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 3lyc_1_N DATA FIRST_RESID 29 DATA SEQUENCE GNITTENIPV SEYDCLELEG GGXVVNYTQS DAPEGLEIKT DRNIFEKYEF DATA SEQUENCE NVENHKLKIR PKKEFRKHTN FRPTEFXVTA NSRNLKKLAA AGSTHVNINS DATA SEQUENCE PLQAEEFEAG LAGSGIIQFH DTASFTNLKI EIAGSGDFVG HKVYCEELNG DATA SEQUENCE DXAGSNTIVL GGTVGIAEFS IAGSGTVRAF DCTXDELECK IAGSGDIEAF DATA SEQUENCE VVNKIKAEIA GSGSVKYKGD PQDIQKKVXG SGKIEKVE 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 29 G C 0.000 174.907 174.900 0.012 0.000 0.946 29 G CA 0.000 45.107 45.100 0.012 0.000 0.502 30 N N 1.440 120.152 118.700 0.019 0.000 2.408 30 N HA 0.331 5.071 4.740 -0.000 0.000 0.257 30 N C 0.678 176.207 175.510 0.033 0.000 1.064 30 N CA -0.563 52.498 53.050 0.019 0.000 0.952 30 N CB 0.581 39.076 38.487 0.014 0.000 1.093 30 N HN 0.098 nan 8.380 nan 0.000 0.490 31 I N 2.157 122.742 120.570 0.025 0.000 2.556 31 I HA 0.124 4.293 4.170 -0.000 0.000 0.284 31 I C 1.014 177.159 176.117 0.046 0.000 1.114 31 I CA 0.347 61.669 61.300 0.037 0.000 1.418 31 I CB 0.195 38.207 38.000 0.021 0.000 1.394 31 I HN 0.494 nan 8.210 nan 0.000 0.552 32 T N 4.504 119.115 114.554 0.094 0.000 2.868 32 T HA 0.475 4.825 4.350 -0.000 0.000 0.306 32 T C -0.742 174.005 174.700 0.079 0.000 1.224 32 T CA -0.367 61.757 62.100 0.040 0.000 1.012 32 T CB 1.548 70.382 68.868 -0.056 0.000 1.221 32 T HN 0.551 nan 8.240 nan 0.000 0.499 33 T N 3.996 118.545 114.554 -0.007 0.000 2.809 33 T HA 0.503 4.853 4.350 -0.000 0.000 0.296 33 T C -0.740 173.912 174.700 -0.080 0.000 1.015 33 T CA -0.720 61.386 62.100 0.009 0.000 0.954 33 T CB 0.898 69.769 68.868 0.005 0.000 0.950 33 T HN 0.514 nan 8.240 nan 0.000 0.450 34 E N 2.626 122.766 120.200 -0.098 0.000 2.222 34 E HA 0.336 4.686 4.350 -0.000 0.000 0.267 34 E C -0.353 176.190 176.600 -0.095 0.000 0.963 34 E CA -0.847 55.434 56.400 -0.197 0.000 0.837 34 E CB 1.676 31.112 29.700 -0.439 0.000 1.183 34 E HN 0.416 nan 8.360 nan 0.000 0.403 35 N N 2.466 121.106 118.700 -0.099 0.000 2.573 35 N HA 0.163 4.902 4.740 -0.000 0.000 0.262 35 N C -1.110 174.361 175.510 -0.065 0.000 1.029 35 N CA -0.365 52.648 53.050 -0.061 0.000 0.882 35 N CB 0.538 39.002 38.487 -0.038 0.000 1.204 35 N HN 0.321 nan 8.380 nan 0.000 0.519 36 I N 3.935 124.462 120.570 -0.072 0.000 2.416 36 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 36 I C -1.965 174.151 176.117 -0.002 0.000 1.051 36 I CA -2.301 58.965 61.300 -0.056 0.000 1.375 36 I CB 0.530 38.471 38.000 -0.097 0.000 1.407 36 I HN 0.249 nan 8.210 nan 0.000 0.516 37 P HA 0.185 nan 4.420 nan 0.000 0.276 37 P C -0.727 176.607 177.300 0.056 0.000 1.235 37 P CA -0.076 63.044 63.100 0.034 0.000 0.772 37 P CB 0.716 32.433 31.700 0.027 0.000 0.871 38 V N 0.595 120.559 119.914 0.083 0.000 2.709 38 V HA 0.719 4.839 4.120 -0.000 0.000 0.308 38 V C 0.051 176.235 176.094 0.151 0.000 1.062 38 V CA -0.938 61.430 62.300 0.114 0.000 0.901 38 V CB 1.601 33.505 31.823 0.135 0.000 1.003 38 V HN 0.550 nan 8.190 nan 0.000 0.425 39 S N 1.940 117.725 115.700 0.141 0.000 2.669 39 S HA 0.455 4.925 4.470 -0.000 0.000 0.270 39 S C 0.121 174.859 174.600 0.230 0.000 1.225 39 S CA -0.430 57.853 58.200 0.139 0.000 0.991 39 S CB 0.977 64.225 63.200 0.079 0.000 0.987 39 S HN 1.126 nan 8.310 nan 0.000 0.552 40 E N 0.705 121.015 120.200 0.184 0.000 2.708 40 E HA -0.000 4.349 4.350 -0.000 0.000 0.260 40 E C -1.094 175.696 176.600 0.317 0.000 0.937 40 E CA 0.302 56.819 56.400 0.196 0.000 0.953 40 E CB -0.062 29.746 29.700 0.180 0.000 0.915 40 E HN 0.669 nan 8.360 nan 0.000 0.487 41 Y N 1.920 122.320 120.300 0.168 0.000 2.513 41 Y HA 0.352 4.902 4.550 -0.000 0.000 0.340 41 Y C -0.755 175.230 175.900 0.143 0.000 1.055 41 Y CA -0.967 57.234 58.100 0.169 0.000 1.020 41 Y CB 1.255 39.792 38.460 0.128 0.000 1.301 41 Y HN 0.370 nan 8.280 nan 0.000 0.453 42 D N 0.077 120.574 120.400 0.162 0.000 2.500 42 D HA 0.214 4.854 4.640 -0.000 0.000 0.217 42 D C -0.370 175.984 176.300 0.089 0.000 1.159 42 D CA 0.118 54.149 54.000 0.051 0.000 0.828 42 D CB -0.050 40.754 40.800 0.007 0.000 1.039 42 D HN 0.457 nan 8.370 nan 0.000 0.512 43 C N 0.638 120.045 119.300 0.179 0.000 2.529 43 C HA 0.765 5.225 4.460 -0.000 0.000 0.329 43 C C -0.815 174.269 174.990 0.158 0.000 1.194 43 C CA -0.839 58.234 59.018 0.091 0.000 1.779 43 C CB 1.215 28.983 27.740 0.047 0.000 2.322 43 C HN 0.348 nan 8.230 nan 0.000 0.500 44 L N 2.777 124.038 121.223 0.064 0.000 2.457 44 L HA 0.449 4.789 4.340 -0.000 0.000 0.266 44 L C -0.672 176.210 176.870 0.019 0.000 0.979 44 L CA 0.208 55.083 54.840 0.058 0.000 0.857 44 L CB 0.920 43.029 42.059 0.083 0.000 1.213 44 L HN 0.726 nan 8.230 nan 0.000 0.418 45 E N 6.072 126.277 120.200 0.008 0.000 2.113 45 E HA 0.528 4.877 4.350 -0.000 0.000 0.273 45 E C -1.224 175.380 176.600 0.007 0.000 0.924 45 E CA -0.484 55.917 56.400 0.002 0.000 0.764 45 E CB 1.704 31.401 29.700 -0.006 0.000 1.104 45 E HN 0.486 nan 8.360 nan 0.000 0.406 46 L N 2.964 124.194 121.223 0.012 0.000 2.325 46 L HA 0.450 4.789 4.340 -0.000 0.000 0.281 46 L C -0.167 176.712 176.870 0.015 0.000 1.004 46 L CA -0.476 54.372 54.840 0.014 0.000 0.823 46 L CB 1.513 43.578 42.059 0.009 0.000 1.236 46 L HN 0.547 nan 8.230 nan 0.000 0.415 47 E N 3.005 123.224 120.200 0.032 0.000 2.409 47 E HA 0.628 4.977 4.350 -0.000 0.000 0.259 47 E C -1.005 175.672 176.600 0.128 0.000 0.932 47 E CA -0.292 56.135 56.400 0.046 0.000 0.809 47 E CB 1.752 31.458 29.700 0.009 0.000 1.341 47 E HN 0.786 nan 8.360 nan 0.000 0.405 48 G N 1.536 110.419 108.800 0.137 0.000 2.706 48 G HA2 0.627 4.587 3.960 -0.000 0.000 0.307 48 G HA3 0.627 4.587 3.960 -0.000 0.000 0.307 48 G C -0.993 174.020 174.900 0.189 0.000 1.307 48 G CA -0.387 44.871 45.100 0.264 0.000 0.790 48 G HN 0.387 nan 8.290 nan 0.000 0.503 49 G N -0.823 108.115 108.800 0.230 0.000 2.605 49 G HA2 0.761 4.721 3.960 -0.000 0.000 0.304 49 G HA3 0.761 4.721 3.960 -0.000 0.000 0.304 49 G C 0.467 175.444 174.900 0.128 0.000 1.333 49 G CA 0.676 45.899 45.100 0.206 0.000 0.973 49 G HN 2.056 nan 8.290 nan 0.000 0.507 53 V N 4.575 124.514 119.914 0.042 0.000 2.417 53 V HA 0.592 4.712 4.120 -0.000 0.000 0.291 53 V C -0.257 175.921 176.094 0.140 0.000 1.024 53 V CA -0.655 61.695 62.300 0.084 0.000 0.861 53 V CB 2.169 34.050 31.823 0.097 0.000 0.985 53 V HN 0.836 nan 8.190 nan 0.000 0.436 54 N N 3.735 122.515 118.700 0.132 0.000 2.564 54 N HA 0.316 5.056 4.740 -0.000 0.000 0.248 54 N C -1.229 174.387 175.510 0.177 0.000 0.986 54 N CA -0.266 52.865 53.050 0.135 0.000 0.921 54 N CB 1.764 40.287 38.487 0.059 0.000 1.136 54 N HN 0.768 nan 8.380 nan 0.000 0.509 55 Y N 1.757 122.124 120.300 0.111 0.000 2.419 55 Y HA 0.568 5.118 4.550 -0.000 0.000 0.328 55 Y C -0.058 175.898 175.900 0.094 0.000 1.162 55 Y CA -0.401 57.771 58.100 0.120 0.000 1.174 55 Y CB 1.263 39.819 38.460 0.159 0.000 1.228 55 Y HN 0.386 nan 8.280 nan 0.000 0.473 56 T N 2.816 116.862 114.554 -0.847 0.000 2.956 56 T HA 0.280 4.630 4.350 -0.000 0.000 0.312 56 T C -1.372 172.815 174.700 -0.854 0.000 1.151 56 T CA -1.075 60.688 62.100 -0.562 0.000 1.024 56 T CB 1.639 70.357 68.868 -0.249 0.000 1.140 56 T HN 0.769 nan 8.240 nan 0.000 0.473 57 Q N 1.872 121.486 119.800 -0.310 0.000 2.303 57 Q HA 0.613 4.953 4.340 -0.000 0.000 0.257 57 Q C -0.716 175.227 176.000 -0.095 0.000 0.941 57 Q CA -0.480 55.253 55.803 -0.116 0.000 0.931 57 Q CB 0.764 29.570 28.738 0.113 0.000 1.215 57 Q HN 0.964 nan 8.270 nan 0.000 0.437 58 S N 1.641 117.285 115.700 -0.093 0.000 2.607 58 S HA 0.184 4.654 4.470 -0.000 0.000 0.273 58 S C 0.018 174.593 174.600 -0.043 0.000 1.148 58 S CA -0.799 57.363 58.200 -0.064 0.000 0.833 58 S CB 1.386 64.541 63.200 -0.075 0.000 1.130 58 S HN 0.685 nan 8.310 nan 0.000 0.470 59 D N 1.075 121.457 120.400 -0.031 0.000 2.269 59 D HA 0.140 4.779 4.640 -0.000 0.000 0.208 59 D C 1.001 177.289 176.300 -0.020 0.000 0.963 59 D CA 0.937 54.924 