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 3hjm_1_C DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIVTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.123 177.300 -0.295 0.000 1.155 2 P CA 0.000 62.945 63.100 -0.258 0.000 0.800 2 P CB 0.000 31.485 31.700 -0.358 0.000 0.726 3 Y N 1.477 121.742 120.300 -0.058 0.000 2.330 3 Y HA 0.654 5.204 4.550 -0.001 0.000 0.336 3 Y C 0.369 176.180 175.900 -0.149 0.000 1.036 3 Y CA -0.398 57.597 58.100 -0.174 0.000 1.125 3 Y CB 1.898 40.373 38.460 0.025 0.000 1.194 3 Y HN -0.227 nan 8.280 nan 0.000 0.469 4 T N 3.049 117.472 114.554 -0.219 0.000 2.928 4 T HA 0.468 4.817 4.350 -0.002 0.000 0.296 4 T C -0.937 173.651 174.700 -0.188 0.000 1.000 4 T CA -0.687 61.346 62.100 -0.111 0.000 0.989 4 T CB 1.212 70.016 68.868 -0.106 0.000 1.005 4 T HN 0.245 nan 8.240 nan 0.000 0.442 5 V N 3.771 123.736 119.914 0.085 0.000 2.370 5 V HA 0.420 4.539 4.120 -0.002 0.000 0.279 5 V C -0.075 176.084 176.094 0.109 0.000 1.029 5 V CA -0.699 61.687 62.300 0.142 0.000 0.870 5 V CB 1.414 33.368 31.823 0.219 0.000 0.984 5 V HN 0.740 nan 8.190 nan 0.000 0.451 6 V N 6.384 126.334 119.914 0.060 0.000 2.328 6 V HA 0.568 4.687 4.120 -0.002 0.000 0.278 6 V C -0.722 175.407 176.094 0.057 0.000 1.021 6 V CA -0.472 61.852 62.300 0.040 0.000 0.838 6 V CB 0.877 32.705 31.823 0.007 0.000 0.999 6 V HN 0.768 nan 8.190 nan 0.000 0.447 7 Y N 4.315 124.499 120.300 -0.193 0.000 2.689 7 Y HA 0.635 5.183 4.550 -0.002 0.000 0.333 7 Y C -0.670 175.013 175.900 -0.362 0.000 1.208 7 Y CA -2.138 55.754 58.100 -0.346 0.000 1.055 7 Y CB 1.529 39.906 38.460 -0.137 0.000 1.304 7 Y HN 0.494 nan 8.280 nan 0.000 0.455 8 F N 3.931 123.448 119.950 -0.721 0.000 2.490 8 F HA 0.297 4.824 4.527 -0.001 0.000 0.336 8 F C -1.628 173.949 175.800 -0.372 0.000 1.178 8 F CA -1.882 55.775 58.000 -0.571 0.000 1.301 8 F CB -0.128 38.451 39.000 -0.701 0.000 1.175 8 F HN 0.196 nan 8.300 nan 0.000 0.593 9 P HA 0.112 nan 4.420 nan 0.000 0.235 9 P C -0.804 176.487 177.300 -0.014 0.000 1.765 9 P CA 0.315 63.418 63.100 0.005 0.000 1.034 9 P CB -0.236 31.471 31.700 0.013 0.000 1.984 10 V N -0.846 119.062 119.914 -0.009 0.000 3.181 10 V HA 0.488 4.606 4.120 -0.002 0.000 0.308 10 V C 1.183 177.365 176.094 0.147 0.000 1.214 10 V CA -1.155 61.155 62.300 0.018 0.000 1.053 10 V CB 2.473 34.282 31.823 -0.023 0.000 1.069 10 V HN -0.047 nan 8.190 nan 0.000 0.441 11 R N 1.259 121.818 120.500 0.099 0.000 2.052 11 R HA 0.347 4.686 4.340 -0.002 0.000 0.224 11 R C 1.723 178.175 176.300 0.253 0.000 1.165 11 R CA 1.423 57.597 56.100 0.123 0.000 0.939 11 R CB -0.907 29.368 30.300 -0.042 0.000 0.834 11 R HN 1.463 nan 8.270 nan 0.000 0.435 12 G N 1.070 109.994 108.800 0.207 0.000 2.684 12 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.332 12 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.332 12 G C 0.580 175.576 174.900 0.160 0.000 1.306 12 G CA 0.919 46.168 45.100 0.249 0.000 1.002 12 G HN 0.404 nan 8.290 nan 0.000 0.545 13 R N -0.667 119.916 120.500 0.139 0.000 2.313 13 R HA 0.186 4.525 4.340 -0.002 0.000 0.199 13 R C 1.952 178.105 176.300 -0.246 0.000 0.958 13 R CA 0.827 56.897 56.100 -0.050 0.000 1.047 13 R CB -0.286 29.995 30.300 -0.032 0.000 0.955 13 R HN 0.415 nan 8.270 nan 0.000 0.481 14 C N -0.702 118.413 119.300 -0.308 0.000 2.926 14 C HA 0.295 4.754 4.460 -0.002 0.000 0.272 14 C C 2.426 177.378 174.990 -0.062 0.000 1.249 14 C CA -0.251 58.601 59.018 -0.276 0.000 1.691 14 C CB -0.044 27.484 27.740 -0.354 0.000 1.983 14 C HN 0.507 nan 8.230 nan 0.000 0.615 15 A N 1.475 124.322 122.820 0.046 0.000 1.865 15 A HA -0.013 4.305 4.320 -0.002 0.000 0.217 15 A C 2.374 180.031 177.584 0.121 0.000 1.191 15 A CA 2.215 54.355 52.037 0.171 0.000 0.623 15 A CB -0.910 18.207 19.000 0.196 0.000 0.826 15 A HN 0.542 nan 8.150 nan 0.000 0.444 16 A N 0.191 123.031 122.820 0.034 0.000 1.877 16 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 16 A C 2.158 179.652 177.584 -0.150 0.000 1.186 16 A CA 1.783 53.824 52.037 0.007 0.000 0.620 16 A CB -0.887 18.129 19.000 0.028 0.000 0.822 16 A HN 1.079 nan 8.150 nan 0.000 0.443 17 L N -1.489 119.587 121.223 -0.246 0.000 2.083 17 L HA -0.072 4.267 4.340 -0.002 0.000 0.209 17 L C 2.190 178.697 176.870 -0.604 0.000 1.083 17 L CA 2.172 56.750 54.840 -0.437 0.000 0.752 17 L CB -0.816 40.953 42.059 -0.484 0.000 0.899 17 L HN 0.195 nan 8.230 nan 0.000 0.433 18 R N -0.210 119.993 120.500 -0.496 0.000 2.073 18 R HA -0.026 4.313 4.340 -0.002 0.000 0.234 18 R C 2.325 178.124 176.300 -0.833 0.000 1.134 18 R CA 2.095 57.784 56.100 -0.685 0.000 0.952 18 R CB -0.521 29.751 30.300 -0.048 0.000 0.850 18 R HN 0.435 nan 8.270 nan 0.000 0.433 19 M N 0.449 119.783 119.600 -0.444 0.000 2.080 19 M HA -0.192 4.287 4.480 -0.002 0.000 0.260 19 M C 2.426 178.329 176.300 -0.661 0.000 1.068 19 M CA 1.561 56.641 55.300 -0.366 0.000 1.109 19 M CB -0.481 32.142 32.600 0.040 0.000 1.342 19 M HN 0.235 nan 8.290 nan 0.000 0.405 20 L N 0.837 121.474 121.223 -0.976 0.000 1.989 20 L HA -0.257 4.082 4.340 -0.002 0.000 0.211 20 L C 2.340 178.710 176.870 -0.833 0.000 1.071 20 L CA 1.599 55.577 54.840 -1.437 0.000 0.749 20 L CB -0.270 41.145 42.059 -1.073 0.000 0.890 20 L HN 0.263 nan 8.230 nan 0.000 0.431 21 L N -0.450 120.315 121.223 -0.764 0.000 2.046 21 L HA -0.213 4.125 4.340 -0.002 0.000 0.208 21 L C 2.835 179.517 176.870 -0.312 0.000 1.077 21 L CA 1.179 55.662 54.840 -0.596 0.000 0.747 21 L CB -0.838 40.641 42.059 -0.967 0.000 0.896 21 L HN 0.406 nan 8.230 nan 0.000 0.432 22 A N 0.054 122.630 122.820 -0.407 0.000 1.851 22 A HA -0.317 4.002 4.320 -0.002 0.000 0.216 22 A C 1.996 179.525 177.584 -0.091 0.000 1.195 22 A CA 2.294 54.234 52.037 -0.163 0.000 0.622 22 A CB -0.829 17.818 19.000 -0.589 0.000 0.831 22 A HN 0.422 nan 8.150 nan 0.000 0.444 23 D N -1.050 119.260 120.400 -0.150 0.000 2.182 23 D HA -0.124 4.515 4.640 -0.002 0.000 0.201 23 D C 1.783 178.076 176.300 -0.011 0.000 0.986 23 D CA 1.096 55.085 54.000 -0.019 0.000 0.847 23 D CB -0.029 40.834 40.800 0.105 0.000 0.942 23 D HN 0.338 nan 8.370 nan 0.000 0.467 24 Q N -0.591 119.160 119.800 -0.083 0.000 2.444 24 Q HA 0.172 4.511 4.340 -0.002 0.000 0.206 24 Q C 1.217 177.221 176.000 0.006 0.000 0.948 24 Q CA 0.707 56.486 55.803 -0.039 0.000 0.946 24 Q CB 0.387 29.072 28.738 -0.089 0.000 1.027 24 Q HN 0.388 nan 8.270 nan 0.000 0.513 25 G N 1.522 110.338 108.800 0.026 0.000 2.221 25 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.265 25 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.265 25 G C -0.037 174.920 174.900 0.095 0.000 1.041 25 G CA 0.101 45.237 45.100 0.060 0.000 0.807 25 G HN 0.194 nan 8.290 nan 0.000 0.502 26 Q N 0.085 119.968 119.800 0.138 0.000 2.214 26 Q HA 0.652 4.991 4.340 -0.002 0.000 0.251 26 Q C 0.496 176.715 176.000 0.366 0.000 0.936 26 Q CA 0.130 56.073 55.803 0.234 0.000 0.894 26 Q CB 1.864 30.755 28.738 0.255 0.000 1.252 26 Q HN 0.744 nan 8.270 nan 0.000 0.448 27 S N 0.339 116.237 115.700 0.331 0.000 2.593 27 S HA 0.829 5.298 4.470 -0.002 0.000 0.297 27 S C -0.879 174.000 174.600 0.465 0.000 1.112 27 S CA -0.767 57.590 58.200 0.263 0.000 1.043 27 S CB 1.109 64.346 63.200 0.061 0.000 1.054 27 S HN 0.662 nan 8.310 nan 0.000 0.516 28 W N 0.391 121.746 121.300 0.091 0.000 3.137 28 W HA 0.681 5.340 4.660 -0.002 0.000 0.324 28 W C -1.491 175.059 176.519 0.052 0.000 1.253 28 W CA -0.978 56.430 57.345 0.104 0.000 1.183 28 W CB 1.075 30.615 29.460 0.135 0.000 1.424 28 W HN 0.758 nan 8.180 nan 0.000 0.566 29 K N 1.769 122.258 120.400 0.148 0.000 2.130 29 K HA 0.248 4.567 4.320 -0.002 0.000 0.268 29 K C -0.569 176.133 176.600 0.169 0.000 0.983 29 K CA -0.382 55.931 56.287 0.042 0.000 0.893 29 K CB 1.172 33.688 32.500 0.027 0.000 1.066 29 K HN 0.523 nan 8.250 nan 0.000 0.450 30 E N 3.216 123.475 120.200 0.100 0.000 2.134 30 E HA 0.153 4.502 4.350 -0.002 0.000 0.278 30 E C -0.975 175.682 176.600 0.094 0.000 0.959 30 E CA -0.268 56.230 56.400 0.164 0.000 0.783 30 E CB 1.624 31.420 29.700 0.159 0.000 1.095 30 E HN 0.523 nan 8.360 nan 0.000 0.399 31 E N 1.849 122.104 120.200 0.091 0.000 2.145 31 E HA 0.327 4.675 4.350 -0.002 0.000 0.270 31 E C -0.752 175.880 176.600 0.053 0.000 0.906 31 E CA -0.642 55.791 56.400 0.056 0.000 0.761 31 E CB 2.105 31.828 29.700 0.037 0.000 1.116 31 E HN 0.128 nan 8.360 nan 0.000 0.408 32 V N 3.708 123.649 119.914 0.045 0.000 2.439 32 V HA 0.234 4.353 4.120 -0.002 0.000 0.282 32 V C -0.056 176.054 176.094 0.026 0.000 1.039 32 V CA -0.714 61.607 62.300 0.035 0.000 0.913 32 V CB 1.666 33.515 31.823 0.044 0.000 0.983 32 V HN 0.399 nan 8.190 nan 0.000 0.460 33 V N 4.344 124.253 119.914 -0.008 0.000 2.357 33 V HA 0.357 4.475 4.120 -0.002 0.000 0.284 33 V C 0.577 176.761 176.094 0.150 0.000 1.018 33 V CA -0.537 61.788 62.300 0.042 0.000 0.841 33 V CB 1.771 33.544 31.823 -0.084 0.000 0.991 33 V HN 1.054 nan 8.190 nan 0.000 0.437 34 T N 1.949 116.598 114.554 0.157 0.000 2.860 34 T HA 0.268 4.617 4.350 -0.002 0.000 0.299 34 T C 1.280 176.115 174.700 0.224 0.000 1.045 34 T CA -0.439 61.752 62.100 0.153 0.000 1.071 34 T CB 1.479 70.410 68.868 0.104 0.000 0.985 34 T HN 0.185 nan 8.240 nan 0.000 0.537 35 V N 1.976 121.977 119.914 0.144 0.000 2.407 35 V HA -0.129 3.990 4.120 -0.002 0.000 0.248 35 V C 2.656 178.858 176.094 0.179 0.000 1.055 35 V CA 2.034 64.416 62.300 0.137 0.000 1.049 35 V CB -1.083 30.748 31.823 0.013 0.000 0.662 35 V HN 0.894 nan 8.190 nan 0.000 0.455 36 E N 0.126 120.401 120.200 0.126 0.000 2.051 36 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 36 E C 2.312 178.991 176.600 0.132 0.000 0.991 36 E CA 1.960 58.423 56.400 0.104 0.000 0.799 36 E CB -0.667 29.075 29.700 0.069 0.000 0.748 36 E HN 0.537 nan 8.360 nan 0.000 0.449 37 T N 0.265 114.919 114.554 0.167 0.000 2.746 37 T HA -0.181 4.168 4.350 -0.002 0.000 0.267 37 T C 1.283 176.129 174.700 0.243 0.000 1.039 37 T CA 1.040 63.245 62.100 0.175 0.000 1.142 37 T CB -0.384 68.592 68.868 0.180 0.000 0.866 37 T HN 0.385 nan 8.240 nan 0.000 0.444 38 W N 1.670 123.043 121.300 0.122 0.000 2.358 38 W HA -0.141 4.518 4.660 -0.002 0.000 0.303 38 W C 2.060 178.638 176.519 0.097 0.000 1.208 38 W CA 1.057 58.498 57.345 0.161 0.000 1.274 38 W CB -0.155 29.481 29.460 0.294 0.000 1.138 38 W HN 0.338 nan 8.180 nan 0.000 0.515 39 Q N -0.019 119.856 119.800 0.126 0.000 2.291 39 Q HA -0.211 4.128 4.340 -0.002 0.000 0.205 39 Q C 2.143 178.114 176.000 -0.049 0.000 0.970 39 Q CA 1.054 56.855 55.803 -0.003 0.000 0.876 39 Q CB -0.282 28.485 28.738 0.049 0.000 0.935 39 Q HN 0.233 nan 8.270 nan 0.000 0.455 40 E N -0.381 119.805 120.200 -0.024 0.000 2.085 40 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 40 E C 1.270 177.816 176.600 -0.090 0.000 0.994 40 E CA 1.559 57.937 56.400 -0.037 0.000 0.801 40 E CB 0.051 29.748 29.700 -0.004 0.000 0.743 40 E HN 0.489 nan 8.360 nan 0.000 0.453 41 G N -0.228 108.471 108.800 -0.169 0.000 2.259 41 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.217 41 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.217 41 G C 1.220 175.995 174.900 -0.207 0.000 1.001 41 G CA 0.999 45.957 45.100 -0.237 0.000 0.627 41 G HN 0.385 nan 8.290 nan 0.000 0.501 42 S N -0.159 115.469 115.700 -0.121 0.000 2.348 42 S HA 0.001 4.470 4.470 -0.002 0.000 0.221 42 S C 2.381 176.946 174.600 -0.058 0.000 1.033 42 S CA 2.117 60.274 58.200 -0.072 0.000 1.010 42 S CB -0.221 62.960 63.200 -0.031 0.000 0.891 42 S HN 1.001 nan 8.310 nan 0.000 0.442 43 L N 2.187 123.392 121.223 -0.030 0.000 2.012 43 L HA -0.035 4.304 4.340 -0.002 0.000 0.210 43 L C 2.358 179.224 176.870 -0.008 0.000 1.073 43 L CA 2.326 57.198 54.840 0.052 0.000 0.748 43 L CB -0.745 41.434 42.059 0.200 0.000 0.891 43 L HN 0.329 nan 8.230 nan 0.000 0.431 44 K N -0.648 119.551 120.400 -0.334 0.000 2.097 44 K HA -0.156 4.163 4.320 -0.002 0.000 0.206 44 K C 1.909 178.386 176.600 -0.205 0.000 1.049 44 K CA 1.290 57.258 56.287 -0.532 0.000 0.933 44 K CB -0.248 31.491 32.500 -1.268 0.000 0.717 44 K HN 0.441 nan 8.250 nan 0.000 0.442 45 A N 0.804 123.518 122.820 -0.177 0.000 2.015 45 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 45 A C 1.988 179.532 177.584 -0.067 0.000 1.163 45 A CA 1.768 53.742 52.037 -0.104 0.000 0.646 45 A CB -0.507 18.439 19.000 -0.091 0.000 0.806 45 A HN 0.548 nan 8.150 nan 0.000 0.448 46 S N -1.777 113.901 115.700 -0.037 0.000 2.562 46 S HA 0.051 4.520 4.470 -0.002 0.000 0.221 46 S C 0.571 175.164 174.600 -0.012 0.000 0.975 46 S CA 0.127 58.325 58.200 -0.003 0.000 0.918 46 S CB -1.006 62.220 63.200 0.042 0.000 0.772 46 S HN 0.427 nan 8.310 nan 0.000 0.531 47 C N 2.274 121.544 119.300 -0.051 0.000 2.452 47 C HA 0.456 4.915 4.460 -0.002 0.000 0.379 47 C C 1.793 176.433 174.990 -0.584 0.000 1.275 47 C CA -0.855 57.993 59.018 -0.283 0.000 2.056 47 C CB 0.383 28.134 27.740 0.019 0.000 2.506 47 C HN 0.583 nan 8.230 nan 0.000 0.560 48 L N 3.132 123.636 121.223 -1.198 0.000 2.010 48 L HA -0.193 4.146 4.340 -0.002 0.000 0.219 48 L C 1.185 177.625 176.870 -0.717 0.000 1.077 48 L CA 2.375 56.654 54.840 -0.935 0.000 0.773 48 L CB -0.536 40.840 42.059 -1.139 0.000 0.892 48 L HN 0.800 nan 8.230 nan 0.000 0.436 49 Y N -0.441 119.685 120.300 -0.289 0.000 2.720 49 Y HA 0.502 5.051 4.550 -0.002 0.000 0.277 49 Y C 1.501 177.396 175.900 -0.009 0.000 1.144 49 Y CA -0.473 57.573 58.100 -0.090 0.000 1.221 49 Y CB -0.277 38.169 38.460 -0.024 0.000 1.163 49 Y HN 0.235 nan 8.280 nan 0.000 0.537 50 G N 0.781 109.624 108.800 0.072 0.000 2.283 50 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.280 50 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.280 50 G C -0.060 175.082 174.900 0.404 0.000 1.029 50 G CA 0.312 45.508 45.100 0.161 0.000 0.840 50 G HN 0.454 nan 8.290 nan 0.000 0.505 51 Q N -1.572 118.479 119.800 0.418 0.000 2.416 51 Q HA 0.732 5.071 4.340 -0.002 0.000 0.281 51 Q C -0.000 176.235 176.000 0.392 0.000 1.067 51 Q CA -0.976 55.105 55.803 0.463 0.000 0.809 51 Q CB 1.980 30.922 28.738 0.339 0.000 1.418 51 Q HN 0.252 nan 8.270 nan 0.000 0.411 52 L N 1.640 122.966 121.223 0.171 0.000 2.365 52 L HA 0.627 4.966 4.340 -0.002 0.000 0.267 52 L C -2.060 174.929 176.870 0.198 0.000 1.033 52 L CA -2.171 52.721 54.840 0.087 0.000 0.802 52 L CB 0.657 42.496 42.059 -0.366 0.000 1.267 52 L HN 0.427 nan 8.230 nan 0.000 0.457 53 P HA 0.059 nan 4.420 nan 0.000 0.269 53 P C -1.337 175.993 177.300 0.049 0.000 1.215 53 P CA -0.188 62.889 63.100 -0.040 0.000 0.780 53 P CB 0.825 32.343 31.700 -0.303 0.000 0.898 54 K N 2.038 122.436 120.400 -0.004 0.000 2.270 54 K HA 0.509 4.828 4.320 -0.002 0.000 0.255 54 K C -1.811 174.742 176.600 -0.078 0.000 0.936 54 K CA -0.702 55.480 56.287 -0.175 