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 2ib8_1_B DATA FIRST_RESID 37 DATA SEQUENCE PTLKEVVIVS ATRTPIGSFL GSLSLLPATK LGSIAIQGAI EKAGIPKEEV DATA SEQUENCE KEAYMGNVLQ GGEGQAPTRQ AVLGAGLPIS TPCTTINKVC ASGMKAIMMA DATA SEQUENCE SQSLMCGHQD VMVAGGMESM SNVPYVMNRG STPYGGVKLE DLIVKDGLTD DATA SEQUENCE VYNKIHMGSC AENTAKKLNI ARNEQDAYAI NSYTRSKAAW EAGKFGNEVI DATA SEQUENCE PVTVTVKGQP DVVVKEDEEY KRVDFSKVPK LKTVFQKENG TVTAANASTL DATA SEQUENCE NDGAAALVLM TADAAKRLNV TPLARIVAFA DAAVEPIDFP IAPVYAASMV DATA SEQUENCE LKDVGLKKED IAMWEVNEAF SLVVLANIKM LEIDPQKVNI NGGAVSLGHP DATA SEQUENCE IGMSGARIVG HLTHALKQGE YGLASICNGG GGASAMLIQK L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 37 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.296 177.300 -0.006 0.000 1.155 37 P CA 0.000 63.101 63.100 0.001 0.000 0.800 37 P CB 0.000 31.703 31.700 0.004 0.000 0.726 38 T N 0.503 115.052 114.554 -0.009 0.000 2.918 38 T HA 0.562 4.912 4.350 -0.000 0.000 0.283 38 T C 0.134 174.822 174.700 -0.019 0.000 1.001 38 T CA -0.697 61.395 62.100 -0.013 0.000 1.041 38 T CB 0.270 69.131 68.868 -0.011 0.000 1.028 38 T HN 0.314 nan 8.240 nan 0.000 0.511 39 L N 3.811 125.020 121.223 -0.023 0.000 2.499 39 L HA 0.238 4.578 4.340 -0.000 0.000 0.273 39 L C 0.889 177.746 176.870 -0.021 0.000 1.195 39 L CA 0.027 54.851 54.840 -0.027 0.000 0.882 39 L CB 0.302 42.344 42.059 -0.028 0.000 1.133 39 L HN 0.590 nan 8.230 nan 0.000 0.483 40 K N 2.693 123.081 120.400 -0.020 0.000 2.154 40 K HA 0.187 4.506 4.320 -0.000 0.000 0.264 40 K C -0.143 176.455 176.600 -0.003 0.000 1.008 40 K CA -0.562 55.718 56.287 -0.012 0.000 0.937 40 K CB 0.951 33.443 32.500 -0.014 0.000 1.002 40 K HN 0.493 nan 8.250 nan 0.000 0.469 41 E N 1.702 121.901 120.200 -0.002 0.000 2.313 41 E HA 0.147 4.497 4.350 -0.000 0.000 0.276 41 E C -1.193 175.413 176.600 0.010 0.000 1.031 41 E CA -0.535 55.867 56.400 0.004 0.000 0.857 41 E CB 0.999 30.698 29.700 -0.001 0.000 1.040 41 E HN 0.159 nan 8.360 nan 0.000 0.408 42 V N 5.336 125.265 119.914 0.024 0.000 2.495 42 V HA 0.352 4.472 4.120 -0.000 0.000 0.298 42 V C -0.141 175.966 176.094 0.021 0.000 1.031 42 V CA -0.693 61.624 62.300 0.029 0.000 0.871 42 V CB 1.421 33.281 31.823 0.061 0.000 0.988 42 V HN 0.568 nan 8.190 nan 0.000 0.432 43 V N 2.906 122.823 119.914 0.005 0.000 2.914 43 V HA 0.691 4.811 4.120 -0.000 0.000 0.314 43 V C -0.549 175.536 176.094 -0.015 0.000 1.084 43 V CA -0.925 61.371 62.300 -0.008 0.000 0.963 43 V CB 2.057 33.869 31.823 -0.017 0.000 1.025 43 V HN 0.651 nan 8.190 nan 0.000 0.432 44 I N 3.656 124.210 120.570 -0.027 0.000 2.325 44 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 44 I C 1.116 177.204 176.117 -0.048 0.000 1.019 44 I CA -0.303 60.974 61.300 -0.038 0.000 1.302 44 I CB 1.809 39.778 38.000 -0.052 0.000 1.401 44 I HN 0.751 nan 8.210 nan 0.000 0.485 45 V N 2.163 122.056 119.914 -0.036 0.000 3.125 45 V HA 0.246 4.366 4.120 -0.000 0.000 0.249 45 V C 0.655 176.732 176.094 -0.028 0.000 1.113 45 V CA 0.726 63.007 62.300 -0.032 0.000 1.106 45 V CB -0.070 31.741 31.823 -0.020 0.000 0.768 45 V HN 0.733 nan 8.190 nan 0.000 0.468 46 S N -0.752 114.935 115.700 -0.021 0.000 2.596 46 S HA 0.893 5.363 4.470 -0.000 0.000 0.270 46 S C -0.797 173.812 174.600 0.015 0.000 1.155 46 S CA -0.106 58.097 58.200 0.005 0.000 0.827 46 S CB 1.805 65.026 63.200 0.035 0.000 1.130 46 S HN 1.758 nan 8.310 nan 0.000 0.467 47 A N 0.858 123.729 122.820 0.085 0.000 2.456 47 A HA 0.805 5.125 4.320 -0.000 0.000 0.288 47 A C -0.580 177.156 177.584 0.253 0.000 1.042 47 A CA -0.463 51.652 52.037 0.130 0.000 0.738 47 A CB 1.531 20.566 19.000 0.058 0.000 1.266 47 A HN 1.008 nan 8.150 nan 0.000 0.407 48 T N 1.339 115.983 114.554 0.151 0.000 2.909 48 T HA 0.796 5.146 4.350 -0.000 0.000 0.299 48 T C -0.754 174.002 174.700 0.093 0.000 1.073 48 T CA -0.552 61.619 62.100 0.119 0.000 0.999 48 T CB 1.114 70.033 68.868 0.086 0.000 1.098 48 T HN 1.137 nan 8.240 nan 0.000 0.477 49 R N 0.505 121.054 120.500 0.083 0.000 2.774 49 R HA 0.722 5.062 4.340 -0.000 0.000 0.272 49 R C -0.375 175.965 176.300 0.066 0.000 1.000 49 R CA -0.937 55.206 56.100 0.072 0.000 0.906 49 R CB 0.764 31.109 30.300 0.075 0.000 1.227 49 R HN 0.664 nan 8.270 nan 0.000 0.468 50 T N -0.592 113.995 114.554 0.057 0.000 2.813 50 T HA 0.327 4.677 4.350 -0.000 0.000 0.297 50 T C -2.085 172.653 174.700 0.064 0.000 1.036 50 T CA -1.281 60.852 62.100 0.054 0.000 1.044 50 T CB 0.611 69.501 68.868 0.038 0.000 0.993 50 T HN 0.394 nan 8.240 nan 0.000 0.535 51 P HA 0.262 nan 4.420 nan 0.000 0.270 51 P C -0.465 176.855 177.300 0.033 0.000 1.223 51 P CA -0.312 62.823 63.100 0.058 0.000 0.785 51 P CB 0.247 31.953 31.700 0.010 0.000 0.923 52 I N 0.986 121.574 120.570 0.029 0.000 2.315 52 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 52 I C 1.145 177.270 176.117 0.013 0.000 1.006 52 I CA -0.083 61.234 61.300 0.027 0.000 1.265 52 I CB 0.856 38.880 38.000 0.039 0.000 1.387 52 I HN 0.311 nan 8.210 nan 0.000 0.475 53 G N 4.075 112.884 108.800 0.015 0.000 2.420 53 G HA2 0.394 4.354 3.960 -0.000 0.000 0.284 53 G HA3 0.394 4.354 3.960 -0.000 0.000 0.284 53 G C -0.277 174.644 174.900 0.036 0.000 1.177 53 G CA -0.306 44.798 45.100 0.008 0.000 0.841 53 G HN 0.568 nan 8.290 nan 0.000 0.527 54 S N -0.004 115.716 115.700 0.033 0.000 2.593 54 S HA 0.237 4.707 4.470 -0.000 0.000 0.269 54 S C -0.052 174.623 174.600 0.125 0.000 1.334 54 S CA -0.405 57.843 58.200 0.079 0.000 1.015 54 S CB 0.720 63.954 63.200 0.057 0.000 0.912 54 S HN 0.441 nan 8.310 nan 0.000 0.541 55 F N 2.709 122.661 119.950 0.003 0.000 2.593 55 F HA 0.085 4.612 4.527 -0.000 0.000 0.393 55 F C 0.968 176.767 175.800 -0.002 0.000 1.037 55 F CA -0.233 57.768 58.000 0.001 0.000 1.195 55 F CB -0.834 38.173 39.000 0.011 0.000 1.034 55 F HN 0.505 nan 8.300 nan 0.000 0.552 56 L N 4.545 125.507 121.223 -0.435 0.000 3.843 56 L HA -0.296 4.044 4.340 -0.000 0.000 0.411 56 L C 0.915 177.691 176.870 -0.158 0.000 1.205 56 L CA 0.464 55.084 54.840 -0.368 0.000 0.945 56 L CB -2.333 39.445 42.059 -0.469 0.000 1.929 56 L HN 0.832 nan 8.230 nan 0.000 0.934 57 G N -0.366 108.380 108.800 -0.090 0.000 3.134 57 G HA2 0.394 4.354 3.960 -0.000 0.000 0.158 57 G HA3 0.394 4.354 3.960 -0.000 0.000 0.158 57 G C 1.005 175.874 174.900 -0.051 0.000 1.334 57 G CA 0.430 45.498 45.100 -0.053 0.000 1.001 57 G HN 0.290 nan 8.290 nan 0.000 0.600 58 S N -0.594 115.080 115.700 -0.043 0.000 2.419 58 S HA 0.005 4.475 4.470 -0.000 0.000 0.233 58 S C 1.859 176.437 174.600 -0.036 0.000 1.016 58 S CA 1.090 59.264 58.200 -0.043 0.000 0.974 58 S CB -0.248 62.922 63.200 -0.050 0.000 0.786 58 S HN 0.255 nan 8.310 nan 0.000 0.492 59 L N 1.979 123.184 121.223 -0.030 0.000 2.728 59 L HA 0.272 4.612 4.340 -0.000 0.000 0.238 59 L C 2.166 179.019 176.870 -0.028 0.000 1.143 59 L CA 0.388 55.214 54.840 -0.023 0.000 0.937 59 L CB -0.042 42.011 42.059 -0.011 0.000 1.225 59 L HN 0.422 nan 8.230 nan 0.000 0.507 60 S N -0.089 115.584 115.700 -0.045 0.000 2.469 60 S HA -0.096 4.374 4.470 -0.000 0.000 0.238 60 S C 1.667 176.234 174.600 -0.055 0.000 0.998 60 S CA 0.749 58.910 58.200 -0.064 0.000 0.957 60 S CB -0.348 62.786 63.200 -0.110 0.000 0.764 60 S HN 0.480 nan 8.310 nan 0.000 0.514 61 L N 0.382 121.579 121.223 -0.042 0.000 2.478 61 L HA 0.285 4.625 4.340 -0.000 0.000 0.223 61 L C 0.464 177.320 176.870 -0.023 0.000 1.140 61 L CA 0.259 55.080 54.840 -0.033 0.000 0.842 61 L CB -0.361 41.681 42.059 -0.028 0.000 0.953 61 L HN 0.284 nan 8.230 nan 0.000 0.452 62 L N 0.887 122.098 121.223 -0.020 0.000 2.289 62 L HA 0.364 4.704 4.340 -0.000 0.000 0.285 62 L C -2.171 174.693 176.870 -0.010 0.000 1.049 62 L CA -2.064 52.769 54.840 -0.012 0.000 0.804 62 L CB 0.959 43.014 42.059 -0.007 0.000 1.195 62 L HN -0.234 nan 8.230 nan 0.000 0.428 63 P HA 0.060 nan 4.420 nan 0.000 0.272 63 P C 0.348 177.647 177.300 -0.001 0.000 1.223 63 P CA -0.183 62.914 63.100 -0.005 0.000 0.784 63 P CB 0.895 32.592 31.700 -0.004 0.000 0.923 64 A N 2.400 125.220 122.820 -0.001 0.000 1.927 64 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 64 A C 2.023 179.610 177.584 0.005 0.000 1.185 64 A CA 2.878 54.917 52.037 0.002 0.000 0.639 64 A CB -2.205 16.794 19.000 -0.001 0.000 0.820 64 A HN 0.667 nan 8.150 nan 0.000 0.451 65 T N -2.141 112.415 114.554 0.005 0.000 2.833 65 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 65 T C 1.806 176.512 174.700 0.009 0.000 1.054 65 T CA 1.782 63.886 62.100 0.007 0.000 1.135 65 T CB -0.196 68.675 68.868 0.006 0.000 0.869 65 T HN 0.414 nan 8.240 nan 0.000 0.466 66 K N 1.453 121.857 120.400 0.007 0.000 2.062 66 K HA 0.184 4.504 4.320 -0.000 0.000 0.205 66 K C 2.203 178.809 176.600 0.010 0.000 1.051 66 K CA 1.012 57.303 56.287 0.007 0.000 0.941 66 K CB -0.892 31.610 32.500 0.004 0.000 0.719 66 K HN 0.457 nan 8.250 nan 0.000 0.440 67 L N -0.084 121.145 121.223 0.010 0.000 2.042 67 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 67 L C 2.449 179.330 176.870 0.019 0.000 1.076 67 L CA 1.557 56.406 54.840 0.015 0.000 0.749 67 L CB -1.144 40.924 42.059 0.014 0.000 0.893 67 L HN 0.456 nan 8.230 nan 0.000 0.432 68 G N -0.659 108.151 108.800 0.017 0.000 2.529 68 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 68 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 68 G C 1.744 176.656 174.900 0.020 0.000 1.177 68 G CA 1.188 46.300 45.100 0.020 0.000 0.773 68 G HN 0.368 nan 8.290 nan 0.000 0.573 69 S N 0.396 116.106 115.700 0.017 0.000 2.368 69 S HA -0.050 4.420 4.470 -0.000 0.000 0.225 69 S C 2.313 176.924 174.600 0.018 0.000 1.030 69 S CA 1.030 59.240 58.200 0.016 0.000 0.999 69 S CB -0.232 62.976 63.200 0.013 0.000 0.844 69 S HN 0.392 nan 8.310 nan 0.000 0.459 70 I N 1.587 122.168 120.570 0.019 0.000 2.179 70 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 70 I C 2.653 178.786 176.117 0.028 0.000 1.088 70 I CA 1.205 62.518 61.300 0.022 0.000 1.357 70 I CB -0.449 37.564 38.000 0.021 0.000 1.051 70 I HN 0.266 nan 8.210 nan 0.000 0.409 71 A N 0.839 123.677 122.820 0.030 0.000 1.902 71 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 71 A C 2.307 179.911 177.584 0.035 0.000 1.181 71 A CA 1.466 53.526 52.037 0.037 0.000 0.623 71 A CB -0.789 18.235 19.000 0.039 0.000 0.818 71 A HN 0.371 nan 8.150 nan 0.000 0.443 72 I N -0.830 119.757 120.570 0.028 0.000 2.179 72 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 72 I C 2.823 178.953 176.117 0.021 0.000 1.088 72 I CA 1.857 63.171 61.300 0.023 0.000 1.357 72 I CB -0.379 37.632 38.000 0.019 0.000 1.051 72 I HN 0.518 nan 8.210 nan 0.000 0.409 73 Q N 0.977 120.789 119.800 0.021 0.000 2.061 73 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 73 Q C 2.226 178.240 176.000 0.023 0.000 0.984 73 Q CA 2.157 57.971 55.803 0.019 0.000 0.846 73 Q CB -0.382 28.366 28.738 0.017 0.000 0.902 73 Q HN 0.540 nan 8.270 nan 0.000 0.421 74 G N 0.153 108.970 108.800 0.028 0.000 2.446 74 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.217 74 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.217 74 G C 1.459 176.382 174.900 0.038 0.000 1.168 74 G CA 0.959 46.079 45.100 0.034 0.000 0.771 74 G HN 0.524 nan 8.290 nan 0.000 0.551 75 A N 0.484 123.328 122.820 0.039 0.000 1.933 75 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 75 A C 2.412 180.013 177.584 0.029 0.000 1.175 75 A CA 1.294 53.356 52.037 0.041 0.000 0.628 75 A CB -0.312 18.711 19.000 0.038 0.000 0.814 75 A HN 0.392 nan 8.150 nan 0.000 0.444 76 I N -0.582 120.000 120.570 0.021 0.000 2.286 76 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 76 I C 2.524 178.651 176.117 0.016 0.000 1.104 76 I CA 1.283 62.592 61.300 0.014 0.000 1.397 76 I CB -0.355 37.651 38.000 0.010 0.000 1.072 76 I HN 0.406 nan 8.210 nan 0.000 0.417 77 E N 0.872 121.083 120.200 0.019 0.000 2.058 77 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 77 E C 2.122 178.735 176.600 0.022 0.000 0.997 77 E CA 1.074 57.486 56.400 0.019 0.000 0.801 77 E CB -0.065 29.648 29.700 0.021 0.000 0.746 77 E HN 0.334 nan 8.360 nan 0.000 0.450 78 K N 0.355 120.773 120.400 0.030 0.000 2.152 78 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 78 K C 2.024 178.642 176.600 0.029 0.000 1.048 78 K CA 0.999 57.308 56.287 0.036 0.000 0.933 78 K CB -0.294 32.241 32.500 0.057 0.000 0.721 78 K HN 0.089 nan 8.250 nan 0.000 0.447 79 A N 0.328 123.161 122.820 0.022 0.000 2.015 79 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 79 A C 1.633 179.222 177.584 0.008 0.000 1.163 79 A CA 1.651 53.696 52.037 0.012 0.000 0.646 79 A CB -0.511 18.493 19.000 0.007 0.000 0.806 79 A HN 0.415 nan 8.150 nan 0.000 0.448 80 G N -0.773 108.033 108.800 0.010 0.000 2.143 80 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 80 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 80 G C 0.232 175.134 174.900 0.004 0.000 0.991 80 G CA 0.464 45.568 45.100 0.007 0.000 0.689 80 G HN 1.390 nan 8.290 nan 0.000 0.522 81 I N -2.182 118.390 120.570 0.003 0.000 2.676 81 I HA 0.793 4.963 4.170 -0.000 0.000 0.309 81 I C -2.024 174.093 176.117 0.001 0.000 0.990 81 I CA -3.101 58.199 61.300 0.001 0.000 1.168 81 I CB 1.145 39.144 38.000 -0.002 0.000 1.343 81 I HN -0.141 nan 8.210 nan 0.000 0.482 82 P HA 0.114 nan 4.420 nan 0.000 0.268 82 P C 0.069 177.369 177.300 -0.000 0.000 1.205 82 P CA -0.450 62.650 63.100 0.001 0.000 0.771 82 P CB 0.640 32.340 31.700 -0.000 0.000 0.858 83 K N 1.953 122.353 120.400 0.001 0.000 2.147 83 K HA -0.202 4.118 4.320 -0.000 0.000 0.205 83 K C 0.869 177.467 176.600 -0.002 0.000 1.049 83 K CA 1.549 57.836 56.287 -0.000 0.000 0.936 83 K CB -0.322 32.179 32.500 0.002 0.000 0.722 83 K HN 0.209 nan 8.250 nan 0.000 0.446 84 E N 1.292 121.491 120.200 -0.002 0.000 2.267 84 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 84 E C 1.720 178.317 176.600 -0.005 0.000 0.998 84 E CA 0.986 57.384 56.400 -0.003 0.000 0.830 84 E CB -0.019 29.680 29.700 -0.001 0.000 0.751 84 E HN 0.363 nan 8.360 nan 0.000 0.491 85 E N 0.009 120.206 