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 2ibu_1_A DATA FIRST_RESID 37 DATA SEQUENCE PTLKEVVIVS ATRTPIGSFL GSLSLLPATK LGSIAIQGAI EKAGIPKEEV DATA SEQUENCE KEAYMGNVLQ GGEGQAPTRQ AVLGAGLPIS TPCTTINKVX 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 0.000 177.297 177.300 -0.004 0.000 1.155 37 P CA 0.000 63.102 63.100 0.004 0.000 0.800 37 P CB 0.000 31.705 31.700 0.009 0.000 0.726 38 T N 1.663 116.213 114.554 -0.007 0.000 2.909 38 T HA 0.440 4.791 4.350 0.000 0.000 0.286 38 T C 0.578 175.267 174.700 -0.018 0.000 1.002 38 T CA -0.567 61.526 62.100 -0.012 0.000 1.074 38 T CB 0.445 69.307 68.868 -0.009 0.000 0.984 38 T HN 0.214 nan 8.240 nan 0.000 0.495 39 L N 3.128 124.338 121.223 -0.022 0.000 2.499 39 L HA 0.179 4.519 4.340 0.000 0.000 0.273 39 L C 0.884 177.742 176.870 -0.019 0.000 1.195 39 L CA 0.108 54.932 54.840 -0.026 0.000 0.882 39 L CB 0.119 42.162 42.059 -0.027 0.000 1.133 39 L HN 0.483 nan 8.230 nan 0.000 0.483 40 K N 2.851 123.240 120.400 -0.020 0.000 2.185 40 K HA 0.196 4.516 4.320 0.000 0.000 0.271 40 K C -0.114 176.485 176.600 -0.002 0.000 1.013 40 K CA -0.566 55.714 56.287 -0.011 0.000 0.943 40 K CB 1.141 33.633 32.500 -0.014 0.000 0.998 40 K HN 0.502 nan 8.250 nan 0.000 0.468 41 E N 1.956 122.156 120.200 -0.000 0.000 2.331 41 E HA 0.161 4.511 4.350 0.000 0.000 0.272 41 E C -1.157 175.450 176.600 0.013 0.000 1.036 41 E CA -0.596 55.808 56.400 0.007 0.000 0.864 41 E CB 1.022 30.722 29.700 0.001 0.000 1.035 41 E HN 0.168 nan 8.360 nan 0.000 0.408 42 V N 5.017 124.948 119.914 0.028 0.000 2.513 42 V HA 0.363 4.483 4.120 0.000 0.000 0.299 42 V C -0.084 176.022 176.094 0.019 0.000 1.035 42 V CA -0.716 61.602 62.300 0.029 0.000 0.889 42 V CB 1.394 33.252 31.823 0.059 0.000 0.988 42 V HN 0.594 nan 8.190 nan 0.000 0.440 43 V N 2.736 122.650 119.914 0.002 0.000 2.864 43 V HA 0.681 4.801 4.120 0.000 0.000 0.314 43 V C -0.507 175.576 176.094 -0.019 0.000 1.073 43 V CA -0.903 61.391 62.300 -0.011 0.000 0.956 43 V CB 2.050 33.861 31.823 -0.020 0.000 1.023 43 V HN 0.662 nan 8.190 nan 0.000 0.435 44 I N 3.215 123.767 120.570 -0.030 0.000 2.325 44 I HA 0.293 4.463 4.170 0.000 0.000 0.291 44 I C 0.880 176.966 176.117 -0.051 0.000 1.019 44 I CA -0.303 60.972 61.300 -0.042 0.000 1.302 44 I CB 1.766 39.733 38.000 -0.054 0.000 1.401 44 I HN 0.536 nan 8.210 nan 0.000 0.485 45 V N 3.971 123.861 119.914 -0.040 0.000 2.825 45 V HA 0.033 4.153 4.120 0.000 0.000 0.246 45 V C 0.713 176.786 176.094 -0.034 0.000 1.068 45 V CA 0.809 63.088 62.300 -0.036 0.000 1.088 45 V CB -0.061 31.749 31.823 -0.023 0.000 0.733 45 V HN 0.880 nan 8.190 nan 0.000 0.468 46 S N -0.950 114.734 115.700 -0.026 0.000 2.588 46 S HA 0.851 5.321 4.470 0.000 0.000 0.269 46 S C -0.976 173.632 174.600 0.013 0.000 1.157 46 S CA -0.118 58.081 58.200 -0.001 0.000 0.824 46 S CB 2.378 65.597 63.200 0.032 0.000 1.126 46 S HN 0.840 nan 8.310 nan 0.000 0.464 47 A N 1.083 123.956 122.820 0.087 0.000 2.456 47 A HA 0.798 5.118 4.320 0.000 0.000 0.288 47 A C -0.629 177.105 177.584 0.249 0.000 1.042 47 A CA -0.600 51.517 52.037 0.134 0.000 0.738 47 A CB 1.345 20.393 19.000 0.080 0.000 1.266 47 A HN 0.934 nan 8.150 nan 0.000 0.407 48 T N 1.790 116.431 114.554 0.146 0.000 2.909 48 T HA 0.803 5.154 4.350 0.000 0.000 0.299 48 T C -0.389 174.364 174.700 0.089 0.000 1.073 48 T CA -0.701 61.468 62.100 0.114 0.000 0.999 48 T CB 1.772 70.690 68.868 0.084 0.000 1.098 48 T HN 1.014 nan 8.240 nan 0.000 0.477 49 R N -0.613 119.934 120.500 0.078 0.000 2.774 49 R HA 0.766 5.106 4.340 0.000 0.000 0.272 49 R C -0.285 176.053 176.300 0.063 0.000 1.000 49 R CA -1.024 55.117 56.100 0.067 0.000 0.906 49 R CB 0.741 31.082 30.300 0.068 0.000 1.227 49 R HN 0.672 nan 8.270 nan 0.000 0.468 50 T N -0.767 113.820 114.554 0.054 0.000 2.813 50 T HA 0.331 4.682 4.350 0.000 0.000 0.297 50 T C -2.066 172.671 174.700 0.062 0.000 1.036 50 T CA -1.279 60.852 62.100 0.052 0.000 1.044 50 T CB 0.598 69.488 68.868 0.036 0.000 0.993 50 T HN 0.392 nan 8.240 nan 0.000 0.535 51 P HA 0.275 nan 4.420 nan 0.000 0.271 51 P C -0.514 176.806 177.300 0.033 0.000 1.233 51 P CA -0.326 62.809 63.100 0.059 0.000 0.789 51 P CB 0.252 31.958 31.700 0.009 0.000 0.951 52 I N 0.793 121.381 120.570 0.029 0.000 2.315 52 I HA 0.352 4.523 4.170 0.000 0.000 0.291 52 I C 1.104 177.230 176.117 0.015 0.000 1.006 52 I CA -0.083 61.234 61.300 0.028 0.000 1.265 52 I CB 0.964 38.987 38.000 0.039 0.000 1.387 52 I HN 0.309 nan 8.210 nan 0.000 0.475 53 G N 3.965 112.776 108.800 0.018 0.000 2.425 53 G HA2 0.408 4.368 3.960 0.000 0.000 0.302 53 G HA3 0.408 4.368 3.960 0.000 0.000 0.302 53 G C -0.319 174.605 174.900 0.039 0.000 1.159 53 G CA -0.316 44.791 45.100 0.011 0.000 0.865 53 G HN 0.558 nan 8.290 nan 0.000 0.515 54 S N -0.190 115.531 115.700 0.036 0.000 2.603 54 S HA 0.238 4.708 4.470 0.000 0.000 0.268 54 S C -0.086 174.590 174.600 0.127 0.000 1.317 54 S CA -0.395 57.855 58.200 0.083 0.000 1.012 54 S CB 0.719 63.955 63.200 0.060 0.000 0.926 54 S HN 0.434 nan 8.310 nan 0.000 0.539 55 F N 2.825 122.778 119.950 0.004 0.000 2.590 55 F HA 0.104 4.631 4.527 0.000 0.000 0.389 55 F C 0.992 176.792 175.800 -0.000 0.000 1.049 55 F CA -0.224 57.778 58.000 0.002 0.000 1.199 55 F CB -0.882 38.125 39.000 0.012 0.000 1.058 55 F HN 0.515 nan 8.300 nan 0.000 0.556 56 L N 4.375 125.329 121.223 -0.448 0.000 4.232 56 L HA -0.295 4.045 4.340 0.000 0.000 0.415 56 L C 0.983 177.758 176.870 -0.158 0.000 1.168 56 L CA 0.471 55.089 54.840 -0.370 0.000 0.966 56 L CB -2.342 39.439 42.059 -0.464 0.000 2.052 56 L HN 0.810 nan 8.230 nan 0.000 0.887 57 G N -0.163 108.584 108.800 -0.088 0.000 3.075 57 G HA2 0.377 4.337 3.960 0.000 0.000 0.156 57 G HA3 0.377 4.337 3.960 0.000 0.000 0.156 57 G C 1.036 175.907 174.900 -0.049 0.000 1.403 57 G CA 0.442 45.512 45.100 -0.051 0.000 1.033 57 G HN 0.298 nan 8.290 nan 0.000 0.589 58 S N -0.683 114.992 115.700 -0.041 0.000 2.419 58 S HA 0.013 4.484 4.470 0.000 0.000 0.233 58 S C 1.784 176.364 174.600 -0.034 0.000 1.016 58 S CA 0.951 59.126 58.200 -0.042 0.000 0.974 58 S CB -0.226 62.945 63.200 -0.049 0.000 0.786 58 S HN 0.266 nan 8.310 nan 0.000 0.492 59 L N 1.903 123.109 121.223 -0.028 0.000 2.857 59 L HA 0.277 4.618 4.340 0.000 0.000 0.249 59 L C 1.982 178.837 176.870 -0.025 0.000 1.172 59 L CA 0.334 55.161 54.840 -0.020 0.000 0.980 59 L CB -0.027 42.027 42.059 -0.008 0.000 1.299 59 L HN 0.393 nan 8.230 nan 0.000 0.535 60 S N -0.370 115.305 115.700 -0.042 0.000 2.474 60 S HA -0.051 4.419 4.470 0.000 0.000 0.235 60 S C 1.683 176.252 174.600 -0.052 0.000 0.997 60 S CA 0.587 58.751 58.200 -0.061 0.000 0.949 60 S CB -0.242 62.893 63.200 -0.108 0.000 0.766 60 S HN 0.445 nan 8.310 nan 0.000 0.517 61 L N 0.443 121.641 121.223 -0.040 0.000 2.395 61 L HA 0.266 4.606 4.340 0.000 0.000 0.218 61 L C 0.366 177.222 176.870 -0.022 0.000 1.130 61 L CA 0.367 55.187 54.840 -0.032 0.000 0.826 61 L CB -0.259 41.783 42.059 -0.028 0.000 0.941 61 L HN 0.283 nan 8.230 nan 0.000 0.451 62 L N 1.606 122.818 121.223 -0.018 0.000 2.275 62 L HA 0.363 4.703 4.340 0.000 0.000 0.288 62 L C -2.052 174.813 176.870 -0.008 0.000 1.046 62 L CA -2.027 52.807 54.840 -0.010 0.000 0.805 62 L CB 0.955 43.010 42.059 -0.006 0.000 1.193 62 L HN -0.193 nan 8.230 nan 0.000 0.426 63 P HA 0.037 nan 4.420 nan 0.000 0.272 63 P C 0.376 177.676 177.300 -0.000 0.000 1.230 63 P CA -0.263 62.834 63.100 -0.004 0.000 0.788 63 P CB 1.112 32.810 31.700 -0.003 0.000 0.949 64 A N 2.441 125.261 122.820 0.000 0.000 1.927 64 A HA -0.226 4.094 4.320 0.000 0.000 0.220 64 A C 2.088 179.676 177.584 0.006 0.000 1.185 64 A CA 2.922 54.961 52.037 0.003 0.000 0.639 64 A CB -2.161 16.839 19.000 0.000 0.000 0.820 64 A HN 0.703 nan 8.150 nan 0.000 0.451 65 T N -2.231 112.326 114.554 0.005 0.000 2.867 65 T HA -0.128 4.222 4.350 0.000 0.000 0.268 65 T C 1.802 176.508 174.700 0.009 0.000 1.057 65 T CA 1.684 63.789 62.100 0.008 0.000 1.136 65 T CB -0.170 68.702 68.868 0.007 0.000 0.874 65 T HN 0.404 nan 8.240 nan 0.000 0.466 66 K N 1.473 121.877 120.400 0.007 0.000 2.057 66 K HA 0.173 4.493 4.320 0.000 0.000 0.206 66 K C 2.201 178.807 176.600 0.010 0.000 1.050 66 K CA 1.019 57.311 56.287 0.007 0.000 0.935 66 K CB -0.891 31.611 32.500 0.004 0.000 0.715 66 K HN 0.436 nan 8.250 nan 0.000 0.439 67 L N -0.165 121.064 121.223 0.010 0.000 2.042 67 L HA -0.144 4.196 4.340 0.000 0.000 0.210 67 L C 2.450 179.331 176.870 0.019 0.000 1.076 67 L CA 1.600 56.449 54.840 0.015 0.000 0.749 67 L CB -1.109 40.959 42.059 0.014 0.000 0.893 67 L HN 0.477 nan 8.230 nan 0.000 0.432 68 G N -0.720 108.090 108.800 0.017 0.000 2.446 68 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 68 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 68 G C 1.723 176.635 174.900 0.020 0.000 1.168 68 G CA 1.030 46.142 45.100 0.020 0.000 0.771 68 G HN 0.372 nan 8.290 nan 0.000 0.551 69 S N 0.571 116.281 115.700 0.017 0.000 2.370 69 S HA -0.090 4.380 4.470 0.000 0.000 0.226 69 S C 2.284 176.895 174.600 0.018 0.000 1.033 69 S CA 1.122 59.332 58.200 0.016 0.000 1.011 69 S CB -0.256 62.952 63.200 0.013 0.000 0.852 69 S HN 0.398 nan 8.310 nan 0.000 0.457 70 I N 1.661 122.242 120.570 0.019 0.000 2.127 70 I HA -0.249 3.921 4.170 0.000 0.000 0.241 70 I C 2.740 178.873 176.117 0.027 0.000 1.075 70 I CA 1.238 62.551 61.300 0.021 0.000 1.334 70 I CB -0.555 37.458 38.000 0.021 0.000 1.040 70 I HN 0.280 nan 8.210 nan 0.000 0.405 71 A N 0.923 123.761 122.820 0.029 0.000 1.877 71 A HA -0.178 4.142 4.320 0.000 0.000 0.216 71 A C 2.306 179.910 177.584 0.033 0.000 1.186 71 A CA 1.566 53.624 52.037 0.035 0.000 0.620 71 A CB -0.842 18.181 19.000 0.038 0.000 0.822 71 A HN 0.380 nan 8.150 nan 0.000 0.443 72 I N -0.771 119.815 120.570 0.027 0.000 2.179 72 I HA -0.311 3.859 4.170 0.000 0.000 0.242 72 I C 2.819 178.948 176.117 0.020 0.000 1.088 72 I CA 1.890 63.203 61.300 0.022 0.000 1.357 72 I CB -0.349 37.661 38.000 0.018 0.000 1.051 72 I HN 0.546 nan 8.210 nan 0.000 0.409 73 Q N 1.031 120.843 119.800 0.020 0.000 2.096 73 Q HA -0.185 4.156 4.340 0.000 0.000 0.204 73 Q C 2.173 178.187 176.000 0.023 0.000 0.982 73 Q CA 2.199 58.013 55.803 0.018 0.000 0.850 73 Q CB -0.405 28.343 28.738 0.017 0.000 0.901 73 Q HN 0.518 nan 8.270 nan 0.000 0.422 74 G N -0.032 108.785 108.800 0.028 0.000 2.418 74 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 74 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 74 G C 1.465 176.388 174.900 0.038 0.000 1.158 74 G CA 0.774 45.895 45.100 0.034 0.000 0.771 74 G HN 0.519 nan 8.290 nan 0.000 0.545 75 A N 0.655 123.498 122.820 0.039 0.000 1.898 75 A HA 0.080 4.400 4.320 0.000 0.000 0.216 75 A C 2.389 179.990 177.584 0.028 0.000 1.181 75 A CA 1.211 53.272 52.037 0.040 0.000 0.620 75 A CB -0.326 18.696 19.000 0.037 0.000 0.819 75 A HN 0.371 nan 8.150 nan 0.000 0.442 76 I N -0.547 120.035 120.570 0.020 0.000 2.226 76 I HA -0.254 3.916 4.170 0.000 0.000 0.245 76 I C 2.518 178.645 176.117 0.015 0.000 1.100 76 I CA 1.575 62.883 61.300 0.013 0.000 1.374 76 I CB -0.372 37.633 38.000 0.009 0.000 1.057 76 I HN 0.411 nan 8.210 nan 0.000 0.413 77 E N 0.710 120.922 120.200 0.019 0.000 2.058 77 E HA -0.222 4.128 4.350 0.000 0.000 0.194 77 E C 2.157 178.771 176.600 0.023 0.000 0.997 77 E CA 1.041 57.453 56.400 0.020 0.000 0.801 77 E CB 0.035 29.748 29.700 0.021 0.000 0.746 77 E HN 0.295 nan 8.360 nan 0.000 0.450 78 K N 0.206 120.625 120.400 0.031 0.000 2.147 78 K HA -0.090 4.231 4.320 0.000 0.000 0.205 78 K C 2.012 178.630 176.600 0.030 0.000 1.049 78 K CA 1.025 57.336 56.287 0.039 0.000 0.936 78 K CB -0.191 32.347 32.500 0.062 0.000 0.722 78 K HN 0.087 nan 8.250 nan 0.000 0.446 79 A N 0.405 123.239 122.820 0.022 0.000 2.066 79 A HA 0.091 4.411 4.320 0.000 0.000 0.218 79 A C 1.435 179.023 177.584 0.007 0.000 1.157 79 A CA 1.363 53.407 52.037 0.011 0.000 0.670 79 A CB -0.399 18.604 19.000 0.005 0.000 0.804 79 A HN 0.402 nan 8.150 nan 0.000 0.453 80 G N -0.576 108.230 108.800 0.009 0.000 2.182 80 G HA2 -0.196 3.764 3.960 0.000 0.000 0.248 80 G HA3 -0.196 3.764 3.960 0.000 0.000 0.248 80 G C 0.069 174.971 174.900 0.003 0.000 1.042 80 G CA 0.394 45.498 45.100 0.006 0.000 0.775 80 G HN 1.480 nan 8.290 nan 0.000 0.501 81 I N -2.984 117.588 120.570 0.003 0.000 2.846 81 I HA 0.849 5.019 4.170 0.000 0.000 0.307 81 I C -2.350 173.767 176.117 0.001 0.000 1.053 81 I CA -3.340 57.960 61.300 0.000 0.000 1.050 81 I CB 1.843 39.842 38.000 -0.003 0.000 1.239 81 I HN -0.119 nan 8.210 nan 0.000 0.439 82 P HA 0.228 nan 4.420 nan 0.000 0.271 82 P C -0.184 177.116 177.300 -0.000 0.000 1.216 82 P CA -0.368 62.733 63.100 0.001 0.000 0.776 82 P CB 0.702 32.402 31.700 -0.000 0.000 0.881 83 K N 1.272 121.673 120.400 0.001 0.000 2.152 83 K HA -0.201 4.119 4.320 0.000 0.000 0.206 83 K C 1.354 177.953 176.600 -0.002 0.000 1.048 83 K CA 1.540 57.827 56.287 0.000 0.000 0.933 83 K CB -0.101 32.400 32.500 0.002 0.000 0.721 83 K HN 0.458 nan 8.250 nan 0.000 0.447 84 E N 0.813 121.012 120.200 -0.002 0.000 2.265 84 E HA -0.143 4.207 4.350 0.000 0.000 0.196 84 E C 1.585 178.182 176.600 -0.005 0.000 0.996 84 E CA 0.771 57.169 56.400 -0.003 0.000 0.832 84 E CB 0.026 29.725 29.700 -0.001 0.000 0.756 84 E HN 0.191 nan 8.360 nan 0.000 0.491 85 E N 0.066 120.263 120.200 -0.006 0.000 2.208 85 E HA -0.037 4.313 4.350 0.000 0.000 0.193 85 E C 0.082 176.674 176.600 -0.013 0.000 0.988 85 E CA 0.236 56.631 56.400 -0.008 0.000 0.828 85 E CB 0.111 29.806 29.700 -0.008 0.000 0.763 85 E HN 0.068 nan 8.360 nan 0.000 0.478 86 V N 3.228 123.134 119.914 -0.015 0.000 2.446 86 V HA -0.037 4.083 