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 3exr_1_D DATA FIRST_RESID 4 DATA SEQUENCE QLPNLQVALD HSNLKGAITA AVSVGNEVDV IEAGTVCLLQ VGSELVEVLR DATA SEQUENCE SLFPDKIIVA DTKCADAGGT VAKNNAVRGA DWMTCICSAT IPTMKAARKA DATA SEQUENCE IEDINPDKGE IQVELYGDWT YDQAQQWLDA GISQAIYHQS RDALLAGETW DATA SEQUENCE GEKDLNKVKK LIEMGFRVSV TGGLSVDTLK LFEGVDVFTF IAGRGITEAK DATA SEQUENCE NPAGAARAFK DEIKRIWG 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.025 176.000 0.041 0.000 1.003 4 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 4 Q CB 0.000 nan 28.738 nan 0.000 1.108 5 L N 1.309 122.546 121.223 0.025 0.000 2.464 5 L HA 0.474 4.813 4.340 -0.001 0.000 0.264 5 L C -1.840 174.952 176.870 -0.131 0.000 1.199 5 L CA -1.593 53.244 54.840 -0.005 0.000 0.818 5 L CB 0.624 42.704 42.059 0.035 0.000 1.102 5 L HN 0.618 nan 8.230 nan 0.000 0.473 6 P HA -0.001 nan 4.420 nan 0.000 0.264 6 P C -1.060 176.086 177.300 -0.256 0.000 1.183 6 P CA 0.206 63.060 63.100 -0.411 0.000 0.763 6 P CB 0.215 31.521 31.700 -0.656 0.000 0.807 7 N N 1.254 119.740 118.700 -0.357 0.000 2.482 7 N HA 0.262 5.001 4.740 -0.001 0.000 0.260 7 N C -0.577 174.858 175.510 -0.126 0.000 1.236 7 N CA -0.572 52.327 53.050 -0.252 0.000 0.938 7 N CB 0.244 38.516 38.487 -0.359 0.000 1.128 7 N HN 0.298 nan 8.380 nan 0.000 0.448 8 L N 1.612 122.783 121.223 -0.086 0.000 2.282 8 L HA 0.308 4.647 4.340 -0.001 0.000 0.288 8 L C -0.616 176.159 176.870 -0.160 0.000 1.033 8 L CA -0.181 54.601 54.840 -0.096 0.000 0.807 8 L CB 0.968 42.978 42.059 -0.082 0.000 1.209 8 L HN 0.545 nan 8.230 nan 0.000 0.423 9 Q N 3.583 123.280 119.800 -0.172 0.000 2.337 9 Q HA 0.581 4.920 4.340 -0.001 0.000 0.266 9 Q C -1.800 174.096 176.000 -0.173 0.000 1.023 9 Q CA -0.696 55.013 55.803 -0.155 0.000 0.829 9 Q CB 2.356 31.037 28.738 -0.095 0.000 1.306 9 Q HN 0.623 nan 8.270 nan 0.000 0.449 10 V N 3.280 123.098 119.914 -0.160 0.000 2.394 10 V HA 0.785 4.904 4.120 -0.001 0.000 0.282 10 V C -0.748 175.297 176.094 -0.081 0.000 1.031 10 V CA -0.285 61.936 62.300 -0.132 0.000 0.881 10 V CB 1.086 32.830 31.823 -0.131 0.000 0.982 10 V HN 0.899 nan 8.190 nan 0.000 0.451 11 A N 7.476 130.263 122.820 -0.055 0.000 2.328 11 A HA 0.718 5.037 4.320 -0.001 0.000 0.284 11 A C -0.481 177.101 177.584 -0.002 0.000 1.160 11 A CA -0.478 51.546 52.037 -0.022 0.000 0.818 11 A CB 0.291 19.281 19.000 -0.016 0.000 1.087 11 A HN 0.914 nan 8.150 nan 0.000 0.504 12 L N 3.131 124.375 121.223 0.035 0.000 2.297 12 L HA 0.330 4.669 4.340 -0.001 0.000 0.277 12 L C -0.505 176.399 176.870 0.056 0.000 1.040 12 L CA -0.337 54.578 54.840 0.125 0.000 0.867 12 L CB 0.976 43.150 42.059 0.192 0.000 1.244 12 L HN 0.643 nan 8.230 nan 0.000 0.433 13 D N 0.212 120.527 120.400 -0.143 0.000 2.525 13 D HA 0.108 4.747 4.640 -0.001 0.000 0.229 13 D C 0.365 176.561 176.300 -0.173 0.000 1.202 13 D CA -0.164 53.763 54.000 -0.121 0.000 0.828 13 D CB 0.180 40.918 40.800 -0.103 0.000 1.008 13 D HN 0.479 nan 8.370 nan 0.000 0.493 14 H N -0.143 118.933 119.070 0.010 0.000 2.757 14 H HA 0.111 4.666 4.556 -0.001 0.000 0.370 14 H C 1.252 176.585 175.328 0.008 0.000 1.172 14 H CA 0.276 56.330 56.048 0.009 0.000 1.426 14 H CB 0.756 30.523 29.762 0.009 0.000 1.438 14 H HN -0.231 nan 8.280 nan 0.000 0.612 15 S N 0.858 116.629 115.700 0.120 0.000 2.605 15 S HA 0.026 4.495 4.470 -0.001 0.000 0.217 15 S C -0.068 174.570 174.600 0.062 0.000 0.958 15 S CA -0.066 58.174 58.200 0.066 0.000 0.919 15 S CB -0.676 62.548 63.200 0.041 0.000 0.780 15 S HN 0.749 nan 8.310 nan 0.000 0.507 16 N N -0.645 118.104 118.700 0.082 0.000 2.708 16 N HA 0.324 5.063 4.740 -0.001 0.000 0.257 16 N C 0.025 175.553 175.510 0.029 0.000 1.373 16 N CA -0.895 52.182 53.050 0.044 0.000 0.843 16 N CB 0.213 38.717 38.487 0.029 0.000 1.503 16 N HN -0.123 nan 8.380 nan 0.000 0.504 17 L N 0.753 121.981 121.223 0.009 0.000 2.017 17 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 17 L C 2.125 178.973 176.870 -0.037 0.000 1.073 17 L CA 2.013 56.849 54.840 -0.006 0.000 0.745 17 L CB -0.743 41.313 42.059 -0.005 0.000 0.894 17 L HN 0.848 nan 8.230 nan 0.000 0.432 18 K N -1.417 118.960 120.400 -0.038 0.000 2.147 18 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 18 K C 1.956 178.485 176.600 -0.119 0.000 1.049 18 K CA 1.438 57.690 56.287 -0.058 0.000 0.936 18 K CB -1.104 31.373 32.500 -0.038 0.000 0.722 18 K HN 0.356 nan 8.250 nan 0.000 0.446 19 G N 1.237 109.945 108.800 -0.153 0.000 2.404 19 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.215 19 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.215 19 G C 1.749 176.158 174.900 -0.819 0.000 1.174 19 G CA 0.792 45.668 45.100 -0.374 0.000 0.780 19 G HN 0.446 nan 8.290 nan 0.000 0.537 20 A N 0.901 123.428 122.820 -0.489 0.000 1.902 20 A HA 0.042 4.361 4.320 -0.001 0.000 0.217 20 A C 2.334 179.824 177.584 -0.157 0.000 1.181 20 A CA 1.362 53.236 52.037 -0.271 0.000 0.623 20 A CB -0.278 18.733 19.000 0.017 0.000 0.818 20 A HN 0.273 nan 8.150 nan 0.000 0.443 21 I N 0.064 120.570 120.570 -0.106 0.000 2.252 21 I HA -0.147 4.023 4.170 -0.001 0.000 0.245 21 I C 2.469 178.562 176.117 -0.041 0.000 1.102 21 I CA 1.892 63.169 61.300 -0.039 0.000 1.385 21 I CB -1.928 36.053 38.000 -0.032 0.000 1.064 21 I HN 0.241 nan 8.210 nan 0.000 0.414 22 T N 1.343 115.841 114.554 -0.094 0.000 2.777 22 T HA -0.066 4.283 4.350 -0.001 0.000 0.266 22 T C 2.073 176.741 174.700 -0.054 0.000 1.040 22 T CA 1.463 63.523 62.100 -0.067 0.000 1.141 22 T CB -0.231 68.589 68.868 -0.081 0.000 0.868 22 T HN 0.424 nan 8.240 nan 0.000 0.444 23 A N 1.551 124.302 122.820 -0.115 0.000 1.877 23 A HA 0.167 4.486 4.320 -0.001 0.000 0.216 23 A C 2.665 180.255 177.584 0.009 0.000 1.186 23 A CA 1.827 53.842 52.037 -0.037 0.000 0.620 23 A CB -1.187 17.815 19.000 0.003 0.000 0.822 23 A HN 0.493 nan 8.150 nan 0.000 0.443 24 A N -0.545 122.287 122.820 0.021 0.000 1.883 24 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 24 A C 2.225 179.907 177.584 0.163 0.000 1.186 24 A CA 1.994 54.070 52.037 0.064 0.000 0.624 24 A CB -1.009 18.080 19.000 0.147 0.000 0.822 24 A HN 0.441 nan 8.150 nan 0.000 0.444 25 V N 0.931 120.954 119.914 0.183 0.000 2.515 25 V HA -0.217 3.902 4.120 -0.001 0.000 0.250 25 V C 2.956 179.124 176.094 0.123 0.000 1.058 25 V CA 2.223 64.646 62.300 0.205 0.000 1.064 25 V CB -0.816 31.058 31.823 0.084 0.000 0.675 25 V HN 0.841 nan 8.190 nan 0.000 0.461 26 S N 0.921 116.658 115.700 0.062 0.000 2.419 26 S HA -0.118 4.351 4.470 -0.001 0.000 0.233 26 S C 1.650 176.266 174.600 0.028 0.000 1.016 26 S CA 1.652 59.874 58.200 0.037 0.000 0.974 26 S CB -0.144 63.068 63.200 0.021 0.000 0.786 26 S HN 0.735 nan 8.310 nan 0.000 0.492 27 V N -2.642 117.278 119.914 0.011 0.000 3.398 27 V HA 0.596 4.716 4.120 -0.001 0.000 0.298 27 V C 2.011 178.057 176.094 -0.080 0.000 1.496 27 V CA 0.273 62.555 62.300 -0.030 0.000 1.044 27 V CB -0.601 31.189 31.823 -0.055 0.000 0.880 27 V HN 0.351 nan 8.190 nan 0.000 0.443 28 G N 1.720 110.467 108.800 -0.089 0.000 2.469 28 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.219 28 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.219 28 G C 1.244 176.025 174.900 -0.199 0.000 1.150 28 G CA 1.409 46.287 45.100 -0.371 0.000 0.763 28 G HN 0.530 nan 8.290 nan 0.000 0.561 29 N N 0.690 119.407 118.700 0.028 0.000 2.364 29 N HA -0.041 4.698 4.740 -0.001 0.000 0.183 29 N C 1.903 177.403 175.510 -0.016 0.000 1.022 29 N CA 0.840 53.914 53.050 0.040 0.000 0.883 29 N CB -0.027 38.500 38.487 0.068 0.000 0.965 29 N HN 0.327 nan 8.380 nan 0.000 0.438 30 E N -0.033 120.143 120.200 -0.040 0.000 2.447 30 E HA 0.044 4.393 4.350 -0.001 0.000 0.195 30 E C 0.722 177.283 176.600 -0.066 0.000 1.028 30 E CA 0.018 56.396 56.400 -0.037 0.000 0.876 30 E CB 0.195 29.882 29.700 -0.021 