120.200 -0.006 0.000 2.274 85 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 85 E C 0.095 176.688 176.600 -0.013 0.000 0.996 85 E CA 0.217 56.612 56.400 -0.008 0.000 0.840 85 E CB 0.157 29.853 29.700 -0.007 0.000 0.772 85 E HN 0.078 nan 8.360 nan 0.000 0.491 86 V N 3.365 123.270 119.914 -0.014 0.000 2.450 86 V HA -0.038 4.082 4.120 -0.000 0.000 0.281 86 V C 1.317 177.396 176.094 -0.026 0.000 1.019 86 V CA 0.357 62.644 62.300 -0.023 0.000 1.062 86 V CB 0.807 32.617 31.823 -0.021 0.000 0.979 86 V HN 0.004 nan 8.190 nan 0.000 0.477 87 K N 3.231 123.609 120.400 -0.035 0.000 2.284 87 K HA 0.250 4.570 4.320 -0.000 0.000 0.198 87 K C 0.595 177.169 176.600 -0.042 0.000 1.048 87 K CA 0.453 56.721 56.287 -0.032 0.000 0.987 87 K CB 0.606 33.090 32.500 -0.027 0.000 0.800 87 K HN 0.831 nan 8.250 nan 0.000 0.486 88 E N -1.262 118.894 120.200 -0.074 0.000 2.396 88 E HA 0.529 4.879 4.350 -0.000 0.000 0.280 88 E C -1.998 174.510 176.600 -0.153 0.000 1.065 88 E CA -0.589 55.752 56.400 -0.098 0.000 0.831 88 E CB 1.813 31.438 29.700 -0.125 0.000 1.272 88 E HN -0.019 nan 8.360 nan 0.000 0.443 89 A N 2.186 124.934 122.820 -0.121 0.000 2.455 89 A HA 0.684 5.004 4.320 -0.000 0.000 0.300 89 A C -2.080 175.550 177.584 0.076 0.000 1.040 89 A CA -0.520 51.471 52.037 -0.076 0.000 0.697 89 A CB 0.948 19.946 19.000 -0.004 0.000 1.265 89 A HN 0.407 nan 8.150 nan 0.000 0.407 90 Y N 1.875 122.173 120.300 -0.003 0.000 2.350 90 Y HA 0.683 5.233 4.550 -0.000 0.000 0.338 90 Y C -0.111 175.785 175.900 -0.008 0.000 0.961 90 Y CA -1.879 56.217 58.100 -0.007 0.000 1.100 90 Y CB 1.946 40.398 38.460 -0.014 0.000 1.179 90 Y HN 0.527 nan 8.280 nan 0.000 0.454 91 M N 2.411 122.099 119.600 0.146 0.000 2.326 91 M HA 0.452 4.932 4.480 -0.000 0.000 0.306 91 M C 0.404 176.728 176.300 0.040 0.000 1.054 91 M CA -0.815 54.531 55.300 0.076 0.000 0.922 91 M CB 1.899 34.531 32.600 0.053 0.000 1.632 91 M HN 0.785 nan 8.290 nan 0.000 0.436 92 G N 2.130 110.947 108.800 0.028 0.000 2.483 92 G HA2 0.389 4.349 3.960 -0.000 0.000 0.248 92 G HA3 0.389 4.349 3.960 -0.000 0.000 0.248 92 G C -0.378 174.522 174.900 -0.001 0.000 1.248 92 G CA -0.295 44.808 45.100 0.005 0.000 0.838 92 G HN 0.867 nan 8.290 nan 0.000 0.566 93 N N 1.306 119.997 118.700 -0.014 0.000 3.063 93 N HA 0.044 4.784 4.740 -0.000 0.000 0.242 93 N C 0.144 175.635 175.510 -0.032 0.000 1.146 93 N CA -0.678 52.360 53.050 -0.020 0.000 0.974 93 N CB 1.473 39.954 38.487 -0.011 0.000 1.584 93 N HN 0.142 nan 8.380 nan 0.000 0.636 94 V N 3.086 122.973 119.914 -0.045 0.000 2.685 94 V HA 0.155 4.275 4.120 -0.000 0.000 0.244 94 V C 0.751 176.813 176.094 -0.053 0.000 1.054 94 V CA 0.848 63.115 62.300 -0.055 0.000 1.076 94 V CB 0.017 31.793 31.823 -0.078 0.000 0.725 94 V HN 0.592 nan 8.190 nan 0.000 0.467 95 L N 0.760 121.952 121.223 -0.051 0.000 2.435 95 L HA 0.361 4.701 4.340 -0.000 0.000 0.253 95 L C 0.856 177.704 176.870 -0.036 0.000 1.087 95 L CA 0.085 54.895 54.840 -0.049 0.000 0.950 95 L CB 0.976 43.000 42.059 -0.058 0.000 1.304 95 L HN 0.193 nan 8.230 nan 0.000 0.453 96 Q N 1.148 120.930 119.800 -0.031 0.000 2.424 96 Q HA 0.101 4.441 4.340 -0.000 0.000 0.204 96 Q C 1.319 177.308 176.000 -0.018 0.000 0.933 96 Q CA -0.001 55.789 55.803 -0.022 0.000 0.929 96 Q CB 0.498 29.224 28.738 -0.020 0.000 1.037 96 Q HN 0.723 nan 8.270 nan 0.000 0.511 97 G N 0.035 108.822 108.800 -0.022 0.000 2.272 97 G HA2 0.265 4.225 3.960 -0.000 0.000 0.247 97 G HA3 0.265 4.225 3.960 -0.000 0.000 0.247 97 G C 0.879 175.772 174.900 -0.013 0.000 1.272 97 G CA 0.281 45.371 45.100 -0.017 0.000 0.921 97 G HN 0.350 nan 8.290 nan 0.000 0.495 98 G N 1.931 110.728 108.800 -0.006 0.000 2.184 98 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.264 98 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.264 98 G C 0.901 175.799 174.900 -0.003 0.000 0.975 98 G CA 0.664 45.763 45.100 -0.002 0.000 0.642 98 G HN 0.698 nan 8.290 nan 0.000 0.536 99 E N 0.504 120.701 120.200 -0.005 0.000 2.482 99 E HA 0.371 4.721 4.350 -0.000 0.000 0.196 99 E C 1.597 178.196 176.600 -0.001 0.000 1.047 99 E CA 0.416 56.813 56.400 -0.004 0.000 0.869 99 E CB -0.011 29.686 29.700 -0.006 0.000 0.836 99 E HN 1.566 nan 8.360 nan 0.000 0.520 100 G N 1.695 110.495 108.800 -0.001 0.000 2.757 100 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.638 100 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.638 100 G C -0.607 174.293 174.900 0.001 0.000 1.344 100 G CA -0.573 44.528 45.100 0.001 0.000 0.855 100 G HN 0.224 nan 8.290 nan 0.000 0.537 101 Q N 0.137 119.938 119.800 0.002 0.000 2.337 101 Q HA 0.470 4.810 4.340 -0.000 0.000 0.270 101 Q C 1.035 177.037 176.000 0.004 0.000 1.002 101 Q CA 0.828 56.633 55.803 0.003 0.000 0.888 101 Q CB 0.296 29.036 28.738 0.004 0.000 1.222 101 Q HN 2.496 nan 8.270 nan 0.000 0.400 102 A N 4.594 127.417 122.820 0.005 0.000 2.251 102 A HA -0.132 4.188 4.320 -0.000 0.000 0.283 102 A C -1.976 175.614 177.584 0.010 0.000 1.415 102 A CA 0.172 52.214 52.037 0.008 0.000 0.742 102 A CB -1.276 17.731 19.000 0.011 0.000 1.151 102 A HN 0.823 nan 8.150 nan 0.000 0.354 103 P HA -0.179 nan 4.420 nan 0.000 0.216 103 P C 1.793 179.102 177.300 0.015 0.000 1.154 103 P CA 2.118 65.223 63.100 0.008 0.000 0.865 103 P CB -0.035 31.667 31.700 0.004 0.000 0.789 104 T N -0.863 113.703 114.554 0.022 0.000 2.746 104 T HA -0.166 4.183 4.350 -0.000 0.000 0.267 104 T C 1.893 176.611 174.700 0.030 0.000 1.039 104 T CA 1.410 63.530 62.100 0.033 0.000 1.142 104 T CB -0.500 68.400 68.868 0.053 0.000 0.866 104 T HN 0.009 nan 8.240 nan 0.000 0.444 105 R N 1.440 121.956 120.500 0.027 0.000 2.083 105 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 105 R C 2.440 178.750 176.300 0.016 0.000 1.137 105 R CA 1.672 57.785 56.100 0.022 0.000 0.951 105 R CB -0.545 29.766 30.300 0.019 0.000 0.851 105 R HN 0.505 nan 8.270 nan 0.000 0.434 106 Q N -0.805 119.004 119.800 0.014 0.000 2.096 106 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 106 Q C 2.125 178.132 176.000 0.012 0.000 0.982 106 Q CA 1.802 57.612 55.803 0.011 0.000 0.850 106 Q CB -0.267 28.476 28.738 0.009 0.000 0.901 106 Q HN 0.477 nan 8.270 nan 0.000 0.422 107 A N 0.336 123.165 122.820 0.015 0.000 1.902 107 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 107 A C 2.349 179.943 177.584 0.015 0.000 1.181 107 A CA 1.376 53.423 52.037 0.016 0.000 0.623 107 A CB -0.711 18.300 19.000 0.019 0.000 0.818 107 A HN 0.211 nan 8.150 nan 0.000 0.443 108 V N 0.096 120.020 119.914 0.017 0.000 2.270 108 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 108 V C 2.571 178.671 176.094 0.011 0.000 1.043 108 V CA 1.932 64.240 62.300 0.014 0.000 1.014 108 V CB -0.664 31.168 31.823 0.016 0.000 0.645 108 V HN 0.562 nan 8.190 nan 0.000 0.447 109 L N 0.209 121.439 121.223 0.011 0.000 2.093 109 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 109 L C 2.629 179.504 176.870 0.008 0.000 1.085 109 L CA 1.560 56.406 54.840 0.009 0.000 0.755 109 L CB -1.175 40.889 42.059 0.009 0.000 0.904 109 L HN 0.491 nan 8.230 nan 0.000 0.435 110 G N -0.199 108.606 108.800 0.009 0.000 2.462 110 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 110 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 110 G C 1.541 176.446 174.900 0.009 0.000 1.121 110 G CA 0.775 45.880 45.100 0.009 0.000 0.758 110 G HN 0.476 nan 8.290 nan 0.000 0.559 111 A N -0.427 122.399 122.820 0.010 0.000 2.251 111 A HA 0.476 4.796 4.320 -0.000 0.000 0.209 111 A C 2.024 179.614 177.584 0.009 0.000 1.187 111 A CA 1.214 53.257 52.037 0.011 0.000 0.823 111 A CB -0.392 18.615 19.000 0.012 0.000 0.846 111 A HN 1.550 nan 8.150 nan 0.000 0.486 112 G N -1.053 107.752 108.800 0.008 0.000 2.148 112 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 112 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 112 G C 0.156 175.059 174.900 0.005 0.000 0.981 112 G CA 0.343 45.447 45.100 0.006 0.000 0.670 112 G HN 0.436 nan 8.290 nan 0.000 0.528 113 L N 0.718 121.944 121.223 0.005 0.000 2.473 113 L HA 0.362 4.702 4.340 -0.000 0.000 0.268 113 L C -1.318 175.553 176.870 0.003 0.000 1.215 113 L CA -1.782 53.060 54.840 0.003 0.000 0.823 113 L CB 0.326 42.387 42.059 0.002 0.000 1.099 113 L HN -0.045 nan 8.230 nan 0.000 0.483 114 P HA 0.025 nan 4.420 nan 0.000 0.272 114 P C 0.433 177.735 177.300 0.003 0.000 1.223 114 P CA -0.336 62.766 63.100 0.002 0.000 0.784 114 P CB 0.439 32.139 31.700 0.001 0.000 0.923 115 I N -0.383 120.189 120.570 0.004 0.000 3.083 115 I HA -0.137 4.033 4.170 -0.000 0.000 0.273 115 I C 1.342 177.462 176.117 0.005 0.000 1.297 115 I CA 1.312 62.615 61.300 0.005 0.000 1.452 115 I CB -1.620 36.382 38.000 0.005 0.000 1.078 115 I HN 0.161 nan 8.210 nan 0.000 0.484 116 S N -1.086 114.616 115.700 0.003 0.000 2.603 116 S HA 0.117 4.587 4.470 -0.000 0.000 0.220 116 S C 0.855 175.457 174.600 0.003 0.000 0.967 116 S CA -0.206 57.995 58.200 0.003 0.000 0.920 116 S CB -1.251 61.950 63.200 0.001 0.000 0.773 116 S HN 0.452 nan 8.310 nan 0.000 0.529 117 T N 5.183 119.739 114.554 0.003 0.000 2.723 117 T HA 0.388 4.738 4.350 -0.000 0.000 0.297 117 T C -2.626 172.080 174.700 0.010 0.000 0.925 117 T CA -1.113 60.988 62.100 0.002 0.000 1.030 117 T CB 0.782 69.650 68.868 -0.001 0.000 0.905 117 T HN 0.210 nan 8.240 nan 0.000 0.502 118 P HA 0.352 nan 4.420 nan 0.000 0.271 118 P C -0.792 176.538 177.300 0.051 0.000 1.218 118 P CA -0.507 62.612 63.100 0.033 0.000 0.780 118 P CB 0.462 32.185 31.700 0.038 0.000 0.901 119 C N 1.566 120.909 119.300 0.071 0.000 2.547 119 C HA 0.691 5.151 4.460 -0.000 0.000 0.313 119 C C -0.354 174.707 174.990 0.117 0.000 1.191 119 C CA -0.128 58.948 59.018 0.097 0.000 1.474 119 C CB 1.634 29.410 27.740 0.061 0.000 2.081 119 C HN 0.506 nan 8.230 nan 0.000 0.476 120 T N 1.859 116.517 114.554 0.173 0.000 2.916 120 T HA 0.496 4.846 4.350 -0.000 0.000 0.298 120 T C -0.511 174.211 174.700 0.037 0.000 1.031 120 T CA -0.318 61.826 62.100 0.074 0.000 0.993 120 T CB 1.742 70.602 68.868 -0.013 0.000 1.045 120 T HN 0.626 nan 8.240 nan 0.000 0.454 121 T N 3.918 118.467 114.554 -0.008 0.000 2.795 121 T HA 0.561 4.911 4.350 -0.000 0.000 0.282 121 T C -0.169 174.499 174.700 -0.055 0.000 0.980 121 T CA -0.687 61.404 62.100 -0.014 0.000 1.012 121 T CB 0.396 69.260 68.868 -0.006 0.000 0.936 121 T HN 0.319 nan 8.240 nan 0.000 0.457 122 I N 3.662 124.200 120.570 -0.054 0.000 2.441 122 I HA 0.441 4.611 4.170 -0.000 0.000 0.295 122 I C 0.001 176.089 176.117 -0.049 0.000 0.994 122 I CA -0.956 60.297 61.300 -0.078 0.000 1.144 122 I CB 1.624 39.567 38.000 -0.094 0.000 1.314 122 I HN 0.550 nan 8.210 nan 0.000 0.445 123 N N 5.294 123.965 118.700 -0.050 0.000 2.617 123 N HA 0.201 4.941 4.740 -0.000 0.000 0.263 123 N C -0.600 174.891 175.510 -0.032 0.000 1.074 123 N CA -0.257 52.770 53.050 -0.038 0.000 0.841 123 N CB 1.094 39.559 38.487 -0.036 0.000 1.221 123 N HN 0.581 nan 8.380 nan 0.000 0.529 124 K N 4.128 124.513 120.400 -0.026 0.000 3.135 124 K HA 0.232 4.552 4.320 -0.000 0.000 0.210 124 K C 0.219 176.811 176.600 -0.015 0.000 1.176 124 K CA -0.424 55.854 56.287 -0.014 0.000 1.064 124 K CB -0.130 32.366 32.500 -0.006 0.000 1.009 124 K HN 0.319 nan 8.250 nan 0.000 0.472 125 V N -1.231 118.665 119.914 -0.030 0.000 0.690 125 V HA -0.581 3.539 4.120 -0.000 0.000 0.092 125 V C 1.710 177.782 176.094 -0.037 0.000 0.779 125 V CA 1.773 64.043 62.300 -0.049 0.000 3.099 125 V CB -1.765 30.020 31.823 -0.063 0.000 0.188 125 V HN 0.649 nan 8.190 nan 0.000 0.084 126 C N 1.034 120.316 119.300 -0.030 0.000 2.409 126 C HA 0.190 4.650 4.460 -0.000 0.000 0.284 126 C C 2.619 177.648 174.990 0.064 0.000 1.354 126 C CA 0.868 59.906 59.018 0.032 0.000 1.787 126 C CB -2.099 25.692 27.740 0.085 0.000 1.900 126 C HN 1.137 nan 8.230 nan 0.000 0.520 127 A N 0.566 123.408 122.820 0.037 0.000 2.251 127 A HA 0.119 4.439 4.320 -0.000 0.000 0.209 127 A C 2.096 179.693 177.584 0.022 0.000 1.187 127 A CA 0.879 52.940 52.037 0.040 0.000 0.823 127 A CB -0.429 18.594 19.000 0.039 0.000 0.846 127 A HN 0.491 nan 8.150 nan 0.000 0.486 128 S N 0.238 115.944 115.700 0.011 0.000 2.365 128 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 128 S C 2.080 176.683 174.600 0.005 0.000 1.039 128 S CA 1.586 59.785 58.200 -0.003 0.000 1.033 128 S CB -0.550 62.643 63.200 -0.013 0.000 0.887 128 S HN 0.762 nan 8.310 nan 0.000 0.447 129 G N 0.802 109.614 108.800 0.019 0.000 2.432 129 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 129 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 129 G C 1.367 176.278 174.900 0.019 0.000 1.135 129 G CA 0.847 45.963 45.100 0.026 0.000 0.767 129 G HN 0.449 nan 8.290 nan 0.000 0.550 130 M N -0.316 119.294 119.600 0.016 0.000 2.156 130 M HA 0.129 4.609 4.480 -0.000 0.000 0.264 130 M C 2.469 178.743 176.300 -0.044 0.000 1.067 130 M CA 1.555 56.853 55.300 -0.004 0.000 1.131 130 M CB 0.051 32.660 32.600 0.016 0.000 1.368 130 M HN 0.154 nan 8.290 nan 0.000 0.416 131 K N 0.859 121.240 120.400 -0.033 0.000 2.097 131 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 131 K C 1.689 178.254 176.600 -0.059 0.000 1.049 131 K CA 1.701 57.953 56.287 -0.057 0.000 0.933 131 K CB -0.583 31.896 32.500 -0.034 0.000 0.717 131 K HN 0.408 nan 8.250 nan 0.000 0.442 132 A N 0.755 123.565 122.820 -0.017 0.000 1.892 132 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 132 A C 2.222 179.853 177.584 0.078 0.000 1.188 132 A CA 1.959 54.030 52.037 0.057 0.000 0.631 132 A CB -0.733 18.314 19.000 0.079 0.000 0.822 132 A HN 0.355 nan 8.150 nan 0.000 0.447 133 I N -1.034 119.527 120.570 -0.015 0.000 2.252 133 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 133 I C 2.734 178.731 176.117 -0.199 0.000 1.102 133 I CA 1.607 62.867 61.300 -0.067 0.000 1.385 133 I CB -0.366 37.595 38.000 -0.065 0.000 1.064 133 I HN 0.327 nan 8.210 nan 0.000 0.414 134 M N -0.267 119.120 119.600 -0.355 0.000 2.080 134 M HA -0.244 4.236 4.480 -0.000 0.000 0.260 134 M C 2.435 178.481 176.300 -0.424 0.000 1.068 134 M CA 2.068 