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 2dub_1_E DATA FIRST_RESID 31 DATA SEQUENCE ANFQYIITEK KGKNSSVGLI QLNRPKALNA LCNGLIEELN QALETFEEDP DATA SEQUENCE AVGAIVLTGG EKAFAAGADI KEMQNRTFQD CYSXXXXXHW DHITRIKKPV DATA SEQUENCE IAAVNGYALG GGCELAMMCD IIYAGEKAQF GQPEILLGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KIFPVETLVE EAIQCAEKIA DATA SEQUENCE NNSKIIVAMA KESVNAAFEM TLTEGNKLEK KLFYSTFATD DRREGMSAFV DATA SEQUENCE EKRKANFKDH 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.171 177.584 -0.688 0.000 1.274 31 A CA 0.000 51.743 52.037 -0.490 0.000 0.836 31 A CB 0.000 18.822 19.000 -0.297 0.000 0.831 32 N N -0.047 118.421 118.700 -0.387 0.000 2.434 32 N HA 0.459 5.199 4.740 -0.000 0.000 0.268 32 N C -0.587 174.764 175.510 -0.265 0.000 1.256 32 N CA 0.514 53.389 53.050 -0.291 0.000 0.914 32 N CB -0.478 37.915 38.487 -0.157 0.000 1.088 32 N HN 0.606 nan 8.380 nan 0.000 0.478 33 F N 0.322 120.221 119.950 -0.084 0.000 2.384 33 F HA 0.313 4.840 4.527 -0.000 0.000 0.338 33 F C 1.796 177.500 175.800 -0.159 0.000 1.103 33 F CA -0.655 57.283 58.000 -0.102 0.000 1.157 33 F CB 1.914 40.871 39.000 -0.073 0.000 1.167 33 F HN 0.613 nan 8.300 nan 0.000 0.529 34 Q N 1.525 121.302 119.800 -0.038 0.000 2.134 34 Q HA -0.085 4.255 4.340 -0.000 0.000 0.195 34 Q C 0.895 176.615 176.000 -0.466 0.000 0.958 34 Q CA 1.350 56.915 55.803 -0.397 0.000 0.840 34 Q CB 0.091 28.350 28.738 -0.799 0.000 0.918 34 Q HN 0.766 nan 8.270 nan 0.000 0.467 35 Y N -0.401 119.908 120.300 0.015 0.000 2.458 35 Y HA 0.265 4.815 4.550 -0.000 0.000 0.254 35 Y C 0.956 176.813 175.900 -0.070 0.000 1.120 35 Y CA -0.319 57.758 58.100 -0.038 0.000 1.282 35 Y CB 0.486 38.906 38.460 -0.068 0.000 1.109 35 Y HN 0.048 nan 8.280 nan 0.000 0.526 36 I N -2.243 118.338 120.570 0.017 0.000 2.892 36 I HA 0.624 4.794 4.170 -0.000 0.000 0.306 36 I C -1.099 175.043 176.117 0.042 0.000 1.078 36 I CA -1.306 59.964 61.300 -0.049 0.000 1.032 36 I CB 2.874 40.732 38.000 -0.237 0.000 1.229 36 I HN -0.243 nan 8.210 nan 0.000 0.435 37 I N 3.515 124.116 120.570 0.050 0.000 2.410 37 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 37 I C 0.020 176.212 176.117 0.123 0.000 1.009 37 I CA -0.272 61.091 61.300 0.104 0.000 1.111 37 I CB 2.155 40.198 38.000 0.073 0.000 1.262 37 I HN 0.810 nan 8.210 nan 0.000 0.443 38 T N 2.546 117.208 114.554 0.179 0.000 2.950 38 T HA 0.871 5.221 4.350 -0.000 0.000 0.288 38 T C -0.748 174.091 174.700 0.231 0.000 1.035 38 T CA -0.609 61.623 62.100 0.219 0.000 1.028 38 T CB 2.288 71.242 68.868 0.143 0.000 1.109 38 T HN 0.765 nan 8.240 nan 0.000 0.514 39 E N -0.298 120.114 120.200 0.353 0.000 2.470 39 E HA 0.280 4.630 4.350 -0.000 0.000 0.287 39 E C -1.746 174.994 176.600 0.233 0.000 1.126 39 E CA -1.289 55.265 56.400 0.255 0.000 0.902 39 E CB 0.865 30.647 29.700 0.138 0.000 1.196 39 E HN 0.575 nan 8.360 nan 0.000 0.430 40 K N 2.077 122.571 120.400 0.157 0.000 2.143 40 K HA 0.494 4.814 4.320 -0.000 0.000 0.272 40 K C -0.345 176.257 176.600 0.003 0.000 1.001 40 K CA -0.663 55.644 56.287 0.033 0.000 0.915 40 K CB 1.515 34.050 32.500 0.059 0.000 1.047 40 K HN 0.411 nan 8.250 nan 0.000 0.458 41 K N -0.002 120.372 120.400 -0.045 0.000 2.250 41 K HA 0.526 4.846 4.320 -0.000 0.000 0.261 41 K C -0.302 176.276 176.600 -0.037 0.000 1.047 41 K CA -0.782 55.488 56.287 -0.028 0.000 0.884 41 K CB 1.691 34.177 32.500 -0.023 0.000 1.476 41 K HN 0.779 nan 8.250 nan 0.000 0.445 42 G N 1.432 110.216 108.800 -0.026 0.000 2.880 42 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.617 42 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.617 42 G C -0.680 174.211 174.900 -0.015 0.000 1.493 42 G CA -0.541 44.545 45.100 -0.023 0.000 0.916 42 G HN 0.365 nan 8.290 nan 0.000 0.553 43 K N 1.151 121.545 120.400 -0.009 0.000 2.530 43 K HA -0.028 4.292 4.320 -0.000 0.000 0.280 43 K C 1.353 177.952 176.600 -0.001 0.000 1.004 43 K CA 1.083 57.369 56.287 -0.002 0.000 1.071 43 K CB -0.267 32.235 32.500 0.004 0.000 0.876 43 K HN 0.785 nan 8.250 nan 0.000 0.487 44 N N 1.025 119.727 118.700 0.003 0.000 2.713 44 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 44 N C -0.907 174.604 175.510 0.001 0.000 1.117 44 N CA 1.250 54.303 53.050 0.005 0.000 0.770 44 N CB -0.886 37.607 38.487 0.009 0.000 1.137 44 N HN 0.674 nan 8.380 nan 0.000 0.566 45 S N -2.242 113.455 115.700 -0.005 0.000 3.550 45 S HA -0.226 4.244 4.470 -0.000 0.000 0.372 45 S C 1.075 175.658 174.600 -0.028 0.000 0.966 45 S CA 0.761 58.953 58.200 -0.013 0.000 1.229 45 S CB -1.569 61.635 63.200 0.006 0.000 0.917 45 S HN 0.736 nan 8.310 nan 0.000 0.496 46 S N -2.022 113.654 115.700 -0.039 0.000 2.524 46 S HA 0.297 4.767 4.470 -0.000 0.000 0.216 46 S C 0.513 175.052 174.600 -0.101 0.000 0.987 46 S CA -0.047 58.124 58.200 -0.049 0.000 0.909 46 S CB 0.341 63.526 63.200 -0.025 0.000 0.781 46 S HN 0.400 nan 8.310 nan 0.000 0.521 47 V N 2.239 122.075 119.914 -0.130 0.000 2.370 47 V HA 0.686 4.806 4.120 -0.000 0.000 0.279 47 V C 0.645 176.518 176.094 -0.367 0.000 1.029 47 V CA -0.544 61.636 62.300 -0.199 0.000 0.870 47 V CB 0.983 32.726 31.823 -0.133 0.000 0.984 47 V HN 0.404 nan 8.190 nan 0.000 0.451 48 G N 4.622 113.029 108.800 -0.654 0.000 2.350 48 G HA2 0.513 4.473 3.960 -0.000 0.000 0.306 48 G HA3 0.513 4.473 3.960 -0.000 0.000 0.306 48 G C -0.903 173.534 174.900 -0.772 0.000 1.094 48 G CA -0.302 43.867 45.100 -1.552 0.000 0.953 48 G HN 0.569 nan 8.290 nan 0.000 0.420 49 L N 4.081 125.130 121.223 -0.291 0.000 2.264 49 L HA 0.639 4.979 4.340 -0.000 0.000 0.289 49 L C -0.416 176.620 176.870 0.277 0.000 1.044 49 L CA -0.685 54.175 54.840 0.033 0.000 0.807 49 L CB 0.928 43.007 42.059 0.034 0.000 1.192 49 L HN 0.410 nan 8.230 nan 0.000 0.425 50 I N 5.009 125.714 120.570 0.225 0.000 2.389 50 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 50 I C -0.538 175.627 176.117 0.080 0.000 0.999 50 I CA -0.493 60.917 61.300 0.183 0.000 1.129 50 I CB 1.739 39.830 38.000 0.150 0.000 1.288 50 I HN 0.617 nan 8.210 nan 0.000 0.444 51 Q N 7.044 126.872 119.800 0.048 0.000 2.333 51 Q HA 0.503 4.843 4.340 -0.000 0.000 0.268 51 Q C -1.395 174.584 176.000 -0.035 0.000 1.007 51 Q CA -0.740 55.070 55.803 0.011 0.000 0.810 51 Q CB 1.660 30.418 28.738 0.035 0.000 1.264 51 Q HN 0.626 nan 8.270 nan 0.000 0.452 52 L N 3.749 124.915 121.223 -0.095 0.000 2.410 52 L HA 0.212 4.552 4.340 -0.000 0.000 0.273 52 L C 0.056 176.895 176.870 -0.052 0.000 1.144 52 L CA -0.096 54.675 54.840 -0.114 0.000 0.863 52 L CB 0.225 42.147 42.059 -0.230 0.000 1.140 52 L HN 0.631 nan 8.230 nan 0.000 0.463 53 N N 3.496 122.193 118.700 -0.005 0.000 2.841 53 N HA 0.232 4.972 4.740 -0.000 0.000 0.257 53 N C -0.494 175.057 175.510 0.068 0.000 1.396 53 N CA -0.301 52.765 53.050 0.026 0.000 0.823 53 N CB 0.392 38.898 38.487 0.032 0.000 1.162 53 N HN 0.488 nan 8.380 nan 0.000 0.503 54 R N 2.144 122.675 120.500 0.052 0.000 2.647 54 R HA 0.279 4.619 4.340 -0.000 0.000 0.295 54 R C -1.764 174.557 176.300 0.035 0.000 1.267 54 R CA -1.129 55.019 56.100 0.079 0.000 1.386 54 R CB 0.597 30.939 30.300 0.069 0.000 1.309 54 R HN 0.199 nan 8.270 nan 0.000 0.692 55 P HA -0.251 nan 4.420 nan 0.000 0.217 55 P C 0.317 177.632 177.300 0.025 0.000 1.151 55 P CA 1.387 64.503 63.100 0.026 0.000 0.849 55 P CB 0.296 32.012 31.700 0.026 0.000 0.787 56 K N 0.022 120.439 120.400 0.028 0.000 2.032 56 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 56 K C 1.940 178.547 176.600 0.012 0.000 1.048 56 K CA 1.692 57.992 56.287 0.023 0.000 0.927 56 K CB -0.474 32.044 32.500 0.029 0.000 0.712 56 K HN 0.087 nan 8.250 nan 0.000 0.441 57 A N 0.778 123.602 122.820 0.007 0.000 2.462 57 A HA 0.225 4.545 4.320 -0.000 0.000 0.261 57 A C 0.392 177.965 177.584 -0.020 0.000 1.323 57 A CA -0.246 51.783 52.037 -0.014 0.000 0.913 57 A CB -0.402 18.581 19.000 -0.029 0.000 1.028 57 A HN 0.371 nan 8.150 nan 0.000 0.511 58 L N -0.474 120.749 121.223 -0.001 0.000 3.742 58 L HA -0.317 4.023 4.340 -0.000 0.000 0.431 58 L C 0.168 177.031 176.870 -0.011 0.000 1.220 58 L CA 0.408 55.254 54.840 0.011 0.000 0.863 58 L CB -1.775 40.289 42.059 0.009 0.000 1.751 58 L HN 0.708 nan 8.230 nan 0.000 0.922 59 N N -2.703 115.979 118.700 -0.030 0.000 2.741 59 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 59 N C 0.658 176.113 175.510 -0.092 0.000 1.112 59 N CA 1.286 54.294 53.050 -0.070 0.000 0.750 59 N CB -0.721 37.703 38.487 -0.105 0.000 1.119 59 N HN 0.723 nan 8.380 nan 0.000 0.561 60 A N 0.568 123.341 122.820 -0.079 0.000 2.580 60 A HA 0.129 4.449 4.320 -0.000 0.000 0.244 60 A C 1.120 178.627 177.584 -0.128 0.000 1.045 60 A CA 0.250 52.234 52.037 -0.088 0.000 0.761 60 A CB -0.026 18.925 19.000 -0.082 0.000 0.962 60 A HN 0.349 nan 8.150 nan 0.000 0.512 61 L N 4.434 125.587 121.223 -0.116 0.000 2.416 61 L HA 0.068 4.408 4.340 -0.000 0.000 0.243 61 L C 0.988 177.763 176.870 -0.157 0.000 1.373 61 L CA -0.676 54.081 54.840 -0.138 0.000 1.227 61 L CB -1.606 40.395 42.059 -0.097 0.000 1.428 61 L HN 0.888 nan 8.230 nan 0.000 0.425 62 C N -1.134 118.031 119.300 -0.224 0.000 2.705 62 C HA 0.057 4.517 4.460 -0.000 0.000 0.382 62 C