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 2p10_1_F DATA FIRST_RESID 9 DATA SEQUENCE RPTRSELVDR FQKKIRAGEP IIGGGAGTGL SAKSEEAGDI DLIVIYNSGR DATA SEQUENCE YRXAGRGSLA GLLAYGNANQ IVVDXAREVL PVVRHTPVLA GVNGTDPFXV DATA SEQUENCE XSTFLRELKE IGFAGVQNFP TVGLIDGLFR QNLEETGXSY AQEVEXIAEA DATA SEQUENCE HKLDLLTTPY VFSPEDAVAX AKAGADILVC HXGLTXXXXX XXXXGKSXDD DATA SEQUENCE CVSLINECIE AARTIRDDII ILSHGGPIAN PEDARFILDS CQGCHGFYGA DATA SEQUENCE SSXERLPAEE AIRSQTLAFK AIRRQ 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.288 176.300 -0.020 0.000 0.893 9 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 9 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 10 P HA 0.305 nan 4.420 nan 0.000 0.268 10 P C 0.546 177.825 177.300 -0.036 0.000 1.205 10 P CA 0.167 63.246 63.100 -0.035 0.000 0.771 10 P CB 1.095 32.768 31.700 -0.045 0.000 0.858 11 T N -1.041 113.488 114.554 -0.041 0.000 2.766 11 T HA 0.125 4.475 4.350 -0.000 0.000 0.295 11 T C 1.286 175.959 174.700 -0.046 0.000 1.024 11 T CA -0.545 61.532 62.100 -0.038 0.000 1.018 11 T CB 0.934 69.779 68.868 -0.038 0.000 1.002 11 T HN 0.473 nan 8.240 nan 0.000 0.532 12 R N 0.359 120.840 120.500 -0.032 0.000 2.083 12 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 12 R C 2.406 178.680 176.300 -0.044 0.000 1.137 12 R CA 1.971 58.057 56.100 -0.023 0.000 0.951 12 R CB -0.858 29.442 30.300 0.000 0.000 0.851 12 R HN 0.718 nan 8.270 nan 0.000 0.434 13 S N 0.735 116.411 115.700 -0.040 0.000 2.383 13 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 13 S C 1.635 176.187 174.600 -0.079 0.000 1.030 13 S CA 1.604 59.778 58.200 -0.043 0.000 1.002 13 S CB -0.197 62.985 63.200 -0.031 0.000 0.829 13 S HN 0.472 nan 8.310 nan 0.000 0.467 14 E N 1.044 121.190 120.200 -0.090 0.000 2.051 14 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 14 E C 2.032 178.505 176.600 -0.211 0.000 0.991 14 E CA 0.974 57.303 56.400 -0.118 0.000 0.799 14 E CB -0.294 29.350 29.700 -0.092 0.000 0.748 14 E HN 0.405 nan 8.360 nan 0.000 0.449 15 L N 0.379 121.449 121.223 -0.255 0.000 2.046 15 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 15 L C 2.433 178.829 176.870 -0.790 0.000 1.077 15 L CA 0.726 55.247 54.840 -0.531 0.000 0.747 15 L CB -0.323 41.523 42.059 -0.354 0.000 0.896 15 L HN 0.074 nan 8.230 nan 0.000 0.432 16 V N -0.413 119.301 119.914 -0.333 0.000 2.427 16 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 16 V C 2.052 178.067 176.094 -0.132 0.000 1.051 16 V CA 1.698 63.917 62.300 -0.135 0.000 1.048 16 V CB -0.490 31.334 31.823 0.003 0.000 0.666 16 V HN 0.414 nan 8.190 nan 0.000 0.456 17 D N -0.113 120.196 120.400 -0.152 0.000 2.097 17 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 17 D C 2.296 178.521 176.300 -0.125 0.000 0.989 17 D CA 1.273 55.210 54.000 -0.106 0.000 0.827 17 D CB -0.320 40.426 40.800 -0.090 0.000 0.966 17 D HN 0.297 nan 8.370 nan 0.000 0.456 18 R N -0.271 120.085 120.500 -0.240 0.000 2.091 18 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 18 R C 2.067 178.328 176.300 -0.064 0.000 1.136 18 R CA 1.197 57.172 56.100 -0.208 0.000 0.959 18 R CB -0.234 29.857 30.300 -0.348 0.000 0.856 18 R HN 0.122 nan 8.270 nan 0.000 0.437 19 F N 0.843 120.786 119.950 -0.011 0.000 2.128 19 F HA -0.056 4.471 4.527 -0.000 0.000 0.295 19 F C 2.617 178.390 175.800 -0.044 0.000 1.100 19 F CA 0.724 58.713 58.000 -0.018 0.000 1.260 19 F CB -0.968 38.023 39.000 -0.016 0.000 1.009 19 F HN -0.016 nan 8.300 nan 0.000 0.476 20 Q N 0.757 120.626 119.800 0.114 0.000 2.226 20 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 20 Q C 2.053 178.054 176.000 0.002 0.000 0.975 20 Q CA 1.103 56.916 55.803 0.016 0.000 0.866 20 Q CB -0.372 28.364 28.738 -0.004 0.000 0.915 20 Q HN 0.470 nan 8.270 nan 0.000 0.440 21 K N 0.461 120.869 120.400 0.013 0.000 2.062 21 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 21 K C 2.120 178.734 176.600 0.024 0.000 1.051 21 K CA 0.796 57.088 56.287 0.008 0.000 0.941 21 K CB 0.094 32.593 32.500 -0.002 0.000 0.719 21 K HN 0.053 nan 8.250 nan 0.000 0.440 22 K N 0.749 121.181 120.400 0.053 0.000 2.057 22 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 22 K C 2.098 178.723 176.600 0.042 0.000 1.049 22 K CA 1.212 57.536 56.287 0.061 0.000 0.931 22 K CB -0.160 32.402 32.500 0.104 0.000 0.714 22 K HN 0.096 nan 8.250 nan 0.000 0.440 23 I N 0.867 121.450 120.570 0.021 0.000 2.163 23 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 23 I C 2.438 178.553 176.117 -0.002 0.000 1.085 23 I CA 1.390 62.677 61.300 -0.021 0.000 1.347 23 I CB -0.231 37.657 38.000 -0.186 0.000 1.044 23 I HN 0.126 nan 8.210 nan 0.000 0.408 24 R N 0.573 121.067 120.500 -0.009 0.000 2.115 24 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 24 R C 2.222 178.531 176.300 0.016 0.000 1.111 24 R CA 1.223 57.325 56.100 0.004 0.000 0.976 24 R CB -0.333 29.965 30.300 -0.002 0.000 0.870 24 R HN 0.360 nan 8.270 nan 0.000 0.445 25 A N 0.098 122.930 122.820 0.019 0.000 2.209 25 A HA 0.115 4.435 4.320 -0.000 0.000 0.212 25 A C 1.401 179.002 177.584 0.028 0.000 1.158 25 A CA 1.001 53.051 52.037 0.022 0.000 0.742 25 A CB -0.166 18.848 19.000 0.024 0.000 0.790 25 A HN 0.468 nan 8.150 nan 0.000 0.472 26 G N -0.837 107.984 108.800 0.036 0.000 2.132 26 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.234 26 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.234 26 G C -0.256 174.673 174.900 0.049 0.000 0.989 26 G CA 0.218 45.344 45.100 0.044 0.000 0.676 26 G HN 0.628 nan 8.290 nan 0.000 0.522 27 E N 1.550 121.780 120.200 0.051 0.000 2.216 27 E HA 0.439 4.789 4.350 -0.000 0.000 0.279 27 E C -2.236 174.404 176.600 0.066 0.000 0.997 27 E CA -1.899 54.533 56.400 0.054 0.000 0.817 27 E CB 1.835 31.566 29.700 0.052 0.000 1.096 27 E HN 0.229 nan 8.360 nan 0.000 0.393 28 P HA 0.144 nan 4.420 nan 0.000 0.278 28 P C -0.516 176.819 177.300 0.060 0.000 1.238 28 P CA -0.319 62.827 63.100 0.077 0.000 0.794 28 P CB 0.817 32.561 31.700 0.074 0.000 0.955 29 I N 4.242 124.837 120.570 0.042 0.000 2.337 29 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 29 I C 0.544 176.652 176.117 -0.016 0.000 1.046 29 I CA -0.499 60.779 61.300 -0.038 0.000 1.324 29 I CB -0.070 37.837 38.000 -0.154 0.000 1.409 29 I HN 0.192 nan 8.210 nan 0.000 0.494 30 I N 5.906 126.468 120.570 -0.014 0.000 2.355 30 I HA 0.436 4.605 4.170 -0.000 0.000 0.288 30 I C 0.715 176.798 176.117 -0.056 0.000 0.999 30 I CA -0.331 60.978 61.300 0.015 0.000 1.163 30 I CB 1.209 39.249 38.000 0.066 0.000 1.316 30 I HN 0.518 nan 8.210 nan 0.000 0.454 31 G N 3.648 112.399 108.800 -0.082 0.000 2.410 31 G HA2 0.743 4.703 3.960 -0.000 0.000 0.330 31 G HA3 0.743 4.703 3.960 -0.000 0.000 0.330 31 G C -0.436 174.278 174.900 -0.309 0.000 1.142 31 G CA -0.629 44.433 45.100 -0.063 0.000 0.902 31 G HN 0.792 nan 8.290 nan 0.000 0.491 32 G N -1.028 107.593 108.800 -0.298 0.000 2.659 32 G HA2 0.653 4.612 3.960 -0.000 0.000 0.296 32 G HA3 0.653 4.612 3.960 -0.000 0.000 0.296 32 G C -0.373 174.311 174.900 -0.359 0.000 1.369 32 G CA -0.173 44.626 45.100 -0.501 0.000 0.937 32 G HN 0.896 nan 8.290 nan 0.000 0.485 33 G N -0.694 107.841 108.800 -0.442 0.000 2.348 33 G HA2 0.701 4.661 3.960 -0.000 0.000 0.312 33 G HA3 0.701 4.661 3.960 -0.000 0.000 0.312 33 G C -0.192 174.575 174.900 -0.220 0.000 1.126 33 G CA 0.196 45.139 45.100 -0.262 0.000 0.865 33 G HN 1.242 nan 8.290 nan 0.000 0.474 34 A N 1.559 124.251 122.820 -0.213 0.000 2.291 34 A HA 0.682 5.002 4.320 -0.000 0.000 0.311 34 A C 0.924 178.419 177.584 -0.148 0.000 1.224 34 A CA -0.070 51.882 52.037 -0.142 0.000 0.821 34 A CB 1.571 20.513 19.000 -0.097 0.000 1.172 34 A HN 1.164 nan 8.150 nan 0.000 0.494 35 G N 1.137 109.878 108.800 -0.098 0.000 3.088 35 G HA2 0.387 4.347 3.960 -0.000 0.000 0.217 35 G HA3 0.387 4.347 3.960 -0.000 0.000 0.217 35 G C 0.554 175.441 174.900 -0.022 0.000 1.159 35 G CA 0.955 46.019 45.100 -0.061 0.000 0.760 35 G HN 1.187 nan 8.290 nan 0.000 0.550 36 T N -4.984 109.556 114.554 -0.024 0.000 2.864 36 T HA 0.539 4.889 4.350 -0.000 0.000 0.299 36 T C 1.318 176.007 174.700 -0.018 0.000 1.166 36 T CA 0.333 62.428 62.100 -0.008 0.000 1.007 36 T CB 1.458 70.327 68.868 0.002 0.000 1.219 36 T HN 0.067 nan 8.240 nan 0.000 0.506 37 G N 0.189 108.982 108.800 -0.012 0.000 2.418 37 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.217 37 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.217 