56.880 55.300 -0.813 0.000 1.109 134 M CB -0.360 31.804 32.600 -0.726 0.000 1.342 134 M HN 0.195 nan 8.290 nan 0.000 0.405 135 M N -0.452 119.079 119.600 -0.116 0.000 2.132 135 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 135 M C 2.481 178.938 176.300 0.262 0.000 1.065 135 M CA 1.590 56.940 55.300 0.083 0.000 1.122 135 M CB -0.582 32.039 32.600 0.034 0.000 1.365 135 M HN 0.368 nan 8.290 nan 0.000 0.411 136 A N -0.077 122.898 122.820 0.259 0.000 1.908 136 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 136 A C 2.289 179.874 177.584 0.001 0.000 1.181 136 A CA 2.212 54.258 52.037 0.015 0.000 0.627 136 A CB -0.854 18.073 19.000 -0.121 0.000 0.818 136 A HN 0.454 nan 8.150 nan 0.000 0.445 137 S N -0.348 115.345 115.700 -0.012 0.000 2.382 137 S HA -0.218 4.252 4.470 -0.000 0.000 0.228 137 S C 2.069 176.747 174.600 0.130 0.000 1.027 137 S CA 1.576 59.807 58.200 0.052 0.000 0.991 137 S CB -0.330 62.916 63.200 0.077 0.000 0.823 137 S HN 0.715 nan 8.310 nan 0.000 0.469 138 Q N 0.628 120.520 119.800 0.153 0.000 2.084 138 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 138 Q C 2.473 178.517 176.000 0.074 0.000 0.978 138 Q CA 1.522 57.421 55.803 0.161 0.000 0.844 138 Q CB -0.316 28.529 28.738 0.178 0.000 0.898 138 Q HN 0.492 nan 8.270 nan 0.000 0.426 139 S N 0.379 116.133 115.700 0.089 0.000 2.368 139 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 139 S C 1.890 176.483 174.600 -0.013 0.000 1.030 139 S CA 0.899 59.139 58.200 0.067 0.000 0.999 139 S CB -0.173 63.088 63.200 0.102 0.000 0.844 139 S HN 0.284 nan 8.310 nan 0.000 0.459 140 L N 0.561 121.782 121.223 -0.004 0.000 2.017 140 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 140 L C 2.764 179.616 176.870 -0.029 0.000 1.073 140 L CA 1.487 56.318 54.840 -0.014 0.000 0.745 140 L CB -0.539 41.517 42.059 -0.005 0.000 0.894 140 L HN 0.370 nan 8.230 nan 0.000 0.432 141 M N -1.085 118.508 119.600 -0.012 0.000 2.144 141 M HA -0.261 4.219 4.480 -0.000 0.000 0.260 141 M C 2.262 178.512 176.300 -0.083 0.000 1.067 141 M CA 1.473 56.760 55.300 -0.022 0.000 1.095 141 M CB -0.609 32.001 32.600 0.017 0.000 1.365 141 M HN 0.377 nan 8.290 nan 0.000 0.406 142 C N 0.084 119.277 119.300 -0.179 0.000 2.500 142 C HA 0.160 4.619 4.460 -0.000 0.000 0.273 142 C C 1.747 176.544 174.990 -0.322 0.000 1.428 142 C CA 0.603 59.403 59.018 -0.363 0.000 1.766 142 C CB -1.474 25.762 27.740 -0.839 0.000 1.817 142 C HN 0.861 nan 8.230 nan 0.000 0.543 143 G N -0.029 108.672 108.800 -0.164 0.000 2.176 143 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 143 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 143 G C 0.281 175.221 174.900 0.067 0.000 1.024 143 G CA 0.707 45.783 45.100 -0.039 0.000 0.755 143 G HN 0.757 nan 8.290 nan 0.000 0.507 144 H N -0.921 118.157 119.070 0.013 0.000 2.512 144 H HA 0.165 4.721 4.556 0.000 0.000 0.279 144 H C 1.234 176.561 175.328 -0.002 0.000 0.999 144 H CA 0.951 57.006 56.048 0.011 0.000 1.283 144 H CB 0.324 30.101 29.762 0.023 0.000 1.421 144 H HN 0.389 nan 8.280 nan 0.000 0.554 145 Q N 0.241 120.102 119.800 0.101 0.000 2.501 145 Q HA 0.062 4.402 4.340 -0.000 0.000 0.288 145 Q C -0.338 175.668 176.000 0.010 0.000 1.051 145 Q CA -0.321 55.502 55.803 0.033 0.000 0.788 145 Q CB 2.065 30.799 28.738 -0.007 0.000 1.469 145 Q HN 0.340 nan 8.270 nan 0.000 0.416 146 D N -1.376 119.023 120.400 -0.001 0.000 2.423 146 D HA 0.123 4.763 4.640 -0.000 0.000 0.212 146 D C 0.198 176.487 176.300 -0.017 0.000 1.060 146 D CA 0.301 54.297 54.000 -0.007 0.000 0.872 146 D CB 0.832 41.631 40.800 -0.002 0.000 1.012 146 D HN 0.130 nan 8.370 nan 0.000 0.503 147 V N 0.961 120.860 119.914 -0.025 0.000 2.623 147 V HA 0.503 4.623 4.120 -0.000 0.000 0.304 147 V C -0.529 175.532 176.094 -0.055 0.000 1.054 147 V CA -0.582 61.698 62.300 -0.034 0.000 0.882 147 V CB 1.880 33.688 31.823 -0.025 0.000 1.002 147 V HN 0.058 nan 8.190 nan 0.000 0.424 148 M N 3.574 123.132 119.600 -0.071 0.000 2.631 148 M HA 0.673 5.153 4.480 -0.000 0.000 0.288 148 M C -1.329 174.920 176.300 -0.085 0.000 1.260 148 M CA -0.976 54.258 55.300 -0.110 0.000 0.842 148 M CB 2.812 35.298 32.600 -0.190 0.000 1.743 148 M HN 0.434 nan 8.290 nan 0.000 0.461 149 V N 1.393 121.254 119.914 -0.088 0.000 2.513 149 V HA 0.957 5.077 4.120 -0.000 0.000 0.299 149 V C -1.196 174.866 176.094 -0.053 0.000 1.035 149 V CA -0.162 62.108 62.300 -0.050 0.000 0.889 149 V CB 1.497 33.306 31.823 -0.023 0.000 0.988 149 V HN 0.940 nan 8.190 nan 0.000 0.440 150 A N 4.252 127.061 122.820 -0.020 0.000 2.486 150 A HA 1.039 5.359 4.320 -0.000 0.000 0.300 150 A C -0.103 177.499 177.584 0.029 0.000 1.048 150 A CA 0.138 52.184 52.037 0.016 0.000 0.696 150 A CB 1.900 20.904 19.000 0.007 0.000 1.278 150 A HN 1.887 nan 8.150 nan 0.000 0.405 151 G N -0.581 108.247 108.800 0.047 0.000 2.364 151 G HA2 0.730 4.690 3.960 -0.000 0.000 0.286 151 G HA3 0.730 4.690 3.960 -0.000 0.000 0.286 151 G C -0.374 174.551 174.900 0.042 0.000 1.241 151 G CA 0.386 45.511 45.100 0.041 0.000 0.887 151 G HN 1.894 nan 8.290 nan 0.000 0.484 152 G N -0.811 108.012 108.800 0.038 0.000 2.692 152 G HA2 0.794 4.754 3.960 -0.000 0.000 0.291 152 G HA3 0.794 4.754 3.960 -0.000 0.000 0.291 152 G C -0.706 174.210 174.900 0.026 0.000 1.423 152 G CA -0.103 45.016 45.100 0.030 0.000 0.843 152 G HN 1.462 nan 8.290 nan 0.000 0.486 153 M N -0.454 119.156 119.600 0.016 0.000 2.465 153 M HA 0.898 5.378 4.480 -0.000 0.000 0.284 153 M C -1.783 174.517 176.300 -0.000 0.000 1.212 153 M CA -0.964 54.343 55.300 0.012 0.000 0.910 153 M CB 2.765 35.373 32.600 0.014 0.000 1.725 153 M HN 0.477 nan 8.290 nan 0.000 0.477 154 E N 0.654 120.853 120.200 -0.001 0.000 2.388 154 E HA 0.455 4.805 4.350 -0.000 0.000 0.289 154 E C -1.961 174.640 176.600 0.001 0.000 0.944 154 E CA -0.138 56.255 56.400 -0.012 0.000 0.792 154 E CB 2.452 32.131 29.700 -0.035 0.000 1.239 154 E HN 0.719 nan 8.360 nan 0.000 0.412 155 S N 5.070 120.772 115.700 0.002 0.000 2.406 155 S HA 0.281 4.751 4.470 -0.000 0.000 0.224 155 S C 0.726 175.346 174.600 0.033 0.000 1.426 155 S CA -0.369 57.840 58.200 0.015 0.000 1.179 155 S CB 0.084 63.286 63.200 0.004 0.000 1.042 155 S HN 0.705 nan 8.310 nan 0.000 0.479 156 M N 1.820 121.462 119.600 0.070 0.000 2.279 156 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 156 M C 2.224 178.678 176.300 0.258 0.000 1.062 156 M CA 1.080 56.461 55.300 0.135 0.000 1.099 156 M CB -0.399 32.272 32.600 0.119 0.000 1.394 156 M HN 0.540 nan 8.290 nan 0.000 0.426 157 S N 0.881 116.672 115.700 0.152 0.000 2.387 157 S HA -0.101 4.369 4.470 -0.000 0.000 0.230 157 S C 1.406 175.964 174.600 -0.070 0.000 1.035 157 S CA 1.154 59.299 58.200 -0.092 0.000 1.014 157 S CB -0.344 62.765 63.200 -0.152 0.000 0.836 157 S HN 0.512 nan 8.310 nan 0.000 0.466 158 N N 0.909 119.598 118.700 -0.018 0.000 2.230 158 N HA 0.141 4.881 4.740 -0.000 0.000 0.202 158 N C -0.435 175.061 175.510 -0.023 0.000 1.119 158 N CA 0.078 53.113 53.050 -0.025 0.000 0.851 158 N CB 0.498 38.972 38.487 -0.021 0.000 0.990 158 N HN 0.162 nan 8.380 nan 0.000 0.497 159 V N 4.294 124.197 119.914 -0.017 0.000 2.572 159 V HA 0.106 4.226 4.120 -0.000 0.000 0.291 159 V C -1.442 174.579 176.094 -0.122 0.000 1.039 159 V CA -0.745 61.523 62.300 -0.054 0.000 1.055 159 V CB 0.821 32.614 31.823 -0.050 0.000 0.969 159 V HN 0.136 nan 8.190 nan 0.000 0.482 160 P HA 0.368 nan 4.420 nan 0.000 0.297 160 P C -1.303 175.848 177.300 -0.249 0.000 1.307 160 P CA -0.571 62.457 63.100 -0.120 0.000 0.773 160 P CB 0.802 32.498 31.700 -0.007 0.000 1.265 161 Y N -1.241 119.072 120.300 0.021 0.000 2.376 161 Y HA 0.443 4.993 4.550 -0.000 0.000 0.325 161 Y C 0.684 176.590 175.900 0.009 0.000 1.199 161 Y CA -0.585 57.526 58.100 0.017 0.000 1.206 161 Y CB 1.391 39.861 38.460 0.018 0.000 1.229 161 Y HN 0.105 nan 8.280 nan 0.000 0.480 162 V N 0.648 120.661 119.914 0.166 0.000 2.769 162 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 162 V C -0.669 175.470 176.094 0.075 0.000 1.061 162 V CA -1.159 61.194 62.300 0.089 0.000 0.931 162 V CB 1.914 33.765 31.823 0.048 0.000 1.010 162 V HN 0.873 nan 8.190 nan 0.000 0.433 163 M N 3.497 123.127 119.600 0.049 0.000 2.311 163 M HA 0.576 5.056 4.480 -0.000 0.000 0.325 163 M C -0.650 175.664 176.300 0.023 0.000 1.061 163 M CA -0.502 54.817 55.300 0.032 0.000 0.957 163 M CB 1.561 34.175 32.600 0.024 0.000 1.646 163 M HN 0.887 nan 8.290 nan 0.000 0.434 164 N N 3.502 122.214 118.700 0.019 0.000 2.395 164 N HA 0.062 4.802 4.740 -0.000 0.000 0.246 164 N C -0.532 174.986 175.510 0.013 0.000 1.246 164 N CA 0.179 53.238 53.050 0.015 0.000 0.879 164 N CB 0.476 38.971 38.487 0.013 0.000 1.098 164 N HN 0.604 nan 8.380 nan 0.000 0.444 165 R N 0.678 121.185 120.500 0.011 0.000 2.543 165 R HA 0.456 4.796 4.340 -0.000 0.000 0.277 165 R C 0.522 176.828 176.300 0.010 0.000 1.074 165 R CA 0.388 56.494 56.100 0.010 0.000 1.076 165 R CB -0.011 30.294 30.300 0.009 0.000 0.993 165 R HN 0.750 nan 8.270 nan 0.000 0.459 166 G N 1.267 110.073 108.800 0.010 0.000 2.316 166 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.349 166 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.349 166 G C -1.313 173.594 174.900 0.013 0.000 1.274 166 G CA -0.354 44.753 45.100 0.011 0.000 1.018 166 G HN 0.748 nan 8.290 nan 0.000 0.486 167 S N -0.339 115.370 115.700 0.015 0.000 2.537 167 S HA 0.608 5.078 4.470 -0.000 0.000 0.275 167 S C 0.600 175.212 174.600 0.021 0.000 1.272 167 S CA 0.504 58.715 58.200 0.018 0.000 1.050 167 S CB 1.211 64.424 63.200 0.021 0.000 0.961 167 S HN 1.949 nan 8.310 nan 0.000 0.496 168 T N 0.795 115.361 114.554 0.020 0.000 2.888 168 T HA 0.392 4.742 4.350 -0.000 0.000 0.301 168 T C -2.528 172.190 174.700 0.031 0.000 1.001 168 T CA -1.212 60.898 62.100 0.017 0.000 1.147 168 T CB -0.627 68.245 68.868 0.007 0.000 0.931 168 T HN 0.504 nan 8.240 nan 0.000 0.541 169 P HA 0.182 nan 4.420 nan 0.000 0.276 169 P C -0.559 176.781 177.300 0.067 0.000 1.230 169 P CA -0.755 62.379 63.100 0.056 0.000 0.776 169 P CB 0.165 31.890 31.700 0.042 0.000 0.888 170 Y N 2.233 122.534 120.300 0.001 0.000 2.895 170 Y HA 0.192 4.742 4.550 -0.000 0.000 0.334 170 Y C 1.652 177.552 175.900 0.001 0.000 1.261 170 Y CA 2.141 60.242 58.100 0.001 0.000 1.560 170 Y CB -0.148 38.312 38.460 0.001 0.000 1.253 170 Y HN 0.836 nan 8.280 nan 0.000 0.582 171 G N 2.184 110.558 108.800 -0.709 0.000 2.213 171 G HA2 0.112 4.072 3.960 -0.000 0.000 0.236 171 G HA3 0.112 4.072 3.960 -0.000 0.000 0.236 171 G C 0.736 175.503 174.900 -0.221 0.000 0.991 171 G CA 0.287 45.113 45.100 -0.458 0.000 0.629 171 G HN 2.201 nan 8.290 nan 0.000 0.517 172 G N -2.252 106.451 108.800 -0.161 0.000 2.610 172 G HA2 0.407 4.367 3.960 -0.000 0.000 0.304 172 G HA3 0.407 4.367 3.960 -0.000 0.000 0.304 172 G C -0.343 174.526 174.900 -0.051 0.000 1.309 172 G CA 0.604 45.647 45.100 -0.095 0.000 0.906 172 G HN 1.939 nan 8.290 nan 0.000 0.521 173 V N -0.350 119.541 119.914 -0.038 0.000 3.167 173 V HA 0.722 4.842 4.120 -0.000 0.000 0.293 173 V C -0.621 175.462 176.094 -0.019 0.000 1.379 173 V CA -0.236 62.052 62.300 -0.020 0.000 1.019 173 V CB 2.005 33.822 31.823 -0.009 0.000 1.115 173 V HN 1.183 nan 8.190 nan 0.000 0.442 174 K N 5.371 125.767 120.400 -0.007 0.000 2.234 174 K HA 0.561 4.881 4.320 -0.000 0.000 0.277 174 K C -0.856 175.752 176.600 0.013 0.000 1.038 174 K CA -0.618 55.667 56.287 -0.004 0.000 0.888 174 K CB 0.930 33.434 32.500 0.007 0.000 1.091 174 K HN 0.700 nan 8.250 nan 0.000 0.467 175 L N 4.727 125.953 121.223 0.006 0.000 2.418 175 L HA 0.131 4.471 4.340 -0.000 0.000 0.274 175 L C 0.462 177.402 176.870 0.115 0.000 1.135 175 L CA 0.105 54.971 54.840 0.043 0.000 0.870 175 L CB 0.382 42.447 42.059 0.009 0.000 1.154 175 L HN 0.610 nan 8.230 nan 0.000 0.462 176 E N 2.074 122.353 120.200 0.131 0.000 2.343 176 E HA 0.068 4.418 4.350 -0.000 0.000 0.269 176 E C -0.618 176.119 176.600 0.228 0.000 1.047 176 E CA -0.618 55.873 56.400 0.152 0.000 0.874 176 E CB 1.319 31.064 29.700 0.076 0.000 1.033 176 E HN 0.395 nan 8.360 nan 0.000 0.409 177 D N 2.853 123.369 120.400 0.194 0.000 2.325 177 D HA 0.033 4.673 4.640 -0.000 0.000 0.251 177 D C 0.900 177.162 176.300 -0.063 0.000 1.196 177 D CA 0.020 54.015 54.000 -0.008 0.000 0.866 177 D CB 0.845 41.669 40.800 0.040 0.000 1.101 177 D HN 0.433 nan 8.370 nan 0.000 0.476 178 L N 4.179 125.329 121.223 -0.122 0.000 2.265 178 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 178 L C 2.235 179.049 176.870 -0.092 0.000 1.117 178 L CA 0.499 55.287 54.840 -0.086 0.000 0.782 178 L CB -0.130 41.881 42.059 -0.080 0.000 0.914 178 L HN 0.558 nan 8.230 nan 0.000 0.441 179 I N -0.923 119.581 120.570 -0.110 0.000 2.179 179 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 179 I C 2.424 178.486 176.117 -0.092 0.000 1.088 179 I CA 1.152 62.391 61.300 -0.102 0.000 1.357 179 I CB -0.258 37.675 38.000 -0.112 0.000 1.051 179 I HN 0.024 nan 8.210 nan 0.000 0.409 180 V N 0.848 120.727 119.914 -0.059 0.000 2.270 180 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 180 V C 2.500 178.560 176.094 -0.057 0.000 1.043 180 V CA 1.955 64.234 62.300 -0.034 0.000 1.014 180 V CB -0.657 31.185 31.823 0.032 0.000 0.645 180 V HN 0.381 nan 8.190 nan 0.000 0.447 181 K N -0.338 120.036 120.400 -0.042 0.000 2.025 181 K HA -0.186 4.133 4.320 -0.000 0.000 0.207 181 K C 1.703 178.261 176.600 -0.070 0.000 1.049 181 K CA 1.919 58.179 56.287 -0.045 0.000 0.933 181 K CB -0.087 32.399 32.500 -0.024 0.000 0.714 181 K HN 0.434 nan 8.250 nan 0.000 0.438 182 D N -1.354 119.001 120.400 -0.074 0.000 2.338 182 D HA 0.030 4.670 4.640 -0.000 0.000 0.208 182 D C 1.620 177.859 176.300 -0.101 0.000 0.997 182 D CA 0.834 54.786 54.000 -0.081 0.000 0.880 182 D CB 0.281 41.041 40.800 -0.067 0.000 0.980 182 D HN 0.398 nan 8.370 nan 0.000 0.509 183 G N 0.027 108.758 108.800 -0.115 0.000 2.441 183 G HA2 0.042 4.002 3.960 -0.000 0.000 0.212 183 G HA3 0.042 4.002 3.960 -0.000 0.000 0.212 183 G C 1.360 176.152 174.900 -0.180 0.000 1.164 183 G CA 0.094 45.111 45.100 -0.140 0.000 0.811 183 G HN 0.213 nan 8.290 nan 0.000 0.535 184 L N 0.451 121.546 121.223 -0.213 0.000 2.920 184 L HA 0.266 4.606 4.340 -0.000 0.000 0.257 184 L C 0.011 176.645 176.870 -0.394 0.000 1.150 184 L CA 0.046 54.673 54.840 -0.355 0.000 0.959 184 L CB 1.079 42.849 42.059 -0.482 0.000 1.321 184 L HN -0.061 nan 8.230 nan 0.000 0.555 185 T N 0.019 114.438 114.554 -0.225 0.000 2.767 185 T HA 0.167 4.517 4.350 -0.000 0.000 0.284 185 T C -0.502 174.124 174.700 -0.122 0.000 0.973 185 T CA -0.334 61.681 62.100 -0.141 0.000 0.996 185 T CB 1.895 70.716 68.868 -0.079 0.000 0.927 185 T HN -0.035 nan 8.240 nan 0.000 0.456 186 D N 2.370 122.725 120.400 -0.075 0.000 2.417 186 D HA 0.109 4.749 4.640 -0.000 0.000 0.250 186 D C 1.234 177.443 176.300 -0.151 0.000 1.166 186 D CA -0.166 53.799 54.000 -0.058 0.000 0.881 186 D CB 0.860 41.698 40.800 0.063 0.000 1.164 186 D HN 0.163 nan 8.370 nan 0.000 0.467 187 V N 4.032 123.724 119.914 -0.371 0.000 2.343 187 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 187 V C 1.316 177.099 176.094 -0.519 0.000 1.051 187 V CA 1.641 63.596 62.300 -0.576 0.000 1.036 187 V CB -0.899 30.376 31.823 -0.913 0.000 0.654 187 V HN 0.679 nan 8.190 nan 0.000 0.451 188 Y N -0.116 120.193 120.300 0.015 0.000 2.314 188 Y HA 0.073 4.623 4.550 -0.000 0.000 0.294 188 Y C 2.361 178.274 175.900 0.022 0.000 1.119 188 Y CA 0.775 58.885 58.100 0.018 0.000 1.179 188 Y CB -0.485 37.987 38.460 0.019 0.000 1.025 188 Y HN 0.239 nan 8.280 nan 0.000 0.541 189 N N 0.500 119.282 118.700 0.137 0.000 2.392 189 N HA -0.034 4.706 4.740 -0.000 0.000 0.177 189 N C -0.014 175.529 175.510 0.054 0.000 1.066 189 N CA 0.476 53.583 53.050 0.095 0.000 0.895 189 N CB 0.095 38.645 38.487 0.105 0.000 0.988 189 N HN 0.259 nan 8.380 nan 0.000 0.457 190 K N 0.765 121.176 120.400 0.019 0.000 3.071 190 K HA -0.166 4.154 4.320 -0.000 0.000 0.265 190 K C -0.299 176.326 176.600 0.040 0.000 1.060 190 K CA 0.572 56.864 56.287 0.009 0.000 0.767 190 K CB -1.974 30.533 32.500 0.012 0.000 1.241 190 K HN 0.461 nan 8.250 nan 0.000 0.486 191 I N -4.508 116.096 120.570 0.057 0.000 3.074 191 I HA 0.427 4.597 4.170 -0.000 0.000 0.310 191 I C 0.560 176.751 176.117 0.123 0.000 1.153 191 I CA -1.361 60.001 61.300 0.103 0.000 0.993 191 I CB 1.614 39.677 38.000 0.105 0.000 1.237 191 I HN -0.049 nan 8.210 nan 0.000 0.443 192 H N 3.832 122.954 119.070 0.086 0.000 2.852 192 H HA 0.136 4.692 4.556 -0.000 0.000 0.362 192 H C 0.799 176.130 175.328 0.006 0.000 1.122 192 H CA 0.356 56.452 56.048 0.080 0.000 1.419 192 H CB 1.264 31.155 29.762 0.215 0.000 1.401 192 H HN 0.691 nan 8.280 nan 0.000 0.609 193 M N 3.329 122.933 119.600 0.007 0.000 2.144 193 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 193 M C 2.297 178.596 176.300 -0.001 0.000 1.067 193 M CA 1.592 56.966 55.300 0.123 0.000 1.095 193 M CB -1.457 31.175 32.600 0.053 0.000 1.365 193 M HN 0.774 nan 8.290 nan 0.000 0.406 194 G N -0.676 108.023 108.800 -0.168 0.000 2.408 194 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 194 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 194 G C 1.690 176.192 174.900 -0.664 0.000 1.150 194 G CA 1.048 45.427 45.100 -1.202 0.000 0.776 194 G HN 0.500 nan 8.290 nan 0.000 0.542 195 S N -0.182 115.386 115.700 -0.221 0.000 2.387 195 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 195 S C 2.406 176.970 174.600 -0.061 0.000 1.026 195 S CA 1.016 59.207 58.200 -0.016 0.000 0.972 195 S CB -0.416 62.856 63.200 0.121 0.000 0.814 195 S HN 0.513 nan 8.310 nan 0.000 0.477 196 C N 2.052 121.330 119.300 -0.037 0.000 2.429 196 C HA -0.011 4.449 4.460 -0.000 0.000 0.277 196 C C 3.071 177.918 174.990 -0.238 0.000 1.262 196 C CA 0.527 59.522 59.018 -0.037 0.000 1.733 196 C CB -1.544 26.310 27.740 0.190 0.000 2.010 196 C HN 0.679 nan 8.230 nan 0.000 0.483 197 A N 0.436 123.018 122.820 -0.396 0.000 1.972 197 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 197 A C 2.081 179.469 177.584 -0.327 0.000 1.169 197 A CA 1.477 53.193 52.037 -0.536 0.000 0.635 197 A CB -0.424 18.067 19.000 -0.847 0.000 0.810 197 A HN 0.621 nan 8.150 nan 0.000 0.446 198 E N -0.040 120.021 120.200 -0.232 0.000 2.153 198 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 198 E C 1.744 178.280 176.600 -0.106 0.000 0.988 198 E CA 1.315 57.640 56.400 -0.125 0.000 0.811 198 E CB -0.390 29.276 29.700 -0.057 0.000 0.746 198 E HN 0.732 nan 8.360 nan 0.000 0.466 199 N N 0.257 118.886 118.700 -0.119 0.000 2.120 199 N HA -0.109 4.630 4.740 -0.000 0.000 0.188 199 N C 1.675 177.119 175.510 -0.110 0.000 1.024 199 N CA 1.853 54.846 53.050 -0.096 0.000 0.852 199 N CB -0.052 38.382 38.487 -0.089 0.000 1.003 199 N HN -0.031 nan 8.380 nan 0.000 0.424 200 T N -0.344 114.113 114.554 -0.162 0.000 2.857 200 T HA 0.032 4.382 4.350 -0.000 0.000 0.266 200 T C 1.828 176.456 174.700 -0.120 0.000 1.048 200 T CA 1.057 63.064 62.100 -0.155 0.000 1.139 200 T CB -0.531 68.204 68.868 -0.221 0.000 0.874 200 T HN 0.402 nan 8.240 nan 0.000 0.455 201 A N 1.767 124.516 122.820 -0.120 0.000 1.917 201 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 201 A C 2.218 179.767 177.584 -0.059 0.000 1.182 201 A CA 2.077 54.065 52.037 -0.082 0.000 0.633 201 A CB -0.541 18.417 19.000 -0.070 0.000 0.819 201 A HN 0.474 nan 8.150 nan 0.000 0.448 202 K N -0.288 120.078 120.400 -0.057 0.000 2.001 202 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 202 K C 2.070 178.646 176.600 -0.040 0.000 1.048 202 K CA 1.624 57.886 56.287 -0.040 0.000 0.932 202 K CB -0.194 32.285 32.500 -0.035 0.000 0.715 202 K HN 0.419 nan 8.250 nan 0.000 0.437 203 K N 0.268 120.639 120.400 -0.048 0.000 2.097 203 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 203 K C 1.777 178.352 176.600 -0.042 0.000 1.049 203 K CA 1.073 57.334 56.287 -0.042 0.000 0.933 203 K CB 0.046 32.519 32.500 -0.046 0.000 0.717 203 K HN 0.238 nan 8.250 nan 0.000 0.442 204 L N 0.717 121.909 121.223 -0.052 0.000 2.640 204 L HA 0.101 4.441 4.340 -0.000 0.000 0.230 204 L C -0.402 176.442 176.870 -0.044 0.000 1.123 204 L CA -0.209 54.599 54.840 -0.052 0.000 0.900 204 L CB -0.099 41.919 42.059 -0.068 0.000 1.146 204 L HN 0.216 nan 8.230 nan 0.000 0.484 205 N N 1.460 120.137 118.700 -0.039 0.000 2.738 205 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 205 N C -0.394 175.099 175.510 -0.029 0.000 1.047 205 N CA 0.804 53.836 53.050 -0.030 0.000 0.707 205 N CB -1.330 37.143 38.487 -0.024 0.000 0.937 205 N HN 0.341 nan 8.380 nan 0.000 0.545 206 I N 0.526 121.075 120.570 -0.035 0.000 2.306 206 I HA 0.397 4.567 4.170 -0.000 0.000 0.288 206 I C 0.951 177.058 176.117 -0.017 0.000 1.036 206 I CA -0.464 60.818 61.300 -0.031 0.000 1.221 206 I CB 1.238 39.209 38.000 -0.049 0.000 1.385 206 I HN 0.187 nan 8.210 nan 0.000 0.472 207 A N 5.275 128.093 122.820 -0.005 0.000 2.287 207 A HA 0.394 4.714 4.320 -0.000 0.000 0.273 207 A C 1.388 178.984 177.584 0.020 0.000 1.091 207 A CA -0.459 51.581 52.037 0.005 0.000 0.817 207 A CB 0.611 19.615 19.000 0.006 0.000 1.069 207 A HN 0.838 nan 8.150 nan 0.000 0.492 208 R N 0.923 121.439 120.500 0.026 0.000 2.113 208 R HA -0.212 4.128 4.340 -0.000 0.000 0.244 208 R C 1.448 177.776 176.300 0.046 0.000 1.142 208 R CA 2.825 58.950 56.100 0.041 0.000 0.953 208 R CB -0.967 29.357 30.300 0.039 0.000 0.860 208 R HN 0.900 nan 8.270 nan 0.000 0.438 209 N N -0.439 118.282 118.700 0.035 0.000 2.166 209 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 209 N C 1.657 177.191 175.510 0.041 0.000 1.019 209 N CA 1.198 54.268 53.050 0.034 0.000 0.856 209 N CB -0.132 38.368 38.487 0.022 0.000 0.993 209 N HN 0.450 nan 8.380 nan 0.000 0.426 210 E N 1.158 121.381 120.200 0.039 0.000 2.072 210 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 210 E C 1.857 178.509 176.600 0.086 0.000 0.985 210 E CA 0.965 57.394 56.400 0.049 0.000 0.801 210 E CB 0.186 29.905 29.700 0.031 0.000 0.750 210 E HN 0.376 nan 8.360 nan 0.000 0.452 211 Q N 0.252 120.101 119.800 0.081 0.000 2.050 211 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 211 Q C 1.845 177.941 176.000 0.161 0.000 0.980 211 Q CA 1.564 57.439 55.803 0.120 0.000 0.840 211 Q CB -0.023 28.774 28.738 0.099 0.000 0.898 211 Q HN 0.264 nan 8.270 nan 0.000 0.424 212 D N 0.292 120.763 120.400 0.118 0.000 2.144 212 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 212 D C 1.727 178.071 176.300 0.073 0.000 0.984 212 D CA 1.308 55.371 54.000 0.105 0.000 0.834 212 D CB -0.191 40.652 40.800 0.073 0.000 0.955 212 D HN 0.274 nan 8.370 nan 0.000 0.465 213 A N -0.110 122.744 122.820 0.058 0.000 1.898 213 A HA -0.210 4.109 4.320 -0.000 0.000 0.216 213 A C 2.186 179.778 177.584 0.014 0.000 1.181 213 A CA 1.181 53.225 52.037 0.012 0.000 0.620 213 A CB -1.047 17.963 19.000 0.017 0.000 0.819 213 A HN 0.337 nan 8.150 nan 0.000 0.442 214 Y N 0.614 120.919 120.300 0.007 0.000 2.128 214 Y HA -0.152 4.397 4.550 -0.000 0.000 0.284 214 Y C 2.664 178.586 175.900 0.037 0.000 1.154 214 Y CA 1.554 59.663 58.100 0.015 0.000 1.149 214 Y CB -0.410 38.062 38.460 0.020 0.000 0.976 214 Y HN 0.315 nan 8.280 nan 0.000 0.505 215 A N 0.246 123.170 122.820 0.173 0.000 1.898 215 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 215 A C 2.257 179.945 177.584 0.173 0.000 1.181 215 A CA 1.850 54.007 52.037 0.200 0.000 0.620 215 A CB -1.132 18.049 19.000 0.302 0.000 0.819 215 A HN 0.568 nan 8.150 nan 0.000 0.442 216 I N 0.280 120.868 120.570 0.030 0.000 2.208 216 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 216 I C 2.418 178.408 176.117 -0.211 0.000 1.097 216 I CA 1.838 63.010 61.300 -0.213 0.000 1.363 216 I CB -0.526 37.171 38.000 -0.505 0.000 1.051 216 I HN 0.599 nan 8.210 nan 0.000 0.413 217 N N 0.284 118.850 118.700 -0.222 0.000 2.104 217 N HA -0.247 4.493 4.740 -0.000 0.000 0.190 217 N C 1.931 177.316 175.510 -0.209 0.000 1.024 217 N CA 1.930 54.835 53.050 -0.242 0.000 0.853 217 N CB -0.134 38.145 38.487 -0.347 0.000 1.008 217 N HN 0.211 nan 8.380 nan 0.000 0.424 218 S N -1.193 114.342 115.700 -0.275 0.000 2.348 218 S HA -0.155 4.315 4.470 -0.000 0.000 0.221 218 S C 1.722 176.296 174.600 -0.043 0.000 1.033 218 S CA 1.095 59.176 58.200 -0.199 0.000 1.010 218 S CB -0.774 62.297 63.200 -0.215 0.000 0.891 218 S HN 0.505 nan 8.310 nan 0.000 0.442 219 Y N 1.962 122.313 120.300 0.086 0.000 2.139 219 Y HA -0.159 4.391 4.550 -0.000 0.000 0.282 219 Y C 3.019 179.072 175.900 0.256 0.000 1.179 219 Y CA 1.974 60.222 58.100 0.246 0.000 1.161 219 Y CB -1.178 37.548 38.460 0.443 0.000 0.970 219 Y HN 0.299 nan 8.280 nan 0.000 0.511 220 T N -0.406 114.340 114.554 0.319 0.000 2.777 220 T HA -0.150 4.199 4.350 -0.000 0.000 0.266 220 T C 1.924 176.703 174.700 0.131 0.000 1.040 220 T CA 1.419 63.657 62.100 0.230 0.000 1.141 220 T CB -0.185 68.737 68.868 0.089 0.000 0.868 220 T HN 0.290 nan 8.240 nan 0.000 0.444 221 R N 0.835 121.368 120.500 0.055 0.000 2.092 221 R HA 0.007 4.347 4.340 -0.000 0.000 0.231 221 R C 2.937 179.255 176.300 0.030 0.000 1.119 221 R CA 1.319 57.431 56.100 0.021 0.000 0.970 221 R CB -0.322 29.965 30.300 -0.021 0.000 0.864 221 R HN 0.214 nan 8.270 nan 0.000 0.440 222 S N 0.834 116.553 115.700 0.032 0.000 2.348 222 S HA -0.179 4.291 4.470 -0.000 0.000 0.221 222 S C 1.801 176.335 174.600 -0.110 0.000 1.033 222 S CA 1.319 59.506 58.200 -0.021 0.000 1.010 222 S CB -0.117 63.051 63.200 -0.054 0.000 0.891 222 S HN 0.303 nan 8.310 nan 0.000 0.442 223 K N 1.337 121.713 120.400 -0.040 0.000 2.009 223 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 223 K C 2.245 178.931 176.600 0.144 0.000 1.049 223 K CA 1.345 57.687 56.287 0.093 0.000 0.929 223 K CB -0.440 32.274 32.500 0.356 0.000 0.714 223 K HN 0.277 nan 8.250 nan 0.000 0.440 224 A N 0.998 123.887 122.820 0.114 0.000 1.917 224 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 224 A C 2.331 179.939 177.584 0.041 0.000 1.182 224 A CA 2.166 54.251 52.037 0.080 0.000 0.633 224 A CB -0.872 18.159 19.000 0.052 0.000 0.819 224 A HN 0.547 nan 8.150 nan 0.000 0.448 225 A N -1.841 120.979 122.820 0.002 0.000 1.898 225 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 225 A C 1.984 179.491 177.584 -0.128 0.000 1.181 225 A CA 1.236 53.184 52.037 -0.148 0.000 0.620 225 A CB -0.833 18.023 19.000 -0.240 0.000 0.819 225 A HN 0.732 nan 8.150 nan 0.000 0.442 226 W N 0.247 121.604 121.300 0.095 0.000 2.358 226 W HA -0.109 4.551 4.660 0.000 0.000 0.303 226 W C 2.332 178.913 176.519 0.102 0.000 1.208 226 W CA 1.469 58.913 57.345 0.165 0.000 1.274 226 W CB -0.053 29.431 29.460 0.039 0.000 1.138 226 W HN 0.417 nan 8.180 nan 0.000 0.515 227 E N -0.545 119.828 120.200 0.289 0.000 2.204 227 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 227 E C 2.037 178.702 176.600 0.109 0.000 0.989 227 E CA 0.964 57.482 56.400 0.196 0.000 0.824 227 E CB -0.275 29.523 29.700 0.163 0.000 0.756 227 E HN 0.204 nan 8.360 nan 0.000 0.477 228 A N 0.324 123.172 122.820 0.046 0.000 2.238 228 A HA 0.241 4.561 4.320 -0.000 0.000 0.208 228 A C 1.624 179.180 177.584 -0.046 0.000 1.177 228 A CA 0.689 52.718 52.037 -0.013 0.000 0.804 228 A CB -0.311 18.655 19.000 -0.055 0.000 0.823 228 A HN 0.294 nan 8.150 nan 0.000 0.482 229 G N -0.083 108.705 108.800 -0.021 0.000 2.176 229 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.252 229 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.252 229 G C 0.682 175.465 174.900 -0.196 0.000 1.024 229 G CA 0.725 45.801 45.100 -0.039 0.000 0.755 229 G HN 0.558 nan 8.290 nan 0.000 0.507 230 K N -1.062 119.093 120.400 -0.409 0.000 2.555 230 K HA 0.200 4.520 4.320 -0.000 0.000 0.193 230 K C 0.845 176.967 176.600 -0.797 0.000 1.032 230 K CA 0.558 56.480 56.287 -0.608 0.000 1.004 230 K CB -0.042 32.005 32.500 -0.755 0.000 0.804 230 K HN 0.462 nan 8.250 nan 0.000 0.496 231 F N -1.262 118.430 119.950 -0.430 0.000 2.683 231 F HA 0.232 4.759 4.527 0.000 0.000 0.306 231 F C 1.823 177.445 175.800 -0.296 0.000 1.102 231 F CA -0.608 57.102 