C 2.008 176.866 174.990 -0.221 0.000 1.322 62 C CA -0.459 58.422 59.018 -0.228 0.000 2.290 62 C CB 0.228 27.783 27.740 -0.309 0.000 2.650 62 C HN 0.797 nan 8.230 nan 0.000 0.695 63 N N 0.989 119.593 118.700 -0.159 0.000 2.149 63 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 63 N C 1.938 177.379 175.510 -0.115 0.000 1.019 63 N CA 2.198 55.180 53.050 -0.114 0.000 0.857 63 N CB -0.359 38.084 38.487 -0.074 0.000 0.997 63 N HN 0.955 nan 8.380 nan 0.000 0.426 64 G N 0.317 109.024 108.800 -0.155 0.000 2.402 64 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 64 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 64 G C 1.329 176.205 174.900 -0.040 0.000 1.162 64 G CA 0.796 45.876 45.100 -0.034 0.000 0.777 64 G HN 0.338 nan 8.290 nan 0.000 0.539 65 L N 1.116 122.130 121.223 -0.348 0.000 2.046 65 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 65 L C 2.437 179.229 176.870 -0.131 0.000 1.077 65 L CA 1.295 56.015 54.840 -0.200 0.000 0.747 65 L CB -0.817 41.029 42.059 -0.355 0.000 0.896 65 L HN 0.110 nan 8.230 nan 0.000 0.432 66 I N 0.111 120.597 120.570 -0.140 0.000 2.226 66 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 66 I C 2.596 178.654 176.117 -0.099 0.000 1.100 66 I CA 1.261 62.497 61.300 -0.106 0.000 1.374 66 I CB -1.136 36.812 38.000 -0.087 0.000 1.057 66 I HN 0.445 nan 8.210 nan 0.000 0.413 67 E N 0.553 120.707 120.200 -0.077 0.000 2.110 67 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 67 E C 2.084 178.629 176.600 -0.092 0.000 0.988 67 E CA 1.088 57.449 56.400 -0.067 0.000 0.804 67 E CB 0.129 29.818 29.700 -0.018 0.000 0.745 67 E HN 0.512 nan 8.360 nan 0.000 0.458 68 E N 0.212 120.343 120.200 -0.116 0.000 2.072 68 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 68 E C 2.195 178.523 176.600 -0.453 0.000 0.982 68 E CA 0.553 56.761 56.400 -0.321 0.000 0.803 68 E CB -0.078 29.382 29.700 -0.400 0.000 0.755 68 E HN 0.150 nan 8.360 nan 0.000 0.453 69 L N 2.050 123.095 121.223 -0.296 0.000 2.042 69 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 69 L C 1.603 178.375 176.870 -0.164 0.000 1.076 69 L CA 1.797 56.501 54.840 -0.228 0.000 0.749 69 L CB -0.497 41.478 42.059 -0.141 0.000 0.893 69 L HN -0.024 nan 8.230 nan 0.000 0.432 70 N N -0.504 118.104 118.700 -0.154 0.000 2.244 70 N HA -0.180 4.560 4.740 -0.000 0.000 0.183 70 N C 1.870 177.270 175.510 -0.183 0.000 1.016 70 N CA 1.301 54.241 53.050 -0.183 0.000 0.866 70 N CB -0.200 38.100 38.487 -0.311 0.000 0.980 70 N HN 0.565 nan 8.380 nan 0.000 0.430 71 Q N 0.237 119.945 119.800 -0.153 0.000 2.016 71 Q HA 0.027 4.367 4.340 -0.000 0.000 0.200 71 Q C 2.067 178.037 176.000 -0.051 0.000 0.978 71 Q CA 1.637 57.405 55.803 -0.058 0.000 0.833 71 Q CB -0.166 28.620 28.738 0.079 0.000 0.895 71 Q HN 0.390 nan 8.270 nan 0.000 0.427 72 A N 0.558 123.287 122.820 -0.151 0.000 1.917 72 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 72 A C 2.031 179.516 177.584 -0.166 0.000 1.182 72 A CA 1.342 53.247 52.037 -0.220 0.000 0.633 72 A CB -0.808 18.012 19.000 -0.299 0.000 0.819 72 A HN 0.353 nan 8.150 nan 0.000 0.448 73 L N -1.011 120.198 121.223 -0.022 0.000 2.017 73 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 73 L C 2.734 179.680 176.870 0.126 0.000 1.073 73 L CA 1.357 56.265 54.840 0.113 0.000 0.745 73 L CB -0.521 41.623 42.059 0.141 0.000 0.894 73 L HN 0.287 nan 8.230 nan 0.000 0.432 74 E N -0.227 120.023 120.200 0.083 0.000 2.077 74 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 74 E C 2.206 178.847 176.600 0.068 0.000 0.989 74 E CA 1.630 58.090 56.400 0.099 0.000 0.800 74 E CB -0.332 29.399 29.700 0.051 0.000 0.746 74 E HN 0.394 nan 8.360 nan 0.000 0.452 75 T N 0.839 115.396 114.554 0.004 0.000 2.674 75 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 75 T C 1.579 176.319 174.700 0.066 0.000 1.039 75 T CA 1.027 63.111 62.100 -0.025 0.000 1.150 75 T CB -0.329 68.453 68.868 -0.144 0.000 0.864 75 T HN 0.062 nan 8.240 nan 0.000 0.427 76 F N 1.497 121.483 119.950 0.061 0.000 2.216 76 F HA 0.012 4.539 4.527 -0.000 0.000 0.300 76 F C 2.422 178.247 175.800 0.042 0.000 1.085 76 F CA 0.729 58.758 58.000 0.049 0.000 1.326 76 F CB -0.832 38.195 39.000 0.045 0.000 1.027 76 F HN 0.220 nan 8.300 nan 0.000 0.497 77 E N 0.637 120.979 120.200 0.236 0.000 2.106 77 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 77 E C 1.681 178.350 176.600 0.114 0.000 0.984 77 E CA 1.634 58.123 56.400 0.148 0.000 0.806 77 E CB -0.250 29.525 29.700 0.125 0.000 0.750 77 E HN 0.441 nan 8.360 nan 0.000 0.458 78 E N 0.216 120.482 120.200 0.110 0.000 2.481 78 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 78 E C -0.206 176.446 176.600 0.087 0.000 1.047 78 E CA 0.185 56.634 56.400 0.083 0.000 0.867 78 E CB 0.140 29.879 29.700 0.065 0.000 0.858 78 E HN 0.179 nan 8.360 nan 0.000 0.513 79 D N 1.355 121.829 120.400 0.123 0.000 2.336 79 D HA 0.006 4.646 4.640 -0.000 0.000 0.249 79 D C -1.533 174.820 176.300 0.089 0.000 1.213 79 D CA -2.333 51.740 54.000 0.122 0.000 0.870 79 D CB 1.192 42.115 40.800 0.205 0.000 1.076 79 D HN -0.069 nan 8.370 nan 0.000 0.483 80 P HA -0.069 nan 4.420 nan 0.000 0.228 80 P C 0.646 177.972 177.300 0.042 0.000 1.151 80 P CA 0.486 63.615 63.100 0.049 0.000 0.770 80 P CB 0.292 32.017 31.700 0.041 0.000 0.786 81 A N -0.610 122.237 122.820 0.045 0.000 2.238 81 A HA 0.204 4.524 4.320 -0.000 0.000 0.210 81 A C 0.972 178.564 177.584 0.013 0.000 1.179 81 A CA 0.200 52.255 52.037 0.031 0.000 0.827 81 A CB -0.136 18.884 19.000 0.034 0.000 0.856 81 A HN 0.054 nan 8.150 nan 0.000 0.488 82 V N -0.076 119.848 119.914 0.017 0.000 2.407 82 V HA 0.511 4.631 4.120 -0.000 0.000 0.278 82 V C 1.326 177.407 176.094 -0.022 0.000 1.037 82 V CA 0.419 62.700 62.300 -0.032 0.000 0.900 82 V CB 1.301 33.093 31.823 -0.053 0.000 0.983 82 V HN 0.350 nan 8.190 nan 0.000 0.459 83 G N 3.157 111.931 108.800 -0.044 0.000 2.850 83 G HA2 0.592 4.552 3.960 -0.000 0.000 0.211 83 G HA3 0.592 4.552 3.960 -0.000 0.000 0.211 83 G C 0.260 175.133 174.900 -0.045 0.000 1.124 83 G CA 0.732 45.812 45.100 -0.032 0.000 0.769 83 G HN 0.986 nan 8.290 nan 0.000 0.535 84 A N -0.354 122.421 122.820 -0.075 0.000 2.574 84 A HA 0.737 5.057 4.320 -0.000 0.000 0.297 84 A C -1.625 175.882 177.584 -0.128 0.000 1.062 84 A CA -0.552 51.437 52.037 -0.079 0.000 0.686 84 A CB 1.163 20.120 19.000 -0.071 0.000 1.285 84 A HN 0.103 nan 8.150 nan 0.000 0.403 85 I N 0.951 121.464 120.570 -0.094 0.000 2.493 85 I HA 0.556 4.726 4.170 -0.000 0.000 0.298 85 I C -0.727 175.353 176.117 -0.061 0.000 0.998 85 I CA -1.064 60.172 61.300 -0.107 0.000 1.137 85 I CB 2.131 40.132 38.000 0.002 0.000 1.310 85 I HN 0.316 nan 8.210 nan 0.000 0.445 86 V N 6.259 126.139 119.914 -0.056 0.000 2.409 86 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 86 V C -0.597 175.533 176.094 0.060 0.000 1.020 86 V CA -0.627 61.667 62.300 -0.011 0.000 0.848 86 V CB 1.805 33.612 31.823 -0.027 0.000 0.990 86 V HN 0.388 nan 8.190 nan 0.000 0.430 87 L N 5.336 126.626 121.223 0.112 0.000 2.296 87 L HA 0.877 5.217 4.340 -0.000 0.000 0.286 87 L C -0.143 176.901 176.870 0.289 0.000 1.023 87 L CA 0.865 55.808 54.840 0.171 0.000 0.812 87 L CB 1.779 43.959 42.059 0.202 0.000 1.223 87 L HN 0.772 nan 8.230 nan 0.000 0.421 88 T N 2.242 116.910 114.554 0.190 0.000 2.787 88 T HA 0.849 5.199 4.350 -0.000 0.000 0.297 88 T C -0.271 174.425 174.700 -0.006 0.000 1.221 88 T CA 0.047 62.293 62.100 0.244 0.000 1.006 88 T CB 1.357 70.337 68.868 0.187 0.000 1.328 88 T HN 0.812 nan 8.240 nan 0.000 0.509 89 G N -0.069 108.749 108.800 0.030 0.000 3.356 89 G HA2 0.697 4.657 3.960 -0.000 0.000 0.178 89 G HA3 0.697 4.657 3.960 -0.000 0.000 0.178 89 G C 0.365 175.275 174.900 0.016 0.000 1.130 89 G CA 0.071 45.123 45.100 -0.080 0.000 0.800 89 G HN 0.981 nan 8.290 nan 0.000 0.669 90 G N -1.329 107.484 108.800 0.023 0.000 2.532 90 G HA2 0.421 4.381 3.960 -0.000 0.000 0.291 90 G HA3 0.421 4.381 3.960 -0.000 0.000 0.291 90 G C 0.553 175.483 174.900 0.050 0.000 1.349 90 G CA 0.556 45.677 45.100 0.035 0.000 1.038 90 G HN 0.571 nan 8.290 nan 0.000 0.518 91 E N -1.003 119.218 120.200 0.036 0.000 2.230 91 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 91 E C 1.899 178.502 176.600 0.004 0.000 0.987 91 E CA 0.673 57.089 56.400 0.026 0.000 0.841 91 E CB 0.022 29.734 29.700 0.019 0.000 0.783 91 E HN 0.436 nan 8.360 nan 0.000 0.481 92 K N -0.172 120.235 120.400 0.012 0.000 2.323 92 K HA 0.172 4.492 4.320 -0.000 0.000 0.197 92 K C -0.557 176.056 176.600 0.021 0.000 1.043 92 K CA 0.697 56.980 56.287 -0.006 0.000 0.997 92 K CB 0.648 33.171 32.500 0.038 0.000 0.807 92 K HN 0.111 nan 8.250 nan 0.000 0.497 93 A N 0.197 123.061 122.820 0.072 0.000 2.491 93 A HA 0.284 4.604 4.320 -0.000 0.000 0.293 93 A C -0.468 177.191 177.584 0.125 0.000 1.047 93 A CA -0.718 51.400 52.037 0.134 0.000 0.735 93 A CB 0.249 19.366 19.000 0.197 0.000 1.281 93 A HN 0.178 nan 8.150 nan 0.000 0.398 94 F N 2.815 122.763 119.950 -0.003 0.000 2.098 94 F HA 0.469 4.996 4.527 -0.000 0.000 0.294 94 F C 0.873 176.676 175.800 0.004 0.000 1.107 94 F CA 1.628 59.623 58.000 -0.008 0.000 1.234 94 F CB 