54.000 -0.022 0.000 0.864 59 D CB -0.423 40.367 40.800 -0.017 0.000 0.936 59 D HN 0.878 nan 8.370 nan 0.000 0.505 60 A N 0.738 123.544 122.820 -0.024 0.000 2.492 60 A HA 0.307 4.627 4.320 -0.000 0.000 0.236 60 A C -2.157 175.420 177.584 -0.012 0.000 1.078 60 A CA -0.734 51.293 52.037 -0.017 0.000 0.773 60 A CB -0.363 18.625 19.000 -0.021 0.000 1.023 60 A HN 0.121 nan 8.150 nan 0.000 0.504 61 P HA 0.212 nan 4.420 nan 0.000 0.269 61 P C -0.439 176.877 177.300 0.026 0.000 1.215 61 P CA -0.095 63.014 63.100 0.014 0.000 0.780 61 P CB 0.299 32.012 31.700 0.022 0.000 0.898 62 E N 0.291 120.519 120.200 0.047 0.000 2.481 62 E HA 0.364 4.714 4.350 -0.000 0.000 0.263 62 E C 0.736 177.414 176.600 0.130 0.000 0.992 62 E CA 1.119 57.582 56.400 0.106 0.000 0.938 62 E CB -0.182 29.634 29.700 0.193 0.000 0.933 62 E HN 0.573 nan 8.360 nan 0.000 0.453 63 G N 1.014 109.909 108.800 0.157 0.000 2.696 63 G HA2 0.607 4.567 3.960 -0.000 0.000 0.295 63 G HA3 0.607 4.567 3.960 -0.000 0.000 0.295 63 G C -1.892 173.090 174.900 0.137 0.000 1.398 63 G CA -0.639 44.529 45.100 0.113 0.000 0.920 63 G HN 0.333 nan 8.290 nan 0.000 0.492 64 L N 0.179 121.455 121.223 0.087 0.000 2.562 64 L HA 0.716 5.056 4.340 -0.000 0.000 0.266 64 L C -1.016 175.870 176.870 0.026 0.000 0.949 64 L CA -0.647 54.236 54.840 0.071 0.000 0.879 64 L CB 2.189 44.283 42.059 0.060 0.000 1.278 64 L HN 0.662 nan 8.230 nan 0.000 0.404 65 E N 4.581 124.800 120.200 0.031 0.000 2.244 65 E HA 0.580 4.929 4.350 -0.000 0.000 0.260 65 E C -1.581 175.040 176.600 0.035 0.000 0.884 65 E CA -0.664 55.746 56.400 0.017 0.000 0.777 65 E CB 1.442 31.153 29.700 0.020 0.000 1.197 65 E HN 0.576 nan 8.360 nan 0.000 0.416 66 I N 3.985 124.575 120.570 0.033 0.000 2.441 66 I HA 0.315 4.485 4.170 -0.000 0.000 0.295 66 I C -0.307 175.910 176.117 0.167 0.000 0.994 66 I CA -0.410 60.933 61.300 0.071 0.000 1.144 66 I CB 1.687 39.651 38.000 -0.061 0.000 1.314 66 I HN 0.342 nan 8.210 nan 0.000 0.445 67 K N 4.639 125.100 120.400 0.100 0.000 2.535 67 K HA 0.724 5.044 4.320 -0.000 0.000 0.253 67 K C -0.849 175.732 176.600 -0.032 0.000 0.953 67 K CA -0.161 56.184 56.287 0.097 0.000 0.863 67 K CB 1.259 33.799 32.500 0.068 0.000 1.111 67 K HN 0.788 nan 8.250 nan 0.000 0.431 68 T N 1.556 116.061 114.554 -0.082 0.000 2.658 68 T HA 0.149 4.499 4.350 -0.000 0.000 0.306 68 T C -1.515 173.095 174.700 -0.150 0.000 1.544 68 T CA -0.624 61.283 62.100 -0.321 0.000 0.991 68 T CB 0.727 69.027 68.868 -0.946 0.000 1.774 68 T HN 0.544 nan 8.240 nan 0.000 0.479 69 D N 0.687 120.941 120.400 -0.244 0.000 2.361 69 D HA 0.456 5.096 4.640 -0.000 0.000 0.239 69 D C 1.489 177.829 176.300 0.066 0.000 1.200 69 D CA 0.413 54.370 54.000 -0.071 0.000 0.915 69 D CB 0.572 41.314 40.800 -0.097 0.000 1.170 69 D HN 0.671 nan 8.370 nan 0.000 0.444 70 R N 1.190 121.757 120.500 0.112 0.000 2.115 70 R HA -0.131 4.209 4.340 -0.000 0.000 0.226 70 R C 1.625 177.976 176.300 0.086 0.000 1.100 70 R CA 1.378 57.572 56.100 0.156 0.000 0.980 70 R CB -1.370 28.974 30.300 0.074 0.000 0.875 70 R HN 0.503 nan 8.270 nan 0.000 0.445 71 N N 1.067 119.777 118.700 0.017 0.000 2.069 71 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 71 N C 1.705 177.168 175.510 -0.078 0.000 1.031 71 N CA 1.927 54.973 53.050 -0.007 0.000 0.852 71 N CB -0.241 38.257 38.487 0.018 0.000 1.018 71 N HN 0.579 nan 8.380 nan 0.000 0.423 72 I N -0.851 119.597 120.570 -0.204 0.000 2.353 72 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 72 I C 1.359 177.299 176.117 -0.296 0.000 1.119 72 I CA 0.928 61.975 61.300 -0.422 0.000 1.417 72 I CB -0.260 37.230 38.000 -0.848 0.000 1.078 72 I HN -0.098 nan 8.210 nan 0.000 0.421 73 F N 1.487 121.355 119.950 -0.137 0.000 2.333 73 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 73 F C 2.477 178.311 175.800 0.055 0.000 1.083 73 F CA 1.639 59.647 58.000 0.013 0.000 1.395 73 F CB -0.308 38.662 39.000 -0.050 0.000 1.056 73 F HN 0.254 nan 8.300 nan 0.000 0.529 74 E N -0.108 120.169 120.200 0.128 0.000 2.216 74 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 74 E C 1.831 178.382 176.600 -0.081 0.000 0.973 74 E CA 0.423 56.857 56.400 0.057 0.000 0.851 74 E CB 0.176 29.894 29.700 0.030 0.000 0.804 74 E HN 0.288 nan 8.360 nan 0.000 0.477 75 K N -0.691 119.555 120.400 -0.256 0.000 2.314 75 K HA 0.043 4.363 4.320 -0.000 0.000 0.198 75 K C -0.139 176.266 176.600 -0.326 0.000 1.045 75 K CA 0.161 56.075 56.287 -0.623 0.000 0.988 75 K CB 0.358 32.404 32.500 -0.757 0.000 0.783 75 K HN 0.018 nan 8.250 nan 0.000 0.484 76 Y N 2.030 122.104 120.300 -0.378 0.000 2.376 76 Y HA 0.088 4.638 4.550 -0.000 0.000 0.325 76 Y C 0.240 175.833 175.900 -0.512 0.000 1.199 76 Y CA -1.088 56.727 58.100 -0.476 0.000 1.206 76 Y CB 1.050 39.133 38.460 -0.630 0.000 1.229 76 Y HN 0.028 nan 8.280 nan 0.000 0.480 77 E N 1.538 121.448 120.200 -0.483 0.000 2.207 77 E HA 0.488 4.838 4.350 -0.000 0.000 0.270 77 E C -1.698 174.552 176.600 -0.583 0.000 0.927 77 E CA -0.674 55.516 56.400 -0.351 0.000 0.799 77 E CB 1.281 30.904 29.700 -0.129 0.000 1.172 77 E HN 0.489 nan 8.360 nan 0.000 0.404 78 F N 1.653 121.653 119.950 0.083 0.000 2.749 78 F HA 0.212 4.739 4.527 -0.000 0.000 0.380 78 F C -0.232 175.580 175.800 0.020 0.000 1.365 78 F CA -1.040 56.998 58.000 0.063 0.000 1.186 78 F CB 0.111 39.163 39.000 0.085 0.000 1.080 78 F HN 0.386 nan 8.300 nan 0.000 0.513 79 N N 0.015 118.782 118.700 0.113 0.000 2.463 79 N HA 0.444 5.184 4.740 -0.000 0.000 0.270 79 N C -0.770 174.753 175.510 0.021 0.000 1.205 79 N CA -0.561 52.529 53.050 0.067 0.000 0.974 79 N CB 1.419 39.932 38.487 0.043 0.000 1.197 79 N HN -0.055 nan 8.380 nan 0.000 0.504 80 V N 0.355 120.276 119.914 0.012 0.000 2.357 80 V HA 0.319 4.439 4.120 -0.000 0.000 0.284 80 V C -0.276 175.812 176.094 -0.009 0.000 1.018 80 V CA -0.620 61.678 62.300 -0.003 0.000 0.841 80 V CB 0.448 32.283 31.823 0.020 0.000 0.991 80 V HN 0.672 nan 8.190 nan 0.000 0.437 81 E N 3.990 124.184 120.200 -0.009 0.000 2.210 81 E HA 0.430 4.780 4.350 -0.000 0.000 0.266 81 E C -0.368 176.220 176.600 -0.019 0.000 0.883 81 E CA -0.823 55.564 56.400 -0.022 0.000 0.761 81 E CB 1.194 30.889 29.700 -0.008 0.000 1.156 81 E HN 0.640 nan 8.360 nan 0.000 0.412 82 N N 3.391 122.055 118.700 -0.060 0.000 2.716 82 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 82 N C -0.629 174.936 175.510 0.092 0.000 1.033 82 N CA 1.199 54.241 53.050 -0.013 0.000 0.727 82 N CB -1.367 37.152 38.487 0.053 0.000 0.950 82 N HN 0.764 nan 8.380 nan 0.000 0.541 83 H N -3.571 115.544 119.070 0.076 0.000 2.992 83 H HA -0.178 4.378 4.556 -0.000 0.000 0.266 83 H C -0.375 175.041 175.328 0.146 0.000 1.200 83 H CA 1.350 57.467 56.048 0.115 0.000 1.135 83 H CB -1.542 28.269 29.762 0.081 0.000 1.282 83 H HN 0.516 nan 8.280 nan 0.000 0.351 84 K N 0.958 121.453 120.400 0.158 0.000 2.394 84 K HA 0.374 4.694 4.320 -0.000 0.000 0.260 84 K C -0.109 176.515 176.600 0.038 0.000 0.967 84 K CA -1.014 55.343 56.287 0.116 0.000 0.855 84 K CB 2.265 34.802 32.500 0.062 0.000 1.101 84 K HN -0.102 nan 8.250 nan 0.000 0.433 85 L N 4.133 125.336 121.223 -0.034 0.000 2.363 85 L HA 0.148 4.488 4.340 -0.000 0.000 0.286 85 L C -0.758 176.061 176.870 -0.084 0.000 1.106 85 L CA 0.245 54.960 54.840 -0.208 0.000 0.859 85 L CB -0.228 41.420 42.059 -0.684 0.000 1.223 85 L HN 0.404 nan 8.230 nan 0.000 0.446 86 K N 6.948 127.323 120.400 -0.042 0.000 2.253 86 K HA 0.455 4.775 4.320 -0.000 0.000 0.277 86 K C -0.823 175.763 176.600 -0.023 0.000 1.053 86 K CA -0.229 56.042 56.287 -0.026 0.000 0.892 86 K CB 1.218 33.701 32.500 -0.028 0.000 1.102 86 K HN 0.569 nan 8.250 nan 0.000 0.469 87 I N 5.662 126.230 120.570 -0.004 0.000 2.405 87 I HA 0.301 4.471 4.170 -0.000 0.000 0.280 87 I C -0.043 176.084 176.117 0.016 0.000 1.027 87 I CA -0.576 60.729 61.300 0.008 0.000 1.161 87 I CB 0.489 38.572 38.000 0.138 0.000 1.300 87 I HN 0.618 nan 8.210 nan 