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 2ibw_1_B 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 0.000 177.296 177.300 -0.007 0.000 1.155 37 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 37 P CB 0.000 31.701 31.700 0.002 0.000 0.726 38 T N -1.036 113.513 114.554 -0.009 0.000 2.902 38 T HA 0.684 5.034 4.350 -0.000 0.000 0.280 38 T C 0.388 175.077 174.700 -0.019 0.000 0.992 38 T CA -1.043 61.050 62.100 -0.013 0.000 1.015 38 T CB 0.656 69.518 68.868 -0.011 0.000 1.044 38 T HN 0.355 nan 8.240 nan 0.000 0.520 39 L N 1.598 122.808 121.223 -0.022 0.000 2.455 39 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 39 L C 0.889 177.748 176.870 -0.018 0.000 1.174 39 L CA -0.390 54.435 54.840 -0.025 0.000 0.869 39 L CB 0.253 42.297 42.059 -0.025 0.000 1.130 39 L HN 0.640 nan 8.230 nan 0.000 0.474 40 K N 2.702 123.092 120.400 -0.018 0.000 2.185 40 K HA 0.164 4.484 4.320 -0.000 0.000 0.271 40 K C -0.077 176.522 176.600 -0.001 0.000 1.013 40 K CA -0.516 55.764 56.287 -0.010 0.000 0.943 40 K CB 1.012 33.504 32.500 -0.012 0.000 0.998 40 K HN 0.492 nan 8.250 nan 0.000 0.468 41 E N 2.148 122.348 120.200 -0.001 0.000 2.316 41 E HA 0.098 4.448 4.350 -0.000 0.000 0.275 41 E C -1.114 175.492 176.600 0.011 0.000 1.029 41 E CA -0.463 55.940 56.400 0.005 0.000 0.871 41 E CB 0.855 30.555 29.700 -0.000 0.000 1.022 41 E HN 0.164 nan 8.360 nan 0.000 0.418 42 V N 5.463 125.392 119.914 0.025 0.000 2.459 42 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 42 V C -0.121 175.985 176.094 0.019 0.000 1.029 42 V CA -0.684 61.633 62.300 0.028 0.000 0.874 42 V CB 1.423 33.281 31.823 0.059 0.000 0.985 42 V HN 0.575 nan 8.190 nan 0.000 0.438 43 V N 2.993 122.909 119.914 0.003 0.000 2.823 43 V HA 0.675 4.795 4.120 -0.000 0.000 0.312 43 V C -0.499 175.585 176.094 -0.017 0.000 1.072 43 V CA -0.896 61.399 62.300 -0.009 0.000 0.937 43 V CB 1.951 33.763 31.823 -0.017 0.000 1.013 43 V HN 0.653 nan 8.190 nan 0.000 0.430 44 I N 3.974 124.528 120.570 -0.027 0.000 2.352 44 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 44 I C 1.140 177.227 176.117 -0.049 0.000 1.036 44 I CA -0.263 61.013 61.300 -0.040 0.000 1.336 44 I CB 1.787 39.755 38.000 -0.053 0.000 1.407 44 I HN 0.756 nan 8.210 nan 0.000 0.497 45 V N 1.983 121.874 119.914 -0.038 0.000 3.263 45 V HA 0.269 4.389 4.120 -0.000 0.000 0.248 45 V C 0.599 176.676 176.094 -0.028 0.000 1.145 45 V CA 0.577 62.858 62.300 -0.033 0.000 1.107 45 V CB -0.060 31.751 31.823 -0.021 0.000 0.797 45 V HN 0.749 nan 8.190 nan 0.000 0.467 46 S N -0.735 114.951 115.700 -0.023 0.000 2.565 46 S HA 0.885 5.355 4.470 -0.000 0.000 0.269 46 S C -0.857 173.750 174.600 0.013 0.000 1.153 46 S CA -0.081 58.122 58.200 0.005 0.000 0.835 46 S CB 1.749 64.970 63.200 0.036 0.000 1.122 46 S HN 1.769 nan 8.310 nan 0.000 0.462 47 A N 1.193 124.064 122.820 0.084 0.000 2.456 47 A HA 0.799 5.119 4.320 -0.000 0.000 0.288 47 A C -0.597 177.134 177.584 0.244 0.000 1.042 47 A CA -0.606 51.507 52.037 0.126 0.000 0.738 47 A CB 1.320 20.354 19.000 0.057 0.000 1.266 47 A HN 0.979 nan 8.150 nan 0.000 0.407 48 T N 1.755 116.397 114.554 0.147 0.000 2.903 48 T HA 0.822 5.172 4.350 -0.000 0.000 0.299 48 T C -0.407 174.350 174.700 0.096 0.000 1.093 48 T CA -0.746 61.425 62.100 0.118 0.000 1.002 48 T CB 1.805 70.724 68.868 0.085 0.000 1.127 48 T HN 1.011 nan 8.240 nan 0.000 0.488 49 R N -0.677 119.875 120.500 0.087 0.000 2.774 49 R HA 0.746 5.086 4.340 -0.000 0.000 0.272 49 R C -0.356 175.987 176.300 0.073 0.000 1.000 49 R CA -1.018 55.129 56.100 0.077 0.000 0.906 49 R CB 0.772 31.122 30.300 0.083 0.000 1.227 49 R HN 0.689 nan 8.270 nan 0.000 0.468 50 T N -0.597 113.994 114.554 0.062 0.000 2.802 50 T HA 0.317 4.666 4.350 -0.000 0.000 0.305 50 T C -2.069 172.673 174.700 0.071 0.000 1.053 50 T CA -1.237 60.898 62.100 0.059 0.000 1.058 50 T CB 0.554 69.447 68.868 0.042 0.000 0.988 50 T HN 0.395 nan 8.240 nan 0.000 0.539 51 P HA 0.295 nan 4.420 nan 0.000 0.271 51 P C -0.470 176.854 177.300 0.039 0.000 1.233 51 P CA -0.391 62.750 63.100 0.068 0.000 0.789 51 P CB 0.264 31.976 31.700 0.019 0.000 0.951 52 I N 0.830 121.421 120.570 0.035 0.000 2.315 52 I HA 0.352 4.521 4.170 -0.000 0.000 0.291 52 I C 1.116 177.241 176.117 0.014 0.000 1.006 52 I CA -0.089 61.230 61.300 0.031 0.000 1.265 52 I CB 0.938 38.964 38.000 0.043 0.000 1.387 52 I HN 0.313 nan 8.210 nan 0.000 0.475 53 G N 3.977 112.787 108.800 0.016 0.000 2.425 53 G HA2 0.411 4.371 3.960 -0.000 0.000 0.302 53 G HA3 0.411 4.371 3.960 -0.000 0.000 0.302 53 G C -0.332 174.588 174.900 0.033 0.000 1.159 53 G CA -0.317 44.786 45.100 0.006 0.000 0.865 53 G HN 0.563 nan 8.290 nan 0.000 0.515 54 S N -0.117 115.600 115.700 0.029 0.000 2.593 54 S HA 0.223 4.693 4.470 -0.000 0.000 0.269 54 S C -0.073 174.598 174.600 0.118 0.000 1.334 54 S CA -0.382 57.863 58.200 0.074 0.000 1.015 54 S CB 0.695 63.926 63.200 0.051 0.000 0.912 54 S HN 0.438 nan 8.310 nan 0.000 0.541 55 F N 2.925 122.875 119.950 -0.000 0.000 2.590 55 F HA 0.111 4.637 4.527 -0.000 0.000 0.389 55 F C 0.981 176.779 175.800 -0.003 0.000 1.049 55 F CA -0.277 57.723 58.000 -0.001 0.000 1.199 55 F CB -0.845 38.160 39.000 0.009 0.000 1.058 55 F HN 0.507 nan 8.300 nan 0.000 0.556 56 L N 4.609 125.558 121.223 -0.456 0.000 4.040 56 L HA -0.294 4.046 4.340 -0.000 0.000 0.410 56 L C 0.912 177.684 176.870 -0.164 0.000 1.187 56 L CA 0.464 55.076 54.840 -0.379 0.000 0.956 56 L CB -2.369 39.401 42.059 -0.481 0.000 2.022 56 L HN 0.822 nan 8.230 nan 0.000 0.897 57 G N -0.233 108.511 108.800 -0.094 0.000 3.134 57 G HA2 0.390 4.350 3.960 -0.000 0.000 0.158 57 G HA3 0.390 4.350 3.960 -0.000 0.000 0.158 57 G C 1.000 175.868 174.900 -0.053 0.000 1.334 57 G CA 0.437 45.504 45.100 -0.056 0.000 1.001 57 G HN 0.290 nan 8.290 nan 0.000 0.600 58 S N -0.709 114.964 115.700 -0.045 0.000 2.447 58 S HA 0.034 4.504 4.470 -0.000 0.000 0.233 58 S C 1.777 176.355 174.600 -0.037 0.000 1.006 58 S CA 0.925 59.097 58.200 -0.045 0.000 0.957 58 S CB -0.206 62.963 63.200 -0.053 0.000 0.773 58 S HN 0.256 nan 8.310 nan 0.000 0.507 59 L N 1.892 123.096 121.223 -0.031 0.000 2.808 59 L HA 0.269 4.609 4.340 -0.000 0.000 0.246 59 L C 2.062 178.916 176.870 -0.027 0.000 1.153 59 L CA 0.372 55.199 54.840 -0.023 0.000 0.956 59 L CB 0.005 42.058 42.059 -0.010 0.000 1.270 59 L HN 0.409 nan 8.230 nan 0.000 0.528 60 S N -0.203 115.470 115.700 -0.044 0.000 2.469 60 S HA -0.088 4.381 4.470 -0.000 0.000 0.238 60 S C 1.665 176.233 174.600 -0.052 0.000 0.998 60 S CA 0.716 58.879 58.200 -0.062 0.000 0.957 60 S CB -0.321 62.814 63.200 -0.107 0.000 0.764 60 S HN 0.465 nan 8.310 nan 0.000 0.514 61 L N 0.466 121.665 121.223 -0.040 0.000 2.478 61 L HA 0.272 4.612 4.340 -0.000 0.000 0.223 61 L C 0.455 177.312 176.870 -0.022 0.000 1.140 61 L CA 0.296 55.117 54.840 -0.032 0.000 0.842 61 L CB -0.337 41.705 42.059 -0.028 0.000 0.953 61 L HN 0.285 nan 8.230 nan 0.000 0.452 62 L N 0.846 122.058 121.223 -0.018 0.000 2.289 62 L HA 0.382 4.722 4.340 -0.000 0.000 0.285 62 L C -2.185 174.680 176.870 -0.008 0.000 1.049 62 L CA -2.076 52.758 54.840 -0.010 0.000 0.804 62 L CB 0.900 42.956 42.059 -0.006 0.000 1.195 62 L HN -0.224 nan 8.230 nan 0.000 0.428 63 P HA 0.081 nan 4.420 nan 0.000 0.272 63 P C 0.385 177.685 177.300 -0.000 0.000 1.230 63 P CA -0.252 62.845 63.100 -0.004 0.000 0.788 63 P CB 0.859 32.557 31.700 -0.003 0.000 0.949 64 A N 1.861 124.682 122.820 0.000 0.000 1.917 64 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 64 A C 1.989 179.577 177.584 0.006 0.000 1.182 64 A CA 2.750 54.789 52.037 0.003 0.000 0.633 64 A CB -2.145 16.855 19.000 0.000 0.000 0.819 64 A HN 0.674 nan 8.150 nan 0.000 0.448 65 T N -2.199 112.358 114.554 0.005 0.000 2.867 65 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 65 T C 1.819 176.524 174.700 0.009 0.000 1.057 65 T CA 1.709 63.813 62.100 0.008 0.000 1.136 65 T CB -0.175 68.697 68.868 0.007 0.000 0.874 65 T HN 0.387 nan 8.240 nan 0.000 0.466 66 K N 1.483 121.887 120.400 0.007 0.000 2.057 66 K HA 0.182 4.502 4.320 -0.000 0.000 0.206 66 K C 2.202 178.808 176.600 0.011 0.000 1.050 66 K CA 1.037 57.329 56.287 0.008 0.000 0.935 66 K CB -0.919 31.583 32.500 0.004 0.000 0.715 66 K HN 0.456 nan 8.250 nan 0.000 0.439 67 L N -0.157 121.073 121.223 0.011 0.000 2.042 67 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 67 L C 2.458 179.340 176.870 0.020 0.000 1.076 67 L CA 1.589 56.439 54.840 0.016 0.000 0.749 67 L CB -1.123 40.946 42.059 0.016 0.000 0.893 67 L HN 0.456 nan 8.230 nan 0.000 0.432 68 G N -0.741 108.071 108.800 0.019 0.000 2.476 68 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.218 68 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.218 68 G C 1.738 176.651 174.900 0.021 0.000 1.164 68 G CA 1.093 46.206 45.100 0.021 0.000 0.768 68 G HN 0.361 nan 8.290 nan 0.000 0.560 69 S N 0.437 116.148 115.700 0.018 0.000 2.370 69 S HA -0.081 4.389 4.470 -0.000 0.000 0.226 69 S C 2.291 176.903 174.600 0.019 0.000 1.033 69 S CA 1.103 59.313 58.200 0.017 0.000 1.011 69 S CB -0.236 62.972 63.200 0.014 0.000 0.852 69 S HN 0.398 nan 8.310 nan 0.000 0.457 70 I N 1.440 122.022 120.570 0.020 0.000 2.179 70 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 70 I C 2.656 178.790 176.117 0.029 0.000 1.088 70 I CA 1.157 62.471 61.300 0.023 0.000 1.357 70 I CB -0.447 37.567 38.000 0.023 0.000 1.051 70 I HN 0.268 nan 8.210 nan 0.000 0.409 71 A N 0.856 123.695 122.820 0.032 0.000 1.898 71 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 71 A C 2.297 179.902 177.584 0.035 0.000 1.181 71 A CA 1.431 53.491 52.037 0.038 0.000 0.620 71 A CB -0.780 18.245 19.000 0.041 0.000 0.819 71 A HN 0.372 nan 8.150 nan 0.000 0.442 72 I N -0.732 119.856 120.570 0.029 0.000 2.202 72 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 72 I C 2.818 178.948 176.117 0.022 0.000 1.091 72 I CA 1.788 63.102 61.300 0.024 0.000 1.368 72 I CB -0.358 37.654 38.000 0.019 0.000 1.058 72 I HN 0.530 nan 8.210 nan 0.000 0.410 73 Q N 1.020 120.833 119.800 0.021 0.000 2.050 73 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 73 Q C 2.241 178.255 176.000 0.023 0.000 0.980 73 Q CA 2.019 57.834 55.803 0.019 0.000 0.840 73 Q CB -0.328 28.421 28.738 0.018 0.000 0.898 73 Q HN 0.547 nan 8.270 nan 0.000 0.424 74 G N 0.307 109.124 108.800 0.029 0.000 2.440 74 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 74 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 74 G C 1.472 176.395 174.900 0.038 0.000 1.154 74 G CA 0.957 46.077 45.100 0.034 0.000 0.767 74 G HN 0.515 nan 8.290 nan 0.000 0.552 75 A N 0.608 123.451 122.820 0.040 0.000 1.902 75 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 75 A C 2.412 180.013 177.584 0.029 0.000 1.181 75 A CA 1.392 53.453 52.037 0.041 0.000 0.623 75 A CB -0.339 18.684 19.000 0.037 0.000 0.818 75 A HN 0.393 nan 8.150 nan 0.000 0.443 76 I N -0.585 119.998 120.570 0.021 0.000 2.252 76 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 76 I C 2.498 178.625 176.117 0.016 0.000 1.102 76 I CA 1.365 62.673 61.300 0.014 0.000 1.385 76 I CB -0.421 37.585 38.000 0.010 0.000 1.064 76 I HN 0.406 nan 8.210 nan 0.000 0.414 77 E N 0.923 121.134 120.200 0.019 0.000 2.049 77 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 77 E C 2.150 178.762 176.600 0.021 0.000 1.007 77 E CA 1.173 57.584 56.400 0.019 0.000 0.809 77 E CB -0.089 29.623 29.700 0.020 0.000 0.749 77 E HN 0.332 nan 8.360 nan 0.000 0.450 78 K N 0.263 120.681 120.400 0.029 0.000 2.103 78 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 78 K C 2.074 178.692 176.600 0.029 0.000 1.048 78 K CA 1.028 57.336 56.287 0.035 0.000 0.930 78 K CB -0.253 32.280 32.500 0.055 0.000 0.716 78 K HN 0.095 nan 8.250 nan 0.000 0.444 79 A N 0.366 123.199 122.820 0.022 0.000 2.015 79 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 79 A C 1.557 179.146 177.584 0.008 0.000 1.163 79 A CA 1.581 53.625 52.037 0.012 0.000 0.646 79 A CB -0.520 18.485 19.000 0.007 0.000 0.806 79 A HN 0.424 nan 8.150 nan 0.000 0.448 80 G N -0.677 108.129 108.800 0.010 0.000 2.176 80 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 80 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 80 G C 0.172 175.074 174.900 0.004 0.000 1.024 80 G CA 0.469 45.574 45.100 0.007 0.000 0.755 80 G HN 1.408 nan 8.290 nan 0.000 0.507 81 I N -2.590 117.982 120.570 0.003 0.000 2.707 81 I HA 0.799 4.969 4.170 -0.000 0.000 0.309 81 I C -2.131 173.987 176.117 0.001 0.000 1.001 81 I CA -3.222 58.078 61.300 0.000 0.000 1.129 81 I CB 1.376 39.374 38.000 -0.002 0.000 1.308 81 I HN -0.144 nan 8.210 nan 0.000 0.466 82 P HA 0.107 nan 4.420 nan 0.000 0.268 82 P C 0.160 177.460 177.300 -0.000 0.000 1.204 82 P CA -0.435 62.665 63.100 0.000 0.000 0.768 82 P CB 0.657 32.357 31.700 -0.000 0.000 0.842 83 K N 2.191 122.591 120.400 0.001 0.000 2.211 83 K HA -0.209 4.111 4.320 -0.000 0.000 0.204 83 K C 0.758 177.357 176.600 -0.002 0.000 1.047 83 K CA 1.583 57.870 56.287 -0.000 0.000 0.935 83 K CB -0.268 32.233 32.500 0.002 0.000 0.728 83 K HN 0.224 nan 8.250 nan 0.000 0.452 84 E N 1.247 121.446 120.200 -0.002 0.000 2.333 84 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 84 E C 1.648 178.246 176.600 -0.005 0.000 1.007 84 E CA 0.840 57.238 56.400 -0.003 0.000 0.845 84 E CB 0.010 29.709 29.700 -0.001 0.000 0.766 84 E HN 0.366 nan 8.360 nan 0.000 0.507 85 E N 0.012 120.209 120.200 -0.006 0.000 2.274 85 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 85 E C 0.092 176.684 176.600 -0.013 0.000 0.996 85 E CA 0.214 56.609 56.400 -0.008 0.000 0.840 85 E CB 0.182 29.878 29.700 -0.007 0.000 0.772 85 E HN 0.075 nan 8.360 nan 0.000 0.491 86 V N 3.369 123.275 119.914 -0.014 0.000 2.446 86 V HA -0.037 4.083 4.120 -0.000 0.000 0.276 86 V C 1.316 177.394 176.094 -0.025 