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 1qgs_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 XXXXXXXXXX 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 0.000 177.323 177.300 0.039 0.000 1.155 2 P CA 0.000 63.112 63.100 0.020 0.000 0.800 2 P CB 0.000 31.725 31.700 0.042 0.000 0.726 3 K N 0.052 120.510 120.400 0.095 0.000 2.062 3 K HA 0.156 4.472 4.320 -0.006 0.000 0.205 3 K C 0.339 176.955 176.600 0.027 0.000 1.051 3 K CA 1.494 57.802 56.287 0.035 0.000 0.941 3 K CB -0.133 32.480 32.500 0.188 0.000 0.719 3 K HN 0.321 nan 8.250 nan 0.000 0.440 4 V N 0.766 120.795 119.914 0.192 0.000 2.604 4 V HA 0.374 4.490 4.120 -0.006 0.000 0.305 4 V C -0.879 175.347 176.094 0.221 0.000 1.043 4 V CA -0.945 61.472 62.300 0.195 0.000 0.888 4 V CB 1.950 33.917 31.823 0.239 0.000 0.995 4 V HN 0.069 nan 8.190 nan 0.000 0.429 5 S N 3.014 118.816 115.700 0.170 0.000 2.474 5 S HA 0.565 5.031 4.470 -0.006 0.000 0.321 5 S C -0.423 174.265 174.600 0.147 0.000 1.080 5 S CA -0.487 57.845 58.200 0.220 0.000 1.106 5 S CB 1.531 64.911 63.200 0.300 0.000 0.984 5 S HN 0.456 nan 8.310 nan 0.000 0.464 6 V N 5.206 125.222 119.914 0.171 0.000 2.383 6 V HA 0.431 4.547 4.120 -0.006 0.000 0.275 6 V C -0.213 175.995 176.094 0.190 0.000 1.036 6 V CA -0.442 61.916 62.300 0.097 0.000 0.889 6 V CB 0.879 32.695 31.823 -0.013 0.000 0.985 6 V HN 0.784 nan 8.190 nan 0.000 0.459 7 I N 6.146 126.796 120.570 0.134 0.000 2.359 7 I HA 0.444 4.610 4.170 -0.006 0.000 0.284 7 I C -0.119 176.096 176.117 0.164 0.000 1.018 7 I CA -0.040 61.372 61.300 0.187 0.000 1.173 7 I CB 1.216 39.267 38.000 0.085 0.000 1.326 7 I HN 0.573 nan 8.210 nan 0.000 0.462 8 M N 6.742 126.430 119.600 0.147 0.000 2.404 8 M HA 0.502 4.978 4.480 -0.006 0.000 0.338 8 M C -0.581 175.771 176.300 0.086 0.000 1.150 8 M CA -0.211 55.141 55.300 0.086 0.000 1.016 8 M CB 1.784 34.397 32.600 0.021 0.000 1.672 8 M HN 0.581 nan 8.290 nan 0.000 0.448 9 T N 1.013 115.598 114.554 0.052 0.000 2.855 9 T HA 0.611 4.957 4.350 -0.006 0.000 0.281 9 T C -0.543 174.186 174.700 0.049 0.000 1.007 9 T CA -0.821 61.310 62.100 0.051 0.000 1.009 9 T CB 1.579 70.476 68.868 0.048 0.000 0.983 9 T HN 0.638 nan 8.240 nan 0.000 0.455 10 S N 1.918 117.675 115.700 0.095 0.000 2.557 10 S HA 0.620 5.086 4.470 -0.006 0.000 0.291 10 S C -1.965 172.763 174.600 0.213 0.000 1.116 10 S CA -0.735 57.537 58.200 0.120 0.000 0.992 10 S CB 1.141 64.423 63.200 0.136 0.000 1.028 10 S HN 0.837 nan 8.310 nan 0.000 0.484 11 Y N 4.757 125.069 120.300 0.019 0.000 2.294 11 Y HA 0.341 4.887 4.550 -0.006 0.000 0.329 11 Y C -0.139 175.766 175.900 0.008 0.000 1.135 11 Y CA -0.625 57.485 58.100 0.016 0.000 1.213 11 Y CB 0.401 38.864 38.460 0.005 0.000 1.141 11 Y HN 0.880 nan 8.280 nan 0.000 0.446 12 N N 3.589 122.077 118.700 -0.354 0.000 2.727 12 N HA -0.228 4.508 4.740 -0.006 0.000 0.249 12 N C -0.927 174.483 175.510 -0.166 0.000 1.048 12 N CA 1.191 54.022 53.050 -0.366 0.000 0.714 12 N CB -0.512 37.535 38.487 -0.733 0.000 0.959 12 N HN 0.716 nan 8.380 nan 0.000 0.544 13 K N -0.399 119.973 120.400 -0.046 0.000 2.901 13 K HA 0.202 4.518 4.320 -0.006 0.000 0.199 13 K C 1.128 177.792 176.600 0.107 0.000 1.140 13 K CA 0.116 56.434 56.287 0.052 0.000 1.030 13 K CB 0.408 32.939 32.500 0.052 0.000 1.437 13 K HN 0.271 nan 8.250 nan 0.000 0.552 14 S N 0.030 115.762 115.700 0.053 0.000 2.400 14 S HA -0.185 4.282 4.470 -0.006 0.000 0.232 14 S C 1.184 175.802 174.600 0.030 0.000 1.025 14 S CA 1.255 59.479 58.200 0.040 0.000 0.993 14 S CB -0.063 63.144 63.200 0.012 0.000 0.808 14 S HN 0.327 nan 8.310 nan 0.000 0.478 15 D N -0.305 120.109 120.400 0.024 0.000 2.363 15 D HA 0.113 4.749 4.640 -0.006 0.000 0.226 15 D C 0.603 176.704 176.300 -0.331 0.000 1.020 15 D CA 0.670 54.585 54.000 -0.142 0.000 0.892 15 D CB -0.003 40.678 40.800 -0.199 0.000 0.900 15 D HN 0.592 nan 8.370 nan 0.000 0.531 16 Y N -1.080 119.213 120.300 -0.012 0.000 2.585 16 Y HA 0.075 4.623 4.550 -0.004 0.000 0.272 16 Y C 1.986 177.873 175.900 -0.021 0.000 1.119 16 Y CA -0.145 57.949 58.100 -0.011 0.000 1.255 16 Y CB -0.012 38.445 38.460 -0.006 0.000 1.284 16 Y HN -0.226 nan 8.280 nan 0.000 0.499 17 V N 0.509 120.501 119.914 0.130 0.000 2.392 17 V HA -0.316 3.800 4.120 -0.006 0.000 0.249 17 V C 2.270 178.333 176.094 -0.052 0.000 1.059 17 V CA 2.225 64.547 62.300 0.037 0.000 1.051 17 V CB -0.692 31.156 31.823 0.041 0.000 0.658 17 V HN 0.411 nan 8.190 nan 0.000 0.455 18 A N -0.076 122.744 122.820 0.001 0.000 1.883 18 A HA -0.304 4.012 4.320 -0.006 0.000 0.217 18 A C 2.213 179.748 177.584 -0.081 0.000 1.186 18 A CA 2.459 54.493 52.037 -0.004 0.000 0.624 18 A CB -0.708 18.419 19.000 0.212 0.000 0.822 18 A HN 0.597 nan 8.150 nan 0.000 0.444 19 K N 0.164 120.554 120.400 -0.016 0.000 2.063 19 K HA -0.083 4.233 4.320 -0.006 0.000 0.208 19 K C 2.201 178.782 176.600 -0.032 0.000 1.048 19 K CA 1.931 58.218 56.287 -0.000 0.000 0.928 19 K CB -0.434 32.081 32.500 0.025 0.000 0.713 19 K HN 0.369 nan 8.250 nan 0.000 0.442 20 S N 0.384 116.056 115.700 -0.047 0.000 2.351 20 S HA -0.109 4.358 4.470 -0.006 0.000 0.220 20 S C 1.884 176.354 174.600 -0.217 0.000 1.035 20 S CA 1.649 59.789 58.200 -0.100 0.000 1.031 20 S CB -0.373 62.777 63.200 -0.084 0.000 0.928 20 S HN 0.301 nan 8.310 nan 0.000 0.433 21 I N 0.941 121.312 120.570 -0.331 0.000 2.179 21 I HA -0.185 3.981 4.170 -0.006 0.000 0.242 21 I C 2.667 178.548 176.117 -0.392 0.000 1.088 21 I CA 1.146 62.160 61.300 -0.478 0.000 1.357 21 I CB -0.451 37.007 38.000 -0.904 0.000 1.051 21 I HN 0.279 nan 8.210 nan 0.000 0.409 22 S N 0.511 116.006 115.700 -0.341 0.000 2.383 22 S HA -0.227 4.240 4.470 -0.006 0.000 0.229 22 S C 2.287 176.884 174.600 -0.004 0.000 1.030 22 S CA 2.011 60.178 58.200 -0.055 0.000 1.002 22 S CB -0.396 62.836 63.200 0.054 0.000 0.829 22 S HN 0.629 nan 8.310 nan 0.000 0.467 23 S N 0.864 116.545 115.700 -0.032 0.000 2.399 23 S HA -0.025 4.441 4.470 -0.006 0.000 0.231 23 S C 1.784 176.392 174.600 0.012 0.000 1.022 23 S CA 1.268 59.481 58.200 0.021 0.000 0.983 23 S CB -0.708 62.517 63.200 0.042 0.000 0.803 23 S HN 0.631 nan 8.310 nan 0.000 0.480 24 I N 1.143 121.647 120.570 -0.109 0.000 2.277 24 I HA -0.014 4.152 4.170 -0.006 0.000 0.243 24 I C 2.304 178.435 176.117 0.022 0.000 1.094 24 I CA 0.859 62.059 61.300 -0.168 0.000 1.393 24 I CB -0.361 37.416 38.000 -0.370 0.000 1.078 24 I HN 0.244 nan 8.210 nan 0.000 0.417 25 L N 0.585 121.883 121.223 0.126 0.000 2.265 25 L HA -0.138 4.198 4.340 -0.006 0.000 0.215 25 L C 2.276 179.293 176.870 0.246 0.000 1.117 25 L CA 1.326 56.337 54.840 0.285 0.000 0.782 25 L CB -0.590 41.597 42.059 0.212 0.000 0.914 25 L HN 0.374 nan 8.230 nan 0.000 0.441 26 S N -2.472 113.333 115.700 0.175 0.000 2.577 26 S HA 0.085 4.551 4.470 -0.006 0.000 0.219 26 S C 0.801 175.501 174.600 0.167 0.000 0.962 26 S CA -0.550 57.740 58.200 0.149 0.000 0.921 26 S CB -0.029 63.239 63.200 0.113 0.000 0.789 26 S HN 0.231 nan 8.310 nan 0.000 0.497 27 Q N 2.383 122.313 119.800 0.216 0.000 2.333 27 Q HA 0.024 4.361 4.340 -0.006 0.000 0.299 27 Q C 1.521 177.651 176.000 0.217 0.000 1.067 27 Q CA 1.040 56.976 55.803 0.222 0.000 0.943 27 Q CB 0.566 29.461 28.738 0.261 0.000 1.233 27 Q HN 0.641 nan 8.270 nan 0.000 0.401 28 T N -0.986 113.676 114.554 0.180 0.000 2.962 28 T HA -0.091 4.255 4.350 -0.006 0.000 0.270 28 T C 0.636 175.449 174.700 0.188 0.000 1.088 28 T CA 0.472 62.664 62.100 0.152 0.000 1.127 28 T CB -0.048 68.895 68.868 0.124 0.000 0.883 28 T HN 0.397 nan 8.240 nan 0.000 0.493 29 F N 3.369 123.401 119.950 0.137 0.000 2.375 29 F HA 0.477 5.000 4.527 -0.007 0.000 0.362 29 F C 1.136 177.089 175.800 0.255 0.000 1.129 29 F CA -1.062 57.029 58.000 0.151 0.000 1.154 29 F CB 1.060 40.146 39.000 0.143 0.000 1.205 29 F HN 0.128 nan 8.300 nan 0.000 0.513 30 S N 1.443 117.002 115.700 -0.235 0.000 2.540 30 S HA 0.043 4.509 4.470 -0.006 0.000 0.218 30 S C 0.387 174.764 174.600 -0.372 0.000 0.977 30 S CA -0.228 57.900 58.200 -0.119 0.000 0.918 30 S CB -0.291 62.805 63.200 -0.173 0.000 0.806 30 S HN 0.628 nan 8.310 nan 0.000 0.496 31 D N 1.920 122.005 120.400 -0.525 0.000 2.608 31 D HA 0.355 4.991 4.640 -0.006 0.000 