0.000 0.809 54 K CB 1.038 33.463 32.500 -0.125 0.000 1.131 54 K HN 0.357 nan 8.250 nan 0.000 0.427 55 F N 2.309 122.072 119.950 -0.312 0.000 2.576 55 F HA 0.364 4.890 4.527 -0.001 0.000 0.313 55 F C -1.292 174.404 175.800 -0.173 0.000 1.078 55 F CA -0.421 57.461 58.000 -0.197 0.000 0.921 55 F CB 2.222 41.104 39.000 -0.196 0.000 1.232 55 F HN 0.496 nan 8.300 nan 0.000 0.459 56 Q N 3.781 123.162 119.800 -0.699 0.000 2.321 56 Q HA 0.264 4.603 4.340 -0.002 0.000 0.270 56 Q C -1.897 173.796 176.000 -0.511 0.000 1.032 56 Q CA -0.900 54.645 55.803 -0.430 0.000 0.784 56 Q CB 2.322 30.898 28.738 -0.271 0.000 1.264 56 Q HN 0.487 nan 8.270 nan 0.000 0.448 57 D N 2.190 122.495 120.400 -0.157 0.000 2.438 57 D HA 0.372 5.011 4.640 -0.002 0.000 0.257 57 D C 0.723 177.009 176.300 -0.024 0.000 1.148 57 D CA 0.573 54.605 54.000 0.052 0.000 0.902 57 D CB 0.604 41.641 40.800 0.396 0.000 1.062 57 D HN 0.732 nan 8.370 nan 0.000 0.518 58 G N 4.752 113.497 108.800 -0.092 0.000 2.622 58 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.307 58 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.307 58 G C 0.753 175.614 174.900 -0.064 0.000 1.226 58 G CA 0.694 45.748 45.100 -0.077 0.000 0.997 58 G HN 0.605 nan 8.290 nan 0.000 0.551 59 D N 0.452 120.826 120.400 -0.044 0.000 2.349 59 D HA 0.241 4.880 4.640 -0.002 0.000 0.224 59 D C 1.155 177.433 176.300 -0.037 0.000 1.029 59 D CA 0.278 54.256 54.000 -0.038 0.000 0.879 59 D CB -0.008 40.776 40.800 -0.025 0.000 0.906 59 D HN 0.557 nan 8.370 nan 0.000 0.528 60 L N 1.458 122.657 121.223 -0.039 0.000 2.315 60 L HA 0.334 4.673 4.340 -0.002 0.000 0.283 60 L C -0.681 176.144 176.870 -0.074 0.000 1.089 60 L CA 0.153 54.963 54.840 -0.050 0.000 0.833 60 L CB 1.096 43.122 42.059 -0.054 0.000 1.170 60 L HN -0.207 nan 8.230 nan 0.000 0.442 61 T N 6.773 121.281 114.554 -0.076 0.000 2.767 61 T HA 0.596 4.945 4.350 -0.002 0.000 0.284 61 T C -0.238 174.369 174.700 -0.155 0.000 0.973 61 T CA -0.315 61.708 62.100 -0.129 0.000 0.996 61 T CB 0.700 69.503 68.868 -0.109 0.000 0.927 61 T HN 0.436 nan 8.240 nan 0.000 0.456 62 L N 3.106 124.196 121.223 -0.222 0.000 2.354 62 L HA 0.669 5.007 4.340 -0.002 0.000 0.269 62 L C -1.145 175.493 176.870 -0.387 0.000 1.005 62 L CA -1.183 53.555 54.840 -0.170 0.000 0.819 62 L CB 1.666 43.683 42.059 -0.070 0.000 1.311 62 L HN 0.617 nan 8.230 nan 0.000 0.423 63 Y N 0.022 120.352 120.300 0.050 0.000 2.602 63 Y HA 0.531 5.080 4.550 -0.002 0.000 0.342 63 Y C -0.658 175.300 175.900 0.097 0.000 1.029 63 Y CA -0.819 57.332 58.100 0.084 0.000 1.080 63 Y CB 1.684 40.209 38.460 0.108 0.000 1.284 63 Y HN 0.439 nan 8.280 nan 0.000 0.485 64 Q N 0.171 120.123 119.800 0.252 0.000 2.142 64 Q HA -0.125 4.214 4.340 -0.002 0.000 0.287 64 Q C 0.821 176.825 176.000 0.006 0.000 0.950 64 Q CA 0.534 56.420 55.803 0.139 0.000 0.589 64 Q CB -1.037 27.795 28.738 0.156 0.000 0.715 64 Q HN 1.017 nan 8.270 nan 0.000 0.321 65 S N 1.442 117.121 115.700 -0.035 0.000 2.380 65 S HA -0.285 4.184 4.470 -0.002 0.000 0.229 65 S C 1.107 175.626 174.600 -0.135 0.000 1.043 65 S CA 2.097 60.223 58.200 -0.124 0.000 1.038 65 S CB -0.139 62.989 63.200 -0.120 0.000 0.872 65 S HN 0.665 nan 8.310 nan 0.000 0.456 66 N N 0.734 119.389 118.700 -0.074 0.000 2.409 66 N HA 0.056 4.795 4.740 -0.002 0.000 0.179 66 N C 1.627 177.054 175.510 -0.137 0.000 1.032 66 N CA 1.235 54.235 53.050 -0.082 0.000 0.898 66 N CB -0.363 38.120 38.487 -0.007 0.000 0.971 66 N HN 0.410 nan 8.380 nan 0.000 0.441 67 T N 0.914 115.411 114.554 -0.094 0.000 2.777 67 T HA -0.018 4.331 4.350 -0.002 0.000 0.266 67 T C 1.851 176.444 174.700 -0.179 0.000 1.040 67 T CA 0.830 62.874 62.100 -0.093 0.000 1.141 67 T CB -0.193 68.669 68.868 -0.010 0.000 0.868 67 T HN 0.161 nan 8.240 nan 0.000 0.444 68 I N 0.728 121.145 120.570 -0.253 0.000 2.226 68 I HA -0.144 4.025 4.170 -0.002 0.000 0.245 68 I C 2.277 178.109 176.117 -0.474 0.000 1.100 68 I CA 1.195 62.225 61.300 -0.449 0.000 1.374 68 I CB -0.433 37.171 38.000 -0.659 0.000 1.057 68 I HN 0.180 nan 8.210 nan 0.000 0.413 69 L N 0.094 121.058 121.223 -0.433 0.000 2.017 69 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 69 L C 2.822 179.187 176.870 -0.842 0.000 1.073 69 L CA 1.439 55.983 54.840 -0.495 0.000 0.745 69 L CB -0.496 41.387 42.059 -0.294 0.000 0.894 69 L HN 0.163 nan 8.230 nan 0.000 0.432 70 R N -1.288 118.685 120.500 -0.878 0.000 2.096 70 R HA -0.207 4.132 4.340 -0.002 0.000 0.235 70 R C 2.254 178.349 176.300 -0.342 0.000 1.127 70 R CA 1.419 56.990 56.100 -0.883 0.000 0.968 70 R CB -0.500 29.554 30.300 -0.411 0.000 0.861 70 R HN 0.402 nan 8.270 nan 0.000 0.440 71 H N 1.138 120.014 119.070 -0.324 0.000 2.293 71 H HA -0.043 4.511 4.556 -0.002 0.000 0.300 71 H C 1.933 177.153 175.328 -0.179 0.000 1.082 71 H CA 1.693 57.629 56.048 -0.188 0.000 1.308 71 H CB -0.259 29.404 29.762 -0.164 0.000 1.375 71 H HN 0.026 nan 8.280 nan 0.000 0.495 72 L N -0.496 120.491 121.223 -0.394 0.000 2.083 72 L HA -0.094 4.245 4.340 -0.002 0.000 0.209 72 L C 2.838 179.556 176.870 -0.253 0.000 1.083 72 L CA 1.118 55.723 54.840 -0.392 0.000 0.752 72 L CB -0.890 40.899 42.059 -0.450 0.000 0.899 72 L HN 0.510 nan 8.230 nan 0.000 0.433 73 G N -0.297 108.358 108.800 -0.243 0.000 2.421 73 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.216 73 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.216 73 G C 1.764 176.751 174.900 0.146 0.000 1.171 73 G CA 0.691 45.786 45.100 -0.009 0.000 0.775 73 G HN 0.233 nan 8.290 nan 0.000 0.543 74 R N 0.093 120.682 120.500 0.149 0.000 2.073 74 R HA -0.104 4.234 4.340 -0.002 0.000 0.234 74 R C 3.034 179.326 176.300 -0.014 0.000 1.134 74 R CA 2.121 58.291 56.100 0.117 0.000 0.952 74 R CB -0.502 29.831 30.300 0.054 0.000 0.850 74 R HN 0.519 nan 8.270 nan 0.000 0.433 75 T N -1.603 112.869 114.554 -0.137 0.000 2.904 75 T HA -0.033 4.316 4.350 -0.002 0.000 0.267 75 T C 1.739 176.407 174.700 -0.054 0.000 1.059 75 T CA 0.855 62.880 62.100 -0.126 0.000 1.137 75 T CB -0.061 68.671 68.868 -0.228 0.000 0.879 75 T HN 0.203 nan 8.240 nan 0.000 0.467 76 L N 0.647 121.838 121.223 -0.052 0.000 2.607 76 L HA 0.414 4.753 4.340 -0.002 0.000 0.228 76 L C 1.589 178.463 176.870 0.005 0.000 1.123 76 L CA 0.192 55.018 54.840 -0.022 0.000 0.890 76 L CB -0.250 41.779 42.059 -0.050 0.000 1.103 76 L HN 0.597 nan 8.230 nan 0.000 0.468 77 G N 1.413 110.230 108.800 0.029 0.000 2.248 77 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.263 77 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.263 77 G C 0.018 174.958 174.900 0.067 0.000 1.082 77 G CA -0.131 45.000 45.100 0.050 0.000 0.863 77 G HN 0.314 nan 8.290 nan 0.000 0.495 78 L N -0.868 120.425 121.223 0.117 0.000 2.999 78 L HA 0.473 4.812 4.340 -0.002 0.000 0.263 78 L C 0.211 177.189 176.870 0.181 0.000 1.320 78 L CA -0.669 54.233 54.840 0.103 0.000 0.913 78 L CB 0.385 42.510 42.059 0.109 0.000 1.296 78 L HN 0.184 nan 8.230 nan 0.000 0.546 79 Y N 0.770 121.119 120.300 0.081 0.000 2.830 79 Y HA 0.488 5.037 4.550 -0.002 0.000 0.248 79 Y C 0.784 176.705 175.900 0.035 0.000 1.119 79 Y CA -0.357 57.818 58.100 0.125 0.000 1.164 79 Y CB 0.938 39.506 38.460 0.180 0.000 1.237 79 Y HN 0.352 nan 8.280 nan 0.000 0.598 80 G N 1.445 110.336 108.800 0.151 0.000 2.746 80 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.685 80 