan 0.000 0.418 155 H N 1.984 120.740 119.070 -0.523 0.000 2.679 155 H HA 0.568 5.123 4.556 -0.001 0.000 0.360 155 H C -1.888 173.368 175.328 -0.120 0.000 1.105 155 H CA -0.237 55.599 56.048 -0.354 0.000 1.196 155 H CB 2.370 32.008 29.762 -0.208 0.000 1.636 155 H HN 0.559 nan 8.280 nan 0.000 0.531 156 S N 3.823 119.183 115.700 -0.565 0.000 2.575 156 S HA 0.498 4.967 4.470 -0.001 0.000 0.278 156 S C -1.525 172.841 174.600 -0.389 0.000 1.139 156 S CA -0.508 57.483 58.200 -0.348 0.000 0.954 156 S CB 0.624 63.669 63.200 -0.259 0.000 1.054 156 S HN 0.713 nan 8.310 nan 0.000 0.483 157 C N 5.252 124.471 119.300 -0.135 0.000 2.481 157 C HA 0.685 5.144 4.460 -0.001 0.000 0.324 157 C C -0.824 174.324 174.990 0.263 0.000 1.170 157 C CA -0.142 58.916 59.018 0.067 0.000 1.361 157 C CB -0.561 27.272 27.740 0.155 0.000 1.977 157 C HN 1.122 nan 8.230 nan 0.000 0.459 158 Y N 3.300 123.614 120.300 0.023 0.000 3.929 158 Y HA -0.265 4.284 4.550 -0.001 0.000 0.225 158 Y C 1.456 177.439 175.900 0.139 0.000 1.200 158 Y CA 1.311 59.451 58.100 0.067 0.000 1.791 158 Y CB -1.760 36.786 38.460 0.143 0.000 1.561 158 Y HN 0.955 nan 8.280 nan 0.000 0.657 159 C N -4.766 114.641 119.300 0.179 0.000 3.480 159 C HA 0.337 4.797 4.460 -0.001 0.000 0.480 159 C C 2.102 177.318 174.990 0.378 0.000 1.410 159 C CA 0.108 59.352 59.018 0.376 0.000 2.172 159 C CB -0.676 27.335 27.740 0.453 0.000 3.162 159 C HN 0.404 nan 8.230 nan 0.000 0.635 160 L N 2.189 123.436 121.223 0.041 0.000 2.362 160 L HA -0.127 4.212 4.340 -0.001 0.000 0.219 160 L C 2.628 179.579 176.870 0.134 0.000 1.134 160 L CA 1.297 56.150 54.840 0.021 0.000 0.807 160 L CB -0.391 41.501 42.059 -0.279 0.000 0.927 160 L HN 0.435 nan 8.230 nan 0.000 0.447 161 Q N -0.805 118.971 119.800 -0.039 0.000 2.234 161 Q HA -0.183 4.156 4.340 -0.001 0.000 0.206 161 Q C 0.049 176.058 176.000 0.016 0.000 0.980 161 Q CA 1.048 56.775 55.803 -0.126 0.000 0.869 161 Q CB -0.821 27.663 28.738 -0.424 0.000 0.912 161 Q HN 0.415 nan 8.270 nan 0.000 0.436 162 W N 1.618 123.049 121.300 0.219 0.000 2.437 162 W HA 0.370 5.029 4.660 -0.002 0.000 0.312 162 W C -0.202 176.534 176.519 0.360 0.000 1.242 162 W CA -0.871 56.623 57.345 0.248 0.000 1.340 162 W CB 0.382 29.954 29.460 0.188 0.000 1.327 162 W HN 0.016 nan 8.180 nan 0.000 0.476 163 L N 2.798 124.326 121.223 0.509 0.000 2.472 163 L HA 0.049 4.388 4.340 -0.001 0.000 0.260 163 L C 1.804 178.814 176.870 0.234 0.000 1.209 163 L CA -0.104 54.923 54.840 0.311 0.000 0.817 163 L CB 0.719 42.908 42.059 0.217 0.000 1.106 163 L HN 0.583 nan 8.230 nan 0.000 0.479 164 S N 0.013 115.656 115.700 -0.096 0.000 2.447 164 S HA -0.104 4.365 4.470 -0.001 0.000 0.233 164 S C 0.342 174.956 174.600 0.024 0.000 1.006 164 S CA 0.559 58.726 58.200 -0.054 0.000 0.957 164 S CB -0.242 62.798 63.200 -0.265 0.000 0.773 164 S HN 0.750 nan 8.310 nan 0.000 0.507 165 Q N -1.234 118.577 119.800 0.018 0.000 2.702 165 Q HA 0.593 4.932 4.340 -0.001 0.000 0.289 165 Q C -1.533 174.467 176.000 -0.001 0.000 0.923 165 Q CA -1.177 54.634 55.803 0.014 0.000 0.787 165 Q CB 1.307 30.032 28.738 -0.023 0.000 1.476 165 Q HN -0.052 nan 8.270 nan 0.000 0.402 166 V N 1.866 121.769 119.914 -0.018 0.000 2.694 166 V HA 0.119 4.238 4.120 -0.001 0.000 0.306 166 V C -1.997 173.994 176.094 -0.171 0.000 1.054 166 V CA -0.577 61.670 62.300 -0.088 0.000 1.161 166 V CB -0.103 31.669 31.823 -0.084 0.000 0.916 166 V HN 0.670 nan 8.190 nan 0.000 0.490 167 P HA -0.058 nan 4.420 nan 0.000 0.261 167 P C 0.900 178.073 177.300 -0.212 0.000 1.165 167 P CA 0.676 63.575 63.100 -0.336 0.000 0.759 167 P CB 0.417 31.748 31.700 -0.614 0.000 0.772 168 S N 2.488 118.099 115.700 -0.149 0.000 2.474 168 S HA -0.095 4.374 4.470 -0.001 0.000 0.235 168 S C 2.111 176.656 174.600 -0.090 0.000 0.997 168 S CA 1.222 59.362 58.200 -0.100 0.000 0.949 168 S CB -1.205 61.948 63.200 -0.078 0.000 0.766 168 S HN 0.517 nan 8.310 nan 0.000 0.517 169 G N 1.498 110.233 108.800 -0.109 0.000 2.422 169 G HA2 0.048 4.007 3.960 -0.001 0.000 0.218 169 G HA3 0.048 4.007 3.960 -0.001 0.000 0.218 169 G C 1.276 176.130 174.900 -0.078 0.000 1.140 169 G CA 0.687 45.736 45.100 -0.085 0.000 0.775 169 G HN 0.575 nan 8.290 nan 0.000 0.545 170 L N -0.069 121.090 121.223 -0.108 0.000 2.607 170 L HA 0.283 4.622 4.340 -0.001 0.000 0.228 170 L C 1.778 178.612 176.870 -0.060 0.000 1.123 170 L CA -0.285 54.507 54.840 -0.081 0.000 0.890 170 L CB 0.658 42.652 42.059 -0.108 0.000 1.103 170 L HN 0.093 nan 8.230 nan 0.000 0.468 171 V N -1.928 117.949 119.914 -0.062 0.000 3.278 171 V HA -0.075 4.045 4.120 -0.001 0.000 0.215 171 V C 2.152 178.227 176.094 -0.032 0.000 1.287 171 V CA 1.436 63.710 62.300 -0.044 0.000 1.302 171 V CB 1.111 32.903 31.823 -0.052 0.000 1.228 171 V HN 0.380 nan 8.190 nan 0.000 0.523 172 T N -0.233 114.299 114.554 -0.037 0.000 2.894 172 T HA 0.036 4.386 4.350 -0.001 0.000 0.258 172 T C 0.724 175.409 174.700 -0.025 0.000 1.043 172 T CA 0.763 62.846 62.100 -0.028 0.000 1.141 172 T CB -0.145 68.705 68.868 -0.029 0.000 0.873 172 T HN 0.487 nan 8.240 nan 0.000 0.449 173 E N 0.406 120.588 120.200 -0.030 0.000 2.392 173 E HA 0.489 4.838 4.350 -0.001 0.000 0.256 173 E C -0.894 175.695 176.600 -0.018 0.000 1.145 173 E CA -0.292 56.094 56.400 -0.024 0.000 0.929 173 E CB 0.964 30.647 29.700 -0.028 0.000 0.998 173 E HN 0.264 nan 8.360 nan 0.000 0.442 177 G N 0.856 109.677 108.800 0.035 0.000 3.272 177 G HA2 0.280 4.240 3.960 -0.001 0.000 0.220 177 G HA3 0.280 4.240 3.960 -0.001 0.000 0.220 177 G C 0.718 175.646 174.900 0.046 0.000 1.130 177 G CA 1.262 46.392 45.100 0.050 0.000 1.657 177 G HN 1.224 nan 8.290 nan 0.000 0.557 178 T N -0.036 114.541 114.554 0.039 0.000 3.035 178 T HA -0.030 4.319 4.350 -0.001 0.000 0.259 178 T C 1.414 176.140 174.700 0.044 0.000 1.078 178 T CA 0.202 62.322 62.100 0.035 0.000 1.132 178 T CB -0.015 68.868 68.868 0.025 0.000 0.900 178 T HN 0.377 nan 8.240 nan 0.000 0.480 179 N N 2.773 121.509 118.700 0.060 0.000 2.968 179 N HA 0.062 4.801 4.740 -0.001 0.000 0.271 179 N C -0.689 174.862 175.510 0.067 0.000 1.174 179 N CA -0.116 52.974 53.050 0.067 0.000 1.096 179 N CB -0.022 38.526 38.487 0.103 0.000 1.403 179 N HN -0.045 nan 8.380 nan 0.000 0.522 180 K N 0.835 121.266 120.400 0.052 0.000 2.350 180 K HA 0.251 4.570 4.320 -0.001 0.000 0.279 180 K C 1.199 177.831 176.600 0.052 0.000 1.027 180 K CA 0.280 56.600 56.287 0.055 0.000 0.969 180 K CB 0.327 32.852 32.500 0.040 0.000 0.954 180 K HN 0.604 nan 8.250 nan 0.000 0.474 181 G N 1.694 110.536 108.800 0.069 0.000 2.175 181 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.265 181 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.265 181 G C 0.019 174.956 174.900 0.061 0.000 0.979 181 G CA 0.821 45.956 45.100 0.059 0.000 0.663 181 G HN 0.533 nan 8.290 nan 0.000 0.533 182 S N -1.132 114.618 115.700 0.083 0.000 2.677 182 S HA 0.753 5.222 4.470 -0.001 0.000 0.304 182 S C 1.064 175.753 174.600 0.148 0.000 1.108 182 S CA -0.299 57.955 58.200 0.091 0.000 0.944 182 S CB 1.824 65.052 63.200 0.046 0.000 1.127 182 S HN 0.890 nan 8.310 nan 0.000 0.511 183 I N -2.079 118.591 120.570 0.167 0.000 4.439 183 I HA 0.436 4.605 4.170 -0.001 0.000 0.331 183 I C -0.388 175.804 176.117 0.125 0.000 1.345 183 I CA -0.270 61.122 61.300 0.154 0.000 1.193 183 I CB 0.439 38.585 38.000 0.243 0.000 1.221 