0.224 31 D C -0.480 175.911 176.300 0.152 0.000 1.123 31 D CA -0.493 53.333 54.000 -0.290 0.000 1.030 31 D CB -0.778 39.808 40.800 -0.357 0.000 1.093 31 D HN 0.450 nan 8.370 nan 0.000 0.497 32 F N -0.589 119.409 119.950 0.079 0.000 2.664 32 F HA 0.603 5.125 4.527 -0.007 0.000 0.317 32 F C -0.851 174.961 175.800 0.021 0.000 1.108 32 F CA -1.383 56.684 58.000 0.112 0.000 0.957 32 F CB 0.838 39.942 39.000 0.174 0.000 1.365 32 F HN -0.012 nan 8.300 nan 0.000 0.475 33 E N 1.687 122.034 120.200 0.245 0.000 2.183 33 E HA 0.576 4.922 4.350 -0.006 0.000 0.271 33 E C -1.858 174.849 176.600 0.179 0.000 0.919 33 E CA -1.105 55.326 56.400 0.052 0.000 0.781 33 E CB 2.620 32.225 29.700 -0.157 0.000 1.140 33 E HN 0.740 nan 8.360 nan 0.000 0.402 34 L N 3.762 125.057 121.223 0.119 0.000 2.295 34 L HA 0.424 4.760 4.340 -0.006 0.000 0.281 34 L C -1.661 175.187 176.870 -0.037 0.000 1.018 34 L CA -0.507 54.403 54.840 0.116 0.000 0.841 34 L CB 0.203 42.391 42.059 0.214 0.000 1.218 34 L HN 0.538 nan 8.230 nan 0.000 0.424 35 F N 5.785 125.827 119.950 0.152 0.000 2.438 35 F HA 0.383 4.906 4.527 -0.006 0.000 0.356 35 F C 0.505 176.392 175.800 0.146 0.000 1.099 35 F CA 0.000 58.104 58.000 0.172 0.000 1.185 35 F CB 0.666 39.743 39.000 0.129 0.000 1.115 35 F HN 0.297 nan 8.300 nan 0.000 0.526 36 I N 5.709 126.479 120.570 0.333 0.000 2.371 36 I HA 0.215 4.381 4.170 -0.006 0.000 0.282 36 I C -0.644 175.598 176.117 0.209 0.000 1.031 36 I CA -0.432 61.029 61.300 0.269 0.000 1.180 36 I CB 0.658 38.862 38.000 0.340 0.000 1.336 36 I HN 0.363 nan 8.210 nan 0.000 0.467 37 M N 4.863 124.554 119.600 0.152 0.000 2.206 37 M HA 0.262 4.738 4.480 -0.006 0.000 0.353 37 M C -0.483 175.846 176.300 0.048 0.000 1.242 37 M CA -0.399 54.943 55.300 0.070 0.000 1.179 37 M CB 0.088 32.713 32.600 0.041 0.000 1.374 37 M HN 0.382 nan 8.290 nan 0.000 0.427 38 D N 1.360 121.753 120.400 -0.012 0.000 2.264 38 D HA 0.102 4.739 4.640 -0.006 0.000 0.250 38 D C -0.208 176.132 176.300 0.066 0.000 1.113 38 D CA -0.040 54.009 54.000 0.082 0.000 0.871 38 D CB 1.134 42.041 40.800 0.177 0.000 1.167 38 D HN 0.372 nan 8.370 nan 0.000 0.447 39 D N 2.697 123.180 120.400 0.138 0.000 3.072 39 D HA 0.087 4.723 4.640 -0.006 0.000 0.250 39 D C -0.504 175.888 176.300 0.152 0.000 1.304 39 D CA -0.215 53.834 54.000 0.081 0.000 0.861 39 D CB -0.863 39.912 40.800 -0.042 0.000 1.062 39 D HN 0.435 nan 8.370 nan 0.000 0.481 40 N N 0.055 118.848 118.700 0.156 0.000 2.753 40 N HA -0.201 4.535 4.740 -0.006 0.000 0.252 40 N C -0.878 174.769 175.510 0.228 0.000 1.071 40 N CA 0.363 53.509 53.050 0.159 0.000 0.690 40 N CB -1.215 37.335 38.487 0.105 0.000 0.906 40 N HN 0.029 nan 8.380 nan 0.000 0.552 41 S N 0.290 116.120 115.700 0.218 0.000 2.608 41 S HA 0.201 4.667 4.470 -0.006 0.000 0.261 41 S C 0.761 175.401 174.600 0.067 0.000 1.314 41 S CA -0.370 57.901 58.200 0.119 0.000 0.992 41 S CB 0.399 63.642 63.200 0.071 0.000 0.935 41 S HN 0.586 nan 8.310 nan 0.000 0.564 42 N N 0.260 118.957 118.700 -0.006 0.000 2.371 42 N HA 0.041 4.777 4.740 -0.006 0.000 0.243 42 N C 0.777 176.297 175.510 0.017 0.000 1.287 42 N CA -0.423 52.628 53.050 0.001 0.000 0.911 42 N CB 0.529 38.996 38.487 -0.034 0.000 1.142 42 N HN 0.752 nan 8.380 nan 0.000 0.451 43 E N 0.190 120.400 120.200 0.017 0.000 2.097 43 E HA -0.315 4.032 4.350 -0.006 0.000 0.196 43 E C 1.717 178.324 176.600 0.011 0.000 1.000 43 E CA 1.556 57.967 56.400 0.018 0.000 0.804 43 E CB -0.018 29.689 29.700 0.012 0.000 0.740 43 E HN 0.783 nan 8.360 nan 0.000 0.454 44 E N -0.837 119.364 120.200 0.002 0.000 2.077 44 E HA -0.184 4.163 4.350 -0.006 0.000 0.193 44 E C 1.821 178.426 176.600 0.009 0.000 0.989 44 E CA 1.755 58.155 56.400 0.000 0.000 0.800 44 E CB 0.034 29.729 29.700 -0.007 0.000 0.746 44 E HN 0.250 nan 8.360 nan 0.000 0.452 45 T N 1.358 115.919 114.554 0.011 0.000 2.701 45 T HA -0.105 4.241 4.350 -0.006 0.000 0.263 45 T C 1.891 176.621 174.700 0.052 0.000 1.040 45 T CA 1.152 63.269 62.100 0.029 0.000 1.147 45 T CB -0.204 68.673 68.868 0.016 0.000 0.865 45 T HN 0.160 nan 8.240 nan 0.000 0.426 46 L N 1.403 122.659 121.223 0.055 0.000 2.079 46 L HA -0.135 4.201 4.340 -0.006 0.000 0.210 46 L C 2.405 179.280 176.870 0.008 0.000 1.081 46 L CA 1.025 55.898 54.840 0.054 0.000 0.752 46 L CB -0.755 41.347 42.059 0.072 0.000 0.896 46 L HN 0.261 nan 8.230 nan 0.000 0.433 47 N N -0.291 118.412 118.700 0.006 0.000 2.331 47 N HA -0.100 4.636 4.740 -0.006 0.000 0.180 47 N C 1.876 177.383 175.510 -0.005 0.000 1.019 47 N CA 0.959 54.002 53.050 -0.013 0.000 0.881 47 N CB -0.323 38.155 38.487 -0.015 0.000 0.972 47 N HN 0.163 nan 8.380 nan 0.000 0.435 48 V N 1.595 121.527 119.914 0.030 0.000 2.453 48 V HA -0.074 4.043 4.120 -0.006 0.000 0.247 48 V C 2.234 178.429 176.094 0.168 0.000 1.048 48 V CA 0.959 63.306 62.300 0.078 0.000 1.049 48 V CB -0.292 31.584 31.823 0.088 0.000 0.672 48 V HN 0.187 nan 8.190 nan 0.000 0.457 49 I N -0.233 120.418 120.570 0.134 0.000 2.252 49 I HA -0.224 3.942 4.170 -0.006 0.000 0.245 49 I C 2.704 178.880 176.117 0.099 0.000 1.102 49 I CA 1.436 62.845 61.300 0.182 0.000 1.385 49 I CB -0.469 37.570 38.000 0.066 0.000 1.064 49 I HN 0.242 nan 8.210 nan 0.000 0.414 50 R N 1.411 121.872 120.500 -0.064 0.000 2.159 50 R HA -0.220 4.116 4.340 -0.006 0.000 0.249 50 R C -0.488 175.715 176.300 -0.161 0.000 1.136 50 R CA 2.561 58.569 56.100 -0.154 0.000 0.951 50 R CB -1.463 28.758 30.300 -0.132 0.000 0.876 50 R HN 0.238 nan 8.270 nan 0.000 0.440 51 P HA -0.141 nan 4.420 nan 0.000 0.218 51 P C 0.903 177.996 177.300 -0.344 0.000 1.148 51 P CA 1.375 64.283 63.100 -0.320 0.000 0.822 51 P CB -0.236 31.187 31.700 -0.461 0.000 0.784 52 F N -0.441 119.464 119.950 -0.074 0.000 2.333 52 F HA -0.052 4.471 4.527 -0.007 0.000 0.300 52 F C 2.215 177.975 175.800 -0.066 0.000 1.083 52 F CA 0.775 58.744 58.000 -0.053 0.000 1.395 52 F CB -1.301 37.680 39.000 -0.032 0.000 1.056 52 F HN -0.188 nan 8.300 nan 0.000 0.529 53 L N -0.296 120.937 121.223 0.018 0.000 2.456 53 L HA -0.158 4.178 4.340 -0.006 0.000 0.224 53 L C 1.645 178.495 176.870 -0.034 0.000 1.148 53 L CA 0.680 55.496 54.840 -0.040 0.000 0.825 53 L CB -0.711 41.246 42.059 -0.170 0.000 0.937 53 L HN 0.196 nan 8.230 nan 0.000 0.450 54 N N -0.228 118.445 118.700 -0.045 0.000 2.515 54 N HA -0.086 4.650 4.740 -0.006 0.000 0.185 54 N C 0.537 176.033 175.510 -0.023 0.000 1.109 54 N CA 0.470 53.492 53.050 -0.046 0.000 0.903 54 N CB -0.018 38.426 38.487 -0.071 0.000 0.969 54 N HN 0.336 nan 8.380 nan 0.000 0.450 55 D N 1.481 121.888 120.400 0.011 0.000 2.343 55 D HA -0.012 4.624 4.640 -0.006 0.000 0.255 55 D C 0.830 177.124 176.300 -0.010 0.000 1.187 55 D CA -0.307 53.703 54.000 0.017 0.000 0.875 55 D CB 0.663 41.509 40.800 0.078 0.000 1.136 55 D HN 0.165 nan 8.370 nan 0.000 0.469 56 N N 3.530 122.207 118.700 -0.038 0.000 2.573 56 N HA -0.157 4.579 4.740 -0.006 0.000 0.187 56 N C 1.060 176.525 175.510 -0.075 0.000 1.107 56 N CA 0.856 53.874 53.050 -0.054 0.000 0.918 56 N CB -0.063 38.387 38.487 -0.061 0.000 0.966 56 N HN 0.342 nan 8.380 nan 0.000 0.448 57 R N -0.324 120.122 120.500 -0.091 0.000 2.276 57 R HA 0.213 4.549 4.340 -0.006 0.000 0.196 57 R C -0.201 176.066 176.300 -0.056 0.000 0.961 57 R CA -0.013 56.011 56.100 -0.127 0.000 1.024 57 R CB 0.340 30.478 30.300 -0.269 0.000 0.940 57 R HN 0.081 nan 8.270 nan 0.000 0.480 58 V N 2.175 122.085 119.914 -0.006 0.000 2.555 58 V HA 0.121 4.237 4.120 -0.006 0.000 0.286 58 V C 0.404 176.491 176.094 -0.011 0.000 1.044 58 V CA 0.004 62.321 62.300 0.028 0.000 1.026 58 V CB 1.160 33.032 31.823 0.082 0.000 0.981 58 V HN 0.206 nan 8.190 nan 0.000 0.480 59 R N 4.471 124.953 120.500 -0.031 0.000 2.352 59 R HA 0.345 4.681 4.340 -0.006 0.000 0.304 59 R C -1.096 175.275 176.300 0.118 0.000 1.104 59 R CA -0.409 55.677 56.100 -0.024 0.000 0.991 59 R CB 1.205 31.410 30.300 -0.159 0.000 1.140 59 R HN 0.613 nan 8.270 nan 0.000 0.540 60 F N 3.381 123.231 119.950 -0.166 0.000 2.411 60 F HA 0.353 4.877 4.527 -0.006 0.000 0.350 60 F C -1.039 174.556 175.800 -0.341 0.000 1.114 60 F CA -0.528 57.404 58.000 -0.113 0.000 1.135 60 F CB 0.466 39.421 39.000 -0.076 0.000 1.120 60 F HN 