0.000 1.030 86 V CA 0.365 62.651 62.300 -0.023 0.000 1.033 86 V CB 0.841 32.652 31.823 -0.021 0.000 0.993 86 V HN 0.012 nan 8.190 nan 0.000 0.477 87 K N 3.287 123.666 120.400 -0.035 0.000 2.284 87 K HA 0.250 4.570 4.320 -0.000 0.000 0.198 87 K C 0.587 177.163 176.600 -0.041 0.000 1.048 87 K CA 0.431 56.699 56.287 -0.031 0.000 0.987 87 K CB 0.662 33.146 32.500 -0.027 0.000 0.800 87 K HN 0.817 nan 8.250 nan 0.000 0.486 88 E N -1.127 119.030 120.200 -0.072 0.000 2.401 88 E HA 0.543 4.893 4.350 -0.000 0.000 0.280 88 E C -2.005 174.507 176.600 -0.147 0.000 1.039 88 E CA -0.603 55.739 56.400 -0.096 0.000 0.814 88 E CB 1.927 31.550 29.700 -0.128 0.000 1.275 88 E HN 0.003 nan 8.360 nan 0.000 0.448 89 A N 2.292 125.050 122.820 -0.104 0.000 2.422 89 A HA 0.690 5.010 4.320 -0.000 0.000 0.302 89 A C -2.040 175.601 177.584 0.096 0.000 1.041 89 A CA -0.521 51.477 52.037 -0.064 0.000 0.708 89 A CB 0.956 19.957 19.000 0.002 0.000 1.257 89 A HN 0.420 nan 8.150 nan 0.000 0.414 90 Y N 1.849 122.146 120.300 -0.005 0.000 2.350 90 Y HA 0.672 5.222 4.550 -0.000 0.000 0.338 90 Y C -0.113 175.781 175.900 -0.009 0.000 0.961 90 Y CA -1.864 56.231 58.100 -0.009 0.000 1.100 90 Y CB 1.928 40.379 38.460 -0.016 0.000 1.179 90 Y HN 0.525 nan 8.280 nan 0.000 0.454 91 M N 2.330 122.016 119.600 0.143 0.000 2.326 91 M HA 0.451 4.931 4.480 -0.000 0.000 0.306 91 M C 0.415 176.738 176.300 0.038 0.000 1.054 91 M CA -0.809 54.536 55.300 0.074 0.000 0.922 91 M CB 1.948 34.579 32.600 0.052 0.000 1.632 91 M HN 0.779 nan 8.290 nan 0.000 0.436 92 G N 2.088 110.903 108.800 0.026 0.000 2.442 92 G HA2 0.366 4.325 3.960 -0.000 0.000 0.249 92 G HA3 0.366 4.325 3.960 -0.000 0.000 0.249 92 G C -0.359 174.540 174.900 -0.002 0.000 1.263 92 G CA -0.279 44.824 45.100 0.004 0.000 0.846 92 G HN 0.873 nan 8.290 nan 0.000 0.555 93 N N 1.511 120.202 118.700 -0.016 0.000 3.063 93 N HA 0.051 4.791 4.740 -0.000 0.000 0.242 93 N C 0.230 175.721 175.510 -0.032 0.000 1.146 93 N CA -0.684 52.354 53.050 -0.020 0.000 0.974 93 N CB 1.442 39.922 38.487 -0.012 0.000 1.584 93 N HN 0.142 nan 8.380 nan 0.000 0.636 94 V N 3.055 122.942 119.914 -0.045 0.000 2.599 94 V HA 0.127 4.247 4.120 -0.000 0.000 0.245 94 V C 0.807 176.869 176.094 -0.053 0.000 1.046 94 V CA 0.876 63.142 62.300 -0.056 0.000 1.065 94 V CB -0.019 31.757 31.823 -0.079 0.000 0.703 94 V HN 0.590 nan 8.190 nan 0.000 0.464 95 L N 0.847 122.039 121.223 -0.051 0.000 2.426 95 L HA 0.353 4.693 4.340 -0.000 0.000 0.255 95 L C 0.870 177.718 176.870 -0.035 0.000 1.080 95 L CA 0.091 54.902 54.840 -0.048 0.000 0.960 95 L CB 0.867 42.892 42.059 -0.056 0.000 1.326 95 L HN 0.208 nan 8.230 nan 0.000 0.441 96 Q N 1.217 120.999 119.800 -0.030 0.000 2.424 96 Q HA 0.109 4.448 4.340 -0.000 0.000 0.204 96 Q C 1.311 177.301 176.000 -0.018 0.000 0.933 96 Q CA -0.031 55.760 55.803 -0.022 0.000 0.929 96 Q CB 0.523 29.249 28.738 -0.020 0.000 1.037 96 Q HN 0.732 nan 8.270 nan 0.000 0.511 97 G N 0.034 108.822 108.800 -0.021 0.000 2.272 97 G HA2 0.270 4.230 3.960 -0.000 0.000 0.247 97 G HA3 0.270 4.230 3.960 -0.000 0.000 0.247 97 G C 0.885 175.778 174.900 -0.012 0.000 1.272 97 G CA 0.284 45.374 45.100 -0.016 0.000 0.921 97 G HN 0.348 nan 8.290 nan 0.000 0.495 98 G N 1.919 110.716 108.800 -0.005 0.000 2.184 98 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 98 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 98 G C 0.904 175.802 174.900 -0.002 0.000 0.975 98 G CA 0.668 45.767 45.100 -0.001 0.000 0.642 98 G HN 0.700 nan 8.290 nan 0.000 0.536 99 E N 0.528 120.725 120.200 -0.005 0.000 2.482 99 E HA 0.378 4.728 4.350 -0.000 0.000 0.196 99 E C 1.567 178.167 176.600 -0.001 0.000 1.047 99 E CA 0.398 56.795 56.400 -0.004 0.000 0.869 99 E CB 0.030 29.727 29.700 -0.005 0.000 0.836 99 E HN 1.576 nan 8.360 nan 0.000 0.520 100 G N 1.721 110.521 108.800 -0.000 0.000 2.757 100 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.638 100 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.638 100 G C -0.654 174.246 174.900 0.001 0.000 1.344 100 G CA -0.595 44.506 45.100 0.001 0.000 0.855 100 G HN 0.211 nan 8.290 nan 0.000 0.537 101 Q N 0.158 119.959 119.800 0.002 0.000 2.364 101 Q HA 0.485 4.825 4.340 -0.000 0.000 0.267 101 Q C 1.009 177.011 176.000 0.004 0.000 0.999 101 Q CA 0.740 56.545 55.803 0.002 0.000 0.886 101 Q CB 0.379 29.119 28.738 0.003 0.000 1.243 101 Q HN 2.503 nan 8.270 nan 0.000 0.415 102 A N 4.676 127.498 122.820 0.004 0.000 2.136 102 A HA -0.136 4.184 4.320 -0.000 0.000 0.274 102 A C -1.999 175.591 177.584 0.009 0.000 1.388 102 A CA 0.175 52.216 52.037 0.007 0.000 0.741 102 A CB -1.229 17.777 19.000 0.010 0.000 1.173 102 A HN 0.825 nan 8.150 nan 0.000 0.329 103 P HA -0.180 nan 4.420 nan 0.000 0.216 103 P C 1.821 179.129 177.300 0.014 0.000 1.157 103 P CA 2.113 65.218 63.100 0.007 0.000 0.880 103 P CB -0.030 31.672 31.700 0.003 0.000 0.791 104 T N -0.799 113.767 114.554 0.021 0.000 2.746 104 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 104 T C 1.898 176.615 174.700 0.030 0.000 1.039 104 T CA 1.538 63.657 62.100 0.032 0.000 1.142 104 T CB -0.513 68.386 68.868 0.052 0.000 0.866 104 T HN 0.021 nan 8.240 nan 0.000 0.444 105 R N 1.368 121.884 120.500 0.026 0.000 2.091 105 R HA -0.061 4.279 4.340 -0.000 0.000 0.238 105 R C 2.427 178.737 176.300 0.017 0.000 1.136 105 R CA 1.627 57.740 56.100 0.022 0.000 0.959 105 R CB -0.509 29.802 30.300 0.019 0.000 0.856 105 R HN 0.495 nan 8.270 nan 0.000 0.437 106 Q N -0.775 119.033 119.800 0.014 0.000 2.096 106 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 106 Q C 2.096 178.103 176.000 0.012 0.000 0.982 106 Q CA 1.734 57.543 55.803 0.011 0.000 0.850 106 Q CB -0.223 28.520 28.738 0.009 0.000 0.901 106 Q HN 0.480 nan 8.270 nan 0.000 0.422 107 A N 0.265 123.094 122.820 0.015 0.000 1.898 107 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 107 A C 2.332 179.925 177.584 0.016 0.000 1.181 107 A CA 1.277 53.323 52.037 0.016 0.000 0.620 107 A CB -0.662 18.349 19.000 0.020 0.000 0.819 107 A HN 0.205 nan 8.150 nan 0.000 0.442 108 V N 0.214 120.139 119.914 0.017 0.000 2.270 108 V HA -0.233 3.886 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 1.947 64.256 62.300 0.015 0.000 1.014 108 V CB -0.706 31.127 31.823 0.017 0.000 0.645 108 V HN 0.564 nan 8.190 nan 0.000 0.447 109 L N 0.275 121.505 121.223 0.011 0.000 2.093 109 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 109 L C 2.641 179.516 176.870 0.009 0.000 1.085 109 L CA 1.667 56.512 54.840 0.009 0.000 0.755 109 L CB -1.245 40.819 42.059 0.009 0.000 0.904 109 L HN 0.493 nan 8.230 nan 0.000 0.435 110 G N -0.230 108.576 108.800 0.009 0.000 2.462 110 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 110 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 110 G C 1.575 176.480 174.900 0.009 0.000 1.121 110 G CA 0.773 45.878 45.100 0.009 0.000 0.758 110 G HN 0.479 nan 8.290 nan 0.000 0.559 111 A N -0.519 122.307 122.820 0.011 0.000 2.218 111 A HA 0.476 4.796 4.320 -0.000 0.000 0.209 111 A C 1.989 179.578 177.584 0.009 0.000 1.168 111 A CA 1.254 53.297 52.037 0.011 0.000 0.804 111 A CB -0.329 18.679 19.000 0.012 0.000 0.834 111 A HN 1.561 nan 8.150 nan 0.000 0.482 112 G N -1.165 107.640 108.800 0.008 0.000 2.141 112 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.242 112 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.242 112 G C 0.109 175.013 174.900 0.006 0.000 0.982 112 G CA 0.215 45.319 45.100 0.007 0.000 0.662 112 G HN 0.402 nan 8.290 nan 0.000 0.527 113 L N 0.581 121.808 121.223 0.006 0.000 2.464 113 L HA 0.381 4.720 4.340 -0.000 0.000 0.264 113 L C -1.382 175.491 176.870 0.004 0.000 1.199 113 L CA -1.900 52.942 54.840 0.004 0.000 0.818 113 L CB 0.240 42.301 42.059 0.003 0.000 1.102 113 L HN -0.065 nan 8.230 nan 0.000 0.473 114 P HA -0.021 nan 4.420 nan 0.000 0.269 114 P C 0.670 177.972 177.300 0.004 0.000 1.215 114 P CA -0.424 62.677 63.100 0.002 0.000 0.780 114 P CB 0.361 32.061 31.700 0.001 0.000 0.898 115 I N 0.271 120.844 120.570 0.004 0.000 2.850 115 I HA -0.127 4.043 4.170 -0.000 0.000 0.266 115 I C 1.007 177.127 176.117 0.005 0.000 1.257 115 I CA 1.401 62.704 61.300 0.005 0.000 1.465 115 I CB -2.394 35.609 38.000 0.005 0.000 1.091 115 I HN 0.200 nan 8.210 nan 0.000 0.467 116 S N -0.360 115.342 115.700 0.004 0.000 2.650 116 S HA 0.108 4.578 4.470 -0.000 0.000 0.219 116 S C 0.763 175.365 174.600 0.003 0.000 0.960 116 S CA -0.305 57.897 58.200 0.003 0.000 0.925 116 S CB -1.298 61.903 63.200 0.002 0.000 0.775 116 S HN 0.495 nan 8.310 nan 0.000 0.525 117 T N 5.151 119.707 114.554 0.004 0.000 2.723 117 T HA 0.405 4.755 4.350 -0.000 0.000 0.297 117 T C -2.653 172.054 174.700 0.012 0.000 0.925 117 T CA -1.160 60.942 62.100 0.003 0.000 1.030 117 T CB 0.835 69.703 68.868 0.000 0.000 0.905 117 T HN 0.209 nan 8.240 nan 0.000 0.502 118 P HA 0.396 nan 4.420 nan 0.000 0.275 118 P C -0.831 176.503 177.300 0.056 0.000 1.228 118 P CA -0.537 62.584 63.100 0.035 0.000 0.786 118 P CB 0.481 32.205 31.700 0.041 0.000 0.927 119 C N 1.469 120.814 119.300 0.075 0.000 2.609 119 C HA 0.668 5.127 4.460 -0.000 0.000 0.313 119 C C -0.389 174.670 174.990 0.115 0.000 1.175 119 C CA -0.157 58.922 59.018 0.101 0.000 1.434 119 C CB 1.639 29.416 27.740 0.062 0.000 2.005 119 C HN 0.503 nan 8.230 nan 0.000 0.471 120 T N 1.942 116.596 114.554 0.167 0.000 2.916 120 T HA 0.519 4.869 4.350 -0.000 0.000 0.298 120 T C -0.447 174.265 174.700 0.021 0.000 1.031 120 T CA -0.315 61.818 62.100 0.054 0.000 0.993 120 T CB 1.723 70.557 68.868 -0.056 0.000 1.045 120 T HN 0.637 nan 8.240 nan 0.000 0.454 121 T N 3.906 118.449 114.554 -0.017 0.000 2.799 121 T HA 0.551 4.901 4.350 -0.000 0.000 0.286 121 T C -0.163 174.501 174.700 -0.060 0.000 0.973 121 T CA -0.699 61.388 62.100 -0.021 0.000 1.035 121 T CB 0.418 69.280 68.868 -0.010 0.000 0.932 121 T HN 0.320 nan 8.240 nan 0.000 0.469 122 I N 3.683 124.218 120.570 -0.057 0.000 2.404 122 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 122 I C -0.026 176.061 176.117 -0.050 0.000 0.992 122 I CA -0.921 60.331 61.300 -0.078 0.000 1.149 122 I CB 1.587 39.531 38.000 -0.093 0.000 1.315 122 I HN 0.557 nan 8.210 nan 0.000 0.446 123 N N 5.596 124.266 118.700 -0.050 0.000 2.573 123 N HA 0.213 4.953 4.740 -0.000 0.000 0.262 123 N C -0.518 174.971 175.510 -0.035 0.000 1.029 123 N CA -0.255 52.771 53.050 -0.040 0.000 0.882 123 N CB 1.071 39.535 38.487 -0.038 0.000 1.204 123 N HN 0.577 nan 8.380 nan 0.000 0.519 124 K N 3.932 124.314 120.400 -0.029 0.000 3.045 124 K HA 0.253 4.573 4.320 -0.000 0.000 0.211 124 K C -0.453 176.133 176.600 -0.023 0.000 1.141 124 K CA -0.433 55.843 56.287 -0.019 0.000 1.036 124 K CB -0.079 32.414 32.500 -0.010 0.000 0.851 124 K HN 0.336 nan 8.250 nan 0.000 0.462 128 S N 0.475 116.178 115.700 0.006 0.000 2.368 128 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 128 S C 2.058 176.660 174.600 0.003 0.000 1.044 128 S CA 2.234 60.431 58.200 -0.005 0.000 1.062 128 S CB -0.498 62.692 63.200 -0.016 0.000 0.931 128 S HN 1.083 nan 8.310 nan 0.000 0.440 129 G N 0.757 109.567 108.800 0.017 0.000 2.422 129 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 129 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 129 G C 1.373 176.283 174.900 0.018 0.000 1.146 129 G CA 0.922 46.037 45.100 0.025 0.000 0.769 129 G HN 0.453 nan 8.290 nan 0.000 0.547 130 M N -0.343 119.266 119.600 0.016 0.000 2.156 130 M HA 0.125 4.605 4.480 -0.000 0.000 0.264 130 M C 2.473 178.748 176.300 -0.041 0.000 1.067 130 M CA 1.559 56.857 55.300 -0.003 0.000 1.131 130 M CB 0.049 32.660 32.600 0.018 0.000 1.368 130 M HN 0.152 nan 8.290 nan 0.000 0.416 131 K N 0.903 121.286 120.400 -0.029 0.000 2.097 131 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 131 K C 1.690 178.256 176.600 -0.056 0.000 1.049 131 K CA 1.750 58.005 56.287 -0.052 0.000 0.933 131 K CB -0.637 31.845 32.500 -0.030 0.000 0.717 131 K HN 0.410 nan 8.250 nan 0.000 0.442 132 A N 0.678 123.489 122.820 -0.016 0.000 1.908 132 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 132 A C 2.240 179.864 177.584 0.066 0.000 1.181 132 A CA 1.914 53.982 52.037 0.052 0.000 0.627 132 A CB -0.707 18.337 19.000 0.074 0.000 0.818 132 A HN 0.350 nan 8.150 nan 0.000 0.445 133 I N -0.993 119.565 120.570 -0.020 0.000 2.252 133 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 133 I C 2.719 178.713 176.117 -0.204 0.000 1.102 133 I CA 1.550 62.806 61.300 -0.072 0.000 1.385 133 I CB -0.338 37.620 38.000 -0.069 0.000 1.064 133 I HN 0.328 nan 8.210 nan 0.000 0.414 134 M N -0.329 119.055 119.600 -0.359 0.000 2.086 134 M HA -0.245 4.235 4.480 -0.000 0.000 0.261 134 M C 2.437 178.474 176.300 -0.439 0.000 1.067 134 M CA 2.061 56.868 55.300 -0.822 0.000 1.116 134 M CB -0.376 31.775 32.600 -0.749 0.000 1.348 134 M HN 0.185 nan 8.290 nan 0.000 0.407 135 M N -0.382 119.141 119.600 -0.128 0.000 2.132 135 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 135 M C 2.474 178.923 176.300 0.248 0.000 1.065 135 M CA 1.631 56.978 55.300 0.079 0.000 1.122 135 M CB -0.591 32.041 32.600 0.053 0.000 1.365 135 M HN 0.382 nan 8.290 nan 0.000 0.411 136 A N -0.075 122.881 122.820 0.226 0.000 1.902 136 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 136 A C 2.287 179.860 177.584 -0.018 0.000 1.181 136 A CA 2.194 54.223 52.037 -0.013 0.000 0.623 136 A CB -0.866 18.050 19.000 -0.140 0.000 0.818 136 A HN 0.453 nan 8.150 nan 0.000 0.443 137 S N -0.140 115.541 115.700 -0.032 0.000 2.370 137 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 137 S C 2.071 176.738 174.600 0.112 0.000 1.033 137 S CA 1.720 59.940 58.200 0.033 0.000 1.011 137 S CB -0.398 62.829 63.200 0.045 0.000 0.852 137 S HN 0.723 nan 8.310 nan 0.000 0.457 138 Q N 0.573 120.456 119.800 0.138 0.000 2.124 138 