183 I HN 0.643 nan 8.210 nan 0.000 0.429 184 Y N 0.176 120.375 120.300 -0.167 0.000 2.905 184 Y HA 0.622 5.171 4.550 -0.002 0.000 0.322 184 Y C -0.955 174.657 175.900 -0.480 0.000 1.455 184 Y CA -2.438 55.411 58.100 -0.418 0.000 1.083 184 Y CB 0.573 38.794 38.460 -0.398 0.000 1.473 184 Y HN -0.165 nan 8.280 nan 0.000 0.449 185 S N 2.009 116.990 115.700 -1.198 0.000 2.411 185 S HA 0.567 5.036 4.470 -0.001 0.000 0.304 185 S C -0.650 173.299 174.600 -1.083 0.000 1.098 185 S CA -0.237 57.436 58.200 -0.879 0.000 1.068 185 S CB -1.088 61.753 63.200 -0.598 0.000 1.032 185 S HN 0.700 nan 8.310 nan 0.000 0.511 186 S N 4.101 119.350 115.700 -0.752 0.000 2.686 186 S HA 0.473 4.942 4.470 -0.001 0.000 0.270 186 S C 1.838 176.252 174.600 -0.310 0.000 1.194 186 S CA -0.427 57.453 58.200 -0.532 0.000 0.990 186 S CB 0.589 63.620 63.200 -0.281 0.000 1.029 186 S HN 0.809 nan 8.310 nan 0.000 0.560 187 K N 0.033 120.306 120.400 -0.212 0.000 2.211 187 K HA 0.200 4.519 4.320 -0.001 0.000 0.203 187 K C 2.009 178.544 176.600 -0.107 0.000 1.050 187 K CA 1.426 57.631 56.287 -0.137 0.000 0.945 187 K CB -1.351 31.086 32.500 -0.104 0.000 0.732 187 K HN 0.734 nan 8.250 nan 0.000 0.451 188 A N 0.872 123.624 122.820 -0.112 0.000 2.168 188 A HA 0.186 4.505 4.320 -0.001 0.000 0.215 188 A C 1.376 178.914 177.584 -0.077 0.000 1.152 188 A CA 0.614 52.602 52.037 -0.083 0.000 0.716 188 A CB -0.267 18.687 19.000 -0.076 0.000 0.794 188 A HN 0.384 nan 8.150 nan 0.000 0.465 189 S N 0.589 116.228 115.700 -0.103 0.000 2.580 189 S HA 0.312 4.781 4.470 -0.001 0.000 0.274 189 S C 0.484 175.057 174.600 -0.045 0.000 1.329 189 S CA -0.628 57.524 58.200 -0.080 0.000 1.036 189 S CB 0.504 63.631 63.200 -0.122 0.000 0.919 189 S HN 0.535 nan 8.310 nan 0.000 0.515 190 R N 1.897 122.384 120.500 -0.021 0.000 2.698 190 R HA 0.033 4.373 4.340 -0.001 0.000 0.266 190 R C 1.476 177.774 176.300 -0.003 0.000 1.026 190 R CA -0.362 55.733 56.100 -0.008 0.000 1.102 190 R CB 0.114 30.416 30.300 0.002 0.000 0.978 190 R HN 0.574 nan 8.270 nan 0.000 0.436 191 L N 3.646 124.867 121.223 -0.002 0.000 2.013 191 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 191 L C -0.719 176.157 176.870 0.010 0.000 1.073 191 L CA 2.270 57.111 54.840 0.001 0.000 0.753 191 L CB -1.379 40.680 42.059 -0.001 0.000 0.890 191 L HN 0.493 nan 8.230 nan 0.000 0.432 192 P HA -0.091 nan 4.420 nan 0.000 0.218 192 P C 2.015 179.333 177.300 0.030 0.000 1.149 192 P CA 0.827 63.935 63.100 0.013 0.000 0.817 192 P CB 0.091 31.796 31.700 0.009 0.000 0.785 193 V N 0.046 119.989 119.914 0.049 0.000 2.307 193 V HA -0.267 3.853 4.120 -0.001 0.000 0.245 193 V C 2.540 178.733 176.094 0.165 0.000 1.045 193 V CA 1.783 64.151 62.300 0.114 0.000 1.024 193 V CB -1.343 30.543 31.823 0.104 0.000 0.651 193 V HN 0.160 nan 8.190 nan 0.000 0.449 194 Q N 0.178 120.028 119.800 0.083 0.000 2.061 194 Q HA -0.290 4.050 4.340 -0.001 0.000 0.204 194 Q C 2.367 178.412 176.000 0.074 0.000 0.984 194 Q CA 1.994 57.844 55.803 0.080 0.000 0.846 194 Q CB -0.335 28.419 28.738 0.026 0.000 0.902 194 Q HN 0.628 nan 8.270 nan 0.000 0.421 195 K N 0.796 121.218 120.400 0.038 0.000 2.009 195 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 195 K C 2.141 178.733 176.600 -0.014 0.000 1.049 195 K CA 1.316 57.608 56.287 0.008 0.000 0.929 195 K CB -0.219 32.282 32.500 0.002 0.000 0.714 195 K HN 0.161 nan 8.250 nan 0.000 0.440 196 A N 0.345 123.158 122.820 -0.011 0.000 1.883 196 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 196 A C 2.036 179.537 177.584 -0.139 0.000 1.186 196 A CA 1.558 53.547 52.037 -0.079 0.000 0.624 196 A CB -0.989 17.949 19.000 -0.104 0.000 0.822 196 A HN 0.498 nan 8.150 nan 0.000 0.444 197 Y N -1.118 119.119 120.300 -0.105 0.000 2.200 197 Y HA -0.121 4.428 4.550 -0.002 0.000 0.290 197 Y C 2.260 177.880 175.900 -0.467 0.000 1.137 197 Y CA 1.501 59.498 58.100 -0.173 0.000 1.163 197 Y CB -0.313 38.131 38.460 -0.026 0.000 0.988 197 Y HN 0.339 nan 8.280 nan 0.000 0.518 198 L N 0.193 121.231 121.223 -0.308 0.000 2.046 198 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 198 L C 1.637 178.408 176.870 -0.165 0.000 1.077 198 L CA 1.907 56.504 54.840 -0.404 0.000 0.747 198 L CB -0.819 41.147 42.059 -0.155 0.000 0.896 198 L HN 0.082 nan 8.230 nan 0.000 0.432 199 D N -0.913 119.424 120.400 -0.105 0.000 2.117 199 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 199 D C 2.115 178.369 176.300 -0.076 0.000 0.987 199 D CA 1.261 55.221 54.000 -0.068 0.000 0.829 199 D CB -0.044 40.719 40.800 -0.061 0.000 0.961 199 D HN 0.391 nan 8.370 nan 0.000 0.460 200 Q N -0.367 119.369 119.800 -0.107 0.000 2.079 200 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 200 Q C 1.904 177.877 176.000 -0.044 0.000 0.974 200 Q CA 0.922 56.669 55.803 -0.094 0.000 0.840 200 Q CB -0.608 28.055 28.738 -0.125 0.000 0.898 200 Q HN 0.283 nan 8.270 nan 0.000 0.430 201 F N 0.283 120.128 119.950 -0.174 0.000 2.126 201 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 201 F C 1.928 177.746 175.800 0.030 0.000 1.096 201 F CA 2.094 60.046 58.000 -0.081 0.000 1.255 201 F CB -0.699 38.171 39.000 -0.216 0.000 0.997 201 F HN 0.062 nan 8.300 nan 0.000 0.479 202 T N 0.825 115.372 114.554 -0.011 0.000 2.746 202 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 202 T C 2.112 176.769 174.700 -0.071 0.000 1.039 202 T CA 1.450 63.538 62.100 -0.021 0.000 1.142 202 T CB -0.294 68.602 68.868 0.047 0.000 0.866 202 T HN 0.128 nan 8.240 nan 0.000 0.444 203 K N 1.041 121.398 120.400 -0.072 0.000 2.002 203 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 203 K C 1.815 178.365 176.600 -0.083 0.000 1.048 203 K CA 1.734 57.979 56.287 -0.071 0.000 0.930 203 K CB -0.433 32.021 32.500 -0.076 0.000 0.714 203 K HN 0.228 nan 8.250 nan 0.000 0.438 204 D N 0.026 120.338 120.400 -0.147 0.000 2.084 204 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 204 D C 1.750 178.110 176.300 0.100 0.000 0.990 204 D CA 0.843 54.721 54.000 -0.202 0.000 0.826 204 D CB -0.423 40.113 40.800 -0.441 0.000 0.971 204 D HN 0.149 nan 8.370 nan 0.000 0.453 205 F N 1.714 121.500 119.950 -0.274 0.000 2.186 205 F HA -0.148 4.379 4.527 -0.001 0.000 0.299 205 F C 2.283 178.093 175.800 0.016 0.000 1.090 205 F CA 1.154 59.017 58.000 -0.228 0.000 1.307 205 F CB -0.688 37.828 39.000 -0.807 0.000 1.019 205 F HN -0.124 nan 8.300 nan 0.000 0.489 206 T N -0.590 113.914 114.554 -0.082 0.000 2.708 206 T HA -0.180 4.169 4.350 -0.001 0.000 0.266 206 T C 1.939 176.630 174.700 -0.015 0.000 1.037 206 T CA 2.111 64.150 62.100 -0.102 0.000 1.146 206 T CB -0.714 68.119 68.868 -0.058 0.000 0.865 206 T HN 0.255 nan 8.240 nan 0.000 0.435 207 T N 1.941 116.526 114.554 0.052 0.000 2.635 207 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 207 T C 1.519 176.305 174.700 0.143 0.000 1.040 207 T CA 1.417 63.570 62.100 0.089 0.000 1.156 207 T CB -0.678 68.261 68.868 0.119 0.000 0.863 207 T HN 0.357 nan 8.240 nan 0.000 0.430 208 F N 1.634 121.686 119.950 0.171 0.000 2.043 208 F HA -0.186 4.340 4.527 -0.001 0.000 0.297 208 F C 2.066 177.924 175.800 0.097 0.000 1.118 208 F CA 1.493 59.618 58.000 0.208 0.000 1.202 208 F CB -0.501 38.707 39.000 0.347 0.000 0.965 208 F HN 0.055 nan 8.300 nan 0.000 0.482 209 L N -0.313 121.024 121.223 0.189 0.000 2.012 209 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 