4.120 0.000 0.000 0.276 86 V C 1.340 177.418 176.094 -0.026 0.000 1.030 86 V CA 0.299 62.584 62.300 -0.024 0.000 1.033 86 V CB 0.928 32.738 31.823 -0.022 0.000 0.993 86 V HN 0.003 nan 8.190 nan 0.000 0.477 87 K N 3.203 123.582 120.400 -0.036 0.000 2.242 87 K HA 0.235 4.555 4.320 0.000 0.000 0.200 87 K C 0.618 177.194 176.600 -0.040 0.000 1.050 87 K CA 0.523 56.791 56.287 -0.031 0.000 0.981 87 K CB 0.554 33.038 32.500 -0.028 0.000 0.795 87 K HN 0.820 nan 8.250 nan 0.000 0.477 88 E N -1.246 118.910 120.200 -0.073 0.000 2.401 88 E HA 0.542 4.893 4.350 0.000 0.000 0.280 88 E C -1.983 174.530 176.600 -0.144 0.000 1.039 88 E CA -0.594 55.751 56.400 -0.091 0.000 0.814 88 E CB 1.947 31.576 29.700 -0.118 0.000 1.275 88 E HN 0.001 nan 8.360 nan 0.000 0.448 89 A N 2.218 124.981 122.820 -0.095 0.000 2.422 89 A HA 0.702 5.022 4.320 0.000 0.000 0.302 89 A C -2.020 175.626 177.584 0.102 0.000 1.041 89 A CA -0.515 51.486 52.037 -0.061 0.000 0.708 89 A CB 0.956 19.959 19.000 0.005 0.000 1.257 89 A HN 0.423 nan 8.150 nan 0.000 0.414 90 Y N 1.752 122.049 120.300 -0.005 0.000 2.350 90 Y HA 0.647 5.197 4.550 0.000 0.000 0.338 90 Y C -0.121 175.773 175.900 -0.010 0.000 0.961 90 Y CA -1.865 56.230 58.100 -0.009 0.000 1.100 90 Y CB 1.893 40.343 38.460 -0.016 0.000 1.179 90 Y HN 0.514 nan 8.280 nan 0.000 0.454 91 M N 2.415 122.101 119.600 0.144 0.000 2.321 91 M HA 0.449 4.929 4.480 0.000 0.000 0.315 91 M C 0.469 176.793 176.300 0.039 0.000 1.052 91 M CA -0.799 54.546 55.300 0.075 0.000 0.936 91 M CB 1.850 34.480 32.600 0.052 0.000 1.639 91 M HN 0.787 nan 8.290 nan 0.000 0.433 92 G N 2.328 111.144 108.800 0.028 0.000 2.442 92 G HA2 0.362 4.322 3.960 0.000 0.000 0.249 92 G HA3 0.362 4.322 3.960 0.000 0.000 0.249 92 G C -0.331 174.568 174.900 -0.000 0.000 1.263 92 G CA -0.013 45.090 45.100 0.006 0.000 0.846 92 G HN 0.731 nan 8.290 nan 0.000 0.555 93 N N 1.175 119.867 118.700 -0.014 0.000 3.063 93 N HA 0.033 4.774 4.740 0.000 0.000 0.242 93 N C 0.349 175.840 175.510 -0.031 0.000 1.146 93 N CA -0.559 52.480 53.050 -0.019 0.000 0.974 93 N CB 1.267 39.748 38.487 -0.011 0.000 1.584 93 N HN 0.095 nan 8.380 nan 0.000 0.636 94 V N 2.526 122.413 119.914 -0.045 0.000 2.535 94 V HA 0.163 4.283 4.120 0.000 0.000 0.246 94 V C 0.875 176.937 176.094 -0.052 0.000 1.045 94 V CA 1.064 63.331 62.300 -0.055 0.000 1.058 94 V CB -0.215 31.561 31.823 -0.079 0.000 0.689 94 V HN 0.594 nan 8.190 nan 0.000 0.461 95 L N 0.759 121.952 121.223 -0.050 0.000 2.426 95 L HA 0.347 4.688 4.340 0.000 0.000 0.255 95 L C 0.856 177.706 176.870 -0.034 0.000 1.080 95 L CA 0.080 54.891 54.840 -0.048 0.000 0.960 95 L CB 0.961 42.987 42.059 -0.055 0.000 1.326 95 L HN 0.200 nan 8.230 nan 0.000 0.441 96 Q N 1.219 121.002 119.800 -0.029 0.000 2.424 96 Q HA 0.108 4.449 4.340 0.000 0.000 0.204 96 Q C 1.297 177.287 176.000 -0.017 0.000 0.933 96 Q CA -0.055 55.736 55.803 -0.021 0.000 0.929 96 Q CB 0.549 29.275 28.738 -0.019 0.000 1.037 96 Q HN 0.729 nan 8.270 nan 0.000 0.511 97 G N 0.041 108.830 108.800 -0.020 0.000 2.254 97 G HA2 0.274 4.234 3.960 0.000 0.000 0.253 97 G HA3 0.274 4.234 3.960 0.000 0.000 0.253 97 G C 0.868 175.762 174.900 -0.011 0.000 1.246 97 G CA 0.313 45.405 45.100 -0.014 0.000 0.946 97 G HN 0.346 nan 8.290 nan 0.000 0.474 98 G N 1.962 110.759 108.800 -0.004 0.000 2.179 98 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 98 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 98 G C 0.906 175.805 174.900 -0.002 0.000 0.977 98 G CA 0.632 45.731 45.100 -0.001 0.000 0.641 98 G HN 0.690 nan 8.290 nan 0.000 0.533 99 E N 0.477 120.674 120.200 -0.004 0.000 2.427 99 E HA 0.375 4.725 4.350 0.000 0.000 0.196 99 E C 1.535 178.135 176.600 -0.001 0.000 1.028 99 E CA 0.453 56.851 56.400 -0.003 0.000 0.864 99 E CB 0.031 29.729 29.700 -0.005 0.000 0.813 99 E HN 1.613 nan 8.360 nan 0.000 0.514 100 G N 1.651 110.451 108.800 -0.000 0.000 2.712 100 G HA2 -0.280 3.680 3.960 0.000 0.000 0.683 100 G HA3 -0.280 3.680 3.960 0.000 0.000 0.683 100 G C -0.691 174.209 174.900 0.001 0.000 1.320 100 G CA -0.635 44.466 45.100 0.001 0.000 0.847 100 G HN 0.189 nan 8.290 nan 0.000 0.553 101 Q N 0.174 119.975 119.800 0.002 0.000 2.330 101 Q HA 0.463 4.803 4.340 0.000 0.000 0.279 101 Q C 1.025 177.028 176.000 0.004 0.000 1.024 101 Q CA 0.884 56.689 55.803 0.003 0.000 0.900 101 Q CB 0.266 29.006 28.738 0.003 0.000 1.221 101 Q HN 2.505 nan 8.270 nan 0.000 0.396 102 A N 4.622 127.444 122.820 0.004 0.000 2.183 102 A HA -0.126 4.195 4.320 0.000 0.000 0.278 102 A C -2.017 175.572 177.584 0.009 0.000 1.404 102 A CA 0.145 52.186 52.037 0.007 0.000 0.737 102 A CB -1.269 17.737 19.000 0.010 0.000 1.172 102 A HN 0.816 nan 8.150 nan 0.000 0.338 103 P HA -0.167 nan 4.420 nan 0.000 0.216 103 P C 1.799 179.108 177.300 0.015 0.000 1.153 103 P CA 2.083 65.188 63.100 0.008 0.000 0.858 103 P CB -0.046 31.656 31.700 0.003 0.000 0.789 104 T N -0.712 113.855 114.554 0.021 0.000 2.746 104 T HA -0.180 4.170 4.350 0.000 0.000 0.267 104 T C 1.909 176.628 174.700 0.031 0.000 1.039 104 T CA 1.520 63.640 62.100 0.033 0.000 1.142 104 T CB -0.502 68.397 68.868 0.052 0.000 0.866 104 T HN 0.023 nan 8.240 nan 0.000 0.444 105 R N 1.348 121.864 120.500 0.027 0.000 2.081 105 R HA -0.054 4.287 4.340 0.000 0.000 0.235 105 R C 2.420 178.730 176.300 0.017 0.000 1.131 105 R CA 1.594 57.708 56.100 0.023 0.000 0.960 105 R CB -0.473 29.839 30.300 0.020 0.000 0.856 105 R HN 0.493 nan 8.270 nan 0.000 0.436 106 Q N -0.659 119.149 119.800 0.015 0.000 2.061 106 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 106 Q C 2.143 178.150 176.000 0.013 0.000 0.984 106 Q CA 1.803 57.613 55.803 0.012 0.000 0.846 106 Q CB -0.282 28.462 28.738 0.009 0.000 0.902 106 Q HN 0.476 nan 8.270 nan 0.000 0.421 107 A N 0.374 123.203 122.820 0.015 0.000 1.883 107 A HA -0.159 4.161 4.320 0.000 0.000 0.217 107 A C 2.353 179.947 177.584 0.016 0.000 1.186 107 A CA 1.529 53.575 52.037 0.016 0.000 0.624 107 A CB -0.790 18.221 19.000 0.020 0.000 0.822 107 A HN 0.217 nan 8.150 nan 0.000 0.444 108 V N 0.095 120.019 119.914 0.017 0.000 2.270 108 V HA -0.228 3.892 4.120 0.000 0.000 0.245 108 V C 2.583 178.684 176.094 0.012 0.000 1.043 108 V CA 1.936 64.245 62.300 0.015 0.000 1.014 108 V CB -0.692 31.142 31.823 0.018 0.000 0.645 108 V HN 0.568 nan 8.190 nan 0.000 0.447 109 L N 0.307 121.537 121.223 0.012 0.000 2.083 109 L HA -0.077 4.263 4.340 0.000 0.000 0.209 109 L C 2.604 179.479 176.870 0.009 0.000 1.083 109 L CA 1.654 56.500 54.840 0.009 0.000 0.752 109 L CB -1.183 40.881 42.059 0.009 0.000 0.899 109 L HN 0.498 nan 8.230 nan 0.000 0.433 110 G N -0.345 108.461 108.800 0.009 0.000 2.470 110 G HA2 -0.172 3.788 3.960 0.000 0.000 0.220 110 G HA3 -0.172 3.788 3.960 0.000 0.000 0.220 110 G C 1.445 176.351 174.900 0.009 0.000 1.121 110 G CA 0.708 45.813 45.100 0.009 0.000 0.766 110 G HN 0.470 nan 8.290 nan 0.000 0.553 111 A N -0.306 122.520 122.820 0.010 0.000 2.307 111 A HA 0.504 4.824 4.320 0.000 0.000 0.218 111 A C 1.878 179.467 177.584 0.009 0.000 1.228 111 A CA 1.061 53.105 52.037 0.010 0.000 0.857 111 A CB -0.422 18.585 19.000 0.012 0.000 0.897 111 A HN 1.490 nan 8.150 nan 0.000 0.495 112 G N -1.020 107.784 108.800 0.008 0.000 2.160 112 G HA2 -0.202 3.758 3.960 0.000 0.000 0.251 112 G HA3 -0.202 3.758 3.960 0.000 0.000 0.251 112 G C -0.022 174.882 174.900 0.006 0.000 1.008 112 G CA 0.395 45.499 45.100 0.006 0.000 0.724 112 G HN 0.365 nan 8.290 nan 0.000 0.514 113 L N 0.531 121.758 121.223 0.006 0.000 2.466 113 L HA 0.529 4.870 4.340 0.000 0.000 0.257 113 L C -1.394 175.479 176.870 0.004 0.000 1.189 113 L CA -1.646 53.197 54.840 0.004 0.000 0.813 113 L CB 0.154 42.215 42.059 0.003 0.000 1.118 113 L HN -0.065 nan 8.230 nan 0.000 0.471 114 P HA 0.088 nan 4.420 nan 0.000 0.269 114 P C 0.929 178.232 177.300 0.004 0.000 1.209 114 P CA -0.086 63.015 63.100 0.003 0.000 0.776 114 P CB 0.310 32.011 31.700 0.001 0.000 0.876 115 I N -0.075 120.498 120.570 0.005 0.000 2.700 115 I HA -0.179 3.991 4.170 0.000 0.000 0.261 115 I C 1.323 177.444 176.117 0.006 0.000 1.219 115 I CA 1.579 62.883 61.300 0.006 0.000 1.463 115 I CB -0.801 37.202 38.000 0.005 0.000 1.092 115 I HN 0.186 nan 8.210 nan 0.000 0.452 116 S N -0.133 115.570 115.700 0.005 0.000 2.607 116 S HA 0.045 4.515 4.470 0.000 0.000 0.224 116 S C 0.872 175.475 174.600 0.005 0.000 0.969 116 S CA -0.025 58.178 58.200 0.005 0.000 0.927 116 S CB -1.097 62.104 63.200 0.003 0.000 0.772 116 S HN 0.470 nan 8.310 nan 0.000 0.533 117 T N 5.206 119.763 114.554 0.006 0.000 2.738 117 T HA 0.358 4.708 4.350 0.000 0.000 0.294 117 T C -2.593 172.116 174.700 0.015 0.000 0.914 117 T CA -1.047 61.056 62.100 0.005 0.000 1.052 117 T CB 0.653 69.523 68.868 0.003 0.000 0.897 117 T HN 0.238 nan 8.240 nan 0.000 0.522 118 P HA 0.343 nan 4.420 nan 0.000 0.271 118 P C -0.757 176.580 177.300 0.062 0.000 1.218 118 P CA -0.495 62.629 63.100 0.040 0.000 0.780 118 P CB 0.471 32.200 31.700 0.047 0.000 0.901 119 C N 1.532 120.880 119.300 0.079 0.000 2.698 119 C HA 0.695 5.156 4.460 0.000 0.000 0.309 119 C C -0.381 174.681 174.990 0.119 0.000 1.186 119 C CA -0.119 58.962 59.018 0.105 0.000 1.474 119 C CB 1.768 29.547 27.740 0.064 0.000 2.020 119 C HN 0.501 nan 8.230 nan 0.000 0.474 120 T N 1.795 116.449 114.554 0.167 0.000 2.952 120 T HA 0.491 4.841 4.350 0.000 0.000 0.305 120 T C -0.572 174.141 174.700 0.022 0.000 1.064 120 T CA -0.302 61.831 62.100 0.054 0.000 1.008 120 T CB 1.741 70.571 68.868 -0.063 0.000 1.078 120 T HN 0.633 nan 8.240 nan 0.000 0.459 121 T N 3.992 118.535 114.554 -0.018 0.000 2.767 121 T HA 0.543 4.893 4.350 0.000 0.000 0.284 121 T C -0.155 174.510 174.700 -0.058 0.000 0.973 121 T CA -0.671 61.417 62.100 -0.020 0.000 0.996 121 T CB 0.361 69.223 68.868 -0.009 0.000 0.927 121 T HN 0.312 nan 8.240 nan 0.000 0.456 122 I N 3.791 124.328 120.570 -0.055 0.000 2.441 122 I HA 0.438 4.608 4.170 0.000 0.000 0.295 122 I C 0.064 176.151 176.117 -0.049 0.000 0.994 122 I CA -0.954 60.299 61.300 -0.078 0.000 1.144 122 I CB 1.579 39.527 38.000 -0.087 0.000 1.314 122 I HN 0.554 nan 8.210 nan 0.000 0.445 123 N N 5.370 124.041 118.700 -0.049 0.000 2.576 123 N HA 0.205 4.945 4.740 0.000 0.000 0.269 123 N C -0.601 174.890 175.510 -0.032 0.000 1.058 123 N CA -0.272 52.755 53.050 -0.038 0.000 0.860 123 N CB 1.086 39.551 38.487 -0.037 0.000 1.249 123 N HN 0.576 nan 8.380 nan 0.000 0.525 124 K N 3.958 124.342 120.400 -0.027 0.000 3.135 124 K HA 0.260 4.580 4.320 0.000 0.000 0.210 124 K C -0.429 176.158 176.600 -0.021 0.000 1.176 124 K CA -0.434 55.843 56.287 -0.017 0.000 1.064 124 K CB -0.092 32.404 32.500 -0.007 0.000 1.009 124 K HN 0.354 nan 8.250 nan 0.000 0.472 128 S N 0.437 116.142 115.700 0.008 0.000 2.365 128 S HA -0.145 4.325 4.470 0.000 0.000 0.225 128 S C 2.040 176.643 174.600 0.006 0.000 1.039 128 S CA 2.191 60.390 58.200 -0.003 0.000 1.033 128 S CB -0.449 62.743 63.200 -0.013 0.000 0.887 128 S HN 1.068 nan 8.310 nan 0.000 0.447 129 G N 0.687 109.498 108.800 0.019 0.000 2.422 129 G HA2 -0.178 3.783 3.960 0.000 0.000 0.218 129 G HA3 -0.178 3.783 3.960 0.000 0.000 0.218 129 G C 1.356 176.267 174.900 0.017 0.000 1.140 129 G CA 0.840 45.954 45.100 0.025 0.000 0.775 129 G HN 0.459 nan 8.290 nan 0.000 0.545 130 M N -0.345 119.264 119.600 0.015 0.000 2.193 130 M HA 0.166 4.647 4.480 0.000 0.000 0.265 130 M C 2.452 178.728 176.300 -0.040 0.000 1.071 130 M CA 1.453 56.750 55.300 -0.004 0.000 1.140 130 M CB 0.079 32.689 32.600 0.017 0.000 1.369 130 M HN 0.141 nan 8.290 nan 0.000 0.423 131 K N 0.976 121.360 120.400 -0.025 0.000 2.147 131 K HA -0.016 4.304 4.320 0.000 0.000 0.205 131 K C 1.677 178.248 176.600 -0.048 0.000 1.049 131 K CA 1.728 57.987 56.287 -0.045 0.000 0.936 131 K CB -0.604 31.882 32.500 -0.023 0.000 0.722 131 K HN 0.413 nan 8.250 nan 0.000 0.446 132 A N 0.752 123.566 122.820 -0.010 0.000 1.883 132 A HA -0.154 4.166 4.320 0.000 0.000 0.217 132 A C 2.232 179.861 177.584 0.074 0.000 1.186 132 A CA 1.922 53.996 52.037 0.063 0.000 0.624 132 A CB -0.714 18.334 19.000 0.080 0.000 0.822 132 A HN 0.353 nan 8.150 nan 0.000 0.444 133 I N -0.970 119.588 120.570 -0.021 0.000 2.226 133 I HA -0.306 3.864 4.170 0.000 0.000 0.245 133 I C 2.729 178.711 176.117 -0.224 0.000 1.100 133 I CA 1.605 62.855 61.300 -0.083 0.000 1.374 133 I CB -0.370 37.578 38.000 -0.085 0.000 1.057 133 I HN 0.338 nan 8.210 nan 0.000 0.413 134 M N -0.267 119.113 119.600 -0.366 0.000 2.080 134 M HA -0.247 4.234 4.480 0.000 0.000 0.260 134 M C 2.435 178.476 176.300 -0.432 0.000 1.068 134 M CA 2.083 56.889 55.300 -0.823 0.000 1.109 134 M CB -0.382 31.805 32.600 -0.688 0.000 1.342 134 M HN 0.184 nan 8.290 nan 0.000 0.405 135 M N -0.403 119.131 119.600 -0.109 0.000 2.175 135 M HA -0.104 4.376 4.480 0.000 0.000 0.264 135 M C 2.463 178.920 176.300 0.261 0.000 1.063 135 M CA 1.536 56.892 55.300 0.094 0.000 1.119 135 M CB -0.548 32.091 32.600 0.066 0.000 1.377 135 M HN 0.375 nan 8.290 nan 0.000 0.415 136 A N -0.096 122.861 122.820 0.229 0.000 1.902 136 A HA -0.157 4.163 4.320 0.000 0.000 0.217 136 A C 2.289 179.853 177.584 -0.033 0.000 1.181 136 A CA 2.185 54.200 52.037 -0.037 0.000 0.623 136 A CB -0.888 18.014 19.000 -0.164 0.000 0.818 136 A HN 0.438 nan 8.150 nan 0.000 0.443 137 S N -0.211 115.461 115.700 -0.048 0.000 2.374 137 S HA -0.263 4.208 4.470 0.000 0.000 0.227 137 S C 2.093 176.760 174.600 0.110 0.000 1.037 137 S CA 1.775 59.984 58.200 0.016 0.000 1.024 137 S CB -0.395 62.798 63.200 -0.012 0.000 0.861 137 S HN 0.717 nan 8.310 nan 0.000 0.456 138 Q N 0.482 120.370 119.800 0.147 0.000 2.084 138 