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 2xaa_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKAVQYTEIG SEPVVVDIPT PTPGPGEILL KVTAAGLCHS DIFVMDMPAA DATA SEQUENCE QYAYGLPLTL GHEGVGTVAE LGEGVTGFGV GDAVAVYGPW GCGACHACAR DATA SEQUENCE GRENYCTRAA DLGITPPGLG SPGSMAEYMI VDSARHLVPI GDLDPVAAAP DATA SEQUENCE LTDAGLTPYH AISRVLPLLG PGSTAVVIGV GGLGHVGIQI LRAVSAARVI DATA SEQUENCE AVDLDDDRLA LAREVGADAA VKSGAGAADA IRELTGGQGA TAVFDFVGAQ DATA SEQUENCE STIDTAQQVV AVDGHISVVG IHAGAHAKVG FFMIPFGASV VTPYWGTRSE DATA SEQUENCE LMEVVALARA GRLDIHTETF TLDEGPAAYR RLREGSIRGR GVVVP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.089 0.000 1.140 1 M CA 0.000 55.368 55.300 0.113 0.000 0.988 1 M CB 0.000 32.687 32.600 0.145 0.000 1.302 2 K N 3.026 123.476 120.400 0.084 0.000 2.143 2 K HA 0.883 5.204 4.320 0.002 0.000 0.272 2 K C -1.222 175.414 176.600 0.061 0.000 1.001 2 K CA -0.032 56.291 56.287 0.061 0.000 0.915 2 K CB 1.477 34.005 32.500 0.048 0.000 1.047 2 K HN 0.694 nan 8.250 nan 0.000 0.458 3 A N 2.664 125.517 122.820 0.055 0.000 2.604 3 A HA 0.455 4.777 4.320 0.002 0.000 0.295 3 A C -1.600 176.017 177.584 0.054 0.000 1.067 3 A CA -0.813 51.259 52.037 0.057 0.000 0.683 3 A CB 1.610 20.649 19.000 0.066 0.000 1.281 3 A HN 0.409 nan 8.150 nan 0.000 0.407 4 V N 1.818 121.767 119.914 0.060 0.000 2.370 4 V HA 0.513 4.634 4.120 0.002 0.000 0.279 4 V C 0.000 176.132 176.094 0.063 0.000 1.029 4 V CA -0.092 62.246 62.300 0.064 0.000 0.870 4 V CB 0.864 32.740 31.823 0.088 0.000 0.984 4 V HN 0.865 nan 8.190 nan 0.000 0.451 5 Q N 2.547 122.382 119.800 0.058 0.000 2.397 5 Q HA 0.440 4.782 4.340 0.002 0.000 0.275 5 Q C -1.495 174.567 176.000 0.104 0.000 1.090 5 Q CA -0.759 55.089 55.803 0.075 0.000 0.809 5 Q CB 3.326 32.102 28.738 0.064 0.000 1.362 5 Q HN 0.815 nan 8.270 nan 0.000 0.431 6 Y N 1.588 121.856 120.300 -0.053 0.000 2.365 6 Y HA 0.114 4.665 4.550 0.002 0.000 0.340 6 Y C 0.778 176.636 175.900 -0.071 0.000 1.016 6 Y CA 0.270 58.314 58.100 -0.093 0.000 1.196 6 Y CB 0.848 39.242 38.460 -0.109 0.000 1.167 6 Y HN 0.810 nan 8.280 nan 0.000 0.509 7 T N 0.156 114.579 114.554 -0.217 0.000 2.989 7 T HA 0.292 4.643 4.350 0.002 0.000 0.250 7 T C 0.013 174.497 174.700 -0.359 0.000 0.981 7 T CA -0.157 61.804 62.100 -0.232 0.000 0.980 7 T CB 0.364 69.175 68.868 -0.093 0.000 1.133 7 T HN 0.556 nan 8.240 nan 0.000 0.489 8 E N 1.010 120.940 120.200 -0.450 0.000 2.256 8 E HA 0.443 4.794 4.350 0.002 0.000 0.268 8 E C -0.782 175.514 176.600 -0.507 0.000 0.877 8 E CA -0.938 55.227 56.400 -0.391 0.000 0.757 8 E CB 1.998 31.583 29.700 -0.192 0.000 1.183 8 E HN 0.156 nan 8.360 nan 0.000 0.418 9 I N 2.183 122.485 120.570 -0.446 0.000 2.752 9 I HA -0.080 4.091 4.170 0.002 0.000 0.289 9 I C 1.580 177.631 176.117 -0.111 0.000 1.197 9 I CA 1.460 62.575 61.300 -0.307 0.000 1.432 9 I CB -0.392 37.482 38.000 -0.210 0.000 1.359 9 I HN 1.029 nan 8.210 nan 0.000 0.571 10 G N 4.727 113.534 108.800 0.012 0.000 2.220 10 G HA2 -0.269 3.692 3.960 0.002 0.000 0.269 10 G HA3 -0.269 3.692 3.960 0.002 0.000 0.269 10 G C 0.602 175.515 174.900 0.021 0.000 0.977 10 G CA 0.531 45.638 45.100 0.011 0.000 0.634 10 G HN 0.588 nan 8.290 nan 0.000 0.539 11 S N 0.783 116.507 115.700 0.041 0.000 2.652 11 S HA 0.505 4.976 4.470 0.002 0.000 0.270 11 S C 0.555 175.206 174.600 0.086 0.000 1.243 11 S CA -0.645 57.574 58.200 0.032 0.000 0.999 11 S CB 0.897 64.086 63.200 -0.018 0.000 0.973 11 S HN 0.433 nan 8.310 nan 0.000 0.544 12 E N 2.035 122.250 120.200 0.025 0.000 2.392 12 E HA 0.200 4.552 4.350 0.002 0.000 0.256 12 E C -2.233 174.385 176.600 0.030 0.000 1.145 12 E CA -1.453 54.944 56.400 -0.003 0.000 0.929 12 E CB -0.243 29.447 29.700 -0.017 0.000 0.998 12 E HN 0.355 nan 8.360 nan 0.000 0.442 13 P HA 0.104 nan 4.420 nan 0.000 0.276 13 P C -0.562 176.747 177.300 0.015 0.000 1.244 13 P CA -0.334 62.770 63.100 0.006 0.000 0.801 13 P CB 0.912 32.538 31.700 -0.124 0.000 1.006 14 V N -1.082 118.849 119.914 0.029 0.000 2.914 14 V HA 0.496 4.617 4.120 0.002 0.000 0.314 14 V C -0.241 175.871 176.094 0.030 0.000 1.084 14 V CA -1.139 61.175 62.300 0.024 0.000 0.963 14 V CB 1.755 33.587 31.823 0.015 0.000 1.025 14 V HN 0.224 nan 8.190 nan 0.000 0.432 15 V N 3.974 123.905 119.914 0.028 0.000 2.572 15 V HA 0.514 4.635 4.120 0.002 0.000 0.291 15 V C 0.520 176.631 176.094 0.029 0.000 1.039 15 V CA 0.624 62.943 62.300 0.031 0.000 1.055 15 V CB 0.866 32.707 31.823 0.029 0.000 0.969 15 V HN 1.216 nan 8.190 nan 0.000 0.482 16 V N 1.632 121.566 119.914 0.033 0.000 3.141 16 V HA 0.797 4.918 4.120 0.002 0.000 0.312 16 V C -1.166 174.949 176.094 0.035 0.000 1.157 16 V CA -0.941 61.378 62.300 0.031 0.000 1.041 16 V CB 2.438 34.280 31.823 0.032 0.000 1.071 16 V HN 0.753 nan 8.190 nan 0.000 0.441 17 D N 1.403 121.823 120.400 0.032 0.000 2.471 17 D HA 0.744 5.385 4.640 0.002 0.000 0.245 17 D C -0.847 175.473 176.300 0.034 0.000 1.116 17 D CA -0.164 53.857 54.000 0.035 0.000 0.853 17 D CB 1.325 42.143 40.800 0.029 0.000 1.123 17 D HN 0.965 nan 8.370 nan 0.000 0.540 18 I N 0.178 120.773 120.570 0.042 0.000 2.913 18 I HA 0.603 4.774 4.170 0.002 0.000 0.302 18 I C -2.741 173.402 176.117 0.042 0.000 1.246 18 I CA -2.525 58.799 61.300 0.039 0.000 1.010 18 I CB 1.485 39.510 38.000 0.042 0.000 1.259 18 I HN 0.062 nan 8.210 nan 0.000 0.434 19 P HA 0.026 nan 4.420 nan 0.000 0.261 19 P C -0.402 176.911 177.300 0.022 0.000 1.165 19 P CA 0.330 63.442 63.100 0.021 0.000 0.759 19 P CB 0.074 31.783 31.700 0.015 0.000 0.772 20 T N 6.414 120.965 114.554 -0.005 0.000 2.867 20 T HA 0.187 4.538 4.350 0.002 0.000 0.297 20 T C -1.626 173.042 174.700 -0.054 0.000 0.989 20 T CA -0.476 61.593 62.100 -0.053 0.000 1.159 20 T CB -0.425 68.327 68.868 -0.192 0.000 0.928 20 T HN 0.374 nan 8.240 nan 0.000 0.538 21 P HA 0.399 nan 4.420 nan 0.000 0.278 21 P C -0.672 176.606 177.300 -0.037 0.000 1.258 21 P CA -0.606 62.489 63.100 -0.008 0.000 0.811 21 P CB 0.700 32.422 31.700 0.036 0.000 1.063 22 T N -2.347 112.194 114.554 -0.020 0.000 2.887 22 T HA 0.601 4.952 4.350 0.002 0.000 0.288 22 T C -2.694 172.002 174.700 -0.007 0.000 1.021 22 T CA -2.121 59.964 62.100 -0.026 0.000 1.000 22 T CB 1.164 70.015 68.868 -0.029 0.000 1.034 22 T HN 0.264 nan 8.240 nan 0.000 0.467 23 P HA 0.351 nan 4.420 nan 0.000 0.287 23 P C 0.678 177.974 177.300 -0.006 0.000 1.281 23 P CA -0.090 63.007 63.100 -0.004 0.000 0.781 23 P CB 0.816 32.510 31.700 -0.009 0.000 0.903 24 G N 4.706 113.504 108.800 -0.004 0.000 2.647 24 G HA2 0.242 4.204 3.960 0.002 0.000 0.271 24 G HA3 0.242 4.204 3.960 0.002 0.000 0.271 24 G C -2.443 172.448 174.900 -0.014 0.000 1.300 24 G CA -0.935 44.162 45.100 -0.006 0.000 0.997 24 G HN 0.349 nan 8.290 nan 0.000 0.533 25 P HA 0.249 nan 4.420 nan 0.000 0.271 25 P C 0.923 178.204 177.300 -0.032 0.000 1.218 25 P CA 1.104 64.193 63.100 -0.019 0.000 0.780 25 P CB 1.024 32.716 31.700 -0.015 0.000 0.901 26 G N 0.792 109.570 108.800 -0.037 0.000 2.284 26 G HA2 -0.267 3.695 3.960 0.002 0.000 0.261 26 G HA3 -0.267 3.695 3.960 0.002 0.000 0.261 26 G C 0.120 174.972 174.900 -0.081 0.000 0.997 26 G CA 0.040 45.105 45.100 -0.059 0.000 0.621 26 G HN 0.585 nan 8.290 nan 0.000 0.534 27 E N -0.237 119.923 120.200 -0.067 0.000 2.349 27 E HA 0.619 4.970 4.350 0.002 0.000 0.262 27 E C -0.318 176.243 176.600 -0.065 0.000 1.088 27 E CA -0.406 55.948 56.400 -0.077 0.000 0.899 27 E CB 1.120 30.793 29.700 -0.046 0.000 1.044 27 E HN 0.303 nan 8.360 nan 0.000 0.420 28 I N 1.288 121.813 120.570 -0.076 0.000 2.689 28 I HA 0.258 4.430 4.170 0.002 0.000 0.299 28 I C -1.076 175.028 176.117 -0.022 0.000 1.059 28 I CA -0.695 60.565 61.300 -0.067 0.000 1.055 28 I CB 1.635 39.548 38.000 -0.146 0.000 1.243 28 I HN 0.298 nan 8.210 nan 0.000 0.425 29 L N 6.104 127.330 121.223 0.005 0.000 2.313 29 L HA 0.673 5.014 4.340 0.002 0.000 0.283 29 L C -1.347 175.574 176.870 0.085 0.000 1.013 29 L CA -0.098 54.776 54.840 0.057 0.000 0.816 29 L CB 0.891 42.980 42.059 0.051 0.000 1.236 29 L HN 0.443 nan 8.230 nan 0.000 0.419 30 L N 3.808 125.098 121.223 0.112 0.000 2.331 30 L HA 0.559 4.900 4.340 0.002 0.000 0.275 30 L C -0.370 176.584 176.870 0.141 0.000 1.022 30 L CA -0.961 53.936 54.840 0.094 0.000 0.812 30 L CB 1.539 43.623 42.059 0.042 0.000 1.257 30 L HN 0.527 nan 8.230 nan 0.000 0.435 31 K N 1.750 122.178 120.400 0.047 0.000 2.267 31 K HA 0.346 4.668 4.320 0.002 0.000 0.282 31 K C -0.930 175.570 176.600 -0.167 0.000 1.078 31 K CA -0.420 55.736 56.287 -0.218 0.000 0.903 31 K CB 1.026 33.425 32.500 -0.168 0.000 1.111 31 K HN 0.345 nan 8.250 nan 0.000 0.475 32 V N 5.238 125.037 119.914 -0.192 0.000 2.485 32 V HA -0.024 4.098 4.120 0.002 0.000 0.287 32 V C 1.365 177.404 176.094 -0.092 0.000 1.022 32 V CA 0.606 62.849 62.300 -0.095 0.000 1.067 32 V CB 0.720 32.506 31.823 -0.062 0.000 0.967 32 V HN 1.101 nan 8.190 nan 0.000 0.479 33 T N 1.811 116.334 114.554 -0.053 0.000 3.010 33 T HA 0.446 4.797 4.350 0.002 0.000 0.252 33 T C 0.538 175.219 174.700 -0.032 0.000 1.047 33 T CA 0.546 62.620 62.100 -0.044 0.000 1.140 33 T CB 0.373 69.224 68.868 -0.029 0.000 0.885 33 T HN 0.979 nan 8.240 nan 0.000 0.464 34 A N 0.229 123.036 122.820 -0.021 0.000 2.517 34 A HA 0.826 5.148 4.320 0.002 0.000 0.297 34 A C -1.240 176.339 177.584 -0.009 0.000 1.050 34 A CA -0.583 51.446 52.037 -0.013 0.000 0.694 34 A CB 1.365 20.360 19.000 -0.009 0.000 1.277 34 A HN 0.902 nan 8.150 nan 0.000 0.400 35 A N 1.343 124.157 122.820 -0.011 0.000 2.385 35 A HA 0.746 5.067 4.320 0.002 0.000 0.290 35 A C 0.243 177.802 177.584 -0.043 0.000 1.094 35 A CA 0.113 52.138 52.037 -0.020 0.000 0.729 35 A CB 0.818 19.811 19.000 -0.013 0.000 1.194 35 A HN 2.030 nan 8.150 nan 0.000 0.442 36 G N 0.936 109.698 108.800 -0.064 0.000 2.415 36 G HA2 0.512 4.474 3.960 0.002 0.000 0.269 36 G HA3 0.512 4.474 3.960 0.002 0.000 0.269 36 G C -0.598 174.202 174.900 -0.166 0.000 1.209 36 G CA -0.309 44.736 45.100 -0.092 0.000 0.835 36 G HN 0.562 nan 8.290 nan 0.000 0.534 37 L N 1.600 122.710 121.223 -0.188 0.000 2.265 37 L HA 0.342 4.683 4.340 0.002 0.000 0.288 37 L C 0.436 177.207 176.870 -0.165 0.000 1.058 37 L CA -0.281 54.400 54.840 -0.265 0.000 0.809 37 L CB 1.231 43.006 42.059 -0.474 0.000 1.179 37 L HN 0.539 nan 8.230 nan 0.000 0.429 38 C N 2.333 121.549 119.300 -0.140 0.000 2.366 38 C HA 0.281 4.742 4.460 0.002 0.000 0.345 38 C C 1.967 177.008 174.990 0.086 0.000 1.209 38 C CA -0.452 58.541 59.018 -0.043 0.000 2.050 38 C CB 0.535 28.227 27.740 -0.079 0.000 2.359 38 C HN 1.011 nan 8.230 nan 0.000 0.527 39 H N 1.621 120.712 119.070 0.034 0.000 2.489 39 H HA -0.061 4.496 4.556 0.002 0.000 0.293 39 H C 1.970 177.349 175.328 0.085 0.000 1.066 39 H CA 2.160 58.246 56.048 0.063 0.000 1.305 39 H CB 0.543 30.335 29.762 0.049 0.000 1.386 39 H HN 0.754 nan 8.280 nan 0.000 0.551 40 S N 0.131 115.961 115.700 0.217 0.000 2.400 40 S HA -0.182 4.289 4.470 0.002 0.000 0.232 40 S C 1.519 176.206 174.600 0.145 0.000 1.025 40 S CA 1.285 59.578 58.200 0.154 0.000 0.993 40 S CB -0.132 63.077 63.200 0.015 0.000 0.808 40 S HN 0.565 nan 8.310 nan 0.000 0.478 41 D N 1.381 121.861 120.400 0.133 0.000 2.149 41 D HA -0.050 4.592 4.640 0.002 0.000 0.198 41 D C 1.798 178.025 176.300 -0.121 0.000 0.990 41 D CA 0.838 54.854 54.000 0.026 0.000 0.839 41 D CB -0.255 40.597 40.800 0.087 0.000 0.948 41 D HN 0.377 nan 8.370 nan 0.000 0.460 42 I N 0.038 120.537 120.570 -0.118 0.000 2.202 42 I HA -0.244 3.927 4.170 0.002 0.000 0.242 42 I C 2.273 178.338 176.117 -0.087 0.000 1.091 42 I CA 0.583 61.757 61.300 -0.211 0.000 1.368 42 I CB -0.249 37.516 38.000 -0.393 0.000 1.058 42 I HN -0.094 nan 8.210 nan 0.000 0.410 43 F N 1.169 121.079 119.950 -0.066 0.000 2.250 43 F HA -0.223 4.306 4.527 0.002 0.000 0.301 43 F C 2.216 178.017 175.800 0.001 0.000 1.077 43 F CA 1.407 59.404 58.000 -0.005 0.000 1.348 43 F CB -0.109 38.915 39.000 0.040 0.000 1.040 43 F HN -0.221 nan 8.300 nan 0.000 0.509 44 V N 0.371 120.361 119.914 0.127 0.000 2.323 44 V HA -0.303 3.818 4.120 0.002 0.000 0.244 44 V C 2.254 178.343 176.094 -0.008 0.000 1.041 44 V CA 2.108 64.493 62.300 0.142 0.000 1.025 44 V CB -0.464 31.429 31.823 0.117 0.000 0.656 44 V HN 0.321 nan 8.190 nan 0.000 0.451 45 M N -0.346 119.080 119.600 -0.289 0.000 2.630 45 M HA -0.078 4.403 4.480 0.002 0.000 0.254 45 M C 1.107 177.263 176.300 -0.241 0.000 1.092 45 M CA 0.972 55.930 55.300 -0.571 0.000 1.087 45 M CB -0.333 31.701 32.600 -0.943 0.000 1.453 45 M HN 0.290 nan 8.290 nan 0.000 0.509 46 D N 0.117 120.390 120.400 -0.212 0.000 2.354 46 D HA 0.167 4.808 4.640 0.002 0.000 0.209 46 D C 0.560 176.746 176.300 -0.190 0.000 1.015 46 D CA 0.303 54.183 54.000 -0.201 0.000 0.867 46 D CB 0.200 40.843 40.800 -0.261 0.000 0.933 46 D HN 0.283 nan 8.370 nan 0.000 0.520 47 M N 1.588 121.103 119.600 -0.142 0.000 2.252 47 M HA 0.084 4.565 4.480 0.002 0.000 0.329 47 M C -2.096 174.206 176.300 0.003 0.000 1.101 47 M CA -0.673 54.597 55.300 -0.050 0.000 1.117 47 M CB 0.401 33.089 32.600 0.147 0.000 1.563 47 M HN -0.207 nan 8.290 nan 0.000 0.445 48 P HA 0.261 nan 4.420 nan 0.000 0.282 48 P C -0.334 176.996 177.300 0.050 0.000 1.259 48 P CA -0.403 62.703 63.100 0.010 0.000 0.826 48 P CB 0.694 32.391 31.700 -0.005 0.000 1.064 49 A N 2.299 125.134 122.820 0.025 0.000 1.929 49 A HA -0.303 4.018 4.320 0.002 0.000 0.221 49 A C 2.177 179.798 177.584 0.062 0.000 1.211 49 A CA 3.027 55.089 52.037 0.042 0.000 0.657 49 A CB -1.891 17.109 19.000 0.001 0.000 0.827 49 A HN 0.602 nan 8.150 nan 0.000 0.462 50 A N -1.606 121.234 122.820 0.033 0.000 1.917 50 A HA -0.266 4.055 4.320 0.002 0.000 0.219 50 A C 2.207 179.804 177.584 0.021 0.000 1.182 50 A CA 2.061 54.111 52.037 0.021 0.000 0.633 50 A CB -0.475 18.531 19.000 0.011 0.000 0.819 50 A HN 0.710 nan 8.150 nan 0.000 0.448 51 Q N -2.543 117.280 119.800 0.039 0.000 2.259 51 Q HA 0.012 4.353 4.340 0.002 0.000 0.201 51 Q C 0.107 176.115 176.000 0.014 0.000 0.938 51 Q CA -0.184 55.634 55.803 0.025 0.000 0.872 51 Q CB 0.056 28.817 28.738 0.039 0.000 0.971 51 Q HN 0.637 nan 8.270 nan 0.000 0.494 52 Y N 0.236 120.514 120.300 -0.037 0.000 2.632 52 Y HA 0.145 4.697 4.550 0.003 0.000 0.329 52 Y C -0.193 175.628 175.900 -0.131 0.000 1.174 52 Y CA 0.618 58.698 58.100 -0.032 0.000 1.469 52 Y CB 0.758 39.257 38.460 0.066 0.000 1.242 52 Y HN 0.087 nan 8.280 nan 0.000 0.540 53 A N 5.779 128.008 122.820 -0.985 0.000 2.585 53 A HA 0.258 4.579 4.320 0.002 0.000 0.281 53 A C -0.857 176.185 177.584 -0.903 0.000 0.945 53 A CA -0.347 51.217 52.037 -0.789 0.000 1.031 53 A CB -0.526 18.123 19.000 -0.585 0.000 1.221 53 A HN 0.783 nan 8.150 nan 0.000 0.496 54 Y N 0.080 119.850 120.300 -0.883 0.000 2.584 54 Y HA 0.447 4.998 4.550 0.002 0.000 0.254 54 Y C 1.371 177.194 175.900 -0.127 0.000 1.177 54 Y CA -0.344 57.481 58.100 -0.459 0.000 1.216 54 Y CB 0.337 38.535 38.460 -0.437 0.000 1.172 54 Y HN 0.622 nan 8.280 nan 0.000 0.529 55 G N 1.029 109.859 108.800 0.051 0.000 2.750 55 G HA2 -0.202 3.759 3.960 0.002 0.000 0.686 55 G HA3 -0.202 3.759 3.960 0.002 0.000 0.686 55 G C -1.166 173.897 174.900 0.272 0.000 1.395 55 G CA -0.791 44.400 45.100 0.152 0.000 0.918 55 G HN 0.173 nan 8.290 nan 0.000 0.594 56 L N 3.172 124.496 121.223 0.167 0.000 2.356 56 L HA 0.562 4.904 4.340 0.002 0.000 0.277 56 L C -1.422 175.475 176.870 0.045 0.000 0.996 56 L CA -1.744 53.145 54.840 0.083 0.000 0.822 56 L CB 1.933 43.982 42.059 -0.017 0.000 1.256 56 L HN 0.631 nan 8.230 nan 0.000 0.413 57 P HA 0.566 nan 4.420 nan 0.000 0.297 57 P C -1.509 175.857 177.300 0.110 0.000 1.307 57 P CA -0.722 62.406 63.100 0.045 0.000 0.773 57 P CB 1.198 32.913 31.700 0.026 0.000 1.265 58 L N -0.409 120.899 121.223 0.142 0.000 2.439 58 L HA 0.394 4.735 4.340 0.002 0.000 0.270 58 L C -0.762 176.184 176.870 0.126 0.000 0.972 58 L CA -0.148 54.791 54.840 0.164 0.000 0.836 58 L CB 1.434 43.650 42.059 0.261 0.000 1.255 58 L HN 0.330 nan 8.230 nan 0.000 0.404 59 T N 5.928 120.540 114.554 0.097 0.000 2.779 59 T HA 0.425 4.776 4.350 0.002 0.000 0.296 59 T C 0.527 175.270 174.700 0.072 0.000 0.938 59 T CA -0.124 62.025 62.100 0.081 0.000 1.119 59 T CB -0.018 68.896 68.868 0.077 0.000 0.891 59 T HN 0.451 nan 8.240 nan 0.000 0.526 60 L N 2.121 123.383 121.223 0.065 0.000 2.475 60 L HA 0.592 4.933 4.340 0.002 0.000 0.253 60 L C 1.094 178.000 176.870 0.061 0.000 1.198 60 L CA -0.237 54.635 54.840 0.053 0.000 0.814 60 L CB 0.326 42.402 42.059 0.028 0.000 1.134 60 L HN 0.939 nan 8.230 nan 0.000 0.478 61 G N 0.405 109.236 108.800 0.051 0.000 3.017 61 G HA2 -0.114 3.847 3.960 0.002 0.000 0.680 61 G HA3 -0.114 3.847 3.960 0.002 0.000 0.680 61 G C -0.089 174.813 174.900 0.003 0.000 1.179 61 G CA -0.116 44.978 45.100 -0.010 0.000 1.142 61 G HN 0.990 nan 8.290 nan 0.000 0.489 62 H N 0.216 119.289 119.070 0.006 0.000 2.622 62 H HA 0.295 4.852 4.556 0.002 0.000 0.269 62 H C 0.298 175.695 175.328 0.114 0.000 0.977 62 H CA 0.350 56.424 56.048 0.044 0.000 1.179 62 H CB 1.235 31.014 29.762 0.028 0.000 1.458 62 H HN 0.518 nan 8.280 nan 0.000 0.531 63 E N 1.221 121.335 120.200 -0.144 0.000 2.130 63 E HA 0.470 4.821 4.350 0.002 0.000 0.284 63 E C -0.535 176.063 176.600 -0.003 0.000 1.018 63 E CA -0.578 55.804 56.400 -0.029 0.000 0.817 63 E CB 1.434 31.071 29.700 -0.105 0.000 1.078 63 E HN 0.579 nan 8.360 nan 0.000 0.396 64 G N 1.746 110.572 108.800 0.043 0.000 2.740 64 G HA2 0.503 4.464 3.960 0.002 0.000 0.296 64 G HA3 0.503 4.464 3.960 0.002 0.000 0.296 64 G C -1.103 173.823 174.900 0.043 0.000 1.439 64 G CA -0.522 44.602 45.100 0.040 0.000 1.066 64 G HN 0.404 nan 8.290 nan 0.000 0.527 65 V N 0.201 120.130 119.914 0.026 0.000 2.925 65 V HA 1.079 5.200 4.120 0.002 0.000 0.311 65 V C 0.185 176.283 176.094 0.007 0.000 1.104 65 V CA 0.130 62.443 62.300 0.021 0.000 0.954 65 V CB 1.608 33.441 31.823 0.017 0.000 1.022 65 V HN 1.780 nan 8.190 nan 0.000 0.427 66 G N 1.836 110.639 108.800 0.004 0.000 2.570 66 G HA2 0.776 4.737 3.960 0.002 0.000 0.310 66 G HA3 0.776 4.737 3.960 0.002 0.000 0.310 66 G C -0.588 174.310 174.900 -0.003 0.000 1.266 66 G CA 0.078 45.173 45.100 -0.009 0.000 0.825 66 G HN 1.599 nan 8.290 nan 0.000 0.483 67 T N -2.205 112.348 114.554 -0.002 0.000 2.908 67 T HA 0.616 4.967 4.350 0.002 0.000 0.290 67 T C -0.420 174.293 174.700 0.022 0.000 1.034 67 T CA -0.637 61.471 62.100 0.013 0.000 1.010 67 T CB 1.797 70.676 68.868 0.018 0.000 1.068 67 T HN 0.694 nan 8.240 nan 0.000 0.481 68 V N 2.709 122.638 119.914 0.026 0.000 2.421 68 V HA 0.399 4.520 4.120 0.002 0.000 0.271 68 V C 1.383 177.511 176.094 0.057 0.000 1.031 68 V CA 0.429 62.745 62.300 0.025 0.000 1.032 68 V CB -0.315 31.526 31.823 0.029 0.000 1.009 68 V HN 1.200 nan 8.190 nan 0.000 0.477 69 A N 4.613 127.481 122.820 0.080 0.000 1.871 69 A HA 0.211 4.533 4.320 0.002 0.000 0.211 69 A C 0.892 178.514 177.584 0.063 0.000 1.207 69 A CA 0.526 52.628 52.037 0.108 0.000 0.620 69 A CB 0.189 19.317 19.000 0.213 0.000 0.860 69 A HN 0.737 nan 8.150 nan 0.000 0.450 70 E N -0.704 119.522 120.200 0.044 0.000 2.321 70 E HA 0.521 4.872 4.350 0.002 0.000 0.281 70 E C -1.756 174.851 176.600 0.012 0.000 0.910 70 E CA -0.526 55.886 56.400 0.020 0.000 0.770 70 E CB 1.243 30.943 29.700 0.000 0.000 1.225 70 E HN 0.303 nan 8.360 nan 0.000 0.417 71 L N 2.685 123.916 121.223 0.013 0.000 2.375 71 L HA 0.564 4.906 4.340 0.002 0.000 0.271 71 L C 0.981 177.851 176.870 -0.000 0.000 1.107 71 L CA -0.506 54.339 54.840 0.009 0.000 0.806 71 L CB 1.121 43.195 42.059 0.025 0.000 1.146 71 L HN 0.606 nan 8.230 nan 0.000 0.447 72 G N 0.305 109.100 108.800 -0.008 0.000 2.504 72 G HA2 0.477 4.438 3.960 0.002 0.000 0.288 72 G HA3 0.477 4.438 3.960 0.002 0.000 0.288 72 G C -0.173 174.723 174.900 -0.007 0.000 1.182 72 G CA -0.237 44.856 45.100 -0.010 0.000 0.894 72 G HN 0.736 nan 8.290 nan 0.000 0.521 73 E N -0.929 119.266 120.200 -0.007 0.000 2.558 73 E HA 0.422 4.774 4.350 0.002 0.000 0.255 73 E C 1.394 177.990 176.600 -0.006 0.000 0.968 73 E CA 0.530 56.927 56.400 -0.005 0.000 0.939 73 E CB -0.307 29.390 29.700 -0.006 0.000 0.921 73 E HN 2.428 nan 8.360 nan 0.000 0.477 74 G N 0.959 109.757 108.800 -0.003 0.000 2.147 74 G HA2 -0.171 3.791 3.960 0.002 0.000 0.244 74 G HA3 -0.171 3.791 3.960 0.002 0.000 0.244 74 G C 0.388 175.287 174.900 -0.001 0.000 1.005 74 G CA 0.194 45.291 45.100 -0.004 0.000 0.713 74 G HN 1.371 nan 8.290 nan 0.000 0.515 75 V N 1.899 121.817 119.914 0.008 0.000 2.432 75 V HA 0.654 4.775 4.120 0.002 0.000 0.271 75 V C 0.990 177.110 176.094 0.043 0.000 1.046 75 V CA 0.431 62.746 62.300 0.025 0.000 0.945 75 V CB 1.051 32.893 31.823 0.031 0.000 0.992 75 V HN 0.714 nan 8.190 nan 0.000 0.471 76 T N 0.988 115.566 114.554 0.039 0.000 2.927 76 T HA 0.755 5.106 4.350 0.002 0.000 0.286 76 T C 0.959 175.664 174.700 0.008 0.000 1.040 76 T CA 0.035 62.148 62.100 0.022 0.000 1.010 76 T CB 1.786 70.647 68.868 -0.012 0.000 1.177 76 T HN 1.457 nan 8.240 nan 0.000 0.546 77 G N -0.193 108.556 108.800 -0.086 0.000 2.217 77 G HA2 -0.171 3.790 3.960 0.002 0.000 0.246 77 G HA3 -0.171 3.790 3.960 0.002 0.000 0.246 77 G C -0.177 174.402 174.900 -0.534 0.000 0.990 77 G CA -0.054 44.871 45.100 -0.291 0.000 0.627 77 G HN 0.733 nan 8.290 nan 0.000 0.522 78 F N 0.985 120.922 119.950 -0.021 0.000 2.540 78 F HA 0.663 5.191 4.527 0.002 0.000 0.317 78 F C 0.709 176.504 175.800 -0.008 0.000 1.104 78 F CA -0.278 57.714 58.000 -0.014 0.000 0.913 78 F CB 2.231 41.222 39.000 -0.014 0.000 1.170 78 F HN 0.261 nan 8.300 nan 0.000 0.450 79 G N 1.634 110.538 108.800 0.174 0.000 2.371 79 G HA2 0.498 4.459 3.960 0.002 0.000 0.326 79 G HA3 0.498 4.459 3.960 0.002 0.000 0.326 79 G C -0.878 174.089 174.900 0.112 0.000 1.127 79 G CA -0.775 44.388 45.100 0.106 0.000 0.885 79 G HN 0.493 nan 8.290 nan 0.000 0.477 80 V N 1.965 121.926 119.914 0.078 0.000 2.583 80 V HA 0.266 4.387 4.120 0.002 0.000 0.302 80 V C 1.734 177.864 176.094 0.060 0.000 1.033 80 V CA 2.197 64.535 62.300 0.064 0.000 1.194 80 V CB 0.248 32.100 31.823 0.048 0.000 0.879 80 V HN 1.842 nan 8.190 nan 0.000 0.482 81 G N 3.819 112.655 108.800 0.060 0.000 2.195 81 G HA2 -0.199 3.762 3.960 0.002 0.000 0.246 81 G HA3 -0.199 3.762 3.960 0.002 0.000 0.246 81 G C -0.074 174.859 174.900 0.056 0.000 0.984 81 G CA 0.020 45.151 45.100 0.051 0.000 0.633 81 G HN 0.709 nan 8.290 nan 0.000 0.525 82 D N 1.247 121.697 120.400 0.083 0.000 2.488 82 D HA 0.485 5.126 4.640 0.002 0.000 0.238 82 D C 0.792 177.142 176.300 0.084 0.000 1.138 82 D CA 1.069 55.130 54.000 0.102 0.000 0.873 82 D CB 1.058 41.972 40.800 0.191 0.000 1.183 82 D HN 0.790 nan 8.370 nan 0.000 0.458 83 A N 1.797 124.658 122.820 0.068 0.000 2.328 83 A HA 0.556 4.878 4.320 0.002 0.000 0.284 83 A C 0.077 177.697 177.584 0.061 0.000 1.160 83 A CA -0.488 51.578 52.037 0.049 0.000 0.818 83 A CB 0.438 19.458 19.000 0.033 0.000 1.087 83 A HN 0.435 nan 8.150 nan 0.000 0.504 84 V N -1.137 118.799 119.914 0.037 0.000 3.159 84 V HA 0.985 5.107 4.120 0.002 0.000 0.308 84 V C -0.213 175.896 176.094 0.025 0.000 1.190 84 V CA -0.403 61.917 62.300 0.033 0.000 1.037 84 V CB 1.359 33.166 31.823 -0.025 0.000 1.060 84 V HN 1.818 nan 8.190 nan 0.000 0.437 85 A N 1.490 124.333 122.820 0.039 0.000 2.401 85 A HA 0.910 5.231 4.320 0.002 0.000 0.310 85 A C -0.856 176.772 177.584 0.073 0.000 1.075 85 A CA -0.759 51.308 52.037 0.051 0.000 0.746 85 A CB 2.039 21.070 19.000 0.053 0.000 1.277 85 A HN 1.549 nan 8.150 nan 0.000 0.425 86 V N 2.144 122.112 119.914 0.090 0.000 2.347 86 V HA 0.168 4.289 4.120 0.002 0.000 0.280 86 V C -0.545 175.624 176.094 0.124 0.000 1.021 86 V CA -0.397 61.987 62.300 0.141 0.000 0.847 86 V CB 0.781 32.703 31.823 0.164 0.000 0.990 86 V HN 0.771 nan 8.190 nan 0.000 0.444 87 Y N 4.402 124.722 120.300 0.033 0.000 2.754 87 Y HA 0.303 4.855 4.550 0.004 0.000 0.349 87 Y C 1.355 177.120 175.900 -0.225 0.000 1.179 87 Y CA 0.510 58.546 58.100 -0.106 0.000 1.538 87 Y CB 0.767 39.194 38.460 -0.055 0.000 1.200 87 Y HN 0.721 nan 8.280 nan 0.000 0.522 88 G N 6.245 