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 2ib9_1_B DATA FIRST_RESID 37 DATA SEQUENCE PTLKEVVIVS ATRTPIGSFL GSLSLLPATK LGSIAIQGAI EKAGIPKEEV DATA SEQUENCE KEAYMGNVLQ GGEGQAPTRQ AVLGAGLPIS TPCTTINKVC ASGMKAIMMA DATA SEQUENCE SQSLMCGHQD VMVAGGMESM SNVPYVMNRG STPYGGVKLE DLIVKDGLTD DATA SEQUENCE VYNKIHMGSC AENTAKKLNI ARNEQDAYAI NSYTRSKAAW EAGKFGNEVI DATA SEQUENCE PVTVTVKGQP DVVVKEDEEY KRVDFSKVPK LKTVFQKENG TVTAANASTL DATA SEQUENCE NDGAAALVLM TADAAKRLNV TPLARIVAFA DAAVEPIDFP IAPVYAASMV DATA SEQUENCE LKDVGLKKED IAMWEVNEAF SLVVLANIKM LEIDPQKVNI NGGAVSLGHP DATA SEQUENCE IGMSGARIVG HLTHALKQGE YGLASICNGG GGASAMLIQK L 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 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.294 177.300 -0.011 0.000 1.155 37 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 37 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 38 T N 1.004 115.550 114.554 -0.013 0.000 2.902 38 T HA 0.565 4.915 4.350 -0.000 0.000 0.280 38 T C 0.160 174.846 174.700 -0.023 0.000 0.992 38 T CA -0.693 61.398 62.100 -0.016 0.000 1.015 38 T CB 0.344 69.205 68.868 -0.013 0.000 1.044 38 T HN 0.302 nan 8.240 nan 0.000 0.520 39 L N 3.564 124.773 121.223 -0.024 0.000 2.455 39 L HA 0.266 4.606 4.340 -0.000 0.000 0.272 39 L C 0.774 177.631 176.870 -0.022 0.000 1.174 39 L CA -0.018 54.806 54.840 -0.027 0.000 0.869 39 L CB 0.341 42.384 42.059 -0.027 0.000 1.130 39 L HN 0.561 nan 8.230 nan 0.000 0.474 40 K N 2.672 123.059 120.400 -0.022 0.000 2.185 40 K HA 0.176 4.495 4.320 -0.000 0.000 0.271 40 K C -0.109 176.488 176.600 -0.004 0.000 1.013 40 K CA -0.530 55.748 56.287 -0.014 0.000 0.943 40 K CB 1.007 33.497 32.500 -0.017 0.000 0.998 40 K HN 0.483 nan 8.250 nan 0.000 0.468 41 E N 1.972 122.170 120.200 -0.003 0.000 2.338 41 E HA 0.107 4.457 4.350 -0.000 0.000 0.272 41 E C -1.130 175.475 176.600 0.009 0.000 1.029 41 E CA -0.456 55.946 56.400 0.003 0.000 0.872 41 E CB 0.856 30.554 29.700 -0.003 0.000 1.015 41 E HN 0.159 nan 8.360 nan 0.000 0.417 42 V N 5.379 125.307 119.914 0.023 0.000 2.459 42 V HA 0.360 4.480 4.120 -0.000 0.000 0.295 42 V C -0.157 175.949 176.094 0.020 0.000 1.029 42 V CA -0.694 61.623 62.300 0.028 0.000 0.874 42 V CB 1.466 33.325 31.823 0.060 0.000 0.985 42 V HN 0.571 nan 8.190 nan 0.000 0.438 43 V N 2.808 122.725 119.914 0.004 0.000 2.823 43 V HA 0.677 4.797 4.120 -0.000 0.000 0.312 43 V C -0.527 175.558 176.094 -0.016 0.000 1.072 43 V CA -0.915 61.380 62.300 -0.009 0.000 0.937 43 V CB 1.983 33.795 31.823 -0.018 0.000 1.013 43 V HN 0.656 nan 8.190 nan 0.000 0.430 44 I N 3.939 124.493 120.570 -0.027 0.000 2.352 44 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 44 I C 1.188 177.276 176.117 -0.048 0.000 1.036 44 I CA -0.255 61.022 61.300 -0.038 0.000 1.336 44 I CB 1.744 39.712 38.000 -0.053 0.000 1.407 44 I HN 0.755 nan 8.210 nan 0.000 0.497 45 V N 2.116 122.009 119.914 -0.036 0.000 3.125 45 V HA 0.234 4.354 4.120 -0.000 0.000 0.249 45 V C 0.657 176.735 176.094 -0.027 0.000 1.113 45 V CA 0.682 62.963 62.300 -0.031 0.000 1.106 45 V CB -0.163 31.648 31.823 -0.019 0.000 0.768 45 V HN 0.754 nan 8.190 nan 0.000 0.468 46 S N -0.820 114.867 115.700 -0.022 0.000 2.565 46 S HA 0.884 5.354 4.470 -0.000 0.000 0.269 46 S C -0.844 173.762 174.600 0.010 0.000 1.153 46 S CA -0.093 58.110 58.200 0.004 0.000 0.835 46 S CB 1.745 64.966 63.200 0.035 0.000 1.122 46 S HN 1.761 nan 8.310 nan 0.000 0.462 47 A N 0.880 123.744 122.820 0.075 0.000 2.456 47 A HA 0.818 5.138 4.320 -0.000 0.000 0.288 47 A C -0.573 177.163 177.584 0.254 0.000 1.042 47 A CA -0.472 51.637 52.037 0.120 0.000 0.738 47 A CB 1.578 20.602 19.000 0.040 0.000 1.266 47 A HN 1.012 nan 8.150 nan 0.000 0.407 48 T N 1.175 115.821 114.554 0.155 0.000 2.900 48 T HA 0.806 5.156 4.350 -0.000 0.000 0.303 48 T C -0.764 173.995 174.700 0.099 0.000 1.142 48 T CA -0.542 61.633 62.100 0.125 0.000 1.007 48 T CB 1.206 70.127 68.868 0.089 0.000 1.156 48 T HN 1.166 nan 8.240 nan 0.000 0.490 49 R N 0.242 120.795 120.500 0.089 0.000 2.739 49 R HA 0.729 5.069 4.340 -0.000 0.000 0.271 49 R C -0.453 175.889 176.300 0.071 0.000 1.010 49 R CA -0.959 55.187 56.100 0.077 0.000 0.897 49 R CB 0.719 31.069 30.300 0.082 0.000 1.236 49 R HN 0.656 nan 8.270 nan 0.000 0.466 50 T N -0.724 113.867 114.554 0.060 0.000 2.813 50 T HA 0.369 4.719 4.350 -0.000 0.000 0.297 50 T C -2.093 172.647 174.700 0.068 0.000 1.036 50 T CA -1.416 60.718 62.100 0.057 0.000 1.044 50 T CB 0.695 69.587 68.868 0.040 0.000 0.993 50 T HN 0.392 nan 8.240 nan 0.000 0.535 51 P HA 0.233 nan 4.420 nan 0.000 0.269 51 P C -0.491 176.830 177.300 0.037 0.000 1.217 51 P CA -0.217 62.920 63.100 0.062 0.000 0.783 51 P CB 0.227 31.936 31.700 0.015 0.000 0.898 52 I N 0.969 121.558 120.570 0.033 0.000 2.331 52 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 52 I C 1.116 177.241 176.117 0.014 0.000 0.998 52 I CA -0.025 61.293 61.300 0.030 0.000 1.267 52 I CB 1.018 39.043 38.000 0.041 0.000 1.386 52 I HN 0.304 nan 8.210 nan 0.000 0.476 53 G N 3.830 112.640 108.800 0.016 0.000 2.410 53 G HA2 0.469 4.429 3.960 -0.000 0.000 0.330 53 G HA3 0.469 4.429 3.960 -0.000 0.000 0.330 53 G C -0.435 174.485 174.900 0.033 0.000 1.142 53 G CA -0.361 44.742 45.100 0.005 0.000 0.902 53 G HN 0.560 nan 8.290 nan 0.000 0.491 54 S N -0.165 115.553 115.700 0.030 0.000 2.600 54 S HA 0.219 4.689 4.470 -0.000 0.000 0.265 54 S C -0.066 174.605 174.600 0.119 0.000 1.325 54 S CA -0.380 57.866 58.200 0.076 0.000 1.002 54 S CB 0.674 63.908 63.200 0.056 0.000 0.921 54 S HN 0.435 nan 8.310 nan 0.000 0.554 55 F N 2.555 122.506 119.950 0.001 0.000 2.569 55 F HA 0.083 4.609 4.527 -0.000 0.000 0.395 55 F C 0.929 176.727 175.800 -0.003 0.000 1.028 55 F CA -0.225 57.775 58.000 -0.001 0.000 1.158 55 F CB -0.961 38.044 39.000 0.009 0.000 1.023 55 F HN 0.495 nan 8.300 nan 0.000 0.547 56 L N 4.453 125.432 121.223 -0.407 0.000 3.865 56 L HA -0.287 4.053 4.340 -0.000 0.000 0.408 56 L C 0.912 177.691 176.870 -0.152 0.000 1.209 56 L CA 0.451 55.081 54.840 -0.349 0.000 0.940 56 L CB -2.303 39.492 42.059 -0.440 0.000 1.971 56 L HN 0.817 nan 8.230 nan 0.000 0.899 57 G N -0.406 108.341 108.800 -0.088 0.000 3.134 57 G HA2 0.410 4.370 3.960 -0.000 0.000 0.158 57 G HA3 0.410 4.370 3.960 -0.000 0.000 0.158 57 G C 1.013 175.881 174.900 -0.052 0.000 1.334 57 G CA 0.418 45.486 45.100 -0.054 0.000 1.001 57 G HN 0.291 nan 8.290 nan 0.000 0.600 58 S N -0.573 115.100 115.700 -0.044 0.000 2.400 58 S HA -0.027 4.443 4.470 -0.000 0.000 0.232 58 S C 1.887 176.465 174.600 -0.037 0.000 1.025 58 S CA 1.207 59.380 58.200 -0.044 0.000 0.993 58 S CB -0.284 62.886 63.200 -0.051 0.000 0.808 58 S HN 0.262 nan 8.310 nan 0.000 0.478 59 L N 1.978 123.183 121.223 -0.031 0.000 2.728 59 L HA 0.263 4.603 4.340 -0.000 0.000 0.238 59 L C 2.193 179.046 176.870 -0.028 0.000 1.143 59 L CA 0.413 55.239 54.840 -0.023 0.000 0.937 59 L CB -0.103 41.950 42.059 -0.011 0.000 1.225 59 L HN 0.442 nan 8.230 nan 0.000 0.507 60 S N -0.185 115.488 115.700 -0.045 0.000 2.474 60 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 60 S C 1.673 176.240 174.600 -0.054 0.000 0.997 60 S CA 0.687 58.848 58.200 -0.064 0.000 0.949 60 S CB -0.316 62.818 63.200 -0.110 0.000 0.766 60 S HN 0.467 nan 8.310 nan 0.000 0.517 61 L N 0.495 121.693 121.223 -0.042 0.000 2.478 61 L HA 0.274 4.614 4.340 -0.000 0.000 0.223 61 L C 0.368 177.225 176.870 -0.022 0.000 1.140 61 L CA 0.259 55.080 54.840 -0.032 0.000 0.842 61 L CB -0.325 41.717 42.059 -0.028 0.000 0.953 61 L HN 0.287 nan 8.230 nan 0.000 0.452 62 L N 0.765 121.976 121.223 -0.019 0.000 2.275 62 L HA 0.357 4.697 4.340 -0.000 0.000 0.288 62 L C -2.170 174.695 176.870 -0.009 0.000 1.046 62 L CA -2.116 52.717 54.840 -0.011 0.000 0.805 62 L CB 0.639 42.694 42.059 -0.006 0.000 1.193 62 L HN -0.238 nan 8.230 nan 0.000 0.426 63 P HA 0.028 nan 4.420 nan 0.000 0.269 63 P C 0.416 177.715 177.300 -0.001 0.000 1.215 63 P CA -0.100 62.997 63.100 -0.004 0.000 0.780 63 P CB 0.874 32.572 31.700 -0.003 0.000 0.898 64 A N 2.478 125.298 122.820 -0.000 0.000 1.927 64 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 64 A C 2.016 179.604 177.584 0.006 0.000 1.185 64 A CA 2.796 54.834 52.037 0.003 0.000 0.639 64 A CB -2.132 16.867 19.000 -0.000 0.000 0.820 64 A HN 0.665 nan 8.150 nan 0.000 0.451 65 T N -2.177 112.380 114.554 0.005 0.000 2.867 65 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 65 T C 1.813 176.519 174.700 0.009 0.000 1.057 65 T CA 1.731 63.836 62.100 0.008 0.000 1.136 65 T CB -0.189 68.683 68.868 0.007 0.000 0.874 65 T HN 0.412 nan 8.240 nan 0.000 0.466 66 K N 1.472 121.876 120.400 0.007 0.000 2.025 66 K HA 0.161 4.481 4.320 -0.000 0.000 0.207 66 K C 2.215 178.821 176.600 0.011 0.000 1.049 66 K CA 1.076 57.368 56.287 0.007 0.000 0.933 66 K CB -0.906 31.596 32.500 0.004 0.000 0.714 66 K HN 0.449 nan 8.250 nan 0.000 0.438 67 L N -0.118 121.112 121.223 0.011 0.000 2.043 67 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 67 L C 2.475 179.356 176.870 0.020 0.000 1.075 67 L CA 1.612 56.461 54.840 0.015 0.000 0.752 67 L CB -1.109 40.959 42.059 0.015 0.000 0.891 67 L HN 0.473 nan 8.230 nan 0.000 0.432 68 G N -0.827 107.984 108.800 0.018 0.000 2.446 68 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 68 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 68 G C 1.736 176.649 174.900 0.021 0.000 1.168 68 G CA 1.060 46.173 45.100 0.021 0.000 0.771 68 G HN 0.363 nan 8.290 nan 0.000 0.551 69 S N 0.472 116.183 115.700 0.018 0.000 2.370 69 S HA -0.076 4.394 4.470 -0.000 0.000 0.226 69 S C 2.291 176.902 174.600 0.019 0.000 1.033 69 S CA 1.068 59.278 58.200 0.017 0.000 1.011 69 S CB -0.238 62.970 63.200 0.013 0.000 0.852 69 S HN 0.395 nan 8.310 nan 0.000 0.457 70 I N 1.558 122.140 120.570 0.020 0.000 2.179 70 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 70 I C 2.670 178.804 176.117 0.028 0.000 1.088 70 I CA 1.241 62.555 61.300 0.023 0.000 1.357 70 I CB -0.456 37.558 38.000 0.023 0.000 1.051 70 I HN 0.272 nan 8.210 nan 0.000 0.409 71 A N 0.713 123.552 122.820 0.031 0.000 1.930 71 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 71 A C 2.296 179.901 177.584 0.036 0.000 1.175 71 A CA 1.403 53.463 52.037 0.039 0.000 0.627 71 A CB -0.766 18.259 19.000 0.042 0.000 0.815 71 A HN 0.378 nan 8.150 nan 0.000 0.443 72 I N -0.875 119.713 120.570 0.029 0.000 2.202 72 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 72 I C 2.810 178.940 176.117 0.022 0.000 1.091 72 I CA 1.802 63.116 61.300 0.024 0.000 1.368 72 I CB -0.324 37.688 38.000 0.019 0.000 1.058 72 I HN 0.494 nan 8.210 nan 0.000 0.410 73 Q N 0.817 120.630 119.800 0.021 0.000 2.084 73 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 73 Q C 2.231 178.245 176.000 0.023 0.000 0.978 73 Q CA 1.910 57.724 55.803 0.019 0.000 0.844 73 Q CB -0.302 28.446 28.738 0.018 0.000 0.898 73 Q HN 0.564 nan 8.270 nan 0.000 0.426 74 G N 0.267 109.085 108.800 0.029 0.000 2.446 74 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 74 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 74 G C 1.446 176.369 174.900 0.038 0.000 1.168 74 G CA 0.932 46.053 45.100 0.035 0.000 0.771 74 G HN 0.504 nan 8.290 nan 0.000 0.551 75 A N 0.483 123.327 122.820 0.040 0.000 1.933 75 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 75 A C 2.409 180.011 177.584 0.030 0.000 1.175 75 A CA 1.283 53.345 52.037 0.042 0.000 0.628 75 A CB -0.305 18.718 19.000 0.040 0.000 0.814 75 A HN 0.398 nan 8.150 nan 0.000 0.444 76 I N -0.638 119.945 120.570 0.022 0.000 2.286 76 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 76 I C 2.494 178.621 176.117 0.016 0.000 1.104 76 I CA 1.191 62.499 61.300 0.015 0.000 1.397 76 I CB -0.384 37.622 38.000 0.010 0.000 1.072 76 I HN 0.406 nan 8.210 nan 0.000 0.417 77 E N 0.982 121.194 120.200 0.019 0.000 2.058 77 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 77 E C 2.129 178.743 176.600 0.022 0.000 0.997 77 E CA 1.094 57.506 56.400 0.019 0.000 0.801 77 E CB -0.075 29.637 29.700 0.020 0.000 0.746 77 E HN 0.360 nan 8.360 nan 0.000 0.450 78 K N 0.372 120.790 120.400 0.030 0.000 2.103 78 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 78 K C 2.092 178.709 176.600 0.029 0.000 1.048 78 K CA 0.993 57.302 56.287 0.036 0.000 0.930 78 K CB -0.270 32.264 32.500 0.057 0.000 0.716 78 K HN 0.079 nan 8.250 nan 0.000 0.444 79 A N 0.424 123.258 122.820 0.023 0.000 2.019 79 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 79 A C 1.621 179.210 177.584 0.009 0.000 1.164 79 A CA 1.721 53.765 52.037 0.013 0.000 0.644 79 A CB -0.565 18.439 19.000 0.007 0.000 0.805 79 A HN 0.437 nan 8.150 nan 0.000 0.449 80 G N -0.855 107.951 108.800 0.010 0.000 2.143 80 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.248 80 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.248 80 G C 0.203 175.106 174.900 0.004 0.000 0.991 80 G CA 0.452 45.557 45.100 0.007 0.000 0.689 80 G HN 1.416 nan 8.290 nan 0.000 0.522 81 I N -2.373 118.199 120.570 0.003 0.000 2.707 81 I HA 0.803 4.973 4.170 -0.000 0.000 0.309 81 I C -2.053 174.065 176.117 0.001 0.000 1.001 81 I CA -3.164 58.136 61.300 0.001 0.000 1.129 81 I CB 1.208 39.207 38.000 -0.002 0.000 1.308 81 I HN -0.143 nan 8.210 nan 0.000 0.466 82 P HA 0.100 nan 4.420 nan 0.000 0.268 82 P C 0.076 177.376 177.300 -0.000 0.000 1.205 82 P CA -0.404 62.696 63.100 0.001 0.000 0.771 82 P CB 0.605 32.305 31.700 -0.000 0.000 0.858 83 K N 1.998 122.398 120.400 0.001 0.000 2.209 83 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 83 K C 0.798 177.397 176.600 -0.002 0.000 1.048 83 K CA 1.506 57.793 56.287 0.000 0.000 0.940 83 K CB -0.257 32.245 32.500 0.002 0.000 0.729 83 K HN 0.226 nan 8.250 nan 0.000 0.451 84 E N 1.304 121.503 120.200 -0.002 0.000 2.333 84 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 84 E C 1.640 178.237 176.600 -0.005 0.000 1.007 84 E CA 0.796 57.194 56.400 -0.003 0.000 0.845 84 E CB 0.020 29.719 29.700 -0.001 0.000 0.766 84 E HN 0.344 nan 8.360 