0.227 39.204 39.000 -0.039 0.000 1.002 94 F HN 1.148 nan 8.300 nan 0.000 0.472 95 A N -0.798 122.093 122.820 0.117 0.000 2.528 95 A HA 0.600 4.920 4.320 -0.000 0.000 0.306 95 A C 0.157 177.788 177.584 0.079 0.000 1.042 95 A CA -0.163 51.879 52.037 0.009 0.000 0.950 95 A CB -0.250 18.702 19.000 -0.080 0.000 1.374 95 A HN 0.583 nan 8.150 nan 0.000 0.387 96 A N 1.150 123.985 122.820 0.025 0.000 2.239 96 A HA 0.526 4.846 4.320 -0.000 0.000 0.209 96 A C 1.522 179.089 177.584 -0.028 0.000 1.171 96 A CA 1.815 53.841 52.037 -0.018 0.000 0.768 96 A CB -0.556 18.400 19.000 -0.073 0.000 0.790 96 A HN 2.860 nan 8.150 nan 0.000 0.478 97 G N -2.703 106.091 108.800 -0.009 0.000 2.334 97 G HA2 0.505 4.465 3.960 -0.000 0.000 0.315 97 G HA3 0.505 4.465 3.960 -0.000 0.000 0.315 97 G C -0.144 174.738 174.900 -0.030 0.000 1.284 97 G CA -0.379 44.714 45.100 -0.011 0.000 0.985 97 G HN 1.268 nan 8.290 nan 0.000 0.504 98 A N -0.709 122.093 122.820 -0.030 0.000 2.280 98 A HA 0.608 4.928 4.320 -0.000 0.000 0.268 98 A C 0.161 177.713 177.584 -0.054 0.000 1.111 98 A CA 0.367 52.377 52.037 -0.044 0.000 0.814 98 A CB 0.448 19.427 19.000 -0.035 0.000 1.093 98 A HN 0.731 nan 8.150 nan 0.000 0.498 99 D N 0.799 121.159 120.400 -0.066 0.000 2.365 99 D HA 0.209 4.849 4.640 -0.000 0.000 0.237 99 D C 1.278 177.548 176.300 -0.050 0.000 1.190 99 D CA -0.371 53.589 54.000 -0.067 0.000 0.867 99 D CB 0.317 41.064 40.800 -0.088 0.000 1.050 99 D HN 0.279 nan 8.370 nan 0.000 0.491 100 I N 3.592 124.137 120.570 -0.042 0.000 2.163 100 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 100 I C 2.062 178.162 176.117 -0.028 0.000 1.085 100 I CA 1.066 62.347 61.300 -0.031 0.000 1.347 100 I CB -0.811 37.172 38.000 -0.029 0.000 1.044 100 I HN 0.283 nan 8.210 nan 0.000 0.408 101 K N 1.156 121.537 120.400 -0.031 0.000 2.089 101 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 101 K C 2.024 178.609 176.600 -0.025 0.000 1.048 101 K CA 1.494 57.766 56.287 -0.026 0.000 0.926 101 K CB -0.233 32.250 32.500 -0.027 0.000 0.714 101 K HN 0.432 nan 8.250 nan 0.000 0.448 102 E N -0.466 119.714 120.200 -0.034 0.000 2.208 102 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 102 E C 1.741 178.324 176.600 -0.027 0.000 0.988 102 E CA 0.900 57.280 56.400 -0.034 0.000 0.828 102 E CB 0.069 29.740 29.700 -0.049 0.000 0.763 102 E HN 0.381 nan 8.360 nan 0.000 0.478 103 M N -0.127 119.459 119.600 -0.025 0.000 2.534 103 M HA -0.013 4.467 4.480 -0.000 0.000 0.263 103 M C 2.243 178.538 176.300 -0.008 0.000 1.152 103 M CA 0.319 55.609 55.300 -0.018 0.000 1.145 103 M CB 0.002 32.591 32.600 -0.018 0.000 1.333 103 M HN 0.006 nan 8.290 nan 0.000 0.477 104 Q N 1.752 121.546 119.800 -0.009 0.000 2.142 104 Q HA -0.237 4.103 4.340 -0.000 0.000 0.213 104 Q C 0.730 176.732 176.000 0.004 0.000 1.004 104 Q CA 1.837 57.638 55.803 -0.003 0.000 0.883 104 Q CB -0.039 28.696 28.738 -0.006 0.000 0.939 104 Q HN 0.522 nan 8.270 nan 0.000 0.413 105 N N 0.060 118.762 118.700 0.003 0.000 2.230 105 N HA 0.054 4.794 4.740 -0.000 0.000 0.202 105 N C -0.403 175.115 175.510 0.013 0.000 1.119 105 N CA 0.102 53.157 53.050 0.008 0.000 0.851 105 N CB 0.347 38.837 38.487 0.005 0.000 0.990 105 N HN 0.056 nan 8.380 nan 0.000 0.497 106 R N 1.140 121.647 120.500 0.012 0.000 2.641 106 R HA 0.220 4.560 4.340 -0.000 0.000 0.269 106 R C 0.904 177.226 176.300 0.037 0.000 1.074 106 R CA 0.123 56.231 56.100 0.015 0.000 1.133 106 R CB 0.193 30.494 30.300 0.002 0.000 1.029 106 R HN 0.157 nan 8.270 nan 0.000 0.488 107 T N -2.264 112.319 114.554 0.048 0.000 2.949 107 T HA 0.277 4.627 4.350 -0.000 0.000 0.287 107 T C 1.085 175.864 174.700 0.132 0.000 1.034 107 T CA -0.800 61.357 62.100 0.095 0.000 1.018 107 T CB 0.759 69.683 68.868 0.094 0.000 1.135 107 T HN 0.408 nan 8.240 nan 0.000 0.532 108 F N 1.620 121.604 119.950 0.056 0.000 2.091 108 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 108 F C 2.494 178.386 175.800 0.154 0.000 1.103 108 F CA 1.773 59.832 58.000 0.099 0.000 1.228 108 F CB -0.703 38.346 39.000 0.081 0.000 0.984 108 F HN 0.610 nan 8.300 nan 0.000 0.477 109 Q N 0.442 120.296 119.800 0.090 0.000 2.135 109 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 109 Q C 1.895 177.882 176.000 -0.021 0.000 0.981 109 Q CA 1.915 57.721 55.803 0.006 0.000 0.856 109 Q CB -0.520 28.271 28.738 0.089 0.000 0.902 109 Q HN 0.426 nan 8.270 nan 0.000 0.425 110 D N -0.539 119.855 120.400 -0.010 0.000 2.104 110 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 110 D C 1.732 177.986 176.300 -0.076 0.000 0.994 110 D CA 1.007 54.992 54.000 -0.025 0.000 0.830 110 D CB -0.488 40.305 40.800 -0.012 0.000 0.959 110 D HN 0.279 nan 8.370 nan 0.000 0.452 111 C N -0.108 119.116 119.300 -0.127 0.000 2.398 111 C HA -0.188 4.272 4.460 -0.000 0.000 0.282 111 C C 1.728 176.495 174.990 -0.371 0.000 1.275 111 C CA 0.451 59.325 59.018 -0.240 0.000 1.797 111 C CB -1.315 26.250 27.740 -0.291 0.000 1.991 111 C HN 0.335 nan 8.230 nan 0.000 0.505 112 Y N 0.484 120.620 120.300 -0.273 0.000 2.756 112 Y HA 0.300 4.850 4.550 -0.000 0.000 0.300 112 Y C 0.898 176.722 175.900 -0.126 0.000 1.113 112 Y CA -0.077 57.894 58.100 -0.215 0.000 1.291 112 Y CB -0.028 38.262 38.460 -0.284 0.000 1.175 112 Y HN 0.187 nan 8.280 nan 0.000 0.534 120 W N 2.427 123.733 121.300 0.009 0.000 2.402 120 W HA 0.206 4.866 4.660 -0.000 0.000 0.286 120 W C 1.491 178.024 176.519 0.024 0.000 1.221 120 W CA 1.827 59.174 57.345 0.004 0.000 1.257 120 W CB 0.029 29.482 29.460 -0.012 0.000 1.120 120 W HN 0.816 nan 8.180 nan 0.000 0.551 121 D N -2.473 117.946 120.400 0.031 0.000 2.892 121 D HA 0.030 4.670 4.640 -0.000 0.000 0.291 121 D C 1.216 177.540 176.300 0.040 0.000 1.341 121 D CA 0.083 54.100 54.000 0.027 0.000 0.844 121 D CB -1.679 39.121 40.800 -0.000 0.000 1.093 121 D HN 0.522 nan 8.370 nan 0.000 0.480 122 H N 0.601 119.666 119.070 -0.008 0.000 2.462 122 H HA 0.038 4.594 4.556 -0.000 0.000 0.292 122 H C 1.638 176.969 175.328 0.005 0.000 1.049 122 H CA 0.593 56.639 56.048 -0.003 0.000 1.334 122 H CB 0.335 30.093 29.762 -0.007 0.000 1.404 122 H HN 0.348 nan 8.280 nan 0.000 0.544 123 I N 1.656 122.283 120.570 0.096 0.000 2.530 123 I HA -0.227 3.943 4.170 -0.000 0.000 0.257 123 I C 2.007 178.119 176.117 -0.007 0.000 1.179 123 I CA 1.741 63.080 61.300 0.066 0.000 1.440 123 I CB -0.127 37.918 38.000 0.074 0.000 1.087 123 I HN 0.316 nan 8.210 nan 0.000 0.440 124 T N -2.832 111.698 114.554 -0.040 0.000 3.113 124 T HA 0.018 4.368 4.350 -0.000 0.000 0.256 124 T C 1.666 176.314 174.700 -0.087 0.000 1.131 124 T CA 0.304 62.374 62.100 -0.049 0.000 1.074 124 T CB -0.242 68.603 68.868 -0.039 0.000 0.944 124 T HN 0.323 nan 8.240 nan 0.000 0.516 125 R N 0.122 120.517 120.500 -0.176 0.000 2.312 125 R HA 0.355 4.695 4.340 -0.000 0.000 0.205 125 R C 0.073 176.284 176.300 -0.148 0.000 0.904 125 R CA -0.156 55.820 56.100 -0.207 0.000 1.052 125 R CB 0.118 30.186 30.300 -0.386 0.000 1.014 125 R HN 0.338 nan 8.270 nan 0.000 0.503 126 I N 1.992 122.500 120.570 -0.102 0.000 2.533 126 I HA -0.049 4.121 4.170 -0.000 0.000 0.284 126 I C 1.163 177.275 176.117 -0.009 0.000 1.109 126 I CA 0.468 61.755 61.300 -0.022 0.000 1.412 126 I CB 0.966 38.984 38.000 0.029 0.000 1.396 126 I HN 0.107 nan 8.210 nan 0.000 0.543 127 K N 4.823 125.224 120.400 0.002 0.000 2.167 127 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 127 K C 0.480 177.083 176.600 0.005 0.000 1.052 127 K CA 0.525 56.812 56.287 0.002 0.000 0.956 127 K CB 0.196 32.698 32.500 0.004 0.000 0.735 127 K HN 0.492 nan 8.250 nan 0.000 0.451 128 K N 1.897 122.306 120.400 0.014 0.000 2.237 128 K HA 0.140 4.460 4.320 -0.000 0.000 0.270 128 K C -2.542 174.060 176.600 0.003 0.000 1.015 128 K CA -1.867 54.425 56.287 0.008 0.000 0.949 128 K CB 0.243 32.754 32.500 0.018 0.000 0.976 128 K HN -0.146 nan 8.250 nan 0.000 0.472 129 P HA 0.024 nan 4.420 nan 0.000 0.269 129 P C -0.965 176.325 177.300 -0.016 0.000 1.209 129 P CA -0.219 62.871 63.100 -0.016 0.000 0.776 129 P CB 0.598 32.280 31.700 -0.029 0.000 0.876 130 V N 4.542 124.449 119.914 -0.012 0.000 2.483 130 V HA 0.393 4.513 4.120 -0.000 0.000 0.297 130 V C 0.146 176.224 176.094 -0.026 0.000 1.027 130 V CA -0.432 61.867 62.300 -0.003 0.000 0.855 130 V CB 1.507 33.349 31.823 0.032 0.000 0.995 130 V HN 0.388 nan 8.190 nan 0.000 0.424 131 I N 3.706 124.246 120.570 -0.051 0.000 2.377 131 I HA 0.706 4.876 4.170 -0.000 0.000 0.293 131 I C 0.462 176.556 176.117 -0.038 0.000 0.987 131 I CA -0.545 60.691 61.300 -0.108 0.000 1.185 131 I CB 1.884 39.750 38.000 -0.224 0.000 1.341 131 I HN 0.685 nan 8.210 nan 0.000 0.455 132 A N 5.265 128.065 122.820 -0.033 0.000 2.260 132 A HA 0.757 5.077 4.320 -0.000 0.000 0.308 132 A C 0.020 177.613 177.584 0.016 0.000 1.254 132 A CA -0.492 51.560 52.037 0.026 0.000 0.874 132 A CB 0.680 19.637 19.000 -0.072 0.000 1.153 132 A HN 0.796 nan 8.150 nan 0.000 0.527 133 A N 3.364 126.254 122.820 0.116 0.000 2.582 133 A HA 0.540 4.860 4.320 -0.000 0.000 0.336 133 A C -0.262 177.407 177.584 0.142 0.000 1.445 133 A CA -0.320 51.809 52.037 0.152 0.000 0.997 133 A CB -0.190 18.907 19.000 0.161 0.000 