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 138 Q C 2.461 178.504 176.000 0.070 0.000 0.977 138 Q CA 1.462 57.356 55.803 0.151 0.000 0.850 138 Q CB -0.297 28.545 28.738 0.173 0.000 0.901 138 Q HN 0.515 nan 8.270 nan 0.000 0.429 139 S N 0.502 116.251 115.700 0.082 0.000 2.368 139 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 139 S C 1.907 176.503 174.600 -0.007 0.000 1.029 139 S CA 0.785 59.026 58.200 0.068 0.000 0.988 139 S CB -0.147 63.111 63.200 0.097 0.000 0.838 139 S HN 0.292 nan 8.310 nan 0.000 0.462 140 L N 0.638 121.858 121.223 -0.005 0.000 2.046 140 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 140 L C 2.789 179.644 176.870 -0.025 0.000 1.077 140 L CA 1.575 56.407 54.840 -0.014 0.000 0.747 140 L CB -0.525 41.529 42.059 -0.008 0.000 0.896 140 L HN 0.363 nan 8.230 nan 0.000 0.432 141 M N -1.248 118.347 119.600 -0.009 0.000 2.149 141 M HA -0.246 4.234 4.480 -0.000 0.000 0.261 141 M C 2.240 178.493 176.300 -0.079 0.000 1.064 141 M CA 1.416 56.706 55.300 -0.018 0.000 1.102 141 M CB -0.548 32.066 32.600 0.023 0.000 1.369 141 M HN 0.366 nan 8.290 nan 0.000 0.408 142 C N 0.125 119.324 119.300 -0.169 0.000 2.500 142 C HA 0.157 4.617 4.460 -0.000 0.000 0.273 142 C C 1.764 176.564 174.990 -0.317 0.000 1.428 142 C CA 0.638 59.447 59.018 -0.349 0.000 1.766 142 C CB -1.527 25.748 27.740 -0.774 0.000 1.817 142 C HN 0.861 nan 8.230 nan 0.000 0.543 143 G N -0.178 108.527 108.800 -0.158 0.000 2.160 143 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 143 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 143 G C 0.306 175.243 174.900 0.063 0.000 1.008 143 G CA 0.697 45.773 45.100 -0.041 0.000 0.724 143 G HN 0.744 nan 8.290 nan 0.000 0.514 144 H N -0.848 118.229 119.070 0.011 0.000 2.512 144 H HA 0.175 4.731 4.556 -0.000 0.000 0.279 144 H C 1.118 176.444 175.328 -0.003 0.000 0.999 144 H CA 0.959 57.013 56.048 0.010 0.000 1.283 144 H CB 0.328 30.104 29.762 0.022 0.000 1.421 144 H HN 0.378 nan 8.280 nan 0.000 0.554 145 Q N 0.245 120.106 119.800 0.102 0.000 2.462 145 Q HA 0.054 4.394 4.340 -0.000 0.000 0.285 145 Q C -0.423 175.583 176.000 0.010 0.000 1.035 145 Q CA -0.307 55.516 55.803 0.033 0.000 0.799 145 Q CB 2.139 30.873 28.738 -0.007 0.000 1.452 145 Q HN 0.347 nan 8.270 nan 0.000 0.404 146 D N -1.218 119.181 120.400 -0.002 0.000 2.423 146 D HA 0.116 4.756 4.640 -0.000 0.000 0.212 146 D C 0.209 176.498 176.300 -0.018 0.000 1.060 146 D CA 0.322 54.318 54.000 -0.007 0.000 0.872 146 D CB 0.851 41.650 40.800 -0.002 0.000 1.012 146 D HN 0.138 nan 8.370 nan 0.000 0.503 147 V N 0.935 120.834 119.914 -0.027 0.000 2.686 147 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 147 V C -0.514 175.546 176.094 -0.056 0.000 1.065 147 V CA -0.591 61.688 62.300 -0.035 0.000 0.894 147 V CB 1.956 33.764 31.823 -0.025 0.000 1.004 147 V HN 0.070 nan 8.190 nan 0.000 0.424 148 M N 3.468 123.025 119.600 -0.072 0.000 2.593 148 M HA 0.646 5.125 4.480 -0.000 0.000 0.290 148 M C -1.417 174.831 176.300 -0.086 0.000 1.244 148 M CA -0.931 54.303 55.300 -0.111 0.000 0.857 148 M CB 2.820 35.307 32.600 -0.188 0.000 1.738 148 M HN 0.440 nan 8.290 nan 0.000 0.461 149 V N 1.548 121.408 119.914 -0.090 0.000 2.459 149 V HA 0.949 5.069 4.120 -0.000 0.000 0.295 149 V C -1.107 174.954 176.094 -0.055 0.000 1.029 149 V CA -0.127 62.141 62.300 -0.053 0.000 0.874 149 V CB 1.436 33.244 31.823 -0.024 0.000 0.985 149 V HN 0.934 nan 8.190 nan 0.000 0.438 150 A N 4.327 127.133 122.820 -0.023 0.000 2.475 150 A HA 1.048 5.368 4.320 -0.000 0.000 0.301 150 A C -0.058 177.542 177.584 0.027 0.000 1.059 150 A CA 0.123 52.168 52.037 0.013 0.000 0.710 150 A CB 1.944 20.946 19.000 0.004 0.000 1.288 150 A HN 1.875 nan 8.150 nan 0.000 0.408 151 G N -0.702 108.125 108.800 0.044 0.000 2.393 151 G HA2 0.721 4.681 3.960 -0.000 0.000 0.264 151 G HA3 0.721 4.681 3.960 -0.000 0.000 0.264 151 G C -0.366 174.559 174.900 0.041 0.000 1.221 151 G CA 0.411 45.534 45.100 0.040 0.000 0.912 151 G HN 1.957 nan 8.290 nan 0.000 0.483 152 G N -0.760 108.062 108.800 0.038 0.000 2.677 152 G HA2 0.774 4.734 3.960 -0.000 0.000 0.291 152 G HA3 0.774 4.734 3.960 -0.000 0.000 0.291 152 G C -0.732 174.184 174.900 0.027 0.000 1.435 152 G CA 0.004 45.122 45.100 0.030 0.000 0.826 152 G HN 1.525 nan 8.290 nan 0.000 0.491 153 M N -0.382 119.229 119.600 0.017 0.000 2.465 153 M HA 0.912 5.392 4.480 -0.000 0.000 0.284 153 M C -1.835 174.465 176.300 0.001 0.000 1.212 153 M CA -0.943 54.365 55.300 0.013 0.000 0.910 153 M CB 2.765 35.373 32.600 0.015 0.000 1.725 153 M HN 0.491 nan 8.290 nan 0.000 0.477 154 E N 0.730 120.929 120.200 -0.000 0.000 2.381 154 E HA 0.470 4.820 4.350 -0.000 0.000 0.286 154 E C -1.974 174.627 176.600 0.001 0.000 0.960 154 E CA -0.165 56.228 56.400 -0.011 0.000 0.793 154 E CB 2.484 32.163 29.700 -0.034 0.000 1.225 154 E HN 0.729 nan 8.360 nan 0.000 0.420 155 S N 4.913 120.616 115.700 0.004 0.000 2.406 155 S HA 0.284 4.754 4.470 -0.000 0.000 0.224 155 S C 0.651 175.273 174.600 0.035 0.000 1.426 155 S CA -0.372 57.838 58.200 0.017 0.000 1.179 155 S CB 0.075 63.279 63.200 0.006 0.000 1.042 155 S HN 0.703 nan 8.310 nan 0.000 0.479 156 M N 1.867 121.510 119.600 0.072 0.000 2.296 156 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 156 M C 2.179 178.634 176.300 0.259 0.000 1.064 156 M CA 1.076 56.456 55.300 0.134 0.000 1.109 156 M CB -0.344 32.322 32.600 0.111 0.000 1.396 156 M HN 0.546 nan 8.290 nan 0.000 0.430 157 S N 0.822 116.618 115.700 0.161 0.000 2.400 157 S HA -0.082 4.388 4.470 -0.000 0.000 0.232 157 S C 1.372 175.935 174.600 -0.061 0.000 1.025 157 S CA 1.070 59.226 58.200 -0.074 0.000 0.993 157 S CB -0.324 62.785 63.200 -0.151 0.000 0.808 157 S HN 0.515 nan 8.310 nan 0.000 0.478 158 N N 0.961 119.654 118.700 -0.012 0.000 2.230 158 N HA 0.146 4.886 4.740 -0.000 0.000 0.202 158 N C -0.472 175.026 175.510 -0.020 0.000 1.119 158 N CA 0.073 53.110 53.050 -0.021 0.000 0.851 158 N CB 0.574 39.050 38.487 -0.019 0.000 0.990 158 N HN 0.158 nan 8.380 nan 0.000 0.497 159 V N 4.296 124.201 119.914 -0.014 0.000 2.529 159 V HA 0.097 4.217 4.120 -0.000 0.000 0.292 159 V C -1.441 174.579 176.094 -0.122 0.000 1.028 159 V CA -0.676 61.593 62.300 -0.052 0.000 1.074 159 V CB 0.712 32.506 31.823 -0.048 0.000 0.958 159 V HN 0.141 nan 8.190 nan 0.000 0.481 160 P HA 0.396 nan 4.420 nan 0.000 0.297 160 P C -1.323 175.834 177.300 -0.238 0.000 1.307 160 P CA -0.600 62.430 63.100 -0.116 0.000 0.773 160 P CB 0.828 32.526 31.700 -0.003 0.000 1.265 161 Y N -1.296 119.017 120.300 0.022 0.000 2.453 161 Y HA 0.452 5.002 4.550 -0.000 0.000 0.326 161 Y C 0.630 176.537 175.900 0.011 0.000 1.186 161 Y CA -0.643 57.469 58.100 0.019 0.000 1.200 161 Y CB 1.431 39.903 38.460 0.019 0.000 1.247 161 Y HN 0.095 nan 8.280 nan 0.000 0.482 162 V N 0.611 120.624 119.914 0.165 0.000 2.628 162 V HA 0.626 4.746 4.120 -0.000 0.000 0.306 162 V C -0.634 175.505 176.094 0.075 0.000 1.045 162 V CA -1.144 61.210 62.300 0.089 0.000 0.905 162 V CB 1.875 33.726 31.823 0.048 0.000 0.997 162 V HN 0.871 nan 8.190 nan 0.000 0.436 163 M N 3.638 123.268 119.600 0.050 0.000 2.243 163 M HA 0.561 5.041 4.480 -0.000 0.000 0.324 163 M C -0.645 175.669 176.300 0.024 0.000 1.031 163 M CA -0.519 54.800 55.300 0.033 0.000 0.949 163 M CB 1.501 34.116 32.600 0.024 0.000 1.615 163 M HN 0.878 nan 8.290 nan 0.000 0.430 164 N N 3.665 122.376 118.700 0.019 0.000 2.407 164 N HA 0.038 4.778 4.740 -0.000 0.000 0.250 164 N C -0.475 175.042 175.510 0.013 0.000 1.236 164 N CA 0.244 53.303 53.050 0.015 0.000 0.879 164 N CB 0.463 38.957 38.487 0.013 0.000 1.088 164 N HN 0.621 nan 8.380 nan 0.000 0.450 165 R N 0.812 121.318 120.500 0.011 0.000 2.537 165 R HA 0.397 4.737 4.340 -0.000 0.000 0.280 165 R C 0.608 176.914 176.300 0.010 0.000 1.058 165 R CA 0.558 56.663 56.100 0.010 0.000 1.057 165 R CB -0.067 30.238 30.300 0.008 0.000 0.973 165 R HN 0.775 nan 8.270 nan 0.000 0.438 166 G N 1.387 110.193 108.800 0.010 0.000 2.293 166 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.282 166 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.282 166 G C -1.311 173.596 174.900 0.013 0.000 1.299 166 G CA -0.355 44.751 45.100 0.011 0.000 1.018 166 G HN 0.727 nan 8.290 nan 0.000 0.478 167 S N -0.282 115.427 115.700 0.015 0.000 2.537 167 S HA 0.596 5.066 4.470 -0.000 0.000 0.275 167 S C 0.599 175.212 174.600 0.021 0.000 1.272 167 S CA 0.528 58.739 58.200 0.018 0.000 1.050 167 S CB 1.174 64.387 63.200 0.021 0.000 0.961 167 S HN 1.945 nan 8.310 nan 0.000 0.496 168 T N 0.878 115.444 114.554 0.020 0.000 2.853 168 T HA 0.386 4.735 4.350 -0.000 0.000 0.298 168 T C -2.521 172.198 174.700 0.031 0.000 0.978 168 T CA -1.196 60.914 62.100 0.017 0.000 1.152 168 T CB -0.622 68.251 68.868 0.008 0.000 0.914 168 T HN 0.505 nan 8.240 nan 0.000 0.539 169 P HA 0.180 nan 4.420 nan 0.000 0.275 169 P C -0.552 176.788 177.300 0.066 0.000 1.227 169 P CA -0.773 62.361 63.100 0.056 0.000 0.781 169 P CB 0.184 31.910 31.700 0.042 0.000 0.906 170 Y N 2.108 122.409 120.300 0.001 0.000 2.895 170 Y HA 0.196 4.746 4.550 -0.000 0.000 0.334 170 Y C 1.660 177.560 175.900 0.001 0.000 1.261 170 Y CA 2.138 60.239 58.100 0.001 0.000 1.560 170 Y CB -0.208 38.252 38.460 0.001 0.000 1.253 170 Y HN 0.833 nan 8.280 nan 0.000 0.582 171 G N 2.243 110.620 108.800 -0.706 0.000 2.194 171 G HA2 0.105 4.064 3.960 -0.000 0.000 0.236 171 G HA3 0.105 4.064 3.960 -0.000 0.000 0.236 171 G C 0.735 175.501 174.900 -0.223 0.000 0.987 171 G CA 0.319 45.133 45.100 -0.476 0.000 0.635 171 G HN 2.200 nan 8.290 nan 0.000 0.520 172 G N -2.313 106.392 108.800 -0.158 0.000 2.610 172 G HA2 0.400 4.360 3.960 -0.000 0.000 0.304 172 G HA3 0.400 4.360 3.960 -0.000 0.000 0.304 172 G C -0.353 174.517 174.900 -0.050 0.000 1.309 172 G CA 0.547 45.592 45.100 -0.092 0.000 0.906 172 G HN 1.928 nan 8.290 nan 0.000 0.521 173 V N -0.349 119.542 119.914 -0.038 0.000 3.167 173 V HA 0.717 4.837 4.120 -0.000 0.000 0.293 173 V C -0.533 175.550 176.094 -0.018 0.000 1.379 173 V CA -0.299 61.990 62.300 -0.019 0.000 1.019 173 V CB 2.016 33.834 31.823 -0.008 0.000 1.115 173 V HN 1.167 nan 8.190 nan 0.000 0.442 174 K N 5.172 125.568 120.400 -0.006 0.000 2.234 174 K HA 0.569 4.889 4.320 -0.000 0.000 0.277 174 K C -0.797 175.812 176.600 0.014 0.000 1.038 174 K CA -0.617 55.668 56.287 -0.002 0.000 0.888 174 K CB 0.902 33.407 32.500 0.009 0.000 1.091 174 K HN 0.685 nan 8.250 nan 0.000 0.467 175 L N 4.701 125.929 121.223 0.007 0.000 2.433 175 L HA 0.134 4.474 4.340 -0.000 0.000 0.275 175 L C 0.415 177.359 176.870 0.123 0.000 1.128 175 L CA 0.057 54.925 54.840 0.047 0.000 0.875 175 L CB 0.264 42.333 42.059 0.016 0.000 1.171 175 L HN 0.596 nan 8.230 nan 0.000 0.463 176 E N 2.143 122.420 120.200 0.129 0.000 2.354 176 E HA 0.023 4.373 4.350 -0.000 0.000 0.269 176 E C -0.472 176.258 176.600 0.217 0.000 1.036 176 E CA -0.469 56.019 56.400 0.146 0.000 0.876 176 E CB 1.118 30.863 29.700 0.075 0.000 1.009 176 E HN 0.399 nan 8.360 nan 0.000 0.416 177 D N 3.130 123.647 120.400 0.196 0.000 2.339 177 D HA 0.009 4.649 4.640 -0.000 0.000 0.256 177 D C 0.883 177.149 176.300 -0.057 0.000 1.214 177 D CA 0.091 54.091 54.000 0.001 0.000 0.877 177 D CB 0.866 41.689 40.800 0.039 0.000 1.111 177 D HN 0.443 nan 8.370 nan 0.000 0.478 178 L N 4.286 125.438 121.223 -0.118 0.000 2.191 178 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 178 L C 2.255 179.074 176.870 -0.085 0.000 1.103 178 L CA 0.495 55.286 54.840 -0.081 0.000 0.769 178 L CB -0.138 41.874 42.059 -0.077 0.000 0.908 178 L HN 0.566 nan 8.230 nan 0.000 0.438 179 I N -0.856 119.652 120.570 -0.103 0.000 2.163 179 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 179 I C 2.413 178.483 176.117 -0.079 0.000 1.085 179 I CA 1.278 62.522 61.300 -0.094 0.000 1.347 179 I CB -0.364 37.573 38.000 -0.105 0.000 1.044 179 I HN 0.040 nan 8.210 nan 0.000 0.408 180 V N 0.838 120.725 119.914 -0.045 0.000 2.323 180 V HA -0.256 3.864 4.120 -0.000 0.000 0.244 180 V C 2.492 178.560 176.094 -0.043 0.000 1.041 180 V CA 1.936 64.226 62.300 -0.016 0.000 1.025 180 V CB -0.672 31.181 31.823 0.050 0.000 0.656 180 V HN 0.406 nan 8.190 nan 0.000 0.451 181 K N -0.341 120.039 120.400 -0.034 0.000 2.062 181 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 181 K C 1.601 178.162 176.600 -0.064 0.000 1.051 181 K CA 1.739 58.003 56.287 -0.038 0.000 0.941 181 K CB -0.028 32.461 32.500 -0.019 0.000 0.719 181 K HN 0.406 nan 8.250 nan 0.000 0.440 182 D N -1.081 119.277 120.400 -0.069 0.000 2.324 182 D HA 0.043 4.683 4.640 -0.000 0.000 0.212 182 D C 1.623 177.865 176.300 -0.098 0.000 0.984 182 D CA 0.812 54.765 54.000 -0.077 0.000 0.885 182 D CB 0.324 41.085 40.800 -0.064 0.000 0.996 182 D HN 0.391 nan 8.370 nan 0.000 0.505 183 G N 0.122 108.856 108.800 -0.110 0.000 2.437 183 G HA2 0.034 3.994 3.960 -0.000 0.000 0.212 183 G HA3 0.034 3.994 3.960 -0.000 0.000 0.212 183 G C 1.327 176.122 174.900 -0.175 0.000 1.174 183 G CA 0.136 45.155 45.100 -0.135 0.000 0.811 183 G HN 0.223 nan 8.290 nan 0.000 0.537 184 L N 0.467 121.568 121.223 -0.203 0.000 2.966 184 L HA 0.279 4.619 4.340 -0.000 0.000 0.262 184 L C -0.040 176.595 176.870 -0.392 0.000 1.165 184 L CA 0.003 54.635 54.840 -0.347 0.000 0.978 184 L CB 1.068 42.857 42.059 -0.449 0.000 1.337 184 L HN -0.072 nan 8.230 nan 0.000 0.563 185 T N 0.062 114.486 114.554 -0.216 0.000 2.767 185 T HA 0.179 4.529 4.350 -0.000 0.000 0.284 185 T C -0.527 174.104 174.700 -0.114 0.000 0.973 185 T CA -0.316 61.701 62.100 -0.137 0.000 0.996 185 T CB 1.940 70.764 68.868 -0.073 0.000 0.927 185 T HN -0.021 nan 8.240 nan 0.000 0.456 186 D N 2.363 122.723 120.400 -0.066 0.000 2.383 186 D HA 0.129 4.769 4.640 -0.000 0.000 0.252 186 D C 1.194 177.420 176.300 -0.124 0.000 1.166 186 D CA -0.196 53.783 54.000 -0.035 0.000 0.879 