nan 0.000 0.507 85 E N 0.033 120.230 120.200 -0.006 0.000 2.274 85 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 85 E C 0.073 176.665 176.600 -0.013 0.000 0.996 85 E CA 0.244 56.639 56.400 -0.008 0.000 0.840 85 E CB 0.162 29.858 29.700 -0.007 0.000 0.772 85 E HN 0.077 nan 8.360 nan 0.000 0.491 86 V N 3.357 123.263 119.914 -0.014 0.000 2.446 86 V HA -0.026 4.094 4.120 -0.000 0.000 0.276 86 V C 1.323 177.401 176.094 -0.025 0.000 1.030 86 V CA 0.277 62.563 62.300 -0.023 0.000 1.033 86 V CB 0.918 32.729 31.823 -0.021 0.000 0.993 86 V HN 0.011 nan 8.190 nan 0.000 0.477 87 K N 3.308 123.687 120.400 -0.035 0.000 2.284 87 K HA 0.244 4.564 4.320 -0.000 0.000 0.198 87 K C 0.598 177.173 176.600 -0.042 0.000 1.048 87 K CA 0.455 56.724 56.287 -0.031 0.000 0.987 87 K CB 0.705 33.189 32.500 -0.026 0.000 0.800 87 K HN 0.808 nan 8.250 nan 0.000 0.486 88 E N -1.165 118.991 120.200 -0.074 0.000 2.401 88 E HA 0.541 4.891 4.350 -0.000 0.000 0.280 88 E C -2.001 174.506 176.600 -0.155 0.000 1.039 88 E CA -0.618 55.721 56.400 -0.100 0.000 0.814 88 E CB 1.982 31.604 29.700 -0.130 0.000 1.275 88 E HN 0.003 nan 8.360 nan 0.000 0.448 89 A N 2.159 124.905 122.820 -0.123 0.000 2.455 89 A HA 0.679 4.998 4.320 -0.000 0.000 0.300 89 A C -2.058 175.569 177.584 0.072 0.000 1.040 89 A CA -0.518 51.472 52.037 -0.079 0.000 0.697 89 A CB 0.888 19.885 19.000 -0.004 0.000 1.265 89 A HN 0.411 nan 8.150 nan 0.000 0.407 90 Y N 1.840 122.138 120.300 -0.004 0.000 2.376 90 Y HA 0.704 5.254 4.550 -0.000 0.000 0.340 90 Y C -0.105 175.790 175.900 -0.008 0.000 0.965 90 Y CA -1.928 56.168 58.100 -0.007 0.000 1.078 90 Y CB 1.950 40.402 38.460 -0.014 0.000 1.193 90 Y HN 0.520 nan 8.280 nan 0.000 0.452 91 M N 2.309 121.998 119.600 0.148 0.000 2.326 91 M HA 0.438 4.918 4.480 -0.000 0.000 0.306 91 M C 0.361 176.686 176.300 0.042 0.000 1.054 91 M CA -0.888 54.458 55.300 0.077 0.000 0.922 91 M CB 1.887 34.520 32.600 0.054 0.000 1.632 91 M HN 0.787 nan 8.290 nan 0.000 0.436 92 G N 2.233 111.051 108.800 0.029 0.000 2.442 92 G HA2 0.344 4.303 3.960 -0.000 0.000 0.249 92 G HA3 0.344 4.303 3.960 -0.000 0.000 0.249 92 G C -0.317 174.583 174.900 0.000 0.000 1.263 92 G CA -0.251 44.853 45.100 0.007 0.000 0.846 92 G HN 0.861 nan 8.290 nan 0.000 0.555 93 N N 1.499 120.191 118.700 -0.013 0.000 3.063 93 N HA 0.061 4.801 4.740 -0.000 0.000 0.242 93 N C 0.207 175.698 175.510 -0.031 0.000 1.146 93 N CA -0.689 52.350 53.050 -0.019 0.000 0.974 93 N CB 1.509 39.989 38.487 -0.011 0.000 1.584 93 N HN 0.140 nan 8.380 nan 0.000 0.636 94 V N 3.064 122.951 119.914 -0.044 0.000 2.685 94 V HA 0.147 4.267 4.120 -0.000 0.000 0.244 94 V C 0.747 176.809 176.094 -0.053 0.000 1.054 94 V CA 0.846 63.113 62.300 -0.054 0.000 1.076 94 V CB 0.008 31.785 31.823 -0.076 0.000 0.725 94 V HN 0.584 nan 8.190 nan 0.000 0.467 95 L N 0.806 121.998 121.223 -0.052 0.000 2.371 95 L HA 0.364 4.704 4.340 -0.000 0.000 0.262 95 L C 0.834 177.682 176.870 -0.036 0.000 1.054 95 L CA 0.104 54.915 54.840 -0.050 0.000 0.924 95 L CB 0.960 42.983 42.059 -0.059 0.000 1.295 95 L HN 0.187 nan 8.230 nan 0.000 0.441 96 Q N 1.296 121.078 119.800 -0.030 0.000 2.408 96 Q HA 0.120 4.460 4.340 -0.000 0.000 0.205 96 Q C 1.312 177.302 176.000 -0.018 0.000 0.919 96 Q CA -0.052 55.738 55.803 -0.021 0.000 0.932 96 Q CB 0.576 29.302 28.738 -0.019 0.000 1.058 96 Q HN 0.741 nan 8.270 nan 0.000 0.517 97 G N 0.115 108.902 108.800 -0.021 0.000 2.225 97 G HA2 0.254 4.214 3.960 -0.000 0.000 0.245 97 G HA3 0.254 4.214 3.960 -0.000 0.000 0.245 97 G C 0.887 175.780 174.900 -0.011 0.000 1.249 97 G CA 0.312 45.403 45.100 -0.015 0.000 0.919 97 G HN 0.360 nan 8.290 nan 0.000 0.486 98 G N 1.913 110.710 108.800 -0.004 0.000 2.184 98 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 98 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 98 G C 0.881 175.780 174.900 -0.001 0.000 0.975 98 G CA 0.674 45.774 45.100 -0.000 0.000 0.642 98 G HN 0.701 nan 8.290 nan 0.000 0.536 99 E N 0.381 120.579 120.200 -0.004 0.000 2.482 99 E HA 0.384 4.734 4.350 -0.000 0.000 0.196 99 E C 1.584 178.184 176.600 -0.001 0.000 1.047 99 E CA 0.422 56.820 56.400 -0.003 0.000 0.869 99 E CB 0.058 29.755 29.700 -0.005 0.000 0.836 99 E HN 1.556 nan 8.360 nan 0.000 0.520 100 G N 1.690 110.490 108.800 -0.000 0.000 2.757 100 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.638 100 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.638 100 G C -0.619 174.282 174.900 0.001 0.000 1.344 100 G CA -0.615 44.485 45.100 0.001 0.000 0.855 100 G HN 0.214 nan 8.290 nan 0.000 0.537 101 Q N 0.127 119.929 119.800 0.002 0.000 2.330 101 Q HA 0.457 4.797 4.340 -0.000 0.000 0.279 101 Q C 1.063 177.066 176.000 0.004 0.000 1.024 101 Q CA 0.884 56.688 55.803 0.003 0.000 0.900 101 Q CB 0.220 28.960 28.738 0.003 0.000 1.221 101 Q HN 2.472 nan 8.270 nan 0.000 0.396 102 A N 4.772 127.595 122.820 0.004 0.000 2.136 102 A HA -0.136 4.184 4.320 -0.000 0.000 0.274 102 A C -1.930 175.660 177.584 0.009 0.000 1.388 102 A CA 0.145 52.187 52.037 0.007 0.000 0.741 102 A CB -1.206 17.800 19.000 0.011 0.000 1.173 102 A HN 0.815 nan 8.150 nan 0.000 0.329 103 P HA -0.182 nan 4.420 nan 0.000 0.216 103 P C 1.781 179.090 177.300 0.015 0.000 1.154 103 P CA 2.111 65.216 63.100 0.008 0.000 0.865 103 P CB -0.058 31.645 31.700 0.004 0.000 0.789 104 T N -0.808 113.759 114.554 0.022 0.000 2.746 104 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 104 T C 1.904 176.622 174.700 0.030 0.000 1.039 104 T CA 1.475 63.595 62.100 0.033 0.000 1.142 104 T CB -0.487 68.413 68.868 0.054 0.000 0.866 104 T HN 0.022 nan 8.240 nan 0.000 0.444 105 R N 1.364 121.880 120.500 0.026 0.000 2.081 105 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 105 R C 2.445 178.754 176.300 0.016 0.000 1.131 105 R CA 1.619 57.732 56.100 0.022 0.000 0.960 105 R CB -0.503 29.808 30.300 0.019 0.000 0.856 105 R HN 0.493 nan 8.270 nan 0.000 0.436 106 Q N -0.671 119.137 119.800 0.014 0.000 2.061 106 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 106 Q C 2.149 178.156 176.000 0.012 0.000 0.984 106 Q CA 1.874 57.684 55.803 0.011 0.000 0.846 106 Q CB -0.313 28.430 28.738 0.009 0.000 0.902 106 Q HN 0.476 nan 8.270 nan 0.000 0.421 107 A N 0.382 123.211 122.820 0.015 0.000 1.883 107 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 107 A C 2.360 179.953 177.584 0.016 0.000 1.186 107 A CA 1.574 53.621 52.037 0.016 0.000 0.624 107 A CB -0.829 18.183 19.000 0.019 0.000 0.822 107 A HN 0.225 nan 8.150 nan 0.000 0.444 108 V N 0.024 119.949 119.914 0.017 0.000 2.307 108 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 108 V C 2.578 178.679 176.094 0.011 0.000 1.045 108 V CA 1.981 64.290 62.300 0.014 0.000 1.024 108 V CB -0.635 31.198 31.823 0.016 0.000 0.651 108 V HN 0.568 nan 8.190 nan 0.000 0.449 109 L N 0.129 121.358 121.223 0.011 0.000 2.109 109 L HA -0.024 4.315 4.340 -0.000 0.000 0.207 109 L C 2.626 179.501 176.870 0.008 0.000 1.086 109 L CA 1.564 56.409 54.840 0.009 0.000 0.760 109 L CB -1.184 40.880 42.059 0.009 0.000 0.910 109 L HN 0.482 nan 8.230 nan 0.000 0.437 110 G N -0.240 108.565 108.800 0.009 0.000 2.479 110 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 110 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 110 G C 1.515 176.420 174.900 0.009 0.000 1.115 110 G CA 0.776 45.881 45.100 0.009 0.000 0.757 110 G HN 0.472 nan 8.290 nan 0.000 0.560 111 A N -0.534 122.292 122.820 0.010 0.000 2.251 111 A HA 0.490 4.810 4.320 -0.000 0.000 0.209 111 A C 1.976 179.566 177.584 0.009 0.000 1.187 111 A CA 1.183 53.226 52.037 0.011 0.000 0.823 111 A CB -0.304 18.703 19.000 0.012 0.000 0.846 111 A HN 1.523 nan 8.150 nan 0.000 0.486 112 G N -1.011 107.794 108.800 0.008 0.000 2.143 112 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.249 112 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.249 112 G C 0.126 175.030 174.900 0.005 0.000 0.981 112 G CA 0.285 45.388 45.100 0.006 0.000 0.665 112 G HN 0.424 nan 8.290 nan 0.000 0.528 113 L N 0.846 122.072 121.223 0.005 0.000 2.464 113 L HA 0.371 4.710 4.340 -0.000 0.000 0.264 113 L C -1.254 175.618 176.870 0.003 0.000 1.199 113 L CA -1.802 53.040 54.840 0.003 0.000 0.818 113 L CB 0.315 42.376 42.059 0.002 0.000 1.102 113 L HN -0.049 nan 8.230 nan 0.000 0.473 114 P HA -0.013 nan 4.420 nan 0.000 0.269 114 P C 0.469 177.771 177.300 0.003 0.000 1.215 114 P CA -0.275 62.827 63.100 0.002 0.000 0.780 114 P CB 0.393 32.094 31.700 0.001 0.000 0.898 115 I N -0.533 120.039 120.570 0.004 0.000 2.916 115 I HA -0.127 4.043 4.170 -0.000 0.000 0.267 115 I C 1.348 177.468 176.117 0.005 0.000 1.263 115 I CA 1.279 62.582 61.300 0.005 0.000 1.471 115 I CB -1.730 36.273 38.000 0.005 0.000 1.089 115 I HN 0.163 nan 8.210 nan 0.000 0.468 116 S N -0.923 114.779 115.700 0.003 0.000 2.603 116 S HA 0.107 4.577 4.470 -0.000 0.000 0.220 116 S C 0.828 175.429 174.600 0.003 0.000 0.967 116 S CA -0.172 58.030 58.200 0.003 0.000 0.920 116 S CB -1.398 61.803 63.200 0.002 0.000 0.773 116 S HN 0.468 nan 8.310 nan 0.000 0.529 117 T N 5.110 119.666 114.554 0.003 0.000 2.739 117 T HA 0.379 4.729 4.350 -0.000 0.000 0.298 117 T C -2.617 172.090 174.700 0.010 0.000 0.929 117 T CA -1.157 60.944 62.100 0.002 0.000 1.014 117 T CB 0.672 69.540 68.868 -0.001 0.000 0.914 117 T HN 0.213 nan 8.240 nan 0.000 0.509 118 P HA 0.346 nan 4.420 nan 0.000 0.271 118 P C -0.775 176.557 177.300 0.052 0.000 1.218 118 P CA -0.508 62.611 63.100 0.033 0.000 0.780 118 P CB 0.460 32.183 31.700 0.038 0.000 0.901 119 C N 1.538 120.882 119.300 0.072 0.000 2.609 119 C HA 0.653 5.113 4.460 -0.000 0.000 0.313 119 C C -0.410 174.650 174.990 0.116 0.000 1.175 119 C CA -0.139 58.938 59.018 0.098 0.000 1.434 119 C CB 1.633 29.409 27.740 0.060 0.000 2.005 119 C HN 0.508 nan 8.230 nan 0.000 0.471 120 T N 1.967 116.625 114.554 0.174 0.000 2.916 120 T HA 0.505 4.855 4.350 -0.000 0.000 0.298 120 T C -0.455 174.267 174.700 0.036 0.000 1.031 120 T CA -0.334 61.809 62.100 0.071 0.000 0.993 120 T CB 1.696 70.544 68.868 -0.033 0.000 1.045 120 T HN 0.626 nan 8.240 nan 0.000 0.454 121 T N 3.927 118.476 114.554 -0.009 0.000 2.799 121 T HA 0.535 4.885 4.350 -0.000 0.000 0.286 121 T C -0.116 174.551 174.700 -0.056 0.000 0.973 121 T CA -0.701 61.390 62.100 -0.015 0.000 1.035 121 T CB 0.388 69.252 68.868 -0.007 0.000 0.932 121 T HN 0.318 nan 8.240 nan 0.000 0.469 122 I N 3.696 124.234 120.570 -0.054 0.000 2.404 122 I HA 0.426 4.596 4.170 -0.000 0.000 0.293 122 I C 0.031 176.120 176.117 -0.047 0.000 0.992 122 I CA -0.970 60.285 61.300 -0.076 0.000 1.149 122 I CB 1.517 39.464 38.000 -0.090 0.000 1.315 122 I HN 0.559 nan 8.210 nan 0.000 0.446 123 N N 5.480 124.152 118.700 -0.048 0.000 2.576 123 N HA 0.218 4.958 4.740 -0.000 0.000 0.269 123 N C -0.557 174.935 175.510 -0.031 0.000 1.058 123 N CA -0.249 52.779 53.050 -0.037 0.000 0.860 123 N CB 1.130 39.596 38.487 -0.036 0.000 1.249 123 N HN 0.571 nan 8.380 nan 0.000 0.525 124 K N 4.096 124.482 120.400 -0.024 0.000 3.045 124 K HA 0.225 4.545 4.320 -0.000 0.000 0.211 124 K C 0.182 176.774 176.600 -0.013 0.000 1.141 124 K CA -0.409 55.870 56.287 -0.012 0.000 1.036 124 K CB -0.099 32.399 32.500 -0.004 0.000 0.851 124 K HN 0.340 nan 8.250 nan 0.000 0.462 125 V N -1.339 118.558 119.914 -0.028 0.000 0.690 125 V HA -0.582 3.538 4.120 -0.000 0.000 0.092 125 V C 1.699 177.774 176.094 -0.032 0.000 0.781 125 V CA 1.813 64.086 62.300 -0.045 0.000 3.099 125 V CB -1.770 30.017 31.823 -0.060 0.000 0.189 125 V HN 0.620 nan 8.190 nan 0.000 0.087 126 C N 1.135 120.424 119.300 -0.019 0.000 2.419 126 C HA 0.236 4.696 4.460 -0.000 0.000 0.283 126 C C 2.647 177.680 174.990 0.071 0.000 1.373 126 C CA 0.832 59.878 59.018 0.046 0.000 1.781 126 C CB -2.024 25.775 27.740 0.098 0.000 1.886 126 C HN 1.139 nan 8.230 nan 0.000 0.520 127 A N 0.784 123.630 122.820 0.043 0.000 2.251 127 A HA 0.107 4.427 4.320 -0.000 0.000 0.209 127 A C 2.090 179.690 177.584 0.026 0.000 1.187 127 A CA 0.927 52.991 52.037 0.044 0.000 0.823 127 A CB -0.441 18.585 19.000 0.043 0.000 0.846 127 A HN 0.512 nan 8.150 nan 0.000 0.486 128 S N 0.231 115.940 115.700 0.014 0.000 2.365 128 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 128 S C 2.068 176.672 174.600 0.007 0.000 1.039 128 S CA 1.509 59.709 58.200 -0.000 0.000 1.033 128 S CB -0.558 62.636 63.200 -0.011 0.000 0.887 128 S HN 0.754 nan 8.310 nan 0.000 0.447 129 G N 0.930 109.743 108.800 0.021 0.000 2.422 129 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 129 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 129 G C 1.363 176.275 174.900 0.020 0.000 1.140 129 G CA 0.830 45.947 45.100 0.027 0.000 0.775 129 G HN 0.452 nan 8.290 nan 0.000 0.545 130 M N -0.257 119.354 119.600 0.018 0.000 2.156 130 M HA 0.118 4.598 4.480 -0.000 0.000 0.264 130 M C 2.471 178.747 176.300 -0.040 0.000 1.067 130 M CA 1.591 56.891 55.300 -0.001 0.000 1.131 130 M CB 0.037 32.648 32.600 0.019 0.000 1.368 130 M HN 0.148 nan 8.290 nan 0.000 0.416 131 K N 0.925 121.307 120.400 -0.029 0.000 2.097 131 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 131 K C 1.702 178.268 176.600 -0.058 0.000 1.049 131 K CA 1.794 58.048 56.287 -0.055 0.000 0.933 131 K CB -0.655 31.826 32.500 -0.032 0.000 0.717 131 K HN 0.424 nan 8.250 nan 0.000 0.442 132 A N 0.637 123.448 122.820 -0.014 0.000 1.908 132 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 132 A C 2.246 179.873 177.584 0.071 0.000 1.181 132 A CA 1.935 54.006 52.037 0.058 0.000 0.627 132 A CB -0.707 18.341 19.000 0.079 0.000 0.818 132 A HN 0.353 nan 8.150 nan 0.000 0.445 133 I N -0.972 119.588 120.570 -0.016 0.000 2.315 133 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 133 I C 2.699 178.704 176.117 -0.187 0.000 1.117 133 I CA 1.453 62.715 61.300 -0.062 0.000 1.404 133 I CB -0.315 37.649 38.000 -0.060 0.000 1.071 133 I HN 0.330 nan 8.210 nan 0.000 0.419 134 M N -0.363 119.033 119.600 -0.340 0.000 2.086 134 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 134 M C 2.418 