209 L C 2.614 179.562 176.870 0.130 0.000 1.073 209 L CA 1.642 56.575 54.840 0.156 0.000 0.748 209 L CB -0.704 41.362 42.059 0.012 0.000 0.891 209 L HN 0.114 nan 8.230 nan 0.000 0.431 210 R N 0.781 121.286 120.500 0.009 0.000 2.073 210 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 210 R C 2.090 178.331 176.300 -0.099 0.000 1.134 210 R CA 1.724 57.797 56.100 -0.046 0.000 0.952 210 R CB -0.664 29.605 30.300 -0.052 0.000 0.850 210 R HN 0.257 nan 8.270 nan 0.000 0.433 211 I N -0.182 120.282 120.570 -0.177 0.000 2.179 211 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 211 I C 1.813 177.721 176.117 -0.348 0.000 1.088 211 I CA 1.391 62.506 61.300 -0.308 0.000 1.357 211 I CB -0.286 37.460 38.000 -0.424 0.000 1.051 211 I HN 0.339 nan 8.210 nan 0.000 0.409 212 H N -0.422 118.563 119.070 -0.142 0.000 2.512 212 H HA 0.009 4.564 4.556 -0.001 0.000 0.279 212 H C 2.508 177.855 175.328 0.031 0.000 0.999 212 H CA 1.273 57.249 56.048 -0.120 0.000 1.283 212 H CB -0.171 29.378 29.762 -0.355 0.000 1.421 212 H HN 0.376 nan 8.280 nan 0.000 0.554 213 S N 1.109 116.900 115.700 0.151 0.000 2.359 213 S HA -0.185 4.285 4.470 -0.001 0.000 0.224 213 S C 1.865 176.410 174.600 -0.092 0.000 1.035 213 S CA 1.283 59.454 58.200 -0.050 0.000 1.018 213 S CB -0.292 62.680 63.200 -0.381 0.000 0.876 213 S HN 0.411 nan 8.310 nan 0.000 0.448 214 E N 1.279 121.422 120.200 -0.094 0.000 2.209 214 E HA -0.144 4.205 4.350 -0.001 0.000 0.196 214 E C 2.088 178.630 176.600 -0.096 0.000 0.993 214 E CA 1.409 57.749 56.400 -0.100 0.000 0.819 214 E CB -0.156 29.486 29.700 -0.097 0.000 0.745 214 E HN 0.746 nan 8.360 nan 0.000 0.477 215 E N 0.013 120.180 120.200 -0.055 0.000 2.299 215 E HA 0.012 4.361 4.350 -0.001 0.000 0.193 215 E C 0.162 176.658 176.600 -0.173 0.000 0.998 215 E CA 0.067 56.431 56.400 -0.060 0.000 0.851 215 E CB 0.267 30.030 29.700 0.105 0.000 0.795 215 E HN 0.173 nan 8.360 nan 0.000 0.492 216 L N 1.518 122.676 121.223 -0.109 0.000 2.350 216 L HA 0.207 4.547 4.340 -0.001 0.000 0.275 216 L C 0.055 176.842 176.870 -0.139 0.000 1.099 216 L CA -0.737 54.047 54.840 -0.093 0.000 0.808 216 L CB 0.449 42.556 42.059 0.080 0.000 1.149 216 L HN -0.052 nan 8.230 nan 0.000 0.442 217 F N 0.254 120.201 119.950 -0.005 0.000 2.539 217 F HA 0.012 4.538 4.527 -0.001 0.000 0.340 217 F C 1.166 176.979 175.800 0.022 0.000 1.185 217 F CA -0.211 57.798 58.000 0.014 0.000 1.333 217 F CB 0.339 39.373 39.000 0.057 0.000 1.152 217 F HN 0.474 nan 8.300 nan 0.000 0.602 218 S N 1.844 117.662 115.700 0.196 0.000 2.552 218 S HA 0.016 4.485 4.470 -0.001 0.000 0.289 218 S C 0.072 174.715 174.600 0.072 0.000 1.304 218 S CA -0.173 58.020 58.200 -0.011 0.000 1.063 218 S CB 0.021 63.152 63.200 -0.115 0.000 0.848 218 S HN 0.819 nan 8.310 nan 0.000 0.499 219 H N -1.194 117.952 119.070 0.128 0.000 3.415 219 H HA -0.136 4.419 4.556 -0.001 0.000 0.213 219 H C 0.943 176.392 175.328 0.202 0.000 1.091 219 H CA 0.895 57.030 56.048 0.145 0.000 1.182 219 H CB -1.924 27.907 29.762 0.115 0.000 1.160 219 H HN 0.942 nan 8.280 nan 0.000 0.319 220 G N 0.931 109.924 108.800 0.321 0.000 2.667 220 G HA2 0.384 4.343 3.960 -0.001 0.000 0.250 220 G HA3 0.384 4.343 3.960 -0.001 0.000 0.250 220 G C 0.363 175.479 174.900 0.359 0.000 1.212 220 G CA -0.429 44.881 45.100 0.350 0.000 0.874 220 G HN 0.082 nan 8.290 nan 0.000 0.561 221 R N -0.249 120.487 120.500 0.393 0.000 2.750 221 R HA 0.478 4.818 4.340 -0.001 0.000 0.281 221 R C -0.397 176.054 176.300 0.252 0.000 0.972 221 R CA -0.636 55.703 56.100 0.398 0.000 0.912 221 R CB 2.095 32.701 30.300 0.510 0.000 1.187 221 R HN 0.489 nan 8.270 nan 0.000 0.464 222 M N 2.569 122.227 119.600 0.097 0.000 2.535 222 M HA 0.509 4.989 4.480 -0.001 0.000 0.314 222 M C -0.801 175.480 176.300 -0.031 0.000 1.153 222 M CA -0.883 54.341 55.300 -0.127 0.000 0.924 222 M CB 2.471 34.914 32.600 -0.262 0.000 1.710 222 M HN 0.234 nan 8.290 nan 0.000 0.451 223 L N 4.567 125.735 121.223 -0.091 0.000 2.372 223 L HA 0.626 4.965 4.340 -0.001 0.000 0.274 223 L C -1.808 175.012 176.870 -0.085 0.000 0.988 223 L CA -0.572 54.300 54.840 0.054 0.000 0.833 223 L CB 1.438 43.671 42.059 0.289 0.000 1.236 223 L HN 0.692 nan 8.230 nan 0.000 0.410 224 L N 3.823 125.030 121.223 -0.027 0.000 2.356 224 L HA 0.560 4.899 4.340 -0.001 0.000 0.277 224 L C -0.400 176.460 176.870 -0.017 0.000 0.996 224 L CA -0.479 54.313 54.840 -0.080 0.000 0.822 224 L CB 2.169 44.200 42.059 -0.047 0.000 1.256 224 L HN 0.456 nan 8.230 nan 0.000 0.413 225 T N 1.598 116.135 114.554 -0.028 0.000 2.791 225 T HA 0.520 4.869 4.350 -0.001 0.000 0.288 225 T C -0.562 174.153 174.700 0.026 0.000 0.999 225 T CA -0.355 61.795 62.100 0.084 0.000 0.952 225 T CB 0.824 69.822 68.868 0.217 0.000 0.938 225 T HN 0.564 nan 8.240 nan 0.000 0.444 226 C N 3.472 122.729 119.300 -0.071 0.000 2.563 226 C HA 0.575 5.034 4.460 -0.001 0.000 0.314 226 C C 0.535 175.322 174.990 -0.339 0.000 1.199 226 C CA -1.449 57.430 59.018 -0.231 0.000 1.564 226 C CB 0.432 28.019 27.740 -0.256 0.000 2.173 226 C HN 0.853 nan 8.230 nan 0.000 0.485 227 I N 2.568 122.785 120.570 -0.589 0.000 2.752 227 I HA 0.237 4.406 4.170 -0.001 0.000 0.289 227 I C 0.699 176.557 176.117 -0.432 0.000 1.197 227 I CA 0.816 61.736 61.300 -0.634 0.000 1.432 227 I CB -0.146 37.249 38.000 -1.008 0.000 1.359 227 I HN 0.919 nan 8.210 nan 0.000 0.571 228 C N 4.055 123.169 119.300 -0.310 0.000 3.080 228 C HA 0.497 4.956 4.460 -0.001 0.000 0.307 228 C C -0.209 174.681 174.990 -0.166 0.000 1.311 228 C CA -1.518 57.345 59.018 -0.259 0.000 1.533 228 C CB 1.462 29.075 27.740 -0.212 0.000 1.970 228 C HN 0.741 nan 8.230 nan 0.000 0.467 229 K N 1.351 121.644 120.400 -0.178 0.000 2.472 229 K HA 0.378 4.698 4.320 -0.001 0.000 0.280 229 K C 0.824 177.410 176.600 -0.023 0.000 1.028 229 K CA 0.837 57.055 56.287 -0.116 0.000 1.045 229 K CB 0.423 32.833 32.500 -0.149 0.000 0.902 229 K HN 0.963 nan 8.250 nan 0.000 0.478 230 G N 1.400 110.229 108.800 0.047 0.000 2.483 230 G HA2 0.085 4.044 3.960 -0.001 0.000 0.248 230 G HA3 0.085 4.044 3.960 -0.001 0.000 0.248 230 G C 0.910 175.857 174.900 0.079 0.000 1.248 230 G CA -0.725 44.469 45.100 0.156 0.000 0.838 230 G HN 0.456 nan 8.290 nan 0.000 0.566 231 V N 1.365 121.336 119.914 0.094 0.000 2.379 231 V HA 0.024 4.143 4.120 -0.001 0.000 0.243 231 V C 1.474 177.601 176.094 0.056 0.000 1.035 231 V CA 1.130 63.458 62.300 0.047 0.000 1.035 231 V CB -0.561 31.278 31.823 0.026 0.000 0.673 231 V HN 0.803 nan 8.190 nan 0.000 0.457 232 E N 0.922 121.190 120.200 0.114 0.000 2.765 232 E HA -0.052 4.298 4.350 -0.001 0.000 0.256 232 E C -0.258 176.367 176.600 0.040 0.000 0.935 232 E CA 0.118 56.577 56.400 0.099 0.000 0.954 232 E CB 0.163 29.979 29.700 0.194 0.000 0.908 232 E HN 0.396 nan 8.360 nan 0.000 0.500 233 L N 3.992 125.225 121.223 0.017 0.000 2.461 233 L HA -0.048 4.292 4.340 -0.001 0.000 0.272 233 L C 0.521 177.384 176.870 -0.010 0.000 1.197 233 L CA 0.233 55.069 54.840 -0.008 0.000 0.836 233 L CB 0.407 42.461 42.059 -0.009 0.000 1.105 233 L HN 0.732 nan 8.230 nan 0.000 0.477 234 D N -0.568 119.811 120.400 -0.036 0.000 2.792 234 D HA -0.162 4.478 4.640 -0.001 0.000 0.192 234 D C 0.346 176.600 176.300 -0.076 0.000 1.007 234 D CA 1.335 55.308 54.000 -0.046 0.000 1.020 234 D CB -0.891 39.896 40.800 -0.022 0.000 1.089 234 D HN 