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_A 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 31.702 31.700 0.004 0.000 0.726 38 T N 1.372 115.921 114.554 -0.009 0.000 2.909 38 T HA 0.448 4.798 4.350 0.000 0.000 0.286 38 T C 0.693 175.382 174.700 -0.019 0.000 1.002 38 T CA -0.663 61.430 62.100 -0.013 0.000 1.074 38 T CB 0.522 69.384 68.868 -0.010 0.000 0.984 38 T HN 0.242 nan 8.240 nan 0.000 0.495 39 L N 2.710 123.919 121.223 -0.023 0.000 2.525 39 L HA 0.132 4.473 4.340 0.000 0.000 0.278 39 L C 0.866 177.724 176.870 -0.019 0.000 1.218 39 L CA 0.224 55.048 54.840 -0.027 0.000 0.878 39 L CB -0.027 42.017 42.059 -0.026 0.000 1.127 39 L HN 0.480 nan 8.230 nan 0.000 0.492 40 K N 2.709 123.098 120.400 -0.019 0.000 2.118 40 K HA 0.228 4.548 4.320 0.000 0.000 0.264 40 K C -0.155 176.445 176.600 -0.001 0.000 1.000 40 K CA -0.656 55.624 56.287 -0.011 0.000 0.929 40 K CB 1.262 33.754 32.500 -0.013 0.000 1.021 40 K HN 0.508 nan 8.250 nan 0.000 0.463 41 E N 2.022 122.222 120.200 0.001 0.000 2.331 41 E HA 0.153 4.503 4.350 0.000 0.000 0.272 41 E C -1.135 175.473 176.600 0.014 0.000 1.036 41 E CA -0.568 55.837 56.400 0.008 0.000 0.864 41 E CB 1.029 30.730 29.700 0.002 0.000 1.035 41 E HN 0.168 nan 8.360 nan 0.000 0.408 42 V N 4.999 124.931 119.914 0.030 0.000 2.513 42 V HA 0.364 4.485 4.120 0.000 0.000 0.299 42 V C -0.062 176.045 176.094 0.022 0.000 1.035 42 V CA -0.672 61.647 62.300 0.031 0.000 0.889 42 V CB 1.437 33.297 31.823 0.062 0.000 0.988 42 V HN 0.601 nan 8.190 nan 0.000 0.440 43 V N 2.755 122.672 119.914 0.004 0.000 2.914 43 V HA 0.677 4.797 4.120 0.000 0.000 0.314 43 V C -0.532 175.552 176.094 -0.016 0.000 1.084 43 V CA -0.926 61.370 62.300 -0.008 0.000 0.963 43 V CB 2.054 33.867 31.823 -0.018 0.000 1.025 43 V HN 0.655 nan 8.190 nan 0.000 0.432 44 I N 3.270 123.824 120.570 -0.026 0.000 2.312 44 I HA 0.278 4.448 4.170 0.000 0.000 0.291 44 I C 0.890 176.979 176.117 -0.047 0.000 1.031 44 I CA -0.202 61.077 61.300 -0.036 0.000 1.293 44 I CB 1.676 39.648 38.000 -0.047 0.000 1.403 44 I HN 0.540 nan 8.210 nan 0.000 0.484 45 V N 4.006 123.899 119.914 -0.036 0.000 2.825 45 V HA 0.034 4.154 4.120 0.000 0.000 0.246 45 V C 0.739 176.814 176.094 -0.031 0.000 1.068 45 V CA 0.815 63.095 62.300 -0.034 0.000 1.088 45 V CB -0.026 31.784 31.823 -0.022 0.000 0.733 45 V HN 0.866 nan 8.190 nan 0.000 0.468 46 S N -0.796 114.892 115.700 -0.020 0.000 2.570 46 S HA 0.853 5.323 4.470 0.000 0.000 0.270 46 S C -0.945 173.671 174.600 0.027 0.000 1.149 46 S CA -0.104 58.100 58.200 0.007 0.000 0.837 46 S CB 2.446 65.666 63.200 0.033 0.000 1.124 46 S HN 0.752 nan 8.310 nan 0.000 0.465 47 A N 1.295 124.176 122.820 0.103 0.000 2.429 47 A HA 0.800 5.121 4.320 0.000 0.000 0.289 47 A C -0.576 177.154 177.584 0.244 0.000 1.043 47 A CA -0.603 51.524 52.037 0.151 0.000 0.722 47 A CB 1.366 20.437 19.000 0.118 0.000 1.243 47 A HN 0.902 nan 8.150 nan 0.000 0.415 48 T N 1.797 116.434 114.554 0.138 0.000 2.909 48 T HA 0.811 5.161 4.350 0.000 0.000 0.299 48 T C -0.411 174.337 174.700 0.079 0.000 1.073 48 T CA -0.698 61.462 62.100 0.100 0.000 0.999 48 T CB 1.771 70.683 68.868 0.074 0.000 1.098 48 T HN 1.004 nan 8.240 nan 0.000 0.477 49 R N -0.630 119.910 120.500 0.066 0.000 2.739 49 R HA 0.750 5.090 4.340 0.000 0.000 0.271 49 R C -0.373 175.961 176.300 0.057 0.000 1.010 49 R CA -1.027 55.109 56.100 0.060 0.000 0.897 49 R CB 0.733 31.070 30.300 0.062 0.000 1.236 49 R HN 0.674 nan 8.270 nan 0.000 0.466 50 T N -0.685 113.899 114.554 0.050 0.000 2.813 50 T HA 0.343 4.694 4.350 0.000 0.000 0.297 50 T C -2.079 172.658 174.700 0.061 0.000 1.036 50 T CA -1.320 60.810 62.100 0.050 0.000 1.044 50 T CB 0.619 69.508 68.868 0.035 0.000 0.993 50 T HN 0.391 nan 8.240 nan 0.000 0.535 51 P HA 0.281 nan 4.420 nan 0.000 0.271 51 P C -0.493 176.828 177.300 0.035 0.000 1.233 51 P CA -0.360 62.779 63.100 0.065 0.000 0.789 51 P CB 0.263 31.975 31.700 0.019 0.000 0.951 52 I N 0.835 121.424 120.570 0.031 0.000 2.315 52 I HA 0.342 4.512 4.170 0.000 0.000 0.291 52 I C 1.111 177.235 176.117 0.013 0.000 1.006 52 I CA -0.096 61.220 61.300 0.028 0.000 1.265 52 I CB 0.921 38.944 38.000 0.038 0.000 1.387 52 I HN 0.316 nan 8.210 nan 0.000 0.475 53 G N 4.015 112.823 108.800 0.014 0.000 2.425 53 G HA2 0.414 4.374 3.960 0.000 0.000 0.302 53 G HA3 0.414 4.374 3.960 0.000 0.000 0.302 53 G C -0.322 174.598 174.900 0.034 0.000 1.159 53 G CA -0.314 44.790 45.100 0.006 0.000 0.865 53 G HN 0.561 nan 8.290 nan 0.000 0.515 54 S N -0.230 115.489 115.700 0.031 0.000 2.614 54 S HA 0.262 4.732 4.470 0.000 0.000 0.265 54 S C -0.093 174.579 174.600 0.120 0.000 1.303 54 S CA -0.419 57.829 58.200 0.079 0.000 1.000 54 S CB 0.790 64.026 63.200 0.059 0.000 0.935 54 S HN 0.444 nan 8.310 nan 0.000 0.551 55 F N 2.748 122.699 119.950 0.002 0.000 2.593 55 F HA 0.078 4.605 4.527 0.000 0.000 0.393 55 F C 0.990 176.789 175.800 -0.001 0.000 1.037 55 F CA -0.216 57.785 58.000 0.001 0.000 1.195 55 F CB -0.776 38.230 39.000 0.011 0.000 1.034 55 F HN 0.511 nan 8.300 nan 0.000 0.552 56 L N 4.529 125.455 121.223 -0.496 0.000 4.001 56 L HA -0.304 4.036 4.340 0.000 0.000 0.413 56 L C 0.924 177.694 176.870 -0.168 0.000 1.185 56 L CA 0.477 55.084 54.840 -0.388 0.000 0.963 56 L CB -2.428 39.346 42.059 -0.474 0.000 1.976 56 L HN 0.823 nan 8.230 nan 0.000 0.939 57 G N -0.244 108.498 108.800 -0.097 0.000 3.019 57 G HA2 0.391 4.351 3.960 0.000 0.000 0.152 57 G HA3 0.391 4.351 3.960 0.000 0.000 0.152 57 G C 1.009 175.877 174.900 -0.053 0.000 1.320 57 G CA 0.402 45.469 45.100 -0.056 0.000 1.013 57 G HN 0.296 nan 8.290 nan 0.000 0.593 58 S N -0.689 114.984 115.700 -0.044 0.000 2.419 58 S HA -0.024 4.447 4.470 0.000 0.000 0.235 58 S C 1.796 176.375 174.600 -0.037 0.000 1.019 58 S CA 1.182 59.355 58.200 -0.044 0.000 0.982 58 S CB -0.255 62.915 63.200 -0.051 0.000 0.789 58 S HN 0.275 nan 8.310 nan 0.000 0.490 59 L N 1.763 122.967 121.223 -0.031 0.000 2.808 59 L HA 0.264 4.604 4.340 0.000 0.000 0.246 59 L C 2.092 178.944 176.870 -0.030 0.000 1.153 59 L CA 0.413 55.239 54.840 -0.024 0.000 0.956 59 L CB -0.048 42.004 42.059 -0.011 0.000 1.270 59 L HN 0.410 nan 8.230 nan 0.000 0.528 60 S N -0.155 115.516 115.700 -0.048 0.000 2.469 60 S HA -0.090 4.380 4.470 0.000 0.000 0.238 60 S C 1.685 176.251 174.600 -0.056 0.000 0.998 60 S CA 0.711 58.870 58.200 -0.067 0.000 0.957 60 S CB -0.306 62.825 63.200 -0.115 0.000 0.764 60 S HN 0.457 nan 8.310 nan 0.000 0.514 61 L N 0.381 121.578 121.223 -0.043 0.000 2.478 61 L HA 0.268 4.608 4.340 0.000 0.000 0.223 61 L C 0.392 177.247 176.870 -0.024 0.000 1.140 61 L CA 0.354 55.174 54.840 -0.034 0.000 0.842 61 L CB -0.267 41.774 42.059 -0.030 0.000 0.953 61 L HN 0.297 nan 8.230 nan 0.000 0.452 62 L N 1.475 122.685 121.223 -0.021 0.000 2.295 62 L HA 0.376 4.716 4.340 0.000 0.000 0.285 62 L C -2.084 174.780 176.870 -0.011 0.000 1.035 62 L CA -2.010 52.822 54.840 -0.013 0.000 0.806 62 L CB 1.197 43.251 42.059 -0.008 0.000 1.214 62 L HN -0.201 nan 8.230 nan 0.000 0.426 63 P HA 0.063 nan 4.420 nan 0.000 0.272 63 P C 0.340 177.639 177.300 -0.003 0.000 1.230 63 P CA -0.290 62.806 63.100 -0.007 0.000 0.788 63 P CB 1.104 32.801 31.700 -0.005 0.000 0.949 64 A N 2.487 125.305 122.820 -0.002 0.000 1.917 64 A HA -0.227 4.093 4.320 0.000 0.000 0.219 64 A C 2.077 179.663 177.584 0.004 0.000 1.182 64 A CA 2.934 54.971 52.037 0.001 0.000 0.633 64 A CB -2.198 16.801 19.000 -0.002 0.000 0.819 64 A HN 0.694 nan 8.150 nan 0.000 0.448 65 T N -2.087 112.469 114.554 0.003 0.000 2.833 65 T HA -0.160 4.191 4.350 0.000 0.000 0.269 65 T C 1.784 176.489 174.700 0.007 0.000 1.054 65 T CA 1.774 63.877 62.100 0.006 0.000 1.135 65 T CB -0.186 68.685 68.868 0.005 0.000 0.869 65 T HN 0.444 nan 8.240 nan 0.000 0.466 66 K N 1.316 121.720 120.400 0.005 0.000 2.062 66 K HA 0.204 4.524 4.320 0.000 0.000 0.205 66 K C 2.209 178.814 176.600 0.009 0.000 1.051 66 K CA 0.881 57.172 56.287 0.006 0.000 0.941 66 K CB -0.745 31.756 32.500 0.003 0.000 0.719 66 K HN 0.429 nan 8.250 nan 0.000 0.440 67 L N -0.065 121.163 121.223 0.008 0.000 2.042 67 L HA -0.125 4.215 4.340 0.000 0.000 0.210 67 L C 2.468 179.348 176.870 0.017 0.000 1.076 67 L CA 1.543 56.390 54.840 0.013 0.000 0.749 67 L CB -1.107 40.960 42.059 0.012 0.000 0.893 67 L HN 0.466 nan 8.230 nan 0.000 0.432 68 G N -0.660 108.149 108.800 0.015 0.000 2.491 68 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 68 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 68 G C 1.731 176.643 174.900 0.018 0.000 1.180 68 G CA 1.055 46.166 45.100 0.018 0.000 0.774 68 G HN 0.358 nan 8.290 nan 0.000 0.562 69 S N 0.538 116.247 115.700 0.015 0.000 2.374 69 S HA -0.106 4.364 4.470 0.000 0.000 0.227 69 S C 2.294 176.904 174.600 0.016 0.000 1.037 69 S CA 1.190 59.398 58.200 0.015 0.000 1.024 69 S CB -0.271 62.936 63.200 0.012 0.000 0.861 69 S HN 0.402 nan 8.310 nan 0.000 0.456 70 I N 1.540 122.120 120.570 0.017 0.000 2.163 70 I HA -0.248 3.922 4.170 0.000 0.000 0.243 70 I C 2.706 178.838 176.117 0.025 0.000 1.085 70 I CA 1.238 62.550 61.300 0.020 0.000 1.347 70 I CB -0.532 37.480 38.000 0.020 0.000 1.044 70 I HN 0.280 nan 8.210 nan 0.000 0.408 71 A N 0.945 123.782 122.820 0.027 0.000 1.902 71 A HA -0.158 4.162 4.320 0.000 0.000 0.217 71 A C 2.305 179.907 177.584 0.030 0.000 1.181 71 A CA 1.460 53.517 52.037 0.033 0.000 0.623 71 A CB -0.796 18.225 19.000 0.035 0.000 0.818 71 A HN 0.368 nan 8.150 nan 0.000 0.443 72 I N -0.764 119.821 120.570 0.025 0.000 2.142 72 I HA -0.322 3.848 4.170 0.000 0.000 0.240 72 I C 2.826 178.954 176.117 0.019 0.000 1.078 72 I CA 1.942 63.255 61.300 0.020 0.000 1.343 72 I CB -0.398 37.611 38.000 0.016 0.000 1.046 72 I HN 0.532 nan 8.210 nan 0.000 0.405 73 Q N 1.015 120.826 119.800 0.018 0.000 2.061 73 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 73 Q C 2.192 178.204 176.000 0.021 0.000 0.984 73 Q CA 2.285 58.099 55.803 0.017 0.000 0.846 73 Q CB -0.427 28.320 28.738 0.016 0.000 0.902 73 Q HN 0.530 nan 8.270 nan 0.000 0.421 74 G N -0.041 108.774 108.800 0.026 0.000 2.418 74 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 74 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 74 G C 1.466 176.387 174.900 0.035 0.000 1.158 74 G CA 0.834 45.953 45.100 0.031 0.000 0.771 74 G HN 0.525 nan 8.290 nan 0.000 0.545 75 A N 0.625 123.467 122.820 0.036 0.000 1.933 75 A HA 0.071 4.391 4.320 0.000 0.000 0.218 75 A C 2.394 179.994 177.584 0.027 0.000 1.175 75 A CA 1.241 53.301 52.037 0.038 0.000 0.628 75 A CB -0.319 18.702 19.000 0.036 0.000 0.814 75 A HN 0.383 nan 8.150 nan 0.000 0.444 76 I N -0.583 119.999 120.570 0.019 0.000 2.252 76 I HA -0.236 3.934 4.170 0.000 0.000 0.245 76 I C 2.488 178.613 176.117 0.014 0.000 1.102 76 I CA 1.446 62.753 61.300 0.012 0.000 1.385 76 I CB -0.384 37.621 38.000 0.008 0.000 1.064 76 I HN 0.411 nan 8.210 nan 0.000 0.414 77 E N 0.843 121.054 120.200 0.018 0.000 2.058 77 E HA -0.220 4.130 4.350 0.000 0.000 0.194 77 E C 2.141 178.754 176.600 0.021 0.000 0.997 77 E CA 1.040 57.451 56.400 0.018 0.000 0.801 77 E CB 0.011 29.723 29.700 0.020 0.000 0.746 77 E HN 0.336 nan 8.360 nan 0.000 0.450 78 K N 0.289 120.706 120.400 0.029 0.000 2.147 78 K HA -0.089 4.231 4.320 0.000 0.000 0.205 78 K C 2.070 178.687 176.600 0.028 0.000 1.049 78 K CA 1.010 57.319 56.287 0.036 0.000 0.936 78 K CB -0.164 32.371 32.500 0.058 0.000 0.722 78 K HN 0.079 nan 8.250 nan 0.000 0.446 79 A N 0.595 123.427 122.820 0.021 0.000 2.015 79 A HA 0.062 4.382 4.320 0.000 0.000 0.219 79 A C 1.480 179.067 177.584 0.006 0.000 1.163 79 A CA 1.386 53.429 52.037 0.010 0.000 0.646 79 A CB -0.473 18.530 19.000 0.005 0.000 0.806 79 A HN 0.417 nan 8.150 nan 0.000 0.448 80 G N -0.563 108.241 108.800 0.008 0.000 2.182 80 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 80 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 80 G C 0.082 174.984 174.900 0.003 0.000 1.042 80 G CA 0.420 45.524 45.100 0.006 0.000 0.775 80 G HN 1.463 nan 8.290 nan 0.000 0.501 81 I N -2.901 117.671 120.570 0.002 0.000 2.846 81 I HA 0.852 5.022 4.170 0.000 0.000 0.307 81 I C -2.281 173.836 176.117 0.001 0.000 1.053 81 I CA -3.322 57.978 61.300 -0.000 0.000 1.050 81 I CB 1.860 39.858 38.000 -0.003 0.000 1.239 81 I HN -0.112 nan 8.210 nan 0.000 0.439 82 P HA 0.257 nan 4.420 nan 0.000 0.271 82 P C -0.213 177.087 177.300 -0.001 0.000 1.216 82 P CA -0.405 62.695 63.100 0.000 0.000 0.776 82 P CB 0.818 32.517 31.700 -0.000 0.000 0.881 83 K N 1.185 121.585 120.400 0.000 0.000 2.152 83 K HA -0.193 4.127 4.320 0.000 0.000 0.206 83 K C 1.359 177.957 176.600 -0.003 0.000 1.048 83 K CA 1.547 57.834 56.287 -0.001 0.000 0.933 83 K CB -0.103 32.398 32.500 0.001 0.000 0.721 83 K HN 0.455 nan 8.250 nan 0.000 0.447 84 E N 0.826 121.025 120.200 -0.002 0.000 2.333 84 E HA -0.145 4.205 4.350 0.000 0.000 0.198 84 E C 1.520 178.116 176.600 -0.006 0.000 1.007 84 E CA 0.769 57.167 56.400 -0.003 0.000 0.845 84 E CB 0.006 29.705 29.700 -0.002 0.000 0.766 84 E HN 0.202 nan 8.360 nan 0.000 0.507 85 E N 0.077 120.273 120.200 -0.006 0.000 2.274 85 E HA -0.032 4.318 4.350 0.000 0.000 0.194 85 E C 0.081 176.673 176.600 -0.014 0.000 0.996 85 E CA 0.234 56.629 56.400 -0.009 0.000 0.840 85 E CB 0.144 29.839 29.700 -0.008 0.000 0.772 85 E HN 0.076 nan 8.360 nan 0.000 0.491 86 V N 3.179 123.084 119.914 -0.015 0.000 2.446 86 V HA -0.026 4.094 4.120 0.000 0.000 0.276 86 V C 1.313 177.390 176.094 -0.027 0.000 1.030 86 V CA 0.266 62.551 62.300 -0.024 0.000 1.033 86 V CB 1.008 32.818 31.823 -0.022 0.000 0.993 86 V HN -0.005 nan 8.190 nan 0.000 0.477 87 K N 3.158 123.536 120.400 -0.037 0.000 2.284 87 K HA 0.249 4.569 4.320 0.000 0.000 0.198 87 