REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ib9_1_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 0.002 0.000 0.800 37 P CB 0.000 31.701 31.700 0.002 0.000 0.726 38 T N 0.620 115.169 114.554 -0.009 0.000 2.922 38 T HA 0.451 4.801 4.350 0.000 0.000 0.285 38 T C 0.615 175.304 174.700 -0.019 0.000 1.005 38 T CA -0.636 61.456 62.100 -0.013 0.000 1.061 38 T CB 0.342 69.204 68.868 -0.010 0.000 1.007 38 T HN 0.223 nan 8.240 nan 0.000 0.502 39 L N 2.669 123.878 121.223 -0.022 0.000 2.499 39 L HA 0.163 4.503 4.340 0.000 0.000 0.273 39 L C 0.880 177.738 176.870 -0.020 0.000 1.195 39 L CA 0.076 54.901 54.840 -0.026 0.000 0.882 39 L CB -0.014 42.030 42.059 -0.026 0.000 1.133 39 L HN 0.486 nan 8.230 nan 0.000 0.483 40 K N 2.823 123.211 120.400 -0.020 0.000 2.185 40 K HA 0.180 4.500 4.320 0.000 0.000 0.271 40 K C -0.061 176.538 176.600 -0.002 0.000 1.013 40 K CA -0.554 55.725 56.287 -0.012 0.000 0.943 40 K CB 1.067 33.558 32.500 -0.014 0.000 0.998 40 K HN 0.514 nan 8.250 nan 0.000 0.468 41 E N 2.104 122.304 120.200 -0.000 0.000 2.313 41 E HA 0.139 4.489 4.350 0.000 0.000 0.276 41 E C -1.125 175.483 176.600 0.013 0.000 1.031 41 E CA -0.590 55.814 56.400 0.007 0.000 0.857 41 E CB 0.993 30.694 29.700 0.001 0.000 1.040 41 E HN 0.169 nan 8.360 nan 0.000 0.408 42 V N 5.214 125.146 119.914 0.029 0.000 2.435 42 V HA 0.329 4.449 4.120 0.000 0.000 0.290 42 V C 0.000 176.107 176.094 0.022 0.000 1.030 42 V CA -0.688 61.630 62.300 0.031 0.000 0.881 42 V CB 1.303 33.163 31.823 0.061 0.000 0.983 42 V HN 0.595 nan 8.190 nan 0.000 0.445 43 V N 3.036 122.952 119.914 0.004 0.000 2.769 43 V HA 0.672 4.792 4.120 0.000 0.000 0.312 43 V C -0.442 175.643 176.094 -0.016 0.000 1.061 43 V CA -0.897 61.398 62.300 -0.008 0.000 0.931 43 V CB 1.990 33.802 31.823 -0.018 0.000 1.010 43 V HN 0.657 nan 8.190 nan 0.000 0.433 44 I N 3.457 124.011 120.570 -0.026 0.000 2.312 44 I HA 0.272 4.443 4.170 0.000 0.000 0.291 44 I C 0.886 176.975 176.117 -0.047 0.000 1.031 44 I CA -0.251 61.027 61.300 -0.037 0.000 1.293 44 I CB 1.683 39.654 38.000 -0.049 0.000 1.403 44 I HN 0.532 nan 8.210 nan 0.000 0.484 45 V N 4.051 123.943 119.914 -0.036 0.000 2.825 45 V HA 0.028 4.148 4.120 0.000 0.000 0.246 45 V C 0.744 176.819 176.094 -0.032 0.000 1.068 45 V CA 0.854 63.135 62.300 -0.033 0.000 1.088 45 V CB 0.051 31.862 31.823 -0.021 0.000 0.733 45 V HN 0.877 nan 8.190 nan 0.000 0.468 46 S N -0.893 114.793 115.700 -0.022 0.000 2.570 46 S HA 0.857 5.327 4.470 0.000 0.000 0.270 46 S C -0.945 173.667 174.600 0.020 0.000 1.149 46 S CA -0.112 58.090 58.200 0.003 0.000 0.837 46 S CB 2.453 65.672 63.200 0.031 0.000 1.124 46 S HN 0.819 nan 8.310 nan 0.000 0.465 47 A N 1.210 124.086 122.820 0.094 0.000 2.466 47 A HA 0.778 5.099 4.320 0.000 0.000 0.284 47 A C -0.593 177.141 177.584 0.250 0.000 1.049 47 A CA -0.607 51.515 52.037 0.142 0.000 0.760 47 A CB 1.208 20.263 19.000 0.092 0.000 1.274 47 A HN 0.936 nan 8.150 nan 0.000 0.412 48 T N 1.658 116.298 114.554 0.143 0.000 2.903 48 T HA 0.838 5.188 4.350 0.000 0.000 0.299 48 T C -0.364 174.386 174.700 0.084 0.000 1.093 48 T CA -0.748 61.416 62.100 0.107 0.000 1.002 48 T CB 1.825 70.740 68.868 0.078 0.000 1.127 48 T HN 1.026 nan 8.240 nan 0.000 0.488 49 R N -0.729 119.813 120.500 0.071 0.000 2.739 49 R HA 0.740 5.080 4.340 0.000 0.000 0.271 49 R C -0.335 176.001 176.300 0.060 0.000 1.010 49 R CA -1.005 55.133 56.100 0.063 0.000 0.897 49 R CB 0.794 31.134 30.300 0.066 0.000 1.236 49 R HN 0.694 nan 8.270 nan 0.000 0.466 50 T N -0.530 114.055 114.554 0.052 0.000 2.813 50 T HA 0.342 4.692 4.350 0.000 0.000 0.297 50 T C -2.022 172.715 174.700 0.062 0.000 1.036 50 T CA -1.241 60.889 62.100 0.051 0.000 1.044 50 T CB 0.584 69.473 68.868 0.036 0.000 0.993 50 T HN 0.410 nan 8.240 nan 0.000 0.535 51 P HA 0.289 nan 4.420 nan 0.000 0.271 51 P C -0.490 176.829 177.300 0.033 0.000 1.233 51 P CA -0.370 62.767 63.100 0.061 0.000 0.789 51 P CB 0.247 31.956 31.700 0.015 0.000 0.951 52 I N 0.683 121.269 120.570 0.026 0.000 2.315 52 I HA 0.352 4.523 4.170 0.000 0.000 0.291 52 I C 1.090 177.211 176.117 0.006 0.000 1.006 52 I CA -0.129 61.185 61.300 0.023 0.000 1.265 52 I CB 0.914 38.935 38.000 0.034 0.000 1.387 52 I HN 0.307 nan 8.210 nan 0.000 0.475 53 G N 3.999 112.805 108.800 0.009 0.000 2.425 53 G HA2 0.436 4.396 3.960 0.000 0.000 0.302 53 G HA3 0.436 4.396 3.960 0.000 0.000 0.302 53 G C -0.326 174.592 174.900 0.029 0.000 1.159 53 G CA -0.316 44.784 45.100 0.001 0.000 0.865 53 G HN 0.559 nan 8.290 nan 0.000 0.515 54 S N -0.258 115.458 115.700 0.027 0.000 2.614 54 S HA 0.263 4.733 4.470 0.000 0.000 0.265 54 S C -0.117 174.553 174.600 0.117 0.000 1.303 54 S CA -0.413 57.833 58.200 0.077 0.000 1.000 54 S CB 0.801 64.036 63.200 0.058 0.000 0.935 54 S HN 0.439 nan 8.310 nan 0.000 0.551 55 F N 2.575 122.525 119.950 -0.001 0.000 2.593 55 F HA 0.093 4.621 4.527 0.000 0.000 0.393 55 F C 0.946 176.744 175.800 -0.003 0.000 1.037 55 F CA -0.176 57.824 58.000 -0.001 0.000 1.195 55 F CB -0.863 38.142 39.000 0.009 0.000 1.034 55 F HN 0.506 nan 8.300 nan 0.000 0.552 56 L N 4.389 125.348 121.223 -0.439 0.000 4.040 56 L HA -0.291 4.049 4.340 0.000 0.000 0.410 56 L C 0.918 177.694 176.870 -0.155 0.000 1.187 56 L CA 0.453 55.077 54.840 -0.361 0.000 0.956 56 L CB -2.384 39.415 42.059 -0.433 0.000 2.022 56 L HN 0.810 nan 8.230 nan 0.000 0.897 57 G N -0.242 108.503 108.800 -0.092 0.000 3.019 57 G HA2 0.402 4.363 3.960 0.000 0.000 0.152 57 G HA3 0.402 4.363 3.960 0.000 0.000 0.152 57 G C 1.016 175.884 174.900 -0.053 0.000 1.320 57 G CA 0.408 45.476 45.100 -0.054 0.000 1.013 57 G HN 0.297 nan 8.290 nan 0.000 0.593 58 S N -0.689 114.984 115.700 -0.046 0.000 2.419 58 S HA -0.015 4.455 4.470 0.000 0.000 0.235 58 S C 1.841 176.418 174.600 -0.038 0.000 1.019 58 S CA 1.137 59.310 58.200 -0.046 0.000 0.982 58 S CB -0.247 62.921 63.200 -0.053 0.000 0.789 58 S HN 0.272 nan 8.310 nan 0.000 0.490 59 L N 1.811 123.014 121.223 -0.033 0.000 2.808 59 L HA 0.255 4.595 4.340 0.000 0.000 0.246 59 L C 2.140 178.991 176.870 -0.032 0.000 1.153 59 L CA 0.439 55.263 54.840 -0.026 0.000 0.956 59 L CB -0.085 41.966 42.059 -0.013 0.000 1.270 59 L HN 0.424 nan 8.230 nan 0.000 0.528 60 S N -0.166 115.505 115.700 -0.050 0.000 2.469 60 S HA -0.085 4.386 4.470 0.000 0.000 0.238 60 S C 1.685 176.249 174.600 -0.059 0.000 0.998 60 S CA 0.684 58.843 58.200 -0.070 0.000 0.957 60 S CB -0.314 62.816 63.200 -0.117 0.000 0.764 60 S HN 0.455 nan 8.310 nan 0.000 0.514 61 L N 0.356 121.552 121.223 -0.045 0.000 2.478 61 L HA 0.269 4.609 4.340 0.000 0.000 0.223 61 L C 0.382 177.236 176.870 -0.026 0.000 1.140 61 L CA 0.357 55.175 54.840 -0.036 0.000 0.842 61 L CB -0.282 41.759 42.059 -0.030 0.000 0.953 61 L HN 0.296 nan 8.230 nan 0.000 0.452 62 L N 1.546 122.756 121.223 -0.023 0.000 2.282 62 L HA 0.379 4.719 4.340 0.000 0.000 0.288 62 L C -2.072 174.790 176.870 -0.013 0.000 1.033 62 L CA -2.027 52.804 54.840 -0.014 0.000 0.807 62 L CB 1.100 43.153 42.059 -0.009 0.000 1.209 62 L HN -0.199 nan 8.230 nan 0.000 0.423 63 P HA 0.041 nan 4.420 nan 0.000 0.272 63 P C 0.378 177.676 177.300 -0.003 0.000 1.230 63 P CA -0.260 62.835 63.100 -0.008 0.000 0.788 63 P CB 1.119 32.816 31.700 -0.006 0.000 0.949 64 A N 2.507 125.325 122.820 -0.003 0.000 1.917 64 A HA -0.228 4.092 4.320 0.000 0.000 0.219 64 A C 2.109 179.696 177.584 0.004 0.000 1.182 64 A CA 2.917 54.955 52.037 0.001 0.000 0.633 64 A CB -2.160 16.839 19.000 -0.002 0.000 0.819 64 A HN 0.704 nan 8.150 nan 0.000 0.448 65 T N -2.128 112.428 114.554 0.003 0.000 2.788 65 T HA -0.159 4.191 4.350 0.000 0.000 0.268 65 T C 1.824 176.528 174.700 0.008 0.000 1.044 65 T CA 1.754 63.858 62.100 0.006 0.000 1.139 65 T CB -0.202 68.669 68.868 0.005 0.000 0.867 65 T HN 0.402 nan 8.240 nan 0.000 0.454 66 K N 1.377 121.780 120.400 0.005 0.000 2.057 66 K HA 0.172 4.492 4.320 0.000 0.000 0.206 66 K C 2.221 178.826 176.600 0.009 0.000 1.050 66 K CA 1.021 57.312 56.287 0.006 0.000 0.935 66 K CB -0.852 31.649 32.500 0.002 0.000 0.715 66 K HN 0.451 nan 8.250 nan 0.000 0.439 67 L N -0.262 120.966 121.223 0.009 0.000 2.042 67 L HA -0.125 4.215 4.340 0.000 0.000 0.210 67 L C 2.446 179.326 176.870 0.017 0.000 1.076 67 L CA 1.543 56.391 54.840 0.013 0.000 0.749 67 L CB -1.053 41.013 42.059 0.012 0.000 0.893 67 L HN 0.463 nan 8.230 nan 0.000 0.432 68 G N -0.701 108.109 108.800 0.016 0.000 2.446 68 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 68 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 68 G C 1.723 176.634 174.900 0.019 0.000 1.168 68 G CA 1.005 46.117 45.100 0.019 0.000 0.771 68 G HN 0.367 nan 8.290 nan 0.000 0.551 69 S N 0.608 116.318 115.700 0.016 0.000 2.370 69 S HA -0.100 4.370 4.470 0.000 0.000 0.226 69 S C 2.281 176.891 174.600 0.017 0.000 1.033 69 S CA 1.158 59.367 58.200 0.015 0.000 1.011 69 S CB -0.260 62.948 63.200 0.012 0.000 0.852 69 S HN 0.403 nan 8.310 nan 0.000 0.457 70 I N 1.657 122.238 120.570 0.018 0.000 2.179 70 I HA -0.240 3.930 4.170 0.000 0.000 0.242 70 I C 2.734 178.866 176.117 0.025 0.000 1.088 70 I CA 1.238 62.550 61.300 0.020 0.000 1.357 70 I CB -0.546 37.466 38.000 0.020 0.000 1.051 70 I HN 0.279 nan 8.210 nan 0.000 0.409 71 A N 0.859 123.696 122.820 0.028 0.000 1.902 71 A HA -0.160 4.160 4.320 0.000 0.000 0.217 71 A C 2.307 179.910 177.584 0.032 0.000 1.181 71 A CA 1.502 53.559 52.037 0.034 0.000 0.623 71 A CB -0.794 18.228 19.000 0.036 0.000 0.818 71 A HN 0.383 nan 8.150 nan 0.000 0.443 72 I N -0.949 119.637 120.570 0.026 0.000 2.202 72 I HA -0.284 3.886 4.170 0.000 0.000 0.242 72 I C 2.799 178.928 176.117 0.020 0.000 1.091 72 I CA 1.788 63.101 61.300 0.021 0.000 1.368 72 I CB -0.309 37.701 38.000 0.017 0.000 1.058 72 I HN 0.501 nan 8.210 nan 0.000 0.410 73 Q N 0.894 120.706 119.800 0.019 0.000 2.084 73 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 73 Q C 2.187 178.200 176.000 0.022 0.000 0.978 73 Q CA 2.081 57.894 55.803 0.018 0.000 0.844 73 Q CB -0.331 28.417 28.738 0.016 0.000 0.898 73 Q HN 0.534 nan 8.270 nan 0.000 0.426 74 G N -0.041 108.775 108.800 0.027 0.000 2.418 74 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 74 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 74 G C 1.441 176.363 174.900 0.036 0.000 1.158 74 G CA 0.771 45.891 45.100 0.032 0.000 0.771 74 G HN 0.501 nan 8.290 nan 0.000 0.545 75 A N 0.685 123.527 122.820 0.037 0.000 1.902 75 A HA 0.071 4.391 4.320 0.000 0.000 0.217 75 A C 2.389 179.990 177.584 0.027 0.000 1.181 75 A CA 1.239 53.299 52.037 0.039 0.000 0.623 75 A CB -0.337 18.685 19.000 0.037 0.000 0.818 75 A HN 0.370 nan 8.150 nan 0.000 0.443 76 I N -0.365 120.216 120.570 0.020 0.000 2.226 76 I HA -0.261 3.909 4.170 0.000 0.000 0.245 76 I C 2.511 178.637 176.117 0.015 0.000 1.100 76 I CA 1.544 62.852 61.300 0.013 0.000 1.374 76 I CB -0.394 37.611 38.000 0.009 0.000 1.057 76 I HN 0.419 nan 8.210 nan 0.000 0.413 77 E N 0.804 121.015 120.200 0.019 0.000 2.058 77 E HA -0.226 4.125 4.350 0.000 0.000 0.194 77 E C 2.152 178.765 176.600 0.022 0.000 0.997 77 E CA 1.056 57.467 56.400 0.019 0.000 0.801 77 E CB -0.041 29.672 29.700 0.021 0.000 0.746 77 E HN 0.371 nan 8.360 nan 0.000 0.450 78 K N 0.343 120.761 120.400 0.030 0.000 2.147 78 K HA -0.077 4.243 4.320 0.000 0.000 0.205 78 K C 2.082 178.699 176.600 0.028 0.000 1.049 78 K CA 0.955 57.264 56.287 0.037 0.000 0.936 78 K CB -0.173 32.363 32.500 0.059 0.000 0.722 78 K HN 0.069 nan 8.250 nan 0.000 0.446 79 A N 0.646 123.478 122.820 0.021 0.000 2.015 79 A HA 0.038 4.359 4.320 0.000 0.000 0.219 79 A C 1.510 179.098 177.584 0.007 0.000 1.163 79 A CA 1.477 53.520 52.037 0.011 0.000 0.646 79 A CB -0.529 18.474 19.000 0.006 0.000 0.806 79 A HN 0.423 nan 8.150 nan 0.000 0.448 80 G N -0.660 108.146 108.800 0.009 0.000 2.182 80 G HA2 -0.209 3.752 3.960 0.000 0.000 0.248 80 G HA3 -0.209 3.752 3.960 0.000 0.000 0.248 80 G C 0.089 174.991 174.900 0.003 0.000 1.042 80 G CA 0.432 45.536 45.100 0.006 0.000 0.775 80 G HN 1.458 nan 8.290 nan 0.000 0.501 81 I N -2.935 117.637 120.570 0.003 0.000 2.846 81 I HA 0.850 5.020 4.170 0.000 0.000 0.307 81 I C -2.280 173.838 176.117 0.001 0.000 1.053 81 I CA -3.319 57.981 61.300 0.000 0.000 1.050 81 I CB 1.794 39.793 38.000 -0.002 0.000 1.239 81 I HN -0.117 nan 8.210 nan 0.000 0.439 82 P HA 0.258 nan 4.420 nan 0.000 0.271 82 P C -0.197 177.103 177.300 -0.000 0.000 1.218 82 P CA -0.433 62.667 63.100 0.001 0.000 0.780 82 P CB 0.779 32.479 31.700 -0.000 0.000 0.901 83 K N 1.135 121.536 120.400 0.001 0.000 2.152 83 K HA -0.199 4.121 4.320 0.000 0.000 0.206 83 K C 1.326 177.925 176.600 -0.002 0.000 1.048 83 K CA 1.562 57.849 56.287 -0.000 0.000 0.933 83 K CB -0.109 32.392 32.500 0.002 0.000 0.721 83 K HN 0.461 nan 8.250 nan 0.000 0.447 84 E N 0.810 121.009 120.200 -0.002 0.000 2.338 84 E HA -0.134 4.216 4.350 0.000 0.000 0.197 84 E C 1.514 178.111 176.600 -0.005 0.000 1.007 84 E CA 0.730 57.129 56.400 -0.003 0.000 0.849 84 E CB 0.028 29.727 29.700 -0.001 0.000 0.774 84 E HN 0.197 nan 8.360 nan 0.000 0.506 85 E N 0.080 120.276 120.200 -0.006 0.000 2.274 85 E HA -0.029 4.321 4.350 0.000 0.000 0.194 85 E C 0.048 176.640 176.600 -0.013 0.000 0.996 85 E CA 0.222 56.617 56.400 -0.008 0.000 0.840 85 E CB 0.168 29.864 29.700 -0.008 0.000 0.772 85 E HN 0.074 nan 8.360 nan 0.000 0.491 86 V N 3.151 123.056 119.914 -0.015 0.000 2.446 86 V HA -0.021 4.100 4.120 0.000 0.000 0.276 86 V C 1.317 177.395 176.094 -0.026 0.000 1.030 86 V CA 0.251 62.537 62.300 -0.024 0.000 1.033 86 V CB 1.025 32.835 31.823 -0.021 0.000 0.993 86 V HN -0.008 nan 8.190 nan 0.000 0.477 87 K N 3.163 123.542 120.400 -0.036 0.000 2.284 87 K HA 0.251 4.571 4.320 0.000 