0.000 0.463 88 R N 5.166 125.593 120.500 -0.121 0.000 2.766 88 R HA 0.681 5.020 4.340 -0.000 0.000 0.270 88 R C -3.327 172.523 176.300 -0.750 0.000 1.035 88 R CA -1.990 53.943 56.100 -0.279 0.000 0.911 88 R CB 1.113 31.311 30.300 -0.171 0.000 1.243 88 R HN -0.034 nan 8.270 nan 0.000 0.460 89 P HA 0.134 nan 4.420 nan 0.000 0.275 89 P C -0.975 176.162 177.300 -0.273 0.000 1.227 89 P CA -0.359 62.238 63.100 -0.837 0.000 0.781 89 P CB 0.563 31.988 31.700 -0.459 0.000 0.906 90 K N 2.183 122.532 120.400 -0.084 0.000 2.485 90 K HA -0.063 4.257 4.320 -0.000 0.000 0.277 90 K C 1.537 178.221 176.600 0.139 0.000 0.990 90 K CA 0.081 56.425 56.287 0.095 0.000 0.994 90 K CB 0.346 33.007 32.500 0.269 0.000 0.906 90 K HN 0.425 nan 8.250 nan 0.000 0.488 91 K N 2.558 122.983 120.400 0.043 0.000 2.107 91 K HA -0.219 4.101 4.320 -0.000 0.000 0.211 91 K C 0.850 177.437 176.600 -0.022 0.000 1.049 91 K CA 1.883 58.172 56.287 0.004 0.000 0.927 91 K CB 0.123 32.611 32.500 -0.018 0.000 0.714 91 K HN 0.632 nan 8.250 nan 0.000 0.452 92 E N -0.129 120.016 120.200 -0.092 0.000 2.424 92 E HA -0.086 4.263 4.350 -0.000 0.000 0.237 92 E C -0.491 175.697 176.600 -0.686 0.000 1.381 92 E CA 0.259 56.455 56.400 -0.339 0.000 1.587 92 E CB -0.373 29.071 29.700 -0.427 0.000 1.398 92 E HN 0.321 nan 8.360 nan 0.000 0.439 93 F N -0.648 119.345 119.950 0.073 0.000 2.916 93 F HA 0.295 4.822 4.527 -0.000 0.000 0.331 93 F C 1.263 177.121 175.800 0.096 0.000 1.268 93 F CA -0.483 57.604 58.000 0.145 0.000 1.016 93 F CB 0.501 39.624 39.000 0.204 0.000 1.386 93 F HN -0.045 nan 8.300 nan 0.000 0.503 94 R N 0.140 120.709 120.500 0.114 0.000 2.334 94 R HA 0.185 4.525 4.340 -0.000 0.000 0.212 94 R C 1.987 178.240 176.300 -0.077 0.000 0.897 94 R CA 0.644 56.766 56.100 0.035 0.000 1.056 94 R CB 0.185 30.491 30.300 0.009 0.000 1.046 94 R HN 0.167 nan 8.270 nan 0.000 0.513 95 K N 0.375 120.645 120.400 -0.217 0.000 2.404 95 K HA 0.048 4.368 4.320 -0.000 0.000 0.194 95 K C 0.993 177.238 176.600 -0.592 0.000 1.023 95 K CA 0.630 56.663 56.287 -0.424 0.000 1.094 95 K CB -0.217 31.952 32.500 -0.551 0.000 0.841 95 K HN 0.296 nan 8.250 nan 0.000 0.523 96 H N -1.353 117.705 119.070 -0.021 0.000 2.089 96 H HA 0.042 4.598 4.556 -0.000 0.000 0.206 96 H C 1.441 176.688 175.328 -0.134 0.000 0.872 96 H CA 1.323 57.339 56.048 -0.053 0.000 0.979 96 H CB 0.362 30.109 29.762 -0.026 0.000 1.266 96 H HN 0.483 nan 8.280 nan 0.000 0.389 97 T N 1.359 115.867 114.554 -0.076 0.000 14.043 97 T HA -0.341 4.009 4.350 -0.000 0.000 0.422 97 T C 0.123 174.393 174.700 -0.716 0.000 1.438 97 T CA 0.975 62.770 62.100 -0.509 0.000 2.348 97 T CB -1.374 67.361 68.868 -0.222 0.000 2.748 97 T HN 0.526 nan 8.240 nan 0.000 0.266 98 N N 0.609 118.978 118.700 -0.552 0.000 2.663 98 N HA -0.104 4.636 4.740 -0.000 0.000 0.263 98 N C 0.138 175.445 175.510 -0.339 0.000 1.109 98 N CA 1.139 54.004 53.050 -0.308 0.000 0.701 98 N CB -1.589 36.806 38.487 -0.154 0.000 0.879 98 N HN 0.543 nan 8.380 nan 0.000 0.550 99 F N -0.168 119.834 119.950 0.087 0.000 2.222 99 F HA 0.227 4.753 4.527 -0.000 0.000 0.285 99 F C 2.178 178.007 175.800 0.048 0.000 1.068 99 F CA 0.873 58.913 58.000 0.068 0.000 1.265 99 F CB -0.530 38.532 39.000 0.103 0.000 1.087 99 F HN 0.336 nan 8.300 nan 0.000 0.511 100 R N 0.516 121.178 120.500 0.270 0.000 3.322 100 R HA -0.167 4.173 4.340 -0.000 0.000 0.253 100 R C -2.381 173.993 176.300 0.124 0.000 0.987 100 R CA 0.693 56.889 56.100 0.159 0.000 0.666 100 R CB -3.598 26.760 30.300 0.096 0.000 1.072 100 R HN 0.342 nan 8.270 nan 0.000 0.447 101 P HA 0.165 nan 4.420 nan 0.000 0.269 101 P C 0.801 178.128 177.300 0.044 0.000 1.215 101 P CA 0.342 63.469 63.100 0.045 0.000 0.780 101 P CB 0.769 32.443 31.700 -0.043 0.000 0.898 102 T N -0.490 114.076 114.554 0.019 0.000 2.833 102 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 102 T C 0.669 175.385 174.700 0.027 0.000 1.054 102 T CA 1.358 63.471 62.100 0.023 0.000 1.135 102 T CB -0.091 68.785 68.868 0.013 0.000 0.869 102 T HN 0.596 nan 8.240 nan 0.000 0.466 103 E N -0.985 119.227 120.200 0.020 0.000 2.375 103 E HA 0.511 4.861 4.350 -0.000 0.000 0.280 103 E C -1.933 174.708 176.600 0.067 0.000 0.972 103 E CA -0.707 55.719 56.400 0.042 0.000 0.782 103 E CB 1.580 31.295 29.700 0.024 0.000 1.229 103 E HN -0.015 nan 8.360 nan 0.000 0.439 107 T N 4.086 118.692 114.554 0.086 0.000 2.791 107 T HA 0.859 5.209 4.350 -0.000 0.000 0.288 107 T C -0.059 174.696 174.700 0.092 0.000 0.999 107 T CA 0.068 62.214 62.100 0.077 0.000 0.952 107 T CB 1.636 70.530 68.868 0.044 0.000 0.938 107 T HN 1.192 nan 8.240 nan 0.000 0.444 108 A N 3.907 126.802 122.820 0.124 0.000 2.515 108 A HA 0.943 5.263 4.320 -0.000 0.000 0.296 108 A C -1.077 176.532 177.584 0.042 0.000 1.094 108 A CA -0.995 51.145 52.037 0.172 0.000 0.718 108 A CB 1.480 20.674 19.000 0.322 0.000 1.307 108 A HN 0.812 nan 8.150 nan 0.000 0.408 109 N N -0.317 118.419 118.700 0.060 0.000 2.367 109 N HA 0.634 5.374 4.740 -0.000 0.000 0.278 109 N C -1.173 174.323 175.510 -0.022 0.000 1.117 109 N CA 0.157 53.096 53.050 -0.185 0.000 0.867 109 N CB 1.833 40.219 38.487 -0.167 0.000 1.649 109 N HN 1.130 nan 8.380 nan 0.000 0.479 110 S N 0.312 115.944 115.700 -0.112 0.000 2.638 110 S HA 0.522 4.992 4.470 -0.000 0.000 0.274 110 S C 0.344 174.904 174.600 -0.066 0.000 1.157 110 S CA -0.877 57.241 58.200 -0.137 0.000 0.826 110 S CB 2.595 65.528 63.200 -0.445 0.000 1.139 110 S HN 0.572 nan 8.310 nan 0.000 0.474 111 R N 0.285 120.740 120.500 -0.074 0.000 2.119 111 R HA 0.266 4.606 4.340 -0.000 0.000 0.222 111 R C -0.086 176.220 176.300 0.010 0.000 1.088 111 R CA 0.740 56.823 56.100 -0.027 0.000 0.984 111 R CB -0.091 30.192 30.300 -0.028 0.000 0.884 111 R HN 0.541 nan 8.270 nan 0.000 0.447 112 N N -0.293 118.409 118.700 0.003 0.000 2.357 112 N HA 0.380 5.120 4.740 -0.000 0.000 0.284 112 N C -1.871 173.681 175.510 0.070 0.000 1.236 112 N CA -0.630 52.449 53.050 0.049 0.000 0.774 112 N CB 2.548 41.046 38.487 0.018 0.000 1.534 112 N HN -0.151 nan 8.380 nan 0.000 0.478 113 L N 1.415 122.715 121.223 0.128 0.000 2.639 113 L HA 0.324 4.664 4.340 -0.000 0.000 0.264 113 L C 0.146 177.110 176.870 0.157 0.000 0.948 113 L CA -0.261 54.649 54.840 0.116 0.000 0.912 113 L CB 1.261 43.384 42.059 0.106 0.000 1.294 113 L HN 0.728 nan 8.230 nan 0.000 0.412 114 K N 2.495 122.840 120.400 -0.090 0.000 2.412 114 K HA 0.370 4.690 4.320 -0.000 0.000 0.202 114 K C 0.092 176.215 176.600 -0.795 0.000 1.102 114 K CA -0.339 55.791 56.287 -0.262 0.000 1.027 114 K CB 0.971 33.408 32.500 -0.104 0.000 0.931 114 K HN 0.324 nan 8.250 nan 0.000 0.557 115 K N 1.078 121.055 120.400 -0.704 0.000 2.525 115 K HA 0.357 4.677 4.320 -0.000 0.000 0.254 115 K C -2.219 174.130 176.600 -0.418 0.000 0.934 115 K CA -0.938 54.970 56.287 -0.631 0.000 0.802 115 K CB 1.893 34.218 32.500 -0.292 0.000 1.295 115 K HN 0.080 nan 8.250 nan 0.000 0.433 116 L N 3.280 124.318 121.223 -0.307 0.000 2.446 116 L HA 0.687 5.027 4.340 -0.000 0.000 0.268 116 L C -1.742 175.135 176.870 0.012 0.000 0.975 116 L CA -0.098 54.724 54.840 -0.030 0.000 0.848 116 L CB 1.710 43.901 42.059 0.221 0.000 1.225 116 L HN 0.697 nan 8.230 nan 0.000 0.410 117 A N 4.336 127.159 122.820 0.005 0.000 2.330 117 A HA 0.969 5.289 4.320 -0.000 0.000 0.313 117 A C -0.800 176.796 177.584 0.020 0.000 1.124 117 A CA 0.037 52.079 52.037 0.008 0.000 0.774 117 A CB 1.284 20.277 19.000 -0.012 0.000 1.198 117 A HN 1.121 nan 8.150 nan 0.000 0.465 118 A N 1.646 124.481 122.820 0.025 0.000 2.356 118 A HA 0.859 5.179 4.320 -0.000 0.000 0.310 118 A C -0.218 177.375 177.584 0.014 0.000 1.075 118 A CA 0.087 52.136 52.037 0.021 0.000 0.746 118 A CB 1.240 20.254 19.000 0.024 0.000 1.221 118 A HN 2.256 nan 8.150 nan 0.000 0.443 119 A N 1.751 124.580 122.820 0.014 0.000 2.356 119 A HA 0.932 5.252 4.320 -0.000 0.000 0.310 119 A C 0.626 178.225 177.584 0.026 0.000 