K C 0.597 177.170 176.600 -0.044 0.000 1.048 87 K CA 0.493 56.759 56.287 -0.034 0.000 0.987 87 K CB 0.557 33.039 32.500 -0.030 0.000 0.800 87 K HN 0.810 nan 8.250 nan 0.000 0.486 88 E N -1.287 118.867 120.200 -0.076 0.000 2.388 88 E HA 0.530 4.880 4.350 0.000 0.000 0.280 88 E C -2.002 174.507 176.600 -0.152 0.000 1.019 88 E CA -0.550 55.790 56.400 -0.100 0.000 0.806 88 E CB 1.913 31.531 29.700 -0.138 0.000 1.246 88 E HN 0.003 nan 8.360 nan 0.000 0.443 89 A N 2.391 125.146 122.820 -0.108 0.000 2.422 89 A HA 0.697 5.017 4.320 0.000 0.000 0.302 89 A C -2.028 175.607 177.584 0.086 0.000 1.041 89 A CA -0.501 51.497 52.037 -0.066 0.000 0.708 89 A CB 0.885 19.885 19.000 0.000 0.000 1.257 89 A HN 0.412 nan 8.150 nan 0.000 0.414 90 Y N 1.893 122.190 120.300 -0.004 0.000 2.350 90 Y HA 0.658 5.208 4.550 0.000 0.000 0.338 90 Y C -0.103 175.791 175.900 -0.009 0.000 0.961 90 Y CA -1.861 56.234 58.100 -0.008 0.000 1.100 90 Y CB 1.927 40.379 38.460 -0.014 0.000 1.179 90 Y HN 0.524 nan 8.280 nan 0.000 0.454 91 M N 2.402 122.088 119.600 0.143 0.000 2.321 91 M HA 0.443 4.923 4.480 0.000 0.000 0.315 91 M C 0.453 176.775 176.300 0.038 0.000 1.052 91 M CA -0.796 54.548 55.300 0.074 0.000 0.936 91 M CB 1.865 34.495 32.600 0.051 0.000 1.639 91 M HN 0.791 nan 8.290 nan 0.000 0.433 92 G N 2.211 111.026 108.800 0.026 0.000 2.442 92 G HA2 0.311 4.271 3.960 0.000 0.000 0.249 92 G HA3 0.311 4.271 3.960 0.000 0.000 0.249 92 G C -0.293 174.605 174.900 -0.003 0.000 1.263 92 G CA -0.267 44.835 45.100 0.004 0.000 0.846 92 G HN 0.882 nan 8.290 nan 0.000 0.555 93 N N 1.596 120.286 118.700 -0.016 0.000 3.127 93 N HA 0.042 4.783 4.740 0.000 0.000 0.239 93 N C 0.346 175.836 175.510 -0.033 0.000 1.200 93 N CA -0.681 52.356 53.050 -0.021 0.000 0.924 93 N CB 1.383 39.863 38.487 -0.012 0.000 1.583 93 N HN 0.141 nan 8.380 nan 0.000 0.645 94 V N 2.955 122.841 119.914 -0.046 0.000 2.535 94 V HA 0.087 4.207 4.120 0.000 0.000 0.246 94 V C 0.881 176.944 176.094 -0.053 0.000 1.045 94 V CA 0.928 63.195 62.300 -0.055 0.000 1.058 94 V CB -0.072 31.703 31.823 -0.079 0.000 0.689 94 V HN 0.592 nan 8.190 nan 0.000 0.461 95 L N 0.869 122.061 121.223 -0.051 0.000 2.371 95 L HA 0.348 4.688 4.340 0.000 0.000 0.262 95 L C 0.819 177.668 176.870 -0.035 0.000 1.054 95 L CA 0.092 54.904 54.840 -0.048 0.000 0.924 95 L CB 0.922 42.948 42.059 -0.055 0.000 1.295 95 L HN 0.212 nan 8.230 nan 0.000 0.441 96 Q N 1.231 121.013 119.800 -0.030 0.000 2.392 96 Q HA 0.125 4.466 4.340 0.000 0.000 0.203 96 Q C 1.261 177.250 176.000 -0.018 0.000 0.917 96 Q CA -0.125 55.665 55.803 -0.022 0.000 0.939 96 Q CB 0.659 29.385 28.738 -0.020 0.000 1.063 96 Q HN 0.726 nan 8.270 nan 0.000 0.516 97 G N 0.041 108.828 108.800 -0.021 0.000 2.299 97 G HA2 0.307 4.268 3.960 0.000 0.000 0.256 97 G HA3 0.307 4.268 3.960 0.000 0.000 0.256 97 G C 0.844 175.737 174.900 -0.012 0.000 1.259 97 G CA 0.326 45.416 45.100 -0.015 0.000 0.943 97 G HN 0.332 nan 8.290 nan 0.000 0.479 98 G N 1.957 110.753 108.800 -0.006 0.000 2.176 98 G HA2 -0.264 3.697 3.960 0.000 0.000 0.253 98 G HA3 -0.264 3.697 3.960 0.000 0.000 0.253 98 G C 0.869 175.767 174.900 -0.003 0.000 0.979 98 G CA 0.574 45.672 45.100 -0.002 0.000 0.641 98 G HN 0.677 nan 8.290 nan 0.000 0.530 99 E N 0.425 120.622 120.200 -0.005 0.000 2.427 99 E HA 0.379 4.729 4.350 0.000 0.000 0.196 99 E C 1.576 178.175 176.600 -0.002 0.000 1.028 99 E CA 0.477 56.874 56.400 -0.004 0.000 0.864 99 E CB 0.075 29.771 29.700 -0.006 0.000 0.813 99 E HN 1.578 nan 8.360 nan 0.000 0.514 100 G N 1.653 110.452 108.800 -0.001 0.000 2.757 100 G HA2 -0.289 3.671 3.960 0.000 0.000 0.638 100 G HA3 -0.289 3.671 3.960 0.000 0.000 0.638 100 G C -0.661 174.239 174.900 0.001 0.000 1.344 100 G CA -0.589 44.511 45.100 0.001 0.000 0.855 100 G HN 0.200 nan 8.290 nan 0.000 0.537 101 Q N 0.149 119.950 119.800 0.002 0.000 2.332 101 Q HA 0.481 4.821 4.340 0.000 0.000 0.263 101 Q C 0.984 176.986 176.000 0.004 0.000 0.979 101 Q CA 0.761 56.566 55.803 0.002 0.000 0.885 101 Q CB 0.381 29.121 28.738 0.003 0.000 1.218 101 Q HN 2.506 nan 8.270 nan 0.000 0.405 102 A N 4.629 127.451 122.820 0.004 0.000 2.136 102 A HA -0.129 4.191 4.320 0.000 0.000 0.274 102 A C -2.016 175.573 177.584 0.009 0.000 1.388 102 A CA 0.166 52.207 52.037 0.007 0.000 0.741 102 A CB -1.265 17.741 19.000 0.010 0.000 1.173 102 A HN 0.819 nan 8.150 nan 0.000 0.329 103 P HA -0.170 nan 4.420 nan 0.000 0.216 103 P C 1.787 179.095 177.300 0.014 0.000 1.153 103 P CA 2.088 65.192 63.100 0.007 0.000 0.858 103 P CB -0.018 31.684 31.700 0.003 0.000 0.789 104 T N -0.868 113.698 114.554 0.021 0.000 2.788 104 T HA -0.162 4.188 4.350 0.000 0.000 0.268 104 T C 1.901 176.619 174.700 0.030 0.000 1.044 104 T CA 1.401 63.520 62.100 0.032 0.000 1.139 104 T CB -0.464 68.436 68.868 0.052 0.000 0.867 104 T HN 0.023 nan 8.240 nan 0.000 0.454 105 R N 1.388 121.904 120.500 0.026 0.000 2.081 105 R HA -0.032 4.308 4.340 0.000 0.000 0.235 105 R C 2.412 178.722 176.300 0.016 0.000 1.131 105 R CA 1.558 57.672 56.100 0.022 0.000 0.960 105 R CB -0.453 29.859 30.300 0.020 0.000 0.856 105 R HN 0.475 nan 8.270 nan 0.000 0.436 106 Q N -0.643 119.165 119.800 0.014 0.000 2.084 106 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 106 Q C 2.120 178.127 176.000 0.011 0.000 0.978 106 Q CA 1.712 57.521 55.803 0.011 0.000 0.844 106 Q CB -0.244 28.499 28.738 0.008 0.000 0.898 106 Q HN 0.472 nan 8.270 nan 0.000 0.426 107 A N 0.339 123.168 122.820 0.014 0.000 1.902 107 A HA -0.145 4.175 4.320 0.000 0.000 0.217 107 A C 2.333 179.926 177.584 0.015 0.000 1.181 107 A CA 1.415 53.460 52.037 0.015 0.000 0.623 107 A CB -0.687 18.324 19.000 0.018 0.000 0.818 107 A HN 0.213 nan 8.150 nan 0.000 0.443 108 V N 0.062 119.986 119.914 0.016 0.000 2.283 108 V HA -0.203 3.917 4.120 0.000 0.000 0.243 108 V C 2.562 178.662 176.094 0.010 0.000 1.039 108 V CA 1.834 64.142 62.300 0.013 0.000 1.016 108 V CB -0.650 31.182 31.823 0.016 0.000 0.650 108 V HN 0.564 nan 8.190 nan 0.000 0.449 109 L N 0.332 121.561 121.223 0.011 0.000 2.083 109 L HA -0.073 4.267 4.340 0.000 0.000 0.209 109 L C 2.583 179.458 176.870 0.008 0.000 1.083 109 L CA 1.641 56.486 54.840 0.008 0.000 0.752 109 L CB -1.150 40.914 42.059 0.008 0.000 0.899 109 L HN 0.495 nan 8.230 nan 0.000 0.433 110 G N -0.393 108.412 108.800 0.008 0.000 2.470 110 G HA2 -0.154 3.806 3.960 0.000 0.000 0.220 110 G HA3 -0.154 3.806 3.960 0.000 0.000 0.220 110 G C 1.497 176.402 174.900 0.008 0.000 1.121 110 G CA 0.704 45.809 45.100 0.008 0.000 0.766 110 G HN 0.468 nan 8.290 nan 0.000 0.553 111 A N -0.433 122.392 122.820 0.009 0.000 2.275 111 A HA 0.498 4.818 4.320 0.000 0.000 0.212 111 A C 1.902 179.491 177.584 0.008 0.000 1.201 111 A CA 1.129 53.172 52.037 0.009 0.000 0.843 111 A CB -0.329 18.678 19.000 0.011 0.000 0.873 111 A HN 1.498 nan 8.150 nan 0.000 0.492 112 G N -1.175 107.629 108.800 0.007 0.000 2.147 112 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 112 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 112 G C -0.048 174.854 174.900 0.005 0.000 1.005 112 G CA 0.300 45.403 45.100 0.006 0.000 0.713 112 G HN 0.344 nan 8.290 nan 0.000 0.515 113 L N 0.657 121.883 121.223 0.005 0.000 2.472 113 L HA 0.512 4.852 4.340 0.000 0.000 0.260 113 L C -1.419 175.453 176.870 0.003 0.000 1.209 113 L CA -1.567 53.275 54.840 0.003 0.000 0.817 113 L CB 0.071 42.131 42.059 0.002 0.000 1.106 113 L HN -0.069 nan 8.230 nan 0.000 0.479 114 P HA 0.086 nan 4.420 nan 0.000 0.268 114 P C 0.972 178.274 177.300 0.003 0.000 1.205 114 P CA -0.115 62.987 63.100 0.002 0.000 0.771 114 P CB 0.319 32.019 31.700 0.000 0.000 0.858 115 I N 0.379 120.951 120.570 0.004 0.000 2.657 115 I HA -0.226 3.944 4.170 0.000 0.000 0.261 115 I C 1.367 177.487 176.117 0.005 0.000 1.212 115 I CA 1.794 63.097 61.300 0.005 0.000 1.453 115 I CB -0.845 37.157 38.000 0.004 0.000 1.092 115 I HN 0.200 nan 8.210 nan 0.000 0.452 116 S N -0.226 115.476 115.700 0.004 0.000 2.603 116 S HA 0.034 4.504 4.470 0.000 0.000 0.229 116 S C 0.861 175.464 174.600 0.004 0.000 0.972 116 S CA 0.086 58.288 58.200 0.003 0.000 0.935 116 S CB -1.112 62.089 63.200 0.002 0.000 0.769 116 S HN 0.489 nan 8.310 nan 0.000 0.536 117 T N 5.145 119.701 114.554 0.004 0.000 2.739 117 T HA 0.392 4.742 4.350 0.000 0.000 0.298 117 T C -2.617 172.091 174.700 0.012 0.000 0.929 117 T CA -1.146 60.955 62.100 0.003 0.000 1.014 117 T CB 0.821 69.689 68.868 0.000 0.000 0.914 117 T HN 0.224 nan 8.240 nan 0.000 0.509 118 P HA 0.342 nan 4.420 nan 0.000 0.271 118 P C -0.762 176.572 177.300 0.056 0.000 1.218 118 P CA -0.488 62.634 63.100 0.036 0.000 0.780 118 P CB 0.454 32.180 31.700 0.043 0.000 0.901 119 C N 1.513 120.858 119.300 0.075 0.000 2.626 119 C HA 0.719 5.179 4.460 0.000 0.000 0.310 119 C C -0.317 174.745 174.990 0.120 0.000 1.191 119 C CA -0.105 58.973 59.018 0.101 0.000 1.517 119 C CB 1.813 29.590 27.740 0.062 0.000 2.102 119 C HN 0.507 nan 8.230 nan 0.000 0.479 120 T N 1.720 116.377 114.554 0.172 0.000 2.952 120 T HA 0.510 4.860 4.350 0.000 0.000 0.305 120 T C -0.617 174.101 174.700 0.030 0.000 1.064 120 T CA -0.302 61.837 62.100 0.066 0.000 1.008 120 T CB 1.785 70.633 68.868 -0.034 0.000 1.078 120 T HN 0.644 nan 8.240 nan 0.000 0.459 121 T N 3.769 118.315 114.554 -0.014 0.000 2.795 121 T HA 0.569 4.919 4.350 0.000 0.000 0.282 121 T C -0.222 174.444 174.700 -0.056 0.000 0.980 121 T CA -0.699 61.391 62.100 -0.017 0.000 1.012 121 T CB 0.457 69.320 68.868 -0.008 0.000 0.936 121 T HN 0.315 nan 8.240 nan 0.000 0.457 122 I N 3.740 124.278 120.570 -0.054 0.000 2.404 122 I HA 0.428 4.598 4.170 0.000 0.000 0.293 122 I C 0.009 176.096 176.117 -0.049 0.000 0.992 122 I CA -0.921 60.333 61.300 -0.077 0.000 1.149 122 I CB 1.535 39.483 38.000 -0.087 0.000 1.315 122 I HN 0.562 nan 8.210 nan 0.000 0.446 123 N N 5.546 124.217 118.700 -0.049 0.000 2.617 123 N HA 0.202 4.943 4.740 0.000 0.000 0.263 123 N C -0.524 174.966 175.510 -0.033 0.000 1.074 123 N CA -0.275 52.751 53.050 -0.038 0.000 0.841 123 N CB 1.074 39.539 38.487 -0.037 0.000 1.221 123 N HN 0.579 nan 8.380 nan 0.000 0.529 124 K N 4.068 124.451 120.400 -0.027 0.000 3.010 124 K HA 0.241 4.562 4.320 0.000 0.000 0.211 124 K C 0.087 176.674 176.600 -0.021 0.000 1.146 124 K CA -0.411 55.865 56.287 -0.017 0.000 1.070 124 K CB -0.133 32.362 32.500 -0.008 0.000 0.908 124 K HN 0.330 nan 8.250 nan 0.000 0.463 125 V N -1.302 118.590 119.914 -0.036 0.000 0.690 125 V HA -0.571 3.549 4.120 0.000 0.000 0.092 125 V C 1.667 177.731 176.094 -0.050 0.000 0.776 125 V CA 1.705 63.970 62.300 -0.058 0.000 3.098 125 V CB -1.753 30.024 31.823 -0.077 0.000 0.186 125 V HN 0.633 nan 8.190 nan 0.000 0.079 126 C N 1.023 120.293 119.300 -0.050 0.000 2.419 126 C HA 0.263 4.723 4.460 0.000 0.000 0.283 126 C C 2.538 177.556 174.990 0.048 0.000 1.373 126 C CA 0.766 59.788 59.018 0.007 0.000 1.781 126 C CB -2.062 25.712 27.740 0.057 0.000 1.886 126 C HN 1.154 nan 8.230 nan 0.000 0.520 127 A N 0.642 123.477 122.820 0.024 0.000 2.251 127 A HA 0.130 4.450 4.320 0.000 0.000 0.209 127 A C 2.108 179.704 177.584 0.019 0.000 1.187 127 A CA 0.827 52.885 52.037 0.034 0.000 0.823 127 A CB -0.442 18.578 19.000 0.035 0.000 0.846 127 A HN 0.477 nan 8.150 nan 0.000 0.486 128 S N 0.206 115.909 115.700 0.006 0.000 2.365 128 S HA -0.158 4.312 4.470 0.000 0.000 0.225 128 S C 2.074 176.676 174.600 0.003 0.000 1.039 128 S CA 1.557 59.754 58.200 -0.005 0.000 1.033 128 S CB -0.500 62.690 63.200 -0.016 0.000 0.887 128 S HN 0.765 nan 8.310 nan 0.000 0.447 129 G N 0.755 109.565 108.800 0.016 0.000 2.432 129 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 129 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 129 G C 1.357 176.267 174.900 0.016 0.000 1.135 129 G CA 0.827 45.941 45.100 0.023 0.000 0.767 129 G HN 0.461 nan 8.290 nan 0.000 0.550 130 M N -0.406 119.203 119.600 0.014 0.000 2.287 130 M HA 0.182 4.662 4.480 0.000 0.000 0.266 130 M C 2.427 178.702 176.300 -0.041 0.000 1.079 130 M CA 1.329 56.626 55.300 -0.005 0.000 1.146 130 M CB 0.102 32.713 32.600 0.017 0.000 1.374 130 M HN 0.138 nan 8.290 nan 0.000 0.435 131 K N 0.992 121.377 120.400 -0.026 0.000 2.147 131 K HA -0.001 4.320 4.320 0.000 0.000 0.205 131 K C 1.657 178.227 176.600 -0.050 0.000 1.049 131 K CA 1.695 57.955 56.287 -0.045 0.000 0.936 131 K CB -0.550 31.935 32.500 -0.025 0.000 0.722 131 K HN 0.412 nan 8.250 nan 0.000 0.446 132 A N 0.598 123.410 122.820 -0.013 0.000 1.902 132 A HA -0.099 4.221 4.320 0.000 0.000 0.217 132 A C 2.201 179.829 177.584 0.074 0.000 1.181 132 A CA 1.696 53.766 52.037 0.055 0.000 0.623 132 A CB -0.630 18.416 19.000 0.076 0.000 0.818 132 A HN 0.331 nan 8.150 nan 0.000 0.443 133 I N -0.927 119.633 120.570 -0.016 0.000 2.226 133 I HA -0.302 3.868 4.170 0.000 0.000 0.245 133 I C 2.702 178.688 176.117 -0.217 0.000 1.100 133 I CA 1.545 62.799 61.300 -0.077 0.000 1.374 133 I CB -0.366 37.585 38.000 -0.080 0.000 1.057 133 I HN 0.323 nan 8.210 nan 0.000 0.413 134 M N -0.267 119.123 119.600 -0.350 0.000 2.086 134 M HA -0.231 4.249 4.480 0.000 0.000 0.261 134 M C 2.433 178.492 176.300 -0.402 0.000 1.067 134 M CA 2.063 56.892 55.300 -0.784 0.000 1.116 134 M CB -0.330 31.889 32.600 -0.634 0.000 1.348 134 M HN 0.183 nan 8.290 nan 0.000 0.407 135 M N -0.488 119.052 119.600 -0.100 0.000 2.132 135 M HA -0.104 4.376 4.480 0.000 0.000 0.263 135 M C 2.453 178.913 176.300 0.267 0.000 1.065 135 M CA 1.563 56.918 55.300 0.092 0.000 1.122 135 M CB -0.555 32.073 32.600 0.046 0.000 1.365 135 M HN 0.364 nan 8.290 nan 0.000 0.411 136 A N -0.187 122.789 122.820 0.260 0.000 1.908 136 A HA -0.156 4.164 4.320 0.000 0.000 0.218 136 A C 2.292 179.870 177.584 -0.010 0.000 1.181 