0.000 0.198 87 K C 0.595 177.170 176.600 -0.042 0.000 1.048 87 K CA 0.482 56.750 56.287 -0.032 0.000 0.987 87 K CB 0.624 33.106 32.500 -0.029 0.000 0.800 87 K HN 0.808 nan 8.250 nan 0.000 0.486 88 E N -1.226 118.929 120.200 -0.076 0.000 2.401 88 E HA 0.545 4.896 4.350 0.000 0.000 0.280 88 E C -1.997 174.512 176.600 -0.150 0.000 1.039 88 E CA -0.596 55.744 56.400 -0.101 0.000 0.814 88 E CB 2.000 31.616 29.700 -0.139 0.000 1.275 88 E HN 0.008 nan 8.360 nan 0.000 0.448 89 A N 2.303 125.059 122.820 -0.107 0.000 2.422 89 A HA 0.678 4.998 4.320 0.000 0.000 0.302 89 A C -2.030 175.615 177.584 0.101 0.000 1.041 89 A CA -0.513 51.486 52.037 -0.064 0.000 0.708 89 A CB 0.894 19.897 19.000 0.004 0.000 1.257 89 A HN 0.418 nan 8.150 nan 0.000 0.414 90 Y N 2.045 122.342 120.300 -0.004 0.000 2.331 90 Y HA 0.642 5.192 4.550 0.000 0.000 0.334 90 Y C -0.094 175.801 175.900 -0.009 0.000 0.960 90 Y CA -1.849 56.246 58.100 -0.008 0.000 1.130 90 Y CB 1.827 40.279 38.460 -0.015 0.000 1.164 90 Y HN 0.519 nan 8.280 nan 0.000 0.458 91 M N 2.386 122.071 119.600 0.141 0.000 2.321 91 M HA 0.457 4.937 4.480 0.000 0.000 0.315 91 M C 0.482 176.805 176.300 0.039 0.000 1.052 91 M CA -0.807 54.537 55.300 0.074 0.000 0.936 91 M CB 1.879 34.510 32.600 0.051 0.000 1.639 91 M HN 0.778 nan 8.290 nan 0.000 0.433 92 G N 2.132 110.948 108.800 0.027 0.000 2.442 92 G HA2 0.354 4.314 3.960 0.000 0.000 0.249 92 G HA3 0.354 4.314 3.960 0.000 0.000 0.249 92 G C -0.305 174.595 174.900 -0.000 0.000 1.263 92 G CA -0.287 44.816 45.100 0.006 0.000 0.846 92 G HN 0.876 nan 8.290 nan 0.000 0.555 93 N N 1.626 120.318 118.700 -0.013 0.000 3.429 93 N HA 0.017 4.757 4.740 0.000 0.000 0.221 93 N C 0.293 175.785 175.510 -0.030 0.000 1.195 93 N CA -0.652 52.387 53.050 -0.019 0.000 0.938 93 N CB 1.334 39.815 38.487 -0.010 0.000 1.609 93 N HN 0.144 nan 8.380 nan 0.000 0.704 94 V N 2.940 122.828 119.914 -0.042 0.000 2.446 94 V HA 0.093 4.213 4.120 0.000 0.000 0.244 94 V C 0.891 176.955 176.094 -0.050 0.000 1.039 94 V CA 0.946 63.215 62.300 -0.052 0.000 1.045 94 V CB -0.068 31.710 31.823 -0.074 0.000 0.681 94 V HN 0.576 nan 8.190 nan 0.000 0.459 95 L N 0.901 122.095 121.223 -0.049 0.000 2.371 95 L HA 0.354 4.694 4.340 0.000 0.000 0.262 95 L C 0.841 177.691 176.870 -0.034 0.000 1.054 95 L CA 0.105 54.917 54.840 -0.046 0.000 0.924 95 L CB 0.880 42.906 42.059 -0.054 0.000 1.295 95 L HN 0.211 nan 8.230 nan 0.000 0.441 96 Q N 1.365 121.147 119.800 -0.029 0.000 2.408 96 Q HA 0.124 4.464 4.340 0.000 0.000 0.205 96 Q C 1.290 177.279 176.000 -0.018 0.000 0.919 96 Q CA -0.079 55.711 55.803 -0.021 0.000 0.932 96 Q CB 0.614 29.340 28.738 -0.019 0.000 1.058 96 Q HN 0.747 nan 8.270 nan 0.000 0.517 97 G N 0.180 108.968 108.800 -0.021 0.000 2.254 97 G HA2 0.266 4.226 3.960 0.000 0.000 0.253 97 G HA3 0.266 4.226 3.960 0.000 0.000 0.253 97 G C 0.871 175.763 174.900 -0.013 0.000 1.246 97 G CA 0.359 45.450 45.100 -0.016 0.000 0.946 97 G HN 0.354 nan 8.290 nan 0.000 0.474 98 G N 1.949 110.745 108.800 -0.006 0.000 2.176 98 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 98 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 98 G C 0.886 175.783 174.900 -0.004 0.000 0.979 98 G CA 0.611 45.709 45.100 -0.003 0.000 0.641 98 G HN 0.685 nan 8.290 nan 0.000 0.530 99 E N 0.421 120.618 120.200 -0.006 0.000 2.427 99 E HA 0.380 4.730 4.350 0.000 0.000 0.196 99 E C 1.554 178.153 176.600 -0.002 0.000 1.028 99 E CA 0.461 56.858 56.400 -0.005 0.000 0.864 99 E CB 0.085 29.781 29.700 -0.006 0.000 0.813 99 E HN 1.591 nan 8.360 nan 0.000 0.514 100 G N 1.643 110.442 108.800 -0.001 0.000 2.712 100 G HA2 -0.284 3.676 3.960 0.000 0.000 0.683 100 G HA3 -0.284 3.676 3.960 0.000 0.000 0.683 100 G C -0.687 174.214 174.900 0.001 0.000 1.320 100 G CA -0.658 44.442 45.100 0.000 0.000 0.847 100 G HN 0.185 nan 8.290 nan 0.000 0.553 101 Q N 0.125 119.926 119.800 0.002 0.000 2.311 101 Q HA 0.465 4.805 4.340 0.000 0.000 0.272 101 Q C 0.984 176.986 176.000 0.004 0.000 1.012 101 Q CA 0.885 56.690 55.803 0.002 0.000 0.891 101 Q CB 0.283 29.023 28.738 0.003 0.000 1.201 101 Q HN 2.486 nan 8.270 nan 0.000 0.391 102 A N 4.680 127.502 122.820 0.004 0.000 2.360 102 A HA -0.122 4.198 4.320 0.000 0.000 0.289 102 A C -1.998 175.591 177.584 0.009 0.000 1.437 102 A CA 0.098 52.139 52.037 0.007 0.000 0.734 102 A CB -1.291 17.715 19.000 0.010 0.000 1.145 102 A HN 0.806 nan 8.150 nan 0.000 0.374 103 P HA -0.172 nan 4.420 nan 0.000 0.216 103 P C 1.775 179.083 177.300 0.014 0.000 1.153 103 P CA 2.128 65.233 63.100 0.007 0.000 0.858 103 P CB -0.025 31.677 31.700 0.003 0.000 0.789 104 T N -0.898 113.668 114.554 0.021 0.000 2.821 104 T HA -0.145 4.205 4.350 0.000 0.000 0.267 104 T C 1.898 176.616 174.700 0.030 0.000 1.046 104 T CA 1.321 63.441 62.100 0.032 0.000 1.139 104 T CB -0.474 68.425 68.868 0.051 0.000 0.871 104 T HN 0.013 nan 8.240 nan 0.000 0.454 105 R N 1.447 121.963 120.500 0.027 0.000 2.091 105 R HA -0.067 4.274 4.340 0.000 0.000 0.238 105 R C 2.404 178.714 176.300 0.017 0.000 1.136 105 R CA 1.632 57.745 56.100 0.023 0.000 0.959 105 R CB -0.464 29.848 30.300 0.020 0.000 0.856 105 R HN 0.481 nan 8.270 nan 0.000 0.437 106 Q N -0.784 119.024 119.800 0.014 0.000 2.084 106 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 106 Q C 2.126 178.133 176.000 0.012 0.000 0.978 106 Q CA 1.719 57.528 55.803 0.011 0.000 0.844 106 Q CB -0.234 28.509 28.738 0.008 0.000 0.898 106 Q HN 0.482 nan 8.270 nan 0.000 0.426 107 A N 0.278 123.106 122.820 0.014 0.000 1.902 107 A HA -0.142 4.178 4.320 0.000 0.000 0.217 107 A C 2.327 179.920 177.584 0.015 0.000 1.181 107 A CA 1.360 53.406 52.037 0.015 0.000 0.623 107 A CB -0.694 18.317 19.000 0.019 0.000 0.818 107 A HN 0.213 nan 8.150 nan 0.000 0.443 108 V N 0.098 120.022 119.914 0.016 0.000 2.270 108 V HA -0.217 3.903 4.120 0.000 0.000 0.245 108 V C 2.575 178.676 176.094 0.011 0.000 1.043 108 V CA 1.915 64.223 62.300 0.014 0.000 1.014 108 V CB -0.645 31.189 31.823 0.017 0.000 0.645 108 V HN 0.569 nan 8.190 nan 0.000 0.447 109 L N 0.261 121.490 121.223 0.011 0.000 2.093 109 L HA -0.059 4.281 4.340 0.000 0.000 0.208 109 L C 2.603 179.478 176.870 0.008 0.000 1.085 109 L CA 1.628 56.473 54.840 0.009 0.000 0.755 109 L CB -1.190 40.874 42.059 0.009 0.000 0.904 109 L HN 0.488 nan 8.230 nan 0.000 0.435 110 G N -0.332 108.473 108.800 0.009 0.000 2.470 110 G HA2 -0.166 3.794 3.960 0.000 0.000 0.220 110 G HA3 -0.166 3.794 3.960 0.000 0.000 0.220 110 G C 1.468 176.373 174.900 0.009 0.000 1.121 110 G CA 0.750 45.855 45.100 0.008 0.000 0.766 110 G HN 0.474 nan 8.290 nan 0.000 0.553 111 A N -0.585 122.241 122.820 0.009 0.000 2.308 111 A HA 0.510 4.831 4.320 0.000 0.000 0.217 111 A C 1.869 179.458 177.584 0.008 0.000 1.216 111 A CA 1.107 53.150 52.037 0.010 0.000 0.864 111 A CB -0.241 18.766 19.000 0.011 0.000 0.902 111 A HN 1.497 nan 8.150 nan 0.000 0.499 112 G N -1.135 107.669 108.800 0.007 0.000 2.137 112 G HA2 -0.180 3.780 3.960 0.000 0.000 0.237 112 G HA3 -0.180 3.780 3.960 0.000 0.000 0.237 112 G C -0.058 174.845 174.900 0.005 0.000 1.002 112 G CA 0.269 45.373 45.100 0.006 0.000 0.702 112 G HN 0.342 nan 8.290 nan 0.000 0.515 113 L N 0.784 122.011 121.223 0.005 0.000 2.466 113 L HA 0.522 4.863 4.340 0.000 0.000 0.257 113 L C -1.354 175.518 176.870 0.003 0.000 1.189 113 L CA -1.563 53.279 54.840 0.004 0.000 0.813 113 L CB 0.076 42.137 42.059 0.003 0.000 1.118 113 L HN -0.063 nan 8.230 nan 0.000 0.471 114 P HA 0.071 nan 4.420 nan 0.000 0.269 114 P C 0.828 178.130 177.300 0.004 0.000 1.209 114 P CA -0.070 63.031 63.100 0.002 0.000 0.776 114 P CB 0.321 32.021 31.700 0.001 0.000 0.876 115 I N -0.189 120.383 120.570 0.004 0.000 2.756 115 I HA -0.164 4.006 4.170 0.000 0.000 0.262 115 I C 1.403 177.524 176.117 0.006 0.000 1.225 115 I CA 1.467 62.770 61.300 0.005 0.000 1.472 115 I CB -0.934 37.069 38.000 0.005 0.000 1.094 115 I HN 0.176 nan 8.210 nan 0.000 0.454 116 S N -0.353 115.349 115.700 0.004 0.000 2.607 116 S HA 0.063 4.534 4.470 0.000 0.000 0.224 116 S C 0.843 175.445 174.600 0.004 0.000 0.969 116 S CA -0.085 58.117 58.200 0.004 0.000 0.927 116 S CB -1.166 62.035 63.200 0.002 0.000 0.772 116 S HN 0.459 nan 8.310 nan 0.000 0.533 117 T N 5.179 119.736 114.554 0.005 0.000 2.738 117 T HA 0.385 4.736 4.350 0.000 0.000 0.294 117 T C -2.619 172.089 174.700 0.013 0.000 0.914 117 T CA -1.111 60.992 62.100 0.004 0.000 1.052 117 T CB 0.751 69.620 68.868 0.001 0.000 0.897 117 T HN 0.232 nan 8.240 nan 0.000 0.522 118 P HA 0.396 nan 4.420 nan 0.000 0.271 118 P C -0.781 176.555 177.300 0.059 0.000 1.218 118 P CA -0.522 62.600 63.100 0.038 0.000 0.780 118 P CB 0.489 32.215 31.700 0.044 0.000 0.901 119 C N 1.340 120.687 119.300 0.078 0.000 2.797 119 C HA 0.727 5.187 4.460 0.000 0.000 0.306 119 C C -0.453 174.607 174.990 0.117 0.000 1.207 119 C CA -0.130 58.951 59.018 0.104 0.000 1.507 119 C CB 1.876 29.654 27.740 0.064 0.000 2.028 119 C HN 0.509 nan 8.230 nan 0.000 0.475 120 T N 1.743 116.392 114.554 0.158 0.000 3.032 120 T HA 0.488 4.838 4.350 0.000 0.000 0.312 120 T C -0.661 174.052 174.700 0.022 0.000 1.078 120 T CA -0.301 61.832 62.100 0.055 0.000 1.028 120 T CB 1.733 70.569 68.868 -0.055 0.000 1.091 120 T HN 0.651 nan 8.240 nan 0.000 0.457 121 T N 3.987 118.531 114.554 -0.018 0.000 2.795 121 T HA 0.570 4.921 4.350 0.000 0.000 0.282 121 T C -0.162 174.503 174.700 -0.058 0.000 0.980 121 T CA -0.715 61.373 62.100 -0.020 0.000 1.012 121 T CB 0.481 69.344 68.868 -0.009 0.000 0.936 121 T HN 0.322 nan 8.240 nan 0.000 0.457 122 I N 3.692 124.228 120.570 -0.056 0.000 2.404 122 I HA 0.429 4.599 4.170 0.000 0.000 0.293 122 I C 0.037 176.125 176.117 -0.048 0.000 0.992 122 I CA -0.940 60.314 61.300 -0.077 0.000 1.149 122 I CB 1.566 39.513 38.000 -0.088 0.000 1.315 122 I HN 0.565 nan 8.210 nan 0.000 0.446 123 N N 5.482 124.154 118.700 -0.048 0.000 2.617 123 N HA 0.200 4.940 4.740 0.000 0.000 0.263 123 N C -0.523 174.969 175.510 -0.031 0.000 1.074 123 N CA -0.246 52.782 53.050 -0.036 0.000 0.841 123 N CB 1.030 39.496 38.487 -0.035 0.000 1.221 123 N HN 0.570 nan 8.380 nan 0.000 0.529 124 K N 4.029 124.414 120.400 -0.025 0.000 3.010 124 K HA 0.225 4.545 4.320 0.000 0.000 0.211 124 K C 0.097 176.687 176.600 -0.018 0.000 1.146 124 K CA -0.397 55.881 56.287 -0.015 0.000 1.070 124 K CB -0.136 32.361 32.500 -0.006 0.000 0.908 124 K HN 0.346 nan 8.250 nan 0.000 0.463 125 V N -1.480 118.415 119.914 -0.032 0.000 0.690 125 V HA -0.565 3.555 4.120 0.000 0.000 0.092 125 V C 1.671 177.739 176.094 -0.042 0.000 0.776 125 V CA 1.625 63.894 62.300 -0.052 0.000 3.098 125 V CB -1.760 30.021 31.823 -0.070 0.000 0.186 125 V HN 0.606 nan 8.190 nan 0.000 0.079 126 C N 1.025 120.302 119.300 -0.039 0.000 2.409 126 C HA 0.258 4.718 4.460 0.000 0.000 0.284 126 C C 2.551 177.576 174.990 0.058 0.000 1.354 126 C CA 0.804 59.837 59.018 0.024 0.000 1.787 126 C CB -2.091 25.696 27.740 0.077 0.000 1.900 126 C HN 1.202 nan 8.230 nan 0.000 0.520 127 A N 0.653 123.492 122.820 0.031 0.000 2.251 127 A HA 0.146 4.466 4.320 0.000 0.000 0.209 127 A C 2.086 179.683 177.584 0.021 0.000 1.187 127 A CA 0.791 52.850 52.037 0.037 0.000 0.823 127 A CB -0.425 18.598 19.000 0.038 0.000 0.846 127 A HN 0.484 nan 8.150 nan 0.000 0.486 128 S N 0.235 115.941 115.700 0.010 0.000 2.359 128 S HA -0.151 4.319 4.470 0.000 0.000 0.224 128 S C 2.098 176.701 174.600 0.005 0.000 1.035 128 S CA 1.543 59.742 58.200 -0.002 0.000 1.018 128 S CB -0.532 62.660 63.200 -0.012 0.000 0.876 128 S HN 0.760 nan 8.310 nan 0.000 0.448 129 G N 0.943 109.754 108.800 0.019 0.000 2.422 129 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 129 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 129 G C 1.374 176.284 174.900 0.018 0.000 1.146 129 G CA 0.927 46.042 45.100 0.025 0.000 0.769 129 G HN 0.455 nan 8.290 nan 0.000 0.547 130 M N -0.307 119.302 119.600 0.016 0.000 2.193 130 M HA 0.130 4.610 4.480 0.000 0.000 0.265 130 M C 2.480 178.756 176.300 -0.040 0.000 1.071 130 M CA 1.601 56.899 55.300 -0.003 0.000 1.140 130 M CB 0.032 32.643 32.600 0.018 0.000 1.369 130 M HN 0.150 nan 8.290 nan 0.000 0.423 131 K N 0.923 121.307 120.400 -0.027 0.000 2.097 131 K HA -0.048 4.273 4.320 0.000 0.000 0.206 131 K C 1.684 178.253 176.600 -0.052 0.000 1.049 131 K CA 1.787 58.046 56.287 -0.048 0.000 0.933 131 K CB -0.607 31.877 32.500 -0.026 0.000 0.717 131 K HN 0.429 nan 8.250 nan 0.000 0.442 132 A N 0.608 123.419 122.820 -0.014 0.000 1.908 132 A HA -0.132 4.188 4.320 0.000 0.000 0.218 132 A C 2.210 179.834 177.584 0.068 0.000 1.181 132 A CA 1.807 53.876 52.037 0.053 0.000 0.627 132 A CB -0.652 18.392 19.000 0.073 0.000 0.818 132 A HN 0.356 nan 8.150 nan 0.000 0.445 133 I N -1.078 119.478 120.570 -0.023 0.000 2.252 133 I HA -0.278 3.893 4.170 0.000 0.000 0.245 133 I C 2.683 178.668 176.117 -0.220 0.000 1.102 133 I CA 1.421 62.673 61.300 -0.080 0.000 1.385 133 I CB -0.368 37.585 38.000 -0.079 0.000 1.064 133 I HN 0.328 nan 8.210 nan 0.000 0.414 134 M N -0.109 119.274 119.600 -0.362 0.000 2.067 134 M HA -0.235 4.245 4.480 0.000 0.000 0.260 134 M C 2.445 178.498 176.300 -0.411 0.000 1.069 134 M CA 2.084 56.904 55.300 -0.799 0.000 1.117 134 M CB -0.384 31.792 32.600 -0.707 0.000 1.334 134 M HN 0.165 nan 8.290 nan 0.000 0.407 135 M N -0.271 119.263 119.600 -0.109 0.000 2.117 135 M HA -0.134 4.346 4.480 0.000 0.000 0.262 135 M C 2.482 178.929 176.300 0.245 0.000 1.065 135 M CA 1.679 57.031 55.300 0.088 0.000 1.114 135 M CB -0.627 32.007 32.600 0.056 0.000 1.361 135 M HN 0.384 nan 8.290 nan 0.000 0.408 136 A N -0.128 122.831 122.820 0.232 0.000 1.908 136 A HA -0.162 4.158 4.320 0.000 0.000 0.218 136 A C 2.298 179.871 177.584 -0.018 0.000 1.181 136 A CA 2.211 54.246 52.037 -0.003 0.000 0.627 136 A CB -0.916 18.006 19.000 -0.130 0.000 0.818 136 A HN 0.447 nan 8.150 nan 0.000 0.445 137 S N -0.288 115.393 115.700 -0.033 0.000 2.374 137 S HA -0.259 4.211 4.470 0.000 0.000 0.227 137 S C 2.100 176.768 174.600 0.113 0.000 1.037 137 S CA 1.774 59.990 58.200 0.027 0.000 1.024 137 S CB -0.371 62.838 63.200 0.015 0.000 0.861 137 S HN 0.717 nan 8.310 nan 0.000 0.456 138 Q N 0.389 120.275 119.800 0.142 0.000 2.084 138 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 138 Q C 2.483 178.531 176.000 0.080 0.000 0.978 138 Q CA 1.425 57.326 55.803 0.164 0.000 0.844 138 Q CB -0.294 28.557 28.738 0.189 0.000 0.898 138 Q HN 0.498 nan 8.270 nan 0.000 0.426 139 S N 0.486 116.240 115.700 0.090 0.000 2.368 139 S HA -0.126 4.344 4.470 0.000 0.000 0.225 139 S C 1.900 176.494 174.600 -0.010 0.000 1.030 139 S CA 0.921 59.162 58.200 0.068 0.000 0.999 139 S CB -0.171 63.085 63.200 0.093 0.000 0.844 139 S HN 0.278 nan 8.310 nan 0.000 0.459 140 L N 0.727 121.946 121.223 -0.007 0.000 2.017 140 L HA -0.105 4.235 4.340 0.000 0.000 0.208 140 L C 2.783 179.636 176.870 -0.029 0.000 1.073 140 L CA 1.579 56.409 54.840 -0.017 0.000 0.745 140 L CB -0.551 41.501 42.059 -0.011 0.000 0.894 140 L HN 0.358 nan 8.230 nan 0.000 0.432 141 M N -1.206 118.389 119.600 -0.009 0.000 2.144 141 M HA -0.261 4.219 4.480 0.000 0.000 0.260 141 M C 2.219 178.470 176.300 -0.082 0.000 1.067 141 M CA 1.416 56.706 55.300 -0.018 0.000 1.095 141 M CB -0.668 31.947 32.600 0.026 0.000 1.365 141 M HN 0.375 nan 8.290 nan 0.000 0.406 142 C N 0.176 119.372 119.300 -0.173 0.000 2.522 142 C HA 0.174 4.634 4.460 0.000 0.000 0.271 142 C C 1.777 176.547 174.990 -0.366 0.000 1.425 142 C CA 0.572 59.367 59.018 -0.371 0.000 1.751 142 C CB -1.504 25.764 27.740 -0.786 0.000 1.775 142 C HN 0.866 nan 8.230 nan 0.000 0.557 143 G N 0.016 108.707 108.800 -0.181 0.000 2.160 143 G HA2 -0.293 3.668 3.960 0.000 0.000 0.251 143 G HA3 -0.293 3.668 3.960 0.000 0.000 0.251 143 G C 0.301 175.225 174.900 0.040 0.000 1.008 143 G CA 0.782 45.847 45.100 -0.058 0.000 0.724 143 G HN 0.753 nan 8.290 nan 0.000 0.514 144 H N -0.881 118.196 119.070 0.013 0.000 2.512 144 H HA 0.185 4.741 4.556 0.000 0.000 0.279 144 H C 1.229 176.556 175.328 -0.001 0.000 0.999 144 H CA 0.944 56.999 56.048 0.011 0.000 1.283 144 H CB 0.319 30.095 29.762 0.023 0.000 1.421 144 H HN 0.387 nan 8.280 nan 0.000 0.554 145 Q N 0.219 120.074 119.800 0.092 0.000 2.501 145 Q HA 0.066 4.406 4.340 0.000 0.000 0.288 145 Q C -0.361 175.642 176.000 0.005 0.000 1.051 145 Q CA -0.318 55.502 55.803 0.029 0.000 0.788 145 Q CB 2.118 30.850 28.738 -0.011 0.000 1.469 145 Q HN 0.340 nan 8.270 nan 0.000 0.416 146 D N -1.359 119.037 120.400 -0.005 0.000 2.454 146 D HA 0.131 4.771 4.640 0.000 0.000 0.219 146 D C 0.176 176.464 176.300 -0.020 0.000 1.081 146 D CA 0.292 54.286 54.000 -0.010 0.000 0.867 146 D CB 0.885 41.682 40.800 -0.004 0.000 1.054 146 D HN 0.135 nan 8.370 nan 0.000 0.500 147 V N 0.989 120.886 119.914 -0.028 0.000 2.668 147 V HA 0.508 4.628 4.120 0.000 0.000 0.304 147 V C -0.593 175.467 176.094 -0.057 0.000 1.071 147 V CA -0.563 61.715 62.300 -0.036 0.000 0.894 147 V CB 1.937 33.744 31.823 -0.026 0.000 1.008 147 V HN 0.073 nan 8.190 nan 0.000 0.425 148 M N 3.878 123.435 119.600 -0.072 0.000 2.631 148 M HA 0.731 5.211 4.480 0.000 0.000 0.288 148 M C -1.019 175.230 176.300 -0.086 0.000 1.260 148 M CA -1.022 54.212 55.300 -0.110 0.000 0.842 148 M CB 2.799 35.286 32.600 -0.189 0.000 1.743 148 M HN 0.542 nan 8.290 nan 0.000 0.461 149 V N -0.490 119.371 119.914 -0.088 0.000 2.513 149 V HA 1.047 5.167 4.120 0.000 0.000 0.299 149 V C -0.737 175.325 176.094 -0.052 0.000 1.035 149 V CA -0.522 61.747 62.300 -0.051 0.000 0.889 149 V CB 1.148 32.957 31.823 -0.023 0.000 0.988 149 V HN 0.942 nan 8.190 nan 0.000 0.440 150 A N 2.576 125.383 122.820 -0.021 0.000 2.515 150 A HA 1.077 5.397 4.320 0.000 0.000 0.298 150 A C 0.062 177.662 177.584 0.027 0.000 1.059 150 A CA 0.055 52.100 52.037 0.014 0.000 0.698 150 A CB 1.751 20.756 19.000 0.008 0.000 1.289 150 A HN 2.184 nan 8.150 nan 0.000 0.404 151 G N -0.506 108.321 108.800 0.044 0.000 2.512 151 G HA2 0.747 4.707 3.960 0.000 0.000 0.186 151 G HA3 0.747 4.707 3.960 0.000 0.000 0.186 151 G C -0.249 174.675 174.900 0.039 0.000 1.189 151 G CA 0.440 45.563 45.100 0.039 0.000 0.994 151 G HN 2.062 nan 8.290 nan 0.000 0.506 152 G N -0.593 108.228 108.800 0.036 0.000 2.673 152 G HA2 0.728 4.689 3.960 0.000 0.000 0.292 152 G HA3 0.728 4.689 3.960 0.000 0.000 0.292 152 G C -0.799 174.116 174.900 0.025 0.000 1.450 152 G CA 0.041 45.158 45.100 0.028 0.000 0.837 152 G HN 1.470 nan 8.290 nan 0.000 0.505 153 M N -0.308 119.301 119.600 0.015 0.000 2.470 153 M HA 0.923 5.403 4.480 0.000 0.000 0.285 153 M C -1.734 174.566 176.300 -0.000 0.000 1.213 153 M CA -0.966 54.341 55.300 0.011 0.000 0.901 153 M CB 2.794 35.402 32.600 0.013 0.000 1.718 153 M HN 0.480 nan 8.290 nan 0.000 0.469 154 E N 0.669 120.868 120.200 -0.002 0.000 2.354 154 E HA 0.468 4.818 4.350 0.000 0.000 0.283 154 E C -1.943 174.657 176.600 -0.000 0.000 0.938 154 E CA -0.178 56.215 56.400 -0.011 0.000 0.777 154 E CB 2.514 32.194 29.700 -0.033 0.000 1.222 154 E HN 0.723 nan 8.360 nan 0.000 0.423 155 S N 4.864 120.564 115.700 0.001 0.000 2.406 155 S HA 0.277 4.747 4.470 0.000 0.000 0.224 155 S C 0.671 175.288 174.600 0.028 0.000 1.426 155 S CA -0.359 57.848 58.200 0.011 0.000 1.179 155 S CB 0.066 63.266 63.200 -0.001 0.000 1.042 155 S HN 0.700 nan 8.310 nan 0.000 0.479 156 M N 1.758 121.398 119.600 0.066 0.000 2.213 156 M HA -0.059 4.421 4.480 0.000 0.000 0.263 156 M C 2.237 178.679 176.300 0.236 0.000 1.062 156 M CA 1.117 56.496 55.300 0.131 0.000 1.105 156 M CB -0.410 32.264 32.600 0.124 0.000 1.385 156 M HN 0.541 nan 8.290 nan 0.000 0.417 157 S N 0.858 116.635 115.700 0.127 0.000 2.402 157 S HA -0.112 4.358 4.470 0.000 0.000 0.233 157 S C 1.434 175.978 174.600 -0.093 0.000 1.030 157 S CA 1.187 59.311 58.200 -0.126 0.000 1.003 157 S CB -0.364 62.730 63.200 -0.178 0.000 0.813 157 S HN 0.513 nan 8.310 nan 0.000 0.477 158 N N 0.797 119.478 118.700 -0.032 0.000 2.236 158 N HA 0.141 4.881 4.740 0.000 0.000 0.196 158 N C -0.396 175.096 175.510 -0.029 0.000 1.114 158 N CA 0.072 53.101 53.050 -0.035 0.000 0.859 158 N CB 0.491 38.961 38.487 -0.028 0.000 0.982 158 N HN 0.158 nan 8.380 nan 0.000 0.493 159 V N 4.476 124.378 119.914 -0.020 0.000 2.540 159 V HA 0.068 4.188 4.120 0.000 0.000 0.297 159 V C -1.477 174.545 176.094 -0.119 0.000 1.024 159 V CA -0.593 61.676 62.300 -0.053 0.000 1.105 159 V CB 0.642 32.437 31.823 -0.046 0.000 0.938 159 V HN 0.145 nan 8.190 nan 0.000 0.482 160 P HA 0.380 nan 4.420 nan 0.000 0.284 160 P C -1.250 175.911 177.300 -0.231 0.000 1.292 160 P CA -0.618 62.413 63.100 -0.114 0.000 0.800 160 P CB 0.818 32.513 31.700 -0.008 0.000 1.188 161 Y N -1.192 119.122 120.300 0.023 0.000 2.403 161 Y HA 0.433 4.983 4.550 0.000 0.000 0.323 161 Y C 0.772 176.679 175.900 0.011 0.000 1.226 161 Y CA -0.477 57.635 58.100 0.020 0.000 1.235 161 Y CB 1.247 39.719 38.460 0.020 0.000 1.248 161 Y HN 0.110 nan 8.280 nan 0.000 0.489 162 V N 0.546 120.558 119.914 0.164 0.000 2.769 162 V HA 0.654 4.774 4.120 0.000 0.000 0.312 162 V C -0.689 175.452 176.094 0.078 0.000 1.061 162 V CA -1.161 61.193 62.300 0.090 0.000 0.931 162 V CB 1.998 33.849 31.823 0.047 0.000 1.010 162 V HN 0.865 nan 8.190 nan 0.000 0.433 163 M N 3.280 122.911 119.600 0.051 0.000 2.321 163 M HA 0.567 5.047 4.480 0.000 0.000 0.315 163 M C -0.839 175.476 176.300 0.025 0.000 1.052 163 M CA -0.537 54.784 55.300 0.034 0.000 0.936 163 M CB 1.816 34.432 32.600 0.027 0.000 1.639 163 M HN 0.884 nan 8.290 nan 0.000 0.433 164 N N 3.373 122.085 118.700 0.020 0.000 2.479 164 N HA 0.108 4.848 4.740 0.000 0.000 0.257 164 N C -0.584 174.935 175.510 0.014 0.000 1.232 164 N CA 0.092 53.152 53.050 0.015 0.000 0.920 164 N CB 0.586 39.082 38.487 0.014 0.000 1.105 164 N HN 0.619 nan 8.380 nan 0.000 0.444 165 R N 0.610 121.117 120.500 0.012 0.000 2.491 165 R HA 0.430 4.770 4.340 0.000 0.000 0.283 165 R C 0.513 176.820 176.300 0.011 0.000 1.072 165 R CA 0.311 56.418 56.100 0.011 0.000 1.048 165 R CB -0.062 30.244 30.300 0.009 0.000 0.983 165 R HN 0.770 nan 8.270 nan 0.000 0.450 166 G N 1.381 110.187 108.800 0.011 0.000 2.278 166 G HA2 -0.128 3.832 3.960 0.000 0.000 0.265 166 G HA3 -0.128 3.832 3.960 0.000 0.000 0.265 166 G C -1.395 173.513 174.900 0.014 0.000 1.329 166 G CA -0.767 44.340 45.100 0.012 0.000 1.017 166 G HN 0.546 nan 8.290 nan 0.000 0.472 167 S N 0.992 116.702 115.700 0.016 0.000 2.523 167 S HA 0.522 4.993 4.470 0.000 0.000 0.275 167 S C 0.833 175.447 174.600 0.023 0.000 1.281 167 S CA 0.410 58.622 58.200 0.020 0.000 1.050 167 S CB 0.937 64.151 63.200 0.023 0.000 0.937 167 S HN 1.465 nan 8.310 nan 0.000 0.492 168 T N 2.566 117.134 114.554 0.023 0.000 2.792 168 T HA 0.225 4.575 4.350 0.000 0.000 0.286 168 T C -2.451 172.271 174.700 0.037 0.000 0.970 168 T CA -1.304 60.809 62.100 0.022 0.000 1.187 168 T CB -0.591 68.287 68.868 0.016 0.000 0.915 168 T HN 0.226 nan 8.240 nan 0.000 0.529 169 P HA 0.142 nan 4.420 nan 0.000 0.271 169 P C -0.510 176.834 177.300 0.074 0.000 1.216 169 P CA -0.680 62.456 63.100 0.059 0.000 0.776 169 P CB 0.200 31.925 31.700 0.041 0.000 0.881 170 Y N 2.018 122.319 120.300 0.001 0.000 2.717 170 Y HA 0.267 4.817 4.550 0.000 0.000 0.330 170 Y C 1.615 177.515 175.900 0.001 0.000 1.217 170 Y CA 1.944 60.045 58.100 0.001 0.000 1.506 170 Y CB -0.092 38.368 38.460 0.001 0.000 1.268 170 Y HN 0.810 nan 8.280 nan 0.000 0.561 171 G N 2.241 110.609 108.800 -0.721 0.000 2.194 171 G HA2 0.125 4.085 3.960 0.000 0.000 0.236 171 G HA3 0.125 4.085 3.960 0.000 0.000 0.236 171 G C 0.273 175.027 174.900 -0.243 0.000 0.987 171 G CA -0.182 44.600 45.100 -0.531 0.000 0.635 171 G HN 2.050 nan 8.290 nan 0.000 0.520 172 G N -2.341 106.358 108.800 -0.167 0.000 2.333 172 G HA2 0.507 4.467 3.960 0.000 0.000 0.330 172 G HA3 0.507 4.467 3.960 0.000 0.000 0.330 172 G C -1.330 173.538 174.900 -0.053 0.000 1.465 172 G CA 0.190 45.231 45.100 -0.098 0.000 0.996 172 G HN 1.364 nan 8.290 nan 0.000 0.655 173 V N 0.750 120.639 119.914 -0.041 0.000 2.588 173 V HA 0.651 4.771 4.120 0.000 0.000 0.304 173 V C 0.156 176.239 176.094 -0.019 0.000 1.042 173 V CA -0.847 61.440 62.300 -0.022 0.000 0.877 173 V CB 1.878 33.690 31.823 -0.018 0.000 0.996 173 V HN 0.858 nan 8.190 nan 0.000 0.425 174 K N 4.558 124.954 120.400 -0.006 0.000 2.211 174 K HA 0.555 4.875 4.320 0.000 0.000 0.275 174 K C -1.166 175.441 176.600 0.012 0.000 1.024 174 K CA -0.515 55.773 56.287 0.001 0.000 0.887 174 K CB 0.879 33.385 32.500 0.010 0.000 1.084 174 K HN 0.463 nan 8.250 nan 0.000 0.463 175 L N 4.652 125.881 121.223 0.010 0.000 2.276 175 L HA 0.314 4.654 4.340 0.000 0.000 0.286 175 L C -0.139 176.796 176.870 0.107 0.000 1.024 175 L CA -0.272 54.591 54.840 0.039 0.000 0.826 175 L CB 1.348 43.393 42.059 -0.023 0.000 1.211 175 L HN 0.770 nan 8.230 nan 0.000 0.422 176 E N 1.828 122.109 120.200 0.134 0.000 2.283 176 E HA 0.131 4.482 4.350 0.000 0.000 0.271 176 E C -0.731 176.004 176.600 0.225 0.000 1.031 176 E CA -0.670 55.818 56.400 0.148 0.000 0.868 176 E CB 1.859 31.604 29.700 0.076 0.000 1.094 176 E HN 0.343 nan 8.360 nan 0.000 0.401 177 D N 2.488 122.996 120.400 0.180 0.000 2.313 177 D HA 0.071 4.712 4.640 0.000 0.000 0.239 177 D C 0.921 177.190 176.300 -0.051 0.000 1.142 177 D CA -0.029 53.981 54.000 0.018 0.000 0.847 177 D CB 0.965 41.797 40.800 0.053 0.000 1.082 177 D HN 0.426 nan 8.370 nan 0.000 0.480 178 L N 4.056 125.215 121.223 -0.107 0.000 2.127 178 L HA -0.173 4.167 4.340 0.000 0.000 0.211 178 L C 2.275 179.095 176.870 -0.083 0.000 1.089 178 L CA 0.664 55.458 54.840 -0.077 0.000 0.757 178 L CB -0.170 41.844 42.059 -0.074 0.000 0.899 178 L HN 0.562 nan 8.230 nan 0.000 0.434 179 I N -0.870 119.639 120.570 -0.101 0.000 2.127 179 I HA -0.311 3.859 4.170 0.000 0.000 0.241 179 I C 2.444 178.511 176.117 -0.083 0.000 1.075 179 I CA 1.405 62.649 61.300 -0.092 0.000 1.334 179 I CB -0.409 37.532 38.000 -0.099 0.000 1.040 179 I HN 0.020 nan 8.210 nan 0.000 0.405 180 V N 0.726 120.609 119.914 -0.051 0.000 2.307 180 V HA -0.285 3.836 4.120 0.000 0.000 0.245 180 V C 2.500 178.561 176.094 -0.054 0.000 1.045 180 V CA 1.961 64.243 62.300 -0.030 0.000 1.024 180 V CB -0.687 31.159 31.823 0.039 0.000 0.651 180 V HN 0.395 nan 8.190 nan 0.000 0.449 181 K N -0.399 119.978 120.400 -0.040 0.000 2.031 181 K HA -0.171 4.150 4.320 0.000 0.000 0.205 181 K C 1.702 178.263 176.600 -0.066 0.000 1.049 181 K CA 1.823 58.085 56.287 -0.042 0.000 0.939 181 K CB -0.058 32.429 32.500 -0.021 0.000 0.717 181 K HN 0.425 nan 8.250 nan 0.000 0.438 182 D N -1.290 119.068 120.400 -0.070 0.000 2.324 182 D HA 0.030 4.670 4.640 0.000 0.000 0.212 182 D C 1.627 177.869 176.300 -0.095 0.000 0.984 182 D CA 0.812 54.767 54.000 -0.075 0.000 0.885 182 D CB 0.189 40.952 40.800 -0.062 0.000 0.996 182 D HN 0.380 nan 8.370 nan 0.000 0.505 183 G N 0.132 108.868 108.800 -0.107 0.000 2.437 183 G HA2 0.013 3.973 3.960 0.000 0.000 0.212 183 G HA3 0.013 3.973 3.960 0.000 0.000 0.212 183 G C 1.337 176.136 174.900 -0.168 0.000 1.174 183 G CA 0.129 45.151 45.100 -0.131 0.000 0.811 183 G HN 0.219 nan 8.290 nan 0.000 0.537 184 L N 0.537 121.639 121.223 -0.201 0.000 2.966 184 L HA 0.277 4.617 4.340 0.000 0.000 0.262 184 L C -0.027 176.608 176.870 -0.391 0.000 1.165 184 L CA 0.019 54.654 54.840 -0.341 0.000 0.978 184 L CB 1.067 42.849 42.059 -0.461 0.000 1.337 184 L HN -0.048 nan 8.230 nan 0.000 0.563 185 T N -0.166 114.256 114.554 -0.219 