1.148 133 A HN 0.812 nan 8.150 nan 0.000 0.514 134 V N 4.093 124.012 119.914 0.009 0.000 2.389 134 V HA 0.181 4.301 4.120 -0.000 0.000 0.264 134 V C -0.045 176.054 176.094 0.008 0.000 1.049 134 V CA -0.430 61.801 62.300 -0.115 0.000 0.932 134 V CB 0.484 32.108 31.823 -0.332 0.000 1.011 134 V HN 0.797 nan 8.190 nan 0.000 0.475 135 N N 3.432 122.173 118.700 0.070 0.000 2.362 135 N HA 0.657 5.397 4.740 -0.000 0.000 0.298 135 N C 0.491 175.985 175.510 -0.026 0.000 1.048 135 N CA 1.001 54.069 53.050 0.030 0.000 0.858 135 N CB 2.108 40.634 38.487 0.066 0.000 1.218 135 N HN 0.885 nan 8.380 nan 0.000 0.488 136 G N 1.553 110.281 108.800 -0.121 0.000 2.547 136 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.271 136 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.271 136 G C -0.765 173.966 174.900 -0.282 0.000 1.209 136 G CA -0.072 44.880 45.100 -0.246 0.000 0.959 136 G HN 0.515 nan 8.290 nan 0.000 0.563 137 Y N 1.341 121.601 120.300 -0.067 0.000 2.465 137 Y HA 0.453 5.003 4.550 -0.000 0.000 0.331 137 Y C 1.067 176.920 175.900 -0.080 0.000 1.102 137 Y CA 0.403 58.448 58.100 -0.091 0.000 1.358 137 Y CB 1.174 39.611 38.460 -0.039 0.000 1.213 137 Y HN 1.112 nan 8.280 nan 0.000 0.525 138 A N 6.098 128.902 122.820 -0.027 0.000 3.082 138 A HA 0.620 4.940 4.320 -0.000 0.000 0.328 138 A C -1.102 176.491 177.584 0.016 0.000 1.089 138 A CA -0.549 51.467 52.037 -0.035 0.000 0.802 138 A CB -0.409 18.326 19.000 -0.443 0.000 1.138 138 A HN 0.718 nan 8.150 nan 0.000 0.474 139 L N 0.948 122.217 121.223 0.078 0.000 2.330 139 L HA 0.815 5.155 4.340 -0.000 0.000 0.271 139 L C 1.372 178.275 176.870 0.055 0.000 1.013 139 L CA -0.214 54.662 54.840 0.060 0.000 0.816 139 L CB 1.419 43.486 42.059 0.013 0.000 1.287 139 L HN 0.868 nan 8.230 nan 0.000 0.435 140 G N 1.645 110.475 108.800 0.050 0.000 2.651 140 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.315 140 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.315 140 G C 0.932 175.862 174.900 0.050 0.000 1.258 140 G CA 0.531 45.653 45.100 0.037 0.000 1.002 140 G HN 1.052 nan 8.290 nan 0.000 0.551 141 G N 0.350 109.169 108.800 0.033 0.000 2.475 141 G HA2 0.146 4.106 3.960 -0.000 0.000 0.220 141 G HA3 0.146 4.106 3.960 -0.000 0.000 0.220 141 G C 1.856 176.804 174.900 0.080 0.000 1.125 141 G CA 2.045 47.167 45.100 0.037 0.000 0.755 141 G HN 1.746 nan 8.290 nan 0.000 0.565 142 G N -0.178 108.682 108.800 0.100 0.000 2.402 142 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 142 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 142 G C 1.948 177.009 174.900 0.267 0.000 1.162 142 G CA 1.287 46.510 45.100 0.204 0.000 0.777 142 G HN 0.493 nan 8.290 nan 0.000 0.539 143 C N 0.561 119.966 119.300 0.174 0.000 2.446 143 C HA 0.042 4.502 4.460 -0.000 0.000 0.277 143 C C 2.785 177.866 174.990 0.153 0.000 1.275 143 C CA 1.481 60.612 59.018 0.188 0.000 1.727 143 C CB -0.865 26.987 27.740 0.187 0.000 2.010 143 C HN 0.609 nan 8.230 nan 0.000 0.486 144 E N 0.046 120.313 120.200 0.112 0.000 2.150 144 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 144 E C 1.923 178.574 176.600 0.086 0.000 0.985 144 E CA 1.195 57.638 56.400 0.072 0.000 0.814 144 E CB -0.273 29.454 29.700 0.046 0.000 0.752 144 E HN 0.623 nan 8.360 nan 0.000 0.466 145 L N 0.963 122.272 121.223 0.143 0.000 2.056 145 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 145 L C 2.202 179.194 176.870 0.204 0.000 1.078 145 L CA 1.980 56.928 54.840 0.179 0.000 0.749 145 L CB -0.600 41.602 42.059 0.239 0.000 0.901 145 L HN 0.021 nan 8.230 nan 0.000 0.433 146 A N -0.548 122.397 122.820 0.208 0.000 1.902 146 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 146 A C 2.276 179.873 177.584 0.021 0.000 1.181 146 A CA 2.136 54.187 52.037 0.023 0.000 0.623 146 A CB -0.619 18.274 19.000 -0.179 0.000 0.818 146 A HN 0.556 nan 8.150 nan 0.000 0.443 147 M N -1.406 118.212 119.600 0.029 0.000 2.460 147 M HA -0.008 4.472 4.480 -0.000 0.000 0.263 147 M C 2.069 178.347 176.300 -0.036 0.000 1.071 147 M CA 1.034 56.319 55.300 -0.023 0.000 1.096 147 M CB -0.289 32.290 32.600 -0.035 0.000 1.408 147 M HN 0.421 nan 8.290 nan 0.000 0.463 148 M N -0.898 118.702 119.600 0.001 0.000 2.419 148 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 148 M C 0.710 177.010 176.300 0.001 0.000 1.082 148 M CA 0.203 55.499 55.300 -0.007 0.000 1.119 148 M CB -0.068 32.544 32.600 0.020 0.000 1.398 148 M HN 0.237 nan 8.290 nan 0.000 0.453 149 C N 1.496 120.807 119.300 0.018 0.000 2.657 149 C HA -0.010 4.450 4.460 -0.000 0.000 0.404 149 C C 1.711 176.696 174.990 -0.008 0.000 1.291 149 C CA -0.856 58.172 59.018 0.016 0.000 2.218 149 C CB 0.328 28.085 27.740 0.029 0.000 2.687 149 C HN 0.517 nan 8.230 nan 0.000 0.634 150 D N 0.607 121.003 120.400 -0.007 0.000 2.144 150 D HA 0.030 4.670 4.640 -0.000 0.000 0.200 150 D C 0.334 176.628 176.300 -0.010 0.000 0.978 150 D CA 1.542 55.540 54.000 -0.004 0.000 0.833 150 D CB 0.189 40.987 40.800 -0.003 0.000 0.961 150 D HN 0.508 nan 8.370 nan 0.000 0.470 151 I N 0.401 120.950 120.570 -0.036 0.000 2.730 151 I HA 0.322 4.492 4.170 -0.000 0.000 0.298 151 I C -0.646 175.439 176.117 -0.054 0.000 1.089 151 I CA -0.680 60.593 61.300 -0.045 0.000 1.041 151 I CB 3.067 41.000 38.000 -0.111 0.000 1.235 151 I HN -0.304 nan 8.210 nan 0.000 0.423 152 I N 5.009 125.591 120.570 0.019 0.000 2.447 152 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 152 I C -1.381 174.905 176.117 0.283 0.000 1.023 152 I CA -0.738 60.598 61.300 0.061 0.000 1.083 152 I CB 1.635 39.640 38.000 0.008 0.000 1.245 152 I HN 0.329 nan 8.210 nan 0.000 0.434 153 Y N 4.075 124.417 120.300 0.069 0.000 2.377 153 Y HA 0.713 5.263 4.550 -0.000 0.000 0.339 153 Y C 0.278 176.256 175.900 0.130 0.000 1.011 153 Y CA -1.611 56.568 58.100 0.131 0.000 1.093 153 Y CB 2.150 40.757 38.460 0.244 0.000 1.201 153 Y HN 0.550 nan 8.280 nan 0.000 0.455 154 A N 1.895 124.862 122.820 0.245 0.000 2.342 154 A HA 0.758 5.078 4.320 -0.000 0.000 0.323 154 A C 0.247 177.917 177.584 0.144 0.000 1.125 154 A CA -0.318 51.841 52.037 0.204 0.000 0.785 154 A CB 0.715 19.867 19.000 0.255 0.000 1.221 154 A HN 0.849 nan 8.150 nan 0.000 0.463 155 G N 0.118 108.989 108.800 0.119 0.000 2.569 155 G HA2 0.378 4.338 3.960 -0.000 0.000 0.249 155 G HA3 0.378 4.338 3.960 -0.000 0.000 0.249 155 G C 0.471 175.399 174.900 0.047 0.000 1.216 155 G CA -0.036 45.120 45.100 0.094 0.000 0.845 155 G HN 0.886 nan 8.290 nan 0.000 0.568 156 E N -0.134 120.087 120.200 0.035 0.000 2.187 156 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 156 E C 1.434 178.030 176.600 -0.005 0.000 1.004 156 E CA 1.310 57.715 56.400 0.008 0.000 0.813 156 E CB 0.113 29.818 29.700 0.007 0.000 0.736 156 E HN 0.478 nan 8.360 nan 0.000 0.468 157 K N -0.510 119.877 120.400 -0.022 0.000 2.593 157 K HA 0.344 4.664 4.320 -0.000 0.000 0.208 157 K C -0.253 176.284 176.600 -0.106 0.000 1.051 157 K CA -0.141 56.111 56.287 -0.059 0.000 1.111 157 K CB 1.284 33.738 32.500 -0.077 0.000 0.849 157 K HN -0.017 nan 8.250 nan 0.000 0.479 158 A N 1.517 124.294 122.820 -0.073 0.000 2.366 158 A HA 0.203 4.523 4.320 -0.000 0.000 0.249 158 A C -0.232 177.256 177.584 -0.161 0.000 1.084 158 A CA 0.148 52.089 52.037 -0.160 0.000 0.794 158 A CB 0.441 19.375 19.000 -0.111 0.000 1.034 158 A HN 0.340 nan 8.150 nan 0.000 0.491 159 Q N -0.275 119.332 119.800 -0.321 0.000 2.271 159 Q HA 0.506 4.846 4.340 -0.000 0.000 0.268 159 Q C -1.967 173.857 176.000 -0.293 0.000 1.021 159 Q CA -0.165 55.553 55.803 -0.141 0.000 0.802 159 Q CB 2.063 30.777 28.738 -0.040 0.000 1.282 159 Q HN 0.651 nan 8.270 nan 0.000 0.431 160 F N 0.151 120.128 119.950 0.045 0.000 2.492 160 F HA 0.887 5.414 4.527 -0.000 0.000 0.327 160 F C 0.774 176.602 175.800 0.046 0.000 1.079 160 F CA -0.482 57.541 58.000 0.039 0.000 0.967 160 F CB 2.446 41.447 39.000 0.002 0.000 1.169 160 F HN 0.570 nan 8.300 nan 0.000 0.472 161 G N 1.196 110.122 108.800 0.210 0.000 2.489 161 G HA2 0.454 4.414 3.960 -0.000 0.000 0.291 161 G HA3 0.454 4.414 3.960 -0.000 0.000 0.291 161 G C -2.214 172.743 174.900 0.094 0.000 1.487 161 G CA -0.827 44.351 45.100 0.130 0.000 0.795 161 G HN 0.293 nan 8.290 nan 0.000 0.513 162 Q N 0.819 120.658 119.800 0.064 0.000 2.674 162 Q HA 0.279 4.619 4.340 -0.000 0.000 0.249 162 Q C -2.182 173.835 176.000 0.028 0.000 1.011 162 Q CA -1.636 54.194 55.803 0.044 0.000 0.734 162 Q CB 2.704 31.465 28.738 0.038 0.000 1.201 162 Q HN 0.441 nan 8.270 nan 0.000 0.498 163 P HA 0.041 nan 4.420 nan 0.000 0.253 163 P C 0.461 177.762 177.300 0.002 0.000 1.260 163 P CA 0.214 63.318 63.100 0.006 0.000 0.800 163 P CB 0.650 32.345 31.700 -0.008 0.000 1.162 164 E N 0.215 120.418 120.200 0.006 0.000 2.147 164 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 164 E C 1.721 178.324 176.600 0.005 0.000 1.005 164 E CA 0.990 57.392 56.400 0.004 0.000 0.810 164 E CB -0.969 28.736 29.700 0.008 0.000 0.736 164 E HN 0.186 nan 8.360 nan 0.000 0.460 165 I N 0.290 120.864 120.570 0.007 0.000 2.286 165 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 165 I C 1.586 177.705 176.117 0.004 0.000 1.115 165 I CA 1.275 62.579 