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 1zgn_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY 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 0.000 177.121 177.300 -0.299 0.000 1.155 2 P CA 0.000 62.940 63.100 -0.266 0.000 0.800 2 P CB 0.000 31.450 31.700 -0.417 0.000 0.726 3 Y N 1.398 121.674 120.300 -0.040 0.000 2.341 3 Y HA 0.660 5.216 4.550 0.010 0.000 0.337 3 Y C 0.171 175.984 175.900 -0.145 0.000 1.014 3 Y CA -0.354 57.654 58.100 -0.153 0.000 1.111 3 Y CB 2.115 40.622 38.460 0.078 0.000 1.194 3 Y HN -0.229 nan 8.280 nan 0.000 0.462 4 T N 3.275 117.677 114.554 -0.254 0.000 2.879 4 T HA 0.475 4.831 4.350 0.009 0.000 0.290 4 T C -0.990 173.592 174.700 -0.196 0.000 0.993 4 T CA -0.638 61.391 62.100 -0.118 0.000 0.975 4 T CB 1.182 69.979 68.868 -0.117 0.000 0.981 4 T HN 0.241 nan 8.240 nan 0.000 0.439 5 V N 4.033 124.006 119.914 0.099 0.000 2.370 5 V HA 0.443 4.569 4.120 0.009 0.000 0.283 5 V C -0.156 176.010 176.094 0.120 0.000 1.023 5 V CA -0.664 61.729 62.300 0.154 0.000 0.857 5 V CB 1.534 33.484 31.823 0.211 0.000 0.985 5 V HN 0.719 nan 8.190 nan 0.000 0.443 6 V N 6.461 126.415 119.914 0.065 0.000 2.357 6 V HA 0.588 4.713 4.120 0.009 0.000 0.284 6 V C -0.727 175.409 176.094 0.070 0.000 1.018 6 V CA -0.446 61.882 62.300 0.047 0.000 0.841 6 V CB 1.053 32.879 31.823 0.004 0.000 0.991 6 V HN 0.775 nan 8.190 nan 0.000 0.437 7 Y N 4.442 124.650 120.300 -0.154 0.000 2.725 7 Y HA 0.636 5.191 4.550 0.008 0.000 0.333 7 Y C -0.899 174.826 175.900 -0.292 0.000 1.242 7 Y CA -2.064 55.864 58.100 -0.286 0.000 1.059 7 Y CB 1.464 39.866 38.460 -0.097 0.000 1.306 7 Y HN 0.461 nan 8.280 nan 0.000 0.454 8 F N 3.804 123.369 119.950 -0.643 0.000 2.403 8 F HA 0.367 4.899 4.527 0.009 0.000 0.320 8 F C -1.630 173.952 175.800 -0.364 0.000 1.176 8 F CA -2.008 55.674 58.000 -0.530 0.000 1.206 8 F CB 0.042 38.632 39.000 -0.683 0.000 1.235 8 F HN 0.172 nan 8.300 nan 0.000 0.565 9 P HA 0.117 nan 4.420 nan 0.000 0.231 9 P C -0.908 176.390 177.300 -0.003 0.000 1.756 9 P CA 0.368 63.479 63.100 0.018 0.000 0.990 9 P CB -0.224 31.492 31.700 0.026 0.000 1.973 10 V N -0.984 118.928 119.914 -0.003 0.000 3.206 10 V HA 0.468 4.594 4.120 0.009 0.000 0.305 10 V C 1.170 177.374 176.094 0.184 0.000 1.257 10 V CA -1.149 61.173 62.300 0.036 0.000 1.057 10 V CB 2.316 34.140 31.823 0.002 0.000 1.075 10 V HN -0.036 nan 8.190 nan 0.000 0.443 11 R N 1.057 121.646 120.500 0.149 0.000 2.051 11 R HA 0.330 4.676 4.340 0.009 0.000 0.225 11 R C 1.802 178.296 176.300 0.323 0.000 1.155 11 R CA 1.260 57.475 56.100 0.192 0.000 0.945 11 R CB -0.896 29.428 30.300 0.040 0.000 0.840 11 R HN 1.416 nan 8.270 nan 0.000 0.432 12 G N 1.496 110.465 108.800 0.282 0.000 2.698 12 G HA2 -0.422 3.544 3.960 0.009 0.000 0.346 12 G HA3 -0.422 3.544 3.960 0.009 0.000 0.346 12 G C 0.650 175.691 174.900 0.235 0.000 1.287 12 G CA 1.084 46.381 45.100 0.329 0.000 0.990 12 G HN 0.401 nan 8.290 nan 0.000 0.545 13 R N -0.687 119.940 120.500 0.212 0.000 2.323 13 R HA 0.203 4.549 4.340 0.009 0.000 0.198 13 R C 1.781 177.953 176.300 -0.214 0.000 0.988 13 R CA 0.715 56.809 56.100 -0.009 0.000 1.041 13 R CB -0.303 29.990 30.300 -0.012 0.000 0.926 13 R HN 0.388 nan 8.270 nan 0.000 0.476 14 C N -0.976 118.177 119.300 -0.244 0.000 3.038 14 C HA 0.317 4.783 4.460 0.009 0.000 0.279 14 C C 2.366 177.326 174.990 -0.050 0.000 1.276 14 C CA -0.299 58.559 59.018 -0.266 0.000 1.697 14 C CB 0.092 27.608 27.740 -0.373 0.000 2.032 14 C HN 0.532 nan 8.230 nan 0.000 0.636 15 A N 1.482 124.347 122.820 0.075 0.000 1.865 15 A HA -0.024 4.302 4.320 0.009 0.000 0.217 15 A C 2.369 180.023 177.584 0.117 0.000 1.191 15 A CA 2.267 54.422 52.037 0.198 0.000 0.623 15 A CB -0.956 18.187 19.000 0.238 0.000 0.826 15 A HN 0.547 nan 8.150 nan 0.000 0.444 16 A N 0.148 122.990 122.820 0.036 0.000 1.877 16 A HA -0.014 4.312 4.320 0.009 0.000 0.216 16 A C 2.150 179.644 177.584 -0.150 0.000 1.186 16 A CA 1.827 53.867 52.037 0.004 0.000 0.620 16 A CB -0.880 18.132 19.000 0.021 0.000 0.822 16 A HN 1.122 nan 8.150 nan 0.000 0.443 17 L N -1.863 119.214 121.223 -0.244 0.000 2.201 17 L HA 0.001 4.346 4.340 0.009 0.000 0.212 17 L C 2.142 178.662 176.870 -0.583 0.000 1.105 17 L CA 1.998 56.577 54.840 -0.434 0.000 0.775 17 L CB -0.640 41.126 42.059 -0.489 0.000 0.913 17 L HN 0.184 nan 8.230 nan 0.000 0.440 18 R N -0.316 119.906 120.500 -0.464 0.000 2.073 18 R HA 0.056 4.402 4.340 0.009 0.000 0.229 18 R C 2.308 178.153 176.300 -0.759 0.000 1.120 18 R CA 1.882 57.601 56.100 -0.634 0.000 0.967 18 R CB -0.429 29.822 30.300 -0.082 0.000 0.862 18 R HN 0.407 nan 8.270 nan 0.000 0.436 19 M N 0.489 119.831 119.600 -0.429 0.000 2.108 19 M HA -0.192 4.294 4.480 0.009 0.000 0.261 19 M C 2.393 178.339 176.300 -0.590 0.000 1.066 19 M CA 1.544 56.627 55.300 -0.361 0.000 1.107 19 M CB -0.392 32.229 32.600 0.036 0.000 1.356 19 M HN 0.240 nan 8.290 nan 0.000 0.406 20 L N 0.720 121.395 121.223 -0.913 0.000 1.989 20 L HA -0.240 4.106 4.340 0.009 0.000 0.211 20 L C 2.299 178.683 176.870 -0.810 0.000 1.071 20 L CA 1.496 55.461 54.840 -1.459 0.000 0.749 20 L CB -0.251 41.090 42.059 -1.197 0.000 0.890 20 L HN 0.260 nan 8.230 nan 0.000 0.431 21 L N -0.248 120.544 121.223 -0.719 0.000 2.042 21 L HA -0.230 4.115 4.340 0.009 0.000 0.210 21 L C 2.829 179.552 176.870 -0.244 0.000 1.076 21 L CA 1.296 55.817 54.840 -0.532 0.000 0.749 21 L CB -0.793 40.739 42.059 -0.879 0.000 0.893 21 L HN 0.410 nan 8.230 nan 0.000 0.432 22 A N -0.248 122.381 122.820 -0.318 0.000 1.855 22 A HA -0.281 4.044 4.320 0.009 0.000 0.215 22 A C 1.981 179.514 177.584 -0.085 0.000 1.191 22 A CA 2.036 53.995 52.037 -0.130 0.000 0.613 22 A CB -0.708 18.000 19.000 -0.487 0.000 0.829 22 A HN 0.414 nan 8.150 nan 0.000 0.442 23 D N -0.944 119.373 120.400 -0.138 0.000 2.218 23 D HA -0.111 4.535 4.640 0.009 0.000 0.204 23 D C 1.634 177.933 176.300 -0.003 0.000 0.976 23 D CA 0.949 54.946 54.000 -0.005 0.000 0.853 23 D CB 0.026 40.907 40.800 0.135 0.000 0.939 23 D HN 0.330 nan 8.370 nan 0.000 0.481 24 Q N -0.682 119.074 119.800 -0.074 0.000 2.320 24 Q HA 0.220 4.565 4.340 0.009 0.000 0.201 24 Q C 1.200 177.202 176.000 0.005 0.000 0.910 24 Q CA 0.554 56.334 55.803 -0.038 0.000 0.946 24 Q CB 0.579 29.259 28.738 -0.097 0.000 1.062 24 Q HN 0.348 nan 8.270 nan 0.000 0.503 25 G N 1.652 110.466 108.800 0.024 0.000 2.225 25 G HA2 -0.244 3.722 3.960 0.009 0.000 0.267 25 G HA3 -0.244 3.722 3.960 0.009 0.000 0.267 25 G C 0.071 175.025 174.900 0.091 0.000 1.024 25 G CA 0.224 45.358 45.100 0.056 0.000 0.784 25 G HN 0.189 nan 8.290 nan 0.000 0.507 26 Q N 0.101 119.979 119.800 0.131 0.000 2.227 26 Q HA 0.619 4.965 4.340 0.009 0.000 0.245 26 Q C 0.579 176.781 176.000 0.338 0.000 0.926 26 Q CA 0.226 56.164 55.803 0.225 0.000 0.895 26 Q CB 1.734 30.615 28.738 0.239 0.000 1.230 26 Q HN 0.758 nan 8.270 nan 0.000 0.450 27 S N 0.481 116.371 115.700 0.317 0.000 2.509 27 S HA 0.815 5.290 4.470 0.009 0.000 0.297 27 S C -0.907 173.948 174.600 0.424 0.000 1.118 27 S CA -0.720 57.620 58.200 0.233 0.000 1.074 27 S CB 1.019 64.258 63.200 0.066 0.000 1.038 27 S HN 0.648 nan 8.310 nan 0.000 0.498 28 W N 0.969 122.328 121.300 0.097 0.000 3.025 28 W HA 0.800 5.465 4.660 0.009 