0.000 2.771 185 T HA 0.178 4.529 4.350 0.000 0.000 0.281 185 T C -0.584 174.050 174.700 -0.110 0.000 0.982 185 T CA -0.361 61.653 62.100 -0.142 0.000 0.978 185 T CB 2.038 70.855 68.868 -0.084 0.000 0.930 185 T HN -0.030 nan 8.240 nan 0.000 0.447 186 D N 2.437 122.802 120.400 -0.059 0.000 2.383 186 D HA 0.155 4.795 4.640 0.000 0.000 0.252 186 D C 1.232 177.451 176.300 -0.135 0.000 1.166 186 D CA -0.228 53.751 54.000 -0.036 0.000 0.879 186 D CB 0.886 41.737 40.800 0.084 0.000 1.164 186 D HN 0.151 nan 8.370 nan 0.000 0.462 187 V N 4.103 123.805 119.914 -0.353 0.000 2.295 187 V HA -0.287 3.833 4.120 0.000 0.000 0.246 187 V C 1.389 177.171 176.094 -0.520 0.000 1.049 187 V CA 1.634 63.592 62.300 -0.570 0.000 1.024 187 V CB -0.918 30.364 31.823 -0.901 0.000 0.648 187 V HN 0.683 nan 8.190 nan 0.000 0.447 188 Y N 0.253 120.563 120.300 0.016 0.000 2.263 188 Y HA -0.008 4.542 4.550 0.000 0.000 0.292 188 Y C 2.395 178.307 175.900 0.020 0.000 1.130 188 Y CA 1.056 59.167 58.100 0.017 0.000 1.179 188 Y CB -0.550 37.921 38.460 0.019 0.000 0.998 188 Y HN 0.257 nan 8.280 nan 0.000 0.532 189 N N 0.234 119.014 118.700 0.133 0.000 2.392 189 N HA -0.025 4.715 4.740 0.000 0.000 0.177 189 N C -0.137 175.403 175.510 0.050 0.000 1.066 189 N CA 0.420 53.525 53.050 0.093 0.000 0.895 189 N CB 0.137 38.684 38.487 0.102 0.000 0.988 189 N HN 0.239 nan 8.380 nan 0.000 0.457 190 K N 0.999 121.410 120.400 0.019 0.000 3.150 190 K HA -0.155 4.165 4.320 0.000 0.000 0.267 190 K C -0.421 176.203 176.600 0.040 0.000 1.028 190 K CA 0.512 56.806 56.287 0.011 0.000 0.753 190 K CB -1.923 30.584 32.500 0.012 0.000 1.288 190 K HN 0.465 nan 8.250 nan 0.000 0.473 191 I N -4.174 116.428 120.570 0.053 0.000 2.994 191 I HA 0.422 4.592 4.170 0.000 0.000 0.306 191 I C 0.424 176.607 176.117 0.109 0.000 1.195 191 I CA -1.299 60.057 61.300 0.093 0.000 1.001 191 I CB 1.789 39.842 38.000 0.087 0.000 1.244 191 I HN -0.005 nan 8.210 nan 0.000 0.437 192 H N 4.160 123.268 119.070 0.064 0.000 2.771 192 H HA 0.172 4.728 4.556 0.000 0.000 0.364 192 H C 0.784 176.100 175.328 -0.020 0.000 1.133 192 H CA 0.226 56.305 56.048 0.051 0.000 1.423 192 H CB 1.367 31.217 29.762 0.147 0.000 1.425 192 H HN 0.692 nan 8.280 nan 0.000 0.606 193 M N 3.231 122.846 119.600 0.024 0.000 2.144 193 M HA -0.139 4.341 4.480 0.000 0.000 0.260 193 M C 2.313 178.607 176.300 -0.009 0.000 1.067 193 M CA 1.554 56.974 55.300 0.201 0.000 1.095 193 M CB -1.538 31.196 32.600 0.224 0.000 1.365 193 M HN 0.783 nan 8.290 nan 0.000 0.406 194 G N -0.776 107.858 108.800 -0.277 0.000 2.432 194 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 194 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 194 G C 1.718 176.165 174.900 -0.755 0.000 1.135 194 G CA 1.134 45.421 45.100 -1.354 0.000 0.767 194 G HN 0.497 nan 8.290 nan 0.000 0.550 195 S N -0.443 115.064 115.700 -0.321 0.000 2.414 195 S HA -0.100 4.370 4.470 0.000 0.000 0.227 195 S C 2.414 176.935 174.600 -0.133 0.000 1.022 195 S CA 0.882 59.020 58.200 -0.103 0.000 0.958 195 S CB -0.278 62.944 63.200 0.037 0.000 0.797 195 S HN 0.543 nan 8.310 nan 0.000 0.493 196 C N 2.031 121.256 119.300 -0.124 0.000 2.429 196 C HA 0.025 4.485 4.460 0.000 0.000 0.277 196 C C 3.040 177.806 174.990 -0.373 0.000 1.262 196 C CA 0.452 59.370 59.018 -0.168 0.000 1.733 196 C CB -1.533 26.201 27.740 -0.010 0.000 2.010 196 C HN 0.666 nan 8.230 nan 0.000 0.483 197 A N 0.712 123.220 122.820 -0.520 0.000 1.902 197 A HA -0.176 4.144 4.320 0.000 0.000 0.217 197 A C 2.125 179.502 177.584 -0.344 0.000 1.181 197 A CA 1.583 53.276 52.037 -0.572 0.000 0.623 197 A CB -0.468 17.979 19.000 -0.922 0.000 0.818 197 A HN 0.613 nan 8.150 nan 0.000 0.443 198 E N -0.135 119.903 120.200 -0.270 0.000 2.118 198 E HA -0.226 4.124 4.350 0.000 0.000 0.195 198 E C 1.836 178.364 176.600 -0.121 0.000 0.992 198 E CA 1.467 57.782 56.400 -0.142 0.000 0.804 198 E CB -0.430 29.226 29.700 -0.074 0.000 0.741 198 E HN 0.721 nan 8.360 nan 0.000 0.458 199 N N 0.229 118.847 118.700 -0.137 0.000 2.084 199 N HA -0.115 4.626 4.740 0.000 0.000 0.190 199 N C 1.717 177.154 175.510 -0.121 0.000 1.030 199 N CA 1.980 54.964 53.050 -0.110 0.000 0.849 199 N CB -0.105 38.319 38.487 -0.104 0.000 1.012 199 N HN -0.031 nan 8.380 nan 0.000 0.423 200 T N -0.274 114.176 114.554 -0.174 0.000 2.788 200 T HA -0.039 4.311 4.350 0.000 0.000 0.268 200 T C 1.805 176.432 174.700 -0.122 0.000 1.044 200 T CA 1.148 63.152 62.100 -0.160 0.000 1.139 200 T CB -0.535 68.201 68.868 -0.220 0.000 0.867 200 T HN 0.422 nan 8.240 nan 0.000 0.454 201 A N 1.754 124.501 122.820 -0.122 0.000 1.940 201 A HA -0.149 4.171 4.320 0.000 0.000 0.219 201 A C 2.264 179.811 177.584 -0.062 0.000 1.176 201 A CA 1.592 53.578 52.037 -0.085 0.000 0.631 201 A CB -0.409 18.545 19.000 -0.075 0.000 0.814 201 A HN 0.449 nan 8.150 nan 0.000 0.446 202 K N -0.208 120.155 120.400 -0.061 0.000 2.002 202 K HA -0.127 4.193 4.320 0.000 0.000 0.209 202 K C 2.102 178.676 176.600 -0.043 0.000 1.048 202 K CA 1.694 57.954 56.287 -0.044 0.000 0.930 202 K CB -0.189 32.287 32.500 -0.040 0.000 0.714 202 K HN 0.411 nan 8.250 nan 0.000 0.438 203 K N 0.566 120.935 120.400 -0.051 0.000 2.097 203 K HA -0.051 4.269 4.320 0.000 0.000 0.205 203 K C 1.792 178.366 176.600 -0.043 0.000 1.050 203 K CA 0.937 57.197 56.287 -0.044 0.000 0.938 203 K CB 0.052 32.524 32.500 -0.048 0.000 0.718 203 K HN 0.134 nan 8.250 nan 0.000 0.442 204 L N 0.941 122.132 121.223 -0.053 0.000 2.607 204 L HA 0.095 4.436 4.340 0.000 0.000 0.228 204 L C -0.436 176.407 176.870 -0.046 0.000 1.123 204 L CA -0.206 54.602 54.840 -0.052 0.000 0.890 204 L CB -0.213 41.806 42.059 -0.066 0.000 1.103 204 L HN 0.228 nan 8.230 nan 0.000 0.468 205 N N 1.425 120.100 118.700 -0.040 0.000 2.727 205 N HA -0.177 4.563 4.740 0.000 0.000 0.251 205 N C -0.451 175.039 175.510 -0.032 0.000 1.040 205 N CA 0.809 53.840 53.050 -0.032 0.000 0.712 205 N CB -1.348 37.123 38.487 -0.026 0.000 0.912 205 N HN 0.327 nan 8.380 nan 0.000 0.545 206 I N 0.495 121.042 120.570 -0.038 0.000 2.330 206 I HA 0.394 4.564 4.170 0.000 0.000 0.286 206 I C 1.009 177.114 176.117 -0.021 0.000 1.025 206 I CA -0.439 60.840 61.300 -0.034 0.000 1.197 206 I CB 1.215 39.184 38.000 -0.051 0.000 1.358 206 I HN 0.218 nan 8.210 nan 0.000 0.467 207 A N 5.349 128.163 122.820 -0.010 0.000 2.296 207 A HA 0.360 4.680 4.320 0.000 0.000 0.264 207 A C 1.436 179.028 177.584 0.013 0.000 1.097 207 A CA -0.344 51.693 52.037 0.000 0.000 0.811 207 A CB 0.480 19.481 19.000 0.002 0.000 1.072 207 A HN 0.837 nan 8.150 nan 0.000 0.495 208 R N 0.815 121.326 120.500 0.019 0.000 2.083 208 R HA -0.199 4.141 4.340 0.000 0.000 0.237 208 R C 1.678 178.000 176.300 0.037 0.000 1.137 208 R CA 2.745 58.865 56.100 0.032 0.000 0.951 208 R CB -0.595 29.724 30.300 0.030 0.000 0.851 208 R HN 0.895 nan 8.270 nan 0.000 0.434 209 N N 0.550 119.266 118.700 0.026 0.000 2.166 209 N HA -0.194 4.546 4.740 0.000 0.000 0.186 209 N C 1.255 176.783 175.510 0.030 0.000 1.019 209 N CA 2.003 55.067 53.050 0.024 0.000 0.856 209 N CB -0.494 38.002 38.487 0.015 0.000 0.993 209 N HN 0.548 nan 8.380 nan 0.000 0.426 210 E N 0.458 120.677 120.200 0.031 0.000 2.077 210 E HA -0.139 4.211 4.350 0.000 0.000 0.193 210 E C 2.108 178.754 176.600 0.077 0.000 0.989 210 E CA 1.136 57.561 56.400 0.042 0.000 0.800 210 E CB -0.137 29.578 29.700 0.024 0.000 0.746 210 E HN 0.541 nan 8.360 nan 0.000 0.452 211 Q N 0.526 120.371 119.800 0.074 0.000 2.084 211 Q HA -0.175 4.166 4.340 0.000 0.000 0.202 211 Q C 1.684 177.771 176.000 0.145 0.000 0.978 211 Q CA 1.216 57.087 55.803 0.113 0.000 0.844 211 Q CB 0.031 28.825 28.738 0.093 0.000 0.898 211 Q HN 0.224 nan 8.270 nan 0.000 0.426 212 D N 0.402 120.860 120.400 0.097 0.000 2.117 212 D HA -0.112 4.528 4.640 0.000 0.000 0.197 212 D C 1.751 178.073 176.300 0.035 0.000 0.987 212 D CA 1.295 55.339 54.000 0.073 0.000 0.829 212 D CB -0.167 40.659 40.800 0.044 0.000 0.961 212 D HN 0.254 nan 8.370 nan 0.000 0.460 213 A N -0.025 122.814 122.820 0.032 0.000 1.898 213 A HA -0.210 4.110 4.320 0.000 0.000 0.216 213 A C 2.188 179.769 177.584 -0.005 0.000 1.181 213 A CA 1.173 53.204 52.037 -0.010 0.000 0.620 213 A CB -1.045 17.959 19.000 0.006 0.000 0.819 213 A HN 0.329 nan 8.150 nan 0.000 0.442 214 Y N 0.654 120.949 120.300 -0.008 0.000 2.128 214 Y HA -0.153 4.397 4.550 0.000 0.000 0.284 214 Y C 2.677 178.589 175.900 0.021 0.000 1.154 214 Y CA 1.519 59.622 58.100 0.004 0.000 1.149 214 Y CB -0.465 38.003 38.460 0.013 0.000 0.976 214 Y HN 0.320 nan 8.280 nan 0.000 0.505 215 A N 0.372 123.274 122.820 0.137 0.000 1.877 215 A HA -0.203 4.117 4.320 0.000 0.000 0.216 215 A C 2.290 179.938 177.584 0.106 0.000 1.186 215 A CA 2.055 54.187 52.037 0.158 0.000 0.620 215 A CB -1.216 17.940 19.000 0.258 0.000 0.822 215 A HN 0.579 nan 8.150 nan 0.000 0.443 216 I N 0.125 120.653 120.570 -0.071 0.000 2.264 216 I HA -0.313 3.857 4.170 0.000 0.000 0.248 216 I C 2.411 178.384 176.117 -0.239 0.000 1.111 216 I CA 1.837 62.912 61.300 -0.376 0.000 1.382 216 I CB -0.411 37.184 38.000 -0.676 0.000 1.060 216 I HN 0.610 nan 8.210 nan 0.000 0.418 217 N N -0.046 118.515 118.700 -0.232 0.000 2.166 217 N HA -0.224 4.516 4.740 0.000 0.000 0.186 217 N C 1.913 177.291 175.510 -0.221 0.000 1.019 217 N CA 1.699 54.610 53.050 -0.231 0.000 0.856 217 N CB -0.091 38.210 38.487 -0.311 0.000 0.993 217 N HN 0.190 nan 8.380 nan 0.000 0.426 218 S N -1.210 114.306 115.700 -0.306 0.000 2.355 218 S HA -0.134 4.336 4.470 0.000 0.000 0.222 218 S C 1.696 176.256 174.600 -0.067 0.000 1.031 218 S CA 0.930 58.995 58.200 -0.226 0.000 0.993 218 S CB -0.683 62.377 63.200 -0.233 0.000 0.859 218 S HN 0.489 nan 8.310 nan 0.000 0.453 219 Y N 2.044 122.385 120.300 0.069 0.000 2.165 219 Y HA -0.130 4.420 4.550 0.000 0.000 0.286 219 Y C 3.023 179.066 175.900 0.238 0.000 1.155 219 Y CA 1.955 60.193 58.100 0.230 0.000 1.164 219 Y CB -1.145 37.570 38.460 0.424 0.000 0.978 219 Y HN 0.288 nan 8.280 nan 0.000 0.513 220 T N -0.203 114.558 114.554 0.345 0.000 2.708 220 T HA -0.190 4.160 4.350 0.000 0.000 0.266 220 T C 1.927 176.706 174.700 0.132 0.000 1.037 220 T CA 1.657 63.907 62.100 0.250 0.000 1.146 220 T CB -0.218 68.745 68.868 0.157 0.000 0.865 220 T HN 0.304 nan 8.240 nan 0.000 0.435 221 R N 0.811 121.347 120.500 0.060 0.000 2.075 221 R HA 0.037 4.377 4.340 0.000 0.000 0.232 221 R C 2.979 179.293 176.300 0.023 0.000 1.126 221 R CA 1.257 57.370 56.100 0.022 0.000 0.963 221 R CB -0.354 29.938 30.300 -0.014 0.000 0.858 221 R HN 0.224 nan 8.270 nan 0.000 0.435 222 S N 1.017 116.730 115.700 0.020 0.000 2.359 222 S HA -0.198 4.272 4.470 0.000 0.000 0.224 222 S C 1.818 176.338 174.600 -0.133 0.000 1.035 222 S CA 1.401 59.591 58.200 -0.018 0.000 1.018 222 S CB -0.120 63.055 63.200 -0.042 0.000 0.876 222 S HN 0.303 nan 8.310 nan 0.000 0.448 223 K N 1.151 121.491 120.400 -0.100 0.000 2.057 223 K HA -0.034 4.287 4.320 0.000 0.000 0.206 223 K C 2.269 178.912 176.600 0.072 0.000 1.050 223 K CA 1.109 57.370 56.287 -0.043 0.000 0.935 223 K CB -0.351 32.297 32.500 0.246 0.000 0.715 223 K HN 0.288 nan 8.250 nan 0.000 0.439 224 A N 1.130 123.990 122.820 0.068 0.000 1.908 224 A HA -0.142 4.178 4.320 0.000 0.000 0.218 224 A C 2.325 179.914 177.584 0.008 0.000 1.181 224 A CA 2.014 54.080 52.037 0.049 0.000 0.627 224 A CB -0.836 18.185 19.000 0.035 0.000 0.818 224 A HN 0.493 nan 8.150 nan 0.000 0.445 225 A N -1.620 121.180 122.820 -0.033 0.000 1.898 225 A HA -0.120 4.200 4.320 0.000 0.000 0.216 225 A C 1.982 179.445 177.584 -0.202 0.000 1.181 225 A CA 1.303 53.224 52.037 -0.193 0.000 0.620 225 A CB -0.881 17.945 19.000 -0.289 0.000 0.819 225 A HN 0.730 nan 8.150 nan 0.000 0.442 226 W N 0.199 121.542 121.300 0.071 0.000 2.333 226 W HA -0.152 4.508 4.660 0.000 0.000 0.316 226 W C 2.398 178.963 176.519 0.076 0.000 1.215 226 W CA 1.607 59.037 57.345 0.142 0.000 1.278 226 W CB -0.229 29.247 29.460 0.026 0.000 1.154 226 W HN 0.425 nan 8.180 nan 0.000 0.486 227 E N -0.445 119.913 120.200 0.263 0.000 2.118 227 E HA -0.199 4.152 4.350 0.000 0.000 0.195 227 E C 2.103 178.757 176.600 0.091 0.000 0.992 227 E CA 1.225 57.729 56.400 0.174 0.000 0.804 227 E CB -0.432 29.350 29.700 0.136 0.000 0.741 227 E HN 0.238 nan 8.360 nan 0.000 0.458 228 A N 0.270 123.105 122.820 0.024 0.000 2.235 228 A HA 0.194 4.514 4.320 0.000 0.000 0.208 228 A C 1.670 179.214 177.584 -0.067 0.000 1.172 228 A CA 0.786 52.804 52.037 -0.032 0.000 0.786 228 A CB -0.403 18.553 19.000 -0.074 0.000 0.804 228 A HN 0.328 nan 8.150 nan 0.000 0.479 229 G N -0.240 108.530 108.800 -0.051 0.000 2.176 229 G HA2 -0.293 3.668 3.960 0.000 0.000 0.252 229 G HA3 -0.293 3.668 3.960 0.000 0.000 0.252 229 G C 0.687 175.448 174.900 -0.231 0.000 1.024 229 G CA 0.683 45.742 45.100 -0.068 0.000 0.755 229 G HN 0.556 nan 8.290 nan 0.000 0.507 230 K N -1.030 119.090 120.400 -0.467 0.000 2.504 230 K HA 0.177 4.497 4.320 0.000 0.000 0.195 230 K C 0.936 177.045 176.600 -0.818 0.000 1.036 230 K CA 0.666 56.563 56.287 -0.649 0.000 0.984 230 K CB -0.037 32.008 32.500 -0.758 0.000 0.788 230 K HN 0.480 nan 8.250 nan 0.000 0.488 231 F N -0.984 118.696 119.950 -0.451 0.000 2.654 231 F HA 0.228 4.755 4.527 0.000 0.000 0.303 231 F C 1.901 177.518 175.800 -0.305 0.000 1.099 231 F CA -0.567 57.135 58.000 -0.496 0.000 1.270 231 F CB 0.083 38.472 39.000 -1.017 0.000 1.024 231 F HN -0.043 nan 8.300 nan 0.000 0.548 232 G N 0.483 109.222 108.800 -0.101 0.000 2.450 232 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 232 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 232 G C 1.635 176.505 174.900 -0.050 0.000 1.130 232 G CA 0.974 46.056 45.100 -0.029 0.000 0.760 232 G HN 0.235 nan 