186 D CB 0.889 41.740 40.800 0.086 0.000 1.164 186 D HN 0.160 nan 8.370 nan 0.000 0.462 187 V N 3.969 123.680 119.914 -0.337 0.000 2.358 187 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 187 V C 1.264 177.057 176.094 -0.501 0.000 1.047 187 V CA 1.550 63.519 62.300 -0.552 0.000 1.035 187 V CB -0.873 30.405 31.823 -0.909 0.000 0.658 187 V HN 0.675 nan 8.190 nan 0.000 0.452 188 Y N -0.078 120.230 120.300 0.014 0.000 2.314 188 Y HA 0.064 4.614 4.550 -0.000 0.000 0.294 188 Y C 2.373 178.285 175.900 0.019 0.000 1.119 188 Y CA 0.826 58.936 58.100 0.016 0.000 1.179 188 Y CB -0.471 38.000 38.460 0.018 0.000 1.025 188 Y HN 0.232 nan 8.280 nan 0.000 0.541 189 N N 0.428 119.218 118.700 0.149 0.000 2.392 189 N HA -0.034 4.706 4.740 -0.000 0.000 0.177 189 N C -0.032 175.511 175.510 0.055 0.000 1.066 189 N CA 0.454 53.563 53.050 0.097 0.000 0.895 189 N CB 0.094 38.643 38.487 0.103 0.000 0.988 189 N HN 0.239 nan 8.380 nan 0.000 0.457 190 K N 0.840 121.254 120.400 0.024 0.000 3.096 190 K HA -0.162 4.158 4.320 -0.000 0.000 0.266 190 K C -0.345 176.278 176.600 0.040 0.000 1.043 190 K CA 0.522 56.816 56.287 0.012 0.000 0.758 190 K CB -1.849 30.658 32.500 0.012 0.000 1.260 190 K HN 0.462 nan 8.250 nan 0.000 0.481 191 I N -4.409 116.192 120.570 0.053 0.000 3.074 191 I HA 0.440 4.610 4.170 -0.000 0.000 0.310 191 I C 0.529 176.706 176.117 0.101 0.000 1.153 191 I CA -1.334 60.019 61.300 0.089 0.000 0.993 191 I CB 1.654 39.704 38.000 0.084 0.000 1.237 191 I HN -0.042 nan 8.210 nan 0.000 0.443 192 H N 3.732 122.830 119.070 0.046 0.000 2.771 192 H HA 0.180 4.736 4.556 -0.000 0.000 0.364 192 H C 0.793 176.092 175.328 -0.048 0.000 1.133 192 H CA 0.110 56.170 56.048 0.019 0.000 1.423 192 H CB 1.393 31.210 29.762 0.092 0.000 1.425 192 H HN 0.694 nan 8.280 nan 0.000 0.606 193 M N 3.215 122.757 119.600 -0.097 0.000 2.143 193 M HA -0.151 4.329 4.480 -0.000 0.000 0.258 193 M C 2.253 178.572 176.300 0.031 0.000 1.071 193 M CA 1.617 57.000 55.300 0.139 0.000 1.088 193 M CB -1.480 31.193 32.600 0.122 0.000 1.360 193 M HN 0.777 nan 8.290 nan 0.000 0.404 194 G N -0.788 107.880 108.800 -0.220 0.000 2.422 194 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 194 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 194 G C 1.665 176.122 174.900 -0.739 0.000 1.140 194 G CA 1.011 45.343 45.100 -1.280 0.000 0.775 194 G HN 0.511 nan 8.290 nan 0.000 0.545 195 S N -0.283 115.217 115.700 -0.334 0.000 2.436 195 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 195 S C 2.363 176.890 174.600 -0.122 0.000 1.014 195 S CA 0.823 58.958 58.200 -0.109 0.000 0.950 195 S CB -0.294 62.926 63.200 0.033 0.000 0.784 195 S HN 0.512 nan 8.310 nan 0.000 0.504 196 C N 2.096 121.333 119.300 -0.106 0.000 2.429 196 C HA 0.015 4.475 4.460 -0.000 0.000 0.277 196 C C 3.072 177.861 174.990 -0.335 0.000 1.262 196 C CA 0.543 59.482 59.018 -0.130 0.000 1.733 196 C CB -1.505 26.277 27.740 0.070 0.000 2.010 196 C HN 0.679 nan 8.230 nan 0.000 0.483 197 A N 0.521 123.057 122.820 -0.474 0.000 1.933 197 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 197 A C 2.096 179.477 177.584 -0.339 0.000 1.175 197 A CA 1.501 53.211 52.037 -0.546 0.000 0.628 197 A CB -0.441 18.032 19.000 -0.878 0.000 0.814 197 A HN 0.596 nan 8.150 nan 0.000 0.444 198 E N -0.029 120.014 120.200 -0.262 0.000 2.118 198 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 198 E C 1.788 178.317 176.600 -0.118 0.000 0.992 198 E CA 1.487 57.802 56.400 -0.141 0.000 0.804 198 E CB -0.432 29.223 29.700 -0.075 0.000 0.741 198 E HN 0.746 nan 8.360 nan 0.000 0.458 199 N N 0.029 118.649 118.700 -0.133 0.000 2.188 199 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 199 N C 1.673 177.115 175.510 -0.113 0.000 1.018 199 N CA 1.784 54.772 53.050 -0.103 0.000 0.858 199 N CB -0.006 38.423 38.487 -0.097 0.000 0.989 199 N HN -0.040 nan 8.380 nan 0.000 0.426 200 T N -0.477 113.980 114.554 -0.161 0.000 2.857 200 T HA 0.053 4.403 4.350 -0.000 0.000 0.266 200 T C 1.800 176.430 174.700 -0.117 0.000 1.048 200 T CA 1.007 63.016 62.100 -0.151 0.000 1.139 200 T CB -0.449 68.293 68.868 -0.210 0.000 0.874 200 T HN 0.403 nan 8.240 nan 0.000 0.455 201 A N 1.860 124.608 122.820 -0.119 0.000 1.908 201 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 201 A C 2.225 179.773 177.584 -0.060 0.000 1.181 201 A CA 1.880 53.867 52.037 -0.083 0.000 0.627 201 A CB -0.497 18.459 19.000 -0.074 0.000 0.818 201 A HN 0.465 nan 8.150 nan 0.000 0.445 202 K N -0.120 120.245 120.400 -0.058 0.000 2.025 202 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 202 K C 1.976 178.552 176.600 -0.041 0.000 1.049 202 K CA 1.580 57.842 56.287 -0.042 0.000 0.933 202 K CB -0.226 32.252 32.500 -0.037 0.000 0.714 202 K HN 0.410 nan 8.250 nan 0.000 0.438 203 K N 0.356 120.727 120.400 -0.049 0.000 2.097 203 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 203 K C 1.869 178.443 176.600 -0.042 0.000 1.049 203 K CA 1.096 57.357 56.287 -0.043 0.000 0.933 203 K CB 0.037 32.509 32.500 -0.047 0.000 0.717 203 K HN 0.236 nan 8.250 nan 0.000 0.442 204 L N 0.781 121.973 121.223 -0.051 0.000 2.640 204 L HA 0.090 4.430 4.340 -0.000 0.000 0.230 204 L C -0.427 176.417 176.870 -0.042 0.000 1.123 204 L CA -0.207 54.603 54.840 -0.050 0.000 0.900 204 L CB -0.085 41.935 42.059 -0.064 0.000 1.146 204 L HN 0.212 nan 8.230 nan 0.000 0.484 205 N N 1.451 120.129 118.700 -0.037 0.000 2.727 205 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 205 N C -0.462 175.031 175.510 -0.028 0.000 1.040 205 N CA 0.842 53.875 53.050 -0.029 0.000 0.712 205 N CB -1.361 37.112 38.487 -0.023 0.000 0.912 205 N HN 0.332 nan 8.380 nan 0.000 0.545 206 I N 0.392 120.941 120.570 -0.034 0.000 2.330 206 I HA 0.417 4.587 4.170 -0.000 0.000 0.286 206 I C 0.942 177.049 176.117 -0.016 0.000 1.025 206 I CA -0.506 60.776 61.300 -0.029 0.000 1.197 206 I CB 1.261 39.234 38.000 -0.045 0.000 1.358 206 I HN 0.203 nan 8.210 nan 0.000 0.467 207 A N 5.241 128.058 122.820 -0.004 0.000 2.271 207 A HA 0.409 4.729 4.320 -0.000 0.000 0.288 207 A C 1.386 178.981 177.584 0.019 0.000 1.094 207 A CA -0.439 51.601 52.037 0.005 0.000 0.828 207 A CB 0.605 19.608 19.000 0.006 0.000 1.091 207 A HN 0.828 nan 8.150 nan 0.000 0.493 208 R N 0.614 121.129 120.500 0.024 0.000 2.113 208 R HA -0.197 4.143 4.340 -0.000 0.000 0.244 208 R C 1.282 177.610 176.300 0.046 0.000 1.142 208 R CA 2.771 58.894 56.100 0.039 0.000 0.953 208 R CB -0.592 29.729 30.300 0.034 0.000 0.860 208 R HN 0.797 nan 8.270 nan 0.000 0.438 209 N N 0.369 119.090 118.700 0.035 0.000 2.188 209 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 209 N C 1.538 177.074 175.510 0.044 0.000 1.018 209 N CA 1.541 54.612 53.050 0.035 0.000 0.858 209 N CB -0.274 38.227 38.487 0.023 0.000 0.989 209 N HN 0.517 nan 8.380 nan 0.000 0.426 210 E N 0.813 121.038 120.200 0.042 0.000 2.072 210 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 210 E C 1.676 178.330 176.600 0.090 0.000 0.985 210 E CA 0.872 57.303 56.400 0.053 0.000 0.801 210 E CB 0.121 29.841 29.700 0.033 0.000 0.750 210 E HN 0.404 nan 8.360 nan 0.000 0.452 211 Q N 0.216 120.066 119.800 0.084 0.000 2.084 211 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 211 Q C 1.834 177.933 176.000 0.165 0.000 0.978 211 Q CA 1.527 57.403 55.803 0.121 0.000 0.844 211 Q CB -0.013 28.784 28.738 0.099 0.000 0.898 211 Q HN 0.283 nan 8.270 nan 0.000 0.426 212 D N 0.427 120.901 120.400 0.124 0.000 2.144 212 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 212 D C 1.768 178.124 176.300 0.094 0.000 0.984 212 D CA 1.303 55.374 54.000 0.117 0.000 0.834 212 D CB -0.226 40.623 40.800 0.082 0.000 0.955 212 D HN 0.264 nan 8.370 nan 0.000 0.465 213 A N 0.039 122.903 122.820 0.074 0.000 1.902 213 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 213 A C 2.208 179.818 177.584 0.044 0.000 1.181 213 A CA 1.340 53.397 52.037 0.033 0.000 0.623 213 A CB -1.069 17.950 19.000 0.030 0.000 0.818 213 A HN 0.352 nan 8.150 nan 0.000 0.443 214 Y N 0.519 120.833 120.300 0.025 0.000 2.181 214 Y HA -0.068 4.482 4.550 -0.000 0.000 0.288 214 Y C 2.658 178.595 175.900 0.063 0.000 1.146 214 Y CA 1.276 59.396 58.100 0.032 0.000 1.164 214 Y CB -0.475 38.005 38.460 0.033 0.000 0.982 214 Y HN 0.315 nan 8.280 nan 0.000 0.515 215 A N 0.462 123.428 122.820 0.243 0.000 1.877 215 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 215 A C 2.271 180.007 177.584 0.252 0.000 1.186 215 A CA 2.068 54.264 52.037 0.264 0.000 0.620 215 A CB -1.192 18.008 19.000 0.333 0.000 0.822 215 A HN 0.568 nan 8.150 nan 0.000 0.443 216 I N 0.100 120.744 120.570 0.124 0.000 2.208 216 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 216 I C 2.420 178.478 176.117 -0.098 0.000 1.097 216 I CA 1.784 63.054 61.300 -0.050 0.000 1.363 216 I CB -0.530 37.255 38.000 -0.359 0.000 1.051 216 I HN 0.600 nan 8.210 nan 0.000 0.413 217 N N 0.346 118.951 118.700 -0.159 0.000 2.061 217 N HA -0.270 4.470 4.740 -0.000 0.000 0.193 217 N C 1.958 177.362 175.510 -0.177 0.000 1.030 217 N CA 2.093 55.019 53.050 -0.207 0.000 0.856 217 N CB -0.190 38.100 38.487 -0.328 0.000 1.023 217 N HN 0.196 nan 8.380 nan 0.000 0.424 218 S N -1.374 114.179 115.700 -0.244 0.000 2.359 218 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 218 S C 1.758 176.343 174.600 -0.025 0.000 1.035 218 S CA 1.195 59.292 58.200 -0.171 0.000 1.018 218 S CB -0.703 62.395 63.200 -0.171 0.000 0.876 218 S HN 0.528 nan 8.310 nan 0.000 0.448 219 Y N 1.746 122.111 120.300 0.107 0.000 2.207 219 Y HA -0.103 4.446 4.550 -0.000 0.000 0.287 219 Y C 3.002 179.049 175.900 0.246 0.000 1.156 219 Y CA 1.817 60.063 58.100 0.244 0.000 1.182 219 Y CB -0.992 37.719 38.460 0.419 0.000 0.979 219 Y HN 0.282 nan 8.280 nan 0.000 0.521 220 T N -0.332 114.418 114.554 0.327 0.000 2.777 220 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 220 T C 1.907 176.681 174.700 0.124 0.000 1.040 220 T CA 1.346 63.580 62.100 0.223 0.000 1.141 220 T CB -0.163 68.756 68.868 0.084 0.000 0.868 220 T HN 0.291 nan 8.240 nan 0.000 0.444 221 R N 0.877 121.411 120.500 0.056 0.000 2.092 221 R HA 0.024 4.364 4.340 -0.000 0.000 0.231 221 R C 2.913 179.230 176.300 0.028 0.000 1.119 221 R CA 1.270 57.382 56.100 0.020 0.000 0.970 221 R CB -0.313 29.975 30.300 -0.019 0.000 0.864 221 R HN 0.221 nan 8.270 nan 0.000 0.440 222 S N 0.983 116.701 115.700 0.029 0.000 2.348 222 S HA -0.172 4.298 4.470 -0.000 0.000 0.221 222 S C 1.815 176.338 174.600 -0.128 0.000 1.033 222 S CA 1.297 59.486 58.200 -0.020 0.000 1.010 222 S CB -0.109 63.061 63.200 -0.050 0.000 0.891 222 S HN 0.300 nan 8.310 nan 0.000 0.442 223 K N 1.386 121.735 120.400 -0.085 0.000 2.009 223 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 223 K C 2.239 178.904 176.600 0.109 0.000 1.049 223 K CA 1.309 57.606 56.287 0.017 0.000 0.929 223 K CB -0.426 32.253 32.500 0.298 0.000 0.714 223 K HN 0.276 nan 8.250 nan 0.000 0.440 224 A N 0.969 123.846 122.820 0.096 0.000 1.908 224 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 224 A C 2.328 179.934 177.584 0.036 0.000 1.181 224 A CA 2.140 54.220 52.037 0.071 0.000 0.627 224 A CB -0.880 18.148 19.000 0.047 0.000 0.818 224 A HN 0.537 nan 8.150 nan 0.000 0.445 225 A N -1.824 120.997 122.820 0.002 0.000 1.897 225 A HA -0.085 4.234 4.320 -0.000 0.000 0.215 225 A C 1.978 179.501 177.584 -0.102 0.000 1.181 225 A CA 1.209 53.164 52.037 -0.135 0.000 0.620 225 A CB -0.826 18.027 19.000 -0.244 0.000 0.821 225 A HN 0.729 nan 8.150 nan 0.000 0.443 226 W N 0.250 121.618 121.300 0.113 0.000 2.355 226 W HA -0.120 4.540 4.660 0.000 0.000 0.309 226 W C 2.331 178.909 176.519 0.098 0.000 1.206 226 W CA 1.475 58.923 57.345 0.172 0.000 1.284 226 W CB -0.118 29.366 29.460 0.041 0.000 1.145 226 W HN 0.411 nan 8.180 nan 0.000 0.502 227 E N -0.511 119.861 120.200 0.286 0.000 2.204 227 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 227 E C 1.998 178.663 176.600 0.110 0.000 0.990 227 E CA 1.069 57.583 56.400 0.191 0.000 0.821 227 E CB -0.299 29.492 29.700 0.153 0.000 0.750 227 E HN 0.216 nan 8.360 nan 0.000 0.477 228 A N 0.216 123.066 122.820 0.051 0.000 2.251 228 A HA 0.280 4.600 4.320 -0.000 0.000 0.209 228 A C 1.530 179.089 177.584 -0.042 0.000 1.187 228 A CA 0.612 52.644 52.037 -0.008 0.000 0.823 228 A CB -0.233 18.738 19.000 -0.048 0.000 0.846 228 A HN 0.278 nan 8.150 nan 0.000 0.486 229 G N 0.170 108.962 108.800 -0.013 0.000 2.221 229 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.265 229 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.265 229 G C 0.667 175.453 174.900 -0.189 0.000 1.041 229 G CA 0.711 45.790 45.100 -0.035 0.000 0.807 229 G HN 0.562 nan 8.290 nan 0.000 0.502 230 K N -1.060 119.101 120.400 -0.399 0.000 2.525 230 K HA 0.206 4.526 4.320 -0.000 0.000 0.192 230 K C 0.885 177.013 176.600 -0.787 0.000 1.029 230 K CA 0.512 56.445 56.287 -0.590 0.000 1.029 230 K CB 0.047 32.135 32.500 -0.688 0.000 0.814 230 K HN 0.465 nan 8.250 nan 0.000 0.503 231 F N -0.752 118.933 119.950 -0.441 0.000 2.654 231 F HA 0.223 4.750 4.527 0.000 0.000 0.303 231 F C 1.886 177.500 175.800 -0.310 0.000 1.099 231 F CA -0.545 57.152 58.000 -0.505 0.000 1.270 231 F CB 0.245 38.590 39.000 -1.093 0.000 1.024 231 F HN -0.032 nan 8.300 nan 0.000 0.548 232 G N 0.266 109.002 108.800 -0.106 0.000 2.432 232 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 232 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 232 G C 1.602 176.462 174.900 -0.065 0.000 1.135 232 G CA 0.778 45.856 45.100 -0.036 0.000 0.767 232 G HN 0.223 nan 8.290 nan 0.000 0.550 233 N N -0.206 118.396 118.700 -0.164 0.000 2.392 233 N HA 0.032 4.772 4.740 -0.000 0.000 0.177 233 N C 1.820 177.114 175.510 -0.360 0.000 1.066 233 N CA 0.511 53.431 53.050 -0.218 0.000 0.895 233 N CB 0.432 38.795 38.487 -0.205 0.000 0.988 