136 A CA 2.175 54.217 52.037 0.007 0.000 0.627 136 A CB -0.855 18.062 19.000 -0.138 0.000 0.818 136 A HN 0.438 nan 8.150 nan 0.000 0.445 137 S N -0.367 115.316 115.700 -0.029 0.000 2.383 137 S HA -0.225 4.246 4.470 0.000 0.000 0.229 137 S C 2.094 176.765 174.600 0.119 0.000 1.030 137 S CA 1.656 59.872 58.200 0.027 0.000 1.002 137 S CB -0.324 62.875 63.200 -0.000 0.000 0.829 137 S HN 0.720 nan 8.310 nan 0.000 0.467 138 Q N 0.408 120.298 119.800 0.150 0.000 2.119 138 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 138 Q C 2.455 178.504 176.000 0.082 0.000 0.972 138 Q CA 1.382 57.286 55.803 0.168 0.000 0.847 138 Q CB -0.292 28.560 28.738 0.191 0.000 0.903 138 Q HN 0.480 nan 8.270 nan 0.000 0.433 139 S N 0.532 116.289 115.700 0.095 0.000 2.368 139 S HA -0.123 4.347 4.470 0.000 0.000 0.225 139 S C 1.894 176.493 174.600 -0.002 0.000 1.030 139 S CA 0.918 59.164 58.200 0.076 0.000 0.999 139 S CB -0.162 63.098 63.200 0.099 0.000 0.844 139 S HN 0.281 nan 8.310 nan 0.000 0.459 140 L N 0.603 121.826 121.223 -0.001 0.000 2.046 140 L HA -0.091 4.249 4.340 0.000 0.000 0.208 140 L C 2.744 179.600 176.870 -0.023 0.000 1.077 140 L CA 1.478 56.311 54.840 -0.012 0.000 0.747 140 L CB -0.496 41.558 42.059 -0.007 0.000 0.896 140 L HN 0.370 nan 8.230 nan 0.000 0.432 141 M N -1.317 118.279 119.600 -0.006 0.000 2.202 141 M HA -0.239 4.241 4.480 0.000 0.000 0.262 141 M C 2.169 178.419 176.300 -0.083 0.000 1.063 141 M CA 1.331 56.620 55.300 -0.018 0.000 1.097 141 M CB -0.565 32.050 32.600 0.024 0.000 1.382 141 M HN 0.359 nan 8.290 nan 0.000 0.413 142 C N 0.217 119.411 119.300 -0.176 0.000 2.562 142 C HA 0.197 4.657 4.460 0.000 0.000 0.266 142 C C 1.752 176.536 174.990 -0.344 0.000 1.382 142 C CA 0.498 59.295 59.018 -0.368 0.000 1.742 142 C CB -1.504 25.743 27.740 -0.821 0.000 1.812 142 C HN 0.855 nan 8.230 nan 0.000 0.559 143 G N 0.157 108.856 108.800 -0.168 0.000 2.179 143 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 143 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 143 G C 0.299 175.233 174.900 0.056 0.000 1.010 143 G CA 0.771 45.843 45.100 -0.047 0.000 0.736 143 G HN 0.762 nan 8.290 nan 0.000 0.513 144 H N -0.881 118.197 119.070 0.013 0.000 2.512 144 H HA 0.165 4.721 4.556 0.000 0.000 0.279 144 H C 1.204 176.532 175.328 -0.001 0.000 0.999 144 H CA 0.984 57.039 56.048 0.012 0.000 1.283 144 H CB 0.314 30.091 29.762 0.024 0.000 1.421 144 H HN 0.404 nan 8.280 nan 0.000 0.554 145 Q N 0.182 120.041 119.800 0.099 0.000 2.511 145 Q HA 0.057 4.397 4.340 0.000 0.000 0.289 145 Q C -0.417 175.588 176.000 0.008 0.000 1.021 145 Q CA -0.309 55.514 55.803 0.032 0.000 0.785 145 Q CB 2.098 30.832 28.738 -0.008 0.000 1.472 145 Q HN 0.334 nan 8.270 nan 0.000 0.411 146 D N -1.298 119.100 120.400 -0.003 0.000 2.454 146 D HA 0.124 4.764 4.640 0.000 0.000 0.219 146 D C 0.162 176.451 176.300 -0.019 0.000 1.081 146 D CA 0.292 54.287 54.000 -0.009 0.000 0.867 146 D CB 0.881 41.679 40.800 -0.003 0.000 1.054 146 D HN 0.134 nan 8.370 nan 0.000 0.500 147 V N 1.094 120.992 119.914 -0.028 0.000 2.623 147 V HA 0.489 4.609 4.120 0.000 0.000 0.304 147 V C -0.530 175.530 176.094 -0.057 0.000 1.054 147 V CA -0.559 61.719 62.300 -0.036 0.000 0.882 147 V CB 1.843 33.650 31.823 -0.026 0.000 1.002 147 V HN 0.067 nan 8.190 nan 0.000 0.424 148 M N 3.980 123.535 119.600 -0.074 0.000 2.658 148 M HA 0.750 5.230 4.480 0.000 0.000 0.295 148 M C -0.936 175.311 176.300 -0.088 0.000 1.248 148 M CA -1.063 54.169 55.300 -0.113 0.000 0.843 148 M CB 2.774 35.257 32.600 -0.195 0.000 1.749 148 M HN 0.538 nan 8.290 nan 0.000 0.464 149 V N -0.561 119.298 119.914 -0.092 0.000 2.513 149 V HA 1.047 5.167 4.120 0.000 0.000 0.299 149 V C -0.774 175.286 176.094 -0.056 0.000 1.035 149 V CA -0.532 61.735 62.300 -0.054 0.000 0.889 149 V CB 1.163 32.970 31.823 -0.026 0.000 0.988 149 V HN 0.947 nan 8.190 nan 0.000 0.440 150 A N 2.561 125.367 122.820 -0.023 0.000 2.515 150 A HA 1.080 5.401 4.320 0.000 0.000 0.298 150 A C 0.035 177.634 177.584 0.026 0.000 1.059 150 A CA 0.034 52.079 52.037 0.013 0.000 0.698 150 A CB 1.747 20.750 19.000 0.005 0.000 1.289 150 A HN 2.225 nan 8.150 nan 0.000 0.404 151 G N -0.629 108.197 108.800 0.043 0.000 2.474 151 G HA2 0.754 4.714 3.960 0.000 0.000 0.234 151 G HA3 0.754 4.714 3.960 0.000 0.000 0.234 151 G C -0.306 174.617 174.900 0.038 0.000 1.204 151 G CA 0.421 45.544 45.100 0.037 0.000 0.939 151 G HN 2.025 nan 8.290 nan 0.000 0.491 152 G N -0.683 108.137 108.800 0.034 0.000 2.677 152 G HA2 0.745 4.706 3.960 0.000 0.000 0.291 152 G HA3 0.745 4.706 3.960 0.000 0.000 0.291 152 G C -0.777 174.137 174.900 0.022 0.000 1.435 152 G CA 0.023 45.138 45.100 0.026 0.000 0.826 152 G HN 1.498 nan 8.290 nan 0.000 0.491 153 M N -0.339 119.268 119.600 0.012 0.000 2.465 153 M HA 0.917 5.397 4.480 0.000 0.000 0.284 153 M C -1.817 174.481 176.300 -0.003 0.000 1.212 153 M CA -0.943 54.362 55.300 0.009 0.000 0.910 153 M CB 2.767 35.373 32.600 0.011 0.000 1.725 153 M HN 0.490 nan 8.290 nan 0.000 0.477 154 E N 0.773 120.970 120.200 -0.004 0.000 2.381 154 E HA 0.472 4.823 4.350 0.000 0.000 0.286 154 E C -1.958 174.641 176.600 -0.002 0.000 0.960 154 E CA -0.171 56.220 56.400 -0.014 0.000 0.793 154 E CB 2.472 32.149 29.700 -0.038 0.000 1.225 154 E HN 0.734 nan 8.360 nan 0.000 0.420 155 S N 4.943 120.644 115.700 0.001 0.000 2.406 155 S HA 0.287 4.757 4.470 0.000 0.000 0.224 155 S C 0.597 175.215 174.600 0.029 0.000 1.426 155 S CA -0.386 57.822 58.200 0.012 0.000 1.179 155 S CB 0.100 63.301 63.200 0.001 0.000 1.042 155 S HN 0.698 nan 8.310 nan 0.000 0.479 156 M N 1.918 121.558 119.600 0.067 0.000 2.296 156 M HA -0.035 4.445 4.480 0.000 0.000 0.265 156 M C 2.154 178.597 176.300 0.239 0.000 1.064 156 M CA 0.960 56.336 55.300 0.126 0.000 1.109 156 M CB -0.352 32.314 32.600 0.111 0.000 1.396 156 M HN 0.553 nan 8.290 nan 0.000 0.430 157 S N 0.908 116.690 115.700 0.137 0.000 2.400 157 S HA -0.085 4.385 4.470 0.000 0.000 0.232 157 S C 1.427 175.982 174.600 -0.075 0.000 1.025 157 S CA 1.089 59.228 58.200 -0.102 0.000 0.993 157 S CB -0.329 62.767 63.200 -0.172 0.000 0.808 157 S HN 0.511 nan 8.310 nan 0.000 0.478 158 N N 0.871 119.557 118.700 -0.022 0.000 2.236 158 N HA 0.139 4.879 4.740 0.000 0.000 0.196 158 N C -0.355 175.140 175.510 -0.025 0.000 1.114 158 N CA 0.080 53.113 53.050 -0.028 0.000 0.859 158 N CB 0.445 38.918 38.487 -0.023 0.000 0.982 158 N HN 0.160 nan 8.380 nan 0.000 0.493 159 V N 4.535 124.439 119.914 -0.017 0.000 2.529 159 V HA 0.072 4.192 4.120 0.000 0.000 0.292 159 V C -1.474 174.550 176.094 -0.116 0.000 1.028 159 V CA -0.630 61.639 62.300 -0.050 0.000 1.074 159 V CB 0.678 32.473 31.823 -0.046 0.000 0.958 159 V HN 0.144 nan 8.190 nan 0.000 0.481 160 P HA 0.363 nan 4.420 nan 0.000 0.284 160 P C -1.221 175.943 177.300 -0.228 0.000 1.292 160 P CA -0.614 62.417 63.100 -0.115 0.000 0.800 160 P CB 0.810 32.506 31.700 -0.007 0.000 1.188 161 Y N -1.109 119.205 120.300 0.024 0.000 2.354 161 Y HA 0.402 4.952 4.550 0.000 0.000 0.322 161 Y C 0.785 176.692 175.900 0.012 0.000 1.253 161 Y CA -0.398 57.714 58.100 0.021 0.000 1.272 161 Y CB 1.126 39.598 38.460 0.021 0.000 1.255 161 Y HN 0.100 nan 8.280 nan 0.000 0.500 162 V N 0.765 120.778 119.914 0.165 0.000 2.715 162 V HA 0.643 4.763 4.120 0.000 0.000 0.310 162 V C -0.632 175.509 176.094 0.078 0.000 1.054 162 V CA -1.182 61.172 62.300 0.091 0.000 0.928 162 V CB 1.872 33.724 31.823 0.048 0.000 1.007 162 V HN 0.861 nan 8.190 nan 0.000 0.437 163 M N 3.539 123.171 119.600 0.052 0.000 2.311 163 M HA 0.575 5.055 4.480 0.000 0.000 0.325 163 M C -0.665 175.650 176.300 0.025 0.000 1.061 163 M CA -0.481 54.840 55.300 0.035 0.000 0.957 163 M CB 1.595 34.211 32.600 0.026 0.000 1.646 163 M HN 0.861 nan 8.290 nan 0.000 0.434 164 N N 3.468 122.181 118.700 0.021 0.000 2.479 164 N HA 0.099 4.839 4.740 0.000 0.000 0.257 164 N C -0.645 174.873 175.510 0.014 0.000 1.232 164 N CA 0.080 53.139 53.050 0.016 0.000 0.920 164 N CB 0.590 39.086 38.487 0.014 0.000 1.105 164 N HN 0.625 nan 8.380 nan 0.000 0.444 165 R N 0.717 121.224 120.500 0.012 0.000 2.389 165 R HA 0.446 4.786 4.340 0.000 0.000 0.295 165 R C 0.466 176.773 176.300 0.011 0.000 1.075 165 R CA 0.211 56.318 56.100 0.011 0.000 1.005 165 R CB -0.090 30.216 30.300 0.009 0.000 0.987 165 R HN 0.754 nan 8.270 nan 0.000 0.452 166 G N 1.502 110.309 108.800 0.011 0.000 2.291 166 G HA2 -0.100 3.860 3.960 0.000 0.000 0.249 166 G HA3 -0.100 3.860 3.960 0.000 0.000 0.249 166 G C -1.425 173.483 174.900 0.014 0.000 1.340 166 G CA -0.755 44.352 45.100 0.012 0.000 1.017 166 G HN 0.542 nan 8.290 nan 0.000 0.470 167 S N 0.972 116.682 115.700 0.016 0.000 2.513 167 S HA 0.544 5.015 4.470 0.000 0.000 0.276 167 S C 0.720 175.334 174.600 0.023 0.000 1.254 167 S CA 0.367 58.579 58.200 0.020 0.000 1.053 167 S CB 1.035 64.249 63.200 0.022 0.000 0.958 167 S HN 1.371 nan 8.310 nan 0.000 0.491 168 T N 2.428 116.996 114.554 0.023 0.000 2.793 168 T HA 0.278 4.629 4.350 0.000 0.000 0.289 168 T C -2.443 172.279 174.700 0.037 0.000 0.956 168 T CA -1.321 60.792 62.100 0.022 0.000 1.177 168 T CB -0.493 68.384 68.868 0.015 0.000 0.897 168 T HN 0.231 nan 8.240 nan 0.000 0.533 169 P HA 0.164 nan 4.420 nan 0.000 0.275 169 P C -0.595 176.751 177.300 0.078 0.000 1.228 169 P CA -0.734 62.403 63.100 0.062 0.000 0.786 169 P CB 0.236 31.963 31.700 0.045 0.000 0.927 170 Y N 1.630 121.931 120.300 0.002 0.000 2.610 170 Y HA 0.291 4.841 4.550 0.000 0.000 0.332 170 Y C 1.618 177.518 175.900 0.001 0.000 1.201 170 Y CA 1.968 60.068 58.100 0.001 0.000 1.465 170 Y CB -0.040 38.421 38.460 0.001 0.000 1.283 170 Y HN 0.804 nan 8.280 nan 0.000 0.563 171 G N 2.182 110.597 108.800 -0.642 0.000 2.213 171 G HA2 0.129 4.090 3.960 0.000 0.000 0.226 171 G HA3 0.129 4.090 3.960 0.000 0.000 0.226 171 G C 0.289 175.059 174.900 -0.216 0.000 0.992 171 G CA -0.183 44.648 45.100 -0.447 0.000 0.632 171 G HN 2.030 nan 8.290 nan 0.000 0.511 172 G N -2.352 106.356 108.800 -0.154 0.000 2.339 172 G HA2 0.502 4.462 3.960 0.000 0.000 0.381 172 G HA3 0.502 4.462 3.960 0.000 0.000 0.381 172 G C -1.285 173.585 174.900 -0.050 0.000 1.400 172 G CA 0.197 45.241 45.100 -0.094 0.000 1.002 172 G HN 1.386 nan 8.290 nan 0.000 0.633 173 V N 0.567 120.457 119.914 -0.039 0.000 2.588 173 V HA 0.662 4.782 4.120 0.000 0.000 0.304 173 V C 0.169 176.252 176.094 -0.018 0.000 1.042 173 V CA -0.847 61.441 62.300 -0.021 0.000 0.877 173 V CB 1.879 33.692 31.823 -0.017 0.000 0.996 173 V HN 0.859 nan 8.190 nan 0.000 0.425 174 K N 4.094 124.491 120.400 -0.005 0.000 2.183 174 K HA 0.592 4.912 4.320 0.000 0.000 0.274 174 K C -1.226 175.381 176.600 0.012 0.000 1.009 174 K CA -0.545 55.742 56.287 0.001 0.000 0.888 174 K CB 1.013 33.519 32.500 0.011 0.000 1.078 174 K HN 0.463 nan 8.250 nan 0.000 0.459 175 L N 4.396 125.625 121.223 0.010 0.000 2.276 175 L HA 0.325 4.665 4.340 0.000 0.000 0.286 175 L C -0.225 176.709 176.870 0.106 0.000 1.024 175 L CA -0.321 54.542 54.840 0.039 0.000 0.826 175 L CB 1.441 43.487 42.059 -0.023 0.000 1.211 175 L HN 0.759 nan 8.230 nan 0.000 0.422 176 E N 1.828 122.109 120.200 0.135 0.000 2.283 176 E HA 0.135 4.485 4.350 0.000 0.000 0.271 176 E C -0.758 175.977 176.600 0.225 0.000 1.031 176 E CA -0.683 55.807 56.400 0.151 0.000 0.868 176 E CB 1.926 31.674 29.700 0.079 0.000 1.094 176 E HN 0.343 nan 8.360 nan 0.000 0.401 177 D N 2.686 123.197 120.400 0.186 0.000 2.339 177 D HA 0.066 4.706 4.640 0.000 0.000 0.241 177 D C 0.915 177.186 176.300 -0.048 0.000 1.183 177 D CA -0.020 53.995 54.000 0.026 0.000 0.859 177 D CB 0.914 41.752 40.800 0.063 0.000 1.067 177 D HN 0.434 nan 8.370 nan 0.000 0.484 178 L N 4.065 125.225 121.223 -0.105 0.000 2.191 178 L HA -0.165 4.175 4.340 0.000 0.000 0.212 178 L C 2.279 179.100 176.870 -0.081 0.000 1.103 178 L CA 0.625 55.420 54.840 -0.075 0.000 0.769 178 L CB -0.167 41.849 42.059 -0.071 0.000 0.908 178 L HN 0.560 nan 8.230 nan 0.000 0.438 179 I N -0.828 119.683 120.570 -0.100 0.000 2.127 179 I HA -0.301 3.869 4.170 0.000 0.000 0.241 179 I C 2.444 178.514 176.117 -0.078 0.000 1.075 179 I CA 1.347 62.593 61.300 -0.091 0.000 1.334 179 I CB -0.341 37.599 38.000 -0.100 0.000 1.040 179 I HN 0.024 nan 8.210 nan 0.000 0.405 180 V N 0.751 120.638 119.914 -0.045 0.000 2.307 180 V HA -0.286 3.834 4.120 0.000 0.000 0.245 180 V C 2.485 178.551 176.094 -0.046 0.000 1.045 180 V CA 1.988 64.276 62.300 -0.020 0.000 1.024 180 V CB -0.672 31.181 31.823 0.049 0.000 0.651 180 V HN 0.396 nan 8.190 nan 0.000 0.449 181 K N -0.402 119.978 120.400 -0.035 0.000 2.031 181 K HA -0.163 4.158 4.320 0.000 0.000 0.205 181 K C 1.665 178.227 176.600 -0.063 0.000 1.049 181 K CA 1.797 58.062 56.287 -0.037 0.000 0.939 181 K CB -0.042 32.447 32.500 -0.019 0.000 0.717 181 K HN 0.414 nan 8.250 nan 0.000 0.438 182 D N -1.240 119.119 120.400 -0.068 0.000 2.324 182 D HA 0.045 4.685 4.640 0.000 0.000 0.212 182 D C 1.597 177.840 176.300 -0.095 0.000 0.984 182 D CA 0.778 54.734 54.000 -0.075 0.000 0.885 182 D CB 0.232 40.995 40.800 -0.062 0.000 0.996 182 D HN 0.373 nan 8.370 nan 0.000 0.505 183 G N 0.164 108.901 108.800 -0.106 0.000 2.417 183 G HA2 -0.001 3.959 3.960 0.000 0.000 0.212 183 G HA3 -0.001 3.959 3.960 0.000 0.000 0.212 183 G C 1.316 176.116 174.900 -0.167 0.000 1.187 183 G CA 0.184 45.206 45.100 -0.130 0.000 0.804 183 G HN 0.227 nan 8.290 nan 0.000 0.534 184 L N 0.466 121.569 121.223 -0.199 0.000 2.966 184 L HA 0.276 4.616 4.340 0.000 0.000 0.262 184 L C -0.027 176.610 176.870 -0.387 0.000 1.165 184 L CA -0.005 54.632 54.840 -0.339 0.000 0.978 184 L CB 1.118 42.912 42.059 -0.441 0.000 1.337 184 L HN -0.039 nan 8.230 nan 0.000 0.563 185 T N -0.130 114.295 