178.468 176.300 -0.416 0.000 1.067 134 M CA 2.001 56.825 55.300 -0.793 0.000 1.116 134 M CB -0.360 31.780 32.600 -0.768 0.000 1.348 134 M HN 0.183 nan 8.290 nan 0.000 0.407 135 M N -0.310 119.220 119.600 -0.117 0.000 2.132 135 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 135 M C 2.471 178.919 176.300 0.247 0.000 1.065 135 M CA 1.588 56.935 55.300 0.078 0.000 1.122 135 M CB -0.574 32.050 32.600 0.041 0.000 1.365 135 M HN 0.368 nan 8.290 nan 0.000 0.411 136 A N -0.154 122.805 122.820 0.231 0.000 1.933 136 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 136 A C 2.286 179.872 177.584 0.002 0.000 1.175 136 A CA 2.076 54.123 52.037 0.017 0.000 0.628 136 A CB -0.783 18.145 19.000 -0.120 0.000 0.814 136 A HN 0.443 nan 8.150 nan 0.000 0.444 137 S N -0.214 115.480 115.700 -0.009 0.000 2.382 137 S HA -0.228 4.242 4.470 -0.000 0.000 0.228 137 S C 2.072 176.751 174.600 0.132 0.000 1.027 137 S CA 1.636 59.870 58.200 0.058 0.000 0.991 137 S CB -0.342 62.915 63.200 0.095 0.000 0.823 137 S HN 0.718 nan 8.310 nan 0.000 0.469 138 Q N 0.560 120.452 119.800 0.154 0.000 2.124 138 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 138 Q C 2.465 178.520 176.000 0.091 0.000 0.977 138 Q CA 1.427 57.328 55.803 0.164 0.000 0.850 138 Q CB -0.287 28.560 28.738 0.180 0.000 0.901 138 Q HN 0.485 nan 8.270 nan 0.000 0.429 139 S N 0.461 116.224 115.700 0.106 0.000 2.356 139 S HA -0.110 4.360 4.470 -0.000 0.000 0.223 139 S C 1.898 176.506 174.600 0.013 0.000 1.032 139 S CA 0.867 59.124 58.200 0.096 0.000 1.005 139 S CB -0.187 63.080 63.200 0.112 0.000 0.867 139 S HN 0.288 nan 8.310 nan 0.000 0.449 140 L N 0.624 121.852 121.223 0.007 0.000 2.017 140 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 140 L C 2.770 179.625 176.870 -0.024 0.000 1.073 140 L CA 1.591 56.426 54.840 -0.008 0.000 0.745 140 L CB -0.570 41.488 42.059 -0.002 0.000 0.894 140 L HN 0.389 nan 8.230 nan 0.000 0.432 141 M N -1.096 118.501 119.600 -0.005 0.000 2.149 141 M HA -0.258 4.221 4.480 -0.000 0.000 0.261 141 M C 2.303 178.555 176.300 -0.079 0.000 1.064 141 M CA 1.497 56.788 55.300 -0.016 0.000 1.102 141 M CB -0.601 32.015 32.600 0.027 0.000 1.369 141 M HN 0.378 nan 8.290 nan 0.000 0.408 142 C N 0.124 119.326 119.300 -0.164 0.000 2.472 142 C HA 0.130 4.590 4.460 -0.000 0.000 0.278 142 C C 1.750 176.520 174.990 -0.368 0.000 1.447 142 C CA 0.669 59.470 59.018 -0.361 0.000 1.773 142 C CB -1.518 25.765 27.740 -0.761 0.000 1.793 142 C HN 0.866 nan 8.230 nan 0.000 0.544 143 G N -0.139 108.545 108.800 -0.192 0.000 2.176 143 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 143 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 143 G C 0.265 175.173 174.900 0.014 0.000 1.024 143 G CA 0.700 45.755 45.100 -0.075 0.000 0.755 143 G HN 0.754 nan 8.290 nan 0.000 0.507 144 H N -0.881 118.197 119.070 0.013 0.000 2.512 144 H HA 0.183 4.739 4.556 0.000 0.000 0.279 144 H C 1.216 176.543 175.328 -0.001 0.000 0.999 144 H CA 0.968 57.023 56.048 0.012 0.000 1.283 144 H CB 0.332 30.108 29.762 0.024 0.000 1.421 144 H HN 0.390 nan 8.280 nan 0.000 0.554 145 Q N 0.213 120.072 119.800 0.098 0.000 2.501 145 Q HA 0.063 4.403 4.340 -0.000 0.000 0.288 145 Q C -0.418 175.588 176.000 0.009 0.000 1.051 145 Q CA -0.320 55.503 55.803 0.034 0.000 0.788 145 Q CB 2.083 30.818 28.738 -0.005 0.000 1.469 145 Q HN 0.343 nan 8.270 nan 0.000 0.416 146 D N -1.349 119.050 120.400 -0.002 0.000 2.454 146 D HA 0.136 4.776 4.640 -0.000 0.000 0.214 146 D C 0.134 176.424 176.300 -0.017 0.000 1.088 146 D CA 0.235 54.231 54.000 -0.008 0.000 0.855 146 D CB 0.902 41.700 40.800 -0.003 0.000 1.025 146 D HN 0.124 nan 8.370 nan 0.000 0.502 147 V N 1.052 120.950 119.914 -0.025 0.000 2.668 147 V HA 0.479 4.599 4.120 -0.000 0.000 0.304 147 V C -0.585 175.476 176.094 -0.054 0.000 1.071 147 V CA -0.560 61.721 62.300 -0.033 0.000 0.894 147 V CB 1.874 33.682 31.823 -0.024 0.000 1.008 147 V HN 0.060 nan 8.190 nan 0.000 0.425 148 M N 3.688 123.246 119.600 -0.070 0.000 2.631 148 M HA 0.689 5.169 4.480 -0.000 0.000 0.288 148 M C -1.291 174.959 176.300 -0.084 0.000 1.260 148 M CA -1.015 54.221 55.300 -0.108 0.000 0.842 148 M CB 2.791 35.279 32.600 -0.186 0.000 1.743 148 M HN 0.427 nan 8.290 nan 0.000 0.461 149 V N 1.298 121.158 119.914 -0.091 0.000 2.513 149 V HA 0.962 5.082 4.120 -0.000 0.000 0.299 149 V C -1.281 174.780 176.094 -0.056 0.000 1.035 149 V CA -0.168 62.101 62.300 -0.053 0.000 0.889 149 V CB 1.466 33.274 31.823 -0.025 0.000 0.988 149 V HN 0.940 nan 8.190 nan 0.000 0.440 150 A N 4.285 127.092 122.820 -0.022 0.000 2.486 150 A HA 1.044 5.364 4.320 -0.000 0.000 0.300 150 A C -0.056 177.545 177.584 0.029 0.000 1.048 150 A CA 0.141 52.187 52.037 0.014 0.000 0.696 150 A CB 1.870 20.874 19.000 0.007 0.000 1.278 150 A HN 1.968 nan 8.150 nan 0.000 0.405 151 G N -0.536 108.292 108.800 0.046 0.000 2.393 151 G HA2 0.739 4.699 3.960 -0.000 0.000 0.264 151 G HA3 0.739 4.699 3.960 -0.000 0.000 0.264 151 G C -0.331 174.594 174.900 0.042 0.000 1.221 151 G CA 0.421 45.545 45.100 0.041 0.000 0.912 151 G HN 2.026 nan 8.290 nan 0.000 0.483 152 G N -0.727 108.096 108.800 0.038 0.000 2.677 152 G HA2 0.756 4.716 3.960 -0.000 0.000 0.291 152 G HA3 0.756 4.716 3.960 -0.000 0.000 0.291 152 G C -0.782 174.135 174.900 0.027 0.000 1.435 152 G CA 0.062 45.180 45.100 0.031 0.000 0.826 152 G HN 1.563 nan 8.290 nan 0.000 0.491 153 M N -0.323 119.287 119.600 0.017 0.000 2.465 153 M HA 0.906 5.386 4.480 -0.000 0.000 0.284 153 M C -1.840 174.459 176.300 -0.000 0.000 1.212 153 M CA -0.931 54.377 55.300 0.013 0.000 0.910 153 M CB 2.732 35.341 32.600 0.014 0.000 1.725 153 M HN 0.504 nan 8.290 nan 0.000 0.477 154 E N 0.742 120.941 120.200 -0.002 0.000 2.354 154 E HA 0.502 4.852 4.350 -0.000 0.000 0.283 154 E C -1.963 174.637 176.600 -0.001 0.000 0.938 154 E CA -0.200 56.193 56.400 -0.013 0.000 0.777 154 E CB 2.542 32.220 29.700 -0.038 0.000 1.222 154 E HN 0.726 nan 8.360 nan 0.000 0.423 155 S N 4.783 120.484 115.700 0.002 0.000 2.399 155 S HA 0.281 4.751 4.470 -0.000 0.000 0.215 155 S C 0.614 175.234 174.600 0.034 0.000 1.456 155 S CA -0.371 57.838 58.200 0.015 0.000 1.199 155 S CB 0.076 63.279 63.200 0.005 0.000 1.063 155 S HN 0.703 nan 8.310 nan 0.000 0.476 156 M N 1.780 121.423 119.600 0.071 0.000 2.296 156 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 156 M C 2.157 178.617 176.300 0.267 0.000 1.064 156 M CA 1.070 56.452 55.300 0.135 0.000 1.109 156 M CB -0.332 32.336 32.600 0.113 0.000 1.396 156 M HN 0.538 nan 8.290 nan 0.000 0.430 157 S N 0.822 116.614 115.700 0.154 0.000 2.400 157 S HA -0.077 4.393 4.470 -0.000 0.000 0.232 157 S C 1.391 175.951 174.600 -0.067 0.000 1.025 157 S CA 1.069 59.213 58.200 -0.093 0.000 0.993 157 S CB -0.311 62.792 63.200 -0.163 0.000 0.808 157 S HN 0.514 nan 8.310 nan 0.000 0.478 158 N N 0.980 119.671 118.700 -0.014 0.000 2.230 158 N HA 0.146 4.886 4.740 -0.000 0.000 0.202 158 N C -0.409 175.092 175.510 -0.014 0.000 1.119 158 N CA 0.075 53.114 53.050 -0.019 0.000 0.851 158 N CB 0.488 38.964 38.487 -0.018 0.000 0.990 158 N HN 0.161 nan 8.380 nan 0.000 0.497 159 V N 4.081 123.990 119.914 -0.008 0.000 2.585 159 V HA 0.098 4.218 4.120 -0.000 0.000 0.296 159 V C -1.523 174.508 176.094 -0.105 0.000 1.035 159 V CA -0.694 61.579 62.300 -0.045 0.000 1.084 159 V CB 0.683 32.478 31.823 -0.047 0.000 0.953 159 V HN 0.132 nan 8.190 nan 0.000 0.483 160 P HA 0.411 nan 4.420 nan 0.000 0.297 160 P C -1.363 175.808 177.300 -0.216 0.000 1.307 160 P CA -0.640 62.406 63.100 -0.091 0.000 0.773 160 P CB 0.726 32.429 31.700 0.007 0.000 1.265 161 Y N -1.282 119.030 120.300 0.021 0.000 2.419 161 Y HA 0.459 5.008 4.550 -0.000 0.000 0.328 161 Y C 0.615 176.521 175.900 0.009 0.000 1.162 161 Y CA -0.657 57.453 58.100 0.017 0.000 1.174 161 Y CB 1.421 39.892 38.460 0.018 0.000 1.228 161 Y HN 0.093 nan 8.280 nan 0.000 0.473 162 V N 0.930 120.938 119.914 0.157 0.000 2.715 162 V HA 0.651 4.770 4.120 -0.000 0.000 0.310 162 V C -0.615 175.524 176.094 0.074 0.000 1.054 162 V CA -1.135 61.217 62.300 0.086 0.000 0.928 162 V CB 1.912 33.761 31.823 0.044 0.000 1.007 162 V HN 0.878 nan 8.190 nan 0.000 0.437 163 M N 3.524 123.153 119.600 0.049 0.000 2.321 163 M HA 0.565 5.045 4.480 -0.000 0.000 0.315 163 M C -0.734 175.580 176.300 0.023 0.000 1.052 163 M CA -0.525 54.795 55.300 0.033 0.000 0.936 163 M CB 1.625 34.240 32.600 0.025 0.000 1.639 163 M HN 0.871 nan 8.290 nan 0.000 0.433 164 N N 3.710 122.421 118.700 0.019 0.000 2.412 164 N HA 0.040 4.780 4.740 -0.000 0.000 0.254 164 N C -0.493 175.025 175.510 0.013 0.000 1.232 164 N CA 0.234 53.292 53.050 0.015 0.000 0.880 164 N CB 0.488 38.983 38.487 0.013 0.000 1.076 164 N HN 0.624 nan 8.380 nan 0.000 0.458 165 R N 0.917 121.424 120.500 0.011 0.000 2.590 165 R HA 0.381 4.721 4.340 -0.000 0.000 0.274 165 R C 0.623 176.929 176.300 0.010 0.000 1.061 165 R CA 0.582 56.688 56.100 0.010 0.000 1.081 165 R CB -0.071 30.234 30.300 0.009 0.000 0.984 165 R HN 0.766 nan 8.270 nan 0.000 0.448 166 G N 1.416 110.223 108.800 0.010 0.000 2.293 166 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.282 166 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.282 166 G C -1.318 173.590 174.900 0.013 0.000 1.299 166 G CA -0.310 44.797 45.100 0.011 0.000 1.018 166 G HN 0.762 nan 8.290 nan 0.000 0.478 167 S N -0.306 115.403 115.700 0.015 0.000 2.525 167 S HA 0.621 5.091 4.470 -0.000 0.000 0.278 167 S C 0.500 175.113 174.600 0.021 0.000 1.234 167 S CA 0.594 58.805 58.200 0.018 0.000 1.058 167 S CB 1.197 64.409 63.200 0.021 0.000 0.983 167 S HN 1.995 nan 8.310 nan 0.000 0.495 168 T N 1.008 115.575 114.554 0.020 0.000 2.853 168 T HA 0.369 4.719 4.350 -0.000 0.000 0.298 168 T C -2.512 172.207 174.700 0.033 0.000 0.978 168 T CA -1.119 60.992 62.100 0.018 0.000 1.152 168 T CB -0.704 68.170 68.868 0.010 0.000 0.914 168 T HN 0.523 nan 8.240 nan 0.000 0.539 169 P HA 0.167 nan 4.420 nan 0.000 0.276 169 P C -0.541 176.800 177.300 0.069 0.000 1.235 169 P CA -0.703 62.432 63.100 0.058 0.000 0.772 169 P CB 0.123 31.847 31.700 0.041 0.000 0.871 170 Y N 2.504 122.805 120.300 0.002 0.000 2.895 170 Y HA 0.180 4.730 4.550 -0.000 0.000 0.334 170 Y C 1.629 177.529 175.900 0.001 0.000 1.261 170 Y CA 2.129 60.230 58.100 0.001 0.000 1.560 170 Y CB -0.183 38.278 38.460 0.001 0.000 1.253 170 Y HN 0.830 nan 8.280 nan 0.000 0.582 171 G N 2.263 110.648 108.800 -0.691 0.000 2.195 171 G HA2 0.136 4.096 3.960 -0.000 0.000 0.224 171 G HA3 0.136 4.096 3.960 -0.000 0.000 0.224 171 G C 0.670 175.436 174.900 -0.225 0.000 0.990 171 G CA 0.209 45.029 45.100 -0.466 0.000 0.639 171 G HN 2.183 nan 8.290 nan 0.000 0.514 172 G N -2.263 106.440 108.800 -0.163 0.000 2.631 172 G HA2 0.404 4.364 3.960 -0.000 0.000 0.504 172 G HA3 0.404 4.364 3.960 -0.000 0.000 0.504 172 G C -0.411 174.458 174.900 -0.052 0.000 1.306 172 G CA 0.507 45.550 45.100 -0.095 0.000 0.897 172 G HN 1.900 nan 8.290 nan 0.000 0.520 173 V N -0.293 119.598 119.914 -0.038 0.000 3.120 173 V HA 0.768 4.888 4.120 -0.000 0.000 0.303 173 V C -0.448 175.636 176.094 -0.016 0.000 1.238 173 V CA -0.407 61.882 62.300 -0.018 0.000 1.008 173 V CB 2.012 33.830 31.823 -0.008 0.000 1.064 173 V HN 1.136 nan 8.190 nan 0.000 0.434 174 K N 5.444 125.842 120.400 -0.003 0.000 2.253 174 K HA 0.543 4.863 4.320 -0.000 0.000 0.277 174 K C -0.797 175.815 176.600 0.020 0.000 1.053 174 K CA -0.595 55.694 56.287 0.004 0.000 0.892 174 K CB 0.798 33.306 32.500 0.014 0.000 1.102 174 K HN 0.690 nan 8.250 nan 0.000 0.469 175 L N 4.735 125.968 121.223 0.016 0.000 2.418 175 L HA 0.122 4.462 4.340 -0.000 0.000 0.274 175 L C 0.447 177.393 176.870 0.128 0.000 1.135 175 L CA 0.164 55.036 54.840 0.054 0.000 0.870 175 L CB 0.292 42.365 42.059 0.024 0.000 1.154 175 L HN 0.590 nan 8.230 nan 0.000 0.462 176 E N 2.105 122.385 120.200 0.134 0.000 2.331 176 E HA 0.078 4.428 4.350 -0.000 0.000 0.272 176 E C -0.639 176.080 176.600 0.198 0.000 1.036 176 E CA -0.643 55.843 56.400 0.142 0.000 0.864 176 E CB 1.415 31.156 29.700 0.069 0.000 1.035 176 E HN 0.397 nan 8.360 nan 0.000 0.408 177 D N 2.903 123.397 120.400 0.157 0.000 2.317 177 D HA 0.030 4.670 4.640 -0.000 0.000 0.252 177 D C 0.848 177.095 176.300 -0.089 0.000 1.174 177 D CA 0.022 53.985 54.000 -0.063 0.000 0.866 177 D CB 0.920 41.705 40.800 -0.026 0.000 1.127 177 D HN 0.432 nan 8.370 nan 0.000 0.467 178 L N 4.169 125.307 121.223 -0.142 0.000 2.275 178 L HA -0.120 4.220 4.340 -0.000 0.000 0.215 178 L C 2.257 179.067 176.870 -0.101 0.000 1.119 178 L CA 0.442 55.225 54.840 -0.095 0.000 0.790 178 L CB -0.108 41.901 42.059 -0.084 0.000 0.919 178 L HN 0.560 nan 8.230 nan 0.000 0.443 179 I N -0.895 119.602 120.570 -0.122 0.000 2.163 179 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 179 I C 2.391 178.445 176.117 -0.105 0.000 1.085 179 I CA 1.202 62.433 61.300 -0.114 0.000 1.347 179 I CB -0.244 37.679 38.000 -0.128 0.000 1.044 179 I HN 0.029 nan 8.210 nan 0.000 0.408 180 V N 0.679 120.547 119.914 -0.075 0.000 2.283 180 V HA -0.259 3.861 4.120 -0.000 0.000 0.243 180 V C 2.473 178.526 176.094 -0.068 0.000 1.039 180 V CA 1.853 64.124 62.300 -0.050 0.000 1.016 180 V CB -0.626 31.208 31.823 0.017 0.000 0.650 180 V HN 0.368 nan 8.190 nan 0.000 0.449 181 K N -0.386 119.983 120.400 -0.053 0.000 2.057 181 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 181 K C 1.633 178.188 176.600 -0.076 0.000 1.050 181 K CA 1.855 58.110 56.287 -0.053 0.000 0.935 181 K CB -0.035 32.446 32.500 -0.032 0.000 0.715 181 K HN 0.433 nan 8.250 nan 0.000 0.439 182 D N -1.502 118.849 120.400 -0.081 0.000 2.379 182 D HA 0.045 4.685 4.640 -0.000 0.000 0.218 182 D C 1.597 177.833 176.300 -0.106 0.000 1.006 182 D CA 0.775 54.724 54.000 -0.085 0.000 0.893 182 D CB 0.274 41.032 40.800 -0.070 0.000 1.019 182 D HN 0.363 nan 8.370 nan 0.000 0.503 183 G N 0.160 108.887 108.800 -0.121 0.000 2.437 183 G HA2 0.027 3.986 3.960 -0.000 0.000 0.212 183 G HA3 0.027 3.986 3.960 -0.000 0.000 0.212 183 G C 1.348 176.137 