0.000 0.343 28 W C -1.527 175.028 176.519 0.059 0.000 1.246 28 W CA -0.994 56.419 57.345 0.113 0.000 1.178 28 W CB 0.763 30.314 29.460 0.151 0.000 1.463 28 W HN 0.725 nan 8.180 nan 0.000 0.578 29 K N 1.333 121.840 120.400 0.179 0.000 2.164 29 K HA 0.402 4.727 4.320 0.009 0.000 0.258 29 K C -0.840 175.880 176.600 0.200 0.000 0.951 29 K CA -0.263 56.051 56.287 0.046 0.000 0.844 29 K CB 1.527 34.047 32.500 0.035 0.000 1.099 29 K HN 0.413 nan 8.250 nan 0.000 0.435 30 E N 2.754 123.021 120.200 0.112 0.000 2.113 30 E HA 0.119 4.474 4.350 0.009 0.000 0.273 30 E C -1.057 175.613 176.600 0.116 0.000 0.924 30 E CA -0.314 56.202 56.400 0.194 0.000 0.764 30 E CB 1.571 31.388 29.700 0.194 0.000 1.104 30 E HN 0.592 nan 8.360 nan 0.000 0.406 31 E N 2.977 123.244 120.200 0.112 0.000 2.092 31 E HA 0.266 4.621 4.350 0.009 0.000 0.271 31 E C -0.829 175.815 176.600 0.072 0.000 0.919 31 E CA -0.585 55.858 56.400 0.071 0.000 0.760 31 E CB 1.105 30.834 29.700 0.049 0.000 1.106 31 E HN 0.124 nan 8.360 nan 0.000 0.408 32 V N 4.539 124.493 119.914 0.065 0.000 2.546 32 V HA 0.192 4.318 4.120 0.009 0.000 0.284 32 V C 0.033 176.153 176.094 0.044 0.000 1.050 32 V CA -0.607 61.727 62.300 0.057 0.000 0.981 32 V CB 1.496 33.356 31.823 0.062 0.000 0.990 32 V HN 0.442 nan 8.190 nan 0.000 0.474 33 V N 4.364 124.286 119.914 0.014 0.000 2.357 33 V HA 0.378 4.503 4.120 0.009 0.000 0.284 33 V C 0.486 176.669 176.094 0.148 0.000 1.018 33 V CA -0.499 61.832 62.300 0.051 0.000 0.841 33 V CB 1.870 33.645 31.823 -0.080 0.000 0.991 33 V HN 1.060 nan 8.190 nan 0.000 0.437 34 T N 1.819 116.472 114.554 0.165 0.000 2.904 34 T HA 0.336 4.691 4.350 0.009 0.000 0.290 34 T C 1.294 176.136 174.700 0.237 0.000 1.018 34 T CA -0.508 61.691 62.100 0.165 0.000 1.075 34 T CB 1.596 70.530 68.868 0.111 0.000 0.986 34 T HN 0.191 nan 8.240 nan 0.000 0.523 35 V N 2.063 122.078 119.914 0.169 0.000 2.380 35 V HA -0.180 3.945 4.120 0.009 0.000 0.251 35 V C 2.655 178.868 176.094 0.199 0.000 1.063 35 V CA 2.168 64.565 62.300 0.162 0.000 1.055 35 V CB -1.138 30.709 31.823 0.039 0.000 0.657 35 V HN 0.883 nan 8.190 nan 0.000 0.455 36 E N 0.217 120.500 120.200 0.138 0.000 2.051 36 E HA -0.167 4.188 4.350 0.009 0.000 0.192 36 E C 2.335 179.019 176.600 0.139 0.000 0.991 36 E CA 1.921 58.388 56.400 0.112 0.000 0.799 36 E CB -0.821 28.925 29.700 0.076 0.000 0.748 36 E HN 0.577 nan 8.360 nan 0.000 0.449 37 T N 0.374 115.030 114.554 0.171 0.000 2.684 37 T HA -0.197 4.158 4.350 0.009 0.000 0.267 37 T C 1.334 176.183 174.700 0.248 0.000 1.036 37 T CA 1.199 63.407 62.100 0.180 0.000 1.148 37 T CB -0.463 68.519 68.868 0.189 0.000 0.863 37 T HN 0.382 nan 8.240 nan 0.000 0.436 38 W N 1.841 123.216 121.300 0.125 0.000 2.335 38 W HA -0.179 4.486 4.660 0.009 0.000 0.311 38 W C 2.152 178.731 176.519 0.100 0.000 1.213 38 W CA 1.215 58.656 57.345 0.161 0.000 1.274 38 W CB -0.207 29.441 29.460 0.313 0.000 1.148 38 W HN 0.374 nan 8.180 nan 0.000 0.498 39 Q N -0.153 119.747 119.800 0.167 0.000 2.291 39 Q HA -0.237 4.108 4.340 0.009 0.000 0.206 39 Q C 2.001 177.976 176.000 -0.042 0.000 0.976 39 Q CA 1.151 56.968 55.803 0.023 0.000 0.875 39 Q CB -0.405 28.373 28.738 0.067 0.000 0.927 39 Q HN 0.254 nan 8.270 nan 0.000 0.450 40 E N -0.092 120.098 120.200 -0.017 0.000 2.204 40 E HA -0.181 4.174 4.350 0.009 0.000 0.195 40 E C 1.411 177.956 176.600 -0.091 0.000 0.990 40 E CA 1.350 57.730 56.400 -0.032 0.000 0.821 40 E CB 0.013 29.714 29.700 0.001 0.000 0.750 40 E HN 0.485 nan 8.360 nan 0.000 0.477 41 G N -0.468 108.222 108.800 -0.183 0.000 2.317 41 G HA2 -0.345 3.620 3.960 0.009 0.000 0.227 41 G HA3 -0.345 3.620 3.960 0.009 0.000 0.227 41 G C 1.485 176.253 174.900 -0.220 0.000 1.042 41 G CA 0.831 45.785 45.100 -0.243 0.000 0.623 41 G HN 0.350 nan 8.290 nan 0.000 0.509 42 S N 0.343 115.964 115.700 -0.131 0.000 2.351 42 S HA -0.103 4.373 4.470 0.009 0.000 0.220 42 S C 2.237 176.783 174.600 -0.089 0.000 1.035 42 S CA 1.883 60.031 58.200 -0.086 0.000 1.031 42 S CB -0.356 62.822 63.200 -0.037 0.000 0.928 42 S HN 0.765 nan 8.310 nan 0.000 0.433 43 L N 2.162 123.347 121.223 -0.064 0.000 2.012 43 L HA -0.111 4.235 4.340 0.009 0.000 0.210 43 L C 2.238 179.067 176.870 -0.069 0.000 1.073 43 L CA 1.983 56.835 54.840 0.020 0.000 0.748 43 L CB -0.645 41.528 42.059 0.190 0.000 0.891 43 L HN 0.211 nan 8.230 nan 0.000 0.431 44 K N -0.738 119.371 120.400 -0.485 0.000 2.044 44 K HA -0.234 4.092 4.320 0.009 0.000 0.210 44 K C 1.975 178.438 176.600 -0.227 0.000 1.049 44 K CA 1.658 57.548 56.287 -0.662 0.000 0.927 44 K CB -0.354 31.440 32.500 -1.177 0.000 0.713 44 K HN 0.460 nan 8.250 nan 0.000 0.443 45 A N 0.773 123.472 122.820 -0.202 0.000 1.978 45 A HA -0.168 4.158 4.320 0.009 0.000 0.220 45 A C 2.068 179.605 177.584 -0.078 0.000 1.170 45 A CA 2.226 54.192 52.037 -0.118 0.000 0.636 45 A CB -0.677 18.262 19.000 -0.102 0.000 0.810 45 A HN 0.600 nan 8.150 nan 0.000 0.448 46 S N -1.740 113.932 115.700 -0.048 0.000 2.489 46 S HA 0.009 4.484 4.470 0.009 0.000 0.228 46 S C 0.694 175.287 174.600 -0.012 0.000 0.995 46 S CA 0.308 58.502 58.200 -0.010 0.000 0.934 46 S CB -1.069 62.152 63.200 0.035 0.000 0.771 46 S HN 0.445 nan 8.310 nan 0.000 0.522 47 C N 2.631 121.918 119.300 -0.023 0.000 2.585 47 C HA 0.369 4.834 4.460 0.009 0.000 0.406 47 C C 1.880 176.566 174.990 -0.506 0.000 1.312 47 C CA -0.731 58.172 59.018 -0.192 0.000 1.924 47 C CB 0.047 27.846 27.740 0.099 0.000 2.578 47 C HN 0.629 nan 8.230 nan 0.000 0.580 48 L N 3.544 124.102 121.223 -1.109 0.000 2.010 48 L HA -0.192 4.153 4.340 0.009 0.000 0.219 48 L C 1.319 177.778 176.870 -0.686 0.000 1.077 48 L CA 2.376 56.671 54.840 -0.907 0.000 0.773 48 L CB -0.571 40.775 42.059 -1.188 0.000 0.892 48 L HN 0.792 nan 8.230 nan 0.000 0.436 49 Y N -0.417 119.701 120.300 -0.303 0.000 2.607 49 Y HA 0.484 5.040 4.550 0.010 0.000 0.266 49 Y C 1.602 177.488 175.900 -0.023 0.000 1.178 49 Y CA -0.345 57.691 58.100 -0.105 0.000 1.226 49 Y CB -0.210 38.223 38.460 -0.045 0.000 1.144 49 Y HN 0.255 nan 8.280 nan 0.000 0.528 50 G N 0.547 109.384 108.800 0.061 0.000 2.179 50 G HA2 -0.252 3.713 3.960 0.009 0.000 0.257 50 G HA3 -0.252 3.713 3.960 0.009 0.000 0.257 50 G C -0.001 175.131 174.900 0.386 0.000 1.010 50 G CA 0.398 45.586 45.100 0.147 0.000 0.736 50 G HN 0.426 nan 8.290 nan 0.000 0.513 51 Q N -1.768 118.273 119.800 0.401 0.000 2.693 51 Q HA 0.796 5.141 4.340 0.009 0.000 0.306 51 Q C -0.346 175.856 176.000 0.336 0.000 0.969 51 Q CA -1.041 55.033 55.803 0.453 0.000 0.757 51 Q CB 1.673 30.603 28.738 0.320 0.000 1.494 51 Q HN 0.220 nan 8.270 nan 0.000 0.459 52 L N 1.108 122.411 121.223 0.132 0.000 2.279 52 L HA 0.652 4.997 4.340 0.009 0.000 0.262 52 L C -2.218 174.750 176.870 0.162 0.000 1.019 52 L CA -2.075 52.801 54.840 0.061 0.000 0.823 52 L CB 1.619 43.461 42.059 -0.361 0.000 1.358 52 L HN 0.478 nan 8.230 nan 0.000 0.432 53 P HA 0.130 nan 4.420 nan 0.000 0.274 53 P C -1.538 175.774 177.300 0.019 0.000 1.237 53 P CA -0.409 62.661 63.100 -0.050 0.000 0.793 53 P CB 1.266 32.751 31.700 -0.357 0.000 0.977 54 K N 1.466 121.847 120.400 -0.031 0.000 2.270 54 K HA 0.493 4.818 4.320 0.009 0.000 0.255 54 K C -1.815 174.728 176.600 -0.095 0.000 0.936 54 K CA -0.695 