37 G C 1.321 176.209 174.900 -0.021 0.000 1.158 37 G CA 0.881 45.969 45.100 -0.019 0.000 0.771 37 G HN 0.812 nan 8.290 nan 0.000 0.545 38 L N 0.741 121.956 121.223 -0.013 0.000 2.046 38 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 38 L C 3.003 179.863 176.870 -0.017 0.000 1.077 38 L CA 1.927 56.760 54.840 -0.011 0.000 0.747 38 L CB -0.251 41.807 42.059 -0.002 0.000 0.896 38 L HN 0.201 nan 8.230 nan 0.000 0.432 39 S N 0.135 115.823 115.700 -0.020 0.000 2.351 39 S HA -0.239 4.231 4.470 -0.000 0.000 0.220 39 S C 2.107 176.682 174.600 -0.041 0.000 1.035 39 S CA 1.370 59.552 58.200 -0.030 0.000 1.031 39 S CB -0.700 62.477 63.200 -0.039 0.000 0.928 39 S HN 0.686 nan 8.310 nan 0.000 0.433 40 A N 1.524 124.316 122.820 -0.046 0.000 1.908 40 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 40 A C 2.052 179.602 177.584 -0.055 0.000 1.181 40 A CA 1.956 53.961 52.037 -0.054 0.000 0.627 40 A CB -0.582 18.386 19.000 -0.053 0.000 0.818 40 A HN 0.478 nan 8.150 nan 0.000 0.445 41 K N -0.120 120.252 120.400 -0.047 0.000 2.032 41 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 41 K C 2.124 178.703 176.600 -0.035 0.000 1.048 41 K CA 1.776 58.037 56.287 -0.045 0.000 0.927 41 K CB -0.174 32.308 32.500 -0.030 0.000 0.712 41 K HN 0.491 nan 8.250 nan 0.000 0.441 42 S N 0.864 116.549 115.700 -0.025 0.000 2.428 42 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 42 S C 1.504 176.093 174.600 -0.018 0.000 1.014 42 S CA 0.980 59.171 58.200 -0.015 0.000 0.957 42 S CB -0.092 63.103 63.200 -0.009 0.000 0.784 42 S HN 0.382 nan 8.310 nan 0.000 0.499 43 E N 1.254 121.435 120.200 -0.031 0.000 2.107 43 E HA -0.148 4.201 4.350 -0.000 0.000 0.191 43 E C 2.095 178.679 176.600 -0.027 0.000 0.982 43 E CA 0.843 57.224 56.400 -0.033 0.000 0.809 43 E CB -0.051 29.618 29.700 -0.051 0.000 0.756 43 E HN 0.612 nan 8.360 nan 0.000 0.459 44 E N 0.893 121.065 120.200 -0.047 0.000 2.051 44 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 44 E C 2.045 178.645 176.600 -0.001 0.000 0.991 44 E CA 1.033 57.394 56.400 -0.065 0.000 0.799 44 E CB -0.084 29.515 29.700 -0.169 0.000 0.748 44 E HN 0.213 nan 8.360 nan 0.000 0.449 45 A N 0.517 123.339 122.820 0.004 0.000 2.032 45 A HA -0.122 4.198 4.320 -0.000 0.000 0.221 45 A C 2.183 179.789 177.584 0.037 0.000 1.165 45 A CA 1.610 53.666 52.037 0.033 0.000 0.645 45 A CB -0.870 18.142 19.000 0.020 0.000 0.807 45 A HN 0.409 nan 8.150 nan 0.000 0.453 46 G N -1.369 107.445 108.800 0.024 0.000 3.181 46 G HA2 0.328 4.288 3.960 -0.000 0.000 0.219 46 G HA3 0.328 4.288 3.960 -0.000 0.000 0.219 46 G C -0.097 174.825 174.900 0.036 0.000 1.182 46 G CA 0.580 45.696 45.100 0.026 0.000 0.791 46 G HN 0.390 nan 8.290 nan 0.000 0.537 47 D N -0.646 119.786 120.400 0.054 0.000 2.751 47 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 47 D C 0.621 176.957 176.300 0.060 0.000 1.149 47 D CA 0.405 54.450 54.000 0.074 0.000 0.682 47 D CB -1.357 39.486 40.800 0.073 0.000 1.068 47 D HN 0.500 nan 8.370 nan 0.000 0.429 48 I N 0.191 120.783 120.570 0.036 0.000 2.948 48 I HA -0.114 4.056 4.170 -0.000 0.000 0.290 48 I C 1.462 177.608 176.117 0.048 0.000 1.226 48 I CA 0.407 61.720 61.300 0.022 0.000 1.413 48 I CB 0.589 38.582 38.000 -0.012 0.000 1.352 48 I HN -0.018 nan 8.210 nan 0.000 0.597 49 D N 5.476 125.897 120.400 0.035 0.000 2.213 49 D HA 0.072 4.711 4.640 -0.000 0.000 0.205 49 D C -0.241 176.120 176.300 0.102 0.000 0.961 49 D CA 1.041 55.091 54.000 0.084 0.000 0.853 49 D CB 0.211 40.992 40.800 -0.033 0.000 0.967 49 D HN 0.323 nan 8.370 nan 0.000 0.496 50 L N -2.112 119.119 121.223 0.014 0.000 2.622 50 L HA 0.544 4.883 4.340 -0.000 0.000 0.258 50 L C -1.251 175.630 176.870 0.018 0.000 0.996 50 L CA -1.024 53.844 54.840 0.046 0.000 0.858 50 L CB 1.813 43.896 42.059 0.041 0.000 1.449 50 L HN -0.329 nan 8.230 nan 0.000 0.411 51 I N 1.343 121.932 120.570 0.031 0.000 2.509 51 I HA 0.763 4.933 4.170 -0.000 0.000 0.293 51 I C -0.882 175.262 176.117 0.046 0.000 1.020 51 I CA -1.026 60.281 61.300 0.011 0.000 1.088 51 I CB 2.284 40.274 38.000 -0.016 0.000 1.267 51 I HN 0.408 nan 8.210 nan 0.000 0.430 52 V N 6.196 126.134 119.914 0.039 0.000 2.588 52 V HA 0.522 4.641 4.120 -0.000 0.000 0.304 52 V C -0.229 175.753 176.094 -0.187 0.000 1.042 52 V CA -0.691 61.620 62.300 0.017 0.000 0.877 52 V CB 1.918 33.802 31.823 0.102 0.000 0.996 52 V HN 0.584 nan 8.190 nan 0.000 0.425 53 I N 3.280 123.768 120.570 -0.136 0.000 2.441 53 I HA 0.928 5.098 4.170 -0.000 0.000 0.295 53 I C -1.048 174.961 176.117 -0.180 0.000 0.994 53 I CA -0.545 60.614 61.300 -0.235 0.000 1.144 53 I CB 1.958 39.960 38.000 0.003 0.000 1.314 53 I HN 0.756 nan 8.210 nan 0.000 0.445 54 Y N 2.925 123.248 120.300 0.038 0.000 2.750 54 Y HA 0.404 4.954 4.550 -0.000 0.000 0.335 54 Y C 0.471 176.375 175.900 0.006 0.000 1.252 54 Y CA -1.309 56.828 58.100 0.061 0.000 1.064 54 Y CB -0.213 38.343 38.460 0.160 0.000 1.321 54 Y HN 0.598 nan 8.280 nan 0.000 0.451 55 N N 0.109 118.949 118.700 0.233 0.000 2.094 55 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 55 N C 1.294 176.637 175.510 -0.278 0.000 1.023 55 N CA 2.247 55.209 53.050 -0.147 0.000 0.857 55 N CB -0.981 37.372 38.487 -0.223 0.000 1.013 55 N HN 0.610 nan 8.380 nan 0.000 0.426 56 S N -0.011 115.806 115.700 0.195 0.000 2.400 56 S HA -0.018 4.452 4.470 -0.000 0.000 0.232 56 S C 1.925 176.650 174.600 0.210 0.000 1.025 56 S CA 1.171 59.539 58.200 0.279 0.000 0.993 56 S CB -0.935 62.530 63.200 0.442 0.000 0.808 56 S HN 0.753 nan 8.310 nan 0.000 0.478 57 G N 1.563 110.451 108.800 0.147 0.000 2.421 57 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 57 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 57 G C 1.321 176.237 174.900 0.027 0.000 1.171 57 G CA 0.923 46.023 45.100 0.001 0.000 0.775 57 G HN 0.512 nan 8.290 nan 0.000 0.543 58 R N -0.929 119.563 120.500 -0.012 0.000 2.091 58 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 58 R C 2.288 178.705 176.300 0.196 0.000 1.136 58 R CA 1.570 57.695 56.100 0.041 0.000 0.959 58 R CB -0.484 29.809 30.300 -0.012 0.000 0.856 58 R HN 0.383 nan 8.270 nan 0.000 0.437 59 Y N 0.653 121.032 120.300 0.132 0.000 2.242 59 Y HA 0.052 4.602 4.550 -0.000 0.000 0.291 59 Y C 1.382 177.344 175.900 0.104 0.000 1.137 59 Y CA 0.367 58.541 58.100 0.123 0.000 1.181 59 Y CB -0.727 37.833 38.460 0.167 0.000 0.989 59 Y HN 0.001 nan 8.280 nan 0.000 0.527 63 G N -0.107 108.739 108.800 0.076 0.000 2.136 63 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.242 63 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.242 63 G C 0.120 175.054 174.900 0.056 0.000 0.989 63 G CA 0.538 45.674 45.100 0.059 0.000 0.682 63 G HN 0.626 nan 8.290 nan 0.000 0.522 64 R N 0.167 120.713 120.500 0.077 0.000 2.608 64 R HA 0.685 5.025 4.340 -0.000 0.000 0.255 64 R C 1.017 177.387 176.300 0.116 0.000 1.086 64 R CA -0.309 55.832 56.100 0.067 0.000 1.125 64 R CB -0.268 30.048 30.300 0.028 0.000 1.193 64 R HN 0.465 nan 8.270 nan 0.000 0.553 65 G N -0.165 108.704 108.800 0.114 0.000 2.483 65 G HA2 0.127 4.087 3.960 -0.000 0.000 0.248 65 G HA3 0.127 4.087 3.960 -0.000 0.000 0.248 65 G C 0.572 175.597 174.900 0.209 0.000 1.248 65 G CA -0.409 44.776 45.100 0.142 0.000 0.838 65 G HN 0.488 nan 8.290 nan 0.000 0.566 66 S N 1.524 117.352 115.700 0.213 0.000 2.387 66 S HA -0.155 4.315 4.470 -0.000 0.000 0.230 66 S C 2.197 176.990 174.600 0.323 0.000 1.035 66 S CA 0.919 59.282 58.200 0.271 0.000 1.014 66 S CB -0.253 63.097 63.200 0.250 0.000 0.836 66 S HN 0.475 nan 8.310 nan 0.000 0.466 67 L N 1.175 122.554 121.223 0.260 0.000 2.551 67 L HA 0.054 4.394 4.340 -0.000 0.000 0.228 67 L C 2.605 179.630 176.870 0.258 0.000 1.153 67 L CA 0.470 55.450 54.840 0.233 0.000 0.851 67 L CB -0.759 41.394 42.059 0.158 0.000 0.959 67 L HN 0.335 nan 8.230 nan 0.000 0.451 68 A N 0.720 123.744 122.820 0.341 0.000 2.024 68 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 68 A C 2.336 180.253 177.584 0.555 0.000 1.164 68 A CA 1.560 53.876 52.037 0.465 0.000 0.643 68 A CB -0.906 18.297 19.000 0.339 0.000 0.806 68 A HN 0.447 nan 8.150 nan 0.000 0.451 69 G N -1.236 107.903 108.800 0.565 0.000 2.559 69 G HA2 0.076 4.036 3.960 -0.000 0.000 0.216 69 G HA3 0.076 4.036 3.960 -0.000 0.000 0.216 69 G C 1.081 176.089 174.900 0.179 0.000 1.126 69 G CA 0.823 46.196 45.100 0.454 0.000 0.778 69 G HN 0.405 nan 