233 N HN 0.589 nan 8.380 nan 0.000 0.457 234 E N 0.298 120.270 120.200 -0.381 0.000 2.075 234 E HA 0.051 4.401 4.350 -0.000 0.000 0.190 234 E C -0.151 176.439 176.600 -0.016 0.000 0.969 234 E CA 0.376 56.614 56.400 -0.271 0.000 0.815 234 E CB 0.556 30.198 29.700 -0.096 0.000 0.776 234 E HN -0.155 nan 8.360 nan 0.000 0.457 235 V N 3.201 123.140 119.914 0.042 0.000 2.481 235 V HA 0.271 4.391 4.120 -0.000 0.000 0.286 235 V C 0.234 176.393 176.094 0.107 0.000 1.042 235 V CA -0.568 61.801 62.300 0.114 0.000 0.928 235 V CB 1.282 33.246 31.823 0.234 0.000 0.986 235 V HN 0.222 nan 8.190 nan 0.000 0.462 236 I N 3.590 124.216 120.570 0.094 0.000 2.441 236 I HA 0.683 4.853 4.170 -0.000 0.000 0.295 236 I C -2.460 173.704 176.117 0.078 0.000 0.994 236 I CA -2.442 58.905 61.300 0.078 0.000 1.144 236 I CB 2.139 40.173 38.000 0.056 0.000 1.314 236 I HN 0.376 nan 8.210 nan 0.000 0.445 237 P HA 0.173 nan 4.420 nan 0.000 0.272 237 P C -0.720 176.601 177.300 0.036 0.000 1.230 237 P CA -0.227 62.906 63.100 0.055 0.000 0.788 237 P CB 1.700 33.430 31.700 0.050 0.000 0.949 238 V N 1.784 121.711 119.914 0.022 0.000 2.487 238 V HA 0.252 4.372 4.120 -0.000 0.000 0.298 238 V C 0.273 176.370 176.094 0.005 0.000 1.028 238 V CA -0.314 61.995 62.300 0.014 0.000 0.860 238 V CB 1.783 33.613 31.823 0.011 0.000 0.991 238 V HN 0.526 nan 8.190 nan 0.000 0.427 239 T N 4.725 119.282 114.554 0.005 0.000 2.744 239 T HA 0.438 4.788 4.350 -0.000 0.000 0.291 239 T C -0.160 174.538 174.700 -0.003 0.000 0.957 239 T CA -0.201 61.899 62.100 0.000 0.000 1.002 239 T CB 1.127 69.996 68.868 0.003 0.000 0.919 239 T HN 0.362 nan 8.240 nan 0.000 0.468 240 V N 4.879 124.788 119.914 -0.008 0.000 2.350 240 V HA 0.332 4.452 4.120 -0.000 0.000 0.276 240 V C 0.489 176.577 176.094 -0.011 0.000 1.028 240 V CA -0.682 61.611 62.300 -0.011 0.000 0.860 240 V CB 1.158 32.972 31.823 -0.016 0.000 0.990 240 V HN 0.909 nan 8.190 nan 0.000 0.453 241 T N 4.952 119.501 114.554 -0.009 0.000 2.749 241 T HA 0.565 4.915 4.350 -0.000 0.000 0.287 241 T C -0.287 174.407 174.700 -0.010 0.000 0.970 241 T CA -0.331 61.764 62.100 -0.008 0.000 0.980 241 T CB 1.403 70.268 68.868 -0.005 0.000 0.924 241 T HN 0.342 nan 8.240 nan 0.000 0.456 242 V N 4.243 124.150 119.914 -0.011 0.000 2.443 242 V HA 0.352 4.472 4.120 -0.000 0.000 0.293 242 V C 0.325 176.413 176.094 -0.010 0.000 1.021 242 V CA -1.164 61.129 62.300 -0.011 0.000 0.848 242 V CB 1.734 33.548 31.823 -0.015 0.000 0.998 242 V HN 0.790 nan 8.190 nan 0.000 0.424 243 K N 3.357 123.752 120.400 -0.009 0.000 2.437 243 K HA 0.265 4.585 4.320 -0.000 0.000 0.277 243 K C 1.181 177.776 176.600 -0.008 0.000 1.073 243 K CA 1.374 57.657 56.287 -0.007 0.000 1.105 243 K CB -0.126 32.370 32.500 -0.007 0.000 0.881 243 K HN 1.178 nan 8.250 nan 0.000 0.475 244 G N 2.815 111.611 108.800 -0.008 0.000 2.176 244 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 244 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 244 G C -0.209 174.685 174.900 -0.009 0.000 0.986 244 G CA -0.028 45.068 45.100 -0.008 0.000 0.643 244 G HN 0.609 nan 8.290 nan 0.000 0.522 245 Q N 0.125 119.919 119.800 -0.010 0.000 2.451 245 Q HA 0.550 4.890 4.340 -0.000 0.000 0.281 245 Q C -2.503 173.490 176.000 -0.010 0.000 1.099 245 Q CA -1.917 53.880 55.803 -0.011 0.000 0.806 245 Q CB 2.798 31.528 28.738 -0.013 0.000 1.419 245 Q HN 0.202 nan 8.270 nan 0.000 0.427 246 P HA 0.060 nan 4.420 nan 0.000 0.272 246 P C -0.908 176.385 177.300 -0.011 0.000 1.223 246 P CA -0.232 62.862 63.100 -0.010 0.000 0.784 246 P CB 0.528 32.221 31.700 -0.010 0.000 0.923 247 D N 0.180 120.574 120.400 -0.009 0.000 2.449 247 D HA 0.122 4.762 4.640 -0.000 0.000 0.236 247 D C -0.168 176.125 176.300 -0.012 0.000 1.149 247 D CA 0.373 54.368 54.000 -0.009 0.000 0.878 247 D CB 0.321 41.117 40.800 -0.006 0.000 1.198 247 D HN -0.023 nan 8.370 nan 0.000 0.446 248 V N 2.243 122.149 119.914 -0.014 0.000 2.409 248 V HA 0.229 4.349 4.120 -0.000 0.000 0.291 248 V C -0.032 176.053 176.094 -0.016 0.000 1.020 248 V CA -0.850 61.438 62.300 -0.018 0.000 0.848 248 V CB 1.962 33.771 31.823 -0.024 0.000 0.990 248 V HN 0.227 nan 8.190 nan 0.000 0.430 249 V N 5.981 125.886 119.914 -0.016 0.000 2.348 249 V HA 0.303 4.423 4.120 -0.000 0.000 0.270 249 V C 0.059 176.140 176.094 -0.021 0.000 1.037 249 V CA -0.498 61.795 62.300 -0.011 0.000 0.872 249 V CB 1.558 33.379 31.823 -0.003 0.000 1.002 249 V HN 0.621 nan 8.190 nan 0.000 0.464 250 V N 6.934 126.834 119.914 -0.022 0.000 2.368 250 V HA 0.269 4.389 4.120 -0.000 0.000 0.266 250 V C 1.014 177.092 176.094 -0.027 0.000 1.045 250 V CA -0.347 61.930 62.300 -0.038 0.000 0.899 250 V CB 0.840 32.641 31.823 -0.037 0.000 1.006 250 V HN 1.033 nan 8.190 nan 0.000 0.470 251 K N 3.644 124.015 120.400 -0.049 0.000 2.380 251 K HA 0.324 4.644 4.320 -0.000 0.000 0.198 251 K C 0.314 176.869 176.600 -0.073 0.000 1.070 251 K CA -0.190 56.090 56.287 -0.011 0.000 1.040 251 K CB 0.972 33.482 32.500 0.016 0.000 0.903 251 K HN 0.758 nan 8.250 nan 0.000 0.549 252 E N 0.807 120.843 120.200 -0.273 0.000 2.429 252 E HA 0.231 4.581 4.350 -0.000 0.000 0.276 252 E C -1.488 174.796 176.600 -0.527 0.000 0.953 252 E CA -1.039 54.905 56.400 -0.760 0.000 0.787 252 E CB 0.908 29.801 29.700 -1.345 0.000 1.307 252 E HN -0.127 nan 8.360 nan 0.000 0.458 253 D N 1.419 121.478 120.400 -0.568 0.000 2.533 253 D HA -0.063 4.577 4.640 -0.000 0.000 0.236 253 D C 0.415 176.595 176.300 -0.200 0.000 1.137 253 D CA 0.591 54.490 54.000 -0.169 0.000 0.867 253 D CB 1.228 42.084 40.800 0.093 0.000 1.170 253 D HN 0.620 nan 8.370 nan 0.000 0.474 254 E N 1.567 121.685 120.200 -0.136 0.000 2.170 254 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 254 E C 1.243 177.741 176.600 -0.170 0.000 0.981 254 E CA 0.358 56.653 56.400 -0.177 0.000 0.830 254 E CB 0.311 29.950 29.700 -0.103 0.000 0.775 254 E HN 0.302 nan 8.360 nan 0.000 0.470 255 E N -0.104 120.070 120.200 -0.043 0.000 2.152 255 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 255 E C 1.781 178.436 176.600 0.092 0.000 0.983 255 E CA 1.297 57.717 56.400 0.033 0.000 0.818 255 E CB -0.364 29.384 29.700 0.081 0.000 0.758 255 E HN 0.535 nan 8.360 nan 0.000 0.467 256 Y N -0.497 119.847 120.300 0.073 0.000 2.509 256 Y HA 0.160 4.710 4.550 0.000 0.000 0.293 256 Y C 1.357 177.397 175.900 0.233 0.000 1.133 256 Y CA 0.699 58.917 58.100 0.196 0.000 1.283 256 Y CB -0.152 38.385 38.460 0.128 0.000 1.001 256 Y HN -0.141 nan 8.280 nan 0.000 0.555 257 K N 0.736 120.848 120.400 -0.479 0.000 2.459 257 K HA 0.125 4.445 4.320 -0.000 0.000 0.193 257 K C 0.280 176.769 176.600 -0.184 0.000 1.030 257 K CA 0.176 56.242 56.287 -0.369 0.000 1.026 257 K CB 0.088 32.287 32.500 -0.502 0.000 0.809 257 K HN 0.238 nan 8.250 nan 0.000 0.504 258 R N 1.415 121.865 120.500 -0.083 0.000 3.570 258 R HA 0.220 4.560 4.340 -0.000 0.000 0.233 258 R C -1.066 175.168 176.300 -0.110 0.000 1.492 258 R CA -0.154 55.905 56.100 -0.067 0.000 1.504 258 R CB 0.695 30.992 30.300 -0.004 0.000 1.314 258 R HN -0.111 nan 8.270 nan 0.000 0.687 259 V N 0.824 120.581 119.914 -0.262 0.000 3.120 259 V HA 0.353 4.473 4.120 -0.000 0.000 0.303 259 V C -1.872 173.961 176.094 -0.435 0.000 1.238 259 V CA -0.757 61.261 62.300 -0.469 0.000 1.008 259 V CB 2.759 33.998 31.823 -0.972 0.000 1.064 259 V HN 0.453 nan 8.190 nan 0.000 0.434 260 D N 3.925 124.109 120.400 -0.361 0.000 2.386 260 D HA 0.319 4.959 4.640 -0.000 0.000 0.247 260 D C 0.283 176.507 176.300 -0.127 0.000 1.336 260 D CA -0.353 53.483 54.000 -0.274 0.000 0.976 260 D CB 1.136 41.849 40.800 -0.147 0.000 1.257 260 D HN 0.269 nan 8.370 nan 0.000 0.570 261 F N 1.675 121.569 119.950 -0.094 0.000 2.216 261 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 261 F C 2.694 178.470 175.800 -0.039 0.000 1.085 261 F CA 1.287 59.246 58.000 -0.068 0.000 1.326 261 F CB -0.980 37.995 39.000 -0.042 0.000 1.027 261 F HN 0.428 nan 8.300 nan 0.000 0.497 262 S N -0.531 115.249 115.700 0.132 0.000 2.447 262 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 262 S C 1.960 176.589 174.600 0.047 0.000 1.006 262 S CA 1.031 59.276 58.200 0.074 0.000 0.957 262 S CB -0.481 62.745 63.200 0.043 0.000 0.773 262 S HN 0.455 nan 8.310 nan 0.000 0.507 263 K N 0.636 121.056 120.400 0.033 0.000 2.314 263 K HA 0.189 4.509 4.320 -0.000 0.000 0.198 263 K C 1.747 178.366 176.600 0.032 0.000 1.045 263 K CA 0.474 56.772 56.287 0.018 0.000 0.988 263 K CB -0.118 32.379 32.500 -0.006 0.000 0.783 263 K HN 0.252 nan 8.250 nan 0.000 0.484 264 V N 2.660 122.607 119.914 0.056 0.000 2.250 264 V HA -0.215 3.904 4.120 -0.000 0.000 0.250 264 V C -1.054 175.075 176.094 0.058 0.000 1.060 264 V CA 2.152 64.493 62.300 0.069 0.000 1.030 264 V CB -1.025 30.862 31.823 0.107 0.000 0.643 264 V HN 0.387 nan 8.190 nan 0.000 0.445 265 P HA -0.085 nan 4.420 nan 0.000 0.237 265 P C 1.030 178.348 177.300 0.030 0.000 1.178 265 P CA 1.110 64.233 63.100 0.039 0.000 0.766 265 P CB -0.061 31.659 31.700 0.033 0.000 0.876 266 K N -0.686 119.730 120.400 0.026 0.000 2.379 266 K HA 0.162 4.482 4.320 -0.000 0.000 0.194 266 K C 1.046 177.654 176.600 0.014 0.000 1.031 266 K CA -0.060 56.237 56.287 0.017 0.000 1.037 266 K CB 0.005 32.513 32.500 0.013 0.000 0.824 266 K HN 0.207 nan 8.250 nan 0.000 0.516 267 L N 2.043 123.278 121.223 0.019 0.000 2.467 267 L HA 0.052 4.392 4.340 -0.000 0.000 0.270 267 L C 0.363 177.237 176.870 0.006 0.000 1.205 267 L CA -0.055 54.793 54.840 0.012 0.000 0.828 267 L CB 0.130 42.203 42.059 0.022 0.000 1.101 267 L HN -0.016 nan 8.230 nan 0.000 0.479 268 K N 0.326 120.721 120.400 -0.009 0.000 2.202 268 K HA 0.150 4.470 4.320 -0.000 0.000 0.264 268 K C 0.100 176.683 176.600 -0.028 0.000 1.010 268 K CA -0.310 55.965 56.287 -0.020 0.000 0.940 268 K CB 0.681 33.160 32.500 -0.034 0.000 0.983 268 K HN 0.640 nan 8.250 nan 0.000 0.475 269 T N -0.760 113.781 114.554 -0.022 0.000 2.992 269 T HA 0.128 4.478 4.350 -0.000 0.000 0.299 269 T C 1.122 175.776 174.700 -0.076 0.000 1.027 269 T CA -0.881 61.211 62.100 -0.015 0.000 1.001 269 T CB -0.053 68.827 68.868 0.020 0.000 1.005 269 T HN 0.368 nan 8.240 nan 0.000 0.599 270 V N -0.104 119.688 119.914 -0.203 0.000 2.970 270 V HA 0.105 4.225 4.120 -0.000 0.000 0.260 270 V C 1.422 177.206 176.094 -0.515 0.000 1.100 270 V CA 0.746 62.803 62.300 -0.405 0.000 1.122 270 V CB -1.403 30.061 31.823 -0.597 0.000 0.721 270 V HN 0.718 nan 8.190 nan 0.000 0.483 271 F N 0.504 120.426 119.950 -0.046 0.000 2.717 271 F HA 0.429 4.955 4.527 -0.000 0.000 0.295 271 F C 1.226 177.007 175.800 -0.030 0.000 1.117 271 F CA 0.037 58.002 58.000 -0.059 0.000 1.361 271 F CB 0.302 39.257 39.000 -0.076 0.000 1.112 271 F HN 0.256 nan 8.300 nan 0.000 0.594 272 Q N 0.422 120.287 119.800 0.108 0.000 2.296 272 Q HA 0.164 4.504 4.340 -0.000 0.000 0.254 272 Q C 0.479 176.497 176.000 0.030 0.000 0.936 272 Q CA -0.319 55.524 55.803 0.067 0.000 0.834 272 Q CB 1.763 30.542 28.738 0.067 0.000 1.340 272 Q HN 0.122 nan 8.270 nan 0.000 0.428 273 K N 2.183 122.593 120.400 0.018 0.000 2.026 273 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 273 K C -0.191 176.414 176.600 0.008 0.000 1.048 273 K CA 1.215 57.506 56.287 0.006 0.000 0.929 273 K CB 0.447 32.950 32.500 0.004 0.000 0.713 273 K HN 0.496 nan 8.250 nan 0.000 0.439 274 E N 1.071 121.278 120.200 0.012 0.000 2.134 274 E HA 0.100 4.450 4.350 -0.000 0.000 0.278 274 E C -0.832 175.775 176.600 0.011 0.000 0.959 274 E CA -0.266 56.139 56.400 0.010 0.000 0.783 274 E CB 1.290 30.995 29.700 0.008 0.000 1.095 274 E HN 0.315 nan 8.360 nan 0.000 0.399 275 N N 0.751 119.456 118.700 0.009 0.000 2.747 275 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 275 N C 0.329 175.845 175.510 0.011 0.000 1.107 275 N CA 0.592 53.647 53.050 0.008 0.000 0.707 275 N CB -0.747 37.743 38.487 0.004 0.000 1.054 275 N HN 0.611 nan 8.380 nan 0.000 0.555 276 G N -0.714 108.096 108.800 0.018 0.000 2.580 276 G HA2 0.483 4.443 3.960 -0.000 0.000 0.278 276 G HA3 0.483 4.443 3.960 -0.000 0.000 0.278 276 G C 0.945 175.863 174.900 0.030 0.000 1.212 276 G CA 0.414 45.531 45.100 0.028 0.000 0.939 276 G HN 0.294 nan 8.290 nan 0.000 0.513 277 T N -4.186 110.393 114.554 0.042 0.000 3.074 277 T HA 0.167 4.517 4.350 -0.000 0.000 0.258 277 T C 0.329 175.077 174.700 0.081 0.000 0.891 277 T CA 0.029 62.157 62.100 0.046 0.000 0.867 277 T CB 0.069 68.951 68.868 0.023 0.000 1.261 277 T HN 0.319 nan 8.240 nan 0.000 0.537 278 V N 3.927 123.910 119.914 0.115 0.000 2.465 278 V HA 0.662 4.782 4.120 -0.000 0.000 0.279 278 V C 0.659 176.885 176.094 0.221 0.000 1.045 278 V CA 0.005 62.428 62.300 0.205 0.000 0.938 278 V CB 0.938 32.906 31.823 0.243 0.000 0.986 278 V HN 0.785 nan 8.190 nan 0.000 0.467 279 T N 1.616 116.298 114.554 0.214 0.000 2.888 279 T HA 0.685 5.035 4.350 -0.000 0.000 0.288 279 T C 1.059 175.859 174.700 0.167 0.000 1.063 279 T CA -0.027 62.150 62.100 0.128 0.000 1.010 279 T CB 1.960 70.884 68.868 0.094 0.000 1.214 279 T HN 0.618 nan 8.240 nan 0.000 0.533 280 A N 0.441 123.311 122.820 0.083 0.000 1.933 280 A HA 0.238 4.558 4.320 -0.000 0.000 0.218 280 A C 2.512 180.193 177.584 0.162 0.000 1.175 280 A CA 2.049 54.147 52.037 0.103 0.000 0.628 280 A CB -1.509 17.516 19.000 0.042 0.000 0.814 280 A HN 1.300 nan 8.150 nan 0.000 0.444 281 A N 1.039 123.956 122.820 0.161 0.000 1.929 281 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 281 A C 1.703 179.464 177.584 0.295 0.000 1.176 281 A CA 1.754 53.922 52.037 0.219 0.000 0.628 281 A CB -0.584 18.509 19.000 0.156 0.000 0.816 281 A HN 0.760 nan 8.150 nan 0.000 0.444 282 N N -0.330 118.524 118.700 0.258 0.000 2.336 282 N HA 0.349 5.089 4.740 -0.000 0.000 0.189 282 N C 0.328 176.017 175.510 0.298 0.000 1.113 282 N CA 0.647 53.864 53.050 0.278 0.000 0.858 282 N CB -0.163 38.467 38.487 0.240 