61.300 0.007 0.000 1.392 165 I CB -0.029 37.976 38.000 0.008 0.000 1.065 165 I HN 0.103 nan 8.210 nan 0.000 0.418 166 L N -0.560 120.663 121.223 0.001 0.000 2.456 166 L HA -0.102 4.238 4.340 -0.000 0.000 0.224 166 L C 1.718 178.585 176.870 -0.004 0.000 1.148 166 L CA 0.670 55.509 54.840 -0.002 0.000 0.825 166 L CB -0.511 41.544 42.059 -0.006 0.000 0.937 166 L HN 0.236 nan 8.230 nan 0.000 0.450 167 L N -0.503 120.718 121.223 -0.003 0.000 2.667 167 L HA 0.297 4.637 4.340 -0.000 0.000 0.232 167 L C 1.268 178.139 176.870 0.002 0.000 1.138 167 L CA 0.231 55.069 54.840 -0.003 0.000 0.921 167 L CB 0.015 42.070 42.059 -0.006 0.000 1.180 167 L HN 0.365 nan 8.230 nan 0.000 0.487 168 G N 0.482 109.284 108.800 0.004 0.000 2.147 168 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 168 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 168 G C 0.175 175.082 174.900 0.012 0.000 1.005 168 G CA 0.574 45.678 45.100 0.007 0.000 0.713 168 G HN 0.342 nan 8.290 nan 0.000 0.515 169 T N -0.803 113.758 114.554 0.012 0.000 2.778 169 T HA 0.750 5.100 4.350 -0.000 0.000 0.293 169 T C -0.218 174.491 174.700 0.014 0.000 1.144 169 T CA -0.055 62.055 62.100 0.016 0.000 1.010 169 T CB 1.490 70.367 68.868 0.016 0.000 1.325 169 T HN 1.243 nan 8.240 nan 0.000 0.515 170 I N -0.459 120.121 120.570 0.017 0.000 2.957 170 I HA 0.789 4.959 4.170 -0.000 0.000 0.310 170 I C -2.826 173.298 176.117 0.012 0.000 1.063 170 I CA -3.147 58.161 61.300 0.015 0.000 1.033 170 I CB 1.932 39.942 38.000 0.017 0.000 1.230 170 I HN 0.344 nan 8.210 nan 0.000 0.447 171 P HA 0.153 nan 4.420 nan 0.000 0.265 171 P C 0.290 177.593 177.300 0.005 0.000 1.193 171 P CA 0.133 63.239 63.100 0.009 0.000 0.765 171 P CB 0.662 32.369 31.700 0.011 0.000 0.823 172 G N 1.727 110.527 108.800 0.000 0.000 3.596 172 G HA2 0.377 4.337 3.960 -0.000 0.000 0.274 172 G HA3 0.377 4.337 3.960 -0.000 0.000 0.274 172 G C 0.409 175.302 174.900 -0.012 0.000 1.007 172 G CA 0.093 45.189 45.100 -0.007 0.000 0.825 172 G HN 0.594 nan 8.290 nan 0.000 0.508 173 A N -0.219 122.597 122.820 -0.007 0.000 2.959 173 A HA 0.594 4.914 4.320 -0.000 0.000 0.280 173 A C 1.334 178.912 177.584 -0.009 0.000 0.953 173 A CA 0.534 52.566 52.037 -0.008 0.000 1.047 173 A CB -0.404 18.596 19.000 -0.001 0.000 1.147 173 A HN 1.428 nan 8.150 nan 0.000 0.489 174 G N -1.056 107.735 108.800 -0.015 0.000 2.157 174 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.248 174 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.248 174 G C 1.300 176.185 174.900 -0.024 0.000 0.979 174 G CA 0.665 45.749 45.100 -0.027 0.000 0.650 174 G HN 1.507 nan 8.290 nan 0.000 0.529 175 G N 0.219 109.014 108.800 -0.008 0.000 2.432 175 G HA2 0.045 4.005 3.960 -0.000 0.000 0.219 175 G HA3 0.045 4.005 3.960 -0.000 0.000 0.219 175 G C 1.790 176.686 174.900 -0.007 0.000 1.135 175 G CA 2.302 47.402 45.100 -0.000 0.000 0.767 175 G HN 1.526 nan 8.290 nan 0.000 0.550 176 T N -3.035 111.515 114.554 -0.007 0.000 3.100 176 T HA 0.169 4.519 4.350 -0.000 0.000 0.253 176 T C 2.004 176.694 174.700 -0.015 0.000 1.118 176 T CA 0.698 62.794 62.100 -0.007 0.000 1.058 176 T CB 0.249 69.118 68.868 0.000 0.000 0.953 176 T HN 0.152 nan 8.240 nan 0.000 0.515 177 Q N 1.251 121.034 119.800 -0.028 0.000 2.389 177 Q HA 0.308 4.648 4.340 -0.000 0.000 0.201 177 Q C 2.532 178.486 176.000 -0.077 0.000 0.956 177 Q CA 0.691 56.470 55.803 -0.042 0.000 0.871 177 Q CB -0.148 28.564 28.738 -0.043 0.000 0.990 177 Q HN 0.488 nan 8.270 nan 0.000 0.554 178 R N 0.473 120.911 120.500 -0.103 0.000 2.115 178 R HA -0.037 4.303 4.340 -0.000 0.000 0.226 178 R C 2.275 178.506 176.300 -0.116 0.000 1.100 178 R CA 0.629 56.634 56.100 -0.158 0.000 0.980 178 R CB -0.243 29.961 30.300 -0.159 0.000 0.875 178 R HN 0.079 nan 8.270 nan 0.000 0.445 179 L N 0.745 121.926 121.223 -0.071 0.000 2.027 179 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 179 L C 1.879 178.722 176.870 -0.046 0.000 1.074 179 L CA 1.965 56.772 54.840 -0.056 0.000 0.745 179 L CB -0.700 41.342 42.059 -0.028 0.000 0.898 179 L HN 0.032 nan 8.230 nan 0.000 0.433 180 T N -0.286 114.248 114.554 -0.033 0.000 2.708 180 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 180 T C 1.972 176.667 174.700 -0.009 0.000 1.037 180 T CA 1.709 63.799 62.100 -0.017 0.000 1.146 180 T CB -0.291 68.573 68.868 -0.008 0.000 0.865 180 T HN 0.342 nan 8.240 nan 0.000 0.435 181 R N 0.804 121.295 120.500 -0.015 0.000 2.152 181 R HA 0.062 4.402 4.340 -0.000 0.000 0.232 181 R C 2.535 178.858 176.300 0.038 0.000 1.117 181 R CA 1.162 57.279 56.100 0.028 0.000 0.981 181 R CB -0.246 30.059 30.300 0.009 0.000 0.870 181 R HN 0.386 nan 8.270 nan 0.000 0.451 182 A N -0.272 122.537 122.820 -0.017 0.000 1.973 182 A HA 0.066 4.386 4.320 -0.000 0.000 0.210 182 A C 1.930 179.498 177.584 -0.027 0.000 1.200 182 A CA 0.341 52.367 52.037 -0.018 0.000 0.707 182 A CB 0.399 19.359 19.000 -0.067 0.000 0.862 182 A HN 0.107 nan 8.150 nan 0.000 0.461 183 V N -0.947 118.946 119.914 -0.035 0.000 3.565 183 V HA 0.411 4.531 4.120 -0.000 0.000 0.260 183 V C 1.069 177.151 176.094 -0.019 0.000 1.231 183 V CA 1.059 63.337 62.300 -0.037 0.000 1.100 183 V CB -0.293 31.500 31.823 -0.050 0.000 0.807 183 V HN 1.132 nan 8.190 nan 0.000 0.454 184 G N 0.320 109.115 108.800 -0.009 0.000 2.663 184 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 184 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 184 G C 0.287 175.186 174.900 -0.003 0.000 1.246 184 G CA 0.185 45.284 45.100 -0.003 0.000 0.795 184 G HN 0.182 nan 8.290 nan 0.000 0.627 185 K N 0.067 120.467 120.400 0.001 0.000 2.026 185 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 185 K C 2.823 179.423 176.600 0.000 0.000 1.048 185 K CA 2.224 58.512 56.287 0.001 0.000 0.929 185 K CB -0.381 32.121 32.500 0.003 0.000 0.713 185 K HN 0.553 nan 8.250 nan 0.000 0.439 186 S N 0.708 116.408 115.700 -0.001 0.000 2.359 186 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 186 S C 1.901 176.500 174.600 -0.000 0.000 1.038 186 S CA 1.599 59.798 58.200 -0.000 0.000 1.051 186 S CB -0.401 62.798 63.200 -0.001 0.000 0.944 186 S HN 0.361 nan 8.310 nan 0.000 0.433 187 L N 1.578 122.799 121.223 -0.003 0.000 2.083 187 L HA 0.117 4.457 4.340 -0.000 0.000 0.209 187 L C 2.464 179.334 176.870 -0.001 0.000 1.083 187 L CA 2.023 56.861 54.840 -0.003 0.000 0.752 187 L CB -1.176 40.878 42.059 -0.009 0.000 0.899 187 L HN 0.350 nan 8.230 nan 0.000 0.433 188 A N -0.932 121.886 122.820 -0.003 0.000 1.902 188 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 188 A C 2.234 179.820 177.584 0.004 0.000 1.181 188 A CA 2.061 54.097 52.037 -0.002 0.000 0.623 188 A CB -0.512 18.485 19.000 -0.005 0.000 0.818 188 A HN 0.446 nan 8.150 nan 0.000 0.443 189 M N -0.824 118.778 119.600 0.004 0.000 2.117 189 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 189 M C 2.065 178.369 176.300 0.008 0.000 1.065 189 M CA 1.668 56.971 55.300 0.006 0.000 1.114 189 M CB -1.269 31.334 32.600 0.005 0.000 1.361 189 M HN 0.607 nan 8.290 nan 0.000 0.408 190 E N -0.013 120.191 120.200 0.008 0.000 2.058 190 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 190 E C 2.050 178.659 176.600 0.014 0.000 0.997 190 E CA 1.377 57.783 56.400 0.010 0.000 0.801 190 E CB 0.034 29.740 29.700 0.009 0.000 0.746 190 E HN 0.442 nan 8.360 nan 0.000 0.450 191 M N -0.298 119.312 119.600 0.017 0.000 2.099 191 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 191 M C 2.337 178.650 176.300 0.023 0.000 1.067 191 M CA 1.002 56.317 55.300 0.024 0.000 1.124 191 M CB 0.005 32.623 32.600 0.029 0.000 1.353 191 M HN 0.038 nan 8.290 nan 0.000 0.410 192 V N 0.669 120.593 119.914 0.017 0.000 2.427 192 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 192 V C 2.116 178.218 176.094 0.013 0.000 1.051 192 V CA 1.415 63.724 62.300 0.016 0.000 1.048 192 V CB -0.530 31.300 31.823 0.012 0.000 0.666 192 V HN 0.467 nan 8.190 nan 0.000 0.456 193 L N 0.169 121.399 121.223 0.012 0.000 2.341 193 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 193 L C 2.385 179.261 176.870 0.010 0.000 1.115 193 L CA 1.567 56.413 54.840 0.010 0.000 0.820 193 L CB -0.565 41.499 42.059 0.008 0.000 0.944 193 L HN 0.566 nan 8.230 nan 0.000 0.452 194 T N -5.300 109.261 114.554 0.012 0.000 2.978 194 T HA 0.252 4.602 4.350 -0.000 0.000 0.248 194 T C 1.501 176.209 174.700 0.014 0.000 1.018 194 T CA 0.592 62.700 62.100 0.012 0.000 1.026 194 T CB 0.856 69.732 68.868 0.013 0.000 1.032 194 T HN 0.304 nan 8.240 nan 0.000 0.485 195 G N 1.619 110.430 108.800 0.017 0.000 2.159 195 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.256 195 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.256 195 G C -0.362 174.554 174.900 0.026 0.000 0.977 195 G CA 0.034 45.145 45.100 0.019 0.000 0.652 195 G HN 0.605 nan 8.290 nan 0.000 0.531 196 D N 0.336 120.754 120.400 0.029 0.000 2.423 196 D HA 0.415 5.055 4.640 -0.000 0.000 0.238 196 D C 1.194 177.527 176.300 0.054 0.000 1.142 196 D CA 0.239 54.261 54.000 0.036 0.000 0.884 196 D CB 0.459 41.278 40.800 0.031 0.000 1.199 196 D HN 0.413 nan 8.370 nan 0.000 0.438 197 R N 0.817 121.356 120.500 0.066 0.000 