58.000 -0.484 0.000 1.244 231 F CB 0.339 38.727 39.000 -1.020 0.000 1.029 231 F HN -0.046 nan 8.300 nan 0.000 0.545 232 G N 0.244 108.985 108.800 -0.097 0.000 2.448 232 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 232 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 232 G C 1.542 176.404 174.900 -0.063 0.000 1.127 232 G CA 0.775 45.855 45.100 -0.034 0.000 0.766 232 G HN 0.215 nan 8.290 nan 0.000 0.552 233 N N -0.284 118.320 118.700 -0.160 0.000 2.299 233 N HA 0.053 4.793 4.740 -0.000 0.000 0.187 233 N C 1.695 176.966 175.510 -0.398 0.000 1.099 233 N CA 0.384 53.306 53.050 -0.213 0.000 0.867 233 N CB 0.632 39.016 38.487 -0.172 0.000 0.974 233 N HN 0.595 nan 8.380 nan 0.000 0.477 234 E N 0.079 120.044 120.200 -0.393 0.000 2.132 234 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 234 E C -0.199 176.384 176.600 -0.028 0.000 0.951 234 E CA 0.315 56.533 56.400 -0.304 0.000 0.843 234 E CB 0.641 30.270 29.700 -0.118 0.000 0.807 234 E HN -0.166 nan 8.360 nan 0.000 0.467 235 V N 3.279 123.212 119.914 0.033 0.000 2.472 235 V HA 0.291 4.411 4.120 -0.000 0.000 0.290 235 V C 0.213 176.367 176.094 0.100 0.000 1.037 235 V CA -0.594 61.768 62.300 0.103 0.000 0.908 235 V CB 1.338 33.291 31.823 0.217 0.000 0.985 235 V HN 0.226 nan 8.190 nan 0.000 0.454 236 I N 3.544 124.167 120.570 0.088 0.000 2.493 236 I HA 0.703 4.873 4.170 -0.000 0.000 0.298 236 I C -2.499 173.664 176.117 0.077 0.000 0.998 236 I CA -2.544 58.801 61.300 0.075 0.000 1.137 236 I CB 2.132 40.164 38.000 0.054 0.000 1.310 236 I HN 0.364 nan 8.210 nan 0.000 0.445 237 P HA 0.199 nan 4.420 nan 0.000 0.272 237 P C -0.734 176.587 177.300 0.035 0.000 1.230 237 P CA -0.244 62.888 63.100 0.053 0.000 0.788 237 P CB 1.473 33.202 31.700 0.048 0.000 0.949 238 V N 1.512 121.439 119.914 0.022 0.000 2.540 238 V HA 0.295 4.415 4.120 -0.000 0.000 0.302 238 V C 0.197 176.294 176.094 0.005 0.000 1.035 238 V CA -0.326 61.982 62.300 0.013 0.000 0.873 238 V CB 1.886 33.716 31.823 0.010 0.000 0.992 238 V HN 0.508 nan 8.190 nan 0.000 0.428 239 T N 4.455 119.012 114.554 0.005 0.000 2.743 239 T HA 0.450 4.800 4.350 -0.000 0.000 0.292 239 T C -0.200 174.499 174.700 -0.003 0.000 0.972 239 T CA -0.229 61.872 62.100 0.000 0.000 0.967 239 T CB 1.157 70.027 68.868 0.003 0.000 0.926 239 T HN 0.360 nan 8.240 nan 0.000 0.459 240 V N 5.156 125.065 119.914 -0.008 0.000 2.364 240 V HA 0.472 4.592 4.120 -0.000 0.000 0.272 240 V C 0.701 176.789 176.094 -0.010 0.000 1.036 240 V CA -0.801 61.492 62.300 -0.011 0.000 0.880 240 V CB 0.984 32.797 31.823 -0.016 0.000 0.991 240 V HN 1.044 nan 8.190 nan 0.000 0.460 241 T N 2.427 116.976 114.554 -0.009 0.000 2.792 241 T HA 0.777 5.127 4.350 -0.000 0.000 0.280 241 T C -0.763 173.932 174.700 -0.010 0.000 0.990 241 T CA -0.673 61.422 62.100 -0.008 0.000 0.960 241 T CB 1.556 70.421 68.868 -0.005 0.000 0.939 241 T HN 0.262 nan 8.240 nan 0.000 0.439 242 V N 3.303 123.211 119.914 -0.010 0.000 2.604 242 V HA 0.470 4.590 4.120 -0.000 0.000 0.305 242 V C 0.336 176.425 176.094 -0.009 0.000 1.043 242 V CA -1.206 61.087 62.300 -0.011 0.000 0.888 242 V CB 2.001 33.816 31.823 -0.014 0.000 0.995 242 V HN 0.971 nan 8.190 nan 0.000 0.429 243 K N 2.436 122.831 120.400 -0.009 0.000 2.447 243 K HA 0.336 4.656 4.320 -0.000 0.000 0.281 243 K C 1.167 177.763 176.600 -0.008 0.000 1.031 243 K CA 1.212 57.494 56.287 -0.007 0.000 1.019 243 K CB 0.222 32.718 32.500 -0.007 0.000 0.918 243 K HN 1.189 nan 8.250 nan 0.000 0.476 244 G N 2.672 111.468 108.800 -0.007 0.000 2.148 244 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 244 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 244 G C -0.165 174.730 174.900 -0.009 0.000 0.981 244 G CA 0.225 45.320 45.100 -0.007 0.000 0.670 244 G HN 0.615 nan 8.290 nan 0.000 0.528 245 Q N -0.424 119.370 119.800 -0.009 0.000 2.495 245 Q HA 0.531 4.871 4.340 -0.000 0.000 0.287 245 Q C -2.539 173.455 176.000 -0.010 0.000 1.078 245 Q CA -1.802 53.995 55.803 -0.010 0.000 0.793 245 Q CB 2.773 31.504 28.738 -0.013 0.000 1.459 245 Q HN 0.216 nan 8.270 nan 0.000 0.422 246 P HA 0.124 nan 4.420 nan 0.000 0.274 246 P C -0.971 176.323 177.300 -0.011 0.000 1.231 246 P CA -0.319 62.775 63.100 -0.010 0.000 0.790 246 P CB 0.552 32.246 31.700 -0.010 0.000 0.951 247 D N 0.372 120.766 120.400 -0.009 0.000 2.472 247 D HA 0.116 4.756 4.640 -0.000 0.000 0.237 247 D C -0.169 176.124 176.300 -0.011 0.000 1.141 247 D CA 0.382 54.376 54.000 -0.009 0.000 0.875 247 D CB 0.353 41.150 40.800 -0.006 0.000 1.192 247 D HN -0.020 nan 8.370 nan 0.000 0.450 248 V N 2.955 122.861 119.914 -0.014 0.000 2.384 248 V HA 0.225 4.344 4.120 -0.000 0.000 0.287 248 V C 0.115 176.200 176.094 -0.015 0.000 1.020 248 V CA -0.850 61.440 62.300 -0.017 0.000 0.850 248 V CB 1.916 33.725 31.823 -0.023 0.000 0.987 248 V HN 0.223 nan 8.190 nan 0.000 0.436 249 V N 6.054 125.959 119.914 -0.014 0.000 2.364 249 V HA 0.301 4.421 4.120 -0.000 0.000 0.272 249 V C 0.056 176.139 176.094 -0.019 0.000 1.036 249 V CA -0.470 61.824 62.300 -0.010 0.000 0.880 249 V CB 1.580 33.402 31.823 -0.002 0.000 0.991 249 V HN 0.623 nan 8.190 nan 0.000 0.460 250 V N 6.830 126.732 119.914 -0.020 0.000 2.348 250 V HA 0.298 4.418 4.120 -0.000 0.000 0.270 250 V C 0.921 177.000 176.094 -0.025 0.000 1.037 250 V CA -0.345 61.934 62.300 -0.035 0.000 0.872 250 V CB 0.926 32.727 31.823 -0.035 0.000 1.002 250 V HN 1.041 nan 8.190 nan 0.000 0.464 251 K N 3.595 123.967 120.400 -0.047 0.000 2.412 251 K HA 0.332 4.652 4.320 -0.000 0.000 0.202 251 K C 0.317 176.876 176.600 -0.068 0.000 1.102 251 K CA -0.233 56.050 56.287 -0.007 0.000 1.027 251 K CB 0.964 33.477 32.500 0.023 0.000 0.931 251 K HN 0.747 nan 8.250 nan 0.000 0.557 252 E N 0.749 120.780 120.200 -0.281 0.000 2.416 252 E HA 0.244 4.594 4.350 -0.000 0.000 0.273 252 E C -1.427 174.837 176.600 -0.560 0.000 0.935 252 E CA -1.052 54.866 56.400 -0.805 0.000 0.784 252 E CB 0.942 29.828 29.700 -1.356 0.000 1.301 252 E HN -0.114 nan 8.360 nan 0.000 0.454 253 D N 1.263 121.282 120.400 -0.636 0.000 2.488 253 D HA -0.051 4.589 4.640 -0.000 0.000 0.238 253 D C 0.372 176.563 176.300 -0.180 0.000 1.138 253 D CA 0.507 54.394 54.000 -0.187 0.000 0.873 253 D CB 1.272 42.110 40.800 0.064 0.000 1.183 253 D HN 0.606 nan 8.370 nan 0.000 0.458 254 E N 1.266 121.397 120.200 -0.114 0.000 2.190 254 E HA -0.140 4.209 4.350 -0.000 0.000 0.191 254 E C 1.230 177.748 176.600 -0.137 0.000 0.978 254 E CA 0.331 56.641 56.400 -0.150 0.000 0.839 254 E CB 0.323 29.971 29.700 -0.088 0.000 0.787 254 E HN 0.303 nan 8.360 nan 0.000 0.473 255 E N -0.081 120.112 120.200 -0.011 0.000 2.150 255 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 255 E C 1.783 178.456 176.600 0.122 0.000 0.985 255 E CA 1.301 57.737 56.400 0.059 0.000 0.814 255 E CB -0.351 29.409 29.700 0.099 0.000 0.752 255 E HN 0.515 nan 8.360 nan 0.000 0.466 256 Y N -0.550 119.802 120.300 0.087 0.000 2.509 256 Y HA 0.158 4.708 4.550 0.000 0.000 0.293 256 Y C 1.380 177.430 175.900 0.249 0.000 1.133 256 Y CA 0.687 58.924 58.100 0.229 0.000 1.283 256 Y CB -0.148 38.405 38.460 0.156 0.000 1.001 256 Y HN -0.140 nan 8.280 nan 0.000 0.555 257 K N 0.757 120.877 120.400 -0.466 0.000 2.418 257 K HA 0.128 4.448 4.320 -0.000 0.000 0.195 257 K C 0.320 176.811 176.600 -0.182 0.000 1.035 257 K CA 0.151 56.216 56.287 -0.370 0.000 1.003 257 K CB 0.092 32.293 32.500 -0.497 0.000 0.793 257 K HN 0.238 nan 8.250 nan 0.000 0.494 258 R N 1.488 121.942 120.500 -0.077 0.000 3.657 258 R HA 0.209 4.549 4.340 -0.000 0.000 0.220 258 R C -0.995 175.254 176.300 -0.085 0.000 1.548 258 R CA -0.102 55.965 56.100 -0.054 0.000 1.465 258 R CB 0.450 30.755 30.300 0.008 0.000 1.330 258 R HN -0.110 nan 8.270 nan 0.000 0.707 259 V N 0.882 120.663 119.914 -0.222 0.000 3.167 259 V HA 0.281 4.401 4.120 -0.000 0.000 0.293 259 V C -1.894 173.974 176.094 -0.377 0.000 1.379 259 V CA -0.813 61.256 62.300 -0.386 0.000 1.019 259 V CB 2.795 34.107 31.823 -0.852 0.000 1.115 259 V HN 0.475 nan 8.190 nan 0.000 0.442 260 D N 3.919 124.140 120.400 -0.299 0.000 2.479 260 D HA 0.314 4.954 4.640 -0.000 0.000 0.246 260 D C 0.306 176.549 176.300 -0.095 0.000 1.336 260 D CA -0.351 53.498 54.000 -0.250 0.000 0.967 260 D CB 1.183 41.902 40.800 -0.135 0.000 1.275 260 D HN 0.266 nan 8.370 nan 0.000 0.577 261 F N 1.715 121.608 119.950 -0.095 0.000 2.250 261 F HA -0.144 4.383 4.527 -0.000 0.000 0.301 261 F C 2.695 178.471 175.800 -0.039 0.000 1.077 261 F CA 1.197 59.156 58.000 -0.070 0.000 1.348 261 F CB -1.026 37.949 39.000 -0.042 0.000 1.040 261 F HN 0.426 nan 8.300 nan 0.000 0.509 262 S N -0.295 115.481 115.700 0.127 0.000 2.423 262 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 262 S C 1.780 176.409 174.600 0.048 0.000 1.014 262 S CA 0.873 59.116 58.200 0.072 0.000 0.965 262 S CB -0.423 62.800 63.200 0.038 0.000 0.785 262 S HN 0.422 nan 8.310 nan 0.000 0.495 263 K N 0.469 120.890 120.400 0.035 0.000 2.361 263 K HA 0.246 4.566 4.320 -0.000 0.000 0.196 263 K C 1.826 178.449 176.600 0.037 0.000 1.039 263 K CA 0.460 56.760 56.287 0.023 0.000 1.001 263 K CB -0.106 32.394 32.500 0.001 0.000 0.795 263 K HN 0.197 nan 8.250 nan 0.000 0.495 264 V N 2.534 122.485 119.914 0.061 0.000 2.252 264 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 264 V C -1.047 175.084 176.094 0.060 0.000 1.056 264 V CA 1.973 64.316 62.300 0.072 0.000 1.022 264 V CB -0.986 30.898 31.823 0.101 0.000 0.641 264 V HN 0.273 nan 8.190 nan 0.000 0.445 265 P HA -0.038 nan 4.420 nan 0.000 0.245 265 P C 0.952 178.272 177.300 0.033 0.000 1.212 265 P CA 0.992 64.117 63.100 0.041 0.000 0.774 265 P CB -0.062 31.659 31.700 0.035 0.000 0.999 266 K N -0.805 119.613 120.400 0.031 0.000 2.352 266 K HA 0.176 4.496 4.320 -0.000 0.000 0.194 266 K C 0.970 177.582 176.600 0.019 0.000 1.038 266 K CA -0.097 56.203 56.287 0.021 0.000 1.023 266 K CB 0.060 32.570 32.500 0.016 0.000 0.840 266 K HN 0.178 nan 8.250 nan 0.000 0.519 267 L N 2.363 123.601 121.223 0.025 0.000 2.483 267 L HA 0.025 4.365 4.340 -0.000 0.000 0.276 267 L C 0.359 177.238 176.870 0.014 0.000 1.213 267 L CA 0.060 54.912 54.840 0.020 0.000 0.843 267 L CB 0.245 42.324 42.059 0.034 0.000 1.107 267 L HN 0.043 nan 8.230 nan 0.000 0.487 268 K N 0.678 121.076 120.400 -0.003 0.000 2.295 268 K HA 0.130 4.450 4.320 -0.000 0.000 0.270 268 K C 0.187 176.776 176.600 -0.019 0.000 1.011 268 K CA -0.292 55.986 56.287 -0.015 0.000 0.953 268 K CB 0.478 32.957 32.500 -0.034 0.000 0.956 268 K HN 0.608 nan 8.250 nan 0.000 0.477 269 T N -0.974 113.574 114.554 -0.009 0.000 3.176 269 T HA 0.127 4.477 4.350 -0.000 0.000 0.301 269 T C 1.186 175.854 174.700 -0.054 0.000 1.115 269 T CA -0.849 61.255 62.100 0.007 0.000 1.027 269 T CB -0.382 68.508 68.868 0.037 0.000 1.063 269 T HN 0.397 nan 8.240 nan 0.000 0.669 270 V N -0.720 119.082 119.914 -0.186 0.000 3.141 270 V HA 0.136 4.256 4.120 -0.000 0.000 0.265 270 V C 1.333 177.136 176.094 -0.485 0.000 1.126 270 V CA 0.661 62.735 62.300 -0.377 0.000 1.141 270 V CB -1.401 30.087 31.823 -0.558 0.000 0.743 270 V HN 0.699 nan 8.190 nan 0.000 0.492 271 F N 0.733 120.660 119.950 -0.038 0.000 2.727 271 F HA 0.479 5.005 4.527 -0.000 0.000 0.302 271 F C 1.018 176.805 175.800 -0.022 0.000 1.097 271 F CA -0.018 57.953 58.000 -0.048 0.000 1.330 271 F CB 0.219 39.181 39.000 -0.064 0.000 1.084 271 F HN 0.292 nan 8.300 nan 0.000 0.578 272 Q N 0.188 120.048 119.800 0.100 0.000 2.548 272 Q HA 0.089 4.429 4.340 -0.000 0.000 0.232 272 Q C 0.298 176.317 176.000 0.032 0.000 0.838 272 Q CA -0.238 55.605 55.803 0.067 0.000 1.032 272 Q CB 1.195 29.976 28.738 0.072 0.000 1.548 272 Q HN 0.134 nan 8.270 nan 0.000 0.479 273 K N 1.728 122.138 120.400 0.017 0.000 2.057 273 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 273 K C -0.165 176.441 176.600 0.010 0.000 1.050 273 K CA 1.202 57.493 56.287 0.006 0.000 0.935 273 K CB 0.470 32.971 32.500 0.003 0.000 0.715 273 K HN 0.452 nan 8.250 nan 0.000 0.439 274 E N 1.118 121.326 120.200 0.013 0.000 2.156 274 E HA 0.099 4.449 4.350 -0.000 0.000 0.279 274 E C -0.726 175.882 176.600 0.013 0.000 0.965 274 E CA -0.280 56.127 56.400 0.012 0.000 0.789 274 E CB 1.292 30.998 29.700 0.010 0.000 1.098 274 E HN 0.276 nan 8.360 nan 0.000 0.397 275 N N 0.547 119.254 118.700 0.012 0.000 2.747 275 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 275 N C 0.321 175.840 175.510 0.015 0.000 1.107 275 N CA 0.825 53.881 53.050 0.011 0.000 0.707 275 N CB -0.837 37.654 38.487 0.007 0.000 1.054 275 N HN 0.622 nan 8.380 nan 0.000 0.555 276 G N -0.932 107.881 108.800 0.023 0.000 2.572 276 G HA2 0.455 4.415 3.960 -0.000 0.000 0.261 276 G HA3 0.455 4.415 3.960 -0.000 0.000 0.261 276 G C 0.969 175.893 174.900 0.039 0.000 1.197 276 G CA 0.370 45.492 45.100 0.036 0.000 0.870 276 G HN 0.315 nan 8.290 nan 0.000 0.548 277 T N -3.784 110.802 114.554 0.054 0.000 3.100 277 T HA 0.142 4.492 4.350 -0.000 0.000 0.255 277 T C 0.453 175.210 174.700 0.096 0.000 0.893 277 T CA 0.046 62.180 62.100 0.056 0.000 0.882 277 T CB -0.013 68.873 68.868 0.030 0.000 1.266 277 T HN 0.323 nan 8.240 nan 0.000 0.528 278 V N 4.038 124.032 119.914 0.134 0.000 2.530 278 V HA 0.625 4.745 4.120 -0.000 0.000 0.282 278 V C 0.718 176.990 176.094 0.297 0.000 1.048 278 V CA 0.086 62.526 62.300 0.232 0.000 0.997 278 V CB 0.845 32.800 31.823 0.219 0.000 0.987 278 V HN 0.810 nan 8.190 nan 0.000 0.477 279 T N 1.428 116.153 114.554 0.285 0.000 2.864 279 T HA 0.677 5.027 4.350 -0.000 0.000 0.289 279 T C 1.026 175.877 174.700 0.253 0.000 1.082 279 T CA -0.063 62.160 62.100 0.204 0.000 1.009 279 T CB 1.958 70.905 68.868 0.132 0.000 1.234 279 T HN 0.651 nan 8.240 nan 0.000 0.526 280 A N 0.507 123.415 122.820 0.146 0.000 1.978 280 A HA 0.205 4.525 4.320 -0.000 0.000 0.220 280 A C 2.477 180.172 177.584 0.186 0.000 1.170 280 A CA 2.131 54.258 52.037 0.151 0.000 0.636 280 A CB -1.478 17.564 19.000 0.070 0.000 0.810 280 A HN 1.302 nan 8.150 nan 0.000 0.448 281 A N 0.989 123.917 122.820 0.180 0.000 1.930 281 