0.667 nan 8.370 nan 0.000 0.438 235 A N 0.100 122.863 122.820 -0.094 0.000 2.445 235 A HA 0.574 4.893 4.320 -0.001 0.000 0.242 235 A C 0.427 177.828 177.584 -0.305 0.000 1.075 235 A CA 0.454 52.343 52.037 -0.246 0.000 0.777 235 A CB 0.482 19.299 19.000 -0.304 0.000 1.013 235 A HN 0.156 nan 8.150 nan 0.000 0.493 236 R N 1.021 121.271 120.500 -0.418 0.000 2.539 236 R HA 0.258 4.597 4.340 -0.001 0.000 0.295 236 R C -0.503 175.594 176.300 -0.338 0.000 1.138 236 R CA -0.363 55.553 56.100 -0.306 0.000 0.936 236 R CB 0.732 30.897 30.300 -0.224 0.000 1.182 236 R HN 0.989 nan 8.270 nan 0.000 0.459 237 N N 1.994 120.525 118.700 -0.281 0.000 2.327 237 N HA 0.193 4.932 4.740 -0.001 0.000 0.257 237 N C 0.836 176.272 175.510 -0.124 0.000 1.281 237 N CA 0.123 53.041 53.050 -0.220 0.000 0.942 237 N CB 0.559 38.970 38.487 -0.128 0.000 1.199 237 N HN 0.366 nan 8.380 nan 0.000 0.532 238 A N 0.068 122.766 122.820 -0.203 0.000 1.933 238 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 238 A C 2.114 179.660 177.584 -0.063 0.000 1.175 238 A CA 1.236 53.199 52.037 -0.124 0.000 0.628 238 A CB -1.042 17.791 19.000 -0.279 0.000 0.814 238 A HN 0.699 nan 8.150 nan 0.000 0.444 239 I N -0.244 120.193 120.570 -0.221 0.000 2.286 239 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 239 I C 1.789 177.689 176.117 -0.362 0.000 1.104 239 I CA 1.232 62.259 61.300 -0.454 0.000 1.397 239 I CB -0.619 36.841 38.000 -0.900 0.000 1.072 239 I HN 0.220 nan 8.210 nan 0.000 0.417 240 D N 1.369 121.622 120.400 -0.245 0.000 2.116 240 D HA -0.181 4.458 4.640 -0.001 0.000 0.193 240 D C 2.313 178.466 176.300 -0.245 0.000 0.998 240 D CA 1.463 55.369 54.000 -0.157 0.000 0.836 240 D CB -0.351 40.370 40.800 -0.131 0.000 0.951 240 D HN 0.327 nan 8.370 nan 0.000 0.449 241 L N 0.021 121.060 121.223 -0.307 0.000 2.156 241 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 241 L C 2.348 178.942 176.870 -0.459 0.000 1.095 241 L CA 0.158 54.681 54.840 -0.527 0.000 0.770 241 L CB -0.194 41.331 42.059 -0.890 0.000 0.914 241 L HN 0.045 nan 8.230 nan 0.000 0.439 242 L N 0.115 121.242 121.223 -0.160 0.000 2.056 242 L HA -0.183 4.157 4.340 -0.001 0.000 0.207 242 L C 2.401 179.174 176.870 -0.162 0.000 1.078 242 L CA 1.733 56.547 54.840 -0.044 0.000 0.749 242 L CB -0.503 41.500 42.059 -0.093 0.000 0.901 242 L HN 0.224 nan 8.230 nan 0.000 0.433 243 E N -0.947 119.150 120.200 -0.171 0.000 2.058 243 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 243 E C 2.216 178.712 176.600 -0.173 0.000 0.997 243 E CA 1.895 58.219 56.400 -0.126 0.000 0.801 243 E CB -0.163 29.490 29.700 -0.079 0.000 0.746 243 E HN 0.501 nan 8.360 nan 0.000 0.450 244 M N -0.131 119.301 119.600 -0.280 0.000 2.117 244 M HA -0.174 4.305 4.480 -0.001 0.000 0.262 244 M C 2.374 178.484 176.300 -0.317 0.000 1.065 244 M CA 1.490 56.537 55.300 -0.421 0.000 1.114 244 M CB -0.131 31.974 32.600 -0.824 0.000 1.361 244 M HN 0.201 nan 8.290 nan 0.000 0.408 245 A N 0.571 123.256 122.820 -0.225 0.000 1.902 245 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 245 A C 2.032 179.538 177.584 -0.130 0.000 1.181 245 A CA 1.490 53.482 52.037 -0.075 0.000 0.623 245 A CB -0.840 18.117 19.000 -0.072 0.000 0.818 245 A HN 0.479 nan 8.150 nan 0.000 0.443 246 I N -0.383 120.073 120.570 -0.190 0.000 2.286 246 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 246 I C 2.232 178.273 176.117 -0.126 0.000 1.104 246 I CA 0.931 62.097 61.300 -0.224 0.000 1.397 246 I CB -0.565 37.251 38.000 -0.308 0.000 1.072 246 I HN 0.328 nan 8.210 nan 0.000 0.417 247 N N 1.119 119.765 118.700 -0.090 0.000 2.094 247 N HA -0.232 4.507 4.740 -0.001 0.000 0.191 247 N C 1.412 176.904 175.510 -0.031 0.000 1.023 247 N CA 1.835 54.856 53.050 -0.050 0.000 0.857 247 N CB -0.329 38.120 38.487 -0.063 0.000 1.013 247 N HN 0.327 nan 8.380 nan 0.000 0.426 248 D N 0.847 121.231 120.400 -0.027 0.000 2.133 248 D HA -0.099 4.540 4.640 -0.001 0.000 0.195 248 D C 2.067 178.362 176.300 -0.007 0.000 0.997 248 D CA 0.639 54.645 54.000 0.010 0.000 0.840 248 D CB -0.236 40.601 40.800 0.062 0.000 0.947 248 D HN 0.266 nan 8.370 nan 0.000 0.452 249 L N 0.058 121.261 121.223 -0.034 0.000 2.240 249 L HA -0.056 4.283 4.340 -0.001 0.000 0.211 249 L C 2.447 179.342 176.870 0.042 0.000 1.106 249 L CA 0.385 55.217 54.840 -0.014 0.000 0.793 249 L CB -0.204 41.817 42.059 -0.062 0.000 0.927 249 L HN 0.046 nan 8.230 nan 0.000 0.446 250 V N -3.072 116.854 119.914 0.021 0.000 2.407 250 V HA -0.050 4.069 4.120 -0.001 0.000 0.245 250 V C 2.458 178.576 176.094 0.040 0.000 1.041 250 V CA 1.547 63.872 62.300 0.041 0.000 1.040 250 V CB -0.889 30.960 31.823 0.044 0.000 0.671 250 V HN 0.129 nan 8.190 nan 0.000 0.455 251 V N 0.756 120.687 119.914 0.029 0.000 2.407 251 V HA -0.056 4.063 4.120 -0.001 0.000 0.248 251 V C 2.508 178.623 176.094 0.036 0.000 1.055 251 V CA 3.192 65.507 62.300 0.026 0.000 1.049 251 V CB -1.237 30.596 31.823 0.017 0.000 0.662 251 V HN 0.697 nan 8.190 nan 0.000 0.455 252 E N 0.108 120.338 120.200 0.049 0.000 2.359 252 E HA 0.373 4.722 4.350 -0.001 0.000 0.187 252 E C 1.968 178.637 176.600 0.114 0.000 1.081 252 E CA 0.997 57.442 56.400 0.074 0.000 0.929 252 E CB -0.947 28.794 29.700 0.069 0.000 1.086 252 E HN 2.101 nan 8.360 nan 0.000 0.462 253 G N -0.101 108.747 108.800 0.079 0.000 2.284 253 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.261 253 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.261 253 G C 1.354 176.281 174.900 0.044 0.000 0.997 253 G CA 0.722 45.852 45.100 0.050 0.000 0.621 253 G HN 0.633 nan 8.290 nan 0.000 0.534 254 H N -0.158 118.910 119.070 -0.003 0.000 2.387 254 H HA 0.159 4.715 4.556 -0.000 0.000 0.299 254 H C 1.913 177.241 175.328 -0.001 0.000 1.099 254 H CA 2.029 58.072 56.048 -0.007 0.000 1.315 254 H CB -0.138 29.614 29.762 -0.017 0.000 1.380 254 H HN 0.888 nan 8.280 nan 0.000 0.513 255 L N 0.306 121.599 121.223 0.116 0.000 2.333 255 L HA 0.280 4.619 4.340 -0.001 0.000 0.269 255 L C 1.252 178.173 176.870 0.084 0.000 1.010 255 L CA -0.496 54.397 54.840 0.088 0.000 0.818 255 L CB 0.878 42.970 42.059 0.054 0.000 1.306 255 L HN 0.104 nan 8.230 nan 0.000 0.430 256 E N 0.127 120.387 120.200 0.100 0.000 2.204 256 E HA -0.129 4.220 4.350 -0.001 0.000 0.195 256 E C 0.977 177.627 176.600 0.083 0.000 0.990 256 E CA 1.470 57.917 56.400 0.079 0.000 0.821 256 E CB 0.183 29.925 29.700 0.070 0.000 0.750 256 E HN 1.040 nan 8.360 nan 0.000 0.477 257 E N 0.053 120.322 120.200 0.114 0.000 3.763 257 E HA -0.300 4.049 4.350 -0.001 0.000 0.319 257 E C 0.665 177.327 176.600 0.104 0.000 0.804 257 E CA 1.719 58.181 56.400 0.103 0.000 1.196 257 E CB -1.621 28.121 29.700 0.069 0.000 1.607 257 E HN 0.471 nan 8.360 nan 0.000 0.431 258 E N -0.855 119.413 120.200 0.113 0.000 2.603 258 E HA 0.265 4.614 4.350 -0.001 0.000 0.224 258 E C 1.472 178.160 176.600 0.146 0.000 0.896 258 E CA 0.236 56.701 56.400 0.109 0.000 1.224 258 E CB 0.022 29.765 29.700 0.072 0.000 1.206 258 E HN 0.081 nan 8.360 nan 0.000 0.576 259 K N 0.842 121.343 120.400 0.168 0.000 2.097 259 K HA 0.101 4.421 4.320 -0.001 0.000 0.205 259 K C 1.797 178.655 176.600 0.429 0.000 1.050 259 K CA 1.214 57.636 56.287 0.225 0.000 0.938 259 K CB -0.297 32.328 32.500 0.208 0.000 0.718 259 K HN 0.306 nan 8.250 nan 0.000 0.442 260 L N 0.412 121.890 121.223 0.424 0.000 2.027 260 L