8.290 nan 0.000 0.543 70 L N -0.408 120.866 121.223 0.085 0.000 2.616 70 L HA 0.452 4.792 4.340 -0.000 0.000 0.229 70 L C 1.037 177.854 176.870 -0.088 0.000 1.110 70 L CA 0.312 55.119 54.840 -0.056 0.000 0.884 70 L CB 0.158 42.183 42.059 -0.058 0.000 1.115 70 L HN 0.072 nan 8.230 nan 0.000 0.481 71 L N -1.774 119.341 121.223 -0.180 0.000 2.347 71 L HA 0.549 4.889 4.340 -0.000 0.000 0.268 71 L C 0.806 177.394 176.870 -0.470 0.000 1.019 71 L CA -0.819 53.770 54.840 -0.417 0.000 0.806 71 L CB 0.873 42.472 42.059 -0.768 0.000 1.339 71 L HN -0.169 nan 8.230 nan 0.000 0.463 72 A N -0.249 122.290 122.820 -0.469 0.000 2.958 72 A HA 0.141 4.461 4.320 -0.000 0.000 0.247 72 A C -0.147 177.400 177.584 -0.061 0.000 1.679 72 A CA 0.118 52.041 52.037 -0.190 0.000 1.345 72 A CB -1.059 17.894 19.000 -0.078 0.000 1.013 72 A HN 0.587 nan 8.150 nan 0.000 0.641 73 Y N -0.779 119.560 120.300 0.065 0.000 2.467 73 Y HA 0.457 5.007 4.550 -0.000 0.000 0.250 73 Y C 1.229 177.187 175.900 0.096 0.000 1.155 73 Y CA -0.587 57.532 58.100 0.032 0.000 1.249 73 Y CB 0.162 38.580 38.460 -0.070 0.000 1.146 73 Y HN 0.508 nan 8.280 nan 0.000 0.524 74 G N 0.047 108.996 108.800 0.248 0.000 2.325 74 G HA2 0.113 4.073 3.960 -0.000 0.000 0.297 74 G HA3 0.113 4.073 3.960 -0.000 0.000 0.297 74 G C -1.969 173.029 174.900 0.162 0.000 1.448 74 G CA -1.215 44.021 45.100 0.226 0.000 0.838 74 G HN -0.057 nan 8.290 nan 0.000 0.579 75 N N 0.461 119.233 118.700 0.121 0.000 2.420 75 N HA 0.541 5.281 4.740 -0.000 0.000 0.249 75 N C 1.333 176.893 175.510 0.083 0.000 1.033 75 N CA 0.436 53.534 53.050 0.080 0.000 0.944 75 N CB 1.476 39.989 38.487 0.044 0.000 1.113 75 N HN 0.864 nan 8.380 nan 0.000 0.502 76 A N 4.536 127.401 122.820 0.075 0.000 1.873 76 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 76 A C 1.832 179.470 177.584 0.091 0.000 1.193 76 A CA 1.484 53.569 52.037 0.081 0.000 0.629 76 A CB -0.466 18.567 19.000 0.055 0.000 0.826 76 A HN 0.772 nan 8.150 nan 0.000 0.447 77 N N -0.924 117.805 118.700 0.048 0.000 2.244 77 N HA -0.144 4.595 4.740 -0.000 0.000 0.183 77 N C 1.862 177.439 175.510 0.111 0.000 1.016 77 N CA 1.552 54.640 53.050 0.064 0.000 0.866 77 N CB -0.294 38.041 38.487 -0.253 0.000 0.980 77 N HN 0.636 nan 8.380 nan 0.000 0.430 78 Q N 0.990 120.822 119.800 0.053 0.000 2.123 78 Q HA 0.144 4.484 4.340 -0.000 0.000 0.199 78 Q C 1.959 178.032 176.000 0.122 0.000 0.966 78 Q CA 0.872 56.726 55.803 0.086 0.000 0.845 78 Q CB -0.223 28.545 28.738 0.050 0.000 0.907 78 Q HN 0.351 nan 8.270 nan 0.000 0.439 79 I N -0.640 119.998 120.570 0.114 0.000 2.286 79 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 79 I C 2.176 178.370 176.117 0.129 0.000 1.115 79 I CA 0.905 62.271 61.300 0.111 0.000 1.392 79 I CB -0.332 37.719 38.000 0.084 0.000 1.065 79 I HN 0.124 nan 8.210 nan 0.000 0.418 80 V N 0.286 120.293 119.914 0.156 0.000 2.427 80 V HA -0.190 3.929 4.120 -0.000 0.000 0.248 80 V C 2.358 178.595 176.094 0.239 0.000 1.051 80 V CA 1.638 64.042 62.300 0.173 0.000 1.048 80 V CB 0.125 32.028 31.823 0.133 0.000 0.666 80 V HN 0.220 nan 8.190 nan 0.000 0.456 81 V N 0.277 120.341 119.914 0.249 0.000 2.343 81 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 81 V C 1.304 177.512 176.094 0.190 0.000 1.051 81 V CA 1.578 64.037 62.300 0.265 0.000 1.036 81 V CB -0.705 31.275 31.823 0.260 0.000 0.654 81 V HN 0.590 nan 8.190 nan 0.000 0.451 85 R N 0.856 121.355 120.500 -0.001 0.000 2.105 85 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 85 R C 1.712 178.002 176.300 -0.017 0.000 1.135 85 R CA 1.893 57.986 56.100 -0.011 0.000 0.967 85 R CB -0.176 30.132 30.300 0.013 0.000 0.861 85 R HN 0.728 nan 8.270 nan 0.000 0.442 86 E N -0.500 119.697 120.200 -0.004 0.000 2.122 86 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 86 E C 1.835 178.421 176.600 -0.023 0.000 0.977 86 E CA 0.845 57.241 56.400 -0.006 0.000 0.820 86 E CB 0.364 30.069 29.700 0.008 0.000 0.770 86 E HN 0.090 nan 8.360 nan 0.000 0.462 87 V N 0.951 120.845 119.914 -0.033 0.000 2.521 87 V HA -0.094 4.026 4.120 -0.000 0.000 0.239 87 V C 2.197 178.241 176.094 -0.083 0.000 1.053 87 V CA 0.665 62.936 62.300 -0.048 0.000 1.073 87 V CB -0.310 31.495 31.823 -0.031 0.000 0.746 87 V HN 0.199 nan 8.190 nan 0.000 0.476 88 L N 0.483 121.627 121.223 -0.131 0.000 2.013 88 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 88 L C 0.045 176.845 176.870 -0.116 0.000 1.073 88 L CA 1.975 56.711 54.840 -0.173 0.000 0.753 88 L CB -1.928 39.968 42.059 -0.271 0.000 0.890 88 L HN 0.386 nan 8.230 nan 0.000 0.432 89 P HA -0.115 nan 4.420 nan 0.000 0.220 89 P C 1.442 178.711 177.300 -0.053 0.000 1.148 89 P CA 1.092 64.155 63.100 -0.063 0.000 0.803 89 P CB -0.075 31.597 31.700 -0.047 0.000 0.782 90 V N -4.732 115.149 119.914 -0.054 0.000 3.633 90 V HA 0.164 4.284 4.120 -0.000 0.000 0.283 90 V C 0.470 176.523 176.094 -0.068 0.000 1.305 90 V CA -0.033 62.238 62.300 -0.049 0.000 1.153 90 V CB -0.579 31.221 31.823 -0.038 0.000 0.950 90 V HN -0.239 nan 8.190 nan 0.000 0.432 91 V N 1.806 121.669 119.914 -0.085 0.000 2.384 91 V HA 0.576 4.696 4.120 -0.000 0.000 0.287 91 V C 0.846 176.867 176.094 -0.121 0.000 1.020 91 V CA -0.503 61.725 62.300 -0.120 0.000 0.850 91 V CB 1.546 33.302 31.823 -0.111 0.000 0.987 91 V HN 0.321 nan 8.190 nan 0.000 0.436 92 R N 2.346 122.740 120.500 -0.176 0.000 2.167 92 R HA 0.182 4.522 4.340 -0.000 0.000 0.201 92 R C 1.064 177.364 176.300 0.001 0.000 1.024 92 R CA 0.767 56.826 56.100 -0.068 0.000 1.053 92 R CB 0.190 30.512 30.300 0.037 0.000 0.987 92 R HN 0.968 nan 8.270 nan 0.000 0.493 93 H N -1.795 117.272 119.070 -0.005 0.000 3.182 93 H HA 0.361 4.917 4.556 -0.000 0.000 0.254 93 H C -0.622 174.713 175.328 0.012 0.000 1.197 93 H CA -0.350 55.697 56.048 -0.001 0.000 1.061 93 H CB 0.434 30.196 29.762 -0.000 0.000 1.722 93 H HN -0.246 nan 8.280 nan 0.000 0.662 94 T N 4.821 119.328 114.554 -0.079 0.000 2.829 94 T HA 0.338 4.688 4.350 -0.000 0.000 0.280 94 T C -2.677 172.030 174.700 0.011 0.000 0.999 94 T CA -1.328 60.764 62.100 -0.013 0.000 0.983 94 T CB 2.654 71.482 68.868 -0.066 0.000 0.968 94 T HN 0.120 nan 8.240 nan 0.000 0.446 95 P HA 0.265 nan 4.420 nan 0.000 0.271 95 P C -1.009 176.335 177.300 0.074 0.000 1.216 95 P CA -0.285 62.861 63.100 0.078 0.000 0.771 95 P CB 0.579 32.364 31.700 0.142 0.000 0.864 96 V N 4.531 124.489 119.914 0.074 0.000 2.448 96 V HA 0.284 4.404 4.120 -0.000 0.000 0.295 96 V C 0.292 176.548 176.094 0.271 0.000 1.025 96 V CA -0.621 61.749 62.300 0.117 0.000 0.859 96 V CB 1.369 33.217 31.823 0.042 0.000 0.988 96 V HN 0.346 nan 8.190 nan 0.000 0.431 97 L N 3.639 125.002 121.223 0.232 0.000 2.334 97 L HA 0.834 5.174 4.340 -0.000 0.000 0.272 97 L C 0.467 177.365 176.870 0.047 0.000 1.020 97 L CA -0.306 54.637 54.840 0.171 0.000 0.812 97 L CB 1.612 43.702 42.059 0.052 0.000 1.264 97 L HN 0.741 nan 8.230 nan 0.000 0.439 98 A N 0.991 123.594 122.820 -0.362 0.000 2.260 98 A HA 0.652 4.972 4.320 -0.000 0.000 0.308 98 A C 0.410 177.880 177.584 -0.190 0.000 1.254 98 A CA -0.298 51.342 52.037 -0.662 0.000 0.874 98 A CB 0.216 18.333 19.000 -1.472 0.000 1.153 98 A HN 0.770 nan 8.150 nan 0.000 0.527 99 G N 1.369 110.213 108.800 0.074 0.000 2.299 99 G HA2 0.447 4.407 3.960 -0.000 0.000 0.256 99 G HA3 0.447 4.407 3.960 -0.000 0.000 0.256 99 G C -0.344 174.636 174.900 0.133 0.000 1.259 99 G CA 0.061 45.306 45.100 0.241 0.000 0.943 99 G HN 0.731 nan 8.290 nan 0.000 0.479 100 V N 3.860 123.832 119.914 0.096 0.000 2.448 100 V HA 0.195 4.315 4.120 -0.000 0.000 0.295 100 V C 0.028 176.176 176.094 0.089 0.000 1.025 100 V CA -1.276 61.099 62.300 0.126 0.000 0.859 100 V CB 1.743 33.623 31.823 0.095 0.000 0.988 100 V HN 0.728 nan 8.190 nan 0.000 0.431 101 N N 3.655 122.400 118.700 0.075 0.000 2.421 101 N HA 0.152 4.892 4.740 -0.000 0.000 0.260 101 N C 1.198 176.697 175.510 -0.018 0.000 1.173 101 N CA 0.528 53.571 53.050 -0.012 0.000 0.960 101 N CB 1.511 39.977 38.487 -0.034 0.000 1.273 101 N HN 0.822 nan 8.380 nan 0.000 0.497 102 G N 1.340 110.119 108.800 -0.035 0.000 2.484 102 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 102 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 102 G C 1.192 176.049 174.900 -0.071 0.000 1.130 102 G CA 1.155 46.229 45.100 -0.044 0.000 0.784 102 G HN 0.617 nan 8.290 nan 0.000 0.543 103 T N -1.750 112.750 114.554 -0.090 0.000 3.129 103 T HA 