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 281 A C 1.691 179.451 177.584 0.293 0.000 1.176 281 A CA 1.645 53.819 52.037 0.227 0.000 0.632 281 A CB -0.555 18.544 19.000 0.165 0.000 0.819 281 A HN 0.749 nan 8.150 nan 0.000 0.445 282 N N -0.170 118.684 118.700 0.256 0.000 2.336 282 N HA 0.341 5.081 4.740 -0.000 0.000 0.189 282 N C 0.325 175.997 175.510 0.270 0.000 1.113 282 N CA 0.664 53.873 53.050 0.265 0.000 0.858 282 N CB -0.177 38.448 38.487 0.231 0.000 0.970 282 N HN 0.377 nan 8.380 nan 0.000 0.471 283 A N 0.305 123.291 122.820 0.277 0.000 2.269 283 A HA 0.642 4.962 4.320 -0.000 0.000 0.319 283 A C 0.464 178.059 177.584 0.017 0.000 1.110 283 A CA -0.468 51.680 52.037 0.185 0.000 0.847 283 A CB 0.361 19.580 19.000 0.365 0.000 1.161 283 A HN 0.417 nan 8.150 nan 0.000 0.497 284 S N 0.240 115.815 115.700 -0.209 0.000 2.580 284 S HA 0.443 4.913 4.470 -0.000 0.000 0.266 284 S C 0.468 175.059 174.600 -0.015 0.000 1.354 284 S CA 0.300 58.431 58.200 -0.116 0.000 1.008 284 S CB 0.174 63.272 63.200 -0.170 0.000 0.898 284 S HN 1.321 nan 8.310 nan 0.000 0.555 285 T N -0.883 113.691 114.554 0.033 0.000 2.938 285 T HA 0.619 4.969 4.350 -0.000 0.000 0.285 285 T C -0.057 174.650 174.700 0.011 0.000 1.028 285 T CA -1.192 60.933 62.100 0.042 0.000 1.005 285 T CB 0.296 69.209 68.868 0.074 0.000 1.157 285 T HN 0.579 nan 8.240 nan 0.000 0.550 286 L N 1.813 123.005 121.223 -0.053 0.000 2.331 286 L HA 0.552 4.892 4.340 -0.000 0.000 0.278 286 L C -0.118 176.784 176.870 0.053 0.000 1.106 286 L CA -0.593 54.185 54.840 -0.103 0.000 0.824 286 L CB 0.102 41.905 42.059 -0.426 0.000 1.142 286 L HN 0.734 nan 8.230 nan 0.000 0.443 287 N N 0.725 119.467 118.700 0.071 0.000 2.934 287 N HA 0.478 5.218 4.740 -0.000 0.000 0.253 287 N C -1.871 173.686 175.510 0.079 0.000 1.466 287 N CA -0.885 52.225 53.050 0.100 0.000 0.858 287 N CB 1.632 40.163 38.487 0.073 0.000 1.459 287 N HN 0.417 nan 8.380 nan 0.000 0.532 288 D N -0.432 120.006 120.400 0.065 0.000 2.498 288 D HA 0.745 5.385 4.640 -0.000 0.000 0.247 288 D C -0.325 175.994 176.300 0.031 0.000 1.070 288 D CA -0.262 53.762 54.000 0.040 0.000 0.842 288 D CB 1.842 42.661 40.800 0.031 0.000 1.361 288 D HN 0.656 nan 8.370 nan 0.000 0.484 289 G N -0.571 108.244 108.800 0.025 0.000 2.368 289 G HA2 0.651 4.611 3.960 -0.000 0.000 0.293 289 G HA3 0.651 4.611 3.960 -0.000 0.000 0.293 289 G C -1.957 172.959 174.900 0.027 0.000 1.467 289 G CA -0.396 44.721 45.100 0.028 0.000 0.804 289 G HN 0.592 nan 8.290 nan 0.000 0.535 290 A N -1.056 121.783 122.820 0.032 0.000 2.572 290 A HA 1.094 5.414 4.320 -0.000 0.000 0.295 290 A C -0.346 177.264 177.584 0.043 0.000 1.072 290 A CA 0.175 52.233 52.037 0.034 0.000 0.691 290 A CB 1.609 20.626 19.000 0.028 0.000 1.291 290 A HN 2.541 nan 8.150 nan 0.000 0.404 291 A N 0.008 122.856 122.820 0.046 0.000 2.475 291 A HA 1.011 5.331 4.320 -0.000 0.000 0.301 291 A C -0.468 177.146 177.584 0.051 0.000 1.059 291 A CA -0.021 52.050 52.037 0.056 0.000 0.710 291 A CB 1.547 20.587 19.000 0.066 0.000 1.288 291 A HN 2.623 nan 8.150 nan 0.000 0.408 292 A N 0.844 123.696 122.820 0.054 0.000 2.520 292 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 292 A C -1.797 175.813 177.584 0.044 0.000 1.051 292 A CA -0.355 51.708 52.037 0.043 0.000 0.690 292 A CB 0.986 20.007 19.000 0.035 0.000 1.281 292 A HN 0.916 nan 8.150 nan 0.000 0.402 293 L N 1.301 122.541 121.223 0.028 0.000 2.362 293 L HA 0.628 4.968 4.340 -0.000 0.000 0.271 293 L C -0.251 176.620 176.870 0.002 0.000 1.002 293 L CA -0.629 54.222 54.840 0.017 0.000 0.818 293 L CB 2.001 44.065 42.059 0.008 0.000 1.298 293 L HN 0.434 nan 8.230 nan 0.000 0.420 294 V N 4.148 124.062 119.914 -0.002 0.000 2.383 294 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 294 V C -0.002 176.080 176.094 -0.020 0.000 1.036 294 V CA -0.426 61.867 62.300 -0.012 0.000 0.889 294 V CB 1.149 32.968 31.823 -0.006 0.000 0.985 294 V HN 0.468 nan 8.190 nan 0.000 0.459 295 L N 6.263 127.469 121.223 -0.028 0.000 2.334 295 L HA 0.720 5.060 4.340 -0.000 0.000 0.276 295 L C -0.259 176.594 176.870 -0.027 0.000 1.014 295 L CA -0.359 54.465 54.840 -0.028 0.000 0.815 295 L CB 1.863 43.901 42.059 -0.035 0.000 1.268 295 L HN 0.522 nan 8.230 nan 0.000 0.428 296 M N 0.864 120.453 119.600 -0.019 0.000 2.618 296 M HA 0.374 4.854 4.480 -0.000 0.000 0.281 296 M C -0.215 176.078 176.300 -0.010 0.000 1.267 296 M CA -0.733 54.557 55.300 -0.017 0.000 0.845 296 M CB 2.802 35.393 32.600 -0.015 0.000 1.732 296 M HN 0.647 nan 8.290 nan 0.000 0.461 297 T N -0.805 113.744 114.554 -0.009 0.000 2.898 297 T HA 0.413 4.763 4.350 -0.000 0.000 0.301 297 T C 1.106 175.802 174.700 -0.007 0.000 1.049 297 T CA -0.076 62.021 62.100 -0.006 0.000 1.095 297 T CB 1.125 69.990 68.868 -0.006 0.000 0.976 297 T HN 0.728 nan 8.240 nan 0.000 0.539 298 A N 1.749 124.565 122.820 -0.006 0.000 1.917 298 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 298 A C 2.050 179.629 177.584 -0.008 0.000 1.182 298 A CA 1.884 53.916 52.037 -0.009 0.000 0.633 298 A CB -0.999 17.996 19.000 -0.008 0.000 0.819 298 A HN 0.914 nan 8.150 nan 0.000 0.448 299 D N -0.144 120.252 120.400 -0.007 0.000 2.117 299 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 299 D C 2.246 178.542 176.300 -0.006 0.000 0.987 299 D CA 1.531 55.527 54.000 -0.006 0.000 0.829 299 D CB -0.421 40.376 40.800 -0.004 0.000 0.961 299 D HN 0.440 nan 8.370 nan 0.000 0.460 300 A N 0.914 123.730 122.820 -0.006 0.000 1.898 300 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 300 A C 2.305 179.884 177.584 -0.008 0.000 1.181 300 A CA 2.070 54.102 52.037 -0.007 0.000 0.620 300 A CB -0.685 18.310 19.000 -0.008 0.000 0.819 300 A HN 0.226 nan 8.150 nan 0.000 0.442 301 A N -0.219 122.595 122.820 -0.010 0.000 1.933 301 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 301 A C 2.128 179.706 177.584 -0.010 0.000 1.175 301 A CA 2.029 54.060 52.037 -0.011 0.000 0.628 301 A CB -0.428 18.564 19.000 -0.014 0.000 0.814 301 A HN 0.565 nan 8.150 nan 0.000 0.444 302 K N -0.430 119.964 120.400 -0.009 0.000 2.025 302 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 302 K C 2.351 178.947 176.600 -0.007 0.000 1.049 302 K CA 1.395 57.677 56.287 -0.008 0.000 0.933 302 K CB -0.233 32.262 32.500 -0.008 0.000 0.714 302 K HN 0.420 nan 8.250 nan 0.000 0.438 303 R N 0.563 121.060 120.500 -0.006 0.000 2.105 303 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 303 R C 1.661 177.958 176.300 -0.005 0.000 1.135 303 R CA 1.453 57.550 56.100 -0.005 0.000 0.967 303 R CB -0.113 30.184 30.300 -0.004 0.000 0.861 303 R HN 0.257 nan 8.270 nan 0.000 0.442 304 L N 0.879 122.099 121.223 -0.005 0.000 2.628 304 L HA 0.129 4.469 4.340 -0.000 0.000 0.229 304 L C -0.170 176.697 176.870 -0.005 0.000 1.137 304 L CA -0.197 54.640 54.840 -0.005 0.000 0.909 304 L CB 0.072 42.127 42.059 -0.006 0.000 1.137 304 L HN 0.246 nan 8.230 nan 0.000 0.470 305 N N 0.170 118.867 118.700 -0.006 0.000 2.740 305 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 305 N C -0.525 174.981 175.510 -0.007 0.000 1.062 305 N CA 0.406 53.452 53.050 -0.007 0.000 0.704 305 N CB -1.392 37.092 38.487 -0.005 0.000 0.968 305 N HN 0.045 nan 8.380 nan 0.000 0.547 306 V N 0.626 120.535 119.914 -0.009 0.000 2.472 306 V HA 0.324 4.444 4.120 -0.000 0.000 0.290 306 V C 0.721 176.807 176.094 -0.013 0.000 1.037 306 V CA -0.319 61.975 62.300 -0.010 0.000 0.908 306 V CB 2.093 33.910 31.823 -0.010 0.000 0.985 306 V HN 0.168 nan 8.190 nan 0.000 0.454 307 T N 7.121 121.666 114.554 -0.015 0.000 2.762 307 T HA 0.392 4.742 4.350 -0.000 0.000 0.303 307 T C -2.384 172.301 174.700 -0.025 0.000 0.977 307 T CA -0.848 61.240 62.100 -0.020 0.000 0.961 307 T CB 0.960 69.817 68.868 -0.019 0.000 0.944 307 T HN 0.481 nan 8.240 nan 0.000 0.481 308 P HA 0.318 nan 4.420 nan 0.000 0.274 308 P C 0.655 177.923 177.300 -0.052 0.000 1.231 308 P CA -0.585 62.493 63.100 -0.038 0.000 0.790 308 P CB 0.975 32.654 31.700 -0.035 0.000 0.951 309 L N 0.110 121.291 121.223 -0.070 0.000 2.127 309 L HA 0.218 4.558 4.340 -0.000 0.000 0.203 309 L C 1.089 177.898 176.870 -0.101 0.000 1.080 309 L CA 1.069 55.851 54.840 -0.098 0.000 0.768 309 L CB -0.320 41.648 42.059 -0.152 0.000 0.924 309 L HN 0.453 nan 8.230 nan 0.000 0.444 310 A N -0.593 122.174 122.820 -0.087 0.000 2.612 310 A HA 0.595 4.915 4.320 -0.000 0.000 0.293 310 A C -1.105 176.448 177.584 -0.051 0.000 1.075 310 A CA -0.590 51.399 52.037 -0.080 0.000 0.680 310 A CB 1.353 20.298 19.000 -0.092 0.000 1.279 310 A HN 0.053 nan 8.150 nan 0.000 0.411 311 R N 1.072 121.547 120.500 -0.041 0.000 2.407 311 R HA 0.648 4.987 4.340 -0.000 0.000 0.303 311 R C -1.112 175.199 176.300 0.018 0.000 0.981 311 R CA -0.582 55.511 56.100 -0.011 0.000 0.905 311 R CB 0.650 30.942 30.300 -0.014 0.000 1.099 311 R HN 0.659 nan 8.270 nan 0.000 0.459 312 I N 5.504 126.101 120.570 0.045 0.000 2.337 312 I HA 0.021 4.191 4.170 -0.000 0.000 0.291 312 I C 0.950 177.123 176.117 0.094 0.000 1.046 312 I CA -0.294 61.063 61.300 0.095 0.000 1.324 312 I CB 1.536 39.623 38.000 0.146 0.000 1.409 312 I HN 0.576 nan 8.210 nan 0.000 0.494 313 V N 6.136 126.101 119.914 0.086 0.000 2.426 313 V HA 0.252 4.372 4.120 -0.000 0.000 0.242 313 V C 0.807 176.878 176.094 -0.038 0.000 1.036 313 V CA 1.155 63.481 62.300 0.043 0.000 1.044 313 V CB -0.029 31.844 31.823 0.083 0.000 0.688 313 V HN 0.875 nan 8.190 nan 0.000 0.462 314 A N -0.257 122.539 122.820 -0.040 0.000 2.586 314 A HA 0.761 5.081 4.320 -0.000 0.000 0.291 314 A C -1.647 175.894 177.584 -0.073 0.000 1.062 314 A CA -0.473 51.425 52.037 -0.231 0.000 0.666 314 A CB 1.265 20.156 19.000 -0.181 0.000 1.281 314 A HN 0.457 nan 8.150 nan 0.000 0.421 315 F N -2.480 117.473 119.950 0.005 0.000 2.713 315 F HA 0.958 5.485 4.527 -0.000 0.000 0.311 315 F C -0.295 175.516 175.800 0.019 0.000 1.141 315 F CA -0.682 57.327 58.000 0.014 0.000 0.939 315 F CB 1.263 40.275 39.000 0.020 0.000 1.325 315 F HN 1.623 nan 8.300 nan 0.000 0.453 316 A N 0.364 123.350 122.820 0.277 0.000 2.612 316 A HA 0.665 4.985 4.320 -0.000 0.000 0.293 316 A C -2.252 175.429 177.584 0.161 0.000 1.075 316 A CA -0.779 51.363 52.037 0.175 0.000 0.680 316 A CB 1.699 20.758 19.000 0.097 0.000 1.279 316 A HN 0.762 nan 8.150 nan 0.000 0.411 317 D N 0.296 120.773 120.400 0.128 0.000 2.350 317 D HA 0.675 5.315 4.640 -0.000 0.000 0.245 317 D C -0.269 176.087 176.300 0.094 0.000 1.036 317 D CA 0.111 54.174 54.000 0.105 0.000 0.848 317 D CB 2.253 43.105 40.800 0.087 0.000 1.307 317 D HN 0.869 nan 8.370 nan 0.000 0.469 318 A N 0.533 123.416 122.820 0.104 0.000 2.423 318 A HA 0.890 5.210 4.320 -0.000 0.000 0.304 318 A C -1.325 176.314 177.584 0.092 0.000 1.104 318 A CA -0.585 51.514 52.037 0.102 0.000 0.757 318 A CB 2.008 21.107 19.000 0.166 0.000 1.313 318 A HN 0.588 nan 8.150 nan 0.000 0.423 319 A N -0.050 122.806 122.820 0.060 0.000 2.515 319 A HA 0.835 5.155 4.320 -0.000 0.000 0.298 319 A C -0.373 177.222 177.584 0.019 0.000 1.059 319 A CA 0.062 52.130 52.037 0.053 0.000 0.698 319 A CB 1.137 20.155 19.000 0.030 0.000 1.289 319 A HN 2.358 nan 8.150 nan 0.000 0.404 320 V N -1.737 118.200 119.914 0.037 0.000 3.084 320 V HA 0.690 4.810 4.120 -0.000 0.000 0.311 320 V C -0.367 175.731 176.094 0.007 0.000 1.311 320 V CA -1.072 61.233 62.300 0.008 0.000 1.062 320 V CB 1.010 32.866 31.823 0.054 0.000 1.113 320 V HN 0.802 nan 8.190 nan 0.000 0.468 321 E N 1.476 121.673 120.200 -0.005 0.000 2.452 321 E HA 0.112 4.462 4.350 -0.000 0.000 0.261 321 E C -1.849 174.773 176.600 0.038 0.000 0.987 321 E CA -1.019 55.374 56.400 -0.011 0.000 0.926 321 E CB 1.028 30.721 29.700 -0.012 0.000 0.934 321 E HN 0.496 nan 8.360 nan 0.000 0.452 322 P HA -0.192 nan 4.420 nan 0.000 0.216 322 P C 1.519 178.951 177.300 0.221 0.000 1.154 322 P CA 1.064 64.253 63.100 0.148 0.000 0.865 322 P CB 0.098 31.913 31.700 0.193 0.000 0.789 323 I N -0.822 119.834 120.570 0.143 0.000 2.567 323 I HA -0.184 3.986 4.170 -0.000 0.000 0.257 323 I C 0.486 176.600 176.117 -0.005 0.000 1.184 323 I CA 1.575 62.938 61.300 0.105 0.000 1.451 323 I CB -0.083 37.946 38.000 0.047 0.000 1.089 323 I HN -0.127 nan 8.210 nan 0.000 0.441 324 D N 0.418 120.818 120.400 0.000 0.000 2.395 324 D HA -0.010 4.630 4.640 -0.000 0.000 0.226 324 D C 1.617 177.867 176.300 -0.083 0.000 1.146 324 D CA -0.004 53.945 54.000 -0.084 0.000 0.830 324 D CB -0.099 40.690 40.800 -0.019 0.000 0.958 324 D HN 0.434 nan 8.370 nan 0.000 0.501 325 F N 1.001 120.969 119.950 0.030 0.000 2.184 325 F HA -0.069 4.458 4.527 -0.000 0.000 0.301 325 F C -1.076 174.751 175.800 0.045 0.000 1.076 325 F CA 0.558 58.586 58.000 0.048 0.000 1.295 325 F CB -2.069 36.965 39.000 0.057 0.000 1.026 325 F HN -0.034 nan 8.300 nan 0.000 0.494 326 P HA -0.179 nan 4.420 nan 0.000 0.218 326 P C 1.808 179.050 177.300 -0.097 0.000 1.146 326 P CA 2.181 65.116 63.100 -0.276 0.000 0.813 326 P CB -0.387 31.050 31.700 -0.438 0.000 0.778 327 I N -5.387 115.137 120.570 -0.077 0.000 3.603 327 I HA 0.237 4.407 4.170 -0.000 0.000 0.297 327 I C 1.892 178.021 176.117 0.021 0.000 1.269 327 I CA 0.461 61.730 61.300 -0.052 0.000 1.361 327 I CB -0.628 37.354 38.000 -0.030 0.000 1.063 327 I HN -0.240 nan 8.210 nan 0.000 0.448 328 A N 2.503 125.405 122.820 0.136 0.000 1.940 328 A HA -0.026 4.293 4.320 -0.000 0.000 0.219 328 A C 0.138 177.809 177.584 0.145 0.000 1.176 328 A CA 1.647 53.816 52.037 0.220 0.000 0.631 328 A CB -1.891 17.232 19.000 0.204 0.000 0.814 328 A HN 0.409 nan 8.150 nan 0.000 0.446 329 P HA -0.077 nan 4.420 nan 0.000 0.220 329 P C 1.526 178.832 177.300 0.010 0.000 1.148 329 P CA 0.940 64.082 63.100 0.070 0.000 0.803 329 P CB -0.104 31.638 31.700 0.070 0.000 0.782 330 V N -1.390 118.447 119.914 -0.129 0.000 2.295 330 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 330 V C 2.089 178.037 176.094 -0.244 0.000 1.049 330 V CA 1.920 64.060 62.300 -0.268 0.000 1.024 330 V CB -1.478 30.031 31.823 -0.523 0.000 0.648 330 V HN 0.056 nan 8.190 nan 0.000 