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 2f2s_1_D DATA FIRST_RESID 40 DATA SEQUENCE SEVVIVSATR TPIGSFLGSL SLLPATKLGS IAIQGAIEKA GIPKEEVKEA DATA SEQUENCE YMGNVLQGGE GQAPTRQAVL GAGLPISTPC TTINKVXASG MKAIMMASQS DATA SEQUENCE LMCGHQDVMV AGGMESMSNV PYVMNRGSTP YGGVKLEDLI VKDGLTDVYN DATA SEQUENCE KIHMGSCAEN TAKKLNIARN EQDAYAINSY TRSKAAWEAG KFGNEVIPVT DATA SEQUENCE VTVXXXXXVV VKEDEEYKRV DFSKVPKLKT VFQKENGTVT AANASTLNDG DATA SEQUENCE AAALVLMTAD AAKRLNVTPL ARIVAFADAA VEPIDFPIAP VYAASMVLKD DATA SEQUENCE VGLKKEDIAM WEVNEAFSLV VLANIKMLEI DPQKVNINGG AVSLGHPIGM DATA SEQUENCE SGARIVGHLT HALKQGEYGL ASICNGGGGA SAMLIQK 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.594 174.600 -0.009 0.000 1.055 40 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 40 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 41 E N 0.784 120.980 120.200 -0.006 0.000 2.534 41 E HA 0.308 4.657 4.350 -0.001 0.000 0.264 41 E C -0.577 176.027 176.600 0.007 0.000 0.981 41 E CA 0.076 56.477 56.400 0.001 0.000 0.948 41 E CB 0.374 30.072 29.700 -0.004 0.000 0.934 41 E HN 0.452 nan 8.360 nan 0.000 0.459 42 V N 5.417 125.345 119.914 0.024 0.000 2.432 42 V HA 0.212 4.331 4.120 -0.001 0.000 0.275 42 V C 0.001 176.106 176.094 0.017 0.000 1.043 42 V CA -0.466 61.851 62.300 0.028 0.000 0.925 42 V CB 0.994 32.853 31.823 0.061 0.000 0.985 42 V HN 0.493 nan 8.190 nan 0.000 0.466 43 V N 3.760 123.675 119.914 0.001 0.000 2.555 43 V HA 0.639 4.758 4.120 -0.001 0.000 0.302 43 V C -0.372 175.711 176.094 -0.019 0.000 1.038 43 V CA -0.802 61.490 62.300 -0.013 0.000 0.887 43 V CB 1.695 33.505 31.823 -0.021 0.000 0.991 43 V HN 0.649 nan 8.190 nan 0.000 0.434 44 I N 4.515 125.067 120.570 -0.029 0.000 2.337 44 I HA 0.215 4.384 4.170 -0.001 0.000 0.291 44 I C 1.034 177.120 176.117 -0.052 0.000 1.046 44 I CA -0.180 61.096 61.300 -0.040 0.000 1.324 44 I CB 1.609 39.578 38.000 -0.052 0.000 1.409 44 I HN 0.541 nan 8.210 nan 0.000 0.494 45 V N 4.289 124.179 119.914 -0.040 0.000 2.599 45 V HA -0.013 4.106 4.120 -0.001 0.000 0.245 45 V C 0.837 176.908 176.094 -0.037 0.000 1.046 45 V CA 1.036 63.314 62.300 -0.037 0.000 1.065 45 V CB -0.036 31.773 31.823 -0.023 0.000 0.703 45 V HN 0.892 nan 8.190 nan 0.000 0.464 46 S N -1.026 114.658 115.700 -0.027 0.000 2.596 46 S HA 0.848 5.317 4.470 -0.001 0.000 0.270 46 S C -0.932 173.677 174.600 0.015 0.000 1.155 46 S CA -0.128 58.070 58.200 -0.004 0.000 0.827 46 S CB 2.430 65.650 63.200 0.033 0.000 1.130 46 S HN 0.733 nan 8.310 nan 0.000 0.467 47 A N 1.327 124.202 122.820 0.091 0.000 2.442 47 A HA 0.831 5.150 4.320 -0.001 0.000 0.284 47 A C -0.310 177.431 177.584 0.261 0.000 1.058 47 A CA -0.312 51.815 52.037 0.149 0.000 0.738 47 A CB 0.909 19.968 19.000 0.097 0.000 1.242 47 A HN 1.760 nan 8.150 nan 0.000 0.421 48 T N -0.233 114.410 114.554 0.149 0.000 2.883 48 T HA 0.905 5.254 4.350 -0.001 0.000 0.301 48 T C -0.556 174.198 174.700 0.091 0.000 1.158 48 T CA -0.893 61.275 62.100 0.113 0.000 1.007 48 T CB 1.822 70.739 68.868 0.083 0.000 1.186 48 T HN 1.377 nan 8.240 nan 0.000 0.499 49 R N -0.722 119.827 120.500 0.082 0.000 2.710 49 R HA 0.711 5.051 4.340 -0.001 0.000 0.270 49 R C -0.273 176.070 176.300 0.073 0.000 1.021 49 R CA -0.958 55.188 56.100 0.076 0.000 0.889 49 R CB 0.736 31.087 30.300 0.084 0.000 1.243 49 R HN 0.830 nan 8.270 nan 0.000 0.464 50 T N -0.687 113.905 114.554 0.064 0.000 2.748 50 T HA 0.327 4.677 4.350 -0.001 0.000 0.304 50 T C -1.972 172.774 174.700 0.078 0.000 1.041 50 T CA -1.189 60.949 62.100 0.063 0.000 1.033 50 T CB 0.379 69.276 68.868 0.048 0.000 0.995 50 T HN 0.422 nan 8.240 nan 0.000 0.536 51 P HA 0.254 nan 4.420 nan 0.000 0.270 51 P C -0.444 176.887 177.300 0.052 0.000 1.227 51 P CA -0.316 62.834 63.100 0.083 0.000 0.788 51 P CB 0.202 31.929 31.700 0.045 0.000 0.926 52 I N 0.622 121.220 120.570 0.047 0.000 2.315 52 I HA 0.362 4.532 4.170 -0.001 0.000 0.291 52 I C 1.149 177.278 176.117 0.021 0.000 1.006 52 I CA -0.146 61.177 61.300 0.039 0.000 1.265 52 I CB 0.901 38.928 38.000 0.045 0.000 1.387 52 I HN 0.307 nan 8.210 nan 0.000 0.475 53 G N 3.925 112.738 108.800 0.022 0.000 2.437 53 G HA2 0.451 4.411 3.960 -0.001 0.000 0.319 53 G HA3 0.451 4.411 3.960 -0.001 0.000 0.319 53 G C -0.370 174.553 174.900 0.038 0.000 1.158 53 G CA -0.360 44.747 45.100 0.012 0.000 0.899 53 G HN 0.563 nan 8.290 nan 0.000 0.502 54 S N -0.350 115.370 115.700 0.034 0.000 2.603 54 S HA 0.259 4.729 4.470 -0.001 0.000 0.268 54 S C -0.087 174.588 174.600 0.125 0.000 1.317 54 S CA -0.423 57.825 58.200 0.079 0.000 1.012 54 S CB 0.777 64.010 63.200 0.056 0.000 0.926 54 S HN 0.419 nan 8.310 nan 0.000 0.539 55 F N 2.607 122.557 119.950 0.000 0.000 2.612 55 F HA 0.034 4.560 4.527 -0.001 0.000 0.389 55 F C 1.109 176.908 175.800 -0.002 0.000 1.055 55 F CA -0.295 57.705 58.000 0.000 0.000 1.232 55 F CB -0.764 38.242 39.000 0.009 0.000 1.044 55 F HN 0.514 nan 8.300 nan 0.000 0.560 56 L N 4.197 125.151 121.223 -0.448 0.000 3.976 56 L HA -0.313 4.026 4.340 -0.001 0.000 0.418 56 L C 0.981 177.762 176.870 -0.149 0.000 1.177 56 L CA 0.519 55.149 54.840 -0.350 0.000 0.968 56 L CB -2.443 39.367 42.059 -0.416 0.000 1.933 56 L HN 0.805 nan 8.230 nan 0.000 0.976 57 G N -0.152 108.601 108.800 -0.080 0.000 2.849 57 G HA2 0.376 4.335 3.960 -0.001 0.000 0.174 57 G HA3 0.376 4.335 3.960 -0.001 0.000 0.174 57 G C 0.981 175.854 174.900 -0.044 0.000 1.370 57 G CA 0.379 45.452 45.100 -0.045 0.000 1.040 57 G HN 0.307 nan 8.290 nan 0.000 0.582 58 S N -0.931 114.747 115.700 -0.037 0.000 2.481 58 S HA 0.052 4.521 4.470 -0.001 0.000 0.231 58 S C 1.777 176.360 174.600 -0.028 0.000 0.996 58 S CA 0.741 58.919 58.200 -0.037 0.000 0.942 58 S CB -0.200 62.974 63.200 -0.044 0.000 0.768 58 S HN 0.282 nan 8.310 nan 0.000 0.520 59 L N 1.878 123.088 121.223 -0.021 0.000 2.693 59 L HA 0.255 4.595 4.340 -0.001 0.000 0.235 59 L C 2.152 179.012 176.870 -0.017 0.000 1.127 59 L CA 0.389 55.222 54.840 -0.012 0.000 0.914 59 L CB -0.069 41.990 42.059 0.001 0.000 1.193 59 L HN 0.394 nan 8.230 nan 0.000 0.502 60 S N -0.093 115.588 115.700 -0.033 0.000 2.469 60 S HA -0.100 4.370 4.470 -0.001 0.000 0.238 60 S C 1.681 176.256 174.600 -0.042 0.000 0.998 60 S CA 0.774 58.944 58.200 -0.049 0.000 0.957 60 S CB -0.353 62.789 63.200 -0.096 0.000 0.764 60 S HN 0.459 nan 8.310 nan 0.000 0.514 61 L N -0.127 121.076 121.223 -0.032 0.000 2.478 61 L HA 0.244 4.584 4.340 -0.001 0.000 0.223 61 L C -0.177 176.683 176.870 -0.016 0.000 1.140 61 L CA 0.111 54.935 54.840 -0.026 0.000 0.842 61 L CB -0.249 41.796 42.059 -0.023 0.000 0.953 61 L HN 0.239 nan 8.230 nan 0.000 0.452 62 L N 1.005 122.221 121.223 -0.012 0.000 2.275 62 L HA 0.343 4.682 4.340 -0.001 0.000 0.288 62 L C -1.998 174.871 176.870 -0.002 0.000 1.046 62 L CA -1.630 53.207 54.840 -0.004 0.000 0.805 62 L CB 0.394 42.453 42.059 0.001 0.000 1.193 62 L HN -0.241 nan 8.230 nan 0.000 0.426 63 P HA 0.012 nan 4.420 nan 0.000 0.269 63 P C 0.238 177.542 177.300 0.006 0.000 1.215 63 P CA -0.195 62.906 63.100 0.002 0.000 0.780 63 P CB 0.832 32.534 31.700 0.002 0.000 0.898 64 A N 2.773 125.598 122.820 0.007 0.000 1.940 64 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 64 A C 2.026 179.618 177.584 0.012 0.000 1.176 64 A CA 2.621 54.664 52.037 0.010 0.000 0.631 64 A CB -2.037 16.968 19.000 0.007 0.000 0.814 64 A HN 0.674 nan 8.150 nan 0.000 0.446 65 T N -2.261 112.299 114.554 0.010 0.000 2.881 65 T HA -0.134 4.215 4.350 -0.001 0.000 0.270 65 T C 1.794 176.502 174.700 0.014 0.000 1.068 65 T CA 1.707 63.815 62.100 0.012 0.000 1.131 65 T CB -0.141 68.734 68.868 0.010 0.000 0.871 65 T HN 0.380 nan 8.240 nan 0.000 0.479 66 K N 1.294 121.702 120.400 0.012 0.000 2.044 66 K HA 0.249 4.568 4.320 -0.001 0.000 0.204 66 K C 2.208 178.818 176.600 0.016 0.000 1.049 66 K CA 0.824 57.118 56.287 0.012 0.000 0.945 66 K CB -0.803 31.702 32.500 0.009 0.000 0.724 66 K HN 0.409 nan 8.250 nan 0.000 0.440 67 L N -0.111 121.122 121.223 0.017 0.000 2.013 67 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 67 L C 2.421 179.306 176.870 0.025 0.000 1.073 67 L CA 1.698 56.550 54.840 0.021 0.000 0.753 67 L CB -1.209 40.863 42.059 0.022 0.000 0.890 67 L HN 0.466 nan 8.230 nan 0.000 0.432 68 G N -0.566 108.248 108.800 0.024 0.000 2.476 68 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.218 68 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.218 68 G C 1.716 176.631 174.900 0.025 0.000 1.164 68 G CA 1.145 46.260 45.100 0.026 0.000 0.768 68 G HN 0.392 nan 8.290 nan 0.000 0.560 69 S N 0.533 116.246 115.700 0.021 0.000 2.370 69 S HA -0.077 4.392 4.470 -0.001 0.000 0.226 69 S C 2.282 176.895 174.600 0.021 0.000 1.033 69 S CA 1.119 59.331 58.200 0.020 0.000 1.011 69 S CB -0.249 62.961 63.200 0.016 0.000 0.852 69 S HN 0.396 nan 8.310 nan 0.000 0.457 70 I N 1.505 122.088 120.570 0.023 0.000 2.226 70 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 70 I C 2.658 178.794 176.117 0.031 0.000 1.100 70 I CA 1.203 62.519 61.300 0.025 0.000 1.374 70 I CB -0.424 37.591 38.000 0.026 0.000 1.057 70 I HN 0.286 nan 8.210 nan 0.000 0.413 71 A N 0.802 123.643 122.820 0.034 0.000 1.929 71 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 71 A C 2.275 179.881 177.584 0.037 0.000 1.176 71 A CA 1.066 53.127 52.037 0.040 0.000 0.628 71 A CB -0.664 18.363 19.000 0.045 0.000 0.816 71 A HN 0.342 nan 8.150 nan 0.000 0.444 72 I N -0.169 120.419 120.570 0.030 0.000 2.163 72 I HA -0.352 3.817 4.170 -0.001 0.000 0.243 72 I C 2.814 178.945 176.117 0.023 0.000 1.085 72 I CA 1.665 62.980 61.300 0.025 0.000 1.347 72 I CB -0.532 37.481 38.000 0.020 0.000 1.044 72 I HN 0.446 nan 8.210 nan 0.000 0.408 73 Q N 0.518 120.332 119.800 0.023 0.000 2.050 73 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 73 Q C 2.403 178.417 176.000 0.024 0.000 0.980 73 Q CA 1.763 57.579 55.803 0.021 0.000 0.840 73 Q CB -0.543 28.206 28.738 0.019 0.000 0.898 73 Q HN 0.658 nan 8.270 nan 0.000 0.424 74 G N 0.899 109.717 108.800 0.030 0.000 2.422 74 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.218 74 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.218 74 G C 1.539 176.462 174.900 0.038 0.000 1.146 74 G CA 0.925 46.046 45.100 0.034 0.000 0.769 74 G HN 0.412 nan 8.290 nan 0.000 0.547 75 A N 0.649 123.493 122.820 0.039 0.000 1.873 75 A HA 0.083 4.402 4.320 -0.001 0.000 0.215 75 A C 2.375 179.976 177.584 0.029 0.000 1.186 75 A CA 1.257 53.319 52.037 0.041 0.000 0.616 75 A CB -0.342 18.681 19.000 0.039 0.000 0.823 75 A HN 0.339 nan 8.150 nan 0.000 0.442 76 I N -0.577 120.006 120.570 0.021 0.000 2.252 76 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 76 I C 2.466 178.593 176.117 0.016 0.000 1.102 76 I CA 1.699 63.008 61.300 0.014 0.000 1.385 76 I CB -0.190 37.816 38.000 0.010 0.000 1.064 76 I HN 0.549 nan 8.210 nan 0.000 0.414 77 E N 1.058 121.270 120.200 0.019 0.000 2.038 77 E HA -0.271 4.078 4.350 -0.001 0.000 0.195 77 E C 2.044 178.657 176.600 0.023 0.000 1.000 77 E CA 1.411 57.822 56.400 0.020 0.000 0.803 77 E CB 0.111 29.824 29.700 0.022 0.000 0.750 77 E HN 0.147 nan 8.360 nan 0.000 0.448 78 K N -0.067 120.352 120.400 0.031 0.000 2.280 78 K HA -0.082 4.238 4.320 -0.001 0.000 0.202 78 K C 1.840 178.458 176.600 0.030 0.000 1.047 78 K CA 0.991 57.301 56.287 0.038 0.000 0.942 78 K CB -0.211 32.325 32.500 0.061 0.000 0.739 78 K HN 0.257 nan 8.250 nan 0.000 0.457 79 A N 0.226 123.059 122.820 0.021 0.000 2.067 79 A HA 0.139 4.458 4.320 -0.001 0.000 0.217 79 A C 1.416 179.004 177.584 0.006 0.000 1.156 79 A CA 1.132 53.175 52.037 0.010 0.000 0.683 79 A CB -0.345 18.658 19.000 0.005 0.000 0.808 79 A HN 0.351 nan 8.150 nan 0.000 0.455 80 G N -0.244 108.561 108.800 0.008 0.000 2.221 80 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.265 80 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.265 80 G C 0.165 175.067 174.900 0.002 0.000 1.041 80 G CA 0.520 45.623 45.100 0.006 0.000 0.807 80 G HN 1.349 nan 8.290 nan 0.000 0.502 81 I N -2.291 118.281 120.570 0.002 0.000 2.797 81 I HA 0.776 4.945 4.170 -0.001 0.000 0.307 81 I C -2.348 173.769 176.117 0.001 0.000 1.033 81 I CA -2.941 58.359 61.300 -0.000 0.000 1.071 81 I CB 1.410 39.408 38.000 -0.003 0.000 1.255 81 I HN -0.133 nan 8.210 nan 0.000 0.445 82 P HA 0.161 nan 4.420 nan 0.000 0.264 82 P C 0.455 177.755 177.300 -0.000 0.000 1.193 82 P CA 0.010 63.111 63.100 0.000 0.000 0.763 82 P CB 0.594 32.294 31.700 -0.000 0.000 0.810 83 K N 2.197 122.598 120.400 0.001 0.000 2.127 83 K HA -0.264 4.056 4.320 -0.001 0.000 0.208 83 K C 1.345 177.945 176.600 -0.001 0.000 1.047 83 K CA 1.786 58.074 56.287 0.001 0.000 0.927 83 K CB -0.004 32.498 32.500 0.003 0.000 0.716 83 K HN 0.465 nan 8.250 nan 0.000 0.450 84 E N 0.311 120.510 120.200 -0.001 0.000 2.209 84 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 84 E C 1.709 178.307 176.600 -0.004 0.000 0.993 84 E CA 0.954 57.353 56.400 -0.002 0.000 0.819 84 E CB 0.059 29.759 29.700 -0.001 0.000 0.745 84 E HN 0.227 nan 8.360 nan 0.000 0.477 85 E N 0.189 120.386 120.200 -0.005 0.000 2.268 85 E HA -0.055 4.295 4.350 -0.001 0.000 0.195 85 E C 0.083 176.675 176.600 -0.012 0.000 0.995 85 E CA 0.289 56.685 56.400 -0.008 0.000 0.836 85 E CB 0.108 29.804 29.700 -0.007 0.000 0.763 85 E HN 0.072 nan 8.360 nan 0.000 0.491 86 V N 3.372 123.278 119.914 -0.014 0.000 2.446 86 V HA -0.027 4.092 4.120 -0.001 0.000 0.276 86 V C 1.277 177.356 176.094 -0.024 0.000 