114.363 108.800 -1.138 0.000 2.394 88 G HA2 -0.090 3.871 3.960 0.002 0.000 0.214 88 G HA3 -0.090 3.871 3.960 0.002 0.000 0.214 88 G C -1.574 172.349 174.900 -1.629 0.000 1.176 88 G CA -0.013 44.298 45.100 -1.316 0.000 0.786 88 G HN 0.601 nan 8.290 nan 0.000 0.533 89 P HA 0.071 nan 4.420 nan 0.000 0.235 89 P C -0.475 176.603 177.300 -0.371 0.000 1.765 89 P CA -0.882 61.622 63.100 -0.993 0.000 1.034 89 P CB -0.527 30.652 31.700 -0.868 0.000 1.984 90 W N 1.955 122.999 121.300 -0.428 0.000 2.231 90 W HA 0.354 5.016 4.660 0.003 0.000 0.341 90 W C 1.005 177.498 176.519 -0.042 0.000 1.298 90 W CA 0.247 57.398 57.345 -0.323 0.000 1.266 90 W CB -0.207 29.111 29.460 -0.236 0.000 1.172 90 W HN 0.216 nan 8.180 nan 0.000 0.568 91 G N 0.425 109.403 108.800 0.296 0.000 3.015 91 G HA2 0.367 4.328 3.960 0.002 0.000 0.281 91 G HA3 0.367 4.328 3.960 0.002 0.000 0.281 91 G C 0.376 175.401 174.900 0.208 0.000 1.386 91 G CA -0.189 45.049 45.100 0.231 0.000 0.959 91 G HN 0.772 nan 8.290 nan 0.000 0.522 92 C N -1.280 118.110 119.300 0.151 0.000 2.422 92 C HA 0.369 4.831 4.460 0.002 0.000 0.286 92 C C 2.419 177.462 174.990 0.088 0.000 1.412 92 C CA 0.697 59.782 59.018 0.112 0.000 1.786 92 C CB -1.216 26.579 27.740 0.092 0.000 1.835 92 C HN 2.311 nan 8.230 nan 0.000 0.533 93 G N 0.138 108.996 108.800 0.096 0.000 2.284 93 G HA2 -0.149 3.812 3.960 0.002 0.000 0.261 93 G HA3 -0.149 3.812 3.960 0.002 0.000 0.261 93 G C 1.081 176.002 174.900 0.036 0.000 0.997 93 G CA 0.969 46.102 45.100 0.055 0.000 0.621 93 G HN 1.627 nan 8.290 nan 0.000 0.534 94 A N -0.791 122.058 122.820 0.048 0.000 2.138 94 A HA 0.529 4.850 4.320 0.002 0.000 0.203 94 A C 1.881 179.501 177.584 0.060 0.000 1.286 94 A CA 1.553 53.616 52.037 0.043 0.000 0.929 94 A CB -0.575 18.448 19.000 0.038 0.000 0.975 94 A HN 1.952 nan 8.150 nan 0.000 0.480 95 C N -1.041 118.304 119.300 0.075 0.000 2.767 95 C HA 0.210 4.672 4.460 0.002 0.000 0.353 95 C C 1.847 176.910 174.990 0.122 0.000 1.376 95 C CA 0.518 59.597 59.018 0.101 0.000 2.284 95 C CB -0.604 27.201 27.740 0.107 0.000 2.535 95 C HN 0.662 nan 8.230 nan 0.000 0.745 96 H N 0.723 119.825 119.070 0.054 0.000 2.421 96 H HA -0.079 4.476 4.556 -0.000 0.000 0.298 96 H C 2.078 177.447 175.328 0.070 0.000 1.087 96 H CA 2.173 58.253 56.048 0.053 0.000 1.330 96 H CB -0.054 29.737 29.762 0.047 0.000 1.388 96 H HN 0.877 nan 8.280 nan 0.000 0.526 97 A N 0.386 123.245 122.820 0.065 0.000 1.854 97 A HA -0.140 4.181 4.320 0.002 0.000 0.214 97 A C 2.884 180.477 177.584 0.015 0.000 1.192 97 A CA 1.154 53.216 52.037 0.041 0.000 0.611 97 A CB -1.188 17.908 19.000 0.160 0.000 0.832 97 A HN 0.602 nan 8.150 nan 0.000 0.442 98 C N -0.565 118.766 119.300 0.051 0.000 2.403 98 C HA -0.065 4.396 4.460 0.002 0.000 0.277 98 C C 3.229 178.216 174.990 -0.005 0.000 1.248 98 C CA 0.873 59.915 59.018 0.041 0.000 1.762 98 C CB -1.506 26.275 27.740 0.067 0.000 2.014 98 C HN 0.685 nan 8.230 nan 0.000 0.486 99 A N -0.171 122.635 122.820 -0.024 0.000 2.076 99 A HA -0.172 4.150 4.320 0.002 0.000 0.220 99 A C 2.137 179.682 177.584 -0.065 0.000 1.160 99 A CA 1.314 53.327 52.037 -0.040 0.000 0.653 99 A CB -0.431 18.550 19.000 -0.032 0.000 0.801 99 A HN 0.729 nan 8.150 nan 0.000 0.455 100 R N -1.949 118.499 120.500 -0.088 0.000 2.393 100 R HA 0.248 4.590 4.340 0.002 0.000 0.244 100 R C 1.229 177.505 176.300 -0.040 0.000 0.920 100 R CA 0.532 56.590 56.100 -0.071 0.000 1.076 100 R CB 0.131 30.371 30.300 -0.101 0.000 1.119 100 R HN 0.641 nan 8.270 nan 0.000 0.524 101 G N 1.607 110.378 108.800 -0.048 0.000 2.199 101 G HA2 -0.335 3.626 3.960 0.002 0.000 0.254 101 G HA3 -0.335 3.626 3.960 0.002 0.000 0.254 101 G C 0.418 175.288 174.900 -0.050 0.000 0.982 101 G CA -0.104 44.948 45.100 -0.081 0.000 0.632 101 G HN 0.343 nan 8.290 nan 0.000 0.529 102 R N 0.861 121.370 120.500 0.016 0.000 4.464 102 R HA 0.289 4.630 4.340 0.002 0.000 0.229 102 R C 1.252 177.599 176.300 0.079 0.000 1.916 102 R CA 0.220 56.355 56.100 0.059 0.000 1.601 102 R CB -0.114 30.283 30.300 0.161 0.000 1.315 102 R HN 0.514 nan 8.270 nan 0.000 0.725 103 E N 1.408 121.666 120.200 0.096 0.000 2.333 103 E HA -0.190 4.161 4.350 0.002 0.000 0.198 103 E C 1.165 177.850 176.600 0.142 0.000 1.007 103 E CA 0.922 57.417 56.400 0.159 0.000 0.845 103 E CB 0.058 29.906 29.700 0.246 0.000 0.766 103 E HN 0.549 nan 8.360 nan 0.000 0.507 104 N N 0.434 119.152 118.700 0.030 0.000 2.289 104 N HA -0.200 4.541 4.740 0.002 0.000 0.184 104 N C 0.611 176.214 175.510 0.154 0.000 1.016 104 N CA 1.176 54.237 53.050 0.019 0.000 0.872 104 N CB -0.330 37.934 38.487 -0.373 0.000 0.973 104 N HN 0.252 nan 8.380 nan 0.000 0.433 105 Y N 0.285 120.701 120.300 0.193 0.000 2.720 105 Y HA 0.311 4.861 4.550 0.001 0.000 0.277 105 Y C 0.365 176.334 175.900 0.116 0.000 1.144 105 Y CA -2.156 56.033 58.100 0.147 0.000 1.221 105 Y CB -0.721 37.820 38.460 0.134 0.000 1.163 105 Y HN 0.047 nan 8.280 nan 0.000 0.537 106 C N 2.436 121.879 119.300 0.239 0.000 2.633 106 C HA 0.102 4.563 4.460 0.002 0.000 0.415 106 C C 1.966 177.045 174.990 0.148 0.000 1.393 106 C CA 0.928 60.051 59.018 0.175 0.000 1.700 106 C CB -0.591 27.244 27.740 0.158 0.000 2.541 106 C HN 0.752 nan 8.230 nan 0.000 0.603 107 T N 3.117 117.748 114.554 0.129 0.000 3.160 107 T HA 0.099 4.450 4.350 0.002 0.000 0.257 107 T C 1.314 176.062 174.700 0.079 0.000 1.147 107 T CA 0.671 62.829 62.100 0.098 0.000 1.064 107 T CB -0.213 68.710 68.868 0.091 0.000 0.949 107 T HN 0.870 nan 8.240 nan 0.000 0.526 108 R N -0.530 120.021 120.500 0.085 0.000 2.576 108 R HA 0.494 4.835 4.340 0.002 0.000 0.237 108 R C 2.602 178.948 176.300 0.076 0.000 0.917 108 R CA 0.685 56.828 56.100 0.073 0.000 1.002 108 R CB -0.679 29.666 30.300 0.075 0.000 1.428 108 R HN 0.388 nan 8.270 nan 0.000 0.603 109 A N 2.354 125.229 122.820 0.092 0.000 1.894 109 A HA -0.278 4.043 4.320 0.002 0.000 0.220 109 A C 2.355 179.985 177.584 0.077 0.000 1.237 109 A CA 2.757 54.854 52.037 0.100 0.000 0.660 109 A CB -0.867 18.201 19.000 0.114 0.000 0.835 109 A HN 0.339 nan 8.150 nan 0.000 0.461 110 A N -0.424 122.430 122.820 0.056 0.000 1.892 110 A HA -0.266 4.055 4.320 0.002 0.000 0.218 110 A C 1.800 179.405 177.584 0.035 0.000 1.188 110 A CA 2.139 54.198 52.037 0.036 0.000 0.631 110 A CB -0.812 18.199 19.000 0.018 0.000 0.822 110 A HN 0.562 nan 8.150 nan 0.000 0.447 111 D N -0.401 120.021 120.400 0.038 0.000 2.117 111 D HA -0.101 4.540 4.640 0.002 0.000 0.197 111 D C 1.241 177.565 176.300 0.039 0.000 0.987 111 D CA 0.990 55.010 54.000 0.033 0.000 0.829 111 D CB -0.258 40.563 40.800 0.034 0.000 0.961 111 D HN 0.273 nan 8.370 nan 0.000 0.460 112 L N 0.064 121.318 121.223 0.052 0.000 2.627 112 L HA 0.233 4.574 4.340 0.002 0.000 0.232 112 L C 1.376 178.286 176.870 0.067 0.000 1.150 112 L CA 0.119 54.994 54.840 0.059 0.000 0.917 112 L CB -0.976 41.124 42.059 0.068 0.000 1.104 112 L HN 0.044 nan 8.230 nan 0.000 0.445 113 G N 0.886 109.722 108.800 0.060 0.000 2.422 113 G HA2 -0.314 3.647 3.960 0.002 0.000 0.301 113 G HA3 -0.314 3.647 3.960 0.002 0.000 0.301 113 G C 0.444 175.402 174.900 0.097 0.000 0.981 113 G CA 0.189 45.327 45.100 0.064 0.000 0.994 113 G HN 0.387 nan 8.290 nan 0.000 0.514 114 I N 1.593 122.234 120.570 0.119 0.000 2.337 114 I HA 0.362 4.533 4.170 0.002 0.000 0.291 114 I C 0.941 177.151 176.117 0.155 0.000 1.046 114 I CA 0.149 61.554 61.300 0.174 0.000 1.324 114 I CB 0.969 39.093 38.000 0.206 0.000 1.409 114 I HN 0.311 nan 8.210 nan 0.000 0.494 115 T N 3.891 118.531 114.554 0.142 0.000 2.893 115 T HA 0.552 4.903 4.350 0.002 0.000 0.291 115 T C -2.745 171.868 174.700 -0.144 0.000 1.028 115 T CA -2.493 59.638 62.100 0.052 0.000 0.995 115 T CB 1.971 70.889 68.868 0.083 0.000 1.051 115 T HN 0.104 nan 8.240 nan 0.000 0.470 116 P HA 0.233 nan 4.420 nan 0.000 0.269 116 P C -2.469 174.494 177.300 -0.561 0.000 1.209 116 P CA -1.227 61.523 63.100 -0.582 0.000 0.776 116 P CB -0.423 31.156 31.700 -0.201 0.000 0.876 117 P HA -0.059 nan 4.420 nan 0.000 0.260 117 P C 0.851 178.069 177.300 -0.137 0.000 1.185 117 P CA 1.262 64.129 63.100 -0.390 0.000 0.763 117 P CB -0.050 31.460 31.700 -0.317 0.000 0.776 118 G N 2.878 111.640 108.800 -0.063 0.000 2.194 118 G HA2 -0.213 3.748 3.960 0.002 0.000 0.236 118 G HA3 -0.213 3.748 3.960 0.002 0.000 0.236 118 G C 0.157 175.007 174.900 -0.083 0.000 0.987 118 G CA -0.125 44.974 45.100 -0.003 0.000 0.635 118 G HN 0.513 nan 8.290 nan 0.000 0.520 119 L N -0.237 120.885 121.223 -0.168 0.000 2.980 119 L HA 0.551 4.892 4.340 0.002 0.000 0.314 119 L C 1.379 178.152 176.870 -0.162 0.000 1.303 119 L CA 0.358 54.964 54.840 -0.390 0.000 0.785 119 L CB 0.555 42.377 42.059 -0.395 0.000 1.190 119 L HN 0.951 nan 8.230 nan 0.000 0.567 120 G N -0.688 108.125 108.800 0.022 0.000 2.391 120 G HA2 -0.212 3.749 3.960 0.002 0.000 0.204 120 G HA3 -0.212 3.749 3.960 0.002 0.000 0.204 120 G C 0.204 175.150 174.900 0.077 0.000 1.012 120 G CA -0.011 45.174 45.100 0.142 0.000 0.651 120 G HN 0.312 nan 8.290 nan 0.000 0.494 121 S N 2.306 118.012 115.700 0.010 0.000 2.578 121 S HA 0.704 5.175 4.470 0.002 0.000 0.301 121 S C -2.810 171.808 174.600 0.031 0.000 1.091 121 S CA -1.089 57.130 58.200 0.031 0.000 1.032 121 S CB 2.420 65.614 63.200 -0.010 0.000 1.064 121 S HN 0.172 nan 8.310 nan 0.000 0.508 122 P HA 0.146 nan 4.420 nan 0.000 0.264 122 P C 0.311 177.654 177.300 0.071 0.000 1.193 122 P CA 0.184 63.335 63.100 0.084 0.000 0.763 122 P CB 0.059 31.822 31.700 0.106 0.000 0.810 123 G N 1.542 110.378 108.800 0.060 0.000 2.489 123 G HA2 0.243 4.204 3.960 0.002 0.000 0.271 123 G HA3 0.243 4.204 3.960 0.002 0.000 0.271 123 G C 0.905 175.845 174.900 0.067 0.000 1.427 123 G CA 0.003 45.134 45.100 0.052 0.000 1.057 123 G HN 0.466 nan 8.290 nan 0.000 0.532 124 S N -1.829 113.903 115.700 0.054 0.000 2.524 124 S HA 0.156 4.627 4.470 0.002 0.000 0.215 124 S C 1.418 176.040 174.600 0.035 0.000 0.986 124 S CA -0.084 58.145 58.200 0.049 0.000 0.911 124 S CB 0.024 63.246 63.200 0.038 0.000 0.805 124 S HN 0.310 nan 8.310 nan 0.000 0.501 125 M N 2.617 122.242 119.600 0.041 0.000 3.706 125 M HA 0.496 4.977 4.480 0.002 0.000 0.204 125 M C -0.115 176.213 176.300 0.046 0.000 1.455 125 M CA -0.097 55.227 55.300 0.041 0.000 1.659 125 M CB -0.604 32.032 32.600 0.060 0.000 1.076 125 M HN 0.569 nan 8.290 nan 0.000 0.577 126 A N 0.313 123.156 122.820 0.039 0.000 2.557 126 A HA 0.440 4.761 4.320 0.002 0.000 0.292 126 A C 0.113 177.701 177.584 0.007 0.000 1.139 126 A CA -0.681 51.384 52.037 0.046 0.000 0.665 126 A CB 0.951 19.999 19.000 0.080 0.000 1.285 126 A HN 0.553 nan 8.150 nan 0.000 0.433 127 E N -1.074 119.129 120.200 0.005 0.000 2.216 127 E HA 0.044 4.395 4.350 0.002 0.000 0.192 127 E C -0.773 175.571 176.600 -0.427 0.000 0.988 127 E CA 1.214 57.511 56.400 -0.172 0.000 0.834 127 E CB 0.015 29.642 29.700 -0.121 0.000 0.772 127 E HN 0.532 nan 8.360 nan 0.000 0.479 128 Y N -0.339 119.980 120.300 0.032 0.000 2.581 128 Y HA 0.456 5.007 4.550 0.002 0.000 0.345 128 Y C -0.083 175.843 175.900 0.044 0.000 1.036 128 Y CA -1.345 56.775 58.100 0.033 0.000 1.042 128 Y CB 1.685 40.163 38.460 0.029 0.000 1.289 128 Y HN -0.162 nan 8.280 nan 0.000 0.471 129 M N 1.247 120.972 119.600 0.209 0.000 2.578 129 M HA 0.695 5.177 4.480 0.002 0.000 0.276 129 M C -2.374 174.017 176.300 0.152 0.000 1.245 129 M CA -0.733 54.663 55.300 0.160 0.000 0.871 129 M CB 2.393 35.072 32.600 0.131 0.000 1.722 129 M HN 0.377 nan 8.290 nan 0.000 0.473 130 I N 2.567 123.232 120.570 0.157 0.000 2.392 130 I HA 0.540 4.711 4.170 0.002 0.000 0.295 130 I C -0.712 175.520 176.117 0.193 0.000 0.985 130 I CA -0.885 60.497 61.300 0.137 0.000 1.221 130 I CB 1.891 39.963 38.000 0.121 0.000 1.366 130 I HN 0.584 nan 8.210 nan 0.000 0.467 131 V N 6.023 125.991 119.914 0.090 0.000 2.384 131 V HA 0.118 4.239 4.120 0.002 0.000 0.287 131 V C 1.034 177.002 176.094 -0.209 0.000 1.020 131 V CA -0.667 61.643 62.300 0.016 0.000 0.850 131 V CB 1.510 33.342 31.823 0.016 0.000 0.987 131 V HN 