114.554 -0.215 0.000 2.771 185 T HA 0.171 4.522 4.350 0.000 0.000 0.281 185 T C -0.558 174.078 174.700 -0.107 0.000 0.982 185 T CA -0.340 61.677 62.100 -0.138 0.000 0.978 185 T CB 1.947 70.770 68.868 -0.076 0.000 0.930 185 T HN -0.028 nan 8.240 nan 0.000 0.447 186 D N 2.469 122.835 120.400 -0.056 0.000 2.383 186 D HA 0.151 4.791 4.640 0.000 0.000 0.252 186 D C 1.234 177.455 176.300 -0.131 0.000 1.166 186 D CA -0.244 53.736 54.000 -0.033 0.000 0.879 186 D CB 0.881 41.733 40.800 0.086 0.000 1.164 186 D HN 0.154 nan 8.370 nan 0.000 0.462 187 V N 4.069 123.776 119.914 -0.344 0.000 2.343 187 V HA -0.285 3.835 4.120 0.000 0.000 0.247 187 V C 1.317 177.106 176.094 -0.509 0.000 1.051 187 V CA 1.653 63.618 62.300 -0.557 0.000 1.036 187 V CB -0.883 30.396 31.823 -0.906 0.000 0.654 187 V HN 0.682 nan 8.190 nan 0.000 0.451 188 Y N 0.034 120.344 120.300 0.017 0.000 2.314 188 Y HA 0.041 4.591 4.550 0.000 0.000 0.294 188 Y C 2.380 178.292 175.900 0.020 0.000 1.119 188 Y CA 0.923 59.033 58.100 0.018 0.000 1.179 188 Y CB -0.495 37.976 38.460 0.019 0.000 1.025 188 Y HN 0.248 nan 8.280 nan 0.000 0.541 189 N N 0.380 119.166 118.700 0.143 0.000 2.392 189 N HA -0.027 4.713 4.740 0.000 0.000 0.177 189 N C -0.165 175.376 175.510 0.052 0.000 1.066 189 N CA 0.441 53.547 53.050 0.094 0.000 0.895 189 N CB 0.117 38.664 38.487 0.100 0.000 0.988 189 N HN 0.244 nan 8.380 nan 0.000 0.457 190 K N 1.013 121.425 120.400 0.021 0.000 3.244 190 K HA -0.157 4.163 4.320 0.000 0.000 0.270 190 K C -0.388 176.237 176.600 0.043 0.000 1.016 190 K CA 0.513 56.808 56.287 0.014 0.000 0.754 190 K CB -1.982 30.527 32.500 0.014 0.000 1.326 190 K HN 0.466 nan 8.250 nan 0.000 0.465 191 I N -4.163 116.440 120.570 0.055 0.000 2.969 191 I HA 0.430 4.600 4.170 0.000 0.000 0.307 191 I C 0.453 176.635 176.117 0.110 0.000 1.149 191 I CA -1.317 60.039 61.300 0.093 0.000 1.008 191 I CB 1.787 39.838 38.000 0.085 0.000 1.232 191 I HN 0.006 nan 8.210 nan 0.000 0.435 192 H N 4.159 123.266 119.070 0.061 0.000 2.771 192 H HA 0.187 4.743 4.556 0.000 0.000 0.364 192 H C 0.767 176.078 175.328 -0.029 0.000 1.133 192 H CA 0.178 56.252 56.048 0.043 0.000 1.423 192 H CB 1.398 31.240 29.762 0.133 0.000 1.425 192 H HN 0.697 nan 8.280 nan 0.000 0.606 193 M N 3.126 122.715 119.600 -0.019 0.000 2.144 193 M HA -0.136 4.344 4.480 0.000 0.000 0.260 193 M C 2.297 178.585 176.300 -0.021 0.000 1.067 193 M CA 1.544 56.959 55.300 0.191 0.000 1.095 193 M CB -1.478 31.264 32.600 0.237 0.000 1.365 193 M HN 0.775 nan 8.290 nan 0.000 0.406 194 G N -0.570 108.063 108.800 -0.279 0.000 2.432 194 G HA2 -0.153 3.807 3.960 0.000 0.000 0.219 194 G HA3 -0.153 3.807 3.960 0.000 0.000 0.219 194 G C 1.681 176.135 174.900 -0.743 0.000 1.135 194 G CA 1.111 45.427 45.100 -1.308 0.000 0.767 194 G HN 0.506 nan 8.290 nan 0.000 0.550 195 S N -0.311 115.190 115.700 -0.332 0.000 2.414 195 S HA -0.105 4.365 4.470 0.000 0.000 0.227 195 S C 2.399 176.919 174.600 -0.133 0.000 1.022 195 S CA 0.894 59.032 58.200 -0.104 0.000 0.958 195 S CB -0.300 62.923 63.200 0.039 0.000 0.797 195 S HN 0.538 nan 8.310 nan 0.000 0.493 196 C N 2.157 121.378 119.300 -0.132 0.000 2.429 196 C HA 0.007 4.467 4.460 0.000 0.000 0.277 196 C C 3.073 177.836 174.990 -0.379 0.000 1.262 196 C CA 0.454 59.361 59.018 -0.185 0.000 1.733 196 C CB -1.565 26.135 27.740 -0.067 0.000 2.010 196 C HN 0.671 nan 8.230 nan 0.000 0.483 197 A N 0.769 123.272 122.820 -0.528 0.000 1.908 197 A HA -0.199 4.121 4.320 0.000 0.000 0.218 197 A C 2.120 179.496 177.584 -0.347 0.000 1.181 197 A CA 1.742 53.433 52.037 -0.577 0.000 0.627 197 A CB -0.502 17.920 19.000 -0.964 0.000 0.818 197 A HN 0.615 nan 8.150 nan 0.000 0.445 198 E N -0.210 119.827 120.200 -0.272 0.000 2.118 198 E HA -0.227 4.124 4.350 0.000 0.000 0.195 198 E C 1.859 178.387 176.600 -0.120 0.000 0.992 198 E CA 1.488 57.803 56.400 -0.142 0.000 0.804 198 E CB -0.457 29.198 29.700 -0.074 0.000 0.741 198 E HN 0.715 nan 8.360 nan 0.000 0.458 199 N N 0.181 118.799 118.700 -0.135 0.000 2.084 199 N HA -0.114 4.626 4.740 0.000 0.000 0.190 199 N C 1.719 177.157 175.510 -0.120 0.000 1.030 199 N CA 1.965 54.950 53.050 -0.109 0.000 0.849 199 N CB -0.133 38.291 38.487 -0.105 0.000 1.012 199 N HN -0.025 nan 8.380 nan 0.000 0.423 200 T N -0.239 114.212 114.554 -0.172 0.000 2.788 200 T HA -0.037 4.313 4.350 0.000 0.000 0.268 200 T C 1.805 176.432 174.700 -0.121 0.000 1.044 200 T CA 1.162 63.167 62.100 -0.158 0.000 1.139 200 T CB -0.551 68.186 68.868 -0.218 0.000 0.867 200 T HN 0.421 nan 8.240 nan 0.000 0.454 201 A N 1.849 124.596 122.820 -0.121 0.000 1.908 201 A HA -0.173 4.148 4.320 0.000 0.000 0.218 201 A C 2.257 179.804 177.584 -0.062 0.000 1.181 201 A CA 1.660 53.646 52.037 -0.085 0.000 0.627 201 A CB -0.433 18.521 19.000 -0.075 0.000 0.818 201 A HN 0.457 nan 8.150 nan 0.000 0.445 202 K N -0.216 120.148 120.400 -0.061 0.000 1.985 202 K HA -0.147 4.174 4.320 0.000 0.000 0.210 202 K C 2.097 178.671 176.600 -0.043 0.000 1.047 202 K CA 1.758 58.018 56.287 -0.044 0.000 0.932 202 K CB -0.227 32.249 32.500 -0.040 0.000 0.716 202 K HN 0.420 nan 8.250 nan 0.000 0.439 203 K N 0.576 120.946 120.400 -0.051 0.000 2.148 203 K HA -0.058 4.262 4.320 0.000 0.000 0.204 203 K C 1.784 178.359 176.600 -0.042 0.000 1.050 203 K CA 0.922 57.183 56.287 -0.044 0.000 0.942 203 K CB 0.051 32.523 32.500 -0.047 0.000 0.724 203 K HN 0.143 nan 8.250 nan 0.000 0.446 204 L N 0.788 121.980 121.223 -0.052 0.000 2.640 204 L HA 0.109 4.449 4.340 0.000 0.000 0.230 204 L C -0.446 176.397 176.870 -0.045 0.000 1.123 204 L CA -0.232 54.577 54.840 -0.051 0.000 0.900 204 L CB -0.115 41.905 42.059 -0.065 0.000 1.146 204 L HN 0.214 nan 8.230 nan 0.000 0.484 205 N N 1.572 120.248 118.700 -0.040 0.000 2.727 205 N HA -0.172 4.568 4.740 0.000 0.000 0.251 205 N C -0.478 175.013 175.510 -0.032 0.000 1.040 205 N CA 0.824 53.855 53.050 -0.032 0.000 0.712 205 N CB -1.261 37.211 38.487 -0.026 0.000 0.912 205 N HN 0.330 nan 8.380 nan 0.000 0.545 206 I N 0.463 121.011 120.570 -0.038 0.000 2.330 206 I HA 0.407 4.578 4.170 0.000 0.000 0.286 206 I C 0.973 177.078 176.117 -0.021 0.000 1.025 206 I CA -0.506 60.774 61.300 -0.034 0.000 1.197 206 I CB 1.295 39.264 38.000 -0.051 0.000 1.358 206 I HN 0.209 nan 8.210 nan 0.000 0.467 207 A N 5.387 128.202 122.820 -0.009 0.000 2.287 207 A HA 0.356 4.677 4.320 0.000 0.000 0.273 207 A C 1.420 179.011 177.584 0.013 0.000 1.091 207 A CA -0.359 51.678 52.037 0.000 0.000 0.817 207 A CB 0.499 19.500 19.000 0.002 0.000 1.069 207 A HN 0.859 nan 8.150 nan 0.000 0.492 208 R N 0.857 121.368 120.500 0.018 0.000 2.083 208 R HA -0.213 4.127 4.340 0.000 0.000 0.237 208 R C 1.668 177.990 176.300 0.036 0.000 1.137 208 R CA 2.796 58.915 56.100 0.032 0.000 0.951 208 R CB -0.576 29.741 30.300 0.030 0.000 0.851 208 R HN 0.897 nan 8.270 nan 0.000 0.434 209 N N 0.525 119.240 118.700 0.025 0.000 2.166 209 N HA -0.196 4.545 4.740 0.000 0.000 0.186 209 N C 1.243 176.771 175.510 0.030 0.000 1.019 209 N CA 2.035 55.099 53.050 0.024 0.000 0.856 209 N CB -0.505 37.991 38.487 0.015 0.000 0.993 209 N HN 0.556 nan 8.380 nan 0.000 0.426 210 E N 0.411 120.629 120.200 0.031 0.000 2.077 210 E HA -0.142 4.208 4.350 0.000 0.000 0.193 210 E C 2.078 178.725 176.600 0.078 0.000 0.989 210 E CA 1.133 57.559 56.400 0.043 0.000 0.800 210 E CB -0.141 29.574 29.700 0.024 0.000 0.746 210 E HN 0.556 nan 8.360 nan 0.000 0.452 211 Q N 0.516 120.360 119.800 0.074 0.000 2.119 211 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 211 Q C 1.659 177.747 176.000 0.146 0.000 0.972 211 Q CA 1.132 57.003 55.803 0.113 0.000 0.847 211 Q CB 0.057 28.850 28.738 0.092 0.000 0.903 211 Q HN 0.221 nan 8.270 nan 0.000 0.433 212 D N 0.571 121.029 120.400 0.097 0.000 2.117 212 D HA -0.127 4.513 4.640 0.000 0.000 0.197 212 D C 1.765 178.085 176.300 0.034 0.000 0.987 212 D CA 1.364 55.406 54.000 0.071 0.000 0.829 212 D CB -0.176 40.648 40.800 0.040 0.000 0.961 212 D HN 0.257 nan 8.370 nan 0.000 0.460 213 A N -0.031 122.806 122.820 0.030 0.000 1.898 213 A HA -0.208 4.112 4.320 0.000 0.000 0.216 213 A C 2.191 179.767 177.584 -0.013 0.000 1.181 213 A CA 1.176 53.204 52.037 -0.015 0.000 0.620 213 A CB -1.058 17.943 19.000 0.002 0.000 0.819 213 A HN 0.328 nan 8.150 nan 0.000 0.442 214 Y N 0.681 120.975 120.300 -0.009 0.000 2.165 214 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 214 Y C 2.650 178.562 175.900 0.021 0.000 1.155 214 Y CA 1.498 59.600 58.100 0.004 0.000 1.164 214 Y CB -0.427 38.041 38.460 0.013 0.000 0.978 214 Y HN 0.318 nan 8.280 nan 0.000 0.513 215 A N 0.284 123.186 122.820 0.136 0.000 1.877 215 A HA -0.169 4.152 4.320 0.000 0.000 0.216 215 A C 2.292 179.937 177.584 0.103 0.000 1.186 215 A CA 1.890 54.024 52.037 0.161 0.000 0.620 215 A CB -1.141 18.018 19.000 0.265 0.000 0.822 215 A HN 0.569 nan 8.150 nan 0.000 0.443 216 I N 0.185 120.710 120.570 -0.075 0.000 2.264 216 I HA -0.309 3.861 4.170 0.000 0.000 0.248 216 I C 2.422 178.397 176.117 -0.237 0.000 1.111 216 I CA 1.840 62.913 61.300 -0.378 0.000 1.382 216 I CB -0.419 37.170 38.000 -0.684 0.000 1.060 216 I HN 0.596 nan 8.210 nan 0.000 0.418 217 N N 0.060 118.619 118.700 -0.234 0.000 2.166 217 N HA -0.221 4.519 4.740 0.000 0.000 0.186 217 N C 1.917 177.299 175.510 -0.214 0.000 1.019 217 N CA 1.727 54.639 53.050 -0.229 0.000 0.856 217 N CB -0.090 38.208 38.487 -0.315 0.000 0.993 217 N HN 0.175 nan 8.380 nan 0.000 0.426 218 S N -1.153 114.362 115.700 -0.308 0.000 2.348 218 S HA -0.145 4.326 4.470 0.000 0.000 0.221 218 S C 1.694 176.260 174.600 -0.056 0.000 1.033 218 S CA 1.014 59.082 58.200 -0.219 0.000 1.010 218 S CB -0.713 62.348 63.200 -0.232 0.000 0.891 218 S HN 0.493 nan 8.310 nan 0.000 0.442 219 Y N 2.009 122.357 120.300 0.081 0.000 2.151 219 Y HA -0.141 4.409 4.550 0.000 0.000 0.284 219 Y C 3.010 179.066 175.900 0.260 0.000 1.166 219 Y CA 1.932 60.177 58.100 0.241 0.000 1.163 219 Y CB -1.163 37.555 38.460 0.429 0.000 0.974 219 Y HN 0.290 nan 8.280 nan 0.000 0.511 220 T N -0.290 114.486 114.554 0.370 0.000 2.708 220 T HA -0.183 4.167 4.350 0.000 0.000 0.266 220 T C 1.935 176.727 174.700 0.153 0.000 1.037 220 T CA 1.627 63.892 62.100 0.275 0.000 1.146 220 T CB -0.201 68.775 68.868 0.181 0.000 0.865 220 T HN 0.303 nan 8.240 nan 0.000 0.435 221 R N 0.745 121.292 120.500 0.077 0.000 2.090 221 R HA 0.052 4.393 4.340 0.000 0.000 0.228 221 R C 2.962 179.284 176.300 0.037 0.000 1.110 221 R CA 1.164 57.285 56.100 0.036 0.000 0.973 221 R CB -0.293 30.003 30.300 -0.006 0.000 0.869 221 R HN 0.221 nan 8.270 nan 0.000 0.440 222 S N 1.068 116.790 115.700 0.036 0.000 2.359 222 S HA -0.201 4.270 4.470 0.000 0.000 0.224 222 S C 1.813 176.354 174.600 -0.099 0.000 1.035 222 S CA 1.432 59.627 58.200 -0.009 0.000 1.018 222 S CB -0.118 63.062 63.200 -0.033 0.000 0.876 222 S HN 0.305 nan 8.310 nan 0.000 0.448 223 K N 1.229 121.616 120.400 -0.022 0.000 2.057 223 K HA -0.037 4.283 4.320 0.000 0.000 0.206 223 K C 2.250 178.921 176.600 0.120 0.000 1.050 223 K CA 1.126 57.452 56.287 0.064 0.000 0.935 223 K CB -0.362 32.327 32.500 0.314 0.000 0.715 223 K HN 0.282 nan 8.250 nan 0.000 0.439 224 A N 1.157 124.036 122.820 0.098 0.000 1.883 224 A HA -0.138 4.182 4.320 0.000 0.000 0.217 224 A C 2.354 179.955 177.584 0.028 0.000 1.186 224 A CA 2.008 54.087 52.037 0.069 0.000 0.624 224 A CB -0.927 18.104 19.000 0.050 0.000 0.822 224 A HN 0.498 nan 8.150 nan 0.000 0.444 225 A N -1.685 121.128 122.820 -0.013 0.000 1.902 225 A HA -0.157 4.164 4.320 0.000 0.000 0.217 225 A C 1.994 179.482 177.584 -0.159 0.000 1.181 225 A CA 1.383 53.324 52.037 -0.159 0.000 0.623 225 A CB -0.860 17.997 19.000 -0.240 0.000 0.818 225 A HN 0.747 nan 8.150 nan 0.000 0.443 226 W N 0.100 121.439 121.300 0.066 0.000 2.379 226 W HA -0.083 4.577 4.660 0.000 0.000 0.307 226 W C 2.378 178.946 176.519 0.082 0.000 1.200 226 W CA 1.381 58.807 57.345 0.136 0.000 1.297 226 W CB -0.126 29.337 29.460 0.006 0.000 1.140 226 W HN 0.424 nan 8.180 nan 0.000 0.507 227 E N -0.287 120.078 120.200 0.274 0.000 2.110 227 E HA -0.192 4.158 4.350 0.000 0.000 0.193 227 E C 2.138 178.797 176.600 0.098 0.000 0.988 227 E CA 1.219 57.728 56.400 0.182 0.000 0.804 227 E CB -0.417 29.370 29.700 0.145 0.000 0.745 227 E HN 0.225 nan 8.360 nan 0.000 0.458 228 A N 0.364 123.204 122.820 0.033 0.000 2.206 228 A HA 0.171 4.492 4.320 0.000 0.000 0.211 228 A C 1.711 179.262 177.584 -0.055 0.000 1.158 228 A CA 0.830 52.852 52.037 -0.024 0.000 0.761 228 A CB -0.411 18.548 19.000 -0.068 0.000 0.801 228 A HN 0.331 nan 8.150 nan 0.000 0.473 229 G N -0.298 108.478 108.800 -0.041 0.000 2.176 229 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 229 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 229 G C 0.654 175.420 174.900 -0.224 0.000 1.024 229 G CA 0.651 45.714 45.100 -0.062 0.000 0.755 229 G HN 0.553 nan 8.290 nan 0.000 0.507 230 K N -1.001 119.127 120.400 -0.455 0.000 2.525 230 K HA 0.189 4.509 4.320 0.000 0.000 0.192 230 K C 0.950 177.032 176.600 -0.863 0.000 1.029 230 K CA 0.646 56.541 56.287 -0.653 0.000 1.029 230 K CB -0.027 32.010 32.500 -0.771 0.000 0.814 230 K HN 0.485 nan 8.250 nan 0.000 0.503 231 F N -0.922 118.761 119.950 -0.444 0.000 2.661 231 F HA 0.226 4.753 4.527 0.000 0.000 0.306 231 F C 1.942 177.566 175.800 -0.294 0.000 1.094 231 F CA -0.553 57.154 58.000 -0.487 0.000 1.254 231 F CB 0.028 38.441 39.000 -0.977 0.000 1.040 231 F HN -0.036 nan 8.300 nan 0.000 0.562 232 G N 0.640 109.383 108.800 -0.095 0.000 2.475 232 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 232 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 232 G C 1.620 176.493 174.900 -0.044 0.000 1.125 232 G CA 1.139 46.224 45.100 -0.024 