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 138 Q C 2.485 178.529 176.000 0.072 0.000 0.978 138 Q CA 1.492 57.394 55.803 0.165 0.000 0.844 138 Q CB -0.307 28.545 28.738 0.191 0.000 0.898 138 Q HN 0.513 nan 8.270 nan 0.000 0.426 139 S N 0.496 116.246 115.700 0.083 0.000 2.356 139 S HA -0.115 4.355 4.470 0.000 0.000 0.223 139 S C 1.907 176.497 174.600 -0.017 0.000 1.032 139 S CA 0.879 59.116 58.200 0.062 0.000 1.005 139 S CB -0.182 63.073 63.200 0.091 0.000 0.867 139 S HN 0.301 nan 8.310 nan 0.000 0.449 140 L N 0.656 121.873 121.223 -0.011 0.000 2.046 140 L HA -0.104 4.236 4.340 0.000 0.000 0.208 140 L C 2.785 179.637 176.870 -0.029 0.000 1.077 140 L CA 1.499 56.327 54.840 -0.019 0.000 0.747 140 L CB -0.533 41.518 42.059 -0.014 0.000 0.896 140 L HN 0.389 nan 8.230 nan 0.000 0.432 141 M N -1.192 118.401 119.600 -0.011 0.000 2.202 141 M HA -0.244 4.237 4.480 0.000 0.000 0.262 141 M C 2.196 178.444 176.300 -0.086 0.000 1.063 141 M CA 1.372 56.660 55.300 -0.020 0.000 1.097 141 M CB -0.593 32.021 32.600 0.024 0.000 1.382 141 M HN 0.370 nan 8.290 nan 0.000 0.413 142 C N 0.274 119.463 119.300 -0.186 0.000 2.522 142 C HA 0.160 4.621 4.460 0.000 0.000 0.271 142 C C 1.800 176.591 174.990 -0.331 0.000 1.425 142 C CA 0.553 59.344 59.018 -0.379 0.000 1.751 142 C CB -1.600 25.612 27.740 -0.880 0.000 1.775 142 C HN 0.866 nan 8.230 nan 0.000 0.557 143 G N 0.075 108.781 108.800 -0.157 0.000 2.168 143 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 143 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 143 G C 0.344 175.288 174.900 0.072 0.000 0.997 143 G CA 0.828 45.906 45.100 -0.036 0.000 0.708 143 G HN 0.759 nan 8.290 nan 0.000 0.520 144 H N -0.779 118.299 119.070 0.013 0.000 2.502 144 H HA 0.152 4.708 4.556 0.000 0.000 0.283 144 H C 1.209 176.536 175.328 -0.001 0.000 1.015 144 H CA 1.056 57.111 56.048 0.012 0.000 1.298 144 H CB 0.273 30.050 29.762 0.024 0.000 1.411 144 H HN 0.398 nan 8.280 nan 0.000 0.556 145 Q N 0.107 119.965 119.800 0.097 0.000 2.511 145 Q HA 0.051 4.391 4.340 0.000 0.000 0.289 145 Q C -0.452 175.552 176.000 0.007 0.000 1.021 145 Q CA -0.303 55.519 55.803 0.032 0.000 0.785 145 Q CB 2.051 30.784 28.738 -0.008 0.000 1.472 145 Q HN 0.331 nan 8.270 nan 0.000 0.411 146 D N -1.341 119.056 120.400 -0.004 0.000 2.454 146 D HA 0.141 4.782 4.640 0.000 0.000 0.219 146 D C 0.165 176.452 176.300 -0.021 0.000 1.081 146 D CA 0.268 54.262 54.000 -0.010 0.000 0.867 146 D CB 0.909 41.707 40.800 -0.004 0.000 1.054 146 D HN 0.127 nan 8.370 nan 0.000 0.500 147 V N 1.023 120.920 119.914 -0.029 0.000 2.733 147 V HA 0.505 4.625 4.120 0.000 0.000 0.306 147 V C -0.600 175.459 176.094 -0.059 0.000 1.084 147 V CA -0.564 61.714 62.300 -0.037 0.000 0.905 147 V CB 1.969 33.775 31.823 -0.027 0.000 1.010 147 V HN 0.073 nan 8.190 nan 0.000 0.424 148 M N 4.051 123.605 119.600 -0.076 0.000 2.593 148 M HA 0.715 5.195 4.480 0.000 0.000 0.290 148 M C -0.975 175.270 176.300 -0.092 0.000 1.244 148 M CA -1.008 54.223 55.300 -0.116 0.000 0.857 148 M CB 2.733 35.215 32.600 -0.198 0.000 1.738 148 M HN 0.540 nan 8.290 nan 0.000 0.461 149 V N -0.430 119.429 119.914 -0.093 0.000 2.547 149 V HA 1.054 5.174 4.120 0.000 0.000 0.299 149 V C -0.696 175.363 176.094 -0.060 0.000 1.040 149 V CA -0.500 61.767 62.300 -0.055 0.000 0.913 149 V CB 1.213 33.021 31.823 -0.025 0.000 0.992 149 V HN 0.965 nan 8.190 nan 0.000 0.449 150 A N 2.449 125.253 122.820 -0.026 0.000 2.520 150 A HA 1.063 5.383 4.320 0.000 0.000 0.298 150 A C -0.019 177.578 177.584 0.023 0.000 1.051 150 A CA 0.069 52.111 52.037 0.009 0.000 0.690 150 A CB 1.650 20.647 19.000 -0.005 0.000 1.281 150 A HN 2.237 nan 8.150 nan 0.000 0.402 151 G N -0.535 108.290 108.800 0.042 0.000 2.450 151 G HA2 0.777 4.737 3.960 0.000 0.000 0.273 151 G HA3 0.777 4.737 3.960 0.000 0.000 0.273 151 G C -0.289 174.635 174.900 0.039 0.000 1.221 151 G CA 0.419 45.542 45.100 0.037 0.000 0.900 151 G HN 2.049 nan 8.290 nan 0.000 0.483 152 G N -0.730 108.091 108.800 0.035 0.000 2.677 152 G HA2 0.753 4.713 3.960 0.000 0.000 0.291 152 G HA3 0.753 4.713 3.960 0.000 0.000 0.291 152 G C -0.786 174.129 174.900 0.025 0.000 1.435 152 G CA 0.022 45.139 45.100 0.028 0.000 0.826 152 G HN 1.519 nan 8.290 nan 0.000 0.491 153 M N -0.385 119.225 119.600 0.016 0.000 2.465 153 M HA 0.907 5.387 4.480 0.000 0.000 0.284 153 M C -1.854 174.447 176.300 0.000 0.000 1.212 153 M CA -0.932 54.375 55.300 0.013 0.000 0.910 153 M CB 2.750 35.359 32.600 0.014 0.000 1.725 153 M HN 0.488 nan 8.290 nan 0.000 0.477 154 E N 0.762 120.961 120.200 -0.001 0.000 2.354 154 E HA 0.495 4.845 4.350 0.000 0.000 0.283 154 E C -1.934 174.667 176.600 0.002 0.000 0.938 154 E CA -0.195 56.199 56.400 -0.011 0.000 0.777 154 E CB 2.531 32.210 29.700 -0.034 0.000 1.222 154 E HN 0.724 nan 8.360 nan 0.000 0.423 155 S N 4.847 120.549 115.700 0.004 0.000 2.399 155 S HA 0.278 4.748 4.470 0.000 0.000 0.215 155 S C 0.604 175.225 174.600 0.036 0.000 1.456 155 S CA -0.368 57.842 58.200 0.018 0.000 1.199 155 S CB 0.059 63.263 63.200 0.007 0.000 1.063 155 S HN 0.701 nan 8.310 nan 0.000 0.476 156 M N 1.731 121.374 119.600 0.072 0.000 2.296 156 M HA -0.044 4.436 4.480 0.000 0.000 0.265 156 M C 2.213 178.671 176.300 0.264 0.000 1.064 156 M CA 0.997 56.373 55.300 0.126 0.000 1.109 156 M CB -0.357 32.296 32.600 0.089 0.000 1.396 156 M HN 0.537 nan 8.290 nan 0.000 0.430 157 S N 0.878 116.685 115.700 0.179 0.000 2.383 157 S HA -0.095 4.375 4.470 0.000 0.000 0.229 157 S C 1.428 175.994 174.600 -0.057 0.000 1.030 157 S CA 1.143 59.310 58.200 -0.054 0.000 1.002 157 S CB -0.320 62.800 63.200 -0.133 0.000 0.829 157 S HN 0.511 nan 8.310 nan 0.000 0.467 158 N N 0.938 119.631 118.700 -0.012 0.000 2.270 158 N HA 0.138 4.878 4.740 0.000 0.000 0.198 158 N C -0.427 175.072 175.510 -0.019 0.000 1.117 158 N CA 0.072 53.109 53.050 -0.022 0.000 0.845 158 N CB 0.453 38.929 38.487 -0.018 0.000 0.980 158 N HN 0.155 nan 8.380 nan 0.000 0.486 159 V N 4.450 124.357 119.914 -0.011 0.000 2.529 159 V HA 0.075 4.195 4.120 0.000 0.000 0.292 159 V C -1.481 174.544 176.094 -0.114 0.000 1.028 159 V CA -0.656 61.615 62.300 -0.047 0.000 1.074 159 V CB 0.659 32.456 31.823 -0.043 0.000 0.958 159 V HN 0.139 nan 8.190 nan 0.000 0.481 160 P HA 0.361 nan 4.420 nan 0.000 0.284 160 P C -1.189 175.983 177.300 -0.212 0.000 1.292 160 P CA -0.582 62.454 63.100 -0.106 0.000 0.800 160 P CB 0.815 32.515 31.700 -0.001 0.000 1.188 161 Y N -1.163 119.152 120.300 0.025 0.000 2.354 161 Y HA 0.426 4.976 4.550 0.000 0.000 0.322 161 Y C 0.821 176.729 175.900 0.013 0.000 1.253 161 Y CA -0.465 57.647 58.100 0.021 0.000 1.272 161 Y CB 1.102 39.575 38.460 0.022 0.000 1.255 161 Y HN 0.115 nan 8.280 nan 0.000 0.500 162 V N 0.355 120.372 119.914 0.172 0.000 2.769 162 V HA 0.641 4.761 4.120 0.000 0.000 0.312 162 V C -0.699 175.442 176.094 0.079 0.000 1.061 162 V CA -1.189 61.167 62.300 0.093 0.000 0.931 162 V CB 1.988 33.842 31.823 0.051 0.000 1.010 162 V HN 0.861 nan 8.190 nan 0.000 0.433 163 M N 3.315 122.946 119.600 0.052 0.000 2.321 163 M HA 0.569 5.049 4.480 0.000 0.000 0.315 163 M C -0.792 175.523 176.300 0.025 0.000 1.052 163 M CA -0.506 54.814 55.300 0.034 0.000 0.936 163 M CB 1.717 34.332 32.600 0.025 0.000 1.639 163 M HN 0.884 nan 8.290 nan 0.000 0.433 164 N N 3.399 122.111 118.700 0.020 0.000 2.441 164 N HA 0.107 4.848 4.740 0.000 0.000 0.251 164 N C -0.602 174.916 175.510 0.014 0.000 1.242 164 N CA 0.109 53.168 53.050 0.016 0.000 0.898 164 N CB 0.588 39.083 38.487 0.014 0.000 1.100 164 N HN 0.619 nan 8.380 nan 0.000 0.443 165 R N 0.630 121.137 120.500 0.012 0.000 2.389 165 R HA 0.445 4.785 4.340 0.000 0.000 0.295 165 R C 0.499 176.805 176.300 0.010 0.000 1.075 165 R CA 0.264 56.371 56.100 0.010 0.000 1.005 165 R CB -0.081 30.224 30.300 0.009 0.000 0.987 165 R HN 0.767 nan 8.270 nan 0.000 0.452 166 G N 1.524 110.331 108.800 0.011 0.000 2.260 166 G HA2 -0.125 3.836 3.960 0.000 0.000 0.250 166 G HA3 -0.125 3.836 3.960 0.000 0.000 0.250 166 G C -1.380 173.528 174.900 0.013 0.000 1.340 166 G CA -0.723 44.384 45.100 0.012 0.000 1.056 166 G HN 0.561 nan 8.290 nan 0.000 0.471 167 S N 0.665 116.374 115.700 0.016 0.000 2.562 167 S HA 0.585 5.056 4.470 0.000 0.000 0.275 167 S C 0.679 175.293 174.600 0.022 0.000 1.281 167 S CA 0.362 58.574 58.200 0.020 0.000 1.045 167 S CB 1.197 64.411 63.200 0.022 0.000 0.962 167 S HN 1.405 nan 8.310 nan 0.000 0.503 168 T N 1.804 116.372 114.554 0.023 0.000 2.799 168 T HA 0.355 4.705 4.350 0.000 0.000 0.296 168 T C -2.532 172.190 174.700 0.037 0.000 0.947 168 T CA -1.425 60.688 62.100 0.022 0.000 1.141 168 T CB -0.286 68.591 68.868 0.015 0.000 0.891 168 T HN 0.238 nan 8.240 nan 0.000 0.533 169 P HA 0.162 nan 4.420 nan 0.000 0.275 169 P C -0.530 176.816 177.300 0.077 0.000 1.227 169 P CA -0.726 62.410 63.100 0.061 0.000 0.781 169 P CB 0.202 31.929 31.700 0.044 0.000 0.906 170 Y N 2.051 122.351 120.300 0.001 0.000 2.810 170 Y HA 0.217 4.767 4.550 0.000 0.000 0.332 170 Y C 1.698 177.598 175.900 0.001 0.000 1.243 170 Y CA 2.199 60.299 58.100 0.001 0.000 1.537 170 Y CB -0.129 38.332 38.460 0.001 0.000 1.265 170 Y HN 0.841 nan 8.280 nan 0.000 0.572 171 G N 2.153 110.541 108.800 -0.686 0.000 2.213 171 G HA2 0.089 4.049 3.960 0.000 0.000 0.236 171 G HA3 0.089 4.049 3.960 0.000 0.000 0.236 171 G C 0.289 175.054 174.900 -0.224 0.000 0.991 171 G CA -0.164 44.661 45.100 -0.459 0.000 0.629 171 G HN 2.030 nan 8.290 nan 0.000 0.517 172 G N -2.209 106.497 108.800 -0.156 0.000 2.345 172 G HA2 0.510 4.470 3.960 0.000 0.000 0.310 172 G HA3 0.510 4.470 3.960 0.000 0.000 0.310 172 G C -1.183 173.686 174.900 -0.051 0.000 1.476 172 G CA 0.166 45.208 45.100 -0.096 0.000 0.978 172 G HN 1.323 nan 8.290 nan 0.000 0.656 173 V N 0.822 120.712 119.914 -0.041 0.000 2.459 173 V HA 0.563 4.683 4.120 0.000 0.000 0.295 173 V C 0.374 176.457 176.094 -0.019 0.000 1.029 173 V CA -0.779 61.508 62.300 -0.022 0.000 0.874 173 V CB 1.762 33.574 31.823 -0.018 0.000 0.985 173 V HN 0.713 nan 8.190 nan 0.000 0.438 174 K N 4.287 124.683 120.400 -0.006 0.000 2.201 174 K HA 0.509 4.829 4.320 0.000 0.000 0.278 174 K C -1.052 175.554 176.600 0.011 0.000 1.027 174 K CA -0.421 55.867 56.287 0.001 0.000 0.909 174 K CB 0.906 33.413 32.500 0.012 0.000 1.062 174 K HN 0.395 nan 8.250 nan 0.000 0.465 175 L N 4.257 125.485 121.223 0.008 0.000 2.301 175 L HA 0.270 4.610 4.340 0.000 0.000 0.278 175 L C -0.064 176.865 176.870 0.099 0.000 1.022 175 L CA -0.174 54.684 54.840 0.030 0.000 0.854 175 L CB 1.139 43.172 42.059 -0.043 0.000 1.226 175 L HN 0.699 nan 8.230 nan 0.000 0.429 176 E N 1.745 122.022 120.200 0.127 0.000 2.349 176 E HA 0.092 4.442 4.350 0.000 0.000 0.265 176 E C -0.587 176.158 176.600 0.241 0.000 1.064 176 E CA -0.487 56.003 56.400 0.150 0.000 0.886 176 E CB 1.629 31.377 29.700 0.079 0.000 1.036 176 E HN 0.325 nan 8.360 nan 0.000 0.413 177 D N 2.470 122.985 120.400 0.192 0.000 2.317 177 D HA 0.079 4.719 4.640 0.000 0.000 0.234 177 D C 0.822 177.095 176.300 -0.045 0.000 1.112 177 D CA -0.111 53.911 54.000 0.037 0.000 0.840 177 D CB 1.001 41.839 40.800 0.063 0.000 1.078 177 D HN 0.416 nan 8.370 nan 0.000 0.486 178 L N 4.002 125.165 121.223 -0.101 0.000 2.191 178 L HA -0.145 4.195 4.340 0.000 0.000 0.212 178 L C 2.280 179.101 176.870 -0.083 0.000 1.103 178 L CA 0.591 55.387 54.840 -0.073 0.000 0.769 178 L CB -0.146 41.873 42.059 -0.068 0.000 0.908 178 L HN 0.558 nan 8.230 nan 0.000 0.438 179 I N -0.861 119.647 120.570 -0.103 0.000 2.127 179 I HA -0.306 3.865 4.170 0.000 0.000 0.241 179 I C 2.425 178.490 176.117 -0.086 0.000 1.075 179 I CA 1.356 62.597 61.300 -0.098 0.000 1.334 179 I CB -0.346 37.587 38.000 -0.112 0.000 1.040 179 I HN 0.027 nan 8.210 nan 0.000 0.405 180 V N 0.708 120.591 119.914 -0.051 0.000 2.307 180 V HA -0.270 3.850 4.120 0.000 0.000 0.245 180 V C 2.487 178.548 176.094 -0.054 0.000 1.045 180 V CA 1.918 64.202 62.300 -0.027 0.000 1.024 180 V CB -0.651 31.199 31.823 0.045 0.000 0.651 180 V HN 0.389 nan 8.190 nan 0.000 0.449 181 K N -0.246 120.131 120.400 -0.038 0.000 2.007 181 K HA -0.174 4.147 4.320 0.000 0.000 0.206 181 K C 1.737 178.297 176.600 -0.066 0.000 1.047 181 K CA 1.886 58.149 56.287 -0.040 0.000 0.937 181 K CB -0.091 32.398 32.500 -0.019 0.000 0.718 181 K HN 0.407 nan 8.250 nan 0.000 0.438 182 D N -1.149 119.209 120.400 -0.070 0.000 2.277 182 D HA 0.023 4.663 4.640 0.000 0.000 0.209 182 D C 1.642 177.884 176.300 -0.098 0.000 0.970 182 D CA 0.885 54.839 54.000 -0.077 0.000 0.874 182 D CB 0.166 40.928 40.800 -0.063 0.000 0.982 182 D HN 0.410 nan 8.370 nan 0.000 0.504 183 G N 0.035 108.768 108.800 -0.111 0.000 2.437 183 G HA2 0.017 3.977 3.960 0.000 0.000 0.212 183 G HA3 0.017 3.977 3.960 0.000 0.000 0.212 183 G C 1.345 176.139 174.900 -0.177 0.000 1.174 183 G CA 0.103 45.121 45.100 -0.137 0.000 0.811 183 G HN 0.220 nan 8.290 nan 0.000 0.537 184 L N 0.503 121.599 121.223 -0.211 0.000 2.966 184 L HA 0.263 4.603 4.340 0.000 0.000 0.262 184 L C 0.005 176.628 176.870 -0.412 0.000 1.165 184 L CA 0.046 54.667 54.840 -0.364 0.000 0.978 184 L CB 1.032 42.798 42.059 -0.489 0.000 1.337 184 L HN -0.042 nan 8.230 nan 0.000 0.563 185 T N 0.058 114.475 114.554 -0.228 0.000 2.767 185 T HA 0.159 4.510 4.350 0.000 0.000 0.284 185 T C -0.490 174.143 174.700 -0.111 0.000 0.973 185 T CA -0.328 61.685 62.100 -0.145 0.000 0.996 185 T CB 1.874 70.692 68.868 -0.083 0.000 0.927 185 T HN -0.020 nan 8.240 nan 0.000 0.456 186 D N 2.534 122.901 120.400 -0.056 0.000 2.383 186 D HA 0.110 4.751 4.640 0.000 0.000 0.252 186 D C 1.235 177.461 176.300 -0.125 0.000 