0.000 0.885 30 E HN 0.253 nan 8.360 nan 0.000 0.500 31 V N -1.239 118.602 119.914 -0.121 0.000 2.975 31 V HA 0.356 4.475 4.120 -0.001 0.000 0.318 31 V C 0.573 176.569 176.094 -0.162 0.000 1.077 31 V CA -0.691 61.519 62.300 -0.150 0.000 1.000 31 V CB 1.932 33.636 31.823 -0.197 0.000 1.066 31 V HN -0.226 nan 8.190 nan 0.000 0.452 32 D N 0.754 121.058 120.400 -0.159 0.000 2.338 32 D HA 0.182 4.822 4.640 -0.001 0.000 0.208 32 D C 0.254 176.422 176.300 -0.220 0.000 0.997 32 D CA 1.030 54.932 54.000 -0.164 0.000 0.880 32 D CB 1.188 41.902 40.800 -0.143 0.000 0.980 32 D HN 0.427 nan 8.370 nan 0.000 0.509 33 V N 1.661 121.435 119.914 -0.233 0.000 2.760 33 V HA 0.397 4.517 4.120 -0.001 0.000 0.309 33 V C -0.452 175.497 176.094 -0.242 0.000 1.077 33 V CA -0.762 61.377 62.300 -0.267 0.000 0.910 33 V CB 2.750 34.436 31.823 -0.228 0.000 1.008 33 V HN -0.102 nan 8.190 nan 0.000 0.424 34 I N 3.322 123.740 120.570 -0.252 0.000 2.406 34 I HA 0.528 4.697 4.170 -0.001 0.000 0.290 34 I C -0.270 175.773 176.117 -0.123 0.000 0.999 34 I CA -0.335 60.839 61.300 -0.209 0.000 1.124 34 I CB 1.983 39.807 38.000 -0.292 0.000 1.289 34 I HN 0.715 nan 8.210 nan 0.000 0.441 35 E N 5.602 125.761 120.200 -0.069 0.000 2.155 35 E HA 0.612 4.961 4.350 -0.001 0.000 0.264 35 E C -0.878 175.727 176.600 0.008 0.000 0.886 35 E CA -0.875 55.515 56.400 -0.017 0.000 0.752 35 E CB 1.643 31.347 29.700 0.006 0.000 1.133 35 E HN 0.734 nan 8.360 nan 0.000 0.414 36 A N 4.076 126.907 122.820 0.018 0.000 2.457 36 A HA 0.443 4.762 4.320 -0.001 0.000 0.298 36 A C 0.577 178.182 177.584 0.036 0.000 1.288 36 A CA 0.221 52.279 52.037 0.034 0.000 0.956 36 A CB 0.117 19.135 19.000 0.030 0.000 1.135 36 A HN 0.671 nan 8.150 nan 0.000 0.535 37 G N 1.721 110.545 108.800 0.039 0.000 2.569 37 G HA2 0.353 4.313 3.960 -0.001 0.000 0.249 37 G HA3 0.353 4.313 3.960 -0.001 0.000 0.249 37 G C 0.920 175.835 174.900 0.024 0.000 1.216 37 G CA 0.342 45.461 45.100 0.032 0.000 0.845 37 G HN 0.616 nan 8.290 nan 0.000 0.568 38 T N 0.918 115.482 114.554 0.017 0.000 2.720 38 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 38 T C 2.591 177.291 174.700 -0.001 0.000 1.037 38 T CA 1.337 63.438 62.100 0.001 0.000 1.144 38 T CB -0.243 68.613 68.868 -0.020 0.000 0.864 38 T HN 0.179 nan 8.240 nan 0.000 0.444 39 V N 0.629 120.543 119.914 -0.000 0.000 2.332 39 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 39 V C 2.826 178.928 176.094 0.014 0.000 1.055 39 V CA 1.535 63.835 62.300 0.000 0.000 1.038 39 V CB -0.764 31.055 31.823 -0.006 0.000 0.651 39 V HN 0.669 nan 8.190 nan 0.000 0.450 40 C N -0.508 118.808 119.300 0.028 0.000 2.476 40 C HA -0.051 4.408 4.460 -0.001 0.000 0.278 40 C C 2.622 177.631 174.990 0.031 0.000 1.274 40 C CA 0.831 59.877 59.018 0.046 0.000 1.713 40 C CB -1.047 26.739 27.740 0.077 0.000 2.039 40 C HN 0.564 nan 8.230 nan 0.000 0.484 41 L N 0.438 121.675 121.223 0.023 0.000 2.042 41 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 41 L C 2.466 179.341 176.870 0.009 0.000 1.076 41 L CA 1.451 56.300 54.840 0.015 0.000 0.749 41 L CB -0.597 41.469 42.059 0.012 0.000 0.893 41 L HN 0.392 nan 8.230 nan 0.000 0.432 42 L N -1.000 120.225 121.223 0.005 0.000 2.275 42 L HA -0.175 4.164 4.340 -0.001 0.000 0.215 42 L C 2.705 179.577 176.870 0.003 0.000 1.119 42 L CA 0.729 55.568 54.840 -0.001 0.000 0.790 42 L CB -0.368 41.687 42.059 -0.007 0.000 0.919 42 L HN 0.358 nan 8.230 nan 0.000 0.443 43 Q N -0.632 119.174 119.800 0.010 0.000 2.123 43 Q HA -0.049 4.290 4.340 -0.001 0.000 0.196 43 Q C 2.137 178.144 176.000 0.011 0.000 0.958 43 Q CA 1.740 57.550 55.803 0.012 0.000 0.841 43 Q CB 0.262 29.012 28.738 0.020 0.000 0.915 43 Q HN 0.550 nan 8.270 nan 0.000 0.455 44 V N -4.410 115.513 119.914 0.014 0.000 3.635 44 V HA 0.507 4.627 4.120 -0.001 0.000 0.266 44 V C 0.814 176.913 176.094 0.008 0.000 1.316 44 V CA 0.661 62.968 62.300 0.011 0.000 1.060 44 V CB 0.227 32.059 31.823 0.015 0.000 0.820 44 V HN 0.298 nan 8.190 nan 0.000 0.447 45 G N 1.503 110.308 108.800 0.008 0.000 2.760 45 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.246 45 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.246 45 G C 0.562 175.466 174.900 0.008 0.000 1.359 45 G CA 0.495 45.598 45.100 0.006 0.000 0.861 45 G HN 1.580 nan 8.290 nan 0.000 0.541 46 S N -0.952 114.752 115.700 0.006 0.000 2.561 46 S HA 0.075 4.545 4.470 -0.001 0.000 0.225 46 S C 1.656 176.260 174.600 0.007 0.000 0.977 46 S CA 1.444 59.648 58.200 0.007 0.000 0.926 46 S CB 0.251 63.455 63.200 0.006 0.000 0.769 46 S HN 0.848 nan 8.310 nan 0.000 0.533 47 E N 0.815 121.018 120.200 0.004 0.000 2.160 47 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 47 E C 1.868 178.471 176.600 0.005 0.000 0.991 47 E CA 1.115 57.516 56.400 0.002 0.000 0.810 47 E CB -0.275 29.425 29.700 -0.001 0.000 0.742 47 E HN 0.515 nan 8.360 nan 0.000 0.466 48 L N 0.363 121.591 121.223 0.009 0.000 2.051 48 L HA -0.223 4.116 4.340 -0.001 0.000 0.214 48 L C 2.167 179.048 176.870 0.019 0.000 1.076 48 L CA 1.597 56.446 54.840 0.015 0.000 0.758 48 L CB -0.609 41.462 42.059 0.021 0.000 0.890 48 L HN 0.048 nan 8.230 nan 0.000 0.433 49 V N -0.339 119.585 119.914 0.016 0.000 2.343 49 V HA -0.314 3.805 4.120 -0.001 0.000 0.247 49 V C 2.601 178.703 176.094 0.013 0.000 1.051 49 V CA 2.084 64.393 62.300 0.015 0.000 1.036 49 V CB -0.704 31.126 31.823 0.011 0.000 0.654 49 V HN 0.619 nan 8.190 nan 0.000 0.451 50 E N -0.083 120.120 120.200 0.006 0.000 2.106 50 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 50 E C 2.181 178.778 176.600 -0.004 0.000 0.984 50 E CA 1.310 57.710 56.400 0.000 0.000 0.806 50 E CB 0.032 29.730 29.700 -0.004 0.000 0.750 50 E HN 0.426 nan 8.360 nan 0.000 0.458 51 V N 1.279 121.191 119.914 -0.002 0.000 2.295 51 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 51 V C 2.417 178.509 176.094 -0.002 0.000 1.049 51 V CA 1.572 63.865 62.300 -0.012 0.000 1.024 51 V CB -0.461 31.357 31.823 -0.009 0.000 0.648 51 V HN 0.347 nan 8.190 nan 0.000 0.447 52 L N -0.261 120.987 121.223 0.042 0.000 2.046 52 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 52 L C 2.734 179.680 176.870 0.126 0.000 1.077 52 L CA 1.696 56.612 54.840 0.127 0.000 0.747 52 L CB -0.602 41.533 42.059 0.128 0.000 0.896 52 L HN 0.278 nan 8.230 nan 0.000 0.432 53 R N -0.028 120.504 120.500 0.053 0.000 2.120 53 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 53 R C 2.425 178.724 176.300 -0.002 0.000 1.123 53 R CA 1.884 58.004 56.100 0.033 0.000 0.975 53 R CB -0.699 29.605 30.300 0.007 0.000 0.866 53 R HN 0.197 nan 8.270 nan 0.000 0.446 54 S N -0.539 115.139 115.700 -0.036 0.000 2.371 54 S HA 0.022 4.491 4.470 -0.001 0.000 0.224 54 S C 1.786 176.292 174.600 -0.157 0.000 1.029 54 S CA 0.996 59.151 58.200 -0.075 0.000 0.978 54 S CB -0.165 62.993 63.200 -0.069 0.000 0.833 54 S HN 0.413 nan 8.310 nan 0.000 0.466 55 L N -0.476 120.596 121.223 -0.251 0.000 2.141 55 L HA 0.099 4.438 4.340 -0.001 0.000 0.209 55 L C -0.045 176.296 176.870 -0.882 0.000 1.094 55 L CA 0.798 55.274 54.840 -0.607 0.000 0.763 55 L CB -0.095 41.489 42.059 -0.792 0.000 0.908 55 L HN 0.296 nan 8.230 nan 0.000 0.437 56 F N -1.249 118.675 119.950 -0.043 0.000 2.622 56 F HA 0.313 4.839 4.527 -0.001 0.000 0.338 56 F C -1.716 174.051 175.800 -0.054 0.000 1.334 56 F CA -2.129 55.840 58.000 -0.050 0.000 1.179 56 F CB 0.154 39.118 39.000 -0.060 0.000 1.471 56 F HN -0.199 nan 8.300 nan 0.000 0.576 57 P HA -0.138 nan 4.420 nan 0.000 0.218 57 P C 0.800 178.113 177.300 0.022 0.000 1.148 57 P CA 1.548 64.660 63.100 0.020 0.000 0.822 57 P CB 0.458 32.155 31.700 -0.006 0.000 0.784 58 D N -1.490 118.933 120.400 0.039 0.000 2.366 58 D HA 0.036 4.675 4.640 -0.001 0.000 0.205 58 D C 0.673 176.961 176.300 -0.019 0.000 1.022 58 D CA 