HA -0.200 4.139 4.340 -0.001 0.000 0.206 260 L C 1.045 178.109 176.870 0.323 0.000 1.074 260 L CA 1.729 56.828 54.840 0.432 0.000 0.745 260 L CB -0.270 41.945 42.059 0.260 0.000 0.898 260 L HN 0.249 nan 8.230 nan 0.000 0.433 261 D N -0.778 119.755 120.400 0.222 0.000 2.269 261 D HA -0.112 4.528 4.640 -0.001 0.000 0.208 261 D C 2.074 178.464 176.300 0.151 0.000 0.963 261 D CA 1.318 55.413 54.000 0.159 0.000 0.864 261 D CB 0.151 41.020 40.800 0.114 0.000 0.936 261 D HN 0.390 nan 8.370 nan 0.000 0.505 262 S N -0.853 114.961 115.700 0.190 0.000 2.556 262 S HA 0.076 4.545 4.470 -0.001 0.000 0.216 262 S C 0.288 174.965 174.600 0.128 0.000 0.970 262 S CA -0.714 57.585 58.200 0.165 0.000 0.912 262 S CB -0.256 63.058 63.200 0.191 0.000 0.790 262 S HN 0.037 nan 8.310 nan 0.000 0.504 263 F N 3.465 123.365 119.950 -0.084 0.000 2.405 263 F HA 0.590 5.117 4.527 -0.001 0.000 0.355 263 F C -0.711 175.057 175.800 -0.052 0.000 1.121 263 F CA -1.199 56.606 58.000 -0.325 0.000 1.112 263 F CB 0.752 39.535 39.000 -0.362 0.000 1.126 263 F HN 0.035 nan 8.300 nan 0.000 0.481 264 N N 7.469 125.787 118.700 -0.637 0.000 2.461 264 N HA 0.305 5.044 4.740 -0.001 0.000 0.284 264 N C -1.094 174.115 175.510 -0.501 0.000 1.049 264 N CA -0.510 52.316 53.050 -0.372 0.000 0.889 264 N CB 2.467 40.921 38.487 -0.056 0.000 1.365 264 N HN 0.565 nan 8.380 nan 0.000 0.499 265 L N 2.683 123.687 121.223 -0.365 0.000 2.456 265 L HA 0.175 4.514 4.340 -0.001 0.000 0.272 265 L C -1.411 175.551 176.870 0.153 0.000 1.189 265 L CA -1.056 53.711 54.840 -0.121 0.000 0.846 265 L CB 0.349 42.386 42.059 -0.037 0.000 1.111 265 L HN 0.283 nan 8.230 nan 0.000 0.475 266 P HA 0.134 nan 4.420 nan 0.000 0.218 266 P C -0.823 176.676 177.300 0.331 0.000 1.793 266 P CA 0.096 63.362 63.100 0.278 0.000 0.941 266 P CB 0.136 32.006 31.700 0.283 0.000 1.919 267 V N 1.873 121.958 119.914 0.285 0.000 2.638 267 V HA 0.387 4.506 4.120 -0.001 0.000 0.306 267 V C -1.087 175.163 176.094 0.261 0.000 1.052 267 V CA -0.818 61.540 62.300 0.097 0.000 0.885 267 V CB 2.432 34.150 31.823 -0.176 0.000 0.999 267 V HN 0.152 nan 8.190 nan 0.000 0.424 268 Y N 5.369 125.699 120.300 0.051 0.000 2.346 268 Y HA 0.627 5.176 4.550 -0.001 0.000 0.332 268 Y C -0.680 175.090 175.900 -0.217 0.000 0.985 268 Y CA -1.160 56.923 58.100 -0.028 0.000 1.112 268 Y CB 1.494 39.991 38.460 0.062 0.000 1.170 268 Y HN 0.472 nan 8.280 nan 0.000 0.447 269 I N 9.247 129.333 120.570 -0.806 0.000 2.291 269 I HA 0.282 4.451 4.170 -0.001 0.000 0.290 269 I C -2.417 173.034 176.117 -1.111 0.000 1.050 269 I CA -2.441 58.418 61.300 -0.735 0.000 1.245 269 I CB 0.470 38.250 38.000 -0.366 0.000 1.405 269 I HN 0.440 nan 8.210 nan 0.000 0.478 270 P HA 0.238 nan 4.420 nan 0.000 0.281 270 P C -0.334 176.730 177.300 -0.393 0.000 1.264 270 P CA -0.381 62.286 63.100 -0.721 0.000 0.824 270 P CB 1.190 32.419 31.700 -0.786 0.000 1.092 271 S N -0.432 115.135 115.700 -0.221 0.000 2.610 271 S HA 0.430 4.900 4.470 -0.001 0.000 0.273 271 S C 1.513 176.060 174.600 -0.088 0.000 1.274 271 S CA -0.095 58.025 58.200 -0.133 0.000 1.023 271 S CB 0.739 63.895 63.200 -0.074 0.000 0.962 271 S HN 0.539 nan 8.310 nan 0.000 0.523 272 A N 1.427 124.205 122.820 -0.070 0.000 1.986 272 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 272 A C 1.924 179.514 177.584 0.010 0.000 1.171 272 A CA 1.946 53.961 52.037 -0.037 0.000 0.640 272 A CB -1.050 17.928 19.000 -0.036 0.000 0.811 272 A HN 0.901 nan 8.150 nan 0.000 0.451 273 E N -0.107 120.101 120.200 0.013 0.000 2.106 273 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 273 E C 1.942 178.590 176.600 0.079 0.000 0.984 273 E CA 1.351 57.775 56.400 0.041 0.000 0.806 273 E CB -0.217 29.500 29.700 0.029 0.000 0.750 273 E HN 0.764 nan 8.360 nan 0.000 0.458 274 E N -0.000 120.250 120.200 0.083 0.000 2.077 274 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 274 E C 2.061 178.819 176.600 0.264 0.000 0.989 274 E CA 1.190 57.684 56.400 0.157 0.000 0.800 274 E CB 0.002 29.788 29.700 0.143 0.000 0.746 274 E HN 0.052 nan 8.360 nan 0.000 0.452 275 V N 1.577 121.625 119.914 0.222 0.000 2.287 275 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 275 V C 2.371 178.679 176.094 0.357 0.000 1.053 275 V CA 2.011 64.507 62.300 0.326 0.000 1.027 275 V CB -0.420 31.474 31.823 0.117 0.000 0.646 275 V HN 0.216 nan 8.190 nan 0.000 0.447 276 K N -0.827 119.700 120.400 0.210 0.000 2.062 276 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 276 K C 2.251 178.945 176.600 0.156 0.000 1.051 276 K CA 1.818 58.205 56.287 0.166 0.000 0.941 276 K CB -0.333 32.229 32.500 0.104 0.000 0.719 276 K HN 0.524 nan 8.250 nan 0.000 0.440 277 C N 0.802 120.192 119.300 0.150 0.000 2.413 277 C HA -0.087 4.372 4.460 -0.001 0.000 0.276 277 C C 2.514 177.587 174.990 0.139 0.000 1.236 277 C CA 0.611 59.705 59.018 0.127 0.000 1.735 277 C CB -0.735 27.076 27.740 0.117 0.000 2.031 277 C HN 0.498 nan 8.230 nan 0.000 0.474 278 I N 0.489 121.179 120.570 0.201 0.000 2.226 278 I HA -0.170 3.999 4.170 -0.001 0.000 0.245 278 I C 2.418 178.580 176.117 0.077 0.000 1.100 278 I CA 1.307 62.707 61.300 0.167 0.000 1.374 278 I CB -0.527 37.650 38.000 0.294 0.000 1.057 278 I HN 0.144 nan 8.210 nan 0.000 0.413 279 V N 0.874 120.862 119.914 0.123 0.000 2.332 279 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 279 V C 2.318 178.466 176.094 0.090 0.000 1.055 279 V CA 2.009 64.353 62.300 0.073 0.000 1.038 279 V CB -0.697 31.213 31.823 0.145 0.000 0.651 279 V HN 0.476 nan 8.190 nan 0.000 0.450 280 E N -0.483 119.774 120.200 0.095 0.000 2.112 280 E HA -0.208 4.141 4.350 -0.001 0.000 0.190 280 E C 2.214 178.846 176.600 0.054 0.000 0.979 280 E CA 0.942 57.388 56.400 0.077 0.000 0.814 280 E CB -0.057 29.688 29.700 0.075 0.000 0.762 280 E HN 0.525 nan 8.360 nan 0.000 0.460 281 E N 1.432 121.662 120.200 0.050 0.000 2.051 281 E HA -0.236 4.113 4.350 -0.001 0.000 0.192 281 E C 1.871 178.480 176.600 0.015 0.000 0.991 281 E CA 1.584 58.003 56.400 0.033 0.000 0.799 281 E CB -0.038 29.685 29.700 0.038 0.000 0.748 281 E HN 0.196 nan 8.360 nan 0.000 0.449 282 E N -0.616 119.587 120.200 0.006 0.000 2.097 282 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 282 E C 1.472 178.067 176.600 -0.008 0.000 1.000 282 E CA 2.171 58.564 56.400 -0.012 0.000 0.804 282 E CB -0.591 29.088 29.700 -0.034 0.000 0.740 282 E HN 0.329 nan 8.360 nan 0.000 0.454 283 G N -1.262 107.546 108.800 0.013 0.000 2.199 283 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.254 283 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.254 283 G C 1.339 176.211 174.900 -0.047 0.000 0.982 283 G CA 0.742 45.840 45.100 -0.003 0.000 0.632 283 G HN 0.343 nan 8.290 nan 0.000 0.529 284 S N -0.676 114.966 115.700 -0.096 0.000 2.461 284 S HA 0.403 4.873 4.470 -0.001 0.000 0.228 284 S C 0.393 174.722 174.600 -0.452 0.000 1.005 284 S CA 0.567 58.579 58.200 -0.314 0.000 0.942 284 S CB 0.011 62.917 63.200 -0.489 0.000 0.776 284 S HN 0.404 nan 8.310 nan 0.000 0.514 285 F N 1.284 121.236 119.950 0.003 0.000 2.540 285 F HA 0.419 4.946 4.527 -0.001 0.000 0.317 285 F C 0.101 175.928 175.800 0.045 0.000 1.104 285 F CA -1.251 56.767 58.000 0.031 0.000 0.913 285 F CB 1.232 40.258 39.000 0.044 0.000 1.170 285 F HN -0.132 nan 8.300 nan 0.000 0.450 286 E N 3.425 123.779 120.200 0.256 0.000 2.283 286 E