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 1h7l_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKVSVIMTSY NKSDYVAKSI SSILSQTFSD FELFIMDDNS NEETLNVIRP DATA SEQUENCE FLNDNRVRFY QSDISGVKER TEKTRYAALI NQAIEMAEGE YITYATDDNI DATA SEQUENCE YMPDRLLKMV RELDTHPEKA VIYSASKTYH LNXXXDIVKE TVRPAAQVTW DATA SEQUENCE NAPcAIDHCS VMHRYSVLEK VKEKFGSYWD ESPAFYRIGD ARFFWRVNHF DATA SEQUENCE YPFYPLDEEL DLNYITXXXX XXXXXXXXXN EFVRNLPPQR NcRELRESLK DATA SEQUENCE KLGMG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.320 177.300 0.033 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.718 31.700 0.030 0.000 0.726 3 K N 0.349 120.791 120.400 0.070 0.000 2.044 3 K HA 0.027 4.343 4.320 -0.007 0.000 0.210 3 K C 0.469 177.093 176.600 0.040 0.000 1.049 3 K CA 1.776 58.087 56.287 0.041 0.000 0.927 3 K CB -0.332 32.294 32.500 0.211 0.000 0.713 3 K HN 0.358 nan 8.250 nan 0.000 0.443 4 V N 0.526 120.565 119.914 0.208 0.000 2.555 4 V HA 0.341 4.457 4.120 -0.007 0.000 0.302 4 V C -0.795 175.434 176.094 0.224 0.000 1.038 4 V CA -0.882 61.547 62.300 0.215 0.000 0.887 4 V CB 1.969 33.953 31.823 0.268 0.000 0.991 4 V HN 0.083 nan 8.190 nan 0.000 0.434 5 S N 3.131 118.933 115.700 0.171 0.000 2.474 5 S HA 0.552 5.018 4.470 -0.007 0.000 0.321 5 S C -0.401 174.281 174.600 0.137 0.000 1.080 5 S CA -0.474 57.854 58.200 0.215 0.000 1.106 5 S CB 1.493 64.860 63.200 0.278 0.000 0.984 5 S HN 0.453 nan 8.310 nan 0.000 0.464 6 V N 5.302 125.313 119.914 0.161 0.000 2.383 6 V HA 0.423 4.539 4.120 -0.007 0.000 0.275 6 V C -0.204 175.995 176.094 0.175 0.000 1.036 6 V CA -0.442 61.907 62.300 0.083 0.000 0.889 6 V CB 0.842 32.647 31.823 -0.030 0.000 0.985 6 V HN 0.776 nan 8.190 nan 0.000 0.459 7 I N 6.210 126.841 120.570 0.102 0.000 2.354 7 I HA 0.462 4.628 4.170 -0.007 0.000 0.286 7 I C -0.129 176.069 176.117 0.135 0.000 1.007 7 I CA -0.026 61.361 61.300 0.146 0.000 1.167 7 I CB 1.210 39.231 38.000 0.034 0.000 1.320 7 I HN 0.558 nan 8.210 nan 0.000 0.458 8 M N 6.854 126.525 119.600 0.118 0.000 2.364 8 M HA 0.510 4.986 4.480 -0.007 0.000 0.334 8 M C -0.621 175.713 176.300 0.056 0.000 1.107 8 M CA -0.266 55.071 55.300 0.062 0.000 0.988 8 M CB 1.975 34.580 32.600 0.009 0.000 1.673 8 M HN 0.616 nan 8.290 nan 0.000 0.441 9 T N 0.872 115.435 114.554 0.014 0.000 2.859 9 T HA 0.617 4.963 4.350 -0.007 0.000 0.281 9 T C -0.531 174.187 174.700 0.031 0.000 1.005 9 T CA -0.779 61.331 62.100 0.017 0.000 1.025 9 T CB 1.633 70.497 68.868 -0.007 0.000 0.977 9 T HN 0.640 nan 8.240 nan 0.000 0.458 10 S N 1.773 117.521 115.700 0.081 0.000 2.557 10 S HA 0.618 5.084 4.470 -0.007 0.000 0.291 10 S C -2.000 172.726 174.600 0.210 0.000 1.116 10 S CA -0.726 57.544 58.200 0.117 0.000 0.992 10 S CB 1.084 64.367 63.200 0.138 0.000 1.028 10 S HN 0.842 nan 8.310 nan 0.000 0.484 11 Y N 4.831 125.143 120.300 0.019 0.000 2.278 11 Y HA 0.338 4.884 4.550 -0.006 0.000 0.328 11 Y C -0.229 175.677 175.900 0.010 0.000 1.166 11 Y CA -0.720 57.391 58.100 0.019 0.000 1.211 11 Y CB 0.327 38.791 38.460 0.007 0.000 1.167 11 Y HN 0.874 nan 8.280 nan 0.000 0.434 12 N N 3.708 122.225 118.700 -0.304 0.000 2.740 12 N HA -0.220 4.516 4.740 -0.007 0.000 0.248 12 N C -0.900 174.514 175.510 -0.159 0.000 1.062 12 N CA 1.141 53.980 53.050 -0.352 0.000 0.704 12 N CB -0.626 37.414 38.487 -0.743 0.000 0.968 12 N HN 0.738 nan 8.380 nan 0.000 0.547 13 K N -0.286 120.093 120.400 -0.035 0.000 2.961 13 K HA 0.202 4.518 4.320 -0.007 0.000 0.187 13 K C 1.105 177.789 176.600 0.139 0.000 1.110 13 K CA 0.087 56.421 56.287 0.078 0.000 0.968 13 K CB 0.386 32.918 32.500 0.053 0.000 1.287 13 K HN 0.275 nan 8.250 nan 0.000 0.578 14 S N -0.219 115.525 115.700 0.073 0.000 2.419 14 S HA -0.162 4.304 4.470 -0.007 0.000 0.235 14 S C 1.156 175.775 174.600 0.033 0.000 1.019 14 S CA 1.171 59.401 58.200 0.050 0.000 0.982 14 S CB -0.017 63.192 63.200 0.016 0.000 0.789 14 S HN 0.311 nan 8.310 nan 0.000 0.490 15 D N -0.166 120.244 120.400 0.017 0.000 2.355 15 D HA 0.126 4.762 4.640 -0.007 0.000 0.218 15 D C 0.544 176.629 176.300 -0.358 0.000 1.004 15 D CA 0.655 54.540 54.000 -0.191 0.000 0.880 15 D CB 0.033 40.635 40.800 -0.330 0.000 0.911 15 D HN 0.608 nan 8.370 nan 0.000 0.528 16 Y N -1.157 119.142 120.300 -0.003 0.000 2.512 16 Y HA 0.109 4.656 4.550 -0.004 0.000 0.268 16 Y C 1.964 177.862 175.900 -0.005 0.000 1.102 16 Y CA -0.204 57.898 58.100 0.003 0.000 1.261 16 Y CB -0.114 38.352 38.460 0.011 0.000 1.250 16 Y HN -0.222 nan 8.280 nan 0.000 0.506 17 V N 0.607 120.610 119.914 0.149 0.000 2.407 17 V HA -0.276 3.840 4.120 -0.007 0.000 0.248 17 V C 2.244 178.319 176.094 -0.032 0.000 1.055 17 V CA 2.199 64.532 62.300 0.056 0.000 1.049 17 V CB -0.593 31.264 31.823 0.057 0.000 0.662 17 V HN 0.402 nan 8.190 nan 0.000 0.455 18 A N -0.180 122.656 122.820 0.028 0.000 1.933 18 A HA -0.237 4.079 4.320 -0.007 0.000 0.218 18 A C 2.189 179.747 177.584 -0.042 0.000 1.175 18 A CA 2.137 54.196 52.037 0.037 0.000 0.628 18 A CB -0.576 18.587 19.000 0.272 0.000 0.814 18 A HN 0.595 nan 8.150 nan 0.000 0.444 19 K N 0.191 120.599 120.400 0.013 0.000 2.097 19 K HA -0.045 4.271 4.320 -0.007 0.000 0.205 19 K C 2.144 178.737 176.600 -0.012 0.000 1.050 19 K CA 1.851 58.154 56.287 0.027 0.000 0.938 19 K CB -0.361 32.175 32.500 0.060 0.000 0.718 19 K HN 0.343 nan 8.250 nan 0.000 0.442 20 S N 0.429 116.106 115.700 -0.038 0.000 2.343 20 S HA -0.068 4.398 4.470 -0.007 0.000 0.219 20 S C 1.874 176.346 174.600 -0.213 0.000 1.033 20 S CA 1.545 59.691 58.200 -0.090 0.000 1.014 20 S CB -0.345 62.813 63.200 -0.070 0.000 0.915 20 S HN 0.286 nan 8.310 nan 0.000 0.435 21 I N 1.143 121.512 120.570 -0.335 0.000 2.163 21 I HA -0.193 3.973 4.170 -0.007 0.000 0.243 21 I C 2.689 178.561 176.117 -0.407 0.000 1.085 21 I CA 1.264 62.267 61.300 -0.494 0.000 1.347 21 I CB -0.447 36.999 38.000 -0.923 0.000 1.044 21 I HN 0.303 nan 8.210 nan 0.000 0.408 22 S N 0.534 116.015 115.700 -0.365 0.000 2.383 22 S HA -0.223 4.243 4.470 -0.007 0.000 0.229 22 S C 2.280 176.885 174.600 0.008 0.000 1.030 22 S CA 1.981 60.153 58.200 -0.047 0.000 1.002 22 S CB -0.433 62.829 63.200 0.104 0.000 0.829 22 S HN 0.617 nan 8.310 nan 0.000 0.467 23 S N 0.902 116.590 115.700 -0.020 0.000 2.399 23 S HA -0.023 4.443 4.470 -0.007 0.000 0.231 23 S C 1.799 176.414 174.600 0.025 0.000 1.022 23 S CA 1.241 59.461 58.200 0.034 0.000 0.983 23 S CB -0.731 62.503 63.200 0.057 0.000 0.803 23 S HN 0.637 nan 8.310 nan 0.000 0.480 24 I N 1.199 121.707 120.570 -0.104 0.000 2.277 24 I HA -0.031 4.135 4.170 -0.007 0.000 0.243 24 I C 2.320 178.461 176.117 0.040 0.000 1.094 24 I CA 0.927 62.132 61.300 -0.158 0.000 1.393 24 I CB -0.368 37.408 38.000 -0.374 0.000 1.078 24 I HN 0.246 nan 8.210 nan 0.000 0.417 25 L N 0.555 121.853 121.223 0.125 0.000 2.265 25 L HA -0.147 4.189 4.340 -0.007 0.000 0.215 25 L C 2.300 179.316 176.870 0.243 0.000 1.117 25 L CA 1.317 56.326 54.840 0.281 0.000 0.782 25 L CB -0.639 41.548 42.059 0.213 0.000 0.914 25 L HN 0.367 nan 8.230 nan 0.000 0.441 26 S N -2.184 113.621 115.700 0.176 0.000 2.605 26 S HA 0.070 4.536 4.470 -0.007 0.000 0.217 26 S C 0.805 175.507 174.600 0.169 0.000 0.958 26 S CA -0.516 57.775 58.200 0.153 0.000 0.919 26 S CB -0.101 63.171 63.200 0.119 0.000 0.780 26 S HN 0.238 nan 8.310 nan 0.000 0.507 27 Q N 2.343 122.277 119.800 0.222 0.000 2.349 27 Q HA 0.053 4.389 4.340 -0.007 0.000 0.287 27 Q C 1.520 177.655 176.000 0.225 0.000 1.044 27 Q CA 0.927 56.869 55.803 0.232 0.000 0.918 27 Q CB 0.769 29.671 28.738 0.274 0.000 1.242 27 Q HN 0.642 nan 8.270 nan 0.000 0.405 28 T N -0.791 113.878 114.554 0.191 0.000 2.915 28 T HA -0.085 4.261 4.350 -0.007 0.000 0.269 28 T C 0.632 175.453 174.700 0.201 0.000 1.071 28 T CA 0.524 62.720 62.100 0.161 0.000 1.132 28 T CB -0.038 68.911 68.868 0.134 0.000 0.878 28 T HN 0.402 nan 8.240 nan 0.000 0.479 29 F N 3.118 123.149 119.950 0.135 0.000 2.391 29 F HA 0.495 5.018 4.527 -0.007 0.000 0.359 29 F C 1.136 177.094 175.800 0.262 0.000 1.122 29 F CA -0.998 57.094 58.000 0.154 0.000 1.120 29 F CB 1.304 40.388 39.000 0.141 0.000 1.142 29 F HN 0.107 nan 8.300 nan 0.000 0.483 30 S N 1.506 117.056 115.700 -0.249 0.000 2.524 30 S HA 0.047 4.513 4.470 -0.007 0.000 0.215 30 S C 0.406 174.756 174.600 -0.418 0.000 0.986 