1.030 86 V CA 0.258 62.544 62.300 -0.022 0.000 1.033 86 V CB 0.918 32.729 31.823 -0.020 0.000 0.993 86 V HN 0.025 nan 8.190 nan 0.000 0.477 87 K N 3.376 123.756 120.400 -0.034 0.000 2.284 87 K HA 0.248 4.568 4.320 -0.001 0.000 0.198 87 K C 0.577 177.153 176.600 -0.041 0.000 1.048 87 K CA 0.368 56.637 56.287 -0.030 0.000 0.987 87 K CB 0.750 33.236 32.500 -0.023 0.000 0.800 87 K HN 0.778 nan 8.250 nan 0.000 0.486 88 E N -0.916 119.238 120.200 -0.076 0.000 2.412 88 E HA 0.589 4.938 4.350 -0.001 0.000 0.279 88 E C -1.956 174.554 176.600 -0.151 0.000 0.984 88 E CA -0.720 55.616 56.400 -0.107 0.000 0.788 88 E CB 2.139 31.747 29.700 -0.154 0.000 1.277 88 E HN 0.022 nan 8.360 nan 0.000 0.455 89 A N 2.179 124.929 122.820 -0.116 0.000 2.398 89 A HA 0.644 4.963 4.320 -0.001 0.000 0.301 89 A C -2.025 175.613 177.584 0.089 0.000 1.041 89 A CA -0.522 51.473 52.037 -0.070 0.000 0.711 89 A CB 0.845 19.845 19.000 0.001 0.000 1.240 89 A HN 0.430 nan 8.150 nan 0.000 0.420 90 Y N 2.199 122.497 120.300 -0.002 0.000 2.328 90 Y HA 0.653 5.203 4.550 -0.001 0.000 0.336 90 Y C -0.078 175.818 175.900 -0.007 0.000 0.960 90 Y CA -1.842 56.254 58.100 -0.007 0.000 1.134 90 Y CB 1.818 40.269 38.460 -0.015 0.000 1.166 90 Y HN 0.518 nan 8.280 nan 0.000 0.464 91 M N 2.542 122.231 119.600 0.147 0.000 2.253 91 M HA 0.431 4.910 4.480 -0.001 0.000 0.314 91 M C 0.432 176.758 176.300 0.043 0.000 1.019 91 M CA -0.830 54.517 55.300 0.078 0.000 0.932 91 M CB 1.844 34.477 32.600 0.056 0.000 1.606 91 M HN 0.771 nan 8.290 nan 0.000 0.430 92 G N 2.417 111.236 108.800 0.032 0.000 2.442 92 G HA2 0.362 4.322 3.960 -0.001 0.000 0.249 92 G HA3 0.362 4.322 3.960 -0.001 0.000 0.249 92 G C -0.315 174.589 174.900 0.005 0.000 1.263 92 G CA -0.022 45.084 45.100 0.010 0.000 0.846 92 G HN 0.715 nan 8.290 nan 0.000 0.555 93 N N 1.380 120.075 118.700 -0.008 0.000 2.839 93 N HA 0.083 4.823 4.740 -0.001 0.000 0.258 93 N C 0.289 175.784 175.510 -0.025 0.000 1.150 93 N CA -0.599 52.444 53.050 -0.012 0.000 0.957 93 N CB 1.534 40.018 38.487 -0.005 0.000 1.560 93 N HN 0.085 nan 8.380 nan 0.000 0.588 94 V N 2.610 122.502 119.914 -0.036 0.000 2.500 94 V HA 0.221 4.340 4.120 -0.001 0.000 0.243 94 V C 0.789 176.853 176.094 -0.050 0.000 1.039 94 V CA 0.980 63.251 62.300 -0.049 0.000 1.053 94 V CB -0.140 31.641 31.823 -0.069 0.000 0.695 94 V HN 0.582 nan 8.190 nan 0.000 0.463 95 L N 0.790 121.984 121.223 -0.049 0.000 2.371 95 L HA 0.351 4.690 4.340 -0.001 0.000 0.262 95 L C 0.871 177.720 176.870 -0.034 0.000 1.054 95 L CA 0.126 54.937 54.840 -0.049 0.000 0.924 95 L CB 1.025 43.050 42.059 -0.058 0.000 1.295 95 L HN 0.193 nan 8.230 nan 0.000 0.441 96 Q N 1.465 121.247 119.800 -0.030 0.000 2.402 96 Q HA 0.121 4.461 4.340 -0.001 0.000 0.206 96 Q C 1.299 177.289 176.000 -0.017 0.000 0.919 96 Q CA -0.019 55.772 55.803 -0.020 0.000 0.923 96 Q CB 0.546 29.273 28.738 -0.018 0.000 1.048 96 Q HN 0.753 nan 8.270 nan 0.000 0.515 97 G N 0.016 108.804 108.800 -0.021 0.000 2.272 97 G HA2 0.257 4.216 3.960 -0.001 0.000 0.247 97 G HA3 0.257 4.216 3.960 -0.001 0.000 0.247 97 G C 0.885 175.778 174.900 -0.012 0.000 1.272 97 G CA 0.304 45.394 45.100 -0.016 0.000 0.921 97 G HN 0.358 nan 8.290 nan 0.000 0.495 98 G N 1.826 110.623 108.800 -0.005 0.000 2.184 98 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.264 98 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.264 98 G C 0.921 175.821 174.900 -0.001 0.000 0.975 98 G CA 0.684 45.783 45.100 -0.001 0.000 0.642 98 G HN 0.697 nan 8.290 nan 0.000 0.536 99 E N 0.553 120.751 120.200 -0.003 0.000 2.482 99 E HA 0.369 4.719 4.350 -0.001 0.000 0.196 99 E C 1.555 178.156 176.600 0.001 0.000 1.047 99 E CA 0.416 56.815 56.400 -0.001 0.000 0.869 99 E CB -0.009 29.690 29.700 -0.002 0.000 0.836 99 E HN 1.578 nan 8.360 nan 0.000 0.520 100 G N 1.768 110.569 108.800 0.001 0.000 2.756 100 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.678 100 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.678 100 G C -0.602 174.300 174.900 0.003 0.000 1.349 100 G CA -0.582 44.519 45.100 0.003 0.000 0.847 100 G HN 0.217 nan 8.290 nan 0.000 0.548 101 Q N 0.216 120.019 119.800 0.004 0.000 2.300 101 Q HA 0.456 4.796 4.340 -0.001 0.000 0.280 101 Q C 1.044 177.048 176.000 0.006 0.000 1.033 101 Q CA 0.848 56.654 55.803 0.004 0.000 0.903 101 Q CB 0.204 28.944 28.738 0.005 0.000 1.195 101 Q HN 2.496 nan 8.270 nan 0.000 0.386 102 A N 4.791 127.615 122.820 0.005 0.000 2.136 102 A HA -0.129 4.190 4.320 -0.001 0.000 0.274 102 A C -1.978 175.613 177.584 0.011 0.000 1.388 102 A CA 0.163 52.205 52.037 0.009 0.000 0.741 102 A CB -1.192 17.815 19.000 0.012 0.000 1.173 102 A HN 0.827 nan 8.150 nan 0.000 0.329 103 P HA -0.156 nan 4.420 nan 0.000 0.216 103 P C 1.754 179.065 177.300 0.018 0.000 1.150 103 P CA 2.027 65.134 63.100 0.011 0.000 0.843 103 P CB 0.003 31.707 31.700 0.007 0.000 0.787 104 T N -0.904 113.664 114.554 0.024 0.000 2.821 104 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 104 T C 1.903 176.623 174.700 0.033 0.000 1.046 104 T CA 1.284 63.406 62.100 0.036 0.000 1.139 104 T CB -0.447 68.454 68.868 0.055 0.000 0.871 104 T HN 0.016 nan 8.240 nan 0.000 0.454 105 R N 1.462 121.980 120.500 0.030 0.000 2.083 105 R HA -0.070 4.269 4.340 -0.001 0.000 0.237 105 R C 2.428 178.740 176.300 0.019 0.000 1.137 105 R CA 1.627 57.742 56.100 0.025 0.000 0.951 105 R CB -0.474 29.840 30.300 0.022 0.000 0.851 105 R HN 0.484 nan 8.270 nan 0.000 0.434 106 Q N -0.571 119.239 119.800 0.017 0.000 2.061 106 Q HA -0.175 4.165 4.340 -0.001 0.000 0.204 106 Q C 2.156 178.165 176.000 0.015 0.000 0.984 106 Q CA 1.848 57.659 55.803 0.014 0.000 0.846 106 Q CB -0.324 28.421 28.738 0.012 0.000 0.902 106 Q HN 0.484 nan 8.270 nan 0.000 0.421 107 A N 0.461 123.291 122.820 0.018 0.000 1.908 107 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 107 A C 2.363 179.958 177.584 0.018 0.000 1.181 107 A CA 1.578 53.626 52.037 0.019 0.000 0.627 107 A CB -0.717 18.297 19.000 0.023 0.000 0.818 107 A HN 0.218 nan 8.150 nan 0.000 0.445 108 V N -0.473 119.453 119.914 0.019 0.000 2.283 108 V HA -0.170 3.950 4.120 -0.001 0.000 0.243 108 V C 2.441 178.543 176.094 0.013 0.000 1.039 108 V CA 1.650 63.960 62.300 0.016 0.000 1.016 108 V CB -0.668 31.166 31.823 0.018 0.000 0.650 108 V HN 0.455 nan 8.190 nan 0.000 0.449 109 L N 1.026 122.257 121.223 0.013 0.000 2.156 109 L HA 0.045 4.385 4.340 -0.001 0.000 0.208 109 L C 2.453 179.329 176.870 0.010 0.000 1.095 109 L CA 2.099 56.946 54.840 0.011 0.000 0.770 109 L CB -1.698 40.367 42.059 0.011 0.000 0.914 109 L HN 0.383 nan 8.230 nan 0.000 0.439 110 G N -1.587 107.219 108.800 0.011 0.000 2.650 110 G HA2 0.003 3.962 3.960 -0.001 0.000 0.214 110 G HA3 0.003 3.962 3.960 -0.001 0.000 0.214 110 G C 1.410 176.317 174.900 0.011 0.000 1.136 110 G CA 0.624 45.731 45.100 0.011 0.000 0.789 110 G HN 0.441 nan 8.290 nan 0.000 0.536 111 A N -0.474 122.354 122.820 0.012 0.000 2.275 111 A HA 0.500 4.820 4.320 -0.001 0.000 0.212 111 A C 1.941 179.532 177.584 0.010 0.000 1.201 111 A CA 1.137 53.182 52.037 0.012 0.000 0.843 111 A CB -0.247 18.762 19.000 0.014 0.000 0.873 111 A HN 1.411 nan 8.150 nan 0.000 0.492 112 G N -1.351 107.454 108.800 0.009 0.000 2.143 112 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.249 112 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.249 112 G C -0.016 174.888 174.900 0.007 0.000 0.981 112 G CA 0.281 45.385 45.100 0.008 0.000 0.665 112 G HN 0.346 nan 8.290 nan 0.000 0.528 113 L N 1.280 122.507 121.223 0.007 0.000 2.464 113 L HA 0.480 4.819 4.340 -0.001 0.000 0.264 113 L C -1.414 175.459 176.870 0.004 0.000 1.199 113 L CA -1.500 53.343 54.840 0.005 0.000 0.818 113 L CB 0.042 42.103 42.059 0.004 0.000 1.102 113 L HN -0.064 nan 8.230 nan 0.000 0.473 114 P HA 0.113 nan 4.420 nan 0.000 0.268 114 P C 0.976 178.279 177.300 0.005 0.000 1.205 114 P CA -0.188 62.913 63.100 0.003 0.000 0.771 114 P CB 0.291 31.992 31.700 0.002 0.000 0.858 115 I N 0.783 121.356 120.570 0.005 0.000 2.290 115 I HA -0.332 3.837 4.170 -0.001 0.000 0.253 115 I C 1.525 177.647 176.117 0.007 0.000 1.112 115 I CA 2.313 63.617 61.300 0.007 0.000 1.377 115 I CB -1.388 36.615 38.000 0.006 0.000 1.060 115 I HN 0.263 nan 8.210 nan 0.000 0.428 116 S N -0.896 114.807 115.700 0.006 0.000 2.593 116 S HA 0.097 4.566 4.470 -0.001 0.000 0.217 116 S C 0.886 175.490 174.600 0.006 0.000 0.966 116 S CA -0.189 58.015 58.200 0.006 0.000 0.914 116 S CB -0.893 62.309 63.200 0.004 0.000 0.776 116 S HN 0.425 nan 8.310 nan 0.000 0.523 117 T N 5.385 119.942 114.554 0.005 0.000 2.751 117 T HA 0.299 4.648 4.350 -0.001 0.000 0.290 117 T C -2.522 172.187 174.700 0.014 0.000 0.919 117 T CA -0.823 61.279 62.100 0.004 0.000 1.136 117 T CB 0.404 69.273 68.868 0.001 0.000 0.875 117 T HN 0.244 nan 8.240 nan 0.000 0.532 118 P HA 0.362 nan 4.420 nan 0.000 0.272 118 P C -0.772 176.564 177.300 0.061 0.000 1.223 118 P CA -0.525 62.599 63.100 0.041 0.000 0.784 118 P CB 0.495 32.225 31.700 0.049 0.000 0.923 119 C N 1.127 120.478 119.300 0.085 0.000 2.686 119 C HA 0.657 5.116 4.460 -0.001 0.000 0.318 119 C C -0.499 174.565 174.990 0.124 0.000 1.160 119 C CA -0.119 58.963 59.018 0.107 0.000 1.396 119 C CB 1.726 29.504 27.740 0.063 0.000 1.924 119 C HN 0.509 nan 8.230 nan 0.000 0.471 120 T N 1.837 116.494 114.554 0.172 0.000 2.952 120 T HA 0.515 4.865 4.350 -0.001 0.000 0.305 120 T C -0.615 174.101 174.700 0.027 0.000 1.064 120 T CA -0.309 61.829 62.100 0.064 0.000 1.008 120 T CB 1.821 70.667 68.868 -0.036 0.000 1.078 120 T HN 0.619 nan 8.240 nan 0.000 0.459 121 T N 3.899 118.444 114.554 -0.015 0.000 2.749 121 T HA 0.513 4.862 4.350 -0.001 0.000 0.287 121 T C -0.105 174.561 174.700 -0.057 0.000 0.970 121 T CA -0.654 61.436 62.100 -0.018 0.000 0.980 121 T CB 0.290 69.154 68.868 -0.007 0.000 0.924 121 T HN 0.296 nan 8.240 nan 0.000 0.456 122 I N 3.888 124.423 120.570 -0.059 0.000 2.392 122 I HA 0.427 4.597 4.170 -0.001 0.000 0.295 122 I C 0.248 176.336 176.117 -0.049 0.000 0.985 122 I CA -1.048 60.205 61.300 -0.080 0.000 1.221 122 I CB 1.337 39.279 38.000 -0.098 0.000 1.366 122 I HN 0.543 nan 8.210 nan 0.000 0.467 123 N N 5.384 124.055 118.700 -0.049 0.000 2.540 123 N HA 0.243 4.982 4.740 -0.001 0.000 0.275 123 N C -0.664 174.825 175.510 -0.034 0.000 1.053 123 N CA -0.323 52.704 53.050 -0.038 0.000 0.876 123 N CB 1.226 39.690 38.487 -0.037 0.000 1.284 123 N HN 0.589 nan 8.380 nan 0.000 0.518 124 K N 4.298 124.682 120.400 -0.028 0.000 3.239 124 K HA 0.238 4.557 4.320 -0.001 0.000 0.204 124 K C -0.488 176.099 176.600 -0.021 0.000 1.126 124 K CA -0.459 55.816 56.287 -0.019 0.000 0.948 124 K CB -0.047 32.446 32.500 -0.011 0.000 0.818 124 K HN 0.396 nan 8.250 nan 0.000 0.480 128 S N 0.547 116.253 115.700 0.010 0.000 2.393 128 S HA -0.225 4.245 4.470 -0.001 0.000 0.234 128 S C 2.034 176.637 174.600 0.005 0.000 1.064 128 S CA 2.438 60.637 58.200 -0.002 0.000 1.088 128 S CB -0.556 62.640 63.200 -0.007 0.000 0.939 128 S HN 1.135 nan 8.310 nan 0.000 0.448 129 G N 0.530 109.343 108.800 0.021 0.000 2.422 129 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.218 129 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.218 129 G C 1.372 176.282 174.900 0.017 0.000 1.146 129 G CA 0.988 46.105 45.100 0.028 0.000 0.769 129 G HN 0.463 nan 8.290 nan 0.000 0.547 130 M N -0.374 119.234 119.600 0.013 0.000 2.156 130 M HA 0.103 4.582 4.480 -0.001 0.000 0.264 130 M C 2.490 178.758 176.300 -0.053 0.000 1.067 130 M CA 1.525 56.820 55.300 -0.010 0.000 1.131 130 M CB 0.035 32.642 32.600 0.012 0.000 1.368 130 M HN 0.154 nan 8.290 nan 0.000 0.416 131 K N 0.856 121.232 120.400 -0.040 0.000 2.147 131 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 131 K C 1.661 178.221 176.600 -0.067 0.000 1.049 131 K CA 1.754 58.002 56.287 -0.066 0.000 0.936 131 K CB -0.600 31.875 32.500 -0.042 0.000 0.722 131 K HN 0.421 nan 8.250 nan 0.000 0.446 132 A N 0.675 123.482 122.820 -0.021 0.000 1.877 132 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 132 A C 2.227 179.855 177.584 0.072 0.000 1.186 132 A CA 1.834 53.902 52.037 0.051 0.000 0.620 132 A CB -0.703 18.345 19.000 0.080 0.000 0.822 132 A HN 0.329 nan 8.150 nan 0.000 0.443 133 I N -0.725 119.836 120.570 -0.015 0.000 2.163 133 I HA -0.351 3.818 4.170 -0.001 0.000 0.243 133 I C 2.745 178.737 176.117 -0.208 0.000 1.085 133 I CA 1.855 63.111 61.300 -0.072 0.000 1.347 133 I CB -0.480 37.477 38.000 -0.071 0.000 1.044 133 I HN 0.337 nan 8.210 nan 0.000 0.408 134 M N -0.255 119.113 119.600 -0.387 0.000 2.073 134 M HA -0.285 4.194 4.480 -0.001 0.000 0.258 134 M C 2.490 178.533 176.300 -0.428 0.000 1.070 134 M CA 2.153 56.937 55.300 -0.859 0.000 1.103 134 M CB -0.471 31.611 32.600 -0.864 0.000 1.321 134 M HN 0.192 nan 8.290 nan 0.000 0.405 135 M N -0.380 119.144 119.600 -0.125 0.000 2.159 135 M HA -0.152 4.327 4.480 -0.001 0.000 0.263 135 M C 2.369 178.834 176.300 0.276 0.000 1.063 135 M CA 1.676 57.028 55.300 0.087 0.000 1.110 135 M CB -0.419 32.206 32.600 0.042 0.000 1.374 135 M HN 0.407 nan 8.290 nan 0.000 0.411 136 A N -0.741 122.218 122.820 0.232 0.000 1.898 136 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 136 A C 2.233 179.815 177.584 -0.003 0.000 1.181 136 A CA 1.937 53.971 52.037 -0.004 0.000 0.620 136 A CB -0.816 18.105 19.000 -0.131 0.000 0.819 136 A HN 0.413 nan 8.150 nan 0.000 0.442 137 S N -0.142 115.554 115.700 -0.007 0.000 2.374 