0.077 4.427 4.350 -0.000 0.000 0.251 103 T C 0.738 175.365 174.700 -0.120 0.000 1.117 103 T CA 0.022 62.058 62.100 -0.107 0.000 1.034 103 T CB 0.062 68.861 68.868 -0.116 0.000 0.968 103 T HN 0.074 nan 8.240 nan 0.000 0.526 104 D N 3.552 123.889 120.400 -0.105 0.000 2.479 104 D HA 0.052 4.692 4.640 -0.000 0.000 0.257 104 D C -1.330 174.863 176.300 -0.179 0.000 1.230 104 D CA -1.558 52.374 54.000 -0.113 0.000 0.912 104 D CB 1.378 42.122 40.800 -0.094 0.000 1.130 104 D HN 0.160 nan 8.370 nan 0.000 0.515 105 P HA 0.049 nan 4.420 nan 0.000 0.229 105 P C -0.222 176.728 177.300 -0.583 0.000 1.160 105 P CA 0.588 63.369 63.100 -0.531 0.000 0.777 105 P CB 0.159 31.353 31.700 -0.843 0.000 0.814 111 T N 0.224 114.831 114.554 0.088 0.000 2.788 111 T HA 0.021 4.371 4.350 -0.000 0.000 0.268 111 T C 1.507 176.301 174.700 0.157 0.000 1.044 111 T CA 1.488 63.648 62.100 0.100 0.000 1.139 111 T CB -0.778 68.147 68.868 0.095 0.000 0.867 111 T HN 0.380 nan 8.240 nan 0.000 0.454 112 F N 1.778 121.737 119.950 0.016 0.000 2.163 112 F HA 0.321 4.847 4.527 -0.000 0.000 0.297 112 F C 1.962 177.771 175.800 0.016 0.000 1.094 112 F CA 0.301 58.312 58.000 0.018 0.000 1.290 112 F CB -0.519 38.489 39.000 0.012 0.000 1.017 112 F HN 0.101 nan 8.300 nan 0.000 0.483 113 L N -0.209 120.973 121.223 -0.069 0.000 2.131 113 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 113 L C 2.649 179.446 176.870 -0.121 0.000 1.092 113 L CA 1.297 56.036 54.840 -0.167 0.000 0.759 113 L CB -0.590 41.435 42.059 -0.057 0.000 0.903 113 L HN 0.064 nan 8.230 nan 0.000 0.435 114 R N 0.179 120.649 120.500 -0.049 0.000 2.075 114 R HA -0.197 4.143 4.340 -0.000 0.000 0.232 114 R C 2.283 178.567 176.300 -0.027 0.000 1.126 114 R CA 1.482 57.568 56.100 -0.023 0.000 0.963 114 R CB -0.069 30.235 30.300 0.007 0.000 0.858 114 R HN 0.336 nan 8.270 nan 0.000 0.435 115 E N 0.354 120.535 120.200 -0.032 0.000 2.077 115 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 115 E C 1.951 178.523 176.600 -0.046 0.000 0.989 115 E CA 1.207 57.598 56.400 -0.016 0.000 0.800 115 E CB -0.030 29.696 29.700 0.043 0.000 0.746 115 E HN 0.364 nan 8.360 nan 0.000 0.452 116 L N 0.679 121.801 121.223 -0.169 0.000 2.083 116 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 116 L C 2.779 179.720 176.870 0.118 0.000 1.083 116 L CA 1.241 56.054 54.840 -0.045 0.000 0.752 116 L CB -0.332 41.534 42.059 -0.321 0.000 0.899 116 L HN 0.099 nan 8.230 nan 0.000 0.433 117 K N 0.409 120.821 120.400 0.020 0.000 2.057 117 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 117 K C 1.965 178.577 176.600 0.021 0.000 1.050 117 K CA 1.411 57.717 56.287 0.032 0.000 0.935 117 K CB 0.091 32.591 32.500 -0.001 0.000 0.715 117 K HN 0.207 nan 8.250 nan 0.000 0.439 118 E N 0.690 120.896 120.200 0.010 0.000 2.058 118 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 118 E C 1.899 178.498 176.600 -0.002 0.000 0.997 118 E CA 1.583 57.985 56.400 0.004 0.000 0.801 118 E CB -0.068 29.638 29.700 0.009 0.000 0.746 118 E HN 0.315 nan 8.360 nan 0.000 0.450 119 I N -0.888 119.689 120.570 0.012 0.000 2.335 119 I HA -0.217 3.952 4.170 -0.000 0.000 0.251 119 I C 1.652 177.702 176.117 -0.110 0.000 1.129 119 I CA 1.304 62.591 61.300 -0.022 0.000 1.402 119 I CB -0.069 37.954 38.000 0.039 0.000 1.069 119 I HN 0.419 nan 8.210 nan 0.000 0.424 120 G N -0.584 108.161 108.800 -0.093 0.000 2.227 120 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.168 120 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.168 120 G C 0.143 174.947 174.900 -0.161 0.000 1.006 120 G CA -0.739 44.277 45.100 -0.140 0.000 0.684 120 G HN 0.095 nan 8.290 nan 0.000 0.489 121 F N 1.304 121.231 119.950 -0.040 0.000 2.572 121 F HA 0.488 5.015 4.527 -0.000 0.000 0.370 121 F C 1.714 177.496 175.800 -0.030 0.000 1.103 121 F CA 0.707 58.685 58.000 -0.037 0.000 1.286 121 F CB 1.271 40.239 39.000 -0.053 0.000 1.105 121 F HN 0.127 nan 8.300 nan 0.000 0.583 122 A N 2.498 125.424 122.820 0.178 0.000 2.072 122 A HA 0.483 4.803 4.320 -0.000 0.000 0.216 122 A C 1.118 178.760 177.584 0.097 0.000 1.156 122 A CA 1.141 53.239 52.037 0.103 0.000 0.701 122 A CB -0.600 18.453 19.000 0.089 0.000 0.816 122 A HN 0.926 nan 8.150 nan 0.000 0.458 123 G N -2.162 106.707 108.800 0.114 0.000 2.489 123 G HA2 0.524 4.484 3.960 -0.000 0.000 0.305 123 G HA3 0.524 4.484 3.960 -0.000 0.000 0.305 123 G C -1.132 173.760 174.900 -0.013 0.000 1.311 123 G CA 0.165 45.294 45.100 0.050 0.000 0.813 123 G HN 1.197 nan 8.290 nan 0.000 0.480 124 V N -2.800 117.088 119.914 -0.043 0.000 3.078 124 V HA 0.909 5.029 4.120 -0.000 0.000 0.311 124 V C -0.769 175.281 176.094 -0.075 0.000 1.138 124 V CA -0.798 61.449 62.300 -0.088 0.000 1.007 124 V CB 1.604 33.370 31.823 -0.096 0.000 1.045 124 V HN 1.122 nan 8.190 nan 0.000 0.432 125 Q N 1.887 121.645 119.800 -0.070 0.000 2.423 125 Q HA 0.439 4.779 4.340 -0.000 0.000 0.278 125 Q C -1.013 174.983 176.000 -0.006 0.000 1.097 125 Q CA -0.787 54.958 55.803 -0.096 0.000 0.809 125 Q CB 2.150 30.775 28.738 -0.188 0.000 1.391 125 Q HN 1.015 nan 8.270 nan 0.000 0.428 126 N N 3.481 122.189 118.700 0.014 0.000 2.549 126 N HA 0.144 4.884 4.740 -0.000 0.000 0.267 126 N C -1.507 174.147 175.510 0.240 0.000 1.182 126 N CA 0.191 53.292 53.050 0.085 0.000 1.019 126 N CB -0.168 38.348 38.487 0.048 0.000 1.380 126 N HN 0.418 nan 8.380 nan 0.000 0.505 127 F N 1.578 121.539 119.950 0.018 0.000 2.588 127 F HA 0.475 5.002 4.527 -0.000 0.000 0.314 127 F C -2.688 173.071 175.800 -0.068 0.000 1.134 127 F CA -2.044 55.928 58.000 -0.047 0.000 0.961 127 F CB 2.247 41.092 39.000 -0.259 0.000 1.239 127 F HN 0.132 nan 8.300 nan 0.000 0.448 128 P HA 0.155 nan 4.420 nan 0.000 0.269 128 P C -0.952 175.981 177.300 -0.613 0.000 1.209 128 P CA -0.006 62.296 63.100 -1.331 0.000 0.776 128 P CB 0.983 32.242 31.700 -0.734 0.000 0.876 129 T N 0.565 114.801 114.554 -0.530 0.000 2.824 129 T HA 0.266 4.615 4.350 -0.000 0.000 0.282 129 T C 1.130 175.726 174.700 -0.172 0.000 0.993 129 T CA -0.725 61.294 62.100 -0.136 0.000 0.967 129 T CB 0.473 69.457 68.868 0.194 0.000 0.960 129 T HN 0.163 nan 8.240 nan 0.000 0.441 130 V N 3.365 123.207 119.914 -0.120 0.000 3.026 130 V HA 0.176 4.296 4.120 -0.000 0.000 0.265 130 V C 2.326 178.253 176.094 -0.277 0.000 1.121 130 V CA 1.887 64.084 62.300 -0.172 0.000 1.142 130 V CB -1.337 30.401 31.823 -0.142 0.000 0.730 130 V HN 0.901 nan 8.190 nan 0.000 0.503 131 G N 0.534 109.124 108.800 -0.351 0.000 2.470 131 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 131 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 131 G C 1.444 175.476 174.900 -1.447 0.000 1.121 131 G CA 0.972 45.425 45.100 -1.077 0.000 0.766 131 G HN 0.564 nan 8.290 nan 0.000 0.553 132 L N 0.059 120.802 121.223 -0.800 0.000 2.395 132 L HA 0.259 4.599 4.340 -0.000 0.000 0.218 132 L C 0.812 177.514 176.870 -0.281 0.000 1.130 132 L CA -0.055 54.507 54.840 -0.463 0.000 0.826 132 L CB -0.060 41.868 42.059 -0.218 0.000 0.941 132 L HN 0.138 nan 8.230 nan 0.000 0.451 133 I N 0.574 120.984 120.570 -0.266 0.000 2.396 133 I HA 0.122 4.291 4.170 -0.000 0.000 0.292 133 I C -0.321 175.708 176.117 -0.146 0.000 0.999 133 I CA -0.458 60.765 61.300 -0.129 0.000 1.310 133 I CB 1.036 38.966 38.000 -0.117 0.000 1.404 133 I HN 0.076 nan 8.210 nan 0.000 0.496 134 D N 3.898 124.266 120.400 -0.054 0.000 2.687 134 D HA 0.725 5.365 4.640 -0.000 0.000 0.264 134 D C 0.125 176.428 176.300 0.005 0.000 1.091 134 D CA -0.279 53.687 54.000 -0.058 0.000 1.123 134 D CB 1.301 42.066 40.800 -0.057 0.000 1.407 134 D HN 0.769 nan 8.370 nan 0.000 0.591 135 G N -1.007 107.788 108.800 -0.008 0.000 2.632 135 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.224 135 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.224 135 G C 0.358 175.271 174.900 0.021 0.000 1.341 135 G CA 0.048 45.158 45.100 0.017 0.000 0.880 135 G HN 0.497 nan 8.290 nan 0.000 0.566 136 L N -0.455 120.795 121.223 0.045 0.000 2.131 136 L HA 0.156 4.496 4.340 -0.000 0.000 0.210 136 L C 2.623 179.538 176.870 0.075 0.000 1.092 136 L CA 2.500 57.365 54.840 0.042 0.000 0.759 136 L CB -1.262 40.824 42.059 0.045 0.000 0.903 136 L HN 0.584 nan 8.230 nan 0.000 0.435 137 F N 0.906 120.829 119.950 -0.046 0.000 2.134 137 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 137 F C 2.744 178.507 175.800 -0.060 0.000 1.097 137 F CA 1.552 59.522 58.000 -0.050 0.000 