1.166 186 D CA -0.168 53.818 54.000 -0.023 0.000 0.879 186 D CB 0.864 41.724 40.800 0.101 0.000 1.164 186 D HN 0.157 nan 8.370 nan 0.000 0.462 187 V N 4.063 123.773 119.914 -0.340 0.000 2.343 187 V HA -0.281 3.839 4.120 0.000 0.000 0.247 187 V C 1.333 177.105 176.094 -0.537 0.000 1.051 187 V CA 1.636 63.589 62.300 -0.578 0.000 1.036 187 V CB -0.888 30.365 31.823 -0.951 0.000 0.654 187 V HN 0.680 nan 8.190 nan 0.000 0.451 188 Y N 0.049 120.359 120.300 0.017 0.000 2.286 188 Y HA 0.032 4.582 4.550 0.000 0.000 0.293 188 Y C 2.396 178.308 175.900 0.020 0.000 1.124 188 Y CA 0.942 59.052 58.100 0.018 0.000 1.178 188 Y CB -0.510 37.962 38.460 0.019 0.000 1.010 188 Y HN 0.245 nan 8.280 nan 0.000 0.536 189 N N 0.332 119.120 118.700 0.148 0.000 2.392 189 N HA -0.028 4.712 4.740 0.000 0.000 0.177 189 N C -0.132 175.410 175.510 0.053 0.000 1.066 189 N CA 0.457 53.566 53.050 0.098 0.000 0.895 189 N CB 0.115 38.665 38.487 0.104 0.000 0.988 189 N HN 0.226 nan 8.380 nan 0.000 0.457 190 K N 1.001 121.414 120.400 0.022 0.000 3.244 190 K HA -0.151 4.169 4.320 0.000 0.000 0.270 190 K C -0.441 176.183 176.600 0.040 0.000 1.016 190 K CA 0.472 56.765 56.287 0.011 0.000 0.754 190 K CB -1.888 30.619 32.500 0.012 0.000 1.326 190 K HN 0.456 nan 8.250 nan 0.000 0.465 191 I N -4.147 116.455 120.570 0.054 0.000 3.074 191 I HA 0.442 4.612 4.170 0.000 0.000 0.310 191 I C 0.480 176.659 176.117 0.105 0.000 1.153 191 I CA -1.321 60.033 61.300 0.090 0.000 0.993 191 I CB 1.736 39.786 38.000 0.083 0.000 1.237 191 I HN 0.001 nan 8.210 nan 0.000 0.443 192 H N 3.997 123.100 119.070 0.055 0.000 2.771 192 H HA 0.180 4.736 4.556 0.000 0.000 0.364 192 H C 0.818 176.125 175.328 -0.036 0.000 1.133 192 H CA 0.116 56.184 56.048 0.033 0.000 1.423 192 H CB 1.390 31.219 29.762 0.112 0.000 1.425 192 H HN 0.694 nan 8.280 nan 0.000 0.606 193 M N 3.223 122.805 119.600 -0.029 0.000 2.143 193 M HA -0.158 4.322 4.480 0.000 0.000 0.258 193 M C 2.256 178.576 176.300 0.034 0.000 1.071 193 M CA 1.714 57.135 55.300 0.201 0.000 1.088 193 M CB -1.560 31.158 32.600 0.196 0.000 1.360 193 M HN 0.778 nan 8.290 nan 0.000 0.404 194 G N -1.069 107.572 108.800 -0.265 0.000 2.443 194 G HA2 -0.121 3.840 3.960 0.000 0.000 0.219 194 G HA3 -0.121 3.840 3.960 0.000 0.000 0.219 194 G C 1.710 176.159 174.900 -0.752 0.000 1.131 194 G CA 0.962 45.253 45.100 -1.347 0.000 0.775 194 G HN 0.491 nan 8.290 nan 0.000 0.547 195 S N -0.301 115.199 115.700 -0.332 0.000 2.406 195 S HA -0.115 4.355 4.470 0.000 0.000 0.228 195 S C 2.411 176.933 174.600 -0.130 0.000 1.020 195 S CA 0.957 59.096 58.200 -0.101 0.000 0.965 195 S CB -0.307 62.917 63.200 0.039 0.000 0.798 195 S HN 0.541 nan 8.310 nan 0.000 0.488 196 C N 1.949 121.176 119.300 -0.122 0.000 2.425 196 C HA 0.034 4.494 4.460 0.000 0.000 0.277 196 C C 3.026 177.785 174.990 -0.384 0.000 1.280 196 C CA 0.360 59.270 59.018 -0.181 0.000 1.744 196 C CB -1.560 26.151 27.740 -0.050 0.000 1.989 196 C HN 0.665 nan 8.230 nan 0.000 0.491 197 A N 0.835 123.346 122.820 -0.515 0.000 1.908 197 A HA -0.193 4.127 4.320 0.000 0.000 0.218 197 A C 2.126 179.501 177.584 -0.347 0.000 1.181 197 A CA 1.711 53.401 52.037 -0.578 0.000 0.627 197 A CB -0.482 17.913 19.000 -1.009 0.000 0.818 197 A HN 0.599 nan 8.150 nan 0.000 0.445 198 E N -0.018 120.020 120.200 -0.270 0.000 2.118 198 E HA -0.206 4.144 4.350 0.000 0.000 0.195 198 E C 1.912 178.439 176.600 -0.121 0.000 0.992 198 E CA 1.058 57.373 56.400 -0.141 0.000 0.804 198 E CB -0.556 29.102 29.700 -0.071 0.000 0.741 198 E HN 0.751 nan 8.360 nan 0.000 0.458 199 N N 0.360 118.978 118.700 -0.136 0.000 2.069 199 N HA -0.136 4.605 4.740 0.000 0.000 0.191 199 N C 1.633 177.069 175.510 -0.122 0.000 1.031 199 N CA 1.755 54.738 53.050 -0.111 0.000 0.852 199 N CB 0.091 38.514 38.487 -0.108 0.000 1.018 199 N HN 0.052 nan 8.380 nan 0.000 0.423 200 T N 0.734 115.183 114.554 -0.175 0.000 2.821 200 T HA -0.006 4.344 4.350 0.000 0.000 0.267 200 T C 1.926 176.554 174.700 -0.121 0.000 1.046 200 T CA 1.104 63.108 62.100 -0.160 0.000 1.139 200 T CB -0.320 68.415 68.868 -0.220 0.000 0.871 200 T HN 0.419 nan 8.240 nan 0.000 0.454 201 A N 1.813 124.561 122.820 -0.120 0.000 1.908 201 A HA -0.166 4.154 4.320 0.000 0.000 0.218 201 A C 2.249 179.796 177.584 -0.062 0.000 1.181 201 A CA 1.659 53.646 52.037 -0.083 0.000 0.627 201 A CB -0.423 18.533 19.000 -0.074 0.000 0.818 201 A HN 0.460 nan 8.150 nan 0.000 0.445 202 K N -0.197 120.166 120.400 -0.060 0.000 1.985 202 K HA -0.141 4.179 4.320 0.000 0.000 0.210 202 K C 2.106 178.680 176.600 -0.043 0.000 1.047 202 K CA 1.752 58.012 56.287 -0.044 0.000 0.932 202 K CB -0.221 32.255 32.500 -0.040 0.000 0.716 202 K HN 0.412 nan 8.250 nan 0.000 0.439 203 K N 0.599 120.969 120.400 -0.051 0.000 2.148 203 K HA -0.060 4.260 4.320 0.000 0.000 0.204 203 K C 1.809 178.383 176.600 -0.043 0.000 1.050 203 K CA 0.948 57.209 56.287 -0.044 0.000 0.942 203 K CB 0.038 32.510 32.500 -0.047 0.000 0.724 203 K HN 0.143 nan 8.250 nan 0.000 0.446 204 L N 0.815 122.006 121.223 -0.052 0.000 2.640 204 L HA 0.097 4.438 4.340 0.000 0.000 0.230 204 L C -0.464 176.379 176.870 -0.045 0.000 1.123 204 L CA -0.215 54.594 54.840 -0.051 0.000 0.900 204 L CB -0.169 41.850 42.059 -0.066 0.000 1.146 204 L HN 0.226 nan 8.230 nan 0.000 0.484 205 N N 1.585 120.261 118.700 -0.040 0.000 2.708 205 N HA -0.173 4.568 4.740 0.000 0.000 0.255 205 N C -0.523 174.968 175.510 -0.032 0.000 1.046 205 N CA 0.825 53.856 53.050 -0.032 0.000 0.715 205 N CB -1.301 37.170 38.487 -0.026 0.000 0.895 205 N HN 0.325 nan 8.380 nan 0.000 0.545 206 I N 0.449 120.997 120.570 -0.037 0.000 2.359 206 I HA 0.429 4.599 4.170 0.000 0.000 0.284 206 I C 0.907 177.012 176.117 -0.020 0.000 1.018 206 I CA -0.509 60.771 61.300 -0.033 0.000 1.173 206 I CB 1.356 39.327 38.000 -0.049 0.000 1.326 206 I HN 0.244 nan 8.210 nan 0.000 0.462 207 A N 5.263 128.077 122.820 -0.009 0.000 2.272 207 A HA 0.411 4.731 4.320 0.000 0.000 0.275 207 A C 1.355 178.946 177.584 0.012 0.000 1.096 207 A CA -0.398 51.639 52.037 -0.000 0.000 0.822 207 A CB 0.582 19.583 19.000 0.001 0.000 1.088 207 A HN 0.836 nan 8.150 nan 0.000 0.495 208 R N 0.888 121.399 120.500 0.017 0.000 2.083 208 R HA -0.205 4.135 4.340 0.000 0.000 0.237 208 R C 1.633 177.953 176.300 0.034 0.000 1.137 208 R CA 2.825 58.944 56.100 0.030 0.000 0.951 208 R CB -0.667 29.650 30.300 0.028 0.000 0.851 208 R HN 0.889 nan 8.270 nan 0.000 0.434 209 N N 0.565 119.280 118.700 0.024 0.000 2.166 209 N HA -0.193 4.547 4.740 0.000 0.000 0.186 209 N C 1.282 176.809 175.510 0.028 0.000 1.019 209 N CA 2.036 55.099 53.050 0.021 0.000 0.856 209 N CB -0.527 37.967 38.487 0.012 0.000 0.993 209 N HN 0.558 nan 8.380 nan 0.000 0.426 210 E N 0.424 120.642 120.200 0.030 0.000 2.077 210 E HA -0.140 4.210 4.350 0.000 0.000 0.193 210 E C 2.106 178.753 176.600 0.078 0.000 0.989 210 E CA 1.127 57.553 56.400 0.042 0.000 0.800 210 E CB -0.144 29.571 29.700 0.025 0.000 0.746 210 E HN 0.543 nan 8.360 nan 0.000 0.452 211 Q N 0.517 120.361 119.800 0.074 0.000 2.079 211 Q HA -0.172 4.169 4.340 0.000 0.000 0.200 211 Q C 1.666 177.755 176.000 0.148 0.000 0.974 211 Q CA 1.200 57.071 55.803 0.114 0.000 0.840 211 Q CB 0.046 28.840 28.738 0.094 0.000 0.898 211 Q HN 0.221 nan 8.270 nan 0.000 0.430 212 D N 0.474 120.932 120.400 0.096 0.000 2.117 212 D HA -0.129 4.511 4.640 0.000 0.000 0.197 212 D C 1.767 178.084 176.300 0.029 0.000 0.987 212 D CA 1.360 55.401 54.000 0.069 0.000 0.829 212 D CB -0.217 40.604 40.800 0.035 0.000 0.961 212 D HN 0.257 nan 8.370 nan 0.000 0.460 213 A N -0.002 122.833 122.820 0.025 0.000 1.902 213 A HA -0.226 4.094 4.320 0.000 0.000 0.217 213 A C 2.212 179.791 177.584 -0.009 0.000 1.181 213 A CA 1.336 53.363 52.037 -0.017 0.000 0.623 213 A CB -1.111 17.891 19.000 0.003 0.000 0.818 213 A HN 0.343 nan 8.150 nan 0.000 0.443 214 Y N 0.617 120.913 120.300 -0.007 0.000 2.128 214 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 214 Y C 2.683 178.601 175.900 0.029 0.000 1.154 214 Y CA 1.529 59.634 58.100 0.009 0.000 1.149 214 Y CB -0.500 37.971 38.460 0.018 0.000 0.976 214 Y HN 0.316 nan 8.280 nan 0.000 0.505 215 A N 0.346 123.264 122.820 0.164 0.000 1.877 215 A HA -0.190 4.131 4.320 0.000 0.000 0.216 215 A C 2.302 179.963 177.584 0.129 0.000 1.186 215 A CA 1.993 54.143 52.037 0.189 0.000 0.620 215 A CB -1.184 17.980 19.000 0.275 0.000 0.822 215 A HN 0.584 nan 8.150 nan 0.000 0.443 216 I N 0.045 120.576 120.570 -0.066 0.000 2.208 216 I HA -0.307 3.863 4.170 0.000 0.000 0.245 216 I C 2.432 178.428 176.117 -0.202 0.000 1.097 216 I CA 1.809 62.891 61.300 -0.364 0.000 1.363 216 I CB -0.438 37.140 38.000 -0.702 0.000 1.051 216 I HN 0.577 nan 8.210 nan 0.000 0.413 217 N N 0.185 118.758 118.700 -0.212 0.000 2.120 217 N HA -0.236 4.504 4.740 0.000 0.000 0.188 217 N C 1.938 177.340 175.510 -0.179 0.000 1.024 217 N CA 1.863 54.788 53.050 -0.208 0.000 0.852 217 N CB -0.119 38.175 38.487 -0.322 0.000 1.003 217 N HN 0.187 nan 8.380 nan 0.000 0.424 218 S N -1.243 114.296 115.700 -0.268 0.000 2.348 218 S HA -0.155 4.315 4.470 0.000 0.000 0.221 218 S C 1.738 176.317 174.600 -0.035 0.000 1.033 218 S CA 1.101 59.183 58.200 -0.195 0.000 1.010 218 S CB -0.704 62.370 63.200 -0.209 0.000 0.891 218 S HN 0.501 nan 8.310 nan 0.000 0.442 219 Y N 1.982 122.348 120.300 0.111 0.000 2.165 219 Y HA -0.135 4.415 4.550 0.000 0.000 0.286 219 Y C 3.019 179.083 175.900 0.273 0.000 1.155 219 Y CA 1.923 60.182 58.100 0.265 0.000 1.164 219 Y CB -1.191 37.542 38.460 0.455 0.000 0.978 219 Y HN 0.281 nan 8.280 nan 0.000 0.513 220 T N -0.140 114.655 114.554 0.401 0.000 2.684 220 T HA -0.221 4.129 4.350 0.000 0.000 0.267 220 T C 1.944 176.739 174.700 0.158 0.000 1.036 220 T CA 1.798 64.069 62.100 0.284 0.000 1.148 220 T CB -0.254 68.729 68.868 0.192 0.000 0.863 220 T HN 0.303 nan 8.240 nan 0.000 0.436 221 R N 0.718 121.268 120.500 0.083 0.000 2.092 221 R HA 0.024 4.364 4.340 0.000 0.000 0.231 221 R C 2.974 179.295 176.300 0.035 0.000 1.119 221 R CA 1.290 57.411 56.100 0.036 0.000 0.970 221 R CB -0.317 29.980 30.300 -0.005 0.000 0.864 221 R HN 0.236 nan 8.270 nan 0.000 0.440 222 S N 0.901 116.626 115.700 0.041 0.000 2.356 222 S HA -0.164 4.306 4.470 0.000 0.000 0.223 222 S C 1.794 176.345 174.600 -0.082 0.000 1.032 222 S CA 1.222 59.423 58.200 0.002 0.000 1.005 222 S CB -0.086 63.106 63.200 -0.013 0.000 0.867 222 S HN 0.294 nan 8.310 nan 0.000 0.449 223 K N 1.263 121.664 120.400 0.001 0.000 2.026 223 K HA -0.073 4.247 4.320 0.000 0.000 0.208 223 K C 2.258 178.926 176.600 0.112 0.000 1.048 223 K CA 1.208 57.545 56.287 0.083 0.000 0.929 223 K CB -0.362 32.326 32.500 0.313 0.000 0.713 223 K HN 0.290 nan 8.250 nan 0.000 0.439 224 A N 1.071 123.944 122.820 0.089 0.000 1.902 224 A HA -0.132 4.188 4.320 0.000 0.000 0.217 224 A C 2.328 179.917 177.584 0.007 0.000 1.181 224 A CA 1.993 54.065 52.037 0.058 0.000 0.623 224 A CB -0.844 18.181 19.000 0.041 0.000 0.818 224 A HN 0.499 nan 8.150 nan 0.000 0.443 225 A N -1.556 121.238 122.820 -0.043 0.000 1.902 225 A HA -0.151 4.169 4.320 0.000 0.000 0.217 225 A C 2.002 179.450 177.584 -0.226 0.000 1.181 225 A CA 1.372 53.281 52.037 -0.213 0.000 0.623 225 A CB -0.905 17.908 19.000 -0.311 0.000 0.818 225 A HN 0.738 nan 8.150 nan 0.000 0.443 226 W N 0.117 121.444 121.300 0.044 0.000 2.355 226 W HA -0.125 4.535 4.660 0.000 0.000 0.309 226 W C 2.396 178.953 176.519 0.064 0.000 1.206 226 W CA 1.495 58.908 57.345 0.113 0.000 1.284 226 W CB -0.175 29.261 29.460 -0.040 0.000 1.145 226 W HN 0.424 nan 8.180 nan 0.000 0.502 227 E N -0.427 119.936 120.200 0.272 0.000 2.160 227 E HA -0.191 4.160 4.350 0.000 0.000 0.195 227 E C 2.077 178.734 176.600 0.094 0.000 0.991 227 E CA 1.157 57.666 56.400 0.181 0.000 0.810 227 E CB -0.379 29.409 29.700 0.148 0.000 0.742 227 E HN 0.234 nan 8.360 nan 0.000 0.466 228 A N 0.251 123.085 122.820 0.024 0.000 2.238 228 A HA 0.212 4.532 4.320 0.000 0.000 0.208 228 A C 1.676 179.221 177.584 -0.065 0.000 1.177 228 A CA 0.761 52.779 52.037 -0.032 0.000 0.804 228 A CB -0.337 18.617 19.000 -0.076 0.000 0.823 228 A HN 0.319 nan 8.150 nan 0.000 0.482 229 G N -0.191 108.580 108.800 -0.048 0.000 2.160 229 G HA2 -0.293 3.667 3.960 0.000 0.000 0.251 229 G HA3 -0.293 3.667 3.960 0.000 0.000 0.251 229 G C 0.704 175.464 174.900 -0.234 0.000 1.008 229 G CA 0.684 45.743 45.100 -0.069 0.000 0.724 229 G HN 0.550 nan 8.290 nan 0.000 0.514 230 K N -0.987 119.130 120.400 -0.473 0.000 2.555 230 K HA 0.179 4.499 4.320 0.000 0.000 0.193 230 K C 0.889 176.972 176.600 -0.862 0.000 1.032 230 K CA 0.693 56.581 56.287 -0.665 0.000 1.004 230 K CB -0.043 31.981 32.500 -0.794 0.000 0.804 230 K HN 0.496 nan 8.250 nan 0.000 0.496 231 F N -1.113 118.569 119.950 -0.446 0.000 2.654 231 F HA 0.236 4.763 4.527 0.000 0.000 0.303 231 F C 1.894 177.521 175.800 -0.288 0.000 1.099 231 F CA -0.600 57.111 58.000 -0.481 0.000 1.270 231 F CB 0.058 38.477 39.000 -0.967 0.000 1.024 231 F HN -0.053 nan 8.300 nan 0.000 0.548 232 G N 0.638 109.384 108.800 -0.090 0.000 2.469 232 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 232 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 232 G C 1.615 176.484 174.900 -0.051 0.000 1.136 232 G CA 1.089 46.175 45.100 -0.022 0.000 0.759 232 G HN 0.254 nan 8.290 nan 0.000 0.562 233 N N -0.286 118.326 118.700 -0.147 0.000 2.356 233 N HA 0.033 4.773 4.740 0.000 0.000 0.178 233 N C 1.868 177.157 175.510 -0.370 0.000 1.075 233 N CA 0.672 53.603 53.050 -0.199 0.000 0.889 233 N CB 0.395 38.783 38.487 -0.165 0.000 0.999 233 N HN 0.643 nan 8.380 nan 0.000 0.464 234 E N 0.303 