55.467 56.287 -0.208 0.000 0.809 54 K CB 0.989 33.399 32.500 -0.149 0.000 1.131 54 K HN 0.358 nan 8.250 nan 0.000 0.427 55 F N 2.712 122.463 119.950 -0.332 0.000 2.540 55 F HA 0.349 4.881 4.527 0.009 0.000 0.317 55 F C -1.167 174.530 175.800 -0.172 0.000 1.104 55 F CA -0.401 57.476 58.000 -0.206 0.000 0.913 55 F CB 2.098 40.979 39.000 -0.197 0.000 1.170 55 F HN 0.486 nan 8.300 nan 0.000 0.450 56 Q N 4.144 123.527 119.800 -0.694 0.000 2.331 56 Q HA 0.272 4.617 4.340 0.009 0.000 0.267 56 Q C -1.696 173.992 176.000 -0.520 0.000 1.006 56 Q CA -0.849 54.687 55.803 -0.446 0.000 0.818 56 Q CB 2.279 30.853 28.738 -0.273 0.000 1.276 56 Q HN 0.473 nan 8.270 nan 0.000 0.450 57 D N 2.258 122.549 120.400 -0.182 0.000 2.432 57 D HA 0.356 5.002 4.640 0.009 0.000 0.265 57 D C 0.561 176.839 176.300 -0.037 0.000 1.160 57 D CA 0.508 54.522 54.000 0.023 0.000 0.911 57 D CB 0.479 41.495 40.800 0.360 0.000 1.052 57 D HN 0.772 nan 8.370 nan 0.000 0.508 58 G N 4.305 113.043 108.800 -0.103 0.000 2.531 58 G HA2 -0.311 3.655 3.960 0.009 0.000 0.274 58 G HA3 -0.311 3.655 3.960 0.009 0.000 0.274 58 G C 0.607 175.467 174.900 -0.067 0.000 1.159 58 G CA 0.401 45.453 45.100 -0.081 0.000 0.969 58 G HN 0.543 nan 8.290 nan 0.000 0.554 59 D N 0.407 120.779 120.400 -0.045 0.000 2.328 59 D HA 0.271 4.916 4.640 0.009 0.000 0.226 59 D C 1.022 177.299 176.300 -0.038 0.000 1.066 59 D CA 0.133 54.109 54.000 -0.040 0.000 0.861 59 D CB 0.135 40.918 40.800 -0.027 0.000 0.912 59 D HN 0.553 nan 8.370 nan 0.000 0.521 60 L N 1.446 122.645 121.223 -0.041 0.000 2.283 60 L HA 0.350 4.695 4.340 0.009 0.000 0.287 60 L C -0.691 176.136 176.870 -0.072 0.000 1.073 60 L CA 0.074 54.886 54.840 -0.047 0.000 0.822 60 L CB 1.206 43.236 42.059 -0.049 0.000 1.186 60 L HN -0.225 nan 8.230 nan 0.000 0.436 61 T N 6.760 121.271 114.554 -0.072 0.000 2.767 61 T HA 0.588 4.944 4.350 0.009 0.000 0.284 61 T C -0.152 174.461 174.700 -0.144 0.000 0.973 61 T CA -0.261 61.764 62.100 -0.124 0.000 0.996 61 T CB 0.601 69.415 68.868 -0.090 0.000 0.927 61 T HN 0.443 nan 8.240 nan 0.000 0.456 62 L N 2.951 124.043 121.223 -0.218 0.000 2.323 62 L HA 0.699 5.044 4.340 0.009 0.000 0.265 62 L C -1.172 175.452 176.870 -0.410 0.000 1.012 62 L CA -1.173 53.565 54.840 -0.170 0.000 0.820 62 L CB 1.760 43.789 42.059 -0.049 0.000 1.334 62 L HN 0.605 nan 8.230 nan 0.000 0.427 63 Y N -0.448 119.883 120.300 0.052 0.000 2.605 63 Y HA 0.506 5.061 4.550 0.008 0.000 0.343 63 Y C -0.808 175.147 175.900 0.092 0.000 1.036 63 Y CA -0.814 57.337 58.100 0.084 0.000 1.065 63 Y CB 1.697 40.221 38.460 0.107 0.000 1.288 63 Y HN 0.424 nan 8.280 nan 0.000 0.481 64 Q N 0.200 120.149 119.800 0.248 0.000 2.344 64 Q HA -0.125 4.220 4.340 0.009 0.000 0.269 64 Q C 0.856 176.853 176.000 -0.005 0.000 1.142 64 Q CA 0.555 56.433 55.803 0.125 0.000 0.604 64 Q CB -0.984 27.837 28.738 0.138 0.000 0.724 64 Q HN 1.001 nan 8.270 nan 0.000 0.319 65 S N 1.584 117.257 115.700 -0.045 0.000 2.374 65 S HA -0.258 4.217 4.470 0.009 0.000 0.227 65 S C 1.126 175.637 174.600 -0.148 0.000 1.037 65 S CA 1.972 60.093 58.200 -0.131 0.000 1.024 65 S CB -0.126 63.005 63.200 -0.115 0.000 0.861 65 S HN 0.668 nan 8.310 nan 0.000 0.456 66 N N 0.727 119.374 118.700 -0.088 0.000 2.396 66 N HA 0.035 4.780 4.740 0.009 0.000 0.180 66 N C 1.561 176.977 175.510 -0.157 0.000 1.028 66 N CA 1.269 54.260 53.050 -0.099 0.000 0.893 66 N CB -0.298 38.175 38.487 -0.023 0.000 0.967 66 N HN 0.411 nan 8.380 nan 0.000 0.440 67 T N 0.804 115.291 114.554 -0.111 0.000 2.812 67 T HA 0.040 4.396 4.350 0.009 0.000 0.264 67 T C 1.851 176.442 174.700 -0.181 0.000 1.042 67 T CA 0.682 62.722 62.100 -0.100 0.000 1.140 67 T CB -0.085 68.772 68.868 -0.019 0.000 0.870 67 T HN 0.170 nan 8.240 nan 0.000 0.445 68 I N 0.724 121.139 120.570 -0.258 0.000 2.226 68 I HA -0.120 4.055 4.170 0.009 0.000 0.245 68 I C 2.239 178.064 176.117 -0.488 0.000 1.100 68 I CA 1.139 62.172 61.300 -0.446 0.000 1.374 68 I CB -0.389 37.225 38.000 -0.643 0.000 1.057 68 I HN 0.187 nan 8.210 nan 0.000 0.413 69 L N 0.197 121.147 121.223 -0.456 0.000 2.046 69 L HA -0.193 4.152 4.340 0.009 0.000 0.208 69 L C 2.806 179.162 176.870 -0.857 0.000 1.077 69 L CA 1.453 55.980 54.840 -0.522 0.000 0.747 69 L CB -0.494 41.362 42.059 -0.338 0.000 0.896 69 L HN 0.174 nan 8.230 nan 0.000 0.432 70 R N -1.362 118.613 120.500 -0.876 0.000 2.092 70 R HA -0.184 4.162 4.340 0.009 0.000 0.231 70 R C 2.287 178.385 176.300 -0.336 0.000 1.119 70 R CA 1.233 56.782 56.100 -0.918 0.000 0.970 70 R CB -0.430 29.613 30.300 -0.427 0.000 0.864 70 R HN 0.372 nan 8.270 nan 0.000 0.440 71 H N 1.156 120.038 119.070 -0.314 0.000 2.321 71 H HA -0.047 4.514 4.556 0.009 0.000 0.300 71 H C 1.870 177.099 175.328 -0.165 0.000 1.087 71 H CA 1.669 57.614 56.048 -0.171 0.000 1.319 71 H CB -0.234 29.436 29.762 -0.154 0.000 1.379 71 H HN 0.037 nan 8.280 nan 0.000 0.501 72 L N -0.658 120.326 121.223 -0.399 0.000 2.093 72 L HA -0.041 4.304 4.340 0.009 0.000 0.208 72 L C 2.834 179.549 176.870 -0.258 0.000 1.085 72 L CA 1.045 55.638 54.840 -0.412 0.000 0.755 72 L CB -0.768 41.007 42.059 -0.474 0.000 0.904 72 L HN 0.485 nan 8.230 nan 0.000 0.435 73 G N -0.313 108.343 108.800 -0.240 0.000 2.422 73 G HA2 -0.265 3.701 3.960 0.009 0.000 0.218 73 G HA3 -0.265 3.701 3.960 0.009 0.000 0.218 73 G C 1.784 176.779 174.900 0.159 0.000 1.146 73 G CA 0.558 45.658 45.100 0.000 0.000 0.769 73 G HN 0.243 nan 8.290 nan 0.000 0.547 74 R N 0.148 120.732 120.500 0.139 0.000 2.062 74 R HA -0.068 4.277 4.340 0.009 0.000 0.229 74 R C 2.935 179.236 176.300 0.002 0.000 1.128 74 R CA 1.935 58.119 56.100 0.139 0.000 0.960 74 R CB -0.426 29.926 30.300 0.086 0.000 0.855 74 R HN 0.470 nan 8.270 nan 0.000 0.432 75 T N -1.661 112.822 114.554 -0.117 0.000 2.985 75 T HA 0.024 4.380 4.350 0.009 0.000 0.266 75 T C 1.635 176.306 174.700 -0.048 0.000 1.076 75 T CA 0.650 62.686 62.100 -0.107 0.000 1.135 75 T CB 0.035 68.780 68.868 -0.206 0.000 0.890 75 T HN 0.190 nan 8.240 nan 0.000 0.480 76 L N 0.682 121.875 121.223 -0.050 0.000 2.667 76 L HA 0.439 4.784 4.340 0.009 0.000 0.232 76 L C 1.544 178.417 176.870 0.005 0.000 1.138 76 L CA 0.056 54.882 54.840 -0.022 0.000 0.921 76 L CB -0.341 41.686 42.059 -0.054 0.000 1.180 76 L HN 0.532 nan 8.230 nan 0.000 0.487 77 G N 1.668 110.486 108.800 0.030 0.000 2.272 77 G HA2 -0.267 3.698 3.960 0.009 0.000 0.280 77 G HA3 -0.267 3.698 3.960 0.009 0.000 0.280 77 G C 0.080 175.015 174.900 0.059 0.000 1.067 77 G CA 0.056 45.186 45.100 0.049 0.000 0.902 77 G HN 0.372 nan 8.290 nan 0.000 0.500 78 L N -1.156 120.130 121.223 0.105 0.000 2.960 78 L HA 0.438 4.783 4.340 0.009 0.000 0.274 78 L C 0.206 177.182 176.870 0.177 0.000 1.327 78 L CA -0.687 54.207 54.840 0.089 0.000 0.860 78 L CB 0.381 42.497 42.059 0.095 0.000 1.239 78 L HN 0.158 nan 8.230 nan 0.000 0.551 79 Y N 1.139 121.490 120.300 0.083 0.000 2.712 79 Y HA 0.548 5.103 4.550 0.009 0.000 0.250 79 Y C 0.840 176.760 175.900 0.033 0.000 1.101 79 Y CA -0.505 57.669 58.100 0.123 0.000 1.118 79 Y CB 0.954 39.522 38.460 0.180 0.000 1.203 79 Y HN 0.355 nan 8.280 nan 0.000 0.587 80 G N 1.278 110.170 108.800 0.154 0.000 2.730 80 G HA2 -0.245 3.721 3.960 0.009 0.000 0.686 80 G HA3 -0.245 3.721 