0.000 0.755 232 G HN 0.259 nan 8.290 nan 0.000 0.565 233 N N -0.291 118.334 118.700 -0.125 0.000 2.388 233 N HA 0.027 4.767 4.740 0.000 0.000 0.176 233 N C 1.881 177.192 175.510 -0.331 0.000 1.062 233 N CA 0.631 53.583 53.050 -0.163 0.000 0.895 233 N CB 0.215 38.637 38.487 -0.109 0.000 1.018 233 N HN 0.598 nan 8.380 nan 0.000 0.456 234 E N 0.565 120.513 120.200 -0.420 0.000 2.122 234 E HA 0.026 4.376 4.350 0.000 0.000 0.190 234 E C -0.175 176.382 176.600 -0.072 0.000 0.977 234 E CA 0.431 56.598 56.400 -0.390 0.000 0.820 234 E CB 0.522 30.098 29.700 -0.206 0.000 0.770 234 E HN -0.135 nan 8.360 nan 0.000 0.462 235 V N 2.921 122.839 119.914 0.008 0.000 2.472 235 V HA 0.282 4.402 4.120 0.000 0.000 0.290 235 V C 0.238 176.382 176.094 0.084 0.000 1.037 235 V CA -0.610 61.740 62.300 0.084 0.000 0.908 235 V CB 1.361 33.303 31.823 0.198 0.000 0.985 235 V HN 0.213 nan 8.190 nan 0.000 0.454 236 I N 3.270 123.886 120.570 0.078 0.000 2.493 236 I HA 0.703 4.873 4.170 0.000 0.000 0.298 236 I C -2.524 173.636 176.117 0.072 0.000 0.998 236 I CA -2.535 58.806 61.300 0.068 0.000 1.137 236 I CB 2.216 40.246 38.000 0.049 0.000 1.310 236 I HN 0.377 nan 8.210 nan 0.000 0.445 237 P HA 0.162 nan 4.420 nan 0.000 0.275 237 P C -0.679 176.642 177.300 0.035 0.000 1.228 237 P CA -0.186 62.947 63.100 0.054 0.000 0.786 237 P CB 1.694 33.424 31.700 0.050 0.000 0.927 238 V N 2.897 122.826 119.914 0.025 0.000 2.417 238 V HA 0.258 4.378 4.120 0.000 0.000 0.291 238 V C 0.467 176.566 176.094 0.007 0.000 1.024 238 V CA -0.222 62.087 62.300 0.015 0.000 0.861 238 V CB 1.588 33.417 31.823 0.011 0.000 0.985 238 V HN 0.531 nan 8.190 nan 0.000 0.436 239 T N 4.806 119.364 114.554 0.007 0.000 2.733 239 T HA 0.429 4.780 4.350 0.000 0.000 0.294 239 T C -0.164 174.535 174.700 -0.001 0.000 0.956 239 T CA -0.215 61.887 62.100 0.002 0.000 0.987 239 T CB 1.084 69.955 68.868 0.005 0.000 0.920 239 T HN 0.360 nan 8.240 nan 0.000 0.470 240 V N 4.640 124.551 119.914 -0.006 0.000 2.383 240 V HA 0.387 4.507 4.120 0.000 0.000 0.275 240 V C 0.474 176.563 176.094 -0.009 0.000 1.036 240 V CA -0.570 61.724 62.300 -0.009 0.000 0.889 240 V CB 1.326 33.140 31.823 -0.015 0.000 0.985 240 V HN 0.894 nan 8.190 nan 0.000 0.459 241 T N 4.898 119.447 114.554 -0.008 0.000 2.786 241 T HA 0.578 4.928 4.350 0.000 0.000 0.283 241 T C -0.434 174.261 174.700 -0.009 0.000 0.992 241 T CA -0.319 61.777 62.100 -0.007 0.000 0.954 241 T CB 1.459 70.324 68.868 -0.005 0.000 0.934 241 T HN 0.346 nan 8.240 nan 0.000 0.440 242 V N 3.951 123.859 119.914 -0.010 0.000 2.487 242 V HA 0.403 4.523 4.120 0.000 0.000 0.298 242 V C 0.183 176.271 176.094 -0.009 0.000 1.028 242 V CA -1.202 61.091 62.300 -0.011 0.000 0.860 242 V CB 1.813 33.628 31.823 -0.013 0.000 0.991 242 V HN 0.684 nan 8.190 nan 0.000 0.427 243 K N 3.365 123.760 120.400 -0.008 0.000 2.473 243 K HA 0.293 4.613 4.320 0.000 0.000 0.277 243 K C 1.210 177.806 176.600 -0.007 0.000 1.052 243 K CA 1.545 57.828 56.287 -0.007 0.000 1.114 243 K CB -0.222 32.274 32.500 -0.006 0.000 0.869 243 K HN 1.174 nan 8.250 nan 0.000 0.481 244 G N 2.559 111.355 108.800 -0.006 0.000 2.162 244 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 244 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 244 G C -0.260 174.635 174.900 -0.008 0.000 0.976 244 G CA 0.180 45.276 45.100 -0.007 0.000 0.655 244 G HN 0.537 nan 8.290 nan 0.000 0.533 245 Q N 0.132 119.927 119.800 -0.008 0.000 2.348 245 Q HA 0.518 4.858 4.340 0.000 0.000 0.271 245 Q C -2.252 173.742 176.000 -0.009 0.000 1.067 245 Q CA -1.685 54.112 55.803 -0.010 0.000 0.839 245 Q CB 2.100 30.831 28.738 -0.012 0.000 1.354 245 Q HN 0.284 nan 8.270 nan 0.000 0.447 246 P HA 0.056 nan 4.420 nan 0.000 0.268 246 P C -0.611 176.684 177.300 -0.009 0.000 1.205 246 P CA -0.207 62.888 63.100 -0.008 0.000 0.771 246 P CB 0.569 32.263 31.700 -0.009 0.000 0.858 247 D N 0.766 121.162 120.400 -0.007 0.000 2.472 247 D HA 0.096 4.736 4.640 0.000 0.000 0.237 247 D C -0.182 176.113 176.300 -0.009 0.000 1.141 247 D CA 0.459 54.455 54.000 -0.007 0.000 0.875 247 D CB 0.324 41.121 40.800 -0.004 0.000 1.192 247 D HN -0.017 nan 8.370 nan 0.000 0.450 248 V N 3.070 122.978 119.914 -0.011 0.000 2.409 248 V HA 0.248 4.368 4.120 0.000 0.000 0.291 248 V C 0.085 176.172 176.094 -0.012 0.000 1.020 248 V CA -0.873 61.418 62.300 -0.014 0.000 0.848 248 V CB 1.864 33.675 31.823 -0.020 0.000 0.990 248 V HN 0.216 nan 8.190 nan 0.000 0.430 249 V N 5.911 125.819 119.914 -0.010 0.000 2.383 249 V HA 0.338 4.459 4.120 0.000 0.000 0.275 249 V C 0.033 176.119 176.094 -0.013 0.000 1.036 249 V CA -0.454 61.843 62.300 -0.005 0.000 0.889 249 V CB 1.727 33.552 31.823 0.002 0.000 0.985 249 V HN 0.633 nan 8.190 nan 0.000 0.459 250 V N 6.714 126.621 119.914 -0.013 0.000 2.333 250 V HA 0.313 4.433 4.120 0.000 0.000 0.274 250 V C 0.857 176.943 176.094 -0.013 0.000 1.028 250 V CA -0.427 61.857 62.300 -0.027 0.000 0.851 250 V CB 0.993 32.798 31.823 -0.029 0.000 1.000 250 V HN 1.040 nan 8.190 nan 0.000 0.456 251 K N 3.572 123.956 120.400 -0.028 0.000 2.391 251 K HA 0.322 4.642 4.320 0.000 0.000 0.197 251 K C 0.354 176.940 176.600 -0.023 0.000 1.087 251 K CA -0.182 56.114 56.287 0.014 0.000 1.012 251 K CB 0.933 33.455 32.500 0.038 0.000 0.925 251 K HN 0.745 nan 8.250 nan 0.000 0.547 252 E N 0.858 120.928 120.200 -0.217 0.000 2.393 252 E HA 0.240 4.590 4.350 0.000 0.000 0.273 252 E C -1.417 174.872 176.600 -0.517 0.000 0.918 252 E CA -1.052 54.946 56.400 -0.671 0.000 0.773 252 E CB 1.048 30.073 29.700 -1.125 0.000 1.275 252 E HN -0.117 nan 8.360 nan 0.000 0.451 253 D N 1.463 121.495 120.400 -0.614 0.000 2.488 253 D HA -0.057 4.583 4.640 0.000 0.000 0.238 253 D C 0.441 176.618 176.300 -0.205 0.000 1.138 253 D CA 0.526 54.412 54.000 -0.190 0.000 0.873 253 D CB 1.280 42.119 40.800 0.064 0.000 1.183 253 D HN 0.678 nan 8.370 nan 0.000 0.458 254 E N 1.489 121.612 120.200 -0.129 0.000 2.190 254 E HA -0.140 4.211 4.350 0.000 0.000 0.191 254 E C 1.243 177.750 176.600 -0.154 0.000 0.978 254 E CA 0.354 56.654 56.400 -0.167 0.000 0.839 254 E CB 0.300 29.944 29.700 -0.094 0.000 0.787 254 E HN 0.304 nan 8.360 nan 0.000 0.473 255 E N -0.178 120.009 120.200 -0.023 0.000 2.152 255 E HA -0.184 4.166 4.350 0.000 0.000 0.192 255 E C 1.754 178.427 176.600 0.121 0.000 0.983 255 E CA 1.295 57.728 56.400 0.055 0.000 0.818 255 E CB -0.368 29.393 29.700 0.101 0.000 0.758 255 E HN 0.568 nan 8.360 nan 0.000 0.467 256 Y N -0.449 119.902 120.300 0.086 0.000 2.497 256 Y HA 0.119 4.669 4.550 0.000 0.000 0.292 256 Y C 1.355 177.404 175.900 0.248 0.000 1.137 256 Y CA 0.755 58.983 58.100 0.214 0.000 1.285 256 Y CB -0.142 38.404 38.460 0.143 0.000 0.991 256 Y HN -0.131 nan 8.280 nan 0.000 0.556 257 K N 0.701 120.871 120.400 -0.385 0.000 2.400 257 K HA 0.140 4.461 4.320 0.000 0.000 0.194 257 K C 0.392 176.902 176.600 -0.150 0.000 1.033 257 K CA 0.117 56.214 56.287 -0.316 0.000 1.021 257 K CB 0.118 32.337 32.500 -0.467 0.000 0.808 257 K HN 0.211 nan 8.250 nan 0.000 0.505 258 R N 1.585 122.053 120.500 -0.054 0.000 3.701 258 R HA 0.195 4.535 4.340 0.000 0.000 0.210 258 R C -1.000 175.262 176.300 -0.063 0.000 1.598 258 R CA -0.065 56.014 56.100 -0.035 0.000 1.427 258 R CB 0.304 30.615 30.300 0.019 0.000 1.339 258 R HN -0.108 nan 8.270 nan 0.000 0.720 259 V N 0.895 120.701 119.914 -0.179 0.000 3.098 259 V HA 0.219 4.339 4.120 0.000 0.000 0.294 259 V C -1.882 174.051 176.094 -0.268 0.000 1.351 259 V CA -0.858 61.259 62.300 -0.305 0.000 0.999 259 V CB 2.763 34.132 31.823 -0.757 0.000 1.104 259 V HN 0.413 nan 8.190 nan 0.000 0.438 260 D N 4.474 124.773 120.400 -0.169 0.000 2.473 260 D HA 0.343 4.983 4.640 0.000 0.000 0.253 260 D C 0.430 176.755 176.300 0.042 0.000 1.233 260 D CA -0.369 53.558 54.000 -0.122 0.000 0.908 260 D CB 1.132 41.889 40.800 -0.071 0.000 1.170 260 D HN 0.286 nan 8.370 nan 0.000 0.558 261 F N 1.655 121.547 119.950 -0.097 0.000 2.216 261 F HA -0.154 4.373 4.527 0.000 0.000 0.300 261 F C 2.685 178.463 175.800 -0.038 0.000 1.085 261 F CA 1.153 59.112 58.000 -0.069 0.000 1.326 261 F CB -1.176 37.798 39.000 -0.042 0.000 1.027 261 F HN 0.433 nan 8.300 nan 0.000 0.497 262 S N -0.174 115.618 115.700 0.155 0.000 2.419 262 S HA -0.184 4.286 4.470 0.000 0.000 0.233 262 S C 1.781 176.414 174.600 0.056 0.000 1.016 262 S CA 1.062 59.311 58.200 0.082 0.000 0.974 262 S CB -0.466 62.761 63.200 0.045 0.000 0.786 262 S HN 0.433 nan 8.310 nan 0.000 0.492 263 K N 0.418 120.848 120.400 0.050 0.000 2.323 263 K HA 0.240 4.560 4.320 0.000 0.000 0.197 263 K C 1.907 178.530 176.600 0.039 0.000 1.043 263 K CA 0.521 56.828 56.287 0.032 0.000 0.997 263 K CB -0.177 32.332 32.500 0.015 0.000 0.807 263 K HN 0.204 nan 8.250 nan 0.000 0.497 264 V N 2.763 122.711 119.914 0.057 0.000 2.250 264 V HA -0.237 3.883 4.120 0.000 0.000 0.253 264 V C -0.912 175.207 176.094 0.042 0.000 1.065 264 V CA 2.124 64.456 62.300 0.054 0.000 1.039 264 V CB -1.080 30.776 31.823 0.055 0.000 0.647 264 V HN 0.280 nan 8.190 nan 0.000 0.446 265 P HA -0.085 nan 4.420 nan 0.000 0.237 265 P C 0.974 178.288 177.300 0.024 0.000 1.178 265 P CA 1.166 64.283 63.100 0.027 0.000 0.766 265 P CB -0.059 31.654 31.700 0.021 0.000 0.876 266 K N -0.866 119.548 120.400 0.023 0.000 2.352 266 K HA 0.187 4.507 4.320 0.000 0.000 0.194 266 K C 1.000 177.609 176.600 0.014 0.000 1.038 266 K CA -0.150 56.147 56.287 0.017 0.000 1.023 266 K CB 0.089 32.598 32.500 0.014 0.000 0.840 266 K HN 0.169 nan 8.250 nan 0.000 0.519 267 L N 2.435 123.670 121.223 0.020 0.000 2.483 267 L HA 0.034 4.374 4.340 0.000 0.000 0.276 267 L C 0.672 177.547 176.870 0.007 0.000 1.213 267 L CA -0.069 54.779 54.840 0.015 0.000 0.843 267 L CB 0.173 42.248 42.059 0.026 0.000 1.107 267 L HN 0.114 nan 8.230 nan 0.000 0.487 268 K N 1.259 121.653 120.400 -0.009 0.000 2.295 268 K HA 0.076 4.396 4.320 0.000 0.000 0.270 268 K C -0.101 176.482 176.600 -0.029 0.000 1.011 268 K CA -0.435 55.839 56.287 -0.021 0.000 0.953 268 K CB 0.756 33.233 32.500 -0.038 0.000 0.956 268 K HN 0.687 nan 8.250 nan 0.000 0.477 269 T N 1.177 115.716 114.554 -0.024 0.000 2.992 269 T HA 0.156 4.506 4.350 0.000 0.000 0.299 269 T C 1.266 175.916 174.700 -0.082 0.000 1.027 269 T CA -0.694 61.396 62.100 -0.017 0.000 1.001 269 T CB 0.157 69.037 68.868 0.020 0.000 1.005 269 T HN 0.425 nan 8.240 nan 0.000 0.599 270 V N -0.302 119.482 119.914 -0.216 0.000 2.759 270 V HA 0.073 4.193 4.120 0.000 0.000 0.256 270 V C 1.594 177.401 176.094 -0.479 0.000 1.080 270 V CA 0.809 62.870 62.300 -0.398 0.000 1.101 270 V CB -1.360 30.113 31.823 -0.583 0.000 0.698 270 V HN 0.693 nan 8.190 nan 0.000 0.477 271 F N 0.583 120.506 119.950 -0.045 0.000 2.754 271 F HA 0.393 4.921 4.527 0.000 0.000 0.297 271 F C 1.403 177.184 175.800 -0.030 0.000 1.122 271 F CA 0.311 58.276 58.000 -0.057 0.000 1.400 271 F CB 0.147 39.102 39.000 -0.074 0.000 1.117 271 F HN 0.256 nan 8.300 nan 0.000 0.587 272 Q N 0.924 120.780 119.800 0.093 0.000 2.759 272 Q HA 0.100 4.441 4.340 0.000 0.000 0.225 272 Q C 0.678 176.691 176.000 0.022 0.000 0.823 272 Q CA -0.226 55.612 55.803 0.059 0.000 0.828 272 Q CB 0.980 29.756 28.738 0.064 0.000 1.425 272 Q HN 0.390 nan 8.270 nan 0.000 0.449 273 K N 1.390 121.793 120.400 0.006 0.000 2.209 273 K HA -0.050 4.270 4.320 0.000 0.000 0.204 273 K C 0.217 176.817 176.600 0.001 0.000 1.048 273 K CA 0.952 57.236 56.287 -0.006 0.000 0.940 273 K CB 0.395 32.888 32.500 -0.012 0.000 0.729 273 K HN 0.361 nan 8.250 nan 0.000 0.451 274 E N 0.943 121.147 120.200 0.006 0.000 2.145 274 E HA 0.147 4.498 4.350 0.000 0.000 0.270 274 E C -1.155 175.450 176.600 0.008 0.000 0.906 274 E CA -0.448 55.956 56.400 0.006 0.000 0.761 274 E CB 0.745 30.448 29.700 0.006 0.000 1.116 274 E HN 0.316 nan 8.360 nan 0.000 0.408 275 N N 2.015 120.719 118.700 0.007 0.000 2.725 275 N HA -0.204 4.537 4.740 0.000 0.000 0.249 275 N C -0.055 175.462 175.510 0.011 0.000 1.103 275 N CA 0.562 53.617 53.050 0.007 0.000 0.707 275 N CB -0.647 37.843 38.487 0.004 0.000 1.043 275 N HN 0.550 nan 8.380 nan 0.000 0.553 276 G N -0.940 107.870 108.800 0.017 0.000 2.616 276 G HA2 0.443 4.404 3.960 0.000 0.000 0.268 276 G HA3 0.443 4.404 3.960 0.000 0.000 0.268 276 G C 0.981 175.899 174.900 0.030 0.000 1.213 276 G CA 0.409 45.526 45.100 0.028 0.000 0.926 276 G HN 0.295 nan 8.290 nan 0.000 0.523 277 T N -4.414 110.166 114.554 0.043 0.000 3.051 277 T HA 0.164 4.514 4.350 0.000 0.000 0.254 277 T C 0.400 175.149 174.700 0.082 0.000 0.916 277 T CA 0.057 62.184 62.100 0.045 0.000 0.894 277 T CB 0.037 68.918 68.868 0.020 0.000 1.251 277 T HN 0.316 nan 8.240 nan 0.000 0.517 278 V N 4.011 123.995 119.914 0.117 0.000 2.461 278 V HA 0.646 4.766 4.120 0.000 0.000 0.275 278 V C 0.648 176.893 176.094 0.250 0.000 1.047 278 V CA -0.030 62.397 62.300 0.212 0.000 0.955 278 V CB 0.847 32.806 31.823 0.226 0.000 0.988 278 V HN 0.802 nan 8.190 nan 0.000 0.471 279 T N 1.570 116.269 114.554 0.241 0.000 2.888 279 T HA 0.685 5.035 4.350 0.000 0.000 0.288 279 T C 1.028 175.850 174.700 0.203 0.000 1.063 279 T CA -0.046 62.149 62.100 0.159 0.000 1.010 279 T CB 1.982 70.915 68.868 0.108 0.000 1.214 279 T HN 0.613 nan 8.240 nan 0.000 0.533 280 A N 0.352 123.240 122.820 0.113 0.000 1.972 280 A HA 0.269 4.589 4.320 0.000 0.000 0.219 280 A C 2.482 180.172 177.584 0.177 0.000 1.169 280 A CA 1.917 54.034 52.037 0.133 0.000 0.635 280 A CB -1.469 17.568 19.000 0.062 0.000 0.810 280 A HN 1.265 nan 8.150 nan 0.000 0.446 281 A N 1.229 124.151 122.820 0.170 0.000 1.897 281 A HA -0.137 4.183 4.320 0.000 0.000 0.215 281 A C 1.741 179.501 177.584 0.294 0.000 1.181 281 A CA 1.744 53.915 52.037 0.224 0.000 0.620 281 A CB -0.606 18.485 19.000 0.152 