8.290 nan 0.000 0.557 233 N N -0.233 118.388 118.700 -0.131 0.000 2.405 233 N HA 0.025 4.765 4.740 0.000 0.000 0.175 233 N C 1.884 177.188 175.510 -0.344 0.000 1.051 233 N CA 0.649 53.593 53.050 -0.176 0.000 0.899 233 N CB 0.250 38.656 38.487 -0.135 0.000 1.000 233 N HN 0.609 nan 8.380 nan 0.000 0.451 234 E N 0.354 120.311 120.200 -0.405 0.000 2.102 234 E HA 0.036 4.386 4.350 0.000 0.000 0.190 234 E C -0.219 176.344 176.600 -0.062 0.000 0.971 234 E CA 0.394 56.573 56.400 -0.368 0.000 0.821 234 E CB 0.540 30.127 29.700 -0.188 0.000 0.777 234 E HN -0.145 nan 8.360 nan 0.000 0.460 235 V N 3.107 123.027 119.914 0.010 0.000 2.472 235 V HA 0.282 4.402 4.120 0.000 0.000 0.290 235 V C 0.210 176.358 176.094 0.089 0.000 1.037 235 V CA -0.609 61.745 62.300 0.089 0.000 0.908 235 V CB 1.313 33.257 31.823 0.202 0.000 0.985 235 V HN 0.218 nan 8.190 nan 0.000 0.454 236 I N 3.585 124.204 120.570 0.081 0.000 2.441 236 I HA 0.693 4.864 4.170 0.000 0.000 0.295 236 I C -2.485 173.675 176.117 0.073 0.000 0.994 236 I CA -2.523 58.819 61.300 0.070 0.000 1.144 236 I CB 2.116 40.146 38.000 0.051 0.000 1.314 236 I HN 0.369 nan 8.210 nan 0.000 0.445 237 P HA 0.151 nan 4.420 nan 0.000 0.272 237 P C -0.686 176.635 177.300 0.036 0.000 1.223 237 P CA -0.180 62.952 63.100 0.054 0.000 0.784 237 P CB 1.550 33.279 31.700 0.049 0.000 0.923 238 V N 2.471 122.399 119.914 0.024 0.000 2.448 238 V HA 0.276 4.396 4.120 0.000 0.000 0.295 238 V C 0.361 176.460 176.094 0.007 0.000 1.025 238 V CA -0.278 62.031 62.300 0.015 0.000 0.859 238 V CB 1.778 33.608 31.823 0.011 0.000 0.988 238 V HN 0.520 nan 8.190 nan 0.000 0.431 239 T N 4.629 119.187 114.554 0.006 0.000 2.744 239 T HA 0.444 4.794 4.350 0.000 0.000 0.291 239 T C -0.197 174.502 174.700 -0.002 0.000 0.957 239 T CA -0.214 61.887 62.100 0.002 0.000 1.002 239 T CB 1.144 70.014 68.868 0.004 0.000 0.919 239 T HN 0.360 nan 8.240 nan 0.000 0.468 240 V N 4.762 124.672 119.914 -0.007 0.000 2.350 240 V HA 0.378 4.498 4.120 0.000 0.000 0.276 240 V C 0.420 176.508 176.094 -0.010 0.000 1.028 240 V CA -0.579 61.715 62.300 -0.010 0.000 0.860 240 V CB 1.254 33.068 31.823 -0.016 0.000 0.990 240 V HN 0.909 nan 8.190 nan 0.000 0.453 241 T N 4.950 119.499 114.554 -0.009 0.000 2.791 241 T HA 0.553 4.903 4.350 0.000 0.000 0.288 241 T C -0.369 174.325 174.700 -0.009 0.000 0.999 241 T CA -0.325 61.771 62.100 -0.008 0.000 0.952 241 T CB 1.410 70.275 68.868 -0.005 0.000 0.938 241 T HN 0.329 nan 8.240 nan 0.000 0.444 242 V N 3.870 123.778 119.914 -0.010 0.000 2.448 242 V HA 0.407 4.528 4.120 0.000 0.000 0.295 242 V C 0.270 176.359 176.094 -0.009 0.000 1.025 242 V CA -1.213 61.081 62.300 -0.011 0.000 0.859 242 V CB 1.783 33.598 31.823 -0.014 0.000 0.988 242 V HN 0.671 nan 8.190 nan 0.000 0.431 243 K N 3.434 123.829 120.400 -0.008 0.000 2.473 243 K HA 0.242 4.562 4.320 0.000 0.000 0.277 243 K C 1.208 177.803 176.600 -0.007 0.000 1.052 243 K CA 1.501 57.784 56.287 -0.007 0.000 1.114 243 K CB -0.371 32.125 32.500 -0.006 0.000 0.869 243 K HN 1.183 nan 8.250 nan 0.000 0.481 244 G N 2.548 111.344 108.800 -0.007 0.000 2.168 244 G HA2 -0.248 3.712 3.960 0.000 0.000 0.263 244 G HA3 -0.248 3.712 3.960 0.000 0.000 0.263 244 G C -0.179 174.717 174.900 -0.008 0.000 0.977 244 G CA 0.238 45.334 45.100 -0.007 0.000 0.659 244 G HN 0.549 nan 8.290 nan 0.000 0.533 245 Q N 0.080 119.875 119.800 -0.008 0.000 2.351 245 Q HA 0.561 4.902 4.340 0.000 0.000 0.273 245 Q C -2.259 173.736 176.000 -0.009 0.000 1.077 245 Q CA -1.576 54.221 55.803 -0.010 0.000 0.843 245 Q CB 2.136 30.867 28.738 -0.012 0.000 1.367 245 Q HN 0.299 nan 8.270 nan 0.000 0.449 246 P HA 0.158 nan 4.420 nan 0.000 0.278 246 P C -0.757 176.538 177.300 -0.009 0.000 1.238 246 P CA -0.405 62.691 63.100 -0.008 0.000 0.794 246 P CB 0.586 32.281 31.700 -0.008 0.000 0.955 247 D N 0.535 120.931 120.400 -0.007 0.000 2.506 247 D HA 0.081 4.721 4.640 0.000 0.000 0.234 247 D C -0.143 176.152 176.300 -0.009 0.000 1.143 247 D CA 0.501 54.496 54.000 -0.007 0.000 0.871 247 D CB 0.263 41.061 40.800 -0.004 0.000 1.190 247 D HN -0.015 nan 8.370 nan 0.000 0.459 248 V N 3.001 122.908 119.914 -0.011 0.000 2.384 248 V HA 0.236 4.357 4.120 0.000 0.000 0.287 248 V C 0.131 176.218 176.094 -0.013 0.000 1.020 248 V CA -0.866 61.426 62.300 -0.015 0.000 0.850 248 V CB 1.892 33.703 31.823 -0.021 0.000 0.987 248 V HN 0.222 nan 8.190 nan 0.000 0.436 249 V N 5.934 125.841 119.914 -0.011 0.000 2.383 249 V HA 0.320 4.440 4.120 0.000 0.000 0.275 249 V C 0.045 176.130 176.094 -0.015 0.000 1.036 249 V CA -0.470 61.826 62.300 -0.007 0.000 0.889 249 V CB 1.658 33.482 31.823 0.002 0.000 0.985 249 V HN 0.629 nan 8.190 nan 0.000 0.459 250 V N 6.643 126.548 119.914 -0.015 0.000 2.348 250 V HA 0.294 4.414 4.120 0.000 0.000 0.270 250 V C 0.903 176.988 176.094 -0.015 0.000 1.037 250 V CA -0.419 61.864 62.300 -0.029 0.000 0.872 250 V CB 0.894 32.698 31.823 -0.032 0.000 1.002 250 V HN 1.043 nan 8.190 nan 0.000 0.464 251 K N 3.595 123.977 120.400 -0.030 0.000 2.391 251 K HA 0.307 4.628 4.320 0.000 0.000 0.197 251 K C 0.375 176.961 176.600 -0.024 0.000 1.087 251 K CA -0.153 56.142 56.287 0.013 0.000 1.012 251 K CB 0.903 33.426 32.500 0.039 0.000 0.925 251 K HN 0.749 nan 8.250 nan 0.000 0.547 252 E N 0.958 121.023 120.200 -0.224 0.000 2.393 252 E HA 0.229 4.580 4.350 0.000 0.000 0.273 252 E C -1.414 174.871 176.600 -0.525 0.000 0.918 252 E CA -1.056 54.935 56.400 -0.682 0.000 0.773 252 E CB 1.068 30.073 29.700 -1.158 0.000 1.275 252 E HN -0.107 nan 8.360 nan 0.000 0.451 253 D N 1.604 121.651 120.400 -0.588 0.000 2.525 253 D HA -0.069 4.571 4.640 0.000 0.000 0.235 253 D C 0.425 176.581 176.300 -0.240 0.000 1.137 253 D CA 0.571 54.449 54.000 -0.203 0.000 0.868 253 D CB 1.202 42.033 40.800 0.052 0.000 1.180 253 D HN 0.678 nan 8.370 nan 0.000 0.465 254 E N 1.331 121.440 120.200 -0.151 0.000 2.190 254 E HA -0.133 4.218 4.350 0.000 0.000 0.191 254 E C 1.245 177.744 176.600 -0.169 0.000 0.978 254 E CA 0.274 56.564 56.400 -0.184 0.000 0.839 254 E CB 0.300 29.937 29.700 -0.104 0.000 0.787 254 E HN 0.299 nan 8.360 nan 0.000 0.473 255 E N -0.161 120.015 120.200 -0.039 0.000 2.152 255 E HA -0.187 4.163 4.350 0.000 0.000 0.192 255 E C 1.757 178.423 176.600 0.110 0.000 0.983 255 E CA 1.296 57.722 56.400 0.044 0.000 0.818 255 E CB -0.353 29.400 29.700 0.087 0.000 0.758 255 E HN 0.551 nan 8.360 nan 0.000 0.467 256 Y N -0.386 119.961 120.300 0.078 0.000 2.509 256 Y HA 0.130 4.680 4.550 0.000 0.000 0.293 256 Y C 1.349 177.397 175.900 0.246 0.000 1.133 256 Y CA 0.788 59.010 58.100 0.204 0.000 1.283 256 Y CB -0.162 38.378 38.460 0.134 0.000 1.001 256 Y HN -0.131 nan 8.280 nan 0.000 0.555 257 K N 0.690 120.847 120.400 -0.405 0.000 2.400 257 K HA 0.131 4.451 4.320 0.000 0.000 0.194 257 K C 0.428 176.942 176.600 -0.143 0.000 1.033 257 K CA 0.173 56.270 56.287 -0.318 0.000 1.021 257 K CB 0.093 32.315 32.500 -0.464 0.000 0.808 257 K HN 0.209 nan 8.250 nan 0.000 0.505 258 R N 1.553 122.025 120.500 -0.047 0.000 3.701 258 R HA 0.201 4.541 4.340 0.000 0.000 0.210 258 R C -1.013 175.256 176.300 -0.051 0.000 1.598 258 R CA -0.078 56.004 56.100 -0.031 0.000 1.427 258 R CB 0.370 30.681 30.300 0.018 0.000 1.339 258 R HN -0.103 nan 8.270 nan 0.000 0.720 259 V N 0.706 120.517 119.914 -0.171 0.000 3.167 259 V HA 0.261 4.381 4.120 0.000 0.000 0.293 259 V C -1.884 174.043 176.094 -0.278 0.000 1.379 259 V CA -0.837 61.282 62.300 -0.302 0.000 1.019 259 V CB 2.819 34.189 31.823 -0.755 0.000 1.115 259 V HN 0.395 nan 8.190 nan 0.000 0.442 260 D N 3.926 124.216 120.400 -0.184 0.000 2.476 260 D HA 0.345 4.986 4.640 0.000 0.000 0.251 260 D C 0.325 176.643 176.300 0.029 0.000 1.291 260 D CA -0.358 53.559 54.000 -0.138 0.000 0.939 260 D CB 1.205 41.957 40.800 -0.079 0.000 1.221 260 D HN 0.273 nan 8.370 nan 0.000 0.567 261 F N 1.621 121.515 119.950 -0.095 0.000 2.216 261 F HA -0.135 4.392 4.527 0.000 0.000 0.300 261 F C 2.656 178.432 175.800 -0.039 0.000 1.085 261 F CA 1.140 59.099 58.000 -0.069 0.000 1.326 261 F CB -1.085 37.889 39.000 -0.043 0.000 1.027 261 F HN 0.420 nan 8.300 nan 0.000 0.497 262 S N -0.419 115.372 115.700 0.151 0.000 2.447 262 S HA -0.144 4.326 4.470 0.000 0.000 0.233 262 S C 1.724 176.357 174.600 0.054 0.000 1.006 262 S CA 0.831 59.080 58.200 0.081 0.000 0.957 262 S CB -0.437 62.792 63.200 0.048 0.000 0.773 262 S HN 0.408 nan 8.310 nan 0.000 0.507 263 K N 0.522 120.951 120.400 0.048 0.000 2.356 263 K HA 0.244 4.564 4.320 0.000 0.000 0.195 263 K C 1.836 178.459 176.600 0.038 0.000 1.037 263 K CA 0.458 56.764 56.287 0.031 0.000 1.014 263 K CB -0.152 32.356 32.500 0.013 0.000 0.815 263 K HN 0.192 nan 8.250 nan 0.000 0.507 264 V N 2.747 122.696 119.914 0.057 0.000 2.250 264 V HA -0.224 3.896 4.120 0.000 0.000 0.250 264 V C -0.919 175.201 176.094 0.043 0.000 1.060 264 V CA 2.082 64.415 62.300 0.055 0.000 1.030 264 V CB -1.029 30.830 31.823 0.059 0.000 0.643 264 V HN 0.282 nan 8.190 nan 0.000 0.445 265 P HA -0.067 nan 4.420 nan 0.000 0.242 265 P C 0.912 178.226 177.300 0.025 0.000 1.197 265 P CA 1.077 64.194 63.100 0.028 0.000 0.765 265 P CB -0.051 31.663 31.700 0.022 0.000 0.936 266 K N -0.781 119.634 120.400 0.024 0.000 2.361 266 K HA 0.193 4.513 4.320 0.000 0.000 0.194 266 K C 1.003 177.612 176.600 0.014 0.000 1.032 266 K CA -0.153 56.144 56.287 0.017 0.000 1.048 266 K CB 0.097 32.606 32.500 0.014 0.000 0.842 266 K HN 0.171 nan 8.250 nan 0.000 0.526 267 L N 2.548 123.783 121.223 0.020 0.000 2.483 267 L HA 0.024 4.364 4.340 0.000 0.000 0.276 267 L C 0.681 177.556 176.870 0.007 0.000 1.213 267 L CA -0.055 54.794 54.840 0.015 0.000 0.843 267 L CB 0.156 42.231 42.059 0.026 0.000 1.107 267 L HN 0.128 nan 8.230 nan 0.000 0.487 268 K N 1.438 121.833 120.400 -0.009 0.000 2.355 268 K HA 0.060 4.380 4.320 0.000 0.000 0.270 268 K C -0.104 176.478 176.600 -0.029 0.000 1.003 268 K CA -0.419 55.855 56.287 -0.021 0.000 0.957 268 K CB 0.706 33.184 32.500 -0.037 0.000 0.939 268 K HN 0.685 nan 8.250 nan 0.000 0.482 269 T N 1.325 115.865 114.554 -0.023 0.000 2.992 269 T HA 0.164 4.514 4.350 0.000 0.000 0.299 269 T C 1.289 175.941 174.700 -0.081 0.000 1.027 269 T CA -0.695 61.395 62.100 -0.017 0.000 1.001 269 T CB 0.292 69.172 68.868 0.020 0.000 1.005 269 T HN 0.426 nan 8.240 nan 0.000 0.599 270 V N -0.031 119.754 119.914 -0.214 0.000 2.667 270 V HA 0.064 4.184 4.120 0.000 0.000 0.252 270 V C 1.710 177.529 176.094 -0.460 0.000 1.065 270 V CA 0.824 62.886 62.300 -0.397 0.000 1.083 270 V CB -1.326 30.136 31.823 -0.602 0.000 0.692 270 V HN 0.706 nan 8.190 nan 0.000 0.468 271 F N 0.748 120.669 119.950 -0.048 0.000 2.664 271 F HA 0.363 4.890 4.527 0.000 0.000 0.296 271 F C 1.380 177.161 175.800 -0.031 0.000 1.125 271 F CA 0.460 58.425 58.000 -0.059 0.000 1.444 271 F CB 0.076 39.028 39.000 -0.081 0.000 1.114 271 F HN 0.276 nan 8.300 nan 0.000 0.576 272 Q N 0.882 120.739 119.800 0.096 0.000 2.526 272 Q HA 0.125 4.465 4.340 0.000 0.000 0.238 272 Q C 0.609 176.622 176.000 0.023 0.000 0.866 272 Q CA -0.324 55.514 55.803 0.059 0.000 0.801 272 Q CB 1.206 29.982 28.738 0.063 0.000 1.380 272 Q HN 0.376 nan 8.270 nan 0.000 0.446 273 K N 1.864 122.269 120.400 0.008 0.000 2.148 273 K HA -0.015 4.305 4.320 0.000 0.000 0.204 273 K C 0.227 176.829 176.600 0.003 0.000 1.050 273 K CA 0.907 57.193 56.287 -0.003 0.000 0.942 273 K CB 0.344 32.840 32.500 -0.007 0.000 0.724 273 K HN 0.395 nan 8.250 nan 0.000 0.446 274 E N 0.906 121.111 120.200 0.007 0.000 2.151 274 E HA 0.121 4.471 4.350 0.000 0.000 0.275 274 E C -0.984 175.621 176.600 0.009 0.000 0.936 274 E CA -0.555 55.849 56.400 0.007 0.000 0.777 274 E CB 0.756 30.459 29.700 0.006 0.000 1.108 274 E HN 0.249 nan 8.360 nan 0.000 0.401 275 N N 1.798 120.502 118.700 0.008 0.000 2.725 275 N HA -0.170 4.571 4.740 0.000 0.000 0.249 275 N C -0.284 175.233 175.510 0.011 0.000 1.103 275 N CA 1.043 54.097 53.050 0.008 0.000 0.707 275 N CB -1.280 37.209 38.487 0.004 0.000 1.043 275 N HN 0.567 nan 8.380 nan 0.000 0.553 276 G N -1.266 107.544 108.800 0.017 0.000 2.599 276 G HA2 0.436 4.396 3.960 0.000 0.000 0.264 276 G HA3 0.436 4.396 3.960 0.000 0.000 0.264 276 G C 1.006 175.925 174.900 0.031 0.000 1.200 276 G CA 0.359 45.476 45.100 0.029 0.000 0.896 276 G HN 0.341 nan 8.290 nan 0.000 0.536 277 T N -3.721 110.859 114.554 0.043 0.000 3.010 277 T HA 0.170 4.521 4.350 0.000 0.000 0.253 277 T C 0.487 175.236 174.700 0.083 0.000 0.939 277 T CA 0.057 62.184 62.100 0.046 0.000 0.910 277 T CB 0.060 68.941 68.868 0.022 0.000 1.226 277 T HN 0.289 nan 8.240 nan 0.000 0.508 278 V N 3.932 123.917 119.914 0.119 0.000 2.498 278 V HA 0.641 4.762 4.120 0.000 0.000 0.279 278 V C 0.630 176.876 176.094 0.253 0.000 1.048 278 V CA -0.060 62.370 62.300 0.216 0.000 0.967 278 V CB 0.873 32.838 31.823 0.236 0.000 0.988 278 V HN 0.807 nan 8.190 nan 0.000 0.473 279 T N 1.451 116.152 114.554 0.245 0.000 2.864 279 T HA 0.687 5.037 4.350 0.000 0.000 0.289 279 T C 0.984 175.805 174.700 0.203 0.000 1.082 279 T CA -0.041 62.154 62.100 0.158 0.000 1.009 279 T CB 1.969 70.902 68.868 0.109 0.000 1.234 279 T HN 0.615 nan 8.240 nan 0.000 0.526 280 A N 0.452 123.340 122.820 0.114 0.000 1.933 280 A HA 0.266 4.586 4.320 0.000 0.000 0.218 280 A C 2.515 180.204 177.584 0.175 0.000 1.175 280 A CA 1.984 54.099 52.037 0.130 0.000 0.628 280 A CB -1.508 17.528 19.000 0.060 0.000 0.814 280 A HN 1.295 nan 8.150 nan 0.000 0.444 281 A N 1.293 124.213 122.820 0.166 0.000 1.898 281 A HA -0.170 4.150 4.320 0.000 0.000 0.216 281 A C 1.752 179.510 177.584 0.289 0.000 1.181 281 A CA 1.880 54.048 52.037 0.218 0.000 0.620 281 A CB -0.659 18.429 19.000 0.147 0.000 0.819 281 A HN 0.760 nan 8.150 nan 0.000 0.442 282 