0.000 0.970 282 N HN 0.370 nan 8.380 nan 0.000 0.471 283 A N 0.346 123.353 122.820 0.312 0.000 2.279 283 A HA 0.632 4.952 4.320 -0.000 0.000 0.303 283 A C 0.475 178.104 177.584 0.075 0.000 1.108 283 A CA -0.453 51.749 52.037 0.275 0.000 0.830 283 A CB 0.325 19.609 19.000 0.473 0.000 1.106 283 A HN 0.428 nan 8.150 nan 0.000 0.493 284 S N 0.297 115.909 115.700 -0.147 0.000 2.580 284 S HA 0.432 4.902 4.470 -0.000 0.000 0.266 284 S C 0.511 175.117 174.600 0.010 0.000 1.354 284 S CA 0.272 58.421 58.200 -0.085 0.000 1.008 284 S CB 0.177 63.287 63.200 -0.150 0.000 0.898 284 S HN 1.335 nan 8.310 nan 0.000 0.555 285 T N -0.808 113.775 114.554 0.047 0.000 2.937 285 T HA 0.620 4.970 4.350 -0.000 0.000 0.283 285 T C -0.086 174.626 174.700 0.020 0.000 1.012 285 T CA -1.186 60.945 62.100 0.051 0.000 0.997 285 T CB 0.219 69.133 68.868 0.077 0.000 1.136 285 T HN 0.579 nan 8.240 nan 0.000 0.551 286 L N 1.799 122.998 121.223 -0.041 0.000 2.292 286 L HA 0.583 4.922 4.340 -0.000 0.000 0.284 286 L C -0.251 176.648 176.870 0.050 0.000 1.065 286 L CA -0.707 54.073 54.840 -0.100 0.000 0.806 286 L CB 0.389 42.198 42.059 -0.417 0.000 1.175 286 L HN 0.732 nan 8.230 nan 0.000 0.431 287 N N 0.798 119.538 118.700 0.066 0.000 2.934 287 N HA 0.483 5.223 4.740 -0.000 0.000 0.253 287 N C -1.847 173.709 175.510 0.078 0.000 1.466 287 N CA -0.901 52.208 53.050 0.099 0.000 0.858 287 N CB 1.639 40.170 38.487 0.074 0.000 1.459 287 N HN 0.405 nan 8.380 nan 0.000 0.532 288 D N -0.422 120.017 120.400 0.065 0.000 2.362 288 D HA 0.749 5.389 4.640 -0.000 0.000 0.247 288 D C -0.193 176.126 176.300 0.032 0.000 1.050 288 D CA -0.236 53.789 54.000 0.042 0.000 0.839 288 D CB 1.808 42.628 40.800 0.032 0.000 1.283 288 D HN 0.664 nan 8.370 nan 0.000 0.477 289 G N -0.577 108.239 108.800 0.027 0.000 2.328 289 G HA2 0.640 4.600 3.960 -0.000 0.000 0.295 289 G HA3 0.640 4.600 3.960 -0.000 0.000 0.295 289 G C -1.973 172.944 174.900 0.029 0.000 1.413 289 G CA -0.307 44.811 45.100 0.030 0.000 0.817 289 G HN 0.610 nan 8.290 nan 0.000 0.546 290 A N -1.179 121.662 122.820 0.035 0.000 2.572 290 A HA 1.105 5.425 4.320 -0.000 0.000 0.295 290 A C -0.372 177.240 177.584 0.046 0.000 1.072 290 A CA 0.245 52.304 52.037 0.036 0.000 0.691 290 A CB 1.536 20.554 19.000 0.030 0.000 1.291 290 A HN 2.572 nan 8.150 nan 0.000 0.404 291 A N -0.084 122.765 122.820 0.048 0.000 2.515 291 A HA 1.020 5.340 4.320 -0.000 0.000 0.298 291 A C -0.494 177.121 177.584 0.052 0.000 1.059 291 A CA -0.006 52.066 52.037 0.058 0.000 0.698 291 A CB 1.507 20.548 19.000 0.069 0.000 1.289 291 A HN 2.642 nan 8.150 nan 0.000 0.404 292 A N 0.767 123.620 122.820 0.054 0.000 2.520 292 A HA 0.751 5.071 4.320 -0.000 0.000 0.298 292 A C -1.851 175.759 177.584 0.043 0.000 1.051 292 A CA -0.351 51.711 52.037 0.042 0.000 0.690 292 A CB 1.021 20.042 19.000 0.035 0.000 1.281 292 A HN 0.969 nan 8.150 nan 0.000 0.402 293 L N 1.161 122.400 121.223 0.027 0.000 2.362 293 L HA 0.631 4.971 4.340 -0.000 0.000 0.271 293 L C -0.302 176.569 176.870 0.001 0.000 1.002 293 L CA -0.621 54.228 54.840 0.016 0.000 0.818 293 L CB 2.058 44.121 42.059 0.006 0.000 1.298 293 L HN 0.447 nan 8.230 nan 0.000 0.420 294 V N 4.031 123.944 119.914 -0.003 0.000 2.383 294 V HA 0.450 4.570 4.120 -0.000 0.000 0.275 294 V C -0.035 176.046 176.094 -0.022 0.000 1.036 294 V CA -0.452 61.840 62.300 -0.014 0.000 0.889 294 V CB 1.128 32.947 31.823 -0.008 0.000 0.985 294 V HN 0.468 nan 8.190 nan 0.000 0.459 295 L N 6.109 127.314 121.223 -0.031 0.000 2.334 295 L HA 0.738 5.078 4.340 -0.000 0.000 0.276 295 L C -0.262 176.591 176.870 -0.030 0.000 1.014 295 L CA -0.392 54.430 54.840 -0.030 0.000 0.815 295 L CB 1.811 43.847 42.059 -0.037 0.000 1.268 295 L HN 0.501 nan 8.230 nan 0.000 0.428 296 M N 0.828 120.416 119.600 -0.021 0.000 2.575 296 M HA 0.386 4.866 4.480 -0.000 0.000 0.284 296 M C -0.211 176.082 176.300 -0.012 0.000 1.253 296 M CA -0.716 54.573 55.300 -0.018 0.000 0.861 296 M CB 2.885 35.475 32.600 -0.016 0.000 1.733 296 M HN 0.694 nan 8.290 nan 0.000 0.462 297 T N -0.861 113.687 114.554 -0.010 0.000 2.860 297 T HA 0.417 4.767 4.350 -0.000 0.000 0.299 297 T C 1.111 175.807 174.700 -0.007 0.000 1.045 297 T CA -0.082 62.014 62.100 -0.006 0.000 1.071 297 T CB 1.073 69.937 68.868 -0.006 0.000 0.985 297 T HN 0.729 nan 8.240 nan 0.000 0.537 298 A N 1.321 124.137 122.820 -0.006 0.000 1.940 298 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 298 A C 2.053 179.632 177.584 -0.008 0.000 1.176 298 A CA 1.786 53.818 52.037 -0.008 0.000 0.631 298 A CB -0.989 18.006 19.000 -0.008 0.000 0.814 298 A HN 0.910 nan 8.150 nan 0.000 0.446 299 D N -0.047 120.349 120.400 -0.007 0.000 2.117 299 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 299 D C 2.247 178.543 176.300 -0.006 0.000 0.987 299 D CA 1.539 55.535 54.000 -0.006 0.000 0.829 299 D CB -0.430 40.368 40.800 -0.004 0.000 0.961 299 D HN 0.433 nan 8.370 nan 0.000 0.460 300 A N 0.930 123.746 122.820 -0.007 0.000 1.933 300 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 300 A C 2.303 179.882 177.584 -0.008 0.000 1.175 300 A CA 2.093 54.126 52.037 -0.007 0.000 0.628 300 A CB -0.634 18.361 19.000 -0.008 0.000 0.814 300 A HN 0.232 nan 8.150 nan 0.000 0.444 301 A N -0.278 122.536 122.820 -0.010 0.000 1.933 301 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 301 A C 2.130 179.708 177.584 -0.010 0.000 1.175 301 A CA 1.952 53.983 52.037 -0.011 0.000 0.628 301 A CB -0.430 18.562 19.000 -0.013 0.000 0.814 301 A HN 0.548 nan 8.150 nan 0.000 0.444 302 K N -0.417 119.978 120.400 -0.009 0.000 2.002 302 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 302 K C 2.360 178.956 176.600 -0.007 0.000 1.048 302 K CA 1.544 57.826 56.287 -0.008 0.000 0.930 302 K CB -0.240 32.255 32.500 -0.008 0.000 0.714 302 K HN 0.423 nan 8.250 nan 0.000 0.438 303 R N 0.550 121.046 120.500 -0.006 0.000 2.117 303 R HA -0.125 4.215 4.340 -0.000 0.000 0.243 303 R C 1.721 178.018 176.300 -0.005 0.000 1.143 303 R CA 1.567 57.664 56.100 -0.005 0.000 0.968 303 R CB -0.135 30.163 30.300 -0.004 0.000 0.863 303 R HN 0.251 nan 8.270 nan 0.000 0.444 304 L N 0.820 122.040 121.223 -0.005 0.000 2.628 304 L HA 0.136 4.476 4.340 -0.000 0.000 0.229 304 L C -0.225 176.642 176.870 -0.005 0.000 1.137 304 L CA -0.200 54.637 54.840 -0.005 0.000 0.909 304 L CB 0.122 42.178 42.059 -0.005 0.000 1.137 304 L HN 0.263 nan 8.230 nan 0.000 0.470 305 N N 0.085 118.782 118.700 -0.006 0.000 2.740 305 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 305 N C -0.641 174.865 175.510 -0.007 0.000 1.062 305 N CA 0.405 53.451 53.050 -0.006 0.000 0.704 305 N CB -1.519 36.965 38.487 -0.005 0.000 0.968 305 N HN 0.033 nan 8.380 nan 0.000 0.547 306 V N 0.666 120.575 119.914 -0.009 0.000 2.435 306 V HA 0.318 4.438 4.120 -0.000 0.000 0.290 306 V C 0.765 176.851 176.094 -0.013 0.000 1.030 306 V CA -0.405 61.889 62.300 -0.010 0.000 0.881 306 V CB 2.057 33.874 31.823 -0.010 0.000 0.983 306 V HN 0.164 nan 8.190 nan 0.000 0.445 307 T N 7.532 122.077 114.554 -0.014 0.000 2.747 307 T HA 0.344 4.694 4.350 -0.000 0.000 0.301 307 T C -2.125 172.560 174.700 -0.024 0.000 0.952 307 T CA -0.726 61.363 62.100 -0.019 0.000 0.983 307 T CB 0.802 69.659 68.868 -0.018 0.000 0.930 307 T HN 0.550 nan 8.240 nan 0.000 0.494 308 P HA 0.304 nan 4.420 nan 0.000 0.276 308 P C 0.602 177.871 177.300 -0.051 0.000 1.244 308 P CA -0.582 62.495 63.100 -0.037 0.000 0.801 308 P CB 1.290 32.969 31.700 -0.035 0.000 1.006 309 L N 0.232 121.414 121.223 -0.068 0.000 2.127 309 L HA 0.188 4.528 4.340 -0.000 0.000 0.203 309 L C 1.269 178.079 176.870 -0.100 0.000 1.080 309 L CA 1.206 55.988 54.840 -0.096 0.000 0.768 309 L CB -0.372 41.597 42.059 -0.150 0.000 0.924 309 L HN 0.500 nan 8.230 nan 0.000 0.444 310 A N -0.743 122.025 122.820 -0.087 0.000 2.610 310 A HA 0.625 4.944 4.320 -0.000 0.000 0.291 310 A C -1.154 176.401 177.584 -0.050 0.000 1.086 310 A CA -0.588 51.402 52.037 -0.079 0.000 0.677 310 A CB 1.388 20.334 19.000 -0.090 0.000 1.278 310 A HN 0.041 nan 8.150 nan 0.000 0.414 311 R N 0.740 121.217 120.500 -0.039 0.000 2.460 311 R HA 0.656 4.996 4.340 -0.000 0.000 0.303 311 R C -1.248 175.065 176.300 0.020 0.000 0.968 311 R CA -0.627 55.468 56.100 -0.010 0.000 0.889 311 R CB 0.796 31.089 30.300 -0.011 0.000 1.123 311 R HN 0.661 nan 8.270 nan 0.000 0.455 312 I N 5.530 126.128 120.570 0.047 0.000 2.363 312 I HA 0.019 4.189 4.170 -0.000 0.000 0.292 312 I C 1.075 177.249 176.117 0.094 0.000 1.075 312 I CA -0.299 61.059 61.300 0.098 0.000 1.333 312 I CB 1.479 39.569 38.000 0.149 0.000 1.415 312 I HN 0.562 nan 8.210 nan 0.000 0.502 313 V N 6.127 126.090 119.914 0.082 0.000 2.331 313 V HA 0.189 4.309 4.120 -0.000 0.000 0.242 313 V C 0.857 176.923 176.094 -0.047 0.000 1.034 313 V CA 1.235 63.558 62.300 0.038 0.000 1.027 313 V CB -0.264 31.601 31.823 0.071 0.000 0.667 313 V HN 0.867 nan 8.190 nan 0.000 0.457 314 A N -0.303 122.483 122.820 -0.057 0.000 2.608 314 A HA 0.766 5.086 4.320 -0.000 0.000 0.292 314 A C -1.552 175.964 177.584 -0.114 0.000 1.066 314 A CA -0.499 51.386 52.037 -0.254 0.000 0.676 314 A CB 1.328 20.216 19.000 -0.186 0.000 1.277 314 A HN 0.443 nan 8.150 nan 0.000 0.413 315 F N -2.120 117.833 119.950 0.005 0.000 2.686 315 F HA 0.964 5.491 4.527 -0.000 0.000 0.311 315 F C -0.247 175.565 175.800 0.019 0.000 1.128 315 F CA -0.697 57.311 58.000 0.014 0.000 0.946 315 F CB 1.328 40.341 39.000 0.021 0.000 1.336 315 F HN 1.546 nan 8.300 nan 0.000 0.457 316 A N 0.275 123.255 122.820 0.266 0.000 2.612 316 A HA 0.655 4.975 4.320 -0.000 0.000 0.293 316 A C -2.255 175.424 177.584 0.160 0.000 1.075 316 A CA -0.809 51.330 52.037 0.170 0.000 0.680 316 A CB 1.671 20.724 19.000 0.089 0.000 1.279 316 A HN 0.764 nan 8.150 nan 0.000 0.411 317 D N 0.398 120.874 120.400 0.127 0.000 2.350 317 D HA 0.649 5.289 4.640 -0.000 0.000 0.245 317 D C -0.283 176.073 176.300 0.092 0.000 1.036 317 D CA 0.094 54.156 54.000 0.104 0.000 0.848 317 D CB 2.233 43.085 40.800 0.086 0.000 1.307 317 D HN 0.852 nan 8.370 nan 0.000 0.469 318 A N 0.661 123.542 122.820 0.101 0.000 2.423 318 A HA 0.876 5.196 4.320 -0.000 0.000 0.304 318 A C -1.252 176.385 177.584 0.089 0.000 1.104 318 A CA -0.585 51.512 52.037 0.100 0.000 0.757 318 A CB 1.983 21.080 19.000 0.162 0.000 1.313 318 A HN 0.593 nan 8.150 nan 0.000 0.423 319 A N 0.125 122.978 122.820 0.056 0.000 2.515 319 A HA 0.839 5.159 4.320 -0.000 0.000 0.298 319 A C -0.336 177.257 177.584 0.015 0.000 1.059 319 A CA 0.059 52.125 52.037 0.049 0.000 0.698 319 A CB 1.146 20.162 19.000 0.027 0.000 1.289 319 A HN 2.341 nan 8.150 nan 0.000 0.404 320 V N -1.827 118.107 119.914 0.034 0.000 3.087 320 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 320 V C -0.379 175.717 176.094 0.002 0.000 1.333 320 V CA -1.071 61.232 62.300 0.005 0.000 1.054 320 V CB 0.888 32.739 31.823 0.047 0.000 1.123 320 V HN 0.782 nan 8.190 nan 0.000 0.473 321 E N 1.558 121.753 120.200 -0.008 0.000 2.465 321 E HA 0.125 4.475 4.350 -0.000 0.000 0.260 321 E C -1.845 174.771 176.600 0.026 0.000 0.980 321 E CA -1.118 55.271 56.400 -0.019 0.000 0.927 321 E CB 1.076 30.766 29.700 -0.017 0.000 0.934 321 E HN 0.483 nan 8.360 nan 0.000 0.459 322 P HA -0.191 nan 4.420 nan 0.000 0.216 322 P C 1.498 178.919 177.300 0.202 0.000 1.154 322 P CA 1.065 64.240 63.100 0.124 0.000 0.865 322 P CB 0.111 31.894 31.700 0.137 0.000 0.789 323 I N -0.846 119.795 120.570 0.118 0.000 2.567 323 I HA -0.169 4.001 4.170 -0.000 0.000 0.257 323 I C 0.485 176.576 176.117 -0.044 0.000 1.184 323 I CA 1.508 62.852 61.300 0.073 0.000 1.451 323 I CB -0.070 37.945 38.000 0.026 0.000 1.089 323 I HN -0.129 nan 8.210 nan 0.000 0.441 324 D N 0.452 120.842 120.400 -0.018 0.000 2.395 324 D HA -0.018 4.622 4.640 -0.000 0.000 0.226 324 D C 1.654 177.913 176.300 -0.069 0.000 1.146 324 D CA 0.020 53.971 54.000 -0.083 0.000 0.830 324 D CB -0.087 40.704 40.800 -0.014 0.000 0.958 324 D HN 0.434 nan 8.370 nan 0.000 0.501 325 F N 1.038 121.010 119.950 0.036 0.000 2.184 325 F HA -0.072 4.455 4.527 -0.000 0.000 0.301 325 F C -1.075 174.756 175.800 0.051 0.000 1.076 325 F CA 0.571 58.603 58.000 0.052 0.000 1.295 325 F CB -2.083 36.953 39.000 0.060 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 1.783 179.045 177.300 -0.063 0.000 1.146 326 P CA 2.227 65.205 63.100 -0.203 0.000 0.813 326 P CB -0.359 31.125 31.700 -0.360 0.000 0.778 327 I N -5.478 115.059 120.570 -0.056 0.000 3.603 327 I HA 0.238 4.408 4.170 -0.000 0.000 0.297 327 I C 1.907 178.034 176.117 0.017 0.000 1.269 327 I CA 0.437 61.708 61.300 -0.049 0.000 1.361 327 I CB -0.680 37.296 38.000 -0.040 0.000 1.063 327 I HN -0.243 nan 8.210 nan 0.000 0.448 328 A N 2.516 125.419 122.820 0.138 0.000 1.948 328 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 328 A C 0.162 177.835 177.584 0.149 0.000 1.177 328 A CA 1.797 53.967 52.037 0.220 0.000 0.636 328 A CB -1.946 17.178 19.000 0.208 0.000 0.815 328 A HN 0.416 nan 8.150 nan 0.000 0.449 329 P HA -0.074 nan 4.420 nan 0.000 0.220 329 P C 1.513 178.827 177.300 0.023 0.000 1.148 329 P CA 0.911 64.057 63.100 0.076 0.000 0.803 329 P CB -0.096 31.649 31.700 0.075 0.000 0.782 330 V N -1.433 118.414 119.914 -0.111 0.000 2.295 330 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 330 V C 2.078 178.045 176.094 -0.212 0.000 1.049 330 V CA 1.910 64.063 62.300 -0.246 0.000 1.024 330 V CB -1.391 30.130 31.823 -0.503 0.000 0.648 330 V HN 0.056 nan 8.190 nan 0.000 0.447 331 Y N 0.576 120.904 120.300 0.046 0.000 2.220 331 Y HA -0.019 4.531 4.550 -0.000 0.000 0.291 331 Y C 2.535 178.468 175.900 0.055 0.000 1.129 331 Y CA 0.963 59.088 58.100 0.043 0.000 1.161 331 Y CB -1.235 37.243 38.460 0.031 0.000 0.997 331 Y HN 0.165 nan 8.280 nan 0.000 0.522 332 A N 0.314 123.251 122.820 0.196 0.000 1.908 