174.900 -0.186 0.000 1.174 183 G CA 0.142 45.155 45.100 -0.145 0.000 0.811 183 G HN 0.213 nan 8.290 nan 0.000 0.537 184 L N 0.509 121.599 121.223 -0.221 0.000 2.966 184 L HA 0.270 4.610 4.340 -0.000 0.000 0.262 184 L C -0.001 176.628 176.870 -0.402 0.000 1.165 184 L CA 0.027 54.649 54.840 -0.364 0.000 0.978 184 L CB 1.063 42.826 42.059 -0.494 0.000 1.337 184 L HN -0.055 nan 8.230 nan 0.000 0.563 185 T N -0.076 114.338 114.554 -0.233 0.000 2.767 185 T HA 0.168 4.518 4.350 -0.000 0.000 0.284 185 T C -0.502 174.117 174.700 -0.134 0.000 0.973 185 T CA -0.354 61.654 62.100 -0.152 0.000 0.996 185 T CB 1.861 70.676 68.868 -0.089 0.000 0.927 185 T HN -0.042 nan 8.240 nan 0.000 0.456 186 D N 2.403 122.748 120.400 -0.092 0.000 2.417 186 D HA 0.113 4.753 4.640 -0.000 0.000 0.250 186 D C 1.224 177.426 176.300 -0.163 0.000 1.166 186 D CA -0.124 53.830 54.000 -0.076 0.000 0.881 186 D CB 0.866 41.690 40.800 0.041 0.000 1.164 186 D HN 0.160 nan 8.370 nan 0.000 0.467 187 V N 4.076 123.763 119.914 -0.377 0.000 2.295 187 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 187 V C 1.336 177.112 176.094 -0.531 0.000 1.049 187 V CA 1.636 63.588 62.300 -0.580 0.000 1.024 187 V CB -0.861 30.410 31.823 -0.920 0.000 0.648 187 V HN 0.681 nan 8.190 nan 0.000 0.447 188 Y N 0.067 120.374 120.300 0.011 0.000 2.286 188 Y HA 0.040 4.590 4.550 -0.000 0.000 0.293 188 Y C 2.372 178.283 175.900 0.019 0.000 1.124 188 Y CA 0.870 58.979 58.100 0.015 0.000 1.178 188 Y CB -0.528 37.941 38.460 0.016 0.000 1.010 188 Y HN 0.254 nan 8.280 nan 0.000 0.536 189 N N 0.384 119.160 118.700 0.127 0.000 2.392 189 N HA -0.031 4.708 4.740 -0.000 0.000 0.177 189 N C 0.005 175.543 175.510 0.047 0.000 1.066 189 N CA 0.484 53.587 53.050 0.089 0.000 0.895 189 N CB 0.108 38.654 38.487 0.098 0.000 0.988 189 N HN 0.244 nan 8.380 nan 0.000 0.457 190 K N 0.749 121.156 120.400 0.012 0.000 3.117 190 K HA -0.157 4.163 4.320 -0.000 0.000 0.269 190 K C -0.400 176.220 176.600 0.034 0.000 1.098 190 K CA 0.519 56.808 56.287 0.003 0.000 0.785 190 K CB -1.910 30.595 32.500 0.007 0.000 1.242 190 K HN 0.452 nan 8.250 nan 0.000 0.491 191 I N -4.407 116.192 120.570 0.048 0.000 3.074 191 I HA 0.429 4.599 4.170 -0.000 0.000 0.310 191 I C 0.585 176.765 176.117 0.105 0.000 1.153 191 I CA -1.365 59.989 61.300 0.091 0.000 0.993 191 I CB 1.568 39.626 38.000 0.096 0.000 1.237 191 I HN -0.048 nan 8.210 nan 0.000 0.443 192 H N 4.078 123.184 119.070 0.060 0.000 2.948 192 H HA 0.119 4.675 4.556 -0.000 0.000 0.351 192 H C 0.821 176.129 175.328 -0.034 0.000 1.079 192 H CA 0.419 56.491 56.048 0.039 0.000 1.407 192 H CB 1.235 31.083 29.762 0.143 0.000 1.373 192 H HN 0.692 nan 8.280 nan 0.000 0.605 193 M N 3.506 123.091 119.600 -0.024 0.000 2.192 193 M HA -0.146 4.334 4.480 -0.000 0.000 0.259 193 M C 2.276 178.578 176.300 0.003 0.000 1.071 193 M CA 1.560 56.919 55.300 0.099 0.000 1.082 193 M CB -1.418 31.195 32.600 0.020 0.000 1.373 193 M HN 0.763 nan 8.290 nan 0.000 0.408 194 G N -0.643 108.064 108.800 -0.155 0.000 2.408 194 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 194 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 194 G C 1.678 176.187 174.900 -0.652 0.000 1.150 194 G CA 1.006 45.415 45.100 -1.152 0.000 0.776 194 G HN 0.505 nan 8.290 nan 0.000 0.542 195 S N -0.225 115.331 115.700 -0.241 0.000 2.406 195 S HA -0.113 4.356 4.470 -0.000 0.000 0.228 195 S C 2.379 176.939 174.600 -0.066 0.000 1.020 195 S CA 0.924 59.103 58.200 -0.034 0.000 0.965 195 S CB -0.365 62.891 63.200 0.093 0.000 0.798 195 S HN 0.502 nan 8.310 nan 0.000 0.488 196 C N 2.084 121.359 119.300 -0.041 0.000 2.429 196 C HA 0.017 4.477 4.460 -0.000 0.000 0.277 196 C C 3.080 177.937 174.990 -0.222 0.000 1.262 196 C CA 0.498 59.498 59.018 -0.030 0.000 1.733 196 C CB -1.525 26.336 27.740 0.201 0.000 2.010 196 C HN 0.678 nan 8.230 nan 0.000 0.483 197 A N 0.579 123.173 122.820 -0.376 0.000 1.940 197 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 197 A C 2.089 179.478 177.584 -0.324 0.000 1.176 197 A CA 1.609 53.328 52.037 -0.529 0.000 0.631 197 A CB -0.446 18.036 19.000 -0.864 0.000 0.814 197 A HN 0.621 nan 8.150 nan 0.000 0.446 198 E N -0.080 119.983 120.200 -0.227 0.000 2.118 198 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 198 E C 1.804 178.342 176.600 -0.104 0.000 0.992 198 E CA 1.389 57.716 56.400 -0.121 0.000 0.804 198 E CB -0.467 29.201 29.700 -0.053 0.000 0.741 198 E HN 0.732 nan 8.360 nan 0.000 0.458 199 N N 0.287 118.919 118.700 -0.113 0.000 2.104 199 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 199 N C 1.655 177.101 175.510 -0.107 0.000 1.024 199 N CA 2.032 55.027 53.050 -0.092 0.000 0.853 199 N CB -0.088 38.348 38.487 -0.084 0.000 1.008 199 N HN -0.011 nan 8.380 nan 0.000 0.424 200 T N -0.493 113.966 114.554 -0.159 0.000 2.904 200 T HA 0.085 4.435 4.350 -0.000 0.000 0.267 200 T C 1.804 176.433 174.700 -0.119 0.000 1.059 200 T CA 0.921 62.930 62.100 -0.153 0.000 1.137 200 T CB -0.440 68.296 68.868 -0.221 0.000 0.879 200 T HN 0.407 nan 8.240 nan 0.000 0.467 201 A N 1.922 124.672 122.820 -0.117 0.000 1.883 201 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 201 A C 2.224 179.774 177.584 -0.057 0.000 1.186 201 A CA 1.937 53.925 52.037 -0.081 0.000 0.624 201 A CB -0.533 18.426 19.000 -0.070 0.000 0.822 201 A HN 0.451 nan 8.150 nan 0.000 0.444 202 K N -0.206 120.162 120.400 -0.054 0.000 2.002 202 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 202 K C 2.080 178.657 176.600 -0.038 0.000 1.048 202 K CA 1.746 58.010 56.287 -0.038 0.000 0.930 202 K CB -0.203 32.277 32.500 -0.033 0.000 0.714 202 K HN 0.416 nan 8.250 nan 0.000 0.438 203 K N 0.260 120.632 120.400 -0.047 0.000 2.097 203 K HA -0.091 4.228 4.320 -0.000 0.000 0.206 203 K C 1.832 178.407 176.600 -0.041 0.000 1.049 203 K CA 1.131 57.393 56.287 -0.041 0.000 0.933 203 K CB 0.018 32.491 32.500 -0.045 0.000 0.717 203 K HN 0.242 nan 8.250 nan 0.000 0.442 204 L N 0.810 122.003 121.223 -0.051 0.000 2.607 204 L HA 0.092 4.431 4.340 -0.000 0.000 0.228 204 L C -0.399 176.445 176.870 -0.043 0.000 1.123 204 L CA -0.205 54.605 54.840 -0.050 0.000 0.890 204 L CB -0.184 41.836 42.059 -0.065 0.000 1.103 204 L HN 0.221 nan 8.230 nan 0.000 0.468 205 N N 1.464 120.141 118.700 -0.037 0.000 2.727 205 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 205 N C -0.424 175.070 175.510 -0.028 0.000 1.040 205 N CA 0.773 53.806 53.050 -0.028 0.000 0.712 205 N CB -1.342 37.132 38.487 -0.023 0.000 0.912 205 N HN 0.340 nan 8.380 nan 0.000 0.545 206 I N 0.520 121.071 120.570 -0.033 0.000 2.330 206 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 206 I C 0.954 177.063 176.117 -0.015 0.000 1.025 206 I CA -0.458 60.825 61.300 -0.028 0.000 1.197 206 I CB 1.275 39.248 38.000 -0.045 0.000 1.358 206 I HN 0.203 nan 8.210 nan 0.000 0.467 207 A N 5.204 128.022 122.820 -0.003 0.000 2.287 207 A HA 0.382 4.702 4.320 -0.000 0.000 0.273 207 A C 1.436 179.033 177.584 0.021 0.000 1.091 207 A CA -0.422 51.618 52.037 0.007 0.000 0.817 207 A CB 0.552 19.556 19.000 0.007 0.000 1.069 207 A HN 0.841 nan 8.150 nan 0.000 0.492 208 R N 0.935 121.451 120.500 0.027 0.000 2.113 208 R HA -0.220 4.120 4.340 -0.000 0.000 0.244 208 R C 1.488 177.816 176.300 0.047 0.000 1.142 208 R CA 2.842 58.968 56.100 0.042 0.000 0.953 208 R CB -0.956 29.367 30.300 0.039 0.000 0.860 208 R HN 0.903 nan 8.270 nan 0.000 0.438 209 N N -0.506 118.216 118.700 0.036 0.000 2.166 209 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 209 N C 1.654 177.189 175.510 0.042 0.000 1.019 209 N CA 1.212 54.282 53.050 0.034 0.000 0.856 209 N CB -0.130 38.371 38.487 0.023 0.000 0.993 209 N HN 0.469 nan 8.380 nan 0.000 0.426 210 E N 1.155 121.380 120.200 0.041 0.000 2.072 210 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 210 E C 1.854 178.507 176.600 0.088 0.000 0.982 210 E CA 0.893 57.323 56.400 0.051 0.000 0.803 210 E CB 0.214 29.933 29.700 0.032 0.000 0.755 210 E HN 0.369 nan 8.360 nan 0.000 0.453 211 Q N 0.235 120.086 119.800 0.085 0.000 2.050 211 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 211 Q C 1.815 177.913 176.000 0.164 0.000 0.980 211 Q CA 1.482 57.360 55.803 0.124 0.000 0.840 211 Q CB 0.000 28.800 28.738 0.103 0.000 0.898 211 Q HN 0.271 nan 8.270 nan 0.000 0.424 212 D N 0.490 120.962 120.400 0.121 0.000 2.123 212 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 212 D C 1.738 178.086 176.300 0.079 0.000 0.992 212 D CA 1.379 55.444 54.000 0.108 0.000 0.833 212 D CB -0.203 40.642 40.800 0.075 0.000 0.954 212 D HN 0.274 nan 8.370 nan 0.000 0.455 213 A N -0.136 122.722 122.820 0.063 0.000 1.898 213 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 213 A C 2.192 179.789 177.584 0.023 0.000 1.181 213 A CA 1.184 53.232 52.037 0.018 0.000 0.620 213 A CB -1.021 17.991 19.000 0.021 0.000 0.819 213 A HN 0.330 nan 8.150 nan 0.000 0.442 214 Y N 0.649 120.957 120.300 0.013 0.000 2.145 214 Y HA -0.130 4.419 4.550 -0.000 0.000 0.286 214 Y C 2.688 178.616 175.900 0.046 0.000 1.145 214 Y CA 1.424 59.537 58.100 0.021 0.000 1.148 214 Y CB -0.509 37.966 38.460 0.025 0.000 0.981 214 Y HN 0.321 nan 8.280 nan 0.000 0.507 215 A N 0.504 123.453 122.820 0.215 0.000 1.865 215 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 215 A C 2.276 179.981 177.584 0.201 0.000 1.191 215 A CA 2.214 54.391 52.037 0.233 0.000 0.623 215 A CB -1.271 17.912 19.000 0.306 0.000 0.826 215 A HN 0.578 nan 8.150 nan 0.000 0.444 216 I N 0.071 120.673 120.570 0.054 0.000 2.208 216 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 216 I C 2.420 178.421 176.117 -0.193 0.000 1.097 216 I CA 1.863 63.048 61.300 -0.192 0.000 1.363 216 I CB -0.586 37.127 38.000 -0.479 0.000 1.051 216 I HN 0.608 nan 8.210 nan 0.000 0.413 217 N N 0.325 118.900 118.700 -0.208 0.000 2.061 217 N HA -0.262 4.478 4.740 -0.000 0.000 0.193 217 N C 1.941 177.328 175.510 -0.204 0.000 1.030 217 N CA 2.037 54.945 53.050 -0.237 0.000 0.856 217 N CB -0.150 38.124 38.487 -0.355 0.000 1.023 217 N HN 0.221 nan 8.380 nan 0.000 0.424 218 S N -1.347 114.197 115.700 -0.260 0.000 2.348 218 S HA -0.139 4.331 4.470 -0.000 0.000 0.221 218 S C 1.738 176.317 174.600 -0.034 0.000 1.033 218 S CA 1.029 59.118 58.200 -0.184 0.000 1.010 218 S CB -0.715 62.373 63.200 -0.186 0.000 0.891 218 S HN 0.511 nan 8.310 nan 0.000 0.442 219 Y N 1.951 122.307 120.300 0.094 0.000 2.193 219 Y HA -0.128 4.422 4.550 -0.000 0.000 0.285 219 Y C 2.981 179.036 175.900 0.258 0.000 1.166 219 Y CA 1.884 60.135 58.100 0.251 0.000 1.181 219 Y CB -1.046 37.683 38.460 0.448 0.000 0.976 219 Y HN 0.296 nan 8.280 nan 0.000 0.520 220 T N -0.460 114.286 114.554 0.319 0.000 2.777 220 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 220 T C 1.927 176.706 174.700 0.131 0.000 1.040 220 T CA 1.379 63.614 62.100 0.225 0.000 1.141 220 T CB -0.170 68.748 68.868 0.082 0.000 0.868 220 T HN 0.279 nan 8.240 nan 0.000 0.444 221 R N 0.881 121.416 120.500 0.058 0.000 2.092 221 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 221 R C 2.926 179.246 176.300 0.035 0.000 1.119 221 R CA 1.301 57.416 56.100 0.025 0.000 0.970 221 R CB -0.308 29.984 30.300 -0.015 0.000 0.864 221 R HN 0.219 nan 8.270 nan 0.000 0.440 222 S N 0.877 116.598 115.700 0.035 0.000 2.348 222 S HA -0.178 4.292 4.470 -0.000 0.000 0.221 222 S C 1.798 176.327 174.600 -0.118 0.000 1.033 222 S CA 1.291 59.479 58.200 -0.019 0.000 1.010 222 S CB -0.121 63.046 63.200 -0.055 0.000 0.891 222 S HN 0.296 nan 8.310 nan 0.000 0.442 223 K N 1.275 121.639 120.400 -0.060 0.000 2.032 223 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 223 K C 2.229 178.908 176.600 0.131 0.000 1.048 223 K CA 1.332 57.654 56.287 0.060 0.000 0.927 223 K CB -0.391 32.304 32.500 0.325 0.000 0.712 223 K HN 0.292 nan 8.250 nan 0.000 0.441 224 A N 0.914 123.799 122.820 0.108 0.000 1.902 224 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 224 A C 2.320 179.929 177.584 0.043 0.000 1.181 224 A CA 1.937 54.023 52.037 0.081 0.000 0.623 224 A CB -0.824 18.209 19.000 0.055 0.000 0.818 224 A HN 0.511 nan 8.150 nan 0.000 0.443 225 A N -1.567 121.257 122.820 0.006 0.000 1.902 225 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 225 A C 1.995 179.522 177.584 -0.096 0.000 1.181 225 A CA 1.330 53.287 52.037 -0.133 0.000 0.623 225 A CB -0.870 17.995 19.000 -0.224 0.000 0.818 225 A HN 0.739 nan 8.150 nan 0.000 0.443 226 W N 0.101 121.476 121.300 0.124 0.000 2.355 226 W HA -0.111 4.549 4.660 0.000 0.000 0.309 226 W C 2.371 178.954 176.519 0.107 0.000 1.206 226 W CA 1.440 58.892 57.345 0.178 0.000 1.284 226 W CB -0.125 29.355 29.460 0.033 0.000 1.145 226 W HN 0.418 nan 8.180 nan 0.000 0.502 227 E N -0.469 119.910 120.200 0.298 0.000 2.153 227 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 227 E C 2.012 178.680 176.600 0.114 0.000 0.988 227 E CA 1.117 57.636 56.400 0.197 0.000 0.811 227 E CB -0.325 29.471 29.700 0.160 0.000 0.746 227 E HN 0.215 nan 8.360 nan 0.000 0.466 228 A N 0.159 123.010 122.820 0.053 0.000 2.251 228 A HA 0.270 4.590 4.320 -0.000 0.000 0.209 228 A C 1.575 179.135 177.584 -0.040 0.000 1.187 228 A CA 0.663 52.696 52.037 -0.007 0.000 0.823 228 A CB -0.260 18.711 19.000 -0.047 0.000 0.846 228 A HN 0.297 nan 8.150 nan 0.000 0.486 229 G N -0.045 108.746 108.800 -0.014 0.000 2.176 229 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 229 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 229 G C 0.727 175.510 174.900 -0.195 0.000 1.024 229 G CA 0.748 45.827 45.100 -0.036 0.000 0.755 229 G HN 0.559 nan 8.290 nan 0.000 0.507 230 K N -1.064 119.094 120.400 -0.403 0.000 2.504 230 K HA 0.169 4.489 4.320 -0.000 0.000 0.195 230 K C 0.966 177.075 176.600 -0.819 0.000 1.036 230 K CA 0.744 56.658 56.287 -0.621 0.000 0.984 230 K CB -0.055 31.995 32.500 -0.750 0.000 0.788 230 K HN 0.482 nan 8.250 nan 0.000 0.488 231 F N -1.059 118.624 119.950 -0.445 0.000 2.654 231 F HA 0.232 4.760 4.527 0.000 0.000 0.303 231 F C 1.853 177.472 175.800 -0.301 0.000 1.099 231 F