1.075 119 A CA 0.303 52.350 52.037 0.016 0.000 0.746 119 A CB 0.754 19.763 19.000 0.014 0.000 1.221 119 A HN 2.895 nan 8.150 nan 0.000 0.443 120 G N 0.743 109.559 108.800 0.026 0.000 2.527 120 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.227 120 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.227 120 G C 0.169 175.089 174.900 0.033 0.000 1.291 120 G CA -0.125 44.998 45.100 0.038 0.000 0.904 120 G HN 1.611 nan 8.290 nan 0.000 0.577 121 S N 1.707 117.435 115.700 0.047 0.000 3.072 121 S HA 0.551 5.021 4.470 -0.000 0.000 0.306 121 S C 0.564 175.176 174.600 0.020 0.000 1.207 121 S CA 0.736 58.960 58.200 0.041 0.000 1.008 121 S CB -0.176 63.060 63.200 0.059 0.000 1.390 121 S HN 1.448 nan 8.310 nan 0.000 0.523 122 T N -0.016 114.546 114.554 0.013 0.000 2.903 122 T HA 0.537 4.886 4.350 -0.000 0.000 0.299 122 T C -1.119 173.609 174.700 0.046 0.000 1.093 122 T CA -0.856 61.245 62.100 0.002 0.000 1.002 122 T CB 1.571 70.428 68.868 -0.018 0.000 1.127 122 T HN 0.530 nan 8.240 nan 0.000 0.488 123 H N 0.861 119.911 119.070 -0.033 0.000 2.970 123 H HA 0.619 5.175 4.556 -0.000 0.000 0.315 123 H C -1.477 173.859 175.328 0.013 0.000 0.992 123 H CA -0.756 55.288 56.048 -0.007 0.000 1.363 123 H CB 1.105 30.868 29.762 0.001 0.000 1.532 123 H HN 0.603 nan 8.280 nan 0.000 0.514 124 V N 5.630 125.616 119.914 0.120 0.000 2.328 124 V HA 0.220 4.340 4.120 -0.000 0.000 0.278 124 V C -0.228 176.008 176.094 0.236 0.000 1.021 124 V CA -0.895 61.507 62.300 0.170 0.000 0.838 124 V CB 0.949 32.840 31.823 0.113 0.000 0.999 124 V HN 0.797 nan 8.190 nan 0.000 0.447 125 N N 5.267 124.163 118.700 0.326 0.000 2.437 125 N HA 0.407 5.147 4.740 -0.000 0.000 0.259 125 N C -0.713 175.024 175.510 0.378 0.000 0.983 125 N CA -0.518 52.774 53.050 0.403 0.000 0.937 125 N CB 2.085 40.773 38.487 0.336 0.000 1.122 125 N HN 0.408 nan 8.380 nan 0.000 0.499 126 I N 2.935 123.769 120.570 0.441 0.000 2.269 126 I HA 0.128 4.298 4.170 -0.000 0.000 0.293 126 I C 1.045 177.375 176.117 0.355 0.000 1.106 126 I CA -0.251 61.288 61.300 0.398 0.000 1.248 126 I CB -0.091 38.110 38.000 0.335 0.000 1.444 126 I HN 0.259 nan 8.210 nan 0.000 0.497 127 N N 2.938 121.775 118.700 0.229 0.000 2.422 127 N HA -0.033 4.706 4.740 -0.000 0.000 0.181 127 N C 0.789 176.348 175.510 0.081 0.000 1.080 127 N CA 0.199 53.312 53.050 0.105 0.000 0.893 127 N CB 0.584 39.069 38.487 -0.004 0.000 0.973 127 N HN 0.603 nan 8.380 nan 0.000 0.456 128 S N 0.161 115.910 115.700 0.081 0.000 2.704 128 S HA 0.633 5.102 4.470 -0.000 0.000 0.305 128 S C -2.935 171.689 174.600 0.040 0.000 1.107 128 S CA -1.518 56.705 58.200 0.037 0.000 0.993 128 S CB 2.154 65.349 63.200 -0.010 0.000 1.110 128 S HN -0.235 nan 8.310 nan 0.000 0.534 129 P HA 0.326 nan 4.420 nan 0.000 0.268 129 P C -1.080 176.191 177.300 -0.048 0.000 1.205 129 P CA -0.241 62.849 63.100 -0.018 0.000 0.771 129 P CB 0.292 31.978 31.700 -0.023 0.000 0.858 130 L N 2.839 123.981 121.223 -0.136 0.000 2.354 130 L HA 0.670 5.010 4.340 -0.000 0.000 0.269 130 L C -1.013 175.674 176.870 -0.305 0.000 1.005 130 L CA -0.347 54.382 54.840 -0.185 0.000 0.819 130 L CB 1.815 43.672 42.059 -0.337 0.000 1.311 130 L HN 0.257 nan 8.230 nan 0.000 0.423 131 Q N 3.349 123.039 119.800 -0.183 0.000 2.295 131 Q HA 0.785 5.125 4.340 -0.000 0.000 0.268 131 Q C -2.285 173.737 176.000 0.037 0.000 1.010 131 Q CA -0.390 55.289 55.803 -0.207 0.000 0.856 131 Q CB 2.207 30.869 28.738 -0.128 0.000 1.349 131 Q HN 1.004 nan 8.270 nan 0.000 0.412 132 A N 2.641 125.555 122.820 0.157 0.000 2.594 132 A HA 0.405 4.724 4.320 -0.000 0.000 0.296 132 A C 0.060 177.837 177.584 0.322 0.000 1.056 132 A CA -0.016 52.210 52.037 0.316 0.000 0.693 132 A CB 1.461 20.767 19.000 0.509 0.000 1.278 132 A HN 0.760 nan 8.150 nan 0.000 0.408 133 E N 0.904 121.222 120.200 0.197 0.000 2.023 133 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 133 E C 0.268 176.976 176.600 0.180 0.000 1.003 133 E CA 2.269 58.760 56.400 0.151 0.000 0.809 133 E CB 0.086 29.838 29.700 0.087 0.000 0.755 133 E HN 0.684 nan 8.360 nan 0.000 0.449 134 E N -1.220 119.074 120.200 0.156 0.000 2.272 134 E HA 0.399 4.749 4.350 -0.000 0.000 0.269 134 E C -1.495 175.166 176.600 0.100 0.000 0.877 134 E CA -0.702 55.760 56.400 0.103 0.000 0.755 134 E CB 1.891 31.610 29.700 0.031 0.000 1.192 134 E HN 0.060 nan 8.360 nan 0.000 0.422 135 F N 1.572 121.415 119.950 -0.178 0.000 2.565 135 F HA 0.341 4.868 4.527 -0.000 0.000 0.313 135 F C -1.042 174.619 175.800 -0.232 0.000 1.091 135 F CA -0.578 57.259 58.000 -0.272 0.000 0.915 135 F CB 1.866 40.449 39.000 -0.694 0.000 1.208 135 F HN 0.365 nan 8.300 nan 0.000 0.453 136 E N 3.938 123.882 120.200 -0.425 0.000 2.255 136 E HA 0.661 5.011 4.350 -0.000 0.000 0.256 136 E C -1.804 174.722 176.600 -0.124 0.000 0.887 136 E CA -0.826 55.463 56.400 -0.184 0.000 0.782 136 E CB 1.421 31.003 29.700 -0.195 0.000 1.214 136 E HN 0.758 nan 8.360 nan 0.000 0.417 137 A N 3.395 126.305 122.820 0.151 0.000 2.260 137 A HA 0.712 5.032 4.320 -0.000 0.000 0.314 137 A C -0.012 177.620 177.584 0.081 0.000 1.257 137 A CA -0.128 52.055 52.037 0.244 0.000 0.871 137 A CB 1.224 20.468 19.000 0.408 0.000 1.166 137 A HN 0.557 nan 8.150 nan 0.000 0.522 138 G N 1.151 109.987 108.800 0.061 0.000 2.544 138 G HA2 0.555 4.515 3.960 -0.000 0.000 0.313 138 G HA3 0.555 4.515 3.960 -0.000 0.000 0.313 138 G C -1.495 173.426 174.900 0.035 0.000 1.316 138 G CA -0.310 44.803 45.100 0.022 0.000 0.944 138 G HN 0.755 nan 8.290 nan 0.000 0.489 139 L N 2.465 123.703 121.223 0.026 0.000 2.376 139 L HA 0.835 5.175 4.340 -0.000 0.000 0.275 139 L C -0.169 176.706 176.870 0.009 0.000 0.987 139 L CA -0.792 54.062 54.840 0.023 0.000 0.828 139 L CB 1.836 43.913 42.059 0.031 0.000 1.249 139 L HN 0.684 nan 8.230 nan 0.000 0.409 140 A N 3.802 126.626 122.820 0.007 0.000 2.310 140 A HA 0.907 5.227 4.320 -0.000 0.000 0.304 140 A C 0.242 177.830 177.584 0.006 0.000 1.231 140 A CA 0.288 52.328 52.037 0.004 0.000 0.799 140 A CB 0.428 19.430 19.000 0.003 0.000 1.162 140 A HN 1.583 nan 8.150 nan 0.000 0.486 141 G N 0.622 109.425 108.800 0.004 0.000 2.384 141 G HA2 0.060 4.020 3.960 -0.000 0.000 0.204 141 G HA3 0.060 4.020 3.960 -0.000 0.000 0.204 141 G C 0.249 175.151 174.900 0.003 0.000 1.237 141 G CA -0.109 44.995 45.100 0.006 0.000 1.060 141 G HN 1.178 nan 8.290 nan 0.000 0.514 142 S N 1.185 116.888 115.700 0.005 0.000 2.602 142 S HA 0.522 4.992 4.470 -0.000 0.000 0.246 142 S C 1.055 175.651 174.600 -0.006 0.000 1.009 142 S CA 0.614 58.814 58.200 0.001 0.000 1.052 142 S CB 0.078 63.282 63.200 0.007 0.000 0.778 142 S HN 1.220 nan 8.310 nan 0.000 0.455 143 G N 1.162 109.955 108.800 -0.012 0.000 2.563 143 G HA2 0.691 4.651 3.960 -0.000 0.000 0.283 143 G HA3 0.691 4.651 3.960 -0.000 0.000 0.283 143 G C -0.441 174.410 174.900 -0.081 0.000 1.309 143 G CA -0.509 44.573 45.100 -0.031 0.000 1.022 143 G HN 0.403 nan 8.290 nan 0.000 0.501 144 I N -0.543 119.931 120.570 -0.159 0.000 2.686 144 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 144 I C -0.917 175.018 176.117 -0.303 0.000 1.114 144 I CA -0.515 60.617 61.300 -0.280 0.000 1.038 144 I CB 2.558 40.256 38.000 -0.503 0.000 1.238 144 I HN 0.181 nan 8.210 nan 0.000 0.420 145 I N 5.119 125.508 120.570 -0.302 0.000 2.499 145 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 145 I C -1.075 174.645 176.117 -0.661 0.000 1.048 145 I CA -0.464 60.636 61.300 -0.335 0.000 1.062 145 I CB 2.084 39.967 38.000 -0.195 0.000 1.238 145 I HN 0.582 nan 8.210 nan 0.000 0.426 146 Q N 5.659 125.138 119.800 -0.535 0.000 2.289 146 Q HA 0.515 4.855 4.340 -0.000 0.000 0.270 146 Q C -1.784 174.007 176.000 -0.348 0.000 1.038 146 Q CA -0.827 54.557 55.803 -0.697 0.000 0.812 146 Q CB 2.319 30.686 28.738 -0.618 0.000 1.300 146 Q HN 0.325 nan 8.270 nan 0.000 0.427 147 F N 2.984 122.655 119.950 -0.464 0.000 2.334 147 F HA 0.292 4.819 4.527 -0.000 