N N -0.115 118.732 118.700 0.246 0.000 2.412 282 N HA 0.318 5.058 4.740 0.000 0.000 0.184 282 N C 0.378 176.053 175.510 0.276 0.000 1.101 282 N CA 0.725 53.930 53.050 0.259 0.000 0.881 282 N CB -0.265 38.354 38.487 0.220 0.000 0.969 282 N HN 0.411 nan 8.380 nan 0.000 0.459 283 A N 0.291 123.283 122.820 0.287 0.000 2.264 283 A HA 0.633 4.953 4.320 0.000 0.000 0.304 283 A C 0.501 178.102 177.584 0.029 0.000 1.100 283 A CA -0.407 51.757 52.037 0.212 0.000 0.839 283 A CB 0.346 19.584 19.000 0.396 0.000 1.121 283 A HN 0.434 nan 8.150 nan 0.000 0.496 284 S N 0.096 115.679 115.700 -0.195 0.000 2.596 284 S HA 0.503 4.973 4.470 0.000 0.000 0.260 284 S C 0.437 175.031 174.600 -0.011 0.000 1.336 284 S CA 0.277 58.416 58.200 -0.101 0.000 0.993 284 S CB 0.334 63.443 63.200 -0.151 0.000 0.923 284 S HN 1.317 nan 8.310 nan 0.000 0.567 285 T N -1.181 113.396 114.554 0.037 0.000 2.938 285 T HA 0.636 4.986 4.350 0.000 0.000 0.285 285 T C -0.179 174.528 174.700 0.011 0.000 1.028 285 T CA -1.156 60.969 62.100 0.042 0.000 1.005 285 T CB 0.309 69.221 68.868 0.074 0.000 1.157 285 T HN 0.570 nan 8.240 nan 0.000 0.550 286 L N 1.697 122.891 121.223 -0.049 0.000 2.305 286 L HA 0.579 4.919 4.340 0.000 0.000 0.281 286 L C -0.130 176.778 176.870 0.062 0.000 1.085 286 L CA -0.630 54.155 54.840 -0.091 0.000 0.813 286 L CB 0.338 42.164 42.059 -0.388 0.000 1.157 286 L HN 0.733 nan 8.230 nan 0.000 0.436 287 N N 0.654 119.398 118.700 0.073 0.000 2.934 287 N HA 0.483 5.223 4.740 0.000 0.000 0.253 287 N C -1.878 173.677 175.510 0.074 0.000 1.466 287 N CA -0.897 52.212 53.050 0.098 0.000 0.858 287 N CB 1.703 40.233 38.487 0.070 0.000 1.459 287 N HN 0.419 nan 8.380 nan 0.000 0.532 288 D N -0.385 120.050 120.400 0.059 0.000 2.498 288 D HA 0.746 5.386 4.640 0.000 0.000 0.247 288 D C -0.279 176.037 176.300 0.027 0.000 1.070 288 D CA -0.237 53.784 54.000 0.036 0.000 0.842 288 D CB 1.820 42.635 40.800 0.024 0.000 1.361 288 D HN 0.668 nan 8.370 nan 0.000 0.484 289 G N -0.564 108.249 108.800 0.022 0.000 2.338 289 G HA2 0.629 4.589 3.960 0.000 0.000 0.295 289 G HA3 0.629 4.589 3.960 0.000 0.000 0.295 289 G C -1.957 172.958 174.900 0.024 0.000 1.461 289 G CA -0.354 44.761 45.100 0.025 0.000 0.817 289 G HN 0.593 nan 8.290 nan 0.000 0.556 290 A N -1.022 121.816 122.820 0.029 0.000 2.539 290 A HA 1.103 5.423 4.320 0.000 0.000 0.296 290 A C -0.294 177.314 177.584 0.040 0.000 1.073 290 A CA 0.164 52.219 52.037 0.031 0.000 0.700 290 A CB 1.663 20.678 19.000 0.026 0.000 1.296 290 A HN 2.551 nan 8.150 nan 0.000 0.405 291 A N 0.012 122.858 122.820 0.042 0.000 2.515 291 A HA 0.992 5.312 4.320 0.000 0.000 0.298 291 A C -0.480 177.133 177.584 0.047 0.000 1.059 291 A CA 0.013 52.081 52.037 0.052 0.000 0.698 291 A CB 1.517 20.553 19.000 0.060 0.000 1.289 291 A HN 2.610 nan 8.150 nan 0.000 0.404 292 A N 1.044 123.895 122.820 0.051 0.000 2.520 292 A HA 0.737 5.057 4.320 0.000 0.000 0.298 292 A C -1.818 175.792 177.584 0.042 0.000 1.051 292 A CA -0.356 51.705 52.037 0.041 0.000 0.690 292 A CB 0.982 20.002 19.000 0.033 0.000 1.281 292 A HN 0.922 nan 8.150 nan 0.000 0.402 293 L N 1.306 122.546 121.223 0.027 0.000 2.362 293 L HA 0.626 4.966 4.340 0.000 0.000 0.271 293 L C -0.240 176.630 176.870 0.001 0.000 1.002 293 L CA -0.634 54.216 54.840 0.018 0.000 0.818 293 L CB 1.990 44.055 42.059 0.009 0.000 1.298 293 L HN 0.433 nan 8.230 nan 0.000 0.420 294 V N 4.163 124.075 119.914 -0.002 0.000 2.383 294 V HA 0.433 4.553 4.120 0.000 0.000 0.275 294 V C 0.020 176.102 176.094 -0.021 0.000 1.036 294 V CA -0.407 61.885 62.300 -0.013 0.000 0.889 294 V CB 1.076 32.895 31.823 -0.008 0.000 0.985 294 V HN 0.471 nan 8.190 nan 0.000 0.459 295 L N 6.211 127.415 121.223 -0.031 0.000 2.334 295 L HA 0.732 5.072 4.340 0.000 0.000 0.276 295 L C -0.235 176.617 176.870 -0.030 0.000 1.014 295 L CA -0.390 54.432 54.840 -0.031 0.000 0.815 295 L CB 1.853 43.888 42.059 -0.039 0.000 1.268 295 L HN 0.499 nan 8.230 nan 0.000 0.428 296 M N 0.826 120.412 119.600 -0.022 0.000 2.575 296 M HA 0.341 4.821 4.480 0.000 0.000 0.284 296 M C -0.289 176.003 176.300 -0.012 0.000 1.253 296 M CA -0.718 54.570 55.300 -0.019 0.000 0.861 296 M CB 2.832 35.422 32.600 -0.017 0.000 1.733 296 M HN 0.674 nan 8.290 nan 0.000 0.462 297 T N -0.710 113.837 114.554 -0.011 0.000 2.856 297 T HA 0.369 4.719 4.350 0.000 0.000 0.306 297 T C 1.143 175.838 174.700 -0.008 0.000 1.062 297 T CA -0.007 62.088 62.100 -0.007 0.000 1.083 297 T CB 1.003 69.866 68.868 -0.008 0.000 0.984 297 T HN 0.739 nan 8.240 nan 0.000 0.542 298 A N 1.585 124.401 122.820 -0.007 0.000 1.908 298 A HA -0.132 4.188 4.320 0.000 0.000 0.218 298 A C 2.073 179.651 177.584 -0.009 0.000 1.181 298 A CA 1.801 53.833 52.037 -0.009 0.000 0.627 298 A CB -0.967 18.028 19.000 -0.008 0.000 0.818 298 A HN 0.921 nan 8.150 nan 0.000 0.445 299 D N 0.030 120.426 120.400 -0.008 0.000 2.104 299 D HA -0.094 4.546 4.640 0.000 0.000 0.194 299 D C 2.248 178.544 176.300 -0.007 0.000 0.994 299 D CA 1.678 55.673 54.000 -0.007 0.000 0.830 299 D CB -0.476 40.321 40.800 -0.005 0.000 0.959 299 D HN 0.444 nan 8.370 nan 0.000 0.452 300 A N 1.000 123.815 122.820 -0.007 0.000 1.930 300 A HA 0.005 4.325 4.320 0.000 0.000 0.217 300 A C 2.323 179.901 177.584 -0.009 0.000 1.175 300 A CA 2.059 54.091 52.037 -0.008 0.000 0.627 300 A CB -0.664 18.331 19.000 -0.009 0.000 0.815 300 A HN 0.228 nan 8.150 nan 0.000 0.443 301 A N 0.069 122.882 122.820 -0.011 0.000 1.908 301 A HA -0.201 4.119 4.320 0.000 0.000 0.218 301 A C 2.082 179.659 177.584 -0.011 0.000 1.181 301 A CA 2.470 54.500 52.037 -0.012 0.000 0.627 301 A CB -0.424 18.568 19.000 -0.015 0.000 0.818 301 A HN 0.453 nan 8.150 nan 0.000 0.445 302 K N 0.192 120.586 120.400 -0.010 0.000 2.026 302 K HA -0.135 4.185 4.320 0.000 0.000 0.208 302 K C 2.190 178.785 176.600 -0.008 0.000 1.048 302 K CA 1.870 58.152 56.287 -0.009 0.000 0.929 302 K CB -0.428 32.067 32.500 -0.009 0.000 0.713 302 K HN 0.436 nan 8.250 nan 0.000 0.439 303 R N 0.034 120.530 120.500 -0.007 0.000 2.096 303 R HA -0.092 4.248 4.340 0.000 0.000 0.240 303 R C 1.804 178.101 176.300 -0.005 0.000 1.139 303 R CA 1.887 57.984 56.100 -0.005 0.000 0.952 303 R CB -0.331 29.966 30.300 -0.005 0.000 0.854 303 R HN 0.281 nan 8.270 nan 0.000 0.436 304 L N 1.023 122.242 121.223 -0.006 0.000 2.591 304 L HA 0.072 4.413 4.340 0.000 0.000 0.228 304 L C 0.028 176.894 176.870 -0.006 0.000 1.133 304 L CA -0.030 54.807 54.840 -0.006 0.000 0.880 304 L CB -0.126 41.929 42.059 -0.006 0.000 1.033 304 L HN 0.319 nan 8.230 nan 0.000 0.450 305 N N 0.706 119.402 118.700 -0.007 0.000 2.716 305 N HA -0.146 4.595 4.740 0.000 0.000 0.250 305 N C -0.110 175.395 175.510 -0.009 0.000 1.033 305 N CA 0.982 54.027 53.050 -0.008 0.000 0.727 305 N CB -1.285 37.198 38.487 -0.006 0.000 0.950 305 N HN 0.297 nan 8.380 nan 0.000 0.541 306 V N -2.837 117.071 119.914 -0.010 0.000 2.997 306 V HA 0.589 4.709 4.120 0.000 0.000 0.311 306 V C 0.924 177.009 176.094 -0.015 0.000 1.066 306 V CA -0.425 61.868 62.300 -0.011 0.000 1.039 306 V CB 1.872 33.689 31.823 -0.011 0.000 1.081 306 V HN 0.138 nan 8.190 nan 0.000 0.467 307 T N 4.204 118.748 114.554 -0.016 0.000 2.811 307 T HA 0.465 4.815 4.350 0.000 0.000 0.309 307 T C -2.432 172.250 174.700 -0.029 0.000 1.005 307 T CA -0.592 61.495 62.100 -0.022 0.000 0.955 307 T CB 0.486 69.342 68.868 -0.020 0.000 0.970 307 T HN 0.765 nan 8.240 nan 0.000 0.496 308 P HA 0.255 nan 4.420 nan 0.000 0.271 308 P C 0.600 177.866 177.300 -0.057 0.000 1.216 308 P CA -0.414 62.661 63.100 -0.041 0.000 0.776 308 P CB 0.851 32.529 31.700 -0.037 0.000 0.881 309 L N 0.903 122.081 121.223 -0.075 0.000 2.127 309 L HA 0.226 4.566 4.340 0.000 0.000 0.203 309 L C 1.054 177.861 176.870 -0.105 0.000 1.080 309 L CA 0.957 55.733 54.840 -0.106 0.000 0.768 309 L CB -0.287 41.674 42.059 -0.164 0.000 0.924 309 L HN 0.426 nan 8.230 nan 0.000 0.444 310 A N -0.047 122.720 122.820 -0.089 0.000 2.594 310 A HA 0.604 4.924 4.320 0.000 0.000 0.295 310 A C -0.944 176.609 177.584 -0.051 0.000 1.071 310 A CA -0.742 51.247 52.037 -0.081 0.000 0.685 310 A CB 1.197 20.144 19.000 -0.088 0.000 1.285 310 A HN 0.207 nan 8.150 nan 0.000 0.405 311 R N 1.335 121.809 120.500 -0.042 0.000 2.404 311 R HA 0.702 5.042 4.340 0.000 0.000 0.291 311 R C -1.106 175.205 176.300 0.019 0.000 1.025 311 R CA -0.491 55.602 56.100 -0.011 0.000 0.991 311 R CB 0.741 31.035 30.300 -0.011 0.000 1.053 311 R HN 0.527 nan 8.270 nan 0.000 0.479 312 I N 4.121 124.720 120.570 0.047 0.000 2.379 312 I HA -0.006 4.164 4.170 0.000 0.000 0.290 312 I C 0.968 177.143 176.117 0.097 0.000 1.063 312 I CA -0.348 61.011 61.300 0.098 0.000 1.351 312 I CB 1.592 39.680 38.000 0.147 0.000 1.410 312 I HN 0.606 nan 8.210 nan 0.000 0.505 313 V N 6.144 126.112 119.914 0.091 0.000 2.492 313 V HA 0.255 4.376 4.120 0.000 0.000 0.241 313 V C 0.789 176.873 176.094 -0.017 0.000 1.041 313 V CA 1.067 63.400 62.300 0.054 0.000 1.057 313 V CB -0.084 31.798 31.823 0.100 0.000 0.711 313 V HN 0.866 nan 8.190 nan 0.000 0.468 314 A N -0.071 122.742 122.820 -0.012 0.000 2.597 314 A HA 0.757 5.077 4.320 0.000 0.000 0.292 314 A C -1.602 175.968 177.584 -0.023 0.000 1.057 314 A CA -0.493 51.444 52.037 -0.167 0.000 0.674 314 A CB 1.281 20.192 19.000 -0.149 0.000 1.278 314 A HN 0.443 nan 8.150 nan 0.000 0.416 315 F N -2.023 117.932 119.950 0.008 0.000 2.686 315 F HA 0.969 5.496 4.527 0.000 0.000 0.311 315 F C -0.275 175.538 175.800 0.022 0.000 1.128 315 F CA -0.709 57.301 58.000 0.017 0.000 0.946 315 F CB 1.393 40.407 39.000 0.023 0.000 1.336 315 F HN 1.555 nan 8.300 nan 0.000 0.457 316 A N 0.554 123.536 122.820 0.271 0.000 2.604 316 A HA 0.645 4.965 4.320 0.000 0.000 0.295 316 A C -2.183 175.500 177.584 0.164 0.000 1.067 316 A CA -0.820 51.321 52.037 0.173 0.000 0.683 316 A CB 1.607 20.662 19.000 0.092 0.000 1.281 316 A HN 0.758 nan 8.150 nan 0.000 0.407 317 D N 0.430 120.909 120.400 0.132 0.000 2.248 317 D HA 0.678 5.318 4.640 0.000 0.000 0.246 317 D C -0.159 176.197 176.300 0.094 0.000 1.027 317 D CA 0.170 54.234 54.000 0.107 0.000 0.853 317 D CB 2.196 43.050 40.800 0.089 0.000 1.243 317 D HN 0.868 nan 8.370 nan 0.000 0.462 318 A N 0.484 123.364 122.820 0.101 0.000 2.479 318 A HA 0.876 5.196 4.320 0.000 0.000 0.296 318 A C -1.428 176.207 177.584 0.085 0.000 1.121 318 A CA -0.614 51.481 52.037 0.096 0.000 0.743 318 A CB 2.058 21.148 19.000 0.151 0.000 1.323 318 A HN 0.589 nan 8.150 nan 0.000 0.415 319 A N -0.073 122.777 122.820 0.051 0.000 2.520 319 A HA 0.813 5.134 4.320 0.000 0.000 0.298 319 A C -0.455 177.130 177.584 0.002 0.000 1.051 319 A CA 0.054 52.115 52.037 0.041 0.000 0.690 319 A CB 1.141 20.154 19.000 0.020 0.000 1.281 319 A HN 2.333 nan 8.150 nan 0.000 0.402 320 V N -1.216 118.711 119.914 0.021 0.000 3.105 320 V HA 0.841 4.961 4.120 0.000 0.000 0.311 320 V C -0.034 176.054 176.094 -0.010 0.000 1.287 320 V CA -0.942 61.351 62.300 -0.013 0.000 1.066 320 V CB 1.133 32.972 31.823 0.028 0.000 1.105 320 V HN 1.003 nan 8.190 nan 0.000 0.462 321 E N 1.953 122.137 120.200 -0.026 0.000 2.652 321 E HA 0.131 4.481 4.350 0.000 0.000 0.255 321 E C -1.892 174.715 176.600 0.010 0.000 0.952 321 E CA -0.762 55.619 56.400 -0.033 0.000 0.947 321 E CB 0.910 30.592 29.700 -0.031 0.000 0.912 321 E HN 0.536 nan 8.360 nan 0.000 0.489 322 P HA -0.235 nan 4.420 nan 0.000 0.217 322 P C 1.302 178.715 177.300 0.190 0.000 1.158 322 P CA 1.288 64.454 63.100 0.110 0.000 0.887 322 P CB -0.008 31.764 31.700 0.120 0.000 0.792 323 I N -1.016 119.621 120.570 0.112 0.000 2.756 323 I HA -0.161 4.009 4.170 0.000 0.000 0.262 323 I C 0.546 176.628 176.117 -0.059 0.000 1.225 323 I CA 1.469 62.808 61.300 0.065 0.000 1.472 323 I CB -0.084 37.930 38.000 0.022 0.000 1.094 323 I HN -0.148 nan 8.210 nan 0.000 0.454 324 D N 0.359 120.740 120.400 -0.033 0.000 2.358 324 D HA -0.021 4.619 4.640 0.000 0.000 0.224 324 D C 1.694 177.944 176.300 -0.083 0.000 1.123 324 D CA 0.054 53.997 54.000 -0.095 0.000 0.833 324 D CB -0.079 40.708 40.800 -0.022 0.000 0.946 324 D HN 0.439 nan 8.370 nan 0.000 0.505 325 F N 1.192 121.163 119.950 0.035 0.000 2.147 325 F HA -0.098 4.429 4.527 0.000 0.000 0.301 325 F C -1.073 174.758 175.800 0.052 0.000 1.084 325 F CA 0.651 58.683 58.000 0.053 0.000 1.268 325 F CB -2.132 36.906 39.000 0.063 0.000 1.009 325 F HN -0.033 nan 8.300 nan 0.000 0.486 326 P HA -0.178 nan 4.420 nan 0.000 0.218 326 P C 1.753 179.019 177.300 -0.057 0.000 1.146 326 P CA 2.193 65.163 63.100 -0.217 0.000 0.813 326 P CB -0.405 31.064 31.700 -0.386 0.000 0.778 327 I N -5.786 114.759 120.570 -0.042 0.000 3.860 327 I HA 0.290 4.461 4.170 0.000 0.000 0.319 327 I C 1.833 177.990 176.117 0.067 0.000 1.279 327 I CA 0.286 61.575 61.300 -0.017 0.000 1.220 327 I CB -0.563 37.430 38.000 -0.012 0.000 1.027 327 I HN -0.245 nan 8.210 nan 0.000 0.428 328 A N 2.649 125.568 122.820 0.165 0.000 1.940 328 A HA -0.045 4.275 4.320 0.000 0.000 0.219 328 A C 0.097 177.785 177.584 0.173 0.000 1.176 328 A CA 1.712 53.895 52.037 0.243 0.000 0.631 328 A CB -1.885 17.243 19.000 0.214 0.000 0.814 328 A HN 0.407 nan 8.150 nan 0.000 0.446 329 P HA -0.072 nan 4.420 nan 0.000 0.222 329 P C 1.466 178.780 177.300 0.023 0.000 1.147 329 P CA 0.890 64.041 63.100 0.084 0.000 0.790 329 P CB -0.074 31.674 31.700 0.080 0.000 0.780 330 V N -1.520 118.326 119.914 -0.112 0.000 2.295 330 V HA -0.261 3.859 4.120 0.000 0.000 0.246 330 V C 2.020 177.956 176.094 -0.263 0.000 1.049 330 V CA 1.875 64.014 62.300 -0.269 0.000 1.024 330 V CB -1.443 30.067 31.823 -0.522 0.000 0.648 330 V HN 0.065 nan 8.190 nan 0.000 0.447 331 Y N 0.639 120.965 120.300 0.043 0.000 2.263 331 Y HA -0.002 4.548 4.550 0.000 0.000 0.292 