332 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 332 A C 2.480 180.140 177.584 0.127 0.000 1.181 332 A CA 2.044 54.169 52.037 0.148 0.000 0.627 332 A CB -1.278 17.805 19.000 0.137 0.000 0.818 332 A HN 0.403 nan 8.150 nan 0.000 0.445 333 A N -0.624 122.276 122.820 0.133 0.000 1.902 333 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 333 A C 2.448 180.109 177.584 0.129 0.000 1.181 333 A CA 2.110 54.242 52.037 0.158 0.000 0.623 333 A CB -0.901 18.266 19.000 0.279 0.000 0.818 333 A HN 0.459 nan 8.150 nan 0.000 0.443 334 S N -0.439 115.332 115.700 0.117 0.000 2.382 334 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 334 S C 1.999 176.645 174.600 0.078 0.000 1.027 334 S CA 1.739 59.999 58.200 0.099 0.000 0.991 334 S CB -0.419 62.841 63.200 0.099 0.000 0.823 334 S HN 0.572 nan 8.310 nan 0.000 0.469 335 M N 0.640 120.292 119.600 0.087 0.000 2.080 335 M HA -0.116 4.364 4.480 -0.000 0.000 0.260 335 M C 2.126 178.439 176.300 0.021 0.000 1.068 335 M CA 1.326 56.660 55.300 0.056 0.000 1.109 335 M CB -0.658 31.983 32.600 0.067 0.000 1.342 335 M HN 0.160 nan 8.290 nan 0.000 0.405 336 V N 0.580 120.507 119.914 0.022 0.000 2.358 336 V HA -0.239 3.880 4.120 -0.000 0.000 0.246 336 V C 2.265 178.330 176.094 -0.049 0.000 1.047 336 V CA 1.555 63.844 62.300 -0.019 0.000 1.035 336 V CB -0.644 31.175 31.823 -0.006 0.000 0.658 336 V HN 0.453 nan 8.190 nan 0.000 0.452 337 L N -0.105 121.099 121.223 -0.032 0.000 2.046 337 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 337 L C 2.601 179.442 176.870 -0.048 0.000 1.077 337 L CA 2.032 56.840 54.840 -0.054 0.000 0.747 337 L CB -0.625 41.430 42.059 -0.007 0.000 0.896 337 L HN 0.309 nan 8.230 nan 0.000 0.432 338 K N 0.155 120.544 120.400 -0.018 0.000 2.057 338 K HA -0.248 4.072 4.320 -0.000 0.000 0.206 338 K C 1.844 178.423 176.600 -0.034 0.000 1.050 338 K CA 1.877 58.154 56.287 -0.017 0.000 0.935 338 K CB -0.087 32.415 32.500 0.003 0.000 0.715 338 K HN 0.168 nan 8.250 nan 0.000 0.439 339 D N 0.033 120.408 120.400 -0.042 0.000 2.123 339 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 339 D C 1.614 177.871 176.300 -0.070 0.000 0.992 339 D CA 1.346 55.311 54.000 -0.057 0.000 0.833 339 D CB 0.138 40.894 40.800 -0.073 0.000 0.954 339 D HN 0.088 nan 8.370 nan 0.000 0.455 340 V N -0.794 119.067 119.914 -0.087 0.000 3.174 340 V HA 0.254 4.374 4.120 -0.000 0.000 0.254 340 V C 1.604 177.638 176.094 -0.099 0.000 1.120 340 V CA 0.701 62.939 62.300 -0.103 0.000 1.114 340 V CB -0.135 31.600 31.823 -0.146 0.000 0.756 340 V HN 0.491 nan 8.190 nan 0.000 0.467 341 G N 1.012 109.760 108.800 -0.086 0.000 2.212 341 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.255 341 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.255 341 G C -0.231 174.612 174.900 -0.094 0.000 1.062 341 G CA 0.134 45.191 45.100 -0.072 0.000 0.815 341 G HN 0.397 nan 8.290 nan 0.000 0.497 342 L N -0.997 120.150 121.223 -0.127 0.000 2.330 342 L HA 0.636 4.976 4.340 -0.000 0.000 0.271 342 L C 0.705 177.525 176.870 -0.083 0.000 1.013 342 L CA -1.060 53.688 54.840 -0.154 0.000 0.816 342 L CB 1.689 43.569 42.059 -0.298 0.000 1.287 342 L HN 0.068 nan 8.230 nan 0.000 0.435 343 K N 0.466 120.835 120.400 -0.052 0.000 2.095 343 K HA 0.195 4.515 4.320 -0.000 0.000 0.252 343 K C 0.783 177.407 176.600 0.039 0.000 0.977 343 K CA -0.641 55.648 56.287 0.003 0.000 0.900 343 K CB 1.584 34.093 32.500 0.015 0.000 1.060 343 K HN 0.467 nan 8.250 nan 0.000 0.449 344 K N 0.616 121.086 120.400 0.117 0.000 2.160 344 K HA -0.241 4.079 4.320 -0.000 0.000 0.206 344 K C 0.816 177.561 176.600 0.243 0.000 1.047 344 K CA 1.798 58.248 56.287 0.271 0.000 0.930 344 K CB -0.007 32.669 32.500 0.292 0.000 0.720 344 K HN 0.408 nan 8.250 nan 0.000 0.450 345 E N 1.412 121.694 120.200 0.138 0.000 2.209 345 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 345 E C 1.320 177.975 176.600 0.092 0.000 0.993 345 E CA 1.415 57.882 56.400 0.113 0.000 0.819 345 E CB -0.133 29.609 29.700 0.070 0.000 0.745 345 E HN 0.418 nan 8.360 nan 0.000 0.477 346 D N -0.135 120.297 120.400 0.053 0.000 2.363 346 D HA -0.050 4.590 4.640 -0.000 0.000 0.220 346 D C 0.118 176.445 176.300 0.045 0.000 0.994 346 D CA 0.388 54.410 54.000 0.037 0.000 0.890 346 D CB 0.195 40.974 40.800 -0.036 0.000 0.906 346 D HN 0.136 nan 8.370 nan 0.000 0.530 347 I N 1.233 121.803 120.570 0.001 0.000 2.352 347 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 347 I C 1.411 177.524 176.117 -0.007 0.000 1.036 347 I CA -0.497 60.732 61.300 -0.119 0.000 1.336 347 I CB 0.983 38.663 38.000 -0.535 0.000 1.407 347 I HN -0.188 nan 8.210 nan 0.000 0.497 348 A N 7.860 130.676 122.820 -0.007 0.000 1.903 348 A HA 0.129 4.449 4.320 -0.000 0.000 0.213 348 A C 0.884 178.497 177.584 0.048 0.000 1.185 348 A CA 0.804 52.860 52.037 0.031 0.000 0.628 348 A CB 0.144 19.149 19.000 0.008 0.000 0.830 348 A HN 0.768 nan 8.150 nan 0.000 0.446 349 M N -3.379 116.210 119.600 -0.018 0.000 2.433 349 M HA 0.653 5.133 4.480 -0.000 0.000 0.290 349 M C -2.330 173.960 176.300 -0.017 0.000 1.173 349 M CA -0.654 54.683 55.300 0.062 0.000 0.905 349 M CB 1.461 34.101 32.600 0.067 0.000 1.692 349 M HN 0.100 nan 8.290 nan 0.000 0.462 350 W N 1.281 122.615 121.300 0.057 0.000 2.573 350 W HA 0.548 5.208 4.660 -0.001 0.000 0.326 350 W C -0.444 176.118 176.519 0.072 0.000 1.049 350 W CA -0.014 57.366 57.345 0.058 0.000 1.220 350 W CB 1.511 30.998 29.460 0.046 0.000 1.373 350 W HN 0.504 nan 8.180 nan 0.000 0.507 351 E N 2.912 123.280 120.200 0.280 0.000 2.183 351 E HA 0.290 4.640 4.350 -0.000 0.000 0.250 351 E C -1.169 175.550 176.600 0.199 0.000 0.901 351 E CA -0.589 55.938 56.400 0.212 0.000 0.741 351 E CB 1.720 31.521 29.700 0.168 0.000 1.182 351 E HN 0.156 nan 8.360 nan 0.000 0.425 352 V N 3.646 123.670 119.914 0.183 0.000 2.311 352 V HA 0.113 4.233 4.120 -0.000 0.000 0.275 352 V C 0.443 176.577 176.094 0.068 0.000 1.022 352 V CA -0.989 61.387 62.300 0.127 0.000 0.830 352 V CB 0.855 32.730 31.823 0.087 0.000 1.012 352 V HN 0.485 nan 8.190 nan 0.000 0.452 353 N N 3.861 122.588 118.700 0.045 0.000 2.357 353 N HA -0.075 4.665 4.740 -0.000 0.000 0.257 353 N C 0.562 176.035 175.510 -0.061 0.000 1.250 353 N CA 0.499 53.535 53.050 -0.023 0.000 0.862 353 N CB 0.489 38.943 38.487 -0.055 0.000 1.066 353 N HN 0.684 nan 8.380 nan 0.000 0.468 354 E N 2.897 123.041 120.200 -0.094 0.000 2.515 354 E HA 0.095 4.445 4.350 -0.000 0.000 0.315 354 E C 0.795 177.277 176.600 -0.196 0.000 1.523 354 E CA -0.318 56.034 56.400 -0.079 0.000 1.704 354 E CB -0.112 29.599 29.700 0.017 0.000 1.395 354 E HN 0.664 nan 8.360 nan 0.000 0.490 355 A N 1.432 124.123 122.820 -0.216 0.000 1.917 355 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 355 A C 0.466 177.673 177.584 -0.627 0.000 1.182 355 A CA 1.325 53.155 52.037 -0.345 0.000 0.633 355 A CB -0.035 18.943 19.000 -0.035 0.000 0.819 355 A HN 0.350 nan 8.150 nan 0.000 0.448 356 F N -3.442 116.533 119.950 0.043 0.000 2.613 356 F HA 0.400 4.926 4.527 -0.000 0.000 0.310 356 F C 1.343 177.133 175.800 -0.018 0.000 1.085 356 F CA -0.332 57.699 58.000 0.050 0.000 0.945 356 F CB 1.567 40.600 39.000 0.055 0.000 1.298 356 F HN -0.106 nan 8.300 nan 0.000 0.455 357 S N 1.222 117.032 115.700 0.184 0.000 2.387 357 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 357 S C 2.084 176.608 174.600 -0.127 0.000 1.035 357 S CA 1.194 59.395 58.200 0.001 0.000 1.014 357 S CB -0.245 63.073 63.200 0.195 0.000 0.836 357 S HN 0.647 nan 8.310 nan 0.000 0.466 358 L N 2.177 123.413 121.223 0.022 0.000 2.043 358 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 358 L C 2.121 178.941 176.870 -0.084 0.000 1.075 358 L CA 1.921 56.737 54.840 -0.040 0.000 0.752 358 L CB -1.169 40.863 42.059 -0.045 0.000 0.891 358 L HN 0.223 nan 8.230 nan 0.000 0.432 359 V N -0.285 119.619 119.914 -0.016 0.000 2.295 359 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 359 V C 2.772 178.793 176.094 -0.121 0.000 1.049 359 V CA 1.613 63.895 62.300 -0.030 0.000 1.024 359 V CB -0.501 31.381 31.823 0.099 0.000 0.648 359 V HN 0.336 nan 8.190 nan 0.000 0.447 360 V N -0.201 119.578 119.914 -0.225 0.000 2.295 360 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 360 V C 2.324 178.232 176.094 -0.311 0.000 1.049 360 V CA 1.933 64.041 62.300 -0.320 0.000 1.024 360 V CB -0.637 30.821 31.823 -0.608 0.000 0.648 360 V HN 0.429 nan 8.190 nan 0.000 0.447 361 L N 0.285 121.301 121.223 -0.345 0.000 2.042 361 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 361 L C 2.778 179.555 176.870 -0.155 0.000 1.076 361 L CA 1.664 56.376 54.840 -0.213 0.000 0.749 361 L CB -0.866 41.098 42.059 -0.158 0.000 0.893 361 L HN 0.368 nan 8.230 nan 0.000 0.432 362 A N -0.008 122.724 122.820 -0.148 0.000 1.908 362 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 362 A C 2.112 179.607 177.584 -0.149 0.000 1.181 362 A CA 1.981 53.938 52.037 -0.133 0.000 0.627 362 A CB -0.668 18.255 19.000 -0.128 0.000 0.818 362 A HN 0.497 nan 8.150 nan 0.000 0.445 363 N N -0.252 118.352 118.700 -0.160 0.000 2.106 363 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 363 N C 1.802 177.176 175.510 -0.227 0.000 1.029 363 N CA 1.583 54.523 53.050 -0.183 0.000 0.848 363 N CB -0.274 38.120 38.487 -0.155 0.000 1.007 363 N HN 0.511 nan 8.380 nan 0.000 0.423 364 I N 1.724 122.163 120.570 -0.219 0.000 2.151 364 I HA -0.304 3.865 4.170 -0.000 0.000 0.243 364 I C 2.641 178.652 176.117 -0.177 0.000 1.080 364 I CA 1.265 62.432 61.300 -0.221 0.000 1.339 364 I CB -0.218 37.688 38.000 -0.158 0.000 1.039 364 I HN 0.160 nan 8.210 nan 0.000 0.409 365 K N 1.000 121.316 120.400 -0.141 0.000 2.026 365 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 365 K C 2.218 178.749 176.600 -0.116 0.000 1.048 365 K CA 1.550 57.770 56.287 -0.111 0.000 0.929 365 K CB -0.037 32.407 32.500 -0.093 0.000 0.713 365 K HN 0.222 nan 8.250 nan 0.000 0.439 366 M N 0.489 120.007 119.600 -0.136 0.000 2.200 366 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 366 M C 1.992 178.207 176.300 -0.143 0.000 1.066 366 M CA 1.245 56.463 55.300 -0.136 0.000 1.127 366 M CB -0.007 32.490 32.600 -0.170 0.000 1.379 366 M HN 0.130 nan 8.290 nan 0.000 0.420 367 L N -0.193 120.920 121.223 -0.183 0.000 2.418 367 L HA 0.007 4.347 4.340 -0.000 0.000 0.218 367 L C 0.077 176.848 176.870 -0.164 0.000 1.125 367 L CA 0.168 54.894 54.840 -0.191 0.000 0.835 367 L CB -0.280 41.593 42.059 -0.311 0.000 0.953 367 L HN 0.322 nan 8.230 nan 0.000 0.454 368 E N 1.422 121.530 120.200 -0.153 0.000 2.230 368 E HA -0.222 4.128 4.350 -0.000 0.000 0.206 368 E C -0.305 176.216 176.600 -0.132 0.000 1.309 368 E CA 0.301 56.631 56.400 -0.117 0.000 0.697 368 E CB -1.673 27.985 29.700 -0.071 0.000 1.146 368 E HN 0.586 nan 8.360 nan 0.000 0.363 369 I N -2.721 117.722 120.570 -0.211 0.000 2.707 369 I HA 0.458 4.628 4.170 -0.000 0.000 0.309 369 I C 0.474 176.498 176.117 -0.155 0.000 1.001 369 I CA -1.168 59.992 61.300 -0.233 0.000 1.129 369 I CB 1.328 38.993 38.000 -0.557 0.000 1.308 369 I HN -0.208 nan 8.210 nan 0.000 0.466 370 D N 6.096 126.449 120.400 -0.078 0.000 2.412 370 D HA 0.088 4.728 4.640 -0.000 0.000 0.257 370 D C -1.465 174.818 176.300 -0.030 0.000 1.217 370 D CA -1.948 52.036 54.000 -0.026 0.000 0.897 370 D CB 1.138 41.954 40.800 0.027 0.000 1.132 370 D HN 0.377 nan 8.370 nan 0.000 0.493 371 P HA -0.116 nan 4.420 nan 0.000 0.230 371 P C 0.782 178.103 177.300 0.034 0.000 1.158 371 P CA 0.627 63.730 63.100 0.006 0.000 0.769 371 P CB 0.459 32.172 31.700 0.022 0.000 0.807 372 Q N 0.022 119.842 119.800 0.033 0.000 2.451 372 Q HA 0.026 4.366 4.340 -0.000 0.000 0.206 372 Q C 1.365 177.407 176.000 0.071 0.000 0.947 372 Q CA 0.802 56.630 55.803 0.042 0.000 0.937 372 Q CB -0.005 28.752 28.738 0.032 0.000 1.025 372 Q HN 0.456 nan 8.270 nan 0.000 0.511 373 K N -0.129 120.332 120.400 0.101 0.000 2.358 373 K HA 0.211 4.531 4.320 -0.000 0.000 0.197 373 K C -0.077 176.668 176.600 0.241 0.000 1.025 373 K CA 0.001 56.395 56.287 0.179 0.000 1.104 373 K CB 1.357 34.017 32.500 0.267 0.000 0.855 373 K HN -0.137 nan 8.250 nan 0.000 0.531 374 V N 2.714 122.726 119.914 0.164 0.000 2.417 374 V HA 0.121 4.241 4.120 -0.000 0.000 0.291 374 V C -0.244 175.953 176.094 0.172 0.000 1.024 374 V CA -1.082 61.327 62.300 0.183 0.000 0.861 374 V CB 1.207 33.083 31.823 0.088 0.000 0.985 374 V HN 0.401 nan 8.190 nan 0.000 0.436 375 N N 3.379 122.193 118.700 0.190 0.000 2.686 375 N HA -0.206 4.534 4.740 -0.000 0.000 0.261 375 N C 0.866 176.434 175.510 0.097 0.000 1.001 375 N CA 0.646 53.785 53.050 0.150 0.000 0.764 375 N CB -0.742 37.850 38.487 0.174 0.000 0.898 375 N HN 0.732 nan 8.380 nan 0.000 0.544 376 I N -0.396 120.241 120.570 0.111 0.000 2.361 376 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 376 I C 0.918 177.059 176.117 0.040 0.000 1.133 376 I CA 1.344 62.688 61.300 0.074 0.000 1.413 376 I CB -0.128 37.923 38.000 0.086 0.000 1.073 376 I HN 0.281 nan 8.210 nan 0.000 0.424 377 N N 0.481 119.208 118.700 0.044 0.000 2.389 377 N HA 0.368 5.108 4.740 -0.000 0.000 0.260 377 N C 0.139 175.649 175.510 0.001 0.000 1.191 377 N CA 0.208 53.254 53.050 -0.007 0.000 0.885 377 N CB 0.954 39.406 38.487 -0.059 0.000 1.162 377 N HN 0.366 nan 8.380 nan 0.000 0.512 378 G N -0.723 108.072 108.800 -0.009 0.000 2.631 378 G HA2 0.236 4.196 3.960 -0.000 0.000 0.504 378 G HA3 0.236 4.196 3.960 -0.000 0.000 0.504 378 G C -0.318 174.569 174.900 -0.022 0.000 1.306 378 G CA -0.709 44.377 45.100 -0.024 0.000 0.897 378 G HN 0.524 nan 8.290 nan 0.000 0.520 379 G N -3.025 105.755 108.800 -0.033 0.000 2.490 379 G HA2 0.748 4.707 3.960 -0.000 0.000 0.308 379 G HA3 0.748 4.707 3.960 -0.000 0.000 0.308 379 G C 0.921 175.789 174.900 -0.053 0.000 1.286 379 G CA 1.154 46.241 45.100 -0.022 0.000 0.825 379 G HN 2.139 