0.000 0.365 147 F C 1.263 176.973 175.800 -0.151 0.000 1.124 147 F CA -0.810 57.072 58.000 -0.196 0.000 1.166 147 F CB 0.132 39.063 39.000 -0.116 0.000 1.355 147 F HN 0.669 nan 8.300 nan 0.000 0.532 148 H N -0.260 118.905 119.070 0.159 0.000 2.491 148 H HA -0.052 4.504 4.556 -0.000 0.000 0.290 148 H C 0.431 175.829 175.328 0.118 0.000 1.050 148 H CA 1.038 57.157 56.048 0.119 0.000 1.309 148 H CB 0.489 30.311 29.762 0.101 0.000 1.392 148 H HN 0.421 nan 8.280 nan 0.000 0.554 149 D N -0.070 120.463 120.400 0.221 0.000 2.654 149 D HA 0.072 4.712 4.640 -0.000 0.000 0.255 149 D C -0.150 176.227 176.300 0.129 0.000 1.101 149 D CA -0.371 53.720 54.000 0.151 0.000 1.116 149 D CB 1.310 42.176 40.800 0.110 0.000 1.348 149 D HN 0.087 nan 8.370 nan 0.000 0.609 150 T N -1.081 113.543 114.554 0.117 0.000 2.946 150 T HA 0.448 4.798 4.350 -0.000 0.000 0.312 150 T C -0.055 174.661 174.700 0.027 0.000 1.066 150 T CA -0.448 61.739 62.100 0.145 0.000 1.138 150 T CB 0.401 69.349 68.868 0.135 0.000 1.014 150 T HN 0.441 nan 8.240 nan 0.000 0.544 151 A N 2.851 125.678 122.820 0.012 0.000 2.457 151 A HA 0.618 4.937 4.320 -0.000 0.000 0.283 151 A C -0.067 177.212 177.584 -0.507 0.000 1.166 151 A CA -0.851 51.011 52.037 -0.292 0.000 0.740 151 A CB 1.330 20.286 19.000 -0.073 0.000 1.181 151 A HN 0.803 nan 8.150 nan 0.000 0.446 152 S N 1.453 116.669 115.700 -0.807 0.000 2.472 152 S HA 0.913 5.382 4.470 -0.000 0.000 0.303 152 S C -0.922 173.102 174.600 -0.960 0.000 1.099 152 S CA -0.170 57.675 58.200 -0.593 0.000 1.077 152 S CB 0.508 63.561 63.200 -0.245 0.000 1.031 152 S HN 0.511 nan 8.310 nan 0.000 0.487 153 F N -0.596 119.397 119.950 0.072 0.000 2.711 153 F HA 0.435 4.962 4.527 -0.000 0.000 0.313 153 F C 1.215 177.054 175.800 0.064 0.000 1.141 153 F CA -1.009 57.031 58.000 0.067 0.000 0.941 153 F CB 1.028 40.077 39.000 0.081 0.000 1.349 153 F HN 0.400 nan 8.300 nan 0.000 0.464 154 T N -0.842 113.873 114.554 0.267 0.000 2.953 154 T HA 0.125 4.475 4.350 -0.000 0.000 0.247 154 T C 0.017 174.800 174.700 0.139 0.000 1.029 154 T CA 0.780 62.974 62.100 0.156 0.000 1.144 154 T CB -0.098 68.834 68.868 0.106 0.000 0.870 154 T HN 0.276 nan 8.240 nan 0.000 0.446 155 N N 1.413 120.195 118.700 0.137 0.000 2.448 155 N HA 0.514 5.254 4.740 -0.000 0.000 0.279 155 N C -1.761 173.763 175.510 0.022 0.000 1.025 155 N CA -0.529 52.559 53.050 0.063 0.000 0.898 155 N CB 2.073 40.576 38.487 0.026 0.000 1.303 155 N HN 0.106 nan 8.380 nan 0.000 0.495 156 L N 1.403 122.610 121.223 -0.026 0.000 2.313 156 L HA 0.547 4.887 4.340 -0.000 0.000 0.283 156 L C -0.371 176.422 176.870 -0.128 0.000 1.013 156 L CA -0.349 54.403 54.840 -0.146 0.000 0.816 156 L CB 0.960 42.931 42.059 -0.148 0.000 1.236 156 L HN 0.383 nan 8.230 nan 0.000 0.419 157 K N 6.005 126.339 120.400 -0.110 0.000 2.323 157 K HA 0.628 4.948 4.320 -0.000 0.000 0.259 157 K C -1.568 174.963 176.600 -0.115 0.000 0.947 157 K CA -0.535 55.681 56.287 -0.118 0.000 0.819 157 K CB 1.118 33.562 32.500 -0.093 0.000 1.109 157 K HN 0.725 nan 8.250 nan 0.000 0.429 158 I N 3.867 124.331 120.570 -0.176 0.000 2.410 158 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 158 I C -0.649 175.391 176.117 -0.128 0.000 1.009 158 I CA -0.642 60.539 61.300 -0.198 0.000 1.111 158 I CB 1.898 39.648 38.000 -0.416 0.000 1.262 158 I HN 0.525 nan 8.210 nan 0.000 0.443 159 E N 7.386 127.541 120.200 -0.076 0.000 2.176 159 E HA 0.622 4.972 4.350 -0.000 0.000 0.267 159 E C -1.019 175.564 176.600 -0.028 0.000 0.893 159 E CA -0.602 55.769 56.400 -0.048 0.000 0.761 159 E CB 2.865 32.541 29.700 -0.039 0.000 1.133 159 E HN 0.463 nan 8.360 nan 0.000 0.409 160 I N 2.043 122.600 120.570 -0.022 0.000 2.447 160 I HA 0.451 4.620 4.170 -0.000 0.000 0.287 160 I C -0.649 175.463 176.117 -0.008 0.000 1.023 160 I CA -0.821 60.473 61.300 -0.009 0.000 1.083 160 I CB 1.875 39.872 38.000 -0.006 0.000 1.245 160 I HN 0.483 nan 8.210 nan 0.000 0.434 161 A N 5.128 127.944 122.820 -0.006 0.000 2.293 161 A HA 0.916 5.236 4.320 -0.000 0.000 0.312 161 A C 0.174 177.756 177.584 -0.004 0.000 1.309 161 A CA 0.059 52.093 52.037 -0.006 0.000 0.839 161 A CB 0.726 19.722 19.000 -0.007 0.000 1.155 161 A HN 1.072 nan 8.150 nan 0.000 0.501 162 G N 0.342 109.139 108.800 -0.005 0.000 2.280 162 G HA2 0.157 4.117 3.960 -0.000 0.000 0.277 162 G HA3 0.157 4.117 3.960 -0.000 0.000 0.277 162 G C 0.153 175.049 174.900 -0.006 0.000 1.288 162 G CA -0.078 45.020 45.100 -0.004 0.000 1.075 162 G HN 0.979 nan 8.290 nan 0.000 0.480 163 S N 0.859 116.556 115.700 -0.005 0.000 2.573 163 S HA 0.508 4.978 4.470 -0.000 0.000 0.244 163 S C 1.099 175.693 174.600 -0.010 0.000 0.984 163 S CA 0.553 58.749 58.200 -0.008 0.000 1.001 163 S CB 0.174 63.371 63.200 -0.005 0.000 0.788 163 S HN 1.201 nan 8.310 nan 0.000 0.456 164 G N 1.011 109.805 108.800 -0.011 0.000 2.588 164 G HA2 0.419 4.379 3.960 -0.000 0.000 0.278 164 G HA3 0.419 4.379 3.960 -0.000 0.000 0.278 164 G C -0.762 174.125 174.900 -0.022 0.000 1.307 164 G CA -0.294 44.795 45.100 -0.018 0.000 1.016 164 G HN 0.261 nan 8.290 nan 0.000 0.503 165 D N -1.120 119.258 120.400 -0.037 0.000 2.879 165 D HA 0.378 5.018 4.640 -0.000 0.000 0.236 165 D C -1.671 174.607 176.300 -0.038 0.000 1.171 165 D CA -0.149 53.826 54.000 -0.042 0.000 0.868 165 D CB 2.647 43.399 40.800 -0.080 0.000 1.598 165 D HN 0.165 nan 8.370 nan 0.000 0.497 166 F N 1.916 121.759 119.950 -0.179 0.000 2.520 166 F HA 0.544 5.071 4.527 -0.000 0.000 0.322 166 F C -1.502 174.126 175.800 -0.287 0.000 1.103 166 F CA -0.482 57.368 58.000 -0.251 0.000 0.926 166 F CB 1.464 40.322 39.000 -0.236 0.000 1.154 166 F HN 0.055 nan 8.300 nan 0.000 0.453 167 V N 4.195 123.602 119.914 -0.844 0.000 2.638 167 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 167 V C -0.337 175.243 176.094 -0.856 0.000 1.052 167 V CA -0.539 61.382 62.300 -0.631 0.000 0.885 167 V CB 1.717 33.235 31.823 -0.509 0.000 0.999 167 V HN 1.055 nan 8.190 nan 0.000 0.424 168 G N 1.944 110.450 108.800 -0.489 0.000 2.562 168 G HA2 0.315 4.274 3.960 -0.000 0.000 0.298 168 G HA3 0.315 4.274 3.960 -0.000 0.000 0.298 168 G C -0.066 174.743 174.900 -0.152 0.000 1.499 168 G CA -0.419 44.533 45.100 -0.247 0.000 1.036 168 G HN 0.745 nan 8.290 nan 0.000 0.543 169 H N 1.000 120.062 119.070 -0.012 0.000 2.555 169 H HA 0.078 4.634 4.556 -0.000 0.000 0.269 169 H C 0.555 175.862 175.328 -0.035 0.000 0.988 169 H CA 0.716 56.758 56.048 -0.010 0.000 1.178 169 H CB 0.813 30.575 29.762 0.000 0.000 1.373 169 H HN 0.378 nan 8.280 nan 0.000 0.588 170 K N 1.153 121.583 120.400 0.051 0.000 3.084 170 K HA 0.315 4.634 4.320 -0.000 0.000 0.172 170 K C -0.984 175.455 176.600 -0.268 0.000 1.078 170 K CA -0.142 56.101 56.287 -0.073 0.000 0.875 170 K CB 1.855 34.442 32.500 0.146 0.000 1.064 170 K HN -0.158 nan 8.250 nan 0.000 0.597 171 V N 1.702 121.373 119.914 -0.406 0.000 2.435 171 V HA 0.408 4.528 4.120 -0.000 0.000 0.290 171 V C -0.938 174.815 176.094 -0.569 0.000 1.030 171 V CA -0.637 61.518 62.300 -0.241 0.000 0.881 171 V CB 0.730 32.605 31.823 0.086 0.000 0.983 171 V HN 0.331 nan 8.190 nan 0.000 0.445 172 Y N 3.621 123.972 120.300 0.084 0.000 2.331 172 Y HA 0.664 5.214 4.550 -0.000 0.000 0.326 172 Y C 0.062 176.010 175.900 0.080 0.000 1.020 172 Y CA -0.794 57.340 58.100 0.057 0.000 1.136 172 Y CB 1.901 40.361 38.460 0.001 0.000 1.157 172 Y HN 0.864 nan 8.280 nan 0.000 0.444 173 C N -0.029 119.405 119.300 0.223 0.000 3.311 173 C HA 0.581 5.041 4.460 -0.000 0.000 0.325 173 C C 0.836 175.909 174.990 0.138 0.000 1.352 173 C CA -0.795 58.346 59.018 0.207 0.000 1.308 173 C CB 1.973 29.883 27.740 0.283 0.000 1.619 173 C HN 0.762 nan 8.230 nan 0.000 0.469 174 E N 0.713 120.982 120.200 0.114 0.000 2.028 174 E HA 0.089 4.439 4.350 -0.000 0.000 0.190 174 E C 0.276 176.906 176.600 0.050 0.000 0.984 174 E CA 1.393 57.838 56.400 0.075 0.000 0.800 174 E CB 0.150 29.887 29.700 0.062 0.000 