0.000 0.821 281 A HN 0.745 nan 8.150 nan 0.000 0.443 282 N N -0.016 118.834 118.700 0.250 0.000 2.412 282 N HA 0.309 5.049 4.740 0.000 0.000 0.184 282 N C 0.350 176.028 175.510 0.281 0.000 1.101 282 N CA 0.722 53.930 53.050 0.264 0.000 0.881 282 N CB -0.250 38.372 38.487 0.225 0.000 0.969 282 N HN 0.389 nan 8.380 nan 0.000 0.459 283 A N 0.304 123.299 122.820 0.291 0.000 2.279 283 A HA 0.620 4.940 4.320 0.000 0.000 0.303 283 A C 0.505 178.106 177.584 0.029 0.000 1.108 283 A CA -0.424 51.744 52.037 0.219 0.000 0.830 283 A CB 0.353 19.592 19.000 0.399 0.000 1.106 283 A HN 0.443 nan 8.150 nan 0.000 0.493 284 S N 0.376 115.954 115.700 -0.203 0.000 2.587 284 S HA 0.455 4.925 4.470 0.000 0.000 0.260 284 S C 0.491 175.083 174.600 -0.014 0.000 1.353 284 S CA 0.319 58.452 58.200 -0.113 0.000 0.995 284 S CB 0.202 63.295 63.200 -0.178 0.000 0.912 284 S HN 1.364 nan 8.310 nan 0.000 0.568 285 T N -1.106 113.470 114.554 0.037 0.000 2.919 285 T HA 0.636 4.986 4.350 0.000 0.000 0.282 285 T C -0.183 174.527 174.700 0.015 0.000 1.020 285 T CA -1.169 60.958 62.100 0.045 0.000 0.994 285 T CB 0.303 69.219 68.868 0.079 0.000 1.180 285 T HN 0.575 nan 8.240 nan 0.000 0.566 286 L N 1.744 122.941 121.223 -0.043 0.000 2.292 286 L HA 0.588 4.928 4.340 0.000 0.000 0.284 286 L C -0.257 176.652 176.870 0.065 0.000 1.065 286 L CA -0.677 54.109 54.840 -0.090 0.000 0.806 286 L CB 0.588 42.404 42.059 -0.406 0.000 1.175 286 L HN 0.741 nan 8.230 nan 0.000 0.431 287 N N 0.790 119.535 118.700 0.074 0.000 2.934 287 N HA 0.499 5.239 4.740 0.000 0.000 0.253 287 N C -1.874 173.681 175.510 0.076 0.000 1.466 287 N CA -0.891 52.220 53.050 0.101 0.000 0.858 287 N CB 1.615 40.146 38.487 0.073 0.000 1.459 287 N HN 0.389 nan 8.380 nan 0.000 0.532 288 D N -0.533 119.904 120.400 0.061 0.000 2.498 288 D HA 0.755 5.396 4.640 0.000 0.000 0.247 288 D C -0.309 176.008 176.300 0.027 0.000 1.070 288 D CA -0.229 53.793 54.000 0.037 0.000 0.842 288 D CB 1.841 42.657 40.800 0.027 0.000 1.361 288 D HN 0.673 nan 8.370 nan 0.000 0.484 289 G N -0.556 108.257 108.800 0.021 0.000 2.338 289 G HA2 0.631 4.591 3.960 0.000 0.000 0.295 289 G HA3 0.631 4.591 3.960 0.000 0.000 0.295 289 G C -1.957 172.957 174.900 0.023 0.000 1.461 289 G CA -0.322 44.793 45.100 0.024 0.000 0.817 289 G HN 0.594 nan 8.290 nan 0.000 0.556 290 A N -1.040 121.796 122.820 0.028 0.000 2.539 290 A HA 1.105 5.425 4.320 0.000 0.000 0.296 290 A C -0.268 177.339 177.584 0.038 0.000 1.073 290 A CA 0.196 52.250 52.037 0.029 0.000 0.700 290 A CB 1.641 20.656 19.000 0.025 0.000 1.296 290 A HN 2.553 nan 8.150 nan 0.000 0.405 291 A N 0.006 122.850 122.820 0.041 0.000 2.475 291 A HA 1.004 5.324 4.320 0.000 0.000 0.301 291 A C -0.473 177.138 177.584 0.046 0.000 1.059 291 A CA -0.019 52.047 52.037 0.050 0.000 0.710 291 A CB 1.551 20.587 19.000 0.059 0.000 1.288 291 A HN 2.619 nan 8.150 nan 0.000 0.408 292 A N 0.904 123.753 122.820 0.049 0.000 2.547 292 A HA 0.724 5.044 4.320 0.000 0.000 0.297 292 A C -1.829 175.780 177.584 0.042 0.000 1.056 292 A CA -0.341 51.720 52.037 0.039 0.000 0.688 292 A CB 0.976 19.995 19.000 0.032 0.000 1.282 292 A HN 0.913 nan 8.150 nan 0.000 0.400 293 L N 1.387 122.626 121.223 0.027 0.000 2.362 293 L HA 0.621 4.961 4.340 0.000 0.000 0.271 293 L C -0.225 176.646 176.870 0.001 0.000 1.002 293 L CA -0.613 54.239 54.840 0.018 0.000 0.818 293 L CB 2.021 44.086 42.059 0.010 0.000 1.298 293 L HN 0.447 nan 8.230 nan 0.000 0.420 294 V N 4.269 124.182 119.914 -0.001 0.000 2.406 294 V HA 0.433 4.553 4.120 0.000 0.000 0.272 294 V C 0.009 176.090 176.094 -0.021 0.000 1.043 294 V CA -0.397 61.895 62.300 -0.013 0.000 0.915 294 V CB 1.158 32.977 31.823 -0.008 0.000 0.988 294 V HN 0.470 nan 8.190 nan 0.000 0.466 295 L N 6.281 127.486 121.223 -0.031 0.000 2.334 295 L HA 0.733 5.073 4.340 0.000 0.000 0.276 295 L C -0.273 176.579 176.870 -0.030 0.000 1.014 295 L CA -0.412 54.409 54.840 -0.031 0.000 0.815 295 L CB 1.920 43.955 42.059 -0.040 0.000 1.268 295 L HN 0.509 nan 8.230 nan 0.000 0.428 296 M N 0.711 120.298 119.600 -0.022 0.000 2.575 296 M HA 0.352 4.832 4.480 0.000 0.000 0.284 296 M C -0.276 176.017 176.300 -0.012 0.000 1.253 296 M CA -0.741 54.547 55.300 -0.019 0.000 0.861 296 M CB 2.742 35.332 32.600 -0.017 0.000 1.733 296 M HN 0.657 nan 8.290 nan 0.000 0.462 297 T N -0.741 113.806 114.554 -0.010 0.000 2.856 297 T HA 0.365 4.715 4.350 0.000 0.000 0.306 297 T C 1.150 175.846 174.700 -0.007 0.000 1.062 297 T CA -0.002 62.095 62.100 -0.006 0.000 1.083 297 T CB 0.984 69.848 68.868 -0.006 0.000 0.984 297 T HN 0.738 nan 8.240 nan 0.000 0.542 298 A N 1.519 124.336 122.820 -0.006 0.000 1.948 298 A HA -0.132 4.188 4.320 0.000 0.000 0.220 298 A C 2.071 179.650 177.584 -0.009 0.000 1.177 298 A CA 1.799 53.831 52.037 -0.008 0.000 0.636 298 A CB -0.925 18.071 19.000 -0.008 0.000 0.815 298 A HN 0.917 nan 8.150 nan 0.000 0.449 299 D N -0.102 120.293 120.400 -0.007 0.000 2.117 299 D HA -0.036 4.604 4.640 0.000 0.000 0.197 299 D C 2.265 178.561 176.300 -0.007 0.000 0.987 299 D CA 1.504 55.500 54.000 -0.006 0.000 0.829 299 D CB -0.426 40.371 40.800 -0.005 0.000 0.961 299 D HN 0.434 nan 8.370 nan 0.000 0.460 300 A N 1.117 123.932 122.820 -0.007 0.000 1.898 300 A HA -0.024 4.297 4.320 0.000 0.000 0.216 300 A C 2.332 179.910 177.584 -0.009 0.000 1.181 300 A CA 2.116 54.148 52.037 -0.008 0.000 0.620 300 A CB -0.718 18.276 19.000 -0.009 0.000 0.819 300 A HN 0.223 nan 8.150 nan 0.000 0.442 301 A N 0.006 122.820 122.820 -0.011 0.000 1.908 301 A HA -0.216 4.104 4.320 0.000 0.000 0.218 301 A C 2.085 179.662 177.584 -0.011 0.000 1.181 301 A CA 2.519 54.549 52.037 -0.012 0.000 0.627 301 A CB -0.439 18.552 19.000 -0.015 0.000 0.818 301 A HN 0.466 nan 8.150 nan 0.000 0.445 302 K N 0.138 120.532 120.400 -0.010 0.000 2.026 302 K HA -0.130 4.191 4.320 0.000 0.000 0.208 302 K C 2.197 178.793 176.600 -0.008 0.000 1.048 302 K CA 1.828 58.109 56.287 -0.010 0.000 0.929 302 K CB -0.387 32.108 32.500 -0.009 0.000 0.713 302 K HN 0.446 nan 8.250 nan 0.000 0.439 303 R N 0.002 120.498 120.500 -0.007 0.000 2.091 303 R HA -0.074 4.266 4.340 0.000 0.000 0.238 303 R C 1.743 178.040 176.300 -0.006 0.000 1.136 303 R CA 1.724 57.821 56.100 -0.006 0.000 0.959 303 R CB -0.251 30.046 30.300 -0.005 0.000 0.856 303 R HN 0.280 nan 8.270 nan 0.000 0.437 304 L N 0.897 122.116 121.223 -0.006 0.000 2.592 304 L HA 0.084 4.424 4.340 0.000 0.000 0.227 304 L C -0.021 176.845 176.870 -0.007 0.000 1.127 304 L CA -0.044 54.792 54.840 -0.006 0.000 0.884 304 L CB -0.040 42.015 42.059 -0.007 0.000 1.065 304 L HN 0.306 nan 8.230 nan 0.000 0.457 305 N N 0.774 119.469 118.700 -0.008 0.000 2.727 305 N HA -0.142 4.598 4.740 0.000 0.000 0.249 305 N C -0.159 175.346 175.510 -0.009 0.000 1.048 305 N CA 0.961 54.007 53.050 -0.008 0.000 0.714 305 N CB -1.317 37.166 38.487 -0.007 0.000 0.959 305 N HN 0.279 nan 8.380 nan 0.000 0.544 306 V N -2.839 117.069 119.914 -0.010 0.000 2.997 306 V HA 0.623 4.743 4.120 0.000 0.000 0.311 306 V C 0.905 176.990 176.094 -0.016 0.000 1.066 306 V CA -0.418 61.875 62.300 -0.012 0.000 1.039 306 V CB 1.941 33.757 31.823 -0.012 0.000 1.081 306 V HN 0.138 nan 8.190 nan 0.000 0.467 307 T N 4.274 118.817 114.554 -0.017 0.000 2.832 307 T HA 0.474 4.824 4.350 0.000 0.000 0.313 307 T C -2.443 172.238 174.700 -0.031 0.000 1.035 307 T CA -0.628 61.458 62.100 -0.023 0.000 0.950 307 T CB 0.548 69.403 68.868 -0.022 0.000 0.984 307 T HN 0.772 nan 8.240 nan 0.000 0.486 308 P HA 0.262 nan 4.420 nan 0.000 0.271 308 P C 0.573 177.837 177.300 -0.059 0.000 1.218 308 P CA -0.437 62.637 63.100 -0.043 0.000 0.780 308 P CB 0.934 32.612 31.700 -0.038 0.000 0.901 309 L N 0.533 121.709 121.223 -0.077 0.000 2.202 309 L HA 0.268 4.609 4.340 0.000 0.000 0.205 309 L C 1.047 177.852 176.870 -0.109 0.000 1.083 309 L CA 0.842 55.617 54.840 -0.110 0.000 0.790 309 L CB -0.212 41.746 42.059 -0.168 0.000 0.942 309 L HN 0.438 nan 8.230 nan 0.000 0.452 310 A N 0.036 122.801 122.820 -0.091 0.000 2.594 310 A HA 0.619 4.940 4.320 0.000 0.000 0.295 310 A C -1.011 176.542 177.584 -0.052 0.000 1.071 310 A CA -0.741 51.247 52.037 -0.082 0.000 0.685 310 A CB 1.223 20.169 19.000 -0.090 0.000 1.285 310 A HN 0.200 nan 8.150 nan 0.000 0.405 311 R N 1.039 121.514 120.500 -0.042 0.000 2.486 311 R HA 0.755 5.095 4.340 0.000 0.000 0.286 311 R C -1.118 175.194 176.300 0.020 0.000 0.999 311 R CA -0.547 55.546 56.100 -0.011 0.000 0.993 311 R CB 0.895 31.189 30.300 -0.010 0.000 1.084 311 R HN 0.512 nan 8.270 nan 0.000 0.487 312 I N 3.785 124.385 120.570 0.049 0.000 2.337 312 I HA 0.023 4.193 4.170 0.000 0.000 0.291 312 I C 0.907 177.085 176.117 0.101 0.000 1.046 312 I CA -0.425 60.935 61.300 0.100 0.000 1.324 312 I CB 1.696 39.786 38.000 0.150 0.000 1.409 312 I HN 0.599 nan 8.210 nan 0.000 0.494 313 V N 6.014 125.985 119.914 0.094 0.000 2.426 313 V HA 0.259 4.379 4.120 0.000 0.000 0.242 313 V C 0.785 176.871 176.094 -0.013 0.000 1.036 313 V CA 1.010 63.344 62.300 0.057 0.000 1.044 313 V CB -0.145 31.738 31.823 0.100 0.000 0.688 313 V HN 0.864 nan 8.190 nan 0.000 0.462 314 A N -0.037 122.780 122.820 -0.005 0.000 2.597 314 A HA 0.749 5.070 4.320 0.000 0.000 0.292 314 A C -1.575 176.005 177.584 -0.007 0.000 1.057 314 A CA -0.508 51.433 52.037 -0.160 0.000 0.674 314 A CB 1.210 20.127 19.000 -0.138 0.000 1.278 314 A HN 0.443 nan 8.150 nan 0.000 0.416 315 F N -1.979 117.976 119.950 0.008 0.000 2.686 315 F HA 0.973 5.500 4.527 0.000 0.000 0.311 315 F C -0.256 175.557 175.800 0.022 0.000 1.128 315 F CA -0.688 57.322 58.000 0.017 0.000 0.946 315 F CB 1.392 40.406 39.000 0.023 0.000 1.336 315 F HN 1.605 nan 8.300 nan 0.000 0.457 316 A N 0.492 123.473 122.820 0.268 0.000 2.608 316 A HA 0.638 4.958 4.320 0.000 0.000 0.292 316 A C -2.274 175.406 177.584 0.160 0.000 1.066 316 A CA -0.812 51.324 52.037 0.165 0.000 0.676 316 A CB 1.626 20.679 19.000 0.088 0.000 1.277 316 A HN 0.760 nan 8.150 nan 0.000 0.413 317 D N 0.475 120.952 120.400 0.128 0.000 2.362 317 D HA 0.662 5.302 4.640 0.000 0.000 0.247 317 D C -0.202 176.154 176.300 0.093 0.000 1.050 317 D CA 0.147 54.211 54.000 0.106 0.000 0.839 317 D CB 2.209 43.063 40.800 0.089 0.000 1.283 317 D HN 0.864 nan 8.370 nan 0.000 0.477 318 A N 0.669 123.550 122.820 0.103 0.000 2.423 318 A HA 0.901 5.221 4.320 0.000 0.000 0.304 318 A C -1.266 176.369 177.584 0.086 0.000 1.104 318 A CA -0.588 51.508 52.037 0.098 0.000 0.757 318 A CB 1.982 21.078 19.000 0.161 0.000 1.313 318 A HN 0.592 nan 8.150 nan 0.000 0.423 319 A N -0.145 122.705 122.820 0.049 0.000 2.549 319 A HA 0.822 5.142 4.320 0.000 0.000 0.297 319 A C -0.485 177.099 177.584 -0.000 0.000 1.061 319 A CA 0.058 52.120 52.037 0.042 0.000 0.690 319 A CB 1.157 20.171 19.000 0.024 0.000 1.287 319 A HN 2.346 nan 8.150 nan 0.000 0.402 320 V N -1.446 118.479 119.914 0.019 0.000 3.156 320 V HA 0.839 4.959 4.120 0.000 0.000 0.310 320 V C -0.094 175.993 176.094 -0.011 0.000 1.234 320 V CA -0.917 61.373 62.300 -0.017 0.000 1.065 320 V CB 1.145 32.979 31.823 0.019 0.000 1.088 320 V HN 1.037 nan 8.190 nan 0.000 0.451 321 E N 1.983 122.166 120.200 -0.029 0.000 2.652 321 E HA 0.121 4.471 4.350 0.000 0.000 0.255 321 E C -1.898 174.708 176.600 0.010 0.000 0.952 321 E CA -0.668 55.711 56.400 -0.035 0.000 0.947 321 E CB 0.904 30.584 29.700 -0.034 0.000 0.912 321 E HN 0.540 nan 8.360 nan 0.000 0.489 322 P HA -0.236 nan 4.420 nan 0.000 0.217 322 P C 1.309 178.722 177.300 0.189 0.000 1.158 322 P CA 1.286 64.458 63.100 0.119 0.000 0.887 322 P CB -0.005 31.782 31.700 0.144 0.000 0.792 323 I N -0.896 119.740 120.570 0.109 0.000 2.567 323 I HA -0.175 3.995 4.170 0.000 0.000 0.257 323 I C 0.533 176.608 176.117 -0.070 0.000 1.184 323 I CA 1.504 62.838 61.300 0.056 0.000 1.451 323 I CB -0.095 37.915 38.000 0.016 0.000 1.089 323 I HN -0.125 nan 8.210 nan 0.000 0.441 324 D N 0.453 120.829 120.400 -0.041 0.000 2.336 324 D HA -0.026 4.614 4.640 0.000 0.000 0.228 324 D C 1.668 177.917 176.300 -0.086 0.000 1.120 324 D CA 0.035 53.974 54.000 -0.101 0.000 0.839 324 D CB -0.100 40.684 40.800 -0.027 0.000 0.932 324 D HN 0.436 nan 8.370 nan 0.000 0.509 325 F N 1.148 121.119 119.950 0.036 0.000 2.184 325 F HA -0.087 4.440 4.527 0.000 0.000 0.301 325 F C -1.091 174.742 175.800 0.055 0.000 1.076 325 F CA 0.588 58.621 58.000 0.054 0.000 1.295 325 F CB -2.094 36.944 39.000 0.063 0.000 1.026 325 F HN -0.031 nan 8.300 nan 0.000 0.494 326 P HA -0.176 nan 4.420 nan 0.000 0.218 326 P C 1.780 179.052 177.300 -0.047 0.000 1.146 326 P CA 2.184 65.158 63.100 -0.211 0.000 0.813 326 P CB -0.382 31.091 31.700 -0.378 0.000 0.778 327 I N -5.661 114.889 120.570 -0.033 0.000 3.860 327 I HA 0.279 4.449 4.170 0.000 0.000 0.319 327 I C 1.856 178.026 176.117 0.088 0.000 1.279 327 I CA 0.313 61.611 61.300 -0.003 0.000 1.220 327 I CB -0.581 37.422 38.000 0.005 0.000 1.027 327 I HN -0.243 nan 8.210 nan 0.000 0.428 328 A N 2.666 125.593 122.820 0.179 0.000 1.917 328 A HA -0.067 4.253 4.320 0.000 0.000 0.219 328 A C 0.119 177.813 177.584 0.182 0.000 1.182 328 A CA 1.835 54.024 52.037 0.252 0.000 0.633 328 A CB -1.941 17.190 19.000 0.218 0.000 0.819 328 A HN 0.411 nan 8.150 nan 0.000 0.448 329 P HA -0.070 nan 4.420 nan 0.000 0.222 329 P C 1.459 178.777 177.300 0.030 0.000 1.147 329 P CA 0.885 64.040 63.100 0.091 0.000 0.790 329 P CB -0.054 31.698 31.700 0.086 0.000 0.780 330 V N -1.551 118.304 119.914 -0.098 0.000 2.307 330 V HA -0.257 3.863 4.120 0.000 0.000 0.245 330 V C 2.003 177.932 176.094 -0.276 0.000 1.045 330 V CA 1.855 63.999 62.300 -0.259 0.000 1.024 330 V CB -1.398 30.128 31.823 -0.494 0.000 0.651 330 V HN 0.066 nan 8.190 nan 0.000 0.449 331 Y N 0.674 121.001 120.300 0.045 