0.328 nan 8.300 nan 0.000 0.495 61 Y N 4.475 124.407 120.300 -0.614 0.000 2.373 61 Y HA 0.360 4.906 4.550 -0.006 0.000 0.336 61 Y C -0.492 175.002 175.900 -0.676 0.000 0.979 61 Y CA -0.843 56.983 58.100 -0.457 0.000 1.080 61 Y CB 1.807 40.186 38.460 -0.134 0.000 1.190 61 Y HN 0.530 nan 8.280 nan 0.000 0.446 62 Q N 2.392 121.959 119.800 -0.389 0.000 2.333 62 Q HA 0.567 4.903 4.340 -0.006 0.000 0.267 62 Q C -0.467 175.502 176.000 -0.052 0.000 1.012 62 Q CA -0.737 54.917 55.803 -0.248 0.000 0.824 62 Q CB 1.627 30.275 28.738 -0.150 0.000 1.290 62 Q HN 0.824 nan 8.270 nan 0.000 0.449 63 S N 1.855 117.545 115.700 -0.017 0.000 2.661 63 S HA 0.173 4.639 4.470 -0.006 0.000 0.265 63 S C 0.139 174.753 174.600 0.024 0.000 1.225 63 S CA -0.226 57.977 58.200 0.005 0.000 0.986 63 S CB 1.074 64.272 63.200 -0.005 0.000 1.008 63 S HN 0.764 nan 8.310 nan 0.000 0.565 64 D N -0.600 119.814 120.400 0.023 0.000 2.440 64 D HA 0.336 4.972 4.640 -0.006 0.000 0.216 64 D C -0.114 176.203 176.300 0.028 0.000 1.150 64 D CA -0.335 53.684 54.000 0.032 0.000 0.832 64 D CB -0.072 40.745 40.800 0.029 0.000 0.992 64 D HN 0.439 nan 8.370 nan 0.000 0.502 65 I N 1.123 121.705 120.570 0.019 0.000 2.710 65 I HA 0.096 4.263 4.170 -0.006 0.000 0.286 65 I C 0.467 176.600 176.117 0.027 0.000 1.181 65 I CA 0.549 61.855 61.300 0.010 0.000 1.430 65 I CB 0.651 38.638 38.000 -0.022 0.000 1.367 65 I HN -0.049 nan 8.210 nan 0.000 0.577 66 S N 3.676 119.393 115.700 0.028 0.000 2.563 66 S HA 0.663 5.129 4.470 -0.006 0.000 0.279 66 S C -0.511 174.114 174.600 0.041 0.000 1.155 66 S CA 0.244 58.470 58.200 0.043 0.000 0.928 66 S CB 1.274 64.501 63.200 0.046 0.000 1.107 66 S HN 1.413 nan 8.310 nan 0.000 0.462 67 G N 1.952 110.784 108.800 0.053 0.000 2.690 67 G HA2 -0.085 3.871 3.960 -0.006 0.000 0.686 67 G HA3 -0.085 3.871 3.960 -0.006 0.000 0.686 67 G C 0.532 175.471 174.900 0.066 0.000 1.277 67 G CA -0.185 44.948 45.100 0.055 0.000 0.799 67 G HN 1.647 nan 8.290 nan 0.000 0.613 68 V N 1.364 121.321 119.914 0.071 0.000 2.490 68 V HA -0.089 4.027 4.120 -0.006 0.000 0.250 68 V C 2.785 178.906 176.094 0.046 0.000 1.061 68 V CA 3.245 65.598 62.300 0.088 0.000 1.064 68 V CB -0.478 31.387 31.823 0.070 0.000 0.670 68 V HN 0.980 nan 8.190 nan 0.000 0.461 69 K N -0.139 120.274 120.400 0.022 0.000 2.002 69 K HA -0.227 4.089 4.320 -0.006 0.000 0.209 69 K C 2.083 178.688 176.600 0.008 0.000 1.048 69 K CA 2.259 58.547 56.287 0.002 0.000 0.930 69 K CB -0.365 32.135 32.500 -0.000 0.000 0.714 69 K HN 0.631 nan 8.250 nan 0.000 0.438 70 E N -0.032 120.180 120.200 0.019 0.000 2.110 70 E HA -0.139 4.207 4.350 -0.006 0.000 0.193 70 E C 2.187 178.803 176.600 0.027 0.000 0.988 70 E CA 0.745 57.155 56.400 0.016 0.000 0.804 70 E CB 0.079 29.787 29.700 0.014 0.000 0.745 70 E HN 0.254 nan 8.360 nan 0.000 0.458 71 R N 0.147 120.684 120.500 0.061 0.000 2.148 71 R HA -0.059 4.278 4.340 -0.006 0.000 0.227 71 R C 2.158 178.588 176.300 0.217 0.000 1.103 71 R CA 1.538 57.712 56.100 0.124 0.000 0.983 71 R CB -0.304 30.112 30.300 0.192 0.000 0.874 71 R HN 0.279 nan 8.270 nan 0.000 0.451 72 T N -3.363 111.233 114.554 0.069 0.000 3.054 72 T HA 0.118 4.464 4.350 -0.006 0.000 0.255 72 T C 1.454 176.119 174.700 -0.059 0.000 1.035 72 T CA -0.177 61.873 62.100 -0.083 0.000 0.941 72 T CB 0.584 69.306 68.868 -0.244 0.000 1.026 72 T HN 0.177 nan 8.240 nan 0.000 0.533 73 E N 1.411 121.599 120.200 -0.020 0.000 2.150 73 E HA -0.003 4.343 4.350 -0.006 0.000 0.193 73 E C 0.168 176.761 176.600 -0.012 0.000 0.985 73 E CA 0.713 57.101 56.400 -0.020 0.000 0.814 73 E CB 0.251 29.945 29.700 -0.010 0.000 0.752 73 E HN 0.525 nan 8.360 nan 0.000 0.466 74 K N -0.890 119.511 120.400 0.002 0.000 2.466 74 K HA 0.282 4.598 4.320 -0.006 0.000 0.260 74 K C -1.152 175.467 176.600 0.032 0.000 1.011 74 K CA -0.690 55.601 56.287 0.007 0.000 0.871 74 K CB 1.957 34.452 32.500 -0.008 0.000 1.404 74 K HN -0.279 nan 8.250 nan 0.000 0.450 75 T N 2.828 117.388 114.554 0.010 0.000 2.775 75 T HA 0.073 4.419 4.350 -0.006 0.000 0.287 75 T C 1.113 175.721 174.700 -0.154 0.000 0.909 75 T CA -0.182 61.907 62.100 -0.020 0.000 1.081 75 T CB 0.176 68.951 68.868 -0.155 0.000 0.891 75 T HN 0.327 nan 8.240 nan 0.000 0.544 76 R N 2.391 122.884 120.500 -0.011 0.000 2.096 76 R HA -0.154 4.183 4.340 -0.006 0.000 0.240 76 R C 2.100 178.350 176.300 -0.084 0.000 1.139 76 R CA 1.817 57.897 56.100 -0.034 0.000 0.952 76 R CB -0.825 29.474 30.300 -0.001 0.000 0.854 76 R HN 0.887 nan 8.270 nan 0.000 0.436 77 Y N -1.014 119.288 120.300 0.004 0.000 2.274 77 Y HA 0.102 4.649 4.550 -0.006 0.000 0.290 77 Y C 2.217 178.026 175.900 -0.152 0.000 1.145 77 Y CA 0.556 58.614 58.100 -0.070 0.000 1.203 77 Y CB -0.849 37.578 38.460 -0.055 0.000 0.984 77 Y HN -0.019 nan 8.280 nan 0.000 0.533 78 A N 1.524 124.017 122.820 -0.545 0.000 1.898 78 A HA 0.021 4.338 4.320 -0.006 0.000 0.216 78 A C 2.520 179.992 177.584 -0.187 0.000 1.181 78 A CA 1.744 53.604 52.037 -0.295 0.000 0.620 78 A CB -1.352 17.571 19.000 -0.128 0.000 0.819 78 A HN 0.616 nan 8.150 nan 0.000 0.442 79 A N -0.090 122.643 122.820 -0.146 0.000 1.908 79 A HA -0.084 4.232 4.320 -0.006 0.000 0.218 79 A C 2.164 179.682 177.584 -0.109 0.000 1.181 79 A CA 1.594 53.577 52.037 -0.091 0.000 0.627 79 A CB -0.627 18.334 19.000 -0.065 0.000 0.818 79 A HN 0.478 nan 8.150 nan 0.000 0.445 80 L N -0.873 120.279 121.223 -0.119 0.000 2.093 80 L HA -0.130 4.207 4.340 -0.006 0.000 0.208 80 L C 2.455 179.214 176.870 -0.185 0.000 1.085 80 L CA 0.993 55.761 54.840 -0.120 0.000 0.755 80 L CB -0.502 41.517 42.059 -0.068 0.000 0.904 80 L HN 0.360 nan 8.230 nan 0.000 0.435 81 I N 0.042 120.450 120.570 -0.271 0.000 2.226 81 I HA -0.289 3.877 4.170 -0.006 0.000 0.245 81 I C 2.249 178.185 176.117 -0.300 0.000 1.100 81 I CA 1.084 62.146 61.300 -0.397 0.000 1.374 81 I CB -0.396 37.066 38.000 -0.898 0.000 1.057 81 I HN 0.323 nan 8.210 nan 0.000 0.413 82 N N 0.552 119.138 118.700 -0.190 0.000 2.104 82 N HA -0.266 4.470 4.740 -0.006 0.000 0.190 82 N C 1.782 177.262 175.510 -0.050 0.000 1.024 82 N CA 1.265 54.318 53.050 0.007 0.000 0.853 82 N CB -0.437 38.103 38.487 0.088 0.000 1.008 82 N HN 0.482 nan 8.380 nan 0.000 0.424 83 Q N 0.346 120.071 119.800 -0.125 0.000 2.124 83 Q HA -0.056 4.280 4.340 -0.006 0.000 0.202 83 Q C 1.755 177.566 176.000 -0.314 0.000 0.977 83 Q CA 1.591 57.288 55.803 -0.176 0.000 0.850 83 Q CB -0.048 28.580 28.738 -0.184 0.000 0.901 83 Q HN 0.363 nan 8.270 nan 0.000 0.429 84 A N 0.511 123.083 122.820 -0.413 0.000 1.929 84 A HA -0.089 4.227 4.320 -0.006 0.000 0.216 84 A C 1.954 179.168 177.584 -0.616 0.000 1.176 84 A CA 0.875 52.460 52.037 -0.754 0.000 0.628 84 A CB -0.467 18.090 19.000 -0.738 0.000 0.816 84 A HN 0.454 nan 8.150 nan 0.000 0.444 85 I N -0.474 119.892 120.570 -0.339 0.000 2.226 85 I HA -0.266 3.900 4.170 -0.006 0.000 0.245 85 I C 2.452 178.488 176.117 -0.134 0.000 1.100 85 I CA 1.796 62.946 61.300 -0.249 0.000 1.374 85 I CB -0.215 37.568 38.000 -0.362 0.000 1.057 85 I HN 0.489 nan 8.210 nan 0.000 0.413 86 E N 0.692 120.842 120.200 -0.082 0.000 2.265 86 E HA -0.207 4.139 4.350 -0.006 0.000 0.196 86 E C 2.120 178.710 176.600 -0.017 0.000 0.996 86 E CA 1.066 57.477 56.400 0.017 0.000 0.832 86 E CB 0.068 29.789 29.700 0.035 0.000 0.756 86 E HN 0.462 nan 8.360 nan 0.000 0.491 87 M N -0.034 119.490 119.600 -0.127 0.000 2.465 87 M HA 0.204 4.680 4.480 -0.006 0.000 0.249 87 M C 0.556 176.914 176.300 0.096 0.000 1.130 87 M CA -0.162 55.109 55.300 -0.047 0.000 1.067 87 M CB 0.695 33.228 32.600 -0.110 0.000 1.394 87 M HN -0.001 nan 8.290 nan 0.000 0.483 88 A N 1.149 123.989 122.820 0.033 0.000 2.462 88 A HA 0.091 4.407 4.320 -0.006 0.000 0.243 88 A C 0.616 178.284 177.584 0.140 0.000 1.076 88 A CA 0.062 52.233 52.037 0.223 0.000 0.773 88 A CB 0.202 19.312 19.000 0.183 0.000 1.010 88 A HN 0.479 nan 8.150 nan 0.000 0.493 89 E N 1.672 121.960 120.200 0.145 0.000 2.498 89 E HA 0.140 4.487 4.350 -0.006 0.000 0.203 89 E C 1.014 177.595 176.600 -0.032 0.000 1.013 89 E CA 0.109 56.515 56.400 0.010 0.000 0.927 89 E CB 0.640 30.361 29.700 0.035 0.000 1.012 89 E HN 0.813 nan 8.360 nan 0.000 0.482 90 G N 1.169 109.992 