1.264 137 F CB -0.257 38.712 39.000 -0.051 0.000 1.001 137 F HN 0.022 nan 8.300 nan 0.000 0.479 138 R N 0.777 121.165 120.500 -0.187 0.000 2.096 138 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 138 R C 2.345 178.511 176.300 -0.223 0.000 1.127 138 R CA 2.015 57.943 56.100 -0.287 0.000 0.968 138 R CB -1.016 29.178 30.300 -0.176 0.000 0.861 138 R HN 0.540 nan 8.270 nan 0.000 0.440 139 Q N -0.289 119.433 119.800 -0.131 0.000 2.079 139 Q HA -0.126 4.213 4.340 -0.000 0.000 0.200 139 Q C 1.264 177.200 176.000 -0.106 0.000 0.974 139 Q CA 1.680 57.425 55.803 -0.097 0.000 0.840 139 Q CB -0.056 28.649 28.738 -0.055 0.000 0.898 139 Q HN 0.391 nan 8.270 nan 0.000 0.430 140 N N 0.512 119.148 118.700 -0.108 0.000 2.120 140 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 140 N C 1.851 177.264 175.510 -0.160 0.000 1.024 140 N CA 1.021 54.012 53.050 -0.098 0.000 0.852 140 N CB -0.325 38.141 38.487 -0.036 0.000 1.003 140 N HN 0.262 nan 8.380 nan 0.000 0.424 141 L N 1.213 122.263 121.223 -0.288 0.000 2.017 141 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 141 L C 2.225 178.982 176.870 -0.188 0.000 1.073 141 L CA 1.090 55.754 54.840 -0.294 0.000 0.745 141 L CB -0.364 41.424 42.059 -0.453 0.000 0.894 141 L HN 0.110 nan 8.230 nan 0.000 0.432 142 E N 0.321 120.421 120.200 -0.167 0.000 2.118 142 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 142 E C 1.969 178.518 176.600 -0.085 0.000 0.992 142 E CA 1.297 57.632 56.400 -0.109 0.000 0.804 142 E CB -0.082 29.562 29.700 -0.093 0.000 0.741 142 E HN 0.592 nan 8.360 nan 0.000 0.458 143 E N -0.259 119.890 120.200 -0.084 0.000 2.371 143 E HA -0.045 4.304 4.350 -0.000 0.000 0.194 143 E C 1.101 177.663 176.600 -0.062 0.000 1.012 143 E CA 1.002 57.364 56.400 -0.063 0.000 0.860 143 E CB 0.247 29.915 29.700 -0.052 0.000 0.811 143 E HN 0.167 nan 8.360 nan 0.000 0.502 144 T N -1.917 112.590 114.554 -0.077 0.000 3.266 144 T HA 0.507 4.857 4.350 -0.000 0.000 0.278 144 T C 0.529 175.179 174.700 -0.084 0.000 1.010 144 T CA -0.124 61.934 62.100 -0.071 0.000 0.909 144 T CB 0.675 69.503 68.868 -0.066 0.000 1.122 144 T HN 0.206 nan 8.240 nan 0.000 0.536 148 Y N 2.180 122.426 120.300 -0.090 0.000 2.256 148 Y HA 0.026 4.575 4.550 -0.000 0.000 0.288 148 Y C 2.471 178.354 175.900 -0.029 0.000 1.155 148 Y CA 2.452 60.519 58.100 -0.056 0.000 1.203 148 Y CB -0.721 37.708 38.460 -0.050 0.000 0.980 148 Y HN 0.967 nan 8.280 nan 0.000 0.530 149 A N 0.105 122.952 122.820 0.046 0.000 1.948 149 A HA -0.329 3.991 4.320 -0.000 0.000 0.220 149 A C 2.081 179.609 177.584 -0.094 0.000 1.177 149 A CA 2.220 54.246 52.037 -0.019 0.000 0.636 149 A CB -0.748 18.258 19.000 0.010 0.000 0.815 149 A HN 0.673 nan 8.150 nan 0.000 0.449 150 Q N -0.846 118.896 119.800 -0.098 0.000 2.224 150 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 150 Q C 1.892 177.809 176.000 -0.138 0.000 0.970 150 Q CA 1.474 57.216 55.803 -0.101 0.000 0.865 150 Q CB -0.081 28.603 28.738 -0.090 0.000 0.922 150 Q HN 0.804 nan 8.270 nan 0.000 0.445 151 E N -0.430 119.636 120.200 -0.223 0.000 2.152 151 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 151 E C 1.976 178.398 176.600 -0.298 0.000 0.983 151 E CA 0.943 57.181 56.400 -0.271 0.000 0.818 151 E CB 0.176 29.646 29.700 -0.383 0.000 0.758 151 E HN 0.120 nan 8.360 nan 0.000 0.467 152 V N 1.419 121.116 119.914 -0.361 0.000 2.295 152 V HA -0.201 3.918 4.120 -0.000 0.000 0.246 152 V C 1.479 177.505 176.094 -0.113 0.000 1.049 152 V CA 1.374 63.542 62.300 -0.220 0.000 1.024 152 V CB -0.374 31.361 31.823 -0.147 0.000 0.648 152 V HN 0.235 nan 8.190 nan 0.000 0.447 156 A N 1.393 124.217 122.820 0.006 0.000 1.877 156 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 156 A C 2.002 179.627 177.584 0.069 0.000 1.186 156 A CA 2.191 54.252 52.037 0.040 0.000 0.620 156 A CB -0.488 18.521 19.000 0.015 0.000 0.822 156 A HN 0.547 nan 8.150 nan 0.000 0.443 157 E N -0.301 119.919 120.200 0.034 0.000 2.106 157 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 157 E C 2.335 178.951 176.600 0.026 0.000 0.984 157 E CA 0.809 57.225 56.400 0.027 0.000 0.806 157 E CB -0.304 29.406 29.700 0.016 0.000 0.750 157 E HN 0.614 nan 8.360 nan 0.000 0.458 158 A N 1.230 124.067 122.820 0.028 0.000 1.883 158 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 158 A C 1.975 179.586 177.584 0.046 0.000 1.186 158 A CA 2.114 54.163 52.037 0.021 0.000 0.624 158 A CB -0.827 18.180 19.000 0.012 0.000 0.822 158 A HN 0.315 nan 8.150 nan 0.000 0.444 159 H N 0.002 119.062 119.070 -0.016 0.000 2.321 159 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 159 H C 2.201 177.525 175.328 -0.008 0.000 1.087 159 H CA 2.282 58.324 56.048 -0.010 0.000 1.319 159 H CB -0.066 29.691 29.762 -0.008 0.000 1.379 159 H HN 0.298 nan 8.280 nan 0.000 0.501 160 K N 0.035 120.412 120.400 -0.039 0.000 2.211 160 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 160 K C 2.100 178.643 176.600 -0.095 0.000 1.047 160 K CA 1.174 57.409 56.287 -0.086 0.000 0.935 160 K CB -0.544 31.949 32.500 -0.011 0.000 0.728 160 K HN 0.437 nan 8.250 nan 0.000 0.452 161 L N 0.639 121.822 121.223 -0.067 0.000 2.627 161 L HA 0.123 4.463 4.340 -0.000 0.000 0.232 161 L C 0.466 177.294 176.870 -0.071 0.000 1.150 161 L CA 0.149 54.956 54.840 -0.056 0.000 0.917 161 L CB -0.281 41.759 42.059 -0.032 0.000 1.104 161 L HN 0.271 nan 8.230 nan 0.000 0.445 162 D N 0.785 121.110 120.400 -0.124 0.000 2.870 162 D HA -0.199 4.441 4.640 -0.000 0.000 0.228 162 D C -0.145 176.125 176.300 -0.051 0.000 1.147 162 D CA 0.716 54.644 54.000 -0.120 0.000 0.757 162 D CB -0.915 39.828 40.800 -0.094 0.000 1.091 162 D HN 0.194 nan 8.370 nan 0.000 0.429 163 L N 0.393 121.601 121.223 -0.026 0.000 2.334 163 L HA 0.343 4.683 4.340 -0.000 0.000 0.277 163 L C 0.920 177.816 176.870 0.043 0.000 1.075 163 L CA -1.030 53.815 54.840 0.009 0.000 0.804 163 L CB 1.020 43.081 42.059 0.002 0.000 1.174 163 L HN 0.044 nan 8.230 nan 0.000 0.438 164 L N 2.769 124.024 121.223 0.053 0.000 2.490 164 L HA 0.196 4.536 4.340 -0.000 0.000 0.274 164 L C 0.210 177.115 176.870 0.058 0.000 1.201 164 L CA 0.601 55.488 54.840 0.079 0.000 0.869 164 L CB 0.746 42.866 42.059 0.101 0.000 1.123 164 L HN 0.722 nan 8.230 nan 0.000 0.484 165 T N 0.145 114.734 114.554 0.058 0.000 2.809 165 T HA 0.538 4.888 4.350 -0.000 0.000 0.284 165 T C 0.035 174.718 174.700 -0.028 0.000 0.992 165 T CA -0.083 62.022 62.100 0.009 0.000 0.957 165 T CB 1.143 70.023 68.868 0.019 0.000 0.942 165 T HN 0.726 nan 8.240 nan 0.000 0.439 166 T N 0.611 115.112 114.554 -0.088 0.000 3.514 166 T HA 0.441 4.791 4.350 -0.000 0.000 0.259 166 T C -2.666 171.876 174.700 -0.264 0.000 1.466 166 T CA -1.576 60.427 62.100 -0.161 0.000 1.562 166 T CB 0.230 68.980 68.868 -0.198 0.000 0.924 166 T HN 0.466 nan 8.240 nan 0.000 0.678 167 P HA 0.218 nan 4.420 nan 0.000 0.274 167 P C -0.718 176.479 177.300 -0.171 0.000 1.231 167 P CA -0.455 62.550 63.100 -0.159 0.000 0.790 167 P CB 0.667 32.343 31.700 -0.039 0.000 0.951 168 Y N 0.451 120.755 120.300 0.006 0.000 2.377 168 Y HA 0.258 4.808 4.550 -0.000 0.000 0.330 168 Y C 1.027 176.945 175.900 0.030 0.000 1.108 168 Y CA 0.095 58.174 58.100 -0.034 0.000 1.308 168 Y CB 0.387 38.880 38.460 0.055 0.000 1.216 168 Y HN 0.129 nan 8.280 nan 0.000 0.518 169 V N 0.289 120.209 119.914 0.009 0.000 2.769 169 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 169 V C -0.686 175.234 176.094 -0.291 0.000 1.061 169 V CA -0.930 61.383 62.300 0.021 0.000 0.931 169 V CB 1.867 33.735 31.823 0.075 0.000 1.010 169 V HN 0.661 nan 8.190 nan 0.000 0.433 170 F N 1.488 121.423 119.950 -0.025 0.000 2.746 170 F HA 0.464 4.991 4.527 -0.000 0.000 0.313 170 F C 1.112 176.879 175.800 -0.054 0.000 1.095 170 F CA 0.563 58.533 58.000 -0.051 0.000 1.224 170 F CB 0.847 39.751 39.000 -0.160 0.000 1.060 170 F HN 0.833 nan 8.300 nan 0.000 0.584 171 S N -1.163 114.585 115.700 0.081 0.000 2.596 171 S HA 0.398 4.867 4.470 -0.000 0.000 0.270 171 S C -2.439 172.179 174.600 0.030 0.000 1.155 171 S CA -1.196 57.029 58.200 0.042 0.000 0.827 171 S CB 1.734 64.941 63.200 0.012 0.000 1.130 171 S HN -0.250 nan 8.310 nan 0.000 0.467 172 P HA -0.115 nan 4.420 nan 0.000 0.216 172 P C 0.942 178.259 177.300 0.028 0.000 1.150 172 P CA 1.537 64.652 63.100 0.024 0.000 0.837 172 P CB -0.036 31.674 31.700 0.018 0.000 0.786 173 E N 0.067 120.281 120.200 0.023 0.000 