0.758 174 E HN 0.818 nan 8.360 nan 0.000 0.448 175 E N -0.269 119.955 120.200 0.040 0.000 2.248 175 E HA 0.446 4.796 4.350 -0.000 0.000 0.267 175 E C -1.088 175.495 176.600 -0.029 0.000 0.877 175 E CA -0.525 55.872 56.400 -0.004 0.000 0.759 175 E CB 2.348 32.038 29.700 -0.016 0.000 1.182 175 E HN -0.012 nan 8.360 nan 0.000 0.418 176 L N 3.463 124.630 121.223 -0.092 0.000 2.372 176 L HA 0.445 4.785 4.340 -0.000 0.000 0.274 176 L C -1.465 175.224 176.870 -0.301 0.000 0.988 176 L CA -0.645 54.095 54.840 -0.167 0.000 0.833 176 L CB 0.987 42.955 42.059 -0.152 0.000 1.236 176 L HN 0.439 nan 8.230 nan 0.000 0.410 177 N N 3.953 122.489 118.700 -0.273 0.000 2.444 177 N HA 0.498 5.238 4.740 -0.000 0.000 0.262 177 N C -0.432 174.876 175.510 -0.335 0.000 0.974 177 N CA -0.299 52.568 53.050 -0.304 0.000 0.933 177 N CB 2.240 40.618 38.487 -0.182 0.000 1.137 177 N HN 0.745 nan 8.380 nan 0.000 0.498 178 G N 0.775 109.303 108.800 -0.452 0.000 2.478 178 G HA2 0.375 4.335 3.960 -0.000 0.000 0.317 178 G HA3 0.375 4.335 3.960 -0.000 0.000 0.317 178 G C -0.741 174.112 174.900 -0.078 0.000 1.259 178 G CA -0.203 44.745 45.100 -0.253 0.000 0.933 178 G HN 0.381 nan 8.290 nan 0.000 0.478 182 G N 0.205 108.999 108.800 -0.009 0.000 2.343 182 G HA2 0.398 4.358 3.960 -0.000 0.000 0.562 182 G HA3 0.398 4.358 3.960 -0.000 0.000 0.562 182 G C -0.070 174.822 174.900 -0.013 0.000 1.269 182 G CA -0.174 44.920 45.100 -0.010 0.000 1.011 182 G HN 1.561 nan 8.290 nan 0.000 0.498 183 S N 1.450 117.142 115.700 -0.013 0.000 3.812 183 S HA 0.371 4.841 4.470 -0.000 0.000 0.195 183 S C 0.582 175.172 174.600 -0.018 0.000 1.460 183 S CA 0.075 58.266 58.200 -0.016 0.000 1.052 183 S CB -0.793 62.399 63.200 -0.013 0.000 1.385 183 S HN 0.837 nan 8.310 nan 0.000 0.490 184 N N 0.102 118.789 118.700 -0.020 0.000 2.502 184 N HA 0.639 5.379 4.740 -0.000 0.000 0.280 184 N C -0.681 174.810 175.510 -0.030 0.000 1.223 184 N CA -0.701 52.337 53.050 -0.021 0.000 0.966 184 N CB 0.517 38.996 38.487 -0.014 0.000 1.203 184 N HN -0.049 nan 8.380 nan 0.000 0.565 185 T N -0.349 114.189 114.554 -0.028 0.000 2.912 185 T HA 0.519 4.869 4.350 -0.000 0.000 0.299 185 T C -0.716 173.971 174.700 -0.022 0.000 1.052 185 T CA -0.462 61.614 62.100 -0.039 0.000 0.996 185 T CB 0.741 69.586 68.868 -0.038 0.000 1.070 185 T HN 0.397 nan 8.240 nan 0.000 0.465 186 I N 2.480 123.022 120.570 -0.045 0.000 2.439 186 I HA 0.402 4.571 4.170 -0.000 0.000 0.285 186 I C -0.829 175.269 176.117 -0.033 0.000 1.021 186 I CA -0.987 60.308 61.300 -0.008 0.000 1.091 186 I CB 1.870 39.838 38.000 -0.053 0.000 1.242 186 I HN 0.286 nan 8.210 nan 0.000 0.439 187 V N 7.611 127.525 119.914 0.000 0.000 2.347 187 V HA 0.472 4.591 4.120 -0.000 0.000 0.280 187 V C 0.036 176.103 176.094 -0.045 0.000 1.021 187 V CA -0.351 61.921 62.300 -0.048 0.000 0.847 187 V CB 1.554 33.322 31.823 -0.092 0.000 0.990 187 V HN 0.503 nan 8.190 nan 0.000 0.444 188 L N 3.797 125.018 121.223 -0.003 0.000 2.319 188 L HA 1.007 5.347 4.340 -0.000 0.000 0.267 188 L C 0.421 177.326 176.870 0.058 0.000 1.011 188 L CA -0.397 54.462 54.840 0.031 0.000 0.818 188 L CB 2.435 44.531 42.059 0.063 0.000 1.316 188 L HN 0.766 nan 8.230 nan 0.000 0.432 189 G N -0.452 108.371 108.800 0.038 0.000 2.718 189 G HA2 0.650 4.610 3.960 -0.000 0.000 0.295 189 G HA3 0.650 4.610 3.960 -0.000 0.000 0.295 189 G C -0.645 174.191 174.900 -0.107 0.000 1.421 189 G CA 0.109 45.229 45.100 0.035 0.000 0.902 189 G HN 1.007 nan 8.290 nan 0.000 0.501 190 G N -0.637 108.085 108.800 -0.130 0.000 2.395 190 G HA2 0.503 4.463 3.960 -0.000 0.000 0.201 190 G HA3 0.503 4.463 3.960 -0.000 0.000 0.201 190 G C 0.014 174.867 174.900 -0.080 0.000 1.206 190 G CA 0.552 45.453 45.100 -0.331 0.000 1.210 190 G HN 2.414 nan 8.290 nan 0.000 0.557 191 T N -2.809 111.726 114.554 -0.032 0.000 2.909 191 T HA 0.768 5.117 4.350 -0.000 0.000 0.299 191 T C -1.046 173.721 174.700 0.111 0.000 1.073 191 T CA -0.182 61.988 62.100 0.117 0.000 0.999 191 T CB 2.223 71.225 68.868 0.223 0.000 1.098 191 T HN 1.653 nan 8.240 nan 0.000 0.477 192 V N 2.082 122.061 119.914 0.107 0.000 2.777 192 V HA 0.646 4.766 4.120 -0.000 0.000 0.306 192 V C 1.179 177.326 176.094 0.087 0.000 1.112 192 V CA -0.325 62.032 62.300 0.095 0.000 0.917 192 V CB 1.817 33.689 31.823 0.082 0.000 1.018 192 V HN 1.189 nan 8.190 nan 0.000 0.426 193 G N 4.396 113.240 108.800 0.073 0.000 2.679 193 G HA2 0.101 4.061 3.960 -0.000 0.000 0.214 193 G HA3 0.101 4.061 3.960 -0.000 0.000 0.214 193 G C 0.402 175.327 174.900 0.041 0.000 1.315 193 G CA 0.482 45.617 45.100 0.058 0.000 0.836 193 G HN 0.549 nan 8.290 nan 0.000 0.580 194 I N 1.178 121.759 120.570 0.019 0.000 2.378 194 I HA 0.582 4.752 4.170 -0.000 0.000 0.291 194 I C -0.300 175.792 176.117 -0.041 0.000 0.992 194 I CA -0.703 60.593 61.300 -0.005 0.000 1.154 194 I CB 2.113 40.105 38.000 -0.015 0.000 1.315 194 I HN 0.257 nan 8.210 nan 0.000 0.448 195 A N 5.639 128.427 122.820 -0.052 0.000 2.343 195 A HA 0.619 4.939 4.320 -0.000 0.000 0.308 195 A C -0.784 176.686 177.584 -0.190 0.000 1.092 195 A CA -0.496 51.451 52.037 -0.151 0.000 0.751 195 A CB 1.365 20.336 19.000 -0.049 0.000 1.203 195 A HN 0.768 nan 8.150 nan 0.000 0.452 196 E N 2.503 122.488 120.200 -0.359 0.000 2.216 196 E HA 0.605 4.954 4.350 -0.000 0.000 0.260 196 E C -1.935 174.406 176.600 -0.433 0.000 0.880 196 E CA -0.343 55.901 56.400 -0.260 0.000 0.765 196 E CB 0.870 30.473 29.700 -0.163 0.000 1.174 196 E HN 0.463 nan 8.360 nan 0.000 0.417 197 F N 2.255 122.177 119.950 -0.046 0.000 2.482 197 F HA 0.363 4.890 4.527 -0.000 0.000 0.331 197 F C 0.238 176.010 175.800 -0.046 0.000 1.115 197 F CA -0.647 57.321 58.000 -0.054 0.000 0.955 197 F CB 2.340 41.306 39.000 -0.057 0.000 1.136 197 F HN 0.255 nan 8.300 nan 0.000 0.452 198 S N 5.175 120.955 115.700 0.132 0.000 2.669 198 S HA 0.691 5.161 4.470 -0.000 0.000 0.315 198 S C -0.889 173.749 174.600 0.062 0.000 1.106 198 S CA -0.429 57.811 58.200 0.067 0.000 1.107 198 S CB -0.006 63.204 63.200 0.017 0.000 0.990 198 S HN 0.496 nan 8.310 nan 0.000 0.471 199 I N 3.876 124.473 120.570 0.045 0.000 2.404 199 I HA 0.627 4.797 4.170 -0.000 0.000 0.293 199 I C 0.003 176.123 176.117 0.005 0.000 0.992 199 I CA -0.825 60.487 61.300 0.019 0.000 1.149 199 I CB 1.858 39.856 38.000 -0.002 0.000 1.315 199 I HN 0.693 nan 8.210 nan 0.000 0.446 200 A N 4.920 127.739 122.820 -0.000 0.000 2.310 200 A HA 0.869 5.189 4.320 -0.000 0.000 0.304 200 A C 0.185 177.765 177.584 -0.008 0.000 1.231 200 A CA 0.142 52.176 52.037 -0.004 0.000 0.799 200 A CB 0.902 19.899 19.000 -0.004 0.000 1.162 200 A HN 1.103 nan 8.150 nan 0.000 0.486 201 G N 0.881 109.675 108.800 -0.009 0.000 2.451 201 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.208 201 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.208 201 G C 0.304 175.194 174.900 -0.016 0.000 1.248 201 G CA -0.067 45.026 45.100 -0.011 0.000 0.989 201 G HN 1.314 nan 8.290 nan 0.000 0.559 202 S N 1.378 117.067 115.700 -0.018 0.000 2.526 202 S HA 0.522 4.991 4.470 -0.000 0.000 0.247 202 S C 1.026 175.607 174.600 -0.032 0.000 1.076 202 S CA 0.566 58.752 58.200 -0.024 0.000 1.105 202 S CB 0.211 63.399 63.200 -0.019 0.000 0.793 202 S HN 1.391 nan 8.310 nan 0.000 0.458 203 G N 1.298 110.077 108.800 -0.035 0.000 2.554 203 G HA2 0.368 4.328 3.960 -0.000 0.000 0.238 203 G HA3 0.368 4.328 3.960 -0.000 0.000 0.238 203 G C -0.334 174.523 174.900 -0.072 0.000 1.259 203 G CA 0.107 45.179 45.100 -0.046 0.000 0.843 203 G HN 0.296 nan 8.290 nan 0.000 0.582 204 T N 0.076 114.578 114.554 -0.086 0.000 2.841 204 T HA 0.479 4.829 4.350 -0.000 0.000 0.283 204 T C -0.536 174.064 174.700 -0.167 0.000 1.000 204 T CA -0.348 61.681 62.100 -0.117 0.000 0.977 204 T CB 1.957 70.772 68.868 -0.089 0.000 0.979 204 T HN 0.321 nan 8.240 nan 0.000 0.446 205 V N 4.384 124.151 119.914 -0.245 0.000 2.409 205 V HA 0.451 4.571 4.120 -0.000 0.000 0.290 205 V C -0.293 175.615 176.094 -0.309 0.000 1.017 205 V CA -0.882 61.214 62.300 -0.340 0.000 0.841 205 V CB 1.348 32.790 31.823 -0.634 0.000 1.003 205 V HN 0.649 nan 8.190 nan 0.000 0.426 206 R N 4.073 124.440 120.500 -0.221 0.000 2.280 206 R HA 0.629 4.969 4.340 -0.000 0.000 0.326 206 R C 0.319 176.533 176.300 -0.142 0.000 1.080 206 R CA -0.134 55.846 56.100 -0.200 0.000 1.002 206 R CB 1.283 31.526 30.300 -0.095 0.000 1.136 206 R HN 0.752 nan 8.270 nan 0.000 0.509 207 A N 2.386 125.089 122.820 -0.194 0.000 2.594 207 A HA 0.194 4.514 4.320 -0.000 0.000 0.292 207 A C 0.514 178.151 177.584 0.088 0.000 1.026 207 A CA -0.350 51.661 52.037 -0.042 0.000 0.983 207 A CB -0.067 18.910 19.000 -0.039 0.000 1.233 207 A HN 0.426 nan 8.150 nan 0.000 0.519 208 F N 0.817 120.821 119.950 0.090 0.000 2.250 208 F HA -0.117 4.410 4.527 -0.000 0.000 0.301 208 F C 1.138 177.021 175.800 0.140 0.000 1.077 208 F CA 1.476 59.563 58.000 0.145 0.000 1.348 208 F CB 0.039 39.106 39.000 0.112 0.000 1.040 208 F HN 0.272 nan 8.300 nan 0.000 0.509 209 D N -1.619 118.935 120.400 0.256 0.000 2.328 209 D HA 0.029 4.669 4.640 -0.000 0.000 0.221 209 D C 0.072 176.419 176.300 0.077 0.000 1.072 209 D CA 0.309 54.386 54.000 0.129 0.000 0.850 209 D CB -0.204 40.664 40.800 0.114 0.000 0.922 209 D HN 0.091 nan 8.370 nan 0.000 0.516 210 C N 1.554 120.925 119.300 0.119 0.000 2.271 210 C HA 0.442 4.902 4.460 -0.000 0.000 0.323 210 C C 0.823 175.899 174.990 0.142 0.000 1.245 210 C CA -0.317 58.757 59.018 0.092 0.000 1.548 210 C CB -0.727 27.072 27.740 0.097 0.000 2.214 210 C HN 0.112 nan 8.230 nan 0.000 0.477 214 E N 0.447 120.675 120.200 0.047 0.000 2.308 214 E HA 0.548 4.898 4.350 -0.000 0.000 0.275 214 E C -1.437 175.177 176.600 0.024 0.000 0.890 214 E CA -0.844 55.567 56.400 0.019 0.000 0.754 214 E CB 3.149 32.853 29.700 0.007 0.000 1.207 214 E HN -0.071 nan 8.360 nan 0.000 0.426 215 L N 2.036 123.265 121.223 0.010 0.000 2.381 215 L HA 0.476 4.816 4.340 -0.000 0.000 0.274 215 L C -1.167 175.711 176.870 0.013 0.000 0.988 215 L CA -0.228 54.634 54.840 0.037 0.000 0.824 215 L CB 1.696 43.789 42.059 0.057 0.000 1.263 215 L HN 0.628 nan 8.230 nan 0.000 0.410 216 E N 4.883 125.098 120.200 0.026 0.000 2.224 216 E HA 0.692 5.041 4.350 -0.000 0.000 0.265 216 E C -1.632 174.999 176.600 0.051 0.000 0.878 216 E CA -0.672 55.736 56.400 0.014 0.000 0.759 216 E CB 1.403 31.096 29.700 -0.011 0.000 1.164 216 E HN 0.890 nan 8.360 nan 0.000 0.414 217 C N 1.226 120.558 119.300 0.055 0.000 3.086 217 C HA 0.880 5.340 4.460 -0.000 0.000 0.311 217 C C -1.057 173.962 174.990 0.047 0.000 1.260 217 C CA -1.003 58.068 59.018 0.087 0.000 1.426 217 C CB 1.186 29.006 27.740 0.133 0.000 1.826 217 C HN 0.553 nan 8.230 nan 0.000 0.474 218 K N 1.579 122.008 120.400 0.048 0.000 2.507 218 K HA 0.808 5.128 4.320 -0.000 0.000 0.251 218 K C -1.687 174.927 176.600 0.024 0.000 0.943 218 K CA -0.352 55.950 56.287 0.026 0.000 0.794 218 K CB 1.306 33.816 32.500 0.016 0.000 1.188 218 K HN 0.824 nan 8.250 nan 0.000 0.428 219 I N 2.741 123.319 120.570 0.012 0.000 2.418 219 I HA 0.571 4.740 4.170 -0.000 0.000 0.287 219 I C -0.134 175.984 176.117 0.000 0.000 1.008 219 I CA -1.106 60.197 61.300 0.004 0.000 1.104 219 I CB 2.126 40.123 38.000 -0.006 0.000 1.264 219 I HN 0.819 nan 8.210 nan 0.000 0.438 220 A N 5.235 128.054 122.820 -0.001 0.000 2.399 220 A HA 0.879 5.199 4.320 -0.000 0.000 0.327 220 A C 0.257 177.838 177.584 -0.005 0.000 1.367 220 A CA 0.104 52.139 52.037 -0.003 0.000 0.842 220 A CB 0.401 19.400 19.000 -0.002 0.000 1.142 220 A HN 1.073 nan 8.150 nan 0.000 0.495 221 G N 0.315 109.112 108.800 -0.006 0.000 2.265 221 G HA2 0.123 4.083 3.960 -0.000 0.000 0.246 221 G HA3 0.123 4.083 3.960 -0.000 0.000 0.246 221 G C 0.202 175.096 174.900 -0.010 0.000 1.299 221 G CA -0.054 45.041 45.100 -0.008 0.000 1.117 221 G HN 0.904 nan 8.290 nan 0.000 0.485 222 S N 0.879 116.571 115.700 -0.013 0.000 2.574 222 S HA 0.503 4.973 4.470 -0.000 0.000 0.242 222 S C 1.090 175.676 174.600 -0.023 0.000 0.982 222 S CA 0.548 58.739 58.200 -0.015 0.000 0.977 222 S CB 0.232 63.425 63.200 -0.013 0.000 0.814 222 S HN 1.293 nan 8.310 nan 0.000 0.464 223 G N 1.317 110.101 108.800 -0.027 0.000 2.664 223 G HA2 0.334 4.294 3.960 -0.000 0.000 0.242 223 G HA3 0.334 4.294 3.960 -0.000 0.000 0.242 223 G C -0.765 174.102 174.900 -0.054 0.000 1.225 223 G CA -0.084 44.990 45.100 -0.042 0.000 0.849 223 G HN 0.226 nan 8.290 nan 0.000 0.581 224 D N -0.421 119.930 120.400 -0.081 0.000 2.780 224 D HA 0.461 5.101 4.640 -0.000 0.000 0.242 224 D C -0.512 175.692 176.300 -0.160 0.000 1.135 224 D CA -0.081 53.860 54.000 -0.099 0.000 0.859 224 D CB 2.377 43.123 40.800 -0.090 0.000 1.530 224 D HN 0.180 nan 8.370 nan 0.000 0.493 225 I N 1.357 121.824 120.570 -0.171 0.000 2.447 225 I HA 0.205 4.375 4.170 -0.000 0.000 0.287 225 I C -0.362 175.594 176.117 -0.268 0.000 1.023 225 I CA -0.543 60.606 61.300 -0.253 0.000 1.083 225 I CB 2.016 39.879 38.000 -0.228 0.000 1.245 225 I HN 0.047 nan 8.210 nan 0.000 0.434 226 E N 5.611 125.556 120.200 -0.426 0.000 2.165 226 E HA 0.780 5.130 4.350 -0.000 0.000 0.266 226 E C -1.004 175.252 176.600 -0.574 0.000 0.889 226 E CA -0.619 55.330 56.400 -0.752 0.000 0.756 226 E CB 2.555 31.429 29.700 -1.375 0.000 1.131 226 E HN 0.676 nan 8.360 nan 0.000 0.411 227 A N 2.728 125.416 122.820 -0.219 0.000 2.609 227 A HA 0.594 4.913 4.320 -0.000 0.000 0.291 227 A C -1.915 175.893 177.584 0.373 0.000 1.096 227 A CA -0.700 51.391 52.037 0.091 0.000 0.684 227 A CB 1.033 20.074 19.000 0.068 0.000 1.282 227 A HN 0.554 nan 8.150 nan 0.000 0.412 228 F N 1.906 122.001 119.950 0.241 0.000 2.361 228 F HA 0.578 5.105 4.527 -0.000 0.000 0.364 228 F C -0.554 175.346 175.800 0.167 0.000 1.120 228 F CA -0.373 57.768 58.000 0.234 0.000 1.102 228 F CB 1.292 40.407 39.000 0.191 0.000 1.183 228 F HN 0.307 nan 8.300 nan 0.000 0.476 229 V N 7.669 127.603 119.914 0.033 0.000 2.370 229 V HA 0.189 4.309 4.120 -0.000 0.000 0.283 229 V C 0.529 176.620 176.094 -0.004 0.000 1.023 229 V CA -0.424 61.904 62.300 0.046 0.000 0.857 229 V CB 1.170 32.957 31.823 -0.059 0.000 0.985 229 V HN 0.754 nan 8.190 nan 0.000 0.443 230 V N 3.623 123.606 119.914 0.115 0.000 2.374 230 V HA -0.020 4.100 4.120 -0.000 0.000 0.241 230 V C 1.585 177.709 176.094 0.051 0.000 1.034 230 V CA 1.441 63.816 62.300 0.125 0.000 1.037 230 V CB -0.264 31.671 31.823 0.187 0.000 0.682 230 V HN 0.871 nan 8.190 nan 0.000 0.463 231 N N 0.066 118.787 118.700 0.035 0.000 2.607 231 N HA 0.198 4.938 4.740 -0.000 0.000 0.207 231 N C 0.597 176.094 175.510 -0.022 0.000 1.040 231 N CA 1.126 54.184 53.050 0.013 0.000 0.947 231 N CB 0.143 38.644 38.487 0.023 0.000 1.293 231 N HN 0.491 nan 8.380 nan 0.000 0.446 232 K N 0.850 121.230 120.400 -0.033 0.000 2.422 232 K HA 0.691 5.011 4.320 -0.000 0.000 0.251 232 K C -1.433 175.110 176.600 -0.095 0.000 0.933 232 K CA -0.629 55.622 56.287 -0.060 0.000 0.798 232 K CB 1.702 34.181 32.500 -0.035 0.000 1.238 232 K HN 0.209 nan 8.250 nan 0.000 0.428 233 I N 1.194 121.677 120.570 -0.145 0.000 2.533 233 I HA 0.533 4.703 4.170 -0.000 0.000 0.290 233 I C -1.097 174.945 176.117 -0.125 0.000 1.056 233 I CA -0.790 60.403 61.300 -0.179 0.000 1.057 233 I CB 1.817 39.580 38.000 -0.396 0.000 1.240 233 I HN 0.731 nan 8.210 nan 0.000 0.423 234 K N 6.815 127.170 120.400 -0.076 0.000 2.579 234 K HA 0.796 5.116 4.320 -0.000 0.000 0.250 234 K C -1.752 174.833 176.600 -0.026 0.000 0.952 234 K CA -0.461 55.798 56.287 -0.046 0.000 0.857 234 K CB 1.733 34.215 32.500 -0.030 0.000 1.123 234 K HN 0.663 nan 8.250 nan 0.000 0.433 235 A N 3.769 126.577 122.820 -0.021 0.000 2.393 235 A HA 0.491 4.811 4.320 -0.000 0.000 0.306 235 A C -1.434 176.152 177.584 0.005 0.000 1.050 235 A CA -0.655 51.381 52.037 -0.001 0.000 0.724 235 A CB 1.464 20.466 19.000 0.005 0.000 1.248 235 A HN 0.800 nan 