0.406 54.411 54.000 0.010 0.000 0.868 58 D CB 0.296 41.104 40.800 0.014 0.000 0.953 58 D HN 0.212 nan 8.370 nan 0.000 0.514 59 K N 1.074 121.468 120.400 -0.010 0.000 2.168 59 K HA 0.298 4.618 4.320 -0.001 0.000 0.258 59 K C 0.550 177.046 176.600 -0.172 0.000 1.010 59 K CA -0.467 55.760 56.287 -0.101 0.000 0.929 59 K CB 1.557 33.968 32.500 -0.148 0.000 0.998 59 K HN -0.056 nan 8.250 nan 0.000 0.479 60 I N 2.791 123.189 120.570 -0.286 0.000 2.471 60 I HA 0.081 4.250 4.170 -0.001 0.000 0.286 60 I C 0.335 176.198 176.117 -0.424 0.000 1.079 60 I CA 0.115 61.130 61.300 -0.475 0.000 1.398 60 I CB 0.212 37.739 38.000 -0.788 0.000 1.403 60 I HN 0.222 nan 8.210 nan 0.000 0.530 61 I N 6.967 127.322 120.570 -0.358 0.000 2.404 61 I HA 0.365 4.535 4.170 -0.001 0.000 0.293 61 I C -0.525 175.479 176.117 -0.188 0.000 0.992 61 I CA -0.838 60.332 61.300 -0.217 0.000 1.149 61 I CB 1.840 39.776 38.000 -0.105 0.000 1.315 61 I HN 0.169 nan 8.210 nan 0.000 0.446 62 V N 5.152 125.011 119.914 -0.092 0.000 2.435 62 V HA 0.534 4.654 4.120 -0.001 0.000 0.290 62 V C 0.346 176.463 176.094 0.038 0.000 1.030 62 V CA -0.620 61.700 62.300 0.034 0.000 0.881 62 V CB 1.619 33.511 31.823 0.115 0.000 0.983 62 V HN 0.837 nan 8.190 nan 0.000 0.445 63 A N 2.796 125.651 122.820 0.059 0.000 2.341 63 A HA 0.470 4.789 4.320 -0.001 0.000 0.326 63 A C 0.005 177.619 177.584 0.051 0.000 1.402 63 A CA -0.353 51.710 52.037 0.044 0.000 0.957 63 A CB 0.034 19.056 19.000 0.036 0.000 1.151 63 A HN 0.827 nan 8.150 nan 0.000 0.533 64 D N 3.244 123.670 120.400 0.044 0.000 2.619 64 D HA 0.111 4.750 4.640 -0.001 0.000 0.224 64 D C 1.469 177.779 176.300 0.017 0.000 1.133 64 D CA 0.700 54.724 54.000 0.040 0.000 1.017 64 D CB 0.191 41.020 40.800 0.047 0.000 1.077 64 D HN 0.486 nan 8.370 nan 0.000 0.503 65 T N -0.947 113.612 114.554 0.008 0.000 3.067 65 T HA -0.004 4.346 4.350 -0.001 0.000 0.257 65 T C 1.010 175.692 174.700 -0.030 0.000 1.105 65 T CA -0.260 61.835 62.100 -0.008 0.000 1.104 65 T CB -0.301 68.564 68.868 -0.005 0.000 0.925 65 T HN 0.374 nan 8.240 nan 0.000 0.498 66 K N 0.400 120.779 120.400 -0.035 0.000 3.156 66 K HA -0.174 4.145 4.320 -0.001 0.000 0.266 66 K C 0.219 176.777 176.600 -0.069 0.000 0.966 66 K CA 0.152 56.398 56.287 -0.068 0.000 0.719 66 K CB -2.582 29.851 32.500 -0.111 0.000 1.333 66 K HN 0.677 nan 8.250 nan 0.000 0.468 67 C N -0.017 119.253 119.300 -0.051 0.000 2.590 67 C HA 0.267 4.727 4.460 -0.001 0.000 0.411 67 C C 1.774 176.736 174.990 -0.047 0.000 1.420 67 C CA 0.529 59.522 59.018 -0.042 0.000 1.643 67 C CB -0.130 27.592 27.740 -0.030 0.000 2.528 67 C HN 0.603 nan 8.230 nan 0.000 0.606 68 A N 3.523 126.321 122.820 -0.037 0.000 2.229 68 A HA 0.355 4.675 4.320 -0.001 0.000 0.211 68 A C 0.366 177.942 177.584 -0.013 0.000 1.193 68 A CA 0.533 52.553 52.037 -0.028 0.000 0.879 68 A CB 0.036 19.018 19.000 -0.030 0.000 0.911 68 A HN 0.884 nan 8.150 nan 0.000 0.492 69 D N -3.658 116.735 120.400 -0.012 0.000 2.671 69 D HA 0.453 5.092 4.640 -0.001 0.000 0.273 69 D C -0.291 176.007 176.300 -0.004 0.000 1.264 69 D CA 0.525 54.523 54.000 -0.004 0.000 0.788 69 D CB 1.312 42.111 40.800 -0.002 0.000 1.324 69 D HN 0.920 nan 8.370 nan 0.000 0.424 70 A N 0.417 123.237 122.820 0.000 0.000 2.739 70 A HA -0.088 4.231 4.320 -0.001 0.000 0.296 70 A C 1.497 179.081 177.584 0.000 0.000 1.488 70 A CA 1.953 53.991 52.037 0.001 0.000 0.746 70 A CB -2.133 16.867 19.000 -0.001 0.000 1.047 70 A HN 0.821 nan 8.150 nan 0.000 0.477 71 G N -0.107 108.694 108.800 0.001 0.000 2.440 71 G HA2 0.055 4.014 3.960 -0.001 0.000 0.218 71 G HA3 0.055 4.014 3.960 -0.001 0.000 0.218 71 G C 1.660 176.562 174.900 0.003 0.000 1.154 71 G CA 1.438 46.538 45.100 -0.000 0.000 0.767 71 G HN 1.658 nan 8.290 nan 0.000 0.552 72 G N 0.041 108.844 108.800 0.005 0.000 2.418 72 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.217 72 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.217 72 G C 1.844 176.748 174.900 0.006 0.000 1.158 72 G CA 1.731 46.835 45.100 0.007 0.000 0.771 72 G HN 0.387 nan 8.290 nan 0.000 0.545 73 T N 0.819 115.376 114.554 0.005 0.000 2.701 73 T HA -0.097 4.253 4.350 -0.001 0.000 0.263 73 T C 2.587 177.290 174.700 0.004 0.000 1.040 73 T CA 1.305 63.408 62.100 0.004 0.000 1.147 73 T CB -0.295 68.574 68.868 0.003 0.000 0.865 73 T HN 0.055 nan 8.240 nan 0.000 0.426 74 V N 1.811 121.727 119.914 0.002 0.000 2.295 74 V HA -0.151 3.968 4.120 -0.001 0.000 0.246 74 V C 2.908 179.006 176.094 0.007 0.000 1.049 74 V CA 1.658 63.960 62.300 0.002 0.000 1.024 74 V CB -1.285 30.537 31.823 -0.002 0.000 0.648 74 V HN 0.522 nan 8.190 nan 0.000 0.447 75 A N 0.054 122.879 122.820 0.008 0.000 1.883 75 A HA -0.308 4.011 4.320 -0.001 0.000 0.217 75 A C 2.344 179.937 177.584 0.016 0.000 1.186 75 A CA 2.423 54.469 52.037 0.014 0.000 0.624 75 A CB -0.549 18.460 19.000 0.014 0.000 0.822 75 A HN 0.548 nan 8.150 nan 0.000 0.444 76 K N -0.517 119.890 120.400 0.012 0.000 2.032 76 K HA -0.210 4.109 4.320 -0.001 0.000 0.209 76 K C 1.747 178.353 176.600 0.010 0.000 1.048 76 K CA 1.697 57.991 56.287 0.011 0.000 0.927 76 K CB -0.229 32.276 32.500 0.009 0.000 0.712 76 K HN 0.418 nan 8.250 nan 0.000 0.441 77 N N 1.123 119.828 118.700 0.008 0.000 2.149 77 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 77 N C 1.311 176.826 175.510 0.008 0.000 1.019 77 N CA 1.185 54.239 53.050 0.007 0.000 0.857 77 N CB -0.336 38.154 38.487 0.005 0.000 0.997 77 N HN 0.346 nan 8.380 nan 0.000 0.426 78 N N 0.400 119.107 118.700 0.012 0.000 2.368 78 N HA 0.061 4.800 4.740 -0.001 0.000 0.176 78 N C 1.598 177.118 175.510 0.016 0.000 1.021 78 N CA 0.634 53.692 53.050 0.014 0.000 0.888 78 N CB 0.035 38.533 38.487 0.019 0.000 0.995 78 N HN 0.164 nan 8.380 nan 0.000 0.437 79 A N 1.511 124.342 122.820 0.018 0.000 1.902 79 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 79 A C 2.423 180.014 177.584 0.011 0.000 1.181 79 A CA 1.720 53.768 52.037 0.018 0.000 0.623 79 A CB -0.877 18.136 19.000 0.022 0.000 0.818 79 A HN 0.205 nan 8.150 nan 0.000 0.443 80 V N -2.824 117.096 119.914 0.009 0.000 2.759 80 V HA -0.120 4.000 4.120 -0.001 0.000 0.256 80 V C 1.973 178.069 176.094 0.003 0.000 1.080 80 V CA 1.729 64.032 62.300 0.006 0.000 1.101 80 V CB -0.918 30.908 31.823 0.005 0.000 0.698 80 V HN 0.437 nan 8.190 nan 0.000 0.477 81 R N 1.230 121.733 120.500 0.004 0.000 2.276 81 R HA 0.225 4.564 4.340 -0.001 0.000 0.203 81 R C 1.829 178.129 176.300 0.000 0.000 1.017 81 R CA 0.927 57.028 56.100 0.002 0.000 1.010 81 R CB -0.124 30.178 30.300 0.004 0.000 0.900 81 R HN 0.863 nan 8.270 nan 0.000 0.469 82 G N -0.364 108.436 108.800 0.000 0.000 2.175 82 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.182 82 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.182 82 G C 0.218 175.111 174.900 -0.013 0.000 1.003 82 G CA -0.085 45.011 45.100 -0.006 0.000 0.666 82 G HN 0.521 nan 8.290 nan 0.000 0.506 83 A N 0.263 123.080 122.820 -0.005 0.000 2.498 83 A HA 0.521 4.840 4.320 -0.001 0.000 0.239 83 A C 1.160 178.737 177.584 -0.012 0.000 1.068 83 A CA 1.072 53.103 52.037 -0.010 0.000 0.766 83 A CB 0.329 19.340 19.000 0.018 0.000 1.003 83 A HN 0.204 nan 8.150 nan 0.000 0.497 84 D N 0.481 120.842 120.400 -0.066 0.000 2.269 84 D HA 0.031 4.670 4.640 -0.001 0.000 0.220 84 D C -0.219 176.187 176.300 0.177 0.000 0.962 84 D CA 1.005 54.966 54.000 -0.064 0.000 0.884 84 D CB 0.076 40.663 40.800 -0.354 0.000 1.023 84 D HN 0.657 nan 8.370 nan 0.000 0.484 85 W N 0.927 122.233 121.300 0.009 0.000 2.666 85 W HA 0.581 5.240 4.660 -0.001 0.000 0.334 85 W C -0.066 176.451 176.519 -0.002 0.000 1.051 85 W CA -1.113 56.236 57.345 0.006 0.000 1.224 85 W CB 0.724 30.194 29.460 0.018 0.000 1.405 85 W HN -0.284 nan 8.180 nan 0.000 0.513 86 M N 2.658 122.383 119.600 0.209 0.000 