HA 0.398 4.747 4.350 -0.001 0.000 0.278 286 E C -0.873 175.854 176.600 0.212 0.000 1.027 286 E CA -0.435 56.079 56.400 0.190 0.000 0.843 286 E CB 0.951 30.745 29.700 0.158 0.000 1.062 286 E HN 0.544 nan 8.360 nan 0.000 0.401 287 I N 6.199 126.869 120.570 0.166 0.000 2.352 287 I HA 0.032 4.201 4.170 -0.001 0.000 0.290 287 I C 0.988 177.195 176.117 0.150 0.000 1.036 287 I CA -0.105 61.287 61.300 0.153 0.000 1.336 287 I CB 0.822 38.896 38.000 0.123 0.000 1.407 287 I HN 0.582 nan 8.210 nan 0.000 0.497 288 L N 6.509 127.838 121.223 0.177 0.000 2.408 288 L HA 0.195 4.535 4.340 -0.001 0.000 0.215 288 L C -0.193 176.826 176.870 0.247 0.000 1.081 288 L CA 0.223 55.176 54.840 0.189 0.000 0.840 288 L CB 0.131 42.304 42.059 0.190 0.000 1.002 288 L HN 0.523 nan 8.230 nan 0.000 0.468 289 Y N 0.059 120.414 120.300 0.091 0.000 2.480 289 Y HA 0.615 5.165 4.550 -0.001 0.000 0.329 289 Y C -1.797 174.155 175.900 0.087 0.000 1.127 289 Y CA -1.074 57.076 58.100 0.082 0.000 1.037 289 Y CB 1.557 40.066 38.460 0.081 0.000 1.320 289 Y HN -0.233 nan 8.280 nan 0.000 0.446 290 L N 5.578 126.489 121.223 -0.521 0.000 2.493 290 L HA 0.593 4.932 4.340 -0.001 0.000 0.265 290 L C -1.493 175.063 176.870 -0.523 0.000 0.954 290 L CA -0.363 54.272 54.840 -0.342 0.000 0.844 290 L CB 2.043 44.026 42.059 -0.126 0.000 1.302 290 L HN 0.822 nan 8.230 nan 0.000 0.405 291 E N 1.831 121.881 120.200 -0.249 0.000 2.372 291 E HA 0.482 4.831 4.350 -0.001 0.000 0.279 291 E C -1.609 175.041 176.600 0.083 0.000 0.946 291 E CA -0.452 55.889 56.400 -0.098 0.000 0.769 291 E CB 2.487 32.190 29.700 0.006 0.000 1.230 291 E HN 0.572 nan 8.360 nan 0.000 0.442 292 T N 0.049 114.655 114.554 0.088 0.000 2.912 292 T HA 0.800 5.149 4.350 -0.001 0.000 0.288 292 T C -0.500 174.316 174.700 0.194 0.000 1.030 292 T CA -0.718 61.425 62.100 0.072 0.000 1.020 292 T CB 0.723 69.575 68.868 -0.026 0.000 1.056 292 T HN 0.394 nan 8.240 nan 0.000 0.480 293 F N -1.305 118.652 119.950 0.012 0.000 2.641 293 F HA 0.777 5.303 4.527 -0.001 0.000 0.308 293 F C -0.983 174.814 175.800 -0.005 0.000 1.105 293 F CA -1.420 56.577 58.000 -0.006 0.000 0.964 293 F CB 1.504 40.511 39.000 0.011 0.000 1.294 293 F HN 0.535 nan 8.300 nan 0.000 0.442 294 K N 2.039 122.455 120.400 0.028 0.000 2.143 294 K HA 0.737 5.056 4.320 -0.001 0.000 0.272 294 K C -1.342 175.312 176.600 0.090 0.000 1.001 294 K CA -0.963 55.275 56.287 -0.082 0.000 0.915 294 K CB 2.192 34.441 32.500 -0.418 0.000 1.047 294 K HN 0.573 nan 8.250 nan 0.000 0.458 295 V N 4.623 124.634 119.914 0.162 0.000 2.407 295 V HA 0.271 4.390 4.120 -0.001 0.000 0.291 295 V C -0.269 175.970 176.094 0.241 0.000 1.018 295 V CA -0.970 61.428 62.300 0.162 0.000 0.842 295 V CB 1.065 32.902 31.823 0.024 0.000 0.996 295 V HN 0.625 nan 8.190 nan 0.000 0.426 296 L N 4.125 125.428 121.223 0.132 0.000 2.416 296 L HA 0.231 4.570 4.340 -0.001 0.000 0.272 296 L C 1.101 178.111 176.870 0.233 0.000 1.161 296 L CA -0.338 54.572 54.840 0.115 0.000 0.845 296 L CB 0.221 42.329 42.059 0.082 0.000 1.119 296 L HN 0.626 nan 8.230 nan 0.000 0.464 297 Y N 0.909 121.357 120.300 0.248 0.000 2.403 297 Y HA -0.190 4.360 4.550 -0.001 0.000 0.291 297 Y C 1.874 177.839 175.900 0.109 0.000 1.143 297 Y CA 0.733 58.944 58.100 0.185 0.000 1.257 297 Y CB -0.551 37.960 38.460 0.086 0.000 0.984 297 Y HN 0.698 nan 8.280 nan 0.000 0.550 298 D N -1.528 119.015 120.400 0.238 0.000 2.388 298 D HA 0.226 4.865 4.640 -0.001 0.000 0.221 298 D C 1.588 177.841 176.300 -0.079 0.000 1.133 298 D CA 0.507 54.593 54.000 0.144 0.000 0.831 298 D CB -0.401 40.648 40.800 0.416 0.000 0.962 298 D HN 0.115 nan 8.370 nan 0.000 0.502 299 A N 0.576 123.336 122.820 -0.100 0.000 2.014 299 A HA 0.173 4.492 4.320 -0.001 0.000 0.218 299 A C 2.149 179.633 177.584 -0.166 0.000 1.163 299 A CA 1.153 53.142 52.037 -0.082 0.000 0.652 299 A CB -0.801 18.175 19.000 -0.040 0.000 0.808 299 A HN 0.354 nan 8.150 nan 0.000 0.449 300 G N -1.555 107.016 108.800 -0.382 0.000 2.985 300 G HA2 0.343 4.302 3.960 -0.001 0.000 0.209 300 G HA3 0.343 4.302 3.960 -0.001 0.000 0.209 300 G C -0.092 174.712 174.900 -0.160 0.000 1.165 300 G CA -0.198 44.714 45.100 -0.312 0.000 0.776 300 G HN 0.232 nan 8.290 nan 0.000 0.541 301 F N 0.357 120.337 119.950 0.051 0.000 2.436 301 F HA 0.422 4.948 4.527 -0.001 0.000 0.340 301 F C 1.276 177.109 175.800 0.055 0.000 1.113 301 F CA -1.706 56.323 58.000 0.048 0.000 1.022 301 F CB 1.815 40.883 39.000 0.114 0.000 1.128 301 F HN -0.119 nan 8.300 nan 0.000 0.466 302 S N 2.249 118.096 115.700 0.245 0.000 2.423 302 S HA -0.017 4.452 4.470 -0.001 0.000 0.231 302 S C 0.820 175.503 174.600 0.137 0.000 1.014 302 S CA 0.486 58.772 58.200 0.144 0.000 0.965 302 S CB -0.468 62.792 63.200 0.100 0.000 0.785 302 S HN 0.594 nan 8.310 nan 0.000 0.495 303 I N -1.120 119.555 120.570 0.175 0.000 3.204 303 I HA 0.699 4.868 4.170 -0.001 0.000 0.313 303 I C 0.223 176.403 176.117 0.106 0.000 1.082 303 I CA -0.239 61.137 61.300 0.127 0.000 1.033 303 I CB 0.413 38.492 38.000 0.131 0.000 1.304 303 I HN 0.313 nan 8.210 nan 0.000 0.536 308 I N 0.371 120.867 120.570 -0.123 0.000 3.684 308 I HA 0.258 4.427 4.170 -0.001 0.000 0.308 308 I C 1.731 177.615 176.117 -0.388 0.000 1.263 308 I CA 0.930 62.087 61.300 -0.238 0.000 1.174 308 I CB -1.229 36.589 38.000 -0.303 0.000 1.021 308 I HN 0.619 nan 8.210 nan 0.000 0.451 309 K N 0.770 121.069 120.400 -0.168 0.000 2.283 309 K HA 0.063 4.382 4.320 -0.001 0.000 0.202 309 K C 2.409 179.046 176.600 0.061 0.000 1.048 309 K CA 1.279 57.544 56.287 -0.037 0.000 0.948 309 K CB -0.056 32.575 32.500 0.218 0.000 0.742 309 K HN 0.687 nan 8.250 nan 0.000 0.458 310 A N 1.412 124.247 122.820 0.026 0.000 1.969 310 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 310 A C 1.746 179.373 177.584 0.072 0.000 1.169 310 A CA 1.346 53.437 52.037 0.090 0.000 0.635 310 A CB -0.227 18.796 19.000 0.040 0.000 0.810 310 A HN 0.285 nan 8.150 nan 0.000 0.445 311 E N -1.421 118.731 120.200 -0.081 0.000 2.152 311 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 311 E C 1.638 178.194 176.600 -0.073 0.000 0.983 311 E CA 1.004 57.339 56.400 -0.108 0.000 0.818 311 E CB -0.233 29.333 29.700 -0.223 0.000 0.758 311 E HN 0.744 nan 8.360 nan 0.000 0.467 312 Y N 0.325 120.558 120.300 -0.112 0.000 2.200 312 Y HA -0.166 4.383 4.550 -0.001 0.000 0.290 312 Y C 2.316 178.240 175.900 0.040 0.000 1.137 312 Y CA 0.336 58.338 58.100 -0.163 0.000 1.163 312 Y CB -0.728 37.339 38.460 -0.656 0.000 0.988 312 Y HN -0.110 nan 8.280 nan 0.000 0.518 313 V N -0.140 119.966 119.914 0.320 0.000 2.295 313 V HA -0.322 3.797 4.120 -0.001 0.000 0.246 313 V C 2.583 178.684 176.094 0.012 0.000 1.049 313 V CA 1.731 64.176 62.300 0.241 0.000 1.024 313 V CB -1.496 30.528 31.823 0.335 0.000 0.648 313 V HN 0.409 nan 8.190 nan 0.000 0.447 314 A N -0.293 122.538 122.820 0.018 0.000 1.908 314 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 314 A C 2.495 179.834 177.584 -0.409 0.000 1.181 314 A CA 2.451 54.330 52.037 -0.264 0.000 0.627 314 A CB -0.809 18.229 19.000 0.063 0.000 0.818 314 A HN 0.506 nan 8.150 nan 0.000 0.445 315 S N -0.296 115.270 115.700 -0.225 0.000 2.368 315 S HA -0.122 4.347 4.470 -0.001 0.000 0.225 315 S C 2.309 176.764 174.600 -0.241 0.000 1.030 315 S CA 1.311 59.361 58.200 -0.251 0.000 0.999 315 S CB -0.332 62.817 63.200 -0.086 0.000 0.844 315 S HN 0.627 nan 8.310 nan 0.000 0.459 316 S N 0.894 116.509 115.700 -0.142 0.000 2.365 316 S HA -0.109 4.360 4.470 -0.001 0.000 0.225 316 S C 1.962 176.463 174.600 -0.166 0.000 1.039 316 S CA 1.395 59.520 58.200 -0.125 0.000 1.033 316 S CB -0.339 62.815 63.200 -0.077 0.000 0.887 316 S HN 0.360 nan 8.310 nan 0.000 0.447 317 V N 1.424 121.183 119.914 -0.258 0.000 2.453 317 V HA -0.085 4.034 4.120 -0.001 0.000 0.247 317 V C 2.395 178.422 176.094 -0.112 0.000 1.048 317 V CA 1.741 63.965 62.300 -0.127 0.000 1.049 317 V CB -0.634 31.036 31.823 -0.255 0.000 0.672 317 V HN 0.386 nan 8.190 nan 0.000 0.457 318 R N 0.809 120.914 120.500 -0.659 0.000 2.073 318 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 318 R C 2.281 178.411 176.300 -0.282 0.000 1.134 318 R CA 1.739 57.298 56.100 -0.902 0.000 0.952 318 R CB -0.529 28.842 30.300 -1.548 0.000 0.850 318 R HN 0.453 nan 8.270 nan 0.000 0.433 319 A N 0.131 122.829 122.820 -0.204 0.000 2.032 319 A HA -0.116 4.203 4.320 -0.001 0.000 0.221 319 A C 2.099 179.723 177.584 0.066 0.000 1.165 319 A CA 1.745 53.760 52.037 -0.037 0.000 0.645 319 A CB -0.255 18.740 19.000 -0.009 0.000 0.807 319 A HN 0.270 nan 8.150 nan 0.000 0.453 320 V N -2.679 117.254 119.914 0.033 0.000 2.426 320 V HA -0.098 4.021 4.120 -0.001 0.000 0.242 320 V C 2.021 178.024 176.094 -0.152 0.000 1.036 320 V CA 1.330 63.592 62.300 -0.063 0.000 1.044 320 V CB -0.877 30.825 31.823 -0.202 0.000 0.688 320 V HN 0.605 nan 8.190 nan 0.000 0.462 321 Y N 0.329 120.761 120.300 0.219 0.000 2.500 321 Y HA 0.131 4.680 4.550 -0.001 0.000 0.270 321 Y C 2.374 178.436 175.900 0.271 0.000 1.134 321 Y CA 0.455 58.735 58.100 0.300 0.000 1.293 321 Y CB -0.096 38.567 38.460 0.339 0.000 1.063 321 Y HN 0.313 nan 8.280 nan 0.000 0.534 322 E N 1.083 121.451 120.200 0.280 0.000 2.038 322 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 322 E C -0.767 175.957 176.600 0.207 0.000 1.000 322 E CA 1.711 58.254 56.400 0.238 0.000 0.803 322 E CB -0.720 29.044 29.700 0.107 0.000 0.750 322 E HN 0.231 nan 8.360 nan 0.000 0.448 323 P HA -0.190 nan 4.420 nan 0.000 0.214 323 P C 1.640 179.047 177.300 0.179 0.000 1.169 323 P CA 1.384 64.556 63.100 0.121 0.000 0.908 323 P CB -0.155 31.577 31.700 0.055 0.000 0.791 324 I N -1.513 119.205 120.570 0.246 0.000 2.286 324 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 324 I C 2.057 178.408 176.117 0.390 0.000 1.115 324 I CA 1.331 62.833 61.300 0.337 0.000 1.392 324 I CB -0.320 37.943 38.000 0.437 0.000 1.065 324 I HN -0.144 nan 8.210 nan 0.000 0.418 325 L N 0.475 121.928 121.223 0.383 0.000 2.017 325 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 325 L C 2.807 179.847 176.870 0.283 0.000 1.073 325 L CA 1.426 56.451 54.840 0.308 0.000 0.745 325 L CB -0.880 41.352 42.059 0.289 0.000 0.894 325 L HN 0.315 nan 8.230 nan 0.000 0.432 326 A N 0.038 122.997 122.820 0.231 0.000 1.933 326 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 326 A C 2.440 180.108 177.584 0.141 0.000 1.175 326 A CA 2.024 54.166 52.037 0.175 0.000 0.628 326 A CB -0.664 18.420 19.000 0.139 0.000 0.814 326 A HN 0.540 nan 8.150 nan 0.000 0.444 327 S N -2.082 113.706 115.700 0.146 0.000 2.561 327 S HA -0.081 4.389 4.470 -0.001 0.000 0.225 327 S C 1.503 176.162 174.600 0.098 0.000 0.977 327 S CA 1.283 59.551 58.200 0.113 0.000 0.926 327 S CB -0.417 62.859 63.200 0.126 0.000 0.769 327 S HN 0.795 nan 8.310 nan 0.000 0.533 328 H N -0.666 118.375 119.070 -0.049 0.000 2.594 328 H HA 0.407 4.962 4.556 -0.001 0.000 0.274 328 H C 0.746 175.842 175.328 -0.387 0.000 0.982 328 H CA 0.446 56.342 56.048 -0.255 0.000 1.228 328 H CB 0.164 29.677 29.762 -0.414 0.000 1.447 328 H HN 0.406 nan 8.280 nan 0.000 0.485 329 F N 0.189 120.119 119.950 -0.034 0.000 2.720 329 F HA 0.410 4.936 4.527 -0.002 0.000 0.301 329 F C 1.078 176.850 175.800 -0.046 0.000 1.103 329 F CA 0.736 58.691 58.000 -0.075 0.000 1.291 329 F CB 1.024 39.975 39.000 -0.082 0.000 1.086 329 F HN 0.344 nan 8.300 nan 0.000 0.592 330 G N 0.706 109.584 108.800 0.130 0.000 2.675 330 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.686 330 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.686 330 G C 0.101 175.064 174.900 0.105 0.000 1.215 330 G CA -0.604 44.549 45.100 0.089 0.000 0.777 330 G HN 0.108 nan 8.290 nan 0.000 0.638 331 E N 0.280 120.528 120.200 0.080 0.000 2.333 331 E HA 0.080 4.429 4.350 -0.001 0.000 0.198 331 E C 2.718 179.361 176.600 0.073 0.000 1.007 331 E CA 2.359 58.806 56.400 0.078 0.000 0.845 331 E CB -0.127 29.608 29.700 0.059 0.000 0.766 331 E HN 0.973 nan 8.360 nan 0.000 0.507 332 A N 0.324 123.184 122.820 0.066 0.000 1.872 332 A HA -0.130 4.189 4.320 -0.001 0.000 0.214 332 A C 1.842 179.462 177.584 0.061 0.000 1.187 332 A CA 1.400 53.472 52.037 0.057 0.000 0.614 332 A CB -0.429 18.601 19.000 0.050 0.000 0.826 332 A HN 0.313 nan 8.150 nan 0.000 0.442 333 I N -1.448 119.159 120.570 0.062 0.000 3.684 333 I HA 0.145 4.315 4.170 -0.001 0.000 0.304 333 I C 1.539 177.666 176.117 0.017 0.000 1.278 333 I CA 0.118 61.440 61.300 0.036 0.000 1.272 333 I CB -0.728 37.279 38.000 0.012 0.000 1.029 333 I HN 0.162 nan 8.210 nan 0.000 0.458 334 I N 1.648 122.260 120.570 0.070 0.000 2.179 334 I HA -0.116 4.054 4.170 -0.001 0.000 0.242 334 I C -0.091 176.150 176.117 0.206 0.000 1.088 334 I CA 1.555 62.942 61.300 0.145 0.000 1.357 334 I CB -1.471 36.652 38.000 0.204 0.000 1.051 334 I HN 0.175 nan 8.210 nan 0.000 0.409 335 P HA -0.194 nan 4.420 nan 0.000 0.216 335 P C 0.873 178.239 177.300 0.110 0.000 1.157 335 P CA 1.742 64.919 63.100 0.128 0.000 0.880 335 P CB -0.120 31.618 31.700 0.064 0.000 0.791 336 D N -1.067 119.355 120.400 0.036 0.000 2.117 336 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 336 D C 1.934 178.217 176.300 -0.027 0.000 0.987 336 D CA 0.842 54.830 54.000 -0.021 0.000 0.829 336 D CB -0.627 40.117 40.800 -0.094 0.000 0.961 336 D HN 0.147 nan 8.370 nan 0.000 0.460 337 I N -0.133 120.375 120.570 -0.103 0.000 2.163 337 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 337 I C 1.414 177.348 176.117 -0.304 0.000 1.085 337 I CA 1.136 62.257 61.300 -0.297 0.000 1.347 337 I CB -0.213 37.470 38.000 -0.529 0.000 1.044 337 I HN 0.004 nan 8.210 nan 0.000 0.408 338 F N -0.738 119.244 119.950 0.053 0.000 2.780 338 F HA -0.050 4.477 4.527 -0.001 0.000 0.299 338 F C 2.291 178.155 175.800 0.106 0.000 1.146 338 F CA 0.640 58.676 58.000 0.059 0.000 1.428 338 F CB -0.713 38.251 39.000 -0.060 0.000 1.115 338 F HN 0.120 nan 8.300 nan 0.000 0.583 339 H N 0.220 119.360 119.070 0.117 0.000 2.307 339 H HA 0.009 4.565 4.556 -0.001 0.000 0.303 339 H C 2.413 177.757 175.328 0.028 0.000 1.073 339 H CA 1.577 57.656 56.048 0.052 0.000 1.338 339 H CB 0.204 29.962 29.762 -0.007 0.000 1.389 339 H HN -0.227 nan 8.280 nan 0.000 0.503 340 R N -0.193 120.329 120.500 0.037 0.000 2.081 340 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 340 R C 2.297 178.587 176.300 -0.016 0.000 1.131 340 R CA 1.222 57.288 56.100 -0.055 0.000 0.960 340 R CB -1.245 29.053 30.300 -0.003 0.000 0.856 340 R HN 0.374 nan 8.270 nan 0.000 0.436 341 F N 1.637 121.546 119.950 -0.068 0.000 2.095 341 F HA -0.230 4.296 4.527 -0.002 0.000 0.298 341 F C 2.291 178.086 175.800 -0.008 0.000 1.104 341 F CA 1.547 59.541 58.000 -0.010 0.000 1.232 341 F CB -0.454 38.540 39.000 -0.010 0.000 0.987 341 F HN 0.063 nan 8.300 nan 0.000 0.475 342 A N 0.256 123.239 122.820 0.271 0.000 1.940 342 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 342 A C 2.373 179.907 177.584 -0.083 0.000 1.176 342 A CA 1.817 53.924 52.037 0.118 0.000 0.631 342 A CB -0.853 18.154 19.000 0.012 0.000 0.814 342 A HN 0.389 nan 8.150 nan 0.000 0.446 343 K N -0.809 119.448 120.400 -0.239 0.000 2.097 343 K HA -0.204 4.116 4.320 -0.001 0.000 0.206 343 K C 1.786 178.188 176.600 -0.330 0.000 1.049 343 K CA 1.689 57.778 56.287 -0.330 0.000 0.933 343 K CB -0.397 31.827 32.500 -0.460 0.000 0.717 343 K HN 0.684 nan 8.250 nan 0.000 0.442 344 H N -0.324 118.632 119.070 -0.190 0.000 2.403 344 H HA 0.047 4.602 4.556 -0.002 0.000 0.298 344 H C 1.991 177.188 175.328 -0.219 0.000 1.059 344 H CA 1.124 57.038 56.048 -0.225 0.000 1.363 344 H CB -0.067 29.507 29.762 -0.314 0.000 1.410 344 H HN 0.300 nan 8.280 nan 0.000 0.528 345 A N 1.347 124.089 122.820 -0.130 0.000 1.933 345 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 345 A C 2.649 180.240 177.584 0.011 0.000 1.175 345 A CA 1.625 53.634 52.037 -0.047 0.000 0.628 345 A CB -0.711 18.342 19.000 0.088 0.000 0.814 345 A HN 0.414 nan 8.150 nan 0.000 0.444 346 A N -0.638 122.172 122.820 -0.016 0.000 2.015 346 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 346 A C 2.176 179.751 177.584 -0.013 0.000 1.163 346 A CA 1.855 53.885 52.037 -0.011 0.000 0.646 346 A CB -0.358 18.613 19.000 -0.048 0.000 0.806 346 A HN 0.351 nan 8.150 nan 0.000 0.448 347 K N -1.485 118.897 120.400 -0.029 0.000 2.296 347 K HA 0.114 4.433 4.320 -0.001 0.000 0.200 347 K C 1.782 178.378 176.600 -0.007 0.000 1.048 347 K CA 1.062 57.337 56.287 -0.021 0.000 0.966 347 K CB -0.204 32.283 32.500 -0.022 0.000 0.754 347 K HN 0.378 nan 8.250 nan 0.000 0.466 348 V N 0.220 120.131 119.914 -0.004 0.000 3.212 348 V HA 0.148 4.267 4.120 -0.001 0.000 0.244 348 V C 1.792 177.902 176.094 0.026 0.000 1.151 348 V CA 0.603 62.899 62.300 -0.006 0.000 1.119 348 V CB -0.085 31.712 31.823 -0.043 0.000 0.838 348 V HN 0.276 nan 8.190 nan 0.000 0.470 349 L N 0.715 121.970 121.223 0.054 0.000 2.012 349 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 349 L C -0.115 176.801 176.870 0.075 0.000 1.073 349 L CA 1.842 56.736 54.840 0.090 0.000 0.748 349 L CB -1.971 40.169 42.059 0.135 0.000 0.891 349 L HN 0.335 nan 8.230 nan 0.000 0.431 350 P HA -0.163 nan 4.420 nan 0.000 0.220 350 P C 1.500 178.825 177.300 0.042 0.000 1.144 350 P CA 1.363 64.492 63.100 0.047 0.000 0.800 350 P CB 0.027 31.746 31.700 0.032 0.000 0.772 351 L N -3.186 118.062 121.223 0.041 0.000 2.585 351 L HA 0.317 4.657 4.340 -0.001 0.000 0.226 351 L C 1.360 178.265 176.870 0.058 0.000 1.113 351 L CA 0.416 55.280 54.840 0.040 0.000 0.876 351 L CB -0.891 41.186 42.059 0.029 0.000 1.072 351 L HN 0.026 nan 8.230 nan 0.000 0.468 352 G N 0.980 109.824 108.800 0.073 0.000 2.273 352 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.280 352 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.280 352 G C 0.810 175.822 174.900 0.187 0.000 1.047 352 G CA 0.227 45.389 45.100 0.104 0.000 0.869 352 G HN 0.208 nan 8.290 nan 0.000 0.502 353 K N -0.074 120.398 120.400 0.120 0.000 2.358 353 K HA 0.210 4.529 4.320 -0.001 0.000 0.197 353 K C 1.412 177.925 176.600 -0.146 0.000 1.025 353 K CA 0.646 56.974 56.287 0.068 0.000 1.104 353 K CB 0.868 33.369 32.500 0.001 0.000 0.855 353 K HN 0.517 nan 8.250 nan 0.000 0.531 354 G N 2.072 110.821 108.800 -0.085 0.000 2.504 354 G HA2 0.481 4.440 3.960 -0.001 0.000 0.326 354 G HA3 0.481 4.440 3.960 -0.001 0.000 0.326 354 G C -0.624 173.939 174.900 -0.562 0.000 1.073 354 G CA -0.323 44.626 45.100 -0.252 0.000 1.030 354 G HN 0.068 nan 8.290 nan 0.000 0.448 355 F N 0.724 120.159 119.950 -0.858 0.000 2.713 355 F HA 0.679 5.205 4.527 -0.001 0.000 0.311 355 F C -2.115 173.297 175.800 -0.646 0.000 1.141 355 F CA -2.540 54.893 58.000 -0.946 0.000 0.939 355 F CB 1.026 39.827 39.000 -0.332 0.000 1.325 355 F HN 0.216 nan 8.300 nan 0.000 0.453 356 Y N 1.720 122.085 120.300 0.108 0.000 2.342 356 Y HA 0.447 4.996 4.550 -0.001 0.000 0.334 356 Y C 0.233 176.337 175.900 0.341 0.000 1.067 356 Y CA -0.953 57.318 58.100 0.285 0.000 1.128 356 Y CB 1.212 39.903 38.460 0.385 0.000 1.200 356 Y HN 0.745 nan 8.280 nan 0.000 0.464 357 N N 2.710 121.674 118.700 0.440 0.000 2.515 357 N HA 0.294 5.033 4.740 -0.001 0.000 0.279 357 N C -1.208 174.244 175.510 -0.096 0.000 1.164 357 N CA -0.207 52.915 53.050 0.121 0.000 0.982 357 N CB 0.491 39.051 38.487 0.121 0.000 1.170 357 N HN 0.648 nan 8.380 nan 0.000 0.474 358 N N 1.342 119.832 118.700 -0.350 0.000 2.329 358 N HA 0.404 5.143 4.740 -0.001 0.000 0.282 358 N C -1.675 173.558 175.510 -0.461 0.000 1.198 358 N CA -0.555 52.174 53.050 -0.536 0.000 0.790 358 N CB 2.176 40.040 38.487 -1.039 0.000 1.579 358 N HN 0.379 nan 8.380 nan 0.000 0.475 359 L N 1.613 122.682 121.223 -0.258 0.000 2.376 359 L HA 0.600 4.939 4.340 -0.001 0.000 0.275 359 L C -1.256 175.654 176.870 0.066 0.000 0.987 359 L CA -0.551 54.242 54.840 -0.078 0.000 0.828 359 L CB 1.034 43.040 42.059 -0.088 0.000 1.249 359 L HN 0.418 nan 8.230 nan 0.000 0.409 360 I N 5.902 126.601 120.570 0.215 0.000 2.392 360 I HA 0.461 4.630 4.170 -0.001 0.000 0.295 360 I C -0.477 175.763 176.117 0.206 0.000 0.985 360 I CA -0.535 60.923 61.300 0.263 0.000 1.221 360 I CB 1.644 39.879 38.000 0.391 0.000 1.366 360 I HN 0.672 nan 8.210 nan 0.000 0.467 361 I N 4.061 124.738 120.570 0.179 0.000 2.534 361 I HA 0.270 4.439 4.170 -0.001 0.000 0.288 361 I C -0.522 175.705 176.117 0.183 0.000 1.077 361 I CA -0.109 61.292 61.300 0.170 0.000 1.051 361 I CB 1.966 40.037 38.000 0.119 0.000 1.234 361 I HN 0.619 nan 8.210 nan 0.000 0.425 362 S N 7.559 123.402 115.700 0.238 0.000 2.457 362 S HA 0.680 5.149 4.470 -0.001 0.000 0.289 362 S C -1.005 173.701 174.600 0.177 0.000 1.163 362 S CA -0.505 57.826 58.200 0.217 0.000 1.078 362 S CB 0.680 64.033 63.200 0.255 0.000 0.987 362 S HN 0.454 nan 8.310 nan 0.000 0.482 363 L N 3.902 125.205 121.223 0.134 0.000 2.362 363 L HA 0.760 5.100 4.340 -0.001 0.000 0.275 363 L C -0.005 177.031 176.870 0.276 0.000 0.998 363 L CA -0.528 54.389 54.840 0.128 0.000 0.820 363 L CB 1.303 43.232 42.059 -0.217 0.000 1.270 363 L HN 0.803 nan 8.230 nan 0.000 0.415 364 A N 3.277 126.315 122.820 0.362 0.000 2.318 364 A HA 0.528 4.847 4.320 -0.001 0.000 0.324 364 A C -0.202 177.611 177.584 0.382 0.000 1.170 364 A CA -0.729 51.530 52.037 0.369 0.000 0.810 364 A CB 0.667 19.832 19.000 0.275 0.000 1.198 364 A HN 0.641 nan 8.150 nan 0.000 0.484 365 K N 2.776 123.342 120.400 0.278 0.000 2.436 365 K HA 0.072 4.391 4.320 -0.001 0.000 0.282 365 K C -0.198 176.328 176.600 -0.124 0.000 1.044 365 K CA 0.218 56.447 56.287 -0.097 0.000 1.028 365 K CB 0.210 32.630 32.500 -0.133 0.000 0.919 365 K HN 0.664 nan 8.250 nan 0.000 0.474 366 K N 4.861 125.162 120.400 -0.165 0.000 2.355 366 K HA 0.100 4.419 4.320 -0.001 0.000 0.270 366 K C -2.034 174.442 176.600 -0.207 0.000 1.003 366 K CA -1.362 54.846 56.287 -0.132 0.000 0.957 366 K CB 0.258 32.705 32.500 -0.088 0.000 0.939 366 K HN 0.521 nan 8.250 nan 0.000 0.482 367 P HA 0.000 nan 4.420 nan 0.000 0.216 367 P CA 0.000 62.989 63.100 -0.186 0.000 0.800 367 P CB 0.000 31.625 31.700 -0.126 0.000 0.726