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 2pid_1_B DATA FIRST_RESID 37 DATA SEQUENCE GLLAAQKARG LFKDFFPETG TKIELPELFD RGTASFPQTI YCGFDPTADS DATA SEQUENCE LHVGHLLALL GLFHLQRAGH NVIALVGGAT ARLGDPSGRT KEREALETER DATA SEQUENCE VRANARALRL GLEALAANHQ QLFTDGRSWG SFTVLDNSAW YQKQHLVDFL DATA SEQUENCE AAVGGHFRMG TLLSRQSVQL RLKSPEGMSL AEFFYQVLQA YDFYYLFQRY DATA SEQUENCE GCRVQLGGSD QLGNIMSGYE FINKLTGEDV FGITVPLITX XXXXXXXXXX DATA SEQUENCE XXAVWLNRDK TSPFELYQFF VRQPDDSVER YLKLFTFLPL PEIDHIMQLH DATA SEQUENCE VKEPERRGPQ KRLAAEVTKL VHGREGLDSA KRCTQAL 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G C 0.000 174.911 174.900 0.019 0.000 0.946 37 G CA 0.000 45.119 45.100 0.032 0.000 0.502 38 L N 2.560 123.800 121.223 0.029 0.000 1.997 38 L HA -0.092 4.248 4.340 -0.000 0.000 0.216 38 L C 2.576 179.421 176.870 -0.041 0.000 1.074 38 L CA 2.284 57.109 54.840 -0.025 0.000 0.763 38 L CB -0.553 41.468 42.059 -0.063 0.000 0.890 38 L HN 0.655 nan 8.230 nan 0.000 0.434 39 L N -0.881 120.360 121.223 0.030 0.000 2.042 39 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 39 L C 2.679 179.571 176.870 0.037 0.000 1.076 39 L CA 1.334 56.201 54.840 0.045 0.000 0.749 39 L CB -0.869 41.102 42.059 -0.146 0.000 0.893 39 L HN 0.460 nan 8.230 nan 0.000 0.432 40 A N -0.148 122.686 122.820 0.024 0.000 1.877 40 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 40 A C 2.525 180.102 177.584 -0.012 0.000 1.186 40 A CA 1.781 53.840 52.037 0.036 0.000 0.620 40 A CB -0.792 18.229 19.000 0.035 0.000 0.822 40 A HN 0.417 nan 8.150 nan 0.000 0.443 41 A N -1.054 121.735 122.820 -0.050 0.000 1.865 41 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 41 A C 2.085 179.558 177.584 -0.185 0.000 1.191 41 A CA 1.881 53.863 52.037 -0.092 0.000 0.623 41 A CB -0.578 18.369 19.000 -0.090 0.000 0.826 41 A HN 0.473 nan 8.150 nan 0.000 0.444 42 Q N -0.349 119.256 119.800 -0.325 0.000 2.224 42 Q HA -0.149 4.191 4.340 -0.000 0.000 0.203 42 Q C 1.971 177.800 176.000 -0.284 0.000 0.970 42 Q CA 1.736 57.192 55.803 -0.579 0.000 0.865 42 Q CB -0.418 27.475 28.738 -1.409 0.000 0.922 42 Q HN 0.854 nan 8.270 nan 0.000 0.445 43 K N 0.418 120.771 120.400 -0.080 0.000 2.097 43 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 43 K C 1.941 178.539 176.600 -0.003 0.000 1.050 43 K CA 1.024 57.336 56.287 0.042 0.000 0.938 43 K CB -0.000 32.573 32.500 0.123 0.000 0.718 43 K HN 0.091 nan 8.250 nan 0.000 0.442 44 A N 1.830 124.631 122.820 -0.031 0.000 1.902 44 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 44 A C 2.020 179.579 177.584 -0.041 0.000 1.181 44 A CA 1.357 53.380 52.037 -0.024 0.000 0.623 44 A CB -0.415 18.570 19.000 -0.025 0.000 0.818 44 A HN 0.376 nan 8.150 nan 0.000 0.443 45 R N -1.694 118.749 120.500 -0.094 0.000 2.235 45 R HA 0.141 4.481 4.340 -0.000 0.000 0.213 45 R C 1.470 177.725 176.300 -0.076 0.000 1.059 45 R CA 0.644 56.684 56.100 -0.099 0.000 0.997 45 R CB -0.178 30.009 30.300 -0.188 0.000 0.884 45 R HN 0.741 nan 8.270 nan 0.000 0.462 46 G N 0.365 109.128 108.800 -0.061 0.000 2.175 46 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 46 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 46 G C 0.634 175.517 174.900 -0.028 0.000 0.982 46 G CA 0.037 45.125 45.100 -0.021 0.000 0.641 46 G HN 0.267 nan 8.290 nan 0.000 0.527 47 L N -0.536 120.628 121.223 -0.098 0.000 2.044 47 L HA 0.275 4.615 4.340 -0.000 0.000 0.205 47 L C 0.790 177.801 176.870 0.234 0.000 1.075 47 L CA 1.138 55.940 54.840 -0.064 0.000 0.747 47 L CB -0.158 41.726 42.059 -0.292 0.000 0.903 47 L HN 0.174 nan 8.230 nan 0.000 0.435 48 F N 0.856 120.766 119.950 -0.066 0.000 2.334 48 F HA 0.184 4.711 4.527 0.000 0.000 0.365 48 F C 1.234 177.063 175.800 0.049 0.000 1.124 48 F CA -0.676 57.324 58.000 0.001 0.000 1.166 48 F CB 0.451 39.461 39.000 0.017 0.000 1.355 48 F HN -0.034 nan 8.300 nan 0.000 0.532 49 K N 0.671 121.200 120.400 0.216 0.000 2.228 49 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 49 K C -0.153 176.531 176.600 0.139 0.000 1.051 49 K CA 0.903 57.274 56.287 0.139 0.000 0.960 49 K CB 0.346 32.897 32.500 0.085 0.000 0.743 49 K HN 0.585 nan 8.250 nan 0.000 0.458 50 D N -1.385 119.118 120.400 0.170 0.000 2.654 50 D HA 0.249 4.889 4.640 -0.000 0.000 0.231 50 D C -1.726 174.719 176.300 0.243 0.000 1.239 50 D CA -0.720 53.373 54.000 0.154 0.000 0.790 50 D CB 1.083 41.966 40.800 0.138 0.000 1.480 50 D HN -0.017 nan 8.370 nan 0.000 0.442 51 F N 0.712 120.746 119.950 0.141 0.000 2.641 51 F HA 0.859 5.386 4.527 -0.000 0.000 0.308 51 F C -1.889 173.966 175.800 0.092 0.000 1.105 51 F CA -1.235 56.733 58.000 -0.054 0.000 0.964 51 F CB 1.128 40.078 39.000 -0.083 0.000 1.294 51 F HN 0.236 nan 8.300 nan 0.000 0.442 52 F N -1.038 119.030 119.950 0.197 0.000 2.719 52 F HA 0.842 5.369 4.527 -0.000 0.000 0.309 52 F C -3.418 172.447 175.800 0.107 0.000 1.138 52 F CA -2.896 55.135 58.000 0.050 0.000 0.943 52 F CB 0.927 39.853 39.000 -0.123 0.000 1.304 52 F HN 0.269 nan 8.300 nan 0.000 0.445 53 P HA 0.131 nan 4.420 nan 0.000 0.271 53 P C 0.388 177.829 177.300 0.236 0.000 1.218 53 P CA -0.039 63.116 63.100 0.091 0.000 0.780 53 P CB 0.829 32.479 31.700 -0.084 0.000 0.901 54 E N 1.734 121.997 120.200 0.104 0.000 2.076 54 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 54 E C 0.286 176.966 176.600 0.133 0.000 0.979 54 E CA 1.454 57.894 56.400 0.067 0.000 0.807 54 E CB -0.625 29.040 29.700 -0.059 0.000 0.761 54 E HN 0.526 nan 8.360 nan 0.000 0.454 55 T N -5.378 109.237 114.554 0.102 0.000 2.671 55 T HA 0.544 4.894 4.350 -0.000 0.000 0.300 55 T C 0.666 175.418 174.700 0.086 0.000 1.238 55 T CA -0.407 61.751 62.100 0.098 0.000 1.020 55 T CB 1.449 70.356 68.868 0.064 0.000 1.503 55 T HN 0.413 nan 8.240 nan 0.000 0.497 56 G N -0.166 108.679 108.800 0.074 0.000 2.137 56 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.237 56 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.237 56 G C 0.014 174.958 174.900 0.073 0.000 1.002 56 G CA 0.363 45.500 45.100 0.061 0.000 0.702 56 G HN 1.249 nan 8.290 nan 0.000 0.515 57 T N -1.047 113.566 114.554 0.100 0.000 2.876 57 T HA 0.558 4.908 4.350 -0.000 0.000 0.289 57 T C 1.602 176.365 174.700 0.104 0.000 1.014 57 T CA 0.004 62.174 62.100 0.117 0.000 0.986 57 T CB 0.993 69.993 68.868 0.219 0.000 1.021 57 T HN 0.142 nan 8.240 nan 0.000 0.458 58 K N 2.021 122.471 120.400 0.083 0.000 2.107 58 K HA -0.106 4.214 4.320 -0.000 0.000 0.211 58 K C 0.599 177.243 176.600 0.074 0.000 1.049 58 K CA 1.406 57.732 56.287 0.066 0.000 0.927 58 K CB -0.089 32.443 32.500 0.054 0.000 0.714 58 K HN 0.487 nan 8.250 nan 0.000 0.452 59 I N 0.702 121.335 120.570 0.105 0.000 2.569 59 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 59 I C -1.046 175.123 176.117 0.088 0.000 1.088 59 I CA -0.640 60.706 61.300 0.076 0.000 1.047 59 I CB 1.923 39.958 38.000 0.059 0.000 1.237 59 I HN -0.008 nan 8.210 nan 0.000 0.421 60 E N 5.890 126.097 120.200 0.011 0.000 2.349 60 E HA 0.189 4.539 4.350 -0.000 0.000 0.262 60 E C 0.815 177.193 176.600 -0.369 0.000 1.088 60 E CA -0.514 55.851 56.400 -0.058 0.000 0.899 60 E CB 1.246 30.947 29.700 0.003 0.000 1.044 60 E HN 0.675 nan 8.360 nan 0.000 0.420 61 L N 2.312 123.117 121.223 -0.697 0.000 1.990 61 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 61 L C -0.790 175.610 176.870 -0.784 0.000 1.072 61 L CA 1.938 56.098 54.840 -1.133 0.000 0.755 61 L CB -1.101 40.262 42.059 -1.160 0.000 0.889 61 L HN 0.444 nan 8.230 nan 0.000 0.432 62 P HA -0.195 nan 4.420 nan 0.000 0.215 62 P C 1.082 178.330 177.300 -0.087 0.000 1.157 62 P CA 1.451 64.433 63.100 -0.197 0.000 0.874 62 P CB 0.083 31.712 31.700 -0.118 0.000 0.790 63 E N -1.305 118.833 120.200 -0.104 0.000 2.208 63 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 63 E C 1.781 178.374 176.600 -0.012 0.000 0.988 63 E CA 0.460 56.844 56.400 -0.028 0.000 0.828 63 E CB -1.045 28.644 29.700 -0.019 0.000 0.763 63 E HN 0.101 nan 8.360 nan 0.000 0.478 64 L N -0.519 120.618 121.223 -0.145 0.000 2.093 64 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 64 L C 1.471 178.381 176.870 0.067 0.000 1.085 64 L CA 1.441 56.207 54.840 -0.124 0.000 0.755 64 L CB -0.191 41.640 42.059 -0.381 0.000 0.904 64 L HN 0.078 nan 8.230 nan 0.000 0.435 65 F N -0.715 119.240 119.950 0.007 0.000 2.367 65 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 65 F C 1.260 177.288 175.800 0.379 0.000 1.094 65 F CA -0.260 57.836 58.000 0.160 0.000 1.409 65 F CB -0.932 38.063 39.000 -0.009 0.000 1.064 65 F HN 0.067 nan 8.300 nan 0.000 0.528 66 D N 0.971 121.586 120.400 0.358 0.000 2.533 66 D HA -0.082 4.558 4.640 -0.000 0.000 0.236 66 D C 1.331 177.712 176.300 0.134 0.000 1.137 66 D CA 0.252 54.369 54.000 0.195 0.000 0.867 66 D CB 0.783 41.639 40.800 0.094 0.000 1.170 66 D HN 0.194 nan 8.370 nan 0.000 0.474 67 R N 2.383 122.769 120.500 -0.190 0.000 2.115 67 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 67 R C 2.047 178.151 176.300 -0.326 0.000 1.111 67 R CA 1.163 56.808 56.100 -0.759 0.000 0.976 67 R CB -0.016 29.738 30.300 -0.910 0.000 0.870 67 R HN 0.530 nan 8.270 nan 0.000 0.445 68 G N 0.312 109.024 108.800 -0.147 0.000 2.459 68 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.213 68 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.213 68 G C 0.638 175.533 174.900 -0.009 0.000 1.155 68 G CA 0.604 45.661 45.100 -0.071 0.000 0.811 68 G HN 0.385 nan 8.290 nan 0.000 0.534 69 T N -2.356 112.209 114.554 0.020 0.000 2.929 69 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 69 T C 0.649 175.392 174.700 0.072 0.000 1.014 69 T CA 0.573 62.696 62.100 0.039 0.000 1.051 69 T CB 2.104 70.991 68.868 0.032 0.000 1.028 69 T HN 1.615 nan 8.240 nan 0.000 0.485 70 A N 2.339 125.197 122.820 0.064 0.000 5.938 70 A HA -0.009 4.311 4.320 -0.000 0.000 0.284 70 A C 0.860 178.512 177.584 0.113 0.000 1.994 70 A CA 0.727 52.810 52.037 0.077 0.000 0.717 70 A CB -2.361 16.681 19.000 0.070 0.000 1.191 70 A HN 2.472 nan 8.150 nan 0.000 0.377 71 S N -1.059 114.718 115.700 0.127 0.000 2.624 71 S HA 0.744 5.214 4.470 -0.000 0.000 0.263 71 S C -0.409 174.362 174.600 0.285 0.000 1.287 71 S CA 0.665 58.962 58.200 0.161 0.000 0.990 71 S CB 1.390 64.659 63.200 0.115 0.000 0.950 71 S HN 2.198 nan 8.310 nan 0.000 0.561 72 F N 0.845 120.854 119.950 0.098 0.000 2.680 72 F HA 0.488 5.015 4.527 0.000 0.000 0.315 72 F C -2.776 173.078 175.800 0.090 0.000 1.099 72 F CA -1.085 56.988 58.000 0.123 0.000 1.033 72 F CB 1.089 40.142 39.000 0.088 0.000 1.285 72 F HN 0.713 nan 8.300 nan 0.000 0.457 73 P HA 0.435 nan 4.420 nan 0.000 0.280 73 P C -1.458 175.754 177.300 -0.146 0.000 1.272 73 P CA -0.537 61.956 63.100 -1.013 0.000 0.819 73 P CB 1.370 32.446 31.700 -1.040 0.000 1.122 74 Q N -0.189 119.754 119.800 0.239 0.000 2.199 74 Q HA 0.448 4.788 4.340 -0.000 0.000 0.232 74 Q C -0.337 175.761 176.000 0.163 0.000 0.969 74 Q CA -0.007 55.913 55.803 0.194 0.000 0.925 74 Q CB 0.657 29.512 28.738 0.195 0.000 1.198 74 Q HN 0.416 nan 8.270 nan 0.000 0.494 75 T N 1.152 115.795 114.554 0.148 0.000 2.812 75 T HA 0.666 5.016 4.350 -0.000 0.000 0.282 75 T C -0.466 174.334 174.700 0.167 0.000 0.990 75 T CA -0.373 61.806 62.100 0.132 0.000 0.960 75 T CB 0.542 69.475 68.868 0.109 0.000 0.948 75 T HN 0.243 nan 8.240 nan 0.000 0.438 76 I N 3.714 124.364 120.570 0.134 0.000 2.608 76 I HA 0.573 4.743 4.170 -0.000 0.000 0.295 76 I C -0.758 175.428 176.117 0.115 0.000 1.049 76 I CA -1.062 60.311 61.300 0.122 0.000 1.063 76 I CB 1.672 39.710 38.000 0.062 0.000 1.248 76 I HN 0.685 nan 8.210 nan 0.000 0.424 77 Y N 4.450 124.696 120.300 -0.090 0.000 2.570 77 Y HA 0.849 5.399 4.550 -0.000 0.000 0.345 77 Y C -1.109 174.689 175.900 -0.170 0.000 1.014 77 Y CA -1.656 56.373 58.100 -0.118 0.000 1.063 77 Y CB 1.679 40.082 38.460 -0.095 0.000 1.272 77 Y HN 0.766 nan 8.280 nan 0.000 0.477 78 C N 3.105 122.276 119.300 -0.216 0.000 2.535 78 C HA 0.890 5.350 4.460 -0.000 0.000 0.319 78 C C 0.327 175.087 174.990 -0.383 0.000 1.171 78 C CA 0.041 58.764 59.018 -0.492 0.000 1.394 78 C CB 0.386 27.881 27.740 -0.409 0.000 1.990 78 C HN 1.311 nan 8.230 nan 0.000 0.466 79 G N 3.609 112.127 108.800 -0.471 0.000 2.377 79 G HA2 0.693 4.653 3.960 -0.000 0.000 0.299 79 G HA3 0.693 4.653 3.960 -0.000 0.000 0.299 79 G C -1.286 173.239 174.900 -0.625 0.000 1.150 79 G CA -0.157 44.799 45.100 -0.240 0.000 0.847 79 G HN 0.635 nan 8.290 nan 0.000 0.501 80 F N 0.513 120.450 119.950 -0.021 0.000 2.539 80 F HA 0.288 4.815 4.527 -0.000 0.000 0.328 80 F C -0.446 175.308 175.800 -0.077 0.000 1.148 80 F CA -1.008 56.918 58.000 -0.123 0.000 0.940 80 F CB 2.429 41.322 39.000 -0.179 0.000 1.194 80 F HN 0.214 nan 8.300 nan 0.000 0.438 81 D N 5.168 125.604 120.400 0.060 0.000 2.280 81 D HA 0.218 4.858 4.640 -0.000 0.000 0.243 81 D C -2.095 174.243 176.300 0.063 0.000 1.129 81 D CA -1.757 52.293 54.000 0.083 0.000 0.848 81 D CB 1.435 42.307 40.800 0.121 0.000 1.107 81 D HN 0.165 nan 8.370 nan 0.000 0.471 82 P HA 0.024 nan 4.420 nan 0.000 0.230 82 P C 0.627 177.966 177.300 0.064 0.000 1.791 82 P CA -0.044 63.086 63.100 0.051 0.000 1.020 82 P CB -0.451 31.266 31.700 0.028 0.000 1.977 83 T N -1.967 112.647 114.554 0.101 0.000 3.088 83 T HA 0.322 4.671 4.350 -0.000 0.000 0.259 83 T C 0.817 175.586 174.700 0.114 0.000 1.122 83 T CA 0.122 62.286 62.100 0.107 0.000 1.095 83 T CB 0.195 69.143 68.868 0.133 0.000 0.930 83 T HN 0.289 nan 8.240 nan 0.000 0.508 84 A N 1.752 124.650 122.820 0.130 0.000 2.527 84 A HA 0.575 4.895 4.320 -0.000 0.000 0.293 84 A C -0.096 177.481 177.584 -0.011 0.000 1.117 84 A CA -0.406 51.667 52.037 0.061 0.000 0.723 84 A CB 1.113 20.227 19.000 0.190 0.000 1.313 84 A HN 0.283 nan 8.150 nan 0.000 0.411 85 D N 0.187 120.508 120.400 -0.132 0.000 2.413 85 D HA 0.209 4.849 4.640 -0.000 0.000 0.237 85 D C 0.018 176.258 176.300 -0.098 0.000 1.171 85 D CA 0.581 54.520 54.000 -0.101 0.000 0.839 85 D CB 0.295 41.024 40.800 -0.118 0.000 0.950 85 D HN 0.378 nan 8.370 nan 0.000 0.499 86 S N -0.575 115.099 115.700 -0.044 0.000 2.552 86 S HA 0.442 4.912 4.470 -0.000 0.000 0.272 86 S C -0.976 173.869 174.600 0.408 0.000 1.150 86 S CA -0.849 57.418 58.200 0.111 0.000 0.849 86 S CB 0.844 64.057 63.200 0.021 0.000 1.113 86 S HN 0.146 nan 8.310 nan 0.000 0.458 87 L N 3.341 124.771 121.223 0.345 0.000 2.468 87 L HA 0.632 4.972 4.340 -0.000 0.000 0.254 87 L C 0.248 177.412 176.870 0.491 0.000 1.171 87 L CA -0.639 54.437 54.840 0.393 0.000 0.809 87 L CB 0.600 42.745 42.059 0.145 0.000 1.155 87 L HN 0.933 nan 8.230 nan 0.000 0.473 88 H N -2.719 116.538 119.070 0.312 0.000 2.931 88 H HA 0.336 4.892 4.556 -0.000 0.000 0.331 88 H C 0.362 175.614 175.328 -0.127 0.000 1.273 88 H CA -1.014 54.966 56.048 -0.115 0.000 1.171 88 H CB 0.517 29.890 29.762 -0.648 0.000 1.898 88 H HN 0.096 nan 8.280 nan 0.000 0.562 89 V N 0.635 120.590 119.914 0.069 0.000 2.453 89 V HA -0.237 3.883 4.120 -0.000 0.000 0.252 89 V C 2.335 178.575 176.094 0.244 0.000 1.068 89 V CA 2.694 65.058 62.300 0.108 0.000 1.070 89 V CB -1.147 30.533 31.823 -0.239 0.000 0.664 89 V HN 1.018 nan 8.190 nan 0.000 0.461 90 G N -1.425 107.536 108.800 0.268 0.000 2.402 90 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 90 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 90 G C 1.262 176.198 174.900 0.060 0.000 1.162 90 G CA 0.906 46.093 45.100 0.146 0.000 0.777 90 G HN 0.653 nan 8.290 nan 0.000 0.539 91 H N -0.700 118.373 119.070 0.005 0.000 2.456 91 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 91 H C 2.349 177.732 175.328 0.093 0.000 1.079 91 H CA 0.503 56.573 56.048 0.036 0.000 1.322 91 H CB 0.089 29.820 29.762 -0.052 0.000 1.388 91 H HN 0.266 nan 8.280 nan 0.000 0.538 92 L N 0.335 121.660 121.223 0.169 0.000 2.079 92 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 92 L C 1.969 178.818 176.870 -0.036 0.000 1.081 92 L CA 1.152 56.048 54.840 0.093 0.000 0.752 92 L CB -0.469 41.726 42.059 0.226 0.000 0.896 92 L HN 0.215 nan 8.230 nan 0.000 0.433 93 L N -0.608 120.558 121.223 -0.096 0.000 2.046 93 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 93 L C 2.566 179.375 176.870 -0.102 0.000 1.077 93 L CA 2.019 56.708 54.840 -0.252 0.000 0.747 93 L CB -1.045 40.839 42.059 -0.292 0.000 0.896 93 L HN 0.314 nan 8.230 nan 0.000 0.432 94 A N -1.155 121.662 122.820 -0.004 0.000 1.902 94 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 94 A C 2.316 179.932 177.584 0.054 0.000 1.181 94 A CA 1.706 53.755 52.037 0.019 0.000 0.623 94 A CB -0.807 18.203 19.000 0.017 0.000 0.818 94 A HN 0.415 nan 8.150 nan 0.000 0.443 95 L N -0.542 120.718 121.223 0.061 0.000 2.056 95 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 95 L C 2.458 179.018 176.870 -0.517 0.000 1.078 95 L CA 1.396 56.112 54.840 -0.206 0.000 0.749 95 L CB -0.404 41.436 42.059 -0.364 0.000 0.901 95 L HN 0.430 nan 8.230 nan 0.000 0.433 96 L N -0.687 120.347 121.223 -0.316 0.000 2.083 96 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 96 L C 2.576 179.494 176.870 0.080 0.000 1.083 96 L CA 1.223 55.956 54.840 -0.179 0.000 0.752 96 L CB -0.999 40.953 42.059 -0.177 0.000 0.899 96 L HN 0.342 nan 8.230 nan 0.000 0.433 97 G N 0.081 108.951 108.800 0.115 0.000 2.421 97 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 97 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 97 G C 1.603 176.665 174.900 0.270 0.000 1.171 97 G CA 0.576 45.887 45.100 0.351 0.000 0.775 97 G HN 0.227 nan 8.290 nan 0.000 0.543 98 L N -0.524 120.744 121.223 0.076 0.000 2.017 98 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 98 L C 2.773 179.759 176.870 0.194 0.000 1.073 98 L CA 0.844 55.738 54.840 0.090 0.000 0.745 98 L CB -0.542 41.547 42.059 0.050 0.000 0.894 98 L HN 0.072 nan 8.230 nan 0.000 0.432 99 F N 0.197 120.154 119.950 0.012 0.000 2.126 99 F HA -0.242 4.285 4.527 0.000 0.000 0.299 99 F C 2.604 178.273 175.800 -0.218 0.000 1.096 99 F CA 1.431 59.294 58.000 -0.228 0.000 1.255 99 F CB -1.319 37.329 39.000 -0.587 0.000 0.997 99 F HN 0.159 nan 8.300 nan 0.000 0.479 100 H N -0.647 118.526 119.070 0.171 0.000 2.353 100 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 100 H C 2.307 177.626 175.328 -0.016 0.000 1.090 100 H CA 1.556 57.632 56.048 0.047 0.000 1.327 100 H CB -0.343 29.400 29.762 -0.031 0.000 1.383 100 H HN 0.146 nan 8.280 nan 0.000 0.508 101 L N 0.059 121.384 121.223 0.171 0.000 2.093 101 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 101 L C 2.578 179.505 176.870 0.096 0.000 1.085 101 L CA 1.274 56.160 54.840 0.077 0.000 0.755 101 L CB -0.356 41.718 42.059 0.026 0.000 0.904 101 L HN 0.379 nan 8.230 nan 0.000 0.435 102 Q N 0.397 120.245 119.800 0.081 0.000 2.167 102 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 102 Q C 2.272 178.170 176.000 -0.169 0.000 0.970 102 Q CA 1.221 57.058 55.803 0.056 0.000 0.855 102 Q CB 0.161 29.012 28.738 0.188 0.000 0.911 102 Q HN 0.427 nan 8.270 nan 0.000 0.438 103 R N -0.464 119.776 120.500 -0.433 0.000 2.148 103 R HA 0.006 4.346 4.340 -0.000 0.000 0.223 103 R C 1.799 177.952 176.300 -0.246 0.000 1.088 103 R CA 0.923 56.519 56.100 -0.840 0.000 0.985 103 R CB -0.037 29.761 30.300 -0.837 0.000 0.880 103 R HN 0.140 nan 8.270 nan 0.000 0.451 104 A N 0.004 122.773 122.820 -0.085 0.000 2.259 104 A HA 0.283 4.603 4.320 -0.000 0.000 0.208 104 A C 1.304 178.890 177.584 0.003 0.000 1.201 104 A CA 0.663 52.711 52.037 0.017 0.000 0.824 104 A CB -0.137 18.905 19.000 0.070 0.000 0.838 104 A HN 0.428 nan 8.150 nan 0.000 0.485 105 G N -1.426 107.369 108.800 -0.008 0.000 2.176 105 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.232 105 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.232 105 G C 0.109 174.808 174.900 -0.335 0.000 0.986 105 G CA 0.150 45.238 45.100 -0.021 0.000 0.643 105 G HN 0.653 nan 8.290 nan 0.000 0.522 106 H N 0.622 119.655 119.070 -0.060 0.000 2.488 106 H HA 0.347 4.903 4.556 0.000 0.000 0.347 106 H C 0.468 175.778 175.328 -0.029 0.000 1.174 106 H CA -0.157 55.816 56.048 -0.126 0.000 1.307 106 H CB 0.564 30.264 29.762 -0.103 0.000 1.517 106 H HN 0.358 nan 8.280 nan 0.000 0.554 107 N N 0.237 118.997 118.700 0.100 0.000 2.499 107 N HA 0.290 5.030 4.740 -0.000 0.000 0.281 107 N C -0.888 174.672 175.510 0.082 0.000 1.098 107 N CA -0.403 52.696 53.050 0.081 0.000 0.979 107 N CB 1.450 39.963 38.487 0.043 0.000 1.121 107 N HN 0.097 nan 8.380 nan 0.000 0.466 108 V N 3.121 123.070 119.914 0.058 0.000 2.735 108 V HA 0.473 4.593 4.120 -0.000 0.000 0.310 108 V C -0.385 175.609 176.094 -0.167 0.000 1.061 108 V CA -0.643 61.657 62.300 0.001 0.000 0.913 108 V CB 1.878 33.752 31.823 0.086 0.000 1.005 108 V HN 0.541 nan 8.190 nan 0.000 0.428 109 I N 3.366 123.848 120.570 -0.146 0.000 2.465 109 I HA 0.699 4.869 4.170 -0.000 0.000 0.291 109 I C 0.120 176.155 176.117 -0.137 0.000 1.014 109 I CA -0.649 60.528 61.300 -0.205 0.000 1.093 109 I CB 1.991 39.914 38.000 -0.128 0.000 1.267 109 I HN 0.671 nan 8.210 nan 0.000 0.431 110 A N 7.036 129.708 122.820 -0.248 0.000 2.256 110 A HA 0.606 4.926 4.320 -0.000 0.000 0.317 110 A C -0.902 176.765 177.584 0.138 0.000 1.318 110 A CA -0.426 51.629 52.037 0.030 0.000 0.894 110 A CB 0.586 19.523 19.000 -0.104 0.000 1.165 110 A HN 0.585 nan 8.150 nan 0.000 0.525 111 L N 4.848 126.236 121.223 0.275 0.000 2.265 111 L HA 0.555 4.895 4.340 -0.000 0.000 0.288 111 L C -0.005 177.007 176.870 0.235 0.000 1.058 111 L CA -0.220 54.759 54.840 0.232 0.000 0.809 111 L CB 1.379 43.617 42.059 0.297 0.000 1.179 111 L HN 0.599 nan 8.230 nan 0.000 0.429 112 V N 2.562 122.555 119.914 0.132 0.000 2.406 112 V HA 0.625 4.745 4.120 -0.000 0.000 0.272 112 V C 0.844 176.960 176.094 0.036 0.000 1.043 112 V CA -0.148 62.214 62.300 0.103 0.000 0.915 112 V CB 0.675 32.528 31.823 0.050 0.000 0.988 112 V HN 0.913 nan 8.190 nan 0.000 0.466 113 G N 3.708 112.543 108.800 0.059 0.000 3.197 113 G HA2 0.370 4.330 3.960 -0.000 0.000 0.257 113 G HA3 0.370 4.330 3.960 -0.000 0.000 0.257 113 G C 0.984 175.877 174.900 -0.012 0.000 0.835 113 G CA 0.178 45.292 45.100 0.024 0.000 2.001 113 G HN 1.248 nan 8.290 nan 0.000 0.625 114 G N 0.901 109.667 108.800 -0.057 0.000 2.448 114 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.219 114 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.219 114 G C 1.667 176.523 174.900 -0.074 0.000 1.127 114 G CA 1.378 46.441 45.100 -0.061 0.000 0.766 114 G HN 0.669 nan 8.290 nan 0.000 0.552 115 A N 0.619 123.380 122.820 -0.098 0.000 1.887 115 A HA 0.118 4.438 4.320 -0.000 0.000 0.212 115 A C 2.618 180.110 177.584 -0.154 0.000 1.198 115 A CA 2.089 54.047 52.037 -0.132 0.000 0.628 115 A CB -0.816 18.112 19.000 -0.119 0.000 0.847 115 A HN 0.386 nan 8.150 nan 0.000 0.449 116 T N -1.153 113.320 114.554 -0.134 0.000 2.788 116 T HA -0.002 4.348 4.350 -0.000 0.000 0.268 116 T C 1.905 176.660 174.700 0.093 0.000 1.044 116 T CA 1.466 63.485 62.100 -0.134 0.000 1.139 116 T CB -0.585 68.165 68.868 -0.198 0.000 0.867 116 T HN 0.524 nan 8.240 nan 0.000 0.454 117 A N 1.667 124.536 122.820 0.081 0.000 2.125 117 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 117 A C 2.496 180.116 177.584 0.059 0.000 1.156 117 A CA 0.776 52.872 52.037 0.099 0.000 0.671 117 A CB -0.601 