2.395 86 M HA 0.372 4.851 4.480 -0.001 0.000 0.307 86 M C -0.046 176.286 176.300 0.054 0.000 1.091 86 M CA -0.336 55.028 55.300 0.107 0.000 0.919 86 M CB 2.047 34.685 32.600 0.063 0.000 1.662 86 M HN 0.477 nan 8.290 nan 0.000 0.440 87 T N 0.957 115.532 114.554 0.034 0.000 2.869 87 T HA 0.486 4.835 4.350 -0.001 0.000 0.295 87 T C -0.390 174.282 174.700 -0.046 0.000 0.987 87 T CA -0.618 61.474 62.100 -0.013 0.000 1.109 87 T CB 0.301 69.173 68.868 0.007 0.000 0.932 87 T HN 0.710 nan 8.240 nan 0.000 0.518 88 C N 3.928 123.170 119.300 -0.098 0.000 2.382 88 C HA 0.593 5.052 4.460 -0.001 0.000 0.327 88 C C 0.630 175.529 174.990 -0.150 0.000 1.250 88 C CA -1.008 57.940 59.018 -0.117 0.000 1.707 88 C CB 0.190 27.846 27.740 -0.141 0.000 2.272 88 C HN 1.009 nan 8.230 nan 0.000 0.506 89 I N 3.356 123.855 120.570 -0.118 0.000 2.754 89 I HA 0.076 4.245 4.170 -0.001 0.000 0.285 89 I C 1.607 177.644 176.117 -0.132 0.000 1.166 89 I CA -0.157 61.076 61.300 -0.112 0.000 1.417 89 I CB 0.839 38.775 38.000 -0.106 0.000 1.382 89 I HN 0.957 nan 8.210 nan 0.000 0.588 90 C N 2.598 121.828 119.300 -0.117 0.000 2.449 90 C HA -0.024 4.435 4.460 -0.001 0.000 0.283 90 C C 2.204 177.269 174.990 0.125 0.000 1.453 90 C CA 0.480 59.433 59.018 -0.109 0.000 1.779 90 C CB -2.430 25.323 27.740 0.021 0.000 1.779 90 C HN 0.878 nan 8.230 nan 0.000 0.546 91 S N 1.112 116.863 115.700 0.086 0.000 2.593 91 S HA 0.422 4.891 4.470 -0.001 0.000 0.217 91 S C 0.960 175.608 174.600 0.079 0.000 0.966 91 S CA 0.422 58.687 58.200 0.109 0.000 0.914 91 S CB -0.512 62.734 63.200 0.076 0.000 0.776 91 S HN 0.948 nan 8.310 nan 0.000 0.523 92 A N 3.034 125.877 122.820 0.038 0.000 2.540 92 A HA 0.451 4.771 4.320 -0.001 0.000 0.239 92 A C 0.959 178.592 177.584 0.081 0.000 1.061 92 A CA 0.069 52.123 52.037 0.029 0.000 0.758 92 A CB -0.318 18.669 19.000 -0.020 0.000 0.991 92 A HN 0.607 nan 8.150 nan 0.000 0.502 93 T N 0.568 115.166 114.554 0.074 0.000 2.813 93 T HA 0.296 4.645 4.350 -0.001 0.000 0.297 93 T C 1.413 176.179 174.700 0.111 0.000 1.036 93 T CA -0.553 61.606 62.100 0.098 0.000 1.044 93 T CB 0.286 69.195 68.868 0.068 0.000 0.993 93 T HN 0.354 nan 8.240 nan 0.000 0.535 94 I N 1.552 122.203 120.570 0.135 0.000 2.151 94 I HA -0.059 4.111 4.170 -0.001 0.000 0.243 94 I C -0.501 175.666 176.117 0.083 0.000 1.080 94 I CA 0.978 62.359 61.300 0.135 0.000 1.339 94 I CB -2.743 35.336 38.000 0.131 0.000 1.039 94 I HN 0.546 nan 8.210 nan 0.000 0.409 95 P HA -0.125 nan 4.420 nan 0.000 0.216 95 P C 1.867 179.188 177.300 0.035 0.000 1.153 95 P CA 1.764 64.889 63.100 0.043 0.000 0.858 95 P CB -0.154 31.567 31.700 0.036 0.000 0.789 96 T N -0.872 113.703 114.554 0.035 0.000 2.684 96 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 96 T C 1.790 176.499 174.700 0.015 0.000 1.036 96 T CA 1.520 63.633 62.100 0.022 0.000 1.148 96 T CB -0.763 68.116 68.868 0.018 0.000 0.863 96 T HN 0.091 nan 8.240 nan 0.000 0.436 97 M N 0.488 120.100 119.600 0.020 0.000 2.117 97 M HA -0.101 4.378 4.480 -0.001 0.000 0.262 97 M C 2.365 178.674 176.300 0.015 0.000 1.065 97 M CA 1.650 56.953 55.300 0.005 0.000 1.114 97 M CB -0.388 32.217 32.600 0.009 0.000 1.361 97 M HN 0.154 nan 8.290 nan 0.000 0.408 98 K N 0.395 120.814 120.400 0.032 0.000 2.026 98 K HA -0.107 4.212 4.320 -0.001 0.000 0.208 98 K C 2.136 178.747 176.600 0.018 0.000 1.048 98 K CA 1.536 57.839 56.287 0.028 0.000 0.929 98 K CB -0.301 32.219 32.500 0.034 0.000 0.713 98 K HN 0.295 nan 8.250 nan 0.000 0.439 99 A N 1.464 124.294 122.820 0.017 0.000 1.902 99 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 99 A C 2.357 179.947 177.584 0.010 0.000 1.181 99 A CA 1.887 53.932 52.037 0.013 0.000 0.623 99 A CB -0.677 18.330 19.000 0.013 0.000 0.818 99 A HN 0.351 nan 8.150 nan 0.000 0.443 100 A N -0.326 122.498 122.820 0.007 0.000 1.902 100 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 100 A C 2.250 179.839 177.584 0.007 0.000 1.181 100 A CA 1.760 53.799 52.037 0.004 0.000 0.623 100 A CB -0.492 18.505 19.000 -0.005 0.000 0.818 100 A HN 0.560 nan 8.150 nan 0.000 0.443 101 R N -0.415 120.088 120.500 0.005 0.000 2.081 101 R HA -0.194 4.146 4.340 -0.001 0.000 0.235 101 R C 2.213 178.521 176.300 0.012 0.000 1.131 101 R CA 1.968 58.072 56.100 0.007 0.000 0.960 101 R CB -0.190 30.111 30.300 0.002 0.000 0.856 101 R HN 0.338 nan 8.270 nan 0.000 0.436 102 K N 0.630 121.037 120.400 0.012 0.000 2.057 102 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 102 K C 1.751 178.359 176.600 0.014 0.000 1.049 102 K CA 1.875 58.170 56.287 0.012 0.000 0.931 102 K CB -0.527 31.980 32.500 0.011 0.000 0.714 102 K HN 0.277 nan 8.250 nan 0.000 0.440 103 A N 0.689 123.518 122.820 0.014 0.000 1.877 103 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 103 A C 2.410 180.006 177.584 0.019 0.000 1.186 103 A CA 1.777 53.822 52.037 0.015 0.000 0.620 103 A CB -0.724 18.284 19.000 0.013 0.000 0.822 103 A HN 0.443 nan 8.150 nan 0.000 0.443 104 I N -0.584 120.000 120.570 0.024 0.000 2.353 104 I HA -0.198 3.972 4.170 -0.001 0.000 0.248 104 I C 2.301 178.440 176.117 0.037 0.000 1.119 104 I CA 1.358 62.679 61.300 0.035 0.000 1.417 104 I CB -0.154 37.876 38.000 0.050 0.000 1.078 104 I HN 0.440 nan 8.210 nan 0.000 0.421 105 E N 0.358 120.577 120.200 0.031 0.000 2.150 105 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 105 E C 1.542 178.155 176.600 0.022 0.000 0.985 105 E CA 1.183 57.600 56.400 0.028 0.000 0.814 105 E CB -0.052 29.661 29.700 0.021 0.000 0.752 105 E HN 0.501 nan 8.360 nan 0.000 0.466 106 D N 0.452 120.863 120.400 0.018 0.000 2.144 106 D HA -0.120 4.519 4.640 -0.001 0.000 0.199 106 D C 1.783 178.092 176.300 0.015 0.000 0.984 106 D CA 0.835 54.844 54.000 0.015 0.000 0.834 106 D CB 0.096 40.903 40.800 0.012 0.000 0.955 106 D HN 0.152 nan 8.370 nan 0.000 0.465 107 I N -0.152 120.429 120.570 0.017 0.000 2.731 107 I HA -0.032 4.137 4.170 -0.001 0.000 0.260 107 I C 0.778 176.906 176.117 0.018 0.000 1.138 107 I CA 0.581 61.891 61.300 0.016 0.000 1.461 107 I CB -0.263 37.746 38.000 0.015 0.000 1.128 107 I HN -0.092 nan 8.210 nan 0.000 0.438 108 N N 1.848 120.563 118.700 0.025 0.000 2.791 108 N HA 0.186 4.925 4.740 -0.001 0.000 0.265 108 N C -1.922 173.610 175.510 0.036 0.000 1.580 108 N CA -1.903 51.164 53.050 0.029 0.000 0.809 108 N CB 1.054 39.562 38.487 0.036 0.000 1.178 108 N HN -0.072 nan 8.380 nan 0.000 0.499 109 P HA -0.064 nan 4.420 nan 0.000 0.218 109 P C 0.446 177.767 177.300 0.036 0.000 1.149 109 P CA 1.066 64.183 63.100 0.028 0.000 0.817 109 P CB 0.655 32.367 31.700 0.020 0.000 0.785 110 D N -0.016 120.405 120.400 0.035 0.000 2.144 110 D HA -0.082 4.557 4.640 -0.001 0.000 0.200 110 D C 1.667 178.005 176.300 0.064 0.000 0.978 110 D CA 1.301 55.325 54.000 0.040 0.000 0.833 110 D CB -0.056 40.762 40.800 0.030 0.000 0.961 110 D HN 0.314 nan 8.370 nan 0.000 0.470 111 K N -0.843 119.604 120.400 0.079 0.000 2.529 111 K HA 0.215 4.534 4.320 -0.001 0.000 0.215 111 K C 0.818 177.542 176.600 0.207 0.000 1.286 111 K CA -0.087 56.283 56.287 0.138 0.000 0.997 111 K CB 1.745 34.296 32.500 0.085 0.000 1.063 111 K HN -0.070 nan 8.250 nan 0.000 0.590 112 G N 2.096 110.979 108.800 0.140 0.000 2.313 112 G HA2 0.079 4.039 3.960 -0.001 0.000 0.250 112 G HA3 0.079 4.039 3.960 -0.001 0.000 0.250 112 G C -0.537 174.458 174.900 0.158 0.000 1.281 112 G CA 0.367 45.560 45.100 0.154 0.000 0.917 112 G HN 0.116 nan 8.290 nan 0.000 0.501 113 E N 0.850 121.176 120.200 0.211 0.000 2.413 113 E HA 0.315 4.664 4.350 -0.001 0.000 0.277 113 E C -0.811 175.806 176.600 0.029 0.000 0.958 113 E CA -0.968 55.467 56.400 0.058 0.000 0.779 113 E CB 2.001 31.634 29.700 -0.111 0.000 1.278 113 E HN 0.201 nan 8.360 nan 0.000 0.456 114 I N 1.777 122.318 120.570 -0.049 0.000 2.437 114 I HA 0.250 