CA -0.563 57.146 58.000 -0.485 0.000 1.270 231 F CB 0.197 38.612 39.000 -0.976 0.000 1.024 231 F HN -0.043 nan 8.300 nan 0.000 0.548 232 G N 0.381 109.116 108.800 -0.107 0.000 2.432 232 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 232 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 232 G C 1.609 176.470 174.900 -0.066 0.000 1.135 232 G CA 0.847 45.925 45.100 -0.037 0.000 0.767 232 G HN 0.230 nan 8.290 nan 0.000 0.550 233 N N -0.310 118.291 118.700 -0.165 0.000 2.299 233 N HA 0.047 4.786 4.740 -0.000 0.000 0.187 233 N C 1.760 177.028 175.510 -0.404 0.000 1.099 233 N CA 0.471 53.384 53.050 -0.228 0.000 0.867 233 N CB 0.600 38.958 38.487 -0.216 0.000 0.974 233 N HN 0.623 nan 8.380 nan 0.000 0.477 234 E N -0.004 119.971 120.200 -0.374 0.000 2.206 234 E HA 0.077 4.427 4.350 -0.000 0.000 0.195 234 E C -0.230 176.363 176.600 -0.013 0.000 0.935 234 E CA 0.282 56.517 56.400 -0.275 0.000 0.875 234 E CB 0.659 30.297 29.700 -0.104 0.000 0.841 234 E HN -0.172 nan 8.360 nan 0.000 0.477 235 V N 3.464 123.403 119.914 0.042 0.000 2.427 235 V HA 0.293 4.413 4.120 -0.000 0.000 0.286 235 V C 0.242 176.400 176.094 0.105 0.000 1.034 235 V CA -0.607 61.759 62.300 0.110 0.000 0.893 235 V CB 1.257 33.209 31.823 0.217 0.000 0.982 235 V HN 0.227 nan 8.190 nan 0.000 0.452 236 I N 3.198 123.823 120.570 0.092 0.000 2.493 236 I HA 0.698 4.868 4.170 -0.000 0.000 0.298 236 I C -2.645 173.520 176.117 0.079 0.000 0.998 236 I CA -2.693 58.654 61.300 0.078 0.000 1.137 236 I CB 1.875 39.908 38.000 0.056 0.000 1.310 236 I HN 0.349 nan 8.210 nan 0.000 0.445 237 P HA 0.225 nan 4.420 nan 0.000 0.272 237 P C -0.817 176.504 177.300 0.036 0.000 1.223 237 P CA -0.264 62.869 63.100 0.055 0.000 0.784 237 P CB 1.070 32.799 31.700 0.049 0.000 0.923 238 V N 2.391 122.319 119.914 0.024 0.000 2.487 238 V HA 0.314 4.434 4.120 -0.000 0.000 0.298 238 V C 0.087 176.184 176.094 0.006 0.000 1.028 238 V CA -0.319 61.990 62.300 0.015 0.000 0.860 238 V CB 1.890 33.719 31.823 0.012 0.000 0.991 238 V HN 0.472 nan 8.190 nan 0.000 0.427 239 T N 4.515 119.072 114.554 0.006 0.000 2.744 239 T HA 0.446 4.796 4.350 -0.000 0.000 0.291 239 T C -0.181 174.517 174.700 -0.003 0.000 0.957 239 T CA -0.236 61.865 62.100 0.001 0.000 1.002 239 T CB 1.204 70.073 68.868 0.003 0.000 0.919 239 T HN 0.360 nan 8.240 nan 0.000 0.468 240 V N 5.165 125.074 119.914 -0.008 0.000 2.364 240 V HA 0.432 4.552 4.120 -0.000 0.000 0.272 240 V C 0.721 176.809 176.094 -0.010 0.000 1.036 240 V CA -0.821 61.473 62.300 -0.010 0.000 0.880 240 V CB 0.894 32.708 31.823 -0.016 0.000 0.991 240 V HN 1.048 nan 8.190 nan 0.000 0.460 241 T N 2.512 117.061 114.554 -0.008 0.000 2.770 241 T HA 0.762 5.112 4.350 -0.000 0.000 0.283 241 T C -0.699 173.996 174.700 -0.009 0.000 0.988 241 T CA -0.663 61.432 62.100 -0.008 0.000 0.957 241 T CB 1.479 70.344 68.868 -0.005 0.000 0.930 241 T HN 0.256 nan 8.240 nan 0.000 0.443 242 V N 3.378 123.286 119.914 -0.010 0.000 2.604 242 V HA 0.457 4.577 4.120 -0.000 0.000 0.305 242 V C 0.377 176.466 176.094 -0.009 0.000 1.043 242 V CA -1.215 61.078 62.300 -0.011 0.000 0.888 242 V CB 1.968 33.783 31.823 -0.014 0.000 0.995 242 V HN 0.947 nan 8.190 nan 0.000 0.429 243 K N 2.463 122.858 120.400 -0.009 0.000 2.436 243 K HA 0.346 4.666 4.320 -0.000 0.000 0.282 243 K C 1.158 177.753 176.600 -0.008 0.000 1.044 243 K CA 1.232 57.515 56.287 -0.007 0.000 1.028 243 K CB 0.154 32.650 32.500 -0.007 0.000 0.919 243 K HN 1.180 nan 8.250 nan 0.000 0.474 244 G N 2.720 111.516 108.800 -0.007 0.000 2.157 244 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 244 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 244 G C -0.122 174.773 174.900 -0.009 0.000 0.979 244 G CA 0.115 45.211 45.100 -0.008 0.000 0.650 244 G HN 0.600 nan 8.290 nan 0.000 0.529 245 Q N -0.284 119.510 119.800 -0.009 0.000 2.495 245 Q HA 0.585 4.925 4.340 -0.000 0.000 0.287 245 Q C -2.461 173.534 176.000 -0.010 0.000 1.078 245 Q CA -1.773 54.023 55.803 -0.010 0.000 0.793 245 Q CB 2.769 31.499 28.738 -0.013 0.000 1.459 245 Q HN 0.198 nan 8.270 nan 0.000 0.422 246 P HA 0.115 nan 4.420 nan 0.000 0.274 246 P C -1.011 176.283 177.300 -0.010 0.000 1.237 246 P CA -0.320 62.775 63.100 -0.009 0.000 0.793 246 P CB 0.544 32.239 31.700 -0.010 0.000 0.977 247 D N 0.080 120.475 120.400 -0.009 0.000 2.449 247 D HA 0.130 4.770 4.640 -0.000 0.000 0.236 247 D C -0.181 176.112 176.300 -0.011 0.000 1.149 247 D CA 0.313 54.308 54.000 -0.009 0.000 0.878 247 D CB 0.324 41.120 40.800 -0.006 0.000 1.198 247 D HN -0.019 nan 8.370 nan 0.000 0.446 248 V N 2.455 122.361 119.914 -0.014 0.000 2.384 248 V HA 0.212 4.332 4.120 -0.000 0.000 0.287 248 V C 0.078 176.163 176.094 -0.015 0.000 1.020 248 V CA -0.864 61.426 62.300 -0.017 0.000 0.850 248 V CB 1.823 33.632 31.823 -0.023 0.000 0.987 248 V HN 0.227 nan 8.190 nan 0.000 0.436 249 V N 6.049 125.954 119.914 -0.014 0.000 2.368 249 V HA 0.272 4.392 4.120 -0.000 0.000 0.266 249 V C 0.117 176.199 176.094 -0.019 0.000 1.045 249 V CA -0.448 61.846 62.300 -0.010 0.000 0.899 249 V CB 1.498 33.320 31.823 -0.002 0.000 1.006 249 V HN 0.626 nan 8.190 nan 0.000 0.470 250 V N 7.037 126.939 119.914 -0.020 0.000 2.368 250 V HA 0.268 4.387 4.120 -0.000 0.000 0.266 250 V C 1.031 177.110 176.094 -0.025 0.000 1.045 250 V CA -0.361 61.918 62.300 -0.035 0.000 0.899 250 V CB 0.827 32.630 31.823 -0.034 0.000 1.006 250 V HN 1.029 nan 8.190 nan 0.000 0.470 251 K N 3.663 124.035 120.400 -0.046 0.000 2.380 251 K HA 0.309 4.629 4.320 -0.000 0.000 0.198 251 K C 0.302 176.858 176.600 -0.074 0.000 1.070 251 K CA -0.176 56.106 56.287 -0.008 0.000 1.040 251 K CB 0.984 33.498 32.500 0.023 0.000 0.903 251 K HN 0.753 nan 8.250 nan 0.000 0.549 252 E N 0.931 120.963 120.200 -0.280 0.000 2.416 252 E HA 0.244 4.593 4.350 -0.000 0.000 0.273 252 E C -1.413 174.872 176.600 -0.524 0.000 0.935 252 E CA -1.051 54.887 56.400 -0.770 0.000 0.784 252 E CB 0.913 29.760 29.700 -1.421 0.000 1.301 252 E HN -0.123 nan 8.360 nan 0.000 0.454 253 D N 1.298 121.362 120.400 -0.559 0.000 2.525 253 D HA -0.071 4.569 4.640 -0.000 0.000 0.235 253 D C 0.408 176.602 176.300 -0.176 0.000 1.137 253 D CA 0.589 54.493 54.000 -0.161 0.000 0.868 253 D CB 1.192 42.044 40.800 0.086 0.000 1.180 253 D HN 0.655 nan 8.370 nan 0.000 0.465 254 E N 1.296 121.429 120.200 -0.112 0.000 2.190 254 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 254 E C 1.251 177.764 176.600 -0.146 0.000 0.978 254 E CA 0.231 56.538 56.400 -0.155 0.000 0.839 254 E CB 0.305 29.949 29.700 -0.093 0.000 0.787 254 E HN 0.298 nan 8.360 nan 0.000 0.473 255 E N -0.012 120.177 120.200 -0.020 0.000 2.106 255 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 255 E C 1.809 178.473 176.600 0.106 0.000 0.984 255 E CA 1.507 57.938 56.400 0.052 0.000 0.806 255 E CB -0.389 29.368 29.700 0.094 0.000 0.750 255 E HN 0.554 nan 8.360 nan 0.000 0.458 256 Y N -0.427 119.926 120.300 0.088 0.000 2.509 256 Y HA 0.135 4.685 4.550 0.000 0.000 0.293 256 Y C 1.448 177.498 175.900 0.251 0.000 1.133 256 Y CA 0.754 58.992 58.100 0.230 0.000 1.283 256 Y CB -0.218 38.338 38.460 0.159 0.000 1.001 256 Y HN -0.131 nan 8.280 nan 0.000 0.555 257 K N 0.829 120.926 120.400 -0.505 0.000 2.366 257 K HA 0.089 4.409 4.320 -0.000 0.000 0.198 257 K C 0.362 176.848 176.600 -0.190 0.000 1.044 257 K CA 0.323 56.378 56.287 -0.386 0.000 0.973 257 K CB 0.028 32.225 32.500 -0.505 0.000 0.767 257 K HN 0.267 nan 8.250 nan 0.000 0.475 258 R N 1.533 121.980 120.500 -0.088 0.000 3.266 258 R HA 0.208 4.548 4.340 -0.000 0.000 0.224 258 R C -0.936 175.309 176.300 -0.091 0.000 1.525 258 R CA -0.096 55.967 56.100 -0.062 0.000 1.364 258 R CB 0.429 30.727 30.300 -0.003 0.000 1.276 258 R HN -0.106 nan 8.270 nan 0.000 0.660 259 V N 1.007 120.782 119.914 -0.231 0.000 3.147 259 V HA 0.300 4.420 4.120 -0.000 0.000 0.299 259 V C -1.881 173.976 176.094 -0.396 0.000 1.302 259 V CA -0.802 61.258 62.300 -0.400 0.000 1.015 259 V CB 2.844 34.151 31.823 -0.859 0.000 1.086 259 V HN 0.497 nan 8.190 nan 0.000 0.437 260 D N 3.777 123.985 120.400 -0.320 0.000 2.479 260 D HA 0.316 4.956 4.640 -0.000 0.000 0.246 260 D C 0.294 176.532 176.300 -0.102 0.000 1.336 260 D CA -0.354 53.489 54.000 -0.262 0.000 0.967 260 D CB 1.164 41.879 40.800 -0.142 0.000 1.275 260 D HN 0.250 nan 8.370 nan 0.000 0.577 261 F N 1.763 121.655 119.950 -0.096 0.000 2.161 261 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 261 F C 2.725 178.501 175.800 -0.040 0.000 1.089 261 F CA 1.317 59.275 58.000 -0.070 0.000 1.282 261 F CB -1.122 37.852 39.000 -0.043 0.000 1.010 261 F HN 0.449 nan 8.300 nan 0.000 0.485 262 S N -0.174 115.607 115.700 0.135 0.000 2.419 262 S HA -0.187 4.282 4.470 -0.000 0.000 0.233 262 S C 1.802 176.431 174.600 0.048 0.000 1.016 262 S CA 1.080 59.324 58.200 0.073 0.000 0.974 262 S CB -0.506 62.718 63.200 0.040 0.000 0.786 262 S HN 0.440 nan 8.310 nan 0.000 0.492 263 K N 0.450 120.871 120.400 0.034 0.000 2.361 263 K HA 0.232 4.552 4.320 -0.000 0.000 0.196 263 K C 1.865 178.486 176.600 0.035 0.000 1.039 263 K CA 0.507 56.806 56.287 0.021 0.000 1.001 263 K CB -0.162 32.337 32.500 -0.002 0.000 0.795 263 K HN 0.212 nan 8.250 nan 0.000 0.495 264 V N 2.216 122.167 119.914 0.060 0.000 2.278 264 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 264 V C -1.105 175.025 176.094 0.059 0.000 1.062 264 V CA 1.966 64.309 62.300 0.072 0.000 1.038 264 V CB -1.016 30.870 31.823 0.105 0.000 0.646 264 V HN 0.252 nan 8.190 nan 0.000 0.447 265 P HA -0.010 nan 4.420 nan 0.000 0.245 265 P C 1.073 178.391 177.300 0.031 0.000 1.212 265 P CA 0.951 64.075 63.100 0.040 0.000 0.774 265 P CB -0.060 31.660 31.700 0.034 0.000 0.999 266 K N -0.995 119.422 120.400 0.028 0.000 2.361 266 K HA 0.172 4.492 4.320 -0.000 0.000 0.194 266 K C 0.748 177.357 176.600 0.015 0.000 1.032 266 K CA -0.115 56.183 56.287 0.018 0.000 1.048 266 K CB 0.079 32.587 32.500 0.014 0.000 0.842 266 K HN 0.172 nan 8.250 nan 0.000 0.526 267 L N 2.229 123.465 121.223 0.021 0.000 2.483 267 L HA 0.012 4.352 4.340 -0.000 0.000 0.275 267 L C 0.434 177.309 176.870 0.008 0.000 1.220 267 L CA 0.221 55.069 54.840 0.015 0.000 0.833 267 L CB 0.172 42.247 42.059 0.027 0.000 1.102 267 L HN 0.043 nan 8.230 nan 0.000 0.490 268 K N 0.492 120.886 120.400 -0.010 0.000 2.202 268 K HA 0.150 4.470 4.320 -0.000 0.000 0.264 268 K C 0.164 176.745 176.600 -0.031 0.000 1.010 268 K CA -0.339 55.935 56.287 -0.022 0.000 0.940 268 K CB 0.721 33.198 32.500 -0.039 0.000 0.983 268 K HN 0.613 nan 8.250 nan 0.000 0.475 269 T N -0.801 113.740 114.554 -0.022 0.000 3.414 269 T HA 0.114 4.463 4.350 -0.000 0.000 0.304 269 T C 1.167 175.820 174.700 -0.078 0.000 1.241 269 T CA -0.828 61.265 62.100 -0.012 0.000 1.076 269 T CB -0.425 68.459 68.868 0.025 0.000 1.134 269 T HN 0.382 nan 8.240 nan 0.000 0.759 270 V N -0.834 118.946 119.914 -0.223 0.000 3.078 270 V HA 0.099 4.219 4.120 -0.000 0.000 0.265 270 V C 1.352 177.139 176.094 -0.511 0.000 1.122 270 V CA 0.740 62.796 62.300 -0.406 0.000 1.141 270 V CB -1.456 30.021 31.823 -0.576 0.000 0.735 270 V HN 0.683 nan 8.190 nan 0.000 0.498 271 F N 0.624 120.550 119.950 -0.040 0.000 2.731 271 F HA 0.442 4.969 4.527 -0.000 0.000 0.298 271 F C 1.140 176.926 175.800 -0.024 0.000 1.106 271 F CA -0.005 57.964 58.000 -0.052 0.000 1.329 271 F CB 0.262 39.221 39.000 -0.069 0.000 1.100 271 F HN 0.297 nan 8.300 nan 0.000 0.592 272 Q N 0.299 120.163 119.800 0.107 0.000 2.331 272 Q HA 0.143 4.483 4.340 -0.000 0.000 0.249 272 Q C 0.381 176.400 176.000 0.031 0.000 0.913 272 Q CA -0.311 55.532 55.803 0.067 0.000 0.874 272 Q CB 1.545 30.325 28.738 0.069 0.000 1.384 272 Q HN 0.113 nan 8.270 nan 0.000 0.427 273 K N 1.968 122.378 120.400 0.018 0.000 2.026 273 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 273 K C -0.190 176.415 176.600 0.009 0.000 1.048 273 K CA 1.235 57.526 56.287 0.006 0.000 0.929 273 K CB 0.430 32.932 32.500 0.003 0.000 0.713 273 K HN 0.508 nan 8.250 nan 0.000 0.439 274 E N 1.077 121.284 120.200 0.012 0.000 2.175 274 E HA 0.091 4.441 4.350 -0.000 0.000 0.278 274 E C -0.673 175.934 176.600 0.012 0.000 0.969 274 E CA -0.286 56.121 56.400 0.011 0.000 0.796 274 E CB 1.275 30.980 29.700 0.009 0.000 1.104 274 E HN 0.282 nan 8.360 nan 0.000 0.395 275 N N 0.488 119.195 118.700 0.011 0.000 2.735 275 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 275 N C 0.225 175.744 175.510 0.015 0.000 1.083 275 N CA 0.824 53.880 53.050 0.010 0.000 0.703 275 N CB -0.846 37.645 38.487 0.006 0.000 1.005 275 N HN 0.615 nan 8.380 nan 0.000 0.550 276 G N -1.010 107.803 108.800 0.021 0.000 2.537 276 G HA2 0.484 4.444 3.960 -0.000 0.000 0.273 276 G HA3 0.484 4.444 3.960 -0.000 0.000 0.273 276 G C 0.948 175.870 174.900 0.038 0.000 1.189 276 G CA 0.274 45.395 45.100 0.034 0.000 0.881 276 G HN 0.286 nan 8.290 nan 0.000 0.535 277 T N -3.322 111.263 114.554 0.052 0.000 3.051 277 T HA 0.147 4.497 4.350 -0.000 0.000 0.254 277 T C 0.487 175.244 174.700 0.095 0.000 0.916 277 T CA 0.043 62.177 62.100 0.056 0.000 0.894 277 T CB 0.026 68.913 68.868 0.032 0.000 1.251 277 T HN 0.300 nan 8.240 nan 0.000 0.517 278 V N 4.112 124.106 119.914 0.135 0.000 2.530 278 V HA 0.602 4.722 4.120 -0.000 0.000 0.282 278 V C 0.767 177.026 176.094 0.275 0.000 1.048 278 V CA 0.022 62.465 62.300 0.238 0.000 0.997 278 V CB 0.738 32.717 31.823 0.260 0.000 0.987 278 V HN 0.806 nan 8.190 nan 0.000 0.477 279 T N 1.630 116.340 114.554 0.261 0.000 2.858 279 T HA 0.695 5.045 4.350 -0.000 0.000 0.285 279 T C 1.001 175.833 174.700 0.221 0.000 1.052 279 T CA -0.060 62.144 62.100 0.172 0.000 1.009 279 T CB 1.948 70.884 68.868 0.113 0.000 1.241 279 T HN 0.589 nan 8.240 nan 0.000 0.542 280 A N 0.151 123.043 122.820 0.120 0.000 1.969 280 A HA 0.343 4.663 4.320 -0.000 0.000 0.218 280 A C 2.486 180.174 177.584 0.174 0.000 1.169 280 A CA 1.688 53.805 52.037 0.133 0.000 0.635 280 A CB -1.460 17.574 19.000 0.056 0.000 0.810 280 A HN 1.230 nan 8.150 nan 0.000 0.445 281 A N 1.317 124.239 122.820 0.169 