0.000 2.242 331 Y HA -0.041 4.509 4.550 0.000 0.000 0.291 331 Y C 2.524 178.458 175.900 0.056 0.000 1.137 331 Y CA 1.038 59.164 58.100 0.043 0.000 1.181 331 Y CB -1.123 37.356 38.460 0.031 0.000 0.989 331 Y HN 0.172 nan 8.280 nan 0.000 0.527 332 A N 0.299 123.233 122.820 0.190 0.000 1.877 332 A HA -0.122 4.198 4.320 0.000 0.000 0.216 332 A C 2.482 180.140 177.584 0.123 0.000 1.186 332 A CA 1.907 54.032 52.037 0.148 0.000 0.620 332 A CB -1.273 17.810 19.000 0.139 0.000 0.822 332 A HN 0.394 nan 8.150 nan 0.000 0.443 333 A N -0.572 122.324 122.820 0.127 0.000 1.902 333 A HA -0.093 4.227 4.320 0.000 0.000 0.217 333 A C 2.448 180.105 177.584 0.122 0.000 1.181 333 A CA 2.145 54.273 52.037 0.152 0.000 0.623 333 A CB -0.938 18.224 19.000 0.271 0.000 0.818 333 A HN 0.452 nan 8.150 nan 0.000 0.443 334 S N -0.441 115.320 115.700 0.103 0.000 2.368 334 S HA -0.184 4.287 4.470 0.000 0.000 0.225 334 S C 2.003 176.645 174.600 0.071 0.000 1.030 334 S CA 1.840 60.091 58.200 0.084 0.000 0.999 334 S CB -0.429 62.816 63.200 0.075 0.000 0.844 334 S HN 0.584 nan 8.310 nan 0.000 0.459 335 M N 0.965 120.614 119.600 0.082 0.000 2.080 335 M HA -0.128 4.352 4.480 0.000 0.000 0.260 335 M C 2.347 178.660 176.300 0.021 0.000 1.068 335 M CA 1.531 56.864 55.300 0.055 0.000 1.109 335 M CB -0.796 31.844 32.600 0.066 0.000 1.342 335 M HN 0.407 nan 8.290 nan 0.000 0.405 336 V N -1.335 118.593 119.914 0.023 0.000 2.307 336 V HA -0.196 3.925 4.120 0.000 0.000 0.245 336 V C 2.082 178.150 176.094 -0.045 0.000 1.045 336 V CA 1.528 63.820 62.300 -0.014 0.000 1.024 336 V CB -1.135 30.688 31.823 -0.001 0.000 0.651 336 V HN 0.459 nan 8.190 nan 0.000 0.449 337 L N 0.036 121.240 121.223 -0.033 0.000 2.012 337 L HA -0.196 4.145 4.340 0.000 0.000 0.210 337 L C 2.954 179.796 176.870 -0.048 0.000 1.073 337 L CA 2.536 57.343 54.840 -0.055 0.000 0.748 337 L CB -0.769 41.285 42.059 -0.009 0.000 0.891 337 L HN 0.361 nan 8.230 nan 0.000 0.431 338 K N 0.024 120.412 120.400 -0.019 0.000 2.148 338 K HA -0.240 4.080 4.320 0.000 0.000 0.204 338 K C 1.729 178.309 176.600 -0.034 0.000 1.050 338 K CA 1.809 58.085 56.287 -0.018 0.000 0.942 338 K CB -0.060 32.441 32.500 0.002 0.000 0.724 338 K HN 0.203 nan 8.250 nan 0.000 0.446 339 D N 0.069 120.444 120.400 -0.042 0.000 2.144 339 D HA -0.129 4.511 4.640 0.000 0.000 0.199 339 D C 1.516 177.777 176.300 -0.066 0.000 0.984 339 D CA 1.423 55.390 54.000 -0.055 0.000 0.834 339 D CB 0.299 41.056 40.800 -0.071 0.000 0.955 339 D HN 0.139 nan 8.370 nan 0.000 0.465 340 V N -3.959 115.908 119.914 -0.079 0.000 3.483 340 V HA 0.521 4.641 4.120 0.000 0.000 0.301 340 V C 1.393 177.433 176.094 -0.090 0.000 1.389 340 V CA 0.276 62.523 62.300 -0.088 0.000 1.101 340 V CB -0.137 31.619 31.823 -0.112 0.000 0.971 340 V HN 0.217 nan 8.190 nan 0.000 0.434 341 G N 1.011 109.766 108.800 -0.076 0.000 2.160 341 G HA2 -0.238 3.722 3.960 0.000 0.000 0.251 341 G HA3 -0.238 3.722 3.960 0.000 0.000 0.251 341 G C -0.124 174.725 174.900 -0.085 0.000 1.008 341 G CA 0.680 45.741 45.100 -0.065 0.000 0.724 341 G HN 0.585 nan 8.290 nan 0.000 0.514 342 L N -0.370 120.778 121.223 -0.124 0.000 2.360 342 L HA 0.561 4.901 4.340 0.000 0.000 0.271 342 L C 0.828 177.645 176.870 -0.088 0.000 1.057 342 L CA -0.855 53.891 54.840 -0.156 0.000 0.803 342 L CB 1.134 43.011 42.059 -0.304 0.000 1.207 342 L HN 0.027 nan 8.230 nan 0.000 0.445 343 K N 1.127 121.491 120.400 -0.059 0.000 2.139 343 K HA 0.237 4.557 4.320 0.000 0.000 0.243 343 K C 0.599 177.220 176.600 0.035 0.000 0.983 343 K CA -0.829 55.456 56.287 -0.002 0.000 0.890 343 K CB 1.837 34.343 32.500 0.009 0.000 1.090 343 K HN 0.492 nan 8.250 nan 0.000 0.445 344 K N 0.473 120.940 120.400 0.112 0.000 2.152 344 K HA -0.203 4.117 4.320 0.000 0.000 0.206 344 K C 0.839 177.590 176.600 0.252 0.000 1.048 344 K CA 1.760 58.208 56.287 0.268 0.000 0.933 344 K CB 0.002 32.669 32.500 0.278 0.000 0.721 344 K HN 0.414 nan 8.250 nan 0.000 0.447 345 E N 1.426 121.709 120.200 0.139 0.000 2.265 345 E HA -0.132 4.218 4.350 0.000 0.000 0.196 345 E C 1.299 177.956 176.600 0.095 0.000 0.996 345 E CA 1.271 57.742 56.400 0.118 0.000 0.832 345 E CB -0.082 29.661 29.700 0.071 0.000 0.756 345 E HN 0.408 nan 8.360 nan 0.000 0.491 346 D N -0.035 120.395 120.400 0.050 0.000 2.348 346 D HA -0.063 4.578 4.640 0.000 0.000 0.216 346 D C 0.171 176.489 176.300 0.030 0.000 0.970 346 D CA 0.461 54.474 54.000 0.021 0.000 0.889 346 D CB 0.165 40.919 40.800 -0.077 0.000 0.912 346 D HN 0.145 nan 8.370 nan 0.000 0.524 347 I N 1.262 121.827 120.570 -0.008 0.000 2.352 347 I HA 0.108 4.279 4.170 0.000 0.000 0.290 347 I C 1.439 177.546 176.117 -0.016 0.000 1.036 347 I CA -0.458 60.763 61.300 -0.133 0.000 1.336 347 I CB 0.915 38.568 38.000 -0.578 0.000 1.407 347 I HN -0.187 nan 8.210 nan 0.000 0.497 348 A N 7.314 130.129 122.820 -0.007 0.000 1.930 348 A HA 0.153 4.473 4.320 0.000 0.000 0.215 348 A C 1.008 178.622 177.584 0.049 0.000 1.176 348 A CA 0.892 52.949 52.037 0.033 0.000 0.632 348 A CB 0.195 19.202 19.000 0.012 0.000 0.819 348 A HN 0.682 nan 8.150 nan 0.000 0.445 349 M N -1.358 118.227 119.600 -0.025 0.000 2.324 349 M HA 0.369 4.850 4.480 0.000 0.000 0.288 349 M C -2.204 174.079 176.300 -0.028 0.000 1.097 349 M CA -0.189 55.140 55.300 0.049 0.000 0.928 349 M CB 2.171 34.786 32.600 0.025 0.000 1.648 349 M HN 0.381 nan 8.290 nan 0.000 0.460 350 W N 2.344 123.678 121.300 0.057 0.000 2.478 350 W HA 0.439 5.099 4.660 0.000 0.000 0.318 350 W C -0.090 176.472 176.519 0.072 0.000 1.062 350 W CA -0.327 57.052 57.345 0.057 0.000 1.210 350 W CB 1.115 30.602 29.460 0.044 0.000 1.325 350 W HN 0.318 nan 8.180 nan 0.000 0.496 351 E N 2.992 123.353 120.200 0.269 0.000 2.149 351 E HA 0.296 4.646 4.350 0.000 0.000 0.255 351 E C -1.158 175.560 176.600 0.197 0.000 0.888 351 E CA -0.593 55.933 56.400 0.209 0.000 0.742 351 E CB 1.696 31.494 29.700 0.164 0.000 1.164 351 E HN 0.151 nan 8.360 nan 0.000 0.422 352 V N 3.697 123.718 119.914 0.179 0.000 2.311 352 V HA 0.133 4.253 4.120 0.000 0.000 0.275 352 V C 0.408 176.543 176.094 0.068 0.000 1.022 352 V CA -1.030 61.345 62.300 0.126 0.000 0.830 352 V CB 1.048 32.923 31.823 0.087 0.000 1.012 352 V HN 0.481 nan 8.190 nan 0.000 0.452 353 N N 3.790 122.517 118.700 0.046 0.000 2.357 353 N HA -0.051 4.689 4.740 0.000 0.000 0.257 353 N C 0.507 175.981 175.510 -0.060 0.000 1.250 353 N CA 0.420 53.458 53.050 -0.020 0.000 0.862 353 N CB 0.505 38.958 38.487 -0.055 0.000 1.066 353 N HN 0.686 nan 8.380 nan 0.000 0.468 354 E N 2.910 123.057 120.200 -0.087 0.000 2.346 354 E HA 0.096 4.447 4.350 0.000 0.000 0.317 354 E C 0.733 177.218 176.600 -0.191 0.000 1.404 354 E CA -0.339 56.017 56.400 -0.073 0.000 1.534 354 E CB -0.080 29.631 29.700 0.018 0.000 1.309 354 E HN 0.660 nan 8.360 nan 0.000 0.499 355 A N 1.674 124.371 122.820 -0.206 0.000 1.908 355 A HA -0.115 4.205 4.320 0.000 0.000 0.218 355 A C 0.436 177.658 177.584 -0.604 0.000 1.181 355 A CA 1.294 53.124 52.037 -0.344 0.000 0.627 355 A CB -0.010 18.983 19.000 -0.012 0.000 0.818 355 A HN 0.356 nan 8.150 nan 0.000 0.445 356 F N -3.615 116.354 119.950 0.033 0.000 2.626 356 F HA 0.423 4.950 4.527 0.000 0.000 0.311 356 F C 1.351 177.140 175.800 -0.019 0.000 1.088 356 F CA -0.373 57.652 58.000 0.041 0.000 0.949 356 F CB 1.437 40.464 39.000 0.045 0.000 1.322 356 F HN -0.126 nan 8.300 nan 0.000 0.461 357 S N 1.044 116.861 115.700 0.194 0.000 2.374 357 S HA -0.163 4.307 4.470 0.000 0.000 0.227 357 S C 2.088 176.620 174.600 -0.113 0.000 1.037 357 S CA 1.189 59.408 58.200 0.032 0.000 1.024 357 S CB -0.260 63.070 63.200 0.216 0.000 0.861 357 S HN 0.638 nan 8.310 nan 0.000 0.456 358 L N 2.157 123.396 121.223 0.026 0.000 2.043 358 L HA -0.133 4.207 4.340 0.000 0.000 0.212 358 L C 2.118 178.938 176.870 -0.084 0.000 1.075 358 L CA 1.943 56.758 54.840 -0.041 0.000 0.752 358 L CB -1.185 40.846 42.059 -0.047 0.000 0.891 358 L HN 0.217 nan 8.230 nan 0.000 0.432 359 V N -0.213 119.693 119.914 -0.013 0.000 2.295 359 V HA -0.264 3.856 4.120 0.000 0.000 0.246 359 V C 2.775 178.798 176.094 -0.118 0.000 1.049 359 V CA 1.631 63.915 62.300 -0.027 0.000 1.024 359 V CB -0.536 31.350 31.823 0.104 0.000 0.648 359 V HN 0.353 nan 8.190 nan 0.000 0.447 360 V N -0.188 119.592 119.914 -0.224 0.000 2.295 360 V HA -0.244 3.876 4.120 0.000 0.000 0.246 360 V C 2.320 178.225 176.094 -0.316 0.000 1.049 360 V CA 1.874 63.981 62.300 -0.320 0.000 1.024 360 V CB -0.675 30.783 31.823 -0.608 0.000 0.648 360 V HN 0.431 nan 8.190 nan 0.000 0.447 361 L N 0.351 121.363 121.223 -0.351 0.000 2.042 361 L HA -0.186 4.154 4.340 0.000 0.000 0.210 361 L C 2.790 179.565 176.870 -0.158 0.000 1.076 361 L CA 1.640 56.349 54.840 -0.219 0.000 0.749 361 L CB -0.885 41.076 42.059 -0.163 0.000 0.893 361 L HN 0.373 nan 8.230 nan 0.000 0.432 362 A N 0.075 122.806 122.820 -0.148 0.000 1.902 362 A HA -0.223 4.097 4.320 0.000 0.000 0.217 362 A C 2.114 179.612 177.584 -0.143 0.000 1.181 362 A CA 1.901 53.860 52.037 -0.130 0.000 0.623 362 A CB -0.678 18.249 19.000 -0.123 0.000 0.818 362 A HN 0.479 nan 8.150 nan 0.000 0.443 363 N N -0.235 118.373 118.700 -0.154 0.000 2.084 363 N HA -0.110 4.631 4.740 0.000 0.000 0.190 363 N C 1.778 177.158 175.510 -0.218 0.000 1.030 363 N CA 1.675 54.620 53.050 -0.174 0.000 0.849 363 N CB -0.273 38.126 38.487 -0.147 0.000 1.012 363 N HN 0.521 nan 8.380 nan 0.000 0.423 364 I N 1.398 121.840 120.570 -0.212 0.000 2.286 364 I HA -0.252 3.918 4.170 0.000 0.000 0.248 364 I C 2.545 178.556 176.117 -0.177 0.000 1.115 364 I CA 1.072 62.239 61.300 -0.221 0.000 1.392 364 I CB -0.135 37.765 38.000 -0.167 0.000 1.065 364 I HN 0.106 nan 8.210 nan 0.000 0.418 365 K N 0.895 121.209 120.400 -0.143 0.000 2.057 365 K HA -0.145 4.176 4.320 0.000 0.000 0.207 365 K C 2.205 178.735 176.600 -0.117 0.000 1.049 365 K CA 1.464 57.683 56.287 -0.112 0.000 0.931 365 K CB 0.018 32.461 32.500 -0.095 0.000 0.714 365 K HN 0.191 nan 8.250 nan 0.000 0.440 366 M N 0.134 119.651 119.600 -0.138 0.000 2.193 366 M HA -0.072 4.408 4.480 0.000 0.000 0.265 366 M C 1.939 178.148 176.300 -0.151 0.000 1.071 366 M CA 1.218 56.433 55.300 -0.141 0.000 1.140 366 M CB 0.023 32.520 32.600 -0.173 0.000 1.369 366 M HN 0.133 nan 8.290 nan 0.000 0.423 367 L N -0.185 120.923 121.223 -0.192 0.000 2.341 367 L HA -0.023 4.317 4.340 0.000 0.000 0.214 367 L C 0.120 176.886 176.870 -0.173 0.000 1.115 367 L CA 0.317 55.035 54.840 -0.203 0.000 0.820 367 L CB -0.294 41.570 42.059 -0.325 0.000 0.944 367 L HN 0.333 nan 8.230 nan 0.000 0.452 368 E N 1.130 121.231 120.200 -0.166 0.000 2.271 368 E HA -0.221 4.129 4.350 0.000 0.000 0.223 368 E C -0.287 176.226 176.600 -0.145 0.000 1.223 368 E CA 0.313 56.636 56.400 -0.128 0.000 0.704 368 E CB -1.706 27.945 29.700 -0.081 0.000 1.194 368 E HN 0.600 nan 8.360 nan 0.000 0.375 369 I N -2.932 117.500 120.570 -0.231 0.000 2.822 369 I HA 0.478 4.648 4.170 0.000 0.000 0.312 369 I C 0.441 176.450 176.117 -0.180 0.000 1.011 369 I CA -1.103 60.040 61.300 -0.262 0.000 1.105 369 I CB 1.219 38.851 38.000 -0.613 0.000 1.291 369 I HN -0.213 nan 8.210 nan 0.000 0.474 370 D N 4.439 124.776 120.400 -0.105 0.000 2.358 370 D HA 0.191 4.831 4.640 0.000 0.000 0.258 370 D C -1.718 174.556 176.300 -0.043 0.000 1.223 370 D CA -2.108 51.867 54.000 -0.041 0.000 0.886 370 D CB 1.384 42.195 40.800 0.019 0.000 1.120 370 D HN 0.305 nan 8.370 nan 0.000 0.482 371 P HA -0.149 nan 4.420 nan 0.000 0.219 371 P C 1.016 178.342 177.300 0.042 0.000 1.146 371 P CA 0.905 64.010 63.100 0.008 0.000 0.808 371 P CB 0.258 31.973 31.700 0.026 0.000 0.779 372 Q N -0.555 119.268 119.800 0.038 0.000 2.500 372 Q HA -0.053 4.287 4.340 0.000 0.000 0.213 372 Q C 1.249 177.295 176.000 0.076 0.000 0.974 372 Q CA 1.061 56.893 55.803 0.048 0.000 0.918 372 Q CB -0.286 28.475 28.738 0.037 0.000 0.980 372 Q HN 0.420 nan 8.270 nan 0.000 0.505 373 K N -0.191 120.272 120.400 0.104 0.000 2.387 373 K HA 0.222 4.542 4.320 0.000 0.000 0.203 373 K C -0.391 176.355 176.600 0.243 0.000 1.030 373 K CA -0.041 56.355 56.287 0.181 0.000 1.099 373 K CB 1.413 34.069 32.500 0.260 0.000 0.863 373 K HN -0.132 nan 8.250 nan 0.000 0.529 374 V N 2.496 122.512 119.914 0.169 0.000 2.495 374 V HA 0.134 4.254 4.120 0.000 0.000 0.298 374 V C -0.263 175.941 176.094 0.183 0.000 1.031 374 V CA -1.044 61.372 62.300 0.193 0.000 0.871 374 V CB 1.440 33.319 31.823 0.094 0.000 0.988 374 V HN 0.416 nan 8.190 nan 0.000 0.432 375 N N 2.831 121.650 118.700 0.198 0.000 2.699 375 N HA -0.230 4.511 4.740 0.000 0.000 0.256 375 N C 1.023 176.600 175.510 0.113 0.000 0.993 375 N CA 1.209 54.355 53.050 0.161 0.000 0.759 375 N CB -0.738 37.861 38.487 0.187 0.000 0.906 375 N HN 0.917 nan 8.380 nan 0.000 0.541 376 I N -3.505 117.140 120.570 0.125 0.000 2.454 376 I HA -0.131 4.039 4.170 0.000 0.000 0.254 376 I C 0.795 176.947 176.117 0.057 0.000 1.156 376 I CA 1.440 62.792 61.300 0.086 0.000 1.433 376 I CB -0.047 38.007 38.000 0.090 0.000 1.082 376 I HN 0.005 nan 8.210 nan 0.000 0.432 377 N N 1.725 120.466 118.700 0.070 0.000 2.321 377 N HA 0.327 5.067 4.740 0.000 0.000 0.242 377 N C 0.553 176.071 175.510 0.013 0.000 1.141 377 N CA 0.830 53.894 53.050 0.024 0.000 0.864 377 N CB 0.965 39.461 38.487 0.015 0.000 1.100 377 N HN 0.667 nan 8.380 nan 0.000 0.510 378 G N -0.745 108.055 108.800 0.001 0.000 2.660 378 G HA2 0.188 4.148 3.960 0.000 0.000 0.247 378 G HA3 0.188 4.148 3.960 0.000 0.000 0.247 378 G C -0.228 174.659 174.900 -0.023 0.000 1.328 378 G CA -0.534 44.552 45.100 -0.023 0.000 0.884 378 G HN 0.605 nan 8.290 nan 0.000 0.531 379 G N -3.234 105.541 108.800 -0.042 0.000 2.427 379 G HA2 0.722 4.683 3.960 0.000 0.000 0.306 379 G HA3 0.722 4.683 3.960 