30 S CA -0.183 57.922 58.200 -0.158 0.000 0.911 30 S CB -0.262 62.820 63.200 -0.196 0.000 0.805 30 S HN 0.630 nan 8.310 nan 0.000 0.501 31 D N 1.962 122.022 120.400 -0.566 0.000 2.608 31 D HA 0.353 4.989 4.640 -0.007 0.000 0.224 31 D C -0.558 175.817 176.300 0.125 0.000 1.123 31 D CA -0.406 53.406 54.000 -0.314 0.000 1.030 31 D CB -0.824 39.759 40.800 -0.362 0.000 1.093 31 D HN 0.454 nan 8.370 nan 0.000 0.497 32 F N -0.615 119.366 119.950 0.052 0.000 2.662 32 F HA 0.553 5.076 4.527 -0.007 0.000 0.312 32 F C -0.917 174.889 175.800 0.010 0.000 1.113 32 F CA -1.391 56.665 58.000 0.092 0.000 0.951 32 F CB 0.771 39.872 39.000 0.168 0.000 1.344 32 F HN -0.021 nan 8.300 nan 0.000 0.462 33 E N 1.873 122.225 120.200 0.253 0.000 2.191 33 E HA 0.598 4.945 4.350 -0.007 0.000 0.274 33 E C -1.904 174.812 176.600 0.193 0.000 0.948 33 E CA -1.102 55.341 56.400 0.072 0.000 0.802 33 E CB 2.595 32.205 29.700 -0.150 0.000 1.137 33 E HN 0.762 nan 8.360 nan 0.000 0.397 34 L N 3.543 124.827 121.223 0.102 0.000 2.316 34 L HA 0.423 4.759 4.340 -0.007 0.000 0.280 34 L C -1.730 175.108 176.870 -0.053 0.000 1.006 34 L CA -0.559 54.333 54.840 0.087 0.000 0.836 34 L CB 0.390 42.563 42.059 0.190 0.000 1.221 34 L HN 0.541 nan 8.230 nan 0.000 0.418 35 F N 5.980 126.008 119.950 0.131 0.000 2.445 35 F HA 0.396 4.919 4.527 -0.007 0.000 0.359 35 F C 0.461 176.335 175.800 0.123 0.000 1.101 35 F CA -0.047 58.041 58.000 0.147 0.000 1.177 35 F CB 0.597 39.651 39.000 0.090 0.000 1.110 35 F HN 0.295 nan 8.300 nan 0.000 0.522 36 I N 5.749 126.510 120.570 0.318 0.000 2.330 36 I HA 0.222 4.388 4.170 -0.007 0.000 0.286 36 I C -0.571 175.661 176.117 0.192 0.000 1.025 36 I CA -0.430 61.025 61.300 0.259 0.000 1.197 36 I CB 0.670 38.870 38.000 0.334 0.000 1.358 36 I HN 0.363 nan 8.210 nan 0.000 0.467 37 M N 5.043 124.721 119.600 0.129 0.000 2.152 37 M HA 0.277 4.753 4.480 -0.007 0.000 0.354 37 M C -0.557 175.758 176.300 0.024 0.000 1.173 37 M CA -0.440 54.885 55.300 0.042 0.000 1.110 37 M CB 0.156 32.764 32.600 0.014 0.000 1.366 37 M HN 0.385 nan 8.290 nan 0.000 0.415 38 D N 1.394 121.774 120.400 -0.033 0.000 2.225 38 D HA 0.119 4.755 4.640 -0.007 0.000 0.248 38 D C -0.221 176.111 176.300 0.053 0.000 1.096 38 D CA -0.053 53.990 54.000 0.072 0.000 0.863 38 D CB 1.157 42.067 40.800 0.184 0.000 1.156 38 D HN 0.373 nan 8.370 nan 0.000 0.450 39 D N 2.758 123.226 120.400 0.114 0.000 3.060 39 D HA 0.082 4.718 4.640 -0.007 0.000 0.245 39 D C -0.475 175.893 176.300 0.113 0.000 1.274 39 D CA -0.184 53.846 54.000 0.050 0.000 0.864 39 D CB -0.847 39.910 40.800 -0.072 0.000 1.073 39 D HN 0.416 nan 8.370 nan 0.000 0.473 40 N N 0.151 118.936 118.700 0.141 0.000 2.726 40 N HA -0.198 4.538 4.740 -0.007 0.000 0.253 40 N C -0.876 174.780 175.510 0.242 0.000 1.059 40 N CA 0.365 53.512 53.050 0.162 0.000 0.701 40 N CB -1.182 37.373 38.487 0.112 0.000 0.899 40 N HN 0.027 nan 8.380 nan 0.000 0.548 41 S N 0.433 116.278 115.700 0.243 0.000 2.608 41 S HA 0.270 4.736 4.470 -0.007 0.000 0.261 41 S C 0.850 175.501 174.600 0.086 0.000 1.314 41 S CA -0.327 57.969 58.200 0.159 0.000 0.992 41 S CB 0.466 63.728 63.200 0.104 0.000 0.935 41 S HN 0.700 nan 8.310 nan 0.000 0.564 42 N N 0.808 119.512 118.700 0.007 0.000 2.326 42 N HA -0.001 4.735 4.740 -0.007 0.000 0.239 42 N C 0.787 176.312 175.510 0.025 0.000 1.301 42 N CA -0.214 52.842 53.050 0.010 0.000 0.909 42 N CB 0.101 38.572 38.487 -0.027 0.000 1.156 42 N HN 0.789 nan 8.380 nan 0.000 0.462 43 E N -0.452 119.760 120.200 0.021 0.000 2.058 43 E HA -0.347 3.999 4.350 -0.007 0.000 0.194 43 E C 1.379 177.986 176.600 0.012 0.000 0.997 43 E CA 1.387 57.799 56.400 0.020 0.000 0.801 43 E CB -0.098 29.610 29.700 0.013 0.000 0.746 43 E HN 0.788 nan 8.360 nan 0.000 0.450 44 E N -0.619 119.583 120.200 0.004 0.000 2.085 44 E HA -0.195 4.151 4.350 -0.007 0.000 0.194 44 E C 1.891 178.498 176.600 0.010 0.000 0.994 44 E CA 1.973 58.373 56.400 0.001 0.000 0.801 44 E CB -0.017 29.678 29.700 -0.007 0.000 0.743 44 E HN 0.224 nan 8.360 nan 0.000 0.453 45 T N 1.123 115.686 114.554 0.015 0.000 2.737 45 T HA -0.074 4.272 4.350 -0.007 0.000 0.265 45 T C 1.856 176.589 174.700 0.055 0.000 1.038 45 T CA 1.052 63.172 62.100 0.034 0.000 1.144 45 T CB -0.174 68.708 68.868 0.023 0.000 0.866 45 T HN 0.152 nan 8.240 nan 0.000 0.434 46 L N 1.325 122.582 121.223 0.057 0.000 2.079 46 L HA -0.135 4.201 4.340 -0.007 0.000 0.210 46 L C 2.538 179.411 176.870 0.005 0.000 1.081 46 L CA 1.113 55.984 54.840 0.052 0.000 0.752 46 L CB -0.617 41.481 42.059 0.064 0.000 0.896 46 L HN 0.313 nan 8.230 nan 0.000 0.433 47 N N -0.402 118.301 118.700 0.005 0.000 2.270 47 N HA -0.102 4.634 4.740 -0.007 0.000 0.181 47 N C 1.845 177.351 175.510 -0.008 0.000 1.016 47 N CA 0.986 54.027 53.050 -0.015 0.000 0.870 47 N CB 0.109 38.586 38.487 -0.016 0.000 0.979 47 N HN 0.150 nan 8.380 nan 0.000 0.431 48 V N 1.551 121.481 119.914 0.028 0.000 2.515 48 V HA -0.112 4.004 4.120 -0.007 0.000 0.250 48 V C 2.142 178.334 176.094 0.164 0.000 1.058 48 V CA 1.045 63.389 62.300 0.074 0.000 1.064 48 V CB -0.194 31.680 31.823 0.086 0.000 0.675 48 V HN 0.206 nan 8.190 nan 0.000 0.461 49 I N -0.742 119.905 120.570 0.128 0.000 2.480 49 I HA -0.128 4.038 4.170 -0.007 0.000 0.251 49 I C 2.601 178.768 176.117 0.084 0.000 1.124 49 I CA 0.856 62.268 61.300 0.187 0.000 1.444 49 I CB -0.352 37.695 38.000 0.078 0.000 1.098 49 I HN 0.188 nan 8.210 nan 0.000 0.428 50 R N 1.455 121.914 120.500 -0.068 0.000 2.162 50 R HA -0.234 4.102 4.340 -0.007 0.000 0.245 50 R C -0.604 175.603 176.300 -0.154 0.000 1.129 50 R CA 2.660 58.668 56.100 -0.153 0.000 0.940 50 R CB -1.453 28.770 30.300 -0.129 0.000 0.875 50 R HN 0.212 nan 8.270 nan 0.000 0.437 51 P HA -0.130 nan 4.420 nan 0.000 0.219 51 P C 0.670 177.781 177.300 -0.314 0.000 1.146 51 P CA 1.316 64.239 63.100 -0.295 0.000 0.808 51 P CB -0.120 31.314 31.700 -0.443 0.000 0.779 52 F N -0.884 119.021 119.950 -0.075 0.000 2.502 52 F HA 0.002 4.525 4.527 -0.007 0.000 0.298 52 F C 2.074 177.836 175.800 -0.062 0.000 1.111 52 F CA 0.728 58.697 58.000 -0.050 0.000 1.445 52 F CB -1.068 37.916 39.000 -0.028 0.000 1.081 52 F HN -0.178 nan 8.300 nan 0.000 0.558 53 L N -0.269 120.969 121.223 0.024 0.000 2.456 53 L HA -0.150 4.186 4.340 -0.007 0.000 0.224 53 L C 1.579 178.432 176.870 -0.027 0.000 1.148 53 L CA 0.664 55.485 54.840 -0.032 0.000 0.825 53 L CB -0.664 41.302 42.059 -0.156 0.000 0.937 53 L HN 0.191 nan 8.230 nan 0.000 0.450 54 N N -0.242 118.435 118.700 -0.037 0.000 2.515 54 N HA -0.079 4.657 4.740 -0.007 0.000 0.185 54 N C 0.504 176.003 175.510 -0.018 0.000 1.109 54 N CA 0.466 53.492 53.050 -0.041 0.000 0.903 54 N CB 0.026 38.473 38.487 -0.065 0.000 0.969 54 N HN 0.337 nan 8.380 nan 0.000 0.450 55 D N 1.245 121.654 120.400 0.016 0.000 2.312 55 D HA 0.018 4.654 4.640 -0.007 0.000 0.252 55 D C 0.688 176.983 176.300 -0.009 0.000 1.150 55 D CA -0.362 53.648 54.000 0.018 0.000 0.870 55 D CB 0.775 41.621 40.800 0.076 0.000 1.153 55 D HN 0.155 nan 8.370 nan 0.000 0.457 56 N N 3.165 121.842 118.700 -0.038 0.000 2.512 56 N HA -0.123 4.613 4.740 -0.007 0.000 0.183 56 N C 1.131 176.596 175.510 -0.075 0.000 1.073 56 N CA 0.719 53.737 53.050 -0.053 0.000 0.911 56 N CB -0.052 38.399 38.487 -0.060 0.000 0.964 56 N HN 0.314 nan 8.380 nan 0.000 0.447 57 R N -0.084 120.360 120.500 -0.093 0.000 2.275 57 R HA 0.194 4.530 4.340 -0.007 0.000 0.199 57 R C -0.246 176.018 176.300 -0.060 0.000 0.989 57 R CA 0.038 56.061 56.100 -0.128 0.000 1.016 57 R CB 0.273 30.418 30.300 -0.259 0.000 0.918 57 R HN 0.088 nan 8.270 nan 0.000 0.473 58 V N 1.982 121.889 119.914 -0.011 0.000 2.530 58 V HA 0.168 4.284 4.120 -0.007 0.000 0.282 58 V C 0.324 176.413 176.094 -0.009 0.000 1.048 58 V CA -0.202 62.111 62.300 0.022 0.000 0.997 58 V CB 1.295 33.166 31.823 0.081 0.000 0.987 58 V HN 0.203 nan 8.190 nan 0.000 0.477 59 R N 4.349 124.834 120.500 -0.025 0.000 2.358 59 R HA 0.384 4.720 4.340 -0.007 0.000 0.309 59 R C -1.175 175.225 176.300 0.166 0.000 1.026 59 R CA -0.404 55.704 56.100 0.013 0.000 0.909 59 R CB 1.464 31.705 30.300 -0.098 0.000 1.153 59 R HN 0.617 nan 8.270 nan 0.000 0.515 60 F N 3.391 123.256 119.950 -0.142 0.000 2.408 60 F HA 0.419 4.942 4.527 -0.006 0.000 0.344 60 F C -1.102 174.461 175.800 -0.395 0.000 1.112 60 F CA -0.639 57.300 58.000 -0.101 0.000 1.096 60 F CB 0.617 39.570 39.000 -0.079 0.000 1.129 60 F HN 0.341 nan 8.300 nan 0.000 0.486 61 Y N 4.130 124.031 120.300 -0.665 0.000 2.457 61 Y HA 0.367 4.913 4.550 -0.006 0.000 0.343 61 Y C -0.622 174.823 175.900 -0.758 0.000 0.994 61 Y CA -0.874 56.916 58.100 -0.517 0.000 1.031 61 Y CB 1.885 40.241 38.460 -0.174 0.000 1.246 61 Y HN 0.540 nan 8.280 nan 0.000 0.449 62 Q N 2.509 122.066 119.800 -0.405 0.000 2.330 62 Q HA 0.533 4.869 4.340 -0.007 0.000 0.269 62 Q C -0.522 175.450 176.000 -0.047 0.000 1.022 62 Q CA -0.716 54.945 55.803 -0.236 0.000 0.796 62 Q CB 1.640 30.310 28.738 -0.112 0.000 1.271 62 Q HN 0.850 nan 8.270 nan 0.000 0.450 63 S N 1.923 117.611 115.700 -0.019 0.000 2.617 63 S HA 0.103 4.569 4.470 -0.007 0.000 0.259 63 S C 0.294 174.910 174.600 0.026 0.000 1.301 63 S CA 0.234 58.436 58.200 0.003 0.000 0.984 63 S CB 0.652 63.847 63.200 -0.008 0.000 0.954 63 S HN 0.774 nan 8.310 nan 0.000 0.572 64 D N -0.940 119.475 120.400 0.025 0.000 2.462 64 D HA 0.223 4.859 4.640 -0.007 0.000 0.221 64 D C 0.123 176.443 176.300 0.032 0.000 1.173 64 D CA -0.507 53.514 54.000 0.035 0.000 0.831 64 D CB -0.322 40.496 40.800 0.032 0.000 1.001 64 D HN 0.372 nan 8.370 nan 0.000 0.499 65 I N 1.191 121.775 120.570 0.023 0.000 2.752 65 I HA 0.164 4.330 4.170 -0.007 0.000 0.289 65 I C 0.374 176.513 176.117 0.036 0.000 1.197 65 I CA 0.503 61.813 61.300 0.017 0.000 1.432 65 I CB 0.451 38.443 38.000 -0.014 0.000 1.359 65 I HN 0.107 nan 8.210 nan 0.000 0.571 66 S N 3.642 119.365 115.700 0.039 0.000 2.562 66 S HA 0.696 5.162 4.470 -0.007 0.000 0.274 66 S C -0.413 174.220 174.600 0.054 0.000 1.160 66 S CA 0.253 58.486 58.200 0.054 0.000 0.933 66 S CB 1.341 64.573 63.200 0.053 0.000 1.100 66 S HN 1.342 nan 8.310 nan 0.000 0.468 67 G N 1.978 110.819 108.800 0.069 0.000 2.707 67 G HA2 -0.104 3.852 3.960 -0.007 0.000 0.686 67 G HA3 -0.104 3.852 3.960 -0.007 0.000 0.686 67 G C 0.499 175.448 174.900 0.082 0.000 1.315 67 G CA -0.265 44.877 45.100 0.069 0.000 0.832 67 G HN 1.429 nan 8.290 nan 0.000 0.573 68 V N 0.964 120.927 119.914 0.082 0.000 2.427 68 V HA -0.071 4.046 4.120 -0.007 0.000 0.248 68 V C 2.863 178.992 176.094 0.058 0.000 1.051 68 V CA 3.197 65.553 62.300 0.094 0.000 1.048 68 V CB -0.494 31.371 31.823 0.071 0.000 0.666 68 V HN 0.911 nan 8.190 nan 0.000 0.456 69 K N -0.164 120.258 120.400 0.037 0.000 2.009 69 K HA -0.243 4.073 4.320 -0.007 0.000 0.210 69 K C 2.077 178.696 176.600 0.033 0.000 1.049 69 K CA 2.337 58.638 56.287 0.022 0.000 0.929 69 K CB -0.296 32.214 32.500 0.016 0.000 0.714 69 K HN 0.613 nan 8.250 nan 0.000 0.440 70 E N -0.123 120.102 120.200 0.041 0.000 2.110 70 E HA -0.142 4.204 4.350 -0.007 0.000 0.193 70 E C 2.108 178.747 176.600 0.064 0.000 0.988 70 E CA 0.689 57.113 56.400 0.040 0.000 0.804 70 E CB 0.079 29.798 29.700 0.031 0.000 0.745 70 E HN 0.253 nan 8.360 nan 0.000 0.458 71 R N 0.208 120.767 120.500 0.099 0.000 2.235 71 R HA -0.044 4.292 4.340 -0.007 0.000 0.213 71 R C 1.944 178.417 176.300 0.287 0.000 1.059 71 R CA 1.439 57.648 56.100 0.181 0.000 0.997 71 R CB -0.072 30.368 30.300 0.233 0.000 0.884 71 R HN 0.249 nan 8.270 nan 0.000 0.462 72 T N -3.647 110.991 114.554 0.141 0.000 3.040 72 T HA 0.111 4.457 4.350 -0.007 0.000 0.266 72 T C 1.359 176.104 174.700 0.076 0.000 1.005 72 T CA -0.217 61.925 62.100 0.071 0.000 0.906 72 T CB 0.634 69.410 68.868 -0.154 0.000 1.082 72 T HN -0.030 nan 8.240 nan 0.000 0.531 73 E N 2.152 122.391 120.200 0.065 0.000 2.106 73 E HA 0.056 4.402 4.350 -0.007 0.000 0.192 73 E C 0.337 176.952 176.600 0.025 0.000 0.984 73 E CA 1.054 57.472 56.400 0.030 0.000 0.806 73 E CB 0.142 29.853 29.700 0.019 0.000 0.750 73 E HN 0.631 nan 8.360 nan 0.000 0.458 74 K N -1.388 119.027 120.400 0.025 0.000 2.466 74 K HA 0.378 4.694 4.320 -0.007 0.000 0.260 74 K C -1.027 175.466 176.600 -0.178 0.000 1.011 74 K CA -0.733 55.521 56.287 -0.054 0.000 0.871 74 K CB 1.667 34.116 32.500 -0.085 0.000 1.404 74 K HN -0.309 nan 8.250 nan 0.000 0.450 75 T N 2.883 117.192 114.554 -0.408 0.000 2.775 75 T HA 0.049 4.395 4.350 -0.007 0.000 0.281 75 T C 1.125 175.375 174.700 -0.750 0.000 0.908 75 T CA -0.166 61.358 62.100 -0.959 0.000 1.123 75 T CB 0.098 68.465 68.868 -0.834 0.000 0.879 75 T HN 0.337 nan 8.240 nan 0.000 0.547 76 R N 2.472 122.624 120.500 -0.580 0.000 2.083 76 R HA -0.142 4.194 4.340 -0.007 0.000 0.237 76 R C 2.092 178.229 176.300 -0.271 0.000 1.137 76 R CA 1.770 57.715 56.100 -0.259 0.000 0.951 76 R CB -0.812 29.451 30.300 -0.062 0.000 0.851 76 R HN 0.891 nan 8.270 nan 0.000 0.434 77 Y N -1.215 118.989 120.300 -0.160 0.000 2.352 77 Y HA 0.197 4.744 4.550 -0.006 0.000 0.292 77 Y C 2.158 177.919 175.900 -0.232 0.000 1.136 77 Y CA 0.379 58.379 58.100 -0.166 0.000 1.227 77 Y CB -0.830 37.547 38.460 -0.138 0.000 0.991 77 Y HN -0.029 nan 8.280 nan 0.000 0.545 78 A N 1.536 124.030 122.820 -0.543 0.000 1.897 78 A HA 0.044 4.360 4.320 -0.007 0.000 0.215 78 A C 2.517 179.966 177.584 -0.225 0.000 1.181 78 A CA 1.698 53.563 52.037 -0.287 0.000 0.620 78 A CB -1.338 17.556 19.000 -0.177 0.000 0.821 78 A HN 0.591 nan 8.150 nan 0.000 0.443 79 A N -0.105 122.584 122.820 -0.219 0.000 1.908 79 A HA -0.085 4.231 4.320 -0.007 0.000 0.218 79 A C 2.177 179.671 177.584 -0.151 0.000 1.181 79 A CA 1.588 53.537 52.037 -0.146 0.000 0.627 79 A CB -0.630 18.292 19.000 -0.129 0.000 0.818 79 A HN 0.477 nan 8.150 nan 0.000 0.445 80 L N -0.778 120.347 121.223 -0.163 0.000 2.056 80 L HA -0.154 4.182 4.340 -0.007 0.000 0.207 80 L C 2.506 179.247 176.870 -0.214 0.000 1.078 80 L CA 1.178 55.926 54.840 -0.154 0.000 0.749 80 L CB -0.515 41.483 42.059 -0.102 0.000 0.901 80 L HN 0.372 nan 8.230 nan 0.000 0.433 81 I N 0.007 120.402 120.570 -0.291 0.000 2.179 81 I HA -0.303 3.863 4.170 -0.007 0.000 0.242 81 I C 2.230 178.139 176.117 -0.346 0.000 1.088 81 I CA 1.140 62.190 61.300 -0.417 0.000 1.357 81 I CB -0.421 37.062 38.000 -0.860 0.000 1.051 81 I HN 0.336 nan 8.210 nan 0.000 0.409 82 N N 0.517 119.072 118.700 -0.242 0.000 2.149 82 N HA -0.252 4.484 4.740 -0.007 0.000 0.188 82 N C 1.769 177.230 175.510 -0.082 0.000 1.019 82 N CA 1.192 54.212 53.050 -0.049 0.000 0.857 82 N CB -0.364 38.154 38.487 0.052 0.000 0.997 82 N HN 0.456 nan 8.380 nan 0.000 0.426 83 Q N 0.270 119.977 119.800 -0.155 0.000 2.050 83 Q HA -0.052 4.285 4.340 -0.007 0.000 0.202 83 Q C 1.871 177.666 176.000 -0.340 0.000 0.980 83 Q CA 1.543 57.226 55.803 -0.199 0.000 0.840 83 Q CB -0.083 28.532 28.738 -0.204 0.000 0.898 83 Q HN 0.359 nan 8.270 nan 0.000 0.424 84 A N 0.943 123.493 122.820 -0.451 0.000 1.883 84 A HA -0.193 4.123 4.320 -0.007 0.000 0.217 84 A C 2.008 179.173 177.584 -0.698 0.000 1.186 84 A CA 1.392 52.952 52.037 -0.795 0.000 0.624 84 A CB -0.771 17.787 19.000 -0.737 0.000 0.822 84 A HN 0.481 nan 8.150 nan 0.000 0.444 85 I N -0.802 119.517 120.570 -0.419 0.000 2.335 85 I HA -0.270 3.896 4.170 -0.007 0.000 0.251 85 I C 2.466 178.466 176.117 -0.195 0.000 1.129 85 I CA 1.777 62.887 61.300 -0.316 0.000 1.402 85 I CB -0.216 37.530 38.000 -0.423 0.000 1.069 85 I HN 0.454 nan 8.210 nan 0.000 0.424 86 E N 0.253 120.364 120.200 -0.148 0.000 2.274 86 E HA -0.120 4.226 4.350 -0.007 0.000 0.194 86 E C 2.089 178.663 176.600 -0.044 0.000 0.996 86 E CA 0.769 57.156 56.400 -0.022 0.000 0.840 86 E CB 0.144 29.850 29.700 0.010 0.000 0.772 86 E HN 0.442 nan 8.360 nan 0.000 0.491 87 M N -0.120 119.388 119.600 -0.154 0.000 2.441 87 M HA 0.195 4.671 4.480 -0.007 0.000 0.244 87 M C 0.483 176.841 176.300 0.096 0.000 1.122 87 M CA -0.295 54.974 55.300 -0.051 0.000 1.041 87 M CB 0.690 33.223 32.600 -0.112 0.000 1.438 87 M HN -0.038 nan 8.290 nan 0.000 0.484 88 A N 1.098 123.923 122.820 0.009 0.000 2.425 88 A HA 0.118 4.434 4.320 -0.007 0.000 0.249 88 A C 0.750 178.405 177.584 0.119 0.000 1.084 88 A CA -0.039 52.114 52.037 0.193 0.000 0.781 88 A CB 0.327 19.401 19.000 0.122 0.000 1.019 88 A HN 0.461 nan 8.150 nan 0.000 0.490 89 E N 1.843 122.125 120.200 0.137 0.000 2.447 89 E HA 0.107 4.453 4.350 -0.007 0.000 0.204 89 E C 1.075 177.659 176.600 -0.028 0.000 0.977 89 E CA 0.253 56.661 56.400 0.012 0.000 0.950 89 E CB 0.452 30.171 29.700 0.032 0.000 