0.822 nan 8.190 nan 0.000 0.436 132 D N 3.245 123.351 120.400 -0.490 0.000 2.133 132 D HA -0.160 4.481 4.640 0.002 0.000 0.192 132 D C 0.896 176.980 176.300 -0.359 0.000 1.001 132 D CA 1.768 55.512 54.000 -0.427 0.000 0.844 132 D CB 0.232 40.659 40.800 -0.622 0.000 0.944 132 D HN 0.518 nan 8.370 nan 0.000 0.447 133 S N -2.332 113.076 115.700 -0.487 0.000 2.546 133 S HA 0.611 5.082 4.470 0.002 0.000 0.274 133 S C 0.402 174.749 174.600 -0.423 0.000 1.121 133 S CA -0.157 57.764 58.200 -0.465 0.000 0.887 133 S CB 1.721 64.520 63.200 -0.667 0.000 1.094 133 S HN 0.273 nan 8.310 nan 0.000 0.474 134 A N 3.873 126.538 122.820 -0.258 0.000 1.930 134 A HA -0.043 4.278 4.320 0.002 0.000 0.217 134 A C 1.950 179.484 177.584 -0.084 0.000 1.175 134 A CA 1.554 53.511 52.037 -0.134 0.000 0.627 134 A CB -0.685 18.364 19.000 0.082 0.000 0.815 134 A HN 0.949 nan 8.150 nan 0.000 0.443 135 R N -0.589 119.807 120.500 -0.173 0.000 2.293 135 R HA -0.125 4.216 4.340 0.002 0.000 0.219 135 R C 0.706 176.951 176.300 -0.091 0.000 1.091 135 R CA 1.729 57.749 56.100 -0.133 0.000 1.004 135 R CB -0.865 29.321 30.300 -0.191 0.000 0.865 135 R HN 0.736 nan 8.270 nan 0.000 0.469 136 H N 0.150 119.157 119.070 -0.106 0.000 2.538 136 H HA 0.289 4.846 4.556 0.002 0.000 0.286 136 H C -0.214 175.119 175.328 0.008 0.000 1.035 136 H CA -0.588 55.447 56.048 -0.023 0.000 1.169 136 H CB 0.260 29.956 29.762 -0.111 0.000 1.417 136 H HN 0.027 nan 8.280 nan 0.000 0.567 137 L N 1.621 122.865 121.223 0.036 0.000 2.322 137 L HA 0.416 4.757 4.340 0.002 0.000 0.281 137 L C -0.695 176.241 176.870 0.110 0.000 1.014 137 L CA -0.971 53.848 54.840 -0.035 0.000 0.815 137 L CB 2.455 44.243 42.059 -0.453 0.000 1.247 137 L HN -0.030 nan 8.230 nan 0.000 0.421 138 V N 4.057 124.034 119.914 0.106 0.000 2.409 138 V HA 0.326 4.447 4.120 0.002 0.000 0.291 138 V C -2.185 173.985 176.094 0.125 0.000 1.020 138 V CA -1.945 60.428 62.300 0.122 0.000 0.848 138 V CB 1.734 33.605 31.823 0.078 0.000 0.990 138 V HN 0.583 nan 8.190 nan 0.000 0.430 139 P HA 0.125 nan 4.420 nan 0.000 0.262 139 P C 0.397 177.738 177.300 0.068 0.000 1.182 139 P CA 0.425 63.604 63.100 0.130 0.000 0.761 139 P CB 0.301 32.062 31.700 0.101 0.000 0.795 140 I N -0.507 120.098 120.570 0.058 0.000 3.994 140 I HA 0.396 4.568 4.170 0.002 0.000 0.323 140 I C 1.050 177.182 176.117 0.026 0.000 1.501 140 I CA -0.387 60.934 61.300 0.034 0.000 1.112 140 I CB 0.008 38.025 38.000 0.029 0.000 1.254 140 I HN 0.462 nan 8.210 nan 0.000 0.495 141 G N 3.525 112.343 108.800 0.030 0.000 2.616 141 G HA2 -0.459 3.503 3.960 0.002 0.000 0.361 141 G HA3 -0.459 3.503 3.960 0.002 0.000 0.361 141 G C 0.405 175.314 174.900 0.016 0.000 1.361 141 G CA 1.258 46.370 45.100 0.021 0.000 0.969 141 G HN 0.820 nan 8.290 nan 0.000 0.528 142 D N 0.129 120.535 120.400 0.009 0.000 2.346 142 D HA 0.327 4.968 4.640 0.002 0.000 0.248 142 D C 0.866 177.168 176.300 0.003 0.000 1.173 142 D CA -0.291 53.712 54.000 0.006 0.000 0.878 142 D CB -0.020 40.782 40.800 0.002 0.000 0.919 142 D HN 0.348 nan 8.370 nan 0.000 0.513 143 L N 1.327 122.553 121.223 0.005 0.000 2.455 143 L HA 0.139 4.480 4.340 0.002 0.000 0.272 143 L C 0.192 177.061 176.870 -0.001 0.000 1.174 143 L CA -0.075 54.766 54.840 0.002 0.000 0.869 143 L CB 0.584 42.645 42.059 0.004 0.000 1.130 143 L HN -0.010 nan 8.230 nan 0.000 0.474 144 D N 6.252 126.649 120.400 -0.005 0.000 2.472 144 D HA 0.018 4.660 4.640 0.002 0.000 0.248 144 D C -1.738 174.558 176.300 -0.007 0.000 1.174 144 D CA -1.145 52.849 54.000 -0.009 0.000 0.883 144 D CB 1.137 41.928 40.800 -0.015 0.000 1.149 144 D HN 0.325 nan 8.370 nan 0.000 0.488 145 P HA -0.151 nan 4.420 nan 0.000 0.216 145 P C 1.519 178.815 177.300 -0.007 0.000 1.150 145 P CA 0.463 63.559 63.100 -0.006 0.000 0.837 145 P CB 0.254 31.948 31.700 -0.010 0.000 0.786 146 V N 0.039 119.945 119.914 -0.013 0.000 2.407 146 V HA -0.218 3.903 4.120 0.002 0.000 0.248 146 V C 2.262 178.352 176.094 -0.007 0.000 1.055 146 V CA 2.273 64.564 62.300 -0.015 0.000 1.049 146 V CB -1.569 30.237 31.823 -0.028 0.000 0.662 146 V HN 0.117 nan 8.190 nan 0.000 0.455 147 A N -1.179 121.637 122.820 -0.006 0.000 2.218 147 A HA 0.450 4.772 4.320 0.002 0.000 0.209 147 A C 2.102 179.692 177.584 0.009 0.000 1.168 147 A CA 1.121 53.160 52.037 0.004 0.000 0.804 147 A CB -0.161 18.837 19.000 -0.003 0.000 0.834 147 A HN 0.501 nan 8.150 nan 0.000 0.482 148 A N -0.520 122.303 122.820 0.006 0.000 1.993 148 A HA 0.489 4.810 4.320 0.002 0.000 0.207 148 A C 2.332 179.926 177.584 0.015 0.000 1.224 148 A CA 1.165 53.208 52.037 0.010 0.000 0.749 148 A CB -0.876 18.129 19.000 0.009 0.000 0.884 148 A HN 0.902 nan 8.150 nan 0.000 0.467 149 A N 1.104 123.932 122.820 0.013 0.000 1.915 149 A HA -0.177 4.144 4.320 0.002 0.000 0.220 149 A C 0.139 177.734 177.584 0.019 0.000 1.198 149 A CA 2.449 54.495 52.037 0.014 0.000 0.647 149 A CB -1.913 17.088 19.000 0.002 0.000 0.825 149 A HN 0.430 nan 8.150 nan 0.000 0.456 150 P HA -0.149 nan 4.420 nan 0.000 0.216 150 P C 1.389 178.704 177.300 0.026 0.000 1.150 150 P CA 0.938 64.050 63.100 0.021 0.000 0.837 150 P CB -0.236 31.487 31.700 0.038 0.000 0.786 151 L N -0.860 120.377 121.223 0.023 0.000 2.137 151 L HA -0.208 4.133 4.340 0.002 0.000 0.213 151 L C 2.238 179.146 176.870 0.063 0.000 1.085 151 L CA 2.304 57.158 54.840 0.023 0.000 0.760 151 L CB -1.931 40.133 42.059 0.008 0.000 0.893 151 L HN 0.192 nan 8.230 nan 0.000 0.434 152 T N -5.036 109.571 114.554 0.087 0.000 3.072 152 T HA -0.117 4.234 4.350 0.002 0.000 0.266 152 T C 1.183 176.073 174.700 0.317 0.000 1.127 152 T CA 1.272 63.463 62.100 0.151 0.000 1.107 152 T CB 0.181 69.130 68.868 0.136 0.000 0.910 152 T HN 0.358 nan 8.240 nan 0.000 0.513 153 D N 0.306 120.834 120.400 0.214 0.000 2.900 153 D HA 0.337 4.978 4.640 0.002 0.000 0.175 153 D C 2.140 178.469 176.300 0.048 0.000 1.476 153 D CA 0.601 54.711 54.000 0.183 0.000 1.488 153 D CB -0.488 40.352 40.800 0.067 0.000 1.426 153 D HN 0.174 nan 8.370 nan 0.000 0.295 154 A N 0.762 123.584 122.820 0.003 0.000 2.042 154 A HA 0.001 4.322 4.320 0.002 0.000 0.222 154 A C 2.046 179.602 177.584 -0.047 0.000 1.167 154 A CA 2.694 54.708 52.037 -0.038 0.000 0.649 154 A CB -1.073 17.912 19.000 -0.026 0.000 0.809 154 A HN 0.379 nan 8.150 nan 0.000 0.457 155 G N -0.772 108.031 108.800 0.005 0.000 2.439 155 G HA2 0.081 4.042 3.960 0.002 0.000 0.212 155 G HA3 0.081 4.042 3.960 0.002 0.000 0.212 155 G C 1.402 176.363 174.900 0.103 0.000 1.199 155 G CA 0.782 45.893 45.100 0.019 0.000 0.807 155 G HN 0.452 nan 8.290 nan 0.000 0.537 156 L N 1.361 122.673 121.223 0.148 0.000 2.046 156 L HA 0.009 4.351 4.340 0.002 0.000 0.208 156 L C 2.816 179.867 176.870 0.303 0.000 1.077 156 L CA 2.542 57.513 54.840 0.219 0.000 0.747 156 L CB -1.049 41.167 42.059 0.261 0.000 0.896 156 L HN 0.211 nan 8.230 nan 0.000 0.432 157 T N 0.611 115.319 114.554 0.256 0.000 2.639 157 T HA -0.074 4.278 4.350 0.002 0.000 0.261 157 T C -0.316 174.572 174.700 0.314 0.000 1.053 157 T CA 1.832 64.084 62.100 0.254 0.000 1.158 157 T CB -1.296 67.640 68.868 0.115 0.000 0.863 157 T HN 0.245 nan 8.240 nan 0.000 0.413 158 P HA -0.150 nan 4.420 nan 0.000 0.216 158 P C 1.078 178.485 177.300 0.178 0.000 1.154 158 P CA 1.187 64.455 63.100 0.279 0.000 0.865 158 P CB -0.157 31.571 31.700 0.047 0.000 0.789 159 Y N -0.919 119.431 120.300 0.083 0.000 2.181 159 Y HA -0.280 4.271 4.550 0.001 0.000 0.288 159 Y C 2.758 178.721 175.900 0.106 0.000 1.146 159 Y CA 2.016 60.153 58.100 0.061 0.000 1.164 159 Y CB -0.861 37.640 38.460 0.068 0.000 0.982 159 Y HN 0.021 nan 8.280 nan 0.000 0.515 160 H N -0.258 118.972 119.070 0.267 0.000 2.293 160 H HA -0.148 4.409 4.556 0.002 0.000 0.300 160 H C 2.218 177.637 175.328 0.152 0.000 1.082 160 H CA 1.977 58.149 56.048 0.207 0.000 1.308 160 H CB -0.648 29.240 29.762 0.209 0.000 1.375 160 H HN 0.337 nan 8.280 nan 0.000 0.495 161 A N 0.543 123.430 122.820 0.112 0.000 1.958 161 A HA -0.186 4.135 4.320 0.002 0.000 0.221 161 A C 2.605 180.271 177.584 0.135 0.000 1.178 161 A CA 2.054 54.181 52.037 0.150 0.000 0.642 161 A CB -0.956 18.232 19.000 0.313 0.000 0.816 161 A HN 0.562 nan 8.150 nan 0.000 0.453 162 I N -0.519 120.022 120.570 -0.049 0.000 2.333 162 I HA -0.150 4.022 4.170 0.002 0.000 0.246 162 I C 2.426 178.447 176.117 -0.160 0.000 1.106 162 I CA 1.233 62.445 61.300 -0.147 0.000 1.411 162 I CB -0.171 37.592 38.000 -0.396 0.000 1.082 162 I HN 0.206 nan 8.210 nan 0.000 0.420 163 S N 0.537 116.081 115.700 -0.260 0.000 2.447 163 S HA -0.097 4.374 4.470 0.002 0.000 0.233 163 S C 1.964 176.467 174.600 -0.161 0.000 1.006 163 S CA 0.829 58.890 58.200 -0.232 0.000 0.957 163 S CB -0.303 62.793 63.200 -0.174 0.000 0.773 163 S HN 0.365 nan 8.310 nan 0.000 0.507 164 R N 0.784 121.160 120.500 -0.207 0.000 2.127 164 R HA -0.069 4.272 4.340 0.002 0.000 0.238 164 R C 1.569 177.761 176.300 -0.180 0.000 1.134 164 R CA 1.651 57.641 56.100 -0.183 0.000 0.975 164 R CB -0.192 29.988 30.300 -0.199 0.000 0.865 164 R HN 0.513 nan 8.270 nan 0.000 0.447 165 V N -3.212 116.596 119.914 -0.177 0.000 3.329 165 V HA 0.119 4.240 4.120 0.002 0.000 0.317 165 V C 1.140 177.188 176.094 -0.077 0.000 1.495 165 V CA -0.208 61.982 62.300 -0.184 0.000 1.105 165 V CB 0.324 31.923 31.823 -0.373 0.000 0.985 165 V HN 0.002 nan 8.190 nan 0.000 0.475 166 L N 1.938 123.121 121.223 -0.067 0.000 2.129 166 L HA 0.067 4.409 4.340 0.002 0.000 0.212 166 L C -0.194 176.658 176.870 -0.030 0.000 1.087 166 L CA 2.610 57.420 54.840 -0.050 0.000 0.757 166 L CB -1.353 40.654 42.059 -0.088 0.000 0.896 166 L HN 0.312 nan 8.230 nan 0.000 0.434 167 P HA -0.148 nan 4.420 nan 0.000 0.221 167 P C 2.002 179.296 177.300 -0.011 0.000 1.145 167 P CA 1.258 64.347 63.100 -0.018 0.000 0.795 167 P CB -0.050 31.640 31.700 -0.018 0.000 0.775 168 L N -1.486 119.729 121.223 -0.013 0.000 2.201 168 L HA -0.063 4.278 4.340 0.002 0.000 0.212 168 L C 1.453 178.331 176.870 0.014 0.000 1.105 168 L CA 0.797 55.637 54.840 -0.001 0.000 0.775 168 L CB -0.735 41.322 42.059 -0.005 0.000 0.913 168 L HN -0.028 nan 8.230 nan 0.000 0.440 169 L N 0.821 122.056 121.223 0.020 0.000 2.955 169 L HA 0.209 4.551 4.340 0.002 0.000 0.238 169 L C 1.070 177.952 176.870 0.020 0.000 1.359 169 L CA -0.612 54.248 54.840 0.034 0.000 1.214 169 L CB -1.019 41.071 42.059 0.053 0.000 1.600 169 L HN 0.052 nan 8.230 nan 0.000 0.442 170 G N 0.559 109.368 108.800 0.015 0.000 2.621 170 G HA2 0.348 4.309 3.960 0.002 0.000 0.271 170 G HA3 0.348 4.309 3.960 0.002 0.000 0.271 170 G C -2.525 172.384 174.900 0.014 0.000 1.236 170 G CA -1.120 43.986 45.100 0.011 0.000 0.958 170 G HN 0.091 nan 8.290 nan 0.000 0.512 171 P HA 0.170 nan 4.420 nan 0.000 0.265 171 P C 0.993 178.301 177.300 0.013 0.000 1.187 171 P CA 1.602 64.710 63.100 0.012 0.000 0.766 171 P CB 0.881 32.587 31.700 0.010 0.000 0.820 172 G N 1.375 110.184 108.800 0.014 0.000 2.320 172 G HA2 -0.263 3.698 3.960 0.002 0.000 0.242 172 G HA3 -0.263 3.698 3.960 0.002 0.000 0.242 172 G C 0.483 175.394 174.900 0.018 0.000 1.033 172 G CA 0.352 45.461 45.100 0.014 0.000 0.620 172 G HN 0.838 nan 8.290 nan 0.000 0.517 173 S N -0.000 115.713 115.700 0.022 0.000 2.600 173 S HA 0.657 5.128 4.470 0.002 0.000 0.265 173 S C -0.037 174.584 174.600 0.035 0.000 1.325 173 S CA 0.906 59.123 58.200 0.028 0.000 1.002 173 S CB 1.836 65.056 63.200 0.034 0.000 0.921 173 S HN 0.826 nan 8.310 nan 0.000 0.554 174 T N 1.221 115.800 114.554 0.041 0.000 2.886 174 T HA 0.734 5.086 4.350 0.002 0.000 0.292 174 T C -0.568 174.178 174.700 0.077 0.000 1.012 174 T CA -0.439 61.691 62.100 0.050 0.000 0.982 174 T CB 1.514 70.403 68.868 0.035 0.000 1.018 174 T HN 1.049 nan 8.240 nan 0.000 0.451 175 A N 2.431 125.318 122.820 0.112 0.000 2.350 175 A HA 0.851 5.173 4.320 0.002 0.000 0.324 175 A C -0.695 176.995 177.584 0.175 0.000 1.118 175 A CA -0.653 51.504 52.037 0.200 0.000 0.783 175 A CB 1.125 20.292 19.000 0.279 0.000 1.236 175 A HN 0.667 nan 8.150 nan 0.000 0.457 176 V N 2.331 122.362 