0.000 0.000 0.306 379 G C 0.892 175.755 174.900 -0.061 0.000 1.280 379 G CA 1.155 46.236 45.100 -0.031 0.000 0.837 379 G HN 2.155 nan 8.290 nan 0.000 0.482 380 A N -0.803 121.973 122.820 -0.072 0.000 2.070 380 A HA 0.171 4.491 4.320 0.000 0.000 0.220 380 A C 2.456 179.983 177.584 -0.096 0.000 1.159 380 A CA 2.461 54.437 52.037 -0.102 0.000 0.656 380 A CB -0.518 18.334 19.000 -0.247 0.000 0.800 380 A HN 1.065 nan 8.150 nan 0.000 0.453 381 V N 0.516 120.374 119.914 -0.093 0.000 2.407 381 V HA -0.209 3.911 4.120 0.000 0.000 0.248 381 V C 2.754 178.686 176.094 -0.271 0.000 1.055 381 V CA 2.395 64.640 62.300 -0.091 0.000 1.049 381 V CB -0.375 31.455 31.823 0.012 0.000 0.662 381 V HN 0.825 nan 8.190 nan 0.000 0.455 382 S N -1.733 113.711 115.700 -0.427 0.000 2.514 382 S HA 0.205 4.675 4.470 0.000 0.000 0.223 382 S C 1.624 176.132 174.600 -0.154 0.000 1.046 382 S CA 0.047 57.819 58.200 -0.712 0.000 0.914 382 S CB -0.027 62.629 63.200 -0.907 0.000 0.807 382 S HN 0.431 nan 8.310 nan 0.000 0.497 383 L N 1.555 122.737 121.223 -0.068 0.000 2.446 383 L HA 0.390 4.731 4.340 0.000 0.000 0.219 383 L C 1.328 178.222 176.870 0.040 0.000 1.116 383 L CA 0.465 55.324 54.840 0.032 0.000 0.844 383 L CB -0.682 41.376 42.059 -0.002 0.000 0.970 383 L HN 0.641 nan 8.230 nan 0.000 0.457 384 G N -0.189 108.625 108.800 0.024 0.000 2.663 384 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 384 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 384 G C -1.000 173.963 174.900 0.104 0.000 1.288 384 G CA -0.655 44.482 45.100 0.062 0.000 0.836 384 G HN 0.302 nan 8.290 nan 0.000 0.584 385 H N 0.890 119.946 119.070 -0.023 0.000 2.538 385 H HA 0.538 5.095 4.556 0.000 0.000 0.239 385 H C -2.616 172.695 175.328 -0.028 0.000 1.401 385 H CA -1.899 54.126 56.048 -0.039 0.000 1.499 385 H CB 1.104 30.819 29.762 -0.079 0.000 1.624 385 H HN 0.392 nan 8.280 nan 0.000 0.524 386 P HA 0.076 nan 4.420 nan 0.000 0.274 386 P C 1.665 178.870 177.300 -0.158 0.000 1.291 386 P CA -0.150 62.907 63.100 -0.071 0.000 0.815 386 P CB 0.122 31.821 31.700 -0.001 0.000 0.897 387 I N 1.119 121.494 120.570 -0.326 0.000 2.208 387 I HA -0.134 4.036 4.170 0.000 0.000 0.245 387 I C 1.839 177.865 176.117 -0.151 0.000 1.097 387 I CA 1.912 62.942 61.300 -0.449 0.000 1.363 387 I CB -1.279 36.436 38.000 -0.475 0.000 1.051 387 I HN 0.238 nan 8.210 nan 0.000 0.413 388 G N 0.748 109.492 108.800 -0.094 0.000 2.598 388 G HA2 -0.081 3.879 3.960 0.000 0.000 0.215 388 G HA3 -0.081 3.879 3.960 0.000 0.000 0.215 388 G C 1.624 176.522 174.900 -0.003 0.000 1.131 388 G CA 0.506 45.583 45.100 -0.038 0.000 0.785 388 G HN 0.437 nan 8.290 nan 0.000 0.539 389 M N 0.298 119.902 119.600 0.006 0.000 2.447 389 M HA 0.096 4.576 4.480 0.000 0.000 0.266 389 M C 2.285 178.622 176.300 0.061 0.000 1.120 389 M CA 0.749 56.069 55.300 0.033 0.000 1.166 389 M CB -0.111 32.507 32.600 0.030 0.000 1.349 389 M HN 0.144 nan 8.290 nan 0.000 0.463 390 S N 1.105 116.865 115.700 0.099 0.000 2.383 390 S HA -0.110 4.361 4.470 0.000 0.000 0.229 390 S C 1.859 176.515 174.600 0.092 0.000 1.030 390 S CA 1.544 59.822 58.200 0.130 0.000 1.002 390 S CB -0.914 62.441 63.200 0.259 0.000 0.829 390 S HN 0.751 nan 8.310 nan 0.000 0.467 391 G N 0.900 109.750 108.800 0.084 0.000 2.448 391 G HA2 0.010 3.970 3.960 0.000 0.000 0.219 391 G HA3 0.010 3.970 3.960 0.000 0.000 0.219 391 G C 1.444 176.377 174.900 0.055 0.000 1.127 391 G CA 0.866 46.004 45.100 0.065 0.000 0.766 391 G HN 0.585 nan 8.290 nan 0.000 0.552 392 A N 0.599 123.451 122.820 0.053 0.000 1.898 392 A HA 0.145 4.465 4.320 0.000 0.000 0.214 392 A C 2.265 179.892 177.584 0.071 0.000 1.183 392 A CA 1.500 53.568 52.037 0.052 0.000 0.622 392 A CB -0.429 18.598 19.000 0.045 0.000 0.824 392 A HN 0.318 nan 8.150 nan 0.000 0.444 393 R N 0.602 121.148 120.500 0.076 0.000 2.096 393 R HA -0.191 4.149 4.340 0.000 0.000 0.240 393 R C 2.051 178.425 176.300 0.123 0.000 1.139 393 R CA 2.273 58.429 56.100 0.092 0.000 0.952 393 R CB -0.620 29.722 30.300 0.070 0.000 0.854 393 R HN 0.708 nan 8.270 nan 0.000 0.436 394 I N -2.169 118.465 120.570 0.107 0.000 2.439 394 I HA -0.086 4.084 4.170 0.000 0.000 0.251 394 I C 1.853 178.052 176.117 0.137 0.000 1.139 394 I CA 0.755 62.135 61.300 0.133 0.000 1.438 394 I CB -0.282 37.780 38.000 0.104 0.000 1.085 394 I HN -0.075 nan 8.210 nan 0.000 0.427 395 V N 2.545 122.517 119.914 0.096 0.000 2.307 395 V HA -0.125 3.995 4.120 0.000 0.000 0.245 395 V C 2.939 179.078 176.094 0.075 0.000 1.045 395 V CA 2.186 64.528 62.300 0.069 0.000 1.024 395 V CB -1.542 30.306 31.823 0.042 0.000 0.651 395 V HN 0.615 nan 8.190 nan 0.000 0.449 396 G N -0.851 108.012 108.800 0.105 0.000 2.440 396 G HA2 -0.367 3.593 3.960 0.000 0.000 0.218 396 G HA3 -0.367 3.593 3.960 0.000 0.000 0.218 396 G C 1.471 176.506 174.900 0.224 0.000 1.154 396 G CA 1.456 46.645 45.100 0.147 0.000 0.767 396 G HN 0.643 nan 8.290 nan 0.000 0.552 397 H N 0.451 119.607 119.070 0.142 0.000 2.357 397 H HA 0.121 4.677 4.556 0.000 0.000 0.301 397 H C 2.554 177.942 175.328 0.100 0.000 1.082 397 H CA 1.249 57.391 56.048 0.156 0.000 1.342 397 H CB -0.281 29.566 29.762 0.141 0.000 1.389 397 H HN 0.272 nan 8.280 nan 0.000 0.511 398 L N -0.022 121.198 121.223 -0.005 0.000 2.079 398 L HA -0.202 4.138 4.340 0.000 0.000 0.210 398 L C 2.729 179.518 176.870 -0.135 0.000 1.081 398 L CA 1.833 56.619 54.840 -0.090 0.000 0.752 398 L CB -0.845 41.201 42.059 -0.022 0.000 0.896 398 L HN 0.542 nan 8.230 nan 0.000 0.433 399 T N -4.190 110.292 114.554 -0.120 0.000 2.788 399 T HA -0.228 4.122 4.350 0.000 0.000 0.268 399 T C 1.794 176.297 174.700 -0.328 0.000 1.044 399 T CA 1.246 63.217 62.100 -0.216 0.000 1.139 399 T CB -0.429 68.288 68.868 -0.251 0.000 0.867 399 T HN 0.385 nan 8.240 nan 0.000 0.454 400 H N 0.800 119.786 119.070 -0.141 0.000 2.415 400 H HA 0.421 4.977 4.556 0.000 0.000 0.297 400 H C 2.712 177.908 175.328 -0.221 0.000 1.048 400 H CA 1.191 57.145 56.048 -0.157 0.000 1.365 400 H CB -0.277 29.410 29.762 -0.125 0.000 1.421 400 H HN 0.574 nan 8.280 nan 0.000 0.533 401 A N 1.258 123.934 122.820 -0.240 0.000 2.021 401 A HA 0.099 4.419 4.320 0.000 0.000 0.216 401 A C 1.357 178.842 177.584 -0.165 0.000 1.163 401 A CA -0.076 51.801 52.037 -0.266 0.000 0.676 401 A CB -0.458 18.269 19.000 -0.454 0.000 0.818 401 A HN 0.114 nan 8.150 nan 0.000 0.453 402 L N 0.948 122.080 121.223 -0.151 0.000 2.461 402 L HA 0.088 4.428 4.340 0.000 0.000 0.272 402 L C 0.224 177.030 176.870 -0.106 0.000 1.197 402 L CA -0.002 54.769 54.840 -0.116 0.000 0.836 402 L CB 0.511 42.499 42.059 -0.118 0.000 1.105 402 L HN 0.252 nan 8.230 nan 0.000 0.477 403 K N 2.072 122.418 120.400 -0.091 0.000 2.118 403 K HA 0.195 4.515 4.320 0.000 0.000 0.264 403 K C -0.315 176.226 176.600 -0.098 0.000 1.000 403 K CA -0.778 55.459 56.287 -0.083 0.000 0.929 403 K CB 0.824 33.285 32.500 -0.065 0.000 1.021 403 K HN 0.485 nan 8.250 nan 0.000 0.463 404 Q N 0.450 120.195 119.800 -0.091 0.000 2.304 404 Q HA -0.126 4.214 4.340 0.000 0.000 0.315 404 Q C 0.683 176.610 176.000 -0.121 0.000 1.075 404 Q CA 1.566 57.308 55.803 -0.102 0.000 0.988 404 Q CB -0.001 28.689 28.738 -0.080 0.000 1.146 404 Q HN 0.875 nan 8.270 nan 0.000 0.383 405 G N 3.071 111.772 108.800 -0.165 0.000 2.253 405 G HA2 -0.293 3.667 3.960 0.000 0.000 0.251 405 G HA3 -0.293 3.667 3.960 0.000 0.000 0.251 405 G C -0.191 174.517 174.900 -0.320 0.000 0.998 405 G CA 0.370 45.339 45.100 -0.218 0.000 0.621 405 G HN 0.667 nan 8.290 nan 0.000 0.524 406 E N -0.272 119.782 120.200 -0.245 0.000 2.366 406 E HA 0.490 4.840 4.350 0.000 0.000 0.266 406 E C -0.629 175.792 176.600 -0.298 0.000 1.051 406 E CA -0.464 55.809 56.400 -0.212 0.000 0.884 406 E CB 0.553 30.190 29.700 -0.106 0.000 1.006 406 E HN 0.346 nan 8.360 nan 0.000 0.417 407 Y N 0.011 120.257 120.300 -0.090 0.000 2.323 407 Y HA 0.459 5.009 4.550 0.000 0.000 0.331 407 Y C 0.752 176.554 175.900 -0.165 0.000 1.092 407 Y CA -0.431 57.597 58.100 -0.120 0.000 1.150 407 Y CB 1.923 40.305 38.460 -0.131 0.000 1.200 407 Y HN 0.496 nan 8.280 nan 0.000 0.472 408 G N 3.300 112.096 108.800 -0.008 0.000 2.495 408 G HA2 0.614 4.575 3.960 0.000 0.000 0.318 408 G HA3 0.614 4.575 3.960 0.000 0.000 0.318 408 G C -2.023 172.784 174.900 -0.155 0.000 1.257 408 G CA -0.745 44.291 45.100 -0.107 0.000 0.962 408 G HN 0.634 nan 8.290 nan 0.000 0.483 409 L N 1.827 122.869 121.223 -0.301 0.000 2.356 409 L HA 0.798 5.138 4.340 0.000 0.000 0.277 409 L C 0.039 176.858 176.870 -0.085 0.000 0.996 409 L CA -0.831 53.844 54.840 -0.276 0.000 0.822 409 L CB 1.746 43.434 42.059 -0.618 0.000 1.256 409 L HN 0.640 nan 8.230 nan 0.000 0.413 410 A N 3.258 126.084 122.820 0.011 0.000 2.318 410 A HA 0.821 5.142 4.320 0.000 0.000 0.324 410 A C -0.616 177.030 177.584 0.104 0.000 1.170 410 A CA -0.291 51.794 52.037 0.081 0.000 0.810 410 A CB 1.427 20.470 19.000 0.072 0.000 1.198 410 A HN 0.696 nan 8.150 nan 0.000 0.484 411 S N 1.374 117.154 115.700 0.133 0.000 2.569 411 S HA 0.810 5.280 4.470 0.000 0.000 0.280 411 S C -0.864 173.800 174.600 0.107 0.000 1.111 411 S CA -0.562 57.715 58.200 0.128 0.000 0.887 411 S CB 1.431 64.726 63.200 0.159 0.000 1.095 411 S HN 1.377 nan 8.310 nan 0.000 0.476 412 I N 1.981 122.610 120.570 0.098 0.000 2.627 412 I HA 0.428 4.598 4.170 0.000 0.000 0.288 412 I C -0.320 175.856 176.117 0.099 0.000 1.202 412 I CA -0.717 60.634 61.300 0.085 0.000 1.050 412 I CB 1.025 39.067 38.000 0.071 0.000 1.264 412 I HN 1.231 nan 8.210 nan 0.000 0.429 413 C N 5.596 124.969 119.300 0.123 0.000 2.656 413 C HA 0.635 5.095 4.460 0.000 0.000 0.391 413 C C -0.136 174.899 174.990 0.076 0.000 1.300 413 C CA -0.267 58.851 59.018 0.168 0.000 2.302 413 C CB 0.286 28.232 27.740 0.343 0.000 2.655 413 C HN 0.884 nan 8.230 nan 0.000 0.656 414 N N 0.562 119.278 118.700 0.027 0.000 2.329 414 N HA 0.419 5.159 4.740 0.000 0.000 0.282 414 N C -0.315 175.074 175.510 -0.201 0.000 1.198 414 N CA -0.256 52.741 53.050 -0.089 0.000 0.790 414 N CB 1.685 40.158 38.487 -0.023 0.000 1.579 414 N HN 1.098 nan 8.380 nan 0.000 0.475 415 G N -0.958 107.664 108.800 -0.296 0.000 2.391 415 G HA2 0.334 4.294 3.960 0.000 0.000 0.234 415 G HA3 0.334 4.294 3.960 0.000 0.000 0.234 415 G C 1.178 176.047 174.900 -0.051 0.000 1.284 415 G CA 0.551 45.491 45.100 -0.267 0.000 0.873 415 G HN 1.433 nan 8.290 nan 0.000 0.549 416 G N 0.126 108.965 108.800 0.066 0.000 2.176 416 G HA2 0.221 4.181 3.960 0.000 0.000 0.232 416 G HA3 0.221 4.181 3.960 0.000 0.000 0.232 416 G C 1.357 176.351 174.900 0.156 0.000 0.986 416 G CA 0.871 46.083 45.100 0.185 0.000 0.643 416 G HN 2.675 nan 8.290 nan 0.000 0.522 417 G N -1.301 107.611 108.800 0.186 0.000 2.148 417 G HA2 0.320 4.280 3.960 0.000 0.000 0.203 417 G HA3 0.320 4.280 3.960 0.000 0.000 0.203 417 G C 1.142 176.138 174.900 0.159 0.000 0.993 417 G CA 0.869 46.091 45.100 0.202 0.000 0.661 417 G HN 2.021 nan 8.290 nan 0.000 0.518 418 G N -0.769 108.110 108.800 0.131 0.000 2.511 418 G HA2 0.985 4.945 3.960 0.000 0.000 0.316 418 G HA3 0.985 4.945 3.960 0.000 0.000 0.316 418 G C -0.148 174.829 174.900 0.130 0.000 1.210 418 G CA 0.109 45.273 45.100 0.107 0.000 0.969 418 G HN 1.674 nan 8.290 nan 0.000 0.492 419 A N -0.559 122.332 122.820 0.118 0.000 2.594 419 A HA 0.785 5.105 4.320 0.000 0.000 0.295 419 A C -0.458 177.188 177.584 0.104 0.000 1.071 419 A CA -0.495 51.613 52.037 0.118 0.000 0.685 419 A CB 1.475 20.560 19.000 0.142 0.000 1.285 419 A HN 0.912 nan 8.150 nan 0.000 0.405 420 S N -0.452 115.305 115.700 0.096 0.000 2.568 420 S HA 0.904 5.375 4.470 0.000 0.000 0.302 420 S C -0.174 174.491 174.600 0.108 0.000 1.082 420 S CA 0.067 58.325 58.200 0.097 0.000 1.009 420 S CB 1.747 64.990 63.200 0.070 0.000 1.069 420 S HN 1.863 nan 8.310 nan 0.000 0.500 421 A N 2.073 124.967 122.820 0.125 0.000 2.539 421 A HA 0.883 5.203 4.320 0.000 0.000 0.296 421 A C -1.161 176.511 177.584 0.147 0.000 1.073 421 A CA -0.657 51.453 52.037 0.122 0.000 0.700 421 A CB 1.640 20.711 19.000 0.120 0.000 1.296 421 A HN 0.803 nan 8.150 nan 0.000 0.405 422 M N 1.639 121.309 119.600 0.117 0.000 2.433 422 M HA 0.660 5.140 4.480 0.000 0.000 0.290 422 M C -2.368 173.975 176.300 0.071 0.000 1.173 422 M CA -0.833 54.553 55.300 0.143 0.000 0.905 422 M CB 1.896 34.569 32.600 0.122 0.000 1.692 422 M HN 0.765 nan 8.290 nan 0.000 0.462 423 L N 6.797 128.064 121.223 0.072 0.000 2.313 423 L HA 0.767 5.107 4.340 0.000 0.000 0.283 423 L C -1.234 175.679 176.870 0.071 0.000 1.013 423 L CA -0.395 54.458 54.840 0.022 0.000 0.816 423 L CB 1.463 43.507 42.059 -0.025 0.000 1.236 423 L HN 0.721 nan 8.230 nan 0.000 0.419 424 I N 1.260 121.867 120.570 0.062 0.000 2.846 424 I HA 0.635 4.806 4.170 0.000 0.000 0.307 424 I C -1.260 174.888 176.117 0.052 0.000 1.053 424 I CA -0.740 60.593 61.300 0.054 0.000 1.050 424 I CB 2.119 40.126 38.000 0.011 0.000 1.239 424 I HN 0.754 nan 8.210 nan 0.000 0.439 425 Q N 3.118 122.901 119.800 -0.028 0.000 2.321 425 Q HA 0.362 4.702 4.340 0.000 0.000 0.270 425 Q C -1.176 174.716 176.000 -0.180 0.000 1.032 425 Q CA -0.953 54.728 55.803 -0.204 0.000 0.784 425 Q CB 2.153 30.674 28.738 -0.362 0.000 1.264 425 Q HN 0.634 nan 8.270 nan 0.000 0.448 426 K N 3.259 123.538 120.400 -0.201 0.000 2.412 426 K HA 0.249 4.569 4.320 0.000 0.000 0.281 426 K C -0.888 175.621 176.600 -0.151 0.000 1.027 426 K CA 0.195 56.387 56.287 -0.158 0.000 0.989 426 K CB 0.309 32.719 32.500 -0.150 0.000 0.935 426 K HN 0.558 nan 8.250 nan 0.000 0.475 427 L N 0.000 121.152 121.223 -0.118 0.000 2.949 427 L HA 0.000 4.340 4.340 0.000 0.000 0.249 427 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 427 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502