0.447 331 Y N 0.638 120.963 120.300 0.042 0.000 2.200 331 Y HA -0.024 4.526 4.550 -0.000 0.000 0.290 331 Y C 2.525 178.457 175.900 0.054 0.000 1.137 331 Y CA 0.960 59.084 58.100 0.040 0.000 1.163 331 Y CB -1.186 37.291 38.460 0.028 0.000 0.988 331 Y HN 0.171 nan 8.280 nan 0.000 0.518 332 A N 0.239 123.171 122.820 0.186 0.000 1.902 332 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 332 A C 2.472 180.130 177.584 0.124 0.000 1.181 332 A CA 1.864 53.988 52.037 0.146 0.000 0.623 332 A CB -1.221 17.860 19.000 0.135 0.000 0.818 332 A HN 0.392 nan 8.150 nan 0.000 0.443 333 A N -0.525 122.371 122.820 0.127 0.000 1.902 333 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 333 A C 2.431 180.090 177.584 0.124 0.000 1.181 333 A CA 2.035 54.162 52.037 0.151 0.000 0.623 333 A CB -0.890 18.275 19.000 0.275 0.000 0.818 333 A HN 0.452 nan 8.150 nan 0.000 0.443 334 S N -0.321 115.445 115.700 0.110 0.000 2.383 334 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 334 S C 1.992 176.638 174.600 0.076 0.000 1.030 334 S CA 1.832 60.089 58.200 0.093 0.000 1.002 334 S CB -0.435 62.820 63.200 0.092 0.000 0.829 334 S HN 0.577 nan 8.310 nan 0.000 0.467 335 M N 0.627 120.279 119.600 0.086 0.000 2.080 335 M HA -0.112 4.368 4.480 -0.000 0.000 0.260 335 M C 2.145 178.459 176.300 0.024 0.000 1.068 335 M CA 1.310 56.645 55.300 0.058 0.000 1.109 335 M CB -0.661 31.981 32.600 0.069 0.000 1.342 335 M HN 0.158 nan 8.290 nan 0.000 0.405 336 V N 0.623 120.552 119.914 0.025 0.000 2.295 336 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 336 V C 2.287 178.354 176.094 -0.044 0.000 1.049 336 V CA 1.610 63.902 62.300 -0.014 0.000 1.024 336 V CB -0.698 31.125 31.823 -0.000 0.000 0.648 336 V HN 0.459 nan 8.190 nan 0.000 0.447 337 L N -0.116 121.090 121.223 -0.028 0.000 2.012 337 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 337 L C 2.621 179.464 176.870 -0.045 0.000 1.073 337 L CA 2.076 56.886 54.840 -0.050 0.000 0.748 337 L CB -0.649 41.409 42.059 -0.001 0.000 0.891 337 L HN 0.318 nan 8.230 nan 0.000 0.431 338 K N 0.060 120.451 120.400 -0.016 0.000 2.097 338 K HA -0.236 4.084 4.320 -0.000 0.000 0.205 338 K C 1.811 178.392 176.600 -0.031 0.000 1.050 338 K CA 1.730 58.008 56.287 -0.015 0.000 0.938 338 K CB -0.050 32.453 32.500 0.005 0.000 0.718 338 K HN 0.160 nan 8.250 nan 0.000 0.442 339 D N 0.088 120.465 120.400 -0.038 0.000 2.123 339 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 339 D C 1.626 177.886 176.300 -0.067 0.000 0.992 339 D CA 1.251 55.219 54.000 -0.054 0.000 0.833 339 D CB 0.158 40.917 40.800 -0.068 0.000 0.954 339 D HN 0.066 nan 8.370 nan 0.000 0.455 340 V N -0.875 118.989 119.914 -0.084 0.000 3.174 340 V HA 0.254 4.374 4.120 -0.000 0.000 0.254 340 V C 1.619 177.655 176.094 -0.097 0.000 1.120 340 V CA 0.748 62.987 62.300 -0.101 0.000 1.114 340 V CB -0.007 31.730 31.823 -0.145 0.000 0.756 340 V HN 0.487 nan 8.190 nan 0.000 0.467 341 G N 0.906 109.655 108.800 -0.085 0.000 2.204 341 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 341 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 341 G C -0.204 174.642 174.900 -0.091 0.000 1.062 341 G CA 0.068 45.126 45.100 -0.069 0.000 0.798 341 G HN 0.391 nan 8.290 nan 0.000 0.496 342 L N -0.744 120.405 121.223 -0.124 0.000 2.334 342 L HA 0.617 4.957 4.340 -0.000 0.000 0.272 342 L C 0.760 177.584 176.870 -0.078 0.000 1.020 342 L CA -1.020 53.730 54.840 -0.149 0.000 0.812 342 L CB 1.541 43.426 42.059 -0.291 0.000 1.264 342 L HN 0.032 nan 8.230 nan 0.000 0.439 343 K N 0.618 120.989 120.400 -0.048 0.000 2.095 343 K HA 0.218 4.538 4.320 -0.000 0.000 0.252 343 K C 0.731 177.358 176.600 0.045 0.000 0.977 343 K CA -0.715 55.575 56.287 0.006 0.000 0.900 343 K CB 1.790 34.299 32.500 0.016 0.000 1.060 343 K HN 0.493 nan 8.250 nan 0.000 0.449 344 K N 0.520 120.992 120.400 0.120 0.000 2.113 344 K HA -0.221 4.098 4.320 -0.000 0.000 0.208 344 K C 0.882 177.637 176.600 0.258 0.000 1.047 344 K CA 1.755 58.208 56.287 0.277 0.000 0.928 344 K CB -0.051 32.617 32.500 0.279 0.000 0.716 344 K HN 0.405 nan 8.250 nan 0.000 0.446 345 E N 1.271 121.559 120.200 0.147 0.000 2.333 345 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 345 E C 1.143 177.802 176.600 0.099 0.000 1.007 345 E CA 1.225 57.698 56.400 0.121 0.000 0.845 345 E CB -0.089 29.655 29.700 0.074 0.000 0.766 345 E HN 0.399 nan 8.360 nan 0.000 0.507 346 D N -0.223 120.214 120.400 0.062 0.000 2.347 346 D HA -0.032 4.608 4.640 -0.000 0.000 0.213 346 D C 0.130 176.461 176.300 0.051 0.000 0.985 346 D CA 0.331 54.355 54.000 0.039 0.000 0.879 346 D CB 0.262 41.035 40.800 -0.046 0.000 0.919 346 D HN 0.126 nan 8.370 nan 0.000 0.526 347 I N 1.314 121.888 120.570 0.007 0.000 2.352 347 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 347 I C 1.422 177.533 176.117 -0.010 0.000 1.036 347 I CA -0.511 60.720 61.300 -0.116 0.000 1.336 347 I CB 0.903 38.575 38.000 -0.548 0.000 1.407 347 I HN -0.190 nan 8.210 nan 0.000 0.497 348 A N 7.918 130.731 122.820 -0.010 0.000 1.930 348 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 348 A C 0.888 178.501 177.584 0.048 0.000 1.176 348 A CA 0.837 52.892 52.037 0.030 0.000 0.632 348 A CB 0.112 19.116 19.000 0.007 0.000 0.819 348 A HN 0.761 nan 8.150 nan 0.000 0.445 349 M N -3.367 116.217 119.600 -0.025 0.000 2.433 349 M HA 0.644 5.124 4.480 -0.000 0.000 0.290 349 M C -2.244 174.032 176.300 -0.039 0.000 1.173 349 M CA -0.656 54.678 55.300 0.056 0.000 0.905 349 M CB 1.411 34.048 32.600 0.061 0.000 1.692 349 M HN 0.104 nan 8.290 nan 0.000 0.462 350 W N 1.315 122.647 121.300 0.054 0.000 2.520 350 W HA 0.541 5.200 4.660 -0.001 0.000 0.323 350 W C -0.318 176.244 176.519 0.071 0.000 1.062 350 W CA 0.004 57.382 57.345 0.055 0.000 1.215 350 W CB 1.329 30.814 29.460 0.042 0.000 1.340 350 W HN 0.497 nan 8.180 nan 0.000 0.516 351 E N 2.867 123.228 120.200 0.268 0.000 2.149 351 E HA 0.299 4.649 4.350 -0.000 0.000 0.255 351 E C -1.180 175.537 176.600 0.195 0.000 0.888 351 E CA -0.602 55.922 56.400 0.207 0.000 0.742 351 E CB 1.737 31.535 29.700 0.164 0.000 1.164 351 E HN 0.158 nan 8.360 nan 0.000 0.422 352 V N 3.648 123.669 119.914 0.178 0.000 2.311 352 V HA 0.129 4.249 4.120 -0.000 0.000 0.275 352 V C 0.395 176.529 176.094 0.067 0.000 1.022 352 V CA -1.027 61.348 62.300 0.125 0.000 0.830 352 V CB 1.027 32.903 31.823 0.089 0.000 1.012 352 V HN 0.482 nan 8.190 nan 0.000 0.452 353 N N 3.801 122.527 118.700 0.044 0.000 2.359 353 N HA -0.059 4.681 4.740 -0.000 0.000 0.261 353 N C 0.638 176.112 175.510 -0.060 0.000 1.267 353 N CA 0.413 53.449 53.050 -0.023 0.000 0.864 353 N CB 0.487 38.941 38.487 -0.056 0.000 1.063 353 N HN 0.683 nan 8.380 nan 0.000 0.474 354 E N 2.942 123.090 120.200 -0.086 0.000 2.676 354 E HA 0.048 4.398 4.350 -0.000 0.000 0.318 354 E C 0.856 177.340 176.600 -0.194 0.000 1.514 354 E CA -0.262 56.091 56.400 -0.078 0.000 1.667 354 E CB -0.181 29.529 29.700 0.017 0.000 1.336 354 E HN 0.654 nan 8.360 nan 0.000 0.492 355 A N 1.254 123.945 122.820 -0.214 0.000 1.917 355 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 355 A C 0.453 177.652 177.584 -0.642 0.000 1.182 355 A CA 1.280 53.109 52.037 -0.345 0.000 0.633 355 A CB -0.026 18.965 19.000 -0.014 0.000 0.819 355 A HN 0.337 nan 8.150 nan 0.000 0.448 356 F N -3.484 116.484 119.950 0.030 0.000 2.619 356 F HA 0.393 4.919 4.527 -0.000 0.000 0.308 356 F C 1.290 177.074 175.800 -0.026 0.000 1.097 356 F CA -0.385 57.636 58.000 0.034 0.000 0.953 356 F CB 1.489 40.508 39.000 0.033 0.000 1.287 356 F HN -0.122 nan 8.300 nan 0.000 0.446 357 S N 1.258 117.058 115.700 0.167 0.000 2.392 357 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 357 S C 2.086 176.604 174.600 -0.136 0.000 1.041 357 S CA 1.239 59.442 58.200 0.005 0.000 1.026 357 S CB -0.237 63.086 63.200 0.205 0.000 0.845 357 S HN 0.651 nan 8.310 nan 0.000 0.465 358 L N 2.193 123.424 121.223 0.014 0.000 2.043 358 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 358 L C 2.119 178.930 176.870 -0.098 0.000 1.075 358 L CA 1.892 56.702 54.840 -0.049 0.000 0.752 358 L CB -1.244 40.785 42.059 -0.049 0.000 0.891 358 L HN 0.217 nan 8.230 nan 0.000 0.432 359 V N -0.144 119.751 119.914 -0.031 0.000 2.287 359 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 359 V C 2.794 178.807 176.094 -0.135 0.000 1.053 359 V CA 1.730 64.002 62.300 -0.047 0.000 1.027 359 V CB -0.619 31.256 31.823 0.087 0.000 0.646 359 V HN 0.351 nan 8.190 nan 0.000 0.447 360 V N -0.264 119.506 119.914 -0.241 0.000 2.343 360 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 360 V C 2.301 178.205 176.094 -0.316 0.000 1.051 360 V CA 1.927 64.027 62.300 -0.332 0.000 1.036 360 V CB -0.652 30.790 31.823 -0.635 0.000 0.654 360 V HN 0.433 nan 8.190 nan 0.000 0.451 361 L N 0.190 121.209 121.223 -0.341 0.000 2.056 361 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 361 L C 2.787 179.560 176.870 -0.162 0.000 1.078 361 L CA 1.530 56.240 54.840 -0.218 0.000 0.749 361 L CB -0.840 41.120 42.059 -0.166 0.000 0.901 361 L HN 0.353 nan 8.230 nan 0.000 0.433 362 A N 0.100 122.827 122.820 -0.155 0.000 1.908 362 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 362 A C 2.102 179.593 177.584 -0.156 0.000 1.181 362 A CA 1.971 53.924 52.037 -0.141 0.000 0.627 362 A CB -0.679 18.237 19.000 -0.140 0.000 0.818 362 A HN 0.488 nan 8.150 nan 0.000 0.445 363 N N -0.284 118.316 118.700 -0.166 0.000 2.106 363 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 363 N C 1.802 177.176 175.510 -0.228 0.000 1.029 363 N CA 1.616 54.554 53.050 -0.186 0.000 0.848 363 N CB -0.269 38.124 38.487 -0.156 0.000 1.007 363 N HN 0.510 nan 8.380 nan 0.000 0.423 364 I N 1.697 122.134 120.570 -0.220 0.000 2.208 364 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 364 I C 2.645 178.650 176.117 -0.187 0.000 1.097 364 I CA 1.184 62.346 61.300 -0.230 0.000 1.363 364 I CB -0.170 37.730 38.000 -0.166 0.000 1.051 364 I HN 0.152 nan 8.210 nan 0.000 0.413 365 K N 0.938 121.249 120.400 -0.149 0.000 2.026 365 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 365 K C 2.221 178.748 176.600 -0.121 0.000 1.048 365 K CA 1.577 57.794 56.287 -0.117 0.000 0.929 365 K CB -0.049 32.391 32.500 -0.099 0.000 0.713 365 K HN 0.210 nan 8.250 nan 0.000 0.439 366 M N 0.498 120.013 119.600 -0.141 0.000 2.175 366 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 366 M C 1.958 178.169 176.300 -0.149 0.000 1.063 366 M CA 1.318 56.533 55.300 -0.142 0.000 1.119 366 M CB 0.012 32.507 32.600 -0.175 0.000 1.377 366 M HN 0.136 nan 8.290 nan 0.000 0.415 367 L N -0.451 120.658 121.223 -0.190 0.000 2.509 367 L HA 0.029 4.369 4.340 -0.000 0.000 0.222 367 L C 0.079 176.843 176.870 -0.178 0.000 1.123 367 L CA 0.107 54.828 54.840 -0.199 0.000 0.856 367 L CB -0.247 41.624 42.059 -0.313 0.000 0.985 367 L HN 0.300 nan 8.230 nan 0.000 0.456 368 E N 1.461 121.561 120.200 -0.167 0.000 2.230 368 E HA -0.220 4.130 4.350 -0.000 0.000 0.206 368 E C -0.274 176.237 176.600 -0.148 0.000 1.309 368 E CA 0.310 56.633 56.400 -0.128 0.000 0.697 368 E CB -1.633 28.018 29.700 -0.081 0.000 1.146 368 E HN 0.597 nan 8.360 nan 0.000 0.363 369 I N -2.641 117.789 120.570 -0.233 0.000 2.607 369 I HA 0.449 4.619 4.170 -0.000 0.000 0.305 369 I C 0.461 176.471 176.117 -0.177 0.000 0.995 369 I CA -1.131 60.011 61.300 -0.264 0.000 1.148 369 I CB 1.315 38.949 38.000 -0.611 0.000 1.323 369 I HN -0.208 nan 8.210 nan 0.000 0.461 370 D N 6.379 126.720 120.400 -0.099 0.000 2.389 370 D HA 0.097 4.737 4.640 -0.000 0.000 0.263 370 D C -1.423 174.852 176.300 -0.041 0.000 1.255 370 D CA -2.043 51.934 54.000 -0.038 0.000 0.914 370 D CB 1.079 41.890 40.800 0.017 0.000 1.116 370 D HN 0.377 nan 8.370 nan 0.000 0.502 371 P HA -0.136 nan 4.420 nan 0.000 0.228 371 P C 0.808 178.129 177.300 0.034 0.000 1.151 371 P CA 0.677 63.778 63.100 0.002 0.000 0.770 371 P CB 0.436 32.147 31.700 0.018 0.000 0.786 372 Q N -0.109 119.711 119.800 0.033 0.000 2.472 372 Q HA 0.025 4.365 4.340 -0.000 0.000 0.208 372 Q C 1.425 177.469 176.000 0.073 0.000 0.958 372 Q CA 0.835 56.664 55.803 0.043 0.000 0.932 372 Q CB -0.006 28.751 28.738 0.033 0.000 1.007 372 Q HN 0.424 nan 8.270 nan 0.000 0.508 373 K N -0.183 120.279 120.400 0.103 0.000 2.358 373 K HA 0.195 4.515 4.320 -0.000 0.000 0.197 373 K C -0.186 176.560 176.600 0.243 0.000 1.025 373 K CA -0.021 56.375 56.287 0.182 0.000 1.104 373 K CB 1.314 33.976 32.500 0.271 0.000 0.855 373 K HN -0.136 nan 8.250 nan 0.000 0.531 374 V N 2.702 122.716 119.914 0.166 0.000 2.417 374 V HA 0.117 4.237 4.120 -0.000 0.000 0.291 374 V C -0.247 175.952 176.094 0.175 0.000 1.024 374 V CA -1.109 61.302 62.300 0.186 0.000 0.861 374 V CB 1.286 33.164 31.823 0.092 0.000 0.985 374 V HN 0.416 nan 8.190 nan 0.000 0.436 375 N N 3.449 122.265 118.700 0.193 0.000 2.686 375 N HA -0.210 4.530 4.740 -0.000 0.000 0.261 375 N C 0.948 176.519 175.510 0.101 0.000 1.001 375 N CA 0.656 53.798 53.050 0.153 0.000 0.764 375 N CB -0.708 37.883 38.487 0.174 0.000 0.898 375 N HN 0.734 nan 8.380 nan 0.000 0.544 376 I N -0.385 120.254 120.570 0.115 0.000 2.286 376 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 376 I C 1.117 177.261 176.117 0.045 0.000 1.115 376 I CA 1.185 62.532 61.300 0.078 0.000 1.392 376 I CB -0.089 37.964 38.000 0.088 0.000 1.065 376 I HN 0.208 nan 8.210 nan 0.000 0.418 377 N N 1.118 119.851 118.700 0.055 0.000 2.380 377 N HA 0.275 5.014 4.740 -0.000 0.000 0.255 377 N C 0.364 175.872 175.510 -0.003 0.000 1.158 377 N CA 0.628 53.677 53.050 -0.001 0.000 0.878 377 N CB 0.891 39.356 38.487 -0.036 0.000 1.138 377 N HN 0.428 nan 8.380 nan 0.000 0.509 378 G N -0.918 107.875 108.800 -0.011 0.000 2.685 378 G HA2 0.199 4.159 3.960 -0.000 0.000 0.387 378 G HA3 0.199 4.159 3.960 -0.000 0.000 0.387 378 G C -0.269 174.614 174.900 -0.029 0.000 1.324 378 G CA -0.564 44.518 45.100 -0.030 0.000 0.878 378 G HN 0.583 nan 8.290 nan 0.000 0.527 379 G N -2.998 105.777 108.800 -0.042 0.000 2.494 379 G HA2 0.749 4.709 3.960 -0.000 