0.975 89 E HN 0.800 nan 8.360 nan 0.000 0.496 90 G N 1.517 110.343 108.800 0.043 0.000 2.544 90 G HA2 -0.086 3.870 3.960 -0.007 0.000 0.242 90 G HA3 -0.086 3.870 3.960 -0.007 0.000 0.242 90 G C 0.446 175.334 174.900 -0.021 0.000 1.247 90 G CA -0.227 44.888 45.100 0.025 0.000 0.840 90 G HN 0.069 nan 8.290 nan 0.000 0.578 91 E N -0.022 120.120 120.200 -0.095 0.000 2.158 91 E HA -0.046 4.301 4.350 -0.007 0.000 0.191 91 E C -0.368 176.273 176.600 0.068 0.000 0.982 91 E CA 0.522 56.852 56.400 -0.116 0.000 0.823 91 E CB 0.051 29.541 29.700 -0.350 0.000 0.766 91 E HN 0.431 nan 8.360 nan 0.000 0.468 92 Y N 0.317 120.629 120.300 0.020 0.000 2.377 92 Y HA 0.364 4.910 4.550 -0.007 0.000 0.339 92 Y C 0.200 176.036 175.900 -0.107 0.000 1.011 92 Y CA -1.651 56.418 58.100 -0.052 0.000 1.093 92 Y CB 1.112 39.524 38.460 -0.081 0.000 1.201 92 Y HN -0.098 nan 8.280 nan 0.000 0.455 93 I N 2.031 122.527 120.570 -0.123 0.000 2.493 93 I HA 0.540 4.706 4.170 -0.007 0.000 0.298 93 I C 0.223 176.030 176.117 -0.516 0.000 0.998 93 I CA -0.497 60.597 61.300 -0.342 0.000 1.137 93 I CB 1.726 39.433 38.000 -0.488 0.000 1.310 93 I HN 0.568 nan 8.210 nan 0.000 0.445 94 T N 5.074 119.333 114.554 -0.491 0.000 2.853 94 T HA 0.651 4.997 4.350 -0.007 0.000 0.311 94 T C -1.523 172.896 174.700 -0.468 0.000 1.307 94 T CA -0.331 61.518 62.100 -0.419 0.000 1.019 94 T CB 1.012 69.812 68.868 -0.114 0.000 1.264 94 T HN 0.242 nan 8.240 nan 0.000 0.497 95 Y N 0.809 121.249 120.300 0.234 0.000 2.487 95 Y HA 0.830 5.376 4.550 -0.007 0.000 0.337 95 Y C 0.459 176.560 175.900 0.335 0.000 1.076 95 Y CA -0.793 57.469 58.100 0.270 0.000 1.115 95 Y CB 2.063 40.715 38.460 0.320 0.000 1.235 95 Y HN 0.883 nan 8.280 nan 0.000 0.468 96 A N 0.723 123.752 122.820 0.348 0.000 2.587 96 A HA 0.845 5.161 4.320 -0.007 0.000 0.293 96 A C -0.655 176.960 177.584 0.051 0.000 1.087 96 A CA -0.488 51.649 52.037 0.166 0.000 0.692 96 A CB 1.403 20.313 19.000 -0.150 0.000 1.291 96 A HN 0.771 nan 8.150 nan 0.000 0.407 97 T N -2.115 112.428 114.554 -0.018 0.000 2.888 97 T HA 0.558 4.904 4.350 -0.007 0.000 0.288 97 T C -0.039 174.622 174.700 -0.064 0.000 1.063 97 T CA 0.140 62.188 62.100 -0.087 0.000 1.010 97 T CB 1.496 70.257 68.868 -0.177 0.000 1.214 97 T HN 0.632 nan 8.240 nan 0.000 0.533 98 D N -0.250 120.117 120.400 -0.055 0.000 2.363 98 D HA 0.018 4.654 4.640 -0.007 0.000 0.226 98 D C 0.527 176.825 176.300 -0.004 0.000 1.020 98 D CA 0.328 54.314 54.000 -0.023 0.000 0.892 98 D CB -0.297 40.508 40.800 0.007 0.000 0.900 98 D HN 0.749 nan 8.370 nan 0.000 0.531 99 D N -1.365 119.010 120.400 -0.042 0.000 2.582 99 D HA 0.027 4.663 4.640 -0.007 0.000 0.246 99 D C -0.189 176.126 176.300 0.025 0.000 1.334 99 D CA -0.592 53.385 54.000 -0.038 0.000 0.805 99 D CB -0.678 39.954 40.800 -0.279 0.000 1.087 99 D HN 0.049 nan 8.370 nan 0.000 0.499 100 N N 0.958 119.678 118.700 0.033 0.000 2.362 100 N HA 0.393 5.129 4.740 -0.007 0.000 0.298 100 N C -1.116 174.454 175.510 0.099 0.000 1.048 100 N CA -0.448 52.648 53.050 0.076 0.000 0.858 100 N CB 1.702 40.243 38.487 0.089 0.000 1.218 100 N HN -0.039 nan 8.380 nan 0.000 0.488 101 I N 3.546 124.205 120.570 0.149 0.000 2.378 101 I HA 0.217 4.383 4.170 -0.007 0.000 0.291 101 I C -0.582 175.697 176.117 0.271 0.000 0.992 101 I CA -0.791 60.610 61.300 0.168 0.000 1.154 101 I CB 0.888 39.005 38.000 0.194 0.000 1.315 101 I HN 0.414 nan 8.210 nan 0.000 0.448 102 Y N 6.203 126.526 120.300 0.038 0.000 2.377 102 Y HA 0.240 4.786 4.550 -0.007 0.000 0.330 102 Y C 0.630 176.554 175.900 0.040 0.000 1.108 102 Y CA -0.914 57.202 58.100 0.027 0.000 1.308 102 Y CB 0.521 38.979 38.460 -0.004 0.000 1.216 102 Y HN 0.338 nan 8.280 nan 0.000 0.518 103 M N 6.026 125.708 119.600 0.137 0.000 2.245 103 M HA 0.087 4.563 4.480 -0.007 0.000 0.330 103 M C -1.186 175.172 176.300 0.097 0.000 1.098 103 M CA -1.968 53.391 55.300 0.099 0.000 1.172 103 M CB 0.158 32.789 32.600 0.051 0.000 1.467 103 M HN 0.312 nan 8.290 nan 0.000 0.454 104 P HA -0.137 nan 4.420 nan 0.000 0.217 104 P C 0.211 177.567 177.300 0.094 0.000 1.148 104 P CA 1.444 64.606 63.100 0.103 0.000 0.828 104 P CB 0.220 31.974 31.700 0.090 0.000 0.783 105 D N -2.002 118.436 120.400 0.063 0.000 2.424 105 D HA 0.070 4.706 4.640 -0.007 0.000 0.220 105 D C 1.736 178.041 176.300 0.008 0.000 1.150 105 D CA -0.091 53.941 54.000 0.053 0.000 0.831 105 D CB -0.103 40.721 40.800 0.040 0.000 0.981 105 D HN 0.124 nan 8.370 nan 0.000 0.500 106 R N 0.740 121.224 120.500 -0.027 0.000 2.082 106 R HA -0.100 4.236 4.340 -0.007 0.000 0.234 106 R C 2.024 178.238 176.300 -0.144 0.000 1.136 106 R CA 1.061 57.082 56.100 -0.131 0.000 0.935 106 R CB -0.201 29.923 30.300 -0.293 0.000 0.842 106 R HN 0.138 nan 8.270 nan 0.000 0.430 107 L N 0.688 121.856 121.223 -0.092 0.000 2.046 107 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 107 L C 2.571 179.330 176.870 -0.186 0.000 1.077 107 L CA 0.639 55.413 54.840 -0.110 0.000 0.747 107 L CB -0.530 41.559 42.059 0.050 0.000 0.896 107 L HN 0.306 nan 8.230 nan 0.000 0.432 108 L N 0.217 121.423 121.223 -0.027 0.000 2.012 108 L HA -0.228 4.108 4.340 -0.007 0.000 0.210 108 L C 2.496 179.318 176.870 -0.081 0.000 1.073 108 L CA 1.895 56.729 54.840 -0.009 0.000 0.748 108 L CB -0.530 41.608 42.059 0.131 0.000 0.891 108 L HN 0.093 nan 8.230 nan 0.000 0.431 109 K N -1.222 119.139 120.400 -0.065 0.000 2.057 109 K HA -0.125 4.191 4.320 -0.007 0.000 0.206 109 K C 2.063 178.596 176.600 -0.111 0.000 1.050 109 K CA 1.845 58.089 56.287 -0.071 0.000 0.935 109 K CB -0.227 32.237 32.500 -0.060 0.000 0.715 109 K HN 0.372 nan 8.250 nan 0.000 0.439 110 M N 0.329 119.837 119.600 -0.153 0.000 2.156 110 M HA -0.137 4.339 4.480 -0.007 0.000 0.264 110 M C 2.242 178.409 176.300 -0.221 0.000 1.067 110 M CA 1.158 56.347 55.300 -0.185 0.000 1.131 110 M CB -0.191 32.288 32.600 -0.201 0.000 1.368 110 M HN -0.072 nan 8.290 nan 0.000 0.416 111 V N 0.550 120.319 119.914 -0.242 0.000 2.287 111 V HA -0.298 3.818 4.120 -0.007 0.000 0.248 111 V C 2.342 178.384 176.094 -0.087 0.000 1.053 111 V CA 1.909 64.096 62.300 -0.187 0.000 1.027 111 V CB -0.707 30.825 31.823 -0.485 0.000 0.646 111 V HN 0.438 nan 8.190 nan 0.000 0.447 112 R N -0.455 119.989 120.500 -0.094 0.000 2.096 112 R HA -0.214 4.122 4.340 -0.007 0.000 0.235 112 R C 2.345 178.627 176.300 -0.030 0.000 1.127 112 R CA 1.693 57.771 56.100 -0.036 0.000 0.968 112 R CB -0.241 30.046 30.300 -0.022 0.000 0.861 112 R HN 0.539 nan 8.270 nan 0.000 0.440 113 E N 0.929 121.097 120.200 -0.052 0.000 2.047 113 E HA -0.128 4.218 4.350 -0.007 0.000 0.191 113 E C 1.802 178.391 176.600 -0.017 0.000 0.987 113 E CA 1.133 57.531 56.400 -0.004 0.000 0.799 113 E CB -0.096 29.563 29.700 -0.068 0.000 0.752 113 E HN 0.228 nan 8.360 nan 0.000 0.449 114 L N 0.426 121.557 121.223 -0.153 0.000 2.109 114 L HA -0.125 4.211 4.340 -0.007 0.000 0.207 114 L C 1.869 178.727 176.870 -0.021 0.000 1.086 114 L CA 1.084 55.797 54.840 -0.212 0.000 0.760 114 L CB -0.310 41.333 42.059 -0.694 0.000 0.910 114 L HN 0.128 nan 8.230 nan 0.000 0.437 115 D N -0.702 119.730 120.400 0.052 0.000 2.178 115 D HA -0.139 4.497 4.640 -0.007 0.000 0.201 115 D C 2.087 178.380 176.300 -0.012 0.000 0.980 115 D CA 1.312 55.363 54.000 0.086 0.000 0.842 115 D CB 0.055 40.904 40.800 0.082 0.000 0.948 115 D HN 0.176 nan 8.370 nan 0.000 0.472 116 T N -0.787 113.721 114.554 -0.075 0.000 3.051 116 T HA 0.004 4.350 4.350 -0.007 0.000 0.255 116 T C 0.363 174.797 174.700 -0.444 0.000 1.085 116 T CA 0.387 62.343 62.100 -0.239 0.000 1.109 116 T CB 0.247 68.951 68.868 -0.272 0.000 0.921 116 T HN 0.197 nan 8.240 nan 0.000 0.488 117 H N 0.886 119.904 119.070 -0.087 0.000 2.675 117 H HA 0.233 4.785 4.556 -0.007 0.000 0.258 117 H C -2.161 173.097 175.328 -0.117 0.000 1.271 117 H CA -1.916 54.059 56.048 -0.122 0.000 1.462 117 H CB 1.671 31.313 29.762 -0.200 0.000 1.467 117 H HN 0.092 nan 8.280 nan 0.000 0.501 118 P HA -0.169 nan 4.420 nan 0.000 0.222 118 P C 1.588 178.894 177.300 0.010 0.000 1.147 118 P CA 0.976 64.085 63.100 0.014 0.000 0.790 118 P CB 0.434 32.144 31.700 0.016 0.000 0.780 119 E N 0.724 120.920 120.200 -0.006 0.000 2.358 119 E HA -0.090 4.256 4.350 -0.007 0.000 0.195 119 E C 0.155 176.705 176.600 -0.084 0.000 