0.000 1.897 281 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 281 A C 1.710 179.468 177.584 0.290 0.000 1.181 281 A CA 1.773 53.943 52.037 0.222 0.000 0.620 281 A CB -0.603 18.495 19.000 0.162 0.000 0.821 281 A HN 0.741 nan 8.150 nan 0.000 0.443 282 N N -0.322 118.530 118.700 0.253 0.000 2.336 282 N HA 0.353 5.093 4.740 -0.000 0.000 0.189 282 N C 0.272 175.946 175.510 0.272 0.000 1.113 282 N CA 0.663 53.873 53.050 0.266 0.000 0.858 282 N CB -0.149 38.477 38.487 0.232 0.000 0.970 282 N HN 0.386 nan 8.380 nan 0.000 0.471 283 A N 0.265 123.250 122.820 0.274 0.000 2.282 283 A HA 0.649 4.969 4.320 -0.000 0.000 0.319 283 A C 0.436 178.032 177.584 0.019 0.000 1.121 283 A CA -0.490 51.647 52.037 0.167 0.000 0.836 283 A CB 0.442 19.639 19.000 0.328 0.000 1.146 283 A HN 0.417 nan 8.150 nan 0.000 0.494 284 S N 0.367 115.956 115.700 -0.185 0.000 2.580 284 S HA 0.453 4.923 4.470 -0.000 0.000 0.266 284 S C 0.490 175.082 174.600 -0.014 0.000 1.354 284 S CA 0.311 58.451 58.200 -0.100 0.000 1.008 284 S CB 0.211 63.320 63.200 -0.151 0.000 0.898 284 S HN 1.324 nan 8.310 nan 0.000 0.555 285 T N -0.889 113.686 114.554 0.036 0.000 2.937 285 T HA 0.610 4.960 4.350 -0.000 0.000 0.283 285 T C -0.085 174.623 174.700 0.012 0.000 1.012 285 T CA -1.187 60.939 62.100 0.043 0.000 0.997 285 T CB 0.260 69.172 68.868 0.074 0.000 1.136 285 T HN 0.578 nan 8.240 nan 0.000 0.551 286 L N 1.938 123.135 121.223 -0.044 0.000 2.290 286 L HA 0.533 4.873 4.340 -0.000 0.000 0.284 286 L C -0.221 176.686 176.870 0.062 0.000 1.078 286 L CA -0.613 54.171 54.840 -0.094 0.000 0.815 286 L CB 0.102 41.912 42.059 -0.415 0.000 1.162 286 L HN 0.707 nan 8.230 nan 0.000 0.435 287 N N 1.006 119.746 118.700 0.067 0.000 2.647 287 N HA 0.498 5.238 4.740 -0.000 0.000 0.266 287 N C -1.769 173.785 175.510 0.073 0.000 1.373 287 N CA -0.893 52.213 53.050 0.093 0.000 0.807 287 N CB 1.717 40.246 38.487 0.070 0.000 1.513 287 N HN 0.394 nan 8.380 nan 0.000 0.505 288 D N -0.420 120.016 120.400 0.061 0.000 2.362 288 D HA 0.744 5.384 4.640 -0.000 0.000 0.247 288 D C -0.203 176.115 176.300 0.030 0.000 1.050 288 D CA -0.272 53.751 54.000 0.038 0.000 0.839 288 D CB 1.817 42.634 40.800 0.029 0.000 1.283 288 D HN 0.648 nan 8.370 nan 0.000 0.477 289 G N -0.595 108.220 108.800 0.025 0.000 2.356 289 G HA2 0.651 4.611 3.960 -0.000 0.000 0.294 289 G HA3 0.651 4.611 3.960 -0.000 0.000 0.294 289 G C -1.977 172.939 174.900 0.027 0.000 1.423 289 G CA -0.369 44.748 45.100 0.028 0.000 0.806 289 G HN 0.602 nan 8.290 nan 0.000 0.527 290 A N -1.164 121.676 122.820 0.033 0.000 2.549 290 A HA 1.084 5.404 4.320 -0.000 0.000 0.297 290 A C -0.383 177.228 177.584 0.045 0.000 1.061 290 A CA 0.233 52.291 52.037 0.035 0.000 0.690 290 A CB 1.544 20.562 19.000 0.029 0.000 1.287 290 A HN 2.539 nan 8.150 nan 0.000 0.402 291 A N 0.136 122.985 122.820 0.048 0.000 2.475 291 A HA 1.011 5.331 4.320 -0.000 0.000 0.301 291 A C -0.434 177.181 177.584 0.052 0.000 1.059 291 A CA -0.008 52.064 52.037 0.058 0.000 0.710 291 A CB 1.541 20.582 19.000 0.069 0.000 1.288 291 A HN 2.616 nan 8.150 nan 0.000 0.408 292 A N 0.877 123.730 122.820 0.055 0.000 2.520 292 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 292 A C -1.772 175.838 177.584 0.044 0.000 1.051 292 A CA -0.356 51.707 52.037 0.043 0.000 0.690 292 A CB 1.041 20.062 19.000 0.036 0.000 1.281 292 A HN 0.918 nan 8.150 nan 0.000 0.402 293 L N 1.132 122.372 121.223 0.028 0.000 2.354 293 L HA 0.623 4.963 4.340 -0.000 0.000 0.269 293 L C -0.318 176.553 176.870 0.002 0.000 1.005 293 L CA -0.611 54.240 54.840 0.017 0.000 0.819 293 L CB 2.060 44.124 42.059 0.008 0.000 1.311 293 L HN 0.439 nan 8.230 nan 0.000 0.423 294 V N 3.977 123.890 119.914 -0.002 0.000 2.383 294 V HA 0.446 4.566 4.120 -0.000 0.000 0.275 294 V C -0.052 176.030 176.094 -0.020 0.000 1.036 294 V CA -0.439 61.854 62.300 -0.012 0.000 0.889 294 V CB 1.130 32.949 31.823 -0.006 0.000 0.985 294 V HN 0.461 nan 8.190 nan 0.000 0.459 295 L N 6.209 127.416 121.223 -0.027 0.000 2.329 295 L HA 0.712 5.052 4.340 -0.000 0.000 0.279 295 L C -0.260 176.594 176.870 -0.027 0.000 1.014 295 L CA -0.332 54.491 54.840 -0.027 0.000 0.814 295 L CB 1.849 43.888 42.059 -0.033 0.000 1.257 295 L HN 0.512 nan 8.230 nan 0.000 0.424 296 M N 1.054 120.643 119.600 -0.019 0.000 2.593 296 M HA 0.371 4.851 4.480 -0.000 0.000 0.290 296 M C -0.173 176.121 176.300 -0.010 0.000 1.244 296 M CA -0.731 54.559 55.300 -0.016 0.000 0.857 296 M CB 2.864 35.455 32.600 -0.015 0.000 1.738 296 M HN 0.658 nan 8.290 nan 0.000 0.461 297 T N -0.735 113.813 114.554 -0.010 0.000 2.898 297 T HA 0.380 4.730 4.350 -0.000 0.000 0.301 297 T C 1.101 175.797 174.700 -0.008 0.000 1.049 297 T CA -0.049 62.047 62.100 -0.007 0.000 1.095 297 T CB 1.105 69.968 68.868 -0.007 0.000 0.976 297 T HN 0.731 nan 8.240 nan 0.000 0.539 298 A N 1.931 124.747 122.820 -0.008 0.000 1.917 298 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 298 A C 2.040 179.618 177.584 -0.010 0.000 1.182 298 A CA 1.867 53.898 52.037 -0.010 0.000 0.633 298 A CB -0.993 18.001 19.000 -0.010 0.000 0.819 298 A HN 0.913 nan 8.150 nan 0.000 0.448 299 D N -0.060 120.335 120.400 -0.008 0.000 2.123 299 D HA -0.062 4.578 4.640 -0.000 0.000 0.196 299 D C 2.214 178.510 176.300 -0.007 0.000 0.992 299 D CA 1.559 55.554 54.000 -0.007 0.000 0.833 299 D CB -0.426 40.370 40.800 -0.006 0.000 0.954 299 D HN 0.449 nan 8.370 nan 0.000 0.455 300 A N 0.798 123.614 122.820 -0.007 0.000 1.930 300 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 300 A C 2.284 179.863 177.584 -0.009 0.000 1.175 300 A CA 1.973 54.006 52.037 -0.008 0.000 0.627 300 A CB -0.599 18.395 19.000 -0.009 0.000 0.815 300 A HN 0.228 nan 8.150 nan 0.000 0.443 301 A N -0.189 122.625 122.820 -0.010 0.000 1.930 301 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 301 A C 2.104 179.682 177.584 -0.010 0.000 1.175 301 A CA 1.937 53.967 52.037 -0.011 0.000 0.627 301 A CB -0.409 18.583 19.000 -0.014 0.000 0.815 301 A HN 0.556 nan 8.150 nan 0.000 0.443 302 K N -0.321 120.073 120.400 -0.010 0.000 2.002 302 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 302 K C 2.346 178.941 176.600 -0.007 0.000 1.048 302 K CA 1.537 57.819 56.287 -0.009 0.000 0.930 302 K CB -0.257 32.237 32.500 -0.009 0.000 0.714 302 K HN 0.396 nan 8.250 nan 0.000 0.438 303 R N 0.540 121.036 120.500 -0.006 0.000 2.117 303 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 303 R C 1.649 177.946 176.300 -0.005 0.000 1.143 303 R CA 1.572 57.669 56.100 -0.005 0.000 0.968 303 R CB -0.165 30.132 30.300 -0.004 0.000 0.863 303 R HN 0.272 nan 8.270 nan 0.000 0.444 304 L N 1.136 122.356 121.223 -0.006 0.000 2.628 304 L HA 0.114 4.454 4.340 -0.000 0.000 0.229 304 L C -0.213 176.654 176.870 -0.005 0.000 1.137 304 L CA -0.211 54.626 54.840 -0.005 0.000 0.909 304 L CB -0.006 42.049 42.059 -0.006 0.000 1.137 304 L HN 0.246 nan 8.230 nan 0.000 0.470 305 N N 0.303 118.999 118.700 -0.006 0.000 2.714 305 N HA -0.159 4.581 4.740 -0.000 0.000 0.252 305 N C -0.546 174.959 175.510 -0.007 0.000 1.014 305 N CA 0.427 53.474 53.050 -0.007 0.000 0.735 305 N CB -1.274 37.210 38.487 -0.005 0.000 0.924 305 N HN 0.062 nan 8.380 nan 0.000 0.540 306 V N 0.712 120.620 119.914 -0.009 0.000 2.435 306 V HA 0.296 4.416 4.120 -0.000 0.000 0.290 306 V C 0.552 176.638 176.094 -0.013 0.000 1.030 306 V CA -0.383 61.911 62.300 -0.010 0.000 0.881 306 V CB 2.141 33.958 31.823 -0.009 0.000 0.983 306 V HN 0.188 nan 8.190 nan 0.000 0.445 307 T N 7.694 122.240 114.554 -0.014 0.000 2.762 307 T HA 0.383 4.733 4.350 -0.000 0.000 0.303 307 T C -2.389 172.296 174.700 -0.024 0.000 0.977 307 T CA -0.823 61.265 62.100 -0.019 0.000 0.961 307 T CB 0.926 69.783 68.868 -0.018 0.000 0.944 307 T HN 0.467 nan 8.240 nan 0.000 0.481 308 P HA 0.298 nan 4.420 nan 0.000 0.274 308 P C 0.679 177.948 177.300 -0.052 0.000 1.231 308 P CA -0.562 62.516 63.100 -0.037 0.000 0.790 308 P CB 0.880 32.558 31.700 -0.036 0.000 0.951 309 L N 0.116 121.298 121.223 -0.068 0.000 2.127 309 L HA 0.224 4.564 4.340 -0.000 0.000 0.203 309 L C 1.092 177.901 176.870 -0.101 0.000 1.080 309 L CA 1.049 55.831 54.840 -0.096 0.000 0.768 309 L CB -0.387 41.583 42.059 -0.149 0.000 0.924 309 L HN 0.435 nan 8.230 nan 0.000 0.444 310 A N -0.553 122.214 122.820 -0.088 0.000 2.612 310 A HA 0.608 4.928 4.320 -0.000 0.000 0.293 310 A C -1.126 176.426 177.584 -0.054 0.000 1.075 310 A CA -0.591 51.396 52.037 -0.083 0.000 0.680 310 A CB 1.408 20.352 19.000 -0.094 0.000 1.279 310 A HN 0.055 nan 8.150 nan 0.000 0.411 311 R N 1.044 121.516 120.500 -0.046 0.000 2.407 311 R HA 0.635 4.975 4.340 -0.000 0.000 0.303 311 R C -1.108 175.201 176.300 0.014 0.000 0.981 311 R CA -0.605 55.485 56.100 -0.017 0.000 0.905 311 R CB 0.668 30.955 30.300 -0.021 0.000 1.099 311 R HN 0.667 nan 8.270 nan 0.000 0.459 312 I N 5.696 126.291 120.570 0.042 0.000 2.363 312 I HA 0.006 4.176 4.170 -0.000 0.000 0.292 312 I C 1.043 177.212 176.117 0.086 0.000 1.075 312 I CA -0.274 61.081 61.300 0.092 0.000 1.333 312 I CB 1.450 39.539 38.000 0.149 0.000 1.415 312 I HN 0.577 nan 8.210 nan 0.000 0.502 313 V N 6.188 126.148 119.914 0.078 0.000 2.374 313 V HA 0.210 4.330 4.120 -0.000 0.000 0.241 313 V C 0.834 176.899 176.094 -0.049 0.000 1.034 313 V CA 1.188 63.511 62.300 0.038 0.000 1.037 313 V CB -0.153 31.721 31.823 0.086 0.000 0.682 313 V HN 0.875 nan 8.190 nan 0.000 0.463 314 A N -0.240 122.545 122.820 -0.060 0.000 2.601 314 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 314 A C -1.611 175.905 177.584 -0.113 0.000 1.075 314 A CA -0.489 51.397 52.037 -0.252 0.000 0.671 314 A CB 1.323 20.214 19.000 -0.182 0.000 1.277 314 A HN 0.451 nan 8.150 nan 0.000 0.417 315 F N -2.239 117.716 119.950 0.009 0.000 2.713 315 F HA 0.958 5.485 4.527 -0.000 0.000 0.311 315 F C -0.268 175.546 175.800 0.023 0.000 1.141 315 F CA -0.695 57.315 58.000 0.017 0.000 0.939 315 F CB 1.307 40.321 39.000 0.024 0.000 1.325 315 F HN 1.542 nan 8.300 nan 0.000 0.453 316 A N 0.377 123.358 122.820 0.269 0.000 2.612 316 A HA 0.676 4.996 4.320 -0.000 0.000 0.293 316 A C -2.203 175.479 177.584 0.164 0.000 1.075 316 A CA -0.782 51.361 52.037 0.177 0.000 0.680 316 A CB 1.709 20.766 19.000 0.096 0.000 1.279 316 A HN 0.753 nan 8.150 nan 0.000 0.411 317 D N 0.290 120.768 120.400 0.131 0.000 2.350 317 D HA 0.684 5.324 4.640 -0.000 0.000 0.245 317 D C -0.222 176.135 176.300 0.095 0.000 1.036 317 D CA 0.167 54.230 54.000 0.106 0.000 0.848 317 D CB 2.211 43.063 40.800 0.088 0.000 1.307 317 D HN 0.870 nan 8.370 nan 0.000 0.469 318 A N 0.514 123.396 122.820 0.102 0.000 2.479 318 A HA 0.910 5.229 4.320 -0.000 0.000 0.296 318 A C -1.442 176.195 177.584 0.089 0.000 1.121 318 A CA -0.598 51.498 52.037 0.099 0.000 0.743 318 A CB 2.062 21.157 19.000 0.157 0.000 1.323 318 A HN 0.592 nan 8.150 nan 0.000 0.415 319 A N -0.250 122.604 122.820 0.057 0.000 2.547 319 A HA 0.790 5.110 4.320 -0.000 0.000 0.297 319 A C -0.450 177.139 177.584 0.008 0.000 1.056 319 A CA 0.094 52.159 52.037 0.048 0.000 0.688 319 A CB 0.976 19.993 19.000 0.028 0.000 1.282 319 A HN 2.360 nan 8.150 nan 0.000 0.400 320 V N -1.559 118.372 119.914 0.028 0.000 3.084 320 V HA 0.706 4.826 4.120 -0.000 0.000 0.311 320 V C -0.302 175.793 176.094 0.001 0.000 1.311 320 V CA -1.083 61.214 62.300 -0.005 0.000 1.062 320 V CB 1.041 32.884 31.823 0.033 0.000 1.113 320 V HN 0.800 nan 8.190 nan 0.000 0.468 321 E N 1.520 121.714 120.200 -0.010 0.000 2.529 321 E HA 0.101 4.451 4.350 -0.000 0.000 0.259 321 E C -1.854 174.769 176.600 0.038 0.000 0.966 321 E CA -0.995 55.397 56.400 -0.013 0.000 0.937 321 E CB 1.037 30.729 29.700 -0.013 0.000 0.923 321 E HN 0.493 nan 8.360 nan 0.000 0.468 322 P HA -0.185 nan 4.420 nan 0.000 0.216 322 P C 1.533 178.963 177.300 0.218 0.000 1.154 322 P CA 1.004 64.193 63.100 0.147 0.000 0.865 322 P CB 0.106 31.924 31.700 0.197 0.000 0.789 323 I N -0.675 119.982 120.570 0.144 0.000 2.423 323 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 323 I C 0.530 176.656 176.117 0.015 0.000 1.151 323 I CA 1.629 62.996 61.300 0.112 0.000 1.421 323 I CB -0.093 37.938 38.000 0.052 0.000 1.079 323 I HN -0.120 nan 8.210 nan 0.000 0.431 324 D N 0.487 120.893 120.400 0.010 0.000 2.370 324 D HA -0.019 4.621 4.640 -0.000 0.000 0.230 324 D C 1.654 177.911 176.300 -0.072 0.000 1.143 324 D CA 0.028 53.984 54.000 -0.073 0.000 0.834 324 D CB -0.143 40.648 40.800 -0.015 0.000 0.944 324 D HN 0.448 nan 8.370 nan 0.000 0.504 325 F N 1.166 121.135 119.950 0.031 0.000 2.147 325 F HA -0.110 4.417 4.527 -0.000 0.000 0.301 325 F C -1.056 174.772 175.800 0.048 0.000 1.084 325 F CA 0.676 58.705 58.000 0.049 0.000 1.268 325 F CB -2.121 36.913 39.000 0.057 0.000 1.009 325 F HN -0.023 nan 8.300 nan 0.000 0.486 326 P HA -0.152 nan 4.420 nan 0.000 0.221 326 P C 1.797 179.041 177.300 -0.095 0.000 1.145 326 P CA 2.039 64.972 63.100 -0.278 0.000 0.795 326 P CB -0.415 31.020 31.700 -0.442 0.000 0.775 327 I N -5.241 115.287 120.570 -0.071 0.000 3.603 327 I HA 0.234 4.404 4.170 -0.000 0.000 0.297 327 I C 1.886 178.029 176.117 0.045 0.000 1.269 327 I CA 0.428 61.705 61.300 -0.039 0.000 1.361 327 I CB -0.623 37.368 38.000 -0.016 0.000 1.063 327 I HN -0.238 nan 8.210 nan 0.000 0.448 328 A N 2.584 125.495 122.820 0.152 0.000 1.948 328 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 328 A C 0.125 177.805 177.584 0.160 0.000 1.177 328 A CA 1.752 53.930 52.037 0.236 0.000 0.636 328 A CB -1.944 17.180 19.000 0.207 0.000 0.815 328 A HN 0.420 nan 8.150 nan 0.000 0.449 329 P HA -0.061 nan 4.420 nan 0.000 0.222 329 P C 1.483 178.793 177.300 0.016 0.000 1.147 329 P CA 0.836 63.981 63.100 0.076 0.000 0.790 329 P CB -0.084 31.659 31.700 0.072 0.000 0.780 330 V N -1.423 118.420 119.914 -0.120 0.000 2.307 330 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 330 V C 2.070 178.015 176.094 -0.248 0.000 1.045 330 V CA 1.867 64.008 62.300 -0.264 0.000 1.024 330 V CB -1.453 30.064 31.823 -0.508 0.000 0.651 330 V HN 0.048 nan 