8.150 nan 0.000 0.424 236 E N 2.167 122.372 120.200 0.008 0.000 2.272 236 E HA 0.684 5.034 4.350 -0.000 0.000 0.269 236 E C -1.765 174.840 176.600 0.008 0.000 0.877 236 E CA -0.485 55.919 56.400 0.007 0.000 0.755 236 E CB 1.437 31.139 29.700 0.004 0.000 1.192 236 E HN 0.612 nan 8.360 nan 0.000 0.422 237 I N 2.784 123.358 120.570 0.007 0.000 2.499 237 I HA 0.458 4.627 4.170 -0.000 0.000 0.288 237 I C -0.756 175.363 176.117 0.003 0.000 1.048 237 I CA -0.855 60.448 61.300 0.005 0.000 1.062 237 I CB 2.050 40.053 38.000 0.006 0.000 1.238 237 I HN 0.552 nan 8.210 nan 0.000 0.426 238 A N 5.101 127.922 122.820 0.001 0.000 2.511 238 A HA 0.893 5.213 4.320 -0.000 0.000 0.340 238 A C 0.245 177.828 177.584 -0.001 0.000 1.396 238 A CA 0.122 52.159 52.037 0.000 0.000 0.887 238 A CB 0.312 19.312 19.000 -0.000 0.000 1.145 238 A HN 1.086 nan 8.150 nan 0.000 0.497 239 G N 0.091 108.890 108.800 -0.001 0.000 2.260 239 G HA2 0.187 4.146 3.960 -0.000 0.000 0.250 239 G HA3 0.187 4.146 3.960 -0.000 0.000 0.250 239 G C 0.193 175.092 174.900 -0.002 0.000 1.340 239 G CA 0.039 45.138 45.100 -0.002 0.000 1.056 239 G HN 0.778 nan 8.290 nan 0.000 0.471 240 S N 0.650 116.348 115.700 -0.004 0.000 2.575 240 S HA 0.495 4.964 4.470 -0.000 0.000 0.237 240 S C 1.167 175.764 174.600 -0.006 0.000 0.975 240 S CA 0.590 58.788 58.200 -0.003 0.000 0.960 240 S CB 0.391 63.589 63.200 -0.004 0.000 0.822 240 S HN 1.223 nan 8.310 nan 0.000 0.472 241 G N 2.121 110.916 108.800 -0.008 0.000 2.647 241 G HA2 0.442 4.402 3.960 -0.000 0.000 0.271 241 G HA3 0.442 4.402 3.960 -0.000 0.000 0.271 241 G C -0.112 174.783 174.900 -0.009 0.000 1.300 241 G CA 0.042 45.134 45.100 -0.013 0.000 0.997 241 G HN 0.564 nan 8.290 nan 0.000 0.533 242 S N -2.761 112.930 115.700 -0.015 0.000 2.547 242 S HA 0.556 5.026 4.470 -0.000 0.000 0.270 242 S C -1.450 173.144 174.600 -0.010 0.000 1.150 242 S CA -0.781 57.416 58.200 -0.005 0.000 0.850 242 S CB 2.034 65.232 63.200 -0.004 0.000 1.118 242 S HN 0.852 nan 8.310 nan 0.000 0.461 243 V N 2.167 122.094 119.914 0.021 0.000 2.443 243 V HA 0.537 4.657 4.120 -0.000 0.000 0.293 243 V C -0.654 175.502 176.094 0.103 0.000 1.021 243 V CA -0.526 61.799 62.300 0.041 0.000 0.848 243 V CB 1.530 33.392 31.823 0.065 0.000 0.998 243 V HN 0.898 nan 8.190 nan 0.000 0.424 244 K N 5.085 125.533 120.400 0.080 0.000 2.323 244 K HA 0.651 4.971 4.320 -0.000 0.000 0.259 244 K C -1.392 175.360 176.600 0.253 0.000 0.947 244 K CA -0.655 55.708 56.287 0.126 0.000 0.819 244 K CB 2.087 34.679 32.500 0.153 0.000 1.109 244 K HN 0.745 nan 8.250 nan 0.000 0.429 245 Y N -0.064 120.321 120.300 0.141 0.000 2.462 245 Y HA 0.552 5.102 4.550 -0.000 0.000 0.346 245 Y C -0.550 175.383 175.900 0.055 0.000 0.976 245 Y CA -1.253 56.924 58.100 0.129 0.000 1.044 245 Y CB 1.206 39.678 38.460 0.020 0.000 1.230 245 Y HN 0.246 nan 8.280 nan 0.000 0.455 246 K N 1.827 122.295 120.400 0.113 0.000 2.267 246 K HA 0.777 5.097 4.320 -0.000 0.000 0.236 246 K C -0.001 176.234 176.600 -0.607 0.000 1.030 246 K CA -0.454 55.690 56.287 -0.239 0.000 0.930 246 K CB 1.238 33.634 32.500 -0.174 0.000 1.182 246 K HN 1.182 nan 8.250 nan 0.000 0.474 247 G N 0.671 108.936 108.800 -0.892 0.000 2.698 247 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.225 247 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.225 247 G C -1.238 173.530 174.900 -0.219 0.000 1.345 247 G CA -0.244 44.366 45.100 -0.817 0.000 0.871 247 G HN 0.659 nan 8.290 nan 0.000 0.540 248 D N 0.927 121.270 120.400 -0.094 0.000 2.656 248 D HA 0.452 5.091 4.640 -0.000 0.000 0.303 248 D C -1.786 174.525 176.300 0.018 0.000 1.199 248 D CA -0.798 53.206 54.000 0.005 0.000 0.797 248 D CB 0.667 41.472 40.800 0.009 0.000 1.170 248 D HN 0.411 nan 8.370 nan 0.000 0.509 249 P HA 0.040 nan 4.420 nan 0.000 0.267 249 P C 0.415 177.710 177.300 -0.009 0.000 1.200 249 P CA 0.051 63.135 63.100 -0.027 0.000 0.772 249 P CB 0.872 32.502 31.700 -0.117 0.000 0.855 250 Q N 0.113 119.907 119.800 -0.009 0.000 2.384 250 Q HA 0.096 4.436 4.340 -0.000 0.000 0.207 250 Q C -0.226 175.768 176.000 -0.011 0.000 0.904 250 Q CA 0.278 56.080 55.803 -0.001 0.000 0.933 250 Q CB 0.278 29.018 28.738 0.005 0.000 1.077 250 Q HN 0.284 nan 8.270 nan 0.000 0.522 251 D N 0.960 121.343 120.400 -0.028 0.000 2.505 251 D HA 0.417 5.057 4.640 -0.000 0.000 0.250 251 D C -1.434 174.829 176.300 -0.062 0.000 1.164 251 D CA -0.556 53.424 54.000 -0.033 0.000 0.870 251 D CB 0.982 41.766 40.800 -0.027 0.000 1.160 251 D HN 0.225 nan 8.370 nan 0.000 0.549 252 I N 2.876 123.415 120.570 -0.053 0.000 2.447 252 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 252 I C -0.352 175.740 176.117 -0.041 0.000 1.023 252 I CA -0.665 60.589 61.300 -0.076 0.000 1.083 252 I CB 1.969 39.935 38.000 -0.057 0.000 1.245 252 I HN 0.127 nan 8.210 nan 0.000 0.434 253 Q N 6.323 126.095 119.800 -0.047 0.000 2.310 253 Q HA 0.544 4.883 4.340 -0.000 0.000 0.270 253 Q C -1.301 174.688 176.000 -0.018 0.000 1.025 253 Q CA -0.905 54.883 55.803 -0.024 0.000 0.772 253 Q CB 3.136 31.861 28.738 -0.022 0.000 1.253 253 Q HN 0.506 nan 8.270 nan 0.000 0.450 254 K N 1.706 122.105 120.400 -0.002 0.000 2.340 254 K HA 0.638 4.958 4.320 -0.000 0.000 0.244 254 K C -0.951 175.654 176.600 0.007 0.000 0.973 254 K CA -0.953 55.339 56.287 0.008 0.000 0.828 254 K CB 2.321 34.836 32.500 0.025 0.000 1.226 254 K HN 0.264 nan 8.250 nan 0.000 0.437 255 K N 1.724 122.129 120.400 0.009 0.000 2.589 255 K HA 0.336 4.656 4.320 -0.000 0.000 0.253 255 K C -1.745 174.860 176.600 0.008 0.000 0.974 255 K CA -0.462 55.829 56.287 0.007 0.000 0.835 255 K CB 1.439 33.941 32.500 0.003 0.000 1.272 255 K HN 0.442 nan 8.250 nan 0.000 0.444 259 S N -0.061 115.640 115.700 0.002 0.000 2.540 259 S HA 0.383 4.852 4.470 -0.000 0.000 0.218 259 S C 1.241 175.842 174.600 0.003 0.000 0.977 259 S CA 0.360 58.561 58.200 0.002 0.000 0.918 259 S CB 0.312 63.512 63.200 0.001 0.000 0.806 259 S HN 1.042 nan 8.310 nan 0.000 0.496 260 G N 2.468 111.270 108.800 0.003 0.000 2.712 260 G HA2 0.384 4.344 3.960 -0.000 0.000 0.258 260 G HA3 0.384 4.344 3.960 -0.000 0.000 0.258 260 G C -0.326 174.580 174.900 0.009 0.000 1.241 260 G CA -0.206 44.896 45.100 0.004 0.000 0.923 260 G HN 0.466 nan 8.290 nan 0.000 0.548 261 K N -1.599 118.808 120.400 0.013 0.000 2.551 261 K HA 0.649 4.969 4.320 -0.000 0.000 0.269 261 K C -1.139 175.482 176.600 0.035 0.000 0.949 261 K CA -0.924 55.375 56.287 0.020 0.000 0.849 261 K CB 1.446 33.955 32.500 0.014 0.000 1.411 261 K HN 0.617 nan 8.250 nan 0.000 0.432 262 I N 2.083 122.686 120.570 0.055 0.000 2.448 262 I HA 0.390 4.560 4.170 -0.000 0.000 0.281 262 I C -0.475 175.715 176.117 0.122 0.000 1.027 262 I CA -0.573 60.790 61.300 0.104 0.000 1.111 262 I CB 1.681 39.748 38.000 0.111 0.000 1.236 262 I HN 0.785 nan 8.210 nan 0.000 0.452 263 E N 5.237 125.479 120.200 0.070 0.000 2.336 263 E HA 0.484 4.834 4.350 -0.000 0.000 0.267 263 E C -1.068 175.247 176.600 -0.475 0.000 0.906 263 E CA -1.248 55.102 56.400 -0.084 0.000 0.781 263 E CB 2.788 32.438 29.700 -0.082 0.000 1.261 263 E HN 0.330 nan 8.360 nan 0.000 0.436 264 K N 1.296 121.324 120.400 -0.621 0.000 2.143 264 K HA 0.419 4.739 4.320 -0.000 0.000 0.272 264 K C -0.922 175.402 176.600 -0.461 0.000 1.001 264 K CA -0.628 55.071 56.287 -0.980 0.000 0.915 264 K CB 1.143 33.273 32.500 -0.615 0.000 1.047 264 K HN 0.414 nan 8.250 nan 0.000 0.458 265 V N 0.400 120.073 119.914 -0.400 0.000 2.623 265 V HA 0.427 4.547 4.120 -0.000 0.000 0.304 265 V C -0.636 175.325 176.094 -0.221 0.000 1.054 265 V CA -1.040 61.121 62.300 -0.231 0.000 0.882 265 V CB 1.406 33.134 31.823 -0.159 0.000 1.002 265 V HN 0.816 nan 8.190 nan 0.000 0.424 266 E N 0.000 120.100 120.200 -0.166 0.000 2.725 266 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 266 E CA 0.000 56.320 56.400 -0.133 0.000 0.976 266 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440