2.536 197 R HA 0.639 4.979 4.340 -0.000 0.000 0.279 197 R C 0.032 176.388 176.300 0.093 0.000 1.001 197 R CA -0.805 55.352 56.100 0.094 0.000 1.027 197 R CB 1.206 31.573 30.300 0.112 0.000 1.096 197 R HN 0.482 nan 8.270 nan 0.000 0.502 198 I N -1.967 118.679 120.570 0.127 0.000 2.740 198 I HA 0.487 4.657 4.170 -0.000 0.000 0.303 198 I C 0.234 176.441 176.117 0.150 0.000 1.044 198 I CA -0.925 60.442 61.300 0.111 0.000 1.064 198 I CB 2.216 40.269 38.000 0.088 0.000 1.249 198 I HN 0.601 nan 8.210 nan 0.000 0.433 199 S N 3.645 119.406 115.700 0.103 0.000 2.634 199 S HA 0.515 4.985 4.470 -0.000 0.000 0.261 199 S C 1.235 175.923 174.600 0.147 0.000 1.271 199 S CA -0.073 58.187 58.200 0.100 0.000 0.985 199 S CB 1.386 64.615 63.200 0.048 0.000 0.968 199 S HN 0.986 nan 8.310 nan 0.000 0.568 200 A N 0.363 123.261 122.820 0.130 0.000 1.930 200 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 200 A C 2.231 179.839 177.584 0.041 0.000 1.175 200 A CA 1.546 53.673 52.037 0.150 0.000 0.627 200 A CB -1.192 17.869 19.000 0.101 0.000 0.815 200 A HN 0.802 nan 8.150 nan 0.000 0.443 201 Q N 0.449 120.257 119.800 0.013 0.000 2.124 201 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 201 Q C 1.518 177.502 176.000 -0.025 0.000 0.977 201 Q CA 1.717 57.508 55.803 -0.020 0.000 0.850 201 Q CB -0.299 28.429 28.738 -0.017 0.000 0.901 201 Q HN 0.626 nan 8.270 nan 0.000 0.429 202 D N 0.060 120.455 120.400 -0.007 0.000 2.097 202 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 202 D C 1.769 178.037 176.300 -0.055 0.000 0.984 202 D CA 1.464 55.453 54.000 -0.018 0.000 0.826 202 D CB -0.317 40.487 40.800 0.006 0.000 0.973 202 D HN 0.271 nan 8.370 nan 0.000 0.460 203 A N 1.048 123.821 122.820 -0.078 0.000 1.908 203 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 203 A C 2.097 179.571 177.584 -0.183 0.000 1.181 203 A CA 1.815 53.725 52.037 -0.211 0.000 0.627 203 A CB -0.475 18.260 19.000 -0.442 0.000 0.818 203 A HN 0.153 nan 8.150 nan 0.000 0.445 204 K N -1.300 119.024 120.400 -0.126 0.000 2.025 204 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 204 K C 2.313 178.860 176.600 -0.087 0.000 1.049 204 K CA 1.530 57.751 56.287 -0.110 0.000 0.933 204 K CB -0.161 32.278 32.500 -0.102 0.000 0.714 204 K HN 0.341 nan 8.250 nan 0.000 0.438 205 Q N 0.224 119.981 119.800 -0.072 0.000 2.135 205 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 205 Q C 1.666 177.633 176.000 -0.054 0.000 0.981 205 Q CA 1.977 57.746 55.803 -0.055 0.000 0.856 205 Q CB -0.271 28.441 28.738 -0.043 0.000 0.902 205 Q HN 0.433 nan 8.270 nan 0.000 0.425 206 A N -1.672 121.109 122.820 -0.065 0.000 2.167 206 A HA 0.344 4.664 4.320 -0.000 0.000 0.214 206 A C 1.495 179.040 177.584 -0.065 0.000 1.151 206 A CA 1.081 53.081 52.037 -0.062 0.000 0.735 206 A CB -0.315 18.643 19.000 -0.070 0.000 0.802 206 A HN 0.502 nan 8.150 nan 0.000 0.467 207 G N -1.816 106.937 108.800 -0.078 0.000 2.157 207 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.239 207 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.239 207 G C 0.720 175.564 174.900 -0.093 0.000 0.982 207 G CA 0.510 45.570 45.100 -0.067 0.000 0.650 207 G HN 0.710 nan 8.290 nan 0.000 0.527 208 L N 0.653 121.780 121.223 -0.159 0.000 2.072 208 L HA 0.463 4.803 4.340 -0.000 0.000 0.205 208 L C 1.560 178.288 176.870 -0.235 0.000 1.079 208 L CA 2.327 57.026 54.840 -0.236 0.000 0.752 208 L CB 0.033 41.855 42.059 -0.395 0.000 0.906 208 L HN 0.964 nan 8.230 nan 0.000 0.436 209 V N -3.559 116.223 119.914 -0.219 0.000 2.769 209 V HA 0.557 4.677 4.120 -0.000 0.000 0.312 209 V C 0.637 176.699 176.094 -0.054 0.000 1.061 209 V CA 0.127 62.355 62.300 -0.120 0.000 0.931 209 V CB 1.564 33.311 31.823 -0.127 0.000 1.010 209 V HN 0.192 nan 8.190 nan 0.000 0.433 210 S N 1.393 117.112 115.700 0.032 0.000 2.517 210 S HA 0.412 4.882 4.470 -0.000 0.000 0.214 210 S C 0.386 174.932 174.600 -0.090 0.000 0.991 210 S CA -0.269 57.939 58.200 0.012 0.000 0.906 210 S CB -0.184 63.072 63.200 0.094 0.000 0.789 210 S HN 0.783 nan 8.310 nan 0.000 0.513 211 K N 0.768 121.063 120.400 -0.175 0.000 2.551 211 K HA 0.546 4.866 4.320 -0.000 0.000 0.269 211 K C -1.628 174.659 176.600 -0.521 0.000 0.949 211 K CA -0.352 55.617 56.287 -0.530 0.000 0.849 211 K CB 2.247 34.118 32.500 -1.048 0.000 1.411 211 K HN 0.088 nan 8.250 nan 0.000 0.432 212 I N 2.197 122.346 120.570 -0.702 0.000 2.466 212 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 212 I C -1.074 174.642 176.117 -0.668 0.000 1.026 212 I CA -0.736 60.291 61.300 -0.455 0.000 1.078 212 I CB 1.037 38.894 38.000 -0.238 0.000 1.249 212 I HN 0.364 nan 8.210 nan 0.000 0.429 213 F N 5.701 125.613 119.950 -0.064 0.000 2.593 213 F HA 0.574 5.101 4.527 -0.000 0.000 0.320 213 F C -2.349 173.441 175.800 -0.017 0.000 1.060 213 F CA -2.598 55.372 58.000 -0.049 0.000 0.940 213 F CB 1.307 40.279 39.000 -0.046 0.000 1.268 213 F HN 0.165 nan 8.300 nan 0.000 0.475 214 P HA 0.037 nan 4.420 nan 0.000 0.267 214 P C 0.901 178.262 177.300 0.102 0.000 1.200 214 P CA 0.113 63.278 63.100 0.107 0.000 0.772 214 P CB 0.595 32.346 31.700 0.085 0.000 0.855 215 V N 2.808 122.761 119.914 0.064 0.000 2.278 215 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 215 V C 1.875 177.999 176.094 0.050 0.000 1.062 215 V CA 2.274 64.605 62.300 0.053 0.000 1.038 215 V CB -1.339 30.500 31.823 0.025 0.000 0.646 215 V HN 0.618 nan 8.190 nan 0.000 0.447 216 E N 0.788 121.012 120.200 0.040 0.000 2.150 216 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 216 E C 2.017 178.631 176.600 0.023 0.000 0.985 216 E CA 1.592 58.009 56.400 0.029 0.000 0.814 216 E CB -0.483 29.230 29.700 0.022 0.000 0.752 216 E HN 0.808 nan 8.360 nan 0.000 0.466 217 T N -1.900 112.669 114.554 0.025 0.000 3.054 217 T HA 0.188 4.538 4.350 -0.000 0.000 0.255 217 T C 1.533 176.207 174.700 -0.043 0.000 1.035 217 T CA -0.281 61.811 62.100 -0.014 0.000 0.941 217 T CB -0.075 68.774 68.868 -0.031 0.000 1.026 217 T HN 0.064 nan 8.240 nan 0.000 0.533 218 L N 2.300 123.545 121.223 0.037 0.000 1.978 218 L HA -0.101 4.239 4.340 -0.000 0.000 0.218 218 L C 2.414 179.310 176.870 0.042 0.000 1.075 218 L CA 1.964 56.854 54.840 0.084 0.000 0.767 218 L CB -0.937 41.218 42.059 0.159 0.000 0.890 218 L HN 0.197 nan 8.230 nan 0.000 0.434 219 V N -0.036 119.907 119.914 0.049 0.000 2.407 219 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 219 V C 2.589 178.681 176.094 -0.004 0.000 1.055 219 V CA 2.012 64.337 62.300 0.041 0.000 1.049 219 V CB -0.924 30.927 31.823 0.046 0.000 0.662 219 V HN 0.678 nan 8.190 nan 0.000 0.455 220 E N 0.230 120.409 120.200 -0.036 0.000 2.051 220 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 220 E C 2.185 178.723 176.600 -0.102 0.000 0.991 220 E CA 1.382 57.746 56.400 -0.059 0.000 0.799 220 E CB -0.067 29.596 29.700 -0.062 0.000 0.748 220 E HN 0.615 nan 8.360 nan 0.000 0.449 221 E N 0.320 120.394 120.200 -0.210 0.000 2.110 221 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 221 E C 1.986 178.543 176.600 -0.072 0.000 0.988 221 E CA 1.025 57.212 56.400 -0.355 0.000 0.804 221 E CB -0.210 28.808 29.700 -1.135 0.000 0.745 221 E HN 0.390 nan 8.360 nan 0.000 0.458 222 A N 1.057 123.904 122.820 0.044 0.000 1.969 222 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 222 A C 2.256 179.817 177.584 -0.039 0.000 1.169 222 A CA 0.777 52.843 52.037 0.048 0.000 0.635 222 A CB -0.494 18.523 19.000 0.028 0.000 0.810 222 A HN 0.136 nan 8.150 nan 0.000 0.445 223 I N -0.779 119.772 120.570 -0.032 0.000 2.315 223 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 223 I C 2.749 178.846 176.117 -0.034 0.000 1.117 223 I CA 1.157 62.432 61.300 -0.042 0.000 1.404 223 I CB -0.247 37.731 38.000 -0.036 0.000 1.071 223 I HN 0.422 nan 8.210 nan 0.000 0.419 224 Q N -0.545 119.240 119.800 -0.025 0.000 2.084 224 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 224 Q C 2.522 178.531 176.000 0.015 0.000 0.978 224 Q CA 1.914 57.711 55.803 -0.010 0.000 0.844 224 Q CB -0.309 28.417 28.738 -0.020 0.000 0.898 224 Q HN 0.620 nan 8.270 nan 0.000 0.426 225 C N 0.008 119.332 119.300 0.040 0.000 2.446 225 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 225 C C 2.807 177.788 174.990 -0.015 0.000 1.275 225 C CA 0.984 60.032 59.018 0.051 0.000 1.727 225 C CB -0.993 26.796 27.740 0.083 0.000 2.010 225 C HN 0.604 nan 8.230 nan 0.000 0.486 226 A N -0.310 122.479 122.820 -0.052 0.000 1.933 226 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 226 A C 2.080 179.638 177.584 -0.043 0.000 1.175 226 A CA 1.994 53.992 52.037 -0.065 0.000 0.628 226 A CB -0.765 18.184 19.000 -0.085 0.000 0.814 226 A HN 0.793 nan 8.150 nan 0.000 0.444 227 E N -0.183 120.000 120.200 -0.029 0.000 2.017 227 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 227 E C 2.055 178.656 176.600 0.001 0.000 0.997 227 E CA 1.439 57.830 56.400 -0.015 0.000 0.804 227 E CB -0.109 29.586 29.700 -0.008 0.000 0.757 227 E HN 0.549 nan 8.360 nan 0.000 0.448 228 K N 0.212 120.620 120.400 0.013 0.000 2.034 228 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 228 K C 2.203 178.814 176.600 0.018 0.000 1.051 228 K CA 