137 S HA -0.265 4.205 4.470 -0.001 0.000 0.227 137 S C 2.122 176.805 174.600 0.139 0.000 1.037 137 S CA 1.819 60.059 58.200 0.066 0.000 1.024 137 S CB -0.367 62.902 63.200 0.114 0.000 0.861 137 S HN 0.701 nan 8.310 nan 0.000 0.456 138 Q N 0.394 120.295 119.800 0.168 0.000 2.050 138 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 138 Q C 2.502 178.551 176.000 0.082 0.000 0.980 138 Q CA 1.518 57.426 55.803 0.175 0.000 0.840 138 Q CB -0.353 28.506 28.738 0.202 0.000 0.898 138 Q HN 0.503 nan 8.270 nan 0.000 0.424 139 S N 0.353 116.110 115.700 0.095 0.000 2.383 139 S HA -0.135 4.334 4.470 -0.001 0.000 0.229 139 S C 1.870 176.452 174.600 -0.031 0.000 1.030 139 S CA 0.885 59.122 58.200 0.063 0.000 1.002 139 S CB -0.158 63.105 63.200 0.105 0.000 0.829 139 S HN 0.264 nan 8.310 nan 0.000 0.467 140 L N 0.463 121.675 121.223 -0.019 0.000 1.988 140 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 140 L C 2.778 179.619 176.870 -0.047 0.000 1.071 140 L CA 1.649 56.471 54.840 -0.031 0.000 0.744 140 L CB -0.514 41.536 42.059 -0.015 0.000 0.893 140 L HN 0.361 nan 8.230 nan 0.000 0.433 141 M N -1.096 118.490 119.600 -0.023 0.000 2.108 141 M HA -0.328 4.152 4.480 -0.001 0.000 0.257 141 M C 2.402 178.643 176.300 -0.098 0.000 1.071 141 M CA 1.663 56.944 55.300 -0.032 0.000 1.093 141 M CB -0.749 31.857 32.600 0.011 0.000 1.345 141 M HN 0.403 nan 8.290 nan 0.000 0.403 142 C N -0.105 119.080 119.300 -0.192 0.000 2.437 142 C HA 0.043 4.503 4.460 -0.001 0.000 0.283 142 C C 1.917 176.658 174.990 -0.415 0.000 1.424 142 C CA 0.969 59.750 59.018 -0.395 0.000 1.782 142 C CB -1.426 25.826 27.740 -0.813 0.000 1.833 142 C HN 0.892 nan 8.230 nan 0.000 0.532 143 G N -0.704 107.944 108.800 -0.253 0.000 2.157 143 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.248 143 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.248 143 G C 0.333 175.225 174.900 -0.013 0.000 0.979 143 G CA 0.682 45.715 45.100 -0.111 0.000 0.650 143 G HN 0.718 nan 8.290 nan 0.000 0.529 144 H N -0.535 118.543 119.070 0.015 0.000 2.502 144 H HA 0.220 4.776 4.556 -0.001 0.000 0.283 144 H C 1.320 176.648 175.328 0.000 0.000 1.015 144 H CA 1.053 57.109 56.048 0.013 0.000 1.298 144 H CB 0.260 30.037 29.762 0.025 0.000 1.411 144 H HN 0.351 nan 8.280 nan 0.000 0.556 145 Q N 0.236 120.081 119.800 0.075 0.000 2.495 145 Q HA 0.071 4.410 4.340 -0.001 0.000 0.287 145 Q C -0.147 175.851 176.000 -0.003 0.000 1.078 145 Q CA -0.342 55.475 55.803 0.022 0.000 0.793 145 Q CB 2.069 30.797 28.738 -0.015 0.000 1.459 145 Q HN 0.341 nan 8.270 nan 0.000 0.422 146 D N -1.371 119.023 120.400 -0.010 0.000 2.455 146 D HA 0.098 4.737 4.640 -0.001 0.000 0.228 146 D C 0.148 176.434 176.300 -0.024 0.000 1.070 146 D CA 0.345 54.336 54.000 -0.015 0.000 0.881 146 D CB 0.824 41.618 40.800 -0.009 0.000 1.087 146 D HN 0.133 nan 8.370 nan 0.000 0.498 147 V N 1.262 121.157 119.914 -0.030 0.000 2.569 147 V HA 0.449 4.568 4.120 -0.001 0.000 0.301 147 V C -0.582 175.478 176.094 -0.057 0.000 1.044 147 V CA -0.521 61.757 62.300 -0.037 0.000 0.874 147 V CB 1.756 33.563 31.823 -0.026 0.000 1.002 147 V HN 0.080 nan 8.190 nan 0.000 0.424 148 M N 3.936 123.493 119.600 -0.073 0.000 2.644 148 M HA 0.668 5.147 4.480 -0.001 0.000 0.304 148 M C -1.014 175.235 176.300 -0.084 0.000 1.215 148 M CA -0.957 54.277 55.300 -0.110 0.000 0.871 148 M CB 2.714 35.202 32.600 -0.187 0.000 1.740 148 M HN 0.460 nan 8.290 nan 0.000 0.464 149 V N 1.593 121.456 119.914 -0.086 0.000 2.547 149 V HA 0.968 5.088 4.120 -0.001 0.000 0.299 149 V C -1.132 174.930 176.094 -0.054 0.000 1.040 149 V CA -0.173 62.096 62.300 -0.051 0.000 0.913 149 V CB 1.470 33.281 31.823 -0.021 0.000 0.992 149 V HN 0.949 nan 8.190 nan 0.000 0.449 150 A N 4.041 126.850 122.820 -0.018 0.000 2.520 150 A HA 1.025 5.344 4.320 -0.001 0.000 0.298 150 A C -0.042 177.560 177.584 0.031 0.000 1.051 150 A CA 0.162 52.209 52.037 0.017 0.000 0.690 150 A CB 1.748 20.750 19.000 0.004 0.000 1.281 150 A HN 2.032 nan 8.150 nan 0.000 0.402 151 G N -0.421 108.408 108.800 0.048 0.000 2.552 151 G HA2 0.738 4.698 3.960 -0.001 0.000 0.137 151 G HA3 0.738 4.698 3.960 -0.001 0.000 0.137 151 G C -0.188 174.739 174.900 0.045 0.000 1.135 151 G CA 0.435 45.560 45.100 0.043 0.000 1.047 151 G HN 2.214 nan 8.290 nan 0.000 0.501 152 G N -0.553 108.273 108.800 0.043 0.000 2.632 152 G HA2 0.711 4.670 3.960 -0.001 0.000 0.292 152 G HA3 0.711 4.670 3.960 -0.001 0.000 0.292 152 G C -0.825 174.097 174.900 0.036 0.000 1.465 152 G CA 0.136 45.259 45.100 0.038 0.000 0.824 152 G HN 1.551 nan 8.290 nan 0.000 0.509 153 M N -0.209 119.407 119.600 0.027 0.000 2.421 153 M HA 0.924 5.404 4.480 -0.001 0.000 0.287 153 M C -1.759 174.549 176.300 0.013 0.000 1.183 153 M CA -0.957 54.357 55.300 0.024 0.000 0.916 153 M CB 2.804 35.418 32.600 0.023 0.000 1.701 153 M HN 0.467 nan 8.290 nan 0.000 0.470 154 E N 0.888 121.096 120.200 0.014 0.000 2.354 154 E HA 0.500 4.850 4.350 -0.001 0.000 0.283 154 E C -1.923 174.685 176.600 0.013 0.000 0.938 154 E CA -0.190 56.211 56.400 0.003 0.000 0.777 154 E CB 2.510 32.201 29.700 -0.015 0.000 1.222 154 E HN 0.727 nan 8.360 nan 0.000 0.423 155 S N 4.897 120.605 115.700 0.013 0.000 2.542 155 S HA 0.280 4.749 4.470 -0.001 0.000 0.245 155 S C 0.619 175.245 174.600 0.042 0.000 1.325 155 S CA -0.386 57.830 58.200 0.027 0.000 1.176 155 S CB 0.096 63.305 63.200 0.016 0.000 1.045 155 S HN 0.706 nan 8.310 nan 0.000 0.481 156 M N 2.002 121.647 119.600 0.075 0.000 2.296 156 M HA -0.049 4.430 4.480 -0.001 0.000 0.265 156 M C 2.162 178.627 176.300 0.275 0.000 1.064 156 M CA 1.091 56.468 55.300 0.129 0.000 1.109 156 M CB -0.357 32.290 32.600 0.079 0.000 1.396 156 M HN 0.576 nan 8.290 nan 0.000 0.430 157 S N 1.037 116.855 115.700 0.196 0.000 2.400 157 S HA -0.128 4.341 4.470 -0.001 0.000 0.232 157 S C 1.243 175.826 174.600 -0.028 0.000 1.025 157 S CA 1.476 59.665 58.200 -0.019 0.000 0.993 157 S CB -0.510 62.622 63.200 -0.113 0.000 0.808 157 S HN 0.581 nan 8.310 nan 0.000 0.478 158 N N 0.312 119.017 118.700 0.007 0.000 2.280 158 N HA 0.163 4.903 4.740 -0.001 0.000 0.192 158 N C -0.600 174.904 175.510 -0.009 0.000 1.109 158 N CA -0.114 52.931 53.050 -0.008 0.000 0.855 158 N CB 0.483 38.965 38.487 -0.009 0.000 0.974 158 N HN 0.072 nan 8.380 nan 0.000 0.482 159 V N 3.240 123.152 119.914 -0.003 0.000 2.599 159 V HA 0.092 4.212 4.120 -0.001 0.000 0.300 159 V C -1.535 174.498 176.094 -0.102 0.000 1.034 159 V CA -0.903 61.371 62.300 -0.044 0.000 1.115 159 V CB 0.338 32.131 31.823 -0.049 0.000 0.934 159 V HN 0.149 nan 8.190 nan 0.000 0.485 160 P HA 0.381 nan 4.420 nan 0.000 0.284 160 P C -1.231 175.931 177.300 -0.231 0.000 1.292 160 P CA -0.632 62.408 63.100 -0.100 0.000 0.800 160 P CB 0.714 32.415 31.700 0.002 0.000 1.188 161 Y N -1.129 119.183 120.300 0.021 0.000 2.335 161 Y HA 0.413 4.963 4.550 -0.001 0.000 0.323 161 Y C 0.786 176.692 175.900 0.009 0.000 1.224 161 Y CA -0.435 57.676 58.100 0.017 0.000 1.241 161 Y CB 1.142 39.612 38.460 0.018 0.000 1.235 161 Y HN 0.097 nan 8.280 nan 0.000 0.492 162 V N 0.991 120.997 119.914 0.152 0.000 2.715 162 V HA 0.643 4.763 4.120 -0.001 0.000 0.310 162 V C -0.630 175.510 176.094 0.077 0.000 1.054 162 V CA -1.147 61.203 62.300 0.084 0.000 0.928 162 V CB 1.912 33.759 31.823 0.040 0.000 1.007 162 V HN 0.865 nan 8.190 nan 0.000 0.437 163 M N 3.542 123.172 119.600 0.051 0.000 2.321 163 M HA 0.578 5.057 4.480 -0.001 0.000 0.315 163 M C -0.876 175.438 176.300 0.024 0.000 1.052 163 M CA -0.501 54.821 55.300 0.035 0.000 0.936 163 M CB 1.759 34.376 32.600 0.027 0.000 1.639 163 M HN 0.886 nan 8.290 nan 0.000 0.433 164 N N 3.613 122.325 118.700 0.019 0.000 2.395 164 N HA 0.047 4.786 4.740 -0.001 0.000 0.246 164 N C -0.519 174.999 175.510 0.013 0.000 1.246 164 N CA 0.160 53.219 53.050 0.014 0.000 0.879 164 N CB 0.430 38.925 38.487 0.012 0.000 1.098 164 N HN 0.608 nan 8.380 nan 0.000 0.444 165 R N 0.542 121.048 120.500 0.011 0.000 2.390 165 R HA 0.509 4.848 4.340 -0.001 0.000 0.291 165 R C 0.408 176.714 176.300 0.010 0.000 1.070 165 R CA 0.096 56.202 56.100 0.010 0.000 1.014 165 R CB 0.029 30.334 30.300 0.008 0.000 1.007 165 R HN 0.719 nan 8.270 nan 0.000 0.466 166 G N 1.093 109.900 108.800 0.011 0.000 2.302 166 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.264 166 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.264 166 G C -1.471 173.437 174.900 0.013 0.000 1.335 166 G CA -0.567 44.540 45.100 0.012 0.000 0.982 166 G HN 0.549 nan 8.290 nan 0.000 0.473 167 S N 0.908 116.618 115.700 0.016 0.000 2.452 167 S HA 0.552 5.021 4.470 -0.001 0.000 0.284 167 S C 0.932 175.546 174.600 0.024 0.000 1.171 167 S CA 0.584 58.796 58.200 0.020 0.000 1.064 167 S CB 0.093 63.306 63.200 0.022 0.000 0.967 167 S HN 1.695 nan 8.310 nan 0.000 0.484 168 T N 4.550 119.118 114.554 0.023 0.000 2.709 168 T HA 0.130 4.479 4.350 -0.001 0.000 0.269 168 T C -2.380 172.342 174.700 0.037 0.000 1.008 168 T CA -1.028 61.085 62.100 0.022 0.000 1.194 168 T CB -0.595 68.283 68.868 0.017 0.000 0.986 168 T HN 0.330 nan 8.240 nan 0.000 0.508 169 P HA 0.141 nan 4.420 nan 0.000 0.271 169 P C -0.505 176.840 177.300 0.075 0.000 1.218 169 P CA -0.649 62.486 63.100 0.058 0.000 0.780 169 P CB 0.227 31.950 31.700 0.040 0.000 0.901 170 Y N 1.648 121.949 120.300 0.002 0.000 2.511 170 Y HA 0.314 4.863 4.550 -0.001 0.000 0.332 170 Y C 1.563 177.464 175.900 0.002 0.000 1.177 170 Y CA 1.727 59.828 58.100 0.001 0.000 1.422 170 Y CB 0.002 38.463 38.460 0.001 0.000 1.271 170 Y HN 0.794 nan 8.280 nan 0.000 0.550 171 G N 2.258 110.647 108.800 -0.685 0.000 2.176 171 G HA2 0.135 4.094 3.960 -0.001 0.000 0.232 171 G HA3 0.135 4.094 3.960 -0.001 0.000 0.232 171 G C 0.276 175.042 174.900 -0.222 0.000 0.986 171 G CA -0.168 44.643 45.100 -0.482 0.000 0.643 171 G HN 2.068 nan 8.290 nan 0.000 0.522 172 G N -2.385 106.320 108.800 -0.159 0.000 2.326 172 G HA2 0.487 4.446 3.960 -0.001 0.000 0.413 172 G HA3 0.487 4.446 3.960 -0.001 0.000 0.413 172 G C -1.125 173.744 174.900 -0.051 0.000 1.444 172 G CA 0.120 45.163 45.100 -0.096 0.000 1.002 172 G HN 1.347 nan 8.290 nan 0.000 0.649 173 V N 0.799 120.690 119.914 -0.039 0.000 2.495 173 V HA 0.654 4.774 4.120 -0.001 0.000 0.298 173 V C 0.411 176.496 176.094 -0.015 0.000 1.031 173 V CA -0.819 61.469 62.300 -0.020 0.000 0.871 173 V CB 1.728 33.541 31.823 -0.016 0.000 0.988 173 V HN 0.892 nan 8.190 nan 0.000 0.432 174 K N 3.264 123.663 120.400 -0.003 0.000 2.174 174 K HA 0.603 4.922 4.320 -0.001 0.000 0.275 174 K C -0.969 175.641 176.600 0.016 0.000 1.015 174 K CA -0.257 56.033 56.287 0.006 0.000 0.933 174 K CB 1.134 33.642 32.500 0.014 0.000 1.025 174 K HN 0.520 nan 8.250 nan 0.000 0.463 175 L N 3.290 124.526 121.223 0.022 0.000 2.401 175 L HA 0.349 4.688 4.340 -0.001 0.000 0.263 175 L C -1.041 175.902 176.870 0.122 0.000 1.004 175 L CA 0.001 54.870 54.840 0.047 0.000 0.881 175 L CB 1.138 43.187 42.059 -0.017 0.000 1.219 175 L HN 0.678 nan 8.230 nan 0.000 0.441 176 E N 2.269 122.551 120.200 0.136 0.000 2.331 176 E HA 0.110 4.460 4.350 -0.001 0.000 0.272 176 E C -0.883 175.843 176.600 0.210 0.000 1.036 176 E CA -0.391 56.098 56.400 0.147 0.000 0.864 176 E CB 1.028 30.770 29.700 0.070 0.000 1.035 176 E HN 0.458 nan 8.360 nan 0.000 0.408 177 D N 3.228 123.721 120.400 0.156 0.000 2.295 177 D HA 0.049 4.688 4.640 -0.001 0.000 0.248 177 D C 0.840 177.082 176.300 -0.097 0.000 1.154 177 D CA -0.006 53.965 54.000 -0.049 0.000 0.857 177 D CB 1.014 41.828 40.800 0.024 0.000 1.117 177 D HN 0.442 nan 8.370 nan 0.000 0.468 178 L N 4.126 125.253 121.223 -0.160 0.000 2.201 178 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 178 L C 2.218 179.025 176.870 -0.105 0.000 1.105 178 L CA 0.521 55.298 54.840 -0.104 0.000 0.775 178 L CB -0.081 41.920 42.059 -0.095 0.000 0.913 178 L HN 0.570 nan 8.230 nan 0.000 0.440 179 I N -0.998 119.497 120.570 -0.125 0.000 2.127 179 I HA -0.303 3.866 4.170 -0.001 0.000 0.241 179 I C 2.434 178.486 176.117 -0.109 0.000 1.075 179 I CA 1.323 62.553 61.300 -0.118 0.000 1.334 179 I CB -0.378 37.546 38.000 -0.127 0.000 1.040 179 I HN 0.016 nan 8.210 nan 0.000 0.405 180 V N 0.827 120.697 119.914 -0.074 0.000 2.307 180 V HA -0.292 3.827 4.120 -0.001 0.000 0.245 180 V C 2.512 178.561 176.094 -0.074 0.000 1.045 180 V CA 2.011 64.280 62.300 -0.052 0.000 1.024 180 V CB -0.671 31.167 31.823 0.024 0.000 0.651 180 V HN 0.390 nan 8.190 nan 0.000 0.449 181 K N -0.358 120.008 120.400 -0.056 0.000 2.025 181 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 181 K C 1.663 178.214 176.600 -0.081 0.000 1.049 181 K CA 1.896 58.150 56.287 -0.055 0.000 0.933 181 K CB -0.067 32.413 32.500 -0.032 0.000 0.714 181 K HN 0.422 nan 8.250 nan 0.000 0.438 182 D N -1.445 118.904 120.400 -0.085 0.000 2.388 182 D HA 0.053 4.692 4.640 -0.001 0.000 0.208 182 D C 1.535 177.768 176.300 -0.113 0.000 1.035 182 D CA 0.658 54.604 54.000 -0.090 0.000 0.875 182 D CB 0.467 41.223 40.800 -0.074 0.000 0.984 182 D HN 0.388 nan 8.370 nan 0.000 0.508 183 G N 0.242 108.965 108.800 -0.129 0.000 2.447 183 G HA2 0.021 3.980 3.960 -0.001 0.000 0.211 183 G HA3 0.021 3.980 3.960 -0.001 0.000 0.211 183 G C 1.330 176.109 174.900 -0.201 0.000 1.184 183 G CA 0.131 45.137 45.100 -0.156 0.000 0.813 183 G HN 0.218 nan 8.290 nan 0.000 0.540 184 L N 0.549 121.629 121.223 -0.238 0.000 2.966 184 L HA 0.274 4.614 4.340 -0.001 0.000 0.262 184 L C 0.038 176.658 176.870 -0.417 