3.960 0.009 0.000 0.686 80 G C 0.553 175.492 174.900 0.065 0.000 1.343 80 G CA -0.219 44.935 45.100 0.090 0.000 0.826 80 G HN 0.402 nan 8.290 nan 0.000 0.582 81 K N -0.441 119.983 120.400 0.039 0.000 2.361 81 K HA 0.291 4.616 4.320 0.009 0.000 0.196 81 K C 0.637 177.249 176.600 0.021 0.000 1.039 81 K CA 1.447 57.751 56.287 0.027 0.000 1.001 81 K CB 0.220 32.733 32.500 0.022 0.000 0.795 81 K HN 0.843 nan 8.250 nan 0.000 0.495 82 D N -1.226 119.187 120.400 0.022 0.000 2.812 82 D HA 0.033 4.678 4.640 0.009 0.000 0.318 82 D C 0.425 176.729 176.300 0.007 0.000 1.234 82 D CA -0.861 53.145 54.000 0.010 0.000 0.989 82 D CB 0.696 41.502 40.800 0.009 0.000 1.442 82 D HN -0.157 nan 8.370 nan 0.000 0.537 83 Q N -0.939 118.859 119.800 -0.003 0.000 2.119 83 Q HA -0.196 4.150 4.340 0.009 0.000 0.201 83 Q C 1.840 177.846 176.000 0.010 0.000 0.972 83 Q CA 1.472 57.270 55.803 -0.009 0.000 0.847 83 Q CB -0.033 28.697 28.738 -0.014 0.000 0.903 83 Q HN 0.578 nan 8.270 nan 0.000 0.433 84 Q N 0.787 120.595 119.800 0.014 0.000 2.050 84 Q HA -0.198 4.147 4.340 0.009 0.000 0.202 84 Q C 1.641 177.659 176.000 0.030 0.000 0.980 84 Q CA 1.322 57.136 55.803 0.019 0.000 0.840 84 Q CB 0.178 28.923 28.738 0.013 0.000 0.898 84 Q HN 0.360 nan 8.270 nan 0.000 0.424 85 E N -0.114 120.106 120.200 0.034 0.000 2.110 85 E HA -0.188 4.167 4.350 0.009 0.000 0.193 85 E C 1.925 178.574 176.600 0.081 0.000 0.988 85 E CA 0.716 57.142 56.400 0.043 0.000 0.804 85 E CB -0.120 29.604 29.700 0.040 0.000 0.745 85 E HN 0.473 nan 8.360 nan 0.000 0.458 86 A N 1.798 124.683 122.820 0.109 0.000 1.883 86 A HA -0.191 4.134 4.320 0.009 0.000 0.217 86 A C 2.441 180.155 177.584 0.216 0.000 1.186 86 A CA 1.919 54.086 52.037 0.215 0.000 0.624 86 A CB -0.696 18.328 19.000 0.039 0.000 0.822 86 A HN 0.303 nan 8.150 nan 0.000 0.444 87 A N -0.318 122.569 122.820 0.112 0.000 1.902 87 A HA -0.055 4.271 4.320 0.009 0.000 0.217 87 A C 2.176 179.804 177.584 0.074 0.000 1.181 87 A CA 1.548 53.641 52.037 0.093 0.000 0.623 87 A CB -0.633 18.398 19.000 0.051 0.000 0.818 87 A HN 0.492 nan 8.150 nan 0.000 0.443 88 L N -0.577 120.675 121.223 0.048 0.000 2.083 88 L HA -0.150 4.195 4.340 0.009 0.000 0.209 88 L C 2.497 179.363 176.870 -0.007 0.000 1.083 88 L CA 0.949 55.799 54.840 0.016 0.000 0.752 88 L CB -0.659 41.403 42.059 0.005 0.000 0.899 88 L HN 0.238 nan 8.230 nan 0.000 0.433 89 V N -0.188 119.717 119.914 -0.015 0.000 2.343 89 V HA -0.293 3.833 4.120 0.009 0.000 0.247 89 V C 2.160 178.167 176.094 -0.144 0.000 1.051 89 V CA 1.892 64.096 62.300 -0.160 0.000 1.036 89 V CB -0.480 31.201 31.823 -0.237 0.000 0.654 89 V HN 0.434 nan 8.190 nan 0.000 0.451 90 D N -0.653 119.778 120.400 0.052 0.000 2.117 90 D HA -0.195 4.451 4.640 0.009 0.000 0.197 90 D C 2.063 178.407 176.300 0.073 0.000 0.987 90 D CA 1.537 55.615 54.000 0.130 0.000 0.829 90 D CB -0.215 40.712 40.800 0.211 0.000 0.961 90 D HN 0.400 nan 8.370 nan 0.000 0.460 91 M N 0.391 120.020 119.600 0.048 0.000 2.159 91 M HA -0.164 4.321 4.480 0.009 0.000 0.263 91 M C 1.909 178.231 176.300 0.037 0.000 1.063 91 M CA 1.151 56.470 55.300 0.032 0.000 1.110 91 M CB 0.142 32.749 32.600 0.011 0.000 1.374 91 M HN -0.158 nan 8.290 nan 0.000 0.411 92 V N 0.846 120.774 119.914 0.024 0.000 2.307 92 V HA -0.287 3.838 4.120 0.009 0.000 0.245 92 V C 2.261 178.417 176.094 0.102 0.000 1.045 92 V CA 2.175 64.525 62.300 0.083 0.000 1.024 92 V CB -1.133 30.698 31.823 0.013 0.000 0.651 92 V HN 0.621 nan 8.190 nan 0.000 0.449 93 N N 0.065 118.771 118.700 0.010 0.000 2.166 93 N HA -0.204 4.541 4.740 0.009 0.000 0.186 93 N C 1.470 177.039 175.510 0.098 0.000 1.019 93 N CA 1.679 54.757 53.050 0.046 0.000 0.856 93 N CB -0.059 38.492 38.487 0.105 0.000 0.993 93 N HN 0.460 nan 8.380 nan 0.000 0.426 94 D N -0.191 120.269 120.400 0.099 0.000 2.144 94 D HA -0.062 4.583 4.640 0.009 0.000 0.200 94 D C 1.800 178.164 176.300 0.107 0.000 0.978 94 D CA 0.919 54.974 54.000 0.093 0.000 0.833 94 D CB -0.682 40.163 40.800 0.075 0.000 0.961 94 D HN 0.391 nan 8.370 nan 0.000 0.470 95 G N 0.593 109.477 108.800 0.139 0.000 2.402 95 G HA2 -0.187 3.779 3.960 0.009 0.000 0.216 95 G HA3 -0.187 3.779 3.960 0.009 0.000 0.216 95 G C 1.853 176.950 174.900 0.328 0.000 1.162 95 G CA 0.580 45.797 45.100 0.197 0.000 0.777 95 G HN 0.224 nan 8.290 nan 0.000 0.539 96 V N 0.910 120.985 119.914 0.269 0.000 2.343 96 V HA -0.163 3.962 4.120 0.009 0.000 0.247 96 V C 2.703 178.850 176.094 0.087 0.000 1.051 96 V CA 2.311 64.651 62.300 0.068 0.000 1.036 96 V CB -0.267 31.505 31.823 -0.085 0.000 0.654 96 V HN 0.469 nan 8.190 nan 0.000 0.451 97 E N 0.656 120.914 120.200 0.097 0.000 2.085 97 E HA -0.234 4.121 4.350 0.009 0.000 0.194 97 E C 1.775 178.443 176.600 0.114 0.000 0.994 97 E CA 1.735 58.191 56.400 0.094 0.000 0.801 97 E CB -0.408 29.341 29.700 0.082 0.000 0.743 97 E HN 0.590 nan 8.360 nan 0.000 0.453 98 D N -0.324 120.147 120.400 0.117 0.000 2.117 98 D HA -0.152 4.494 4.640 0.009 0.000 0.197 98 D C 1.871 178.261 176.300 0.149 0.000 0.987 98 D CA 0.981 55.050 54.000 0.115 0.000 0.829 98 D CB -0.331 40.524 40.800 0.091 0.000 0.961 98 D HN 0.229 nan 8.370 nan 0.000 0.460 99 L N 0.772 122.096 121.223 0.168 0.000 2.156 99 L HA -0.019 4.326 4.340 0.009 0.000 0.208 99 L C 2.183 179.231 176.870 0.295 0.000 1.095 99 L CA 1.390 56.353 54.840 0.205 0.000 0.770 99 L CB -0.324 41.828 42.059 0.155 0.000 0.914 99 L HN -0.141 nan 8.230 nan 0.000 0.439 100 R N -1.388 119.249 120.500 0.229 0.000 2.096 100 R HA -0.201 4.145 4.340 0.009 0.000 0.235 100 R C 2.525 179.012 176.300 0.312 0.000 1.127 100 R CA 1.638 57.896 56.100 0.263 0.000 0.968 100 R CB -0.813 29.582 30.300 0.158 0.000 0.861 100 R HN 0.600 nan 8.270 nan 0.000 0.440 101 C N 1.018 120.458 119.300 0.233 0.000 2.429 101 C HA -0.023 4.442 4.460 0.009 0.000 0.277 101 C C 2.284 177.417 174.990 0.239 0.000 1.262 101 C CA 1.039 60.178 59.018 0.202 0.000 1.733 101 C CB -0.573 27.253 27.740 0.143 0.000 2.010 101 C HN 0.487 nan 8.230 nan 0.000 0.483 102 K N -0.983 119.590 120.400 0.288 0.000 2.057 102 K HA -0.159 4.167 4.320 0.009 0.000 0.206 102 K C 1.948 178.807 176.600 0.432 0.000 1.050 102 K CA 1.873 58.370 56.287 0.350 0.000 0.935 102 K CB -0.520 32.205 32.500 0.376 0.000 0.715 102 K HN 0.735 nan 8.250 nan 0.000 0.439 103 Y N 1.830 122.338 120.300 0.347 0.000 2.114 103 Y HA -0.213 4.341 4.550 0.007 0.000 0.284 103 Y C 1.879 177.816 175.900 0.061 0.000 1.143 103 Y CA 1.418 59.600 58.100 0.136 0.000 1.135 103 Y CB -0.198 38.380 38.460 0.198 0.000 0.980 103 Y HN -0.077 nan 8.280 nan 0.000 0.499 104 I N -0.724 119.999 120.570 0.255 0.000 2.208 104 I HA -0.356 3.819 4.170 0.009 0.000 0.245 104 I C 2.800 179.017 176.117 0.168 0.000 1.097 104 I CA 1.707 63.146 61.300 0.232 0.000 1.363 104 I CB -0.702 37.472 38.000 0.289 0.000 1.051 104 I HN 0.272 nan 8.210 nan 0.000 0.413 105 S N 0.928 116.709 115.700 0.135 0.000 2.359 105 S HA -0.225 4.251 4.470 0.009 0.000 0.224 105 S C 1.999 176.626 174.600 0.044 0.000 1.035 105 S CA 1.702 59.967 58.200 0.108 0.000 1.018 105 S CB -0.363 62.909 63.200 0.120 0.000 0.876 105 S HN 0.342 nan 8.310 nan 0.000 0.448 106 L N 1.792 122.985 121.223 -0.049 0.000 1.976 106 L HA -0.038 4.307 4.340 0.009 