108.800 0.039 0.000 2.503 90 G HA2 -0.053 3.903 3.960 -0.006 0.000 0.257 90 G HA3 -0.053 3.903 3.960 -0.006 0.000 0.257 90 G C 0.414 175.297 174.900 -0.027 0.000 1.214 90 G CA -0.291 44.822 45.100 0.021 0.000 0.839 90 G HN 0.087 nan 8.290 nan 0.000 0.559 91 E N -0.136 120.007 120.200 -0.096 0.000 2.107 91 E HA -0.058 4.289 4.350 -0.006 0.000 0.191 91 E C -0.341 176.318 176.600 0.098 0.000 0.982 91 E CA 0.588 56.924 56.400 -0.108 0.000 0.809 91 E CB 0.019 29.509 29.700 -0.350 0.000 0.756 91 E HN 0.432 nan 8.360 nan 0.000 0.459 92 Y N 0.252 120.559 120.300 0.012 0.000 2.409 92 Y HA 0.385 4.931 4.550 -0.007 0.000 0.339 92 Y C 0.179 176.015 175.900 -0.107 0.000 1.033 92 Y CA -1.631 56.434 58.100 -0.058 0.000 1.094 92 Y CB 1.113 39.513 38.460 -0.101 0.000 1.210 92 Y HN -0.083 nan 8.280 nan 0.000 0.456 93 I N 2.053 122.547 120.570 -0.127 0.000 2.474 93 I HA 0.508 4.675 4.170 -0.006 0.000 0.294 93 I C 0.109 175.895 176.117 -0.552 0.000 1.005 93 I CA -0.543 60.549 61.300 -0.347 0.000 1.113 93 I CB 1.656 39.367 38.000 -0.481 0.000 1.289 93 I HN 0.573 nan 8.210 nan 0.000 0.436 94 T N 5.480 119.738 114.554 -0.494 0.000 2.894 94 T HA 0.672 5.019 4.350 -0.006 0.000 0.309 94 T C -1.578 172.862 174.700 -0.433 0.000 1.208 94 T CA -0.318 61.533 62.100 -0.416 0.000 1.016 94 T CB 1.046 69.837 68.868 -0.128 0.000 1.192 94 T HN 0.240 nan 8.240 nan 0.000 0.491 95 Y N 1.017 121.465 120.300 0.247 0.000 2.409 95 Y HA 0.802 5.348 4.550 -0.007 0.000 0.339 95 Y C 0.452 176.566 175.900 0.357 0.000 1.033 95 Y CA -0.843 57.422 58.100 0.275 0.000 1.094 95 Y CB 2.003 40.638 38.460 0.291 0.000 1.210 95 Y HN 0.859 nan 8.280 nan 0.000 0.456 96 A N 1.002 124.033 122.820 0.352 0.000 2.527 96 A HA 0.906 5.222 4.320 -0.006 0.000 0.293 96 A C -0.513 177.103 177.584 0.053 0.000 1.117 96 A CA -0.530 51.597 52.037 0.150 0.000 0.723 96 A CB 1.423 20.309 19.000 -0.190 0.000 1.313 96 A HN 0.750 nan 8.150 nan 0.000 0.411 97 T N -2.282 112.245 114.554 -0.046 0.000 2.888 97 T HA 0.540 4.886 4.350 -0.006 0.000 0.288 97 T C -0.085 174.564 174.700 -0.086 0.000 1.063 97 T CA 0.107 62.138 62.100 -0.114 0.000 1.010 97 T CB 1.472 70.199 68.868 -0.236 0.000 1.214 97 T HN 0.585 nan 8.240 nan 0.000 0.533 98 D N -0.332 120.026 120.400 -0.070 0.000 2.363 98 D HA 0.028 4.664 4.640 -0.006 0.000 0.226 98 D C 0.554 176.847 176.300 -0.011 0.000 1.020 98 D CA 0.311 54.293 54.000 -0.030 0.000 0.892 98 D CB -0.240 40.562 40.800 0.003 0.000 0.900 98 D HN 0.732 nan 8.370 nan 0.000 0.531 99 D N -1.177 119.185 120.400 -0.063 0.000 2.620 99 D HA 0.044 4.680 4.640 -0.006 0.000 0.260 99 D C -0.339 175.955 176.300 -0.010 0.000 1.367 99 D CA -0.611 53.349 54.000 -0.068 0.000 0.805 99 D CB -0.725 39.861 40.800 -0.356 0.000 1.096 99 D HN 0.061 nan 8.370 nan 0.000 0.488 100 N N 0.931 119.635 118.700 0.007 0.000 2.269 100 N HA 0.298 5.034 4.740 -0.006 0.000 0.304 100 N C -1.213 174.347 175.510 0.083 0.000 1.072 100 N CA -0.427 52.654 53.050 0.052 0.000 0.802 100 N CB 1.659 40.175 38.487 0.048 0.000 1.348 100 N HN -0.140 nan 8.380 nan 0.000 0.484 101 I N 3.382 124.037 120.570 0.142 0.000 2.404 101 I HA 0.287 4.453 4.170 -0.006 0.000 0.293 101 I C -0.420 175.859 176.117 0.270 0.000 0.992 101 I CA -0.618 60.779 61.300 0.161 0.000 1.149 101 I CB 0.506 38.623 38.000 0.195 0.000 1.315 101 I HN 0.438 nan 8.210 nan 0.000 0.446 102 Y N 5.169 125.490 120.300 0.035 0.000 2.319 102 Y HA 0.286 4.832 4.550 -0.006 0.000 0.328 102 Y C 0.812 176.735 175.900 0.038 0.000 1.133 102 Y CA -0.973 57.142 58.100 0.025 0.000 1.265 102 Y CB 0.739 39.194 38.460 -0.008 0.000 1.218 102 Y HN 0.355 nan 8.280 nan 0.000 0.508 103 M N 5.496 125.181 119.600 0.142 0.000 2.232 103 M HA 0.096 4.573 4.480 -0.006 0.000 0.321 103 M C -1.240 175.121 176.300 0.100 0.000 1.101 103 M CA -1.836 53.526 55.300 0.103 0.000 1.181 103 M CB 0.086 32.721 32.600 0.059 0.000 1.432 103 M HN 0.309 nan 8.290 nan 0.000 0.457 104 P HA -0.120 nan 4.420 nan 0.000 0.219 104 P C 0.211 177.567 177.300 0.093 0.000 1.146 104 P CA 1.365 64.525 63.100 0.100 0.000 0.808 104 P CB 0.253 32.006 31.700 0.088 0.000 0.779 105 D N -2.102 118.338 120.400 0.066 0.000 2.402 105 D HA 0.075 4.711 4.640 -0.006 0.000 0.216 105 D C 1.718 178.030 176.300 0.019 0.000 1.128 105 D CA -0.063 53.973 54.000 0.060 0.000 0.833 105 D CB -0.145 40.681 40.800 0.045 0.000 0.971 105 D HN 0.088 nan 8.370 nan 0.000 0.503 106 R N 0.734 121.224 120.500 -0.017 0.000 2.097 106 R HA -0.129 4.207 4.340 -0.006 0.000 0.236 106 R C 1.984 178.205 176.300 -0.130 0.000 1.135 106 R CA 1.196 57.226 56.100 -0.117 0.000 0.934 106 R CB -0.233 29.906 30.300 -0.269 0.000 0.846 106 R HN 0.142 nan 8.270 nan 0.000 0.431 107 L N 0.580 121.756 121.223 -0.078 0.000 2.046 107 L HA -0.193 4.143 4.340 -0.006 0.000 0.208 107 L C 2.575 179.358 176.870 -0.144 0.000 1.077 107 L CA 0.623 55.408 54.840 -0.091 0.000 0.747 107 L CB -0.560 41.533 42.059 0.057 0.000 0.896 107 L HN 0.296 nan 8.230 nan 0.000 0.432 108 L N 0.321 121.561 121.223 0.028 0.000 1.989 108 L HA -0.241 4.095 4.340 -0.006 0.000 0.211 108 L C 2.528 179.372 176.870 -0.043 0.000 1.071 108 L CA 1.928 56.798 54.840 0.051 0.000 0.749 108 L CB -0.525 41.627 42.059 0.156 0.000 0.890 108 L HN 0.089 nan 8.230 nan 0.000 0.431 109 K N -1.333 119.043 120.400 -0.041 0.000 2.097 109 K HA -0.142 4.174 4.320 -0.006 0.000 0.206 109 K C 2.045 178.586 176.600 -0.098 0.000 1.049 109 K CA 1.864 58.118 56.287 -0.056 0.000 0.933 109 K CB -0.207 32.264 32.500 -0.049 0.000 0.717 109 K HN 0.378 nan 8.250 nan 0.000 0.442 110 M N 0.044 119.559 119.600 -0.141 0.000 2.236 110 M HA -0.118 4.358 4.480 -0.006 0.000 0.266 110 M C 2.146 178.320 176.300 -0.209 0.000 1.070 110 M CA 1.038 56.230 55.300 -0.179 0.000 1.137 110 M CB -0.001 32.480 32.600 -0.198 0.000 1.378 110 M HN -0.073 nan 8.290 nan 0.000 0.426 111 V N 0.391 120.173 119.914 -0.219 0.000 2.343 111 V HA -0.249 3.867 4.120 -0.006 0.000 0.247 111 V C 2.296 178.357 176.094 -0.056 0.000 1.051 111 V CA 1.788 63.997 62.300 -0.152 0.000 1.036 111 V CB -0.649 30.882 31.823 -0.487 0.000 0.654 111 V HN 0.424 nan 8.190 nan 0.000 0.451 112 R N -0.294 120.165 120.500 -0.070 0.000 2.092 112 R HA -0.191 4.145 4.340 -0.006 0.000 0.231 112 R C 2.361 178.648 176.300 -0.022 0.000 1.119 112 R CA 1.594 57.683 56.100 -0.019 0.000 0.970 112 R CB -0.229 30.068 30.300 -0.005 0.000 0.864 112 R HN 0.492 nan 8.270 nan 0.000 0.440 113 E N 0.978 121.149 120.200 -0.048 0.000 2.047 113 E HA -0.132 4.214 4.350 -0.006 0.000 0.191 113 E C 1.754 178.337 176.600 -0.028 0.000 0.987 113 E CA 1.241 57.633 56.400 -0.013 0.000 0.799 113 E CB -0.149 29.508 29.700 -0.072 0.000 0.752 113 E HN 0.239 nan 8.360 nan 0.000 0.449 114 L N 0.430 121.557 121.223 -0.160 0.000 2.109 114 L HA -0.125 4.211 4.340 -0.006 0.000 0.207 114 L C 1.841 178.690 176.870 -0.035 0.000 1.086 114 L CA 1.125 55.823 54.840 -0.237 0.000 0.760 114 L CB -0.285 41.322 42.059 -0.753 0.000 0.910 114 L HN 0.125 nan 8.230 nan 0.000 0.437 115 D N -0.712 119.721 120.400 0.056 0.000 2.144 115 D HA -0.136 4.500 4.640 -0.006 0.000 0.200 115 D C 2.105 178.403 176.300 -0.003 0.000 0.978 115 D CA 1.402 55.459 54.000 0.094 0.000 0.833 115 D CB 0.004 40.859 40.800 0.092 0.000 0.961 115 D HN 0.214 nan 8.370 nan 0.000 0.470 116 T N -0.582 113.933 114.554 -0.064 0.000 3.014 116 T HA -0.026 4.320 4.350 -0.006 0.000 0.263 116 T C 0.550 175.008 174.700 -0.404 0.000 1.078 116 T CA 0.532 62.505 62.100 -0.212 0.000 1.135 116 T CB 0.168 68.891 68.868 -0.242 0.000 0.895 116 T HN 0.214 nan 8.240 nan 0.000 0.480 117 H N 1.238 120.255 119.070 -0.088 0.000 2.645 117 H HA 0.212 4.764 4.556 -0.007 0.000 0.257 117 H C -1.911 173.344 175.328 -0.123 0.000 1.269 117 H CA -2.012 53.962 56.048 -0.125 0.000 1.409 117 H CB 1.576 31.217 29.762 -0.202 0.000 1.434 117 H HN 0.136 nan 8.280 nan 0.000 0.505 118 P HA -0.171 nan 4.420 nan 0.000 0.222 118 P C 1.309 178.609 177.300 -0.000 0.000 1.147 118 P CA 1.010 64.115 63.100 0.008 0.000 0.790 118 P CB 0.466 32.174 31.700 0.013 0.000 0.780 119 E N 0.972 121.161 120.200 -0.018 0.000 2.427 119 E HA -0.072 4.274 4.350 -0.006 0.000 0.196 119 E C 0.235 176.753 176.600 -0.138 0.000 