120.256 120.200 -0.412 0.000 2.127 234 E HA 0.055 4.405 4.350 0.000 0.000 0.191 234 E C -0.139 176.439 176.600 -0.037 0.000 0.964 234 E CA 0.330 56.531 56.400 -0.331 0.000 0.832 234 E CB 0.564 30.159 29.700 -0.175 0.000 0.790 234 E HN -0.169 nan 8.360 nan 0.000 0.465 235 V N 3.109 123.041 119.914 0.030 0.000 2.481 235 V HA 0.279 4.399 4.120 0.000 0.000 0.286 235 V C 0.226 176.379 176.094 0.099 0.000 1.042 235 V CA -0.562 61.801 62.300 0.106 0.000 0.928 235 V CB 1.299 33.262 31.823 0.233 0.000 0.986 235 V HN 0.242 nan 8.190 nan 0.000 0.462 236 I N 3.665 124.287 120.570 0.087 0.000 2.493 236 I HA 0.698 4.868 4.170 0.000 0.000 0.298 236 I C -2.523 173.638 176.117 0.073 0.000 0.998 236 I CA -2.546 58.798 61.300 0.074 0.000 1.137 236 I CB 2.177 40.209 38.000 0.054 0.000 1.310 236 I HN 0.373 nan 8.210 nan 0.000 0.445 237 P HA 0.164 nan 4.420 nan 0.000 0.275 237 P C -0.691 176.629 177.300 0.033 0.000 1.228 237 P CA -0.189 62.942 63.100 0.050 0.000 0.786 237 P CB 1.679 33.406 31.700 0.045 0.000 0.927 238 V N 2.691 122.618 119.914 0.022 0.000 2.459 238 V HA 0.278 4.398 4.120 0.000 0.000 0.295 238 V C 0.427 176.524 176.094 0.005 0.000 1.029 238 V CA -0.245 62.063 62.300 0.013 0.000 0.874 238 V CB 1.713 33.542 31.823 0.010 0.000 0.985 238 V HN 0.528 nan 8.190 nan 0.000 0.438 239 T N 4.633 119.190 114.554 0.005 0.000 2.733 239 T HA 0.438 4.788 4.350 0.000 0.000 0.294 239 T C -0.196 174.503 174.700 -0.003 0.000 0.956 239 T CA -0.229 61.871 62.100 0.001 0.000 0.987 239 T CB 1.102 69.972 68.868 0.003 0.000 0.920 239 T HN 0.365 nan 8.240 nan 0.000 0.470 240 V N 4.661 124.571 119.914 -0.008 0.000 2.364 240 V HA 0.387 4.507 4.120 0.000 0.000 0.272 240 V C 0.460 176.548 176.094 -0.010 0.000 1.036 240 V CA -0.590 61.704 62.300 -0.010 0.000 0.880 240 V CB 1.221 33.035 31.823 -0.016 0.000 0.991 240 V HN 0.897 nan 8.190 nan 0.000 0.460 241 T N 4.899 119.448 114.554 -0.008 0.000 2.791 241 T HA 0.577 4.927 4.350 0.000 0.000 0.288 241 T C -0.402 174.293 174.700 -0.009 0.000 0.999 241 T CA -0.326 61.770 62.100 -0.008 0.000 0.952 241 T CB 1.464 70.329 68.868 -0.005 0.000 0.938 241 T HN 0.346 nan 8.240 nan 0.000 0.444 242 V N 3.845 123.753 119.914 -0.010 0.000 2.487 242 V HA 0.413 4.533 4.120 0.000 0.000 0.298 242 V C 0.229 176.318 176.094 -0.009 0.000 1.028 242 V CA -1.218 61.075 62.300 -0.011 0.000 0.860 242 V CB 1.876 33.691 31.823 -0.014 0.000 0.991 242 V HN 0.730 nan 8.190 nan 0.000 0.427 243 K N 3.266 123.661 120.400 -0.008 0.000 2.504 243 K HA 0.297 4.618 4.320 0.000 0.000 0.278 243 K C 1.202 177.797 176.600 -0.008 0.000 1.025 243 K CA 1.571 57.853 56.287 -0.007 0.000 1.093 243 K CB -0.088 32.409 32.500 -0.006 0.000 0.873 243 K HN 1.171 nan 8.250 nan 0.000 0.483 244 G N 2.382 111.177 108.800 -0.007 0.000 2.184 244 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 244 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 244 G C -0.307 174.588 174.900 -0.008 0.000 0.975 244 G CA 0.221 45.316 45.100 -0.007 0.000 0.642 244 G HN 0.546 nan 8.290 nan 0.000 0.536 245 Q N 0.182 119.977 119.800 -0.009 0.000 2.348 245 Q HA 0.545 4.886 4.340 0.000 0.000 0.271 245 Q C -2.310 173.685 176.000 -0.010 0.000 1.067 245 Q CA -1.680 54.117 55.803 -0.010 0.000 0.839 245 Q CB 2.171 30.902 28.738 -0.012 0.000 1.354 245 Q HN 0.301 nan 8.270 nan 0.000 0.447 246 P HA 0.118 nan 4.420 nan 0.000 0.271 246 P C -0.669 176.625 177.300 -0.010 0.000 1.218 246 P CA -0.315 62.779 63.100 -0.009 0.000 0.780 246 P CB 0.616 32.310 31.700 -0.010 0.000 0.901 247 D N 0.588 120.983 120.400 -0.008 0.000 2.472 247 D HA 0.116 4.756 4.640 0.000 0.000 0.237 247 D C -0.183 176.111 176.300 -0.011 0.000 1.141 247 D CA 0.435 54.430 54.000 -0.008 0.000 0.875 247 D CB 0.327 41.123 40.800 -0.005 0.000 1.192 247 D HN -0.018 nan 8.370 nan 0.000 0.450 248 V N 2.848 122.755 119.914 -0.013 0.000 2.409 248 V HA 0.237 4.357 4.120 0.000 0.000 0.291 248 V C 0.022 176.108 176.094 -0.015 0.000 1.020 248 V CA -0.873 61.417 62.300 -0.016 0.000 0.848 248 V CB 1.892 33.702 31.823 -0.022 0.000 0.990 248 V HN 0.225 nan 8.190 nan 0.000 0.430 249 V N 5.960 125.866 119.914 -0.014 0.000 2.364 249 V HA 0.311 4.431 4.120 0.000 0.000 0.272 249 V C 0.064 176.146 176.094 -0.019 0.000 1.036 249 V CA -0.458 61.836 62.300 -0.010 0.000 0.880 249 V CB 1.593 33.414 31.823 -0.003 0.000 0.991 249 V HN 0.625 nan 8.190 nan 0.000 0.460 250 V N 6.821 126.723 119.914 -0.019 0.000 2.348 250 V HA 0.294 4.414 4.120 0.000 0.000 0.270 250 V C 0.916 176.994 176.094 -0.026 0.000 1.037 250 V CA -0.409 61.870 62.300 -0.035 0.000 0.872 250 V CB 0.948 32.750 31.823 -0.034 0.000 1.002 250 V HN 1.040 nan 8.190 nan 0.000 0.464 251 K N 3.558 123.929 120.400 -0.047 0.000 2.380 251 K HA 0.328 4.648 4.320 0.000 0.000 0.198 251 K C 0.333 176.888 176.600 -0.074 0.000 1.070 251 K CA -0.201 56.079 56.287 -0.012 0.000 1.040 251 K CB 0.932 33.441 32.500 0.015 0.000 0.903 251 K HN 0.749 nan 8.250 nan 0.000 0.549 252 E N 0.852 120.891 120.200 -0.269 0.000 2.416 252 E HA 0.238 4.588 4.350 0.000 0.000 0.273 252 E C -1.448 174.844 176.600 -0.513 0.000 0.935 252 E CA -1.064 54.889 56.400 -0.746 0.000 0.784 252 E CB 0.970 29.920 29.700 -1.250 0.000 1.301 252 E HN -0.120 nan 8.360 nan 0.000 0.454 253 D N 1.444 121.511 120.400 -0.555 0.000 2.488 253 D HA -0.059 4.581 4.640 0.000 0.000 0.238 253 D C 0.473 176.676 176.300 -0.162 0.000 1.138 253 D CA 0.531 54.439 54.000 -0.154 0.000 0.873 253 D CB 1.256 42.111 40.800 0.092 0.000 1.183 253 D HN 0.644 nan 8.370 nan 0.000 0.458 254 E N 1.384 121.522 120.200 -0.103 0.000 2.112 254 E HA -0.162 4.188 4.350 0.000 0.000 0.190 254 E C 1.257 177.779 176.600 -0.130 0.000 0.979 254 E CA 0.492 56.809 56.400 -0.138 0.000 0.814 254 E CB 0.290 29.944 29.700 -0.077 0.000 0.762 254 E HN 0.288 nan 8.360 nan 0.000 0.460 255 E N -0.156 120.042 120.200 -0.003 0.000 2.106 255 E HA -0.195 4.155 4.350 0.000 0.000 0.192 255 E C 1.827 178.509 176.600 0.136 0.000 0.984 255 E CA 1.406 57.848 56.400 0.071 0.000 0.806 255 E CB -0.389 29.375 29.700 0.107 0.000 0.750 255 E HN 0.554 nan 8.360 nan 0.000 0.458 256 Y N -0.319 120.037 120.300 0.094 0.000 2.421 256 Y HA 0.059 4.609 4.550 0.000 0.000 0.292 256 Y C 1.486 177.548 175.900 0.270 0.000 1.136 256 Y CA 0.935 59.166 58.100 0.218 0.000 1.255 256 Y CB -0.246 38.304 38.460 0.149 0.000 0.991 256 Y HN -0.123 nan 8.280 nan 0.000 0.552 257 K N 0.743 120.884 120.400 -0.432 0.000 2.305 257 K HA 0.086 4.406 4.320 0.000 0.000 0.199 257 K C 0.625 177.135 176.600 -0.151 0.000 1.047 257 K CA 0.343 56.422 56.287 -0.347 0.000 0.976 257 K CB 0.005 32.212 32.500 -0.489 0.000 0.765 257 K HN 0.231 nan 8.250 nan 0.000 0.474 258 R N 1.625 122.096 120.500 -0.048 0.000 4.164 258 R HA 0.138 4.478 4.340 0.000 0.000 0.195 258 R C -0.891 175.376 176.300 -0.055 0.000 1.712 258 R CA -0.014 56.072 56.100 -0.024 0.000 1.457 258 R CB 0.100 30.420 30.300 0.033 0.000 1.387 258 R HN -0.086 nan 8.270 nan 0.000 0.785 259 V N 0.703 120.509 119.914 -0.181 0.000 2.969 259 V HA 0.267 4.388 4.120 0.000 0.000 0.304 259 V C -1.796 174.138 176.094 -0.266 0.000 1.192 259 V CA -0.849 61.253 62.300 -0.331 0.000 0.962 259 V CB 2.711 34.063 31.823 -0.784 0.000 1.045 259 V HN 0.317 nan 8.190 nan 0.000 0.428 260 D N 4.852 125.154 120.400 -0.163 0.000 2.421 260 D HA 0.337 4.978 4.640 0.000 0.000 0.254 260 D C 0.508 176.839 176.300 0.052 0.000 1.238 260 D CA -0.390 53.545 54.000 -0.107 0.000 0.919 260 D CB 1.048 41.812 40.800 -0.060 0.000 1.152 260 D HN 0.304 nan 8.370 nan 0.000 0.552 261 F N 1.663 121.553 119.950 -0.101 0.000 2.161 261 F HA -0.172 4.355 4.527 0.000 0.000 0.300 261 F C 2.682 178.457 175.800 -0.041 0.000 1.089 261 F CA 1.252 59.209 58.000 -0.072 0.000 1.282 261 F CB -1.194 37.779 39.000 -0.044 0.000 1.010 261 F HN 0.443 nan 8.300 nan 0.000 0.485 262 S N -0.172 115.620 115.700 0.153 0.000 2.399 262 S HA -0.200 4.270 4.470 0.000 0.000 0.231 262 S C 1.884 176.517 174.600 0.054 0.000 1.022 262 S CA 1.142 59.391 58.200 0.082 0.000 0.983 262 S CB -0.491 62.737 63.200 0.047 0.000 0.803 262 S HN 0.415 nan 8.310 nan 0.000 0.480 263 K N 0.502 120.930 120.400 0.046 0.000 2.305 263 K HA 0.189 4.509 4.320 0.000 0.000 0.199 263 K C 1.972 178.593 176.600 0.035 0.000 1.047 263 K CA 0.649 56.954 56.287 0.030 0.000 0.976 263 K CB -0.309 32.200 32.500 0.015 0.000 0.765 263 K HN 0.216 nan 8.250 nan 0.000 0.474 264 V N 2.583 122.527 119.914 0.051 0.000 2.233 264 V HA -0.255 3.865 4.120 0.000 0.000 0.252 264 V C -0.925 175.190 176.094 0.036 0.000 1.063 264 V CA 2.189 64.517 62.300 0.047 0.000 1.032 264 V CB -1.101 30.749 31.823 0.044 0.000 0.645 264 V HN 0.310 nan 8.190 nan 0.000 0.446 265 P HA -0.092 nan 4.420 nan 0.000 0.237 265 P C 0.920 178.232 177.300 0.020 0.000 1.178 265 P CA 1.171 64.285 63.100 0.022 0.000 0.766 265 P CB -0.064 31.645 31.700 0.016 0.000 0.876 266 K N -0.807 119.605 120.400 0.020 0.000 2.361 266 K HA 0.194 4.514 4.320 0.000 0.000 0.194 266 K C 0.985 177.592 176.600 0.012 0.000 1.032 266 K CA -0.161 56.135 56.287 0.014 0.000 1.048 266 K CB 0.078 32.585 32.500 0.012 0.000 0.842 266 K HN 0.163 nan 8.250 nan 0.000 0.526 267 L N 2.390 123.623 121.223 0.016 0.000 2.483 267 L HA 0.040 4.380 4.340 0.000 0.000 0.276 267 L C 0.643 177.515 176.870 0.004 0.000 1.213 267 L CA -0.125 54.722 54.840 0.011 0.000 0.843 267 L CB 0.179 42.251 42.059 0.022 0.000 1.107 267 L HN 0.116 nan 8.230 nan 0.000 0.487 268 K N 1.206 121.599 120.400 -0.011 0.000 2.414 268 K HA 0.046 4.366 4.320 0.000 0.000 0.272 268 K C -0.096 176.486 176.600 -0.030 0.000 0.993 268 K CA -0.370 55.903 56.287 -0.023 0.000 0.964 268 K CB 0.627 33.103 32.500 -0.039 0.000 0.925 268 K HN 0.682 nan 8.250 nan 0.000 0.487 269 T N 1.172 115.712 114.554 -0.024 0.000 2.863 269 T HA 0.158 4.509 4.350 0.000 0.000 0.299 269 T C 1.216 175.869 174.700 -0.078 0.000 0.973 269 T CA -0.699 61.391 62.100 -0.018 0.000 0.994 269 T CB 0.431 69.308 68.868 0.016 0.000 0.961 269 T HN 0.433 nan 8.240 nan 0.000 0.552 270 V N -0.150 119.642 119.914 -0.202 0.000 2.809 270 V HA 0.132 4.252 4.120 0.000 0.000 0.256 270 V C 1.437 177.222 176.094 -0.514 0.000 1.080 270 V CA 0.717 62.774 62.300 -0.405 0.000 1.102 270 V CB -1.271 30.199 31.823 -0.588 0.000 0.705 270 V HN 0.711 nan 8.190 nan 0.000 0.475 271 F N 0.668 120.589 119.950 -0.049 0.000 2.746 271 F HA 0.431 4.958 4.527 0.000 0.000 0.297 271 F C 1.290 177.070 175.800 -0.033 0.000 1.113 271 F CA 0.104 58.066 58.000 -0.062 0.000 1.367 271 F CB 0.267 39.216 39.000 -0.086 0.000 1.111 271 F HN 0.264 nan 8.300 nan 0.000 0.590 272 Q N 1.008 120.866 119.800 0.098 0.000 2.759 272 Q HA 0.119 4.459 4.340 0.000 0.000 0.225 272 Q C 0.767 176.780 176.000 0.023 0.000 0.823 272 Q CA -0.267 55.572 55.803 0.059 0.000 0.828 272 Q CB 1.107 29.881 28.738 0.060 0.000 1.425 272 Q HN 0.375 nan 8.270 nan 0.000 0.449 273 K N 1.869 122.273 120.400 0.007 0.000 2.074 273 K HA -0.124 4.196 4.320 0.000 0.000 0.209 273 K C 0.302 176.902 176.600 0.001 0.000 1.048 273 K CA 1.314 57.598 56.287 -0.005 0.000 0.926 273 K CB 0.206 32.702 32.500 -0.007 0.000 0.713 273 K HN 0.435 nan 8.250 nan 0.000 0.444 274 E N 0.776 120.980 120.200 0.007 0.000 2.151 274 E HA 0.124 4.474 4.350 0.000 0.000 0.275 274 E C -1.075 175.530 176.600 0.008 0.000 0.936 274 E CA -0.425 55.979 56.400 0.006 0.000 0.777 274 E CB 0.723 30.427 29.700 0.006 0.000 1.108 274 E HN 0.378 nan 8.360 nan 0.000 0.401 275 N N 2.003 120.707 118.700 0.006 0.000 2.721 275 N HA -0.220 4.521 4.740 0.000 0.000 0.249 275 N C -0.067 175.448 175.510 0.009 0.000 1.072 275 N CA 0.607 53.661 53.050 0.006 0.000 0.710 275 N CB -0.653 37.836 38.487 0.003 0.000 0.993 275 N HN 0.557 nan 8.380 nan 0.000 0.547 276 G N -1.029 107.780 108.800 0.015 0.000 2.616 276 G HA2 0.432 4.392 3.960 0.000 0.000 0.268 276 G HA3 0.432 4.392 3.960 0.000 0.000 0.268 276 G C 0.991 175.907 174.900 0.027 0.000 1.213 276 G CA 0.350 45.465 45.100 0.025 0.000 0.926 276 G HN 0.293 nan 8.290 nan 0.000 0.523 277 T N -4.349 110.228 114.554 0.038 0.000 3.098 277 T HA 0.164 4.514 4.350 0.000 0.000 0.256 277 T C 0.443 175.190 174.700 0.078 0.000 0.921 277 T CA 0.082 62.207 62.100 0.042 0.000 0.916 277 T CB 0.012 68.891 68.868 0.019 0.000 1.246 277 T HN 0.314 nan 8.240 nan 0.000 0.511 278 V N 4.005 123.986 119.914 0.111 0.000 2.498 278 V HA 0.642 4.762 4.120 0.000 0.000 0.279 278 V C 0.656 176.885 176.094 0.225 0.000 1.048 278 V CA -0.035 62.389 62.300 0.206 0.000 0.967 278 V CB 0.834 32.804 31.823 0.245 0.000 0.988 278 V HN 0.809 nan 8.190 nan 0.000 0.473 279 T N 1.429 116.115 114.554 0.221 0.000 2.864 279 T HA 0.684 5.034 4.350 0.000 0.000 0.289 279 T C 1.060 175.865 174.700 0.175 0.000 1.082 279 T CA -0.048 62.132 62.100 0.133 0.000 1.009 279 T CB 1.940 70.865 68.868 0.094 0.000 1.234 279 T HN 0.635 nan 8.240 nan 0.000 0.526 280 A N 0.464 123.337 122.820 0.088 0.000 1.940 280 A HA 0.196 4.517 4.320 0.000 0.000 0.219 280 A C 2.491 180.172 177.584 0.163 0.000 1.176 280 A CA 2.179 54.280 52.037 0.107 0.000 0.631 280 A CB -1.509 17.518 19.000 0.046 0.000 0.814 280 A HN 1.302 nan 8.150 nan 0.000 0.446 281 A N 0.969 123.883 122.820 0.156 0.000 1.898 281 A HA -0.111 4.209 4.320 0.000 0.000 0.214 281 A C 1.703 179.455 177.584 0.280 0.000 1.183 281 A CA 1.683 53.843 52.037 0.204 0.000 0.622 281 A CB -0.573 18.507 19.000 0.134 0.000 0.824 281 A HN 0.754 nan 8.150 nan 0.000 0.444 282 N N -0.150 118.697 118.700 0.244 0.000 2.336 282 N HA 0.335 5.075 4.740 0.000 0.000 0.189 282 N C 0.332 176.017 175.510 0.291 0.000 1.113 282 N CA 0.678 53.887 53.050 0.265 0.000 0.858 282 N CB -0.189 38.431 