4.419 4.170 -0.001 0.000 0.298 114 I C -0.117 175.915 176.117 -0.141 0.000 0.984 114 I CA -0.448 60.813 61.300 -0.065 0.000 1.214 114 I CB 1.237 39.199 38.000 -0.063 0.000 1.365 114 I HN 0.465 nan 8.210 nan 0.000 0.469 115 Q N 3.984 123.703 119.800 -0.135 0.000 2.353 115 Q HA 0.553 4.893 4.340 -0.001 0.000 0.268 115 Q C -1.053 174.826 176.000 -0.202 0.000 1.045 115 Q CA -0.851 54.847 55.803 -0.175 0.000 0.811 115 Q CB 3.053 31.703 28.738 -0.147 0.000 1.305 115 Q HN 0.349 nan 8.270 nan 0.000 0.447 116 V N 2.516 122.255 119.914 -0.291 0.000 2.406 116 V HA 0.105 4.225 4.120 -0.001 0.000 0.272 116 V C 0.174 176.065 176.094 -0.339 0.000 1.043 116 V CA -0.478 61.539 62.300 -0.471 0.000 0.915 116 V CB 1.032 32.274 31.823 -0.969 0.000 0.988 116 V HN 0.658 nan 8.190 nan 0.000 0.466 117 E N 5.025 125.101 120.200 -0.207 0.000 2.180 117 E HA 0.295 4.644 4.350 -0.001 0.000 0.283 117 E C -0.679 175.912 176.600 -0.014 0.000 1.061 117 E CA -0.201 56.196 56.400 -0.005 0.000 0.861 117 E CB 1.396 31.184 29.700 0.146 0.000 1.056 117 E HN 0.521 nan 8.360 nan 0.000 0.407 118 L N 4.929 126.085 121.223 -0.113 0.000 2.261 118 L HA 0.302 4.642 4.340 -0.001 0.000 0.289 118 L C -0.503 176.221 176.870 -0.243 0.000 1.059 118 L CA -0.237 54.431 54.840 -0.287 0.000 0.816 118 L CB -0.011 41.685 42.059 -0.605 0.000 1.191 118 L HN 0.425 nan 8.230 nan 0.000 0.431 119 Y N 1.330 121.621 120.300 -0.014 0.000 2.524 119 Y HA 0.644 5.193 4.550 -0.002 0.000 0.347 119 Y C 0.856 176.843 175.900 0.146 0.000 1.005 119 Y CA -0.052 58.053 58.100 0.009 0.000 1.025 119 Y CB 2.242 40.655 38.460 -0.078 0.000 1.275 119 Y HN 0.739 nan 8.280 nan 0.000 0.460 120 G N 1.685 110.615 108.800 0.216 0.000 2.601 120 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.261 120 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.261 120 G C -0.786 174.190 174.900 0.127 0.000 1.289 120 G CA -0.097 45.092 45.100 0.148 0.000 0.920 120 G HN 0.643 nan 8.290 nan 0.000 0.571 121 D N 1.957 122.391 120.400 0.057 0.000 2.713 121 D HA 0.190 4.830 4.640 -0.001 0.000 0.229 121 D C 1.142 177.435 176.300 -0.013 0.000 1.136 121 D CA 0.154 54.120 54.000 -0.057 0.000 1.010 121 D CB -0.528 40.238 40.800 -0.056 0.000 1.084 121 D HN 0.532 nan 8.370 nan 0.000 0.495 122 W N 1.499 122.805 121.300 0.010 0.000 2.129 122 W HA 0.373 5.032 4.660 -0.001 0.000 0.349 122 W C -0.002 176.453 176.519 -0.107 0.000 1.279 122 W CA -0.586 56.773 57.345 0.024 0.000 1.306 122 W CB -0.025 29.523 29.460 0.147 0.000 1.140 122 W HN 0.000 nan 8.180 nan 0.000 0.613 123 T N -1.238 113.373 114.554 0.094 0.000 2.907 123 T HA 0.325 4.674 4.350 -0.001 0.000 0.292 123 T C 0.144 174.811 174.700 -0.055 0.000 1.043 123 T CA -0.620 61.372 62.100 -0.180 0.000 1.003 123 T CB 1.505 70.318 68.868 -0.093 0.000 1.084 123 T HN 0.371 nan 8.240 nan 0.000 0.483 124 Y N 0.401 120.731 120.300 0.050 0.000 2.421 124 Y HA 0.042 4.591 4.550 -0.001 0.000 0.292 124 Y C 2.256 178.148 175.900 -0.013 0.000 1.136 124 Y CA 1.156 59.316 58.100 0.100 0.000 1.255 124 Y CB -0.475 38.033 38.460 0.080 0.000 0.991 124 Y HN 0.853 nan 8.280 nan 0.000 0.552 125 D N -0.465 119.974 120.400 0.066 0.000 2.123 125 D HA -0.160 4.479 4.640 -0.001 0.000 0.200 125 D C 1.919 178.123 176.300 -0.160 0.000 0.976 125 D CA 1.223 55.211 54.000 -0.020 0.000 0.831 125 D CB 0.061 40.851 40.800 -0.016 0.000 0.974 125 D HN 0.314 nan 8.370 nan 0.000 0.469 126 Q N -0.208 119.437 119.800 -0.258 0.000 2.096 126 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 126 Q C 2.227 177.455 176.000 -1.287 0.000 0.982 126 Q CA 1.503 56.956 55.803 -0.583 0.000 0.850 126 Q CB -0.196 28.298 28.738 -0.407 0.000 0.901 126 Q HN 0.362 nan 8.270 nan 0.000 0.422 127 A N 0.512 122.743 122.820 -0.982 0.000 1.933 127 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 127 A C 2.017 179.564 177.584 -0.062 0.000 1.175 127 A CA 1.706 53.354 52.037 -0.648 0.000 0.628 127 A CB -0.490 18.529 19.000 0.032 0.000 0.814 127 A HN 0.263 nan 8.150 nan 0.000 0.444 128 Q N -0.115 119.647 119.800 -0.064 0.000 2.119 128 Q HA -0.150 4.189 4.340 -0.001 0.000 0.201 128 Q C 2.079 178.050 176.000 -0.048 0.000 0.972 128 Q CA 2.004 57.804 55.803 -0.004 0.000 0.847 128 Q CB -0.460 28.282 28.738 0.007 0.000 0.903 128 Q HN 0.753 nan 8.270 nan 0.000 0.433 129 Q N -1.122 118.594 119.800 -0.139 0.000 2.112 129 Q HA -0.194 4.145 4.340 -0.001 0.000 0.206 129 Q C 1.659 177.701 176.000 0.070 0.000 0.987 129 Q CA 1.642 57.399 55.803 -0.076 0.000 0.858 129 Q CB -0.286 28.379 28.738 -0.121 0.000 0.905 129 Q HN 0.513 nan 8.270 nan 0.000 0.420 130 W N 0.652 122.018 121.300 0.110 0.000 2.354 130 W HA -0.127 4.532 4.660 -0.002 0.000 0.315 130 W C 1.981 178.503 176.519 0.006 0.000 1.206 130 W CA 0.583 57.986 57.345 0.097 0.000 1.290 130 W CB -1.183 28.400 29.460 0.206 0.000 1.152 130 W HN 0.187 nan 8.180 nan 0.000 0.489 131 L N 0.261 121.562 121.223 0.131 0.000 2.042 131 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 131 L C 2.007 178.851 176.870 -0.043 0.000 1.076 131 L CA 1.534 56.311 54.840 -0.106 0.000 0.749 131 L CB -0.940 40.969 42.059 -0.250 0.000 0.893 131 L HN -0.108 nan 8.230 nan 0.000 0.432 132 D N 0.108 120.506 120.400 -0.002 0.000 2.263 132 D HA -0.106 4.533 4.640 -0.001 0.000 0.208 132 D C 1.864 178.175 176.300 0.020 0.000 0.971 132 D CA 1.258 55.258 54.000 0.000 0.000 0.867 132 D CB 0.080 40.883 40.800 0.005 0.000 0.929 132 D HN 0.331 nan 8.370 nan 0.000 0.492 133 A N -0.606 122.247 122.820 0.055 0.000 2.307 133 A HA 0.486 4.805 4.320 -0.001 0.000 0.218 133 A C 1.669 179.273 177.584 0.033 0.000 1.228 133 A CA 0.724 52.798 52.037 0.061 0.000 0.857 133 A CB -0.036 19.032 19.000 0.114 0.000 0.897 133 A HN 0.188 nan 8.150 nan 0.000 0.495 134 G N -0.785 108.018 108.800 0.005 0.000 2.141 134 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.242 134 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.242 134 G C -0.008 174.867 174.900 -0.041 0.000 0.982 134 G CA 0.286 45.370 45.100 -0.027 0.000 0.662 134 G HN 0.474 nan 8.290 nan 0.000 0.527 135 I N 1.819 122.380 120.570 -0.015 0.000 2.330 135 I HA 0.482 4.651 4.170 -0.001 0.000 0.289 135 I C 0.904 176.988 176.117 -0.056 0.000 1.001 135 I CA 0.034 61.322 61.300 -0.021 0.000 1.193 135 I CB 1.928 39.945 38.000 0.027 0.000 1.345 135 I HN 0.231 nan 8.210 nan 0.000 0.461 136 S N 4.289 119.906 115.700 -0.138 0.000 2.941 136 S HA 0.358 4.827 4.470 -0.001 0.000 0.251 136 S C -0.071 174.474 174.600 -0.092 0.000 1.029 136 S CA -0.634 57.402 58.200 -0.273 0.000 1.062 136 S CB 0.084 63.082 63.200 -0.336 0.000 0.977 136 S HN 0.630 nan 8.310 nan 0.000 0.552 137 Q N 0.769 120.573 119.800 0.006 0.000 2.365 137 Q HA 0.831 5.171 4.340 -0.001 0.000 0.269 137 Q C -1.164 174.850 176.000 0.024 0.000 1.061 137 Q CA -0.724 55.044 55.803 -0.057 0.000 0.816 137 Q CB 2.352 30.881 28.738 -0.350 0.000 1.325 137 Q HN 0.515 nan 8.270 nan 0.000 0.446 138 A N 2.447 125.228 122.820 -0.065 0.000 2.515 138 A HA 0.690 5.010 4.320 -0.001 0.000 0.298 138 A C -1.296 176.193 177.584 -0.159 0.000 1.059 138 A CA -0.623 51.277 52.037 -0.228 0.000 0.698 138 A CB 1.305 19.988 19.000 -0.527 0.000 1.289 138 A HN 0.570 nan 8.150 nan 0.000 0.404 139 I N 1.901 122.381 120.570 -0.150 0.000 2.354 139 I HA 0.253 4.422 4.170 -0.001 0.000 0.286 139 I C -1.006 175.091 176.117 -0.034 0.000 1.007 139 I CA -0.291 60.959 61.300 -0.083 0.000 1.167 139 I CB 0.577 38.546 38.000 -0.051 0.000 1.320 139 I HN 0.722 nan 8.210 nan 0.000 0.458 140 Y N 6.295 126.536 120.300 -0.098 0.000 2.330 140 Y HA 0.402 4.951 4.550 -0.001 0.000 0.336 140 Y C -0.042 175.908 175.900 0.083 0.000 1.036 140 Y CA -0.244 57.880 58.100 0.041 0.000 1.125 140 Y CB 0.831 39.366 38.460 0.125 0.000 1.194 140 Y HN 0.454 nan 8.280 nan 0.000 0.469 141 H N 5.301 