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.685 80 G C 0.592 175.531 174.900 0.064 0.000 1.350 80 G CA -0.179 44.973 45.100 0.086 0.000 0.837 80 G HN 0.435 nan 8.290 nan 0.000 0.564 81 K N -0.391 120.031 120.400 0.038 0.000 2.365 81 K HA 0.298 4.617 4.320 -0.002 0.000 0.197 81 K C 0.601 177.212 176.600 0.020 0.000 1.042 81 K CA 1.550 57.852 56.287 0.025 0.000 0.987 81 K CB 0.152 32.663 32.500 0.020 0.000 0.779 81 K HN 0.896 nan 8.250 nan 0.000 0.484 82 D N -1.329 119.084 120.400 0.022 0.000 2.851 82 D HA -0.011 4.628 4.640 -0.002 0.000 0.339 82 D C 0.328 176.631 176.300 0.005 0.000 1.347 82 D CA -0.789 53.215 54.000 0.008 0.000 0.888 82 D CB 0.430 41.234 40.800 0.007 0.000 1.431 82 D HN -0.119 nan 8.370 nan 0.000 0.509 83 Q N -0.754 119.042 119.800 -0.007 0.000 2.084 83 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 83 Q C 1.784 177.789 176.000 0.009 0.000 0.978 83 Q CA 1.651 57.447 55.803 -0.012 0.000 0.844 83 Q CB -0.097 28.631 28.738 -0.016 0.000 0.898 83 Q HN 0.468 nan 8.270 nan 0.000 0.426 84 Q N 0.563 120.371 119.800 0.013 0.000 2.050 84 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 84 Q C 1.912 177.931 176.000 0.031 0.000 0.980 84 Q CA 1.150 56.964 55.803 0.019 0.000 0.840 84 Q CB -0.087 28.659 28.738 0.013 0.000 0.898 84 Q HN 0.472 nan 8.270 nan 0.000 0.424 85 E N 0.826 121.048 120.200 0.035 0.000 2.110 85 E HA -0.170 4.178 4.350 -0.002 0.000 0.193 85 E C 2.018 178.671 176.600 0.088 0.000 0.988 85 E CA 0.864 57.292 56.400 0.046 0.000 0.804 85 E CB -0.129 29.596 29.700 0.041 0.000 0.745 85 E HN 0.331 nan 8.360 nan 0.000 0.458 86 A N 1.701 124.592 122.820 0.119 0.000 1.902 86 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 86 A C 2.430 180.160 177.584 0.243 0.000 1.181 86 A CA 1.762 53.946 52.037 0.245 0.000 0.623 86 A CB -0.630 18.391 19.000 0.035 0.000 0.818 86 A HN 0.297 nan 8.150 nan 0.000 0.443 87 A N -0.214 122.679 122.820 0.122 0.000 1.902 87 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 87 A C 2.174 179.804 177.584 0.077 0.000 1.181 87 A CA 1.555 53.652 52.037 0.099 0.000 0.623 87 A CB -0.639 18.394 19.000 0.054 0.000 0.818 87 A HN 0.485 nan 8.150 nan 0.000 0.443 88 L N -0.572 120.681 121.223 0.050 0.000 2.083 88 L HA -0.159 4.179 4.340 -0.002 0.000 0.209 88 L C 2.522 179.386 176.870 -0.010 0.000 1.083 88 L CA 0.993 55.843 54.840 0.017 0.000 0.752 88 L CB -0.663 41.400 42.059 0.007 0.000 0.899 88 L HN 0.241 nan 8.230 nan 0.000 0.433 89 V N -0.111 119.791 119.914 -0.021 0.000 2.287 89 V HA -0.323 3.796 4.120 -0.002 0.000 0.248 89 V C 2.188 178.180 176.094 -0.170 0.000 1.053 89 V CA 2.025 64.217 62.300 -0.180 0.000 1.027 89 V CB -0.519 31.134 31.823 -0.283 0.000 0.646 89 V HN 0.440 nan 8.190 nan 0.000 0.447 90 D N -0.681 119.751 120.400 0.054 0.000 2.104 90 D HA -0.224 4.415 4.640 -0.002 0.000 0.194 90 D C 2.064 178.405 176.300 0.069 0.000 0.994 90 D CA 1.694 55.776 54.000 0.136 0.000 0.830 90 D CB -0.291 40.641 40.800 0.221 0.000 0.959 90 D HN 0.399 nan 8.370 nan 0.000 0.452 91 M N 0.335 119.962 119.600 0.045 0.000 2.108 91 M HA -0.186 4.293 4.480 -0.002 0.000 0.261 91 M C 1.968 178.285 176.300 0.029 0.000 1.066 91 M CA 1.244 56.561 55.300 0.029 0.000 1.107 91 M CB 0.073 32.680 32.600 0.011 0.000 1.356 91 M HN -0.133 nan 8.290 nan 0.000 0.406 92 V N 0.918 120.839 119.914 0.013 0.000 2.261 92 V HA -0.323 3.796 4.120 -0.002 0.000 0.246 92 V C 2.261 178.396 176.094 0.069 0.000 1.047 92 V CA 2.313 64.648 62.300 0.059 0.000 1.015 92 V CB -1.253 30.563 31.823 -0.011 0.000 0.642 92 V HN 0.629 nan 8.190 nan 0.000 0.446 93 N N 0.037 118.724 118.700 -0.022 0.000 2.104 93 N HA -0.229 4.510 4.740 -0.002 0.000 0.190 93 N C 1.533 177.094 175.510 0.086 0.000 1.024 93 N CA 1.849 54.912 53.050 0.022 0.000 0.853 93 N CB -0.117 38.425 38.487 0.091 0.000 1.008 93 N HN 0.481 nan 8.380 nan 0.000 0.424 94 D N -0.182 120.272 120.400 0.091 0.000 2.117 94 D HA -0.084 4.555 4.640 -0.002 0.000 0.197 94 D C 1.816 178.176 176.300 0.100 0.000 0.987 94 D CA 1.107 55.160 54.000 0.088 0.000 0.829 94 D CB -0.745 40.098 40.800 0.071 0.000 0.961 94 D HN 0.412 nan 8.370 nan 0.000 0.460 95 G N 0.661 109.538 108.800 0.127 0.000 2.402 95 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.216 95 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.216 95 G C 1.884 176.985 174.900 0.334 0.000 1.162 95 G CA 0.730 45.942 45.100 0.186 0.000 0.777 95 G HN 0.223 nan 8.290 nan 0.000 0.539 96 V N 1.070 121.146 119.914 0.269 0.000 2.287 96 V HA -0.212 3.907 4.120 -0.002 0.000 0.248 96 V C 2.699 178.843 176.094 0.084 0.000 1.053 96 V CA 2.440 64.777 62.300 0.062 0.000 1.027 96 V CB -0.439 31.327 31.823 -0.095 0.000 0.646 96 V HN 0.507 nan 8.190 nan 0.000 0.447 97 E N 0.619 120.873 120.200 0.089 0.000 2.085 97 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 97 E C 1.796 178.459 176.600 0.106 0.000 0.994 97 E CA 1.889 58.341 56.400 0.087 0.000 0.801 97 E CB -0.435 29.311 29.700 0.076 0.000 0.743 97 E HN 0.611 nan 8.360 nan 0.000 0.453 98 D N -0.223 120.244 120.400 0.111 0.000 2.104 98 D HA -0.164 4.474 4.640 -0.002 0.000 0.194 98 D C 1.943 178.327 176.300 0.140 0.000 0.994 98 D CA 1.163 55.227 54.000 0.107 0.000 0.830 98 D CB -0.428 40.422 40.800 0.083 0.000 0.959 98 D HN 0.230 nan 8.370 nan 0.000 0.452 99 L N 1.059 122.381 121.223 0.165 0.000 2.083 99 L HA -0.088 4.251 4.340 -0.002 0.000 0.209 99 L C 2.288 179.331 176.870 0.288 0.000 1.083 99 L CA 1.515 56.479 54.840 0.206 0.000 0.752 99 L CB -0.407 41.756 42.059 0.174 0.000 0.899 99 L HN -0.117 nan 8.230 nan 0.000 0.433 100 R N -1.342 119.291 120.500 0.223 0.000 2.081 100 R HA -0.191 4.148 4.340 -0.002 0.000 0.235 100 R C 2.330 178.791 176.300 0.267 0.000 1.131 100 R CA 1.943 58.186 56.100 0.238 0.000 0.960 100 R CB -0.649 29.728 30.300 0.129 0.000 0.856 100 R HN 0.522 nan 8.270 nan 0.000 0.436 101 C N 0.819 120.238 119.300 0.198 0.000 2.413 101 C HA -0.059 4.400 4.460 -0.002 0.000 0.276 101 C C 2.439 177.544 174.990 0.191 0.000 1.248 101 C CA 0.896 60.015 59.018 0.168 0.000 1.742 101 C CB -0.648 27.166 27.740 0.123 0.000 2.017 101 C HN 0.524 nan 8.230 nan 0.000 0.481 102 K N -0.433 120.113 120.400 0.242 0.000 2.057 102 K HA -0.184 4.134 4.320 -0.002 0.000 0.207 102 K C 1.959 178.757 176.600 0.329 0.000 1.049 102 K CA 1.699 58.166 56.287 0.300 0.000 0.931 102 K CB -0.444 32.274 32.500 0.364 0.000 0.714 102 K HN 0.668 nan 8.250 nan 0.000 0.440 103 Y N 1.765 122.219 120.300 0.257 0.000 2.128 103 Y HA -0.232 4.317 4.550 -0.002 0.000 0.284 103 Y C 1.913 177.790 175.900 -0.039 0.000 1.154 103 Y CA 1.509 59.639 58.100 0.049 0.000 1.149 103 Y CB -0.173 38.363 38.460 0.126 0.000 0.976 103 Y HN -0.074 nan 8.280 nan 0.000 0.505 104 I N -0.737 119.935 120.570 0.169 0.000 2.286 104 I HA -0.303 3.866 4.170 -0.002 0.000 0.248 104 I C 2.804 178.895 176.117 -0.043 0.000 1.115 104 I CA 1.560 62.893 61.300 0.055 0.000 1.392 104 I CB -0.607 37.481 38.000 0.147 0.000 1.065 104 I HN 0.255 nan 8.210 nan 0.000 0.418 105 S N 0.996 116.697 115.700 0.001 0.000 2.368 105 S HA -0.205 4.264 4.470 -0.002 0.000 0.225 105 S C 2.066 176.626 174.600 -0.066 0.000 1.030 105 S CA 1.479 59.675 58.200 -0.007 0.000 0.999 105 S CB -0.371 62.854 63.200 0.043 0.000 0.844 105 S HN 0.362 nan 8.310 nan 0.000 0.459 106 L N 1.634 122.767 121.223 -0.150 0.000 1.989 106 L HA -0.084 4.255 