0.000 1.165 184 L CA 0.004 54.613 54.840 -0.385 0.000 0.978 184 L CB 1.006 42.751 42.059 -0.522 0.000 1.337 184 L HN -0.058 nan 8.230 nan 0.000 0.563 185 T N 0.189 114.597 114.554 -0.244 0.000 2.744 185 T HA 0.155 4.505 4.350 -0.001 0.000 0.291 185 T C -0.450 174.169 174.700 -0.134 0.000 0.957 185 T CA -0.299 61.703 62.100 -0.164 0.000 1.002 185 T CB 1.691 70.499 68.868 -0.101 0.000 0.919 185 T HN -0.014 nan 8.240 nan 0.000 0.468 186 D N 2.523 122.873 120.400 -0.083 0.000 2.383 186 D HA 0.111 4.750 4.640 -0.001 0.000 0.252 186 D C 1.236 177.457 176.300 -0.131 0.000 1.166 186 D CA -0.216 53.753 54.000 -0.051 0.000 0.879 186 D CB 0.893 41.735 40.800 0.070 0.000 1.164 186 D HN 0.166 nan 8.370 nan 0.000 0.462 187 V N 3.974 123.693 119.914 -0.325 0.000 2.407 187 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 187 V C 1.273 177.039 176.094 -0.548 0.000 1.055 187 V CA 1.612 63.574 62.300 -0.562 0.000 1.049 187 V CB -0.924 30.359 31.823 -0.901 0.000 0.662 187 V HN 0.677 nan 8.190 nan 0.000 0.455 188 Y N -0.138 120.168 120.300 0.009 0.000 2.347 188 Y HA 0.097 4.647 4.550 -0.001 0.000 0.294 188 Y C 2.361 178.271 175.900 0.016 0.000 1.117 188 Y CA 0.765 58.873 58.100 0.013 0.000 1.184 188 Y CB -0.388 38.080 38.460 0.014 0.000 1.047 188 Y HN 0.241 nan 8.280 nan 0.000 0.546 189 N N 0.365 119.141 118.700 0.125 0.000 2.388 189 N HA -0.008 4.731 4.740 -0.001 0.000 0.176 189 N C -0.162 175.376 175.510 0.047 0.000 1.062 189 N CA 0.403 53.506 53.050 0.089 0.000 0.895 189 N CB 0.168 38.714 38.487 0.098 0.000 1.018 189 N HN 0.153 nan 8.380 nan 0.000 0.456 190 K N 1.100 121.508 120.400 0.013 0.000 3.244 190 K HA -0.147 4.173 4.320 -0.001 0.000 0.270 190 K C -0.571 176.049 176.600 0.033 0.000 1.016 190 K CA 0.426 56.714 56.287 0.002 0.000 0.754 190 K CB -1.794 30.707 32.500 0.002 0.000 1.326 190 K HN 0.465 nan 8.250 nan 0.000 0.465 191 I N -4.550 116.048 120.570 0.045 0.000 3.074 191 I HA 0.448 4.618 4.170 -0.001 0.000 0.310 191 I C 0.518 176.689 176.117 0.090 0.000 1.153 191 I CA -1.396 59.953 61.300 0.082 0.000 0.993 191 I CB 1.627 39.676 38.000 0.082 0.000 1.237 191 I HN 0.024 nan 8.210 nan 0.000 0.443 192 H N 3.854 122.940 119.070 0.026 0.000 2.852 192 H HA 0.146 4.701 4.556 -0.001 0.000 0.362 192 H C 0.793 176.075 175.328 -0.076 0.000 1.122 192 H CA 0.369 56.404 56.048 -0.022 0.000 1.419 192 H CB 1.273 31.034 29.762 -0.001 0.000 1.401 192 H HN 0.686 nan 8.280 nan 0.000 0.609 193 M N 3.183 122.772 119.600 -0.018 0.000 2.144 193 M HA -0.137 4.342 4.480 -0.001 0.000 0.260 193 M C 2.348 178.673 176.300 0.041 0.000 1.067 193 M CA 1.504 56.914 55.300 0.183 0.000 1.095 193 M CB -1.514 31.192 32.600 0.176 0.000 1.365 193 M HN 0.775 nan 8.290 nan 0.000 0.406 194 G N -0.464 108.200 108.800 -0.227 0.000 2.450 194 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.220 194 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.220 194 G C 1.712 176.238 174.900 -0.623 0.000 1.130 194 G CA 1.215 45.608 45.100 -1.178 0.000 0.760 194 G HN 0.499 nan 8.290 nan 0.000 0.557 195 S N -0.573 114.959 115.700 -0.279 0.000 2.436 195 S HA -0.096 4.373 4.470 -0.001 0.000 0.228 195 S C 2.397 176.937 174.600 -0.099 0.000 1.014 195 S CA 0.842 58.997 58.200 -0.075 0.000 0.950 195 S CB -0.261 62.964 63.200 0.042 0.000 0.784 195 S HN 0.538 nan 8.310 nan 0.000 0.504 196 C N 1.899 121.145 119.300 -0.090 0.000 2.453 196 C HA 0.031 4.490 4.460 -0.001 0.000 0.277 196 C C 3.051 177.840 174.990 -0.335 0.000 1.262 196 C CA 0.442 59.390 59.018 -0.116 0.000 1.718 196 C CB -1.497 26.322 27.740 0.131 0.000 2.031 196 C HN 0.669 nan 8.230 nan 0.000 0.480 197 A N 0.967 123.495 122.820 -0.485 0.000 1.873 197 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 197 A C 2.086 179.472 177.584 -0.330 0.000 1.193 197 A CA 1.966 53.663 52.037 -0.567 0.000 0.629 197 A CB -0.601 17.790 19.000 -1.015 0.000 0.826 197 A HN 0.635 nan 8.150 nan 0.000 0.447 198 E N -0.121 119.933 120.200 -0.245 0.000 2.070 198 E HA -0.244 4.106 4.350 -0.001 0.000 0.197 198 E C 1.962 178.499 176.600 -0.105 0.000 1.004 198 E CA 1.255 57.582 56.400 -0.121 0.000 0.805 198 E CB -0.649 29.021 29.700 -0.050 0.000 0.744 198 E HN 0.754 nan 8.360 nan 0.000 0.451 199 N N 0.344 118.977 118.700 -0.112 0.000 2.094 199 N HA -0.152 4.587 4.740 -0.001 0.000 0.191 199 N C 1.672 177.116 175.510 -0.109 0.000 1.023 199 N CA 1.818 54.813 53.050 -0.092 0.000 0.857 199 N CB 0.048 38.486 38.487 -0.083 0.000 1.013 199 N HN 0.078 nan 8.380 nan 0.000 0.426 200 T N 0.583 115.041 114.554 -0.161 0.000 2.812 200 T HA 0.057 4.406 4.350 -0.001 0.000 0.264 200 T C 1.941 176.571 174.700 -0.116 0.000 1.042 200 T CA 1.039 63.047 62.100 -0.153 0.000 1.140 200 T CB -0.333 68.404 68.868 -0.218 0.000 0.870 200 T HN 0.424 nan 8.240 nan 0.000 0.445 201 A N 1.673 124.424 122.820 -0.115 0.000 1.917 201 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 201 A C 2.182 179.732 177.584 -0.057 0.000 1.182 201 A CA 2.241 54.231 52.037 -0.078 0.000 0.633 201 A CB -0.539 18.422 19.000 -0.065 0.000 0.819 201 A HN 0.497 nan 8.150 nan 0.000 0.448 202 K N -0.109 120.259 120.400 -0.054 0.000 2.001 202 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 202 K C 2.144 178.720 176.600 -0.040 0.000 1.048 202 K CA 1.860 58.124 56.287 -0.039 0.000 0.932 202 K CB -0.179 32.300 32.500 -0.034 0.000 0.715 202 K HN 0.319 nan 8.250 nan 0.000 0.437 203 K N 0.684 121.055 120.400 -0.049 0.000 2.152 203 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 203 K C 1.232 177.806 176.600 -0.042 0.000 1.048 203 K CA 1.585 57.846 56.287 -0.043 0.000 0.933 203 K CB 0.029 32.500 32.500 -0.047 0.000 0.721 203 K HN 0.286 nan 8.250 nan 0.000 0.447 204 L N 0.211 121.404 121.223 -0.051 0.000 2.857 204 L HA 0.275 4.615 4.340 -0.001 0.000 0.249 204 L C -0.592 176.252 176.870 -0.045 0.000 1.172 204 L CA -0.280 54.530 54.840 -0.051 0.000 0.980 204 L CB -0.499 41.521 42.059 -0.065 0.000 1.299 204 L HN 0.201 nan 8.230 nan 0.000 0.535 205 N N 1.233 119.910 118.700 -0.038 0.000 2.705 205 N HA -0.199 4.540 4.740 -0.001 0.000 0.255 205 N C -0.462 175.030 175.510 -0.030 0.000 1.008 205 N CA 0.400 53.432 53.050 -0.030 0.000 0.742 205 N CB -1.174 37.299 38.487 -0.024 0.000 0.906 205 N HN 0.356 nan 8.380 nan 0.000 0.541 206 I N 0.327 120.875 120.570 -0.036 0.000 2.297 206 I HA 0.416 4.585 4.170 -0.001 0.000 0.291 206 I C 0.923 177.031 176.117 -0.016 0.000 1.033 206 I CA -0.595 60.686 61.300 -0.031 0.000 1.253 206 I CB 0.857 38.828 38.000 -0.047 0.000 1.396 206 I HN 0.250 nan 8.210 nan 0.000 0.476 207 A N 6.614 129.431 122.820 -0.005 0.000 2.286 207 A HA 0.372 4.691 4.320 -0.001 0.000 0.286 207 A C 1.476 179.071 177.584 0.019 0.000 1.097 207 A CA -0.482 51.557 52.037 0.005 0.000 0.821 207 A CB 0.664 19.666 19.000 0.004 0.000 1.076 207 A HN 0.859 nan 8.150 nan 0.000 0.490 208 R N 0.622 121.136 120.500 0.024 0.000 2.119 208 R HA -0.192 4.147 4.340 -0.001 0.000 0.246 208 R C 1.577 177.903 176.300 0.044 0.000 1.146 208 R CA 2.251 58.374 56.100 0.039 0.000 0.962 208 R CB -0.458 29.863 30.300 0.035 0.000 0.863 208 R HN 0.912 nan 8.270 nan 0.000 0.442 209 N N 0.459 119.178 118.700 0.031 0.000 2.036 209 N HA -0.221 4.519 4.740 -0.001 0.000 0.195 209 N C 1.538 177.071 175.510 0.038 0.000 1.037 209 N CA 2.078 55.146 53.050 0.029 0.000 0.855 209 N CB -0.261 38.237 38.487 0.018 0.000 1.033 209 N HN 0.510 nan 8.380 nan 0.000 0.423 210 E N 1.058 121.281 120.200 0.038 0.000 2.152 210 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 210 E C 2.010 178.663 176.600 0.089 0.000 0.983 210 E CA 0.691 57.121 56.400 0.050 0.000 0.818 210 E CB -0.094 29.622 29.700 0.027 0.000 0.758 210 E HN 0.453 nan 8.360 nan 0.000 0.467 211 Q N 0.801 120.653 119.800 0.087 0.000 2.049 211 Q HA -0.157 4.183 4.340 -0.001 0.000 0.198 211 Q C 1.619 177.723 176.000 0.173 0.000 0.971 211 Q CA 1.301 57.183 55.803 0.132 0.000 0.833 211 Q CB 0.011 28.815 28.738 0.110 0.000 0.896 211 Q HN 0.214 nan 8.270 nan 0.000 0.434 212 D N 0.781 121.254 120.400 0.121 0.000 2.104 212 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 212 D C 1.804 178.148 176.300 0.075 0.000 0.994 212 D CA 1.464 55.526 54.000 0.102 0.000 0.830 212 D CB -0.350 40.489 40.800 0.065 0.000 0.959 212 D HN 0.264 nan 8.370 nan 0.000 0.452 213 A N 0.041 122.896 122.820 0.058 0.000 1.892 213 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 213 A C 2.254 179.865 177.584 0.044 0.000 1.188 213 A CA 1.715 53.766 52.037 0.023 0.000 0.631 213 A CB -1.246 17.773 19.000 0.032 0.000 0.822 213 A HN 0.381 nan 8.150 nan 0.000 0.447 214 Y N 0.425 120.737 120.300 0.021 0.000 2.114 214 Y HA -0.111 4.438 4.550 -0.001 0.000 0.284 214 Y C 2.744 178.685 175.900 0.069 0.000 1.143 214 Y CA 1.565 59.686 58.100 0.035 0.000 1.135 214 Y CB -0.610 37.872 38.460 0.037 0.000 0.980 214 Y HN 0.330 nan 8.280 nan 0.000 0.499 215 A N 0.683 123.613 122.820 0.184 0.000 1.892 215 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 215 A C 2.314 180.025 177.584 0.213 0.000 1.188 215 A CA 2.275 54.434 52.037 0.203 0.000 0.631 215 A CB -1.264 17.915 19.000 0.298 0.000 0.822 215 A HN 0.605 nan 8.150 nan 0.000 0.447 216 I N -0.485 120.139 120.570 0.089 0.000 2.226 216 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 216 I C 2.452 178.514 176.117 -0.092 0.000 1.100 216 I CA 1.742 63.001 61.300 -0.069 0.000 1.374 216 I CB -0.591 37.148 38.000 -0.435 0.000 1.057 216 I HN 0.431 nan 8.210 nan 0.000 0.413 217 N N 0.712 119.313 118.700 -0.164 0.000 2.043 217 N HA -0.229 4.511 4.740 -0.001 0.000 0.193 217 N C 2.031 177.426 175.510 -0.192 0.000 1.037 217 N CA 1.972 54.903 53.050 -0.200 0.000 0.851 217 N CB -0.227 38.095 38.487 -0.275 0.000 1.027 217 N HN 0.184 nan 8.380 nan 0.000 0.422 218 S N -1.170 114.329 115.700 -0.336 0.000 2.365 218 S HA -0.195 4.275 4.470 -0.001 0.000 0.225 218 S C 1.887 176.439 174.600 -0.079 0.000 1.039 218 S CA 1.273 59.320 58.200 -0.254 0.000 1.033 218 S CB -0.652 62.362 63.200 -0.310 0.000 0.887 218 S HN 0.487 nan 8.310 nan 0.000 0.447 219 Y N 1.846 122.191 120.300 0.074 0.000 2.165 219 Y HA -0.107 4.442 4.550 -0.001 0.000 0.286 219 Y C 3.037 179.077 175.900 0.234 0.000 1.155 219 Y CA 1.886 60.120 58.100 0.222 0.000 1.164 219 Y CB -1.090 37.596 38.460 0.376 0.000 0.978 219 Y HN 0.302 nan 8.280 nan 0.000 0.513 220 T N -0.221 114.543 114.554 0.350 0.000 2.708 220 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 220 T C 1.908 176.695 174.700 0.145 0.000 1.037 220 T CA 1.531 63.785 62.100 0.256 0.000 1.146 220 T CB -0.230 68.724 68.868 0.143 0.000 0.865 220 T HN 0.287 nan 8.240 nan 0.000 0.435 221 R N 0.892 121.434 120.500 0.070 0.000 2.092 221 R HA 0.026 4.365 4.340 -0.001 0.000 0.231 221 R C 2.929 179.256 176.300 0.046 0.000 1.119 221 R CA 1.244 57.365 56.100 0.036 0.000 0.970 221 R CB -0.325 29.971 30.300 -0.006 0.000 0.864 221 R HN 0.231 nan 8.270 nan 0.000 0.440 222 S N 0.869 116.593 115.700 0.040 0.000 2.368 222 S HA -0.150 4.319 4.470 -0.001 0.000 0.224 222 S C 1.800 176.343 174.600 -0.096 0.000 1.029 222 S CA 1.221 59.418 58.200 -0.005 0.000 0.988 222 S CB -0.047 63.124 63.200 -0.049 0.000 0.838 222 S HN 0.287 nan 8.310 nan 0.000 0.462 223 K N 1.349 121.751 120.400 0.003 0.000 2.026 223 K HA -0.050 4.269 4.320 -0.001 0.000 0.208 223 K C 2.240 178.919 176.600 0.131 0.000 1.048 223 K CA 1.183 57.526 56.287 0.093 0.000 0.929 223 K CB -0.398 32.288 32.500 0.310 0.000 0.713 223 K HN 0.267 nan 8.250 nan 0.000 0.439 224 A N 1.059 123.948 122.820 0.114 0.000 1.892 224 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 224 A C 2.343 179.967 177.584 0.066 0.000 1.188 224 A CA 2.192 54.282 52.037 0.089 0.000 0.631 224 A CB -0.969 18.069 19.000 0.063 0.000 0.822 224 A HN 0.520 nan 8.150 nan 0.000 0.447 225 A N -1.849 120.997 122.820 0.043 0.000 1.898 225 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 225 A C 2.007 179.572 177.584 -0.032 0.000 1.181 225 A CA 1.268 53.268 52.037 -0.061 0.000 0.620 225 A CB -0.844 18.097 19.000 -0.098 0.000 0.819 225 A HN 0.738 nan 8.150 nan 0.000 0.442 226 W N 0.734 122.100 121.300 0.110 0.000 2.355 226 W HA -0.125 4.534 4.660 -0.001 0.000 0.309 226 W C 2.455 179.027 176.519 0.089 0.000 1.206 226 W CA 1.171 58.595 57.345 0.131 0.000 1.284 226 W CB -0.002 29.417 29.460 -0.068 0.000 1.145 226 W HN 0.379 nan 8.180 nan 0.000 0.502 227 E N -0.024 120.365 120.200 0.316 0.000 2.058 227 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 227 E C 1.945 178.629 176.600 0.140 0.000 0.997 227 E CA 1.514 58.040 56.400 0.210 0.000 0.801 227 E CB -0.998 28.794 29.700 0.154 0.000 0.746 227 E HN 0.247 nan 8.360 nan 0.000 0.450 228 A N 0.946 123.818 122.820 0.087 0.000 2.268 228 A HA 0.282 4.602 4.320 -0.001 0.000 0.221 228 A C 1.531 179.106 177.584 -0.014 0.000 1.287 228 A CA 0.667 52.718 52.037 0.023 0.000 0.902 228 A CB -0.930 18.062 19.000 -0.014 0.000 0.877 228 A HN 0.278 nan 8.150 nan 0.000 0.487 229 G N 0.236 109.054 108.800 0.031 0.000 2.402 229 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.300 229 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.300 229 G C 0.867 175.672 174.900 -0.160 0.000 0.987 229 G CA 1.122 46.215 45.100 -0.011 0.000 0.881 229 G HN 0.658 nan 8.290 nan 0.000 0.512 230 K N -1.363 118.850 120.400 -0.313 0.000 2.362 230 K HA 0.102 4.422 4.320 -0.001 0.000 0.200 230 K C 1.303 177.480 176.600 -0.704 0.000 1.046 230 K CA 0.907 56.884 56.287 -0.517 