124.107 119.070 -0.439 0.000 2.457 141 H HA 0.130 4.685 4.556 -0.001 0.000 0.335 141 H C -0.536 174.610 175.328 -0.303 0.000 1.115 141 H CA -0.843 55.068 56.048 -0.230 0.000 1.219 141 H CB 1.687 31.225 29.762 -0.372 0.000 1.471 141 H HN 0.673 nan 8.280 nan 0.000 0.491 142 Q N 2.182 121.929 119.800 -0.088 0.000 2.398 142 Q HA -0.055 4.285 4.340 -0.001 0.000 0.329 142 Q C -0.533 175.279 176.000 -0.313 0.000 1.079 142 Q CA 0.163 55.640 55.803 -0.543 0.000 1.041 142 Q CB 0.475 28.911 28.738 -0.504 0.000 1.084 142 Q HN 0.546 nan 8.270 nan 0.000 0.386 143 S N 3.894 119.420 115.700 -0.292 0.000 2.516 143 S HA 0.061 4.530 4.470 -0.001 0.000 0.282 143 S C 0.881 175.392 174.600 -0.149 0.000 1.286 143 S CA -0.255 57.842 58.200 -0.172 0.000 1.066 143 S CB 0.771 63.914 63.200 -0.094 0.000 0.884 143 S HN 0.621 nan 8.310 nan 0.000 0.491 144 R N 1.600 122.034 120.500 -0.109 0.000 2.115 144 R HA -0.080 4.259 4.340 -0.001 0.000 0.226 144 R C 1.506 177.769 176.300 -0.062 0.000 1.100 144 R CA 1.449 57.502 56.100 -0.078 0.000 0.980 144 R CB -0.123 30.144 30.300 -0.054 0.000 0.875 144 R HN 0.739 nan 8.270 nan 0.000 0.445 145 D N 0.224 120.589 120.400 -0.057 0.000 2.178 145 D HA -0.132 4.508 4.640 -0.001 0.000 0.202 145 D C 1.594 177.867 176.300 -0.046 0.000 0.974 145 D CA 1.234 55.209 54.000 -0.043 0.000 0.841 145 D CB -0.218 40.561 40.800 -0.035 0.000 0.953 145 D HN 0.161 nan 8.370 nan 0.000 0.478 146 A N 0.897 123.679 122.820 -0.062 0.000 1.898 146 A HA 0.143 4.463 4.320 -0.001 0.000 0.216 146 A C 2.816 180.360 177.584 -0.068 0.000 1.181 146 A CA 2.510 54.508 52.037 -0.065 0.000 0.620 146 A CB -1.238 17.708 19.000 -0.089 0.000 0.819 146 A HN 0.444 nan 8.150 nan 0.000 0.442 147 L N -0.593 120.579 121.223 -0.085 0.000 2.042 147 L HA -0.007 4.332 4.340 -0.001 0.000 0.210 147 L C 2.633 179.481 176.870 -0.037 0.000 1.076 147 L CA 2.481 57.282 54.840 -0.066 0.000 0.749 147 L CB -1.781 40.238 42.059 -0.067 0.000 0.893 147 L HN 0.521 nan 8.230 nan 0.000 0.432 148 L N -0.304 120.899 121.223 -0.033 0.000 2.217 148 L HA 0.009 4.348 4.340 -0.001 0.000 0.211 148 L C 2.956 179.815 176.870 -0.017 0.000 1.107 148 L CA 0.897 55.724 54.840 -0.021 0.000 0.783 148 L CB -0.548 41.499 42.059 -0.020 0.000 0.919 148 L HN 0.493 nan 8.230 nan 0.000 0.442 149 A N -0.384 122.424 122.820 -0.021 0.000 2.208 149 A HA 0.278 4.598 4.320 -0.001 0.000 0.209 149 A C 1.742 179.319 177.584 -0.012 0.000 1.161 149 A CA 0.807 52.835 52.037 -0.016 0.000 0.782 149 A CB -0.333 18.657 19.000 -0.017 0.000 0.816 149 A HN 0.499 nan 8.150 nan 0.000 0.477 150 G N -0.807 107.985 108.800 -0.015 0.000 2.141 150 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.231 150 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.231 150 G C -0.082 174.814 174.900 -0.008 0.000 0.984 150 G CA 0.293 45.389 45.100 -0.008 0.000 0.660 150 G HN 0.571 nan 8.290 nan 0.000 0.525 151 E N -0.049 120.140 120.200 -0.019 0.000 2.345 151 E HA 0.596 4.945 4.350 -0.001 0.000 0.259 151 E C 1.739 178.323 176.600 -0.027 0.000 1.117 151 E CA 0.328 56.717 56.400 -0.018 0.000 0.913 151 E CB 0.796 30.479 29.700 -0.030 0.000 1.057 151 E HN 0.373 nan 8.360 nan 0.000 0.432 152 T N -1.657 112.897 114.554 0.000 0.000 3.555 152 T HA 0.083 4.432 4.350 -0.001 0.000 0.201 152 T C -0.056 174.578 174.700 -0.110 0.000 0.850 152 T CA -0.325 61.783 62.100 0.014 0.000 1.646 152 T CB -0.232 68.717 68.868 0.135 0.000 1.774 152 T HN 0.423 nan 8.240 nan 0.000 0.447 153 W N 2.606 123.924 121.300 0.030 0.000 2.309 153 W HA 0.725 5.386 4.660 0.002 0.000 0.332 153 W C 0.653 177.144 176.519 -0.047 0.000 0.962 153 W CA -0.813 56.529 57.345 -0.005 0.000 1.497 153 W CB 0.553 29.941 29.460 -0.120 0.000 1.308 153 W HN 0.802 nan 8.180 nan 0.000 0.384 154 G N 1.192 110.054 108.800 0.104 0.000 2.537 154 G HA2 0.105 4.064 3.960 -0.001 0.000 0.297 154 G HA3 0.105 4.064 3.960 -0.001 0.000 0.297 154 G C 0.718 175.671 174.900 0.087 0.000 1.310 154 G CA -0.378 44.763 45.100 0.069 0.000 1.027 154 G HN 0.327 nan 8.290 nan 0.000 0.505 155 E N 0.156 120.390 120.200 0.057 0.000 2.106 155 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 155 E C 2.848 179.491 176.600 0.071 0.000 0.984 155 E CA 1.450 57.882 56.400 0.055 0.000 0.806 155 E CB -0.476 29.244 29.700 0.034 0.000 0.750 155 E HN 0.579 nan 8.360 nan 0.000 0.458 156 K N 1.781 122.223 120.400 0.069 0.000 2.020 156 K HA -0.206 4.113 4.320 -0.001 0.000 0.212 156 K C 1.813 178.494 176.600 0.134 0.000 1.050 156 K CA 2.023 58.360 56.287 0.083 0.000 0.929 156 K CB -0.941 31.597 32.500 0.064 0.000 0.714 156 K HN 0.023 nan 8.250 nan 0.000 0.443 157 D N 0.312 120.817 120.400 0.176 0.000 2.117 157 D HA -0.023 4.616 4.640 -0.001 0.000 0.198 157 D C 1.995 178.435 176.300 0.234 0.000 0.982 157 D CA 1.084 55.265 54.000 0.302 0.000 0.828 157 D CB -0.105 40.905 40.800 0.350 0.000 0.967 157 D HN 0.403 nan 8.370 nan 0.000 0.464 158 L N 0.547 121.907 121.223 0.227 0.000 2.141 158 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 158 L C 1.947 178.863 176.870 0.077 0.000 1.094 158 L CA 0.847 55.774 54.840 0.145 0.000 0.763 158 L CB -0.394 41.704 42.059 0.065 0.000 0.908 158 L HN 0.050 nan 8.230 nan 0.000 0.437 159 N N -0.112 118.632 118.700 0.072 0.000 2.142 159 N HA -0.171 4.569 4.740 -0.001 0.000 0.186 159 N C 1.751 177.302 175.510 0.068 0.000 1.023 159 N CA 0.907 53.993 53.050 0.061 0.000 0.852 159 N CB 0.061 38.585 38.487 0.062 0.000 0.998 159 N HN 0.323 nan 8.380 nan 0.000 0.424 160 K N 0.638 121.079 120.400 0.069 0.000 2.057 160 K HA -0.049 4.271 4.320 -0.001 0.000 0.206 160 K C 2.054 178.657 176.600 0.006 0.000 1.050 160 K CA 0.780 57.144 56.287 0.127 0.000 0.935 160 K CB -0.144 32.438 32.500 0.136 0.000 0.715 160 K HN 0.002 nan 8.250 nan 0.000 0.439 161 V N 2.103 121.901 119.914 -0.193 0.000 2.255 161 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 161 V C 2.076 178.181 176.094 0.019 0.000 1.051 161 V CA 1.836 64.062 62.300 -0.123 0.000 1.018 161 V CB -0.400 31.394 31.823 -0.048 0.000 0.641 161 V HN 0.308 nan 8.190 nan 0.000 0.445 162 K N -0.023 120.405 120.400 0.046 0.000 2.097 162 K HA -0.241 4.079 4.320 -0.001 0.000 0.206 162 K C 2.224 178.857 176.600 0.055 0.000 1.049 162 K CA 1.739 58.062 56.287 0.060 0.000 0.933 162 K CB -0.212 32.320 32.500 0.055 0.000 0.717 162 K HN 0.395 nan 8.250 nan 0.000 0.442 163 K N 1.346 121.777 120.400 0.052 0.000 2.025 163 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 163 K C 1.937 178.593 176.600 0.094 0.000 1.049 163 K CA 1.014 57.308 56.287 0.012 0.000 0.933 163 K CB -0.051 32.392 32.500 -0.093 0.000 0.714 163 K HN 0.007 nan 8.250 nan 0.000 0.438 164 L N 0.711 122.043 121.223 0.182 0.000 2.083 164 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 164 L C 2.349 179.384 176.870 0.275 0.000 1.083 164 L CA 1.069 56.059 54.840 0.251 0.000 0.752 164 L CB -0.333 41.770 42.059 0.073 0.000 0.899 164 L HN 0.229 nan 8.230 nan 0.000 0.433 165 I N -0.444 120.219 120.570 0.155 0.000 2.179 165 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 165 I C 2.494 178.667 176.117 0.093 0.000 1.088 165 I CA 1.296 62.667 61.300 0.119 0.000 1.357 165 I CB -0.320 37.726 38.000 0.077 0.000 1.051 165 I HN 0.265 nan 8.210 nan 0.000 0.409 166 E N 0.523 120.768 120.200 0.075 0.000 2.097 166 E HA -0.273 4.076 4.350 -0.001 0.000 0.196 166 E C 2.276 178.902 176.600 0.045 0.000 1.000 166 E CA 1.552 57.978 56.400 0.043 0.000 0.804 166 E CB -0.165 29.546 29.700 0.018 0.000 0.740 166 E HN 0.499 nan 8.360 nan 0.000 0.454 167 M N -1.339 118.318 119.600 0.095 0.000 2.374 167 M HA -0.054 4.425 4.480 -0.001 0.000 0.264 167 M C 1.333 177.637 176.300 0.005 0.000 1.067 167 M CA 1.301 56.657 55.300 0.094 0.000 1.103 167 M CB 0.431 33.176 32.600 0.241 0.000 1.402 167 M HN 0.348 nan 8.290 