119.914 0.195 0.000 2.459 176 V HA 0.482 4.603 4.120 0.002 0.000 0.295 176 V C -0.491 175.747 176.094 0.241 0.000 1.029 176 V CA -0.460 61.930 62.300 0.150 0.000 0.874 176 V CB 1.666 33.527 31.823 0.063 0.000 0.985 176 V HN 0.654 nan 8.190 nan 0.000 0.438 177 V N 6.400 126.442 119.914 0.213 0.000 2.409 177 V HA 0.517 4.638 4.120 0.002 0.000 0.291 177 V C -0.284 175.941 176.094 0.219 0.000 1.020 177 V CA -0.381 62.094 62.300 0.292 0.000 0.848 177 V CB 1.750 33.736 31.823 0.272 0.000 0.990 177 V HN 0.672 nan 8.190 nan 0.000 0.430 178 I N 4.267 124.980 120.570 0.237 0.000 2.362 178 I HA 0.729 4.901 4.170 0.002 0.000 0.289 178 I C 0.630 176.875 176.117 0.214 0.000 0.994 178 I CA -0.358 61.035 61.300 0.156 0.000 1.158 178 I CB 1.569 39.612 38.000 0.071 0.000 1.315 178 I HN 0.843 nan 8.210 nan 0.000 0.451 179 G N 4.500 113.386 108.800 0.143 0.000 3.391 179 G HA2 -0.094 3.868 3.960 0.002 0.000 0.683 179 G HA3 -0.094 3.868 3.960 0.002 0.000 0.683 179 G C -0.757 174.199 174.900 0.093 0.000 1.071 179 G CA -1.018 44.155 45.100 0.121 0.000 0.904 179 G HN 0.453 nan 8.290 nan 0.000 0.452 180 V N 3.487 123.427 119.914 0.043 0.000 2.306 180 V HA 0.633 4.754 4.120 0.002 0.000 0.286 180 V C 1.395 177.486 176.094 -0.005 0.000 1.404 180 V CA 0.689 62.996 62.300 0.013 0.000 1.467 180 V CB 0.005 31.830 31.823 0.004 0.000 1.459 180 V HN 1.188 nan 8.190 nan 0.000 0.518 181 G N 0.921 109.721 108.800 0.001 0.000 3.019 181 G HA2 0.519 4.480 3.960 0.002 0.000 0.152 181 G HA3 0.519 4.480 3.960 0.002 0.000 0.152 181 G C 1.130 176.063 174.900 0.054 0.000 1.320 181 G CA 0.271 45.373 45.100 0.003 0.000 1.013 181 G HN 0.464 nan 8.290 nan 0.000 0.593 182 G N 0.044 108.873 108.800 0.049 0.000 2.679 182 G HA2 -0.198 3.763 3.960 0.002 0.000 0.217 182 G HA3 -0.198 3.763 3.960 0.002 0.000 0.217 182 G C 1.725 176.658 174.900 0.055 0.000 1.267 182 G CA 1.404 46.559 45.100 0.091 0.000 0.799 182 G HN 0.309 nan 8.290 nan 0.000 0.606 183 L N 1.594 122.746 121.223 -0.119 0.000 2.141 183 L HA 0.154 4.496 4.340 0.002 0.000 0.209 183 L C 3.093 179.586 176.870 -0.628 0.000 1.094 183 L CA 1.544 56.171 54.840 -0.354 0.000 0.763 183 L CB -0.817 40.994 42.059 -0.413 0.000 0.908 183 L HN 0.309 nan 8.230 nan 0.000 0.437 184 G N -0.623 107.886 108.800 -0.485 0.000 2.453 184 G HA2 -0.302 3.659 3.960 0.002 0.000 0.215 184 G HA3 -0.302 3.659 3.960 0.002 0.000 0.215 184 G C 1.552 176.311 174.900 -0.235 0.000 1.201 184 G CA 0.977 45.813 45.100 -0.439 0.000 0.784 184 G HN 0.599 nan 8.290 nan 0.000 0.545 185 H N 0.500 119.447 119.070 -0.206 0.000 2.456 185 H HA 0.006 4.563 4.556 0.002 0.000 0.296 185 H C 2.249 177.496 175.328 -0.135 0.000 1.079 185 H CA 1.477 57.428 56.048 -0.162 0.000 1.322 185 H CB -0.695 28.954 29.762 -0.189 0.000 1.388 185 H HN 0.244 nan 8.280 nan 0.000 0.538 186 V N 1.308 120.766 119.914 -0.760 0.000 2.488 186 V HA -0.050 4.071 4.120 0.002 0.000 0.246 186 V C 3.081 178.998 176.094 -0.295 0.000 1.046 186 V CA 1.152 63.122 62.300 -0.550 0.000 1.053 186 V CB -1.117 30.423 31.823 -0.472 0.000 0.679 186 V HN 0.604 nan 8.190 nan 0.000 0.458 187 G N 1.320 109.921 108.800 -0.331 0.000 2.721 187 G HA2 -0.324 3.637 3.960 0.002 0.000 0.218 187 G HA3 -0.324 3.637 3.960 0.002 0.000 0.218 187 G C 1.493 176.308 174.900 -0.142 0.000 1.265 187 G CA 1.714 46.671 45.100 -0.238 0.000 0.796 187 G HN 0.451 nan 8.290 nan 0.000 0.620 188 I N 0.388 120.898 120.570 -0.101 0.000 2.141 188 I HA -0.423 3.749 4.170 0.002 0.000 0.243 188 I C 3.015 179.100 176.117 -0.053 0.000 1.035 188 I CA 2.303 63.572 61.300 -0.052 0.000 1.302 188 I CB -0.703 37.279 38.000 -0.030 0.000 1.006 188 I HN 0.352 nan 8.210 nan 0.000 0.413 189 Q N 0.337 120.097 119.800 -0.067 0.000 2.124 189 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 189 Q C 2.379 178.361 176.000 -0.029 0.000 0.977 189 Q CA 1.425 57.204 55.803 -0.041 0.000 0.850 189 Q CB -0.091 28.618 28.738 -0.049 0.000 0.901 189 Q HN 0.577 nan 8.270 nan 0.000 0.429 190 I N 0.553 121.099 120.570 -0.040 0.000 2.163 190 I HA -0.316 3.855 4.170 0.002 0.000 0.243 190 I C 2.115 178.208 176.117 -0.040 0.000 1.085 190 I CA 1.145 62.443 61.300 -0.003 0.000 1.347 190 I CB -0.243 37.761 38.000 0.008 0.000 1.044 190 I HN 0.220 nan 8.210 nan 0.000 0.408 191 L N 0.153 121.328 121.223 -0.079 0.000 2.042 191 L HA -0.219 4.123 4.340 0.002 0.000 0.210 191 L C 2.817 179.668 176.870 -0.031 0.000 1.076 191 L CA 1.118 55.912 54.840 -0.076 0.000 0.749 191 L CB -0.635 41.376 42.059 -0.080 0.000 0.893 191 L HN 0.239 nan 8.230 nan 0.000 0.432 192 R N 0.216 120.705 120.500 -0.017 0.000 2.081 192 R HA -0.097 4.245 4.340 0.002 0.000 0.235 192 R C 2.300 178.601 176.300 0.003 0.000 1.131 192 R CA 1.488 57.587 56.100 -0.002 0.000 0.960 192 R CB -1.226 29.076 30.300 0.003 0.000 0.856 192 R HN 0.372 nan 8.270 nan 0.000 0.436 193 A N 1.174 123.998 122.820 0.007 0.000 1.845 193 A HA -0.126 4.195 4.320 0.002 0.000 0.215 193 A C 2.147 179.744 177.584 0.021 0.000 1.195 193 A CA 2.316 54.366 52.037 0.022 0.000 0.616 193 A CB -0.525 18.500 19.000 0.042 0.000 0.832 193 A HN 0.237 nan 8.150 nan 0.000 0.443 194 V N -2.542 117.378 119.914 0.010 0.000 3.542 194 V HA 0.431 4.552 4.120 0.002 0.000 0.296 194 V C 0.425 176.509 176.094 -0.017 0.000 1.364 194 V CA 0.655 62.956 62.300 0.001 0.000 1.118 194 V CB -0.963 30.849 31.823 -0.017 0.000 0.972 194 V HN 0.811 nan 8.190 nan 0.000 0.430 195 S N -0.514 115.178 115.700 -0.014 0.000 2.618 195 S HA 0.816 5.287 4.470 0.002 0.000 0.277 195 S C 0.329 174.930 174.600 0.002 0.000 1.138 195 S CA 0.004 58.199 58.200 -0.008 0.000 0.844 195 S CB 1.760 64.953 63.200 -0.013 0.000 1.127 195 S HN 0.980 nan 8.310 nan 0.000 0.474 196 A N 0.593 123.417 122.820 0.007 0.000 2.337 196 A HA 0.706 5.027 4.320 0.002 0.000 0.227 196 A C 1.053 178.647 177.584 0.016 0.000 1.259 196 A CA 0.210 52.253 52.037 0.011 0.000 0.870 196 A CB -1.142 17.864 19.000 0.011 0.000 0.927 196 A HN 1.445 nan 8.150 nan 0.000 0.497 197 A N 0.443 123.275 122.820 0.020 0.000 2.462 197 A HA 0.411 4.733 4.320 0.002 0.000 0.243 197 A C 0.711 178.313 177.584 0.030 0.000 1.076 197 A CA -0.394 51.661 52.037 0.031 0.000 0.773 197 A CB -0.036 18.993 19.000 0.048 0.000 1.010 197 A HN 0.563 nan 8.150 nan 0.000 0.493 198 R N 1.894 122.413 120.500 0.032 0.000 2.489 198 R HA 0.354 4.695 4.340 0.002 0.000 0.287 198 R C -1.147 175.178 176.300 0.043 0.000 1.053 198 R CA 0.008 56.127 56.100 0.031 0.000 1.036 198 R CB 0.208 30.524 30.300 0.027 0.000 0.966 198 R HN 0.467 nan 8.270 nan 0.000 0.432 199 V N 7.082 127.020 119.914 0.039 0.000 2.417 199 V HA 0.394 4.515 4.120 0.002 0.000 0.291 199 V C 0.119 176.242 176.094 0.048 0.000 1.024 199 V CA -0.639 61.691 62.300 0.051 0.000 0.861 199 V CB 1.638 33.485 31.823 0.040 0.000 0.985 199 V HN 0.679 nan 8.190 nan 0.000 0.436 200 I N 4.120 124.725 120.570 0.060 0.000 2.389 200 I HA 0.697 4.868 4.170 0.002 0.000 0.288 200 I C 0.380 176.533 176.117 0.061 0.000 0.999 200 I CA -0.404 60.926 61.300 0.050 0.000 1.129 200 I CB 1.783 39.809 38.000 0.044 0.000 1.288 200 I HN 0.708 nan 8.210 nan 0.000 0.444 201 A N 6.388 129.238 122.820 0.050 0.000 2.295 201 A HA 0.870 5.191 4.320 0.002 0.000 0.318 201 A C -0.693 176.920 177.584 0.048 0.000 1.134 201 A CA -0.463 51.609 52.037 0.058 0.000 0.827 201 A CB 1.345 20.371 19.000 0.044 0.000 1.136 201 A HN 0.451 nan 8.150 nan 0.000 0.493 202 V N 2.454 122.402 119.914 0.057 0.000 2.524 202 V HA 0.468 4.590 4.120 0.002 0.000 0.297 202 V C -0.926 175.193 176.094 0.042 0.000 1.035 202 V CA -0.580 61.746 62.300 0.043 0.000 0.867 202 V CB 1.525 33.372 31.823 0.040 0.000 1.004 202 V HN 1.008 nan 8.190 nan 0.000 0.426 203 D N 2.464 122.880 120.400 0.027 0.000 2.570 203 D HA 0.440 5.081 4.640 0.002 0.000 0.244 203 D C 0.477 176.786 176.300 0.014 0.000 1.178 203 D CA -0.598 53.416 54.000 0.024 0.000 0.881 203 D CB 3.095 43.907 40.800 0.020 0.000 1.453 203 D HN 0.349 nan 8.370 nan 0.000 0.447 204 L N 0.581 121.812 121.223 0.013 0.000 2.291 204 L HA -0.005 4.336 4.340 0.002 0.000 0.214 204 L C 0.491 177.366 176.870 0.009 0.000 1.120 204 L CA 0.861 55.707 54.840 0.010 0.000 0.799 204 L CB 0.055 42.121 42.059 0.011 0.000 0.925 204 L HN 0.341 nan 8.230 nan 0.000 0.446 205 D N -1.539 118.866 120.400 0.009 0.000 2.278 205 D HA 0.071 4.713 4.640 0.002 0.000 0.245 205 D C 0.551 176.853 176.300 0.003 0.000 1.052 205 D CA -0.434 53.570 54.000 0.006 0.000 0.834 205 D CB 1.286 42.090 40.800 0.007 0.000 1.194 205 D HN -0.134 nan 8.370 nan 0.000 0.481 206 D N 2.203 122.604 120.400 0.002 0.000 2.144 206 D HA -0.158 4.483 4.640 0.002 0.000 0.199 206 D C 1.098 177.396 176.300 -0.003 0.000 0.984 206 D CA 0.948 54.949 54.000 0.001 0.000 0.834 206 D CB 0.132 40.932 40.800 0.002 0.000 0.955 206 D HN 0.619 nan 8.370 nan 0.000 0.465 207 D N -0.028 120.369 120.400 -0.004 0.000 2.144 207 D HA -0.112 4.529 4.640 0.002 0.000 0.200 207 D C 1.886 178.174 176.300 -0.020 0.000 0.978 207 D CA 0.769 54.764 54.000 -0.009 0.000 0.833 207 D CB 0.259 41.054 40.800 -0.008 0.000 0.961 207 D HN -0.120 nan 8.370 nan 0.000 0.470 208 R N -0.018 120.471 120.500 -0.018 0.000 2.115 208 R HA 0.019 4.361 4.340 0.002 0.000 0.230 208 R C 2.359 178.646 176.300 -0.023 0.000 1.111 208 R CA 0.432 56.516 56.100 -0.028 0.000 0.976 208 R CB -0.902 29.388 30.300 -0.017 0.000 0.870 208 R HN 0.364 nan 8.270 nan 0.000 0.445 209 L N 0.245 121.462 121.223 -0.010 0.000 2.362 209 L HA -0.027 4.315 4.340 0.002 0.000 0.219 209 L C 2.333 179.198 176.870 -0.008 0.000 1.134 209 L CA 0.866 55.704 54.840 -0.004 0.000 0.807 209 L CB -0.409 41.652 42.059 0.003 0.000 0.927 209 L HN 0.111 nan 8.230 nan 0.000 0.447 210 A N -0.033 122.779 122.820 -0.014 0.000 1.935 210 A HA -0.107 4.214 4.320 0.002 0.000 0.214 210 A C 2.126 179.695 177.584 -0.025 0.000 1.178 210 A CA 0.738 52.768 52.037 -0.012 0.000 0.640 210 A CB -0.414 18.581 19.000 -0.008 0.000 0.825 210 A HN 0.283 nan 8.150 nan 0.000 0.447 211 L N 0.242 121.435 121.223 -0.051 0.000 2.042 211 L HA -0.092 4.249 4.340 0.002 0.000 0.210 211 L C 2.531 179.348 176.870 -0.088 0.000 1.076 211 L CA 2.236 57.011 54.840 -0.108 0.000 0.749 211 L CB -0.922 41.037 42.059 -0.167 0.000 0.893 211 L HN 0.343 nan 8.230 nan 0.000 0.432 212 A N -0.074 122.717 122.820 -0.048 0.000 1.859 212 A HA -0.240 4.081 4.320 0.002 0.000 0.217 212 A C 2.316 179.894 177.584 -0.010 0.000 1.198 212 A CA 2.018 54.043 52.037 -0.021 0.000 0.629 212 A CB -0.624 18.375 19.000 -0.002 0.000 0.830 212 A HN 0.490 nan 8.150 nan 0.000 0.446 213 R N -0.286 120.211 120.500 -0.004 0.000 2.094 213 R HA -0.194 4.147 4.340 0.002 0.000 0.239 213 R C 1.948 178.252 176.300 0.008 0.000 1.137 213 R CA 1.769 57.871 56.100 0.004 0.000 0.943 213 R CB -1.147 29.157 30.300 0.006 0.000 0.850 213 R HN 0.776 nan 8.270 nan 0.000 0.433 214 E N 0.230 120.432 120.200 0.004 0.000 2.136 214 E HA -0.185 4.166 4.350 0.002 0.000 0.202 214 E C 1.621 178.245 176.600 0.039 0.000 1.019 214 E CA 2.123 58.537 56.400 0.024 0.000 0.819 214 E CB 0.030 29.743 29.700 0.022 0.000 0.739 214 E HN 0.336 nan 8.360 nan 0.000 0.458 215 V N -4.566 115.358 119.914 0.016 0.000 3.542 215 V HA 0.509 4.630 4.120 0.002 0.000 0.296 215 V C 0.952 177.059 176.094 0.023 0.000 1.364 215 V CA 0.413 62.736 62.300 0.038 0.000 1.118 215 V CB 0.581 32.425 31.823 0.034 0.000 0.972 215 V HN 0.280 nan 8.190 nan 0.000 0.430 216 G N -0.493 108.317 108.800 0.017 0.000 2.370 216 G HA2 0.118 4.080 3.960 0.002 0.000 0.174 216 G HA3 0.118 4.080 3.960 0.002 0.000 0.174 216 G C 0.345 175.252 174.900 0.013 0.000 1.002 216 G CA -0.057 45.052 45.100 0.015 0.000 0.730 216 G HN 1.338 nan 8.290 nan 0.000 0.497 217 A N 0.741 123.569 122.820 0.012 0.000 2.488 217 A HA 0.511 4.833 4.320 0.002 0.000 0.249 217 A C 1.209 178.804 177.584 0.017 0.000 1.083 217 A CA 0.825 52.872 52.037 0.017 0.000 0.768 217 A CB 0.266 19.277 19.000 0.018 0.000 1.017 217 A HN 0.202 nan 8.150 nan 0.000 0.496 218 D N 1.182 121.595 120.400 0.020 0.000 2.117 218 D HA 0.104 