18.437 19.000 0.064 0.000 0.794 117 A HN 0.425 nan 8.150 nan 0.000 0.459 118 R N -1.267 119.240 120.500 0.012 0.000 2.148 118 R HA -0.052 4.288 4.340 -0.000 0.000 0.227 118 R C 1.319 177.624 176.300 0.008 0.000 1.103 118 R CA 1.080 57.173 56.100 -0.011 0.000 0.983 118 R CB -0.259 30.006 30.300 -0.059 0.000 0.874 118 R HN 0.454 nan 8.270 nan 0.000 0.451 119 L N -1.391 119.863 121.223 0.050 0.000 2.276 119 L HA 0.264 4.604 4.340 -0.000 0.000 0.194 119 L C 0.796 177.743 176.870 0.127 0.000 1.099 119 L CA 1.230 56.126 54.840 0.093 0.000 0.800 119 L CB -0.272 41.872 42.059 0.141 0.000 0.994 119 L HN 0.297 nan 8.230 nan 0.000 0.475 120 G N 0.386 109.313 108.800 0.212 0.000 3.367 120 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.686 120 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.686 120 G C -1.076 173.642 174.900 -0.304 0.000 1.146 120 G CA -0.690 44.430 45.100 0.034 0.000 0.913 120 G HN 0.109 nan 8.290 nan 0.000 0.554 121 D N 3.194 123.151 120.400 -0.739 0.000 2.371 121 D HA 0.380 5.020 4.640 -0.000 0.000 0.256 121 D C -0.112 175.885 176.300 -0.505 0.000 1.193 121 D CA -1.673 51.553 54.000 -1.289 0.000 0.881 121 D CB 1.442 41.679 40.800 -0.939 0.000 1.143 121 D HN 0.168 nan 8.370 nan 0.000 0.473 122 P HA 0.002 nan 4.420 nan 0.000 0.240 122 P C -0.094 177.140 177.300 -0.109 0.000 1.190 122 P CA -0.195 62.814 63.100 -0.151 0.000 0.781 122 P CB 0.242 31.902 31.700 -0.068 0.000 0.931 123 S N 0.712 116.330 115.700 -0.137 0.000 2.642 123 S HA 0.237 4.707 4.470 -0.000 0.000 0.308 123 S C 1.505 176.075 174.600 -0.051 0.000 1.255 123 S CA 0.970 59.125 58.200 -0.075 0.000 1.057 123 S CB -0.835 62.322 63.200 -0.072 0.000 0.785 123 S HN 0.504 nan 8.310 nan 0.000 0.500 124 G N 2.064 110.847 108.800 -0.029 0.000 2.305 124 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.287 124 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.287 124 G C -0.042 174.846 174.900 -0.020 0.000 1.036 124 G CA 0.824 45.912 45.100 -0.020 0.000 0.887 124 G HN 0.807 nan 8.290 nan 0.000 0.505 125 R N -1.971 118.517 120.500 -0.020 0.000 2.752 125 R HA 0.657 4.997 4.340 -0.000 0.000 0.271 125 R C 1.201 177.495 176.300 -0.010 0.000 1.026 125 R CA -0.038 56.053 56.100 -0.016 0.000 0.901 125 R CB 0.624 30.911 30.300 -0.022 0.000 1.243 125 R HN 0.300 nan 8.270 nan 0.000 0.463 126 T N -2.254 112.296 114.554 -0.007 0.000 3.004 126 T HA 0.359 4.709 4.350 -0.000 0.000 0.266 126 T C -0.034 174.665 174.700 -0.001 0.000 0.986 126 T CA -0.238 61.861 62.100 -0.003 0.000 0.902 126 T CB 0.315 69.182 68.868 -0.002 0.000 1.118 126 T HN 0.288 nan 8.240 nan 0.000 0.522 127 K N 1.854 122.252 120.400 -0.003 0.000 2.182 127 K HA 0.430 4.750 4.320 -0.000 0.000 0.262 127 K C -0.597 176.002 176.600 -0.000 0.000 0.957 127 K CA -0.516 55.771 56.287 -0.000 0.000 0.842 127 K CB 2.134 34.635 32.500 0.001 0.000 1.099 127 K HN 0.203 nan 8.250 nan 0.000 0.438 128 E N 4.291 124.493 120.200 0.003 0.000 2.104 128 E HA -0.007 4.343 4.350 -0.000 0.000 0.278 128 E C -0.488 176.115 176.600 0.006 0.000 1.127 128 E CA -0.513 55.891 56.400 0.005 0.000 0.897 128 E CB 0.403 30.108 29.700 0.009 0.000 1.043 128 E HN 0.353 nan 8.360 nan 0.000 0.410 129 R N 3.393 123.895 120.500 0.004 0.000 2.640 129 R HA 0.037 4.377 4.340 -0.000 0.000 0.270 129 R C -0.535 175.772 176.300 0.013 0.000 1.024 129 R CA 0.168 56.274 56.100 0.010 0.000 1.085 129 R CB 0.282 30.587 30.300 0.009 0.000 0.963 129 R HN 0.424 nan 8.270 nan 0.000 0.426 130 E N 1.981 122.191 120.200 0.016 0.000 2.001 130 E HA 0.213 4.563 4.350 -0.000 0.000 0.279 130 E C -0.063 176.546 176.600 0.016 0.000 1.045 130 E CA -0.494 55.914 56.400 0.014 0.000 0.833 130 E CB 1.211 30.919 29.700 0.013 0.000 1.077 130 E HN 0.677 nan 8.360 nan 0.000 0.397 131 A N 4.385 127.213 122.820 0.014 0.000 2.613 131 A HA 0.000 4.320 4.320 -0.000 0.000 0.230 131 A C 0.176 177.766 177.584 0.010 0.000 1.051 131 A CA 0.325 52.370 52.037 0.013 0.000 0.754 131 A CB 0.175 19.179 19.000 0.007 0.000 0.979 131 A HN 0.626 nan 8.150 nan 0.000 0.510 132 L N 0.638 121.868 121.223 0.011 0.000 2.376 132 L HA 0.433 4.773 4.340 -0.000 0.000 0.267 132 L C 0.232 177.101 176.870 -0.002 0.000 1.035 132 L CA -0.977 53.867 54.840 0.007 0.000 0.800 132 L CB 0.631 42.697 42.059 0.011 0.000 1.290 132 L HN 0.721 nan 8.230 nan 0.000 0.462 133 E N -0.414 119.783 120.200 -0.005 0.000 2.383 133 E HA 0.075 4.425 4.350 -0.000 0.000 0.264 133 E C 0.765 177.356 176.600 -0.015 0.000 1.050 133 E CA -0.112 56.281 56.400 -0.011 0.000 0.896 133 E CB 0.668 30.362 29.700 -0.011 0.000 0.982 133 E HN 0.467 nan 8.360 nan 0.000 0.424 134 T N 2.177 116.718 114.554 -0.021 0.000 2.665 134 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 134 T C 1.228 175.914 174.700 -0.023 0.000 1.035 134 T CA 1.451 63.535 62.100 -0.026 0.000 1.151 134 T CB -0.125 68.724 68.868 -0.032 0.000 0.862 134 T HN 0.443 nan 8.240 nan 0.000 0.438 135 E N 0.845 121.034 120.200 -0.020 0.000 2.085 135 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 135 E C 2.409 178.999 176.600 -0.016 0.000 0.994 135 E CA 1.053 57.443 56.400 -0.017 0.000 0.801 135 E CB -0.292 29.399 29.700 -0.015 0.000 0.743 135 E HN 0.260 nan 8.360 nan 0.000 0.453 136 R N 1.392 121.883 120.500 -0.015 0.000 2.073 136 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 136 R C 2.301 178.593 176.300 -0.013 0.000 1.134 136 R CA 1.185 57.277 56.100 -0.014 0.000 0.952 136 R CB -0.865 29.428 30.300 -0.011 0.000 0.850 136 R HN 0.027 nan 8.270 nan 0.000 0.433 137 V N 1.527 121.435 119.914 -0.011 0.000 2.343 137 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 137 V C 2.437 178.522 176.094 -0.015 0.000 1.051 137 V CA 2.013 64.308 62.300 -0.009 0.000 1.036 137 V CB -0.545 31.271 31.823 -0.011 0.000 0.654 137 V HN 0.284 nan 8.190 nan 0.000 0.451 138 R N 0.408 120.896 120.500 -0.020 0.000 2.105 138 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 138 R C 2.339 178.629 176.300 -0.017 0.000 1.135 138 R CA 1.662 57.749 56.100 -0.022 0.000 0.967 138 R CB -1.202 29.084 30.300 -0.023 0.000 0.861 138 R HN 0.558 nan 8.270 nan 0.000 0.442 139 A N 1.483 124.294 122.820 -0.016 0.000 1.897 139 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 139 A C 1.878 179.453 177.584 -0.016 0.000 1.181 139 A CA 1.269 53.297 52.037 -0.016 0.000 0.620 139 A CB -0.363 18.626 19.000 -0.018 0.000 0.821 139 A HN 0.247 nan 8.150 nan 0.000 0.443 140 N N 0.834 119.525 118.700 -0.016 0.000 2.069 140 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 140 N C 1.873 177.380 175.510 -0.005 0.000 1.031 140 N CA 1.759 54.801 53.050 -0.013 0.000 0.852 140 N CB -0.667 37.818 38.487 -0.004 0.000 1.018 140 N HN 0.444 nan 8.380 nan 0.000 0.423 141 A N 1.238 124.056 122.820 -0.005 0.000 1.940 141 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 141 A C 2.242 179.825 177.584 -0.002 0.000 1.176 141 A CA 1.378 53.412 52.037 -0.003 0.000 0.631 141 A CB -0.422 18.569 19.000 -0.015 0.000 0.814 141 A HN 0.247 nan 8.150 nan 0.000 0.446 142 R N -0.848 119.649 120.500 -0.004 0.000 2.075 142 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 142 R C 2.537 178.841 176.300 0.006 0.000 1.126 142 R CA 1.118 57.220 56.100 0.002 0.000 0.963 142 R CB -0.437 29.863 30.300 0.000 0.000 0.858 142 R HN 0.516 nan 8.270 nan 0.000 0.435 143 A N 1.045 123.865 122.820 0.000 0.000 1.902 143 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 143 A C 2.057 179.646 177.584 0.008 0.000 1.181 143 A CA 1.123 53.161 52.037 0.002 0.000 0.623 143 A CB -0.413 18.580 19.000 -0.012 0.000 0.818 143 A HN 0.133 nan 8.150 nan 0.000 0.443 144 L N -0.276 120.949 121.223 0.004 0.000 2.046 144 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 144 L C 2.616 179.486 176.870 -0.000 0.000 1.077 144 L CA 2.200 57.037 54.840 -0.005 0.000 0.747 144 L CB -0.568 41.487 42.059 -0.006 0.000 0.896 144 L HN 0.535 nan 8.230 nan 0.000 0.432 145 R N -0.924 119.586 120.500 0.017 0.000 2.091 145 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 145 R C 2.204 178.535 176.300 0.052 0.000 1.136 145 R CA 1.678 57.801 56.100 0.039 0.000 0.959 145 R CB -0.337 29.986 30.300 0.038 0.000 0.856 145 R HN 0.240 nan 8.270 nan 0.000 0.437 146 L N 0.204 121.451 121.223 0.039 0.000 2.056 146 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 146 L C 2.442 179.338 176.870 0.043 0.000 1.078 146 L CA 2.156 57.022 54.840 0.043 0.000 0.749 146 L CB -0.924 41.156 42.059 0.035 0.000 0.901 146 L HN 0.398 nan 8.230 nan 0.000 0.433 147 G N -1.090 107.729 108.800 0.031 0.000 2.408 147 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 147 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 147 G C 1.642 176.550 174.900 0.013 0.000 1.150 147 G CA 0.786 45.902 45.100 0.028 0.000 0.776 147 G HN 0.342 nan 8.290 nan 0.000 0.542 148 L N 0.196 121.423 121.223 0.006 0.000 2.056 148 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 148 L C 2.874 179.802 176.870 0.096 0.000 1.078 148 L CA 0.971 55.834 54.840 0.038 0.000 0.749 148 L CB -0.266 41.834 42.059 0.069 0.000 0.901 148 L HN 0.134 nan 8.230 nan 0.000 0.433 149 E N 0.216 120.486 120.200 0.118 0.000 2.204 149 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 149 E C 2.249 178.862 176.600 0.021 0.000 0.989 149 E CA 1.200 57.655 56.400 0.092 0.000 0.824 149 E CB -0.080 29.689 29.700 0.114 0.000 0.756 149 E HN 0.490 nan 8.360 nan 0.000 0.477 150 A N 1.212 124.052 122.820 0.034 0.000 1.897 150 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 150 A C 2.330 179.932 177.584 0.030 0.000 1.181 150 A CA 0.772 52.831 52.037 0.037 0.000 0.620 150 A CB -0.554 18.479 19.000 0.054 0.000 0.821 150 A HN 0.138 nan 8.150 nan 0.000 0.443 151 L N -0.753 120.488 121.223 0.030 0.000 2.056 151 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 151 L C 3.078 179.974 176.870 0.043 0.000 1.078 151 L CA 0.999 55.885 54.840 0.077 0.000 0.749 151 L CB -0.589 41.544 42.059 0.123 0.000 0.901 151 L HN 0.416 nan 8.230 nan 0.000 0.433 152 A N 0.213 122.963 122.820 -0.116 0.000 1.902 152 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 152 A C 2.555 180.034 177.584 -0.176 0.000 1.181 152 A CA 1.762 53.572 52.037 -0.379 0.000 0.623 152 A CB -0.685 17.741 19.000 -0.957 0.000 0.818 152 A HN 0.396 nan 8.150 nan 0.000 0.443 153 A N 0.367 123.137 122.820 -0.082 0.000 1.877 153 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 153 A C 1.940 179.529 177.584 0.008 0.000 1.186 153 A CA 1.875 53.898 52.037 -0.024 0.000 0.620 153 A CB -0.682 18.320 19.000 0.004 0.000 0.822 153 A HN 0.533 nan 8.150 nan 0.000 0.443 154 N N -0.819 117.910 118.700 0.048 0.000 2.166 154 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 154 N C 1.670 177.307 175.510 0.211 0.000 1.019 154 N CA 1.506 54.632 53.050 0.127 0.000 0.856 154 N CB -0.739 37.847 38.487 0.166 0.000 0.993 154 N HN 0.801 nan 8.380 nan 0.000 0.426 155 H N 1.091 120.133 119.070 -0.045 0.000 2.293 155 H HA -0.073 4.483 4.556 0.000 0.000 0.300 155 H C 1.466 176.864 175.328 0.117 0.000 1.082 155 H CA 1.534 57.497 56.048 -0.142 0.000 1.308 155 H CB 0.360 29.555 29.762 -0.945 0.000 1.375 155 H HN 0.334 nan 8.280 nan 0.000 0.495 156 Q N -0.294 119.469 119.800 -0.061 0.000 2.167 156 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 156 Q C 2.316 178.196 176.000 -0.199 0.000 0.970 156 Q CA 0.889 56.605 55.803 -0.145 0.000 0.855 156 Q CB 0.174 28.853 28.738 -0.099 0.000 0.911 156 Q HN 0.539 nan 8.270 nan 0.000 0.438 157 Q N -0.283 119.466 119.800 -0.085 0.000 2.302 157 Q HA 0.018 4.358 4.340 -0.000 0.000 0.202 157 Q C 1.478 177.423 176.000 -0.092 0.000 