1.010 119 E CA 0.743 57.135 56.400 -0.012 0.000 0.856 119 E CB -0.378 29.319 29.700 -0.005 0.000 0.795 119 E HN 0.238 nan 8.360 nan 0.000 0.504 120 K N 0.453 120.719 120.400 -0.224 0.000 2.201 120 K HA 0.452 4.768 4.320 -0.007 0.000 0.278 120 K C 0.215 176.738 176.600 -0.129 0.000 1.027 120 K CA 0.272 56.340 56.287 -0.366 0.000 0.909 120 K CB 1.695 33.791 32.500 -0.673 0.000 1.062 120 K HN 0.069 nan 8.250 nan 0.000 0.465 121 A N 2.926 125.720 122.820 -0.043 0.000 2.108 121 A HA 0.180 4.496 4.320 -0.007 0.000 0.206 121 A C 0.149 177.591 177.584 -0.238 0.000 1.212 121 A CA 0.238 52.186 52.037 -0.149 0.000 0.843 121 A CB 0.744 19.599 19.000 -0.241 0.000 0.902 121 A HN 0.380 nan 8.150 nan 0.000 0.477 122 V N 1.915 121.696 119.914 -0.222 0.000 2.577 122 V HA 0.517 4.633 4.120 -0.007 0.000 0.303 122 V C -0.648 175.323 176.094 -0.205 0.000 1.042 122 V CA -0.539 61.546 62.300 -0.359 0.000 0.872 122 V CB 1.416 32.733 31.823 -0.843 0.000 0.998 122 V HN 0.467 nan 8.190 nan 0.000 0.423 123 I N 2.609 123.084 120.570 -0.159 0.000 2.846 123 I HA 0.920 5.086 4.170 -0.007 0.000 0.307 123 I C -1.142 175.019 176.117 0.073 0.000 1.053 123 I CA -1.025 60.260 61.300 -0.025 0.000 1.050 123 I CB 2.395 40.341 38.000 -0.089 0.000 1.239 123 I HN 0.702 nan 8.210 nan 0.000 0.439 124 Y N 2.005 122.279 120.300 -0.044 0.000 2.534 124 Y HA 0.808 5.354 4.550 -0.007 0.000 0.345 124 Y C -0.580 175.311 175.900 -0.015 0.000 1.031 124 Y CA -0.960 57.137 58.100 -0.005 0.000 1.022 124 Y CB 1.108 39.605 38.460 0.062 0.000 1.292 124 Y HN 0.835 nan 8.280 nan 0.000 0.459 125 S N 2.514 118.179 115.700 -0.060 0.000 2.747 125 S HA 0.948 5.414 4.470 -0.007 0.000 0.300 125 S C -0.159 174.409 174.600 -0.052 0.000 1.121 125 S CA -0.408 57.706 58.200 -0.143 0.000 0.995 125 S CB 1.264 64.410 63.200 -0.090 0.000 1.113 125 S HN 1.380 nan 8.310 nan 0.000 0.547 126 A N 0.596 123.375 122.820 -0.068 0.000 2.304 126 A HA 0.710 5.026 4.320 -0.007 0.000 0.271 126 A C 0.217 177.806 177.584 0.009 0.000 1.091 126 A CA -0.481 51.549 52.037 -0.012 0.000 0.812 126 A CB 0.472 19.451 19.000 -0.036 0.000 1.056 126 A HN 1.021 nan 8.150 nan 0.000 0.489 127 S N -0.491 115.222 115.700 0.022 0.000 2.541 127 S HA 0.619 5.085 4.470 -0.007 0.000 0.280 127 S C -0.821 173.760 174.600 -0.032 0.000 1.112 127 S CA -0.701 57.506 58.200 0.011 0.000 0.925 127 S CB 1.183 64.414 63.200 0.052 0.000 1.067 127 S HN 0.809 nan 8.310 nan 0.000 0.479 128 K N 1.675 122.029 120.400 -0.077 0.000 2.316 128 K HA 0.708 5.024 4.320 -0.007 0.000 0.251 128 K C -1.434 175.030 176.600 -0.228 0.000 0.934 128 K CA -0.387 55.796 56.287 -0.174 0.000 0.802 128 K CB 1.895 34.250 32.500 -0.243 0.000 1.171 128 K HN 0.572 nan 8.250 nan 0.000 0.426 129 T N 2.804 117.193 114.554 -0.275 0.000 2.848 129 T HA 0.359 4.705 4.350 -0.007 0.000 0.285 129 T C -1.559 172.942 174.700 -0.331 0.000 0.995 129 T CA -0.442 61.505 62.100 -0.256 0.000 0.970 129 T CB 0.385 69.156 68.868 -0.161 0.000 0.976 129 T HN 0.330 nan 8.240 nan 0.000 0.441 130 Y N 2.073 122.276 120.300 -0.161 0.000 2.328 130 Y HA 0.407 4.954 4.550 -0.005 0.000 0.337 130 Y C 0.552 176.460 175.900 0.012 0.000 1.008 130 Y CA -0.725 57.358 58.100 -0.028 0.000 1.129 130 Y CB 0.738 39.163 38.460 -0.058 0.000 1.185 130 Y HN 0.651 nan 8.280 nan 0.000 0.476 131 H N 3.395 122.609 119.070 0.239 0.000 2.489 131 H HA 0.535 5.087 4.556 -0.007 0.000 0.322 131 H C -0.781 174.663 175.328 0.192 0.000 1.091 131 H CA -0.346 55.809 56.048 0.179 0.000 1.291 131 H CB 0.734 30.563 29.762 0.112 0.000 1.436 131 H HN 0.512 nan 8.280 nan 0.000 0.480 132 L N 2.817 124.198 121.223 0.263 0.000 2.334 132 L HA 0.520 4.856 4.340 -0.007 0.000 0.273 132 L C 0.091 177.048 176.870 0.145 0.000 1.013 132 L CA -0.559 54.394 54.840 0.188 0.000 0.816 132 L CB 1.765 43.917 42.059 0.155 0.000 1.278 132 L HN 0.785 nan 8.230 nan 0.000 0.431 138 I N 1.323 121.944 120.570 0.085 0.000 2.529 138 I HA 0.200 4.366 4.170 -0.007 0.000 0.284 138 I C 1.480 177.678 176.117 0.136 0.000 1.082 138 I CA -0.183 61.206 61.300 0.148 0.000 1.406 138 I CB 1.012 39.107 38.000 0.159 0.000 1.405 138 I HN 0.391 nan 8.210 nan 0.000 0.548 139 V N 1.745 121.756 119.914 0.161 0.000 3.431 139 V HA 0.382 4.498 4.120 -0.007 0.000 0.255 139 V C 0.424 176.565 176.094 0.078 0.000 1.403 139 V CA 0.116 62.478 62.300 0.103 0.000 1.101 139 V CB 0.098 31.973 31.823 0.085 0.000 0.891 139 V HN 0.697 nan 8.190 nan 0.000 0.446 140 K N 0.429 120.901 120.400 0.120 0.000 2.498 140 K HA 0.648 4.964 4.320 -0.007 0.000 0.254 140 K C -1.426 175.282 176.600 0.180 0.000 0.933 140 K CA -0.354 55.950 56.287 0.027 0.000 0.806 140 K CB 2.928 35.233 32.500 -0.325 0.000 1.301 140 K HN 0.355 nan 8.250 nan 0.000 0.432 141 E N 1.409 121.661 120.200 0.088 0.000 2.244 141 E HA 0.278 4.624 4.350 -0.007 0.000 0.260 141 E C -1.413 175.172 176.600 -0.025 0.000 0.884 141 E CA -0.554 55.851 56.400 0.009 0.000 0.777 141 E CB 2.348 32.037 29.700 -0.018 0.000 1.197 141 E HN 0.366 nan 8.360 nan 0.000 0.416 142 T N 1.716 116.249 114.554 -0.035 0.000 2.856 142 T HA 0.496 4.842 4.350 -0.007 0.000 0.283 142 T C -0.658 173.997 174.700 -0.075 0.000 1.008 142 T CA -0.530 61.559 62.100 -0.018 0.000 0.997 142 T CB 1.524 70.435 68.868 0.072 0.000 0.992 142 T HN 0.094 nan 8.240 nan 0.000 0.454 143 V N 3.437 123.323 119.914 -0.046 0.000 2.638 143 V HA 0.505 4.621 4.120 -0.007 0.000 0.306 143 V C -0.313 175.775 176.094 -0.011 0.000 1.052 143 V CA -0.964 61.308 62.300 -0.046 0.000 0.885 143 V CB 2.087 33.881 31.823 -0.048 0.000 0.999 143 V HN 0.720 nan 8.190 nan 0.000 0.424 144 R N 5.124 125.627 120.500 0.004 0.000 2.239 144 R HA 0.442 4.778 4.340 -0.007 0.000 0.332 144 R C -2.620 173.709 176.300 0.048 0.000 0.988 144 R CA -1.573 54.547 56.100 0.034 0.000 0.859 144 R CB 1.986 32.318 30.300 0.053 0.000 1.148 144 R HN 0.462 nan 8.270 nan 0.000 0.482 145 P HA 0.178 nan 4.420 nan 0.000 0.276 145 P C -1.020 176.328 177.300 0.080 0.000 1.252 145 P CA -0.558 62.563 63.100 0.035 0.000 0.802 145 P CB 1.128 32.840 31.700 0.021 0.000 1.035 146 A N 0.556 123.369 122.820 -0.011 0.000 2.842 146 A HA 0.576 4.892 4.320 -0.007 0.000 0.339 146 A C 0.642 178.152 177.584 -0.123 0.000 1.177 146 A CA -0.209 51.750 52.037 -0.129 0.000 0.797 146 A CB -0.284 18.384 19.000 -0.554 0.000 1.094 146 A HN 0.463 nan 8.150 nan 0.000 0.474 147 A N 1.253 124.071 122.820 -0.004 0.000 2.288 147 A HA 0.406 4.722 4.320 -0.007 0.000 0.216 147 A C 0.732 178.322 177.584 0.011 0.000 1.199 147 A CA 0.791 52.821 52.037 -0.011 0.000 0.891 147 A CB 0.136 19.138 19.000 0.004 0.000 0.923 147 A HN 0.852 nan 8.150 nan 0.000 0.500 148 Q N -0.711 119.127 119.800 0.063 0.000 2.421 148 Q HA 0.637 4.973 4.340 -0.007 0.000 0.280 148 Q C -1.583 174.472 176.000 0.092 0.000 1.085 148 Q CA -0.779 55.059 55.803 0.059 0.000 0.807 148 Q CB 1.840 30.604 28.738 0.044 0.000 1.405 148 Q HN -0.075 nan 8.270 nan 0.000 0.419 149 V N 2.044 121.966 119.914 0.013 0.000 2.572 149 V HA 0.306 4.422 4.120 -0.007 0.000 0.291 149 V C 0.047 176.086 176.094 -0.091 0.000 1.039 149 V CA 0.477 62.718 62.300 -0.099 0.000 1.055 149 V CB 1.048 32.741 31.823 -0.217 0.000 0.969 149 V HN 0.854 nan 8.190 nan 0.000 0.482 150 T N 4.276 118.732 114.554 -0.164 0.000 2.881 150 T HA 0.383 4.729 4.350 -0.007 0.000 0.290 150 T C -0.306 174.230 174.700 -0.274 0.000 1.000 150 T CA -0.439 61.563 62.100 -0.164 0.000 0.978 150 T CB 0.773 69.523 68.868 -0.197 0.000 0.997 150 T HN 0.639 nan 8.240 nan 0.000 0.443 151 W N 3.309 124.518 121.300 -0.152 0.000 3.290 151 W HA 0.404 5.060 4.660 -0.006 0.000 0.287 151 W C 1.151 177.547 176.519 -0.205 0.000 1.288 151 W CA -0.512 56.743 57.345 -0.149 0.000 1.725 151 W CB 0.554 29.936 29.460 -0.130 0.000 1.103 151 W HN 0.465 nan 8.180 nan 0.000 0.670 152 N N 0.248 118.897 118.700 -0.085 0.000 2.791 152 N HA 0.226 4.962 4.740 -0.007 0.000 0.265 152 N C 0.608 175.954 175.510 -0.273 0.000 1.580 152 N CA 0.216 53.189 53.050 -0.128 0.000 0.809 152 N CB 0.734 39.188 38.487 -0.056 0.000 1.178 152 N HN -0.022 nan 8.380 nan 0.000 0.499 153 A N 1.708 124.230 122.820 -0.496 0.000 1.970 153 A HA 0.180 4.496 4.320 -0.007 0.000 0.216 153 A C -1.529 175.863 177.584 -0.320 0.000 1.170 153 A CA 0.563 52.172 52.037 -0.713 0.000 0.645 153 