0.000 0.952 230 K CB -0.020 32.093 32.500 -0.644 0.000 0.753 230 K HN 0.488 nan 8.250 nan 0.000 0.466 231 F N -0.756 118.901 119.950 -0.488 0.000 2.695 231 F HA 0.215 4.741 4.527 -0.001 0.000 0.303 231 F C 2.006 177.586 175.800 -0.366 0.000 1.091 231 F CA -0.358 57.291 58.000 -0.585 0.000 1.300 231 F CB -0.058 38.165 39.000 -1.294 0.000 1.071 231 F HN -0.010 nan 8.300 nan 0.000 0.578 232 G N 0.721 109.448 108.800 -0.122 0.000 2.513 232 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.219 232 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.219 232 G C 1.718 176.578 174.900 -0.067 0.000 1.160 232 G CA 1.181 46.259 45.100 -0.036 0.000 0.767 232 G HN 0.235 nan 8.290 nan 0.000 0.571 233 N N 0.029 118.632 118.700 -0.162 0.000 2.409 233 N HA -0.001 4.738 4.740 -0.001 0.000 0.179 233 N C 1.971 177.254 175.510 -0.379 0.000 1.032 233 N CA 0.817 53.727 53.050 -0.232 0.000 0.898 233 N CB 0.099 38.438 38.487 -0.247 0.000 0.971 233 N HN 0.624 nan 8.380 nan 0.000 0.441 234 E N 0.007 119.986 120.200 -0.369 0.000 2.075 234 E HA 0.040 4.389 4.350 -0.001 0.000 0.190 234 E C -0.178 176.403 176.600 -0.031 0.000 0.969 234 E CA 0.290 56.530 56.400 -0.267 0.000 0.815 234 E CB 0.518 30.175 29.700 -0.071 0.000 0.776 234 E HN -0.120 nan 8.360 nan 0.000 0.457 235 V N 2.719 122.650 119.914 0.027 0.000 2.465 235 V HA 0.207 4.327 4.120 -0.001 0.000 0.279 235 V C 0.242 176.392 176.094 0.094 0.000 1.045 235 V CA -0.358 62.004 62.300 0.104 0.000 0.938 235 V CB 1.438 33.398 31.823 0.227 0.000 0.986 235 V HN 0.240 nan 8.190 nan 0.000 0.467 236 I N 7.251 127.872 120.570 0.086 0.000 2.355 236 I HA 0.511 4.681 4.170 -0.001 0.000 0.288 236 I C -2.216 173.946 176.117 0.075 0.000 0.999 236 I CA -2.487 58.856 61.300 0.071 0.000 1.163 236 I CB 2.315 40.346 38.000 0.053 0.000 1.316 236 I HN 0.466 nan 8.210 nan 0.000 0.454 237 P HA 0.007 nan 4.420 nan 0.000 0.267 237 P C -0.890 176.434 177.300 0.040 0.000 1.200 237 P CA -0.018 63.118 63.100 0.060 0.000 0.772 237 P CB 1.117 32.851 31.700 0.056 0.000 0.855 238 V N 3.185 123.116 119.914 0.029 0.000 2.407 238 V HA 0.220 4.340 4.120 -0.001 0.000 0.291 238 V C 0.354 176.454 176.094 0.010 0.000 1.018 238 V CA -0.427 61.885 62.300 0.020 0.000 0.842 238 V CB 1.517 33.351 31.823 0.018 0.000 0.996 238 V HN 0.581 nan 8.190 nan 0.000 0.426 239 T N 2.573 117.133 114.554 0.010 0.000 2.728 239 T HA 0.438 4.787 4.350 -0.001 0.000 0.296 239 T C -0.159 174.542 174.700 0.001 0.000 0.940 239 T CA -0.412 61.691 62.100 0.004 0.000 1.013 239 T CB 1.373 70.244 68.868 0.005 0.000 0.912 239 T HN 0.575 nan 8.240 nan 0.000 0.484 240 V N 3.985 123.897 119.914 -0.004 0.000 2.406 240 V HA 0.591 4.710 4.120 -0.001 0.000 0.272 240 V C 0.282 176.372 176.094 -0.007 0.000 1.043 240 V CA -0.440 61.856 62.300 -0.006 0.000 0.915 240 V CB 0.611 32.427 31.823 -0.011 0.000 0.988 240 V HN 1.070 nan 8.190 nan 0.000 0.466 241 T N 5.009 119.559 114.554 -0.005 0.000 2.832 241 T HA 0.674 5.023 4.350 -0.001 0.000 0.313 241 T C -0.228 174.467 174.700 -0.007 0.000 1.035 241 T CA -0.535 61.562 62.100 -0.005 0.000 0.950 241 T CB 0.566 69.433 68.868 -0.002 0.000 0.984 241 T HN 0.689 nan 8.240 nan 0.000 0.486 249 V N 6.108 126.014 119.914 -0.013 0.000 2.347 249 V HA 0.849 4.968 4.120 -0.001 0.000 0.280 249 V C -0.167 175.917 176.094 -0.016 0.000 1.021 249 V CA -0.344 61.951 62.300 -0.008 0.000 0.847 249 V CB 1.521 33.343 31.823 -0.001 0.000 0.990 249 V HN 1.993 nan 8.190 nan 0.000 0.444 250 V N 8.024 127.929 119.914 -0.015 0.000 2.370 250 V HA 0.639 4.758 4.120 -0.001 0.000 0.283 250 V C 0.423 176.511 176.094 -0.010 0.000 1.023 250 V CA 0.081 62.365 62.300 -0.027 0.000 0.857 250 V CB 1.318 33.121 31.823 -0.033 0.000 0.985 250 V HN 1.023 nan 8.190 nan 0.000 0.443 251 K N 3.885 124.270 120.400 -0.025 0.000 2.520 251 K HA 0.482 4.801 4.320 -0.001 0.000 0.206 251 K C -0.013 176.579 176.600 -0.012 0.000 1.122 251 K CA -0.345 55.956 56.287 0.023 0.000 1.045 251 K CB 0.940 33.466 32.500 0.044 0.000 0.932 251 K HN 0.674 nan 8.250 nan 0.000 0.571 252 E N 1.359 121.443 120.200 -0.194 0.000 2.372 252 E HA 0.147 4.496 4.350 -0.001 0.000 0.279 252 E C -1.481 174.851 176.600 -0.445 0.000 0.946 252 E CA -0.706 55.304 56.400 -0.650 0.000 0.769 252 E CB 1.552 30.828 29.700 -0.707 0.000 1.230 252 E HN 0.057 nan 8.360 nan 0.000 0.442 253 D N 2.864 122.980 120.400 -0.473 0.000 2.458 253 D HA -0.035 4.604 4.640 -0.001 0.000 0.243 253 D C 0.795 176.988 176.300 -0.177 0.000 1.146 253 D CA 0.463 54.388 54.000 -0.125 0.000 0.877 253 D CB 1.212 42.070 40.800 0.098 0.000 1.176 253 D HN 0.610 nan 8.370 nan 0.000 0.461 254 E N 1.110 121.229 120.200 -0.136 0.000 2.447 254 E HA -0.108 4.241 4.350 -0.001 0.000 0.195 254 E C 1.099 177.583 176.600 -0.193 0.000 1.028 254 E CA 0.255 56.532 56.400 -0.204 0.000 0.876 254 E CB 0.213 29.830 29.700 -0.139 0.000 0.885 254 E HN 0.214 nan 8.360 nan 0.000 0.500 255 E N 1.128 121.291 120.200 -0.061 0.000 2.107 255 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 255 E C 1.766 178.420 176.600 0.090 0.000 0.982 255 E CA 1.454 57.869 56.400 0.026 0.000 0.809 255 E CB -0.433 29.312 29.700 0.074 0.000 0.756 255 E HN 0.647 nan 8.360 nan 0.000 0.459 256 Y N -0.192 120.148 120.300 0.066 0.000 2.421 256 Y HA 0.079 4.628 4.550 -0.001 0.000 0.292 256 Y C 1.580 177.614 175.900 0.224 0.000 1.136 256 Y CA 0.908 59.128 58.100 0.200 0.000 1.255 256 Y CB -0.253 38.270 38.460 0.104 0.000 0.991 256 Y HN -0.133 nan 8.280 nan 0.000 0.552 257 K N 0.841 120.891 120.400 -0.584 0.000 2.288 257 K HA 0.035 4.354 4.320 -0.001 0.000 0.201 257 K C 0.484 176.966 176.600 -0.196 0.000 1.048 257 K CA 0.563 56.599 56.287 -0.418 0.000 0.956 257 K CB -0.040 32.143 32.500 -0.528 0.000 0.746 257 K HN 0.282 nan 8.250 nan 0.000 0.461 258 R N 1.478 121.917 120.500 -0.102 0.000 3.268 258 R HA 0.160 4.499 4.340 -0.001 0.000 0.217 258 R C -0.923 175.319 176.300 -0.097 0.000 1.568 258 R CA -0.078 55.983 56.100 -0.065 0.000 1.322 258 R CB 0.318 30.613 30.300 -0.007 0.000 1.280 258 R HN -0.101 nan 8.270 nan 0.000 0.667 259 V N 1.210 120.985 119.914 -0.231 0.000 2.969 259 V HA 0.293 4.413 4.120 -0.001 0.000 0.304 259 V C -1.955 173.918 176.094 -0.368 0.000 1.192 259 V CA -0.811 61.233 62.300 -0.427 0.000 0.962 259 V CB 2.860 34.200 31.823 -0.805 0.000 1.045 259 V HN 0.597 nan 8.190 nan 0.000 0.428 260 D N 4.263 124.486 120.400 -0.295 0.000 2.479 260 D HA 0.417 5.056 4.640 -0.001 0.000 0.246 260 D C 0.228 176.487 176.300 -0.069 0.000 1.336 260 D CA -0.392 53.475 54.000 -0.222 0.000 0.967 260 D CB 1.091 41.817 40.800 -0.123 0.000 1.275 260 D HN 0.247 nan 8.370 nan 0.000 0.577 261 F N 1.798 121.689 119.950 -0.098 0.000 2.171 261 F HA -0.109 4.417 4.527 -0.001 0.000 0.300 261 F C 2.652 178.426 175.800 -0.044 0.000 1.090 261 F CA 1.275 59.231 58.000 -0.073 0.000 1.293 261 F CB -0.975 37.999 39.000 -0.044 0.000 1.013 261 F HN 0.473 nan 8.300 nan 0.000 0.486 262 S N -0.508 115.277 115.700 0.141 0.000 2.402 262 S HA -0.177 4.292 4.470 -0.001 0.000 0.229 262 S C 1.975 176.603 174.600 0.046 0.000 1.021 262 S CA 0.897 59.142 58.200 0.075 0.000 0.974 262 S CB -0.517 62.711 63.200 0.047 0.000 0.800 262 S HN 0.306 nan 8.310 nan 0.000 0.484 263 K N 1.027 121.446 120.400 0.031 0.000 2.097 263 K HA -0.011 4.308 4.320 -0.001 0.000 0.206 263 K C 1.981 178.598 176.600 0.029 0.000 1.049 263 K CA 1.213 57.511 56.287 0.017 0.000 0.933 263 K CB -0.622 31.876 32.500 -0.003 0.000 0.717 263 K HN 0.266 nan 8.250 nan 0.000 0.442 264 V N 1.917 121.859 119.914 0.048 0.000 2.222 264 V HA -0.271 3.849 4.120 -0.001 0.000 0.252 264 V C -1.025 175.096 176.094 0.046 0.000 1.060 264 V CA 2.226 64.559 62.300 0.056 0.000 1.027 264 V CB -1.440 30.430 31.823 0.078 0.000 0.644 264 V HN 0.353 nan 8.190 nan 0.000 0.448 265 P HA -0.114 nan 4.420 nan 0.000 0.231 265 P C 1.051 178.365 177.300 0.024 0.000 1.158 265 P CA 1.283 64.401 63.100 0.030 0.000 0.763 265 P CB -0.098 31.616 31.700 0.024 0.000 0.805 266 K N -0.802 119.611 120.400 0.022 0.000 2.352 266 K HA 0.164 4.483 4.320 -0.001 0.000 0.194 266 K C 1.007 177.613 176.600 0.010 0.000 1.038 266 K CA -0.070 56.225 56.287 0.014 0.000 1.023 266 K CB 0.049 32.556 32.500 0.011 0.000 0.840 266 K HN 0.208 nan 8.250 nan 0.000 0.519 267 L N 3.389 124.621 121.223 0.014 0.000 2.456 267 L HA 0.029 4.369 4.340 -0.001 0.000 0.272 267 L C 0.511 177.381 176.870 -0.000 0.000 1.189 267 L CA -0.199 54.645 54.840 0.007 0.000 0.846 267 L CB 0.078 42.146 42.059 0.016 0.000 1.111 267 L HN 0.150 nan 8.230 nan 0.000 0.475 268 K N 0.748 121.139 120.400 -0.015 0.000 2.237 268 K HA 0.237 4.557 4.320 -0.001 0.000 0.270 268 K C -0.108 176.467 176.600 -0.041 0.000 1.015 268 K CA -0.638 55.634 56.287 -0.025 0.000 0.949 268 K CB 0.764 33.243 32.500 -0.033 0.000 0.976 268 K HN 0.626 nan 8.250 nan 0.000 0.472 269 T N -0.253 114.279 114.554 -0.037 0.000 2.814 269 T HA 0.140 4.489 4.350 -0.001 0.000 0.297 269 T C 1.264 175.887 174.700 -0.128 0.000 0.956 269 T CA -0.633 61.438 62.100 -0.049 0.000 1.123 269 T CB 0.992 69.859 68.868 -0.003 0.000 0.902 269 T HN 0.523 nan 8.240 nan 0.000 0.528 270 V N 0.291 120.038 119.914 -0.279 0.000 2.649 270 V HA 0.135 4.254 4.120 -0.001 0.000 0.248 270 V C 1.623 177.373 176.094 -0.573 0.000 1.054 270 V CA 0.709 62.687 62.300 -0.536 0.000 1.073 270 V CB -1.204 30.066 31.823 -0.921 0.000 0.699 270 V HN 0.806 nan 8.190 nan 0.000 0.463 271 F N 0.698 120.621 119.950 -0.045 0.000 2.749 271 F HA 0.474 5.000 4.527 -0.001 0.000 0.300 271 F C 1.021 176.805 175.800 -0.027 0.000 1.103 271 F CA -0.075 57.891 58.000 -0.057 0.000 1.342 271 F CB 0.158 39.111 39.000 -0.078 0.000 1.098 271 F HN 0.264 nan 8.300 nan 0.000 0.586 272 Q N 0.372 120.223 119.800 0.085 0.000 2.313 272 Q HA 0.155 4.494 4.340 -0.001 0.000 0.255 272 Q C 0.578 176.589 176.000 0.018 0.000 0.944 272 Q CA -0.431 55.406 55.803 0.057 0.000 0.881 272 Q CB 1.663 30.439 28.738 0.063 0.000 1.375 272 Q HN 0.026 nan 8.270 nan 0.000 0.422 273 K N 1.910 122.318 120.400 0.012 0.000 1.977 273 K HA -0.150 4.170 4.320 -0.001 0.000 0.218 273 K C 0.080 176.682 176.600 0.003 0.000 1.051 273 K CA 1.693 57.981 56.287 0.002 0.000 0.953 273 K CB 0.242 32.745 32.500 0.005 0.000 0.727 273 K HN 0.556 nan 8.250 nan 0.000 0.445 274 E N -0.126 120.079 120.200 0.007 0.000 2.227 274 E HA 0.200 4.549 4.350 -0.001 0.000 0.268 274 E C -0.906 175.699 176.600 0.009 0.000 0.907 274 E CA -0.369 56.035 56.400 0.006 0.000 0.786 274 E CB 1.027 30.730 29.700 0.005 0.000 1.191 274 E HN 0.305 nan 8.360 nan 0.000 0.411 275 N N 1.075 119.779 118.700 0.007 0.000 2.782 275 N HA -0.133 4.606 4.740 -0.001 0.000 0.251 275 N C -0.197 175.319 175.510 0.010 0.000 1.101 275 N CA 1.123 54.177 53.050 0.007 0.000 0.764 275 N CB -1.550 36.939 38.487 0.004 0.000 1.122 275 N HN 0.514 nan 8.380 nan 0.000 0.561 276 G N -0.288 108.521 108.800 0.015 0.000 2.476 276 G HA2 0.424 4.383 3.960 -0.001 0.000 0.269 276 G HA3 0.424 4.383 3.960 -0.001 0.000 0.269 276 G C 1.025 175.942 174.900 0.028 0.000 1.195 276 G CA 0.572 45.687 45.100 0.025 0.000 0.843 276 G HN 0.261 nan 8.290 nan 0.000 0.545 277 T N -2.327 112.250 114.554 0.039 0.000 2.989 277 T HA 0.146 4.495 4.350 -0.001 0.000 0.250 277 T C 0.621 175.370 174.700 0.081 0.000 0.981 277 T CA 0.052 62.180 62.100 0.046 0.000 0.980 277 T CB 0.092 68.978 68.868 0.029 0.000 1.133 277 T HN 0.243 nan 8.240 nan 0.000 0.489 278 V N 4.012 123.994 119.914 0.112 0.000 2.461 278 V HA 0.591 4.710 4.120 -0.001 0.000 0.275 278 V C 0.679 176.890 176.094 0.195 0.000 1.047 278 V CA -0.171 62.251 62.300 0.203 0.000 0.955 278 V CB 0.607 32.585 31.823 0.259 0.000 0.988 278 V HN 0.791 nan 8.190 nan 0.000 0.471 279 T N 1.804 116.472 114.554 0.190 0.000 2.888 279 T HA 0.686 5.035 4.350 -0.001 0.000 0.288 279 T C 1.110 175.894 174.700 0.139 0.000 1.063 279 T CA -0.043 62.115 62.100 0.097 0.000 1.010 279 T CB 1.987 70.898 68.868 0.072 0.000 1.214 279 T HN 0.602 nan 8.240 nan 0.000 0.533 280 A N 0.446 123.299 122.820 0.056 0.000 1.978 280 A HA 0.221 4.540 4.320 -0.001 0.000 0.220 280 A C 2.502 180.171 177.584 0.141 0.000 1.170 280 A CA 2.044 54.131 52.037 0.084 0.000 0.636 280 A CB -1.500 17.515 19.000 0.025 0.000 0.810 280 A HN 1.312 nan 8.150 nan 0.000 0.448 281 A N 0.864 123.769 122.820 0.140 0.000 1.968 281 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 281 A C 1.698 179.443 177.584 0.268 0.000 1.169 281 A CA 1.718 53.870 52.037 0.192 0.000 0.638 281 A CB -0.526 18.555 19.000 0.135 0.000 0.812 281 A HN 0.762 nan 8.150 nan 0.000 0.446 282 N N -0.410 118.436 118.700 0.242 0.000 2.299 282 N HA 0.337 5.076 4.740 -0.001 0.000 0.187 282 N C 0.322 176.013 175.510 0.302 0.000 1.099 282 N CA 0.646 53.859 53.050 0.272 0.000 0.867 282 N CB -0.154 38.477 38.487 0.240 0.000 0.974 282 N HN 0.318 nan 8.380 nan 0.000 0.477 283 A N 0.502 123.507 122.820 0.309 0.000 2.293 283 A HA 0.624 4.944 4.320 -0.001 0.000 0.302 283 A C 0.526 178.162 177.584 0.085 0.000 1.119 283 A CA -0.447 51.750 52.037 0.266 0.000 0.823 283 A CB 0.377 19.654 19.000 0.462 0.000 1.097 283 A HN 0.434 nan 8.150 nan 0.000 0.491 284 S N 0.905 116.544 115.700 -0.103 0.000 2.587 284 S HA 0.417 4.887 4.470 -0.001 0.000 0.260 284 S C 0.526 175.133 174.600 0.013 0.000 1.353 284 S CA 0.368 58.545 58.200 -0.038 0.000 0.995 284 S CB 0.073 63.251 63.200 -0.038 0.000 0.912 284 S HN 1.347 nan 8.310 nan 0.000 0.568 285 T N -0.910 113.669 114.554 0.043 0.000 