0.936 157 Q CA 0.763 56.511 55.803 -0.093 0.000 0.886 157 Q CB 0.362 29.069 28.738 -0.051 0.000 0.986 157 Q HN 0.261 nan 8.270 nan 0.000 0.487 158 L N -1.607 119.598 121.223 -0.030 0.000 2.638 158 L HA 0.188 4.528 4.340 -0.000 0.000 0.232 158 L C 0.221 176.812 176.870 -0.464 0.000 1.099 158 L CA 0.586 55.302 54.840 -0.208 0.000 0.883 158 L CB 0.259 42.195 42.059 -0.206 0.000 1.136 158 L HN -0.001 nan 8.230 nan 0.000 0.492 159 F N -0.643 119.279 119.950 -0.048 0.000 2.818 159 F HA 0.250 4.778 4.527 0.000 0.000 0.369 159 F C 0.948 176.734 175.800 -0.023 0.000 1.327 159 F CA -0.994 56.988 58.000 -0.031 0.000 1.211 159 F CB -0.325 38.662 39.000 -0.022 0.000 1.036 159 F HN -0.170 nan 8.300 nan 0.000 0.510 160 T N -2.281 112.256 114.554 -0.029 0.000 2.926 160 T HA 0.194 4.544 4.350 -0.000 0.000 0.307 160 T C 0.547 175.250 174.700 0.005 0.000 1.059 160 T CA -0.241 61.763 62.100 -0.159 0.000 1.122 160 T CB 1.292 69.964 68.868 -0.326 0.000 0.972 160 T HN 0.370 nan 8.240 nan 0.000 0.545 161 D N -0.645 119.804 120.400 0.083 0.000 2.582 161 D HA 0.235 4.875 4.640 -0.000 0.000 0.246 161 D C 1.420 177.749 176.300 0.048 0.000 1.334 161 D CA 0.042 54.099 54.000 0.095 0.000 0.805 161 D CB -0.472 40.426 40.800 0.163 0.000 1.087 161 D HN 1.014 nan 8.370 nan 0.000 0.499 162 G N 0.872 109.647 108.800 -0.041 0.000 2.267 162 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 162 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 162 G C 0.491 175.375 174.900 -0.027 0.000 0.998 162 G CA 0.155 45.223 45.100 -0.053 0.000 0.620 162 G HN 0.479 nan 8.290 nan 0.000 0.529 163 R N 0.430 120.970 120.500 0.067 0.000 2.583 163 R HA 0.561 4.901 4.340 -0.000 0.000 0.268 163 R C 0.235 176.592 176.300 0.094 0.000 1.101 163 R CA 0.240 56.412 56.100 0.120 0.000 1.180 163 R CB 0.834 31.265 30.300 0.218 0.000 1.128 163 R HN 0.172 nan 8.270 nan 0.000 0.568 164 S N 1.240 117.014 115.700 0.124 0.000 2.416 164 S HA 0.183 4.653 4.470 -0.000 0.000 0.287 164 S C -0.820 173.953 174.600 0.288 0.000 1.139 164 S CA -0.718 57.542 58.200 0.100 0.000 1.058 164 S CB 0.159 63.402 63.200 0.072 0.000 0.967 164 S HN 0.258 nan 8.310 nan 0.000 0.495 165 W N 3.054 124.345 121.300 -0.015 0.000 2.215 165 W HA 0.566 5.226 4.660 -0.000 0.000 0.342 165 W C 1.035 177.564 176.519 0.017 0.000 1.237 165 W CA -1.335 56.009 57.345 -0.002 0.000 1.283 165 W CB -0.190 29.254 29.460 -0.026 0.000 1.131 165 W HN 0.741 nan 8.180 nan 0.000 0.606 166 G N 0.724 109.682 108.800 0.264 0.000 2.563 166 G HA2 0.439 4.399 3.960 -0.000 0.000 0.283 166 G HA3 0.439 4.399 3.960 -0.000 0.000 0.283 166 G C -0.300 174.728 174.900 0.214 0.000 1.309 166 G CA -0.589 44.606 45.100 0.159 0.000 1.022 166 G HN 0.453 nan 8.290 nan 0.000 0.501 167 S N -1.745 114.055 115.700 0.167 0.000 2.669 167 S HA 0.660 5.130 4.470 -0.000 0.000 0.270 167 S C -0.963 173.797 174.600 0.268 0.000 1.225 167 S CA -0.577 57.743 58.200 0.200 0.000 0.991 167 S CB 1.493 64.772 63.200 0.132 0.000 0.987 167 S HN 0.606 nan 8.310 nan 0.000 0.552 168 F N 0.649 120.681 119.950 0.137 0.000 2.507 168 F HA 0.597 5.124 4.527 0.000 0.000 0.328 168 F C -0.738 175.126 175.800 0.107 0.000 1.136 168 F CA -0.069 58.022 58.000 0.152 0.000 0.930 168 F CB 1.854 40.987 39.000 0.223 0.000 1.166 168 F HN 0.738 nan 8.300 nan 0.000 0.436 169 T N 5.288 119.693 114.554 -0.248 0.000 2.893 169 T HA 0.602 4.952 4.350 -0.000 0.000 0.293 169 T C -1.245 173.305 174.700 -0.250 0.000 1.027 169 T CA -0.670 61.355 62.100 -0.126 0.000 0.988 169 T CB 1.942 70.733 68.868 -0.127 0.000 1.043 169 T HN 0.319 nan 8.240 nan 0.000 0.461 170 V N 3.849 123.732 119.914 -0.052 0.000 2.459 170 V HA 0.628 4.748 4.120 -0.000 0.000 0.295 170 V C -0.429 175.674 176.094 0.016 0.000 1.029 170 V CA -0.647 61.642 62.300 -0.017 0.000 0.874 170 V CB 1.329 33.203 31.823 0.085 0.000 0.985 170 V HN 0.693 nan 8.190 nan 0.000 0.438 171 L N 3.045 124.287 121.223 0.031 0.000 2.303 171 L HA 0.716 5.056 4.340 -0.000 0.000 0.256 171 L C -1.100 175.786 176.870 0.027 0.000 1.034 171 L CA -0.687 54.197 54.840 0.074 0.000 0.832 171 L CB 2.506 44.664 42.059 0.166 0.000 1.403 171 L HN 0.517 nan 8.230 nan 0.000 0.419 172 D N 0.098 120.458 120.400 -0.066 0.000 2.757 172 D HA 0.147 4.787 4.640 -0.000 0.000 0.249 172 D C 0.117 176.052 176.300 -0.608 0.000 1.168 172 D CA -0.398 53.482 54.000 -0.201 0.000 0.870 172 D CB 1.662 42.381 40.800 -0.136 0.000 1.411 172 D HN 0.585 nan 8.370 nan 0.000 0.525 173 N N 1.389 119.635 118.700 -0.757 0.000 2.520 173 N HA -0.185 4.555 4.740 -0.000 0.000 0.185 173 N C 1.299 176.095 175.510 -1.189 0.000 1.068 173 N CA 1.022 53.095 53.050 -1.629 0.000 0.911 173 N CB -0.323 37.724 38.487 -0.733 0.000 0.961 173 N HN 0.245 nan 8.380 nan 0.000 0.446 174 S N -0.683 114.685 115.700 -0.554 0.000 2.447 174 S HA 0.079 4.549 4.470 -0.000 0.000 0.233 174 S C 2.002 176.399 174.600 -0.339 0.000 1.006 174 S CA 0.483 58.493 58.200 -0.317 0.000 0.957 174 S CB -0.563 62.529 63.200 -0.179 0.000 0.773 174 S HN 0.487 nan 8.310 nan 0.000 0.507 175 A N 1.685 124.246 122.820 -0.433 0.000 1.908 175 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 175 A C 1.999 179.531 177.584 -0.086 0.000 1.181 175 A CA 1.449 53.373 52.037 -0.189 0.000 0.627 175 A CB -1.210 17.759 19.000 -0.053 0.000 0.818 175 A HN 1.015 nan 8.150 nan 0.000 0.445 176 W N -3.671 117.479 121.300 -0.250 0.000 2.630 176 W HA 0.227 4.887 4.660 -0.000 0.000 0.271 176 W C 1.531 177.890 176.519 -0.266 0.000 1.244 176 W CA 0.322 57.475 57.345 -0.319 0.000 1.353 176 W CB -0.567 28.477 29.460 -0.694 0.000 1.080 176 W HN 0.175 nan 8.180 nan 0.000 0.594 177 Y N 1.882 122.071 120.300 -0.184 0.000 2.352 177 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 177 Y C 2.484 178.300 175.900 -0.140 0.000 1.136 177 Y CA 1.536 59.547 58.100 -0.148 0.000 1.227 177 Y CB -0.981 37.321 38.460 -0.264 0.000 0.991 177 Y HN 0.150 nan 8.280 nan 0.000 0.545 178 Q N -0.087 119.708 119.800 -0.008 0.000 2.439 178 Q HA -0.130 4.210 4.340 -0.000 0.000 0.211 178 Q C 0.990 176.969 176.000 -0.034 0.000 0.978 178 Q CA 0.847 56.627 55.803 -0.039 0.000 0.897 178 Q CB 0.127 28.839 28.738 -0.044 0.000 0.956 178 Q HN 0.217 nan 8.270 nan 0.000 0.483 179 K N -0.089 120.324 120.400 0.022 0.000 2.399 179 K HA 0.163 4.483 4.320 -0.000 0.000 0.204 179 K C -0.178 176.482 176.600 0.099 0.000 1.023 179 K CA 0.111 56.436 56.287 0.063 0.000 1.127 179 K CB 0.920 33.491 32.500 0.117 0.000 0.856 179 K HN 0.035 nan 8.250 nan 0.000 0.514 180 Q N 0.892 120.720 119.800 0.048 0.000 2.372 180 Q HA 0.207 4.547 4.340 -0.000 0.000 0.259 180 Q C -0.827 175.173 176.000 -0.001 0.000 0.993 180 Q CA -0.446 55.422 55.803 0.109 0.000 0.854 180 Q CB 1.183 30.002 28.738 0.135 0.000 1.231 180 Q HN 0.224 nan 8.270 nan 0.000 0.462 181 H N 1.229 120.354 119.070 0.093 0.000 2.511 181 H HA 0.039 4.595 4.556 0.000 0.000 0.346 181 H C 1.203 176.576 175.328 0.075 0.000 1.128 181 H CA -0.388 55.695 56.048 0.059 0.000 1.342 181 H CB 1.179 30.977 29.762 0.058 0.000 1.470 181 H HN 0.475 nan 8.280 nan 0.000 0.546 182 L N 2.815 124.106 121.223 0.114 0.000 1.976 182 L HA -0.255 4.085 4.340 -0.000 0.000 0.223 182 L C 1.667 178.630 176.870 0.156 0.000 1.081 182 L CA 1.826 56.709 54.840 0.071 0.000 0.784 182 L CB -0.710 41.353 42.059 0.006 0.000 0.896 182 L HN 0.563 nan 8.230 nan 0.000 0.438 183 V N -0.273 119.725 119.914 0.140 0.000 2.427 183 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 183 V C 2.255 178.439 176.094 0.149 0.000 1.051 183 V CA 1.755 64.131 62.300 0.126 0.000 1.048 183 V CB -0.945 30.927 31.823 0.083 0.000 0.666 183 V HN 0.480 nan 8.190 nan 0.000 0.456 184 D N -0.314 120.192 120.400 0.176 0.000 2.144 184 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 184 D C 1.880 178.306 176.300 0.210 0.000 0.984 184 D CA 1.274 55.377 54.000 0.171 0.000 0.834 184 D CB -0.241 40.673 40.800 0.191 0.000 0.955 184 D HN 0.457 nan 8.370 nan 0.000 0.465 185 F N 1.295 121.304 119.950 0.099 0.000 2.084 185 F HA -0.097 4.430 4.527 -0.000 0.000 0.296 185 F C 2.221 178.092 175.800 0.118 0.000 1.111 185 F CA 1.067 59.119 58.000 0.086 0.000 1.224 185 F CB -0.329 38.705 39.000 0.057 0.000 0.991 185 F HN -0.137 nan 8.300 nan 0.000 0.471 186 L N -0.158 121.208 121.223 0.239 0.000 2.042 186 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 186 L C 2.745 179.650 176.870 0.059 0.000 1.076 186 L CA 1.231 56.160 54.840 0.148 0.000 0.749 186 L CB -1.221 40.949 42.059 0.186 0.000 0.893 186 L HN 0.262 nan 8.230 nan 0.000 0.432 187 A N -0.137 122.723 122.820 0.066 0.000 1.898 187 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 187 A C 2.516 180.120 177.584 0.032 0.000 1.181 187 A CA 1.601 53.665 52.037 0.045 0.000 0.620 187 A CB -0.592 18.442 19.000 0.056 0.000 0.819 187 A HN 0.394 nan 8.150 nan 0.000 0.442 188 A N -0.514 122.322 122.820 0.027 0.000 1.897 188 A HA 0.107 4.427 4.320 -0.000 0.000 0.215 188 A C 1.985 179.616 177.584 0.079 0.000 1.181 188 A CA 2.248 54.315 52.037 0.050 0.000 0.620 188 A CB -0.630 18.409 19.000 0.064 0.000 0.821 188 A HN 1.234 nan 8.150 nan 0.000 0.443 189 V N -4.292 115.603 119.914 -0.032 0.000 3.398 189 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 189 V C 1.831 178.017 176.094 0.155 0.000 1.496 189 V CA 0.773 63.151 62.300 0.129 0.000 1.044 189 V CB -0.449 31.401 31.823 0.046 0.000 0.880 189 V HN 0.340 nan 8.190 nan 0.000 0.443 190 G N 1.720 110.546 108.800 0.044 0.000 2.450 190 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.220 190 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.220 190 G C 1.394 176.346 174.900 0.087 0.000 1.130 190 G CA 1.063 46.230 45.100 0.112 0.000 0.760 190 G HN 0.795 nan 8.290 nan 0.000 0.557 191 G N -0.990 107.777 108.800 -0.055 0.000 2.572 191 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.216 191 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.216 191 G C 1.417 176.150 174.900 -0.277 0.000 1.133 191 G CA 0.431 45.418 45.100 -0.188 0.000 0.791 191 G HN 0.544 nan 8.290 nan 0.000 0.538 192 H N -0.950 118.137 119.070 0.027 0.000 2.563 192 H HA 0.213 4.769 4.556 0.000 0.000 0.264 192 H C -0.176 175.088 175.328 -0.107 0.000 0.957 192 H CA -0.236 55.778 56.048 -0.058 0.000 1.173 192 H CB 0.329 30.031 29.762 -0.099 0.000 1.420 192 H HN 0.254 nan 8.280 nan 0.000 0.551 193 F N 2.339 122.365 119.950 0.127 0.000 2.411 193 F HA 0.297 4.823 4.527 -0.000 0.000 0.350 193 F C 0.635 176.453 175.800 0.031 0.000 1.114 193 F CA -0.787 57.238 58.000 0.041 0.000 1.135 193 F CB 0.922 39.858 39.000 -0.106 0.000 1.120 193 F HN -0.271 nan 8.300 nan 0.000 0.495 194 R N 4.592 125.212 120.500 0.201 0.000 2.294 194 R HA 0.283 4.623 4.340 -0.000 0.000 0.319 194 R C 0.839 177.234 176.300 0.157 0.000 0.984 194 R CA -0.694 55.488 56.100 0.137 0.000 0.861 194 R CB 1.055 31.405 30.300 0.084 0.000 1.104 194 R HN 0.684 nan 8.270 nan 0.000 0.451 195 M N 1.547 121.238 119.600 0.151 0.000 2.195 195 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 195 M C 1.910 178.299 176.300 0.148 0.000 1.066 195 M CA 2.051 57.458 55.300 0.178 0.000 1.089 195 M CB -1.172 31.502 32.600 0.123 0.000 1.377 195 M HN 0.839 nan 8.290 nan 0.000 0.411 196 G N 0.314 109.175 108.800 0.102 0.000 2.480 196 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 196 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 196 G C 1.532 176.486 174.900 0.089 0.000 1.200 196 G CA 2.039 47.187 45.100 0.080 0.000 0.782 196 G HN 0.548 nan 8.290 nan 0.000 0.554 197 T N -0.323 114.287 114.554 0.092 0.000 2.821 197 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 197 T C 2.288 