4.745 4.640 0.002 0.000 0.198 218 D C 0.903 177.213 176.300 0.017 0.000 0.982 218 D CA 2.035 56.046 54.000 0.019 0.000 0.828 218 D CB 0.192 41.004 40.800 0.020 0.000 0.967 218 D HN 0.704 nan 8.370 nan 0.000 0.464 219 A N -0.412 122.420 122.820 0.020 0.000 2.532 219 A HA 0.727 5.048 4.320 0.002 0.000 0.290 219 A C -1.534 176.061 177.584 0.019 0.000 1.143 219 A CA -0.267 51.780 52.037 0.017 0.000 0.728 219 A CB 2.165 21.175 19.000 0.017 0.000 1.317 219 A HN 0.050 nan 8.150 nan 0.000 0.414 220 A N 0.376 123.206 122.820 0.016 0.000 2.385 220 A HA 0.636 4.957 4.320 0.002 0.000 0.290 220 A C -1.263 176.330 177.584 0.014 0.000 1.094 220 A CA -0.339 51.708 52.037 0.016 0.000 0.729 220 A CB 1.044 20.051 19.000 0.012 0.000 1.194 220 A HN 1.248 nan 8.150 nan 0.000 0.442 221 V N 2.588 122.511 119.914 0.016 0.000 2.513 221 V HA 0.399 4.520 4.120 0.002 0.000 0.299 221 V C 0.190 176.291 176.094 0.011 0.000 1.035 221 V CA -0.792 61.515 62.300 0.012 0.000 0.889 221 V CB 1.837 33.667 31.823 0.012 0.000 0.988 221 V HN 0.910 nan 8.190 nan 0.000 0.440 222 K N 3.109 123.513 120.400 0.007 0.000 2.368 222 K HA 0.258 4.580 4.320 0.002 0.000 0.282 222 K C 0.191 176.793 176.600 0.003 0.000 1.035 222 K CA 0.602 56.892 56.287 0.005 0.000 0.973 222 K CB 0.967 33.468 32.500 0.003 0.000 0.957 222 K HN 0.711 nan 8.250 nan 0.000 0.474 223 S N 2.091 117.793 115.700 0.003 0.000 2.617 223 S HA 0.740 5.211 4.470 0.002 0.000 0.269 223 S C 0.108 174.704 174.600 -0.007 0.000 1.292 223 S CA 0.628 58.827 58.200 -0.002 0.000 1.010 223 S CB 0.233 63.433 63.200 -0.000 0.000 0.944 223 S HN 0.956 nan 8.310 nan 0.000 0.536 224 G N 1.349 110.141 108.800 -0.013 0.000 2.295 224 G HA2 0.173 4.135 3.960 0.002 0.000 0.195 224 G HA3 0.173 4.135 3.960 0.002 0.000 0.195 224 G C 0.498 175.388 174.900 -0.018 0.000 1.269 224 G CA 0.025 45.116 45.100 -0.016 0.000 1.170 224 G HN 1.242 nan 8.290 nan 0.000 0.511 225 A N -0.339 122.472 122.820 -0.016 0.000 2.067 225 A HA 0.474 4.795 4.320 0.002 0.000 0.217 225 A C 2.426 180.002 177.584 -0.014 0.000 1.156 225 A CA 2.266 54.294 52.037 -0.017 0.000 0.683 225 A CB -0.568 18.423 19.000 -0.015 0.000 0.808 225 A HN 2.098 nan 8.150 nan 0.000 0.455 226 G N -1.006 107.788 108.800 -0.011 0.000 2.777 226 G HA2 0.250 4.212 3.960 0.002 0.000 0.211 226 G HA3 0.250 4.212 3.960 0.002 0.000 0.211 226 G C 1.499 176.393 174.900 -0.009 0.000 1.149 226 G CA 0.965 46.060 45.100 -0.009 0.000 0.785 226 G HN 0.604 nan 8.290 nan 0.000 0.536 227 A N 1.762 124.576 122.820 -0.010 0.000 1.859 227 A HA 0.095 4.416 4.320 0.002 0.000 0.217 227 A C 2.838 180.416 177.584 -0.011 0.000 1.198 227 A CA 2.564 54.596 52.037 -0.009 0.000 0.629 227 A CB -1.079 17.915 19.000 -0.011 0.000 0.830 227 A HN 0.819 nan 8.150 nan 0.000 0.446 228 A N -0.397 122.413 122.820 -0.017 0.000 1.917 228 A HA -0.245 4.077 4.320 0.002 0.000 0.219 228 A C 1.795 179.370 177.584 -0.015 0.000 1.182 228 A CA 2.187 54.212 52.037 -0.019 0.000 0.633 228 A CB -0.729 18.256 19.000 -0.025 0.000 0.819 228 A HN 0.508 nan 8.150 nan 0.000 0.448 229 D N -0.248 120.144 120.400 -0.013 0.000 2.144 229 D HA 0.013 4.654 4.640 0.002 0.000 0.200 229 D C 2.243 178.539 176.300 -0.007 0.000 0.978 229 D CA 1.417 55.411 54.000 -0.010 0.000 0.833 229 D CB -0.440 40.355 40.800 -0.009 0.000 0.961 229 D HN 0.424 nan 8.370 nan 0.000 0.470 230 A N 0.536 123.352 122.820 -0.005 0.000 1.933 230 A HA -0.131 4.191 4.320 0.002 0.000 0.218 230 A C 2.341 179.925 177.584 -0.001 0.000 1.175 230 A CA 0.856 52.892 52.037 -0.002 0.000 0.628 230 A CB -0.641 18.359 19.000 -0.000 0.000 0.814 230 A HN 0.179 nan 8.150 nan 0.000 0.444 231 I N -0.826 119.742 120.570 -0.002 0.000 2.133 231 I HA -0.259 3.912 4.170 0.002 0.000 0.238 231 I C 2.729 178.844 176.117 -0.003 0.000 1.074 231 I CA 1.321 62.621 61.300 -0.001 0.000 1.342 231 I CB -0.333 37.665 38.000 -0.003 0.000 1.053 231 I HN 0.266 nan 8.210 nan 0.000 0.404 232 R N 0.318 120.814 120.500 -0.008 0.000 2.117 232 R HA -0.248 4.093 4.340 0.002 0.000 0.243 232 R C 2.162 178.459 176.300 -0.004 0.000 1.143 232 R CA 1.589 57.684 56.100 -0.008 0.000 0.968 232 R CB -0.449 29.844 30.300 -0.012 0.000 0.863 232 R HN 0.323 nan 8.270 nan 0.000 0.444 233 E N 1.008 121.206 120.200 -0.003 0.000 2.110 233 E HA -0.128 4.224 4.350 0.002 0.000 0.193 233 E C 1.808 178.409 176.600 0.001 0.000 0.988 233 E CA 1.047 57.447 56.400 -0.001 0.000 0.804 233 E CB -0.057 29.642 29.700 -0.001 0.000 0.745 233 E HN 0.275 nan 8.360 nan 0.000 0.458 234 L N -0.444 120.781 121.223 0.003 0.000 2.162 234 L HA -0.025 4.316 4.340 0.002 0.000 0.205 234 L C 2.291 179.165 176.870 0.006 0.000 1.086 234 L CA 1.470 56.313 54.840 0.006 0.000 0.778 234 L CB -0.345 41.719 42.059 0.008 0.000 0.928 234 L HN 0.249 nan 8.230 nan 0.000 0.446 235 T N -2.705 111.851 114.554 0.004 0.000 3.148 235 T HA 0.331 4.682 4.350 0.002 0.000 0.253 235 T C 1.056 175.757 174.700 0.002 0.000 1.134 235 T CA 0.256 62.359 62.100 0.004 0.000 1.051 235 T CB -0.252 68.617 68.868 0.002 0.000 0.959 235 T HN 0.458 nan 8.240 nan 0.000 0.525 236 G N 0.311 109.111 108.800 0.001 0.000 2.752 236 G HA2 -0.014 3.947 3.960 0.002 0.000 0.234 236 G HA3 -0.014 3.947 3.960 0.002 0.000 0.234 236 G C 0.887 175.785 174.900 -0.003 0.000 1.367 236 G CA -0.374 44.726 45.100 -0.000 0.000 0.879 236 G HN 0.796 nan 8.290 nan 0.000 0.563 237 G N -1.065 107.733 108.800 -0.004 0.000 2.450 237 G HA2 -0.131 3.830 3.960 0.002 0.000 0.220 237 G HA3 -0.131 3.830 3.960 0.002 0.000 0.220 237 G C 1.559 176.453 174.900 -0.011 0.000 1.130 237 G CA 1.749 46.845 45.100 -0.008 0.000 0.760 237 G HN 0.939 nan 8.290 nan 0.000 0.557 238 Q N -0.220 119.576 119.800 -0.008 0.000 2.077 238 Q HA 0.127 4.468 4.340 0.002 0.000 0.206 238 Q C 1.435 177.426 176.000 -0.014 0.000 0.989 238 Q CA 1.158 56.956 55.803 -0.009 0.000 0.853 238 Q CB -0.236 28.500 28.738 -0.003 0.000 0.907 238 Q HN 0.601 nan 8.270 nan 0.000 0.418 239 G N -1.229 107.563 108.800 -0.013 0.000 2.566 239 G HA2 -0.021 3.940 3.960 0.002 0.000 0.599 239 G HA3 -0.021 3.940 3.960 0.002 0.000 0.599 239 G C -1.058 173.835 174.900 -0.012 0.000 1.292 239 G CA -0.480 44.610 45.100 -0.018 0.000 0.922 239 G HN 0.573 nan 8.290 nan 0.000 0.514 240 A N -0.327 122.482 122.820 -0.018 0.000 2.289 240 A HA 0.712 5.033 4.320 0.002 0.000 0.298 240 A C 1.521 179.095 177.584 -0.017 0.000 1.208 240 A CA 1.032 53.062 52.037 -0.011 0.000 0.845 240 A CB 0.481 19.473 19.000 -0.013 0.000 1.125 240 A HN 1.602 nan 8.150 nan 0.000 0.517 241 T N 1.654 116.209 114.554 0.002 0.000 2.665 241 T HA 0.079 4.431 4.350 0.002 0.000 0.268 241 T C 0.934 175.626 174.700 -0.014 0.000 1.035 241 T CA 2.077 64.179 62.100 0.004 0.000 1.151 241 T CB -0.163 68.720 68.868 0.025 0.000 0.862 241 T HN 1.263 nan 8.240 nan 0.000 0.438 242 A N -0.231 122.573 122.820 -0.027 0.000 2.587 242 A HA 0.679 5.001 4.320 0.002 0.000 0.293 242 A C -1.606 175.833 177.584 -0.240 0.000 1.087 242 A CA -0.665 51.280 52.037 -0.154 0.000 0.692 242 A CB 1.795 20.688 19.000 -0.180 0.000 1.291 242 A HN 0.076 nan 8.150 nan 0.000 0.407 243 V N 0.973 120.608 119.914 -0.466 0.000 2.525 243 V HA 0.481 4.602 4.120 0.002 0.000 0.299 243 V C -1.582 174.163 176.094 -0.582 0.000 1.034 243 V CA -0.154 61.936 62.300 -0.350 0.000 0.863 243 V CB 1.182 32.878 31.823 -0.212 0.000 0.999 243 V HN 0.682 nan 8.190 nan 0.000 0.423 244 F N 2.623 122.501 119.950 -0.119 0.000 2.293 244 F HA 0.415 4.943 4.527 0.002 0.000 0.370 244 F C 0.371 175.901 175.800 -0.449 0.000 1.090 244 F CA -0.634 57.175 58.000 -0.317 0.000 1.133 244 F CB 1.048 39.916 39.000 -0.220 0.000 1.360 244 F HN 0.411 nan 8.300 nan 0.000 0.489 245 D N 3.279 123.479 120.400 -0.334 0.000 2.441 245 D HA 0.143 4.784 4.640 0.002 0.000 0.221 245 D C 0.078 176.208 176.300 -0.284 0.000 1.156 245 D CA -0.135 53.734 54.000 -0.218 0.000 0.896 245 D CB 0.183 40.889 40.800 -0.156 0.000 1.028 245 D HN 0.273 nan 8.370 nan 0.000 0.509 246 F N 2.546 122.533 119.950 0.061 0.000 2.664 246 F HA 0.092 4.620 4.527 0.002 0.000 0.301 246 F C 1.597 177.408 175.800 0.019 0.000 1.126 246 F CA -0.172 57.856 58.000 0.046 0.000 1.373 246 F CB 0.349 39.379 39.000 0.049 0.000 1.042 246 F HN 0.251 nan 8.300 nan 0.000 0.535 247 V N -0.985 119.000 119.914 0.119 0.000 2.870 247 V HA 0.347 4.468 4.120 0.002 0.000 0.232 247 V C 1.793 177.937 176.094 0.082 0.000 1.161 247 V CA 0.783 63.134 62.300 0.086 0.000 1.204 247 V CB -0.537 31.309 31.823 0.038 0.000 1.003 247 V HN 0.255 nan 8.190 nan 0.000 0.499 248 G N 0.947 109.749 108.800 0.003 0.000 2.198 248 G HA2 -0.082 3.880 3.960 0.002 0.000 0.257 248 G HA3 -0.082 3.880 3.960 0.002 0.000 0.257 248 G C 0.150 175.031 174.900 -0.032 0.000 1.042 248 G CA 0.479 45.574 45.100 -0.009 0.000 0.791 248 G HN 1.035 nan 8.290 nan 0.000 0.502 249 A N -1.256 121.439 122.820 -0.209 0.000 2.252 249 A HA 0.803 5.124 4.320 0.002 0.000 0.305 249 A C 1.294 178.745 177.584 -0.220 0.000 1.097 249 A CA 0.837 52.619 52.037 -0.425 0.000 0.849 249 A CB 0.688 19.281 19.000 -0.678 0.000 1.142 249 A HN 0.497 nan 8.150 nan 0.000 0.499 250 Q N 0.410 120.092 119.800 -0.198 0.000 2.084 250 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 250 Q C 2.164 178.081 176.000 -0.139 0.000 0.978 250 Q CA 2.842 58.547 55.803 -0.163 0.000 0.844 250 Q CB -0.430 28.218 28.738 -0.150 0.000 0.898 250 Q HN 0.923 nan 8.270 nan 0.000 0.426 251 S N -1.114 114.508 115.700 -0.130 0.000 2.368 251 S HA -0.177 4.295 4.470 0.002 0.000 0.225 251 S C 2.058 176.604 174.600 -0.091 0.000 1.030 251 S CA 1.584 59.724 58.200 -0.098 0.000 0.999 251 S CB -1.290 61.859 63.200 -0.086 0.000 0.844 251 S HN 0.615 nan 8.310 nan 0.000 0.459 252 T N 0.795 115.288 114.554 -0.102 0.000 2.867 252 T HA 0.141 4.492 4.350 0.002 0.000 0.268 252 T C 1.810 176.456 174.700 -0.091 0.000 1.057 252 T CA 0.956 63.006 62.100 -0.083 0.000 1.136 252 T CB -0.740 68.081 68.868 -0.078 0.000 0.874 252 T HN 0.420 nan 8.240 nan 0.000 0.466 253 I N 1.550 122.056 120.570 -0.107 0.000 2.286 253 I HA -0.077 4.094 4.170 0.002 0.000 0.245 253 I C 2.375 178.431 176.117 -0.102 0.000 1.104 253 I CA 1.227 62.461 61.300 -0.111 0.000 1.397 253 I CB -0.352 37.576 38.000 -0.121 0.000 1.072 253 I HN 0.114 nan 8.210 nan 0.000 0.417 254 D N 0.704 121.046 120.400 -0.097 0.000 2.092 254 D HA -0.175 4.466 4.640 0.002 0.000 0.193 254 D C 2.205 178.463 176.300 -0.069 0.000 0.994 254 D CA 1.780 55.731 54.000 -0.080 0.000 0.828 254 D CB -0.575 40.180 40.800 -0.074 0.000 0.963 254 D HN 0.200 nan 8.370 nan 0.000 0.450 255 T N 0.556 115.070 114.554 -0.066 0.000 2.737 255 T HA -0.176 4.175 4.350 0.002 0.000 0.269 255 T C 1.928 176.590 174.700 -0.063 0.000 1.040 255 T CA 1.553 63.620 62.100 -0.056 0.000 1.142 255 T CB -0.341 68.499 68.868 -0.048 0.000 0.861 255 T HN 0.231 nan 8.240 nan 0.000 0.456 256 A N 1.470 124.242 122.820 -0.080 0.000 1.902 256 A HA -0.154 4.167 4.320 0.002 0.000 0.217 256 A C 2.304 179.829 177.584 -0.098 0.000 1.181 256 A CA 1.367 53.344 52.037 -0.099 0.000 0.623 256 A CB -0.512 18.411 19.000 -0.129 0.000 0.818 256 A HN 0.574 nan 8.150 nan 0.000 0.443 257 Q N -0.890 118.855 119.800 -0.091 0.000 2.172 257 Q HA -0.150 4.191 4.340 0.002 0.000 0.200 257 Q C 2.015 177.973 176.000 -0.070 0.000 0.964 257 Q CA 1.303 57.055 55.803 -0.085 0.000 0.855 257 Q CB -0.161 28.532 28.738 -0.075 0.000 0.918 257 Q HN 0.764 nan 8.270 nan 0.000 0.444 258 Q N 0.224 119.988 119.800 -0.060 0.000 2.369 258 Q HA -0.080 4.261 4.340 0.002 0.000 0.206 258 Q C 1.961 177.933 176.000 -0.047 0.000 0.963 258 Q CA 1.217 56.991 55.803 -0.049 0.000 0.894 258 Q CB 0.374 29.087 28.738 -0.041 0.000 0.965 258 Q HN 0.377 nan 8.270 nan 0.000 0.475 259 V N -4.907 114.975 119.914 -0.053 0.000 3.484 259 V HA 0.224 4.345 4.120 0.002 0.000 0.252 259 V C 0.887 176.949 176.094 -0.052 0.000 1.282 259 V CA -0.385 61.887 62.300 -0.047 0.000 1.104 259 V CB 0.199 31.998 31.823 -0.040 0.000 0.868 259 V HN 0.025 nan 8.190 nan 0.000 0.457 260 V N 2.226 122.098 119.914 -0.069 0.000 2.999 260 