38.487 0.222 0.000 0.970 282 N HN 0.379 nan 8.380 nan 0.000 0.471 283 A N 0.279 123.282 122.820 0.305 0.000 2.269 283 A HA 0.647 4.968 4.320 0.000 0.000 0.319 283 A C 0.473 178.095 177.584 0.063 0.000 1.110 283 A CA -0.472 51.720 52.037 0.259 0.000 0.847 283 A CB 0.405 19.680 19.000 0.458 0.000 1.161 283 A HN 0.416 nan 8.150 nan 0.000 0.497 284 S N 0.197 115.798 115.700 -0.164 0.000 2.596 284 S HA 0.489 4.959 4.470 0.000 0.000 0.260 284 S C 0.502 175.108 174.600 0.010 0.000 1.336 284 S CA 0.255 58.408 58.200 -0.078 0.000 0.993 284 S CB 0.303 63.426 63.200 -0.129 0.000 0.923 284 S HN 1.276 nan 8.310 nan 0.000 0.567 285 T N -1.153 113.431 114.554 0.051 0.000 2.922 285 T HA 0.643 4.994 4.350 0.000 0.000 0.281 285 T C -0.129 174.577 174.700 0.011 0.000 1.005 285 T CA -1.160 60.971 62.100 0.052 0.000 0.982 285 T CB 0.196 69.115 68.868 0.086 0.000 1.158 285 T HN 0.566 nan 8.240 nan 0.000 0.566 286 L N 1.455 122.645 121.223 -0.054 0.000 2.312 286 L HA 0.620 4.960 4.340 0.000 0.000 0.281 286 L C -0.241 176.660 176.870 0.052 0.000 1.070 286 L CA -0.735 54.038 54.840 -0.113 0.000 0.805 286 L CB 0.633 42.420 42.059 -0.453 0.000 1.174 286 L HN 0.745 nan 8.230 nan 0.000 0.434 287 N N 0.423 119.163 118.700 0.067 0.000 2.825 287 N HA 0.458 5.199 4.740 0.000 0.000 0.253 287 N C -1.933 173.622 175.510 0.076 0.000 1.426 287 N CA -0.886 52.224 53.050 0.099 0.000 0.851 287 N CB 1.676 40.207 38.487 0.074 0.000 1.470 287 N HN 0.419 nan 8.380 nan 0.000 0.517 288 D N -0.376 120.063 120.400 0.065 0.000 2.498 288 D HA 0.762 5.402 4.640 0.000 0.000 0.247 288 D C -0.196 176.123 176.300 0.031 0.000 1.070 288 D CA -0.214 53.812 54.000 0.042 0.000 0.842 288 D CB 1.836 42.656 40.800 0.033 0.000 1.361 288 D HN 0.670 nan 8.370 nan 0.000 0.484 289 G N -0.595 108.220 108.800 0.025 0.000 2.328 289 G HA2 0.632 4.592 3.960 0.000 0.000 0.295 289 G HA3 0.632 4.592 3.960 0.000 0.000 0.295 289 G C -1.976 172.940 174.900 0.026 0.000 1.413 289 G CA -0.316 44.800 45.100 0.027 0.000 0.817 289 G HN 0.602 nan 8.290 nan 0.000 0.546 290 A N -1.130 121.708 122.820 0.031 0.000 2.549 290 A HA 1.091 5.411 4.320 0.000 0.000 0.297 290 A C -0.325 177.283 177.584 0.041 0.000 1.061 290 A CA 0.227 52.283 52.037 0.032 0.000 0.690 290 A CB 1.592 20.608 19.000 0.027 0.000 1.287 290 A HN 2.543 nan 8.150 nan 0.000 0.402 291 A N 0.143 122.989 122.820 0.043 0.000 2.475 291 A HA 0.994 5.314 4.320 0.000 0.000 0.301 291 A C -0.424 177.188 177.584 0.047 0.000 1.059 291 A CA 0.004 52.073 52.037 0.052 0.000 0.710 291 A CB 1.531 20.568 19.000 0.061 0.000 1.288 291 A HN 2.597 nan 8.150 nan 0.000 0.408 292 A N 1.045 123.895 122.820 0.050 0.000 2.520 292 A HA 0.754 5.074 4.320 0.000 0.000 0.298 292 A C -1.750 175.858 177.584 0.040 0.000 1.051 292 A CA -0.364 51.696 52.037 0.039 0.000 0.690 292 A CB 1.017 20.036 19.000 0.032 0.000 1.281 292 A HN 0.886 nan 8.150 nan 0.000 0.402 293 L N 1.303 122.540 121.223 0.024 0.000 2.362 293 L HA 0.599 4.940 4.340 0.000 0.000 0.271 293 L C -0.231 176.637 176.870 -0.003 0.000 1.002 293 L CA -0.606 54.242 54.840 0.013 0.000 0.818 293 L CB 1.990 44.051 42.059 0.003 0.000 1.298 293 L HN 0.432 nan 8.230 nan 0.000 0.420 294 V N 4.271 124.182 119.914 -0.005 0.000 2.406 294 V HA 0.405 4.525 4.120 0.000 0.000 0.272 294 V C 0.044 176.123 176.094 -0.025 0.000 1.043 294 V CA -0.367 61.923 62.300 -0.016 0.000 0.915 294 V CB 1.037 32.854 31.823 -0.010 0.000 0.988 294 V HN 0.466 nan 8.190 nan 0.000 0.466 295 L N 6.332 127.534 121.223 -0.036 0.000 2.334 295 L HA 0.719 5.060 4.340 0.000 0.000 0.276 295 L C -0.246 176.603 176.870 -0.034 0.000 1.014 295 L CA -0.389 54.429 54.840 -0.036 0.000 0.815 295 L CB 1.850 43.881 42.059 -0.046 0.000 1.268 295 L HN 0.501 nan 8.230 nan 0.000 0.428 296 M N 0.982 120.567 119.600 -0.025 0.000 2.531 296 M HA 0.329 4.809 4.480 0.000 0.000 0.286 296 M C -0.239 176.053 176.300 -0.014 0.000 1.232 296 M CA -0.720 54.567 55.300 -0.021 0.000 0.877 296 M CB 2.806 35.394 32.600 -0.019 0.000 1.726 296 M HN 0.668 nan 8.290 nan 0.000 0.463 297 T N -0.593 113.953 114.554 -0.012 0.000 2.900 297 T HA 0.328 4.678 4.350 0.000 0.000 0.307 297 T C 1.182 175.877 174.700 -0.009 0.000 1.065 297 T CA 0.044 62.139 62.100 -0.008 0.000 1.105 297 T CB 0.976 69.839 68.868 -0.008 0.000 0.979 297 T HN 0.746 nan 8.240 nan 0.000 0.544 298 A N 1.924 124.739 122.820 -0.007 0.000 1.927 298 A HA -0.169 4.151 4.320 0.000 0.000 0.220 298 A C 2.095 179.674 177.584 -0.009 0.000 1.185 298 A CA 1.970 54.001 52.037 -0.009 0.000 0.639 298 A CB -0.974 18.021 19.000 -0.008 0.000 0.820 298 A HN 0.934 nan 8.150 nan 0.000 0.451 299 D N -0.168 120.228 120.400 -0.008 0.000 2.117 299 D HA -0.052 4.588 4.640 0.000 0.000 0.197 299 D C 2.271 178.567 176.300 -0.007 0.000 0.987 299 D CA 1.548 55.544 54.000 -0.007 0.000 0.829 299 D CB -0.467 40.330 40.800 -0.005 0.000 0.961 299 D HN 0.450 nan 8.370 nan 0.000 0.460 300 A N 1.154 123.970 122.820 -0.008 0.000 1.898 300 A HA -0.030 4.291 4.320 0.000 0.000 0.216 300 A C 2.338 179.916 177.584 -0.010 0.000 1.181 300 A CA 2.140 54.172 52.037 -0.008 0.000 0.620 300 A CB -0.692 18.302 19.000 -0.010 0.000 0.819 300 A HN 0.230 nan 8.150 nan 0.000 0.442 301 A N -0.026 122.787 122.820 -0.011 0.000 1.908 301 A HA -0.191 4.129 4.320 0.000 0.000 0.218 301 A C 2.080 179.657 177.584 -0.011 0.000 1.181 301 A CA 2.463 54.492 52.037 -0.013 0.000 0.627 301 A CB -0.411 18.579 19.000 -0.016 0.000 0.818 301 A HN 0.469 nan 8.150 nan 0.000 0.445 302 K N 0.252 120.645 120.400 -0.011 0.000 2.025 302 K HA -0.121 4.199 4.320 0.000 0.000 0.207 302 K C 2.185 178.780 176.600 -0.008 0.000 1.049 302 K CA 1.798 58.080 56.287 -0.010 0.000 0.933 302 K CB -0.403 32.092 32.500 -0.009 0.000 0.714 302 K HN 0.437 nan 8.250 nan 0.000 0.438 303 R N 0.066 120.562 120.500 -0.007 0.000 2.091 303 R HA -0.075 4.265 4.340 0.000 0.000 0.238 303 R C 1.779 178.076 176.300 -0.005 0.000 1.136 303 R CA 1.747 57.843 56.100 -0.005 0.000 0.959 303 R CB -0.277 30.020 30.300 -0.005 0.000 0.856 303 R HN 0.288 nan 8.270 nan 0.000 0.437 304 L N 0.869 122.088 121.223 -0.006 0.000 2.591 304 L HA 0.076 4.416 4.340 0.000 0.000 0.228 304 L C 0.003 176.870 176.870 -0.006 0.000 1.133 304 L CA -0.022 54.815 54.840 -0.006 0.000 0.880 304 L CB -0.088 41.967 42.059 -0.007 0.000 1.033 304 L HN 0.307 nan 8.230 nan 0.000 0.450 305 N N 0.762 119.458 118.700 -0.007 0.000 2.725 305 N HA -0.140 4.600 4.740 0.000 0.000 0.251 305 N C -0.213 175.291 175.510 -0.008 0.000 1.031 305 N CA 0.961 54.007 53.050 -0.008 0.000 0.720 305 N CB -1.325 37.158 38.487 -0.006 0.000 0.930 305 N HN 0.281 nan 8.380 nan 0.000 0.543 306 V N -2.978 116.930 119.914 -0.010 0.000 2.837 306 V HA 0.623 4.743 4.120 0.000 0.000 0.310 306 V C 0.914 176.999 176.094 -0.015 0.000 1.059 306 V CA -0.444 61.849 62.300 -0.011 0.000 1.004 306 V CB 2.014 33.831 31.823 -0.011 0.000 1.045 306 V HN 0.121 nan 8.190 nan 0.000 0.465 307 T N 4.471 119.015 114.554 -0.016 0.000 2.811 307 T HA 0.456 4.806 4.350 0.000 0.000 0.309 307 T C -2.447 172.235 174.700 -0.029 0.000 1.005 307 T CA -0.559 61.528 62.100 -0.022 0.000 0.955 307 T CB 0.572 69.427 68.868 -0.020 0.000 0.970 307 T HN 0.747 nan 8.240 nan 0.000 0.496 308 P HA 0.225 nan 4.420 nan 0.000 0.271 308 P C 0.652 177.917 177.300 -0.058 0.000 1.216 308 P CA -0.334 62.741 63.100 -0.043 0.000 0.776 308 P CB 0.791 32.468 31.700 -0.038 0.000 0.881 309 L N 1.035 122.212 121.223 -0.076 0.000 2.127 309 L HA 0.227 4.567 4.340 0.000 0.000 0.203 309 L C 1.037 177.843 176.870 -0.106 0.000 1.080 309 L CA 0.932 55.708 54.840 -0.107 0.000 0.768 309 L CB -0.298 41.661 42.059 -0.165 0.000 0.924 309 L HN 0.419 nan 8.230 nan 0.000 0.444 310 A N 0.023 122.788 122.820 -0.091 0.000 2.594 310 A HA 0.607 4.928 4.320 0.000 0.000 0.295 310 A C -0.984 176.569 177.584 -0.053 0.000 1.071 310 A CA -0.756 51.232 52.037 -0.083 0.000 0.685 310 A CB 1.217 20.162 19.000 -0.092 0.000 1.285 310 A HN 0.210 nan 8.150 nan 0.000 0.405 311 R N 1.227 121.700 120.500 -0.044 0.000 2.428 311 R HA 0.731 5.072 4.340 0.000 0.000 0.294 311 R C -1.080 175.230 176.300 0.018 0.000 1.000 311 R CA -0.534 55.558 56.100 -0.012 0.000 0.960 311 R CB 0.875 31.169 30.300 -0.011 0.000 1.076 311 R HN 0.520 nan 8.270 nan 0.000 0.475 312 I N 3.945 124.542 120.570 0.047 0.000 2.363 312 I HA -0.000 4.170 4.170 0.000 0.000 0.292 312 I C 0.986 177.165 176.117 0.102 0.000 1.075 312 I CA -0.355 61.005 61.300 0.099 0.000 1.333 312 I CB 1.600 39.687 38.000 0.146 0.000 1.415 312 I HN 0.605 nan 8.210 nan 0.000 0.502 313 V N 6.214 126.185 119.914 0.095 0.000 2.374 313 V HA 0.222 4.342 4.120 0.000 0.000 0.241 313 V C 0.811 176.898 176.094 -0.012 0.000 1.034 313 V CA 1.114 63.449 62.300 0.058 0.000 1.037 313 V CB -0.167 31.716 31.823 0.101 0.000 0.682 313 V HN 0.860 nan 8.190 nan 0.000 0.463 314 A N -0.163 122.655 122.820 -0.003 0.000 2.608 314 A HA 0.767 5.087 4.320 0.000 0.000 0.292 314 A C -1.582 175.997 177.584 -0.008 0.000 1.066 314 A CA -0.498 51.441 52.037 -0.162 0.000 0.676 314 A CB 1.323 20.236 19.000 -0.144 0.000 1.277 314 A HN 0.438 nan 8.150 nan 0.000 0.413 315 F N -2.068 117.886 119.950 0.006 0.000 2.686 315 F HA 0.965 5.492 4.527 0.000 0.000 0.311 315 F C -0.264 175.548 175.800 0.021 0.000 1.128 315 F CA -0.681 57.328 58.000 0.015 0.000 0.946 315 F CB 1.398 40.411 39.000 0.021 0.000 1.336 315 F HN 1.535 nan 8.300 nan 0.000 0.457 316 A N 0.491 123.473 122.820 0.271 0.000 2.612 316 A HA 0.654 4.974 4.320 0.000 0.000 0.293 316 A C -2.230 175.451 177.584 0.162 0.000 1.075 316 A CA -0.811 51.328 52.037 0.170 0.000 0.680 316 A CB 1.664 20.718 19.000 0.090 0.000 1.279 316 A HN 0.768 nan 8.150 nan 0.000 0.411 317 D N 0.420 120.897 120.400 0.129 0.000 2.350 317 D HA 0.655 5.295 4.640 0.000 0.000 0.245 317 D C -0.270 176.087 176.300 0.094 0.000 1.036 317 D CA 0.096 54.160 54.000 0.106 0.000 0.848 317 D CB 2.236 43.089 40.800 0.089 0.000 1.307 317 D HN 0.853 nan 8.370 nan 0.000 0.469 318 A N 0.632 123.514 122.820 0.104 0.000 2.423 318 A HA 0.874 5.194 4.320 0.000 0.000 0.304 318 A C -1.270 176.367 177.584 0.088 0.000 1.104 318 A CA -0.597 51.500 52.037 0.100 0.000 0.757 318 A CB 1.985 21.084 19.000 0.166 0.000 1.313 318 A HN 0.590 nan 8.150 nan 0.000 0.423 319 A N 0.135 122.986 122.820 0.051 0.000 2.515 319 A HA 0.832 5.153 4.320 0.000 0.000 0.298 319 A C -0.406 177.180 177.584 0.004 0.000 1.059 319 A CA 0.044 52.106 52.037 0.043 0.000 0.698 319 A CB 1.207 20.221 19.000 0.022 0.000 1.289 319 A HN 2.343 nan 8.150 nan 0.000 0.404 320 V N -1.328 118.599 119.914 0.023 0.000 3.105 320 V HA 0.834 4.954 4.120 0.000 0.000 0.311 320 V C -0.092 175.997 176.094 -0.009 0.000 1.287 320 V CA -0.921 61.373 62.300 -0.010 0.000 1.066 320 V CB 1.087 32.932 31.823 0.037 0.000 1.105 320 V HN 0.990 nan 8.190 nan 0.000 0.462 321 E N 1.878 122.064 120.200 -0.024 0.000 2.652 321 E HA 0.146 4.496 4.350 0.000 0.000 0.255 321 E C -1.917 174.689 176.600 0.011 0.000 0.952 321 E CA -0.795 55.586 56.400 -0.031 0.000 0.947 321 E CB 0.953 30.635 29.700 -0.029 0.000 0.912 321 E HN 0.532 nan 8.360 nan 0.000 0.489 322 P HA -0.231 nan 4.420 nan 0.000 0.217 322 P C 1.340 178.755 177.300 0.192 0.000 1.158 322 P CA 1.275 64.440 63.100 0.109 0.000 0.887 322 P CB -0.009 31.753 31.700 0.103 0.000 0.792 323 I N -0.815 119.821 120.570 0.111 0.000 2.567 323 I HA -0.190 3.980 4.170 0.000 0.000 0.257 323 I C 0.555 176.624 176.117 -0.080 0.000 1.184 323 I CA 1.552 62.885 61.300 0.055 0.000 1.451 323 I CB -0.121 37.888 38.000 0.014 0.000 1.089 323 I HN -0.119 nan 8.210 nan 0.000 0.441 324 D N 0.408 120.782 120.400 -0.045 0.000 2.336 324 D HA -0.027 4.613 4.640 0.000 0.000 0.228 324 D C 1.671 177.915 176.300 -0.093 0.000 1.120 324 D CA 0.056 53.992 54.000 -0.106 0.000 0.839 324 D CB -0.117 40.667 40.800 -0.026 0.000 0.932 324 D HN 0.445 nan 8.370 nan 0.000 0.509 325 F N 1.050 121.022 119.950 0.038 0.000 2.184 325 F HA -0.073 4.454 4.527 0.000 0.000 0.301 325 F C -1.080 174.754 175.800 0.056 0.000 1.076 325 F CA 0.551 58.584 58.000 0.056 0.000 1.295 325 F CB -2.096 36.942 39.000 0.064 0.000 1.026 325 F HN -0.035 nan 8.300 nan 0.000 0.494 326 P HA -0.177 nan 4.420 nan 0.000 0.218 326 P C 1.799 179.072 177.300 -0.044 0.000 1.146 326 P CA 2.186 65.174 63.100 -0.186 0.000 0.813 326 P CB -0.360 31.124 31.700 -0.360 0.000 0.778 327 I N -5.677 114.870 120.570 -0.040 0.000 3.860 327 I HA 0.273 4.443 4.170 0.000 0.000 0.319 327 I C 1.843 177.994 176.117 0.058 0.000 1.279 327 I CA 0.316 61.603 61.300 -0.022 0.000 1.220 327 I CB -0.558 37.428 38.000 -0.023 0.000 1.027 327 I HN -0.241 nan 8.210 nan 0.000 0.428 328 A N 2.697 125.614 122.820 0.163 0.000 1.917 328 A HA -0.077 4.243 4.320 0.000 0.000 0.219 328 A C 0.122 177.810 177.584 0.173 0.000 1.182 328 A CA 1.904 54.085 52.037 0.239 0.000 0.633 328 A CB -1.957 17.173 19.000 0.217 0.000 0.819 328 A HN 0.415 nan 8.150 nan 0.000 0.448 329 P HA -0.073 nan 4.420 nan 0.000 0.222 329 P C 1.508 178.827 177.300 0.031 0.000 1.147 329 P CA 0.937 64.091 63.100 0.089 0.000 0.790 329 P CB -0.088 31.663 31.700 0.085 0.000 0.780 330 V N -1.452 118.403 119.914 -0.098 0.000 2.295 330 V HA -0.269 3.851 4.120 0.000 0.000 0.246 330 V C 2.055 178.003 176.094 -0.243 0.000 1.049 330 V CA 1.910 64.060 62.300 -0.251 0.000 1.024 330 V CB -1.403 30.120 31.823 -0.500 0.000 0.648 330 V HN 0.063 nan 8.190 nan 0.000 0.447 331 Y N 0.582 120.910 120.300 0.046 0.000 2.200 331 Y HA -0.031 4.519 4.550 0.000 0.000 0.290 331 Y C 2.528 178.461 175.900 0.055 0.000 1.137 331 Y CA 1.002 59.127 58.100 0.042 0.000 1.163 331 Y CB -1.176 37.302 38.460 