1.028 119 E CA 0.559 56.939 56.400 -0.033 0.000 0.864 119 E CB -0.326 29.364 29.700 -0.017 0.000 0.813 119 E HN 0.245 nan 8.360 nan 0.000 0.514 120 K N 0.420 120.653 120.400 -0.277 0.000 2.227 120 K HA 0.452 4.769 4.320 -0.006 0.000 0.280 120 K C 0.203 176.700 176.600 -0.171 0.000 1.041 120 K CA 0.273 56.281 56.287 -0.465 0.000 0.905 120 K CB 1.681 33.763 32.500 -0.697 0.000 1.068 120 K HN 0.068 nan 8.250 nan 0.000 0.470 121 A N 3.023 125.806 122.820 -0.062 0.000 2.108 121 A HA 0.174 4.491 4.320 -0.006 0.000 0.206 121 A C 0.147 177.585 177.584 -0.243 0.000 1.212 121 A CA 0.238 52.184 52.037 -0.153 0.000 0.843 121 A CB 0.736 19.608 19.000 -0.215 0.000 0.902 121 A HN 0.382 nan 8.150 nan 0.000 0.477 122 V N 2.058 121.838 119.914 -0.222 0.000 2.531 122 V HA 0.516 4.633 4.120 -0.006 0.000 0.301 122 V C -0.571 175.403 176.094 -0.200 0.000 1.034 122 V CA -0.551 61.535 62.300 -0.356 0.000 0.865 122 V CB 1.349 32.677 31.823 -0.824 0.000 0.995 122 V HN 0.458 nan 8.190 nan 0.000 0.424 123 I N 2.626 123.094 120.570 -0.169 0.000 2.846 123 I HA 0.916 5.082 4.170 -0.006 0.000 0.307 123 I C -1.129 175.019 176.117 0.052 0.000 1.053 123 I CA -1.060 60.214 61.300 -0.045 0.000 1.050 123 I CB 2.397 40.327 38.000 -0.116 0.000 1.239 123 I HN 0.711 nan 8.210 nan 0.000 0.439 124 Y N 1.813 122.081 120.300 -0.054 0.000 2.504 124 Y HA 0.786 5.332 4.550 -0.007 0.000 0.344 124 Y C -0.522 175.367 175.900 -0.020 0.000 1.023 124 Y CA -0.826 57.265 58.100 -0.015 0.000 1.020 124 Y CB 1.071 39.565 38.460 0.057 0.000 1.282 124 Y HN 0.839 nan 8.280 nan 0.000 0.454 125 S N 2.600 118.292 115.700 -0.012 0.000 2.768 125 S HA 0.953 5.419 4.470 -0.006 0.000 0.300 125 S C -0.048 174.542 174.600 -0.017 0.000 1.122 125 S CA -0.408 57.722 58.200 -0.116 0.000 0.995 125 S CB 1.164 64.317 63.200 -0.079 0.000 1.195 125 S HN 1.366 nan 8.310 nan 0.000 0.547 126 A N 0.338 123.134 122.820 -0.040 0.000 2.287 126 A HA 0.742 5.058 4.320 -0.006 0.000 0.273 126 A C 0.182 177.778 177.584 0.021 0.000 1.091 126 A CA -0.483 51.560 52.037 0.011 0.000 0.817 126 A CB 0.556 19.545 19.000 -0.020 0.000 1.069 126 A HN 1.059 nan 8.150 nan 0.000 0.492 127 S N -0.639 115.075 115.700 0.023 0.000 2.549 127 S HA 0.611 5.077 4.470 -0.006 0.000 0.280 127 S C -0.917 173.655 174.600 -0.046 0.000 1.109 127 S CA -0.721 57.483 58.200 0.006 0.000 0.905 127 S CB 1.225 64.452 63.200 0.045 0.000 1.081 127 S HN 0.799 nan 8.310 nan 0.000 0.477 128 K N 1.731 122.073 120.400 -0.098 0.000 2.371 128 K HA 0.660 4.977 4.320 -0.006 0.000 0.251 128 K C -1.494 174.945 176.600 -0.269 0.000 0.934 128 K CA -0.440 55.721 56.287 -0.211 0.000 0.798 128 K CB 1.871 34.187 32.500 -0.307 0.000 1.204 128 K HN 0.603 nan 8.250 nan 0.000 0.427 129 T N 3.078 117.448 114.554 -0.308 0.000 2.840 129 T HA 0.340 4.687 4.350 -0.006 0.000 0.287 129 T C -1.508 172.985 174.700 -0.344 0.000 0.991 129 T CA -0.427 61.497 62.100 -0.292 0.000 0.964 129 T CB 0.282 69.025 68.868 -0.209 0.000 0.954 129 T HN 0.322 nan 8.240 nan 0.000 0.438 130 Y N 2.356 122.513 120.300 -0.238 0.000 2.328 130 Y HA 0.395 4.942 4.550 -0.005 0.000 0.337 130 Y C 0.584 176.459 175.900 -0.042 0.000 1.008 130 Y CA -0.743 57.301 58.100 -0.092 0.000 1.129 130 Y CB 0.658 39.041 38.460 -0.129 0.000 1.185 130 Y HN 0.640 nan 8.280 nan 0.000 0.476 131 H N 3.548 122.741 119.070 0.205 0.000 2.517 131 H HA 0.492 5.044 4.556 -0.007 0.000 0.317 131 H C -0.782 174.654 175.328 0.180 0.000 1.080 131 H CA -0.482 55.664 56.048 0.163 0.000 1.301 131 H CB 0.635 30.457 29.762 0.101 0.000 1.425 131 H HN 0.507 nan 8.280 nan 0.000 0.471 132 L N 3.197 124.583 121.223 0.270 0.000 2.325 132 L HA 0.498 4.834 4.340 -0.006 0.000 0.278 132 L C 0.210 177.167 176.870 0.145 0.000 1.023 132 L CA -0.518 54.438 54.840 0.194 0.000 0.811 132 L CB 1.496 43.658 42.059 0.171 0.000 1.249 132 L HN 0.784 nan 8.230 nan 0.000 0.431 138 I N 1.937 122.563 120.570 0.094 0.000 2.416 138 I HA 0.053 4.219 4.170 -0.006 0.000 0.288 138 I C 1.608 177.806 176.117 0.134 0.000 1.051 138 I CA 0.061 61.455 61.300 0.156 0.000 1.375 138 I CB 1.517 39.635 38.000 0.196 0.000 1.407 138 I HN 0.270 nan 8.210 nan 0.000 0.516 139 V N 4.317 124.320 119.914 0.147 0.000 3.431 139 V HA 0.320 4.436 4.120 -0.006 0.000 0.253 139 V C 0.518 176.658 176.094 0.076 0.000 1.184 139 V CA 0.815 63.171 62.300 0.094 0.000 1.104 139 V CB -0.077 31.790 31.823 0.074 0.000 0.799 139 V HN 0.784 nan 8.190 nan 0.000 0.462 140 K N 0.070 120.549 120.400 0.131 0.000 2.562 140 K HA 0.522 4.838 4.320 -0.006 0.000 0.267 140 K C -1.589 175.133 176.600 0.203 0.000 0.938 140 K CA -0.469 55.865 56.287 0.079 0.000 0.840 140 K CB 2.382 34.796 32.500 -0.142 0.000 1.390 140 K HN 0.374 nan 8.250 nan 0.000 0.428 141 E N 1.485 121.753 120.200 0.114 0.000 2.244 141 E HA 0.281 4.627 4.350 -0.006 0.000 0.260 141 E C -1.456 175.141 176.600 -0.004 0.000 0.884 141 E CA -0.678 55.742 56.400 0.033 0.000 0.777 141 E CB 2.347 32.024 29.700 -0.038 0.000 1.197 141 E HN 0.384 nan 8.360 nan 0.000 0.416 142 T N 1.680 116.231 114.554 -0.005 0.000 2.859 142 T HA 0.473 4.819 4.350 -0.006 0.000 0.281 142 T C -0.498 174.159 174.700 -0.073 0.000 1.005 142 T CA -0.548 61.549 62.100 -0.004 0.000 1.025 142 T CB 1.467 70.383 68.868 0.080 0.000 0.977 142 T HN 0.085 nan 8.240 nan 0.000 0.458 143 V N 3.516 123.401 119.914 -0.048 0.000 2.588 143 V HA 0.481 4.597 4.120 -0.006 0.000 0.304 143 V C -0.250 175.837 176.094 -0.011 0.000 1.042 143 V CA -1.008 61.263 62.300 -0.049 0.000 0.877 143 V CB 1.976 33.768 31.823 -0.051 0.000 0.996 143 V HN 0.736 nan 8.190 nan 0.000 0.425 144 R N 5.636 126.139 120.500 0.005 0.000 2.215 144 R HA 0.409 4.745 4.340 -0.006 0.000 0.336 144 R C -2.574 173.759 176.300 0.054 0.000 0.996 144 R CA -1.540 54.581 56.100 0.035 0.000 0.847 144 R CB 1.690 32.022 30.300 0.053 0.000 1.127 144 R HN 0.479 nan 8.270 nan 0.000 0.465 145 P HA 0.138 nan 4.420 nan 0.000 0.274 145 P C -0.899 176.468 177.300 0.111 0.000 1.256 145 P CA -0.458 62.673 63.100 0.051 0.000 0.795 145 P CB 1.155 32.876 31.700 0.035 0.000 1.038 146 A N 0.372 123.207 122.820 0.025 0.000 3.030 146 A HA 0.564 4.880 4.320 -0.006 0.000 0.335 146 A C 0.644 178.155 177.584 -0.122 0.000 1.089 146 A CA -0.200 51.773 52.037 -0.106 0.000 0.807 146 A CB -0.272 18.471 19.000 -0.429 0.000 1.099 146 A HN 0.485 nan 8.150 nan 0.000 0.474 147 A N 1.028 123.850 122.820 0.004 0.000 2.167 147 A HA 0.409 4.725 4.320 -0.006 0.000 0.208 147 A C 0.763 178.349 177.584 0.004 0.000 1.198 147 A CA 0.798 52.828 52.037 -0.012 0.000 0.863 147 A CB 0.164 19.169 19.000 0.008 0.000 0.904 147 A HN 0.814 nan 8.150 nan 0.000 0.484 148 Q N -0.888 118.946 119.800 0.057 0.000 2.456 148 Q HA 0.654 4.991 4.340 -0.006 0.000 0.283 148 Q C -1.366 174.681 176.000 0.079 0.000 1.084 148 Q CA -0.924 54.907 55.803 0.046 0.000 0.801 148 Q CB 1.770 30.528 28.738 0.035 0.000 1.434 148 Q HN -0.090 nan 8.270 nan 0.000 0.419 149 V N 1.641 121.552 119.914 -0.005 0.000 2.585 149 V HA 0.258 4.374 4.120 -0.006 0.000 0.296 149 V C 0.111 176.141 176.094 -0.107 0.000 1.035 149 V CA 0.603 62.828 62.300 -0.126 0.000 1.084 149 V CB 0.893 32.552 31.823 -0.273 0.000 0.953 149 V HN 0.856 nan 8.190 nan 0.000 0.483 150 T N 4.183 118.634 114.554 -0.173 0.000 2.916 150 T HA 0.398 4.744 4.350 -0.006 0.000 0.298 150 T C -0.384 174.144 174.700 -0.288 0.000 1.031 150 T CA -0.469 61.529 62.100 -0.170 0.000 0.993 150 T CB 0.801 69.560 68.868 -0.181 0.000 1.045 150 T HN 0.621 nan 8.240 nan 0.000 0.454 151 W N 3.399 124.599 121.300 -0.166 0.000 3.353 151 W HA 0.395 5.051 4.660 -0.006 0.000 0.304 151 W C 1.041 177.424 176.519 -0.226 0.000 1.273 151 W CA -0.458 56.785 57.345 -0.170 0.000 1.773 151 W CB 0.232 29.600 29.460 -0.154 0.000 1.095 151 W HN 0.585 nan 8.180 nan 0.000 0.676 152 N N -0.131 118.510 118.700 -0.098 0.000 2.752 152 N HA 0.313 5.049 4.740 -0.006 0.000 0.260 152 N C 0.818 176.164 175.510 -0.275 0.000 1.562 152 N CA 0.044 53.010 53.050 -0.140 0.000 0.788 152 N CB 0.459 38.909 38.487 -0.062 0.000 1.192 152 N HN -0.054 nan 8.380 nan 0.000 0.503 153 A N 1.740 124.262 122.820 -0.497 0.000 2.016 153 A HA 0.166 4.483 4.320 -0.006 0.000 0.217 153 A C -1.667 175.745 