V HA 0.615 4.736 4.120 0.002 0.000 0.307 260 V C 0.855 176.913 176.094 -0.060 0.000 1.084 260 V CA 0.377 62.633 62.300 -0.074 0.000 1.155 260 V CB 0.892 32.653 31.823 -0.103 0.000 0.975 260 V HN 0.849 nan 8.190 nan 0.000 0.490 261 A N 5.440 128.232 122.820 -0.047 0.000 2.279 261 A HA 0.651 4.972 4.320 0.002 0.000 0.303 261 A C -0.092 177.473 177.584 -0.031 0.000 1.108 261 A CA -0.517 51.500 52.037 -0.034 0.000 0.830 261 A CB 0.842 19.830 19.000 -0.019 0.000 1.106 261 A HN 1.114 nan 8.150 nan 0.000 0.493 262 V N 2.065 121.964 119.914 -0.025 0.000 2.752 262 V HA 0.000 4.121 4.120 0.002 0.000 0.306 262 V C 1.111 177.216 176.094 0.017 0.000 1.099 262 V CA 1.558 63.858 62.300 -0.000 0.000 1.240 262 V CB -0.011 31.822 31.823 0.017 0.000 0.887 262 V HN 1.122 nan 8.190 nan 0.000 0.499 263 D N 2.087 122.507 120.400 0.034 0.000 2.983 263 D HA -0.149 4.492 4.640 0.002 0.000 0.225 263 D C 0.726 177.036 176.300 0.016 0.000 1.174 263 D CA 1.401 55.418 54.000 0.028 0.000 0.831 263 D CB -0.888 39.930 40.800 0.030 0.000 1.104 263 D HN 0.913 nan 8.370 nan 0.000 0.421 264 G N -1.451 107.352 108.800 0.004 0.000 2.630 264 G HA2 0.508 4.469 3.960 0.002 0.000 0.223 264 G HA3 0.508 4.469 3.960 0.002 0.000 0.223 264 G C -0.486 174.436 174.900 0.037 0.000 1.434 264 G CA 0.089 45.192 45.100 0.005 0.000 1.057 264 G HN 0.427 nan 8.290 nan 0.000 0.570 265 H N -2.191 116.799 119.070 -0.133 0.000 3.046 265 H HA 0.607 5.165 4.556 0.002 0.000 0.363 265 H C -1.444 173.729 175.328 -0.258 0.000 1.203 265 H CA -0.691 55.251 56.048 -0.177 0.000 1.169 265 H CB 1.609 31.264 29.762 -0.178 0.000 1.851 265 H HN 0.317 nan 8.280 nan 0.000 0.546 266 I N 2.852 122.928 120.570 -0.824 0.000 2.498 266 I HA 0.287 4.458 4.170 0.002 0.000 0.290 266 I C -0.534 175.075 176.117 -0.846 0.000 1.032 266 I CA -0.542 60.357 61.300 -0.668 0.000 1.073 266 I CB 2.130 39.897 38.000 -0.388 0.000 1.251 266 I HN 0.455 nan 8.210 nan 0.000 0.426 267 S N 4.999 120.354 115.700 -0.577 0.000 2.520 267 S HA 0.410 4.881 4.470 0.002 0.000 0.324 267 S C -0.440 174.020 174.600 -0.234 0.000 1.069 267 S CA -0.489 57.540 58.200 -0.285 0.000 1.121 267 S CB 0.747 63.927 63.200 -0.034 0.000 0.971 267 S HN 0.302 nan 8.310 nan 0.000 0.463 268 V N 6.913 126.728 119.914 -0.166 0.000 2.338 268 V HA 0.146 4.267 4.120 0.002 0.000 0.255 268 V C 0.899 176.950 176.094 -0.071 0.000 1.082 268 V CA 0.052 62.278 62.300 -0.123 0.000 0.951 268 V CB 0.689 32.461 31.823 -0.086 0.000 1.102 268 V HN 0.804 nan 8.190 nan 0.000 0.489 269 V N 3.828 123.674 119.914 -0.114 0.000 2.788 269 V HA 0.251 4.373 4.120 0.002 0.000 0.241 269 V C 1.586 177.689 176.094 0.015 0.000 1.083 269 V CA 0.954 63.231 62.300 -0.039 0.000 1.103 269 V CB -0.186 31.566 31.823 -0.119 0.000 0.800 269 V HN 0.806 nan 8.190 nan 0.000 0.476 270 G N 0.789 109.595 108.800 0.009 0.000 2.483 270 G HA2 0.415 4.376 3.960 0.002 0.000 0.248 270 G HA3 0.415 4.376 3.960 0.002 0.000 0.248 270 G C -0.605 174.293 174.900 -0.004 0.000 1.248 270 G CA -0.063 45.060 45.100 0.039 0.000 0.838 270 G HN 0.125 nan 8.290 nan 0.000 0.566 271 I N 2.060 122.584 120.570 -0.076 0.000 2.307 271 I HA 0.288 4.459 4.170 0.002 0.000 0.289 271 I C -0.396 175.638 176.117 -0.138 0.000 1.021 271 I CA -1.052 60.127 61.300 -0.202 0.000 1.224 271 I CB -0.004 37.656 38.000 -0.567 0.000 1.376 271 I HN 0.628 nan 8.210 nan 0.000 0.470 272 H N 3.290 122.330 119.070 -0.051 0.000 2.587 272 H HA 0.676 5.233 4.556 0.002 0.000 0.325 272 H C 0.548 175.953 175.328 0.129 0.000 1.012 272 H CA -0.133 55.961 56.048 0.077 0.000 1.213 272 H CB 1.653 31.444 29.762 0.047 0.000 1.431 272 H HN 0.934 nan 8.280 nan 0.000 0.492 273 A N 2.934 125.955 122.820 0.335 0.000 2.563 273 A HA 0.348 4.669 4.320 0.002 0.000 0.256 273 A C 1.540 179.250 177.584 0.211 0.000 1.056 273 A CA 0.982 53.206 52.037 0.312 0.000 0.775 273 A CB -0.999 18.192 19.000 0.318 0.000 0.973 273 A HN 1.261 nan 8.150 nan 0.000 0.516 274 G N 1.022 109.928 108.800 0.176 0.000 2.153 274 G HA2 0.151 4.112 3.960 0.002 0.000 0.252 274 G HA3 0.151 4.112 3.960 0.002 0.000 0.252 274 G C 0.420 175.435 174.900 0.192 0.000 0.994 274 G CA 0.471 45.674 45.100 0.171 0.000 0.698 274 G HN 2.252 nan 8.290 nan 0.000 0.521 275 A N 1.281 124.189 122.820 0.146 0.000 2.301 275 A HA 0.771 5.093 4.320 0.002 0.000 0.298 275 A C 0.300 177.924 177.584 0.068 0.000 1.185 275 A CA 0.092 52.155 52.037 0.044 0.000 0.830 275 A CB 0.461 19.472 19.000 0.018 0.000 1.112 275 A HN 1.187 nan 8.150 nan 0.000 0.508 276 H N 0.146 119.215 119.070 -0.002 0.000 2.928 276 H HA 0.788 5.346 4.556 0.002 0.000 0.371 276 H C -0.467 174.842 175.328 -0.032 0.000 1.186 276 H CA -0.442 55.597 56.048 -0.015 0.000 1.134 276 H CB 1.460 31.217 29.762 -0.008 0.000 1.824 276 H HN 0.707 nan 8.280 nan 0.000 0.554 277 A N 1.554 124.407 122.820 0.055 0.000 2.302 277 A HA 0.407 4.728 4.320 0.002 0.000 0.285 277 A C -0.183 177.450 177.584 0.082 0.000 1.105 277 A CA -0.785 51.250 52.037 -0.004 0.000 0.816 277 A CB 0.406 19.378 19.000 -0.046 0.000 1.067 277 A HN 0.665 nan 8.150 nan 0.000 0.489 278 K N 1.446 121.869 120.400 0.038 0.000 2.414 278 K HA 0.447 4.769 4.320 0.002 0.000 0.251 278 K C -1.382 175.223 176.600 0.008 0.000 1.037 278 K CA -0.255 56.073 56.287 0.068 0.000 0.980 278 K CB 1.461 34.001 32.500 0.067 0.000 1.280 278 K HN 0.379 nan 8.250 nan 0.000 0.451 279 V N 2.427 122.336 119.914 -0.008 0.000 2.304 279 V HA 0.584 4.705 4.120 0.002 0.000 0.269 279 V C 0.409 176.463 176.094 -0.067 0.000 1.036 279 V CA -0.719 61.547 62.300 -0.058 0.000 0.840 279 V CB 0.901 32.679 31.823 -0.074 0.000 1.036 279 V HN 0.877 nan 8.190 nan 0.000 0.466 280 G N 2.566 111.322 108.800 -0.074 0.000 2.677 280 G HA2 0.625 4.586 3.960 0.002 0.000 0.291 280 G HA3 0.625 4.586 3.960 0.002 0.000 0.291 280 G C -1.126 173.735 174.900 -0.065 0.000 1.435 280 G CA -0.817 44.248 45.100 -0.058 0.000 0.826 280 G HN 0.275 nan 8.290 nan 0.000 0.491 281 F N 0.382 120.374 119.950 0.070 0.000 2.607 281 F HA 0.329 4.857 4.527 0.002 0.000 0.374 281 F C 1.310 177.163 175.800 0.088 0.000 1.104 281 F CA 1.321 59.317 58.000 -0.005 0.000 1.296 281 F CB 0.105 39.066 39.000 -0.065 0.000 1.085 281 F HN 0.515 nan 8.300 nan 0.000 0.584 282 F N -0.874 119.193 119.950 0.195 0.000 2.496 282 F HA -0.356 4.172 4.527 0.002 0.000 0.523 282 F C 1.247 177.050 175.800 0.005 0.000 0.526 282 F CA 0.804 58.846 58.000 0.069 0.000 1.272 282 F CB -1.454 37.594 39.000 0.081 0.000 1.968 282 F HN 0.446 nan 8.300 nan 0.000 0.263 283 M N -0.292 119.389 119.600 0.136 0.000 2.428 283 M HA 0.418 4.899 4.480 0.002 0.000 0.239 283 M C 0.228 176.520 176.300 -0.012 0.000 1.121 283 M CA 0.784 56.120 55.300 0.061 0.000 1.019 283 M CB 1.184 33.818 32.600 0.056 0.000 1.485 283 M HN 0.263 nan 8.290 nan 0.000 0.484 284 I N -0.381 120.157 120.570 -0.054 0.000 2.842 284 I HA 0.343 4.514 4.170 0.002 0.000 0.296 284 I C -2.710 173.321 176.117 -0.143 0.000 1.538 284 I CA -1.737 59.507 61.300 -0.094 0.000 0.994 284 I CB 2.550 40.490 38.000 -0.100 0.000 1.372 284 I HN -0.153 nan 8.210 nan 0.000 0.478 285 P HA 0.261 nan 4.420 nan 0.000 0.272 285 P C -0.931 176.311 177.300 -0.097 0.000 1.230 285 P CA -0.129 62.856 63.100 -0.193 0.000 0.788 285 P CB 0.251 31.875 31.700 -0.128 0.000 0.949 286 F N 0.688 120.595 119.950 -0.072 0.000 2.595 286 F HA 0.231 4.759 4.527 0.002 0.000 0.359 286 F C 2.030 177.789 175.800 -0.069 0.000 1.147 286 F CA 1.062 59.019 58.000 -0.071 0.000 1.341 286 F CB -1.216 37.774 39.000 -0.017 0.000 1.104 286 F HN 0.669 nan 8.300 nan 0.000 0.603 287 G N 1.080 109.954 108.800 0.123 0.000 2.196 287 G HA2 -0.161 3.801 3.960 0.002 0.000 0.268 287 G HA3 -0.161 3.801 3.960 0.002 0.000 0.268 287 G C 0.229 175.140 174.900 0.018 0.000 0.975 287 G CA 0.111 45.241 45.100 0.051 0.000 0.648 287 G HN 1.149 nan 8.290 nan 0.000 0.538 288 A N 0.747 123.564 122.820 -0.005 0.000 2.310 288 A HA 0.697 5.019 4.320 0.002 0.000 0.300 288 A C 0.834 178.388 177.584 -0.050 0.000 1.269 288 A CA 0.786 52.805 52.037 -0.030 0.000 0.909 288 A CB 0.230 19.194 19.000 -0.059 0.000 1.144 288 A HN 1.681 nan 8.150 nan 0.000 0.540 289 S N 1.496 117.191 115.700 -0.009 0.000 2.601 289 S HA 0.648 5.119 4.470 0.002 0.000 0.271 289 S C -0.118 174.389 174.600 -0.155 0.000 1.305 289 S CA -0.590 57.607 58.200 -0.005 0.000 1.022 289 S CB 1.329 64.600 63.200 0.120 0.000 0.940 289 S HN 0.732 nan 8.310 nan 0.000 0.525 290 V N 1.660 121.483 119.914 -0.152 0.000 2.709 290 V HA 0.785 4.906 4.120 0.002 0.000 0.308 290 V C -0.498 175.518 176.094 -0.130 0.000 1.062 290 V CA -0.703 61.449 62.300 -0.246 0.000 0.901 290 V CB 1.574 33.292 31.823 -0.175 0.000 1.003 290 V HN 0.846 nan 8.190 nan 0.000 0.425 291 V N 3.364 123.194 119.914 -0.139 0.000 3.049 291 V HA 0.755 4.876 4.120 0.002 0.000 0.309 291 V C -0.304 175.796 176.094 0.010 0.000 1.148 291 V CA -0.160 62.142 62.300 0.003 0.000 0.990 291 V CB 3.087 34.990 31.823 0.133 0.000 1.039 291 V HN 1.063 nan 8.190 nan 0.000 0.430 292 T N 3.490 118.077 114.554 0.055 0.000 2.801 292 T HA 0.685 5.036 4.350 0.002 0.000 0.306 292 T C -2.406 172.406 174.700 0.185 0.000 1.020 292 T CA -1.372 60.779 62.100 0.085 0.000 0.948 292 T CB 1.084 69.986 68.868 0.058 0.000 0.962 292 T HN 0.601 nan 8.240 nan 0.000 0.465 293 P HA 0.374 nan 4.420 nan 0.000 0.281 293 P C -1.591 175.972 177.300 0.438 0.000 1.264 293 P CA -0.741 62.624 63.100 0.443 0.000 0.824 293 P CB 0.772 32.776 31.700 0.507 0.000 1.092 294 Y N 1.471 121.957 120.300 0.310 0.000 2.326 294 Y HA 0.375 4.926 4.550 0.001 0.000 0.329 294 Y C 0.580 176.499 175.900 0.032 0.000 0.973 294 Y CA -0.389 57.791 58.100 0.134 0.000 1.162 294 Y CB 0.420 38.972 38.460 0.154 0.000 1.147 294 Y HN 0.528 nan 8.280 nan 0.000 0.456 295 W N 3.516 124.498 121.300 -0.530 0.000 2.411 295 W HA -0.220 4.443 4.660 0.004 0.000 0.302 295 W C 0.277 176.542 176.519 -0.423 0.000 1.498 295 W CA 2.550 59.543 57.345 -0.586 0.000 1.464 295 W CB -1.412 27.440 29.460 -1.013 0.000 0.900 295 W HN 1.207 nan 8.180 nan 0.000 0.501 296 G N -1.884 106.801 108.800 -0.191 0.000 2.368 296 G HA2 0.505 4.466 3.960 0.002 0.000 0.293 296 G HA3 0.505 4.466 3.960 0.002 0.000 0.293 296 G C -0.512 174.331 174.900 -0.095 0.000 1.467 296 G CA 0.434 45.421 45.100 -0.188 0.000 0.804 296 G HN 0.869 nan 8.290 nan 0.000 0.535 297 T N -1.892 112.696 114.554 0.056 0.000 2.881 297 T HA 0.480 4.832 4.350 0.002 0.000 0.278 297 T C 1.452 176.181 174.700 0.047 0.000 0.982 297 T CA -0.310 61.839 62.100 0.081 0.000 0.989 297 T CB 1.964 70.876 68.868 0.072 0.000 1.058 297 T HN 0.565 nan 8.240 nan 0.000 0.529 298 R N 0.327 120.650 120.500 -0.296 0.000 2.080 298 R HA -0.112 4.229 4.340 0.002 0.000 0.236 298 R C 2.947 179.142 176.300 -0.174 0.000 1.137 298 R CA 2.067 57.878 56.100 -0.482 0.000 0.943 298 R CB -0.733 29.273 30.300 -0.492 0.000 0.846 298 R HN 0.885 nan 8.270 nan 0.000 0.431 299 S N 0.365 116.014 115.700 -0.085 0.000 2.419 299 S HA -0.139 4.332 4.470 0.002 0.000 0.233 299 S C 1.718 176.320 174.600 0.003 0.000 1.016 299 S CA 1.146 59.329 58.200 -0.029 0.000 0.974 299 S CB -0.117 63.086 63.200 0.005 0.000 0.786 299 S HN 0.343 nan 8.310 nan 0.000 0.492 300 E N 0.561 120.793 120.200 0.053 0.000 2.106 300 E HA -0.010 4.342 4.350 0.002 0.000 0.192 300 E C 1.936 178.474 176.600 -0.104 0.000 0.984 300 E CA 0.900 57.344 56.400 0.072 0.000 0.806 300 E CB -0.235 29.639 29.700 0.289 0.000 0.750 300 E HN 0.414 nan 8.360 nan 0.000 0.458 301 L N 0.446 121.660 121.223 -0.015 0.000 2.056 301 L HA -0.125 4.216 4.340 0.002 0.000 0.207 301 L C 1.980 178.801 176.870 -0.082 0.000 1.078 301 L CA 1.715 56.542 54.840 -0.022 0.000 0.749 301 L CB -0.245 41.877 42.059 0.106 0.000 0.901 301 L HN 0.165 nan 8.230 nan 0.000 0.433 302 M N -1.137 118.421 119.600 -0.069 0.000 2.374 302 M HA -0.179 4.303 4.480 0.002 0.000 0.264 302 M C 1.951 178.190 176.300 -0.103 0.000 1.067 302 M CA 1.413 56.675 55.300 -0.063 0.000 1.103 302 M CB -0.237 32.336 32.600 -0.044 0.000 1.402 302 M HN 0.313 nan 8.290 nan 