2.919 285 T HA 0.652 5.001 4.350 -0.001 0.000 0.282 285 T C -0.195 174.497 174.700 -0.013 0.000 1.020 285 T CA -1.162 60.958 62.100 0.034 0.000 0.994 285 T CB 0.295 69.205 68.868 0.070 0.000 1.180 285 T HN 0.582 nan 8.240 nan 0.000 0.566 286 L N 1.618 122.794 121.223 -0.078 0.000 2.289 286 L HA 0.579 4.918 4.340 -0.001 0.000 0.285 286 L C 0.372 177.245 176.870 0.005 0.000 1.049 286 L CA -0.783 53.967 54.840 -0.150 0.000 0.804 286 L CB 0.613 42.392 42.059 -0.466 0.000 1.195 286 L HN 0.667 nan 8.230 nan 0.000 0.428 287 N N 1.089 119.810 118.700 0.035 0.000 2.853 287 N HA 0.439 5.178 4.740 -0.001 0.000 0.258 287 N C -1.788 173.770 175.510 0.079 0.000 1.444 287 N CA -0.795 52.309 53.050 0.090 0.000 0.837 287 N CB 2.511 41.042 38.487 0.073 0.000 1.489 287 N HN 0.483 nan 8.380 nan 0.000 0.529 288 D N -0.077 120.367 120.400 0.073 0.000 2.498 288 D HA 0.709 5.349 4.640 -0.001 0.000 0.247 288 D C -0.120 176.206 176.300 0.043 0.000 1.070 288 D CA -0.092 53.940 54.000 0.052 0.000 0.842 288 D CB 2.065 42.892 40.800 0.045 0.000 1.361 288 D HN 0.736 nan 8.370 nan 0.000 0.484 289 G N -0.547 108.277 108.800 0.039 0.000 2.338 289 G HA2 0.624 4.583 3.960 -0.001 0.000 0.295 289 G HA3 0.624 4.583 3.960 -0.001 0.000 0.295 289 G C -1.970 172.954 174.900 0.040 0.000 1.461 289 G CA -0.413 44.711 45.100 0.040 0.000 0.817 289 G HN 0.584 nan 8.290 nan 0.000 0.556 290 A N -1.026 121.819 122.820 0.043 0.000 2.475 290 A HA 1.075 5.394 4.320 -0.001 0.000 0.301 290 A C -0.204 177.410 177.584 0.051 0.000 1.059 290 A CA 0.186 52.249 52.037 0.043 0.000 0.710 290 A CB 1.655 20.677 19.000 0.036 0.000 1.288 290 A HN 2.490 nan 8.150 nan 0.000 0.408 291 A N 0.382 123.234 122.820 0.053 0.000 2.435 291 A HA 0.968 5.287 4.320 -0.001 0.000 0.304 291 A C -0.348 177.268 177.584 0.053 0.000 1.064 291 A CA -0.020 52.053 52.037 0.060 0.000 0.727 291 A CB 1.547 20.589 19.000 0.070 0.000 1.284 291 A HN 2.531 nan 8.150 nan 0.000 0.415 292 A N 1.176 124.029 122.820 0.056 0.000 2.455 292 A HA 0.740 5.060 4.320 -0.001 0.000 0.300 292 A C -1.674 175.938 177.584 0.047 0.000 1.040 292 A CA -0.356 51.708 52.037 0.045 0.000 0.697 292 A CB 0.952 19.974 19.000 0.038 0.000 1.265 292 A HN 0.843 nan 8.150 nan 0.000 0.407 293 L N 1.735 122.977 121.223 0.031 0.000 2.365 293 L HA 0.564 4.904 4.340 -0.001 0.000 0.273 293 L C -0.264 176.608 176.870 0.003 0.000 1.000 293 L CA -0.574 54.279 54.840 0.020 0.000 0.819 293 L CB 1.947 44.013 42.059 0.011 0.000 1.284 293 L HN 0.416 nan 8.230 nan 0.000 0.418 294 V N 4.590 124.503 119.914 -0.000 0.000 2.385 294 V HA 0.411 4.530 4.120 -0.001 0.000 0.269 294 V C 0.090 176.171 176.094 -0.020 0.000 1.043 294 V CA -0.312 61.981 62.300 -0.011 0.000 0.906 294 V CB 1.018 32.837 31.823 -0.006 0.000 0.995 294 V HN 0.487 nan 8.190 nan 0.000 0.467 295 L N 6.960 128.165 121.223 -0.029 0.000 2.334 295 L HA 0.838 5.177 4.340 -0.001 0.000 0.273 295 L C -0.161 176.690 176.870 -0.031 0.000 1.013 295 L CA -0.515 54.307 54.840 -0.029 0.000 0.816 295 L CB 1.769 43.807 42.059 -0.034 0.000 1.278 295 L HN 0.731 nan 8.230 nan 0.000 0.431 296 M N -0.332 119.254 119.600 -0.023 0.000 2.833 296 M HA 0.460 4.940 4.480 -0.001 0.000 0.270 296 M C -0.699 175.592 176.300 -0.015 0.000 1.209 296 M CA -0.837 54.450 55.300 -0.022 0.000 0.826 296 M CB 2.024 34.612 32.600 -0.021 0.000 1.657 296 M HN 0.474 nan 8.290 nan 0.000 0.492 297 T N -0.350 114.196 114.554 -0.015 0.000 2.918 297 T HA 0.526 4.875 4.350 -0.001 0.000 0.302 297 T C 1.221 175.914 174.700 -0.012 0.000 1.045 297 T CA -0.067 62.026 62.100 -0.012 0.000 1.114 297 T CB 1.181 70.041 68.868 -0.013 0.000 0.965 297 T HN 0.880 nan 8.240 nan 0.000 0.540 298 A N 1.913 124.726 122.820 -0.011 0.000 1.948 298 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 298 A C 2.028 179.604 177.584 -0.013 0.000 1.177 298 A CA 1.929 53.958 52.037 -0.013 0.000 0.636 298 A CB -0.955 18.037 19.000 -0.013 0.000 0.815 298 A HN 0.903 nan 8.150 nan 0.000 0.449 299 D N -0.204 120.189 120.400 -0.011 0.000 2.097 299 D HA -0.031 4.609 4.640 -0.001 0.000 0.195 299 D C 2.285 178.579 176.300 -0.010 0.000 0.989 299 D CA 1.583 55.577 54.000 -0.010 0.000 0.827 299 D CB -0.477 40.317 40.800 -0.009 0.000 0.966 299 D HN 0.420 nan 8.370 nan 0.000 0.456 300 A N 0.865 123.678 122.820 -0.011 0.000 1.940 300 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 300 A C 2.285 179.862 177.584 -0.012 0.000 1.176 300 A CA 2.267 54.298 52.037 -0.011 0.000 0.631 300 A CB -0.729 18.264 19.000 -0.012 0.000 0.814 300 A HN 0.238 nan 8.150 nan 0.000 0.446 301 A N 0.014 122.826 122.820 -0.013 0.000 1.902 301 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 301 A C 2.077 179.653 177.584 -0.013 0.000 1.181 301 A CA 2.360 54.389 52.037 -0.014 0.000 0.623 301 A CB -0.429 18.561 19.000 -0.017 0.000 0.818 301 A HN 0.500 nan 8.150 nan 0.000 0.443 302 K N 0.168 120.561 120.400 -0.013 0.000 2.026 302 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 302 K C 2.203 178.797 176.600 -0.009 0.000 1.048 302 K CA 1.864 58.145 56.287 -0.011 0.000 0.929 302 K CB -0.337 32.156 32.500 -0.011 0.000 0.713 302 K HN 0.426 nan 8.250 nan 0.000 0.439 303 R N -0.026 120.469 120.500 -0.008 0.000 2.073 303 R HA -0.049 4.290 4.340 -0.001 0.000 0.234 303 R C 1.755 178.051 176.300 -0.007 0.000 1.134 303 R CA 1.711 57.807 56.100 -0.007 0.000 0.952 303 R CB -0.248 30.049 30.300 -0.006 0.000 0.850 303 R HN 0.276 nan 8.270 nan 0.000 0.433 304 L N 1.000 122.218 121.223 -0.008 0.000 2.591 304 L HA 0.082 4.421 4.340 -0.001 0.000 0.228 304 L C 0.298 177.164 176.870 -0.007 0.000 1.133 304 L CA 0.050 54.886 54.840 -0.007 0.000 0.880 304 L CB -0.206 41.848 42.059 -0.008 0.000 1.033 304 L HN 0.379 nan 8.230 nan 0.000 0.450 305 N N 0.748 119.444 118.700 -0.008 0.000 2.714 305 N HA -0.167 4.573 4.740 -0.001 0.000 0.253 305 N C -0.837 174.667 175.510 -0.009 0.000 1.024 305 N CA 0.119 53.164 53.050 -0.009 0.000 0.726 305 N CB -0.393 38.090 38.487 -0.007 0.000 0.908 305 N HN 0.037 nan 8.380 nan 0.000 0.542 306 V N 0.783 120.691 119.914 -0.011 0.000 2.864 306 V HA 0.415 4.535 4.120 -0.001 0.000 0.314 306 V C 0.381 176.465 176.094 -0.017 0.000 1.073 306 V CA -0.461 61.832 62.300 -0.012 0.000 0.956 306 V CB 2.235 34.052 31.823 -0.012 0.000 1.023 306 V HN 0.175 nan 8.190 nan 0.000 0.435 307 T N 4.937 119.479 114.554 -0.019 0.000 2.801 307 T HA 0.395 4.744 4.350 -0.001 0.000 0.306 307 T C -2.518 172.162 174.700 -0.033 0.000 1.020 307 T CA -0.991 61.094 62.100 -0.025 0.000 0.948 307 T CB 0.997 69.850 68.868 -0.024 0.000 0.962 307 T HN 0.428 nan 8.240 nan 0.000 0.465 308 P HA 0.146 nan 4.420 nan 0.000 0.265 308 P C 0.749 178.012 177.300 -0.062 0.000 1.193 308 P CA -0.180 62.893 63.100 -0.045 0.000 0.765 308 P CB 0.650 32.325 31.700 -0.041 0.000 0.823 309 L N 1.184 122.358 121.223 -0.081 0.000 2.095 309 L HA 0.137 4.477 4.340 -0.001 0.000 0.204 309 L C 1.065 177.868 176.870 -0.112 0.000 1.080 309 L CA 1.080 55.852 54.840 -0.113 0.000 0.759 309 L CB -0.360 41.593 42.059 -0.177 0.000 0.914 309 L HN 0.431 nan 8.230 nan 0.000 0.439 310 A N -0.099 122.663 122.820 -0.095 0.000 2.612 310 A HA 0.636 4.956 4.320 -0.001 0.000 0.293 310 A C -1.082 176.469 177.584 -0.056 0.000 1.075 310 A CA -0.768 51.217 52.037 -0.087 0.000 0.680 310 A CB 1.249 20.192 19.000 -0.096 0.000 1.279 310 A HN 0.205 nan 8.150 nan 0.000 0.411 311 R N 0.927 121.400 120.500 -0.045 0.000 2.532 311 R HA 0.779 5.118 4.340 -0.001 0.000 0.295 311 R C -1.158 175.150 176.300 0.014 0.000 0.968 311 R CA -0.602 55.489 56.100 -0.015 0.000 0.916 311 R CB 1.061 31.351 30.300 -0.017 0.000 1.124 311 R HN 0.522 nan 8.270 nan 0.000 0.463 312 I N 3.815 124.410 120.570 0.042 0.000 2.337 312 I HA 0.039 4.209 4.170 -0.001 0.000 0.291 312 I C 0.865 177.034 176.117 0.085 0.000 1.046 312 I CA -0.482 60.872 61.300 0.090 0.000 1.324 312 I CB 1.637 39.726 38.000 0.148 0.000 1.409 312 I HN 0.588 nan 8.210 nan 0.000 0.494 313 V N 5.881 125.843 119.914 0.080 0.000 2.436 313 V HA 0.271 4.391 4.120 -0.001 0.000 0.240 313 V C 0.778 176.857 176.094 -0.025 0.000 1.040 313 V CA 0.992 63.319 62.300 0.045 0.000 1.052 313 V CB 0.033 31.911 31.823 0.092 0.000 0.707 313 V HN 0.866 nan 8.190 nan 0.000 0.469 314 A N 0.056 122.863 122.820 -0.022 0.000 2.612 314 A HA 0.791 5.110 4.320 -0.001 0.000 0.293 314 A C -1.563 176.001 177.584 -0.035 0.000 1.075 314 A CA -0.466 51.472 52.037 -0.166 0.000 0.680 314 A CB 1.521 20.436 19.000 -0.142 0.000 1.279 314 A HN 0.464 nan 8.150 nan 0.000 0.411 315 F N -1.941 118.014 119.950 0.009 0.000 2.668 315 F HA 0.953 5.480 4.527 -0.000 0.000 0.309 315 F C -0.331 175.483 175.800 0.024 0.000 1.117 315 F CA -0.734 57.277 58.000 0.018 0.000 0.951 315 F CB 1.311 40.325 39.000 0.024 0.000 1.323 315 F HN 1.464 nan 8.300 nan 0.000 0.451 316 A N 0.736 123.743 122.820 0.311 0.000 2.606 316 A HA 0.698 5.017 4.320 -0.001 0.000 0.293 316 A C -2.164 175.529 177.584 0.181 0.000 1.082 316 A CA -0.734 51.422 52.037 0.198 0.000 0.685 316 A CB 1.723 20.788 19.000 0.110 0.000 1.284 316 A HN 0.740 nan 8.150 nan 0.000 0.408 317 D N 0.212 120.698 120.400 0.142 0.000 2.350 317 D HA 0.723 5.362 4.640 -0.001 0.000 0.245 317 D C -0.278 176.081 176.300 0.099 0.000 1.036 317 D CA 0.224 54.291 54.000 0.112 0.000 0.848 317 D CB 2.164 43.020 40.800 0.093 0.000 1.307 317 D HN 0.891 nan 8.370 nan 0.000 0.469 318 A N 0.419 123.301 122.820 0.104 0.000 2.515 318 A HA 0.889 5.208 4.320 -0.001 0.000 0.296 318 A C -1.448 176.185 177.584 0.081 0.000 1.094 318 A CA -0.622 51.472 52.037 0.095 0.000 0.718 318 A CB 1.985 21.076 19.000 0.151 0.000 1.307 318 A HN 0.563 nan 8.150 nan 0.000 0.408 319 A N 0.197 123.042 122.820 0.042 0.000 2.455 319 A HA 0.793 5.113 4.320 -0.001 0.000 0.300 319 A C -0.278 177.301 177.584 -0.010 0.000 1.040 319 A CA 0.060 52.117 52.037 0.033 0.000 0.697 319 A CB 1.057 20.067 19.000 0.017 0.000 1.265 319 A HN 2.303 nan 8.150 nan 0.000 0.407 320 V N -1.257 118.663 119.914 0.010 0.000 3.165 320 V HA 0.685 4.804 4.120 -0.001 0.000 0.307 320 V C -0.111 175.973 176.094 -0.017 0.000 1.281 320 V CA -1.081 61.202 62.300 -0.028 0.000 1.056 320 V CB 0.787 32.611 31.823 0.002 0.000 1.178 320 V HN 0.777 nan 8.190 nan 0.000 0.475 321 E N 1.429 121.614 120.200 -0.026 0.000 2.502 321 E HA 0.097 4.446 4.350 -0.001 0.000 0.261 321 E C -1.829 174.785 176.600 0.023 0.000 0.974 321 E CA -1.041 55.343 56.400 -0.027 0.000 0.936 321 E CB 0.995 30.682 29.700 -0.022 0.000 0.926 321 E HN 0.474 nan 8.360 nan 0.000 0.459 322 P HA -0.185 nan 4.420 nan 0.000 0.216 322 P C 1.508 178.939 177.300 0.218 0.000 1.154 322 P CA 1.062 64.237 63.100 0.126 0.000 0.865 322 P CB 0.124 31.914 31.700 0.151 0.000 0.789 323 I N -0.832 119.818 120.570 0.134 0.000 2.493 323 I HA -0.171 3.999 4.170 -0.001 0.000 0.254 323 I C 0.584 176.694 176.117 -0.011 0.000 1.160 323 I CA 1.522 62.880 61.300 0.098 0.000 1.445 323 I CB -0.080 37.945 38.000 0.041 0.000 1.086 323 I HN -0.144 nan 8.210 nan 0.000 0.433 324 D N 0.553 120.952 120.400 -0.002 0.000 2.325 324 D HA -0.042 4.598 4.640 -0.001 0.000 0.234 324 D C 1.679 177.936 176.300 -0.072 0.000 1.122 324 D CA 0.123 54.081 54.000 -0.069 0.000 0.850 324 D CB -0.152 40.642 40.800 -0.009 0.000 0.921 324 D HN 0.458 nan 8.370 nan 0.000 0.513 325 F N 0.772 120.747 119.950 0.041 0.000 2.192 325 F HA -0.027 4.500 4.527 -0.001 0.000 0.301 325 F C -1.082 174.758 175.800 0.067 0.000 1.079 325 F CA 0.420 58.456 58.000 0.060 0.000 1.303 325 F CB -2.005 37.035 39.000 0.065 0.000 1.024 325 F HN -0.038 nan 8.300 nan 0.000 0.494 326 P HA -0.172 nan 4.420 nan 0.000 0.218 326 P C 1.835 179.096 177.300 -0.065 0.000 1.148 326 P CA 2.162 65.104 63.100 -0.264 0.000 0.822 326 P CB -0.322 31.120 31.700 -0.429 0.000 0.784 327 I N -5.425 115.114 120.570 -0.052 0.000 3.860 327 I HA 0.269 4.439 4.170 -0.001 0.000 0.319 327 I C 1.800 177.964 176.117 0.079 0.000 1.279 327 I CA 0.353 61.641 61.300 -0.021 0.000 1.220 327 I CB -0.520 37.473 38.000 -0.012 0.000 1.027 327 I HN -0.239 nan 8.210 nan 0.000 0.428 328 A N 2.555 125.477 122.820 0.171 0.000 1.978 328 A HA -0.021 4.298 4.320 -0.001 0.000 0.220 328 A C 0.070 177.771 177.584 0.196 0.000 1.170 328 A CA 1.563 53.756 52.037 0.259 0.000 0.636 328 A CB -1.809 17.326 19.000 0.225 0.000 0.810 328 A HN 0.421 nan 8.150 nan 0.000 0.448 329 P HA -0.077 nan 4.420 nan 0.000 0.220 329 P C 1.541 178.865 177.300 0.040 0.000 1.148 329 P CA 0.965 64.124 63.100 0.098 0.000 0.803 329 P CB -0.117 31.638 31.700 0.091 0.000 0.782 330 V N -1.339 118.525 119.914 -0.084 0.000 2.287 330 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 330 V C 2.105 178.054 176.094 -0.243 0.000 1.053 330 V CA 1.952 64.104 62.300 -0.246 0.000 1.027 330 V CB -1.526 29.996 31.823 -0.502 0.000 0.646 330 V HN 0.061 nan 8.190 nan 0.000 0.447 331 Y N 0.544 120.869 120.300 0.041 0.000 2.263 331 Y HA 0.010 4.559 4.550 -0.001 0.000 0.292 331 Y C 2.506 178.438 175.900 0.054 0.000 1.130 331 Y CA 0.997 59.121 58.100 0.040 0.000 1.179 331 Y CB -1.058 37.419 38.460 0.029 0.000 0.998 331 Y HN 0.168 nan 8.280 nan 0.000 0.532 332 A N 0.305 123.242 122.820 0.194 0.000 1.873 332 A HA -0.102 4.217 4.320 -0.001 0.000 0.215 332 A C 2.476 180.137 177.584 0.128 0.000 1.186 332 A CA 1.804 53.931 52.037 0.151 0.000 0.616 332 A CB -1.263 17.824 19.000 0.144 0.000 0.823 332 A HN 0.387 nan 8.150 nan 0.000 0.442 333 A N -0.355 122.545 122.820 0.134 0.000 1.883 333 