4.340 -0.002 0.000 0.211 106 L C 2.122 178.873 176.870 -0.198 0.000 1.071 106 L CA 1.827 56.518 54.840 -0.249 0.000 0.749 106 L CB -0.594 41.123 42.059 -0.570 0.000 0.890 106 L HN 0.303 nan 8.230 nan 0.000 0.431 107 I N -0.869 119.526 120.570 -0.292 0.000 2.163 107 I HA -0.254 3.915 4.170 -0.002 0.000 0.243 107 I C 2.487 178.551 176.117 -0.089 0.000 1.085 107 I CA 1.500 62.687 61.300 -0.187 0.000 1.347 107 I CB -1.208 36.592 38.000 -0.333 0.000 1.044 107 I HN 0.172 nan 8.210 nan 0.000 0.408 108 V N 0.326 120.189 119.914 -0.086 0.000 2.599 108 V HA -0.116 4.003 4.120 -0.002 0.000 0.245 108 V C 2.300 178.375 176.094 -0.031 0.000 1.046 108 V CA 1.951 64.218 62.300 -0.054 0.000 1.065 108 V CB -0.631 31.169 31.823 -0.039 0.000 0.703 108 V HN 0.588 nan 8.190 nan 0.000 0.464 109 T N -3.978 110.562 114.554 -0.024 0.000 2.990 109 T HA 0.150 4.498 4.350 -0.002 0.000 0.250 109 T C 0.953 175.652 174.700 -0.002 0.000 1.041 109 T CA 0.653 62.748 62.100 -0.009 0.000 1.010 109 T CB 0.026 68.893 68.868 -0.001 0.000 1.003 109 T HN 0.322 nan 8.240 nan 0.000 0.499 110 N N -0.325 118.372 118.700 -0.004 0.000 2.453 110 N HA 0.228 4.967 4.740 -0.002 0.000 0.267 110 N C 0.042 175.546 175.510 -0.011 0.000 1.482 110 N CA -0.497 52.551 53.050 -0.003 0.000 0.841 110 N CB -0.185 38.295 38.487 -0.012 0.000 1.408 110 N HN 0.240 nan 8.380 nan 0.000 0.490 111 Y N 1.290 121.530 120.300 -0.100 0.000 2.069 111 Y HA -0.272 4.277 4.550 -0.002 0.000 0.278 111 Y C 1.814 177.671 175.900 -0.072 0.000 1.175 111 Y CA 2.238 60.268 58.100 -0.116 0.000 1.134 111 Y CB 0.361 38.748 38.460 -0.122 0.000 0.965 111 Y HN 0.183 nan 8.280 nan 0.000 0.498 112 E N -0.259 120.009 120.200 0.113 0.000 2.028 112 E HA -0.137 4.212 4.350 -0.002 0.000 0.190 112 E C 2.395 178.984 176.600 -0.018 0.000 0.984 112 E CA 1.167 57.613 56.400 0.075 0.000 0.800 112 E CB -0.859 28.900 29.700 0.098 0.000 0.758 112 E HN 0.529 nan 8.360 nan 0.000 0.448 113 A N 0.959 123.771 122.820 -0.013 0.000 2.066 113 A HA 0.056 4.375 4.320 -0.002 0.000 0.218 113 A C 2.279 179.842 177.584 -0.034 0.000 1.157 113 A CA 1.459 53.486 52.037 -0.017 0.000 0.670 113 A CB -0.481 18.517 19.000 -0.002 0.000 0.804 113 A HN 0.303 nan 8.150 nan 0.000 0.453 114 G N -0.727 108.032 108.800 -0.067 0.000 2.662 114 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.212 114 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.212 114 G C 1.465 176.322 174.900 -0.072 0.000 1.141 114 G CA 0.699 45.765 45.100 -0.056 0.000 0.797 114 G HN 0.509 nan 8.290 nan 0.000 0.531 115 K N 1.443 121.722 120.400 -0.203 0.000 2.063 115 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 115 K C 2.227 178.806 176.600 -0.035 0.000 1.048 115 K CA 1.875 58.019 56.287 -0.238 0.000 0.928 115 K CB -0.154 32.060 32.500 -0.478 0.000 0.713 115 K HN 0.419 nan 8.250 nan 0.000 0.442 116 D N 0.557 120.940 120.400 -0.028 0.000 2.097 116 D HA -0.219 4.420 4.640 -0.002 0.000 0.195 116 D C 1.245 177.569 176.300 0.039 0.000 0.989 116 D CA 1.219 55.227 54.000 0.012 0.000 0.827 116 D CB -0.603 40.198 40.800 0.002 0.000 0.966 116 D HN 0.232 nan 8.370 nan 0.000 0.456 117 D N -0.025 120.399 120.400 0.040 0.000 2.117 117 D HA -0.177 4.462 4.640 -0.002 0.000 0.197 117 D C 1.997 178.339 176.300 0.070 0.000 0.987 117 D CA 0.793 54.821 54.000 0.046 0.000 0.829 117 D CB -0.612 40.213 40.800 0.042 0.000 0.961 117 D HN 0.323 nan 8.370 nan 0.000 0.460 118 Y N 1.753 122.044 120.300 -0.014 0.000 2.114 118 Y HA -0.227 4.322 4.550 -0.002 0.000 0.284 118 Y C 2.369 178.295 175.900 0.044 0.000 1.143 118 Y CA 1.213 59.321 58.100 0.013 0.000 1.135 118 Y CB -0.267 38.185 38.460 -0.012 0.000 0.980 118 Y HN -0.237 nan 8.280 nan 0.000 0.499 119 V N 0.871 120.913 119.914 0.214 0.000 2.490 119 V HA -0.299 3.820 4.120 -0.002 0.000 0.250 119 V C 2.357 178.482 176.094 0.052 0.000 1.061 119 V CA 2.184 64.571 62.300 0.145 0.000 1.064 119 V CB -0.642 31.264 31.823 0.138 0.000 0.670 119 V HN 0.345 nan 8.190 nan 0.000 0.461 120 K N 0.388 120.806 120.400 0.029 0.000 2.057 120 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 120 K C 2.160 178.748 176.600 -0.020 0.000 1.050 120 K CA 1.506 57.799 56.287 0.009 0.000 0.935 120 K CB -0.268 32.238 32.500 0.009 0.000 0.715 120 K HN 0.441 nan 8.250 nan 0.000 0.439 121 A N 1.176 123.957 122.820 -0.065 0.000 2.067 121 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 121 A C 1.914 179.417 177.584 -0.135 0.000 1.158 121 A CA 0.740 52.713 52.037 -0.108 0.000 0.661 121 A CB -0.429 18.478 19.000 -0.155 0.000 0.801 121 A HN 0.356 nan 8.150 nan 0.000 0.452 122 L N 0.667 121.801 121.223 -0.148 0.000 1.997 122 L HA -0.126 4.213 4.340 -0.002 0.000 0.216 122 L C -0.682 176.182 176.870 -0.011 0.000 1.074 122 L CA 2.736 57.507 54.840 -0.114 0.000 0.763 122 L CB -1.346 40.718 42.059 0.007 0.000 0.890 122 L HN 0.176 nan 8.230 nan 0.000 0.434 123 P HA -0.108 nan 4.420 nan 0.000 0.216 123 P C 1.613 179.017 177.300 0.173 0.000 1.150 123 P CA 1.808 65.072 63.100 0.274 0.000 0.837 123 P CB -0.414 31.428 31.700 0.237 0.000 0.786 124 G N -0.258 108.576 108.800 0.056 0.000 2.422 124 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.218 124 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.218 124 G C 1.540 176.394 174.900 -0.077 0.000 1.146 124 G CA 0.563 45.660 45.100 -0.004 0.000 0.769 124 G HN 0.225 nan 8.290 nan 0.000 0.547 125 Q N -0.025 119.717 119.800 -0.096 0.000 2.172 125 Q HA 0.107 4.446 4.340 -0.002 0.000 0.200 125 Q C 2.699 178.621 176.000 -0.131 0.000 0.964 125 Q CA 0.622 56.353 55.803 -0.120 0.000 0.855 125 Q CB -0.241 28.425 28.738 -0.120 0.000 0.918 125 Q HN 0.508 nan 8.270 nan 0.000 0.444 126 L N 0.229 121.343 121.223 -0.180 0.000 2.162 126 L HA -0.067 4.272 4.340 -0.002 0.000 0.205 126 L C 2.485 179.042 176.870 -0.523 0.000 1.086 126 L CA 0.662 55.316 54.840 -0.310 0.000 0.778 126 L CB -0.344 41.346 42.059 -0.614 0.000 0.928 126 L HN 0.118 nan 8.230 nan 0.000 0.446 127 K N 0.734 120.851 120.400 -0.471 0.000 2.089 127 K HA -0.201 4.118 4.320 -0.002 0.000 0.210 127 K C -0.596 175.844 176.600 -0.268 0.000 1.048 127 K CA 1.724 57.854 56.287 -0.261 0.000 0.926 127 K CB -0.800 31.723 32.500 0.039 0.000 0.714 127 K HN 0.143 nan 8.250 nan 0.000 0.448 128 P HA -0.149 nan 4.420 nan 0.000 0.216 128 P C 0.615 177.635 177.300 -0.467 0.000 1.150 128 P CA 1.301 64.120 63.100 -0.469 0.000 0.843 128 P CB -0.017 31.273 31.700 -0.683 0.000 0.787 129 F N -0.566 119.246 119.950 -0.231 0.000 2.259 129 F HA -0.045 4.481 4.527 -0.002 0.000 0.298 129 F C 2.416 178.060 175.800 -0.261 0.000 1.088 129 F CA 0.922 58.770 58.000 -0.253 0.000 1.358 129 F CB -1.146 37.679 39.000 -0.292 0.000 1.040 129 F HN -0.044 nan 8.300 nan 0.000 0.505 130 E N 0.363 120.494 120.200 -0.116 0.000 2.072 130 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 130 E C 2.057 178.629 176.600 -0.046 0.000 0.985 130 E CA 1.965 58.322 56.400 -0.072 0.000 0.801 130 E CB -0.418 29.293 29.700 0.017 0.000 0.750 130 E HN 0.209 nan 8.360 nan 0.000 0.452 131 T N 1.259 115.773 114.554 -0.067 0.000 2.635 131 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 131 T C 1.833 176.493 174.700 -0.067 0.000 1.040 131 T CA 1.672 63.736 62.100 -0.061 0.000 1.156 131 T CB -0.416 68.402 68.868 -0.082 0.000 0.863 131 T HN 0.128 nan 8.240 nan 0.000 0.430 132 L N 0.402 121.573 121.223 -0.087 0.000 1.990 132 L HA -0.133 4.205 4.340 -0.002 0.000 0.213 132 L C 2.616 179.447 176.870 -0.065 0.000 1.072 132 L CA 1.342 56.140 54.840 -0.070 0.000 0.755 132 L CB -0.750 41.272 42.059 -0.061 0.000 0.889 132 L HN 0.245 nan 8.230 nan 0.000 0.432 133 L N -0.253 120.917 121.223 -0.089 0.000 2.043 133 L HA -0.253 4.086 4.340 -0.002 0.000 0.212 133 L C 2.914 179.754 176.870 -0.049 0.000 1.075 133 L CA 1.800 56.584 54.840 -0.092 0.000 0.752 133 L CB -0.636 41.341 42.059 -0.138 0.000 0.891 133 L HN 0.474 nan 8.230 nan 0.000 0.432 134 S N -0.888 114.790 115.700 -0.036 0.000 2.399 134 S HA -0.258 4.211 4.470 -0.002 0.000 0.231 134 S C 1.694 176.282 174.600 -0.019 0.000 1.022 134 S CA 1.069 59.257 58.200 -0.020 0.000 0.983 134 S CB -0.355 62.840 63.200 -0.010 0.000 0.803 134 S HN 0.533 nan 8.310 nan 0.000 0.480 135 Q N 0.878 120.663 119.800 -0.024 0.000 2.360 135 Q HA 0.277 4.616 4.340 -0.002 0.000 0.202 135 Q C -0.139 175.852 176.000 -0.014 0.000 0.915 135 Q CA -0.036 55.755 55.803 -0.019 0.000 0.943 135 Q CB 0.021 28.745 28.738 -0.023 0.000 1.064 135 Q HN 0.502 nan 8.270 nan 0.000 0.511 136 N N 0.856 119.547 118.700 -0.015 0.000 2.626 136 N HA 0.076 4.815 4.740 -0.002 0.000 0.242 136 N C -1.163 174.345 175.510 -0.004 0.000 1.005 136 N CA -0.196 52.852 53.050 -0.004 0.000 0.905 136 N CB 0.459 38.947 38.487 0.002 0.000 1.128 136 N HN -0.049 nan 8.380 nan 0.000 0.512 137 Q N 2.300 122.099 119.800 -0.001 0.000 2.416 137 Q HA -0.206 4.133 4.340 -0.002 0.000 0.319 137 Q C 0.784 176.777 176.000 -0.012 0.000 1.318 137 Q CA 1.028 56.829 55.803 -0.004 0.000 0.915 137 Q CB -1.597 27.140 28.738 -0.001 0.000 1.184 137 Q HN 0.981 nan 8.270 nan 0.000 0.444 138 G N -1.547 107.246 108.800 -0.012 0.000 2.258 138 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.274 138 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.274 138 G C 0.787 175.677 174.900 -0.016 0.000 1.021 138 G CA 0.776 45.869 45.100 -0.012 0.000 0.798 138 G HN 1.663 nan 8.290 nan 0.000 0.507 139 G N -1.119 107.669 108.800 -0.021 0.000 2.153 139 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.252 139 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.252 139 G C 0.991 175.877 174.900 -0.024 0.000 0.994 139 G CA 1.318 46.403 45.100 -0.025 0.000 0.698 139 G HN 0.839 nan 8.290 nan 0.000 0.521 140 K N -0.237 120.137 120.400 -0.043 0.000 2.418 140 K HA 0.083 4.402 4.320 -0.002 0.000 0.195 140 K C 2.184 178.690 176.600 -0.157 0.000 1.035 140 K CA 1.457 57.700 56.287 -0.072 0.000 1.003 140 K CB 0.174 32.641 32.500 -0.055 0.000 0.793 140 K HN 0.684 nan 8.250 nan 0.000 0.494 141 T N -2.147 112.293 114.554 -0.190 0.000 2.995 141 T HA 0.282 4.631 4.350 -0.002 0.000 0.170 141 T C 0.248 174.533 174.700 -0.691 0.000 0.844 141 T CA -0.380 61.460 62.100 -0.434 0.000 1.137 141 T CB 0.037 68.820 68.868 -0.141 0.000 2.193 141 T HN -0.132 nan 8.240 nan 0.000 0.384 142 F N -0.836 119.155 119.950 0.068 0.000 2.679 142 F HA 0.668 5.194 4.527 -0.002 0.000 0.341 142 F C 1.067 176.914 175.800 0.079 0.000 1.095 142 F CA -1.449 56.619 58.000 0.114 0.000 1.004 142 F CB 1.007 40.014 39.000 0.011 0.000 1.388 142 F HN 0.175 nan 8.300 nan 0.000 0.505 143 I N 0.525 121.263 120.570 0.280 0.000 2.394 143 I HA 0.013 4.182 4.170 -0.002 0.000 0.251 143 I C 0.008 176.138 176.117 0.021 0.000 1.136 143 I CA 1.358 62.673 61.300 0.025 0.000 1.425 143 I CB 0.023 37.987 38.000 -0.061 0.000 1.079 143 I HN 0.093 nan 8.210 nan 0.000 0.425 144 V N 0.817 120.762 119.914 0.050 0.000 2.623 144 V HA 0.706 4.825 4.120 -0.002 0.000 0.304 144 V C 0.373 176.501 176.094 0.058 0.000 1.054 144 V CA -0.370 61.944 62.300 0.024 0.000 0.882 144 V CB 0.574 32.382 31.823 -0.025 0.000 1.002 144 V HN 0.589 nan 8.190 nan 0.000 0.424 145 G N 4.847 113.684 108.800 0.061 0.000 2.601 145 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.261 145 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.261 145 G C 0.054 175.039 174.900 0.141 0.000 1.289 145 G CA 0.502 45.646 45.100 0.072 0.000 0.920 145 G HN 1.200 nan 8.290 nan 0.000 0.571 146 D N -0.055 120.426 120.400 0.135 0.000 2.501 146 D HA 0.317 4.956 4.640 -0.002 0.000 0.226 146 D C 0.611 177.056 176.300 0.242 0.000 1.198 146 D CA 0.302 54.435 54.000 0.222 0.000 0.830 146 D CB 0.287 41.165 40.800 0.131 0.000 1.014 146 D HN 0.685 nan 8.370 nan 0.000 0.496 147 Q N -0.071 119.750 119.800 0.036 0.000 2.416 147 Q HA 0.398 4.737 4.340 -0.002 0.000 0.281 147 Q C -0.816 174.670 176.000 -0.856 0.000 1.067 147 Q CA -1.061 54.543 55.803 -0.330 0.000 0.809 147 Q CB 3.003 31.644 28.738 -0.161 0.000 1.418 147 Q HN 0.192 nan 8.270 nan 0.000 0.411 148 I N 1.689 121.433 120.570 -1.377 0.000 2.813 148 I HA 0.045 4.214 4.170 -0.002 0.000 0.287 148 I C -0.139 175.679 176.117 -0.499 0.000 1.196 148 I CA 0.766 61.337 61.300 -1.215 0.000 1.421 148 I CB 0.537 37.989 38.000 -0.913 0.000 1.365 148 I HN 0.739 nan 8.210 nan 0.000 0.591 149 S N 5.156 120.631 115.700 -0.375 0.000 2.667 149 S HA 0.364 4.833 4.470 -0.002 0.000 0.292 149 S C 0.600 175.111 174.600 -0.148 0.000 1.126 149 S CA -0.616 57.446 58.200 -0.231 0.000 0.881 149 S CB 1.110 64.120 63.200 -0.318 0.000 1.132 149 S HN 0.648 nan 8.310 nan 0.000 0.492 150 F N 0.195 120.091 119.950 -0.089 0.000 2.202 150 F HA 0.171 4.697 4.527 -0.002 0.000 0.301 150 F C 2.220 177.999 175.800 -0.034 0.000 1.082 150 F CA 0.850 58.842 58.000 -0.014 0.000 1.313 150 F CB -1.094 37.798 39.000 -0.180 0.000 1.024 150 F HN 0.638 nan 8.300 nan 0.000 0.495 151 A N 0.705 123.084 122.820 -0.736 0.000 1.972 151 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 151 A C 2.010 179.473 177.584 -0.201 0.000 1.169 151 A CA 1.740 53.502 52.037 -0.459 0.000 0.635 151 A CB -0.954 17.709 19.000 -0.562 0.000 0.810 151 A HN 0.477 nan 8.150 nan 0.000 0.446 152 D N -0.969 119.310 120.400 -0.202 0.000 2.097 152 D HA -0.175 4.464 4.640 -0.002 0.000 0.195 152 D C 1.684 177.888 176.300 -0.159 0.000 0.989 152 D CA 1.591 55.514 54.000 -0.128 0.000 0.827 152 D CB -0.341 40.306 40.800 -0.256 0.000 0.966 152 D HN 0.614 nan 8.370 nan 0.000 0.456 153 Y N 1.004 121.278 120.300 -0.044 0.000 2.181 153 Y HA -0.151 4.398 4.550 -0.002 0.000 0.288 153 Y C 2.307 178.187 175.900 -0.034 0.000 1.146 153 Y CA 0.952 59.026 58.100 -0.044 0.000 1.164 153 Y CB -0.595 37.824 38.460 -0.068 0.000 0.982 153 Y HN -0.046 nan 8.280 nan 0.000 0.515 154 N N 0.409 119.173 118.700 0.107 0.000 2.106 154 N HA -0.148 4.590 4.740 -0.002 0.000 0.188 154 N C 1.803 177.291 175.510 -0.037 0.000 1.029 154 N CA 0.926 53.998 53.050 0.037 0.000 0.848 154 N CB -0.501 38.010 38.487 0.040 0.000 1.007 154 N HN 0.272 nan 8.380 nan 0.000 0.423 155 L N 0.471 121.641 121.223 -0.088 0.000 1.989 155 L HA -0.066 4.273 4.340 -0.002 0.000 0.211 155 L C 2.165 178.999 176.870 -0.061 0.000 1.071 155 L CA 1.388 56.119 54.840 -0.181 0.000 0.749 155 L CB -1.176 40.743 42.059 -0.233 0.000 0.890 155 L HN 0.281 nan 8.230 nan 0.000 0.431 156 L N -0.023 121.224 121.223 0.040 0.000 1.997 156 L HA -0.301 4.038 4.340 -0.002 0.000 0.216 156 L C 2.226 179.118 176.870 0.037 0.000 1.074 156 L CA 2.484 57.350 54.840 0.044 0.000 0.763 156 L CB -1.020 41.029 42.059 -0.016 0.000 0.890 156 L HN 0.575 nan 8.230 nan 0.000 0.434 157 D N -1.155 119.272 120.400 0.047 0.000 2.104 157 D HA -0.265 4.374 4.640 -0.002 0.000 0.194 157 D