0.000 0.209 106 L C 2.129 178.917 176.870 -0.137 0.000 1.071 106 L CA 1.819 56.570 54.840 -0.148 0.000 0.746 106 L CB -0.671 41.136 42.059 -0.420 0.000 0.890 106 L HN 0.302 nan 8.230 nan 0.000 0.432 107 I N -0.866 119.522 120.570 -0.303 0.000 2.194 107 I HA -0.338 3.837 4.170 0.009 0.000 0.246 107 I C 2.364 178.245 176.117 -0.393 0.000 1.093 107 I CA 1.923 62.984 61.300 -0.397 0.000 1.355 107 I CB -1.302 36.245 38.000 -0.755 0.000 1.046 107 I HN 0.365 nan 8.210 nan 0.000 0.413 108 Y N 0.282 120.513 120.300 -0.115 0.000 2.509 108 Y HA -0.029 4.526 4.550 0.008 0.000 0.270 108 Y C 2.375 178.251 175.900 -0.040 0.000 1.103 108 Y CA 1.088 59.142 58.100 -0.077 0.000 1.278 108 Y CB -0.074 38.348 38.460 -0.064 0.000 1.087 108 Y HN 0.255 nan 8.280 nan 0.000 0.542 109 T N -4.442 110.178 114.554 0.109 0.000 3.004 109 T HA 0.237 4.593 4.350 0.009 0.000 0.266 109 T C 0.413 175.141 174.700 0.047 0.000 0.986 109 T CA 0.192 62.337 62.100 0.074 0.000 0.902 109 T CB -0.084 68.827 68.868 0.072 0.000 1.118 109 T HN 0.100 nan 8.240 nan 0.000 0.522 110 N N -0.129 118.593 118.700 0.037 0.000 2.542 110 N HA 0.179 4.925 4.740 0.009 0.000 0.253 110 N C -0.204 175.309 175.510 0.006 0.000 1.461 110 N CA -0.396 52.668 53.050 0.024 0.000 1.115 110 N CB -0.323 38.175 38.487 0.019 0.000 1.439 110 N HN 0.169 nan 8.380 nan 0.000 0.533 111 Y N 1.267 121.502 120.300 -0.109 0.000 2.070 111 Y HA -0.188 4.376 4.550 0.023 0.000 0.280 111 Y C 1.838 177.684 175.900 -0.090 0.000 1.148 111 Y CA 2.154 60.169 58.100 -0.142 0.000 1.125 111 Y CB 0.234 38.588 38.460 -0.176 0.000 0.975 111 Y HN 0.219 nan 8.280 nan 0.000 0.492 112 E N 0.213 120.446 120.200 0.055 0.000 2.033 112 E HA -0.267 4.088 4.350 0.009 0.000 0.199 112 E C 2.318 178.878 176.600 -0.067 0.000 1.011 112 E CA 1.594 57.992 56.400 -0.002 0.000 0.815 112 E CB -1.069 28.655 29.700 0.041 0.000 0.755 112 E HN 0.545 nan 8.360 nan 0.000 0.451 113 A N 0.506 123.302 122.820 -0.039 0.000 2.169 113 A HA 0.164 4.490 4.320 0.009 0.000 0.212 113 A C 2.208 179.767 177.584 -0.041 0.000 1.153 113 A CA 1.220 53.237 52.037 -0.033 0.000 0.756 113 A CB -0.205 18.790 19.000 -0.009 0.000 0.813 113 A HN 0.313 nan 8.150 nan 0.000 0.471 114 G N -0.679 108.080 108.800 -0.068 0.000 2.709 114 G HA2 0.005 3.971 3.960 0.009 0.000 0.208 114 G HA3 0.005 3.971 3.960 0.009 0.000 0.208 114 G C 1.397 176.261 174.900 -0.060 0.000 1.129 114 G CA 0.639 45.716 45.100 -0.039 0.000 0.793 114 G HN 0.464 nan 8.290 nan 0.000 0.524 115 K N 1.556 121.826 120.400 -0.216 0.000 2.077 115 K HA -0.254 4.071 4.320 0.009 0.000 0.213 115 K C 2.302 178.865 176.600 -0.062 0.000 1.051 115 K CA 2.239 58.371 56.287 -0.257 0.000 0.929 115 K CB -0.242 31.930 32.500 -0.547 0.000 0.715 115 K HN 0.425 nan 8.250 nan 0.000 0.451 116 D N 0.553 120.918 120.400 -0.059 0.000 2.106 116 D HA -0.258 4.387 4.640 0.009 0.000 0.191 116 D C 1.340 177.662 176.300 0.036 0.000 0.997 116 D CA 1.793 55.788 54.000 -0.008 0.000 0.834 116 D CB -0.764 40.027 40.800 -0.015 0.000 0.956 116 D HN 0.313 nan 8.370 nan 0.000 0.448 117 D N -0.144 120.282 120.400 0.043 0.000 2.084 117 D HA -0.183 4.463 4.640 0.009 0.000 0.194 117 D C 2.096 178.451 176.300 0.093 0.000 0.990 117 D CA 0.918 54.952 54.000 0.056 0.000 0.826 117 D CB -0.811 40.019 40.800 0.051 0.000 0.971 117 D HN 0.272 nan 8.370 nan 0.000 0.453 118 Y N 2.127 122.430 120.300 0.004 0.000 2.102 118 Y HA -0.295 4.258 4.550 0.004 0.000 0.280 118 Y C 2.345 178.284 175.900 0.065 0.000 1.178 118 Y CA 1.326 59.449 58.100 0.039 0.000 1.146 118 Y CB -0.418 38.058 38.460 0.026 0.000 0.968 118 Y HN -0.212 nan 8.280 nan 0.000 0.504 119 V N 0.501 120.581 119.914 0.275 0.000 2.407 119 V HA -0.280 3.846 4.120 0.009 0.000 0.248 119 V C 2.274 178.429 176.094 0.102 0.000 1.055 119 V CA 2.065 64.488 62.300 0.206 0.000 1.049 119 V CB -0.501 31.413 31.823 0.151 0.000 0.662 119 V HN 0.311 nan 8.190 nan 0.000 0.455 120 K N 0.714 121.152 120.400 0.063 0.000 2.103 120 K HA 0.076 4.402 4.320 0.009 0.000 0.204 120 K C 2.148 178.756 176.600 0.013 0.000 1.052 120 K CA 1.464 57.773 56.287 0.036 0.000 0.945 120 K CB -0.739 31.776 32.500 0.026 0.000 0.722 120 K HN 0.461 nan 8.250 nan 0.000 0.443 121 A N 1.186 123.992 122.820 -0.023 0.000 2.119 121 A HA -0.031 4.295 4.320 0.009 0.000 0.216 121 A C 2.077 179.603 177.584 -0.098 0.000 1.152 121 A CA 0.390 52.388 52.037 -0.065 0.000 0.708 121 A CB -0.355 18.584 19.000 -0.102 0.000 0.805 121 A HN 0.152 nan 8.150 nan 0.000 0.460 122 L N 0.703 121.869 121.223 -0.095 0.000 1.990 122 L HA -0.090 4.256 4.340 0.009 0.000 0.213 122 L C -0.696 176.192 176.870 0.030 0.000 1.072 122 L CA 2.511 57.311 54.840 -0.066 0.000 0.755 122 L CB -1.288 40.818 42.059 0.079 0.000 0.889 122 L HN 0.150 nan 8.230 nan 0.000 0.432 123 P HA -0.155 nan 4.420 nan 0.000 0.216 123 P C 1.539 178.964 177.300 0.208 0.000 1.157 123 P CA 1.976 65.247 63.100 0.286 0.000 0.880 123 P CB -0.418 31.404 31.700 0.203 0.000 0.791 124 G N -0.833 108.014 108.800 0.078 0.000 2.471 124 G HA2 -0.219 3.746 3.960 0.009 0.000 0.219 124 G HA3 -0.219 3.746 3.960 0.009 0.000 0.219 124 G C 1.493 176.366 174.900 -0.045 0.000 1.125 124 G CA 0.476 45.589 45.100 0.022 0.000 0.775 124 G HN 0.245 nan 8.290 nan 0.000 0.548 125 Q N -0.344 119.417 119.800 -0.065 0.000 2.302 125 Q HA 0.229 4.575 4.340 0.009 0.000 0.202 125 Q C 2.552 178.494 176.000 -0.097 0.000 0.936 125 Q CA 0.355 56.103 55.803 -0.092 0.000 0.886 125 Q CB 0.079 28.756 28.738 -0.102 0.000 0.986 125 Q HN 0.494 nan 8.270 nan 0.000 0.487 126 L N 0.102 121.226 121.223 -0.166 0.000 2.307 126 L HA 0.029 4.375 4.340 0.009 0.000 0.211 126 L C 2.410 178.974 176.870 -0.511 0.000 1.099 126 L CA 0.356 55.019 54.840 -0.294 0.000 0.816 126 L CB -0.225 41.478 42.059 -0.592 0.000 0.952 126 L HN 0.109 nan 8.230 nan 0.000 0.455 127 K N 0.966 121.096 120.400 -0.449 0.000 2.089 127 K HA -0.211 4.114 4.320 0.009 0.000 0.210 127 K C -0.560 175.895 176.600 -0.242 0.000 1.048 127 K CA 1.776 57.928 56.287 -0.225 0.000 0.926 127 K CB -0.747 31.792 32.500 0.064 0.000 0.714 127 K HN 0.153 nan 8.250 nan 0.000 0.448 128 P HA -0.155 nan 4.420 nan 0.000 0.216 128 P C 0.699 177.697 177.300 -0.505 0.000 1.150 128 P CA 1.350 64.169 63.100 -0.469 0.000 0.843 128 P CB -0.030 31.267 31.700 -0.672 0.000 0.787 129 F N -0.653 119.163 119.950 -0.223 0.000 2.293 129 F HA -0.045 4.486 4.527 0.006 0.000 0.297 129 F C 2.402 178.053 175.800 -0.248 0.000 1.089 129 F CA 0.904 58.759 58.000 -0.242 0.000 1.377 129 F CB -1.101 37.735 39.000 -0.273 0.000 1.051 129 F HN -0.060 nan 8.300 nan 0.000 0.511 130 E N 0.415 120.550 120.200 -0.107 0.000 2.072 130 E HA -0.136 4.220 4.350 0.009 0.000 0.191 130 E C 2.049 178.625 176.600 -0.041 0.000 0.985 130 E CA 1.981 58.349 56.400 -0.054 0.000 0.801 130 E CB -0.508 29.231 29.700 0.065 0.000 0.750 130 E HN 0.209 nan 8.360 nan 0.000 0.452 131 T N 1.005 115.520 114.554 -0.064 0.000 2.708 131 T HA -0.129 4.226 4.350 0.009 0.000 0.266 131 T C 1.841 176.498 174.700 -0.072 0.000 1.037 131 T CA 1.404 63.467 62.100 -0.061 0.000 1.146 131 T CB -0.321 68.497 68.868 -0.084 0.000 0.865 131 T HN 0.114 nan 8.240 nan 0.000 0.435 132 L N 0.329 121.495 121.223 -0.096 0.000 2.012 132 L HA -0.084 4.262 