A CB -0.938 17.064 19.000 -1.663 0.000 0.816 153 A HN 0.342 nan 8.150 nan 0.000 0.447 154 P HA 0.118 nan 4.420 nan 0.000 0.258 154 P C 0.393 177.685 177.300 -0.012 0.000 1.172 154 P CA 0.526 63.624 63.100 -0.003 0.000 0.762 154 P CB -0.128 31.598 31.700 0.044 0.000 0.764 155 c N 2.555 121.167 118.600 0.022 0.000 4.663 155 c HA -0.218 4.348 4.570 -0.007 0.000 0.272 155 c C 1.933 176.023 174.090 0.000 0.000 1.566 155 c CA 1.233 57.575 56.329 0.021 0.000 1.735 155 c CB -2.602 39.919 42.510 0.018 0.000 1.857 155 c HN 0.700 nan 8.230 nan 0.000 0.674 156 A N -1.370 121.421 122.820 -0.048 0.000 2.169 156 A HA 0.578 4.894 4.320 -0.007 0.000 0.210 156 A C 0.518 178.055 177.584 -0.078 0.000 1.168 156 A CA 0.756 52.749 52.037 -0.073 0.000 0.813 156 A CB 0.156 19.079 19.000 -0.129 0.000 0.861 156 A HN 0.678 nan 8.150 nan 0.000 0.481 157 I N 0.034 120.558 120.570 -0.078 0.000 2.533 157 I HA 0.274 4.440 4.170 -0.007 0.000 0.290 157 I C -1.268 174.977 176.117 0.213 0.000 1.056 157 I CA -0.793 60.484 61.300 -0.038 0.000 1.057 157 I CB 2.175 39.946 38.000 -0.381 0.000 1.240 157 I HN 0.076 nan 8.210 nan 0.000 0.423 158 D N 2.645 123.192 120.400 0.245 0.000 2.283 158 D HA 0.168 4.804 4.640 -0.007 0.000 0.248 158 D C 1.204 177.781 176.300 0.461 0.000 1.072 158 D CA 0.166 54.349 54.000 0.304 0.000 0.929 158 D CB 1.010 41.940 40.800 0.217 0.000 1.182 158 D HN 0.512 nan 8.370 nan 0.000 0.433 159 H N 1.365 120.622 119.070 0.312 0.000 2.280 159 H HA -0.324 4.228 4.556 -0.006 0.000 0.284 159 H C 1.549 177.131 175.328 0.424 0.000 1.108 159 H CA 2.871 59.114 56.048 0.325 0.000 1.163 159 H CB -0.148 29.702 29.762 0.147 0.000 1.358 159 H HN 0.581 nan 8.280 nan 0.000 0.505 160 C N -0.180 119.430 119.300 0.517 0.000 2.539 160 C HA 0.173 4.629 4.460 -0.007 0.000 0.271 160 C C 2.104 177.290 174.990 0.326 0.000 1.412 160 C CA 0.492 59.781 59.018 0.451 0.000 1.729 160 C CB -0.863 27.092 27.740 0.358 0.000 1.739 160 C HN 0.405 nan 8.230 nan 0.000 0.570 161 S N 0.293 116.183 115.700 0.317 0.000 2.557 161 S HA 0.240 4.706 4.470 -0.007 0.000 0.223 161 S C 0.540 175.276 174.600 0.226 0.000 0.969 161 S CA 0.004 58.339 58.200 0.224 0.000 0.927 161 S CB 0.015 63.363 63.200 0.246 0.000 0.806 161 S HN 0.653 nan 8.310 nan 0.000 0.489 162 V N -0.462 119.623 119.914 0.285 0.000 2.914 162 V HA 0.797 4.913 4.120 -0.007 0.000 0.314 162 V C -0.776 175.419 176.094 0.169 0.000 1.084 162 V CA -1.079 61.367 62.300 0.242 0.000 0.963 162 V CB 2.068 34.078 31.823 0.311 0.000 1.025 162 V HN 0.274 nan 8.190 nan 0.000 0.432 163 M N 4.105 123.727 119.600 0.037 0.000 2.378 163 M HA 0.765 5.241 4.480 -0.007 0.000 0.289 163 M C -1.573 174.658 176.300 -0.114 0.000 1.136 163 M CA -0.239 55.004 55.300 -0.095 0.000 0.917 163 M CB 2.119 34.614 32.600 -0.174 0.000 1.669 163 M HN 1.278 nan 8.290 nan 0.000 0.461 164 H N 1.095 120.102 119.070 -0.104 0.000 2.985 164 H HA 0.631 5.183 4.556 -0.007 0.000 0.360 164 H C -1.510 173.779 175.328 -0.066 0.000 1.221 164 H CA -1.202 54.753 56.048 -0.155 0.000 1.121 164 H CB 0.991 30.666 29.762 -0.146 0.000 1.854 164 H HN 0.671 nan 8.280 nan 0.000 0.551 165 R N 0.387 120.944 120.500 0.094 0.000 2.643 165 R HA 0.004 4.340 4.340 -0.007 0.000 0.270 165 R C 0.161 176.647 176.300 0.310 0.000 1.061 165 R CA -0.242 55.992 56.100 0.224 0.000 1.107 165 R CB 0.264 30.655 30.300 0.151 0.000 0.999 165 R HN 0.702 nan 8.270 nan 0.000 0.460 166 Y N 2.136 122.548 120.300 0.186 0.000 2.256 166 Y HA -0.297 4.249 4.550 -0.007 0.000 0.288 166 Y C 2.265 178.258 175.900 0.156 0.000 1.155 166 Y CA 2.226 60.420 58.100 0.157 0.000 1.203 166 Y CB -0.001 38.511 38.460 0.086 0.000 0.980 166 Y HN 0.731 nan 8.280 nan 0.000 0.530 167 S N -1.467 114.368 115.700 0.225 0.000 2.419 167 S HA -0.179 4.287 4.470 -0.007 0.000 0.233 167 S C 1.974 176.610 174.600 0.059 0.000 1.016 167 S CA 1.244 59.537 58.200 0.154 0.000 0.974 167 S CB -1.190 62.107 63.200 0.162 0.000 0.786 167 S HN 0.254 nan 8.310 nan 0.000 0.492 168 V N 2.422 122.315 119.914 -0.035 0.000 2.332 168 V HA -0.175 3.941 4.120 -0.007 0.000 0.248 168 V C 2.548 178.652 176.094 0.016 0.000 1.055 168 V CA 1.890 64.098 62.300 -0.153 0.000 1.038 168 V CB -0.923 30.627 31.823 -0.455 0.000 0.651 168 V HN 0.496 nan 8.190 nan 0.000 0.450 169 L N -0.574 120.641 121.223 -0.012 0.000 2.042 169 L HA -0.230 4.106 4.340 -0.007 0.000 0.210 169 L C 2.602 179.597 176.870 0.207 0.000 1.076 169 L CA 1.634 56.528 54.840 0.090 0.000 0.749 169 L CB -0.616 41.275 42.059 -0.280 0.000 0.893 169 L HN 0.328 nan 8.230 nan 0.000 0.432 170 E N 0.184 120.427 120.200 0.072 0.000 2.049 170 E HA -0.234 4.112 4.350 -0.007 0.000 0.198 170 E C 2.253 178.904 176.600 0.085 0.000 1.007 170 E CA 1.299 57.772 56.400 0.121 0.000 0.809 170 E CB -0.008 29.756 29.700 0.108 0.000 0.749 170 E HN 0.123 nan 8.360 nan 0.000 0.450 171 K N 0.101 120.529 120.400 0.047 0.000 2.032 171 K HA -0.123 4.193 4.320 -0.007 0.000 0.209 171 K C 2.157 178.715 176.600 -0.071 0.000 1.048 171 K CA 1.015 57.229 56.287 -0.121 0.000 0.927 171 K CB -0.648 31.735 32.500 -0.194 0.000 0.712 171 K HN 0.085 nan 8.250 nan 0.000 0.441 172 V N 1.440 121.456 119.914 0.169 0.000 2.287 172 V HA -0.268 3.848 4.120 -0.007 0.000 0.248 172 V C 2.491 178.768 176.094 0.306 0.000 1.053 172 V CA 2.117 64.641 62.300 0.373 0.000 1.027 172 V CB -0.394 31.663 31.823 0.391 0.000 0.646 172 V HN 0.349 nan 8.190 nan 0.000 0.447 173 K N -0.095 120.411 120.400 0.177 0.000 2.147 173 K HA -0.179 4.137 4.320 -0.007 0.000 0.205 173 K C 2.061 178.666 176.600 0.007 0.000 1.049 173 K CA 1.345 57.634 56.287 0.003 0.000 0.936 173 K CB -0.187 32.197 32.500 -0.194 0.000 0.722 173 K HN 0.319 nan 8.250 nan 0.000 0.446 174 E N 0.688 120.890 120.200 0.003 0.000 2.110 174 E HA -0.173 4.173 4.350 -0.007 0.000 0.193 174 E C 1.693 178.253 176.600 -0.066 0.000 0.988 174 E CA 1.035 57.411 56.400 -0.039 0.000 0.804 174 E CB 0.065 29.723 29.700 -0.070 0.000 0.745 174 E HN 0.311 nan 8.360 nan 0.000 0.458 175 K N -0.924 119.424 120.400 -0.087 0.000 2.242 175 K HA 0.012 4.328 4.320 -0.007 0.000 0.200 175 K C 1.288 177.654 176.600 -0.391 0.000 1.050 175 K CA 0.379 56.513 56.287 -0.256 0.000 0.981 175 K CB 0.232 32.543 32.500 -0.315 0.000 0.795 175 K HN 0.032 nan 8.250 nan 0.000 0.477 176 F N -0.857 119.112 119.950 0.031 0.000 2.706 176 F HA 0.248 4.772 4.527 -0.006 0.000 0.308 176 F C 1.399 177.195 175.800 -0.006 0.000 1.095 176 F CA 0.492 58.505 58.000 0.021 0.000 1.244 176 F CB 1.134 40.153 39.000 0.032 0.000 1.063 176 F HN 0.213 nan 8.300 nan 0.000 0.582 177 G N 0.451 109.311 108.800 0.100 0.000 2.225 177 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.254 177 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.254 177 G C 0.357 175.226 174.900 -0.052 0.000 0.988 177 G CA 0.377 45.488 45.100 0.018 0.000 0.625 177 G HN 0.651 nan 8.290 nan 0.000 0.527 178 S N -1.768 113.903 115.700 -0.049 0.000 2.688 178 S HA 0.786 5.252 4.470 -0.007 0.000 0.275 178 S C 0.342 174.840 174.600 -0.171 0.000 1.175 178 S CA -0.180 57.913 58.200 -0.179 0.000 0.818 178 S CB 1.222 64.400 63.200 -0.037 0.000 1.157 178 S HN 0.278 nan 8.310 nan 0.000 0.482 179 Y N -0.260 120.142 120.300 0.170 0.000 2.280 179 Y HA 0.433 4.979 4.550 -0.006 0.000 0.267 179 Y C 0.741 176.821 175.900 0.299 0.000 1.070 179 Y CA 0.264 58.517 58.100 0.255 0.000 1.079 179 Y CB -0.556 38.048 38.460 0.241 0.000 1.026 179 Y HN 0.578 nan 8.280 nan 0.000 0.479 180 W N 1.353 122.714 121.300 0.102 0.000 2.215 180 W HA 0.249 4.905 4.660 -0.007 0.000 0.342 180 W C -0.171 176.323 176.519 -0.042 0.000 1.237 180 W CA -0.766 56.556 57.345 -0.038 0.000 1.283 180 W CB 0.174 29.494 29.460 -0.234 0.000 1.131 180 W HN -0.066 nan 8.180 nan 0.000 0.606 181 D N 1.362 121.810 120.400 0.081 0.000 2.347 181 D HA 0.072 4.708 4.640 -0.007 0.000 0.235 181 D C 0.435 176.726 176.300 -0.016 0.000 1.149 181 D CA 0.064 54.049 54.000 -0.024 0.000 0.850 181 D CB 0.758 41.444 40.800 -0.190 0.000 1.061 181 D HN 0.495 nan 8.370 nan 0.000 0.487 182 E N 1.253 121.443 120.200 -0.017 0.000 2.482 182 E HA -0.048 4.298 4.350 -0.007 0.000 0.196 182 E C 0.624 177.188 176.600 -0.060 0.000 1.047 182 E CA 0.005 56.361 56.400 -0.072 0.000 0.869 182 E CB 0.217 29.881 29.700 -0.061 0.000 0.836 182 