177.051 174.700 0.105 0.000 1.046 197 T CA 1.080 63.234 62.100 0.090 0.000 1.139 197 T CB -0.244 68.679 68.868 0.092 0.000 0.871 197 T HN -0.009 nan 8.240 nan 0.000 0.454 198 L N 0.208 121.510 121.223 0.131 0.000 2.056 198 L HA 0.167 4.507 4.340 -0.000 0.000 0.207 198 L C 2.338 179.330 176.870 0.203 0.000 1.078 198 L CA 1.102 56.010 54.840 0.113 0.000 0.749 198 L CB -1.247 40.875 42.059 0.106 0.000 0.901 198 L HN 0.252 nan 8.230 nan 0.000 0.433 199 L N -0.942 120.426 121.223 0.242 0.000 2.291 199 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 199 L C 2.683 179.628 176.870 0.124 0.000 1.120 199 L CA 1.624 56.592 54.840 0.213 0.000 0.799 199 L CB -1.222 40.916 42.059 0.132 0.000 0.925 199 L HN 0.465 nan 8.230 nan 0.000 0.446 200 S N -1.022 114.735 115.700 0.095 0.000 2.428 200 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 200 S C 1.108 175.737 174.600 0.048 0.000 1.014 200 S CA -0.184 58.052 58.200 0.060 0.000 0.957 200 S CB -0.187 63.042 63.200 0.048 0.000 0.784 200 S HN 0.199 nan 8.310 nan 0.000 0.499 201 R N 2.773 123.307 120.500 0.055 0.000 2.504 201 R HA 0.076 4.416 4.340 -0.000 0.000 0.291 201 R C 1.488 177.806 176.300 0.030 0.000 0.974 201 R CA 0.121 56.242 56.100 0.036 0.000 1.077 201 R CB -0.119 30.205 30.300 0.039 0.000 0.926 201 R HN 0.545 nan 8.270 nan 0.000 0.407 202 Q N 2.226 122.033 119.800 0.010 0.000 2.062 202 Q HA -0.217 4.123 4.340 -0.000 0.000 0.209 202 Q C 1.720 177.727 176.000 0.013 0.000 0.996 202 Q CA 2.398 58.204 55.803 0.006 0.000 0.859 202 Q CB -0.868 27.864 28.738 -0.010 0.000 0.920 202 Q HN 0.767 nan 8.270 nan 0.000 0.415 203 S N 0.809 116.515 115.700 0.010 0.000 2.372 203 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 203 S C 2.231 176.847 174.600 0.028 0.000 1.044 203 S CA 1.837 60.043 58.200 0.011 0.000 1.050 203 S CB -1.025 62.177 63.200 0.004 0.000 0.901 203 S HN 0.174 nan 8.310 nan 0.000 0.447 204 V N 1.888 121.831 119.914 0.048 0.000 2.358 204 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 204 V C 3.039 179.179 176.094 0.075 0.000 1.047 204 V CA 1.857 64.209 62.300 0.088 0.000 1.035 204 V CB -0.832 31.073 31.823 0.137 0.000 0.658 204 V HN 0.451 nan 8.190 nan 0.000 0.452 205 Q N -0.727 119.106 119.800 0.055 0.000 2.224 205 Q HA -0.106 4.234 4.340 -0.000 0.000 0.203 205 Q C 2.179 178.195 176.000 0.026 0.000 0.970 205 Q CA 1.102 56.928 55.803 0.039 0.000 0.865 205 Q CB -0.428 28.327 28.738 0.028 0.000 0.922 205 Q HN 0.464 nan 8.270 nan 0.000 0.445 206 L N 0.594 121.831 121.223 0.022 0.000 2.027 206 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 206 L C 2.087 178.966 176.870 0.016 0.000 1.074 206 L CA 1.640 56.489 54.840 0.014 0.000 0.745 206 L CB -0.431 41.633 42.059 0.008 0.000 0.898 206 L HN 0.147 nan 8.230 nan 0.000 0.433 207 R N -0.361 120.153 120.500 0.023 0.000 2.092 207 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 207 R C 2.108 178.422 176.300 0.024 0.000 1.119 207 R CA 0.786 56.900 56.100 0.025 0.000 0.970 207 R CB -0.808 29.513 30.300 0.036 0.000 0.864 207 R HN 0.284 nan 8.270 nan 0.000 0.440 208 L N 1.333 122.573 121.223 0.028 0.000 2.191 208 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 208 L C 2.153 179.027 176.870 0.006 0.000 1.103 208 L CA 1.665 56.514 54.840 0.015 0.000 0.769 208 L CB -0.237 41.831 42.059 0.015 0.000 0.908 208 L HN -0.021 nan 8.230 nan 0.000 0.438 209 K N -0.528 119.877 120.400 0.008 0.000 2.098 209 K HA 0.130 4.450 4.320 -0.000 0.000 0.203 209 K C 1.114 177.715 176.600 0.003 0.000 1.051 209 K CA 0.702 56.991 56.287 0.004 0.000 0.957 209 K CB -0.539 31.964 32.500 0.004 0.000 0.738 209 K HN 0.461 nan 8.250 nan 0.000 0.447 210 S N 2.112 117.815 115.700 0.004 0.000 2.542 210 S HA -0.036 4.434 4.470 -0.000 0.000 0.287 210 S C -1.915 172.686 174.600 0.002 0.000 1.315 210 S CA -0.687 57.514 58.200 0.003 0.000 1.037 210 S CB 0.379 63.581 63.200 0.004 0.000 0.822 210 S HN -0.086 nan 8.310 nan 0.000 0.513 211 P HA -0.075 nan 4.420 nan 0.000 0.219 211 P C 1.315 178.615 177.300 0.000 0.000 1.146 211 P CA 1.275 64.374 63.100 -0.000 0.000 0.808 211 P CB 0.061 31.761 31.700 -0.001 0.000 0.779 212 E N -0.681 119.520 120.200 0.002 0.000 2.216 212 E HA 0.038 4.388 4.350 -0.000 0.000 0.192 212 E C 1.152 177.754 176.600 0.004 0.000 0.988 212 E CA 0.756 57.158 56.400 0.003 0.000 0.834 212 E CB -0.321 29.381 29.700 0.004 0.000 0.772 212 E HN 0.093 nan 8.360 nan 0.000 0.479 213 G N 0.854 109.656 108.800 0.004 0.000 2.498 213 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.245 213 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.245 213 G C -0.244 174.664 174.900 0.014 0.000 1.204 213 G CA 0.087 45.189 45.100 0.005 0.000 0.933 213 G HN 0.364 nan 8.290 nan 0.000 0.574 214 M N 0.400 120.009 119.600 0.015 0.000 2.333 214 M HA 0.554 5.034 4.480 -0.000 0.000 0.286 214 M C 0.246 176.569 176.300 0.039 0.000 1.113 214 M CA 0.080 55.401 55.300 0.036 0.000 0.959 214 M CB 1.862 34.496 32.600 0.057 0.000 1.776 214 M HN 1.811 nan 8.290 nan 0.000 0.492 215 S N 2.910 118.644 115.700 0.056 0.000 2.645 215 S HA 0.310 4.780 4.470 -0.000 0.000 0.266 215 S C 0.685 175.351 174.600 0.109 0.000 1.258 215 S CA -0.693 57.542 58.200 0.058 0.000 0.990 215 S CB 1.298 64.528 63.200 0.050 0.000 0.967 215 S HN 0.870 nan 8.310 nan 0.000 0.556 216 L N 1.710 122.991 121.223 0.097 0.000 2.046 216 L HA 0.122 4.462 4.340 -0.000 0.000 0.208 216 L C 2.554 179.571 176.870 0.245 0.000 1.077 216 L CA 2.374 57.315 54.840 0.169 0.000 0.747 216 L CB -1.507 40.609 42.059 0.096 0.000 0.896 216 L HN 0.928 nan 8.230 nan 0.000 0.432 217 A N -0.687 122.218 122.820 0.141 0.000 1.933 217 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 217 A C 2.131 179.835 177.584 0.200 0.000 1.175 217 A CA 1.750 53.867 52.037 0.133 0.000 0.628 217 A CB -0.584 18.448 19.000 0.053 0.000 0.814 217 A HN 0.641 nan 8.150 nan 0.000 0.444 218 E N -1.444 118.864 120.200 0.179 0.000 2.106 218 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 218 E C 1.722 178.451 176.600 0.215 0.000 0.984 218 E CA 1.124 57.623 56.400 0.164 0.000 0.806 218 E CB -0.254 29.507 29.700 0.102 0.000 0.750 218 E HN 0.708 nan 8.360 nan 0.000 0.458 219 F N 0.596 120.610 119.950 0.106 0.000 2.146 219 F HA -0.142 4.385 4.527 0.000 0.000 0.298 219 F C 1.848 177.700 175.800 0.087 0.000 1.096 219 F CA 1.101 59.152 58.000 0.085 0.000 1.275 219 F CB -0.214 38.832 39.000 0.076 0.000 1.008 219 F HN -0.086 nan 8.300 nan 0.000 0.480 220 F N -0.815 119.099 119.950 -0.060 0.000 2.407 220 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 220 F C 2.203 177.882 175.800 -0.201 0.000 1.097 220 F CA 1.067 58.946 58.000 -0.202 0.000 1.422 220 F CB -0.703 38.250 39.000 -0.078 0.000 1.067 220 F HN 0.115 nan 8.300 nan 0.000 0.539 221 Y N 1.685 121.967 120.300 -0.030 0.000 2.102 221 Y HA -0.416 4.134 4.550 -0.000 0.000 0.280 221 Y C 2.681 178.509 175.900 -0.120 0.000 1.178 221 Y CA 2.477 60.547 58.100 -0.050 0.000 1.146 221 Y CB -0.826 37.620 38.460 -0.023 0.000 0.968 221 Y HN 0.374 nan 8.280 nan 0.000 0.504 222 Q N -1.199 118.612 119.800 0.017 0.000 2.226 222 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 222 Q C 1.944 177.808 176.000 -0.228 0.000 0.975 222 Q CA 1.912 57.688 55.803 -0.045 0.000 0.866 222 Q CB -0.820 27.862 28.738 -0.095 0.000 0.915 222 Q HN 0.408 nan 8.270 nan 0.000 0.440 223 V N 1.535 121.129 119.914 -0.533 0.000 2.427 223 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 223 V C 2.341 178.249 176.094 -0.309 0.000 1.051 223 V CA 1.337 63.155 62.300 -0.803 0.000 1.048 223 V CB -0.490 30.421 31.823 -1.520 0.000 0.666 223 V HN 0.360 nan 8.190 nan 0.000 0.456 224 L N -0.391 120.701 121.223 -0.217 0.000 2.027 224 L HA -0.231 4.109 4.340 -0.000 0.000 0.206 224 L C 2.619 179.610 176.870 0.201 0.000 1.074 224 L CA 1.980 56.821 54.840 0.001 0.000 0.745 224 L CB -0.650 41.212 42.059 -0.330 0.000 0.898 224 L HN 0.368 nan 8.230 nan 0.000 0.433 225 Q N 0.080 119.900 119.800 0.032 0.000 2.124 225 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 225 Q C 2.252 178.465 176.000 0.354 0.000 0.977 225 Q CA 1.652 57.572 55.803 0.195 0.000 0.850 225 Q CB -0.005 28.828 28.738 0.158 0.000 0.901 225 Q HN 0.498 nan 8.270 nan 0.000 0.429 226 A N -0.310 122.696 122.820 0.310 0.000 1.898 226 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 226 A C 1.846 179.758 177.584 0.547 0.000 1.181 226 A CA 1.276 53.574 52.037 0.435 0.000 0.620 226 A CB -0.945 18.287 19.000 0.387 0.000 0.819 226 A HN 0.659 nan 8.150 nan 0.000 0.442 227 Y N 1.109 121.659 120.300 0.418 0.000 2.242 227 Y HA -0.193 4.357 4.550 0.000 0.000 0.291 227 Y C 1.858 178.096 175.900 0.562 0.000 1.137 227 Y CA 1.832 60.260 58.100 0.546 0.000 1.181 227 Y CB -0.198 38.646 38.460 0.640 0.000 0.989 227 Y HN 0.346 nan 8.280 nan 0.000 0.527 228 D N -0.227 120.491 120.400 0.530 0.000 2.116 228 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 228 D C 2.035 178.474 176.300 0.232 0.000 0.998 228 D CA 1.387 55.620 54.000 0.389 0.000 0.836 228 D CB -0.691 40.408 40.800 0.498 0.000 0.951 228 D HN 0.326 nan 8.370 nan 0.000 0.449 229 F N 0.587 120.677 119.950 0.235 0.000 2.069 229 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 229 F C 2.286 178.186 175.800 0.168 0.000 1.113 229 F CA 0.887 59.038 58.000 0.252 0.000 1.214 229 F CB -1.202 38.027 39.000 0.381 0.000 0.978 229 F HN 0.014 nan 8.300 nan 0.000 0.474 230 Y N -0.307 120.129 120.300 0.226 0.000 2.128 230 Y HA -0.329 4.221 4.550 0.000 0.000 0.284 230 Y C 2.539 178.393 175.900 -0.076 0.000 1.154 230 Y CA 2.305 60.424 58.100 0.032 0.000 1.149 230 Y CB -1.382 37.149 38.460 0.119 0.000 0.976 230 Y HN 0.213 nan 8.280 nan 0.000 0.505 231 Y N 0.175 120.171 120.300 -0.506 0.000 2.181 231 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 231 Y C 2.014 177.583 175.900 -0.552 0.000 1.146 231 Y CA 2.041 59.691 58.100 -0.751 0.000 1.164 231 Y CB -0.536 37.282 38.460 -1.069 0.000 0.982 231 Y HN 0.170 nan 8.280 nan 0.000 0.515 232 L N -1.080 120.001 121.223 -0.236 0.000 2.141 232 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 232 L C 2.351 179.185 176.870 -0.059 0.000 1.094 232 L CA 1.376 56.145 54.840 -0.118 0.000 0.763 232 L CB -0.737 41.261 42.059 -0.102 0.000 0.908 232 L HN 0.326 nan 8.230 nan 0.000 0.437 233 F N 0.702 120.567 119.950 -0.141 0.000 2.075 233 F HA -0.258 4.269 4.527 -0.000 0.000 0.297 233 F C 2.790 178.406 175.800 -0.305 0.000 1.113 233 F CA 1.513 59.425 58.000 -0.147 0.000 1.218 233 F CB -0.043 38.843 39.000 -0.190 0.000 0.984 233 F HN 0.024 nan 8.300 nan 0.000 0.472 234 Q N 0.367 119.794 119.800 -0.622 0.000 2.050 234 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 234 Q C 2.414 177.990 176.000 -0.707 0.000 0.980 234 Q CA 1.950 57.301 55.803 -0.753 0.000 0.840 234 Q CB -0.665 27.597 28.738 -0.793 0.000 0.898 234 Q HN 0.487 nan 8.270 nan 0.000 0.424 235 R N -0.741 119.272 120.500 -0.811 0.000 2.093 235 R HA -0.083 4.257 4.340 -0.000 0.000 0.224 235 R C 1.040 176.807 176.300 -0.888 0.000 1.101 235 R CA 0.950 56.495 56.100 -0.924 0.000 0.979 235 R CB 0.224 29.735 30.300 -1.315 0.000 0.877 235 R HN 0.213 nan 8.270 nan 0.000 0.441 236 Y N -1.472 118.605 120.300 -0.372 0.000 2.481 236 Y HA 0.350 4.900 4.550 -0.000 0.000 0.247 236 Y C 1.078 176.853 175.900 -0.209 0.000 1.151 236 Y CA 0.190 58.150 58.100 -0.233 0.000 1.238 236 Y CB 1.360 39.725 38.460 -0.159 0.000 1.179 236 Y HN 0.277 nan 8.280 nan 0.000 0.524 237 G N 0.467 109.135 108.800 -0.221 0.000 2.160 237 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.251 237 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.251 