331 Y C 2.511 178.444 175.900 0.055 0.000 1.130 331 Y CA 0.949 59.074 58.100 0.041 0.000 1.179 331 Y CB -1.090 37.388 38.460 0.030 0.000 0.998 331 Y HN 0.172 nan 8.280 nan 0.000 0.532 332 A N 0.160 123.092 122.820 0.188 0.000 1.898 332 A HA -0.069 4.251 4.320 0.000 0.000 0.216 332 A C 2.454 180.113 177.584 0.125 0.000 1.181 332 A CA 1.739 53.864 52.037 0.148 0.000 0.620 332 A CB -1.178 17.906 19.000 0.139 0.000 0.819 332 A HN 0.379 nan 8.150 nan 0.000 0.442 333 A N -0.588 122.310 122.820 0.129 0.000 1.898 333 A HA -0.041 4.279 4.320 0.000 0.000 0.216 333 A C 2.421 180.081 177.584 0.126 0.000 1.181 333 A CA 1.961 54.092 52.037 0.155 0.000 0.620 333 A CB -0.832 18.338 19.000 0.284 0.000 0.819 333 A HN 0.436 nan 8.150 nan 0.000 0.442 334 S N -0.345 115.419 115.700 0.106 0.000 2.382 334 S HA -0.187 4.283 4.470 0.000 0.000 0.228 334 S C 2.002 176.645 174.600 0.072 0.000 1.027 334 S CA 1.818 60.069 58.200 0.086 0.000 0.991 334 S CB -0.421 62.828 63.200 0.081 0.000 0.823 334 S HN 0.582 nan 8.310 nan 0.000 0.469 335 M N 0.942 120.592 119.600 0.082 0.000 2.080 335 M HA -0.132 4.348 4.480 0.000 0.000 0.260 335 M C 2.354 178.667 176.300 0.022 0.000 1.068 335 M CA 1.583 56.916 55.300 0.056 0.000 1.109 335 M CB -0.734 31.907 32.600 0.069 0.000 1.342 335 M HN 0.414 nan 8.290 nan 0.000 0.405 336 V N -1.536 118.392 119.914 0.023 0.000 2.379 336 V HA -0.182 3.938 4.120 0.000 0.000 0.245 336 V C 2.054 178.120 176.094 -0.046 0.000 1.044 336 V CA 1.434 63.725 62.300 -0.015 0.000 1.036 336 V CB -1.096 30.726 31.823 -0.002 0.000 0.664 336 V HN 0.447 nan 8.190 nan 0.000 0.453 337 L N 0.292 121.496 121.223 -0.032 0.000 2.012 337 L HA -0.207 4.133 4.340 0.000 0.000 0.210 337 L C 2.896 179.737 176.870 -0.049 0.000 1.073 337 L CA 2.645 57.453 54.840 -0.054 0.000 0.748 337 L CB -0.738 41.316 42.059 -0.008 0.000 0.891 337 L HN 0.379 nan 8.230 nan 0.000 0.431 338 K N 0.040 120.428 120.400 -0.020 0.000 2.097 338 K HA -0.248 4.072 4.320 0.000 0.000 0.206 338 K C 1.807 178.386 176.600 -0.034 0.000 1.049 338 K CA 1.838 58.114 56.287 -0.019 0.000 0.933 338 K CB -0.078 32.422 32.500 0.001 0.000 0.717 338 K HN 0.166 nan 8.250 nan 0.000 0.442 339 D N 0.039 120.413 120.400 -0.042 0.000 2.144 339 D HA -0.135 4.505 4.640 0.000 0.000 0.199 339 D C 1.473 177.733 176.300 -0.067 0.000 0.984 339 D CA 1.546 55.512 54.000 -0.056 0.000 0.834 339 D CB 0.271 41.028 40.800 -0.073 0.000 0.955 339 D HN 0.160 nan 8.370 nan 0.000 0.465 340 V N -3.855 116.011 119.914 -0.080 0.000 3.376 340 V HA 0.526 4.646 4.120 0.000 0.000 0.313 340 V C 1.281 177.321 176.094 -0.090 0.000 1.393 340 V CA 0.253 62.500 62.300 -0.088 0.000 1.125 340 V CB -0.162 31.596 31.823 -0.109 0.000 1.037 340 V HN 0.213 nan 8.190 nan 0.000 0.440 341 G N 1.048 109.803 108.800 -0.074 0.000 2.198 341 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 341 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 341 G C -0.178 174.672 174.900 -0.083 0.000 1.025 341 G CA 0.774 45.836 45.100 -0.063 0.000 0.769 341 G HN 0.603 nan 8.290 nan 0.000 0.507 342 L N -0.852 120.300 121.223 -0.118 0.000 2.352 342 L HA 0.613 4.953 4.340 0.000 0.000 0.269 342 L C 0.751 177.570 176.870 -0.085 0.000 1.034 342 L CA -0.970 53.781 54.840 -0.149 0.000 0.806 342 L CB 1.404 43.288 42.059 -0.292 0.000 1.244 342 L HN 0.027 nan 8.230 nan 0.000 0.447 343 K N 0.700 121.064 120.400 -0.060 0.000 2.166 343 K HA 0.246 4.566 4.320 0.000 0.000 0.245 343 K C 0.584 177.203 176.600 0.031 0.000 0.967 343 K CA -0.809 55.475 56.287 -0.004 0.000 0.863 343 K CB 2.023 34.527 32.500 0.006 0.000 1.107 343 K HN 0.485 nan 8.250 nan 0.000 0.436 344 K N 0.529 120.993 120.400 0.107 0.000 2.152 344 K HA -0.216 4.104 4.320 0.000 0.000 0.206 344 K C 0.809 177.557 176.600 0.247 0.000 1.048 344 K CA 1.791 58.232 56.287 0.255 0.000 0.933 344 K CB -0.009 32.652 32.500 0.268 0.000 0.721 344 K HN 0.424 nan 8.250 nan 0.000 0.447 345 E N 1.363 121.646 120.200 0.139 0.000 2.265 345 E HA -0.129 4.221 4.350 0.000 0.000 0.196 345 E C 1.262 177.916 176.600 0.091 0.000 0.996 345 E CA 1.247 57.717 56.400 0.116 0.000 0.832 345 E CB -0.070 29.674 29.700 0.072 0.000 0.756 345 E HN 0.403 nan 8.360 nan 0.000 0.491 346 D N 0.000 120.428 120.400 0.047 0.000 2.348 346 D HA -0.059 4.582 4.640 0.000 0.000 0.216 346 D C 0.157 176.477 176.300 0.032 0.000 0.970 346 D CA 0.468 54.481 54.000 0.022 0.000 0.889 346 D CB 0.189 40.948 40.800 -0.069 0.000 0.912 346 D HN 0.141 nan 8.370 nan 0.000 0.524 347 I N 1.183 121.749 120.570 -0.008 0.000 2.352 347 I HA 0.122 4.292 4.170 0.000 0.000 0.290 347 I C 1.413 177.520 176.117 -0.016 0.000 1.036 347 I CA -0.529 60.696 61.300 -0.125 0.000 1.336 347 I CB 0.968 38.645 38.000 -0.539 0.000 1.407 347 I HN -0.192 nan 8.210 nan 0.000 0.497 348 A N 7.281 130.094 122.820 -0.011 0.000 1.930 348 A HA 0.175 4.495 4.320 0.000 0.000 0.215 348 A C 0.989 178.599 177.584 0.044 0.000 1.176 348 A CA 0.872 52.927 52.037 0.029 0.000 0.632 348 A CB 0.207 19.212 19.000 0.009 0.000 0.819 348 A HN 0.676 nan 8.150 nan 0.000 0.445 349 M N -1.422 118.159 119.600 -0.032 0.000 2.324 349 M HA 0.372 4.852 4.480 0.000 0.000 0.288 349 M C -2.211 174.070 176.300 -0.032 0.000 1.097 349 M CA -0.162 55.164 55.300 0.043 0.000 0.928 349 M CB 2.204 34.817 32.600 0.022 0.000 1.648 349 M HN 0.386 nan 8.290 nan 0.000 0.460 350 W N 2.264 123.599 121.300 0.057 0.000 2.529 350 W HA 0.438 5.098 4.660 0.000 0.000 0.321 350 W C -0.129 176.433 176.519 0.072 0.000 1.047 350 W CA -0.329 57.050 57.345 0.057 0.000 1.216 350 W CB 1.205 30.692 29.460 0.044 0.000 1.357 350 W HN 0.322 nan 8.180 nan 0.000 0.489 351 E N 3.029 123.395 120.200 0.276 0.000 2.101 351 E HA 0.295 4.645 4.350 0.000 0.000 0.260 351 E C -1.143 175.577 176.600 0.200 0.000 0.897 351 E CA -0.594 55.934 56.400 0.214 0.000 0.744 351 E CB 1.696 31.497 29.700 0.168 0.000 1.140 351 E HN 0.144 nan 8.360 nan 0.000 0.419 352 V N 3.675 123.696 119.914 0.178 0.000 2.311 352 V HA 0.127 4.247 4.120 0.000 0.000 0.275 352 V C 0.395 176.528 176.094 0.066 0.000 1.022 352 V CA -1.022 61.351 62.300 0.123 0.000 0.830 352 V CB 1.044 32.914 31.823 0.078 0.000 1.012 352 V HN 0.489 nan 8.190 nan 0.000 0.452 353 N N 3.777 122.504 118.700 0.045 0.000 2.411 353 N HA -0.049 4.691 4.740 0.000 0.000 0.261 353 N C 0.563 176.038 175.510 -0.059 0.000 1.248 353 N CA 0.423 53.461 53.050 -0.021 0.000 0.885 353 N CB 0.511 38.966 38.487 -0.054 0.000 1.062 353 N HN 0.682 nan 8.380 nan 0.000 0.471 354 E N 2.948 123.096 120.200 -0.087 0.000 2.515 354 E HA 0.077 4.427 4.350 0.000 0.000 0.315 354 E C 0.803 177.293 176.600 -0.184 0.000 1.523 354 E CA -0.323 56.035 56.400 -0.071 0.000 1.704 354 E CB -0.125 29.586 29.700 0.018 0.000 1.395 354 E HN 0.675 nan 8.360 nan 0.000 0.490 355 A N 1.269 123.964 122.820 -0.208 0.000 1.917 355 A HA -0.132 4.189 4.320 0.000 0.000 0.219 355 A C 0.476 177.694 177.584 -0.610 0.000 1.182 355 A CA 1.334 53.166 52.037 -0.341 0.000 0.633 355 A CB -0.019 18.969 19.000 -0.020 0.000 0.819 355 A HN 0.336 nan 8.150 nan 0.000 0.448 356 F N -3.577 116.398 119.950 0.041 0.000 2.613 356 F HA 0.401 4.928 4.527 0.000 0.000 0.310 356 F C 1.344 177.139 175.800 -0.009 0.000 1.085 356 F CA -0.339 57.689 58.000 0.047 0.000 0.945 356 F CB 1.550 40.578 39.000 0.047 0.000 1.298 356 F HN -0.120 nan 8.300 nan 0.000 0.455 357 S N 1.180 116.997 115.700 0.195 0.000 2.370 357 S HA -0.159 4.311 4.470 0.000 0.000 0.226 357 S C 2.093 176.634 174.600 -0.098 0.000 1.033 357 S CA 1.082 59.308 58.200 0.043 0.000 1.011 357 S CB -0.246 63.084 63.200 0.217 0.000 0.852 357 S HN 0.642 nan 8.310 nan 0.000 0.457 358 L N 2.306 123.548 121.223 0.032 0.000 2.021 358 L HA -0.154 4.186 4.340 0.000 0.000 0.215 358 L C 2.138 178.959 176.870 -0.081 0.000 1.074 358 L CA 2.008 56.827 54.840 -0.035 0.000 0.760 358 L CB -1.239 40.796 42.059 -0.041 0.000 0.889 358 L HN 0.218 nan 8.230 nan 0.000 0.433 359 V N -0.210 119.697 119.914 -0.011 0.000 2.287 359 V HA -0.277 3.844 4.120 0.000 0.000 0.248 359 V C 2.774 178.795 176.094 -0.122 0.000 1.053 359 V CA 1.691 63.974 62.300 -0.028 0.000 1.027 359 V CB -0.573 31.311 31.823 0.103 0.000 0.646 359 V HN 0.368 nan 8.190 nan 0.000 0.447 360 V N -0.270 119.508 119.914 -0.227 0.000 2.358 360 V HA -0.233 3.887 4.120 0.000 0.000 0.246 360 V C 2.301 178.197 176.094 -0.330 0.000 1.047 360 V CA 1.825 63.926 62.300 -0.331 0.000 1.035 360 V CB -0.646 30.811 31.823 -0.610 0.000 0.658 360 V HN 0.433 nan 8.190 nan 0.000 0.452 361 L N 0.319 121.328 121.223 -0.357 0.000 2.083 361 L HA -0.156 4.184 4.340 0.000 0.000 0.209 361 L C 2.770 179.543 176.870 -0.162 0.000 1.083 361 L CA 1.536 56.241 54.840 -0.225 0.000 0.752 361 L CB -0.837 41.124 42.059 -0.164 0.000 0.899 361 L HN 0.362 nan 8.230 nan 0.000 0.433 362 A N 0.102 122.831 122.820 -0.152 0.000 1.902 362 A HA -0.218 4.102 4.320 0.000 0.000 0.217 362 A C 2.112 179.607 177.584 -0.149 0.000 1.181 362 A CA 1.856 53.813 52.037 -0.134 0.000 0.623 362 A CB -0.651 18.273 19.000 -0.127 0.000 0.818 362 A HN 0.474 nan 8.150 nan 0.000 0.443 363 N N -0.168 118.435 118.700 -0.161 0.000 2.084 363 N HA -0.110 4.630 4.740 0.000 0.000 0.190 363 N C 1.777 177.152 175.510 -0.225 0.000 1.030 363 N CA 1.688 54.628 53.050 -0.183 0.000 0.849 363 N CB -0.290 38.102 38.487 -0.158 0.000 1.012 363 N HN 0.521 nan 8.380 nan 0.000 0.423 364 I N 1.402 121.840 120.570 -0.220 0.000 2.286 364 I HA -0.258 3.912 4.170 0.000 0.000 0.248 364 I C 2.537 178.548 176.117 -0.178 0.000 1.115 364 I CA 1.118 62.284 61.300 -0.224 0.000 1.392 364 I CB -0.143 37.755 38.000 -0.171 0.000 1.065 364 I HN 0.109 nan 8.210 nan 0.000 0.418 365 K N 0.864 121.177 120.400 -0.145 0.000 2.057 365 K HA -0.120 4.200 4.320 0.000 0.000 0.206 365 K C 2.203 178.733 176.600 -0.117 0.000 1.050 365 K CA 1.387 57.606 56.287 -0.113 0.000 0.935 365 K CB 0.032 32.474 32.500 -0.097 0.000 0.715 365 K HN 0.188 nan 8.250 nan 0.000 0.439 366 M N 0.037 119.553 119.600 -0.140 0.000 2.236 366 M HA -0.056 4.424 4.480 0.000 0.000 0.266 366 M C 1.876 178.086 176.300 -0.150 0.000 1.070 366 M CA 1.180 56.396 55.300 -0.141 0.000 1.137 366 M CB 0.081 32.578 32.600 -0.173 0.000 1.378 366 M HN 0.124 nan 8.290 nan 0.000 0.426 367 L N -0.250 120.859 121.223 -0.190 0.000 2.341 367 L HA -0.002 4.338 4.340 0.000 0.000 0.214 367 L C 0.145 176.914 176.870 -0.169 0.000 1.115 367 L CA 0.319 55.040 54.840 -0.198 0.000 0.820 367 L CB -0.153 41.719 42.059 -0.311 0.000 0.944 367 L HN 0.320 nan 8.230 nan 0.000 0.452 368 E N 1.102 121.204 120.200 -0.163 0.000 2.287 368 E HA -0.216 4.134 4.350 0.000 0.000 0.229 368 E C -0.305 176.211 176.600 -0.139 0.000 1.194 368 E CA 0.337 56.662 56.400 -0.124 0.000 0.704 368 E CB -1.774 27.879 29.700 -0.079 0.000 1.216 368 E HN 0.595 nan 8.360 nan 0.000 0.381 369 I N -2.836 117.602 120.570 -0.220 0.000 2.822 369 I HA 0.491 4.661 4.170 0.000 0.000 0.312 369 I C 0.404 176.418 176.117 -0.170 0.000 1.011 369 I CA -1.112 60.040 61.300 -0.246 0.000 1.105 369 I CB 1.276 38.930 38.000 -0.576 0.000 1.291 369 I HN -0.214 nan 8.210 nan 0.000 0.474 370 D N 4.374 124.718 120.400 -0.094 0.000 2.358 370 D HA 0.203 4.844 4.640 0.000 0.000 0.258 370 D C -1.754 174.524 176.300 -0.036 0.000 1.223 370 D CA -2.129 51.850 54.000 -0.035 0.000 0.886 370 D CB 1.395 42.208 40.800 0.021 0.000 1.120 370 D HN 0.303 nan 8.370 nan 0.000 0.482 371 P HA -0.134 nan 4.420 nan 0.000 0.221 371 P C 0.962 178.289 177.300 0.044 0.000 1.145 371 P CA 0.860 63.966 63.100 0.010 0.000 0.795 371 P CB 0.258 31.975 31.700 0.028 0.000 0.775 372 Q N -0.679 119.146 119.800 0.040 0.000 2.488 372 Q HA -0.017 4.323 4.340 0.000 0.000 0.211 372 Q C 1.267 177.313 176.000 0.077 0.000 0.967 372 Q CA 0.977 56.810 55.803 0.049 0.000 0.926 372 Q CB -0.161 28.599 28.738 0.037 0.000 0.992 372 Q HN 0.398 nan 8.270 nan 0.000 0.506 373 K N -0.053 120.410 120.400 0.105 0.000 2.373 373 K HA 0.199 4.519 4.320 0.000 0.000 0.202 373 K C -0.361 176.385 176.600 0.244 0.000 1.025 373 K CA -0.041 56.355 56.287 0.180 0.000 1.115 373 K CB 1.220 33.873 32.500 0.255 0.000 0.858 373 K HN -0.132 nan 8.250 nan 0.000 0.525 374 V N 2.405 122.422 119.914 0.171 0.000 2.448 374 V HA 0.137 4.257 4.120 0.000 0.000 0.295 374 V C -0.242 175.963 176.094 0.185 0.000 1.025 374 V CA -1.096 61.320 62.300 0.192 0.000 0.859 374 V CB 1.409 33.289 31.823 0.095 0.000 0.988 374 V HN 0.409 nan 8.190 nan 0.000 0.431 375 N N 2.683 121.503 118.700 0.200 0.000 2.714 375 N HA -0.227 4.513 4.740 0.000 0.000 0.252 375 N C 1.049 176.629 175.510 0.116 0.000 1.014 375 N CA 1.186 54.335 53.050 0.166 0.000 0.735 375 N CB -0.698 37.906 38.487 0.195 0.000 0.924 375 N HN 0.941 nan 8.380 nan 0.000 0.540 376 I N -3.215 117.430 120.570 0.126 0.000 2.361 376 I HA -0.151 4.020 4.170 0.000 0.000 0.251 376 I C 0.721 176.872 176.117 0.057 0.000 1.133 376 I CA 1.520 62.871 61.300 0.086 0.000 1.413 376 I CB -0.042 38.010 38.000 0.086 0.000 1.073 376 I HN 0.018 nan 8.210 nan 0.000 0.424 377 N N 1.906 120.651 118.700 0.075 0.000 2.380 377 N HA 0.316 5.057 4.740 0.000 0.000 0.255 377 N C 0.572 176.095 175.510 0.022 0.000 1.158 377 N CA 0.843 53.911 53.050 0.030 0.000 0.878 377 N CB 0.881 39.381 38.487 0.021 0.000 1.138 377 N HN 0.680 nan 8.380 nan 0.000 0.509 378 G N -0.725 108.079 108.800 0.006 0.000 2.698 378 G HA2 0.157 4.117 3.960 0.000 0.000 0.225 378 G HA3 0.157 4.117 3.960 0.000 0.000 0.225 378 G C -0.198 174.692 174.900 -0.015 0.000 1.345 378 G CA -0.539 44.550 45.100 -0.019 0.000 0.871 378 G HN 0.615 nan 8.290 nan 0.000 0.540 379 G N -3.227 105.552 108.800 -0.035 0.000 2.428 379 G HA2 0.723 4.683 3.960 0.000 0.000 0.305 379 G HA3 0.723 4.683 3.960 0.000 0.000 0.305 379 G C 0.884 175.751 