8.190 nan 0.000 0.449 331 Y N 0.752 121.076 120.300 0.040 0.000 2.200 331 Y HA -0.070 4.480 4.550 -0.000 0.000 0.290 331 Y C 2.535 178.467 175.900 0.053 0.000 1.137 331 Y CA 1.069 59.192 58.100 0.038 0.000 1.163 331 Y CB -1.186 37.291 38.460 0.028 0.000 0.988 331 Y HN 0.177 nan 8.280 nan 0.000 0.518 332 A N 0.239 123.170 122.820 0.186 0.000 1.902 332 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 332 A C 2.470 180.127 177.584 0.122 0.000 1.181 332 A CA 1.841 53.965 52.037 0.145 0.000 0.623 332 A CB -1.221 17.861 19.000 0.136 0.000 0.818 332 A HN 0.397 nan 8.150 nan 0.000 0.443 333 A N -0.502 122.392 122.820 0.124 0.000 1.902 333 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 333 A C 2.426 180.082 177.584 0.119 0.000 1.181 333 A CA 2.023 54.148 52.037 0.146 0.000 0.623 333 A CB -0.820 18.337 19.000 0.261 0.000 0.818 333 A HN 0.458 nan 8.150 nan 0.000 0.443 334 S N -0.240 115.522 115.700 0.103 0.000 2.382 334 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 334 S C 1.990 176.632 174.600 0.071 0.000 1.027 334 S CA 1.747 59.998 58.200 0.085 0.000 0.991 334 S CB -0.438 62.810 63.200 0.080 0.000 0.823 334 S HN 0.578 nan 8.310 nan 0.000 0.469 335 M N 0.748 120.397 119.600 0.083 0.000 2.080 335 M HA -0.121 4.359 4.480 -0.000 0.000 0.260 335 M C 2.164 178.479 176.300 0.024 0.000 1.068 335 M CA 1.345 56.679 55.300 0.057 0.000 1.109 335 M CB -0.740 31.901 32.600 0.069 0.000 1.342 335 M HN 0.154 nan 8.290 nan 0.000 0.405 336 V N 0.652 120.581 119.914 0.026 0.000 2.307 336 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 336 V C 2.297 178.367 176.094 -0.041 0.000 1.045 336 V CA 1.633 63.926 62.300 -0.012 0.000 1.024 336 V CB -0.632 31.192 31.823 0.001 0.000 0.651 336 V HN 0.451 nan 8.190 nan 0.000 0.449 337 L N -0.138 121.070 121.223 -0.025 0.000 2.012 337 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 337 L C 2.608 179.452 176.870 -0.043 0.000 1.073 337 L CA 2.097 56.909 54.840 -0.047 0.000 0.748 337 L CB -0.659 41.400 42.059 0.000 0.000 0.891 337 L HN 0.311 nan 8.230 nan 0.000 0.431 338 K N 0.092 120.482 120.400 -0.015 0.000 2.057 338 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 338 K C 1.848 178.430 176.600 -0.030 0.000 1.049 338 K CA 1.886 58.164 56.287 -0.015 0.000 0.931 338 K CB -0.092 32.411 32.500 0.005 0.000 0.714 338 K HN 0.179 nan 8.250 nan 0.000 0.440 339 D N 0.059 120.437 120.400 -0.037 0.000 2.123 339 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 339 D C 1.646 177.907 176.300 -0.065 0.000 0.992 339 D CA 1.279 55.248 54.000 -0.052 0.000 0.833 339 D CB 0.115 40.876 40.800 -0.065 0.000 0.954 339 D HN 0.078 nan 8.370 nan 0.000 0.455 340 V N -0.714 119.151 119.914 -0.081 0.000 3.052 340 V HA 0.231 4.351 4.120 -0.000 0.000 0.254 340 V C 1.631 177.669 176.094 -0.093 0.000 1.100 340 V CA 0.773 63.015 62.300 -0.097 0.000 1.112 340 V CB -0.164 31.576 31.823 -0.138 0.000 0.738 340 V HN 0.504 nan 8.190 nan 0.000 0.469 341 G N 0.937 109.688 108.800 -0.082 0.000 2.204 341 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 341 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 341 G C -0.205 174.639 174.900 -0.093 0.000 1.062 341 G CA 0.149 45.208 45.100 -0.069 0.000 0.798 341 G HN 0.406 nan 8.290 nan 0.000 0.496 342 L N -0.790 120.357 121.223 -0.126 0.000 2.334 342 L HA 0.634 4.973 4.340 -0.000 0.000 0.270 342 L C 0.752 177.572 176.870 -0.084 0.000 1.018 342 L CA -1.050 53.697 54.840 -0.155 0.000 0.811 342 L CB 1.492 43.371 42.059 -0.300 0.000 1.271 342 L HN 0.048 nan 8.230 nan 0.000 0.443 343 K N 0.667 121.033 120.400 -0.056 0.000 2.123 343 K HA 0.244 4.564 4.320 -0.000 0.000 0.248 343 K C 0.634 177.257 176.600 0.038 0.000 0.969 343 K CA -0.806 55.481 56.287 -0.000 0.000 0.882 343 K CB 1.874 34.380 32.500 0.010 0.000 1.080 343 K HN 0.490 nan 8.250 nan 0.000 0.441 344 K N 0.524 120.993 120.400 0.116 0.000 2.113 344 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 344 K C 0.857 177.609 176.600 0.253 0.000 1.047 344 K CA 1.790 58.242 56.287 0.275 0.000 0.928 344 K CB -0.046 32.623 32.500 0.281 0.000 0.716 344 K HN 0.420 nan 8.250 nan 0.000 0.446 345 E N 1.272 121.557 120.200 0.141 0.000 2.333 345 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 345 E C 1.205 177.860 176.600 0.091 0.000 1.007 345 E CA 1.223 57.692 56.400 0.115 0.000 0.845 345 E CB -0.066 29.675 29.700 0.070 0.000 0.766 345 E HN 0.397 nan 8.360 nan 0.000 0.507 346 D N -0.167 120.263 120.400 0.050 0.000 2.347 346 D HA -0.044 4.596 4.640 -0.000 0.000 0.215 346 D C 0.111 176.431 176.300 0.034 0.000 0.976 346 D CA 0.383 54.397 54.000 0.023 0.000 0.884 346 D CB 0.235 40.994 40.800 -0.069 0.000 0.915 346 D HN 0.131 nan 8.370 nan 0.000 0.526 347 I N 1.307 121.876 120.570 -0.002 0.000 2.352 347 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 347 I C 1.436 177.545 176.117 -0.014 0.000 1.036 347 I CA -0.580 60.648 61.300 -0.120 0.000 1.336 347 I CB 0.823 38.500 38.000 -0.538 0.000 1.407 347 I HN -0.195 nan 8.210 nan 0.000 0.497 348 A N 7.955 130.768 122.820 -0.012 0.000 1.930 348 A HA 0.090 4.410 4.320 -0.000 0.000 0.215 348 A C 0.907 178.516 177.584 0.041 0.000 1.176 348 A CA 0.921 52.974 52.037 0.026 0.000 0.632 348 A CB 0.095 19.098 19.000 0.005 0.000 0.819 348 A HN 0.769 nan 8.150 nan 0.000 0.445 349 M N -3.652 115.926 119.600 -0.036 0.000 2.470 349 M HA 0.646 5.126 4.480 -0.000 0.000 0.285 349 M C -2.262 173.993 176.300 -0.075 0.000 1.213 349 M CA -0.692 54.633 55.300 0.042 0.000 0.901 349 M CB 1.405 34.038 32.600 0.057 0.000 1.718 349 M HN 0.098 nan 8.290 nan 0.000 0.469 350 W N 1.089 122.421 121.300 0.053 0.000 2.573 350 W HA 0.553 5.213 4.660 -0.001 0.000 0.326 350 W C -0.418 176.144 176.519 0.072 0.000 1.049 350 W CA -0.019 57.359 57.345 0.055 0.000 1.220 350 W CB 1.398 30.883 29.460 0.043 0.000 1.373 350 W HN 0.490 nan 8.180 nan 0.000 0.507 351 E N 2.833 123.193 120.200 0.267 0.000 2.149 351 E HA 0.319 4.669 4.350 -0.000 0.000 0.255 351 E C -1.189 175.530 176.600 0.198 0.000 0.888 351 E CA -0.625 55.901 56.400 0.210 0.000 0.742 351 E CB 1.852 31.651 29.700 0.166 0.000 1.164 351 E HN 0.160 nan 8.360 nan 0.000 0.422 352 V N 3.680 123.703 119.914 0.181 0.000 2.313 352 V HA 0.131 4.251 4.120 -0.000 0.000 0.278 352 V C 0.364 176.500 176.094 0.070 0.000 1.017 352 V CA -1.030 61.346 62.300 0.126 0.000 0.823 352 V CB 1.099 32.974 31.823 0.088 0.000 1.010 352 V HN 0.496 nan 8.190 nan 0.000 0.443 353 N N 3.736 122.465 118.700 0.048 0.000 2.359 353 N HA -0.056 4.684 4.740 -0.000 0.000 0.261 353 N C 0.609 176.087 175.510 -0.053 0.000 1.267 353 N CA 0.432 53.473 53.050 -0.015 0.000 0.864 353 N CB 0.495 38.954 38.487 -0.047 0.000 1.063 353 N HN 0.682 nan 8.380 nan 0.000 0.474 354 E N 2.912 123.065 120.200 -0.079 0.000 2.515 354 E HA 0.060 4.410 4.350 -0.000 0.000 0.315 354 E C 0.818 177.310 176.600 -0.180 0.000 1.523 354 E CA -0.294 56.064 56.400 -0.070 0.000 1.704 354 E CB -0.144 29.568 29.700 0.020 0.000 1.395 354 E HN 0.662 nan 8.360 nan 0.000 0.490 355 A N 1.205 123.904 122.820 -0.202 0.000 1.908 355 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 355 A C 0.452 177.683 177.584 -0.588 0.000 1.181 355 A CA 1.252 53.090 52.037 -0.332 0.000 0.627 355 A CB -0.009 18.971 19.000 -0.033 0.000 0.818 355 A HN 0.327 nan 8.150 nan 0.000 0.445 356 F N -3.200 116.772 119.950 0.037 0.000 2.601 356 F HA 0.394 4.921 4.527 -0.000 0.000 0.309 356 F C 1.308 177.094 175.800 -0.024 0.000 1.089 356 F CA -0.396 57.628 58.000 0.041 0.000 0.940 356 F CB 1.585 40.614 39.000 0.047 0.000 1.273 356 F HN -0.109 nan 8.300 nan 0.000 0.450 357 S N 1.436 117.235 115.700 0.165 0.000 2.380 357 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 357 S C 2.122 176.646 174.600 -0.126 0.000 1.043 357 S CA 1.264 59.464 58.200 -0.001 0.000 1.038 357 S CB -0.254 63.063 63.200 0.194 0.000 0.872 357 S HN 0.667 nan 8.310 nan 0.000 0.456 358 L N 2.106 123.342 121.223 0.021 0.000 2.021 358 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 358 L C 2.138 178.951 176.870 -0.095 0.000 1.074 358 L CA 1.974 56.789 54.840 -0.042 0.000 0.760 358 L CB -1.173 40.859 42.059 -0.045 0.000 0.889 358 L HN 0.229 nan 8.230 nan 0.000 0.433 359 V N -0.329 119.565 119.914 -0.034 0.000 2.295 359 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 359 V C 2.761 178.777 176.094 -0.131 0.000 1.049 359 V CA 1.604 63.874 62.300 -0.051 0.000 1.024 359 V CB -0.484 31.386 31.823 0.078 0.000 0.648 359 V HN 0.346 nan 8.190 nan 0.000 0.447 360 V N -0.191 119.585 119.914 -0.231 0.000 2.295 360 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 360 V C 2.297 178.209 176.094 -0.304 0.000 1.049 360 V CA 1.942 64.051 62.300 -0.318 0.000 1.024 360 V CB -0.641 30.821 31.823 -0.602 0.000 0.648 360 V HN 0.432 nan 8.190 nan 0.000 0.447 361 L N 0.290 121.313 121.223 -0.332 0.000 2.046 361 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 361 L C 2.784 179.560 176.870 -0.156 0.000 1.077 361 L CA 1.527 56.241 54.840 -0.210 0.000 0.747 361 L CB -0.876 41.088 42.059 -0.158 0.000 0.896 361 L HN 0.342 nan 8.230 nan 0.000 0.432 362 A N 0.146 122.875 122.820 -0.151 0.000 1.908 362 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 362 A C 2.133 179.625 177.584 -0.152 0.000 1.181 362 A CA 2.074 54.028 52.037 -0.138 0.000 0.627 362 A CB -0.700 18.217 19.000 -0.138 0.000 0.818 362 A HN 0.497 nan 8.150 nan 0.000 0.445 363 N N -0.297 118.305 118.700 -0.163 0.000 2.106 363 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 363 N C 1.818 177.194 175.510 -0.224 0.000 1.029 363 N CA 1.626 54.567 53.050 -0.182 0.000 0.848 363 N CB -0.279 38.116 38.487 -0.153 0.000 1.007 363 N HN 0.519 nan 8.380 nan 0.000 0.423 364 I N 1.728 122.169 120.570 -0.216 0.000 2.163 364 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 364 I C 2.654 178.661 176.117 -0.183 0.000 1.085 364 I CA 1.237 62.403 61.300 -0.223 0.000 1.347 364 I CB -0.219 37.685 38.000 -0.160 0.000 1.044 364 I HN 0.158 nan 8.210 nan 0.000 0.408 365 K N 0.937 121.251 120.400 -0.145 0.000 2.002 365 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 365 K C 2.236 178.764 176.600 -0.120 0.000 1.048 365 K CA 1.700 57.918 56.287 -0.115 0.000 0.930 365 K CB -0.079 32.363 32.500 -0.096 0.000 0.714 365 K HN 0.210 nan 8.250 nan 0.000 0.438 366 M N 0.528 120.044 119.600 -0.139 0.000 2.132 366 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 366 M C 2.028 178.238 176.300 -0.150 0.000 1.065 366 M CA 1.395 56.610 55.300 -0.141 0.000 1.122 366 M CB -0.058 32.437 32.600 -0.175 0.000 1.365 366 M HN 0.136 nan 8.290 nan 0.000 0.411 367 L N -0.344 120.764 121.223 -0.191 0.000 2.492 367 L HA 0.006 4.346 4.340 -0.000 0.000 0.223 367 L C 0.065 176.829 176.870 -0.177 0.000 1.132 367 L CA 0.141 54.861 54.840 -0.199 0.000 0.850 367 L CB -0.354 41.520 42.059 -0.307 0.000 0.966 367 L HN 0.324 nan 8.230 nan 0.000 0.454 368 E N 1.262 121.363 120.200 -0.165 0.000 2.252 368 E HA -0.221 4.129 4.350 -0.000 0.000 0.218 368 E C -0.250 176.261 176.600 -0.148 0.000 1.253 368 E CA 0.313 56.636 56.400 -0.128 0.000 0.705 368 E CB -1.757 27.895 29.700 -0.080 0.000 1.172 368 E HN 0.610 nan 8.360 nan 0.000 0.369 369 I N -2.637 117.794 120.570 -0.232 0.000 2.607 369 I HA 0.452 4.622 4.170 -0.000 0.000 0.305 369 I C 0.460 176.474 176.117 -0.172 0.000 0.995 369 I CA -1.151 59.992 61.300 -0.262 0.000 1.148 369 I CB 1.244 38.879 38.000 -0.608 0.000 1.323 369 I HN -0.206 nan 8.210 nan 0.000 0.461 370 D N 6.210 126.554 120.400 -0.095 0.000 2.412 370 D HA 0.104 4.744 4.640 -0.000 0.000 0.257 370 D C -1.446 174.830 176.300 -0.040 0.000 1.217 370 D CA -2.075 51.903 54.000 -0.036 0.000 0.897 370 D CB 1.091 41.902 40.800 0.018 0.000 1.132 370 D HN 0.374 nan 8.370 nan 0.000 0.493 371 P HA -0.129 nan 4.420 nan 0.000 0.226 371 P C 0.824 178.146 177.300 0.036 0.000 1.153 371 P CA 0.663 63.765 63.100 0.004 0.000 0.777 371 P CB 0.419 32.132 31.700 0.021 0.000 0.794 372 Q N -0.007 119.813 119.800 0.034 0.000 2.472 372 Q HA 0.006 4.346 4.340 -0.000 0.000 0.208 372 Q C 1.432 177.476 176.000 0.074 0.000 0.958 372 Q CA 0.889 56.718 55.803 0.044 0.000 0.932 372 Q CB -0.116 28.641 28.738 0.033 0.000 1.007 372 Q HN 0.405 nan 8.270 nan 0.000 0.508 373 K N -0.180 120.282 120.400 0.104 0.000 2.372 373 K HA 0.181 4.501 4.320 -0.000 0.000 0.200 373 K C -0.233 176.516 176.600 0.248 0.000 1.022 373 K CA -0.041 56.357 56.287 0.185 0.000 1.125 373 K CB 1.148 33.811 32.500 0.273 0.000 0.855 373 K HN -0.131 nan 8.250 nan 0.000 0.524 374 V N 2.442 122.458 119.914 0.170 0.000 2.459 374 V HA 0.119 4.239 4.120 -0.000 0.000 0.295 374 V C -0.211 175.991 176.094 0.181 0.000 1.029 374 V CA -1.175 61.240 62.300 0.192 0.000 0.874 374 V CB 1.400 33.282 31.823 0.098 0.000 0.985 374 V HN 0.410 nan 8.190 nan 0.000 0.438 375 N N 3.194 122.015 118.700 0.200 0.000 2.698 375 N HA -0.215 4.525 4.740 -0.000 0.000 0.258 375 N C 0.955 176.532 175.510 0.110 0.000 0.978 375 N CA 0.657 53.804 53.050 0.162 0.000 0.777 375 N CB -0.736 37.862 38.487 0.185 0.000 0.907 375 N HN 0.734 nan 8.380 nan 0.000 0.543 376 I N -0.291 120.353 120.570 0.123 0.000 2.264 376 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 376 I C 1.132 177.282 176.117 0.054 0.000 1.111 376 I CA 1.211 62.562 61.300 0.084 0.000 1.382 376 I CB -0.077 37.978 38.000 0.091 0.000 1.060 376 I HN 0.215 nan 8.210 nan 0.000 0.418 377 N N 1.112 119.856 118.700 0.072 0.000 2.380 377 N HA 0.267 5.007 4.740 -0.000 0.000 0.255 377 N C 0.365 175.884 175.510 0.016 0.000 1.158 377 N CA 0.661 53.723 53.050 0.020 0.000 0.878 377 N CB 0.820 39.302 38.487 -0.009 0.000 1.138 377 N HN 0.432 nan 8.380 nan 0.000 0.509 378 G N -0.827 107.975 108.800 0.003 0.000 2.660 378 G HA2 0.182 4.142 3.960 -0.000 0.000 0.247 378 G HA3 0.182 4.142 3.960 -0.000 0.000 0.247 378 G C -0.230 174.659 174.900 -0.017 0.000 1.328 378 G CA -0.547 44.542 45.100 -0.018 0.000 0.884 378 G HN 0.608 nan 8.290 nan 0.000 0.531 379 G N -3.207 105.574 108.800 -0.031 0.000 2.427 379 G HA2 0.734 