237 G C 0.183 175.087 174.900 0.007 0.000 1.008 237 G CA 0.073 45.026 45.100 -0.245 0.000 0.724 237 G HN 0.453 nan 8.290 nan 0.000 0.514 238 C N 0.685 120.061 119.300 0.127 0.000 2.624 238 C HA 0.618 5.078 4.460 -0.000 0.000 0.397 238 C C 1.759 177.069 174.990 0.533 0.000 1.331 238 C CA -0.203 58.994 59.018 0.298 0.000 1.716 238 C CB -0.470 27.443 27.740 0.288 0.000 2.452 238 C HN 0.539 nan 8.230 nan 0.000 0.586 239 R N 3.437 124.213 120.500 0.460 0.000 2.397 239 R HA 0.278 4.618 4.340 -0.000 0.000 0.241 239 R C -0.484 176.132 176.300 0.526 0.000 0.914 239 R CA 0.085 56.474 56.100 0.481 0.000 1.071 239 R CB 0.624 31.154 30.300 0.383 0.000 1.116 239 R HN 0.619 nan 8.270 nan 0.000 0.524 240 V N 0.710 120.912 119.914 0.480 0.000 2.841 240 V HA 0.282 4.402 4.120 -0.000 0.000 0.310 240 V C -0.835 175.301 176.094 0.071 0.000 1.090 240 V CA -0.976 61.520 62.300 0.327 0.000 0.930 240 V CB 2.219 34.146 31.823 0.174 0.000 1.014 240 V HN 0.029 nan 8.190 nan 0.000 0.425 241 Q N 2.995 122.663 119.800 -0.220 0.000 2.340 241 Q HA 0.767 5.107 4.340 -0.000 0.000 0.268 241 Q C -1.831 173.879 176.000 -0.484 0.000 1.031 241 Q CA -0.619 54.776 55.803 -0.680 0.000 0.804 241 Q CB 2.537 30.519 28.738 -1.260 0.000 1.286 241 Q HN 0.791 nan 8.270 nan 0.000 0.448 242 L N 2.829 123.744 121.223 -0.514 0.000 2.334 242 L HA 0.966 5.306 4.340 -0.000 0.000 0.273 242 L C -0.612 176.024 176.870 -0.391 0.000 1.013 242 L CA -0.184 54.418 54.840 -0.397 0.000 0.816 242 L CB 1.873 43.729 42.059 -0.338 0.000 1.278 242 L HN 0.777 nan 8.230 nan 0.000 0.431 243 G N 1.588 110.223 108.800 -0.276 0.000 2.550 243 G HA2 0.498 4.458 3.960 -0.000 0.000 0.293 243 G HA3 0.498 4.458 3.960 -0.000 0.000 0.293 243 G C -1.083 173.739 174.900 -0.130 0.000 1.402 243 G CA -0.323 44.642 45.100 -0.225 0.000 0.784 243 G HN 0.894 nan 8.290 nan 0.000 0.482 244 G N -0.843 107.900 108.800 -0.094 0.000 2.572 244 G HA2 0.467 4.427 3.960 -0.000 0.000 0.261 244 G HA3 0.467 4.427 3.960 -0.000 0.000 0.261 244 G C 1.437 176.325 174.900 -0.020 0.000 1.197 244 G CA 0.938 46.011 45.100 -0.045 0.000 0.870 244 G HN 1.565 nan 8.290 nan 0.000 0.548 245 S N -0.103 115.596 115.700 -0.002 0.000 2.440 245 S HA -0.202 4.268 4.470 -0.000 0.000 0.240 245 S C 1.633 176.235 174.600 0.003 0.000 1.014 245 S CA 1.814 60.020 58.200 0.010 0.000 0.980 245 S CB -0.259 62.947 63.200 0.011 0.000 0.775 245 S HN 0.731 nan 8.310 nan 0.000 0.499 246 D N 0.717 121.115 120.400 -0.004 0.000 2.348 246 D HA -0.114 4.526 4.640 -0.000 0.000 0.216 246 D C 1.509 177.806 176.300 -0.004 0.000 0.970 246 D CA 0.562 54.557 54.000 -0.007 0.000 0.889 246 D CB -0.418 40.376 40.800 -0.010 0.000 0.912 246 D HN 0.360 nan 8.370 nan 0.000 0.524 247 Q N -0.087 119.712 119.800 -0.001 0.000 2.403 247 Q HA 0.096 4.436 4.340 -0.000 0.000 0.203 247 Q C 2.009 178.040 176.000 0.051 0.000 0.932 247 Q CA -0.197 55.613 55.803 0.011 0.000 0.945 247 Q CB 0.023 28.743 28.738 -0.030 0.000 1.045 247 Q HN 0.293 nan 8.270 nan 0.000 0.511 248 L N 0.784 122.035 121.223 0.046 0.000 1.997 248 L HA -0.158 4.182 4.340 -0.000 0.000 0.216 248 L C 1.998 178.888 176.870 0.033 0.000 1.074 248 L CA 2.580 57.448 54.840 0.046 0.000 0.763 248 L CB -1.147 40.880 42.059 -0.054 0.000 0.890 248 L HN 0.235 nan 8.230 nan 0.000 0.434 249 G N -0.902 107.907 108.800 0.015 0.000 2.446 249 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 249 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 249 G C 1.448 176.401 174.900 0.087 0.000 1.168 249 G CA 0.894 46.013 45.100 0.032 0.000 0.771 249 G HN 0.505 nan 8.290 nan 0.000 0.551 250 N N 0.686 119.445 118.700 0.100 0.000 2.166 250 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 250 N C 2.227 177.858 175.510 0.201 0.000 1.019 250 N CA 0.850 53.986 53.050 0.143 0.000 0.856 250 N CB -0.229 38.349 38.487 0.153 0.000 0.993 250 N HN 0.381 nan 8.380 nan 0.000 0.426 251 I N 0.563 121.255 120.570 0.203 0.000 2.353 251 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 251 I C 2.158 178.528 176.117 0.422 0.000 1.119 251 I CA 0.684 62.161 61.300 0.294 0.000 1.417 251 I CB -0.136 38.021 38.000 0.261 0.000 1.078 251 I HN 0.054 nan 8.210 nan 0.000 0.421 252 M N 0.067 119.865 119.600 0.330 0.000 2.117 252 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 252 M C 2.537 179.023 176.300 0.311 0.000 1.065 252 M CA 1.615 57.099 55.300 0.306 0.000 1.114 252 M CB -1.051 31.615 32.600 0.109 0.000 1.361 252 M HN 0.145 nan 8.290 nan 0.000 0.408 253 S N 0.466 116.319 115.700 0.255 0.000 2.382 253 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 253 S C 1.987 176.787 174.600 0.332 0.000 1.027 253 S CA 1.312 59.663 58.200 0.253 0.000 0.991 253 S CB -0.647 62.669 63.200 0.195 0.000 0.823 253 S HN 0.674 nan 8.310 nan 0.000 0.469 254 G N 0.296 109.342 108.800 0.411 0.000 2.433 254 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 254 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 254 G C 1.245 176.274 174.900 0.215 0.000 1.186 254 G CA 1.006 46.397 45.100 0.484 0.000 0.779 254 G HN 0.546 nan 8.290 nan 0.000 0.543 255 Y N 1.927 122.303 120.300 0.126 0.000 2.114 255 Y HA -0.207 4.343 4.550 0.000 0.000 0.282 255 Y C 2.838 178.678 175.900 -0.100 0.000 1.165 255 Y CA 2.360 60.418 58.100 -0.070 0.000 1.148 255 Y CB -0.146 38.349 38.460 0.059 0.000 0.972 255 Y HN 0.261 nan 8.280 nan 0.000 0.504 256 E N -0.321 119.808 120.200 -0.118 0.000 2.031 256 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 256 E C 2.250 178.709 176.600 -0.236 0.000 0.994 256 E CA 1.684 57.963 56.400 -0.203 0.000 0.800 256 E CB -1.082 28.636 29.700 0.031 0.000 0.752 256 E HN 0.633 nan 8.360 nan 0.000 0.447 257 F N 1.570 121.348 119.950 -0.287 0.000 2.095 257 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 257 F C 2.333 177.848 175.800 -0.474 0.000 1.104 257 F CA 1.264 58.996 58.000 -0.446 0.000 1.232 257 F CB -0.081 38.656 39.000 -0.439 0.000 0.987 257 F HN -0.110 nan 8.300 nan 0.000 0.475 258 I N 0.367 120.619 120.570 -0.530 0.000 2.179 258 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 258 I C 2.156 177.875 176.117 -0.663 0.000 1.088 258 I CA 1.802 62.705 61.300 -0.662 0.000 1.357 258 I CB -0.704 36.884 38.000 -0.687 0.000 1.051 258 I HN 0.252 nan 8.210 nan 0.000 0.409 259 N N 1.271 119.559 118.700 -0.686 0.000 2.058 259 N HA -0.268 4.472 4.740 -0.000 0.000 0.191 259 N C 1.807 177.040 175.510 -0.462 0.000 1.037 259 N CA 1.658 54.342 53.050 -0.610 0.000 0.848 259 N CB -0.093 37.913 38.487 -0.800 0.000 1.021 259 N HN 0.051 nan 8.380 nan 0.000 0.422 260 K N 0.170 120.301 120.400 -0.448 0.000 2.044 260 K HA -0.109 4.211 4.320 -0.000 0.000 0.210 260 K C 1.772 178.130 176.600 -0.404 0.000 1.049 260 K CA 1.247 57.324 56.287 -0.350 0.000 0.927 260 K CB -0.802 31.522 32.500 -0.293 0.000 0.713 260 K HN 0.258 nan 8.250 nan 0.000 0.443 261 L N 0.222 121.074 121.223 -0.619 0.000 2.131 261 L HA 0.034 4.374 4.340 -0.000 0.000 0.206 261 L C 2.010 178.614 176.870 -0.445 0.000 1.087 261 L CA 2.251 56.674 54.840 -0.695 0.000 0.767 261 L CB -0.526 40.841 42.059 -1.153 0.000 0.917 261 L HN 0.625 nan 8.230 nan 0.000 0.441 262 T N -6.018 108.313 114.554 -0.373 0.000 2.971 262 T HA 0.334 4.684 4.350 -0.000 0.000 0.252 262 T C 1.460 176.045 174.700 -0.192 0.000 1.022 262 T CA 0.437 62.406 62.100 -0.218 0.000 0.980 262 T CB 0.390 69.185 68.868 -0.122 0.000 1.044 262 T HN 0.377 nan 8.240 nan 0.000 0.501 263 G N 1.106 109.758 108.800 -0.246 0.000 2.184 263 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 263 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 263 G C -0.091 174.694 174.900 -0.191 0.000 0.975 263 G CA 0.377 45.359 45.100 -0.197 0.000 0.642 263 G HN 0.792 nan 8.290 nan 0.000 0.536 264 E N 1.025 121.082 120.200 -0.238 0.000 2.349 264 E HA 0.495 4.845 4.350 -0.000 0.000 0.262 264 E C -0.373 176.025 176.600 -0.337 0.000 1.088 264 E CA -0.493 55.770 56.400 -0.228 0.000 0.899 264 E CB 0.487 30.057 29.700 -0.217 0.000 1.044 264 E HN 0.193 nan 8.360 nan 0.000 0.420 265 D N 1.950 122.199 120.400 -0.252 0.000 2.280 265 D HA 0.286 4.926 4.640 -0.000 0.000 0.236 265 D C -0.639 175.388 176.300 -0.454 0.000 1.082 265 D CA -0.305 53.511 54.000 -0.308 0.000 0.834 265 D CB 1.216 41.905 40.800 -0.185 0.000 1.100 265 D HN 0.253 nan 8.370 nan 0.000 0.486 266 V N -0.901 118.681 119.914 -0.553 0.000 3.046 266 V HA 0.790 4.910 4.120 -0.000 0.000 0.316 266 V C -0.817 174.880 176.094 -0.661 0.000 1.104 266 V CA -0.867 61.145 62.300 -0.480 0.000 1.006 266 V CB 1.719 33.187 31.823 -0.592 0.000 1.058 266 V HN 0.256 nan 8.190 nan 0.000 0.440 267 F N -0.288 119.720 119.950 0.097 0.000 2.620 267 F HA 0.944 5.471 4.527 0.000 0.000 0.320 267 F C 0.674 176.394 175.800 -0.133 0.000 1.069 267 F CA -0.295 57.657 58.000 -0.078 0.000 0.953 267 F CB 2.361 41.261 39.000 -0.168 0.000 1.322 267 F HN 0.936 nan 8.300 nan 0.000 0.479 268 G N 0.697 109.221 108.800 -0.460 0.000 2.519 268 G HA2 0.798 4.758 3.960 -0.000 0.000 0.307 268 G HA3 0.798 4.758 3.960 -0.000 0.000 0.307 268 G C -1.734 172.705 174.900 -0.769 0.000 1.266 268 G CA -0.735 43.946 45.100 -0.699 0.000 0.970 268 G HN 0.552 nan 8.290 nan 0.000 0.481 269 I N 0.845 121.152 120.570 -0.438 0.000 2.619 269 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 269 I C -0.146 175.837 176.117 -0.224 0.000 1.100 269 I CA -0.791 60.315 61.300 -0.323 0.000 1.043 269 I CB 2.933 40.628 38.000 -0.509 0.000 1.239 269 I HN 0.639 nan 8.210 nan 0.000 0.420 270 T N 2.802 117.310 114.554 -0.076 0.000 2.887 270 T HA 0.787 5.137 4.350 -0.000 0.000 0.288 270 T C -0.396 174.293 174.700 -0.019 0.000 1.021 270 T CA -0.756 61.328 62.100 -0.028 0.000 1.000 270 T CB 1.906 70.822 68.868 0.080 0.000 1.034 270 T HN 0.407 nan 8.240 nan 0.000 0.467 271 V N -1.031 118.871 119.914 -0.020 0.000 2.881 271 V HA 0.808 4.928 4.120 -0.000 0.000 0.316 271 V C -2.970 173.129 176.094 0.008 0.000 1.070 271 V CA -3.204 59.110 62.300 0.024 0.000 0.976 271 V CB 0.912 32.739 31.823 0.007 0.000 1.038 271 V HN 0.739 nan 8.190 nan 0.000 0.446 272 P HA 0.257 nan 4.420 nan 0.000 0.269 272 P C -0.848 176.447 177.300 -0.010 0.000 1.209 272 P CA -0.172 62.929 63.100 0.003 0.000 0.776 272 P CB 0.320 32.021 31.700 0.001 0.000 0.876 273 L N 3.817 125.044 121.223 0.006 0.000 2.305 273 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 273 L C 0.091 176.979 176.870 0.029 0.000 1.085 273 L CA 0.141 54.987 54.840 0.011 0.000 0.813 273 L CB 0.012 42.078 42.059 0.012 0.000 1.157 273 L HN 0.315 nan 8.230 nan 0.000 0.436 274 I N 1.503 122.096 120.570 0.037 0.000 2.846 274 I HA 0.413 4.583 4.170 -0.000 0.000 0.307 274 I C 0.515 176.685 176.117 0.088 0.000 1.053 274 I CA -0.686 60.667 61.300 0.088 0.000 1.050 274 I CB 2.364 40.417 38.000 0.088 0.000 1.239 274 I HN 0.676 nan 8.210 nan 0.000 0.439 290 V N 3.592 123.033 119.914 -0.789 0.000 2.311 290 V HA 0.693 4.813 4.120 -0.000 0.000 0.275 290 V C -0.561 175.260 176.094 -0.454 0.000 1.022 290 V CA -0.589 61.366 62.300 -0.576 0.000 0.830 290 V CB -0.124 31.262 31.823 -0.727 0.000 1.012 290 V HN 0.776 nan 8.190 nan 0.000 0.452 291 W N 4.878 126.164 121.300 -0.023 0.000 2.161 291 W HA 0.405 5.065 4.660 -0.000 0.000 0.344 291 W C 0.837 177.419 176.519 0.105 0.000 1.262 291 W CA -0.717 56.670 57.345 0.071 0.000 1.270 291 W CB 0.615 30.123 29.460 0.079 0.000 1.126 291 W HN 0.373 nan 8.180 nan 0.000 0.598 292 L N 1.660 123.122 121.223 0.399 0.000 2.554 292 L HA 0.085 4.425 4.340 -0.000 0.000 0.225 292 L C 0.359 177.406 176.870 0.294 0.000 1.104 292 L CA 0.339 55.332 54.840 0.256 0.000 0.866 292 L CB -1.308 