177.584 -0.288 0.000 1.162 153 A CA 0.519 52.157 52.037 -0.665 0.000 0.662 153 A CB -0.638 17.404 19.000 -1.598 0.000 0.812 153 A HN 0.378 nan 8.150 nan 0.000 0.450 154 P HA 0.167 nan 4.420 nan 0.000 0.260 154 P C 0.362 177.651 177.300 -0.020 0.000 1.185 154 P CA 0.400 63.492 63.100 -0.013 0.000 0.763 154 P CB -0.143 31.578 31.700 0.035 0.000 0.776 155 c N 2.506 121.109 118.600 0.006 0.000 4.570 155 c HA -0.207 4.359 4.570 -0.006 0.000 0.280 155 c C 1.924 176.010 174.090 -0.005 0.000 1.622 155 c CA 1.055 57.389 56.329 0.008 0.000 1.837 155 c CB -2.771 39.742 42.510 0.005 0.000 1.869 155 c HN 0.680 nan 8.230 nan 0.000 0.686 156 A N -1.139 121.655 122.820 -0.043 0.000 2.085 156 A HA 0.571 4.888 4.320 -0.006 0.000 0.208 156 A C 0.548 178.095 177.584 -0.063 0.000 1.191 156 A CA 0.824 52.820 52.037 -0.068 0.000 0.799 156 A CB 0.135 19.055 19.000 -0.134 0.000 0.877 156 A HN 0.673 nan 8.150 nan 0.000 0.473 157 I N 0.352 120.887 120.570 -0.059 0.000 2.465 157 I HA 0.290 4.456 4.170 -0.006 0.000 0.291 157 I C -1.083 175.204 176.117 0.283 0.000 1.014 157 I CA -0.786 60.514 61.300 -0.000 0.000 1.093 157 I CB 1.974 39.782 38.000 -0.321 0.000 1.267 157 I HN 0.057 nan 8.210 nan 0.000 0.431 158 D N 2.623 123.194 120.400 0.284 0.000 2.329 158 D HA 0.096 4.732 4.640 -0.006 0.000 0.246 158 D C 1.252 177.894 176.300 0.569 0.000 1.111 158 D CA 0.241 54.447 54.000 0.342 0.000 0.941 158 D CB 0.897 41.833 40.800 0.227 0.000 1.169 158 D HN 0.542 nan 8.370 nan 0.000 0.441 159 H N 1.255 120.533 119.070 0.346 0.000 2.297 159 H HA -0.255 4.297 4.556 -0.006 0.000 0.289 159 H C 1.305 176.917 175.328 0.475 0.000 1.105 159 H CA 2.274 58.546 56.048 0.374 0.000 1.219 159 H CB 0.021 29.876 29.762 0.156 0.000 1.351 159 H HN 0.438 nan 8.280 nan 0.000 0.481 160 C N 0.438 120.070 119.300 0.554 0.000 2.573 160 C HA 0.148 4.604 4.460 -0.006 0.000 0.273 160 C C 1.690 176.883 174.990 0.339 0.000 1.346 160 C CA 0.614 59.910 59.018 0.463 0.000 1.702 160 C CB -0.834 27.102 27.740 0.327 0.000 1.751 160 C HN 0.479 nan 8.230 nan 0.000 0.583 161 S N 0.126 116.027 115.700 0.336 0.000 2.575 161 S HA 0.240 4.706 4.470 -0.006 0.000 0.237 161 S C 0.339 175.071 174.600 0.219 0.000 0.975 161 S CA -0.096 58.239 58.200 0.226 0.000 0.960 161 S CB -0.012 63.331 63.200 0.239 0.000 0.822 161 S HN 0.548 nan 8.310 nan 0.000 0.472 162 V N -0.913 119.163 119.914 0.270 0.000 3.074 162 V HA 0.792 4.908 4.120 -0.006 0.000 0.314 162 V C -0.771 175.385 176.094 0.104 0.000 1.117 162 V CA -1.152 61.263 62.300 0.191 0.000 1.014 162 V CB 2.156 34.110 31.823 0.218 0.000 1.057 162 V HN 0.292 nan 8.190 nan 0.000 0.438 163 M N 3.217 122.806 119.600 -0.017 0.000 2.433 163 M HA 0.767 5.243 4.480 -0.006 0.000 0.290 163 M C -1.598 174.604 176.300 -0.163 0.000 1.173 163 M CA -0.242 54.970 55.300 -0.147 0.000 0.905 163 M CB 2.157 34.635 32.600 -0.203 0.000 1.692 163 M HN 1.280 nan 8.290 nan 0.000 0.462 164 H N 0.869 119.862 119.070 -0.128 0.000 3.008 164 H HA 0.624 5.177 4.556 -0.006 0.000 0.354 164 H C -1.507 173.765 175.328 -0.094 0.000 1.252 164 H CA -1.223 54.714 56.048 -0.186 0.000 1.117 164 H CB 0.922 30.570 29.762 -0.190 0.000 1.857 164 H HN 0.660 nan 8.280 nan 0.000 0.547 165 R N 0.334 120.870 120.500 0.060 0.000 2.643 165 R HA 0.003 4.339 4.340 -0.006 0.000 0.270 165 R C 0.159 176.640 176.300 0.300 0.000 1.061 165 R CA -0.237 55.986 56.100 0.204 0.000 1.107 165 R CB 0.257 30.641 30.300 0.139 0.000 0.999 165 R HN 0.698 nan 8.270 nan 0.000 0.460 166 Y N 2.100 122.508 120.300 0.179 0.000 2.256 166 Y HA -0.288 4.258 4.550 -0.007 0.000 0.288 166 Y C 2.354 178.334 175.900 0.134 0.000 1.155 166 Y CA 2.217 60.405 58.100 0.147 0.000 1.203 166 Y CB -0.028 38.481 38.460 0.082 0.000 0.980 166 Y HN 0.743 nan 8.280 nan 0.000 0.530 167 S N -1.403 114.451 115.700 0.256 0.000 2.442 167 S HA -0.170 4.296 4.470 -0.006 0.000 0.236 167 S C 1.948 176.587 174.600 0.065 0.000 1.007 167 S CA 1.225 59.527 58.200 0.170 0.000 0.965 167 S CB -1.162 62.144 63.200 0.176 0.000 0.773 167 S HN 0.253 nan 8.310 nan 0.000 0.504 168 V N 2.191 122.079 119.914 -0.044 0.000 2.392 168 V HA -0.155 3.961 4.120 -0.006 0.000 0.249 168 V C 2.497 178.581 176.094 -0.017 0.000 1.059 168 V CA 1.881 64.061 62.300 -0.200 0.000 1.051 168 V CB -0.857 30.633 31.823 -0.555 0.000 0.658 168 V HN 0.522 nan 8.190 nan 0.000 0.455 169 L N -0.544 120.650 121.223 -0.048 0.000 2.191 169 L HA -0.193 4.143 4.340 -0.006 0.000 0.212 169 L C 2.506 179.509 176.870 0.222 0.000 1.103 169 L CA 1.276 56.153 54.840 0.061 0.000 0.769 169 L CB -0.573 41.276 42.059 -0.351 0.000 0.908 169 L HN 0.334 nan 8.230 nan 0.000 0.438 170 E N 0.169 120.433 120.200 0.106 0.000 2.031 170 E HA -0.178 4.168 4.350 -0.006 0.000 0.193 170 E C 2.236 178.874 176.600 0.063 0.000 0.994 170 E CA 1.010 57.486 56.400 0.127 0.000 0.800 170 E CB -0.010 29.751 29.700 0.102 0.000 0.752 170 E HN 0.196 nan 8.360 nan 0.000 0.447 171 K N 0.327 120.726 120.400 -0.002 0.000 2.032 171 K HA -0.140 4.176 4.320 -0.006 0.000 0.209 171 K C 2.205 178.693 176.600 -0.188 0.000 1.048 171 K CA 1.169 57.305 56.287 -0.252 0.000 0.927 171 K CB -0.650 31.565 32.500 -0.474 0.000 0.712 171 K HN 0.075 nan 8.250 nan 0.000 0.441 172 V N 1.761 121.753 119.914 0.131 0.000 2.255 172 V HA -0.284 3.832 4.120 -0.006 0.000 0.247 172 V C 2.577 178.858 176.094 0.312 0.000 1.051 172 V CA 2.085 64.620 62.300 0.393 0.000 1.018 172 V CB -0.456 31.619 31.823 0.421 0.000 0.641 172 V HN 0.396 nan 8.190 nan 0.000 0.445 173 K N 0.107 120.618 120.400 0.185 0.000 2.057 173 K HA -0.264 4.052 4.320 -0.006 0.000 0.207 173 K C 2.228 178.833 176.600 0.008 0.000 1.049 173 K CA 2.007 58.300 56.287 0.011 0.000 0.931 173 K CB -0.210 32.197 32.500 -0.155 0.000 0.714 173 K HN 0.622 nan 8.250 nan 0.000 0.440 174 E N 0.754 120.949 120.200 -0.008 0.000 2.058 174 E HA -0.292 4.054 4.350 -0.006 0.000 0.194 174 E C 1.954 178.503 176.600 -0.084 0.000 0.997 174 E CA 1.694 58.063 56.400 -0.053 0.000 0.801 174 E CB -0.009 29.641 29.700 -0.084 0.000 0.746 174 E HN 0.252 nan 8.360 nan 0.000 0.450 175 K N -0.955 119.374 120.400 -0.119 0.000 2.062 175 K HA -0.075 4.241 4.320 -0.006 0.000 0.205 175 K C 1.366 177.724 176.600 -0.404 0.000 1.051 175 K CA 1.380 57.482 56.287 -0.307 0.000 0.941 175 K CB -0.024 32.201 32.500 -0.458 0.000 0.719 175 K HN 0.139 nan 8.250 nan 0.000 0.440 176 F N -1.069 118.896 119.950 0.024 0.000 2.704 176 F HA 0.332 4.856 4.527 -0.006 0.000 0.304 176 F C 1.374 177.167 175.800 -0.011 0.000 1.094 176 F CA 0.288 58.295 58.000 0.011 0.000 1.275 176 F CB 1.227 40.241 39.000 0.024 0.000 1.073 176 F HN 0.265 nan 8.300 nan 0.000 0.586 177 G N 0.638 109.490 108.800 0.088 0.000 2.176 177 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.253 177 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.253 177 G C 0.267 175.135 174.900 -0.053 0.000 0.979 177 G CA 0.320 45.427 45.100 0.012 0.000 0.641 177 G HN 0.698 nan 8.290 nan 0.000 0.530 178 S N -2.027 113.635 115.700 -0.063 0.000 2.636 178 S HA 0.741 5.207 4.470 -0.006 0.000 0.268 178 S C 0.254 174.728 174.600 -0.210 0.000 1.159 178 S CA -0.178 57.895 58.200 -0.211 0.000 0.815 178 S CB 1.045 64.214 63.200 -0.052 0.000 1.130 178 S HN 0.338 nan 8.310 nan 0.000 0.471 179 Y N -0.176 120.237 120.300 0.190 0.000 2.226 179 Y HA 0.442 4.989 4.550 -0.006 0.000 0.275 179 Y C 0.821 176.915 175.900 0.323 0.000 1.087 179 Y CA 0.266 58.536 58.100 0.283 0.000 1.086 179 Y CB -0.584 38.038 38.460 0.270 0.000 1.026 179 Y HN 0.600 nan 8.280 nan 0.000 0.484 180 W N 1.434 122.805 121.300 0.119 0.000 2.183 180 W HA 0.241 4.898 4.660 -0.006 0.000 0.348 180 W C -0.126 176.385 176.519 -0.013 0.000 1.257 180 W CA -0.635 56.700 57.345 -0.016 0.000 1.324 180 W CB 0.168 29.484 29.460 -0.240 0.000 1.144 180 W HN -0.064 nan 8.180 nan 0.000 0.622 181 D N 1.306 121.780 120.400 0.123 0.000 2.359 181 D HA 0.078 4.715 4.640 -0.006 0.000 0.230 181 D C 0.377 176.709 176.300 0.053 0.000 1.118 181 D CA 0.005 54.026 54.000 0.035 0.000 0.844 181 D CB 0.747 41.489 40.800 -0.095 0.000 1.059 181 D HN 0.491 nan 8.370 nan 0.000 0.493 182 E N 1.235 121.463 120.200 0.046 0.000 2.511 182 E HA -0.049 4.297 4.350 -0.006 