0.031 0.000 0.988 331 Y HN 0.168 nan 8.280 nan 0.000 0.518 332 A N 0.311 123.250 122.820 0.198 0.000 1.877 332 A HA -0.156 4.164 4.320 0.000 0.000 0.216 332 A C 2.481 180.140 177.584 0.126 0.000 1.186 332 A CA 2.037 54.164 52.037 0.150 0.000 0.620 332 A CB -1.279 17.805 19.000 0.140 0.000 0.822 332 A HN 0.403 nan 8.150 nan 0.000 0.443 333 A N -0.633 122.265 122.820 0.130 0.000 1.877 333 A HA -0.081 4.239 4.320 0.000 0.000 0.216 333 A C 2.446 180.107 177.584 0.128 0.000 1.186 333 A CA 2.104 54.236 52.037 0.158 0.000 0.620 333 A CB -0.949 18.222 19.000 0.285 0.000 0.822 333 A HN 0.456 nan 8.150 nan 0.000 0.443 334 S N -0.506 115.260 115.700 0.110 0.000 2.383 334 S HA -0.184 4.286 4.470 0.000 0.000 0.229 334 S C 2.000 176.645 174.600 0.075 0.000 1.030 334 S CA 1.824 60.079 58.200 0.091 0.000 1.002 334 S CB -0.411 62.841 63.200 0.086 0.000 0.829 334 S HN 0.572 nan 8.310 nan 0.000 0.467 335 M N 0.876 120.527 119.600 0.086 0.000 2.086 335 M HA -0.123 4.357 4.480 0.000 0.000 0.261 335 M C 2.347 178.660 176.300 0.022 0.000 1.067 335 M CA 1.495 56.830 55.300 0.058 0.000 1.116 335 M CB -0.665 31.977 32.600 0.070 0.000 1.348 335 M HN 0.410 nan 8.290 nan 0.000 0.407 336 V N -1.385 118.543 119.914 0.023 0.000 2.358 336 V HA -0.198 3.922 4.120 0.000 0.000 0.246 336 V C 2.041 178.107 176.094 -0.046 0.000 1.047 336 V CA 1.521 63.812 62.300 -0.015 0.000 1.035 336 V CB -1.107 30.716 31.823 -0.001 0.000 0.658 336 V HN 0.456 nan 8.190 nan 0.000 0.452 337 L N 0.159 121.363 121.223 -0.033 0.000 2.012 337 L HA -0.198 4.142 4.340 0.000 0.000 0.210 337 L C 2.933 179.773 176.870 -0.050 0.000 1.073 337 L CA 2.593 57.399 54.840 -0.057 0.000 0.748 337 L CB -0.764 41.290 42.059 -0.009 0.000 0.891 337 L HN 0.382 nan 8.230 nan 0.000 0.431 338 K N 0.105 120.493 120.400 -0.019 0.000 2.097 338 K HA -0.253 4.068 4.320 0.000 0.000 0.206 338 K C 1.803 178.382 176.600 -0.035 0.000 1.049 338 K CA 1.902 58.178 56.287 -0.018 0.000 0.933 338 K CB -0.104 32.397 32.500 0.002 0.000 0.717 338 K HN 0.174 nan 8.250 nan 0.000 0.442 339 D N 0.222 120.596 120.400 -0.043 0.000 2.133 339 D HA -0.152 4.488 4.640 0.000 0.000 0.195 339 D C 1.481 177.741 176.300 -0.067 0.000 0.997 339 D CA 1.751 55.717 54.000 -0.058 0.000 0.840 339 D CB 0.210 40.964 40.800 -0.076 0.000 0.947 339 D HN 0.162 nan 8.370 nan 0.000 0.452 340 V N -3.966 115.900 119.914 -0.080 0.000 3.319 340 V HA 0.545 4.665 4.120 0.000 0.000 0.317 340 V C 1.252 177.292 176.094 -0.089 0.000 1.411 340 V CA 0.231 62.479 62.300 -0.087 0.000 1.112 340 V CB -0.125 31.634 31.823 -0.107 0.000 1.031 340 V HN 0.235 nan 8.190 nan 0.000 0.448 341 G N 1.095 109.851 108.800 -0.075 0.000 2.198 341 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 341 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 341 G C -0.153 174.697 174.900 -0.083 0.000 1.025 341 G CA 0.781 45.843 45.100 -0.063 0.000 0.769 341 G HN 0.605 nan 8.290 nan 0.000 0.507 342 L N -0.919 120.231 121.223 -0.122 0.000 2.375 342 L HA 0.611 4.951 4.340 0.000 0.000 0.268 342 L C 0.791 177.610 176.870 -0.085 0.000 1.058 342 L CA -0.908 53.841 54.840 -0.152 0.000 0.803 342 L CB 1.264 43.142 42.059 -0.300 0.000 1.212 342 L HN 0.048 nan 8.230 nan 0.000 0.451 343 K N 0.575 120.940 120.400 -0.058 0.000 2.166 343 K HA 0.241 4.562 4.320 0.000 0.000 0.245 343 K C 0.591 177.214 176.600 0.039 0.000 0.967 343 K CA -0.832 55.455 56.287 0.000 0.000 0.863 343 K CB 1.948 34.454 32.500 0.010 0.000 1.107 343 K HN 0.469 nan 8.250 nan 0.000 0.436 344 K N 0.606 121.076 120.400 0.117 0.000 2.160 344 K HA -0.241 4.079 4.320 0.000 0.000 0.206 344 K C 0.751 177.508 176.600 0.261 0.000 1.047 344 K CA 1.850 58.304 56.287 0.278 0.000 0.930 344 K CB -0.018 32.642 32.500 0.268 0.000 0.720 344 K HN 0.434 nan 8.250 nan 0.000 0.450 345 E N 1.286 121.571 120.200 0.142 0.000 2.268 345 E HA -0.119 4.231 4.350 0.000 0.000 0.195 345 E C 1.230 177.890 176.600 0.100 0.000 0.995 345 E CA 1.193 57.666 56.400 0.122 0.000 0.836 345 E CB -0.056 29.689 29.700 0.074 0.000 0.763 345 E HN 0.404 nan 8.360 nan 0.000 0.491 346 D N -0.038 120.395 120.400 0.055 0.000 2.348 346 D HA -0.057 4.583 4.640 0.000 0.000 0.216 346 D C 0.117 176.437 176.300 0.034 0.000 0.970 346 D CA 0.466 54.481 54.000 0.025 0.000 0.889 346 D CB 0.184 40.941 40.800 -0.072 0.000 0.912 346 D HN 0.135 nan 8.370 nan 0.000 0.524 347 I N 1.167 121.738 120.570 0.002 0.000 2.352 347 I HA 0.130 4.300 4.170 0.000 0.000 0.290 347 I C 1.416 177.527 176.117 -0.010 0.000 1.036 347 I CA -0.608 60.617 61.300 -0.125 0.000 1.336 347 I CB 0.928 38.585 38.000 -0.572 0.000 1.407 347 I HN -0.191 nan 8.210 nan 0.000 0.497 348 A N 6.918 129.734 122.820 -0.007 0.000 1.970 348 A HA 0.094 4.414 4.320 0.000 0.000 0.216 348 A C 1.011 178.626 177.584 0.050 0.000 1.170 348 A CA 0.843 52.901 52.037 0.034 0.000 0.645 348 A CB 0.184 19.189 19.000 0.010 0.000 0.816 348 A HN 0.697 nan 8.150 nan 0.000 0.447 349 M N -1.248 118.332 119.600 -0.033 0.000 2.277 349 M HA 0.476 4.956 4.480 0.000 0.000 0.282 349 M C -2.478 173.793 176.300 -0.049 0.000 1.074 349 M CA -0.392 54.931 55.300 0.038 0.000 0.954 349 M CB 1.454 34.059 32.600 0.010 0.000 1.672 349 M HN 0.284 nan 8.290 nan 0.000 0.471 350 W N 3.273 124.606 121.300 0.055 0.000 2.529 350 W HA 0.482 5.142 4.660 0.000 0.000 0.321 350 W C -0.365 176.196 176.519 0.070 0.000 1.047 350 W CA -0.291 57.087 57.345 0.055 0.000 1.216 350 W CB 1.331 30.817 29.460 0.043 0.000 1.357 350 W HN 0.369 nan 8.180 nan 0.000 0.489 351 E N 3.016 123.376 120.200 0.267 0.000 2.149 351 E HA 0.299 4.649 4.350 0.000 0.000 0.255 351 E C -1.149 175.567 176.600 0.194 0.000 0.888 351 E CA -0.582 55.942 56.400 0.206 0.000 0.742 351 E CB 1.678 31.474 29.700 0.159 0.000 1.164 351 E HN 0.152 nan 8.360 nan 0.000 0.422 352 V N 3.677 123.697 119.914 0.178 0.000 2.311 352 V HA 0.129 4.249 4.120 0.000 0.000 0.275 352 V C 0.406 176.537 176.094 0.062 0.000 1.022 352 V CA -1.027 61.347 62.300 0.123 0.000 0.830 352 V CB 1.045 32.920 31.823 0.088 0.000 1.012 352 V HN 0.480 nan 8.190 nan 0.000 0.452 353 N N 3.773 122.495 118.700 0.037 0.000 2.357 353 N HA -0.055 4.686 4.740 0.000 0.000 0.257 353 N C 0.541 176.008 175.510 -0.071 0.000 1.250 353 N CA 0.438 53.468 53.050 -0.033 0.000 0.862 353 N CB 0.508 38.950 38.487 -0.075 0.000 1.066 353 N HN 0.684 nan 8.380 nan 0.000 0.468 354 E N 2.903 123.044 120.200 -0.099 0.000 2.515 354 E HA 0.085 4.436 4.350 0.000 0.000 0.315 354 E C 0.785 177.266 176.600 -0.198 0.000 1.523 354 E CA -0.329 56.022 56.400 -0.080 0.000 1.704 354 E CB -0.116 29.595 29.700 0.018 0.000 1.395 354 E HN 0.665 nan 8.360 nan 0.000 0.490 355 A N 1.486 124.175 122.820 -0.218 0.000 1.892 355 A HA -0.128 4.192 4.320 0.000 0.000 0.218 355 A C 0.470 177.660 177.584 -0.657 0.000 1.188 355 A CA 1.308 53.137 52.037 -0.348 0.000 0.631 355 A CB -0.017 18.971 19.000 -0.021 0.000 0.822 355 A HN 0.348 nan 8.150 nan 0.000 0.447 356 F N -3.407 116.570 119.950 0.045 0.000 2.599 356 F HA 0.418 4.945 4.527 0.000 0.000 0.311 356 F C 1.371 177.164 175.800 -0.013 0.000 1.076 356 F CA -0.349 57.682 58.000 0.051 0.000 0.937 356 F CB 1.581 40.612 39.000 0.053 0.000 1.282 356 F HN -0.104 nan 8.300 nan 0.000 0.460 357 S N 1.192 117.007 115.700 0.193 0.000 2.374 357 S HA -0.171 4.299 4.470 0.000 0.000 0.227 357 S C 2.100 176.636 174.600 -0.107 0.000 1.037 357 S CA 1.218 59.436 58.200 0.030 0.000 1.024 357 S CB -0.262 63.073 63.200 0.226 0.000 0.861 357 S HN 0.647 nan 8.310 nan 0.000 0.456 358 L N 2.202 123.451 121.223 0.043 0.000 2.051 358 L HA -0.137 4.204 4.340 0.000 0.000 0.214 358 L C 2.123 178.949 176.870 -0.073 0.000 1.076 358 L CA 1.954 56.778 54.840 -0.026 0.000 0.758 358 L CB -1.215 40.825 42.059 -0.031 0.000 0.890 358 L HN 0.219 nan 8.230 nan 0.000 0.433 359 V N -0.145 119.770 119.914 0.001 0.000 2.287 359 V HA -0.275 3.846 4.120 0.000 0.000 0.248 359 V C 2.788 178.811 176.094 -0.118 0.000 1.053 359 V CA 1.685 63.976 62.300 -0.016 0.000 1.027 359 V CB -0.550 31.343 31.823 0.116 0.000 0.646 359 V HN 0.362 nan 8.190 nan 0.000 0.447 360 V N -0.255 119.519 119.914 -0.233 0.000 2.307 360 V HA -0.244 3.876 4.120 0.000 0.000 0.245 360 V C 2.315 178.218 176.094 -0.317 0.000 1.045 360 V CA 1.875 63.976 62.300 -0.332 0.000 1.024 360 V CB -0.658 30.776 31.823 -0.649 0.000 0.651 360 V HN 0.431 nan 8.190 nan 0.000 0.449 361 L N 0.311 121.323 121.223 -0.351 0.000 2.042 361 L HA -0.186 4.154 4.340 0.000 0.000 0.210 361 L C 2.782 179.559 176.870 -0.156 0.000 1.076 361 L CA 1.637 56.348 54.840 -0.216 0.000 0.749 361 L CB -0.863 41.101 42.059 -0.158 0.000 0.893 361 L HN 0.375 nan 8.230 nan 0.000 0.432 362 A N 0.053 122.786 122.820 -0.146 0.000 1.902 362 A HA -0.220 4.100 4.320 0.000 0.000 0.217 362 A C 2.107 179.605 177.584 -0.144 0.000 1.181 362 A CA 1.874 53.834 52.037 -0.129 0.000 0.623 362 A CB -0.667 18.261 19.000 -0.121 0.000 0.818 362 A HN 0.478 nan 8.150 nan 0.000 0.443 363 N N -0.184 118.424 118.700 -0.153 0.000 2.084 363 N HA -0.112 4.628 4.740 0.000 0.000 0.190 363 N C 1.789 177.168 175.510 -0.218 0.000 1.030 363 N CA 1.701 54.647 53.050 -0.174 0.000 0.849 363 N CB -0.281 38.120 38.487 -0.143 0.000 1.012 363 N HN 0.522 nan 8.380 nan 0.000 0.423 364 I N 1.404 121.848 120.570 -0.211 0.000 2.226 364 I HA -0.251 3.919 4.170 0.000 0.000 0.245 364 I C 2.552 178.562 176.117 -0.178 0.000 1.100 364 I CA 1.075 62.242 61.300 -0.221 0.000 1.374 364 I CB -0.170 37.731 38.000 -0.165 0.000 1.057 364 I HN 0.105 nan 8.210 nan 0.000 0.413 365 K N 0.908 121.223 120.400 -0.143 0.000 2.057 365 K HA -0.159 4.162 4.320 0.000 0.000 0.207 365 K C 2.204 178.733 176.600 -0.118 0.000 1.049 365 K CA 1.544 57.764 56.287 -0.113 0.000 0.931 365 K CB 0.008 32.451 32.500 -0.094 0.000 0.714 365 K HN 0.206 nan 8.250 nan 0.000 0.440 366 M N 0.074 119.589 119.600 -0.140 0.000 2.236 366 M HA -0.077 4.403 4.480 0.000 0.000 0.266 366 M C 1.928 178.137 176.300 -0.152 0.000 1.070 366 M CA 1.202 56.416 55.300 -0.143 0.000 1.137 366 M CB 0.019 32.513 32.600 -0.177 0.000 1.378 366 M HN 0.121 nan 8.290 nan 0.000 0.426 367 L N -0.090 121.018 121.223 -0.193 0.000 2.341 367 L HA -0.008 4.332 4.340 0.000 0.000 0.214 367 L C 0.146 176.910 176.870 -0.176 0.000 1.115 367 L CA 0.267 54.985 54.840 -0.204 0.000 0.820 367 L CB -0.262 41.599 42.059 -0.329 0.000 0.944 367 L HN 0.330 nan 8.230 nan 0.000 0.452 368 E N 1.356 121.456 120.200 -0.168 0.000 2.230 368 E HA -0.223 4.127 4.350 0.000 0.000 0.206 368 E C -0.312 176.199 176.600 -0.148 0.000 1.309 368 E CA 0.346 56.668 56.400 -0.130 0.000 0.697 368 E CB -1.817 27.833 29.700 -0.082 0.000 1.146 368 E HN 0.596 nan 8.360 nan 0.000 0.363 369 I N -2.861 117.569 120.570 -0.234 0.000 2.822 369 I HA 0.482 4.653 4.170 0.000 0.000 0.312 369 I C 0.445 176.451 176.117 -0.184 0.000 1.011 369 I CA -1.159 59.982 61.300 -0.265 0.000 1.105 369 I CB 1.240 38.868 38.000 -0.621 0.000 1.291 369 I HN -0.213 nan 8.210 nan 0.000 0.474 370 D N 3.845 124.181 120.400 -0.108 0.000 2.358 370 D HA 0.195 4.835 4.640 0.000 0.000 0.258 370 D C -1.773 174.500 176.300 -0.045 0.000 1.223 370 D CA -2.063 51.911 54.000 -0.043 0.000 0.886 370 D CB 1.451 42.262 40.800 0.018 0.000 1.120 370 D HN 0.297 nan 8.370 nan 0.000 0.482 371 P HA -0.111 nan 4.420 nan 0.000 0.222 371 P C 0.978 178.304 177.300 0.043 0.000 1.147 371 P CA 0.757 63.863 63.100 0.010 0.000 0.790 371 P CB 0.285 32.002 31.700 0.029 0.000 0.780 372 Q N -0.479 119.343 119.800 0.038 0.000 2.488 372 Q HA -0.029 4.311 4.340 0.000 0.000 0.211 372 Q C 1.222 177.268 176.000 0.077 0.000 0.967 372 Q CA 1.014 56.846 55.803 0.048 0.000 0.926 372 Q CB -0.206 28.554 28.738 0.037 0.000 0.992 372 Q HN 0.418 nan 8.270 nan 0.000 0.506 373 K N -0.087 120.377 120.400 0.106 0.000 2.373 373 K HA 0.213 4.533 4.320 0.000 0.000 0.202 373 K C -0.298 176.452 176.600 0.251 0.000 1.025 373 K CA -0.026 56.373 56.287 0.186 0.000 1.115 373 K CB 1.379 34.037 32.500 0.264 0.000 0.858 373 K HN -0.129 nan 8.250 nan 0.000 0.525 374 V N 2.596 122.614 119.914 0.173 0.000 2.448 374 V HA 0.133 4.253 4.120 0.000 0.000 0.295 374 V C -0.290 175.916 176.094 0.188 0.000 1.025 374 V CA -1.066 61.352 62.300 0.196 0.000 0.859 374 V CB 1.344 33.224 31.823 0.094 0.000 0.988 374 V HN 0.411 nan 8.190 nan 0.000 0.431 375 N N 2.906 121.729 118.700 0.204 0.000 2.705 375 N HA -0.223 4.518 4.740 0.000 0.000 0.255 375 N C 0.969 176.549 175.510 0.118 0.000 1.008 375 N CA 1.190 54.340 53.050 0.168 0.000 0.742 375 N CB -0.678 37.927 38.487 0.196 0.000 0.906 375 N HN 0.929 nan 8.380 nan 0.000 0.541 376 I N -3.588 117.058 120.570 0.126 0.000 2.493 376 I HA -0.094 4.076 4.170 0.000 0.000 0.254 376 I C 0.713 176.863 176.117 0.055 0.000 1.160 376 I CA 1.360 62.711 61.300 0.085 0.000 1.445 376 I CB -0.012 38.039 38.000 0.085 0.000 1.086 376 I HN -0.001 nan 8.210 nan 0.000 0.433 377 N N 1.795 120.537 118.700 0.070 0.000 2.389 377 N HA 0.325 5.065 4.740 0.000 0.000 0.260 377 N C 0.537 176.057 175.510 0.017 0.000 1.191 377 N CA 0.823 53.886 53.050 0.021 0.000 0.885 377 N CB 1.003 39.496 38.487 0.011 0.000 1.162 377 N HN 0.655 nan 8.380 nan 0.000 0.512 378 G N -0.732 108.072 108.800 0.006 0.000 2.698 378 G HA2 0.174 4.135 3.960 0.000 0.000 0.225 378 G HA3 0.174 4.135 3.960 0.000 0.000 0.225 378 G C -0.200 174.689 174.900 -0.018 0.000 1.345 378 G CA -0.526 44.563 45.100 -0.019 0.000 0.871 378 G HN 0.604 nan 8.290 nan 0.000 0.540 379 G N -3.212 105.565 108.800 -0.038 0.000 2.428 379 G HA2 0.725 4.686 3.960 0.000 0.000 0.305 379 G HA3 0.725 4.686 3.960 0.000 0.000 0.305 379 G C 0.901 175.764 174.900 -0.061 0.000 1.260 379 G CA 1.156 