1.757 58.060 56.287 0.027 0.000 0.931 228 K CB -0.328 32.195 32.500 0.038 0.000 0.715 228 K HN 0.236 nan 8.250 nan 0.000 0.446 229 I N 0.689 121.259 120.570 0.000 0.000 2.286 229 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 229 I C 2.444 178.548 176.117 -0.022 0.000 1.115 229 I CA 1.120 62.411 61.300 -0.016 0.000 1.392 229 I CB -0.403 37.580 38.000 -0.028 0.000 1.065 229 I HN 0.165 nan 8.210 nan 0.000 0.418 230 A N 0.825 123.634 122.820 -0.018 0.000 2.019 230 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 230 A C 1.970 179.560 177.584 0.011 0.000 1.164 230 A CA 1.612 53.640 52.037 -0.015 0.000 0.644 230 A CB -0.587 18.400 19.000 -0.022 0.000 0.805 230 A HN 0.401 nan 8.150 nan 0.000 0.449 231 N N 0.873 119.592 118.700 0.032 0.000 2.309 231 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 231 N C 0.209 175.797 175.510 0.130 0.000 1.018 231 N CA 0.517 53.617 53.050 0.085 0.000 0.876 231 N CB -0.332 38.210 38.487 0.091 0.000 0.972 231 N HN 0.480 nan 8.380 nan 0.000 0.434 232 N N -0.027 118.682 118.700 0.014 0.000 2.408 232 N HA -0.012 4.728 4.740 -0.000 0.000 0.260 232 N C -0.030 175.302 175.510 -0.296 0.000 1.242 232 N CA -0.088 52.851 53.050 -0.186 0.000 0.959 232 N CB 0.418 38.788 38.487 -0.196 0.000 1.201 232 N HN -0.079 nan 8.380 nan 0.000 0.511 233 S N -0.071 115.215 115.700 -0.689 0.000 2.525 233 S HA 0.023 4.493 4.470 -0.000 0.000 0.285 233 S C 1.155 175.632 174.600 -0.205 0.000 1.283 233 S CA -0.187 57.768 58.200 -0.408 0.000 1.072 233 S CB 0.220 63.108 63.200 -0.520 0.000 0.867 233 S HN 0.351 nan 8.310 nan 0.000 0.492 234 K N 3.943 124.287 120.400 -0.092 0.000 2.057 234 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 234 K C 1.850 178.418 176.600 -0.054 0.000 1.049 234 K CA 1.656 57.910 56.287 -0.054 0.000 0.931 234 K CB -0.240 32.253 32.500 -0.012 0.000 0.714 234 K HN 0.781 nan 8.250 nan 0.000 0.440 235 I N 0.917 121.456 120.570 -0.052 0.000 2.315 235 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 235 I C 1.654 177.729 176.117 -0.070 0.000 1.117 235 I CA 1.083 62.354 61.300 -0.048 0.000 1.404 235 I CB 0.123 38.096 38.000 -0.045 0.000 1.071 235 I HN 0.070 nan 8.210 nan 0.000 0.419 236 I N 0.159 120.662 120.570 -0.111 0.000 2.353 236 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 236 I C 2.626 178.686 176.117 -0.096 0.000 1.119 236 I CA 1.117 62.346 61.300 -0.118 0.000 1.417 236 I CB -1.318 36.569 38.000 -0.189 0.000 1.078 236 I HN 0.121 nan 8.210 nan 0.000 0.421 237 V N 1.529 121.379 119.914 -0.107 0.000 2.407 237 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 237 V C 2.822 178.889 176.094 -0.046 0.000 1.055 237 V CA 1.758 64.012 62.300 -0.077 0.000 1.049 237 V CB -0.966 30.810 31.823 -0.078 0.000 0.662 237 V HN 0.447 nan 8.190 nan 0.000 0.455 238 A N -0.787 122.009 122.820 -0.040 0.000 1.933 238 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 238 A C 2.210 179.783 177.584 -0.017 0.000 1.175 238 A CA 2.079 54.103 52.037 -0.022 0.000 0.628 238 A CB -0.427 18.562 19.000 -0.017 0.000 0.814 238 A HN 0.507 nan 8.150 nan 0.000 0.444 239 M N -0.660 118.927 119.600 -0.022 0.000 2.132 239 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 239 M C 2.527 178.824 176.300 -0.006 0.000 1.065 239 M CA 1.306 56.599 55.300 -0.011 0.000 1.122 239 M CB -0.347 32.247 32.600 -0.011 0.000 1.365 239 M HN 0.464 nan 8.290 nan 0.000 0.411 240 A N 0.703 123.515 122.820 -0.013 0.000 1.877 240 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 240 A C 2.115 179.696 177.584 -0.005 0.000 1.186 240 A CA 2.086 54.117 52.037 -0.009 0.000 0.620 240 A CB -0.674 18.314 19.000 -0.019 0.000 0.822 240 A HN 0.472 nan 8.150 nan 0.000 0.443 241 K N -0.182 120.215 120.400 -0.006 0.000 2.057 241 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 241 K C 1.974 178.583 176.600 0.014 0.000 1.049 241 K CA 1.769 58.059 56.287 0.005 0.000 0.931 241 K CB -0.207 32.293 32.500 0.001 0.000 0.714 241 K HN 0.578 nan 8.250 nan 0.000 0.440 242 E N -0.136 120.068 120.200 0.007 0.000 2.110 242 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 242 E C 1.894 178.499 176.600 0.009 0.000 0.988 242 E CA 1.095 57.501 56.400 0.010 0.000 0.804 242 E CB 0.003 29.705 29.700 0.004 0.000 0.745 242 E HN 0.304 nan 8.360 nan 0.000 0.458 243 S N -0.560 115.139 115.700 -0.000 0.000 2.355 243 S HA -0.119 4.351 4.470 -0.000 0.000 0.222 243 S C 2.002 176.586 174.600 -0.026 0.000 1.031 243 S CA 1.037 59.228 58.200 -0.015 0.000 0.993 243 S CB -0.101 63.090 63.200 -0.016 0.000 0.859 243 S HN 0.147 nan 8.310 nan 0.000 0.453 244 V N 2.981 122.887 119.914 -0.014 0.000 2.332 244 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 244 V C 2.316 178.418 176.094 0.013 0.000 1.055 244 V CA 1.896 64.185 62.300 -0.018 0.000 1.038 244 V CB -0.875 30.958 31.823 0.017 0.000 0.651 244 V HN 0.471 nan 8.190 nan 0.000 0.450 245 N N 0.456 119.207 118.700 0.084 0.000 2.223 245 N HA -0.112 4.628 4.740 -0.000 0.000 0.185 245 N C 1.797 177.398 175.510 0.151 0.000 1.016 245 N CA 1.539 54.703 53.050 0.189 0.000 0.863 245 N CB -0.435 38.125 38.487 0.121 0.000 0.983 245 N HN 0.513 nan 8.380 nan 0.000 0.429 246 A N 0.663 123.503 122.820 0.033 0.000 2.125 246 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 246 A C 2.211 179.748 177.584 -0.079 0.000 1.156 246 A CA 1.395 53.431 52.037 -0.003 0.000 0.671 246 A CB -0.515 18.472 19.000 -0.022 0.000 0.794 246 A HN 0.285 nan 8.150 nan 0.000 0.459 247 A N -1.312 121.377 122.820 -0.219 0.000 2.125 247 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 247 A C 1.381 178.642 177.584 -0.538 0.000 1.156 247 A CA 1.153 52.926 52.037 -0.440 0.000 0.671 247 A CB -0.627 17.975 19.000 -0.663 0.000 0.794 247 A HN 0.518 nan 8.150 nan 0.000 0.459 248 F N -0.777 119.163 119.950 -0.016 0.000 2.678 248 F HA 0.227 4.754 4.527 -0.000 0.000 0.305 248 F C 1.337 177.129 175.800 -0.012 0.000 1.090 248 F CA 0.062 58.053 58.000 -0.014 0.000 1.272 248 F CB 0.566 39.557 39.000 -0.014 0.000 1.060 248 F HN 0.134 nan 8.300 nan 0.000 0.576 249 E N 0.759 121.021 120.200 0.103 0.000 2.562 249 E HA 0.250 4.600 4.350 -0.000 0.000 0.214 249 E C 0.414 177.029 176.600 0.025 0.000 0.979 249 E CA 0.407 56.846 56.400 0.066 0.000 1.002 249 E CB 0.569 30.304 29.700 0.059 0.000 1.048 249 E HN 0.413 nan 8.360 nan 0.000 0.488 250 M N -1.343 118.257 119.600 0.000 0.000 2.949 250 M HA 0.374 4.854 4.480 -0.000 0.000 0.270 250 M C -0.298 175.985 176.300 -0.028 0.000 1.221 250 M CA -1.012 54.280 55.300 -0.012 0.000 0.818 250 M CB 1.276 33.865 32.600 -0.017 0.000 1.635 250 M HN -0.180 nan 8.290 nan 0.000 0.492 251 T N -0.532 114.006 114.554 -0.026 0.000 2.856 251 T HA 0.226 4.576 4.350 -0.000 0.000 0.306 251 T C 0.878 175.550 174.700 -0.047 0.000 1.062 251 T CA -0.552 61.528 62.100 -0.032 0.000 1.083 251 T CB 0.974 69.828 68.868 -0.024 0.000 0.984 251 T HN 0.689 nan 8.240 nan 0.000 0.542 252 L N 1.849 123.041 121.223 -0.053 0.000 2.043 252 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 252 L C 2.563 179.399 176.870 -0.058 0.000 1.075 252 L CA 2.190 56.992 54.840 -0.064 0.000 0.752 252 L CB -1.717 40.305 42.059 -0.060 0.000 0.891 252 L HN 0.978 nan 8.230 nan 0.000 0.432 253 T N -0.402 114.125 114.554 -0.045 0.000 2.652 253 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 253 T C 1.719 176.394 174.700 -0.042 0.000 1.039 253 T CA 1.681 63.756 62.100 -0.041 0.000 1.153 253 T CB -0.183 68.667 68.868 -0.030 0.000 0.863 253 T HN 0.357 nan 8.240 nan 0.000 0.428 254 E N 0.531 120.708 120.200 -0.038 0.000 2.152 254 E HA 0.031 4.381 4.350 -0.000 0.000 0.192 254 E C 2.490 179.063 176.600 -0.045 0.000 0.983 254 E CA 0.803 57.181 56.400 -0.036 0.000 0.818 254 E CB -0.795 28.890 29.700 -0.026 0.000 0.758 254 E HN 0.565 nan 8.360 nan 0.000 0.467 255 G N 1.691 110.458 108.800 -0.055 0.000 2.418 255 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 255 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 255 G C 1.554 176.410 174.900 -0.073 0.000 1.158 255 G CA 0.544 45.604 45.100 -0.067 0.000 0.771 255 G HN 0.199 nan 8.290 nan 0.000 0.545 256 N N 0.540 119.194 118.700 -0.076 0.000 2.244 256 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 256 N C 2.107 177.561 175.510 -0.093 0.000 1.016 256 N CA 0.885 53.883 53.050 -0.087 0.000 0.866 256 N CB -0.195 38.243 38.487 -0.082 0.000 0.980 256 N HN 0.306 nan 8.380 nan 0.000 0.430 257 K N 0.388 120.743 120.400 -0.076 0.000 2.057 257 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 257 K C 1.914 178.463 176.600 -0.084 0.000 1.050 257 K CA 0.469 56.709 56.287 -0.077 0.000 0.935 257 K CB -0.202 32.268 32.500 -0.050 0.000 0.715 257 K HN 0.032 nan 8.250 nan 0.000 0.439 258 L N 1.507 122.692 121.223 -0.064 0.000 2.017 258 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 258 L C 2.174 179.008 176.870 -0.060 0.000 1.073 258 L CA 1.800 56.609 54.840 -0.052 0.000 0.745 258 L CB -0.359 41.678 42.059 -0.037 0.000 0.894 258 L HN 0.215 nan 8.230 nan 0.000 0.432 259 E N -0.447 119.712 120.200 -0.069 0.000 2.118 259 E HA -0.332 4.018 4.350 -0.000 0.000 0.195 259 E C 2.123 178.680 176.600 -0.072 0.000 