0.000 0.196 182 E C 0.568 177.188 176.600 0.034 0.000 1.066 182 E CA 0.026 56.436 56.400 0.017 0.000 0.871 182 E CB 0.235 29.941 29.700 0.009 0.000 0.863 182 E HN 0.278 nan 8.360 nan 0.000 0.520 183 S N 2.200 117.944 115.700 0.072 0.000 2.546 183 S HA 0.009 4.475 4.470 -0.006 0.000 0.290 183 S C -1.513 173.138 174.600 0.085 0.000 1.290 183 S CA -1.289 56.962 58.200 0.084 0.000 1.069 183 S CB 0.753 64.037 63.200 0.139 0.000 0.846 183 S HN -0.043 nan 8.310 nan 0.000 0.495 184 P HA 0.100 nan 4.420 nan 0.000 0.237 184 P C 0.834 178.125 177.300 -0.015 0.000 1.178 184 P CA 0.559 63.675 63.100 0.027 0.000 0.766 184 P CB -0.160 31.525 31.700 -0.025 0.000 0.876 185 A N -1.034 121.732 122.820 -0.090 0.000 2.119 185 A HA 0.006 4.322 4.320 -0.006 0.000 0.217 185 A C 1.049 178.339 177.584 -0.491 0.000 1.153 185 A CA 0.687 52.553 52.037 -0.284 0.000 0.692 185 A CB -1.133 17.636 19.000 -0.385 0.000 0.799 185 A HN 0.107 nan 8.150 nan 0.000 0.458 186 F N -1.623 118.320 119.950 -0.011 0.000 2.923 186 F HA 0.261 4.784 4.527 -0.007 0.000 0.314 186 F C 1.033 176.863 175.800 0.049 0.000 1.196 186 F CA -1.096 56.894 58.000 -0.016 0.000 1.320 186 F CB -0.330 38.623 39.000 -0.078 0.000 0.953 186 F HN 0.387 nan 8.300 nan 0.000 0.505 187 Y N 1.349 121.708 120.300 0.097 0.000 2.163 187 Y HA -0.173 4.373 4.550 -0.007 0.000 0.288 187 Y C 2.266 178.329 175.900 0.271 0.000 1.136 187 Y CA 1.729 59.925 58.100 0.159 0.000 1.147 187 Y CB 0.128 38.663 38.460 0.125 0.000 0.987 187 Y HN -0.056 nan 8.280 nan 0.000 0.509 188 R N 1.029 121.608 120.500 0.131 0.000 2.115 188 R HA 0.003 4.340 4.340 -0.006 0.000 0.226 188 R C 1.090 177.410 176.300 0.033 0.000 1.100 188 R CA 1.726 57.850 56.100 0.040 0.000 0.980 188 R CB -0.912 29.460 30.300 0.120 0.000 0.875 188 R HN 0.647 nan 8.270 nan 0.000 0.445 189 I N -3.153 117.487 120.570 0.116 0.000 3.061 189 I HA 0.462 4.628 4.170 -0.006 0.000 0.341 189 I C 0.942 177.132 176.117 0.121 0.000 1.457 189 I CA -0.479 60.884 61.300 0.105 0.000 0.921 189 I CB 1.048 39.105 38.000 0.094 0.000 1.845 189 I HN -0.128 nan 8.210 nan 0.000 0.535 190 G N 2.157 111.101 108.800 0.240 0.000 2.432 190 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.219 190 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.219 190 G C 1.162 176.083 174.900 0.035 0.000 1.135 190 G CA 1.371 46.617 45.100 0.244 0.000 0.767 190 G HN 0.663 nan 8.290 nan 0.000 0.550 191 D N 1.681 122.089 120.400 0.013 0.000 2.144 191 D HA 0.010 4.646 4.640 -0.006 0.000 0.199 191 D C 2.479 178.221 176.300 -0.929 0.000 0.984 191 D CA 1.209 54.846 54.000 -0.604 0.000 0.834 191 D CB -0.918 39.646 40.800 -0.393 0.000 0.955 191 D HN 0.318 nan 8.370 nan 0.000 0.465 192 A N 0.553 123.114 122.820 -0.431 0.000 1.933 192 A HA -0.139 4.178 4.320 -0.006 0.000 0.218 192 A C 2.313 179.737 177.584 -0.267 0.000 1.175 192 A CA 1.878 53.752 52.037 -0.270 0.000 0.628 192 A CB -0.602 18.337 19.000 -0.102 0.000 0.814 192 A HN 0.176 nan 8.150 nan 0.000 0.444 193 R N -0.970 119.307 120.500 -0.371 0.000 2.092 193 R HA -0.068 4.268 4.340 -0.006 0.000 0.231 193 R C 1.725 177.811 176.300 -0.356 0.000 1.119 193 R CA 1.766 57.556 56.100 -0.517 0.000 0.970 193 R CB -0.924 28.863 30.300 -0.854 0.000 0.864 193 R HN 0.486 nan 8.270 nan 0.000 0.440 194 F N 0.015 119.562 119.950 -0.670 0.000 2.146 194 F HA -0.072 4.451 4.527 -0.006 0.000 0.298 194 F C 1.385 176.987 175.800 -0.329 0.000 1.096 194 F CA 1.200 58.735 58.000 -0.775 0.000 1.275 194 F CB -0.373 37.531 39.000 -1.828 0.000 1.008 194 F HN -0.037 nan 8.300 nan 0.000 0.480 195 F N -0.809 118.846 119.950 -0.491 0.000 2.171 195 F HA -0.148 4.375 4.527 -0.007 0.000 0.300 195 F C 2.195 177.843 175.800 -0.254 0.000 1.090 195 F CA 0.707 58.498 58.000 -0.348 0.000 1.293 195 F CB -1.899 36.941 39.000 -0.266 0.000 1.013 195 F HN 0.239 nan 8.300 nan 0.000 0.486 196 W N 1.742 122.917 121.300 -0.208 0.000 2.335 196 W HA -0.206 4.450 4.660 -0.007 0.000 0.311 196 W C 2.556 179.008 176.519 -0.111 0.000 1.213 196 W CA 2.196 59.437 57.345 -0.172 0.000 1.274 196 W CB -0.330 28.986 29.460 -0.241 0.000 1.148 196 W HN -0.134 nan 8.180 nan 0.000 0.498 197 R N -0.424 119.963 120.500 -0.188 0.000 2.073 197 R HA -0.168 4.168 4.340 -0.006 0.000 0.234 197 R C 2.008 178.210 176.300 -0.165 0.000 1.134 197 R CA 2.031 57.795 56.100 -0.559 0.000 0.952 197 R CB -1.195 28.644 30.300 -0.769 0.000 0.850 197 R HN 0.159 nan 8.270 nan 0.000 0.433 198 V N 1.730 121.517 119.914 -0.213 0.000 2.332 198 V HA -0.268 3.848 4.120 -0.006 0.000 0.248 198 V C 1.542 177.738 176.094 0.169 0.000 1.055 198 V CA 1.899 64.200 62.300 0.002 0.000 1.038 198 V CB -0.662 31.042 31.823 -0.198 0.000 0.651 198 V HN 0.425 nan 8.190 nan 0.000 0.450 199 N N -1.093 117.645 118.700 0.063 0.000 2.573 199 N HA -0.143 4.593 4.740 -0.006 0.000 0.187 199 N C 1.569 177.050 175.510 -0.048 0.000 1.107 199 N CA 0.304 53.378 53.050 0.041 0.000 0.918 199 N CB -0.099 38.339 38.487 -0.082 0.000 0.966 199 N HN 0.593 nan 8.380 nan 0.000 0.448 200 H N -1.227 117.595 119.070 -0.414 0.000 2.457 200 H HA -0.032 4.521 4.556 -0.006 0.000 0.294 200 H C 0.657 175.492 175.328 -0.823 0.000 1.064 200 H CA 1.275 56.860 56.048 -0.771 0.000 1.330 200 H CB 0.179 29.246 29.762 -1.157 0.000 1.395 200 H HN 0.285 nan 8.280 nan 0.000 0.541 201 F N -3.044 116.991 119.950 0.140 0.000 2.778 201 F HA 0.274 4.797 4.527 -0.007 0.000 0.314 201 F C -0.477 175.117 175.800 -0.344 0.000 1.073 201 F CA -0.477 57.446 58.000 -0.129 0.000 1.218 201 F CB 0.596 39.341 39.000 -0.426 0.000 1.037 201 F HN -0.145 nan 8.300 nan 0.000 0.594 202 Y N 0.825 121.206 120.300 0.135 0.000 2.524 202 Y HA 0.529 5.075 4.550 -0.006 0.000 0.347 202 Y C -2.674 172.759 175.900 -0.778 0.000 1.005 202 Y CA -3.090 54.856 58.100 -0.257 0.000 1.025 202 Y CB 1.645 40.018 38.460 -0.145 0.000 1.275 202 Y HN -0.333 nan 8.280 nan 0.000 0.460 203 P HA 0.322 nan 4.420 nan 0.000 0.280 203 P C -1.206 175.847 177.300 -0.411 0.000 1.272 203 P CA -0.397 61.980 63.100 -1.206 0.000 0.819 203 P CB 1.301 31.962 31.700 -1.733 0.000 1.122 204 F N 0.167 119.767 119.950 -0.584 0.000 2.415 204 F HA 0.357 4.880 4.527 -0.007 0.000 0.348 204 F C 0.350 176.054 175.800 -0.160 0.000 1.119 204 F CA -0.327 57.495 58.000 -0.297 0.000 1.069 204 F CB 0.376 39.148 39.000 -0.379 0.000 1.124 204 F HN 0.163 nan 8.300 nan 0.000 0.472 205 Y N 4.544 124.903 120.300 0.098 0.000 2.320 205 Y HA 0.369 4.915 4.550 -0.007 0.000 0.334 205 Y C -2.031 173.805 175.900 -0.106 0.000 1.055 205 Y CA -2.379 55.720 58.100 -0.002 0.000 1.143 205 Y CB 0.911 39.296 38.460 -0.125 0.000 1.193 205 Y HN 0.351 nan 8.280 nan 0.000 0.477 206 P HA 0.206 nan 4.420 nan 0.000 0.282 206 P C -1.069 176.015 177.300 -0.359 0.000 1.249 206 P CA -0.396 62.336 63.100 -0.614 0.000 0.806 206 P CB 1.851 33.263 31.700 -0.480 0.000 0.984 207 L N 2.553 123.535 121.223 -0.402 0.000 2.388 207 L HA 0.325 4.661 4.340 -0.006 0.000 0.267 207 L C -0.145 176.599 176.870 -0.211 0.000 0.995 207 L CA -0.622 54.081 54.840 -0.229 0.000 0.864 207 L CB 0.990 42.940 42.059 -0.181 0.000 1.216 207 L HN 0.189 nan 8.230 nan 0.000 0.430 208 D N 4.778 125.084 120.400 -0.157 0.000 2.671 208 D HA 0.165 4.801 4.640 -0.006 0.000 0.228 208 D C -0.546 175.707 176.300 -0.079 0.000 1.102 208 D CA 0.539 54.468 54.000 -0.119 0.000 1.044 208 D CB 0.146 40.892 40.800 -0.089 0.000 1.113 208 D HN 0.563 nan 8.370 nan 0.000 0.480 209 E N 0.515 120.667 120.200 -0.080 0.000 2.343 209 E HA 0.159 4.505 4.350 -0.006 0.000 0.278 209 E C -0.826 175.746 176.600 -0.047 0.000 0.910 209 E CA -0.723 55.646 56.400 -0.053 0.000 0.757 209 E CB 1.516 31.186 29.700 -0.049 0.000 1.218 209 E HN 0.171 nan 8.360 nan 0.000 0.435 210 E N 2.822 123.004 120.200 -0.030 0.000 1.932 210 E HA 0.097 4.443 4.350 -0.006 0.000 0.275 210 E C 0.365 176.954 176.600 -0.018 0.000 1.159 210 E CA 0.144 56.529 56.400 -0.025 0.000 0.905 210 E CB 0.394 30.080 29.700 -0.023 0.000 1.059 210 E HN 0.339 nan 8.360 nan 0.000 0.400 211 L N 2.517 123.722 121.223 -0.030 0.000 2.693 211 L HA 0.148 4.484 4.340 -0.006 0.000 0.235 211 L C 0.464 177.312 176.870 -0.036 0.000 1.127 211 L CA 0.061 54.875 54.840 -0.045 0.000 0.914 211 