174.900 -0.056 0.000 1.260 379 G CA 1.159 46.244 45.100 -0.025 0.000 0.853 379 G HN 2.149 nan 8.290 nan 0.000 0.480 380 A N -0.798 121.982 122.820 -0.068 0.000 2.070 380 A HA 0.223 4.543 4.320 0.000 0.000 0.220 380 A C 2.423 179.954 177.584 -0.089 0.000 1.159 380 A CA 2.346 54.326 52.037 -0.096 0.000 0.656 380 A CB -0.478 18.378 19.000 -0.240 0.000 0.800 380 A HN 1.007 nan 8.150 nan 0.000 0.453 381 V N 0.550 120.412 119.914 -0.086 0.000 2.427 381 V HA -0.203 3.917 4.120 0.000 0.000 0.248 381 V C 2.780 178.722 176.094 -0.253 0.000 1.051 381 V CA 2.402 64.653 62.300 -0.082 0.000 1.048 381 V CB -0.363 31.473 31.823 0.022 0.000 0.666 381 V HN 0.809 nan 8.190 nan 0.000 0.456 382 S N -1.566 113.880 115.700 -0.423 0.000 2.514 382 S HA 0.194 4.664 4.470 0.000 0.000 0.223 382 S C 1.667 176.163 174.600 -0.173 0.000 1.046 382 S CA 0.106 57.871 58.200 -0.725 0.000 0.914 382 S CB -0.054 62.584 63.200 -0.937 0.000 0.807 382 S HN 0.436 nan 8.310 nan 0.000 0.497 383 L N 1.514 122.692 121.223 -0.075 0.000 2.446 383 L HA 0.372 4.712 4.340 0.000 0.000 0.219 383 L C 1.342 178.233 176.870 0.035 0.000 1.116 383 L CA 0.468 55.323 54.840 0.026 0.000 0.844 383 L CB -0.753 41.305 42.059 -0.001 0.000 0.970 383 L HN 0.640 nan 8.230 nan 0.000 0.457 384 G N -0.208 108.605 108.800 0.021 0.000 2.663 384 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 384 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 384 G C -0.984 173.978 174.900 0.104 0.000 1.288 384 G CA -0.634 44.502 45.100 0.060 0.000 0.836 384 G HN 0.309 nan 8.290 nan 0.000 0.584 385 H N 0.930 119.986 119.070 -0.023 0.000 2.490 385 H HA 0.538 5.094 4.556 0.000 0.000 0.230 385 H C -2.582 172.730 175.328 -0.027 0.000 1.417 385 H CA -1.934 54.091 56.048 -0.037 0.000 1.449 385 H CB 1.072 30.789 29.762 -0.076 0.000 1.649 385 H HN 0.399 nan 8.280 nan 0.000 0.519 386 P HA 0.065 nan 4.420 nan 0.000 0.274 386 P C 1.708 178.928 177.300 -0.133 0.000 1.291 386 P CA -0.133 62.931 63.100 -0.060 0.000 0.815 386 P CB 0.096 31.798 31.700 0.004 0.000 0.897 387 I N 1.114 121.508 120.570 -0.293 0.000 2.208 387 I HA -0.125 4.045 4.170 0.000 0.000 0.245 387 I C 1.816 177.861 176.117 -0.121 0.000 1.097 387 I CA 1.890 62.950 61.300 -0.400 0.000 1.363 387 I CB -1.305 36.421 38.000 -0.456 0.000 1.051 387 I HN 0.234 nan 8.210 nan 0.000 0.413 388 G N 0.827 109.580 108.800 -0.077 0.000 2.598 388 G HA2 -0.100 3.860 3.960 0.000 0.000 0.215 388 G HA3 -0.100 3.860 3.960 0.000 0.000 0.215 388 G C 1.637 176.540 174.900 0.005 0.000 1.131 388 G CA 0.532 45.615 45.100 -0.029 0.000 0.785 388 G HN 0.429 nan 8.290 nan 0.000 0.539 389 M N 0.343 119.953 119.600 0.016 0.000 2.552 389 M HA 0.094 4.574 4.480 0.000 0.000 0.264 389 M C 2.335 178.675 176.300 0.067 0.000 1.159 389 M CA 0.749 56.073 55.300 0.039 0.000 1.176 389 M CB -0.153 32.468 32.600 0.035 0.000 1.327 389 M HN 0.152 nan 8.290 nan 0.000 0.481 390 S N 1.209 116.972 115.700 0.106 0.000 2.374 390 S HA -0.139 4.331 4.470 0.000 0.000 0.227 390 S C 1.874 176.527 174.600 0.089 0.000 1.037 390 S CA 1.635 59.910 58.200 0.126 0.000 1.024 390 S CB -1.044 62.297 63.200 0.234 0.000 0.861 390 S HN 0.753 nan 8.310 nan 0.000 0.456 391 G N 0.853 109.702 108.800 0.083 0.000 2.448 391 G HA2 -0.017 3.943 3.960 0.000 0.000 0.219 391 G HA3 -0.017 3.943 3.960 0.000 0.000 0.219 391 G C 1.421 176.355 174.900 0.056 0.000 1.127 391 G CA 0.934 46.072 45.100 0.064 0.000 0.766 391 G HN 0.605 nan 8.290 nan 0.000 0.552 392 A N 0.429 123.282 122.820 0.055 0.000 1.903 392 A HA 0.198 4.518 4.320 0.000 0.000 0.213 392 A C 2.253 179.880 177.584 0.072 0.000 1.185 392 A CA 1.385 53.454 52.037 0.053 0.000 0.628 392 A CB -0.375 18.653 19.000 0.047 0.000 0.830 392 A HN 0.317 nan 8.150 nan 0.000 0.446 393 R N 0.714 121.261 120.500 0.078 0.000 2.096 393 R HA -0.180 4.160 4.340 0.000 0.000 0.240 393 R C 2.068 178.444 176.300 0.126 0.000 1.139 393 R CA 2.227 58.383 56.100 0.094 0.000 0.952 393 R CB -0.622 29.721 30.300 0.072 0.000 0.854 393 R HN 0.694 nan 8.270 nan 0.000 0.436 394 I N -1.929 118.707 120.570 0.109 0.000 2.353 394 I HA -0.111 4.059 4.170 0.000 0.000 0.248 394 I C 1.891 178.091 176.117 0.138 0.000 1.119 394 I CA 0.888 62.269 61.300 0.135 0.000 1.417 394 I CB -0.404 37.659 38.000 0.104 0.000 1.078 394 I HN -0.071 nan 8.210 nan 0.000 0.421 395 V N 2.620 122.592 119.914 0.097 0.000 2.295 395 V HA -0.178 3.943 4.120 0.000 0.000 0.246 395 V C 2.955 179.093 176.094 0.072 0.000 1.049 395 V CA 2.314 64.655 62.300 0.068 0.000 1.024 395 V CB -1.702 30.146 31.823 0.043 0.000 0.648 395 V HN 0.632 nan 8.190 nan 0.000 0.447 396 G N -1.011 107.851 108.800 0.103 0.000 2.440 396 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 396 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 396 G C 1.464 176.494 174.900 0.217 0.000 1.154 396 G CA 1.392 46.574 45.100 0.138 0.000 0.767 396 G HN 0.645 nan 8.290 nan 0.000 0.552 397 H N 0.546 119.702 119.070 0.143 0.000 2.321 397 H HA 0.079 4.635 4.556 0.000 0.000 0.300 397 H C 2.582 177.971 175.328 0.102 0.000 1.087 397 H CA 1.424 57.567 56.048 0.157 0.000 1.319 397 H CB -0.318 29.530 29.762 0.144 0.000 1.379 397 H HN 0.267 nan 8.280 nan 0.000 0.501 398 L N -0.090 121.125 121.223 -0.013 0.000 2.013 398 L HA -0.246 4.094 4.340 0.000 0.000 0.212 398 L C 2.794 179.582 176.870 -0.136 0.000 1.073 398 L CA 2.015 56.800 54.840 -0.092 0.000 0.753 398 L CB -1.012 41.033 42.059 -0.022 0.000 0.890 398 L HN 0.555 nan 8.230 nan 0.000 0.432 399 T N -4.001 110.479 114.554 -0.124 0.000 2.759 399 T HA -0.255 4.095 4.350 0.000 0.000 0.269 399 T C 1.791 176.302 174.700 -0.316 0.000 1.042 399 T CA 1.458 63.428 62.100 -0.217 0.000 1.140 399 T CB -0.488 68.223 68.868 -0.262 0.000 0.864 399 T HN 0.392 nan 8.240 nan 0.000 0.455 400 H N 0.737 119.725 119.070 -0.136 0.000 2.415 400 H HA 0.436 4.993 4.556 0.000 0.000 0.297 400 H C 2.680 177.880 175.328 -0.213 0.000 1.048 400 H CA 1.176 57.133 56.048 -0.151 0.000 1.365 400 H CB -0.258 29.435 29.762 -0.116 0.000 1.421 400 H HN 0.587 nan 8.280 nan 0.000 0.533 401 A N 1.113 123.797 122.820 -0.226 0.000 2.030 401 A HA 0.123 4.443 4.320 0.000 0.000 0.215 401 A C 1.333 178.822 177.584 -0.158 0.000 1.164 401 A CA -0.133 51.751 52.037 -0.254 0.000 0.697 401 A CB -0.372 18.364 19.000 -0.440 0.000 0.827 401 A HN 0.109 nan 8.150 nan 0.000 0.457 402 L N 0.910 122.046 121.223 -0.145 0.000 2.483 402 L HA 0.088 4.428 4.340 0.000 0.000 0.276 402 L C 0.281 177.089 176.870 -0.103 0.000 1.213 402 L CA 0.071 54.844 54.840 -0.113 0.000 0.843 402 L CB 0.505 42.494 42.059 -0.116 0.000 1.107 402 L HN 0.246 nan 8.230 nan 0.000 0.487 403 K N 1.805 122.151 120.400 -0.089 0.000 2.087 403 K HA 0.213 4.533 4.320 0.000 0.000 0.255 403 K C -0.375 176.167 176.600 -0.097 0.000 0.988 403 K CA -0.797 55.441 56.287 -0.082 0.000 0.915 403 K CB 0.912 33.373 32.500 -0.064 0.000 1.043 403 K HN 0.478 nan 8.250 nan 0.000 0.457 404 Q N 0.382 120.129 119.800 -0.089 0.000 2.304 404 Q HA -0.098 4.242 4.340 0.000 0.000 0.315 404 Q C 0.660 176.589 176.000 -0.119 0.000 1.075 404 Q CA 1.549 57.293 55.803 -0.100 0.000 0.988 404 Q CB 0.010 28.701 28.738 -0.078 0.000 1.146 404 Q HN 0.865 nan 8.270 nan 0.000 0.383 405 G N 3.121 111.823 108.800 -0.163 0.000 2.253 405 G HA2 -0.288 3.672 3.960 0.000 0.000 0.251 405 G HA3 -0.288 3.672 3.960 0.000 0.000 0.251 405 G C -0.186 174.522 174.900 -0.320 0.000 0.998 405 G CA 0.312 45.282 45.100 -0.217 0.000 0.621 405 G HN 0.662 nan 8.290 nan 0.000 0.524 406 E N -0.137 119.917 120.200 -0.243 0.000 2.366 406 E HA 0.465 4.815 4.350 0.000 0.000 0.266 406 E C -0.603 175.815 176.600 -0.303 0.000 1.051 406 E CA -0.406 55.867 56.400 -0.211 0.000 0.884 406 E CB 0.512 30.148 29.700 -0.107 0.000 1.006 406 E HN 0.357 nan 8.360 nan 0.000 0.417 407 Y N 0.076 120.322 120.300 -0.091 0.000 2.323 407 Y HA 0.445 4.995 4.550 0.000 0.000 0.331 407 Y C 0.786 176.586 175.900 -0.167 0.000 1.092 407 Y CA -0.421 57.606 58.100 -0.122 0.000 1.150 407 Y CB 1.864 40.244 38.460 -0.133 0.000 1.200 407 Y HN 0.488 nan 8.280 nan 0.000 0.472 408 G N 3.401 112.198 108.800 -0.006 0.000 2.513 408 G HA2 0.604 4.564 3.960 0.000 0.000 0.317 408 G HA3 0.604 4.564 3.960 0.000 0.000 0.317 408 G C -1.990 172.816 174.900 -0.156 0.000 1.277 408 G CA -0.723 44.314 45.100 -0.105 0.000 0.955 408 G HN 0.629 nan 8.290 nan 0.000 0.484 409 L N 2.040 123.079 121.223 -0.307 0.000 2.349 409 L HA 0.783 5.123 4.340 0.000 0.000 0.278 409 L C 0.117 176.935 176.870 -0.087 0.000 0.996 409 L CA -0.773 53.893 54.840 -0.291 0.000 0.825 409 L CB 1.667 43.331 42.059 -0.658 0.000 1.243 409 L HN 0.628 nan 8.230 nan 0.000 0.412 410 A N 3.320 126.146 122.820 0.011 0.000 2.318 410 A HA 0.810 5.130 4.320 0.000 0.000 0.324 410 A C -0.565 177.084 177.584 0.108 0.000 1.170 410 A CA -0.303 51.785 52.037 0.084 0.000 0.810 410 A CB 1.377 20.423 19.000 0.076 0.000 1.198 410 A HN 0.681 nan 8.150 nan 0.000 0.484 411 S N 1.464 117.247 115.700 0.139 0.000 2.569 411 S HA 0.824 5.294 4.470 0.000 0.000 0.280 411 S C -0.835 173.830 174.600 0.107 0.000 1.111 411 S CA -0.574 57.704 58.200 0.131 0.000 0.887 411 S CB 1.451 64.748 63.200 0.162 0.000 1.095 411 S HN 1.389 nan 8.310 nan 0.000 0.476 412 I N 1.833 122.461 120.570 0.098 0.000 2.627 412 I HA 0.448 4.618 4.170 0.000 0.000 0.288 412 I C -0.391 175.785 176.117 0.098 0.000 1.202 412 I CA -0.683 60.666 61.300 0.083 0.000 1.050 412 I CB 1.097 39.138 38.000 0.069 0.000 1.264 412 I HN 1.227 nan 8.210 nan 0.000 0.429 413 C N 5.395 124.767 119.300 0.120 0.000 2.580 413 C HA 0.689 5.149 4.460 0.000 0.000 0.371 413 C C -0.194 174.846 174.990 0.082 0.000 1.308 413 C CA -0.303 58.814 59.018 0.165 0.000 2.428 413 C CB 0.486 28.424 27.740 0.331 0.000 2.529 413 C HN 0.885 nan 8.230 nan 0.000 0.657 414 N N 0.186 118.909 118.700 0.038 0.000 2.331 414 N HA 0.403 5.143 4.740 0.000 0.000 0.280 414 N C -0.369 175.035 175.510 -0.177 0.000 1.155 414 N CA -0.259 52.746 53.050 -0.074 0.000 0.822 414 N CB 1.666 40.144 38.487 -0.015 0.000 1.619 414 N HN 1.109 nan 8.380 nan 0.000 0.476 415 G N -0.895 107.742 108.800 -0.271 0.000 2.321 415 G HA2 0.342 4.303 3.960 0.000 0.000 0.237 415 G HA3 0.342 4.303 3.960 0.000 0.000 0.237 415 G C 1.176 176.051 174.900 -0.041 0.000 1.282 415 G CA 0.563 45.515 45.100 -0.248 0.000 0.886 415 G HN 1.436 nan 8.290 nan 0.000 0.528 416 G N 0.259 109.101 108.800 0.070 0.000 2.194 416 G HA2 0.225 4.185 3.960 0.000 0.000 0.236 416 G HA3 0.225 4.185 3.960 0.000 0.000 0.236 416 G C 1.339 176.327 174.900 0.145 0.000 0.987 416 G CA 0.857 46.068 45.100 0.184 0.000 0.635 416 G HN 2.661 nan 8.290 nan 0.000 0.520 417 G N -1.157 107.749 108.800 0.176 0.000 2.148 417 G HA2 0.315 4.275 3.960 0.000 0.000 0.203 417 G HA3 0.315 4.275 3.960 0.000 0.000 0.203 417 G C 1.152 176.141 174.900 0.148 0.000 0.993 417 G CA 0.871 46.086 45.100 0.191 0.000 0.661 417 G HN 2.013 nan 8.290 nan 0.000 0.518 418 G N -0.737 108.137 108.800 0.123 0.000 2.502 418 G HA2 0.967 4.927 3.960 0.000 0.000 0.305 418 G HA3 0.967 4.927 3.960 0.000 0.000 0.305 418 G C -0.097 174.879 174.900 0.127 0.000 1.190 418 G CA 0.161 45.323 45.100 0.103 0.000 0.933 418 G HN 1.685 nan 8.290 nan 0.000 0.503 419 A N -0.528 122.362 122.820 0.116 0.000 2.604 419 A HA 0.787 5.108 4.320 0.000 0.000 0.295 419 A C -0.474 177.172 177.584 0.104 0.000 1.067 419 A CA -0.504 51.603 52.037 0.117 0.000 0.683 419 A CB 1.472 20.556 19.000 0.140 0.000 1.281 419 A HN 0.942 nan 8.150 nan 0.000 0.407 420 S N -0.478 115.280 115.700 0.097 0.000 2.568 420 S HA 0.905 5.375 4.470 0.000 0.000 0.302 420 S C -0.238 174.427 174.600 0.108 0.000 1.082 420 S CA 0.049 58.307 58.200 0.098 0.000 1.009 420 S CB 1.780 65.023 63.200 0.072 0.000 1.069 420 S HN 1.879 nan 8.310 nan 0.000 0.500 421 A N 2.139 125.034 122.820 0.125 0.000 2.539 421 A HA 0.884 5.204 4.320 0.000 0.000 0.296 421 A C -1.157 176.516 177.584 0.148 0.000 1.073 421 A CA -0.641 51.470 52.037 0.124 0.000 0.700 421 A CB 1.631 20.704 19.000 0.122 0.000 1.296 421 A HN 0.799 nan 8.150 nan 0.000 0.405 422 M N 1.728 121.399 119.600 0.118 0.000 2.433 422 M HA 0.656 5.137 4.480 0.000 0.000 0.290 422 M C -2.331 174.012 176.300 0.072 0.000 1.173 422 M CA -0.856 54.529 55.300 0.142 0.000 0.905 422 M CB 1.908 34.582 32.600 0.124 0.000 1.692 422 M HN 0.750 nan 8.290 nan 0.000 0.462 423 L N 6.726 127.993 121.223 0.073 0.000 2.333 423 L HA 0.776 5.116 4.340 0.000 0.000 0.280 423 L C -1.266 175.647 176.870 0.071 0.000 1.004 423 L CA -0.404 54.450 54.840 0.023 0.000 0.820 423 L CB 1.534 43.577 42.059 -0.027 0.000 1.247 423 L HN 0.714 nan 8.230 nan 0.000 0.416 424 I N 1.217 121.826 120.570 0.065 0.000 2.892 424 I HA 0.631 4.802 4.170 0.000 0.000 0.306 424 I C -1.279 174.874 176.117 0.060 0.000 1.078 424 I CA -0.728 60.607 61.300 0.057 0.000 1.032 424 I CB 2.119 40.127 38.000 0.013 0.000 1.229 424 I HN 0.750 nan 8.210 nan 0.000 0.435 425 Q N 3.275 123.062 119.800 -0.021 0.000 2.321 425 Q HA 0.362 4.702 4.340 0.000 0.000 0.270 425 Q C -1.135 174.758 176.000 -0.178 0.000 1.032 425 Q CA -0.961 54.720 55.803 -0.203 0.000 0.784 425 Q CB 2.096 30.614 28.738 -0.366 0.000 1.264 425 Q HN 0.638 nan 8.270 nan 0.000 0.448 426 K N 3.414 123.695 120.400 -0.198 0.000 2.412 426 K HA 0.222 4.542 4.320 0.000 0.000 0.281 426 K C -0.888 175.623 176.600 -0.149 0.000 1.027 426 K CA 0.223 56.416 56.287 -0.156 0.000 0.989 426 K CB 0.250 32.661 32.500 -0.148 0.000 0.935 426 K HN 0.556 nan 8.250 nan 0.000 0.475 427 L N 0.000 121.154 121.223 -0.115 0.000 2.949 427 L HA 0.000 4.340 4.340 0.000 0.000 0.249 427 L CA 0.000 54.783 54.840 -0.096 0.000 0.813 427 L CB 0.000 42.013 42.059 -0.076 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502