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 333 A C 2.454 180.114 177.584 0.127 0.000 1.186 333 A CA 2.238 54.371 52.037 0.161 0.000 0.624 333 A CB -1.009 18.159 19.000 0.279 0.000 0.822 333 A HN 0.467 nan 8.150 nan 0.000 0.444 334 S N -0.214 115.546 115.700 0.101 0.000 2.359 334 S HA -0.218 4.251 4.470 -0.001 0.000 0.224 334 S C 1.998 176.639 174.600 0.069 0.000 1.035 334 S CA 1.955 60.203 58.200 0.080 0.000 1.018 334 S CB -0.485 62.754 63.200 0.064 0.000 0.876 334 S HN 0.592 nan 8.310 nan 0.000 0.448 335 M N 0.621 120.270 119.600 0.081 0.000 2.149 335 M HA -0.096 4.384 4.480 -0.001 0.000 0.261 335 M C 2.104 178.419 176.300 0.025 0.000 1.064 335 M CA 1.125 56.459 55.300 0.056 0.000 1.102 335 M CB -0.643 31.998 32.600 0.068 0.000 1.369 335 M HN 0.145 nan 8.290 nan 0.000 0.408 336 V N 0.560 120.492 119.914 0.029 0.000 2.323 336 V HA -0.209 3.911 4.120 -0.001 0.000 0.244 336 V C 2.299 178.368 176.094 -0.041 0.000 1.041 336 V CA 1.459 63.755 62.300 -0.008 0.000 1.025 336 V CB -0.520 31.309 31.823 0.010 0.000 0.656 336 V HN 0.444 nan 8.190 nan 0.000 0.451 337 L N -0.498 120.710 121.223 -0.026 0.000 1.989 337 L HA -0.248 4.092 4.340 -0.001 0.000 0.211 337 L C 2.600 179.444 176.870 -0.044 0.000 1.071 337 L CA 1.918 56.729 54.840 -0.049 0.000 0.749 337 L CB -0.653 41.406 42.059 -0.001 0.000 0.890 337 L HN 0.259 nan 8.230 nan 0.000 0.431 338 K N 0.137 120.528 120.400 -0.015 0.000 2.020 338 K HA -0.282 4.038 4.320 -0.001 0.000 0.212 338 K C 1.788 178.369 176.600 -0.031 0.000 1.050 338 K CA 2.269 58.547 56.287 -0.015 0.000 0.929 338 K CB -0.268 32.234 32.500 0.003 0.000 0.714 338 K HN 0.222 nan 8.250 nan 0.000 0.443 339 D N -0.444 119.934 120.400 -0.037 0.000 2.123 339 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 339 D C 1.473 177.735 176.300 -0.063 0.000 0.992 339 D CA 1.583 55.553 54.000 -0.050 0.000 0.833 339 D CB 0.204 40.966 40.800 -0.063 0.000 0.954 339 D HN 0.136 nan 8.370 nan 0.000 0.455 340 V N -3.585 116.282 119.914 -0.078 0.000 3.647 340 V HA 0.473 4.592 4.120 -0.001 0.000 0.279 340 V C 1.365 177.405 176.094 -0.090 0.000 1.314 340 V CA 0.474 62.721 62.300 -0.089 0.000 1.125 340 V CB -0.246 31.508 31.823 -0.115 0.000 0.907 340 V HN 0.294 nan 8.190 nan 0.000 0.434 341 G N 0.935 109.688 108.800 -0.077 0.000 2.198 341 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.257 341 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.257 341 G C -0.205 174.644 174.900 -0.086 0.000 1.042 341 G CA 0.721 45.782 45.100 -0.065 0.000 0.791 341 G HN 0.628 nan 8.290 nan 0.000 0.502 342 L N -1.081 120.067 121.223 -0.126 0.000 2.365 342 L HA 0.710 5.049 4.340 -0.001 0.000 0.267 342 L C 0.772 177.592 176.870 -0.084 0.000 1.033 342 L CA -1.142 53.608 54.840 -0.149 0.000 0.802 342 L CB 1.159 43.038 42.059 -0.302 0.000 1.267 342 L HN 0.092 nan 8.230 nan 0.000 0.457 343 K N 0.147 120.513 120.400 -0.057 0.000 2.295 343 K HA 0.394 4.714 4.320 -0.001 0.000 0.239 343 K C 0.220 176.844 176.600 0.040 0.000 0.991 343 K CA -1.003 55.284 56.287 -0.001 0.000 0.845 343 K CB 1.922 34.428 32.500 0.009 0.000 1.197 343 K HN 0.383 nan 8.250 nan 0.000 0.441 344 K N 1.214 121.684 120.400 0.117 0.000 2.077 344 K HA -0.258 4.062 4.320 -0.001 0.000 0.213 344 K C 1.170 177.919 176.600 0.248 0.000 1.051 344 K CA 2.012 58.461 56.287 0.269 0.000 0.929 344 K CB -0.204 32.429 32.500 0.221 0.000 0.715 344 K HN 0.516 nan 8.250 nan 0.000 0.451 345 E N 1.046 121.329 120.200 0.139 0.000 2.472 345 E HA -0.096 4.253 4.350 -0.001 0.000 0.200 345 E C 1.092 177.745 176.600 0.089 0.000 1.046 345 E CA 0.787 57.258 56.400 0.118 0.000 0.871 345 E CB -0.060 29.684 29.700 0.075 0.000 0.806 345 E HN 0.288 nan 8.360 nan 0.000 0.533 346 D N 0.384 120.814 120.400 0.049 0.000 2.355 346 D HA -0.012 4.627 4.640 -0.001 0.000 0.218 346 D C 0.698 177.022 176.300 0.039 0.000 1.004 346 D CA 0.319 54.335 54.000 0.027 0.000 0.880 346 D CB 0.096 40.860 40.800 -0.060 0.000 0.911 346 D HN 0.327 nan 8.370 nan 0.000 0.528 347 I N -1.841 118.721 120.570 -0.012 0.000 2.336 347 I HA 0.529 4.698 4.170 -0.001 0.000 0.292 347 I C 0.975 177.065 176.117 -0.045 0.000 0.991 347 I CA -0.769 60.470 61.300 -0.102 0.000 1.227 347 I CB 1.911 39.639 38.000 -0.453 0.000 1.366 347 I HN -0.311 nan 8.210 nan 0.000 0.466 348 A N 6.911 129.719 122.820 -0.021 0.000 2.014 348 A HA 0.207 4.526 4.320 -0.001 0.000 0.218 348 A C 1.043 178.640 177.584 0.023 0.000 1.163 348 A CA 0.916 52.960 52.037 0.012 0.000 0.652 348 A CB 0.032 19.029 19.000 -0.005 0.000 0.808 348 A HN 0.837 nan 8.150 nan 0.000 0.449 349 M N -1.978 117.584 119.600 -0.064 0.000 2.322 349 M HA 0.377 4.856 4.480 -0.001 0.000 0.286 349 M C -2.169 174.072 176.300 -0.097 0.000 1.111 349 M CA -0.135 55.169 55.300 0.008 0.000 0.941 349 M CB 2.097 34.695 32.600 -0.003 0.000 1.671 349 M HN 0.341 nan 8.290 nan 0.000 0.470 350 W N 1.760 123.092 121.300 0.053 0.000 2.632 350 W HA 0.488 5.147 4.660 -0.001 0.000 0.328 350 W C -0.182 176.379 176.519 0.070 0.000 1.044 350 W CA -0.312 57.065 57.345 0.054 0.000 1.225 350 W CB 1.282 30.767 29.460 0.041 0.000 1.396 350 W HN 0.339 nan 8.180 nan 0.000 0.499 351 E N 2.925 123.295 120.200 0.284 0.000 2.255 351 E HA 0.265 4.615 4.350 -0.001 0.000 0.245 351 E C -1.195 175.524 176.600 0.198 0.000 0.909 351 E CA -0.582 55.944 56.400 0.211 0.000 0.747 351 E CB 1.678 31.476 29.700 0.163 0.000 1.215 351 E HN 0.146 nan 8.360 nan 0.000 0.424 352 V N 3.386 123.411 119.914 0.185 0.000 2.348 352 V HA 0.107 4.227 4.120 -0.001 0.000 0.270 352 V C 0.486 176.628 176.094 0.079 0.000 1.037 352 V CA -0.899 61.478 62.300 0.127 0.000 0.872 352 V CB 0.814 32.684 31.823 0.078 0.000 1.002 352 V HN 0.471 nan 8.190 nan 0.000 0.464 353 N N 4.022 122.755 118.700 0.054 0.000 2.454 353 N HA -0.032 4.707 4.740 -0.001 0.000 0.260 353 N C 0.391 175.887 175.510 -0.024 0.000 1.218 353 N CA 0.279 53.323 53.050 -0.011 0.000 0.904 353 N CB 0.547 39.001 38.487 -0.056 0.000 1.065 353 N HN 0.687 nan 8.380 nan 0.000 0.462 354 E N 2.934 123.104 120.200 -0.050 0.000 2.110 354 E HA 0.116 4.465 4.350 -0.001 0.000 0.300 354 E C 0.466 177.017 176.600 -0.082 0.000 1.278 354 E CA -0.373 56.029 56.400 0.004 0.000 1.365 354 E CB 0.036 29.787 29.700 0.085 0.000 1.283 354 E HN 0.674 nan 8.360 nan 0.000 0.490 355 A N 2.059 124.837 122.820 -0.070 0.000 1.873 355 A HA -0.041 4.279 4.320 -0.001 0.000 0.215 355 A C 0.431 177.700 177.584 -0.526 0.000 1.186 355 A CA 1.059 52.990 52.037 -0.177 0.000 0.616 355 A CB 0.086 19.136 19.000 0.083 0.000 0.823 355 A HN 0.353 nan 8.150 nan 0.000 0.442 356 F N -2.544 117.482 119.950 0.126 0.000 2.576 356 F HA 0.411 4.937 4.527 -0.001 0.000 0.313 356 F C 1.397 177.237 175.800 0.066 0.000 1.078 356 F CA -0.445 57.626 58.000 0.117 0.000 0.921 356 F CB 1.721 40.784 39.000 0.105 0.000 1.232 356 F HN -0.076 nan 8.300 nan 0.000 0.459 357 S N 1.124 116.987 115.700 0.272 0.000 2.389 357 S HA -0.265 4.204 4.470 -0.001 0.000 0.231 357 S C 2.060 176.645 174.600 -0.025 0.000 1.052 357 S CA 1.913 60.206 58.200 0.155 0.000 1.053 357 S CB -0.389 62.997 63.200 0.310 0.000 0.886 357 S HN 0.687 nan 8.310 nan 0.000 0.456 358 L N 1.830 123.108 121.223 0.093 0.000 2.043 358 L HA -0.129 4.210 4.340 -0.001 0.000 0.212 358 L C 2.149 178.989 176.870 -0.050 0.000 1.075 358 L CA 1.624 56.465 54.840 0.001 0.000 0.752 358 L CB -0.619 41.429 42.059 -0.017 0.000 0.891 358 L HN 0.150 nan 8.230 nan 0.000 0.432 359 V N -0.939 118.994 119.914 0.033 0.000 2.255 359 V HA -0.314 3.805 4.120 -0.001 0.000 0.247 359 V C 2.480 178.519 176.094 -0.092 0.000 1.051 359 V CA 1.887 64.192 62.300 0.008 0.000 1.018 359 V CB -0.617 31.297 31.823 0.152 0.000 0.641 359 V HN 0.403 nan 8.190 nan 0.000 0.445 360 V N -0.202 119.607 119.914 -0.174 0.000 2.287 360 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 360 V C 2.326 178.231 176.094 -0.314 0.000 1.053 360 V CA 2.021 64.153 62.300 -0.280 0.000 1.027 360 V CB -0.701 30.825 31.823 -0.495 0.000 0.646 360 V HN 0.446 nan 8.190 nan 0.000 0.447 361 L N 0.192 121.197 121.223 -0.362 0.000 2.079 361 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 361 L C 2.722 179.488 176.870 -0.175 0.000 1.081 361 L CA 1.554 56.242 54.840 -0.252 0.000 0.752 361 L CB -0.794 41.144 42.059 -0.202 0.000 0.896 361 L HN 0.385 nan 8.230 nan 0.000 0.433 362 A N -0.016 122.710 122.820 -0.156 0.000 1.898 362 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 362 A C 2.091 179.583 177.584 -0.152 0.000 1.181 362 A CA 1.594 53.549 52.037 -0.136 0.000 0.620 362 A CB -0.518 18.406 19.000 -0.127 0.000 0.819 362 A HN 0.463 nan 8.150 nan 0.000 0.442 363 N N -0.128 118.475 118.700 -0.163 0.000 2.142 363 N HA -0.074 4.665 4.740 -0.001 0.000 0.186 363 N C 1.773 177.140 175.510 -0.237 0.000 1.023 363 N CA 1.529 54.467 53.050 -0.187 0.000 0.852 363 N CB -0.250 38.142 38.487 -0.158 0.000 0.998 363 N HN 0.496 nan 8.380 nan 0.000 0.424 364 I N 1.635 122.064 120.570 -0.236 0.000 2.179 364 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 364 I C 2.605 178.603 176.117 -0.197 0.000 1.088 364 I CA 1.145 62.297 61.300 -0.247 0.000 1.357 364 I CB -0.161 37.719 38.000 -0.201 0.000 1.051 364 I HN 0.102 nan 8.210 nan 0.000 0.409 365 K N 0.836 121.141 120.400 -0.158 0.000 2.009 365 K HA -0.204 4.115 4.320 -0.001 0.000 0.210 365 K C 2.214 178.736 176.600 -0.129 0.000 1.049 365 K CA 1.784 57.996 56.287 -0.125 0.000 0.929 365 K CB -0.066 32.370 32.500 -0.105 0.000 0.714 365 K HN 0.180 nan 8.250 nan 0.000 0.440 366 M N 0.138 119.648 119.600 -0.149 0.000 2.254 366 M HA -0.071 4.409 4.480 -0.001 0.000 0.265 366 M C 1.698 177.899 176.300 -0.166 0.000 1.066 366 M CA 1.140 56.348 55.300 -0.153 0.000 1.123 366 M CB 0.173 32.662 32.600 -0.184 0.000 1.388 366 M HN 0.147 nan 8.290 nan 0.000 0.425 367 L N -0.135 120.965 121.223 -0.205 0.000 2.591 367 L HA 0.046 4.385 4.340 -0.001 0.000 0.228 367 L C -0.119 176.633 176.870 -0.196 0.000 1.133 367 L CA -0.021 54.688 54.840 -0.218 0.000 0.880 367 L CB -0.323 41.539 42.059 -0.328 0.000 1.033 367 L HN 0.300 nan 8.230 nan 0.000 0.450 368 E N 1.635 121.732 120.200 -0.172 0.000 2.160 368 E HA -0.233 4.116 4.350 -0.001 0.000 0.180 368 E C -0.239 176.266 176.600 -0.159 0.000 1.452 368 E CA 0.315 56.633 56.400 -0.136 0.000 0.683 368 E CB -1.671 27.977 29.700 -0.086 0.000 1.072 368 E HN 0.597 nan 8.360 nan 0.000 0.332 369 I N -2.684 117.740 120.570 -0.244 0.000 2.863 369 I HA 0.463 4.632 4.170 -0.001 0.000 0.311 369 I C 0.334 176.341 176.117 -0.184 0.000 1.026 369 I CA -1.308 59.825 61.300 -0.279 0.000 1.077 369 I CB 1.334 38.937 38.000 -0.662 0.000 1.262 369 I HN -0.179 nan 8.210 nan 0.000 0.461 370 D N 5.139 125.476 120.400 -0.104 0.000 2.346 370 D HA 0.178 4.818 4.640 -0.001 0.000 0.260 370 D C -1.489 174.790 176.300 -0.036 0.000 1.252 370 D CA -2.405 51.574 54.000 -0.036 0.000 0.895 370 D CB 1.023 41.839 40.800 0.025 0.000 1.097 370 D HN 0.334 nan 8.370 nan 0.000 0.489 371 P HA -0.148 nan 4.420 nan 0.000 0.226 371 P C 0.694 178.026 177.300 0.054 0.000 1.146 371 P CA 0.802 63.904 63.100 0.002 0.000 0.773 371 P CB 0.405 32.117 31.700 0.020 0.000 0.772 372 Q N -0.486 119.345 119.800 0.051 0.000 2.392 372 Q HA 0.080 4.419 4.340 -0.001 0.000 0.203 372 Q C 1.626 177.680 176.000 0.090 0.000 0.917 372 Q CA 0.577 56.418 55.803 0.063 0.000 0.939 372 Q CB 0.192 28.958 28.738 0.046 0.000 1.063 372 Q HN 0.420 nan 8.270 nan 0.000 0.516 373 K N 0.192 120.663 120.400 0.119 0.000 2.379 373 K HA 0.140 4.460 4.320 -0.001 0.000 0.194 373 K C 0.136 176.899 176.600 0.272 0.000 1.031 373 K CA 0.068 56.478 56.287 0.205 0.000 1.037 373 K CB 0.986 33.668 32.500 0.303 0.000 0.824 373 K HN -0.094 nan 8.250 nan 0.000 0.516 374 V N 3.018 123.048 119.914 0.193 0.000 2.407 374 V HA 0.092 4.212 4.120 -0.001 0.000 0.278 374 V C -0.169 176.047 176.094 0.205 0.000 1.037 374 V CA -0.854 61.573 62.300 0.212 0.000 0.900 374 V CB 1.107 32.989 31.823 0.097 0.000 0.983 374 V HN 0.424 nan 8.190 nan 0.000 0.459 375 N N 2.736 121.563 118.700 0.213 0.000 2.714 375 N HA -0.217 4.523 4.740 -0.001 0.000 0.253 375 N C 0.898 176.482 175.510 0.122 0.000 1.024 375 N CA 1.144 54.299 53.050 0.174 0.000 0.726 375 N CB -0.731 37.882 38.487 0.210 0.000 0.908 375 N HN 0.930 nan 8.380 nan 0.000 0.542 376 I N -3.159 117.487 120.570 0.128 0.000 2.493 376 I HA -0.136 4.033 4.170 -0.001 0.000 0.254 376 I C 0.695 176.846 176.117 0.057 0.000 1.160 376 I CA 1.464 62.817 61.300 0.088 0.000 1.445 376 I CB -0.111 37.939 38.000 0.084 0.000 1.086 376 I HN 0.113 nan 8.210 nan 0.000 0.433 377 N N 1.489 120.233 118.700 0.074 0.000 2.321 377 N HA 0.434 5.173 4.740 -0.001 0.000 0.242 377 N C 0.299 175.834 175.510 0.041 0.000 1.141 377 N CA 0.349 53.419 53.050 0.033 0.000 0.864 377 N CB 0.986 39.470 38.487 -0.005 0.000 1.100 377 N HN 0.639 nan 8.380 nan 0.000 0.510 378 G N -0.601 108.206 108.800 0.011 0.000 2.610 378 G HA2 0.224 4.183 3.960 -0.001 0.000 0.304 378 G HA3 0.224 4.183 3.960 -0.001 0.000 0.304 378 G C -0.266 174.620 174.900 -0.025 0.000 1.309 378 G CA -0.722 44.363 45.100 -0.024 0.000 0.906 378 G HN 0.548 nan 8.290 nan 0.000 0.521 379 G N -3.180 105.589 108.800 -0.051 0.000 2.428 379 G HA2 0.722 4.681 3.960 -0.001 0.000 0.305 379 G HA3 0.722 4.681 3.960 -0.001 0.000 0.305 379 G C 0.923 175.782 174.900 -0.068 0.000 1.260 379 G CA 1.225 46.301 45.100 -0.039 0.000 0.853 379 G HN 2.148 nan 8.290 nan 0.000 0.480 380 A N -0.783 121.991 122.820 -0.077 0.000 1.972 380 A HA 0.189 4.509 4.320 -0.001 0.000 0.219 380 A C 2.545 180.089 177.584 -0.066 0.000 1.169 380 A CA 2.558 54.534 52.037 -0.103 0.000 0.635 380 A CB -0.675 18.165 19.000 -0.267 0.000 0.810 380 A HN 1.125 nan 8.150 nan 0.000 0.446 381 V N 0.741 120.624 119.914 -0.052 0.000 2.324 381 V HA -0.263 3.856 4.120 -0.001 0.000 0.250 381 V C 2.791 178.744 176.094 -0.236 0.000 1.060 381 V CA 2.539 64.810 62.300 -0.049 0.000 1.042 381 V CB -0.574 31.284 31.823 0.059 0.000 0.650 381 V HN 0.831 nan 8.190 nan 0.000 0.450 382 S N -2.122 113.325 115.700 -0.423 0.000 2.506 382 S HA 0.219 4.689 4.470 -0.001 0.000 0.219 382 S C 1.635 176.123 174.600 -0.188 0.000 1.031 382 S CA 0.023 57.786 58.200 -0.729 0.000 0.911 382 S CB 0.031 62.633 63.200 -0.996 0.000 0.812 382 S HN 0.440 nan 8.310 nan 0.000 0.497 383 L N 1.437 122.604 121.223 -0.093 0.000 2.375 383 L HA 0.366 4.705 4.340 -0.001 0.000 0.215 383 L C 1.399 178.283 176.870 0.024 0.000 1.108 383 L CA 0.572 55.413 54.840 0.001 0.000 0.830 383 L CB -0.729 41.304 42.059 -0.043 0.000 0.959 383 L HN 0.652 nan 8.230 nan 0.000 0.457 384 G N -0.338 108.471 108.800 0.014 0.000 2.661 384 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.685 384 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.685 384 G C -0.734 174.231 174.900 0.108 0.000 1.298 384 G CA -0.510 44.626 45.100 0.059 0.000 0.855 384 G HN 0.407 nan 8.290 nan 0.000 0.560 385 H N 0.784 119.841 119.070 -0.021 0.000 2.699 385 H HA 0.454 5.009 4.556 -0.001 0.000 0.256 385 H C -2.689 172.623 175.328 -0.026 0.000 1.376 385 H CA -1.622 54.407 56.048 -0.031 0.000 1.549 385 H CB 1.644 31.369 29.762 -0.063 0.000 1.686 385 H HN 0.360 nan 8.280 nan 0.000 0.550 386 P HA 0.010 nan 4.420 nan 0.000 0.274 386 P C 1.120 178.391 177.300 -0.050 0.000 1.291 386 P CA -0.335 62.760 63.100 -0.009 0.000 0.815 386 P CB 0.620 32.342 31.700 0.036 0.000 0.897 387 I N 3.266 123.699 120.570 -0.229 0.000 2.113 387 I HA -0.216 3.953 4.170 -0.001 0.000 0.242 387 I C 2.339 178.428 176.117 -0.046 0.000 1.064 387 I CA 2.054 63.183 61.300 -0.284 0.000 1.320 387 I CB -2.101 35.729 38.000 -0.284 0.000 1.028 387 I HN 0.396 nan 8.210 nan 0.000 0.406 388 G N -0.726 108.055 108.800 -0.033 0.000 2.534 388 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 388 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 388 G C 1.662 176.581 174.900 0.031 0.000 1.128 388 G CA 0.370 45.470 45.100 -0.000 0.000 0.784 388 G HN 0.321 nan 8.290 nan 0.000 0.542 389 M N 0.482 120.111 119.600 0.048 0.000 2.394 389 M HA 0.054 4.533 4.480 -0.001 0.000 0.266 389 M C 2.393 178.744 176.300 0.085 0.000 1.098 389 M CA 0.836 56.174 55.300 0.063 0.000 1.149 389 M CB -0.020 32.617 32.600 0.062 0.000 1.369 389 M HN 0.178 nan 8.290 nan 0.000 0.450 390 S N 0.866 116.645 115.700 0.131 0.000 2.370 390 S HA -0.091 4.378 4.470 -0.001 0.000 0.226 390 S C 1.869 176.510 174.600 0.068 0.000 1.033 390 S CA 1.409 59.676 58.200 0.111 0.000 1.011 390 S CB -0.884 62.397 63.200 0.134 0.000 0.852 390 S HN 0.747 nan 8.310 nan 0.000 0.457 391 G N 1.170 110.015 108.800 0.074 0.000 2.442 391 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.219 391 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.219 391 G C 1.457 176.388 174.900 0.052 0.000 1.141 391 G CA 0.995 46.129 45.100 0.057 0.000 0.763 391 G HN 0.597 nan 8.290 nan 0.000 0.554 392 A N 0.336 123.189 122.820 0.054 0.000 1.935 392 A HA 0.174 4.493 4.320 -0.001 0.000 0.214 392 A C 2.270 179.897 177.584 0.073 0.000 1.178 392 A CA 1.450 53.520 52.037 0.054 0.000 0.640 392 A CB -0.364 18.666 19.000 0.050 0.000 0.825 392 A HN 0.343 nan 8.150 nan 0.000 0.447 393 R N 0.713 121.260 120.500 0.079 0.000 2.091 393 R HA -0.156 4.184 4.340 -0.001 0.000 0.238 393 R C 2.064 178.441 176.300 0.128 0.000 1.136 393 R CA 2.071 58.229 56.100 0.097 0.000 0.959 393 R CB -0.579 29.766 30.300 0.075 0.000 0.856 393 R HN 0.694 nan 8.270 nan 0.000 0.437 394 I N -1.898 118.735 120.570 0.105 0.000 2.353 394 I HA -0.111 4.059 4.170 -0.001 0.000 0.248 394 I C 1.840 178.036 176.117 0.132 0.000 1.119 394 I CA 0.922 62.299 61.300 0.128 0.000 1.417 394 I CB -0.393 37.661 38.000 0.091 0.000 1.078 394 I HN -0.077 nan 8.210 nan 0.000 0.421 395 V N 2.582 122.551 119.914 0.092 0.000 2.307 395 V HA -0.141 3.979 4.120 -0.001 0.000 0.245 395 V C 2.968 179.104 176.094 0.069 0.000 1.045 395 V CA 2.190 64.529 62.300 0.065 0.000 1.024 395 V CB -1.672 30.176 31.823 0.042 0.000 0.651 395 V HN 0.624 nan 8.190 nan 0.000 0.449 396 G N -0.887 107.974 108.800 0.101 0.000 2.440 396 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.218 396 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.218 396 G C 1.472 176.496 174.900 0.207 0.000 1.154 396 G CA 1.432 46.614 45.100 0.136 0.000 0.767 396 G HN 0.638 nan 8.290 nan 0.000 0.552 397 H N 0.389 119.534 119.070 0.125 0.000 2.357 397 H HA 0.117 4.672 4.556 -0.001 0.000 0.301 397 H C 2.568 177.933 175.328 0.061 0.000 1.082 397 H CA 1.305 57.425 56.048 0.120 0.000 1.342 397 H CB -0.244 29.588 29.762 0.117 0.000 1.389 397 H HN 0.280 nan 8.280 nan 0.000 0.511 398 L N -0.720 120.488 121.223 -0.026 0.000 2.017 398 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 398 L C 2.471 179.256 176.870 -0.140 0.000 1.073 398 L CA 1.803 56.584 54.840 -0.099 0.000 0.745 398 L CB -0.801 41.239 42.059 -0.032 0.000 0.894 398 L HN 0.318 nan 8.230 nan 0.000 0.432 399 T N -1.644 112.837 114.554 -0.122 0.000 2.714 399 T HA -0.293 4.056 4.350 -0.001 0.000 0.268 399 T C 1.622 176.135 174.700 -0.313 0.000 1.036 399 T CA 2.052 64.025 62.100 -0.212 0.000 1.148 399 T CB -0.333 68.387 68.868 -0.247 0.000 0.856 399 T HN 0.482 nan 8.240 nan 0.000 0.462 400 H N -0.496 118.480 119.070 -0.158 0.000 2.451 400 H HA 0.473 5.028 4.556 -0.001 0.000 0.294 400 H C 2.318 177.499 175.328 -0.244 0.000 1.028 400 H CA 0.739 56.681 56.048 -0.178 0.000 1.349 400 H CB 0.008 29.674 29.762 -0.159 0.000 1.444 400 H HN 0.343 nan 8.280 nan 0.000 0.538 401 A N 0.663 123.329 122.820 -0.256 0.000 2.072 401 A HA 0.116 4.435 4.320 -0.001 0.000 0.216 401 A C 0.794 178.269 177.584 -0.182 0.000 1.156 401 A CA 0.073 51.936 52.037 -0.291 0.000 0.701 401 A CB -0.308 18.391 19.000 -0.501 0.000 0.816 401 A HN 0.166 nan 8.150 nan 0.000 0.458 402 L N 0.647 121.774 121.223 -0.160 0.000 2.439 402 L HA 0.183 4.522 4.340 -0.001 0.000 0.269 402 L C 0.059 176.862 176.870 -0.111 0.000 1.179 402 L CA -0.313 54.453 54.840 -0.123 0.000 0.828 402 L CB 0.838 42.824 42.059 -0.122 0.000 1.106 402 L HN 0.167 nan 8.230 nan 0.000 0.467 403 K N 1.630 121.972 120.400 -0.096 0.000 2.098 403 K HA 0.204 4.523 4.320 -0.001 0.000 0.257 403 K C -0.339 176.200 176.600 -0.102 0.000 0.999 403 K CA -0.609 55.625 56.287 -0.088 0.000 0.924 403 K CB 0.586 33.044 32.500 -0.070 0.000 1.028 403 K HN 0.416 nan 8.250 nan 0.000 0.466 404 Q N 0.671 120.414 119.800 -0.095 0.000 2.368 404 Q HA -0.123 4.216 4.340 -0.001 0.000 0.331 404 Q C 0.723 176.648 176.000 -0.125 0.000 1.086 404 Q CA 1.593 57.333 55.803 -0.105 0.000 1.031 404 Q CB -0.024 28.665 28.738 -0.082 0.000 1.125 404 Q HN 0.836 nan 8.270 nan 0.000 0.389 405 G N 3.109 111.808 108.800 -0.167 0.000 2.328 405 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.256 405 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.256 405 G C -0.149 174.552 174.900 -0.332 0.000 1.014 405 G CA 0.496 45.459 45.100 -0.228 0.000 0.620 405 G HN 0.687 nan 8.290 nan 0.000 0.530 406 E N -0.238 119.817 120.200 -0.241 0.000 2.383 406 E HA 0.434 4.783 4.350 -0.001 0.000 0.264 406 E C -0.650 175.784 176.600 -0.276 0.000 1.050 406 E CA -0.258 56.017 56.400 -0.208 0.000 0.896 406 E CB 0.469 30.104 29.700 -0.109 0.000 0.982 406 E HN 0.350 nan 8.360 nan 0.000 0.424 407 Y N 0.009 120.248 120.300 -0.102 0.000 2.330 407 Y HA 0.434 4.983 4.550 -0.002 0.000 0.336 407 Y C 0.712 176.500 175.900 -0.186 0.000 1.036 407 Y CA -0.481 57.539 58.100 -0.134 0.000 1.125 407 Y CB 1.994 40.370 38.460 -0.140 0.000 1.194 407 Y HN 0.496 nan 8.280 nan 0.000 0.469 408 G N 3.318 112.106 108.800 -0.021 0.000 2.470 408 G HA2 0.539 4.499 3.960 -0.001 0.000 0.320 408 G HA3 0.539 4.499 3.960 -0.001 0.000 0.320 408 G C -2.104 172.692 174.900 -0.173 0.000 1.245 408 G CA -0.568 44.457 45.100 -0.125 0.000 0.935 408 G HN 0.443 nan 8.290 nan 0.000 0.476 409 L N 2.598 123.621 121.223 -0.333 0.000 2.319 409 L HA 0.831 5.171 4.340 -0.001 0.000 0.281 409 L C 0.043 176.862 176.870 -0.085 0.000 1.005 409 L CA -1.347 53.317 54.840 -0.294 0.000 0.828 409 L CB 1.103 42.798 42.059 -0.607 0.000 1.227 409 L HN 0.658 nan 8.230 nan 0.000 0.415 410 A N 3.841 126.667 122.820 0.011 0.000 2.276 410 A HA 0.813 5.132 4.320 -0.001 0.000 0.316 410 A C -0.277 177.372 177.584 0.109 0.000 1.229 410 A CA 0.022 52.108 52.037 0.081 0.000 0.851 410 A CB 0.576 19.619 19.000 0.071 0.000 1.165 410 A HN 0.957 nan 8.150 nan 0.000 0.513 411 S N 1.906 117.691 115.700 0.142 0.000 2.570 411 S HA 0.841 5.310 4.470 -0.001 0.000 0.286 411 S C -0.766 173.902 174.600 0.113 0.000 1.099 411 S CA -0.599 57.683 58.200 0.136 0.000 0.913 411 S CB 1.447 64.747 63.200 0.166 0.000 1.085 411 S HN 1.306 nan 8.310 nan 0.000 0.480 412 I N 1.594 122.228 120.570 0.107 0.000 2.710 412 I HA 0.500 4.669 4.170 -0.001 0.000 0.290 412 I C -0.503 175.686 176.117 0.119 0.000 1.318 412 I CA -0.699 60.659 61.300 0.098 0.000 1.045 412 I CB 1.329 39.373 38.000 0.075 0.000 1.307 412 I HN 1.222 nan 8.210 nan 0.000 0.424 413 C N 4.739 124.130 119.300 0.151 0.000 2.365 413 C HA 0.755 5.214 4.460 -0.001 0.000 0.374 413 C C -0.394 174.663 174.990 0.111 0.000 1.318 413 C CA -0.441 58.691 59.018 0.190 0.000 2.239 413 C CB 0.904 28.858 27.740 0.357 0.000 2.144 413 C HN 0.874 nan 8.230 nan 0.000 0.581 414 N N -0.540 118.198 118.700 0.063 0.000 2.367 414 N HA 0.360 5.099 4.740 -0.001 0.000 0.278 414 N C -0.387 175.016 175.510 -0.178 0.000 1.117 414 N CA -0.195 52.818 53.050 -0.062 0.000 0.867 414 N CB 1.513 39.993 38.487 -0.011 0.000 1.649 414 N HN 1.188 nan 8.380 nan 0.000 0.479 415 G N -0.430 108.180 108.800 -0.317 0.000 2.257 415 G HA2 0.306 4.265 3.960 -0.001 0.000 0.235 415 G HA3 0.306 4.265 3.960 -0.001 0.000 0.235 415 G C 1.193 176.051 174.900 -0.071 0.000 1.225 415 G CA 0.731 45.652 45.100 -0.299 0.000 0.878 415 G HN 1.495 nan 8.290 nan 0.000 0.505 416 G N 0.380 109.207 108.800 0.043 0.000 2.218 416 G HA2 0.246 4.206 3.960 -0.001 0.000 0.216 416 G HA3 0.246 4.206 3.960 -0.001 0.000 0.216 416 G C 1.363 176.337 174.900 0.123 0.000 0.994 416 G CA 0.849 46.042 45.100 0.155 0.000 0.637 416 G HN 2.668 nan 8.290 nan 0.000 0.505 417 G N -0.965 107.932 108.800 0.161 0.000 2.148 417 G HA2 0.330 4.290 3.960 -0.001 0.000 0.203 417 G HA3 0.330 4.290 3.960 -0.001 0.000 0.203 417 G C 1.118 176.110 174.900 0.153 0.000 0.993 417 G CA 0.891 46.098 45.100 0.179 0.000 0.661 417 G HN 1.994 nan 8.290 nan 0.000 0.518 418 G N -0.682 108.197 108.800 0.132 0.000 2.488 418 G HA2 0.975 4.934 3.960 -0.001 0.000 0.318 418 G HA3 0.975 4.934 3.960 -0.001 0.000 0.318 418 G C -0.141 174.842 174.900 0.139 0.000 1.188 418 G CA 0.142 45.309 45.100 0.110 0.000 0.944 418 G HN 1.692 nan 8.290 nan 0.000 0.495 419 A N -0.435 122.459 122.820 0.122 0.000 2.604 419 A HA 0.780 5.099 4.320 -0.001 0.000 0.295 419 A C -0.459 177.191 177.584 0.109 0.000 1.067 419 A CA -0.502 51.610 52.037 0.126 0.000 0.683 419 A CB 1.391 20.482 19.000 0.152 0.000 1.281 419 A HN 0.981 nan 8.150 nan 0.000 0.407 420 S N -0.473 115.288 115.700 0.101 0.000 2.607 420 S HA 0.934 5.403 4.470 -0.001 0.000 0.303 420 S C -0.262 174.406 174.600 0.112 0.000 1.086 420 S CA 0.022 58.282 58.200 0.101 0.000 0.995 420 S CB 1.829 65.071 63.200 0.070 0.000 1.084 420 S HN 1.993 nan 8.310 nan 0.000 0.507 421 A N 1.877 124.774 122.820 0.128 0.000 2.549 421 A HA 0.845 5.164 4.320 -0.001 0.000 0.297 421 A C -1.202 176.473 177.584 0.151 0.000 1.061 421 A CA -0.593 51.521 52.037 0.128 0.000 0.690 421 A CB 1.571 20.649 19.000 0.130 0.000 1.287 421 A HN 0.808 nan 8.150 nan 0.000 0.402 422 M N 2.032 121.707 119.600 0.125 0.000 2.386 422 M HA 0.692 5.171 4.480 -0.001 0.000 0.293 422 M C -2.300 174.047 176.300 0.078 0.000 1.120 422 M CA -0.867 54.524 55.300 0.152 0.000 0.909 422 M CB 1.865 34.543 32.600 0.129 0.000 1.661 422 M HN 0.772 nan 8.290 nan 0.000 0.452 423 L N 6.788 128.056 121.223 0.075 0.000 2.305 423 L HA 0.744 5.083 4.340 -0.001 0.000 0.284 423 L C -1.182 175.727 176.870 0.066 0.000 1.013 423 L CA -0.386 54.466 54.840 0.019 0.000 0.819 423 L CB 1.395 43.433 42.059 -0.036 0.000 1.227 423 L HN 0.742 nan 8.230 nan 0.000 0.417 424 I N 1.343 121.947 120.570 0.056 0.000 2.797 424 I HA 0.654 4.824 4.170 -0.001 0.000 0.307 424 I C -1.116 175.039 176.117 0.062 0.000 1.033 424 I CA -0.620 60.712 61.300 0.053 0.000 1.071 424 I CB 1.962 39.968 38.000 0.011 0.000 1.255 424 I HN 0.740 nan 8.210 nan 0.000 0.445 425 Q N 3.368 123.161 119.800 -0.012 0.000 2.347 425 Q HA 0.421 4.760 4.340 -0.001 0.000 0.271 425 Q C -1.413 174.489 176.000 -0.164 0.000 1.064 425 Q CA -0.880 54.824 55.803 -0.165 0.000 0.800 425 Q CB 2.172 30.703 28.738 -0.343 0.000 1.304 425 Q HN 0.617 nan 8.270 nan 0.000 0.438 426 K N 0.000 120.286 120.400 -0.190 0.000 2.780 426 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 426 K CA 0.000 56.185 56.287 -0.170 0.000 0.838 426 K CB 0.000 32.417 32.500 -0.139 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543