E HN 0.294 nan 8.360 nan 0.000 0.520 183 S N 2.521 118.230 115.700 0.017 0.000 2.544 183 S HA -0.000 4.466 4.470 -0.007 0.000 0.290 183 S C -1.468 173.155 174.600 0.038 0.000 1.276 183 S CA -1.239 56.995 58.200 0.055 0.000 1.075 183 S CB 0.747 64.034 63.200 0.145 0.000 0.849 183 S HN -0.047 nan 8.310 nan 0.000 0.494 184 P HA 0.078 nan 4.420 nan 0.000 0.242 184 P C 0.879 178.201 177.300 0.037 0.000 1.197 184 P CA 0.642 63.772 63.100 0.049 0.000 0.765 184 P CB -0.190 31.566 31.700 0.093 0.000 0.936 185 A N -1.047 121.725 122.820 -0.080 0.000 2.168 185 A HA -0.011 4.305 4.320 -0.007 0.000 0.215 185 A C 1.138 178.435 177.584 -0.478 0.000 1.152 185 A CA 0.735 52.598 52.037 -0.289 0.000 0.716 185 A CB -1.226 17.516 19.000 -0.431 0.000 0.794 185 A HN 0.125 nan 8.150 nan 0.000 0.465 186 F N -2.549 117.386 119.950 -0.024 0.000 2.772 186 F HA 0.288 4.811 4.527 -0.007 0.000 0.302 186 F C 1.136 176.963 175.800 0.044 0.000 1.136 186 F CA -0.960 57.026 58.000 -0.024 0.000 1.322 186 F CB -0.237 38.709 39.000 -0.090 0.000 0.967 186 F HN 0.237 nan 8.300 nan 0.000 0.513 187 Y N 1.272 121.634 120.300 0.103 0.000 2.165 187 Y HA -0.227 4.319 4.550 -0.007 0.000 0.286 187 Y C 2.330 178.381 175.900 0.250 0.000 1.155 187 Y CA 1.779 59.967 58.100 0.147 0.000 1.164 187 Y CB 0.054 38.572 38.460 0.096 0.000 0.978 187 Y HN -0.058 nan 8.280 nan 0.000 0.513 188 R N 0.302 121.035 120.500 0.388 0.000 2.189 188 R HA 0.052 4.388 4.340 -0.007 0.000 0.218 188 R C 0.815 177.267 176.300 0.252 0.000 1.074 188 R CA 1.438 57.714 56.100 0.292 0.000 0.991 188 R CB -0.564 29.837 30.300 0.167 0.000 0.883 188 R HN 0.543 nan 8.270 nan 0.000 0.457 189 I N -3.927 116.798 120.570 0.257 0.000 2.900 189 I HA 0.437 4.603 4.170 -0.007 0.000 0.331 189 I C 0.946 177.177 176.117 0.191 0.000 1.427 189 I CA -0.501 60.915 61.300 0.193 0.000 0.836 189 I CB 1.070 39.153 38.000 0.139 0.000 2.115 189 I HN -0.171 nan 8.210 nan 0.000 0.578 190 G N 2.171 111.174 108.800 0.337 0.000 2.422 190 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.218 190 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.218 190 G C 1.229 176.169 174.900 0.067 0.000 1.146 190 G CA 1.444 46.731 45.100 0.312 0.000 0.769 190 G HN 0.667 nan 8.290 nan 0.000 0.547 191 D N 1.643 122.063 120.400 0.033 0.000 2.117 191 D HA 0.024 4.660 4.640 -0.007 0.000 0.198 191 D C 2.517 178.266 176.300 -0.918 0.000 0.982 191 D CA 1.191 54.827 54.000 -0.608 0.000 0.828 191 D CB -0.924 39.664 40.800 -0.353 0.000 0.967 191 D HN 0.300 nan 8.370 nan 0.000 0.464 192 A N 0.773 123.357 122.820 -0.393 0.000 1.940 192 A HA -0.199 4.117 4.320 -0.007 0.000 0.219 192 A C 2.347 179.795 177.584 -0.226 0.000 1.176 192 A CA 2.140 54.046 52.037 -0.219 0.000 0.631 192 A CB -0.683 18.284 19.000 -0.055 0.000 0.814 192 A HN 0.206 nan 8.150 nan 0.000 0.446 193 R N -1.185 119.124 120.500 -0.318 0.000 2.090 193 R HA -0.055 4.281 4.340 -0.007 0.000 0.228 193 R C 1.716 177.805 176.300 -0.352 0.000 1.110 193 R CA 1.607 57.437 56.100 -0.450 0.000 0.973 193 R CB -0.881 28.950 30.300 -0.782 0.000 0.869 193 R HN 0.490 nan 8.270 nan 0.000 0.440 194 F N 0.001 119.530 119.950 -0.701 0.000 2.146 194 F HA -0.092 4.431 4.527 -0.007 0.000 0.298 194 F C 1.411 176.999 175.800 -0.353 0.000 1.096 194 F CA 1.210 58.710 58.000 -0.833 0.000 1.275 194 F CB -0.442 37.424 39.000 -1.891 0.000 1.008 194 F HN -0.042 nan 8.300 nan 0.000 0.480 195 F N -0.814 118.826 119.950 -0.517 0.000 2.171 195 F HA -0.170 4.353 4.527 -0.007 0.000 0.300 195 F C 2.224 177.864 175.800 -0.267 0.000 1.090 195 F CA 0.782 58.545 58.000 -0.395 0.000 1.293 195 F CB -1.903 36.906 39.000 -0.319 0.000 1.013 195 F HN 0.253 nan 8.300 nan 0.000 0.486 196 W N 1.698 122.877 121.300 -0.201 0.000 2.335 196 W HA -0.211 4.445 4.660 -0.007 0.000 0.311 196 W C 2.563 178.984 176.519 -0.163 0.000 1.213 196 W CA 2.214 59.462 57.345 -0.161 0.000 1.274 196 W CB -0.355 28.976 29.460 -0.215 0.000 1.148 196 W HN -0.131 nan 8.180 nan 0.000 0.498 197 R N -0.365 119.965 120.500 -0.284 0.000 2.083 197 R HA -0.182 4.154 4.340 -0.007 0.000 0.237 197 R C 2.027 178.152 176.300 -0.291 0.000 1.137 197 R CA 2.115 57.794 56.100 -0.700 0.000 0.951 197 R CB -1.256 28.545 30.300 -0.831 0.000 0.851 197 R HN 0.161 nan 8.270 nan 0.000 0.434 198 V N 1.712 121.473 119.914 -0.255 0.000 2.332 198 V HA -0.270 3.846 4.120 -0.007 0.000 0.248 198 V C 1.566 177.740 176.094 0.133 0.000 1.055 198 V CA 1.921 64.206 62.300 -0.025 0.000 1.038 198 V CB -0.648 31.026 31.823 -0.247 0.000 0.651 198 V HN 0.427 nan 8.190 nan 0.000 0.450 199 N N -1.097 117.630 118.700 0.046 0.000 2.573 199 N HA -0.138 4.599 4.740 -0.007 0.000 0.187 199 N C 1.474 177.005 175.510 0.035 0.000 1.107 199 N CA 0.241 53.329 53.050 0.064 0.000 0.918 199 N CB -0.089 38.381 38.487 -0.029 0.000 0.966 199 N HN 0.576 nan 8.380 nan 0.000 0.448 200 H N -1.521 117.286 119.070 -0.438 0.000 2.546 200 H HA 0.005 4.557 4.556 -0.007 0.000 0.277 200 H C 0.352 175.150 175.328 -0.883 0.000 1.004 200 H CA 1.004 56.571 56.048 -0.801 0.000 1.231 200 H CB 0.225 29.207 29.762 -1.300 0.000 1.382 200 H HN 0.285 nan 8.280 nan 0.000 0.580 201 F N -3.293 116.755 119.950 0.163 0.000 2.835 201 F HA 0.256 4.779 4.527 -0.007 0.000 0.341 201 F C -0.607 174.962 175.800 -0.384 0.000 0.940 201 F CA -0.595 57.315 58.000 -0.151 0.000 1.125 201 F CB 0.724 39.444 39.000 -0.467 0.000 0.974 201 F HN -0.193 nan 8.300 nan 0.000 0.601 202 Y N 1.213 121.577 120.300 0.107 0.000 2.492 202 Y HA 0.568 5.114 4.550 -0.006 0.000 0.346 202 Y C -2.648 172.754 175.900 -0.829 0.000 0.997 202 Y CA -3.066 54.865 58.100 -0.282 0.000 1.025 202 Y CB 1.606 39.968 38.460 -0.163 0.000 1.263 202 Y HN -0.305 nan 8.280 nan 0.000 0.454 203 P HA 0.289 nan 4.420 nan 0.000 0.278 203 P C -1.142 175.876 177.300 -0.470 0.000 1.266 203 P CA -0.405 61.962 63.100 -1.222 0.000 0.807 203 P CB 1.101 31.878 31.700 -1.538 0.000 1.094 204 F N 0.004 119.565 119.950 -0.648 0.000 2.388 204 F HA 0.348 4.871 4.527 -0.007 0.000 0.358 204 F C 0.238 175.889 175.800 -0.248 0.000 1.122 204 F CA -0.317 57.459 58.000 -0.373 0.000 1.056 204 F CB 0.347 39.073 39.000 -0.456 0.000 1.155 204 F HN 0.152 nan 8.300 nan 0.000 0.461 205 Y N 4.821 125.165 120.300 0.074 0.000 2.316 205 Y HA 0.332 4.878 4.550 -0.007 0.000 0.331 205 Y C -2.005 173.865 175.900 -0.050 0.000 1.083 205 Y CA -2.371 55.737 58.100 0.013 0.000 1.206 205 Y CB 0.619 39.010 38.460 -0.114 0.000 1.195 205 Y HN 0.342 nan 8.280 nan 0.000 0.497 206 P HA 0.217 nan 4.420 nan 0.000 0.284 206 P C -1.054 176.047 177.300 -0.331 0.000 1.253 206 P CA -0.388 62.381 63.100 -0.553 0.000 0.800 206 P CB 1.738 33.204 31.700 -0.389 0.000 0.961 207 L N 2.787 123.773 121.223 -0.396 0.000 2.345 207 L HA 0.331 4.667 4.340 -0.007 0.000 0.274 207 L C -0.044 176.691 176.870 -0.224 0.000 0.999 207 L CA -0.608 54.092 54.840 -0.233 0.000 0.849 207 L CB 0.985 42.932 42.059 -0.188 0.000 1.220 207 L HN 0.172 nan 8.230 nan 0.000 0.422 208 D N 4.629 124.932 120.400 -0.163 0.000 2.767 208 D HA 0.155 4.791 4.640 -0.007 0.000 0.231 208 D C -0.462 175.788 176.300 -0.085 0.000 1.105 208 D CA 0.579 54.505 54.000 -0.124 0.000 1.024 208 D CB 0.136 40.883 40.800 -0.087 0.000 1.123 208 D HN 0.532 nan 8.370 nan 0.000 0.470 209 E N 0.209 120.356 120.200 -0.088 0.000 2.390 209 E HA 0.182 4.528 4.350 -0.007 0.000 0.277 209 E C -0.878 175.688 176.600 -0.056 0.000 0.939 209 E CA -0.734 55.630 56.400 -0.059 0.000 0.769 209 E CB 1.526 31.193 29.700 -0.054 0.000 1.251 209 E HN 0.085 nan 8.360 nan 0.000 0.450 210 E N 2.473 122.651 120.200 -0.036 0.000 1.941 210 E HA 0.140 4.486 4.350 -0.007 0.000 0.275 210 E C 0.312 176.897 176.600 -0.024 0.000 1.113 210 E CA 0.135 56.517 56.400 -0.029 0.000 0.878 210 E CB 0.413 30.099 29.700 -0.022 0.000 1.070 210 E HN 0.320 nan 8.360 nan 0.000 0.399 211 L N 2.283 123.484 121.223 -0.038 0.000 2.766 211 L HA 0.207 4.543 4.340 -0.007 0.000 0.242 211 L C 0.021 176.860 176.870 -0.051 0.000 1.136 211 L CA -0.032 54.773 54.840 -0.057 0.000 0.933 211 L CB -0.003 41.991 42.059 -0.108 0.000 1.241 211 L HN 0.443 nan 8.230 nan 0.000 0.522 212 D N -0.115 120.280 120.400 -0.008 0.000 2.756 212 D HA 0.515 5.151 4.640 -0.007 0.000 0.226 212 D C -0.971 175.353 176.300 0.038 0.000 1.186 212 D