C 2.209 178.517 176.300 0.013 0.000 0.994 157 D CA 1.702 55.737 54.000 0.059 0.000 0.830 157 D CB -0.247 40.596 40.800 0.071 0.000 0.959 157 D HN 0.338 nan 8.370 nan 0.000 0.452 158 L N 0.054 121.261 121.223 -0.027 0.000 2.013 158 L HA -0.164 4.175 4.340 -0.002 0.000 0.212 158 L C 2.230 179.142 176.870 0.071 0.000 1.073 158 L CA 1.556 56.382 54.840 -0.024 0.000 0.753 158 L CB -0.399 41.590 42.059 -0.117 0.000 0.890 158 L HN 0.210 nan 8.230 nan 0.000 0.432 159 L N -1.354 119.869 121.223 0.000 0.000 2.017 159 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 159 L C 2.546 179.474 176.870 0.096 0.000 1.073 159 L CA 1.400 56.264 54.840 0.040 0.000 0.745 159 L CB -0.701 41.371 42.059 0.021 0.000 0.894 159 L HN 0.301 nan 8.230 nan 0.000 0.432 160 L N 0.300 121.568 121.223 0.075 0.000 2.013 160 L HA -0.267 4.072 4.340 -0.002 0.000 0.212 160 L C 2.600 179.517 176.870 0.079 0.000 1.073 160 L CA 1.802 56.694 54.840 0.086 0.000 0.753 160 L CB -0.642 41.476 42.059 0.100 0.000 0.890 160 L HN 0.387 nan 8.230 nan 0.000 0.432 161 I N -3.542 117.044 120.570 0.027 0.000 2.439 161 I HA -0.222 3.947 4.170 -0.002 0.000 0.251 161 I C 2.183 178.269 176.117 -0.053 0.000 1.139 161 I CA 1.418 62.681 61.300 -0.062 0.000 1.438 161 I CB -0.644 37.179 38.000 -0.295 0.000 1.085 161 I HN 0.186 nan 8.210 nan 0.000 0.427 162 H N 0.825 119.908 119.070 0.022 0.000 2.462 162 H HA -0.058 4.496 4.556 -0.002 0.000 0.292 162 H C 2.056 177.464 175.328 0.134 0.000 1.049 162 H CA 1.526 57.652 56.048 0.130 0.000 1.334 162 H CB 0.101 29.936 29.762 0.121 0.000 1.404 162 H HN 0.416 nan 8.280 nan 0.000 0.544 163 E N 0.064 120.382 120.200 0.195 0.000 2.150 163 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 163 E C 1.942 178.617 176.600 0.124 0.000 0.985 163 E CA 0.646 57.135 56.400 0.149 0.000 0.814 163 E CB 0.038 29.811 29.700 0.120 0.000 0.752 163 E HN 0.207 nan 8.360 nan 0.000 0.466 164 V N 0.418 120.399 119.914 0.112 0.000 2.453 164 V HA -0.170 3.949 4.120 -0.002 0.000 0.247 164 V C 2.214 178.380 176.094 0.120 0.000 1.048 164 V CA 1.349 63.710 62.300 0.102 0.000 1.049 164 V CB -0.375 31.501 31.823 0.089 0.000 0.672 164 V HN 0.306 nan 8.190 nan 0.000 0.457 165 L N 0.378 121.687 121.223 0.143 0.000 2.093 165 L HA 0.170 4.509 4.340 -0.002 0.000 0.208 165 L C 1.179 178.140 176.870 0.151 0.000 1.085 165 L CA 2.017 56.952 54.840 0.158 0.000 0.755 165 L CB -0.271 41.885 42.059 0.162 0.000 0.904 165 L HN 0.256 nan 8.230 nan 0.000 0.435 166 A N -0.672 122.249 122.820 0.168 0.000 3.007 166 A HA 0.570 4.889 4.320 -0.002 0.000 0.314 166 A C -2.574 175.093 177.584 0.139 0.000 1.153 166 A CA -1.041 51.090 52.037 0.156 0.000 0.780 166 A CB -0.182 18.936 19.000 0.197 0.000 1.258 166 A HN 0.033 nan 8.150 nan 0.000 0.460 167 P HA 0.223 nan 4.420 nan 0.000 0.261 167 P C 1.286 178.639 177.300 0.088 0.000 1.173 167 P CA 2.437 65.593 63.100 0.093 0.000 0.760 167 P CB 0.690 32.434 31.700 0.074 0.000 0.783 168 G N 2.455 111.307 108.800 0.086 0.000 2.199 168 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.254 168 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.254 168 G C 1.239 176.196 174.900 0.096 0.000 0.982 168 G CA 0.229 45.375 45.100 0.077 0.000 0.632 168 G HN 0.696 nan 8.290 nan 0.000 0.529 169 C N -0.018 119.361 119.300 0.132 0.000 2.401 169 C HA 0.261 4.720 4.460 -0.002 0.000 0.286 169 C C 2.469 177.603 174.990 0.240 0.000 1.332 169 C CA 1.249 60.373 59.018 0.177 0.000 1.795 169 C CB -1.321 26.545 27.740 0.210 0.000 1.922 169 C HN 0.481 nan 8.230 nan 0.000 0.520 170 L N 0.690 122.036 121.223 0.206 0.000 2.592 170 L HA 0.083 4.422 4.340 -0.002 0.000 0.227 170 L C 1.949 178.918 176.870 0.163 0.000 1.127 170 L CA 0.502 55.494 54.840 0.254 0.000 0.884 170 L CB -0.652 41.518 42.059 0.185 0.000 1.065 170 L HN 0.235 nan 8.230 nan 0.000 0.457 171 D N 1.406 121.853 120.400 0.079 0.000 2.218 171 D HA -0.145 4.494 4.640 -0.002 0.000 0.204 171 D C 2.091 178.343 176.300 -0.081 0.000 0.976 171 D CA 1.361 55.367 54.000 0.009 0.000 0.853 171 D CB 0.285 41.086 40.800 0.002 0.000 0.939 171 D HN 0.316 nan 8.370 nan 0.000 0.481 172 A N -0.469 122.226 122.820 -0.208 0.000 2.206 172 A HA 0.017 4.336 4.320 -0.002 0.000 0.211 172 A C 0.165 177.290 177.584 -0.765 0.000 1.158 172 A CA 0.241 51.953 52.037 -0.542 0.000 0.761 172 A CB -0.188 18.337 19.000 -0.792 0.000 0.801 172 A HN 0.059 nan 8.150 nan 0.000 0.473 173 F N -1.125 118.830 119.950 0.009 0.000 2.686 173 F HA 0.360 4.885 4.527 -0.002 0.000 0.365 173 F C -2.196 173.608 175.800 0.007 0.000 1.196 173 F CA -2.314 55.689 58.000 0.005 0.000 1.198 173 F CB 1.533 40.538 39.000 0.009 0.000 1.454 173 F HN -0.034 nan 8.300 nan 0.000 0.539 174 P HA -0.103 nan 4.420 nan 0.000 0.218 174 P C 1.789 179.139 177.300 0.083 0.000 1.149 174 P CA 1.325 64.469 63.100 0.074 0.000 0.817 174 P CB 0.473 32.194 31.700 0.035 0.000 0.785 175 L N -1.668 119.608 121.223 0.088 0.000 2.072 175 L HA -0.087 4.252 4.340 -0.002 0.000 0.205 175 L C 2.451 179.361 176.870 0.066 0.000 1.079 175 L CA 1.094 55.968 54.840 0.055 0.000 0.752 175 L CB -0.896 41.177 42.059 0.022 0.000 0.906 175 L HN -0.044 nan 8.230 nan 0.000 0.436 176 L N -0.767 120.498 121.223 0.070 0.000 2.046 176 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 176 L C 2.770 179.726 176.870 0.144 0.000 1.077 176 L CA 1.034 55.912 54.840 0.063 0.000 0.747 176 L CB -0.470 41.596 42.059 0.011 0.000 0.896 176 L HN 0.212 nan 8.230 nan 0.000 0.432 177 S N 0.297 116.078 115.700 0.135 0.000 2.359 177 S HA -0.266 4.203 4.470 -0.002 0.000 0.222 177 S C 2.198 176.853 174.600 0.092 0.000 1.038 177 S CA 1.462 59.727 58.200 0.109 0.000 1.051 177 S CB -0.530 62.723 63.200 0.089 0.000 0.944 177 S HN 0.518 nan 8.310 nan 0.000 0.433 178 A N 0.458 123.328 122.820 0.083 0.000 1.933 178 A HA -0.129 4.189 4.320 -0.002 0.000 0.218 178 A C 1.978 179.599 177.584 0.062 0.000 1.175 178 A CA 1.697 53.768 52.037 0.055 0.000 0.628 178 A CB -0.953 18.071 19.000 0.040 0.000 0.814 178 A HN 0.610 nan 8.150 nan 0.000 0.444 179 Y N 0.500 120.773 120.300 -0.045 0.000 2.145 179 Y HA -0.178 4.371 4.550 -0.002 0.000 0.286 179 Y C 2.300 178.165 175.900 -0.059 0.000 1.145 179 Y CA 2.021 60.077 58.100 -0.073 0.000 1.148 179 Y CB -0.330 38.089 38.460 -0.069 0.000 0.981 179 Y HN 0.059 nan 8.280 nan 0.000 0.507 180 V N 0.240 120.198 119.914 0.074 0.000 2.343 180 V HA -0.287 3.832 4.120 -0.002 0.000 0.247 180 V C 2.547 178.605 176.094 -0.061 0.000 1.051 180 V CA 2.013 64.304 62.300 -0.014 0.000 1.036 180 V CB -1.507 30.355 31.823 0.066 0.000 0.654 180 V HN 0.654 nan 8.190 nan 0.000 0.451 181 G N -0.745 108.037 108.800 -0.030 0.000 2.394 181 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.214 181 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.214 181 G C 1.693 176.552 174.900 -0.067 0.000 1.176 181 G CA 0.788 45.868 45.100 -0.034 0.000 0.786 181 G HN 0.412 nan 8.290 nan 0.000 0.533 182 R N -0.551 119.891 120.500 -0.096 0.000 2.080 182 R HA -0.047 4.292 4.340 -0.002 0.000 0.236 182 R C 2.493 178.698 176.300 -0.158 0.000 1.137 182 R CA 1.349 57.372 56.100 -0.128 0.000 0.943 182 R CB -0.378 29.826 30.300 -0.160 0.000 0.846 182 R HN 0.303 nan 8.270 nan 0.000 0.431 183 L N 0.264 121.337 121.223 -0.250 0.000 2.056 183 L HA -0.077 4.261 4.340 -0.002 0.000 0.207 183 L C 2.401 179.201 176.870 -0.116 0.000 