0.992 259 E CA 1.432 57.796 56.400 -0.061 0.000 0.804 259 E CB 0.002 29.654 29.700 -0.081 0.000 0.741 259 E HN 0.348 nan 8.360 nan 0.000 0.458 260 K N 0.936 121.241 120.400 -0.158 0.000 2.026 260 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 260 K C 2.006 178.333 176.600 -0.454 0.000 1.048 260 K CA 1.437 57.532 56.287 -0.319 0.000 0.929 260 K CB 0.043 32.312 32.500 -0.385 0.000 0.713 260 K HN -0.030 nan 8.250 nan 0.000 0.439 261 K N 0.388 120.626 120.400 -0.270 0.000 2.097 261 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 261 K C 2.167 178.760 176.600 -0.012 0.000 1.049 261 K CA 1.264 57.471 56.287 -0.133 0.000 0.933 261 K CB -0.397 32.079 32.500 -0.041 0.000 0.717 261 K HN 0.236 nan 8.250 nan 0.000 0.442 262 L N -0.148 121.077 121.223 0.004 0.000 2.109 262 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 262 L C 2.448 179.391 176.870 0.122 0.000 1.086 262 L CA 0.726 55.597 54.840 0.052 0.000 0.760 262 L CB -0.387 41.693 42.059 0.036 0.000 0.910 262 L HN 0.009 nan 8.230 nan 0.000 0.437 263 F N -0.152 119.788 119.950 -0.017 0.000 2.134 263 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 263 F C 2.365 178.364 175.800 0.332 0.000 1.097 263 F CA 1.486 59.542 58.000 0.094 0.000 1.264 263 F CB -0.350 38.661 39.000 0.019 0.000 1.001 263 F HN -0.014 nan 8.300 nan 0.000 0.479 264 Y N 0.313 120.647 120.300 0.057 0.000 2.224 264 Y HA -0.142 4.408 4.550 -0.000 0.000 0.289 264 Y C 2.955 178.870 175.900 0.025 0.000 1.146 264 Y CA 0.978 59.043 58.100 -0.058 0.000 1.182 264 Y CB -1.536 36.917 38.460 -0.010 0.000 0.983 264 Y HN 0.085 nan 8.280 nan 0.000 0.524 265 S N -0.498 115.317 115.700 0.192 0.000 2.382 265 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 265 S C 2.223 176.853 174.600 0.050 0.000 1.027 265 S CA 1.841 60.102 58.200 0.100 0.000 0.991 265 S CB -0.610 62.627 63.200 0.061 0.000 0.823 265 S HN 0.743 nan 8.310 nan 0.000 0.469 266 T N -0.563 113.998 114.554 0.011 0.000 2.897 266 T HA -0.076 4.274 4.350 -0.000 0.000 0.271 266 T C 1.302 175.882 174.700 -0.200 0.000 1.084 266 T CA 1.000 63.032 62.100 -0.114 0.000 1.123 266 T CB -0.679 68.077 68.868 -0.187 0.000 0.865 266 T HN 0.322 nan 8.240 nan 0.000 0.496 267 F N 1.597 121.451 119.950 -0.160 0.000 2.699 267 F HA 0.449 4.976 4.527 -0.000 0.000 0.298 267 F C 2.442 178.187 175.800 -0.091 0.000 1.154 267 F CA 0.181 58.098 58.000 -0.139 0.000 1.457 267 F CB -0.248 38.644 39.000 -0.180 0.000 1.106 267 F HN 0.309 nan 8.300 nan 0.000 0.585 268 A N -0.598 122.248 122.820 0.042 0.000 2.307 268 A HA 0.173 4.493 4.320 -0.000 0.000 0.218 268 A C 1.023 178.572 177.584 -0.058 0.000 1.228 268 A CA 0.504 52.542 52.037 0.002 0.000 0.857 268 A CB -0.899 18.103 19.000 0.002 0.000 0.897 268 A HN 0.205 nan 8.150 nan 0.000 0.495 269 T N -4.193 110.310 114.554 -0.085 0.000 2.940 269 T HA 0.408 4.758 4.350 -0.000 0.000 0.288 269 T C 0.020 174.679 174.700 -0.069 0.000 1.033 269 T CA -0.441 61.591 62.100 -0.114 0.000 1.033 269 T CB 1.470 70.266 68.868 -0.119 0.000 1.079 269 T HN 0.047 nan 8.240 nan 0.000 0.496 270 D N 0.715 121.100 120.400 -0.026 0.000 2.183 270 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 270 D C 1.275 177.614 176.300 0.064 0.000 0.969 270 D CA 0.917 54.942 54.000 0.042 0.000 0.842 270 D CB -0.027 40.847 40.800 0.124 0.000 0.957 270 D HN 0.603 nan 8.370 nan 0.000 0.484 271 D N 0.510 120.965 120.400 0.092 0.000 2.219 271 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 271 D C 2.015 178.411 176.300 0.160 0.000 0.970 271 D CA 0.382 54.513 54.000 0.218 0.000 0.851 271 D CB -0.007 40.913 40.800 0.200 0.000 0.943 271 D HN 0.155 nan 8.370 nan 0.000 0.488 272 R N 1.238 121.723 120.500 -0.025 0.000 2.062 272 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 272 R C 2.130 178.362 176.300 -0.115 0.000 1.128 272 R CA 1.006 57.017 56.100 -0.149 0.000 0.960 272 R CB -0.124 29.948 30.300 -0.380 0.000 0.855 272 R HN 0.044 nan 8.270 nan 0.000 0.432 273 R N 0.988 121.437 120.500 -0.086 0.000 2.080 273 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 273 R C 2.245 178.550 176.300 0.008 0.000 1.137 273 R CA 2.287 58.365 56.100 -0.037 0.000 0.943 273 R CB -0.468 29.826 30.300 -0.009 0.000 0.846 273 R HN 0.285 nan 8.270 nan 0.000 0.431 274 E N -0.506 119.713 120.200 0.032 0.000 2.110 274 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 274 E C 1.823 178.427 176.600 0.007 0.000 0.988 274 E CA 1.932 58.338 56.400 0.010 0.000 0.804 274 E CB -0.756 28.943 29.700 -0.001 0.000 0.745 274 E HN 0.478 nan 8.360 nan 0.000 0.458 275 G N 0.153 109.026 108.800 0.120 0.000 2.402 275 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 275 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 275 G C 1.657 176.635 174.900 0.130 0.000 1.162 275 G CA 1.006 46.217 45.100 0.184 0.000 0.777 275 G HN 0.269 nan 8.290 nan 0.000 0.539 276 M N 0.669 120.318 119.600 0.082 0.000 2.200 276 M HA -0.000 4.480 4.480 -0.000 0.000 0.265 276 M C 2.902 179.294 176.300 0.154 0.000 1.066 276 M CA 0.989 56.354 55.300 0.108 0.000 1.127 276 M CB -0.061 32.564 32.600 0.043 0.000 1.379 276 M HN 0.172 nan 8.290 nan 0.000 0.420 277 S N 0.785 116.537 115.700 0.087 0.000 2.356 277 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 277 S C 2.103 176.738 174.600 0.059 0.000 1.032 277 S CA 1.367 59.606 58.200 0.065 0.000 1.005 277 S CB -0.396 62.822 63.200 0.030 0.000 0.867 277 S HN 0.551 nan 8.310 nan 0.000 0.449 278 A N 1.008 123.854 122.820 0.044 0.000 1.908 278 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 278 A C 1.908 179.529 177.584 0.063 0.000 1.181 278 A CA 1.657 53.704 52.037 0.016 0.000 0.627 278 A CB -0.919 18.058 19.000 -0.039 0.000 0.818 278 A HN 0.497 nan 8.150 nan 0.000 0.445 279 F N 0.704 120.651 119.950 -0.006 0.000 2.075 279 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 279 F C 2.315 178.121 175.800 0.011 0.000 1.113 279 F CA 2.101 60.108 58.000 0.012 0.000 1.218 279 F CB -0.464 38.554 39.000 0.032 0.000 0.984 279 F HN 0.027 nan 8.300 nan 0.000 0.472 280 V N 0.392 120.355 119.914 0.083 0.000 2.332 280 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 280 V C 1.896 177.942 176.094 -0.081 0.000 1.055 280 V CA 2.319 64.613 62.300 -0.009 0.000 1.038 280 V CB -0.732 31.144 31.823 0.088 0.000 0.651 280 V HN 0.353 nan 8.190 nan 0.000 0.450 281 E N -0.618 119.553 120.200 -0.048 0.000 2.494 281 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 281 E C 0.312 176.863 176.600 -0.082 0.000 1.074 281 E CA -0.253 56.115 56.400 -0.053 0.000 0.867 281 E CB 0.018 29.701 29.700 -0.029 0.000 0.924 281 E HN 0.316 nan 8.360 nan 0.000 0.502 282 K N 1.222 121.539 120.400 -0.138 0.000 3.311 282 K HA -0.240 4.080 4.320 -0.000 0.000 0.270 282 K C -0.530 176.019 176.600 -0.084 0.000 0.927 282 K CA 0.757 56.955 56.287 -0.147 0.000 0.706 282 K CB -1.192 31.219 32.500 -0.148 0.000 1.418 282 K HN 0.372 nan 8.250 nan 0.000 0.459 283 R N -1.251 119.211 120.500 -0.064 0.000 2.836 283 R HA 0.460 4.800 4.340 -0.000 0.000 0.269 283 R C -0.800 175.472 176.300 -0.046 0.000 1.010 283 R CA -1.324 54.746 56.100 -0.049 0.000 0.930 283 R CB 1.165 31.437 30.300 -0.047 0.000 1.218 283 R HN -0.025 nan 8.270 nan 0.000 0.473 284 K N 1.041 121.410 120.400 -0.051 0.000 2.401 284 K HA 0.234 4.554 4.320 -0.000 0.000 0.278 284 K C -0.580 175.941 176.600 -0.132 0.000 1.018 284 K CA 0.081 56.327 56.287 -0.068 0.000 0.981 284 K CB 1.048 33.515 32.500 -0.055 0.000 0.933 284 K HN 0.685 nan 8.250 nan 0.000 0.477 285 A N 3.549 126.237 122.820 -0.220 0.000 2.354 285 A HA 0.158 4.478 4.320 -0.000 0.000 0.269 285 A C -0.195 177.058 177.584 -0.553 0.000 1.109 285 A CA -0.513 51.251 52.037 -0.455 0.000 0.800 285 A CB 0.337 18.883 19.000 -0.756 0.000 1.045 285 A HN 0.769 nan 8.150 nan 0.000 0.489 286 N N 1.809 120.220 118.700 -0.482 0.000 2.706 286 N HA 0.411 5.151 4.740 -0.000 0.000 0.240 286 N C -1.620 173.743 175.510 -0.245 0.000 1.039 286 N CA -0.446 52.426 53.050 -0.296 0.000 0.888 286 N CB -0.252 38.152 38.487 -0.139 0.000 1.128 286 N HN 0.327 nan 8.380 nan 0.000 0.512 287 F N 1.811 121.769 119.950 0.013 0.000 2.443 287 F HA 0.326 4.853 4.527 -0.000 0.000 0.353 287 F C 1.572 177.384 175.800 0.020 0.000 1.101 287 F CA -0.313 57.696 58.000 0.015 0.000 1.226 287 F CB 1.099 40.106 39.000 0.011 0.000 1.140 287 F HN 0.228 nan 8.300 nan 0.000 0.557 288 K N 1.327 121.869 120.400 0.236 0.000 2.478 288 K HA 0.100 4.420 4.320 -0.000 0.000 0.205 288 K C -0.608 176.079 176.600 0.145 0.000 1.033 288 K CA -0.053 56.321 56.287 0.144 0.000 1.091 288 K CB -0.073 32.487 32.500 0.101 0.000 0.844 288 K HN 0.601 nan 8.250 nan 0.000 0.507 289 D N 1.897 122.386 120.400 0.149 0.000 2.689 289 D HA -0.222 4.418 4.640 -0.000 0.000 0.237 289 D C -0.103 176.296 176.300 0.165 0.000 1.148 289 D CA 1.265 55.324 54.000 0.099 0.000 0.656 289 D CB -1.288 39.556 40.800 0.072 0.000 1.050 289 D HN 0.514 nan 8.370 nan 0.000 0.426 290 H N 0.000 119.087 119.070 0.029 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.060 56.048 0.021 0.000 1.023 290 H CB 0.000 29.778 29.762 0.026 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496