40.850 42.059 0.165 0.000 1.047 292 L HN 0.386 nan 8.230 nan 0.000 0.468 293 N N -0.213 118.676 118.700 0.314 0.000 2.430 293 N HA 0.039 4.779 4.740 -0.000 0.000 0.265 293 N C 1.397 177.060 175.510 0.254 0.000 1.100 293 N CA 0.054 53.241 53.050 0.230 0.000 0.961 293 N CB 0.722 39.274 38.487 0.108 0.000 1.075 293 N HN -0.015 nan 8.380 nan 0.000 0.478 294 R N 2.085 122.740 120.500 0.259 0.000 2.103 294 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 294 R C 0.480 176.821 176.300 0.068 0.000 1.142 294 R CA 2.346 58.520 56.100 0.124 0.000 0.960 294 R CB -0.142 30.186 30.300 0.046 0.000 0.858 294 R HN 0.836 nan 8.270 nan 0.000 0.439 295 D N -1.022 119.413 120.400 0.058 0.000 2.363 295 D HA -0.075 4.565 4.640 -0.000 0.000 0.226 295 D C 1.070 177.384 176.300 0.024 0.000 1.020 295 D CA 0.748 54.766 54.000 0.031 0.000 0.892 295 D CB 0.222 41.030 40.800 0.013 0.000 0.900 295 D HN 0.230 nan 8.370 nan 0.000 0.531 296 K N -1.038 119.389 120.400 0.044 0.000 2.329 296 K HA 0.172 4.492 4.320 -0.000 0.000 0.198 296 K C -0.149 176.544 176.600 0.156 0.000 1.085 296 K CA 0.520 56.821 56.287 0.023 0.000 0.961 296 K CB 0.890 33.301 32.500 -0.149 0.000 0.971 296 K HN -0.041 nan 8.250 nan 0.000 0.502 297 T N 1.379 116.056 114.554 0.205 0.000 3.031 297 T HA 0.148 4.498 4.350 -0.000 0.000 0.305 297 T C -0.652 174.145 174.700 0.162 0.000 0.985 297 T CA -0.756 61.472 62.100 0.214 0.000 1.008 297 T CB 1.726 70.761 68.868 0.278 0.000 1.005 297 T HN 0.165 nan 8.240 nan 0.000 0.444 298 S N 3.491 119.261 115.700 0.117 0.000 2.593 298 S HA 0.293 4.763 4.470 -0.000 0.000 0.269 298 S C -1.780 172.848 174.600 0.047 0.000 1.334 298 S CA -0.986 57.248 58.200 0.057 0.000 1.015 298 S CB 0.750 64.013 63.200 0.105 0.000 0.912 298 S HN 0.273 nan 8.310 nan 0.000 0.541 299 P HA -0.124 nan 4.420 nan 0.000 0.216 299 P C 1.223 178.668 177.300 0.242 0.000 1.153 299 P CA 0.983 64.076 63.100 -0.011 0.000 0.858 299 P CB -0.106 31.539 31.700 -0.091 0.000 0.789 300 F N 1.064 121.064 119.950 0.083 0.000 2.126 300 F HA -0.178 4.349 4.527 0.000 0.000 0.299 300 F C 1.928 177.850 175.800 0.203 0.000 1.096 300 F CA 1.602 59.669 58.000 0.112 0.000 1.255 300 F CB -0.813 38.208 39.000 0.036 0.000 0.997 300 F HN -0.058 nan 8.300 nan 0.000 0.479 301 E N 0.004 120.197 120.200 -0.012 0.000 2.077 301 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 301 E C 2.133 178.744 176.600 0.018 0.000 0.989 301 E CA 1.364 57.714 56.400 -0.083 0.000 0.800 301 E CB -0.481 29.255 29.700 0.059 0.000 0.746 301 E HN 0.417 nan 8.360 nan 0.000 0.452 302 L N 0.383 121.704 121.223 0.162 0.000 1.994 302 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 302 L C 2.304 179.387 176.870 0.356 0.000 1.071 302 L CA 1.760 56.763 54.840 0.270 0.000 0.745 302 L CB -0.714 41.590 42.059 0.409 0.000 0.892 302 L HN 0.136 nan 8.230 nan 0.000 0.431 303 Y N -0.278 120.136 120.300 0.191 0.000 2.151 303 Y HA -0.346 4.204 4.550 -0.000 0.000 0.284 303 Y C 2.601 178.536 175.900 0.058 0.000 1.166 303 Y CA 2.158 60.358 58.100 0.168 0.000 1.163 303 Y CB -0.112 38.422 38.460 0.123 0.000 0.974 303 Y HN 0.335 nan 8.280 nan 0.000 0.511 304 Q N -0.307 119.522 119.800 0.049 0.000 2.050 304 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 304 Q C 2.271 178.215 176.000 -0.092 0.000 0.980 304 Q CA 1.984 57.722 55.803 -0.108 0.000 0.840 304 Q CB -1.062 27.450 28.738 -0.377 0.000 0.898 304 Q HN 0.688 nan 8.270 nan 0.000 0.424 305 F N 0.365 120.191 119.950 -0.208 0.000 2.115 305 F HA -0.280 4.247 4.527 0.000 0.000 0.300 305 F C 1.696 177.255 175.800 -0.402 0.000 1.092 305 F CA 1.427 59.227 58.000 -0.332 0.000 1.245 305 F CB -0.236 38.487 39.000 -0.463 0.000 0.995 305 F HN -0.023 nan 8.300 nan 0.000 0.481 306 F N -0.860 118.904 119.950 -0.310 0.000 2.187 306 F HA -0.041 4.485 4.527 -0.000 0.000 0.295 306 F C 2.447 178.004 175.800 -0.405 0.000 1.091 306 F CA 1.287 59.036 58.000 -0.418 0.000 1.308 306 F CB -1.132 37.706 39.000 -0.271 0.000 1.030 306 F HN -0.141 nan 8.300 nan 0.000 0.487 307 V N 0.680 120.471 119.914 -0.205 0.000 2.626 307 V HA -0.172 3.948 4.120 -0.000 0.000 0.252 307 V C 1.967 177.967 176.094 -0.158 0.000 1.067 307 V CA 1.593 63.772 62.300 -0.200 0.000 1.081 307 V CB -0.350 31.364 31.823 -0.180 0.000 0.686 307 V HN 0.241 nan 8.190 nan 0.000 0.468 308 R N -0.402 119.977 120.500 -0.201 0.000 2.310 308 R HA 0.124 4.464 4.340 -0.000 0.000 0.202 308 R C 0.455 176.599 176.300 -0.260 0.000 0.933 308 R CA -0.203 55.785 56.100 -0.186 0.000 1.054 308 R CB 0.017 30.216 30.300 -0.168 0.000 0.985 308 R HN 0.497 nan 8.270 nan 0.000 0.489 309 Q N 2.094 121.689 119.800 -0.342 0.000 2.330 309 Q HA 0.084 4.424 4.340 -0.000 0.000 0.279 309 Q C -2.095 173.731 176.000 -0.289 0.000 1.024 309 Q CA -1.428 54.129 55.803 -0.409 0.000 0.900 309 Q CB 0.484 28.926 28.738 -0.493 0.000 1.221 309 Q HN 0.107 nan 8.270 nan 0.000 0.396 310 P HA 0.001 nan 4.420 nan 0.000 0.275 310 P C -0.146 177.052 177.300 -0.170 0.000 1.227 310 P CA -0.217 62.774 63.100 -0.182 0.000 0.781 310 P CB 0.794 32.396 31.700 -0.163 0.000 0.906 311 D N 1.812 122.157 120.400 -0.093 0.000 2.172 311 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 311 D C 1.396 177.657 176.300 -0.064 0.000 0.999 311 D CA 1.549 55.515 54.000 -0.058 0.000 0.856 311 D CB -0.479 40.382 40.800 0.102 0.000 0.934 311 D HN 0.591 nan 8.370 nan 0.000 0.453 312 D N 0.001 120.364 120.400 -0.062 0.000 2.351 312 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 312 D C 1.047 177.301 176.300 -0.077 0.000 0.968 312 D CA 0.694 54.663 54.000 -0.052 0.000 0.899 312 D CB 0.051 40.823 40.800 -0.046 0.000 0.907 312 D HN 0.086 nan 8.370 nan 0.000 0.514 313 S N -0.600 115.011 115.700 -0.149 0.000 2.589 313 S HA 0.038 4.508 4.470 -0.000 0.000 0.235 313 S C 1.693 176.155 174.600 -0.229 0.000 1.051 313 S CA -0.087 57.988 58.200 -0.208 0.000 0.978 313 S CB 0.804 63.765 63.200 -0.399 0.000 0.929 313 S HN 0.151 nan 8.310 nan 0.000 0.523 314 V N 2.856 122.642 119.914 -0.213 0.000 2.324 314 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 314 V C 2.310 178.395 176.094 -0.014 0.000 1.060 314 V CA 2.552 64.761 62.300 -0.152 0.000 1.042 314 V CB -0.308 31.398 31.823 -0.196 0.000 0.650 314 V HN 0.633 nan 8.190 nan 0.000 0.450 315 E N -0.348 119.846 120.200 -0.011 0.000 2.110 315 E HA -0.295 4.055 4.350 -0.000 0.000 0.193 315 E C 2.431 179.090 176.600 0.098 0.000 0.988 315 E CA 1.549 57.970 56.400 0.035 0.000 0.804 315 E CB -0.267 29.447 29.700 0.023 0.000 0.745 315 E HN 0.605 nan 8.360 nan 0.000 0.458 316 R N -0.778 119.802 120.500 0.135 0.000 2.075 316 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 316 R C 2.143 178.643 176.300 0.333 0.000 1.126 316 R CA 1.590 57.810 56.100 0.200 0.000 0.963 316 R CB -0.269 30.165 30.300 0.223 0.000 0.858 316 R HN 0.354 nan 8.270 nan 0.000 0.435 317 Y N 0.214 120.592 120.300 0.131 0.000 2.224 317 Y HA -0.216 4.334 4.550 0.000 0.000 0.289 317 Y C 2.215 178.254 175.900 0.232 0.000 1.146 317 Y CA 0.670 58.938 58.100 0.281 0.000 1.182 317 Y CB 0.034 38.617 38.460 0.205 0.000 0.983 317 Y HN 0.089 nan 8.280 nan 0.000 0.524 318 L N 0.003 121.378 121.223 0.253 0.000 2.046 318 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 318 L C 2.196 179.120 176.870 0.091 0.000 1.077 318 L CA 1.583 56.503 54.840 0.132 0.000 0.747 318 L CB -0.357 41.748 42.059 0.077 0.000 0.896 318 L HN 0.204 nan 8.230 nan 0.000 0.432 319 K N -0.754 119.696 120.400 0.082 0.000 2.057 319 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 319 K C 1.937 178.510 176.600 -0.045 0.000 1.050 319 K CA 0.925 57.224 56.287 0.020 0.000 0.935 319 K CB -0.057 32.453 32.500 0.016 0.000 0.715 319 K HN 0.045 nan 8.250 nan 0.000 0.439 320 L N -0.573 120.621 121.223 -0.049 0.000 2.095 320 L HA -0.018 4.322 4.340 -0.000 0.000 0.204 320 L C 1.666 178.311 176.870 -0.374 0.000 1.080 320 L CA 1.665 56.368 54.840 -0.229 0.000 0.759 320 L CB -0.359 41.521 42.059 -0.299 0.000 0.914 320 L HN 0.068 nan 8.230 nan 0.000 0.439 321 F N -1.321 118.534 119.950 -0.158 0.000 2.776 321 F HA 0.101 4.628 4.527 -0.000 0.000 0.300 321 F C 1.300 176.894 175.800 -0.343 0.000 1.116 321 F CA 0.202 58.064 58.000 -0.231 0.000 1.375 321 F CB -0.189 38.683 39.000 -0.214 0.000 1.109 321 F HN 0.090 nan 8.300 nan 0.000 0.585 322 T N -4.219 110.234 114.554 -0.169 0.000 2.858 322 T HA 0.364 4.714 4.350 -0.000 0.000 0.285 322 T C -0.059 174.435 174.700 -0.344 0.000 1.052 322 T CA -0.468 61.474 62.100 -0.264 0.000 1.009 322 T CB 1.182 70.031 68.868 -0.032 0.000 1.241 322 T HN -0.118 nan 8.240 nan 0.000 0.542 323 F N -0.034 119.967 119.950 0.086 0.000 2.639 323 F HA 0.452 4.979 4.527 -0.000 0.000 0.302 323 F C 0.175 176.051 175.800 0.126 0.000 1.097 323 F CA -0.781 57.285 58.000 0.109 0.000 1.294 323 F CB -0.229 38.829 39.000 0.097 0.000 1.027 323 F HN 0.222 nan 8.300 nan 0.000 0.550 324 L N 2.136 123.494 121.223 0.225 0.000 2.453 324 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 324 L C -1.914 175.038 176.870 0.137 0.000 1.182 324 L CA -1.562 53.381 54.840 0.172 0.000 0.858 324 L CB -0.564 41.571 42.059 0.127 0.000 1.120 324 L HN -0.140 nan 8.230 nan 0.000 0.474 325 P HA 0.052 nan 4.420 nan 0.000 0.267 325 P C 0.943 178.286 177.300 0.072 0.000 1.200 325 P CA -0.154 62.999 63.100 0.089 0.000 0.772 325 P CB 0.518 32.262 31.700 0.074 0.000 0.855 326 L N 3.957 125.213 121.223 0.055 0.000 2.079 326 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 326 L C -0.650 176.252 176.870 0.055 0.000 1.081 326 L CA 1.894 56.762 54.840 0.047 0.000 0.752 326 L CB -1.847 40.230 42.059 0.031 0.000 0.896 326 L HN 0.433 nan 8.230 nan 0.000 0.433 327 P HA -0.190 nan 4.420 nan 0.000 0.216 327 P C 1.430 178.777 177.300 0.079 0.000 1.150 327 P CA 1.280 64.414 63.100 0.057 0.000 0.837 327 P CB 0.075 31.798 31.700 0.039 0.000 0.786 328 E N -0.539 119.706 120.200 0.076 0.000 2.072 328 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 328 E C 1.958 178.630 176.600 0.121 0.000 0.985 328 E CA 0.819 57.278 56.400 0.098 0.000 0.801 328 E CB -0.404 29.345 29.700 0.081 0.000 0.750 328 E HN 0.181 nan 8.360 nan 0.000 0.452 329 I N 1.556 122.181 120.570 0.091 0.000 2.226 329 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 329 I C 1.929 178.092 176.117 0.077 0.000 1.100 329 I CA 1.031 62.377 61.300 0.077 0.000 1.374 329 I CB -0.253 37.784 38.000 0.062 0.000 1.057 329 I HN 0.084 nan 8.210 nan 0.000 0.413 330 D N -0.226 120.224 120.400 0.084 0.000 2.097 330 D HA -0.249 4.391 4.640 -0.000 0.000 0.195 330 D C 1.998 178.354 176.300 0.094 0.000 0.989 330 D CA 1.613 55.660 54.000 0.078 0.000 0.827 330 D CB -0.407 40.438 40.800 0.076 0.000 0.966 330 D HN 0.429 nan 8.370 nan 0.000 0.456 331 H N 0.749 119.841 119.070 0.035 0.000 2.352 331 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 331 H C 2.226 177.580 175.328 0.043 0.000 1.097 331 H CA 1.234 57.304 56.048 0.037 0.000 1.311 331 H CB -0.339 29.443 29.762 0.034 0.000 1.377 331 H HN 0.070 nan 8.280 nan 0.000 0.504 332 I N -0.457 120.162 120.570 0.081 0.000 2.208 332 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 332 I C 1.865 177.985 176.117 0.005 0.000 1.097 332 I CA 1.043 62.362 61.300 0.033 0.000 1.363 332 I CB -0.165 37.869 38.000 0.057 0.000 1.051 332 I HN 0.355 nan 8.210 nan 0.000 0.413 333 M N -0.381 119.228 119.600 0.016 0.000 2.296 333 M HA -0.179 4.301 4.480 -0.000 0.000 0.265 333 M C 2.183 178.507 176.300 0.039 0.000 1.064 333 M CA 1.639 56.963 55.300 0.039 0.000 1.109 333 M CB -1.119 31.501 32.600 0.034 0.000 1.396 333 M HN 0.291 nan 8.290 nan 0.000 0.430 334 Q N -0.307 119.473 119.800 -0.033 0.000 2.123 334 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 334 Q C 1.962 177.907 176.000 -0.093 0.000 0.966 334 Q CA 0.922 56.686 55.803 -0.066 0.000 0.845 334 Q CB -0.070 28.609 28.738 -0.098 0.000 0.907 334 Q HN 0.268 nan 8.270 nan 0.000 0.439 335 L N -0.142 120.995 121.223 -0.144 0.000 2.141 335 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 335 L C 2.265 179.131 176.870 -0.006 0.000 1.094 335 L CA 1.672 56.451 54.840 -0.101 0.000 0.763 335 L CB -0.801 41.191 42.059 -0.111 0.000 0.908 335 L HN 0.385 nan 8.230 nan 0.000 0.437 336 H N -0.951 118.081 119.070 -0.063 0.000 2.395 336 H HA -0.053 4.503 4.556 0.000 0.000 0.299 336 H C 2.023 177.330 175.328 -0.034 0.000 1.070 336 H CA 1.449 57.474 56.048 -0.038 0.000 1.356 336 H CB 0.506 30.249 29.762 -0.031 0.000 1.401 336 H HN 0.141 nan 8.280 nan 0.000 0.524 337 V N 1.192 121.044 119.914 -0.103 0.000 2.759 337 V HA -0.170 3.950 4.120 -0.000 0.000 0.256 337 V C 2.436 178.445 176.094 -0.142 0.000 1.080 337 V CA 1.831 64.044 62.300 -0.145 0.000 1.101 337 V CB -0.354 31.440 31.823 -0.049 0.000 0.698 337 V HN 0.206 nan 8.190 nan 0.000 0.477 338 K N 0.623 120.958 120.400 -0.109 0.000 2.166 338 K HA 0.027 4.347 4.320 -0.000 0.000 0.201 338 K C 0.936 177.482 176.600 -0.089 0.000 1.052 338 K CA 0.888 57.127 56.287 -0.081 0.000 0.969 338 K CB 0.297 32.765 32.500 -0.054 0.000 0.761 338 K HN 0.391 nan 8.250 nan 0.000 0.459 339 E N 0.373 120.513 120.200 -0.100 0.000 3.588 339 E HA 0.179 4.529 4.350 -0.000 0.000 0.213 339 E C -2.332 174.192 176.600 -0.126 0.000 1.168 339 E CA -1.682 54.671 56.400 -0.078 0.000 1.254 339 E CB 1.148 30.833 29.700 -0.025 0.000 1.302 339 E HN 0.103 nan 8.360 nan 0.000 0.429 340 P HA -0.208 nan 4.420 nan 0.000 0.216 340 P C 1.236 178.490 177.300 -0.078 0.000 1.150 340 P CA 1.234 64.115 63.100 -0.365 0.000 0.843 340 P CB 0.407 31.927 31.700 -0.301 0.000 0.787 341 E N -0.250 119.926 120.200 -0.040 0.000 2.160 341 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 341 E C 1.972 178.598 176.600 0.045 0.000 0.991 341 E CA 1.091 57.496 56.400 0.009 0.000 0.810 341 E CB -0.709 28.991 29.700 0.000 0.000 0.742 341 E HN 0.383 nan 8.360 nan 0.000 0.466 342 R N 0.474 121.006 120.500 0.053 0.000 2.193 342 R HA 0.029 4.369 4.340 -0.000 0.000 0.229 342 R C 0.397 176.760 176.300 0.104 0.000 1.110 342 R CA 0.278 56.422 56.100 0.074 0.000 0.988 342 R CB -0.188 30.153 30.300 0.068 0.000 0.871 342 R HN 0.112 nan 8.270 nan 0.000 0.458 343 R N -0.919 119.678 120.500 0.161 0.000 3.322 343 R HA -0.183 4.157 4.340 -0.000 0.000 0.253 343 R C 1.013 177.352 176.300 0.066 0.000 0.987 343 R CA 0.172 56.352 56.100 0.134 0.000 0.666 343 R CB -2.246 28.098 30.300 0.074 0.000 1.072 343 R HN 0.517 nan 8.270 nan 0.000 0.447 344 G N 1.441 110.303 108.800 0.102 0.000 2.459 344 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 344 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 344 G C -0.857 174.031 174.900 -0.019 0.000 1.183 344 G CA 1.071 46.202 45.100 0.051 0.000 0.776 344 G HN 0.317 nan 8.290 nan 0.000 0.552 345 P HA -0.127 nan 4.420 nan 0.000 0.214 345 P C 1.857 179.086 177.300 -0.118 0.000 1.163 345 P CA 1.567 64.579 63.100 -0.146 0.000 0.889 345 P CB -0.067 31.446 31.700 -0.311 0.000 0.790 346 Q N -0.087 119.621 119.800 -0.153 0.000 2.077 346 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 346 Q C 2.029 177.963 176.000 -0.110 0.000 0.989 346 Q CA 1.863 57.589 55.803 -0.128 0.000 0.853 346 Q CB -0.705 27.958 28.738 -0.125 0.000 0.907 346 Q HN 0.298 nan 8.270 nan 0.000 0.418 347 K N -0.296 120.076 120.400 -0.047 0.000 2.097 347 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 347 K C 2.122 178.723 176.600 0.002 0.000 1.050 347 K CA 1.021 57.311 56.287 0.005 0.000 0.938 347 K CB -0.058 32.502 32.500 0.101 0.000 0.718 347 K HN -0.049 nan 8.250 nan 0.000 0.442 348 R N 1.744 122.245 120.500 0.002 0.000 2.075 348 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 348 R C 2.081 178.371 176.300 -0.016 0.000 1.126 348 R CA 1.097 57.209 56.100 0.020 0.000 0.963 348 R CB -0.764 29.553 30.300 0.027 0.000 0.858 348 R HN 0.172 nan 8.270 nan 0.000 0.435 349 L N 0.187 121.373 121.223 -0.062 0.000 2.017 349 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 349 L C 2.099 178.822 176.870 -0.245 0.000 1.073 349 L CA 2.343 57.115 54.840 -0.114 0.000 0.745 349 L CB -1.004 41.013 42.059 -0.070 0.000 0.894 349 L HN 0.224 nan 8.230 nan 0.000 0.432 350 A N -0.392 122.256 122.820 -0.286 0.000 1.902 350 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 350 A C 2.445 179.888 177.584 -0.235 0.000 1.181 350 A CA 1.875 53.622 52.037 -0.483 0.000 0.623 350 A CB -1.202 17.086 19.000 -1.185 0.000 0.818 350 A HN 0.616 nan 8.150 nan 0.000 0.443 351 A N -0.450 122.357 122.820 -0.022 0.000 1.898 351 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 351 A C 1.953 179.616 177.584 0.131 0.000 1.181 351 A CA 1.596 53.739 52.037 0.178 0.000 0.620 351 A CB -0.411 18.703 19.000 0.189 0.000 0.819 351 A HN 0.452 nan 8.150 nan 0.000 0.442 352 E N 0.004 120.249 120.200 0.076 0.000 2.058 352 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 352 E C 2.225 178.896 176.600 0.118 0.000 0.997 352 E CA 1.553 58.047 56.400 0.156 0.000 0.801 352 E CB -0.696 29.069 29.700 0.108 0.000 0.746 352 E HN 0.402 nan 8.360 nan 0.000 0.450 353 V N 1.275 121.117 119.914 -0.119 0.000 2.453 353 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 353 V C 2.365 178.439 176.094 -0.033 0.000 1.048 353 V CA 1.934 64.106 62.300 -0.212 0.000 1.049 353 V CB -0.851 30.520 31.823 -0.752 0.000 0.672 353 V HN 0.252 nan 8.190 nan 0.000 0.457 354 T N -0.258 114.331 114.554 0.059 0.000 2.788 354 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 354 T C 1.934 176.776 174.700 0.237 0.000 1.044 354 T CA 1.805 64.042 62.100 0.229 0.000 1.139 354 T CB -0.189 68.908 68.868 0.381 0.000 0.867 354 T HN 0.460 nan 8.240 nan 0.000 0.454 355 K N 0.469 121.016 120.400 0.244 0.000 2.148 355 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 355 K C 2.175 178.983 176.600 0.347 0.000 1.050 355 K CA 0.792 57.243 56.287 0.275 0.000 0.942 355 K CB -0.201 32.452 32.500 0.254 0.000 0.724 355 K HN 0.196 nan 8.250 nan 0.000 0.446 356 L N 0.391 121.823 121.223 0.349 0.000 2.179 356 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 356 L C 1.715 178.650 176.870 0.108 0.000 1.096 356 L CA 1.200 56.189 54.840 0.248 0.000 0.779 356 L CB 0.067 42.097 42.059 -0.047 0.000 0.922 356 L HN -0.044 nan 8.230 nan 0.000 0.443 357 V N -0.965 118.953 119.914 0.007 0.000 2.535 357 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 357 V C 1.569 177.463 176.094 -0.335 0.000 1.045 357 V CA 1.294 63.470 62.300 -0.206 0.000 1.058 357 V CB -0.627 30.978 31.823 -0.363 0.000 0.689 357 V HN 0.516 nan 8.190 nan 0.000 0.461 358 H N -0.652 118.513 119.070 0.158 0.000 2.785 358 H HA 0.465 5.021 4.556 -0.000 0.000 0.268 358 H C 1.126 176.528 175.328 0.125 0.000 1.153 358 H CA 0.559 56.689 56.048 0.137 0.000 1.111 358 H CB 0.500 30.346 29.762 0.141 0.000 1.633 358 H HN 0.434 nan 8.280 nan 0.000 0.576 359 G N 1.388 110.316 108.800 0.214 0.000 2.804 359 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.230 359 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.230 359 G C 0.849 175.838 174.900 0.147 0.000 1.386 359 G CA 0.019 45.218 45.100 0.165 0.000 0.875 359 G HN 0.374 nan 8.290 nan 0.000 0.557 360 R N -0.253 120.302 120.500 0.092 0.000 2.096 360 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 360 R C 2.571 178.916 176.300 0.074 0.000 1.127 360 R CA 1.588 57.729 56.100 0.068 0.000 0.968 360 R CB -0.243 30.074 30.300 0.028 0.000 0.861 360 R HN 0.625 nan 8.270 nan 0.000 0.440 361 E N 0.204 120.447 120.200 0.072 0.000 2.058 361 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 361 E C 1.936 178.582 176.600 0.077 0.000 0.997 361 E CA 1.746 58.183 56.400 0.061 0.000 0.801 361 E CB -0.253 29.481 29.700 0.056 0.000 0.746 361 E HN 0.421 nan 8.360 nan 0.000 0.450 362 G N 1.494 110.368 108.800 0.123 0.000 2.418 362 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 362 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 362 G C 1.619 176.610 174.900 0.151 0.000 1.158 362 G CA 0.912 46.099 45.100 0.145 0.000 0.771 362 G HN 0.338 nan 8.290 nan 0.000 0.545 363 L N 0.807 122.130 121.223 0.167 0.000 2.093 363 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 363 L C 2.062 178.980 176.870 0.079 0.000 1.085 363 L CA 1.994 56.931 54.840 0.162 0.000 0.755 363 L CB -0.471 41.689 42.059 0.168 0.000 0.904 363 L HN 0.082 nan 8.230 nan 0.000 0.435 364 D N -0.908 119.526 120.400 0.057 0.000 2.097 364 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 364 D C 2.333 178.630 176.300 -0.005 0.000 0.989 364 D CA 1.650 55.662 54.000 0.020 0.000 0.827 364 D CB -0.191 40.621 40.800 0.018 0.000 0.966 364 D HN 0.513 nan 8.370 nan 0.000 0.456 365 S N 0.893 116.597 115.700 0.007 0.000 2.370 365 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 365 S C 2.179 176.764 174.600 -0.025 0.000 1.033 365 S CA 1.762 59.955 58.200 -0.012 0.000 1.011 365 S CB -0.192 63.010 63.200 0.004 0.000 0.852 365 S HN 0.207 nan 8.310 nan 0.000 0.457 366 A N 1.786 124.613 122.820 0.011 0.000 1.908 366 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 366 A C 2.271 179.741 177.584 -0.191 0.000 1.181 366 A CA 1.687 53.722 52.037 -0.003 0.000 0.627 366 A CB -0.621 18.386 19.000 0.011 0.000 0.818 366 A HN 0.686 nan 8.150 nan 0.000 0.445 367 K N -0.762 119.528 120.400 -0.183 0.000 2.103 367 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 367 K C 2.294 178.821 176.600 -0.122 0.000 1.052 367 K CA 1.014 57.196 56.287 -0.175 0.000 0.945 367 K CB -0.186 32.269 32.500 -0.075 0.000 0.722 367 K HN 0.390 nan 8.250 nan 0.000 0.443 368 R N 0.538 120.976 120.500 -0.103 0.000 2.080 368 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 368 R C 2.536 178.739 176.300 -0.161 0.000 1.137 368 R CA 1.712 57.750 56.100 -0.103 0.000 0.943 368 R CB -0.655 29.592 30.300 -0.088 0.000 0.846 368 R HN 0.259 nan 8.270 nan 0.000 0.431 369 C N -0.296 118.852 119.300 -0.253 0.000 2.429 369 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 369 C C 2.755 177.502 174.990 -0.404 0.000 1.262 369 C CA 0.980 59.711 59.018 -0.479 0.000 1.733 369 C CB -0.868 26.293 27.740 -0.966 0.000 2.010 369 C HN 0.552 nan 8.230 nan 0.000 0.483 370 T N 0.409 114.846 114.554 -0.194 0.000 2.788 370 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 370 T C 1.833 176.525 174.700 -0.012 0.000 1.044 370 T CA 1.430 63.539 62.100 0.015 0.000 1.139 370 T CB -0.266 68.600 68.868 -0.003 0.000 0.867 370 T HN 0.636 nan 8.240 nan 0.000 0.454 371 Q N 0.538 120.307 119.800 -0.052 0.000 2.020 371 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 371 Q C 2.776 178.753 176.000 -0.038 0.000 0.982 371 Q CA 1.423 57.208 55.803 -0.030 0.000 0.838 371 Q CB -0.370 28.346 28.738 -0.036 0.000 0.899 371 Q HN 0.542 nan 8.270 nan 0.000 0.423 372 A N 1.031 123.805 122.820 -0.075 0.000 1.903 372 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 372 A C 1.280 178.833 177.584 -0.053 0.000 1.191 372 A CA 1.056 53.048 52.037 -0.076 0.000 0.638 372 A CB -0.958 17.970 19.000 -0.120 0.000 0.823 372 A HN 0.266 nan 8.150 nan 0.000 0.451 373 L N 0.000 121.193 121.223 -0.051 0.000 2.949 373 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 373 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 373 L CB 0.000 42.084 42.059 0.042 0.000 0.961 373 L HN 0.000 nan 8.230 nan 0.000 0.502