4.694 3.960 -0.000 0.000 0.306 379 G HA3 0.734 4.694 3.960 -0.000 0.000 0.306 379 G C 0.934 175.805 174.900 -0.048 0.000 1.280 379 G CA 1.167 46.255 45.100 -0.020 0.000 0.837 379 G HN 2.156 nan 8.290 nan 0.000 0.482 380 A N -0.817 121.968 122.820 -0.060 0.000 1.978 380 A HA 0.109 4.429 4.320 -0.000 0.000 0.220 380 A C 2.485 180.019 177.584 -0.083 0.000 1.170 380 A CA 2.608 54.592 52.037 -0.088 0.000 0.636 380 A CB -0.599 18.265 19.000 -0.227 0.000 0.810 380 A HN 1.093 nan 8.150 nan 0.000 0.448 381 V N 0.476 120.343 119.914 -0.078 0.000 2.490 381 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 381 V C 2.744 178.690 176.094 -0.248 0.000 1.061 381 V CA 2.373 64.628 62.300 -0.076 0.000 1.064 381 V CB -0.385 31.459 31.823 0.035 0.000 0.670 381 V HN 0.843 nan 8.190 nan 0.000 0.461 382 S N -1.856 113.606 115.700 -0.397 0.000 2.564 382 S HA 0.204 4.674 4.470 -0.000 0.000 0.231 382 S C 1.631 176.128 174.600 -0.171 0.000 1.067 382 S CA 0.019 57.790 58.200 -0.714 0.000 0.908 382 S CB -0.032 62.600 63.200 -0.948 0.000 0.809 382 S HN 0.422 nan 8.310 nan 0.000 0.491 383 L N 1.570 122.749 121.223 -0.073 0.000 2.446 383 L HA 0.379 4.719 4.340 -0.000 0.000 0.219 383 L C 1.359 178.252 176.870 0.038 0.000 1.116 383 L CA 0.508 55.364 54.840 0.027 0.000 0.844 383 L CB -0.716 41.342 42.059 -0.002 0.000 0.970 383 L HN 0.662 nan 8.230 nan 0.000 0.457 384 G N -0.253 108.561 108.800 0.022 0.000 2.663 384 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 384 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 384 G C -1.003 173.962 174.900 0.108 0.000 1.288 384 G CA -0.657 44.479 45.100 0.061 0.000 0.836 384 G HN 0.294 nan 8.290 nan 0.000 0.584 385 H N 0.985 120.042 119.070 -0.023 0.000 2.488 385 H HA 0.560 5.116 4.556 0.000 0.000 0.237 385 H C -2.583 172.730 175.328 -0.025 0.000 1.395 385 H CA -2.124 53.903 56.048 -0.036 0.000 1.491 385 H CB 1.028 30.745 29.762 -0.075 0.000 1.567 385 H HN 0.371 nan 8.280 nan 0.000 0.508 386 P HA 0.077 nan 4.420 nan 0.000 0.274 386 P C 1.683 178.890 177.300 -0.155 0.000 1.291 386 P CA -0.192 62.865 63.100 -0.071 0.000 0.815 386 P CB 0.184 31.884 31.700 0.000 0.000 0.897 387 I N 1.084 121.454 120.570 -0.334 0.000 2.208 387 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 387 I C 1.834 177.870 176.117 -0.135 0.000 1.097 387 I CA 1.993 63.025 61.300 -0.448 0.000 1.363 387 I CB -1.304 36.411 38.000 -0.475 0.000 1.051 387 I HN 0.250 nan 8.210 nan 0.000 0.413 388 G N 0.767 109.516 108.800 -0.085 0.000 2.534 388 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 388 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 388 G C 1.665 176.568 174.900 0.005 0.000 1.128 388 G CA 0.657 45.738 45.100 -0.031 0.000 0.784 388 G HN 0.466 nan 8.290 nan 0.000 0.542 389 M N 0.312 119.922 119.600 0.015 0.000 2.447 389 M HA 0.086 4.566 4.480 -0.000 0.000 0.266 389 M C 2.360 178.703 176.300 0.071 0.000 1.120 389 M CA 0.795 56.120 55.300 0.042 0.000 1.166 389 M CB -0.020 32.603 32.600 0.039 0.000 1.349 389 M HN 0.156 nan 8.290 nan 0.000 0.463 390 S N 1.063 116.831 115.700 0.112 0.000 2.383 390 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 390 S C 1.850 176.508 174.600 0.096 0.000 1.030 390 S CA 1.498 59.780 58.200 0.136 0.000 1.002 390 S CB -0.894 62.453 63.200 0.246 0.000 0.829 390 S HN 0.756 nan 8.310 nan 0.000 0.467 391 G N 0.945 109.800 108.800 0.091 0.000 2.432 391 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.219 391 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.219 391 G C 1.447 176.383 174.900 0.060 0.000 1.135 391 G CA 0.878 46.019 45.100 0.069 0.000 0.767 391 G HN 0.588 nan 8.290 nan 0.000 0.550 392 A N 0.557 123.412 122.820 0.058 0.000 1.898 392 A HA 0.155 4.475 4.320 -0.000 0.000 0.214 392 A C 2.262 179.891 177.584 0.074 0.000 1.183 392 A CA 1.491 53.561 52.037 0.056 0.000 0.622 392 A CB -0.413 18.617 19.000 0.049 0.000 0.824 392 A HN 0.326 nan 8.150 nan 0.000 0.444 393 R N 0.672 121.221 120.500 0.083 0.000 2.096 393 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 393 R C 2.102 178.481 176.300 0.132 0.000 1.139 393 R CA 2.249 58.410 56.100 0.102 0.000 0.952 393 R CB -0.651 29.698 30.300 0.082 0.000 0.854 393 R HN 0.701 nan 8.270 nan 0.000 0.436 394 I N -1.890 118.747 120.570 0.113 0.000 2.394 394 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 394 I C 1.828 178.026 176.117 0.136 0.000 1.136 394 I CA 1.049 62.431 61.300 0.136 0.000 1.425 394 I CB -0.352 37.711 38.000 0.105 0.000 1.079 394 I HN -0.043 nan 8.210 nan 0.000 0.425 395 V N 2.442 122.412 119.914 0.094 0.000 2.358 395 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 395 V C 2.891 179.019 176.094 0.057 0.000 1.047 395 V CA 2.120 64.458 62.300 0.063 0.000 1.035 395 V CB -1.416 30.431 31.823 0.040 0.000 0.658 395 V HN 0.640 nan 8.190 nan 0.000 0.452 396 G N -1.064 107.790 108.800 0.090 0.000 2.422 396 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 396 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 396 G C 1.445 176.450 174.900 0.175 0.000 1.140 396 G CA 1.132 46.293 45.100 0.101 0.000 0.775 396 G HN 0.633 nan 8.290 nan 0.000 0.545 397 H N 0.471 119.616 119.070 0.126 0.000 2.357 397 H HA 0.120 4.676 4.556 -0.000 0.000 0.301 397 H C 2.507 177.883 175.328 0.079 0.000 1.082 397 H CA 1.224 57.359 56.048 0.145 0.000 1.342 397 H CB -0.268 29.576 29.762 0.137 0.000 1.389 397 H HN 0.252 nan 8.280 nan 0.000 0.511 398 L N -0.042 121.162 121.223 -0.031 0.000 2.042 398 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 398 L C 2.790 179.568 176.870 -0.154 0.000 1.076 398 L CA 1.845 56.619 54.840 -0.111 0.000 0.749 398 L CB -0.839 41.199 42.059 -0.034 0.000 0.893 398 L HN 0.543 nan 8.230 nan 0.000 0.432 399 T N -3.594 110.869 114.554 -0.152 0.000 2.788 399 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 399 T C 1.817 176.324 174.700 -0.322 0.000 1.044 399 T CA 1.317 63.274 62.100 -0.239 0.000 1.139 399 T CB -0.390 68.305 68.868 -0.287 0.000 0.867 399 T HN 0.382 nan 8.240 nan 0.000 0.454 400 H N 0.666 119.655 119.070 -0.136 0.000 2.415 400 H HA 0.430 4.986 4.556 -0.000 0.000 0.297 400 H C 2.690 177.890 175.328 -0.214 0.000 1.048 400 H CA 1.225 57.181 56.048 -0.152 0.000 1.365 400 H CB -0.364 29.323 29.762 -0.126 0.000 1.421 400 H HN 0.589 nan 8.280 nan 0.000 0.533 401 A N 1.177 123.863 122.820 -0.223 0.000 2.021 401 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 401 A C 1.368 178.853 177.584 -0.166 0.000 1.163 401 A CA -0.110 51.769 52.037 -0.262 0.000 0.676 401 A CB -0.425 18.287 19.000 -0.479 0.000 0.818 401 A HN 0.113 nan 8.150 nan 0.000 0.453 402 L N 0.771 121.904 121.223 -0.150 0.000 2.483 402 L HA 0.090 4.429 4.340 -0.000 0.000 0.275 402 L C 0.345 177.154 176.870 -0.101 0.000 1.220 402 L CA 0.105 54.877 54.840 -0.114 0.000 0.833 402 L CB 0.516 42.505 42.059 -0.117 0.000 1.102 402 L HN 0.241 nan 8.230 nan 0.000 0.490 403 K N 1.628 121.976 120.400 -0.087 0.000 2.095 403 K HA 0.222 4.542 4.320 -0.000 0.000 0.252 403 K C -0.447 176.098 176.600 -0.092 0.000 0.977 403 K CA -0.822 55.418 56.287 -0.078 0.000 0.900 403 K CB 1.034 33.497 32.500 -0.061 0.000 1.060 403 K HN 0.472 nan 8.250 nan 0.000 0.449 404 Q N 0.345 120.095 119.800 -0.084 0.000 2.308 404 Q HA -0.114 4.226 4.340 -0.000 0.000 0.313 404 Q C 0.672 176.603 176.000 -0.114 0.000 1.075 404 Q CA 1.585 57.331 55.803 -0.094 0.000 0.995 404 Q CB -0.060 28.633 28.738 -0.074 0.000 1.107 404 Q HN 0.854 nan 8.270 nan 0.000 0.380 405 G N 3.032 111.737 108.800 -0.157 0.000 2.234 405 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 405 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 405 G C -0.234 174.485 174.900 -0.301 0.000 0.987 405 G CA 0.364 45.336 45.100 -0.214 0.000 0.625 405 G HN 0.671 nan 8.290 nan 0.000 0.532 406 E N -0.165 119.902 120.200 -0.222 0.000 2.366 406 E HA 0.452 4.801 4.350 -0.000 0.000 0.266 406 E C -0.572 175.876 176.600 -0.254 0.000 1.051 406 E CA -0.407 55.882 56.400 -0.185 0.000 0.884 406 E CB 0.539 30.182 29.700 -0.096 0.000 1.006 406 E HN 0.357 nan 8.360 nan 0.000 0.417 407 Y N 0.224 120.469 120.300 -0.092 0.000 2.323 407 Y HA 0.438 4.988 4.550 -0.000 0.000 0.331 407 Y C 0.823 176.621 175.900 -0.171 0.000 1.092 407 Y CA -0.304 57.722 58.100 -0.123 0.000 1.150 407 Y CB 1.822 40.204 38.460 -0.131 0.000 1.200 407 Y HN 0.498 nan 8.280 nan 0.000 0.472 408 G N 3.163 111.954 108.800 -0.015 0.000 2.482 408 G HA2 0.629 4.589 3.960 -0.000 0.000 0.317 408 G HA3 0.629 4.589 3.960 -0.000 0.000 0.317 408 G C -2.052 172.744 174.900 -0.174 0.000 1.241 408 G CA -0.764 44.261 45.100 -0.124 0.000 0.967 408 G HN 0.621 nan 8.290 nan 0.000 0.482 409 L N 1.624 122.656 121.223 -0.319 0.000 2.376 409 L HA 0.773 5.113 4.340 -0.000 0.000 0.275 409 L C 0.051 176.862 176.870 -0.098 0.000 0.987 409 L CA -0.791 53.871 54.840 -0.297 0.000 0.828 409 L CB 1.731 43.393 42.059 -0.663 0.000 1.249 409 L HN 0.663 nan 8.230 nan 0.000 0.409 410 A N 3.214 126.037 122.820 0.005 0.000 2.330 410 A HA 0.839 5.159 4.320 -0.000 0.000 0.327 410 A C -0.575 177.071 177.584 0.104 0.000 1.155 410 A CA -0.270 51.814 52.037 0.079 0.000 0.803 410 A CB 1.405 20.448 19.000 0.071 0.000 1.208 410 A HN 0.684 nan 8.150 nan 0.000 0.477 411 S N 1.355 117.135 115.700 0.133 0.000 2.564 411 S HA 0.811 5.281 4.470 -0.000 0.000 0.274 411 S C -0.878 173.786 174.600 0.107 0.000 1.124 411 S CA -0.560 57.716 58.200 0.127 0.000 0.869 411 S CB 1.391 64.685 63.200 0.157 0.000 1.105 411 S HN 1.392 nan 8.310 nan 0.000 0.472 412 I N 1.792 122.421 120.570 0.099 0.000 2.649 412 I HA 0.472 4.642 4.170 -0.000 0.000 0.289 412 I C -0.487 175.693 176.117 0.106 0.000 1.222 412 I CA -0.700 60.653 61.300 0.088 0.000 1.046 412 I CB 1.223 39.267 38.000 0.075 0.000 1.272 412 I HN 1.234 nan 8.210 nan 0.000 0.425 413 C N 5.518 124.897 119.300 0.131 0.000 2.520 413 C HA 0.693 5.153 4.460 -0.000 0.000 0.376 413 C C -0.239 174.827 174.990 0.126 0.000 1.268 413 C CA -0.339 58.789 59.018 0.184 0.000 2.414 413 C CB 0.503 28.439 27.740 0.328 0.000 2.521 413 C HN 0.869 nan 8.230 nan 0.000 0.618 414 N N 0.512 119.270 118.700 0.096 0.000 2.329 414 N HA 0.428 5.168 4.740 -0.000 0.000 0.282 414 N C -0.292 175.158 175.510 -0.101 0.000 1.198 414 N CA -0.277 52.768 53.050 -0.009 0.000 0.790 414 N CB 1.732 40.229 38.487 0.016 0.000 1.579 414 N HN 1.092 nan 8.380 nan 0.000 0.475 415 G N -1.016 107.656 108.800 -0.213 0.000 2.391 415 G HA2 0.336 4.296 3.960 -0.000 0.000 0.234 415 G HA3 0.336 4.296 3.960 -0.000 0.000 0.234 415 G C 1.167 176.043 174.900 -0.040 0.000 1.284 415 G CA 0.527 45.492 45.100 -0.227 0.000 0.873 415 G HN 1.393 nan 8.290 nan 0.000 0.549 416 G N 0.146 108.977 108.800 0.052 0.000 2.194 416 G HA2 0.219 4.179 3.960 -0.000 0.000 0.236 416 G HA3 0.219 4.179 3.960 -0.000 0.000 0.236 416 G C 1.357 176.345 174.900 0.147 0.000 0.987 416 G CA 0.882 46.086 45.100 0.172 0.000 0.635 416 G HN 2.675 nan 8.290 nan 0.000 0.520 417 G N -1.121 107.777 108.800 0.164 0.000 2.148 417 G HA2 0.328 4.288 3.960 -0.000 0.000 0.203 417 G HA3 0.328 4.288 3.960 -0.000 0.000 0.203 417 G C 1.116 176.108 174.900 0.154 0.000 0.993 417 G CA 0.853 46.066 45.100 0.190 0.000 0.661 417 G HN 2.013 nan 8.290 nan 0.000 0.518 418 G N -0.694 108.184 108.800 0.131 0.000 2.502 418 G HA2 0.956 4.916 3.960 -0.000 0.000 0.305 418 G HA3 0.956 4.916 3.960 -0.000 0.000 0.305 418 G C -0.086 174.894 174.900 0.133 0.000 1.190 418 G CA 0.166 45.332 45.100 0.110 0.000 0.933 418 G HN 1.662 nan 8.290 nan 0.000 0.503 419 A N -0.326 122.566 122.820 0.121 0.000 2.594 419 A HA 0.807 5.127 4.320 -0.000 0.000 0.295 419 A C -0.394 177.253 177.584 0.105 0.000 1.071 419 A CA -0.532 51.577 52.037 0.120 0.000 0.685 419 A CB 1.508 20.590 19.000 0.138 0.000 1.285 419 A HN 0.959 nan 8.150 nan 0.000 0.405 420 S N -0.446 115.312 115.700 0.097 0.000 2.568 420 S HA 0.905 5.375 4.470 -0.000 0.000 0.302 420 S C -0.199 174.465 174.600 0.107 0.000 1.082 420 S CA -0.001 58.258 58.200 0.097 0.000 1.009 420 S CB 1.804 65.047 63.200 0.071 0.000 1.069 420 S HN 1.847 nan 8.310 nan 0.000 0.500 421 A N 1.941 124.835 122.820 0.124 0.000 2.498 421 A HA 0.888 5.208 4.320 -0.000 0.000 0.298 421 A C -1.108 176.563 177.584 0.146 0.000 1.075 421 A CA -0.688 51.422 52.037 0.122 0.000 0.714 421 A CB 1.641 20.713 19.000 0.119 0.000 1.299 421 A HN 0.834 nan 8.150 nan 0.000 0.407 422 M N 1.952 121.622 119.600 0.117 0.000 2.378 422 M HA 0.638 5.118 4.480 -0.000 0.000 0.289 422 M C -2.330 174.013 176.300 0.072 0.000 1.136 422 M CA -0.820 54.567 55.300 0.145 0.000 0.917 422 M CB 1.779 34.459 32.600 0.134 0.000 1.669 422 M HN 0.759 nan 8.290 nan 0.000 0.461 423 L N 7.045 128.311 121.223 0.070 0.000 2.307 423 L HA 0.785 5.125 4.340 -0.000 0.000 0.284 423 L C -1.227 175.683 176.870 0.067 0.000 1.023 423 L CA -0.382 54.470 54.840 0.020 0.000 0.810 423 L CB 1.429 43.470 42.059 -0.029 0.000 1.231 423 L HN 0.736 nan 8.230 nan 0.000 0.423 424 I N 1.320 121.926 120.570 0.060 0.000 2.892 424 I HA 0.634 4.804 4.170 -0.000 0.000 0.306 424 I C -1.170 174.980 176.117 0.054 0.000 1.078 424 I CA -0.749 60.583 61.300 0.053 0.000 1.032 424 I CB 2.076 40.080 38.000 0.007 0.000 1.229 424 I HN 0.748 nan 8.210 nan 0.000 0.435 425 Q N 3.246 123.026 119.800 -0.032 0.000 2.321 425 Q HA 0.376 4.716 4.340 -0.000 0.000 0.270 425 Q C -1.107 174.782 176.000 -0.185 0.000 1.032 425 Q CA -0.969 54.702 55.803 -0.221 0.000 0.784 425 Q CB 2.083 30.559 28.738 -0.436 0.000 1.264 425 Q HN 0.646 nan 8.270 nan 0.000 0.448 426 K N 3.304 123.586 120.400 -0.197 0.000 2.412 426 K HA 0.241 4.561 4.320 -0.000 0.000 0.281 426 K C -0.934 175.577 176.600 -0.148 0.000 1.027 426 K CA 0.198 56.392 56.287 -0.154 0.000 0.989 426 K CB 0.308 32.722 32.500 -0.143 0.000 0.935 426 K HN 0.546 nan 8.250 nan 0.000 0.475 427 L N 0.000 121.154 121.223 -0.114 0.000 2.949 427 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 427 L CA 0.000 54.782 54.840 -0.096 0.000 0.813 427 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502