L CB 0.030 42.035 42.059 -0.091 0.000 1.193 211 L HN 0.464 nan 8.230 nan 0.000 0.502 212 D N 0.046 120.447 120.400 0.002 0.000 2.645 212 D HA 0.463 5.099 4.640 -0.006 0.000 0.228 212 D C -1.318 175.007 176.300 0.042 0.000 1.148 212 D CA -0.565 53.471 54.000 0.060 0.000 0.860 212 D CB 3.288 44.150 40.800 0.102 0.000 1.548 212 D HN -0.176 nan 8.370 nan 0.000 0.460 213 L N 0.224 121.481 121.223 0.056 0.000 2.431 213 L HA 0.564 4.900 4.340 -0.006 0.000 0.266 213 L C -1.944 174.903 176.870 -0.038 0.000 0.978 213 L CA -0.417 54.412 54.840 -0.018 0.000 0.822 213 L CB 1.962 44.038 42.059 0.027 0.000 1.310 213 L HN 0.432 nan 8.230 nan 0.000 0.409 214 N N 3.682 122.301 118.700 -0.135 0.000 2.269 214 N HA 0.423 5.159 4.740 -0.006 0.000 0.304 214 N C -1.753 173.624 175.510 -0.221 0.000 1.072 214 N CA -0.282 52.705 53.050 -0.105 0.000 0.802 214 N CB 1.968 40.403 38.487 -0.086 0.000 1.348 214 N HN 0.561 nan 8.380 nan 0.000 0.484 215 Y N 1.339 121.690 120.300 0.085 0.000 2.328 215 Y HA 0.474 5.022 4.550 -0.004 0.000 0.337 215 Y C 0.410 176.334 175.900 0.040 0.000 0.966 215 Y CA -0.870 57.298 58.100 0.113 0.000 1.136 215 Y CB 1.201 39.766 38.460 0.175 0.000 1.170 215 Y HN 0.350 nan 8.280 nan 0.000 0.470 216 I N 0.716 121.345 120.570 0.099 0.000 2.436 216 I HA 0.788 4.954 4.170 -0.006 0.000 0.289 216 I C -0.451 175.740 176.117 0.124 0.000 1.010 216 I CA -0.533 60.791 61.300 0.039 0.000 1.098 216 I CB 2.039 39.978 38.000 -0.103 0.000 1.266 216 I HN 0.513 nan 8.210 nan 0.000 0.434 233 F N 3.152 123.084 119.950 -0.029 0.000 2.051 233 F HA -0.110 4.413 4.527 -0.006 0.000 0.296 233 F C 2.032 177.773 175.800 -0.098 0.000 1.122 233 F CA 2.141 60.102 58.000 -0.065 0.000 1.201 233 F CB -0.199 38.766 39.000 -0.058 0.000 0.978 233 F HN -0.070 nan 8.300 nan 0.000 0.472 234 V N 2.393 122.247 119.914 -0.099 0.000 2.332 234 V HA -0.330 3.786 4.120 -0.006 0.000 0.248 234 V C 2.541 178.504 176.094 -0.218 0.000 1.055 234 V CA 2.351 64.530 62.300 -0.201 0.000 1.038 234 V CB -1.102 30.719 31.823 -0.004 0.000 0.651 234 V HN 0.475 nan 8.190 nan 0.000 0.450 235 R N 0.537 120.957 120.500 -0.133 0.000 2.285 235 R HA -0.066 4.270 4.340 -0.006 0.000 0.213 235 R C 1.394 177.603 176.300 -0.151 0.000 1.068 235 R CA 1.547 57.579 56.100 -0.113 0.000 1.004 235 R CB -0.470 29.794 30.300 -0.060 0.000 0.873 235 R HN 0.490 nan 8.270 nan 0.000 0.467 236 N N 0.583 119.149 118.700 -0.223 0.000 2.236 236 N HA 0.145 4.882 4.740 -0.006 0.000 0.196 236 N C -0.071 175.277 175.510 -0.269 0.000 1.114 236 N CA 0.015 52.937 53.050 -0.213 0.000 0.859 236 N CB 0.484 38.865 38.487 -0.176 0.000 0.982 236 N HN 0.166 nan 8.380 nan 0.000 0.493 237 L N 1.930 122.936 121.223 -0.361 0.000 2.418 237 L HA 0.319 4.655 4.340 -0.006 0.000 0.265 237 L C -1.761 174.989 176.870 -0.200 0.000 1.143 237 L CA -1.529 53.114 54.840 -0.328 0.000 0.809 237 L CB 0.150 41.969 42.059 -0.399 0.000 1.124 237 L HN -0.088 nan 8.230 nan 0.000 0.456 238 P HA 0.269 nan 4.420 nan 0.000 0.277 238 P C -2.642 174.582 177.300 -0.127 0.000 1.276 238 P CA -1.679 61.344 63.100 -0.127 0.000 0.788 238 P CB -0.543 31.088 31.700 -0.115 0.000 1.114 239 P HA 0.101 nan 4.420 nan 0.000 0.266 239 P C -0.348 176.859 177.300 -0.155 0.000 1.215 239 P CA 0.238 63.269 63.100 -0.115 0.000 0.763 239 P CB 0.047 31.686 31.700 -0.102 0.000 0.806 240 Q N 3.286 123.005 119.800 -0.135 0.000 2.304 240 Q HA 0.180 4.516 4.340 -0.006 0.000 0.260 240 Q C 0.435 176.295 176.000 -0.233 0.000 0.965 240 Q CA 0.239 55.940 55.803 -0.171 0.000 0.898 240 Q CB 0.812 29.512 28.738 -0.063 0.000 1.196 240 Q HN 0.393 nan 8.270 nan 0.000 0.402 241 R N 1.837 122.071 120.500 -0.444 0.000 2.615 241 R HA 0.180 4.516 4.340 -0.006 0.000 0.270 241 R C 0.300 176.496 176.300 -0.173 0.000 1.081 241 R CA -0.268 55.582 56.100 -0.416 0.000 1.154 241 R CB 0.463 30.258 30.300 -0.842 0.000 1.063 241 R HN 0.702 nan 8.270 nan 0.000 0.519 242 N N -0.802 117.860 118.700 -0.064 0.000 2.531 242 N HA 0.184 4.920 4.740 -0.006 0.000 0.290 242 N C 0.218 175.744 175.510 0.027 0.000 1.257 242 N CA -0.864 52.184 53.050 -0.005 0.000 0.863 242 N CB 0.362 38.838 38.487 -0.018 0.000 1.320 242 N HN 0.362 nan 8.380 nan 0.000 0.538 243 c N -0.359 118.254 118.600 0.022 0.000 2.413 243 c HA -0.027 4.539 4.570 -0.006 0.000 0.276 243 c C 2.492 176.588 174.090 0.010 0.000 1.236 243 c CA 0.572 56.910 56.329 0.016 0.000 1.735 243 c CB -1.132 41.386 42.510 0.012 0.000 2.031 243 c HN 0.656 nan 8.230 nan 0.000 0.474 244 R N 0.714 121.218 120.500 0.007 0.000 2.103 244 R HA -0.194 4.143 4.340 -0.006 0.000 0.242 244 R C 2.194 178.501 176.300 0.011 0.000 1.142 244 R CA 1.637 57.740 56.100 0.007 0.000 0.960 244 R CB -0.674 29.627 30.300 0.002 0.000 0.858 244 R HN 0.716 nan 8.270 nan 0.000 0.439 245 E N 1.070 121.272 120.200 0.003 0.000 2.058 245 E HA -0.187 4.159 4.350 -0.006 0.000 0.194 245 E C 2.096 178.698 176.600 0.003 0.000 0.997 245 E CA 1.061 57.461 56.400 0.001 0.000 0.801 245 E CB -0.026 29.666 29.700 -0.013 0.000 0.746 245 E HN 0.281 nan 8.360 nan 0.000 0.450 246 L N 0.102 121.306 121.223 -0.033 0.000 2.056 246 L HA -0.139 4.197 4.340 -0.006 0.000 0.207 246 L C 2.857 179.826 176.870 0.165 0.000 1.078 246 L CA 1.210 56.027 54.840 -0.038 0.000 0.749 246 L CB -0.414 41.578 42.059 -0.111 0.000 0.901 246 L HN 0.078 nan 8.230 nan 0.000 0.433 247 R N -0.245 120.305 120.500 0.083 0.000 2.075 247 R HA -0.116 4.220 4.340 -0.006 0.000 0.232 247 R C 2.223 178.559 176.300 0.060 0.000 1.126 247 R CA 0.918 57.057 56.100 0.066 0.000 0.963 247 R CB -0.207 30.106 30.300 0.022 0.000 0.858 247 R HN 0.321 nan 8.270 nan 0.000 0.435 248 E N 0.494 120.726 120.200 0.054 0.000 2.106 248 E HA -0.085 4.261 4.350 -0.006 0.000 0.192 248 E C 2.000 178.639 176.600 0.064 0.000 0.984 248 E CA 1.108 57.533 56.400 0.041 0.000 0.806 248 E CB -0.038 29.679 29.700 0.029 0.000 0.750 248 E HN 0.186 nan 8.360 nan 0.000 0.458 249 S N 0.854 116.637 115.700 0.139 0.000 2.406 249 S HA -0.005 4.462 4.470 -0.006 0.000 0.228 249 S C 2.093 176.751 174.600 0.096 0.000 1.020 249 S CA 0.503 58.815 58.200 0.187 0.000 0.965 249 S CB -0.030 63.395 63.200 0.375 0.000 0.798 249 S HN 0.186 nan 8.310 nan 0.000 0.488 250 L N 0.987 122.258 121.223 0.080 0.000 2.179 250 L HA 0.003 4.339 4.340 -0.006 0.000 0.208 250 L C 2.267 179.080 176.870 -0.095 0.000 1.096 250 L CA 0.925 55.707 54.840 -0.096 0.000 0.779 250 L CB -0.391 41.617 42.059 -0.085 0.000 0.922 250 L HN 0.232 nan 8.230 nan 0.000 0.443 251 K N 0.621 120.994 120.400 -0.044 0.000 2.057 251 K HA -0.229 4.087 4.320 -0.006 0.000 0.207 251 K C 2.096 178.650 176.600 -0.077 0.000 1.049 251 K CA 1.444 57.695 56.287 -0.060 0.000 0.931 251 K CB -0.150 32.330 32.500 -0.034 0.000 0.714 251 K HN 0.025 nan 8.250 nan 0.000 0.440 252 K N 1.708 122.074 120.400 -0.055 0.000 2.148 252 K HA -0.124 4.192 4.320 -0.006 0.000 0.204 252 K C 1.864 178.406 176.600 -0.097 0.000 1.050 252 K CA 0.900 57.153 56.287 -0.058 0.000 0.942 252 K CB -0.226 32.261 32.500 -0.021 0.000 0.724 252 K HN 0.037 nan 8.250 nan 0.000 0.446 253 L N 0.656 121.795 121.223 -0.139 0.000 2.217 253 L HA 0.197 4.533 4.340 -0.006 0.000 0.211 253 L C 0.726 177.451 176.870 -0.241 0.000 1.107 253 L CA 1.604 56.316 54.840 -0.214 0.000 0.783 253 L CB -0.815 41.039 42.059 -0.343 0.000 0.919 253 L HN 0.473 nan 8.230 nan 0.000 0.442 254 G N 0.222 108.884 108.800 -0.230 0.000 2.352 254 G HA2 -0.297 3.659 3.960 -0.006 0.000 0.283 254 G HA3 -0.297 3.659 3.960 -0.006 0.000 0.283 254 G C 0.685 175.359 174.900 -0.375 0.000 0.946 254 G CA 0.702 45.648 45.100 -0.255 0.000 1.317 254 G HN 0.281 nan 8.290 nan 0.000 0.478 255 M N -0.096 119.176 119.600 -0.548 0.000 2.510 255 M HA 0.222 4.698 4.480 -0.006 0.000 0.256 255 M C 1.393 176.946 176.300 -1.246 0.000 1.132 255 M CA 1.305 56.042 55.300 -0.938 0.000 1.105 255 M CB 0.021 31.864 32.600 -1.262 0.000 1.375 255 M HN 0.645 nan 8.290 nan 0.000 0.477 256 G N 0.000 108.277 108.800 -0.871 0.000 5.446 256 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 256 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 256 G CA 0.000 44.724 45.100 -0.626 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925