4.340 0.009 0.000 0.210 132 L C 2.548 179.371 176.870 -0.078 0.000 1.073 132 L CA 1.216 56.007 54.840 -0.082 0.000 0.748 132 L CB -0.571 41.443 42.059 -0.076 0.000 0.891 132 L HN 0.253 nan 8.230 nan 0.000 0.431 133 L N -0.483 120.678 121.223 -0.103 0.000 2.042 133 L HA -0.230 4.115 4.340 0.009 0.000 0.210 133 L C 2.862 179.691 176.870 -0.068 0.000 1.076 133 L CA 1.709 56.478 54.840 -0.117 0.000 0.749 133 L CB -0.582 41.373 42.059 -0.172 0.000 0.893 133 L HN 0.444 nan 8.230 nan 0.000 0.432 134 S N -0.908 114.763 115.700 -0.048 0.000 2.442 134 S HA -0.226 4.249 4.470 0.009 0.000 0.236 134 S C 1.601 176.184 174.600 -0.028 0.000 1.007 134 S CA 0.864 59.047 58.200 -0.029 0.000 0.965 134 S CB -0.290 62.900 63.200 -0.016 0.000 0.773 134 S HN 0.545 nan 8.310 nan 0.000 0.504 135 Q N 1.043 120.823 119.800 -0.034 0.000 2.280 135 Q HA 0.287 4.632 4.340 0.009 0.000 0.201 135 Q C 0.003 175.988 176.000 -0.024 0.000 0.890 135 Q CA -0.092 55.694 55.803 -0.028 0.000 0.947 135 Q CB -0.002 28.717 28.738 -0.031 0.000 1.081 135 Q HN 0.657 nan 8.270 nan 0.000 0.502 136 N N 1.011 119.695 118.700 -0.027 0.000 2.664 136 N HA 0.014 4.759 4.740 0.009 0.000 0.257 136 N C -0.702 174.796 175.510 -0.020 0.000 1.108 136 N CA -0.015 53.023 53.050 -0.019 0.000 0.822 136 N CB 0.400 38.877 38.487 -0.017 0.000 1.199 136 N HN -0.031 nan 8.380 nan 0.000 0.529 137 Q N 1.438 121.229 119.800 -0.015 0.000 2.481 137 Q HA -0.195 4.150 4.340 0.009 0.000 0.272 137 Q C 0.761 176.746 176.000 -0.025 0.000 1.157 137 Q CA 1.225 57.017 55.803 -0.017 0.000 0.935 137 Q CB -2.020 26.706 28.738 -0.019 0.000 1.338 137 Q HN 1.070 nan 8.270 nan 0.000 0.494 138 G N -1.286 107.500 108.800 -0.023 0.000 2.187 138 G HA2 -0.125 3.840 3.960 0.009 0.000 0.261 138 G HA3 -0.125 3.840 3.960 0.009 0.000 0.261 138 G C 0.883 175.765 174.900 -0.029 0.000 1.000 138 G CA 1.117 46.203 45.100 -0.023 0.000 0.718 138 G HN 1.729 nan 8.290 nan 0.000 0.519 139 G N -1.383 107.392 108.800 -0.041 0.000 2.153 139 G HA2 -0.250 3.715 3.960 0.009 0.000 0.252 139 G HA3 -0.250 3.715 3.960 0.009 0.000 0.252 139 G C 0.859 175.730 174.900 -0.049 0.000 0.994 139 G CA 1.295 46.363 45.100 -0.054 0.000 0.698 139 G HN 0.951 nan 8.290 nan 0.000 0.521 140 K N 0.022 120.386 120.400 -0.061 0.000 2.426 140 K HA 0.236 4.561 4.320 0.009 0.000 0.193 140 K C 2.234 178.733 176.600 -0.168 0.000 1.028 140 K CA 1.373 57.610 56.287 -0.083 0.000 1.047 140 K CB 0.102 32.563 32.500 -0.064 0.000 0.821 140 K HN 0.708 nan 8.250 nan 0.000 0.513 141 T N -2.904 111.524 114.554 -0.211 0.000 2.818 141 T HA 0.399 4.754 4.350 0.009 0.000 0.177 141 T C 0.235 174.505 174.700 -0.717 0.000 0.760 141 T CA -0.337 61.474 62.100 -0.480 0.000 1.490 141 T CB -0.080 68.649 68.868 -0.231 0.000 2.555 141 T HN -0.146 nan 8.240 nan 0.000 0.410 142 F N -0.827 119.156 119.950 0.055 0.000 2.712 142 F HA 0.659 5.191 4.527 0.008 0.000 0.367 142 F C 1.167 176.973 175.800 0.009 0.000 1.132 142 F CA -1.460 56.598 58.000 0.096 0.000 1.066 142 F CB 0.673 39.685 39.000 0.020 0.000 1.416 142 F HN 0.154 nan 8.300 nan 0.000 0.515 143 I N 0.411 121.099 120.570 0.195 0.000 2.394 143 I HA 0.033 4.209 4.170 0.009 0.000 0.251 143 I C 0.023 176.141 176.117 0.002 0.000 1.136 143 I CA 1.297 62.581 61.300 -0.028 0.000 1.425 143 I CB 0.004 37.960 38.000 -0.072 0.000 1.079 143 I HN 0.091 nan 8.210 nan 0.000 0.425 144 V N 0.687 120.627 119.914 0.044 0.000 2.623 144 V HA 0.702 4.828 4.120 0.009 0.000 0.304 144 V C 0.328 176.458 176.094 0.060 0.000 1.054 144 V CA -0.290 62.021 62.300 0.020 0.000 0.882 144 V CB 0.702 32.508 31.823 -0.029 0.000 1.002 144 V HN 0.597 nan 8.190 nan 0.000 0.424 145 G N 5.116 113.951 108.800 0.059 0.000 2.601 145 G HA2 -0.220 3.745 3.960 0.009 0.000 0.252 145 G HA3 -0.220 3.745 3.960 0.009 0.000 0.252 145 G C 0.020 175.010 174.900 0.151 0.000 1.294 145 G CA 0.593 45.738 45.100 0.075 0.000 0.912 145 G HN 1.222 nan 8.290 nan 0.000 0.574 146 D N -0.403 120.092 120.400 0.158 0.000 2.440 146 D HA 0.302 4.947 4.640 0.009 0.000 0.216 146 D C 0.853 177.367 176.300 0.357 0.000 1.150 146 D CA 0.819 54.970 54.000 0.252 0.000 0.832 146 D CB 0.119 41.001 40.800 0.137 0.000 0.992 146 D HN 0.964 nan 8.370 nan 0.000 0.502 147 Q N -0.211 119.669 119.800 0.133 0.000 2.394 147 Q HA 0.400 4.745 4.340 0.009 0.000 0.273 147 Q C -0.639 174.871 176.000 -0.816 0.000 1.089 147 Q CA -1.160 54.501 55.803 -0.238 0.000 0.812 147 Q CB 2.081 30.747 28.738 -0.120 0.000 1.353 147 Q HN 0.163 nan 8.270 nan 0.000 0.438 148 I N 2.275 121.958 120.570 -1.479 0.000 2.754 148 I HA 0.101 4.276 4.170 0.009 0.000 0.285 148 I C -0.316 175.503 176.117 -0.496 0.000 1.166 148 I CA 0.458 60.988 61.300 -1.284 0.000 1.417 148 I CB 0.766 38.156 38.000 -1.017 0.000 1.382 148 I HN 0.970 nan 8.210 nan 0.000 0.588 149 S N 4.946 120.431 115.700 -0.359 0.000 2.704 149 S HA 0.356 4.832 4.470 0.009 0.000 0.296 149 S C 0.472 174.989 174.600 -0.139 0.000 1.138 149 S CA -0.679 57.383 58.200 -0.230 0.000 0.875 149 S CB 1.161 64.156 63.200 -0.342 0.000 1.151 149 S HN 0.643 nan 8.310 nan 0.000 0.500 150 F N -0.004 119.899 119.950 -0.078 0.000 2.269 150 F HA 0.263 4.795 4.527 0.008 0.000 0.301 150 F C 2.151 177.936 175.800 -0.025 0.000 1.082 150 F CA 0.616 58.611 58.000 -0.008 0.000 1.360 150 F CB -1.017 37.870 39.000 -0.188 0.000 1.041 150 F HN 0.636 nan 8.300 nan 0.000 0.512 151 A N 0.669 123.039 122.820 -0.749 0.000 1.969 151 A HA -0.144 4.181 4.320 0.009 0.000 0.218 151 A C 2.027 179.496 177.584 -0.193 0.000 1.169 151 A CA 1.673 53.437 52.037 -0.455 0.000 0.635 151 A CB -0.906 17.768 19.000 -0.544 0.000 0.810 151 A HN 0.452 nan 8.150 nan 0.000 0.445 152 D N -1.030 119.250 120.400 -0.199 0.000 2.097 152 D HA -0.162 4.483 4.640 0.009 0.000 0.195 152 D C 1.650 177.832 176.300 -0.197 0.000 0.989 152 D CA 1.500 55.414 54.000 -0.142 0.000 0.827 152 D CB -0.289 40.354 40.800 -0.261 0.000 0.966 152 D HN 0.605 nan 8.370 nan 0.000 0.456 153 Y N 1.312 121.574 120.300 -0.064 0.000 2.224 153 Y HA -0.123 4.432 4.550 0.009 0.000 0.289 153 Y C 2.251 178.118 175.900 -0.054 0.000 1.146 153 Y CA 0.961 59.021 58.100 -0.066 0.000 1.182 153 Y CB -0.671 37.739 38.460 -0.084 0.000 0.983 153 Y HN 0.030 nan 8.280 nan 0.000 0.524 154 N N -0.091 118.664 118.700 0.092 0.000 2.106 154 N HA -0.193 4.553 4.740 0.009 0.000 0.188 154 N C 1.891 177.376 175.510 -0.043 0.000 1.029 154 N CA 0.853 53.921 53.050 0.030 0.000 0.848 154 N CB -0.195 38.312 38.487 0.033 0.000 1.007 154 N HN 0.187 nan 8.380 nan 0.000 0.423 155 L N 1.343 122.510 121.223 -0.094 0.000 2.012 155 L HA -0.116 4.229 4.340 0.009 0.000 0.210 155 L C 2.122 178.945 176.870 -0.079 0.000 1.073 155 L CA 1.299 56.029 54.840 -0.184 0.000 0.748 155 L CB -0.966 40.977 42.059 -0.193 0.000 0.891 155 L HN 0.269 nan 8.230 nan 0.000 0.431 156 L N -0.073 121.140 121.223 -0.016 0.000 2.013 156 L HA -0.276 4.070 4.340 0.009 0.000 0.212 156 L C 2.198 179.065 176.870 -0.005 0.000 1.073 156 L CA 2.453 57.272 54.840 -0.034 0.000 0.753 156 L CB -1.053 40.941 42.059 -0.109 0.000 0.890 156 L HN 0.555 nan 8.230 nan 0.000 0.432 157 D N -1.213 119.197 120.400 0.017 0.000 2.097 157 D HA -0.247 4.398 4.640 0.009 0.000 0.195 157 D C 2.181 178.487 176.300 0.009 0.000 0.989 