nan 0.000 0.444 168 G N -0.479 108.323 108.800 0.004 0.000 2.183 168 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.168 168 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.168 168 G C -0.211 174.568 174.900 -0.201 0.000 1.008 168 G CA -0.844 44.186 45.100 -0.117 0.000 0.677 168 G HN 0.268 nan 8.290 nan 0.000 0.498 169 F N 1.372 121.297 119.950 -0.043 0.000 2.399 169 F HA 0.578 5.105 4.527 -0.000 0.000 0.342 169 F C 1.390 177.100 175.800 -0.150 0.000 1.106 169 F CA -0.292 57.657 58.000 -0.085 0.000 1.196 169 F CB 0.762 39.744 39.000 -0.030 0.000 1.163 169 F HN -0.118 nan 8.300 nan 0.000 0.547 170 R N 2.097 122.543 120.500 -0.090 0.000 2.220 170 R HA 0.386 4.725 4.340 -0.001 0.000 0.340 170 R C -1.204 175.036 176.300 -0.101 0.000 1.076 170 R CA -0.365 55.561 56.100 -0.289 0.000 0.920 170 R CB 0.582 30.288 30.300 -0.988 0.000 1.062 170 R HN 0.362 nan 8.270 nan 0.000 0.469 171 V N 2.954 122.873 119.914 0.009 0.000 2.407 171 V HA 0.204 4.323 4.120 -0.001 0.000 0.278 171 V C 0.148 176.222 176.094 -0.033 0.000 1.037 171 V CA -0.404 61.891 62.300 -0.009 0.000 0.900 171 V CB 1.709 33.519 31.823 -0.022 0.000 0.983 171 V HN 0.719 nan 8.190 nan 0.000 0.459 172 S N 3.494 119.167 115.700 -0.045 0.000 2.541 172 S HA 0.722 5.191 4.470 -0.001 0.000 0.283 172 S C -0.210 174.308 174.600 -0.136 0.000 1.196 172 S CA -0.592 57.530 58.200 -0.129 0.000 1.062 172 S CB 1.781 64.941 63.200 -0.067 0.000 1.009 172 S HN 0.808 nan 8.310 nan 0.000 0.502 173 V N 0.162 119.935 119.914 -0.235 0.000 2.864 173 V HA 0.983 5.102 4.120 -0.001 0.000 0.314 173 V C -0.262 175.824 176.094 -0.014 0.000 1.073 173 V CA -0.396 61.852 62.300 -0.088 0.000 0.956 173 V CB 1.721 33.383 31.823 -0.268 0.000 1.023 173 V HN 0.771 nan 8.190 nan 0.000 0.435 174 T N 1.168 115.808 114.554 0.144 0.000 2.889 174 T HA 0.771 5.121 4.350 -0.001 0.000 0.315 174 T C -0.363 174.534 174.700 0.329 0.000 1.291 174 T CA 0.630 62.811 62.100 0.135 0.000 1.028 174 T CB 1.089 69.892 68.868 -0.108 0.000 1.235 174 T HN 2.845 nan 8.240 nan 0.000 0.491 175 G N 0.713 109.695 108.800 0.304 0.000 3.055 175 G HA2 0.414 4.374 3.960 -0.001 0.000 0.686 175 G HA3 0.414 4.374 3.960 -0.001 0.000 0.686 175 G C 0.784 175.947 174.900 0.438 0.000 1.087 175 G CA 0.430 45.703 45.100 0.288 0.000 0.779 175 G HN 2.144 nan 8.290 nan 0.000 0.599 176 G N -0.224 108.755 108.800 0.298 0.000 2.283 176 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.280 176 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.280 176 G C 0.442 175.637 174.900 0.493 0.000 1.029 176 G CA 0.907 46.208 45.100 0.334 0.000 0.840 176 G HN 1.493 nan 8.290 nan 0.000 0.505 177 L N 0.920 122.397 121.223 0.423 0.000 2.282 177 L HA 0.697 5.036 4.340 -0.001 0.000 0.288 177 L C 0.651 177.738 176.870 0.362 0.000 1.033 177 L CA -0.113 54.972 54.840 0.409 0.000 0.807 177 L CB 1.804 44.117 42.059 0.423 0.000 1.209 177 L HN 0.445 nan 8.230 nan 0.000 0.423 178 S N 1.070 116.919 115.700 0.248 0.000 2.685 178 S HA 0.376 4.846 4.470 -0.001 0.000 0.282 178 S C 0.598 175.091 174.600 -0.179 0.000 1.159 178 S CA -0.842 57.459 58.200 0.170 0.000 0.833 178 S CB 1.626 64.899 63.200 0.121 0.000 1.151 178 S HN 0.146 nan 8.310 nan 0.000 0.485 179 V N 1.310 121.086 119.914 -0.230 0.000 2.317 179 V HA -0.212 3.907 4.120 -0.001 0.000 0.251 179 V C 1.886 177.844 176.094 -0.226 0.000 1.065 179 V CA 2.583 64.667 62.300 -0.361 0.000 1.049 179 V CB -0.889 30.832 31.823 -0.169 0.000 0.651 179 V HN 0.879 nan 8.190 nan 0.000 0.450 180 D N -0.300 120.039 120.400 -0.101 0.000 2.224 180 D HA -0.080 4.559 4.640 -0.001 0.000 0.205 180 D C 2.228 178.509 176.300 -0.030 0.000 0.965 180 D CA 1.664 55.632 54.000 -0.053 0.000 0.852 180 D CB -0.233 40.560 40.800 -0.011 0.000 0.947 180 D HN 0.653 nan 8.370 nan 0.000 0.494 181 T N -1.911 112.641 114.554 -0.002 0.000 3.107 181 T HA 0.139 4.489 4.350 -0.001 0.000 0.249 181 T C 2.071 176.817 174.700 0.077 0.000 1.096 181 T CA -0.095 62.050 62.100 0.075 0.000 1.012 181 T CB -0.254 68.737 68.868 0.206 0.000 0.977 181 T HN 0.051 nan 8.240 nan 0.000 0.527 182 L N 1.378 122.554 121.223 -0.079 0.000 2.079 182 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 182 L C 2.861 179.795 176.870 0.107 0.000 1.081 182 L CA 1.823 56.611 54.840 -0.086 0.000 0.752 182 L CB -0.461 41.380 42.059 -0.362 0.000 0.896 182 L HN 0.465 nan 8.230 nan 0.000 0.433 183 K N 0.378 120.769 120.400 -0.014 0.000 2.280 183 K HA -0.161 4.158 4.320 -0.001 0.000 0.202 183 K C 1.837 178.423 176.600 -0.023 0.000 1.047 183 K CA 1.218 57.471 56.287 -0.058 0.000 0.942 183 K CB -0.376 32.077 32.500 -0.079 0.000 0.739 183 K HN 0.327 nan 8.250 nan 0.000 0.457 184 L N 0.031 121.255 121.223 0.002 0.000 2.265 184 L HA -0.065 4.274 4.340 -0.001 0.000 0.215 184 L C 1.281 178.020 176.870 -0.220 0.000 1.117 184 L CA 0.986 55.754 54.840 -0.120 0.000 0.782 184 L CB -0.307 41.651 42.059 -0.169 0.000 0.914 184 L HN 0.144 nan 8.230 nan 0.000 0.441 185 F N -0.510 119.496 119.950 0.093 0.000 2.693 185 F HA 0.130 4.656 4.527 -0.001 0.000 0.303 185 F C 1.246 177.148 175.800 0.169 0.000 1.097 185 F CA -0.531 57.602 58.000 0.222 0.000 1.330 185 F CB -0.141 39.163 39.000 0.507 0.000 1.067 185 F HN -0.018 nan 8.300 nan 0.000 0.565 186 E N 0.467 120.681 120.200 0.024 0.000 2.529 186 E HA 0.197 4.546 4.350 -0.001 0.000 0.259 186 E C 1.388 177.950 176.600 -0.062 0.000 0.966 186 E CA 1.065 57.332 56.400 -0.222 0.000 0.937 186 E CB 0.203 29.763 29.700 -0.232 0.000 0.923 186 E HN 0.501 nan 8.360 nan 0.000 0.468 187 G N 2.380 111.125 108.800 -0.091 0.000 2.184 187 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.264 187 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.264 187 G C 0.062 175.065 174.900 0.172 0.000 0.975 187 G CA 0.302 45.424 45.100 0.036 0.000 0.642 187 G HN 0.881 nan 8.290 nan 0.000 0.536 188 V N -0.738 119.369 119.914 0.323 0.000 2.513 188 V HA 0.753 4.872 4.120 -0.001 0.000 0.299 188 V C 0.088 176.436 176.094 0.423 0.000 1.035 188 V CA -0.293 62.206 62.300 0.333 0.000 0.889 188 V CB 1.965 33.961 31.823 0.290 0.000 0.988 188 V HN 0.108 nan 8.190 nan 0.000 0.440 189 D N 4.794 125.336 120.400 0.237 0.000 2.934 189 D HA 0.171 4.810 4.640 -0.001 0.000 0.237 189 D C 0.200 176.495 176.300 -0.008 0.000 1.158 189 D CA 0.162 54.252 54.000 0.149 0.000 0.971 189 D CB -0.379 40.487 40.800 0.111 0.000 1.123 189 D HN 0.496 nan 8.370 nan 0.000 0.467 190 V N 2.661 122.483 119.914 -0.153 0.000 2.673 190 V HA -0.087 4.033 4.120 -0.001 0.000 0.303 190 V C 1.382 177.221 176.094 -0.424 0.000 1.046 190 V CA -0.014 62.021 62.300 -0.441 0.000 1.126 190 V CB 0.669 31.896 31.823 -0.992 0.000 0.934 190 V HN 0.326 nan 8.190 nan 0.000 0.487 191 F N 3.656 123.343 119.950 -0.439 0.000 2.219 191 F HA 0.135 4.662 4.527 -0.001 0.000 0.294 191 F C 1.022 176.612 175.800 -0.350 0.000 1.086 191 F CA 0.998 58.806 58.000 -0.319 0.000 1.330 191 F CB 0.384 39.250 39.000 -0.224 0.000 1.047 191 F HN 0.517 nan 8.300 nan 0.000 0.495 192 T N 0.404 114.589 114.554 -0.614 0.000 3.041 192 T HA 0.358 4.707 4.350 -0.001 0.000 0.321 192 T C -1.554 172.771 174.700 -0.625 0.000 1.184 192 T CA -0.342 61.398 62.100 -0.601 0.000 1.050 192 T CB 1.354 69.960 68.868 -0.437 0.000 1.159 192 T HN -0.174 nan 8.240 nan 0.000 0.469 193 F N 2.336 122.111 119.950 -0.291 0.000 2.420 193 F HA 0.593 5.119 4.527 -0.002 0.000 0.342 193 F C 0.410 176.078 175.800 -0.220 0.000 1.113 193 F CA -1.080 56.778 58.000 -0.237 0.000 1.059 193 F CB 0.890 39.834 39.000 -0.093 0.000 1.128 193 F HN 0.331 nan 8.300 nan 0.000 0.475 194 I N 3.820 124.384 120.570 -0.011 0.000 2.328 194 I HA 0.524 4.694 4.170 -0.001 0.000 0.287 194 I C -0.040 176.030 176.117 -0.078 0.000 1.012 194 I CA -0.482 60.776 61.300 -0.070 0.000 1.195 194 I CB 0.884 38.849 38.000 -0.057 0.000 1.350 194 I HN 0.664 nan 8.210 nan 0.000 0.464 195 A N 4.530 127.232 122.820 -0.197 0.000 2.299 195 A HA 0.947 5.267 4.320 -0.001 0.000 0.332 195 A C 0.293 177.804 177.584 -0.122 0.000 1.131 195 A CA -0.084 51.831 52.037 -0.203 0.000 0.844 195 A CB 1.390 20.109 19.000 -0.468 0.000 1.251 195 A HN 0.781 nan 8.150 nan 0.000 0.486 196 G N -0.611 108.146 108.800 -0.071 0.000 3.324 196 G HA2 0.297 4.256 3.960 -0.001 0.000 0.188 196 G HA3 0.297 4.256 3.960 -0.001 0.000 0.188 196 G C 0.675 175.557 174.900 -0.030 0.000 1.384 196 G CA -0.195 44.876 45.100 -0.047 0.000 0.841 196 G HN 0.573 nan 8.290 nan 0.000 0.758 197 R N 0.390 120.878 120.500 -0.020 0.000 2.152 197 R HA 0.008 4.347 4.340 -0.001 0.000 0.232 197 R C 2.529 178.841 176.300 0.019 0.000 1.117 197 R CA 1.050 57.150 56.100 0.000 0.000 0.981 197 R CB -0.373 29.922 30.300 -0.009 0.000 0.870 197 R HN 0.435 nan 8.270 nan 0.000 0.451 198 G N 0.888 109.703 108.800 0.025 0.000 2.475 198 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.220 198 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.220 198 G C 1.357 176.282 174.900 0.042 0.000 1.125 198 G CA 0.734 45.862 45.100 0.047 0.000 0.755 198 G HN 0.223 nan 8.290 nan 0.000 0.565 199 I N 0.542 121.117 120.570 0.007 0.000 2.810 199 I HA -0.022 4.148 4.170 -0.001 0.000 0.262 199 I C 2.961 179.085 176.117 0.011 0.000 1.131 199 I CA 1.376 62.676 61.300 0.001 0.000 1.453 199 I CB -0.095 37.868 38.000 -0.062 0.000 1.161 199 I HN 0.250 nan 8.210 nan 0.000 0.444 200 T N -2.214 112.350 114.554 0.016 0.000 3.055 200 T HA -0.002 4.347 4.350 -0.001 0.000 0.265 200 T C 1.292 176.024 174.700 0.052 0.000 1.111 200 T CA 0.759 62.883 62.100 0.041 0.000 1.118 200 T CB -0.219 68.698 68.868 0.081 0.000 0.909 200 T HN 0.325 nan 8.240 nan 0.000 0.501 201 E N 1.045 121.273 120.200 0.047 0.000 2.474 201 E HA 0.453 4.802 4.350 -0.001 0.000 0.195 201 E C 0.843 177.465 176.600 0.037 0.000 1.039 201 E CA -0.340 56.087 56.400 0.045 0.000 0.881 201 E CB 0.310 30.036 29.700 0.043 0.000 0.970 201 E HN 0.667 nan 8.360 nan 0.000 0.486 202 A N 1.445 124.286 122.820 0.036 0.000 2.346 202 A HA 0.340 4.659 4.320 -0.001 0.000 0.252 202 A C 1.667 179.269 177.584 0.030 0.000 1.089 202 A CA 0.527 52.585 52.037 0.035 0.000 0.797 202 A CB 0.332 19.355 19.000 0.038 0.000 1.047 202 A HN 0.211 nan 8.150 nan 0.000 0.494 203 K N 0.618 121.034 120.400 0.028 0.000 2.063 203 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 203 K C 0.735 177.349 176.600 0.022 0.000 1.048 203 K CA 2.097 58.398 56.287 0.023 0.000 0.928 203 K CB -0.486 32.026 32.500 0.022 0.000 0.713 203 K HN 0.833 nan 8.250 nan 0.000 0.442 204 N N -0.278 118.437 118.700 0.024 0.000 2.746 204 N HA 0.276 5.015 4.740 -0.001 0.000 0.250 204 N C -2.581 172.943 175.510 0.024 0.000 1.146 204 N CA -2.494 50.570 53.050 0.022 0.000 0.828 204 N CB 1.708 40.207 38.487 0.021 0.000 1.158 204 N HN -0.114 nan 8.380 nan 0.000 0.519 205 P HA -0.116 nan 4.420 nan 0.000 0.216 205 P C 0.944 178.254 177.300 0.016 0.000 1.153 205 P CA 1.428 64.540 63.100 0.020 0.000 0.858 205 P CB 0.332 32.043 31.700 0.018 0.000 0.789 206 A N -0.388 122.442 122.820 0.016 0.000 1.898 206 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 206 A C 2.492 180.089 177.584 0.020 0.000 1.181 206 A CA 1.969 54.015 52.037 0.014 0.000 0.620 206 A CB -1.833 17.177 19.000 0.017 0.000 0.819 206 A HN 0.277 nan 8.150 nan 0.000 0.442 207 G N -0.423 108.391 108.800 0.024 0.000 2.418 207 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.217 207 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.217 207 G C 1.740 176.664 174.900 0.040 0.000 1.158 207 G CA 1.457 46.574 45.100 0.029 0.000 0.771 207 G HN 0.780 nan 8.290 nan 0.000 0.545 208 A N 1.134 123.981 122.820 0.045 0.000 1.902 208 A HA 0.293 4.613 4.320 -0.001 0.000 0.217 208 A C 2.819 180.460 177.584 0.094 0.000 1.181 208 A CA 2.217 54.295 52.037 0.069 0.000 0.623 208 A CB -0.780 18.258 19.000 0.063 0.000 0.818 208 A HN 0.769 nan 8.150 nan 0.000 0.443 209 A N -0.139 122.712 122.820 0.051 0.000 1.902 209 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 209 A C 2.247 179.877 177.584 0.078 0.000 1.181 209 A CA 1.839 53.896 52.037 0.034 0.000 0.623 209 A CB -0.506 18.479 19.000 -0.025 0.000 0.818 209 A HN 0.573 nan 8.150 nan 0.000 0.443 210 R N -0.317 120.217 120.500 0.056 0.000 2.081 210 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 210 R C 2.225 178.566 176.300 0.069 0.000 1.131 210 R CA 1.521 57.653 56.100 0.053 0.000 0.960 210 R CB -0.433 29.887 30.300 0.034 0.000 0.856 210 R HN 0.415 nan 8.270 nan 0.000 0.436 211 A N 0.199 123.063 122.820 0.074 0.000 1.933 211 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 211 A C 2.022 179.644 177.584 0.064 0.000 1.175 211 A CA 1.248 53.319 52.037 0.057 0.000 0.628 211 A CB -0.777 18.252 19.000 0.048 0.000 0.814 211 A HN 0.513 nan 8.150 nan 0.000 0.444 212 F N 0.332 120.266 119.950 -0.027 0.000 2.075 212 F HA -0.171 4.355 4.527 -0.002 0.000 0.297 212 F C 2.318 178.091 175.800 -0.046 0.000 1.113 212 F CA 2.211 60.181 58.000 -0.050 0.000 1.218 212 F CB 0.042 39.008 39.000 -0.057 0.000 0.984 212 F HN 0.151 nan 8.300 nan 0.000 0.472 213 K N 0.815 121.357 120.400 0.237 0.000 2.057 213 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 213 K C 1.597 178.245 176.600 0.081 0.000 1.049 213 K CA 1.989 58.362 56.287 0.143 0.000 0.931 213 K CB -0.724 31.829 32.500 0.088 0.000 0.714 213 K HN 0.185 nan 8.250 nan 0.000 0.440 214 D N 0.036 120.468 120.400 0.054 0.000 2.144 214 D HA -0.152 4.488 4.640 -0.001 0.000 0.199 214 D C 1.749 178.059 176.300 0.017 0.000 0.984 214 D CA 1.090 55.109 54.000 0.032 0.000 0.834 214 D CB -0.061 40.751 40.800 0.020 0.000 0.955 214 D HN 0.353 nan 8.370 nan 0.000 0.465 215 E N 0.493 120.679 120.200 -0.022 0.000 2.107 215 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 215 E C 2.122 178.734 176.600 0.020 0.000 0.982 215 E CA 0.455 56.819 56.400 -0.059 0.000 0.809 215 E CB -0.251 29.345 29.700 -0.174 0.000 0.756 215 E HN 0.252 nan 8.360 nan 0.000 0.459 216 I N 0.730 121.340 120.570 0.067 0.000 2.127 216 I HA -0.319 3.850 4.170 -0.001 0.000 0.241 216 I C 2.587 178.904 176.117 0.333 0.000 1.075 216 I CA 1.608 63.080 61.300 0.286 0.000 1.334 216 I CB -0.352 37.748 38.000 0.167 0.000 1.040 216 I HN 0.146 nan 8.210 nan 0.000 0.405 217 K N 1.012 121.516 120.400 0.174 0.000 2.103 217 K HA -0.239 4.080 4.320 -0.001 0.000 0.207 217 K C 2.381 179.044 176.600 0.105 0.000 1.048 217 K CA 1.412 57.782 56.287 0.138 0.000 0.930 217 K CB -0.100 32.449 32.500 0.082 0.000 0.716 217 K HN 0.152 nan 8.250 nan 0.000 0.444 218 R N 0.551 121.087 120.500 0.061 0.000 2.073 218 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 218 R C 2.236 178.518 176.300 -0.030 0.000 1.134 218 R CA 1.707 57.811 56.100 0.007 0.000 0.952 218 R CB -0.194 30.093 30.300 -0.022 0.000 0.850 218 R HN 0.239 nan 8.270 nan 0.000 0.433 219 I N -1.143 119.393 120.570 -0.056 0.000 2.277 219 I HA -0.220 3.950 4.170 -0.001 0.000 0.243 219 I C 1.823 177.743 176.117 -0.328 0.000 1.094 219 I CA 0.882 62.007 61.300 -0.293 0.000 1.393 219 I CB -0.230 37.407 38.000 -0.605 0.000 1.078 219 I HN 0.311 nan 8.210 nan 0.000 0.417 220 W N 1.363 122.679 121.300 0.027 0.000 3.077 220 W HA 0.276 4.935 4.660 -0.002 0.000 0.266 220 W C 1.276 177.813 176.519 0.031 0.000 1.300 220 W CA 0.141 57.511 57.345 0.042 0.000 1.586 220 W CB -0.318 29.182 29.460 0.066 0.000 1.103 220 W HN -0.004 nan 8.180 nan 0.000 0.652 221 G N 0.000 108.910 108.800 0.183 0.000 5.446 221 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 221 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 221 G CA 0.000 45.172 45.100 0.120 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925