2.058 173 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 173 E C 1.883 178.518 176.600 0.058 0.000 0.997 173 E CA 1.524 57.942 56.400 0.030 0.000 0.801 173 E CB -0.752 28.957 29.700 0.015 0.000 0.746 173 E HN 0.247 nan 8.360 nan 0.000 0.450 174 D N 0.108 120.541 120.400 0.054 0.000 2.104 174 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 174 D C 1.880 178.271 176.300 0.151 0.000 0.994 174 D CA 1.571 55.651 54.000 0.133 0.000 0.830 174 D CB -0.502 40.320 40.800 0.037 0.000 0.959 174 D HN 0.217 nan 8.370 nan 0.000 0.452 175 A N 0.534 123.407 122.820 0.088 0.000 1.908 175 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 175 A C 2.532 180.148 177.584 0.054 0.000 1.181 175 A CA 1.549 53.625 52.037 0.065 0.000 0.627 175 A CB -0.811 18.213 19.000 0.040 0.000 0.818 175 A HN 0.157 nan 8.150 nan 0.000 0.445 176 V N 0.072 120.015 119.914 0.049 0.000 2.237 176 V HA -0.073 4.047 4.120 -0.000 0.000 0.245 176 V C 2.107 178.226 176.094 0.042 0.000 1.046 176 V CA 1.024 63.346 62.300 0.037 0.000 1.007 176 V CB -1.605 30.237 31.823 0.032 0.000 0.638 176 V HN 0.698 nan 8.190 nan 0.000 0.445 180 K N 1.003 121.387 120.400 -0.028 0.000 2.097 180 K HA 0.075 4.395 4.320 -0.000 0.000 0.205 180 K C 2.036 178.604 176.600 -0.053 0.000 1.050 180 K CA 1.166 57.435 56.287 -0.031 0.000 0.938 180 K CB -0.202 32.294 32.500 -0.007 0.000 0.718 180 K HN 0.506 nan 8.250 nan 0.000 0.442 181 A N 0.914 123.700 122.820 -0.057 0.000 2.076 181 A HA -0.033 4.286 4.320 -0.000 0.000 0.220 181 A C 1.526 179.006 177.584 -0.173 0.000 1.160 181 A CA 1.588 53.584 52.037 -0.069 0.000 0.653 181 A CB -0.522 18.447 19.000 -0.052 0.000 0.801 181 A HN 0.492 nan 8.150 nan 0.000 0.455 182 G N -2.639 105.987 108.800 -0.291 0.000 2.135 182 G HA2 0.209 4.169 3.960 -0.000 0.000 0.183 182 G HA3 0.209 4.169 3.960 -0.000 0.000 0.183 182 G C 0.267 174.839 174.900 -0.547 0.000 1.004 182 G CA 0.120 44.794 45.100 -0.709 0.000 0.677 182 G HN 1.581 nan 8.290 nan 0.000 0.512 183 A N 0.230 122.913 122.820 -0.230 0.000 2.546 183 A HA 0.473 4.793 4.320 -0.000 0.000 0.243 183 A C 1.304 178.843 177.584 -0.075 0.000 1.063 183 A CA 1.026 52.996 52.037 -0.112 0.000 0.757 183 A CB 0.273 19.236 19.000 -0.062 0.000 0.991 183 A HN 0.320 nan 8.150 nan 0.000 0.503 184 D N 1.628 122.017 120.400 -0.017 0.000 2.120 184 D HA 0.052 4.692 4.640 -0.000 0.000 0.202 184 D C 0.294 176.610 176.300 0.027 0.000 0.972 184 D CA 1.380 55.398 54.000 0.030 0.000 0.837 184 D CB 0.150 41.002 40.800 0.087 0.000 0.989 184 D HN 0.583 nan 8.370 nan 0.000 0.469 185 I N 1.271 121.841 120.570 0.000 0.000 2.498 185 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 185 I C -0.663 175.423 176.117 -0.052 0.000 1.032 185 I CA -0.575 60.711 61.300 -0.024 0.000 1.073 185 I CB 2.717 40.680 38.000 -0.062 0.000 1.251 185 I HN -0.276 nan 8.210 nan 0.000 0.426 186 L N 6.651 127.855 121.223 -0.033 0.000 2.265 186 L HA 0.460 4.799 4.340 -0.000 0.000 0.289 186 L C -0.555 176.282 176.870 -0.054 0.000 1.033 186 L CA -0.882 53.936 54.840 -0.037 0.000 0.814 186 L CB 1.548 43.606 42.059 -0.001 0.000 1.203 186 L HN 0.282 nan 8.230 nan 0.000 0.423 187 V N 2.428 122.277 119.914 -0.108 0.000 2.368 187 V HA 0.103 4.223 4.120 -0.000 0.000 0.266 187 V C 0.201 176.298 176.094 0.004 0.000 1.045 187 V CA -0.548 61.700 62.300 -0.087 0.000 0.899 187 V CB 1.059 32.727 31.823 -0.259 0.000 1.006 187 V HN 0.820 nan 8.190 nan 0.000 0.470 188 C N 6.461 125.776 119.300 0.026 0.000 2.492 188 C HA 0.247 4.707 4.460 -0.000 0.000 0.362 188 C C 0.803 175.824 174.990 0.051 0.000 1.207 188 C CA -0.427 58.601 59.018 0.016 0.000 1.626 188 C CB -1.738 26.021 27.740 0.031 0.000 2.239 188 C HN 0.841 nan 8.230 nan 0.000 0.547 192 L N 2.471 123.757 121.223 0.104 0.000 2.283 192 L HA 0.402 4.741 4.340 -0.000 0.000 0.287 192 L C 0.787 177.706 176.870 0.080 0.000 1.073 192 L CA -0.472 54.422 54.840 0.089 0.000 0.822 192 L CB 1.036 43.125 42.059 0.050 0.000 1.186 192 L HN 0.488 nan 8.230 nan 0.000 0.436 204 K N 0.596 121.020 120.400 0.040 0.000 2.270 204 K HA 0.467 4.787 4.320 -0.000 0.000 0.276 204 K C 1.115 177.735 176.600 0.034 0.000 1.023 204 K CA -0.032 56.279 56.287 0.041 0.000 0.955 204 K CB 1.229 33.762 32.500 0.055 0.000 0.975 204 K HN 0.684 nan 8.250 nan 0.000 0.471 208 D N 0.668 121.106 120.400 0.064 0.000 2.149 208 D HA -0.093 4.546 4.640 -0.000 0.000 0.198 208 D C 1.941 178.276 176.300 0.058 0.000 0.990 208 D CA 0.968 54.999 54.000 0.052 0.000 0.839 208 D CB -0.266 40.561 40.800 0.045 0.000 0.948 208 D HN 0.292 nan 8.370 nan 0.000 0.460 209 C N 0.275 119.619 119.300 0.073 0.000 2.432 209 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 209 C C 2.969 177.997 174.990 0.065 0.000 1.249 209 C CA 0.023 59.086 59.018 0.076 0.000 1.725 209 C CB -0.880 26.916 27.740 0.093 0.000 2.028 209 C HN 0.164 nan 8.230 nan 0.000 0.477 210 V N 1.415 121.372 119.914 0.072 0.000 2.287 210 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 210 V C 2.500 178.602 176.094 0.013 0.000 1.053 210 V CA 2.604 64.921 62.300 0.028 0.000 1.027 210 V CB -0.790 31.042 31.823 0.016 0.000 0.646 210 V HN 0.605 nan 8.190 nan 0.000 0.447 211 S N -0.197 115.518 115.700 0.025 0.000 2.383 211 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 211 S C 1.813 176.424 174.600 0.018 0.000 1.026 211 S CA 1.465 59.675 58.200 0.017 0.000 0.981 211 S CB -0.334 62.880 63.200 0.023 0.000 0.818 211 S HN 0.436 nan 8.310 nan 0.000 0.472 212 L N 1.910 123.149 121.223 0.028 0.000 2.072 212 L HA 0.175 4.515 4.340 -0.000 0.000 0.205 212 L C 1.867 178.752 176.870 0.023 0.000 1.079 212 L CA 1.360 56.217 54.840 0.029 0.000 0.752 212 L CB -0.628 41.456 42.059 0.041 0.000 0.906 212 L HN 0.244 nan 8.230 nan 0.000 0.436 213 I N -0.036 120.548 120.570 0.023 0.000 2.163 213 I HA -0.319 3.850 4.170 -0.000 0.000 0.243 213 I C 2.141 178.258 176.117 -0.001 0.000 1.085 213 I CA 1.251 62.560 61.300 0.015 0.000 1.347 213 I CB -0.546 37.464 38.000 0.017 0.000 1.044 213 I HN 0.371 nan 8.210 nan 0.000 0.408 214 N N 0.664 119.359 118.700 -0.008 0.000 2.104 214 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 214 N C 1.770 177.277 175.510 -0.006 0.000 1.024 214 N CA 1.377 54.418 53.050 -0.015 0.000 0.853 214 N CB -0.296 38.179 38.487 -0.020 0.000 1.008 214 N HN 0.444 nan 8.380 nan 0.000 0.424 215 E N 0.043 120.245 120.200 0.003 0.000 2.077 215 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 215 E C 1.959 178.564 176.600 0.009 0.000 0.989 215 E CA 0.876 57.280 56.400 0.007 0.000 0.800 215 E CB 0.052 29.759 29.700 0.011 0.000 0.746 215 E HN 0.369 nan 8.360 nan 0.000 0.452 216 C N 0.177 119.484 119.300 0.011 0.000 2.440 216 C HA -0.065 4.395 4.460 -0.000 0.000 0.278 216 C C 2.508 177.504 174.990 0.011 0.000 1.295 216 C CA 0.133 59.160 59.018 0.014 0.000 1.738 216 C CB -0.750 27.000 27.740 0.017 0.000 1.987 216 C HN 0.410 nan 8.230 nan 0.000 0.492 217 I N 1.609 122.181 120.570 0.002 0.000 2.179 217 I HA -0.161 4.008 4.170 -0.000 0.000 0.242 217 I C 2.994 179.113 176.117 0.004 0.000 1.088 217 I CA 2.144 63.443 61.300 -0.002 0.000 1.357 217 I CB -0.816 37.172 38.000 -0.021 0.000 1.051 217 I HN 0.456 nan 8.210 nan 0.000 0.409 218 E N 1.189 121.390 120.200 0.001 0.000 2.118 218 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 218 E C 2.246 178.851 176.600 0.009 0.000 0.992 218 E CA 1.573 57.975 56.400 0.004 0.000 0.804 218 E CB -0.839 28.862 29.700 0.002 0.000 0.741 218 E HN 0.629 nan 8.360 nan 0.000 0.458 219 A N 0.866 123.692 122.820 0.011 0.000 1.855 219 A HA 0.299 4.619 4.320 -0.000 0.000 0.215 219 A C 2.886 180.479 177.584 0.016 0.000 1.191 219 A CA 2.460 54.506 52.037 0.014 0.000 0.613 219 A CB -0.895 18.116 19.000 0.017 0.000 0.829 219 A HN 1.057 nan 8.150 nan 0.000 0.442 220 A N -0.129 122.701 122.820 0.017 0.000 1.892 220 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 220 A C 2.237 179.831 177.584 0.017 0.000 1.188 220 A CA 1.882 53.930 52.037 0.018 0.000 0.631 220 A CB -0.554 18.459 19.000 0.020 0.000 0.822 220 A HN 0.540 nan 8.150 nan 0.000 0.447 221 R N -0.722 119.788 120.500 0.017 0.000 2.193 221 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 221 R C 2.298 178.606 176.300 0.014 0.000 1.110 221 R CA 1.572 57.683 56.100 0.018 0.000 0.988 221 R CB -0.551 29.761 30.300 0.019 0.000 0.871 221 R HN 0.812 nan 8.270 nan 0.000 0.458 222 T N -1.341 113.220 114.554 