157 D CA 1.467 55.495 54.000 0.046 0.000 0.827 157 D CB -0.191 40.649 40.800 0.068 0.000 0.966 157 D HN 0.308 nan 8.370 nan 0.000 0.456 158 L N 0.185 121.388 121.223 -0.034 0.000 2.013 158 L HA -0.140 4.205 4.340 0.009 0.000 0.212 158 L C 2.115 179.009 176.870 0.041 0.000 1.073 158 L CA 1.622 56.439 54.840 -0.039 0.000 0.753 158 L CB -0.462 41.500 42.059 -0.160 0.000 0.890 158 L HN 0.221 nan 8.230 nan 0.000 0.432 159 L N -1.608 119.602 121.223 -0.021 0.000 2.109 159 L HA -0.191 4.155 4.340 0.009 0.000 0.207 159 L C 2.467 179.386 176.870 0.083 0.000 1.086 159 L CA 0.914 55.768 54.840 0.023 0.000 0.760 159 L CB -0.511 41.556 42.059 0.014 0.000 0.910 159 L HN 0.306 nan 8.230 nan 0.000 0.437 160 L N 0.209 121.470 121.223 0.063 0.000 2.056 160 L HA -0.192 4.153 4.340 0.009 0.000 0.207 160 L C 2.558 179.472 176.870 0.074 0.000 1.078 160 L CA 1.364 56.251 54.840 0.077 0.000 0.749 160 L CB -0.415 41.699 42.059 0.092 0.000 0.901 160 L HN 0.331 nan 8.230 nan 0.000 0.433 161 I N -3.620 116.966 120.570 0.027 0.000 2.546 161 I HA -0.209 3.966 4.170 0.009 0.000 0.255 161 I C 2.142 178.221 176.117 -0.063 0.000 1.163 161 I CA 1.365 62.632 61.300 -0.055 0.000 1.457 161 I CB -0.629 37.217 38.000 -0.257 0.000 1.092 161 I HN 0.174 nan 8.210 nan 0.000 0.434 162 H N 1.047 120.107 119.070 -0.017 0.000 2.462 162 H HA 0.036 4.595 4.556 0.004 0.000 0.292 162 H C 2.057 177.453 175.328 0.113 0.000 1.049 162 H CA 1.058 57.159 56.048 0.089 0.000 1.334 162 H CB 0.081 29.898 29.762 0.092 0.000 1.404 162 H HN 0.303 nan 8.280 nan 0.000 0.544 163 E N 0.152 120.457 120.200 0.176 0.000 2.208 163 E HA -0.076 4.279 4.350 0.009 0.000 0.193 163 E C 2.113 178.778 176.600 0.110 0.000 0.988 163 E CA 0.402 56.884 56.400 0.138 0.000 0.828 163 E CB 0.139 29.904 29.700 0.110 0.000 0.763 163 E HN 0.292 nan 8.360 nan 0.000 0.478 164 V N 0.888 120.859 119.914 0.094 0.000 2.535 164 V HA -0.170 3.955 4.120 0.009 0.000 0.246 164 V C 2.370 178.519 176.094 0.091 0.000 1.045 164 V CA 0.956 63.303 62.300 0.078 0.000 1.058 164 V CB -0.309 31.551 31.823 0.061 0.000 0.689 164 V HN 0.172 nan 8.190 nan 0.000 0.461 165 L N 0.624 121.912 121.223 0.107 0.000 2.093 165 L HA 0.215 4.560 4.340 0.009 0.000 0.208 165 L C 1.230 178.175 176.870 0.125 0.000 1.085 165 L CA 2.000 56.914 54.840 0.123 0.000 0.755 165 L CB -0.264 41.868 42.059 0.121 0.000 0.904 165 L HN 0.220 nan 8.230 nan 0.000 0.435 166 A N -0.406 122.503 122.820 0.148 0.000 3.082 166 A HA 0.582 4.907 4.320 0.009 0.000 0.328 166 A C -2.551 175.111 177.584 0.130 0.000 1.089 166 A CA -1.139 50.985 52.037 0.146 0.000 0.802 166 A CB -0.288 18.830 19.000 0.197 0.000 1.138 166 A HN 0.071 nan 8.150 nan 0.000 0.474 167 P HA 0.171 nan 4.420 nan 0.000 0.261 167 P C 1.255 178.606 177.300 0.085 0.000 1.165 167 P CA 2.503 65.654 63.100 0.086 0.000 0.759 167 P CB 0.596 32.335 31.700 0.065 0.000 0.772 168 G N 2.628 111.480 108.800 0.087 0.000 2.179 168 G HA2 -0.389 3.576 3.960 0.009 0.000 0.260 168 G HA3 -0.389 3.576 3.960 0.009 0.000 0.260 168 G C 1.192 176.153 174.900 0.101 0.000 0.977 168 G CA 0.229 45.377 45.100 0.080 0.000 0.641 168 G HN 0.705 nan 8.290 nan 0.000 0.533 169 C N -0.474 118.909 119.300 0.138 0.000 2.409 169 C HA 0.253 4.719 4.460 0.009 0.000 0.284 169 C C 2.474 177.612 174.990 0.246 0.000 1.354 169 C CA 1.214 60.343 59.018 0.185 0.000 1.787 169 C CB -1.249 26.626 27.740 0.224 0.000 1.900 169 C HN 0.475 nan 8.230 nan 0.000 0.520 170 L N 0.897 122.250 121.223 0.216 0.000 2.558 170 L HA 0.057 4.402 4.340 0.009 0.000 0.225 170 L C 1.860 178.833 176.870 0.171 0.000 1.128 170 L CA 0.604 55.608 54.840 0.272 0.000 0.868 170 L CB -0.614 41.563 42.059 0.198 0.000 1.006 170 L HN 0.264 nan 8.230 nan 0.000 0.454 171 D N 1.162 121.611 120.400 0.081 0.000 2.263 171 D HA -0.126 4.519 4.640 0.009 0.000 0.208 171 D C 2.004 178.258 176.300 -0.077 0.000 0.971 171 D CA 1.170 55.179 54.000 0.014 0.000 0.867 171 D CB 0.284 41.087 40.800 0.004 0.000 0.929 171 D HN 0.311 nan 8.370 nan 0.000 0.492 172 A N -0.439 122.262 122.820 -0.198 0.000 2.251 172 A HA 0.100 4.425 4.320 0.009 0.000 0.209 172 A C 0.069 177.152 177.584 -0.836 0.000 1.187 172 A CA 0.023 51.737 52.037 -0.537 0.000 0.823 172 A CB -0.140 18.414 19.000 -0.743 0.000 0.846 172 A HN 0.044 nan 8.150 nan 0.000 0.486 173 F N -1.159 118.801 119.950 0.016 0.000 2.691 173 F HA 0.362 4.890 4.527 0.002 0.000 0.371 173 F C -2.171 173.638 175.800 0.015 0.000 1.159 173 F CA -2.242 55.765 58.000 0.012 0.000 1.174 173 F CB 1.492 40.504 39.000 0.019 0.000 1.419 173 F HN -0.055 nan 8.300 nan 0.000 0.514 174 P HA -0.182 nan 4.420 nan 0.000 0.216 174 P C 1.837 179.189 177.300 0.087 0.000 1.153 174 P CA 1.620 64.764 63.100 0.074 0.000 0.858 174 P CB 0.372 32.093 31.700 0.035 0.000 0.789 175 L N -1.760 119.516 121.223 0.090 0.000 2.027 175 L HA -0.147 4.199 4.340 0.009 0.000 0.206 175 L C 2.529 179.447 176.870 0.080 0.000 1.074 175 L CA 1.304 56.180 54.840 0.059 0.000 0.745 175 L CB -1.090 40.981 42.059 0.020 0.000 0.898 175 L HN -0.037 nan 8.230 nan 0.000 0.433 176 L N -0.770 120.510 121.223 0.096 0.000 2.083 176 L HA -0.197 4.148 4.340 0.009 0.000 0.209 176 L C 2.772 179.753 176.870 0.185 0.000 1.083 176 L CA 1.024 55.927 54.840 0.105 0.000 0.752 176 L CB -0.433 41.664 42.059 0.063 0.000 0.899 176 L HN 0.221 nan 8.230 nan 0.000 0.433 177 S N -0.056 115.738 115.700 0.155 0.000 2.348 177 S HA -0.194 4.281 4.470 0.009 0.000 0.221 177 S C 2.180 176.840 174.600 0.099 0.000 1.033 177 S CA 1.330 59.603 58.200 0.122 0.000 1.010 177 S CB -0.349 62.911 63.200 0.101 0.000 0.891 177 S HN 0.511 nan 8.310 nan 0.000 0.442 178 A N 0.404 123.279 122.820 0.091 0.000 1.972 178 A HA -0.137 4.188 4.320 0.009 0.000 0.219 178 A C 1.938 179.569 177.584 0.078 0.000 1.169 178 A CA 1.662 53.737 52.037 0.062 0.000 0.635 178 A CB -0.932 18.096 19.000 0.046 0.000 0.810 178 A HN 0.597 nan 8.150 nan 0.000 0.446 179 Y N 0.672 120.952 120.300 -0.033 0.000 2.097 179 Y HA -0.213 4.343 4.550 0.009 0.000 0.282 179 Y C 2.368 178.239 175.900 -0.048 0.000 1.152 179 Y CA 2.031 60.097 58.100 -0.057 0.000 1.136 179 Y CB -0.564 37.865 38.460 -0.051 0.000 0.975 179 Y HN 0.062 nan 8.280 nan 0.000 0.498 180 V N 0.217 120.130 119.914 -0.002 0.000 2.287 180 V HA -0.306 3.820 4.120 0.009 0.000 0.248 180 V C 2.620 178.652 176.094 -0.103 0.000 1.053 180 V CA 2.075 64.314 62.300 -0.101 0.000 1.027 180 V CB -1.605 30.226 31.823 0.013 0.000 0.646 180 V HN 0.649 nan 8.190 nan 0.000 0.447 181 G N -0.779 107.995 108.800 -0.044 0.000 2.418 181 G HA2 -0.295 3.671 3.960 0.009 0.000 0.217 181 G HA3 -0.295 3.671 3.960 0.009 0.000 0.217 181 G C 1.725 176.586 174.900 -0.066 0.000 1.158 181 G CA 0.969 46.047 45.100 -0.038 0.000 0.771 181 G HN 0.436 nan 8.290 nan 0.000 0.545 182 R N -0.203 120.243 120.500 -0.090 0.000 2.062 182 R HA 0.107 4.452 4.340 0.009 0.000 0.231 182 R C 2.604 178.819 176.300 -0.141 0.000 1.136 182 R CA 1.007 57.041 56.100 -0.109 0.000 0.948 182 R CB -0.346 29.881 30.300 -0.121 0.000 0.845 182 R HN 0.364 nan 8.270 nan 0.000 0.430 183 L N -0.034 121.045 121.223 -0.241 0.000 2.056 183 L HA -0.102 4.243 4.340 0.009 0.000 0.207 183 L C 2.251 179.042 176.870 -0.132 0.000 1.078 183 L CA 1.157 55.859 