0.000 0.308 379 G HA3 0.749 4.709 3.960 -0.000 0.000 0.308 379 G C 0.997 175.862 174.900 -0.060 0.000 1.263 379 G CA 1.179 46.260 45.100 -0.031 0.000 0.840 379 G HN 2.156 nan 8.290 nan 0.000 0.479 380 A N -0.815 121.961 122.820 -0.072 0.000 2.032 380 A HA 0.081 4.401 4.320 -0.000 0.000 0.221 380 A C 2.456 179.983 177.584 -0.096 0.000 1.165 380 A CA 2.600 54.574 52.037 -0.104 0.000 0.645 380 A CB -0.590 18.253 19.000 -0.263 0.000 0.807 380 A HN 1.043 nan 8.150 nan 0.000 0.453 381 V N 0.382 120.242 119.914 -0.089 0.000 2.515 381 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 381 V C 2.708 178.646 176.094 -0.260 0.000 1.058 381 V CA 2.340 64.587 62.300 -0.088 0.000 1.064 381 V CB -0.390 31.443 31.823 0.017 0.000 0.675 381 V HN 0.833 nan 8.190 nan 0.000 0.461 382 S N -1.757 113.696 115.700 -0.412 0.000 2.539 382 S HA 0.215 4.685 4.470 -0.000 0.000 0.226 382 S C 1.612 176.110 174.600 -0.171 0.000 1.054 382 S CA 0.007 57.770 58.200 -0.729 0.000 0.910 382 S CB -0.014 62.626 63.200 -0.933 0.000 0.818 382 S HN 0.424 nan 8.310 nan 0.000 0.490 383 L N 1.538 122.714 121.223 -0.078 0.000 2.446 383 L HA 0.400 4.740 4.340 -0.000 0.000 0.219 383 L C 1.337 178.228 176.870 0.034 0.000 1.116 383 L CA 0.491 55.345 54.840 0.024 0.000 0.844 383 L CB -0.681 41.376 42.059 -0.004 0.000 0.970 383 L HN 0.643 nan 8.230 nan 0.000 0.457 384 G N -0.210 108.600 108.800 0.017 0.000 2.663 384 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 384 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 384 G C -1.034 173.927 174.900 0.101 0.000 1.288 384 G CA -0.668 44.466 45.100 0.057 0.000 0.836 384 G HN 0.295 nan 8.290 nan 0.000 0.584 385 H N 1.013 120.068 119.070 -0.026 0.000 2.488 385 H HA 0.558 5.114 4.556 0.000 0.000 0.237 385 H C -2.592 172.720 175.328 -0.028 0.000 1.395 385 H CA -2.115 53.909 56.048 -0.039 0.000 1.491 385 H CB 1.063 30.777 29.762 -0.080 0.000 1.567 385 H HN 0.371 nan 8.280 nan 0.000 0.508 386 P HA 0.071 nan 4.420 nan 0.000 0.274 386 P C 1.688 178.906 177.300 -0.137 0.000 1.291 386 P CA -0.166 62.899 63.100 -0.058 0.000 0.815 386 P CB 0.154 31.858 31.700 0.006 0.000 0.897 387 I N 1.089 121.472 120.570 -0.311 0.000 2.208 387 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 387 I C 1.842 177.875 176.117 -0.140 0.000 1.097 387 I CA 1.970 63.009 61.300 -0.435 0.000 1.363 387 I CB -1.316 36.395 38.000 -0.482 0.000 1.051 387 I HN 0.248 nan 8.210 nan 0.000 0.413 388 G N 0.868 109.616 108.800 -0.086 0.000 2.509 388 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 388 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 388 G C 1.664 176.566 174.900 0.003 0.000 1.124 388 G CA 0.661 45.742 45.100 -0.033 0.000 0.776 388 G HN 0.449 nan 8.290 nan 0.000 0.547 389 M N 0.435 120.044 119.600 0.014 0.000 2.447 389 M HA 0.082 4.562 4.480 -0.000 0.000 0.266 389 M C 2.347 178.689 176.300 0.069 0.000 1.120 389 M CA 0.854 56.178 55.300 0.041 0.000 1.166 389 M CB -0.133 32.489 32.600 0.038 0.000 1.349 389 M HN 0.157 nan 8.290 nan 0.000 0.463 390 S N 1.029 116.795 115.700 0.110 0.000 2.383 390 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 390 S C 1.858 176.513 174.600 0.093 0.000 1.030 390 S CA 1.464 59.743 58.200 0.130 0.000 1.002 390 S CB -0.880 62.462 63.200 0.236 0.000 0.829 390 S HN 0.751 nan 8.310 nan 0.000 0.467 391 G N 0.950 109.803 108.800 0.088 0.000 2.448 391 G HA2 0.013 3.973 3.960 -0.000 0.000 0.219 391 G HA3 0.013 3.973 3.960 -0.000 0.000 0.219 391 G C 1.447 176.381 174.900 0.057 0.000 1.127 391 G CA 0.849 45.989 45.100 0.067 0.000 0.766 391 G HN 0.580 nan 8.290 nan 0.000 0.552 392 A N 0.676 123.530 122.820 0.056 0.000 1.874 392 A HA 0.127 4.447 4.320 -0.000 0.000 0.214 392 A C 2.270 179.897 177.584 0.073 0.000 1.189 392 A CA 1.554 53.623 52.037 0.054 0.000 0.615 392 A CB -0.448 18.581 19.000 0.048 0.000 0.830 392 A HN 0.324 nan 8.150 nan 0.000 0.443 393 R N 0.619 121.167 120.500 0.080 0.000 2.096 393 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 393 R C 2.126 178.503 176.300 0.128 0.000 1.139 393 R CA 2.286 58.445 56.100 0.099 0.000 0.952 393 R CB -0.675 29.672 30.300 0.078 0.000 0.854 393 R HN 0.703 nan 8.270 nan 0.000 0.436 394 I N -1.778 118.858 120.570 0.109 0.000 2.315 394 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 394 I C 1.871 178.069 176.117 0.135 0.000 1.117 394 I CA 1.093 62.472 61.300 0.132 0.000 1.404 394 I CB -0.373 37.687 38.000 0.101 0.000 1.071 394 I HN -0.043 nan 8.210 nan 0.000 0.419 395 V N 2.501 122.472 119.914 0.094 0.000 2.307 395 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 395 V C 2.931 179.062 176.094 0.061 0.000 1.045 395 V CA 2.189 64.528 62.300 0.064 0.000 1.024 395 V CB -1.572 30.274 31.823 0.039 0.000 0.651 395 V HN 0.644 nan 8.190 nan 0.000 0.449 396 G N -1.020 107.835 108.800 0.092 0.000 2.442 396 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.219 396 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.219 396 G C 1.450 176.464 174.900 0.189 0.000 1.141 396 G CA 1.323 46.492 45.100 0.115 0.000 0.763 396 G HN 0.643 nan 8.290 nan 0.000 0.554 397 H N 0.498 119.648 119.070 0.133 0.000 2.326 397 H HA 0.108 4.664 4.556 -0.000 0.000 0.301 397 H C 2.553 177.934 175.328 0.088 0.000 1.081 397 H CA 1.316 57.455 56.048 0.152 0.000 1.334 397 H CB -0.293 29.554 29.762 0.142 0.000 1.385 397 H HN 0.263 nan 8.280 nan 0.000 0.504 398 L N -0.025 121.181 121.223 -0.029 0.000 2.042 398 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 398 L C 2.789 179.568 176.870 -0.151 0.000 1.076 398 L CA 1.873 56.650 54.840 -0.106 0.000 0.749 398 L CB -0.917 41.123 42.059 -0.032 0.000 0.893 398 L HN 0.541 nan 8.230 nan 0.000 0.432 399 T N -3.826 110.638 114.554 -0.149 0.000 2.759 399 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 399 T C 1.821 176.319 174.700 -0.336 0.000 1.042 399 T CA 1.372 63.328 62.100 -0.240 0.000 1.140 399 T CB -0.417 68.277 68.868 -0.290 0.000 0.864 399 T HN 0.376 nan 8.240 nan 0.000 0.455 400 H N 0.767 119.753 119.070 -0.140 0.000 2.384 400 H HA 0.437 4.993 4.556 -0.000 0.000 0.300 400 H C 2.713 177.911 175.328 -0.216 0.000 1.057 400 H CA 1.248 57.202 56.048 -0.157 0.000 1.370 400 H CB -0.393 29.290 29.762 -0.132 0.000 1.417 400 H HN 0.583 nan 8.280 nan 0.000 0.527 401 A N 1.165 123.850 122.820 -0.225 0.000 2.021 401 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 401 A C 1.366 178.853 177.584 -0.162 0.000 1.163 401 A CA -0.099 51.782 52.037 -0.260 0.000 0.676 401 A CB -0.452 18.264 19.000 -0.474 0.000 0.818 401 A HN 0.118 nan 8.150 nan 0.000 0.453 402 L N 0.783 121.918 121.223 -0.147 0.000 2.483 402 L HA 0.085 4.425 4.340 -0.000 0.000 0.276 402 L C 0.356 177.165 176.870 -0.101 0.000 1.213 402 L CA 0.097 54.870 54.840 -0.112 0.000 0.843 402 L CB 0.506 42.496 42.059 -0.115 0.000 1.107 402 L HN 0.245 nan 8.230 nan 0.000 0.487 403 K N 1.656 122.004 120.400 -0.087 0.000 2.087 403 K HA 0.220 4.540 4.320 -0.000 0.000 0.255 403 K C -0.397 176.147 176.600 -0.093 0.000 0.988 403 K CA -0.807 55.432 56.287 -0.079 0.000 0.915 403 K CB 0.933 33.396 32.500 -0.062 0.000 1.043 403 K HN 0.475 nan 8.250 nan 0.000 0.457 404 Q N 0.273 120.021 119.800 -0.085 0.000 2.304 404 Q HA -0.116 4.224 4.340 -0.000 0.000 0.315 404 Q C 0.671 176.601 176.000 -0.117 0.000 1.075 404 Q CA 1.597 57.342 55.803 -0.096 0.000 0.988 404 Q CB 0.001 28.694 28.738 -0.076 0.000 1.146 404 Q HN 0.870 nan 8.270 nan 0.000 0.383 405 G N 3.080 111.785 108.800 -0.159 0.000 2.225 405 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 405 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 405 G C -0.227 174.485 174.900 -0.313 0.000 0.988 405 G CA 0.328 45.299 45.100 -0.215 0.000 0.625 405 G HN 0.654 nan 8.290 nan 0.000 0.527 406 E N -0.196 119.862 120.200 -0.238 0.000 2.343 406 E HA 0.495 4.845 4.350 -0.000 0.000 0.269 406 E C -0.648 175.790 176.600 -0.271 0.000 1.047 406 E CA -0.536 55.741 56.400 -0.205 0.000 0.874 406 E CB 0.640 30.277 29.700 -0.105 0.000 1.033 406 E HN 0.330 nan 8.360 nan 0.000 0.409 407 Y N 0.161 120.406 120.300 -0.092 0.000 2.323 407 Y HA 0.452 5.001 4.550 -0.000 0.000 0.331 407 Y C 0.793 176.591 175.900 -0.169 0.000 1.092 407 Y CA -0.330 57.697 58.100 -0.123 0.000 1.150 407 Y CB 1.863 40.244 38.460 -0.132 0.000 1.200 407 Y HN 0.503 nan 8.280 nan 0.000 0.472 408 G N 3.172 111.965 108.800 -0.011 0.000 2.495 408 G HA2 0.620 4.580 3.960 -0.000 0.000 0.318 408 G HA3 0.620 4.580 3.960 -0.000 0.000 0.318 408 G C -2.065 172.732 174.900 -0.172 0.000 1.257 408 G CA -0.761 44.267 45.100 -0.120 0.000 0.962 408 G HN 0.627 nan 8.290 nan 0.000 0.483 409 L N 1.784 122.817 121.223 -0.318 0.000 2.376 409 L HA 0.778 5.118 4.340 -0.000 0.000 0.275 409 L C 0.092 176.901 176.870 -0.102 0.000 0.987 409 L CA -0.793 53.866 54.840 -0.302 0.000 0.828 409 L CB 1.655 43.312 42.059 -0.669 0.000 1.249 409 L HN 0.661 nan 8.230 nan 0.000 0.409 410 A N 3.257 126.078 122.820 0.001 0.000 2.317 410 A HA 0.852 5.172 4.320 -0.000 0.000 0.327 410 A C -0.563 177.082 177.584 0.102 0.000 1.178 410 A CA -0.255 51.828 52.037 0.077 0.000 0.817 410 A CB 1.432 20.474 19.000 0.069 0.000 1.189 410 A HN 0.699 nan 8.150 nan 0.000 0.489 411 S N 1.112 116.891 115.700 0.131 0.000 2.564 411 S HA 0.798 5.268 4.470 -0.000 0.000 0.274 411 S C -0.908 173.755 174.600 0.104 0.000 1.124 411 S CA -0.549 57.725 58.200 0.125 0.000 0.869 411 S CB 1.360 64.653 63.200 0.155 0.000 1.105 411 S HN 1.419 nan 8.310 nan 0.000 0.472 412 I N 1.781 122.409 120.570 0.097 0.000 2.627 412 I HA 0.458 4.628 4.170 -0.000 0.000 0.288 412 I C -0.437 175.743 176.117 0.104 0.000 1.202 412 I CA -0.714 60.638 61.300 0.086 0.000 1.050 412 I CB 1.148 39.192 38.000 0.073 0.000 1.264 412 I HN 1.238 nan 8.210 nan 0.000 0.429 413 C N 5.507 124.885 119.300 0.130 0.000 2.595 413 C HA 0.671 5.131 4.460 -0.000 0.000 0.384 413 C C -0.183 174.879 174.990 0.120 0.000 1.289 413 C CA -0.314 58.813 59.018 0.183 0.000 2.372 413 C CB 0.411 28.355 27.740 0.340 0.000 2.593 413 C HN 0.878 nan 8.230 nan 0.000 0.639 414 N N 0.451 119.205 118.700 0.089 0.000 2.277 414 N HA 0.416 5.156 4.740 -0.000 0.000 0.286 414 N C -0.280 175.166 175.510 -0.106 0.000 1.140 414 N CA -0.262 52.777 53.050 -0.018 0.000 0.799 414 N CB 1.712 40.206 38.487 0.012 0.000 1.596 414 N HN 1.105 nan 8.380 nan 0.000 0.473 415 G N -0.834 107.839 108.800 -0.211 0.000 2.368 415 G HA2 0.316 4.276 3.960 -0.000 0.000 0.233 415 G HA3 0.316 4.276 3.960 -0.000 0.000 0.233 415 G C 1.207 176.086 174.900 -0.035 0.000 1.267 415 G CA 0.600 45.571 45.100 -0.215 0.000 0.873 415 G HN 1.446 nan 8.290 nan 0.000 0.539 416 G N 0.257 109.091 108.800 0.056 0.000 2.195 416 G HA2 0.202 4.162 3.960 -0.000 0.000 0.246 416 G HA3 0.202 4.162 3.960 -0.000 0.000 0.246 416 G C 1.401 176.391 174.900 0.150 0.000 0.984 416 G CA 0.925 46.132 45.100 0.178 0.000 0.633 416 G HN 2.698 nan 8.290 nan 0.000 0.525 417 G N -1.284 107.617 108.800 0.168 0.000 2.154 417 G HA2 0.334 4.294 3.960 -0.000 0.000 0.186 417 G HA3 0.334 4.294 3.960 -0.000 0.000 0.186 417 G C 1.132 176.126 174.900 0.158 0.000 1.000 417 G CA 0.852 46.067 45.100 0.193 0.000 0.664 417 G HN 2.010 nan 8.290 nan 0.000 0.513 418 G N -0.708 108.172 108.800 0.134 0.000 2.511 418 G HA2 0.974 4.934 3.960 -0.000 0.000 0.316 418 G HA3 0.974 4.934 3.960 -0.000 0.000 0.316 418 G C -0.135 174.845 174.900 0.134 0.000 1.210 418 G CA 0.097 45.265 45.100 0.112 0.000 0.969 418 G HN 1.687 nan 8.290 nan 0.000 0.492 419 A N -0.547 122.345 122.820 0.119 0.000 2.589 419 A HA 0.769 5.089 4.320 -0.000 0.000 0.296 419 A C -0.420 177.226 177.584 0.103 0.000 1.062 419 A CA -0.500 51.608 52.037 0.118 0.000 0.686 419 A CB 1.386 20.468 19.000 0.136 0.000 1.282 419 A HN 0.977 nan 8.150 nan 0.000 0.404 420 S N -0.352 115.405 115.700 0.094 0.000 2.607 420 S HA 0.932 5.402 4.470 -0.000 0.000 0.303 420 S C -0.133 174.529 174.600 0.103 0.000 1.086 420 S CA 0.002 58.258 58.200 0.094 0.000 0.995 420 S CB 1.820 65.060 63.200 0.066 0.000 1.084 420 S HN 1.940 nan 8.310 nan 0.000 0.507 421 A N 1.729 124.620 122.820 0.119 0.000 2.539 421 A HA 0.887 5.207 4.320 -0.000 0.000 0.296 421 A C -1.166 176.503 177.584 0.142 0.000 1.073 421 A CA -0.678 51.431 52.037 0.118 0.000 0.700 421 A CB 1.680 20.750 19.000 0.117 0.000 1.296 421 A HN 0.837 nan 8.150 nan 0.000 0.405 422 M N 1.686 121.353 119.600 0.112 0.000 2.371 422 M HA 0.640 5.119 4.480 -0.000 0.000 0.287 422 M C -2.430 173.910 176.300 0.067 0.000 1.149 422 M CA -0.782 54.603 55.300 0.141 0.000 0.929 422 M CB 1.837 34.512 32.600 0.126 0.000 1.683 422 M HN 0.799 nan 8.290 nan 0.000 0.470 423 L N 6.782 128.044 121.223 0.066 0.000 2.313 423 L HA 0.788 5.128 4.340 -0.000 0.000 0.283 423 L C -1.261 175.648 176.870 0.065 0.000 1.013 423 L CA -0.394 54.454 54.840 0.014 0.000 0.816 423 L CB 1.482 43.520 42.059 -0.036 0.000 1.236 423 L HN 0.722 nan 8.230 nan 0.000 0.419 424 I N 1.304 121.910 120.570 0.060 0.000 2.892 424 I HA 0.640 4.810 4.170 -0.000 0.000 0.306 424 I C -1.147 175.009 176.117 0.065 0.000 1.078 424 I CA -0.763 60.572 61.300 0.058 0.000 1.032 424 I CB 2.063 40.070 38.000 0.011 0.000 1.229 424 I HN 0.760 nan 8.210 nan 0.000 0.435 425 Q N 3.220 123.012 119.800 -0.012 0.000 2.340 425 Q HA 0.383 4.723 4.340 -0.000 0.000 0.268 425 Q C -1.087 174.813 176.000 -0.167 0.000 1.031 425 Q CA -0.956 54.733 55.803 -0.191 0.000 0.804 425 Q CB 2.105 30.619 28.738 -0.372 0.000 1.286 425 Q HN 0.647 nan 8.270 nan 0.000 0.448 426 K N 3.260 123.549 120.400 -0.186 0.000 2.350 426 K HA 0.260 4.580 4.320 -0.000 0.000 0.279 426 K C -0.920 175.594 176.600 -0.143 0.000 1.027 426 K CA 0.141 56.339 56.287 -0.149 0.000 0.969 426 K CB 0.364 32.779 32.500 -0.141 0.000 0.954 426 K HN 0.574 nan 8.250 nan 0.000 0.474 427 L N 0.000 121.156 121.223 -0.111 0.000 2.949 427 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 427 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 427 L CB 0.000 42.014 42.059 -0.074 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502