1.078 183 L CA 1.582 56.285 54.840 -0.228 0.000 0.749 183 L CB -0.556 41.251 42.059 -0.419 0.000 0.901 183 L HN 0.109 nan 8.230 nan 0.000 0.433 184 S N -0.558 115.080 115.700 -0.104 0.000 2.419 184 S HA -0.193 4.276 4.470 -0.002 0.000 0.235 184 S C 2.010 176.590 174.600 -0.033 0.000 1.019 184 S CA 1.096 59.264 58.200 -0.054 0.000 0.982 184 S CB -0.369 62.803 63.200 -0.047 0.000 0.789 184 S HN 0.505 nan 8.310 nan 0.000 0.490 185 A N 1.024 123.821 122.820 -0.038 0.000 2.169 185 A HA 0.132 4.451 4.320 -0.002 0.000 0.212 185 A C 0.930 178.510 177.584 -0.005 0.000 1.153 185 A CA -0.015 52.009 52.037 -0.021 0.000 0.756 185 A CB -0.127 18.857 19.000 -0.027 0.000 0.813 185 A HN 0.366 nan 8.150 nan 0.000 0.471 186 R N 0.552 121.052 120.500 -0.000 0.000 2.486 186 R HA 0.079 4.418 4.340 -0.002 0.000 0.303 186 R C -1.800 174.523 176.300 0.039 0.000 0.958 186 R CA -0.918 55.199 56.100 0.027 0.000 1.077 186 R CB 0.079 30.408 30.300 0.047 0.000 0.921 186 R HN 0.193 nan 8.270 nan 0.000 0.406 187 P HA -0.248 nan 4.420 nan 0.000 0.215 187 P C 0.474 177.807 177.300 0.055 0.000 1.163 187 P CA 1.497 64.620 63.100 0.039 0.000 0.894 187 P CB 0.219 31.940 31.700 0.035 0.000 0.791 188 K N -1.248 119.191 120.400 0.064 0.000 2.097 188 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 188 K C 1.986 178.657 176.600 0.118 0.000 1.049 188 K CA 1.024 57.361 56.287 0.083 0.000 0.933 188 K CB -0.792 31.749 32.500 0.069 0.000 0.717 188 K HN 0.051 nan 8.250 nan 0.000 0.442 189 L N 1.799 123.087 121.223 0.108 0.000 2.072 189 L HA -0.107 4.232 4.340 -0.002 0.000 0.205 189 L C 2.192 179.128 176.870 0.110 0.000 1.079 189 L CA 1.742 56.664 54.840 0.137 0.000 0.752 189 L CB -0.404 41.729 42.059 0.124 0.000 0.906 189 L HN 0.008 nan 8.230 nan 0.000 0.436 190 K N -0.422 120.013 120.400 0.059 0.000 2.009 190 K HA -0.191 4.128 4.320 -0.002 0.000 0.210 190 K C 1.998 178.612 176.600 0.024 0.000 1.049 190 K CA 1.574 57.873 56.287 0.020 0.000 0.929 190 K CB -0.311 32.196 32.500 0.013 0.000 0.714 190 K HN 0.393 nan 8.250 nan 0.000 0.440 191 A N 0.831 123.686 122.820 0.059 0.000 1.908 191 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 191 A C 2.042 179.681 177.584 0.092 0.000 1.181 191 A CA 1.638 53.715 52.037 0.066 0.000 0.627 191 A CB -0.908 18.140 19.000 0.080 0.000 0.818 191 A HN 0.582 nan 8.150 nan 0.000 0.445 192 F N 0.535 120.482 119.950 -0.005 0.000 2.134 192 F HA -0.096 4.429 4.527 -0.002 0.000 0.299 192 F C 1.825 177.583 175.800 -0.070 0.000 1.097 192 F CA 1.649 59.654 58.000 0.009 0.000 1.264 192 F CB -0.318 38.712 39.000 0.050 0.000 1.001 192 F HN 0.129 nan 8.300 nan 0.000 0.479 193 L N -0.056 120.964 121.223 -0.338 0.000 2.191 193 L HA -0.147 4.192 4.340 -0.002 0.000 0.212 193 L C 2.542 179.223 176.870 -0.316 0.000 1.103 193 L CA 1.029 55.472 54.840 -0.661 0.000 0.769 193 L CB -0.968 40.810 42.059 -0.469 0.000 0.908 193 L HN 0.284 nan 8.230 nan 0.000 0.438 194 A N -0.661 122.067 122.820 -0.152 0.000 2.178 194 A HA 0.042 4.361 4.320 -0.002 0.000 0.211 194 A C 1.351 178.911 177.584 -0.040 0.000 1.157 194 A CA 0.405 52.408 52.037 -0.057 0.000 0.780 194 A CB -0.224 18.760 19.000 -0.027 0.000 0.828 194 A HN 0.408 nan 8.150 nan 0.000 0.476 195 S N -0.328 115.325 115.700 -0.079 0.000 2.592 195 S HA 0.344 4.813 4.470 -0.002 0.000 0.271 195 S C -1.694 172.888 174.600 -0.031 0.000 1.326 195 S CA -0.924 57.250 58.200 -0.044 0.000 1.024 195 S CB 0.881 64.062 63.200 -0.030 0.000 0.921 195 S HN 0.047 nan 8.310 nan 0.000 0.527 196 P HA -0.207 nan 4.420 nan 0.000 0.216 196 P C 1.499 178.796 177.300 -0.005 0.000 1.150 196 P CA 1.765 64.862 63.100 -0.005 0.000 0.843 196 P CB -0.104 31.596 31.700 -0.001 0.000 0.787 197 E N -1.593 118.609 120.200 0.004 0.000 2.153 197 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 197 E C 1.909 178.528 176.600 0.032 0.000 0.988 197 E CA 0.947 57.372 56.400 0.042 0.000 0.811 197 E CB -0.930 28.833 29.700 0.104 0.000 0.746 197 E HN 0.271 nan 8.360 nan 0.000 0.466 198 Y N 1.125 121.269 120.300 -0.260 0.000 2.177 198 Y HA -0.049 4.500 4.550 -0.002 0.000 0.291 198 Y C 2.310 178.121 175.900 -0.148 0.000 1.117 198 Y CA 1.315 59.231 58.100 -0.307 0.000 1.114 198 Y CB -0.200 37.829 38.460 -0.719 0.000 1.017 198 Y HN -0.114 nan 8.280 nan 0.000 0.505 199 V N 1.394 121.333 119.914 0.042 0.000 2.332 199 V HA -0.334 3.784 4.120 -0.002 0.000 0.248 199 V C 1.452 177.503 176.094 -0.071 0.000 1.055 199 V CA 2.225 64.529 62.300 0.008 0.000 1.038 199 V CB -0.730 31.124 31.823 0.052 0.000 0.651 199 V HN 0.472 nan 8.190 nan 0.000 0.450 200 N N -0.034 118.633 118.700 -0.054 0.000 2.521 200 N HA 0.114 4.853 4.740 -0.002 0.000 0.188 200 N C 0.246 175.720 175.510 -0.060 0.000 1.146 200 N CA 0.372 53.394 53.050 -0.046 0.000 0.893 200 N CB -0.186 38.287 38.487 -0.023 0.000 0.975 200 N HN 0.412 nan 8.380 nan 0.000 0.451 201 L N 2.202 123.364 121.223 -0.103 0.000 2.307 201 L HA 0.383 4.721 4.340 -0.002 0.000 0.282 201 L C -1.956 174.840 176.870 -0.123 0.000 1.051 201 L CA -1.784 52.998 54.840 -0.097 0.000 0.804 201 L CB 1.250 43.254 42.059 -0.091 0.000 1.197 201 L HN -0.155 nan 8.230 nan 0.000 0.431 202 P HA 0.144 nan 4.420 nan 0.000 0.272 202 P C 0.845 178.104 177.300 -0.068 0.000 1.223 202 P CA -0.280 62.775 63.100 -0.074 0.000 0.784 202 P CB 1.389 33.053 31.700 -0.060 0.000 0.923 203 I N 0.813 121.353 120.570 -0.050 0.000 2.179 203 I HA -0.213 3.956 4.170 -0.002 0.000 0.242 203 I C 0.851 176.991 176.117 0.038 0.000 1.088 203 I CA 1.614 62.909 61.300 -0.009 0.000 1.357 203 I CB -0.474 37.546 38.000 0.033 0.000 1.051 203 I HN 0.440 nan 8.210 nan 0.000 0.409 204 N N -0.608 118.102 118.700 0.016 0.000 2.328 204 N HA 0.340 5.079 4.740 -0.002 0.000 0.299 204 N C 0.695 176.171 175.510 -0.057 0.000 1.179 204 N CA -0.092 52.961 53.050 0.004 0.000 0.793 204 N CB 1.615 40.103 38.487 0.001 0.000 1.366 204 N HN -0.034 nan 8.380 nan 0.000 0.493 205 G N 0.105 108.849 108.800 -0.093 0.000 2.471 205 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.219 205 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.219 205 G C 0.869 175.690 174.900 -0.131 0.000 1.125 205 G CA 0.653 45.666 45.100 -0.146 0.000 0.775 205 G HN 0.722 nan 8.290 nan 0.000 0.548 206 N N -0.377 118.250 118.700 -0.121 0.000 2.270 206 N HA 0.221 4.960 4.740 -0.002 0.000 0.198 206 N C 1.534 176.966 175.510 -0.129 0.000 1.117 206 N CA 0.545 53.522 53.050 -0.121 0.000 0.845 206 N CB -0.010 38.404 38.487 -0.122 0.000 0.980 206 N HN 0.362 nan 8.380 nan 0.000 0.486 207 G N 0.104 108.832 108.800 -0.119 0.000 2.245 207 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.264 207 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.264 207 G C -0.086 174.718 174.900 -0.161 0.000 0.985 207 G CA 0.646 45.675 45.100 -0.118 0.000 0.625 207 G HN 0.531 nan 8.290 nan 0.000 0.536 208 K N 0.760 121.021 120.400 -0.231 0.000 2.219 208 K HA 0.548 4.867 4.320 -0.002 0.000 0.258 208 K C 0.649 177.108 176.600 -0.235 0.000 1.008 208 K CA 0.595 56.653 56.287 -0.382 0.000 0.928 208 K CB 0.554 32.689 32.500 -0.609 0.000 0.983 208 K HN 0.806 nan 8.250 nan 0.000 0.484 209 Q N 0.000 119.681 119.800 -0.198 0.000 2.315 209 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 209 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 209 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481