CA -0.611 53.421 54.000 0.052 0.000 0.845 212 D CB 2.476 43.329 40.800 0.089 0.000 1.610 212 D HN -0.130 nan 8.370 nan 0.000 0.465 213 L N 1.293 122.546 121.223 0.051 0.000 2.388 213 L HA 0.670 5.006 4.340 -0.007 0.000 0.264 213 L C -1.815 175.032 176.870 -0.038 0.000 0.998 213 L CA -0.371 54.454 54.840 -0.026 0.000 0.817 213 L CB 2.220 44.263 42.059 -0.027 0.000 1.338 213 L HN 0.536 nan 8.230 nan 0.000 0.414 214 N N 3.089 121.722 118.700 -0.112 0.000 2.269 214 N HA 0.396 5.132 4.740 -0.007 0.000 0.304 214 N C -1.767 173.651 175.510 -0.152 0.000 1.072 214 N CA -0.268 52.737 53.050 -0.075 0.000 0.802 214 N CB 1.794 40.248 38.487 -0.054 0.000 1.348 214 N HN 0.527 nan 8.380 nan 0.000 0.484 215 Y N 1.458 121.824 120.300 0.109 0.000 2.335 215 Y HA 0.544 5.091 4.550 -0.005 0.000 0.338 215 Y C 0.640 176.589 175.900 0.081 0.000 0.977 215 Y CA -0.750 57.433 58.100 0.137 0.000 1.114 215 Y CB 1.265 39.833 38.460 0.180 0.000 1.182 215 Y HN 0.420 nan 8.280 nan 0.000 0.463 216 I N 0.347 121.021 120.570 0.172 0.000 3.191 216 I HA 0.797 4.963 4.170 -0.007 0.000 0.313 216 I C -0.742 175.432 176.117 0.095 0.000 1.193 216 I CA -0.816 60.527 61.300 0.073 0.000 0.968 216 I CB 2.581 40.527 38.000 -0.090 0.000 1.262 216 I HN 0.567 nan 8.210 nan 0.000 0.456 232 E N 1.734 121.977 120.200 0.072 0.000 2.160 232 E HA -0.178 4.168 4.350 -0.007 0.000 0.195 232 E C 1.187 177.822 176.600 0.058 0.000 0.991 232 E CA 0.996 57.428 56.400 0.054 0.000 0.810 232 E CB -0.261 29.476 29.700 0.060 0.000 0.742 232 E HN 0.510 nan 8.360 nan 0.000 0.466 233 F N 1.790 121.722 119.950 -0.031 0.000 2.084 233 F HA -0.126 4.397 4.527 -0.006 0.000 0.296 233 F C 2.114 177.855 175.800 -0.097 0.000 1.111 233 F CA 1.387 59.349 58.000 -0.062 0.000 1.224 233 F CB -0.342 38.624 39.000 -0.057 0.000 0.991 233 F HN -0.119 nan 8.300 nan 0.000 0.471 234 V N 2.353 122.239 119.914 -0.048 0.000 2.407 234 V HA -0.292 3.824 4.120 -0.007 0.000 0.248 234 V C 2.461 178.430 176.094 -0.208 0.000 1.055 234 V CA 2.232 64.432 62.300 -0.167 0.000 1.049 234 V CB -1.006 30.833 31.823 0.027 0.000 0.662 234 V HN 0.471 nan 8.190 nan 0.000 0.455 235 R N 0.291 120.713 120.500 -0.131 0.000 2.316 235 R HA -0.005 4.331 4.340 -0.007 0.000 0.202 235 R C 1.185 177.401 176.300 -0.140 0.000 1.029 235 R CA 1.228 57.263 56.100 -0.108 0.000 1.018 235 R CB -0.355 29.911 30.300 -0.056 0.000 0.888 235 R HN 0.444 nan 8.270 nan 0.000 0.471 236 N N 0.526 119.095 118.700 -0.217 0.000 2.204 236 N HA 0.189 4.925 4.740 -0.007 0.000 0.219 236 N C -0.433 174.927 175.510 -0.250 0.000 1.151 236 N CA -0.078 52.852 53.050 -0.200 0.000 0.867 236 N CB 0.646 39.032 38.487 -0.167 0.000 1.043 236 N HN 0.142 nan 8.380 nan 0.000 0.516 237 L N 1.327 122.363 121.223 -0.311 0.000 2.416 237 L HA 0.440 4.776 4.340 -0.007 0.000 0.262 237 L C -1.758 175.018 176.870 -0.157 0.000 1.093 237 L CA -1.565 53.118 54.840 -0.262 0.000 0.801 237 L CB 0.314 42.168 42.059 -0.342 0.000 1.191 237 L HN -0.089 nan 8.230 nan 0.000 0.459 238 P HA 0.249 nan 4.420 nan 0.000 0.277 238 P C -2.664 174.570 177.300 -0.110 0.000 1.276 238 P CA -1.493 61.546 63.100 -0.100 0.000 0.788 238 P CB -0.634 31.012 31.700 -0.090 0.000 1.114 239 P HA 0.071 nan 4.420 nan 0.000 0.267 239 P C -0.467 176.746 177.300 -0.145 0.000 1.205 239 P CA 0.346 63.381 63.100 -0.110 0.000 0.765 239 P CB 0.128 31.768 31.700 -0.100 0.000 0.828 240 Q N 3.215 122.939 119.800 -0.128 0.000 2.322 240 Q HA 0.250 4.586 4.340 -0.007 0.000 0.256 240 Q C 0.451 176.342 176.000 -0.182 0.000 0.960 240 Q CA -0.187 55.525 55.803 -0.152 0.000 0.934 240 Q CB 1.014 29.708 28.738 -0.073 0.000 1.200 240 Q HN 0.370 nan 8.270 nan 0.000 0.435 241 R N 1.888 122.194 120.500 -0.323 0.000 2.863 241 R HA 0.096 4.432 4.340 -0.007 0.000 0.273 241 R C 0.422 176.644 176.300 -0.130 0.000 1.057 241 R CA 0.264 56.195 56.100 -0.280 0.000 1.191 241 R CB 0.382 30.381 30.300 -0.502 0.000 1.104 241 R HN 0.721 nan 8.270 nan 0.000 0.519 242 N N -1.583 117.085 118.700 -0.053 0.000 2.831 242 N HA 0.201 4.937 4.740 -0.007 0.000 0.276 242 N C 0.008 175.529 175.510 0.019 0.000 1.416 242 N CA -0.848 52.201 53.050 -0.003 0.000 0.799 242 N CB 0.188 38.667 38.487 -0.012 0.000 1.554 242 N HN 0.355 nan 8.380 nan 0.000 0.541 243 c N -0.081 118.532 118.600 0.022 0.000 2.413 243 c HA -0.040 4.526 4.570 -0.007 0.000 0.278 243 c C 2.489 176.588 174.090 0.015 0.000 1.224 243 c CA 0.730 57.071 56.329 0.021 0.000 1.732 243 c CB -1.197 41.325 42.510 0.020 0.000 2.050 243 c HN 0.677 nan 8.230 nan 0.000 0.463 244 R N 0.673 121.179 120.500 0.010 0.000 2.119 244 R HA -0.241 4.095 4.340 -0.007 0.000 0.246 244 R C 2.213 178.521 176.300 0.013 0.000 1.146 244 R CA 1.985 58.090 56.100 0.010 0.000 0.962 244 R CB -0.684 29.618 30.300 0.004 0.000 0.863 244 R HN 0.715 nan 8.270 nan 0.000 0.442 245 E N 0.891 121.093 120.200 0.004 0.000 2.085 245 E HA -0.202 4.144 4.350 -0.007 0.000 0.194 245 E C 2.050 178.655 176.600 0.009 0.000 0.994 245 E CA 1.121 57.522 56.400 0.001 0.000 0.801 245 E CB -0.011 29.678 29.700 -0.018 0.000 0.743 245 E HN 0.315 nan 8.360 nan 0.000 0.453 246 L N -0.034 121.185 121.223 -0.007 0.000 2.044 246 L HA -0.103 4.233 4.340 -0.007 0.000 0.205 246 L C 2.839 179.805 176.870 0.160 0.000 1.075 246 L CA 1.021 55.864 54.840 0.005 0.000 0.747 246 L CB -0.335 41.695 42.059 -0.048 0.000 0.903 246 L HN 0.068 nan 8.230 nan 0.000 0.435 247 R N -0.286 120.266 120.500 0.086 0.000 2.081 247 R HA -0.136 4.200 4.340 -0.007 0.000 0.235 247 R C 2.212 178.550 176.300 0.063 0.000 1.131 247 R CA 0.973 57.114 56.100 0.068 0.000 0.960 247 R CB -0.235 30.081 30.300 0.026 0.000 0.856 247 R HN 0.292 nan 8.270 nan 0.000 0.436 248 E N 0.462 120.695 120.200 0.054 0.000 2.110 248 E HA -0.155 4.191 4.350 -0.007 0.000 0.193 248 E C 1.966 178.601 176.600 0.057 0.000 0.988 248 E CA 1.227 57.651 56.400 0.040 0.000 0.804 248 E CB -0.246 29.470 29.700 0.028 0.000 0.745 248 E HN 0.166 nan 8.360 nan 0.000 0.458 249 S N 0.101 115.871 115.700 0.118 0.000 2.399 249 S HA -0.068 4.398 4.470 -0.007 0.000 0.231 249 S C 2.046 176.709 174.600 0.105 0.000 1.022 249 S CA 0.585 58.889 58.200 0.173 0.000 0.983 249 S CB -0.040 63.387 63.200 0.378 0.000 0.803 249 S HN 0.167 nan 8.310 nan 0.000 0.480 250 L N 0.452 121.734 121.223 0.098 0.000 2.068 250 L HA -0.001 4.335 4.340 -0.007 0.000 0.204 250 L C 2.686 179.514 176.870 -0.070 0.000 1.076 250 L CA 1.221 56.035 54.840 -0.043 0.000 0.753 250 L CB -0.490 41.564 42.059 -0.009 0.000 0.910 250 L HN 0.271 nan 8.230 nan 0.000 0.439 251 K N 0.481 120.864 120.400 -0.028 0.000 2.034 251 K HA -0.254 4.062 4.320 -0.007 0.000 0.214 251 K C 1.550 178.110 176.600 -0.067 0.000 1.051 251 K CA 1.614 57.875 56.287 -0.044 0.000 0.931 251 K CB -0.218 32.269 32.500 -0.022 0.000 0.715 251 K HN 0.105 nan 8.250 nan 0.000 0.446 252 K N 0.586 120.956 120.400 -0.050 0.000 2.710 252 K HA -0.229 4.087 4.320 -0.007 0.000 0.345 252 K C 1.204 177.735 176.600 -0.115 0.000 0.767 252 K CA 0.998 57.247 56.287 -0.063 0.000 0.916 252 K CB -0.333 32.147 32.500 -0.034 0.000 0.556 252 K HN -0.009 nan 8.250 nan 0.000 0.910 253 L N -1.198 119.944 121.223 -0.135 0.000 3.393 253 L HA -0.344 3.992 4.340 -0.007 0.000 0.153 253 L C 1.127 177.860 176.870 -0.228 0.000 4.462 253 L CA 3.250 57.963 54.840 -0.211 0.000 0.417 253 L CB -1.942 39.936 42.059 -0.302 0.000 3.559 253 L HN 1.115 nan 8.230 nan 0.000 0.598 254 G N -2.938 105.723 108.800 -0.233 0.000 2.291 254 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.271 254 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.271 254 G C 0.616 175.287 174.900 -0.381 0.000 1.099 254 G CA 0.515 45.465 45.100 -0.250 0.000 0.919 254 G HN 0.372 nan 8.290 nan 0.000 0.496 255 M N -0.425 118.847 119.600 -0.546 0.000 2.492 255 M HA 0.212 4.688 4.480 -0.007 0.000 0.262 255 M C 1.410 176.952 176.300 -1.263 0.000 1.090 255 M CA 1.639 56.348 55.300 -0.986 0.000 1.110 255 M CB -0.577 31.224 32.600 -1.331 0.000 1.407 255 M HN 0.998 nan 8.290 nan 0.000 0.470 256 G N 0.000 108.316 108.800 -0.806 0.000 5.446 256 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 256 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 256 G CA 0.000 44.779 45.100 -0.535 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925