nan 8.290 nan 0.000 0.479 380 A N -0.809 121.969 122.820 -0.069 0.000 2.076 380 A HA 0.158 4.478 4.320 -0.000 0.000 0.220 380 A C 2.416 179.946 177.584 -0.091 0.000 1.160 380 A CA 2.372 54.347 52.037 -0.104 0.000 0.653 380 A CB -0.498 18.340 19.000 -0.270 0.000 0.801 380 A HN 0.996 nan 8.150 nan 0.000 0.455 381 V N 0.450 120.316 119.914 -0.079 0.000 2.515 381 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 381 V C 2.722 178.669 176.094 -0.245 0.000 1.058 381 V CA 2.344 64.600 62.300 -0.073 0.000 1.064 381 V CB -0.329 31.520 31.823 0.043 0.000 0.675 381 V HN 0.833 nan 8.190 nan 0.000 0.461 382 S N -1.746 113.714 115.700 -0.400 0.000 2.564 382 S HA 0.201 4.671 4.470 -0.000 0.000 0.231 382 S C 1.631 176.127 174.600 -0.174 0.000 1.067 382 S CA 0.009 57.784 58.200 -0.708 0.000 0.908 382 S CB -0.060 62.550 63.200 -0.982 0.000 0.809 382 S HN 0.420 nan 8.310 nan 0.000 0.491 383 L N 1.648 122.826 121.223 -0.074 0.000 2.418 383 L HA 0.375 4.715 4.340 -0.000 0.000 0.218 383 L C 1.400 178.291 176.870 0.035 0.000 1.125 383 L CA 0.522 55.379 54.840 0.028 0.000 0.835 383 L CB -0.885 41.175 42.059 0.001 0.000 0.953 383 L HN 0.661 nan 8.230 nan 0.000 0.454 384 G N -0.316 108.494 108.800 0.018 0.000 2.661 384 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.685 384 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.685 384 G C -0.995 173.969 174.900 0.106 0.000 1.298 384 G CA -0.628 44.507 45.100 0.059 0.000 0.855 384 G HN 0.297 nan 8.290 nan 0.000 0.560 385 H N 0.885 119.942 119.070 -0.021 0.000 2.490 385 H HA 0.550 5.106 4.556 -0.000 0.000 0.230 385 H C -2.593 172.719 175.328 -0.026 0.000 1.417 385 H CA -2.018 54.009 56.048 -0.035 0.000 1.449 385 H CB 1.027 30.745 29.762 -0.074 0.000 1.649 385 H HN 0.380 nan 8.280 nan 0.000 0.519 386 P HA 0.075 nan 4.420 nan 0.000 0.274 386 P C 1.679 178.896 177.300 -0.138 0.000 1.291 386 P CA -0.166 62.899 63.100 -0.058 0.000 0.815 386 P CB 0.141 31.845 31.700 0.007 0.000 0.897 387 I N 1.018 121.401 120.570 -0.311 0.000 2.264 387 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 387 I C 1.820 177.854 176.117 -0.138 0.000 1.111 387 I CA 1.908 62.950 61.300 -0.431 0.000 1.382 387 I CB -1.289 36.427 38.000 -0.473 0.000 1.060 387 I HN 0.242 nan 8.210 nan 0.000 0.418 388 G N 0.765 109.513 108.800 -0.085 0.000 2.598 388 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 388 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.215 388 G C 1.641 176.543 174.900 0.003 0.000 1.131 388 G CA 0.481 45.561 45.100 -0.033 0.000 0.785 388 G HN 0.410 nan 8.290 nan 0.000 0.539 389 M N 0.395 120.004 119.600 0.014 0.000 2.447 389 M HA 0.076 4.556 4.480 -0.000 0.000 0.266 389 M C 2.353 178.695 176.300 0.070 0.000 1.120 389 M CA 0.797 56.122 55.300 0.041 0.000 1.166 389 M CB -0.079 32.545 32.600 0.040 0.000 1.349 389 M HN 0.164 nan 8.290 nan 0.000 0.463 390 S N 0.905 116.671 115.700 0.110 0.000 2.383 390 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 390 S C 1.853 176.509 174.600 0.094 0.000 1.030 390 S CA 1.424 59.703 58.200 0.133 0.000 1.002 390 S CB -0.835 62.508 63.200 0.239 0.000 0.829 390 S HN 0.741 nan 8.310 nan 0.000 0.467 391 G N 1.033 109.886 108.800 0.088 0.000 2.432 391 G HA2 -0.003 3.956 3.960 -0.000 0.000 0.219 391 G HA3 -0.003 3.956 3.960 -0.000 0.000 0.219 391 G C 1.461 176.396 174.900 0.058 0.000 1.135 391 G CA 0.859 45.999 45.100 0.067 0.000 0.767 391 G HN 0.579 nan 8.290 nan 0.000 0.550 392 A N 0.637 123.490 122.820 0.056 0.000 1.898 392 A HA 0.124 4.444 4.320 -0.000 0.000 0.214 392 A C 2.271 179.900 177.584 0.074 0.000 1.183 392 A CA 1.562 53.631 52.037 0.054 0.000 0.622 392 A CB -0.443 18.586 19.000 0.048 0.000 0.824 392 A HN 0.328 nan 8.150 nan 0.000 0.444 393 R N 0.619 121.168 120.500 0.082 0.000 2.096 393 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 393 R C 2.109 178.488 176.300 0.131 0.000 1.139 393 R CA 2.276 58.437 56.100 0.102 0.000 0.952 393 R CB -0.671 29.679 30.300 0.084 0.000 0.854 393 R HN 0.704 nan 8.270 nan 0.000 0.436 394 I N -1.841 118.796 120.570 0.112 0.000 2.394 394 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 394 I C 1.857 178.055 176.117 0.135 0.000 1.136 394 I CA 1.052 62.433 61.300 0.134 0.000 1.425 394 I CB -0.366 37.696 38.000 0.104 0.000 1.079 394 I HN -0.052 nan 8.210 nan 0.000 0.425 395 V N 2.443 122.413 119.914 0.094 0.000 2.358 395 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 395 V C 2.898 179.027 176.094 0.059 0.000 1.047 395 V CA 2.100 64.438 62.300 0.064 0.000 1.035 395 V CB -1.486 30.360 31.823 0.039 0.000 0.658 395 V HN 0.640 nan 8.190 nan 0.000 0.452 396 G N -0.955 107.900 108.800 0.092 0.000 2.422 396 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 396 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 396 G C 1.449 176.456 174.900 0.179 0.000 1.146 396 G CA 1.213 46.380 45.100 0.111 0.000 0.769 396 G HN 0.627 nan 8.290 nan 0.000 0.547 397 H N 0.529 119.677 119.070 0.131 0.000 2.321 397 H HA 0.092 4.648 4.556 -0.000 0.000 0.300 397 H C 2.546 177.924 175.328 0.083 0.000 1.087 397 H CA 1.379 57.515 56.048 0.146 0.000 1.319 397 H CB -0.305 29.539 29.762 0.137 0.000 1.379 397 H HN 0.257 nan 8.280 nan 0.000 0.501 398 L N -0.064 121.140 121.223 -0.032 0.000 2.042 398 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 398 L C 2.800 179.580 176.870 -0.150 0.000 1.076 398 L CA 1.861 56.639 54.840 -0.102 0.000 0.749 398 L CB -0.885 41.159 42.059 -0.025 0.000 0.893 398 L HN 0.548 nan 8.230 nan 0.000 0.432 399 T N -3.706 110.757 114.554 -0.152 0.000 2.759 399 T HA -0.252 4.098 4.350 -0.000 0.000 0.269 399 T C 1.808 176.307 174.700 -0.335 0.000 1.042 399 T CA 1.420 63.373 62.100 -0.246 0.000 1.140 399 T CB -0.406 68.282 68.868 -0.301 0.000 0.864 399 T HN 0.385 nan 8.240 nan 0.000 0.455 400 H N 0.564 119.546 119.070 -0.148 0.000 2.431 400 H HA 0.468 5.024 4.556 -0.000 0.000 0.295 400 H C 2.658 177.851 175.328 -0.224 0.000 1.038 400 H CA 1.150 57.099 56.048 -0.165 0.000 1.360 400 H CB -0.290 29.385 29.762 -0.145 0.000 1.433 400 H HN 0.587 nan 8.280 nan 0.000 0.536 401 A N 1.053 123.735 122.820 -0.231 0.000 2.030 401 A HA 0.134 4.454 4.320 -0.000 0.000 0.215 401 A C 1.313 178.800 177.584 -0.162 0.000 1.164 401 A CA -0.139 51.739 52.037 -0.265 0.000 0.697 401 A CB -0.342 18.373 19.000 -0.476 0.000 0.827 401 A HN 0.110 nan 8.150 nan 0.000 0.457 402 L N 0.849 121.985 121.223 -0.146 0.000 2.461 402 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 402 L C 0.293 177.104 176.870 -0.100 0.000 1.197 402 L CA 0.021 54.794 54.840 -0.110 0.000 0.836 402 L CB 0.600 42.591 42.059 -0.113 0.000 1.105 402 L HN 0.237 nan 8.230 nan 0.000 0.477 403 K N 1.717 122.065 120.400 -0.086 0.000 2.087 403 K HA 0.201 4.521 4.320 -0.000 0.000 0.255 403 K C -0.357 176.187 176.600 -0.093 0.000 0.988 403 K CA -0.748 55.492 56.287 -0.079 0.000 0.915 403 K CB 0.854 33.317 32.500 -0.062 0.000 1.043 403 K HN 0.469 nan 8.250 nan 0.000 0.457 404 Q N 0.447 120.196 119.800 -0.085 0.000 2.398 404 Q HA -0.135 4.205 4.340 -0.000 0.000 0.329 404 Q C 0.651 176.582 176.000 -0.115 0.000 1.079 404 Q CA 1.552 57.299 55.803 -0.095 0.000 1.041 404 Q CB -0.062 28.631 28.738 -0.074 0.000 1.084 404 Q HN 0.870 nan 8.270 nan 0.000 0.386 405 G N 3.139 111.845 108.800 -0.157 0.000 2.225 405 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 405 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 405 G C -0.214 174.499 174.900 -0.312 0.000 0.988 405 G CA 0.321 45.294 45.100 -0.213 0.000 0.625 405 G HN 0.661 nan 8.290 nan 0.000 0.527 406 E N -0.114 119.942 120.200 -0.239 0.000 2.354 406 E HA 0.454 4.804 4.350 -0.000 0.000 0.269 406 E C -0.526 175.899 176.600 -0.290 0.000 1.036 406 E CA -0.468 55.806 56.400 -0.212 0.000 0.876 406 E CB 0.516 30.151 29.700 -0.109 0.000 1.009 406 E HN 0.353 nan 8.360 nan 0.000 0.416 407 Y N 0.251 120.497 120.300 -0.089 0.000 2.308 407 Y HA 0.431 4.980 4.550 -0.000 0.000 0.329 407 Y C 0.849 176.651 175.900 -0.163 0.000 1.111 407 Y CA -0.312 57.716 58.100 -0.120 0.000 1.179 407 Y CB 1.711 40.092 38.460 -0.132 0.000 1.201 407 Y HN 0.485 nan 8.280 nan 0.000 0.483 408 G N 3.227 112.025 108.800 -0.003 0.000 2.495 408 G HA2 0.616 4.576 3.960 -0.000 0.000 0.318 408 G HA3 0.616 4.576 3.960 -0.000 0.000 0.318 408 G C -2.041 172.765 174.900 -0.157 0.000 1.257 408 G CA -0.743 44.295 45.100 -0.105 0.000 0.962 408 G HN 0.624 nan 8.290 nan 0.000 0.483 409 L N 1.812 122.857 121.223 -0.297 0.000 2.356 409 L HA 0.794 5.134 4.340 -0.000 0.000 0.277 409 L C 0.128 176.951 176.870 -0.079 0.000 0.996 409 L CA -0.756 53.917 54.840 -0.277 0.000 0.822 409 L CB 1.752 43.431 42.059 -0.634 0.000 1.256 409 L HN 0.659 nan 8.230 nan 0.000 0.413 410 A N 3.183 126.012 122.820 0.015 0.000 2.324 410 A HA 0.860 5.180 4.320 -0.000 0.000 0.330 410 A C -0.622 177.029 177.584 0.111 0.000 1.165 410 A CA -0.230 51.858 52.037 0.086 0.000 0.813 410 A CB 1.444 20.489 19.000 0.076 0.000 1.197 410 A HN 0.698 nan 8.150 nan 0.000 0.484 411 S N 1.076 116.858 115.700 0.138 0.000 2.556 411 S HA 0.798 5.268 4.470 -0.000 0.000 0.271 411 S C -0.933 173.731 174.600 0.107 0.000 1.135 411 S CA -0.544 57.734 58.200 0.130 0.000 0.858 411 S CB 1.323 64.620 63.200 0.161 0.000 1.114 411 S HN 1.445 nan 8.310 nan 0.000 0.468 412 I N 1.719 122.347 120.570 0.098 0.000 2.649 412 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 412 I C -0.452 175.725 176.117 0.100 0.000 1.222 412 I CA -0.702 60.650 61.300 0.085 0.000 1.046 412 I CB 1.255 39.298 38.000 0.072 0.000 1.272 412 I HN 1.241 nan 8.210 nan 0.000 0.425 413 C N 5.314 124.688 119.300 0.123 0.000 2.500 413 C HA 0.689 5.149 4.460 -0.000 0.000 0.367 413 C C -0.216 174.829 174.990 0.091 0.000 1.283 413 C CA -0.364 58.753 59.018 0.165 0.000 2.456 413 C CB 0.525 28.459 27.740 0.322 0.000 2.457 413 C HN 0.870 nan 8.230 nan 0.000 0.632 414 N N 0.257 118.988 118.700 0.051 0.000 2.277 414 N HA 0.426 5.166 4.740 -0.000 0.000 0.286 414 N C -0.295 175.113 175.510 -0.170 0.000 1.140 414 N CA -0.261 52.752 53.050 -0.062 0.000 0.799 414 N CB 1.723 40.201 38.487 -0.014 0.000 1.596 414 N HN 1.088 nan 8.380 nan 0.000 0.473 415 G N -0.964 107.667 108.800 -0.282 0.000 2.474 415 G HA2 0.331 4.291 3.960 -0.000 0.000 0.233 415 G HA3 0.331 4.291 3.960 -0.000 0.000 0.233 415 G C 1.179 176.046 174.900 -0.056 0.000 1.278 415 G CA 0.539 45.475 45.100 -0.273 0.000 0.861 415 G HN 1.418 nan 8.290 nan 0.000 0.567 416 G N -0.147 108.685 108.800 0.054 0.000 2.217 416 G HA2 0.211 4.171 3.960 -0.000 0.000 0.246 416 G HA3 0.211 4.171 3.960 -0.000 0.000 0.246 416 G C 1.382 176.360 174.900 0.129 0.000 0.990 416 G CA 0.935 46.134 45.100 0.166 0.000 0.627 416 G HN 2.698 nan 8.290 nan 0.000 0.522 417 G N -1.165 107.728 108.800 0.156 0.000 2.143 417 G HA2 0.353 4.313 3.960 -0.000 0.000 0.175 417 G HA3 0.353 4.313 3.960 -0.000 0.000 0.175 417 G C 1.068 176.059 174.900 0.153 0.000 1.004 417 G CA 0.829 46.041 45.100 0.187 0.000 0.671 417 G HN 2.006 nan 8.290 nan 0.000 0.512 418 G N -0.760 108.116 108.800 0.127 0.000 2.488 418 G HA2 0.994 4.954 3.960 -0.000 0.000 0.318 418 G HA3 0.994 4.954 3.960 -0.000 0.000 0.318 418 G C -0.128 174.849 174.900 0.129 0.000 1.188 418 G CA 0.098 45.261 45.100 0.106 0.000 0.944 418 G HN 1.661 nan 8.290 nan 0.000 0.495 419 A N -0.488 122.402 122.820 0.117 0.000 2.594 419 A HA 0.806 5.126 4.320 -0.000 0.000 0.295 419 A C -0.448 177.198 177.584 0.102 0.000 1.071 419 A CA -0.509 51.597 52.037 0.116 0.000 0.685 419 A CB 1.481 20.562 19.000 0.136 0.000 1.285 419 A HN 0.954 nan 8.150 nan 0.000 0.405 420 S N -0.554 115.203 115.700 0.095 0.000 2.568 420 S HA 0.915 5.385 4.470 -0.000 0.000 0.302 420 S C -0.251 174.414 174.600 0.107 0.000 1.082 420 S CA 0.032 58.290 58.200 0.096 0.000 1.009 420 S CB 1.809 65.051 63.200 0.070 0.000 1.069 420 S HN 1.899 nan 8.310 nan 0.000 0.500 421 A N 1.952 124.847 122.820 0.125 0.000 2.539 421 A HA 0.879 5.199 4.320 -0.000 0.000 0.296 421 A C -1.153 176.519 177.584 0.148 0.000 1.073 421 A CA -0.650 51.462 52.037 0.124 0.000 0.700 421 A CB 1.641 20.714 19.000 0.122 0.000 1.296 421 A HN 0.822 nan 8.150 nan 0.000 0.405 422 M N 1.968 121.639 119.600 0.118 0.000 2.378 422 M HA 0.641 5.121 4.480 -0.000 0.000 0.289 422 M C -2.331 174.010 176.300 0.069 0.000 1.136 422 M CA -0.834 54.553 55.300 0.145 0.000 0.917 422 M CB 1.808 34.492 32.600 0.139 0.000 1.669 422 M HN 0.771 nan 8.290 nan 0.000 0.461 423 L N 6.830 128.090 121.223 0.063 0.000 2.307 423 L HA 0.774 5.114 4.340 -0.000 0.000 0.284 423 L C -1.180 175.729 176.870 0.065 0.000 1.023 423 L CA -0.382 54.467 54.840 0.014 0.000 0.810 423 L CB 1.397 43.432 42.059 -0.040 0.000 1.231 423 L HN 0.721 nan 8.230 nan 0.000 0.423 424 I N 1.295 121.902 120.570 0.061 0.000 2.892 424 I HA 0.628 4.798 4.170 -0.000 0.000 0.306 424 I C -1.190 174.969 176.117 0.069 0.000 1.078 424 I CA -0.786 60.549 61.300 0.059 0.000 1.032 424 I CB 2.089 40.097 38.000 0.013 0.000 1.229 424 I HN 0.746 nan 8.210 nan 0.000 0.435 425 Q N 3.145 122.941 119.800 -0.006 0.000 2.340 425 Q HA 0.383 4.723 4.340 -0.000 0.000 0.268 425 Q C -1.108 174.793 176.000 -0.165 0.000 1.031 425 Q CA -0.955 54.739 55.803 -0.181 0.000 0.804 425 Q CB 2.128 30.663 28.738 -0.338 0.000 1.286 425 Q HN 0.634 nan 8.270 nan 0.000 0.448 426 K N 3.270 123.557 120.400 -0.188 0.000 2.350 426 K HA 0.279 4.599 4.320 -0.000 0.000 0.279 426 K C -0.939 175.575 176.600 -0.142 0.000 1.027 426 K CA 0.124 56.322 56.287 -0.148 0.000 0.969 426 K CB 0.356 32.772 32.500 -0.140 0.000 0.954 426 K HN 0.565 nan 8.250 nan 0.000 0.474 427 L N 0.000 121.157 121.223 -0.109 0.000 2.949 427 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 427 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 427 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502