46.238 45.100 -0.030 0.000 0.853 379 G HN 2.151 nan 8.290 nan 0.000 0.480 380 A N -0.796 121.981 122.820 -0.073 0.000 2.070 380 A HA 0.198 4.518 4.320 0.000 0.000 0.220 380 A C 2.390 179.923 177.584 -0.085 0.000 1.159 380 A CA 2.361 54.339 52.037 -0.098 0.000 0.656 380 A CB -0.464 18.391 19.000 -0.242 0.000 0.800 380 A HN 1.005 nan 8.150 nan 0.000 0.453 381 V N 0.454 120.320 119.914 -0.081 0.000 2.515 381 V HA -0.178 3.942 4.120 0.000 0.000 0.250 381 V C 2.690 178.628 176.094 -0.261 0.000 1.058 381 V CA 2.295 64.552 62.300 -0.073 0.000 1.064 381 V CB -0.297 31.549 31.823 0.039 0.000 0.675 381 V HN 0.813 nan 8.190 nan 0.000 0.461 382 S N -1.686 113.757 115.700 -0.429 0.000 2.539 382 S HA 0.216 4.687 4.470 0.000 0.000 0.226 382 S C 1.593 176.094 174.600 -0.165 0.000 1.054 382 S CA 0.010 57.769 58.200 -0.735 0.000 0.910 382 S CB 0.007 62.656 63.200 -0.920 0.000 0.818 382 S HN 0.431 nan 8.310 nan 0.000 0.490 383 L N 1.516 122.696 121.223 -0.071 0.000 2.477 383 L HA 0.396 4.736 4.340 0.000 0.000 0.220 383 L C 1.318 178.211 176.870 0.039 0.000 1.106 383 L CA 0.433 55.291 54.840 0.029 0.000 0.851 383 L CB -0.711 41.341 42.059 -0.011 0.000 0.994 383 L HN 0.630 nan 8.230 nan 0.000 0.462 384 G N -0.027 108.788 108.800 0.025 0.000 2.663 384 G HA2 -0.224 3.737 3.960 0.000 0.000 0.686 384 G HA3 -0.224 3.737 3.960 0.000 0.000 0.686 384 G C -0.970 173.994 174.900 0.107 0.000 1.288 384 G CA -0.640 44.499 45.100 0.065 0.000 0.836 384 G HN 0.317 nan 8.290 nan 0.000 0.584 385 H N 0.946 120.004 119.070 -0.021 0.000 2.490 385 H HA 0.541 5.097 4.556 0.000 0.000 0.230 385 H C -2.620 172.691 175.328 -0.028 0.000 1.417 385 H CA -1.997 54.029 56.048 -0.038 0.000 1.449 385 H CB 1.015 30.731 29.762 -0.077 0.000 1.649 385 H HN 0.386 nan 8.280 nan 0.000 0.519 386 P HA 0.069 nan 4.420 nan 0.000 0.274 386 P C 1.676 178.895 177.300 -0.136 0.000 1.291 386 P CA -0.127 62.940 63.100 -0.056 0.000 0.815 386 P CB 0.209 31.913 31.700 0.007 0.000 0.897 387 I N 1.188 121.572 120.570 -0.309 0.000 2.208 387 I HA -0.130 4.040 4.170 0.000 0.000 0.245 387 I C 1.818 177.856 176.117 -0.131 0.000 1.097 387 I CA 1.897 62.944 61.300 -0.422 0.000 1.363 387 I CB -1.235 36.490 38.000 -0.458 0.000 1.051 387 I HN 0.250 nan 8.210 nan 0.000 0.413 388 G N 0.787 109.538 108.800 -0.082 0.000 2.744 388 G HA2 -0.070 3.890 3.960 0.000 0.000 0.211 388 G HA3 -0.070 3.890 3.960 0.000 0.000 0.211 388 G C 1.604 176.507 174.900 0.004 0.000 1.143 388 G CA 0.495 45.577 45.100 -0.031 0.000 0.788 388 G HN 0.432 nan 8.290 nan 0.000 0.534 389 M N 0.207 119.817 119.600 0.016 0.000 2.545 389 M HA 0.130 4.610 4.480 0.000 0.000 0.264 389 M C 2.191 178.531 176.300 0.067 0.000 1.155 389 M CA 0.724 56.047 55.300 0.039 0.000 1.162 389 M CB -0.138 32.483 32.600 0.035 0.000 1.330 389 M HN 0.123 nan 8.290 nan 0.000 0.479 390 S N 1.169 116.935 115.700 0.109 0.000 2.370 390 S HA -0.087 4.384 4.470 0.000 0.000 0.226 390 S C 1.882 176.535 174.600 0.088 0.000 1.033 390 S CA 1.528 59.806 58.200 0.130 0.000 1.011 390 S CB -0.922 62.426 63.200 0.245 0.000 0.852 390 S HN 0.743 nan 8.310 nan 0.000 0.457 391 G N 1.067 109.917 108.800 0.084 0.000 2.432 391 G HA2 -0.045 3.915 3.960 0.000 0.000 0.219 391 G HA3 -0.045 3.915 3.960 0.000 0.000 0.219 391 G C 1.460 176.392 174.900 0.053 0.000 1.135 391 G CA 0.929 46.066 45.100 0.062 0.000 0.767 391 G HN 0.586 nan 8.290 nan 0.000 0.550 392 A N 0.617 123.468 122.820 0.052 0.000 1.898 392 A HA 0.117 4.437 4.320 0.000 0.000 0.214 392 A C 2.281 179.906 177.584 0.068 0.000 1.183 392 A CA 1.584 53.650 52.037 0.049 0.000 0.622 392 A CB -0.431 18.595 19.000 0.044 0.000 0.824 392 A HN 0.341 nan 8.150 nan 0.000 0.444 393 R N 0.631 121.175 120.500 0.075 0.000 2.083 393 R HA -0.173 4.167 4.340 0.000 0.000 0.237 393 R C 2.092 178.465 176.300 0.121 0.000 1.137 393 R CA 2.180 58.334 56.100 0.090 0.000 0.951 393 R CB -0.632 29.709 30.300 0.067 0.000 0.851 393 R HN 0.695 nan 8.270 nan 0.000 0.434 394 I N -1.844 118.788 120.570 0.103 0.000 2.394 394 I HA -0.110 4.060 4.170 0.000 0.000 0.251 394 I C 1.861 178.056 176.117 0.131 0.000 1.136 394 I CA 0.912 62.289 61.300 0.129 0.000 1.425 394 I CB -0.358 37.700 38.000 0.097 0.000 1.079 394 I HN -0.067 nan 8.210 nan 0.000 0.425 395 V N 2.551 122.519 119.914 0.090 0.000 2.343 395 V HA -0.155 3.966 4.120 0.000 0.000 0.247 395 V C 2.927 179.060 176.094 0.064 0.000 1.051 395 V CA 2.220 64.557 62.300 0.062 0.000 1.036 395 V CB -1.608 30.236 31.823 0.036 0.000 0.654 395 V HN 0.637 nan 8.190 nan 0.000 0.451 396 G N -1.015 107.843 108.800 0.097 0.000 2.418 396 G HA2 -0.343 3.617 3.960 0.000 0.000 0.217 396 G HA3 -0.343 3.617 3.960 0.000 0.000 0.217 396 G C 1.467 176.493 174.900 0.210 0.000 1.158 396 G CA 1.299 46.476 45.100 0.129 0.000 0.771 396 G HN 0.628 nan 8.290 nan 0.000 0.545 397 H N 0.502 119.656 119.070 0.140 0.000 2.353 397 H HA 0.109 4.665 4.556 0.000 0.000 0.300 397 H C 2.568 177.953 175.328 0.095 0.000 1.090 397 H CA 1.265 57.407 56.048 0.157 0.000 1.327 397 H CB -0.299 29.549 29.762 0.143 0.000 1.383 397 H HN 0.257 nan 8.280 nan 0.000 0.508 398 L N -0.065 121.155 121.223 -0.005 0.000 2.042 398 L HA -0.221 4.119 4.340 0.000 0.000 0.210 398 L C 2.715 179.501 176.870 -0.139 0.000 1.076 398 L CA 1.923 56.709 54.840 -0.090 0.000 0.749 398 L CB -0.890 41.153 42.059 -0.027 0.000 0.893 398 L HN 0.547 nan 8.230 nan 0.000 0.432 399 T N -4.319 110.156 114.554 -0.132 0.000 2.788 399 T HA -0.224 4.126 4.350 0.000 0.000 0.268 399 T C 1.798 176.306 174.700 -0.321 0.000 1.044 399 T CA 1.221 63.186 62.100 -0.226 0.000 1.139 399 T CB -0.433 68.270 68.868 -0.275 0.000 0.867 399 T HN 0.374 nan 8.240 nan 0.000 0.454 400 H N 0.885 119.872 119.070 -0.139 0.000 2.415 400 H HA 0.428 4.984 4.556 0.000 0.000 0.297 400 H C 2.664 177.859 175.328 -0.222 0.000 1.048 400 H CA 1.226 57.180 56.048 -0.157 0.000 1.365 400 H CB -0.273 29.415 29.762 -0.125 0.000 1.421 400 H HN 0.576 nan 8.280 nan 0.000 0.533 401 A N 1.092 123.771 122.820 -0.235 0.000 2.030 401 A HA 0.130 4.450 4.320 0.000 0.000 0.215 401 A C 1.298 178.782 177.584 -0.165 0.000 1.164 401 A CA -0.148 51.729 52.037 -0.266 0.000 0.697 401 A CB -0.346 18.373 19.000 -0.468 0.000 0.827 401 A HN 0.111 nan 8.150 nan 0.000 0.457 402 L N 1.121 122.254 121.223 -0.150 0.000 2.456 402 L HA 0.093 4.433 4.340 0.000 0.000 0.272 402 L C 0.195 177.003 176.870 -0.104 0.000 1.189 402 L CA -0.012 54.759 54.840 -0.115 0.000 0.846 402 L CB 0.582 42.570 42.059 -0.117 0.000 1.111 402 L HN 0.263 nan 8.230 nan 0.000 0.475 403 K N 2.113 122.459 120.400 -0.089 0.000 2.098 403 K HA 0.205 4.526 4.320 0.000 0.000 0.257 403 K C -0.309 176.234 176.600 -0.096 0.000 0.999 403 K CA -0.793 55.446 56.287 -0.081 0.000 0.924 403 K CB 0.682 33.144 32.500 -0.064 0.000 1.028 403 K HN 0.471 nan 8.250 nan 0.000 0.466 404 Q N 0.372 120.119 119.800 -0.088 0.000 2.304 404 Q HA -0.090 4.250 4.340 0.000 0.000 0.315 404 Q C 0.655 176.583 176.000 -0.120 0.000 1.075 404 Q CA 1.521 57.265 55.803 -0.099 0.000 0.988 404 Q CB -0.015 28.677 28.738 -0.078 0.000 1.146 404 Q HN 0.859 nan 8.270 nan 0.000 0.383 405 G N 3.098 111.799 108.800 -0.165 0.000 2.241 405 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 405 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 405 G C -0.199 174.509 174.900 -0.321 0.000 0.998 405 G CA 0.272 45.241 45.100 -0.218 0.000 0.621 405 G HN 0.658 nan 8.290 nan 0.000 0.519 406 E N -0.164 119.890 120.200 -0.242 0.000 2.366 406 E HA 0.481 4.831 4.350 0.000 0.000 0.266 406 E C -0.610 175.818 176.600 -0.287 0.000 1.051 406 E CA -0.406 55.869 56.400 -0.209 0.000 0.884 406 E CB 0.549 30.186 29.700 -0.106 0.000 1.006 406 E HN 0.354 nan 8.360 nan 0.000 0.417 407 Y N -0.009 120.235 120.300 -0.093 0.000 2.323 407 Y HA 0.465 5.015 4.550 0.000 0.000 0.331 407 Y C 0.764 176.562 175.900 -0.171 0.000 1.092 407 Y CA -0.410 57.615 58.100 -0.124 0.000 1.150 407 Y CB 1.945 40.325 38.460 -0.134 0.000 1.200 407 Y HN 0.498 nan 8.280 nan 0.000 0.472 408 G N 3.167 111.963 108.800 -0.008 0.000 2.495 408 G HA2 0.604 4.564 3.960 0.000 0.000 0.318 408 G HA3 0.604 4.564 3.960 0.000 0.000 0.318 408 G C -2.045 172.756 174.900 -0.164 0.000 1.257 408 G CA -0.735 44.297 45.100 -0.114 0.000 0.962 408 G HN 0.631 nan 8.290 nan 0.000 0.483 409 L N 2.062 123.094 121.223 -0.318 0.000 2.343 409 L HA 0.773 5.113 4.340 0.000 0.000 0.278 409 L C 0.151 176.962 176.870 -0.098 0.000 0.996 409 L CA -0.796 53.865 54.840 -0.299 0.000 0.831 409 L CB 1.584 43.235 42.059 -0.680 0.000 1.232 409 L HN 0.633 nan 8.230 nan 0.000 0.413 410 A N 3.381 126.203 122.820 0.004 0.000 2.304 410 A HA 0.811 5.131 4.320 0.000 0.000 0.323 410 A C -0.491 177.154 177.584 0.101 0.000 1.195 410 A CA -0.285 51.798 52.037 0.076 0.000 0.826 410 A CB 1.285 20.325 19.000 0.067 0.000 1.184 410 A HN 0.695 nan 8.150 nan 0.000 0.496 411 S N 1.477 117.255 115.700 0.131 0.000 2.569 411 S HA 0.822 5.292 4.470 0.000 0.000 0.280 411 S C -0.819 173.843 174.600 0.103 0.000 1.111 411 S CA -0.582 57.693 58.200 0.125 0.000 0.887 411 S CB 1.437 64.731 63.200 0.158 0.000 1.095 411 S HN 1.301 nan 8.310 nan 0.000 0.476 412 I N 1.650 122.277 120.570 0.095 0.000 2.649 412 I HA 0.463 4.633 4.170 0.000 0.000 0.289 412 I C -0.502 175.673 176.117 0.097 0.000 1.222 412 I CA -0.766 60.582 61.300 0.080 0.000 1.046 412 I CB 1.268 39.307 38.000 0.065 0.000 1.272 412 I HN 1.232 nan 8.210 nan 0.000 0.425 413 C N 5.504 124.875 119.300 0.118 0.000 2.520 413 C HA 0.684 5.144 4.460 0.000 0.000 0.376 413 C C -0.221 174.812 174.990 0.072 0.000 1.268 413 C CA -0.344 58.771 59.018 0.162 0.000 2.414 413 C CB 0.494 28.435 27.740 0.335 0.000 2.521 413 C HN 0.873 nan 8.230 nan 0.000 0.618 414 N N 0.453 119.169 118.700 0.027 0.000 2.329 414 N HA 0.430 5.170 4.740 0.000 0.000 0.282 414 N C -0.319 175.077 175.510 -0.189 0.000 1.198 414 N CA -0.280 52.720 53.050 -0.083 0.000 0.790 414 N CB 1.755 40.231 38.487 -0.020 0.000 1.579 414 N HN 1.077 nan 8.380 nan 0.000 0.475 415 G N -1.054 107.577 108.800 -0.283 0.000 2.391 415 G HA2 0.351 4.312 3.960 0.000 0.000 0.234 415 G HA3 0.351 4.312 3.960 0.000 0.000 0.234 415 G C 1.158 176.033 174.900 -0.041 0.000 1.284 415 G CA 0.494 45.436 45.100 -0.262 0.000 0.873 415 G HN 1.395 nan 8.290 nan 0.000 0.549 416 G N -0.065 108.783 108.800 0.079 0.000 2.194 416 G HA2 0.218 4.178 3.960 0.000 0.000 0.236 416 G HA3 0.218 4.178 3.960 0.000 0.000 0.236 416 G C 1.353 176.341 174.900 0.146 0.000 0.987 416 G CA 0.899 46.112 45.100 0.188 0.000 0.635 416 G HN 2.668 nan 8.290 nan 0.000 0.520 417 G N -1.137 107.773 108.800 0.183 0.000 2.148 417 G HA2 0.332 4.293 3.960 0.000 0.000 0.203 417 G HA3 0.332 4.293 3.960 0.000 0.000 0.203 417 G C 1.124 176.120 174.900 0.160 0.000 0.993 417 G CA 0.855 46.076 45.100 0.202 0.000 0.661 417 G HN 2.011 nan 8.290 nan 0.000 0.518 418 G N -0.717 108.161 108.800 0.131 0.000 2.522 418 G HA2 0.968 4.928 3.960 0.000 0.000 0.304 418 G HA3 0.968 4.928 3.960 0.000 0.000 0.304 418 G C -0.105 174.874 174.900 0.131 0.000 1.210 418 G CA 0.133 45.297 45.100 0.107 0.000 0.960 418 G HN 1.662 nan 8.290 nan 0.000 0.497 419 A N -0.509 122.382 122.820 0.119 0.000 2.594 419 A HA 0.795 5.115 4.320 0.000 0.000 0.295 419 A C -0.443 177.203 177.584 0.104 0.000 1.071 419 A CA -0.507 51.602 52.037 0.119 0.000 0.685 419 A CB 1.520 20.604 19.000 0.140 0.000 1.285 419 A HN 0.915 nan 8.150 nan 0.000 0.405 420 S N -0.465 115.293 115.700 0.095 0.000 2.568 420 S HA 0.897 5.367 4.470 0.000 0.000 0.302 420 S C -0.237 174.427 174.600 0.106 0.000 1.082 420 S CA 0.039 58.297 58.200 0.096 0.000 1.009 420 S CB 1.767 65.008 63.200 0.070 0.000 1.069 420 S HN 1.845 nan 8.310 nan 0.000 0.500 421 A N 2.154 125.048 122.820 0.123 0.000 2.515 421 A HA 0.870 5.191 4.320 0.000 0.000 0.298 421 A C -1.108 176.562 177.584 0.143 0.000 1.059 421 A CA -0.639 51.470 52.037 0.120 0.000 0.698 421 A CB 1.588 20.659 19.000 0.119 0.000 1.289 421 A HN 0.807 nan 8.150 nan 0.000 0.404 422 M N 1.915 121.583 119.600 0.113 0.000 2.446 422 M HA 0.668 5.148 4.480 0.000 0.000 0.294 422 M C -2.280 174.061 176.300 0.068 0.000 1.158 422 M CA -0.902 54.481 55.300 0.140 0.000 0.899 422 M CB 1.874 34.545 32.600 0.118 0.000 1.687 422 M HN 0.738 nan 8.290 nan 0.000 0.455 423 L N 6.876 128.141 121.223 0.070 0.000 2.313 423 L HA 0.750 5.090 4.340 0.000 0.000 0.283 423 L C -1.203 175.709 176.870 0.070 0.000 1.013 423 L CA -0.401 54.450 54.840 0.019 0.000 0.816 423 L CB 1.387 43.427 42.059 -0.031 0.000 1.236 423 L HN 0.713 nan 8.230 nan 0.000 0.419 424 I N 1.376 121.983 120.570 0.061 0.000 2.892 424 I HA 0.631 4.801 4.170 0.000 0.000 0.306 424 I C -1.253 174.900 176.117 0.060 0.000 1.078 424 I CA -0.756 60.577 61.300 0.056 0.000 1.032 424 I CB 2.124 40.130 38.000 0.010 0.000 1.229 424 I HN 0.760 nan 8.210 nan 0.000 0.435 425 Q N 3.337 123.125 119.800 -0.020 0.000 2.330 425 Q HA 0.364 4.704 4.340 0.000 0.000 0.269 425 Q C -1.108 174.783 176.000 -0.182 0.000 1.022 425 Q CA -0.939 54.740 55.803 -0.206 0.000 0.796 425 Q CB 2.070 30.581 28.738 -0.379 0.000 1.271 425 Q HN 0.641 nan 8.270 nan 0.000 0.450 426 K N 3.348 123.628 120.400 -0.200 0.000 2.412 426 K HA 0.242 4.562 4.320 0.000 0.000 0.281 426 K C -0.926 175.584 176.600 -0.150 0.000 1.027 426 K CA 0.171 56.365 56.287 -0.156 0.000 0.989 426 K CB 0.330 32.742 32.500 -0.146 0.000 0.935 426 K HN 0.574 nan 8.250 nan 0.000 0.475 427 L N 0.000 121.153 121.223 -0.116 0.000 2.949 427 L HA 0.000 4.340 4.340 0.000 0.000 0.249 427 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 427 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502