0.000 0.444 303 E N -0.411 119.684 120.200 -0.175 0.000 2.076 303 E HA -0.110 4.241 4.350 0.002 0.000 0.190 303 E C 2.054 178.430 176.600 -0.373 0.000 0.979 303 E CA 0.944 57.199 56.400 -0.241 0.000 0.807 303 E CB 0.093 29.654 29.700 -0.231 0.000 0.761 303 E HN 0.256 nan 8.360 nan 0.000 0.454 304 V N 0.921 120.529 119.914 -0.509 0.000 2.261 304 V HA -0.253 3.868 4.120 0.002 0.000 0.246 304 V C 2.336 178.336 176.094 -0.158 0.000 1.047 304 V CA 1.402 63.478 62.300 -0.373 0.000 1.015 304 V CB -0.460 31.183 31.823 -0.300 0.000 0.642 304 V HN 0.140 nan 8.190 nan 0.000 0.446 305 V N 0.476 120.326 119.914 -0.108 0.000 2.324 305 V HA -0.329 3.792 4.120 0.002 0.000 0.250 305 V C 2.746 178.812 176.094 -0.046 0.000 1.060 305 V CA 2.202 64.470 62.300 -0.053 0.000 1.042 305 V CB -1.280 30.526 31.823 -0.027 0.000 0.650 305 V HN 0.581 nan 8.190 nan 0.000 0.450 306 A N -0.621 122.165 122.820 -0.057 0.000 1.940 306 A HA -0.190 4.131 4.320 0.002 0.000 0.219 306 A C 2.250 179.819 177.584 -0.026 0.000 1.176 306 A CA 1.890 53.906 52.037 -0.035 0.000 0.631 306 A CB -0.510 18.471 19.000 -0.032 0.000 0.814 306 A HN 0.507 nan 8.150 nan 0.000 0.446 307 L N -1.165 120.033 121.223 -0.040 0.000 2.056 307 L HA -0.190 4.152 4.340 0.002 0.000 0.207 307 L C 3.137 180.000 176.870 -0.012 0.000 1.078 307 L CA 1.149 55.980 54.840 -0.015 0.000 0.749 307 L CB -0.600 41.454 42.059 -0.008 0.000 0.901 307 L HN 0.484 nan 8.230 nan 0.000 0.433 308 A N -0.003 122.804 122.820 -0.021 0.000 1.855 308 A HA -0.207 4.114 4.320 0.002 0.000 0.215 308 A C 2.309 179.888 177.584 -0.008 0.000 1.191 308 A CA 1.331 53.361 52.037 -0.012 0.000 0.613 308 A CB -0.511 18.481 19.000 -0.014 0.000 0.829 308 A HN 0.294 nan 8.150 nan 0.000 0.442 309 R N -0.572 119.923 120.500 -0.010 0.000 2.159 309 R HA -0.096 4.245 4.340 0.002 0.000 0.237 309 R C 1.932 178.230 176.300 -0.003 0.000 1.131 309 R CA 1.043 57.140 56.100 -0.006 0.000 0.982 309 R CB -0.366 29.931 30.300 -0.006 0.000 0.868 309 R HN 0.497 nan 8.270 nan 0.000 0.453 310 A N 0.151 122.969 122.820 -0.002 0.000 2.259 310 A HA 0.208 4.529 4.320 0.002 0.000 0.208 310 A C 1.158 178.744 177.584 0.003 0.000 1.201 310 A CA 0.594 52.632 52.037 0.002 0.000 0.824 310 A CB -0.083 18.920 19.000 0.005 0.000 0.838 310 A HN 0.409 nan 8.150 nan 0.000 0.485 311 G N -0.348 108.453 108.800 0.002 0.000 2.246 311 G HA2 -0.282 3.679 3.960 0.002 0.000 0.273 311 G HA3 -0.282 3.679 3.960 0.002 0.000 0.273 311 G C 0.668 175.572 174.900 0.007 0.000 1.055 311 G CA 0.623 45.725 45.100 0.003 0.000 0.851 311 G HN 0.583 nan 8.290 nan 0.000 0.500 312 R N -1.350 119.155 120.500 0.008 0.000 2.404 312 R HA 0.368 4.709 4.340 0.002 0.000 0.237 312 R C 0.484 176.792 176.300 0.012 0.000 0.907 312 R CA 0.056 56.163 56.100 0.012 0.000 1.063 312 R CB 0.566 30.876 30.300 0.017 0.000 1.134 312 R HN 0.403 nan 8.270 nan 0.000 0.529 313 L N 1.260 122.488 121.223 0.008 0.000 2.372 313 L HA 0.311 4.653 4.340 0.002 0.000 0.273 313 L C -1.040 175.841 176.870 0.020 0.000 0.989 313 L CA -0.860 53.982 54.840 0.004 0.000 0.841 313 L CB 1.936 43.987 42.059 -0.012 0.000 1.225 313 L HN -0.150 nan 8.230 nan 0.000 0.414 314 D N 4.822 125.252 120.400 0.049 0.000 2.485 314 D HA 0.249 4.891 4.640 0.002 0.000 0.221 314 D C -0.066 176.343 176.300 0.181 0.000 1.112 314 D CA -0.388 53.660 54.000 0.081 0.000 0.911 314 D CB 0.560 41.416 40.800 0.093 0.000 1.019 314 D HN 0.118 nan 8.370 nan 0.000 0.516 315 I N 3.397 124.047 120.570 0.134 0.000 2.529 315 I HA 0.086 4.258 4.170 0.002 0.000 0.284 315 I C 0.780 177.071 176.117 0.290 0.000 1.082 315 I CA -0.112 61.341 61.300 0.255 0.000 1.406 315 I CB 0.362 38.439 38.000 0.128 0.000 1.405 315 I HN 0.358 nan 8.210 nan 0.000 0.548 316 H N 4.643 123.880 119.070 0.277 0.000 2.519 316 H HA 0.390 4.947 4.556 0.002 0.000 0.316 316 H C 0.144 175.434 175.328 -0.064 0.000 1.065 316 H CA -0.308 55.720 56.048 -0.033 0.000 1.264 316 H CB 1.570 31.183 29.762 -0.247 0.000 1.413 316 H HN 0.656 nan 8.280 nan 0.000 0.465 317 T N 0.559 115.117 114.554 0.006 0.000 2.901 317 T HA 0.420 4.771 4.350 0.002 0.000 0.293 317 T C -0.520 174.143 174.700 -0.061 0.000 1.084 317 T CA -1.116 60.977 62.100 -0.012 0.000 1.008 317 T CB 3.168 72.030 68.868 -0.011 0.000 1.170 317 T HN 0.623 nan 8.240 nan 0.000 0.509 318 E N 0.282 120.438 120.200 -0.073 0.000 2.256 318 E HA 0.502 4.854 4.350 0.002 0.000 0.268 318 E C -1.167 175.226 176.600 -0.346 0.000 0.877 318 E CA -0.709 55.561 56.400 -0.218 0.000 0.757 318 E CB 1.964 31.530 29.700 -0.225 0.000 1.183 318 E HN 0.729 nan 8.360 nan 0.000 0.418 319 T N 3.807 118.088 114.554 -0.454 0.000 2.837 319 T HA 0.470 4.821 4.350 0.002 0.000 0.285 319 T C -0.915 173.418 174.700 -0.612 0.000 0.984 319 T CA -0.161 61.730 62.100 -0.349 0.000 1.049 319 T CB 0.153 68.903 68.868 -0.196 0.000 0.947 319 T HN 0.236 nan 8.240 nan 0.000 0.472 320 F N 1.063 120.977 119.950 -0.061 0.000 2.563 320 F HA 0.462 4.990 4.527 0.002 0.000 0.316 320 F C 1.132 176.905 175.800 -0.045 0.000 1.076 320 F CA -1.207 56.759 58.000 -0.056 0.000 0.921 320 F CB 1.471 40.428 39.000 -0.073 0.000 1.209 320 F HN 0.542 nan 8.300 nan 0.000 0.462 321 T N -0.497 114.143 114.554 0.144 0.000 2.802 321 T HA 0.183 4.534 4.350 0.002 0.000 0.305 321 T C 1.214 175.966 174.700 0.087 0.000 1.053 321 T CA -0.487 61.662 62.100 0.081 0.000 1.058 321 T CB 0.637 69.538 68.868 0.054 0.000 0.988 321 T HN 0.650 nan 8.240 nan 0.000 0.539 322 L N 0.382 121.635 121.223 0.050 0.000 2.081 322 L HA -0.115 4.226 4.340 0.002 0.000 0.212 322 L C 2.562 179.456 176.870 0.040 0.000 1.080 322 L CA 1.722 56.586 54.840 0.040 0.000 0.754 322 L CB -0.423 41.653 42.059 0.029 0.000 0.893 322 L HN 0.765 nan 8.230 nan 0.000 0.433 323 D N -0.504 119.921 120.400 0.042 0.000 2.269 323 D HA -0.139 4.502 4.640 0.002 0.000 0.208 323 D C 1.368 177.691 176.300 0.039 0.000 0.963 323 D CA 0.877 54.899 54.000 0.037 0.000 0.864 323 D CB 0.069 40.889 40.800 0.033 0.000 0.936 323 D HN 0.488 nan 8.370 nan 0.000 0.505 324 E N 0.446 120.682 120.200 0.059 0.000 2.445 324 E HA 0.090 4.442 4.350 0.002 0.000 0.189 324 E C 1.794 178.367 176.600 -0.045 0.000 1.069 324 E CA -0.336 56.103 56.400 0.065 0.000 0.871 324 E CB 0.355 30.182 29.700 0.213 0.000 0.991 324 E HN 0.168 nan 8.360 nan 0.000 0.481 325 G N 2.617 111.399 108.800 -0.030 0.000 2.524 325 G HA2 -0.204 3.757 3.960 0.002 0.000 0.215 325 G HA3 -0.204 3.757 3.960 0.002 0.000 0.215 325 G C -0.796 174.088 174.900 -0.027 0.000 1.239 325 G CA 0.372 45.436 45.100 -0.060 0.000 0.798 325 G HN 0.198 nan 8.290 nan 0.000 0.557 326 P HA -0.160 nan 4.420 nan 0.000 0.218 326 P C 2.028 179.327 177.300 -0.001 0.000 1.152 326 P CA 2.230 65.362 63.100 0.053 0.000 0.857 326 P CB -0.198 31.516 31.700 0.023 0.000 0.787 327 A N -0.352 122.430 122.820 -0.063 0.000 1.929 327 A HA 0.027 4.349 4.320 0.002 0.000 0.216 327 A C 2.303 179.751 177.584 -0.228 0.000 1.176 327 A CA 1.649 53.633 52.037 -0.087 0.000 0.628 327 A CB -1.369 17.614 19.000 -0.030 0.000 0.816 327 A HN 0.197 nan 8.150 nan 0.000 0.444 328 A N -1.789 120.719 122.820 -0.519 0.000 2.019 328 A HA -0.052 4.269 4.320 0.002 0.000 0.219 328 A C 1.962 179.186 177.584 -0.600 0.000 1.164 328 A CA 1.334 52.758 52.037 -1.021 0.000 0.644 328 A CB -0.647 17.366 19.000 -1.645 0.000 0.805 328 A HN 0.640 nan 8.150 nan 0.000 0.449 329 Y N -1.000 119.109 120.300 -0.319 0.000 2.448 329 Y HA 0.033 4.585 4.550 0.002 0.000 0.289 329 Y C 2.597 178.390 175.900 -0.179 0.000 1.114 329 Y CA 0.588 58.547 58.100 -0.234 0.000 1.235 329 Y CB 0.093 38.427 38.460 -0.210 0.000 1.045 329 Y HN 0.190 nan 8.280 nan 0.000 0.554 330 R N -0.135 120.363 120.500 -0.004 0.000 2.092 330 R HA -0.106 4.236 4.340 0.002 0.000 0.231 330 R C 2.105 178.389 176.300 -0.027 0.000 1.119 330 R CA 0.898 56.987 56.100 -0.019 0.000 0.970 330 R CB -0.082 30.208 30.300 -0.017 0.000 0.864 330 R HN 0.198 nan 8.270 nan 0.000 0.440 331 R N 0.521 120.985 120.500 -0.060 0.000 2.090 331 R HA -0.075 4.267 4.340 0.002 0.000 0.228 331 R C 2.223 178.508 176.300 -0.025 0.000 1.110 331 R CA 0.816 56.896 56.100 -0.033 0.000 0.973 331 R CB -0.559 29.721 30.300 -0.034 0.000 0.869 331 R HN 0.181 nan 8.270 nan 0.000 0.440 332 L N 0.991 122.174 121.223 -0.067 0.000 2.156 332 L HA -0.018 4.324 4.340 0.002 0.000 0.208 332 L C 2.516 179.390 176.870 0.008 0.000 1.095 332 L CA 1.474 56.294 54.840 -0.033 0.000 0.770 332 L CB -0.295 41.709 42.059 -0.093 0.000 0.914 332 L HN -0.046 nan 8.230 nan 0.000 0.439 333 R N -0.059 120.429 120.500 -0.021 0.000 2.070 333 R HA -0.189 4.153 4.340 0.002 0.000 0.233 333 R C 2.188 178.515 176.300 0.045 0.000 1.137 333 R CA 1.749 57.845 56.100 -0.006 0.000 0.945 333 R CB -0.337 29.946 30.300 -0.029 0.000 0.845 333 R HN 0.660 nan 8.270 nan 0.000 0.430 334 E N -0.364 119.853 120.200 0.029 0.000 2.418 334 E HA -0.076 4.275 4.350 0.002 0.000 0.197 334 E C 0.581 177.209 176.600 0.048 0.000 1.026 334 E CA 1.019 57.440 56.400 0.036 0.000 0.862 334 E CB 0.134 29.847 29.700 0.023 0.000 0.799 334 E HN 0.519 nan 8.360 nan 0.000 0.518 335 G N 1.275 110.110 108.800 0.058 0.000 2.142 335 G HA2 -0.290 3.672 3.960 0.002 0.000 0.225 335 G HA3 -0.290 3.672 3.960 0.002 0.000 0.225 335 G C 0.587 175.512 174.900 0.041 0.000 1.015 335 G CA 0.544 45.680 45.100 0.061 0.000 0.716 335 G HN 0.540 nan 8.290 nan 0.000 0.508 336 S N -0.930 114.792 115.700 0.037 0.000 2.575 336 S HA 0.597 5.068 4.470 0.002 0.000 0.237 336 S C 0.503 175.127 174.600 0.040 0.000 0.975 336 S CA -0.352 57.868 58.200 0.034 0.000 0.960 336 S CB 0.217 63.438 63.200 0.035 0.000 0.822 336 S HN 0.499 nan 8.310 nan 0.000 0.472 337 I N 2.036 122.630 120.570 0.039 0.000 2.330 337 I HA 0.389 4.560 4.170 0.002 0.000 0.289 337 I C 0.528 176.645 176.117 -0.000 0.000 1.001 337 I CA -0.648 60.677 61.300 0.043 0.000 1.193 337 I CB 1.384 39.424 38.000 0.067 0.000 1.345 337 I HN 0.065 nan 8.210 nan 0.000 0.461 338 R N 5.776 126.265 120.500 -0.017 0.000 3.268 338 R HA 0.448 4.790 4.340 0.002 0.000 0.217 338 R C 0.325 176.554 176.300 -0.119 0.000 1.568 338 R CA 0.360 56.425 56.100 -0.059 0.000 1.322 338 R CB -0.253 30.028 30.300 -0.031 0.000 1.280 338 R HN 1.016 nan 8.270 nan 0.000 0.667 339 G N 1.354 110.049 108.800 -0.175 0.000 2.255 339 G HA2 -0.148 3.813 3.960 0.002 0.000 0.216 339 G HA3 -0.148 3.813 3.960 0.002 0.000 0.216 339 G C -1.427 173.416 174.900 -0.095 0.000 1.307 339 G CA -0.905 44.011 45.100 -0.307 0.000 1.162 339 G HN 0.314 nan 8.290 nan 0.000 0.494 340 R N 0.868 121.357 120.500 -0.018 0.000 2.428 340 R HA 0.606 4.947 4.340 0.002 0.000 0.294 340 R C 0.682 177.005 176.300 0.038 0.000 1.000 340 R CA 0.257 56.376 56.100 0.032 0.000 0.960 340 R CB 0.827 31.170 30.300 0.073 0.000 1.076 340 R HN 1.060 nan 8.270 nan 0.000 0.475 341 G N 1.059 109.883 108.800 0.041 0.000 2.377 341 G HA2 0.471 4.432 3.960 0.002 0.000 0.299 341 G HA3 0.471 4.432 3.960 0.002 0.000 0.299 341 G C -0.951 173.994 174.900 0.074 0.000 1.150 341 G CA -0.290 44.895 45.100 0.143 0.000 0.847 341 G HN 0.321 nan 8.290 nan 0.000 0.501 342 V N 1.916 121.922 119.914 0.154 0.000 2.686 342 V HA 0.357 4.479 4.120 0.002 0.000 0.306 342 V C -0.387 175.786 176.094 0.132 0.000 1.065 342 V CA -0.798 61.545 62.300 0.072 0.000 0.894 342 V CB 1.961 33.798 31.823 0.024 0.000 1.004 342 V HN 0.528 nan 8.190 nan 0.000 0.424 343 V N 5.270 125.222 119.914 0.063 0.000 2.333 343 V HA 0.340 4.461 4.120 0.002 0.000 0.274 343 V C -0.088 176.023 176.094 0.029 0.000 1.028 343 V CA -0.392 61.951 62.300 0.072 0.000 0.851 343 V CB 1.822 33.659 31.823 0.024 0.000 1.000 343 V HN 0.655 nan 8.190 nan 0.000 0.456 344 V N 9.361 129.290 119.914 0.025 0.000 2.368 344 V HA 0.295 4.416 4.120 0.002 0.000 0.266 344 V C -1.785 174.305 176.094 -0.008 0.000 1.045 344 V CA -1.373 60.924 62.300 -0.004 0.000 0.899 344 V CB 1.143 32.956 31.823 -0.016 0.000 1.006 344 V HN 0.747 nan 8.190 nan 0.000 0.470 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 345 P CB 0.000 31.658 31.700 -0.069 0.000 0.726