0.012 0.000 3.007 222 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 222 T C 1.664 176.370 174.700 0.010 0.000 1.107 222 T CA 0.744 62.850 62.100 0.011 0.000 1.118 222 T CB 0.004 68.878 68.868 0.010 0.000 0.889 222 T HN -0.019 nan 8.240 nan 0.000 0.506 223 I N 1.290 121.866 120.570 0.010 0.000 2.729 223 I HA 0.316 4.486 4.170 -0.000 0.000 0.256 223 I C 1.113 177.234 176.117 0.006 0.000 1.115 223 I CA 0.624 61.928 61.300 0.006 0.000 1.446 223 I CB -0.575 37.426 38.000 0.003 0.000 1.176 223 I HN 0.456 nan 8.210 nan 0.000 0.446 224 R N -0.167 120.338 120.500 0.008 0.000 2.634 224 R HA 0.301 4.641 4.340 -0.000 0.000 0.263 224 R C -0.741 175.570 176.300 0.019 0.000 1.060 224 R CA -0.560 55.547 56.100 0.012 0.000 0.898 224 R CB 1.077 31.382 30.300 0.007 0.000 1.253 224 R HN -0.268 nan 8.270 nan 0.000 0.461 225 D N 0.124 120.537 120.400 0.022 0.000 2.340 225 D HA -0.042 4.598 4.640 -0.000 0.000 0.220 225 D C 0.290 176.614 176.300 0.041 0.000 1.039 225 D CA 0.928 54.947 54.000 0.031 0.000 0.866 225 D CB 0.406 41.222 40.800 0.027 0.000 0.913 225 D HN 0.618 nan 8.370 nan 0.000 0.523 226 D N -0.971 119.449 120.400 0.034 0.000 2.398 226 D HA 0.044 4.684 4.640 -0.000 0.000 0.210 226 D C 0.491 176.814 176.300 0.038 0.000 1.094 226 D CA -0.294 53.725 54.000 0.032 0.000 0.839 226 D CB -0.317 40.496 40.800 0.021 0.000 0.963 226 D HN 0.193 nan 8.370 nan 0.000 0.506 227 I N 1.305 121.902 120.570 0.045 0.000 2.588 227 I HA 0.079 4.249 4.170 -0.000 0.000 0.283 227 I C 0.701 176.871 176.117 0.088 0.000 1.119 227 I CA -0.352 60.977 61.300 0.048 0.000 1.419 227 I CB 0.900 38.919 38.000 0.032 0.000 1.394 227 I HN -0.142 nan 8.210 nan 0.000 0.562 228 I N 6.495 127.113 120.570 0.080 0.000 2.474 228 I HA 0.228 4.397 4.170 -0.000 0.000 0.287 228 I C -0.065 176.121 176.117 0.113 0.000 1.048 228 I CA -0.236 61.138 61.300 0.122 0.000 1.383 228 I CB 0.835 38.869 38.000 0.057 0.000 1.412 228 I HN 0.307 nan 8.210 nan 0.000 0.531 229 I N 7.278 127.950 120.570 0.170 0.000 2.418 229 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 229 I C -0.247 175.906 176.117 0.060 0.000 1.008 229 I CA -0.352 60.991 61.300 0.072 0.000 1.104 229 I CB 1.497 39.515 38.000 0.030 0.000 1.264 229 I HN 0.397 nan 8.210 nan 0.000 0.438 230 L N 4.550 125.794 121.223 0.034 0.000 2.322 230 L HA 0.594 4.934 4.340 -0.000 0.000 0.269 230 L C 0.538 177.458 176.870 0.083 0.000 1.012 230 L CA -0.616 54.258 54.840 0.057 0.000 0.815 230 L CB 2.214 44.283 42.059 0.016 0.000 1.295 230 L HN 0.662 nan 8.230 nan 0.000 0.438 231 S N -0.663 115.136 115.700 0.166 0.000 2.681 231 S HA 0.745 5.215 4.470 -0.000 0.000 0.299 231 S C -0.947 173.832 174.600 0.299 0.000 1.113 231 S CA -0.520 57.811 58.200 0.218 0.000 1.013 231 S CB 2.066 65.414 63.200 0.246 0.000 1.076 231 S HN 0.797 nan 8.310 nan 0.000 0.534 232 H N -1.083 118.067 119.070 0.132 0.000 3.081 232 H HA 0.530 5.086 4.556 -0.000 0.000 0.322 232 H C -0.194 175.151 175.328 0.028 0.000 1.266 232 H CA 0.724 56.806 56.048 0.057 0.000 1.279 232 H CB 0.807 30.516 29.762 -0.089 0.000 1.954 232 H HN 1.693 nan 8.280 nan 0.000 0.530 233 G N 0.967 109.339 108.800 -0.714 0.000 2.728 233 G HA2 0.377 4.337 3.960 -0.000 0.000 0.294 233 G HA3 0.377 4.337 3.960 -0.000 0.000 0.294 233 G C 0.840 175.675 174.900 -0.107 0.000 1.342 233 G CA 0.730 45.477 45.100 -0.588 0.000 0.866 233 G HN 2.133 nan 8.290 nan 0.000 0.534 234 G N -0.541 108.258 108.800 -0.002 0.000 2.611 234 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.301 234 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.301 234 G C -0.292 174.622 174.900 0.023 0.000 1.233 234 G CA 1.549 46.674 45.100 0.041 0.000 0.993 234 G HN 1.648 nan 8.290 nan 0.000 0.553 235 P HA 0.238 nan 4.420 nan 0.000 0.249 235 P C 0.715 178.017 177.300 0.003 0.000 1.229 235 P CA 0.247 63.353 63.100 0.010 0.000 0.788 235 P CB -0.085 31.616 31.700 0.001 0.000 1.072 236 I N 0.383 120.966 120.570 0.023 0.000 2.270 236 I HA 0.159 4.329 4.170 -0.000 0.000 0.300 236 I C 1.394 177.525 176.117 0.023 0.000 1.186 236 I CA -0.302 61.009 61.300 0.018 0.000 1.431 236 I CB 0.224 38.282 38.000 0.096 0.000 1.485 236 I HN -0.087 nan 8.210 nan 0.000 0.650 237 A N 5.155 127.962 122.820 -0.022 0.000 2.115 237 A HA 0.148 4.468 4.320 -0.000 0.000 0.211 237 A C 0.613 178.179 177.584 -0.029 0.000 1.169 237 A CA 0.399 52.440 52.037 0.007 0.000 0.787 237 A CB -0.127 18.873 19.000 0.000 0.000 0.858 237 A HN 0.760 nan 8.150 nan 0.000 0.474 238 N N -3.229 115.396 118.700 -0.125 0.000 2.732 238 N HA 0.473 5.213 4.740 -0.000 0.000 0.259 238 N C -2.827 172.542 175.510 -0.234 0.000 1.402 238 N CA -1.555 51.416 53.050 -0.133 0.000 0.829 238 N CB 0.805 39.245 38.487 -0.079 0.000 1.495 238 N HN -0.313 nan 8.380 nan 0.000 0.511 239 P HA -0.214 nan 4.420 nan 0.000 0.216 239 P C 1.022 178.240 177.300 -0.136 0.000 1.154 239 P CA 1.243 64.239 63.100 -0.172 0.000 0.865 239 P CB 0.197 31.847 31.700 -0.083 0.000 0.789 240 E N -0.757 119.388 120.200 -0.092 0.000 2.152 240 E HA -0.155 4.194 4.350 -0.000 0.000 0.192 240 E C 1.575 178.156 176.600 -0.032 0.000 0.983 240 E CA 1.173 57.545 56.400 -0.048 0.000 0.818 240 E CB -1.099 28.578 29.700 -0.037 0.000 0.758 240 E HN 0.316 nan 8.360 nan 0.000 0.467 241 D N 0.007 120.356 120.400 -0.084 0.000 2.097 241 D HA -0.041 4.598 4.640 -0.000 0.000 0.195 241 D C 2.008 178.282 176.300 -0.043 0.000 0.989 241 D CA 1.625 55.591 54.000 -0.057 0.000 0.827 241 D CB -0.661 40.077 40.800 -0.103 0.000 0.966 241 D HN 0.407 nan 8.370 nan 0.000 0.456 242 A N 0.781 123.464 122.820 -0.229 0.000 1.877 242 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 242 A C 2.166 179.705 177.584 -0.075 0.000 1.186 242 A CA 1.666 53.545 52.037 -0.264 0.000 0.620 242 A CB -0.557 18.086 19.000 -0.594 0.000 0.822 242 A HN 0.107 nan 8.150 nan 0.000 0.443 243 R N -1.690 118.779 120.500 -0.051 0.000 2.096 243 R HA -0.214 4.126 4.340 -0.000 0.000 0.240 243 R C 1.988 178.313 176.300 0.043 0.000 1.139 243 R CA 2.078 58.179 56.100 0.002 0.000 0.952 243 R CB -0.539 29.767 30.300 0.010 0.000 0.854 243 R HN 0.524 nan 8.270 nan 0.000 0.436 244 F N 1.243 121.157 119.950 -0.059 0.000 2.120 244 F HA -0.252 4.274 4.527 -0.000 0.000 0.300 244 F C 2.006 177.787 175.800 -0.032 0.000 1.095 244 F CA 1.409 59.385 58.000 -0.042 0.000 1.249 244 F CB -0.154 38.821 39.000 -0.043 0.000 0.995 244 F HN 0.013 nan 8.300 nan 0.000 0.480 245 I N 0.261 120.829 120.570 -0.004 0.000 2.315 245 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 245 I C 2.454 178.498 176.117 -0.123 0.000 1.117 245 I CA 1.235 62.488 61.300 -0.079 0.000 1.404 245 I CB -1.426 36.596 38.000 0.036 0.000 1.071 245 I HN 0.254 nan 8.210 nan 0.000 0.419 246 L N 0.217 121.393 121.223 -0.078 0.000 2.046 246 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 246 L C 2.179 178.980 176.870 -0.115 0.000 1.077 246 L CA 1.338 56.132 54.840 -0.076 0.000 0.747 246 L CB -0.694 41.346 42.059 -0.032 0.000 0.896 246 L HN 0.235 nan 8.230 nan 0.000 0.432 247 D N -0.431 119.877 120.400 -0.153 0.000 2.178 247 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 247 D C 2.278 178.438 176.300 -0.234 0.000 0.974 247 D CA 1.384 55.280 54.000 -0.174 0.000 0.841 247 D CB 0.119 40.813 40.800 -0.177 0.000 0.953 247 D HN 0.256 nan 8.370 nan 0.000 0.478 248 S N -0.614 114.880 115.700 -0.343 0.000 2.470 248 S HA 0.030 4.500 4.470 -0.000 0.000 0.222 248 S C 0.988 175.474 174.600 -0.190 0.000 1.024 248 S CA 0.005 58.007 58.200 -0.329 0.000 0.931 248 S CB 0.613 63.504 63.200 -0.516 0.000 0.791 248 S HN 0.193 nan 8.310 nan 0.000 0.513 249 C N 2.549 121.753 119.300 -0.160 0.000 2.362 249 C HA 0.398 4.858 4.460 -0.000 0.000 0.309 249 C C 1.526 176.440 174.990 -0.126 0.000 1.110 249 C CA -0.889 58.059 59.018 -0.117 0.000 1.485 249 C CB 0.108 27.792 27.740 -0.094 0.000 1.949 249 C HN 0.375 nan 8.230 nan 0.000 0.419 250 Q N 1.681 121.415 119.800 -0.110 0.000 2.135 250 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 250 Q C 2.199 178.094 176.000 -0.176 0.000 0.981 250 Q CA 1.858 57.596 55.803 -0.109 0.000 0.856 250 Q CB -0.265 28.433 28.738 -0.067 0.000 0.902 250 Q HN 1.053 nan 8.270 nan 0.000 0.425 251 G N -1.321 107.372 108.800 -0.178 0.000 2.848 251 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.208 251 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.208 251 G C 0.548 175.159 174.900 -0.482 