54.840 -0.231 0.000 0.749 183 L CB -0.324 41.477 42.059 -0.431 0.000 0.901 183 L HN 0.208 nan 8.230 nan 0.000 0.433 184 S N -0.056 115.571 115.700 -0.123 0.000 2.507 184 S HA -0.051 4.425 4.470 0.009 0.000 0.235 184 S C 1.939 176.517 174.600 -0.036 0.000 0.988 184 S CA 0.915 59.075 58.200 -0.066 0.000 0.944 184 S CB -0.061 63.105 63.200 -0.056 0.000 0.762 184 S HN 0.481 nan 8.310 nan 0.000 0.526 185 A N 1.273 124.069 122.820 -0.040 0.000 2.081 185 A HA 0.176 4.502 4.320 0.009 0.000 0.214 185 A C 0.934 178.517 177.584 -0.002 0.000 1.158 185 A CA -0.144 51.882 52.037 -0.018 0.000 0.724 185 A CB -0.077 18.909 19.000 -0.023 0.000 0.826 185 A HN 0.361 nan 8.150 nan 0.000 0.463 186 R N 0.611 121.111 120.500 0.001 0.000 2.494 186 R HA 0.035 4.380 4.340 0.009 0.000 0.291 186 R C -1.799 174.523 176.300 0.037 0.000 0.953 186 R CA -0.663 55.454 56.100 0.027 0.000 1.098 186 R CB -0.106 30.221 30.300 0.044 0.000 0.911 186 R HN 0.197 nan 8.270 nan 0.000 0.407 187 P HA -0.297 nan 4.420 nan 0.000 0.216 187 P C 0.489 177.822 177.300 0.056 0.000 1.167 187 P CA 1.655 64.780 63.100 0.041 0.000 0.933 187 P CB 0.176 31.898 31.700 0.038 0.000 0.793 188 K N -1.398 119.041 120.400 0.064 0.000 2.097 188 K HA -0.132 4.193 4.320 0.009 0.000 0.206 188 K C 2.031 178.698 176.600 0.112 0.000 1.049 188 K CA 1.045 57.380 56.287 0.080 0.000 0.933 188 K CB -0.840 31.700 32.500 0.066 0.000 0.717 188 K HN 0.049 nan 8.250 nan 0.000 0.442 189 L N 1.912 123.197 121.223 0.103 0.000 2.109 189 L HA -0.108 4.238 4.340 0.009 0.000 0.207 189 L C 2.207 179.146 176.870 0.114 0.000 1.086 189 L CA 1.743 56.662 54.840 0.131 0.000 0.760 189 L CB -0.363 41.763 42.059 0.111 0.000 0.910 189 L HN 0.013 nan 8.230 nan 0.000 0.437 190 K N -0.663 119.776 120.400 0.065 0.000 2.026 190 K HA -0.152 4.173 4.320 0.009 0.000 0.208 190 K C 1.996 178.619 176.600 0.038 0.000 1.048 190 K CA 1.350 57.656 56.287 0.031 0.000 0.929 190 K CB -0.214 32.298 32.500 0.021 0.000 0.713 190 K HN 0.395 nan 8.250 nan 0.000 0.439 191 A N 0.728 123.590 122.820 0.069 0.000 1.902 191 A HA -0.171 4.154 4.320 0.009 0.000 0.217 191 A C 2.000 179.642 177.584 0.096 0.000 1.181 191 A CA 1.411 53.491 52.037 0.072 0.000 0.623 191 A CB -0.823 18.227 19.000 0.083 0.000 0.818 191 A HN 0.540 nan 8.150 nan 0.000 0.443 192 F N 0.638 120.587 119.950 -0.001 0.000 2.102 192 F HA -0.107 4.425 4.527 0.008 0.000 0.298 192 F C 1.834 177.601 175.800 -0.056 0.000 1.105 192 F CA 1.645 59.648 58.000 0.005 0.000 1.239 192 F CB -0.347 38.664 39.000 0.020 0.000 0.991 192 F HN 0.128 nan 8.300 nan 0.000 0.474 193 L N -0.152 120.902 121.223 -0.281 0.000 2.191 193 L HA -0.141 4.205 4.340 0.009 0.000 0.212 193 L C 2.456 179.207 176.870 -0.198 0.000 1.103 193 L CA 1.030 55.551 54.840 -0.532 0.000 0.769 193 L CB -0.937 40.908 42.059 -0.356 0.000 0.908 193 L HN 0.283 nan 8.230 nan 0.000 0.438 194 A N -0.745 122.015 122.820 -0.101 0.000 2.238 194 A HA 0.072 4.397 4.320 0.009 0.000 0.210 194 A C 1.280 178.848 177.584 -0.025 0.000 1.179 194 A CA 0.283 52.304 52.037 -0.027 0.000 0.827 194 A CB -0.163 18.832 19.000 -0.008 0.000 0.856 194 A HN 0.389 nan 8.150 nan 0.000 0.488 195 S N -0.307 115.352 115.700 -0.069 0.000 2.580 195 S HA 0.349 4.824 4.470 0.009 0.000 0.274 195 S C -1.793 172.784 174.600 -0.038 0.000 1.329 195 S CA -0.911 57.262 58.200 -0.045 0.000 1.036 195 S CB 0.971 64.149 63.200 -0.036 0.000 0.919 195 S HN 0.031 nan 8.310 nan 0.000 0.515 196 P HA -0.137 nan 4.420 nan 0.000 0.217 196 P C 1.358 178.654 177.300 -0.007 0.000 1.148 196 P CA 1.209 64.304 63.100 -0.009 0.000 0.828 196 P CB 0.046 31.745 31.700 -0.002 0.000 0.783 197 E N -1.951 118.252 120.200 0.004 0.000 2.130 197 E HA -0.253 4.102 4.350 0.009 0.000 0.196 197 E C 1.709 178.338 176.600 0.047 0.000 0.998 197 E CA 1.148 57.579 56.400 0.052 0.000 0.806 197 E CB -0.287 29.487 29.700 0.123 0.000 0.738 197 E HN 0.282 nan 8.360 nan 0.000 0.459 198 Y N -0.602 119.551 120.300 -0.245 0.000 2.314 198 Y HA -0.007 4.548 4.550 0.008 0.000 0.294 198 Y C 1.995 177.815 175.900 -0.133 0.000 1.139 198 Y CA 0.742 58.677 58.100 -0.275 0.000 1.162 198 Y CB -0.133 37.928 38.460 -0.665 0.000 1.121 198 Y HN -0.160 nan 8.280 nan 0.000 0.529 199 V N 1.499 121.389 119.914 -0.039 0.000 2.392 199 V HA -0.299 3.826 4.120 0.009 0.000 0.249 199 V C 1.260 177.290 176.094 -0.108 0.000 1.059 199 V CA 2.127 64.381 62.300 -0.076 0.000 1.051 199 V CB -0.681 31.147 31.823 0.008 0.000 0.658 199 V HN 0.461 nan 8.190 nan 0.000 0.455 200 N N 0.046 118.702 118.700 -0.073 0.000 2.434 200 N HA 0.115 4.860 4.740 0.009 0.000 0.196 200 N C -0.141 175.330 175.510 -0.064 0.000 1.183 200 N CA 0.224 53.241 53.050 -0.056 0.000 0.849 200 N CB 0.214 38.685 38.487 -0.027 0.000 0.992 200 N HN 0.296 nan 8.380 nan 0.000 0.460 201 L N 2.137 123.294 121.223 -0.110 0.000 2.322 201 L HA 0.455 4.801 4.340 0.009 0.000 0.281 201 L C -2.100 174.690 176.870 -0.133 0.000 1.014 201 L CA -2.186 52.598 54.840 -0.093 0.000 0.815 201 L CB 1.854 43.870 42.059 -0.072 0.000 1.247 201 L HN -0.076 nan 8.230 nan 0.000 0.421 202 P HA 0.210 nan 4.420 nan 0.000 0.274 202 P C 1.005 178.260 177.300 -0.076 0.000 1.237 202 P CA -0.238 62.808 63.100 -0.089 0.000 0.793 202 P CB 1.254 32.910 31.700 -0.073 0.000 0.977 203 I N 0.618 121.148 120.570 -0.067 0.000 2.179 203 I HA -0.222 3.953 4.170 0.009 0.000 0.242 203 I C 0.966 177.115 176.117 0.053 0.000 1.088 203 I CA 1.656 62.950 61.300 -0.010 0.000 1.357 203 I CB -0.497 37.513 38.000 0.017 0.000 1.051 203 I HN 0.442 nan 8.210 nan 0.000 0.409 204 N N -0.646 118.057 118.700 0.004 0.000 2.531 204 N HA 0.387 5.133 4.740 0.009 0.000 0.290 204 N C 0.606 176.108 175.510 -0.013 0.000 1.257 204 N CA -0.141 52.921 53.050 0.021 0.000 0.863 204 N CB 1.142 39.529 38.487 -0.167 0.000 1.320 204 N HN -0.019 nan 8.380 nan 0.000 0.538 205 G N -0.692 108.150 108.800 0.070 0.000 3.042 205 G HA2 -0.099 3.866 3.960 0.009 0.000 0.212 205 G HA3 -0.099 3.866 3.960 0.009 0.000 0.212 205 G C 0.416 175.294 174.900 -0.037 0.000 1.166 205 G CA 0.034 45.133 45.100 -0.002 0.000 0.767 205 G HN 0.671 nan 8.290 nan 0.000 0.546 206 N N -0.400 118.230 118.700 -0.117 0.000 2.234 206 N HA 0.199 4.944 4.740 0.009 0.000 0.227 206 N C 1.433 176.812 175.510 -0.219 0.000 1.151 206 N CA 0.202 53.154 53.050 -0.162 0.000 0.865 206 N CB 0.099 38.456 38.487 -0.217 0.000 1.066 206 N HN 0.266 nan 8.380 nan 0.000 0.515 207 G N 0.294 108.972 108.800 -0.203 0.000 2.220 207 G HA2 -0.343 3.622 3.960 0.009 0.000 0.269 207 G HA3 -0.343 3.622 3.960 0.009 0.000 0.269 207 G C -0.143 174.592 174.900 -0.276 0.000 0.977 207 G CA 0.616 45.597 45.100 -0.197 0.000 0.634 207 G HN 0.505 nan 8.290 nan 0.000 0.539 208 K N 0.629 120.785 120.400 -0.407 0.000 2.098 208 K HA 0.612 4.937 4.320 0.009 0.000 0.261 208 K C 0.560 176.874 176.600 -0.477 0.000 0.987 208 K CA 0.021 55.949 56.287 -0.598 0.000 0.916 208 K CB 0.954 32.901 32.500 -0.921 0.000 1.039 208 K HN 0.709 nan 8.250 nan 0.000 0.455 209 Q N 0.000 119.546 119.800 -0.423 0.000 2.315 209 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 209 Q CA 0.000 55.713 55.803 -0.150 0.000 1.022 209 Q CB 0.000 28.693 28.738 -0.075 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481