0.000 1.152 251 G CA 0.446 45.390 45.100 -0.259 0.000 0.789 251 G HN 0.542 nan 8.290 nan 0.000 0.531 252 C N 1.179 120.253 119.300 -0.377 0.000 2.415 252 C HA 0.543 5.003 4.460 -0.000 0.000 0.369 252 C C 1.086 175.869 174.990 -0.346 0.000 1.279 252 C CA -0.853 57.993 59.018 -0.287 0.000 1.886 252 C CB -0.222 27.450 27.740 -0.114 0.000 2.468 252 C HN 0.515 nan 8.230 nan 0.000 0.553 253 H N 3.478 122.562 119.070 0.022 0.000 2.755 253 H HA 0.320 4.876 4.556 -0.000 0.000 0.273 253 H C 1.051 176.397 175.328 0.031 0.000 1.055 253 H CA 0.920 56.981 56.048 0.022 0.000 1.191 253 H CB 0.767 30.539 29.762 0.017 0.000 1.536 253 H HN 0.943 nan 8.280 nan 0.000 0.529 254 G N 0.086 108.966 108.800 0.133 0.000 2.393 254 G HA2 0.295 4.255 3.960 -0.000 0.000 0.264 254 G HA3 0.295 4.255 3.960 -0.000 0.000 0.264 254 G C -2.097 172.942 174.900 0.231 0.000 1.221 254 G CA -0.631 44.557 45.100 0.147 0.000 0.912 254 G HN 0.083 nan 8.290 nan 0.000 0.483 255 F N -0.238 119.735 119.950 0.039 0.000 2.650 255 F HA 0.719 5.246 4.527 -0.000 0.000 0.310 255 F C -2.126 173.733 175.800 0.099 0.000 1.112 255 F CA -1.379 56.664 58.000 0.072 0.000 0.986 255 F CB 1.855 40.886 39.000 0.051 0.000 1.285 255 F HN 0.713 nan 8.300 nan 0.000 0.440 256 Y N 4.097 123.911 120.300 -0.810 0.000 2.341 256 Y HA 0.771 5.321 4.550 -0.000 0.000 0.338 256 Y C -0.596 174.587 175.900 -1.195 0.000 0.965 256 Y CA -0.741 56.887 58.100 -0.786 0.000 1.108 256 Y CB 1.882 40.049 38.460 -0.487 0.000 1.180 256 Y HN 0.844 nan 8.280 nan 0.000 0.458 257 G N 2.691 110.668 108.800 -1.371 0.000 2.591 257 G HA2 0.608 4.568 3.960 -0.000 0.000 0.306 257 G HA3 0.608 4.568 3.960 -0.000 0.000 0.306 257 G C -0.837 173.645 174.900 -0.697 0.000 1.334 257 G CA -0.290 44.373 45.100 -0.728 0.000 0.981 257 G HN 0.968 nan 8.290 nan 0.000 0.491 258 A N 1.394 124.047 122.820 -0.279 0.000 2.068 258 A HA 0.412 4.731 4.320 -0.000 0.000 0.206 258 A C 2.369 179.940 177.584 -0.022 0.000 1.822 258 A CA 1.446 53.385 52.037 -0.164 0.000 0.899 258 A CB -0.670 18.337 19.000 0.012 0.000 1.251 258 A HN 1.068 nan 8.150 nan 0.000 0.599 259 S N 0.985 116.729 115.700 0.074 0.000 2.370 259 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 259 S C 1.561 176.202 174.600 0.068 0.000 1.033 259 S CA 1.694 59.944 58.200 0.084 0.000 1.011 259 S CB -0.812 62.459 63.200 0.118 0.000 0.852 259 S HN 0.971 nan 8.310 nan 0.000 0.457 263 R N 1.641 122.155 120.500 0.023 0.000 2.060 263 R HA 0.025 4.365 4.340 -0.000 0.000 0.225 263 R C 2.661 178.982 176.300 0.035 0.000 1.155 263 R CA 2.023 58.145 56.100 0.037 0.000 0.930 263 R CB -0.720 29.613 30.300 0.054 0.000 0.829 263 R HN 0.260 nan 8.270 nan 0.000 0.433 264 L N 0.851 122.095 121.223 0.036 0.000 2.046 264 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 264 L C -0.096 176.790 176.870 0.025 0.000 1.077 264 L CA 1.748 56.608 54.840 0.032 0.000 0.747 264 L CB -2.444 39.635 42.059 0.033 0.000 0.896 264 L HN 0.302 nan 8.230 nan 0.000 0.432 265 P HA -0.135 nan 4.420 nan 0.000 0.214 265 P C 2.096 179.407 177.300 0.019 0.000 1.163 265 P CA 2.060 65.171 63.100 0.018 0.000 0.883 265 P CB -0.180 31.529 31.700 0.015 0.000 0.788 266 A N -0.134 122.698 122.820 0.020 0.000 1.892 266 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 266 A C 2.328 179.927 177.584 0.025 0.000 1.188 266 A CA 2.173 54.222 52.037 0.022 0.000 0.631 266 A CB -1.542 17.471 19.000 0.021 0.000 0.822 266 A HN 0.175 nan 8.150 nan 0.000 0.447 267 E N -0.742 119.475 120.200 0.027 0.000 2.049 267 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 267 E C 2.182 178.798 176.600 0.026 0.000 1.007 267 E CA 1.775 58.192 56.400 0.028 0.000 0.809 267 E CB -0.044 29.674 29.700 0.030 0.000 0.749 267 E HN 0.608 nan 8.360 nan 0.000 0.450 268 E N -0.684 119.530 120.200 0.024 0.000 2.152 268 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 268 E C 1.845 178.458 176.600 0.022 0.000 0.983 268 E CA 0.687 57.099 56.400 0.021 0.000 0.818 268 E CB -0.261 29.450 29.700 0.017 0.000 0.758 268 E HN 0.522 nan 8.360 nan 0.000 0.467 269 A N 0.745 123.579 122.820 0.023 0.000 1.898 269 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 269 A C 2.300 179.906 177.584 0.035 0.000 1.181 269 A CA 1.293 53.345 52.037 0.025 0.000 0.620 269 A CB -0.523 18.491 19.000 0.023 0.000 0.819 269 A HN 0.405 nan 8.150 nan 0.000 0.442 270 I N -0.982 119.610 120.570 0.038 0.000 2.226 270 I HA -0.243 3.926 4.170 -0.000 0.000 0.245 270 I C 2.727 178.875 176.117 0.052 0.000 1.100 270 I CA 1.601 62.930 61.300 0.048 0.000 1.374 270 I CB -0.394 37.629 38.000 0.039 0.000 1.057 270 I HN 0.397 nan 8.210 nan 0.000 0.413 271 R N 1.056 121.580 120.500 0.041 0.000 2.082 271 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 271 R C 2.465 178.790 176.300 0.042 0.000 1.136 271 R CA 2.290 58.413 56.100 0.039 0.000 0.935 271 R CB -0.194 30.123 30.300 0.029 0.000 0.842 271 R HN 0.223 nan 8.270 nan 0.000 0.430 272 S N 0.576 116.295 115.700 0.033 0.000 2.383 272 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 272 S C 1.773 176.391 174.600 0.030 0.000 1.030 272 S CA 1.541 59.755 58.200 0.024 0.000 1.002 272 S CB -0.308 62.900 63.200 0.013 0.000 0.829 272 S HN 0.358 nan 8.310 nan 0.000 0.467 273 Q N 1.346 121.177 119.800 0.053 0.000 2.079 273 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 273 Q C 2.086 178.194 176.000 0.180 0.000 0.974 273 Q CA 1.972 57.826 55.803 0.086 0.000 0.840 273 Q CB -0.992 27.823 28.738 0.129 0.000 0.898 273 Q HN 0.489 nan 8.270 nan 0.000 0.430 274 T N 0.866 115.518 114.554 0.163 0.000 2.684 274 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 274 T C 1.710 176.501 174.700 0.153 0.000 1.036 274 T CA 1.451 63.657 62.100 0.176 0.000 1.148 274 T CB -0.299 68.626 68.868 0.095 0.000 0.863 274 T HN 0.223 nan 8.240 nan 0.000 0.436 275 L N 0.682 121.958 121.223 0.087 0.000 2.046 275 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 275 L C 3.037 179.931 176.870 0.041 0.000 1.077 275 L CA 1.159 56.033 54.840 0.056 0.000 0.747 275 L CB -0.653 41.425 42.059 0.031 0.000 0.896 275 L HN 0.247 nan 8.230 nan 0.000 0.432 276 A N -0.345 122.478 122.820 0.005 0.000 1.933 276 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 276 A C 2.033 179.552 177.584 -0.108 0.000 1.175 276 A CA 1.506 53.493 52.037 -0.083 0.000 0.628 276 A CB -0.720 18.179 19.000 -0.169 0.000 0.814 276 A HN 0.294 nan 8.150 nan 0.000 0.444 277 F N 0.141 120.093 119.950 0.003 0.000 2.146 277 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 277 F C 2.290 178.091 175.800 0.003 0.000 1.096 277 F CA 1.530 59.531 58.000 0.003 0.000 1.275 277 F CB -0.009 38.993 39.000 0.003 0.000 1.008 277 F HN 0.024 nan 8.300 nan 0.000 0.480 278 K N -0.072 120.441 120.400 0.187 0.000 2.283 278 K HA 0.043 4.363 4.320 -0.000 0.000 0.202 278 K C 1.905 178.544 176.600 0.065 0.000 1.048 278 K CA 0.961 57.312 56.287 0.106 0.000 0.948 278 K CB -0.551 31.995 32.500 0.077 0.000 0.742 278 K HN 0.228 nan 8.250 nan 0.000 0.458 279 A N 1.436 124.283 122.820 0.045 0.000 2.238 279 A HA 0.106 4.426 4.320 -0.000 0.000 0.210 279 A C 1.111 178.703 177.584 0.013 0.000 1.179 279 A CA -0.311 51.737 52.037 0.019 0.000 0.827 279 A CB -0.481 18.520 19.000 0.001 0.000 0.856 279 A HN 0.368 nan 8.150 nan 0.000 0.488 280 I N -1.471 119.113 120.570 0.023 0.000 2.692 280 I HA 0.411 4.581 4.170 -0.000 0.000 0.284 280 I C -0.460 175.672 176.117 0.025 0.000 1.159 280 I CA -0.301 61.010 61.300 0.018 0.000 1.423 280 I CB 0.475 38.493 38.000 0.031 0.000 1.380 280 I HN -0.003 nan 8.210 nan 0.000 0.580 281 R N 4.744 125.254 120.500 0.015 0.000 2.744 281 R HA 0.454 4.794 4.340 -0.000 0.000 0.279 281 R C -0.734 175.574 176.300 0.014 0.000 0.977 281 R CA -1.098 55.011 56.100 0.015 0.000 0.906 281 R CB 1.730 32.036 30.300 0.010 0.000 1.197 281 R HN 0.755 nan 8.270 nan 0.000 0.463 282 R N 1.354 121.863 120.500 0.014 0.000 2.643 282 R HA 0.011 4.351 4.340 -0.000 0.000 0.270 282 R C 0.223 176.528 176.300 0.008 0.000 1.061 282 R CA 0.188 56.296 56.100 0.012 0.000 1.107 282 R CB 0.782 31.090 30.300 0.012 0.000 0.999 282 R HN 0.554 nan 8.270 nan 0.000 0.460 283 Q N 0.000 119.804 119.800 0.007 0.000 2.315 283 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 283 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 283 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 283 Q HN 0.000 nan 8.270 nan 0.000 0.481