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 2j8h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPHFKEELR NLNVRYQSNA TLVCKVTGHP KPIVKWYRQG KEIIADGLKY DATA SEQUENCE RIQEFKGGYH QLIIASVTDD DATVYQVRAT NQGGSVSGTA SLEVEVPAKI DATA SEQUENCE HLPKTLEGMG AVHALRGEVV SIKIPFSGKP DPVITWQKGQ DLIDNNGHYQ DATA SEQUENCE VIVTRSFTSL VFPNGVERKD AGFYVVCAKN RFGIDQKTVE LDVAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 A N 3.328 126.126 122.820 -0.037 0.000 2.466 2 A HA 0.481 4.801 4.320 -0.001 0.000 0.238 2 A C -2.331 175.205 177.584 -0.081 0.000 1.074 2 A CA -0.419 51.587 52.037 -0.051 0.000 0.774 2 A CB -1.006 17.972 19.000 -0.038 0.000 1.015 2 A HN 0.123 nan 8.150 nan 0.000 0.498 3 P HA 0.332 nan 4.420 nan 0.000 0.269 3 P C -0.706 176.501 177.300 -0.154 0.000 1.209 3 P CA 0.578 63.567 63.100 -0.184 0.000 0.776 3 P CB 0.486 32.038 31.700 -0.246 0.000 0.876 4 H N 0.792 119.648 119.070 -0.356 0.000 2.996 4 H HA 0.494 5.050 4.556 -0.001 0.000 0.368 4 H C -1.431 173.636 175.328 -0.435 0.000 1.185 4 H CA -0.768 55.099 56.048 -0.302 0.000 1.160 4 H CB 0.682 30.353 29.762 -0.152 0.000 1.820 4 H HN 0.151 nan 8.280 nan 0.000 0.547 5 F N 4.502 124.125 119.950 -0.545 0.000 2.377 5 F HA 0.186 4.712 4.527 -0.001 0.000 0.360 5 F C 1.465 176.994 175.800 -0.450 0.000 1.147 5 F CA -0.470 57.295 58.000 -0.390 0.000 1.170 5 F CB 0.941 39.767 39.000 -0.290 0.000 1.339 5 F HN 0.555 nan 8.300 nan 0.000 0.552 6 K N 1.987 122.352 120.400 -0.059 0.000 2.097 6 K HA -0.045 4.274 4.320 -0.001 0.000 0.205 6 K C -0.183 176.443 176.600 0.044 0.000 1.050 6 K CA 1.426 57.742 56.287 0.048 0.000 0.938 6 K CB 0.179 32.700 32.500 0.036 0.000 0.718 6 K HN 0.554 nan 8.250 nan 0.000 0.442 7 E N 1.117 121.352 120.200 0.057 0.000 2.220 7 E HA 0.155 4.505 4.350 -0.001 0.000 0.256 7 E C -1.155 175.497 176.600 0.087 0.000 0.881 7 E CA -0.420 56.025 56.400 0.075 0.000 0.766 7 E CB 1.771 31.527 29.700 0.095 0.000 1.187 7 E HN 0.199 nan 8.360 nan 0.000 0.419 8 E N 2.125 122.341 120.200 0.026 0.000 2.374 8 E HA 0.222 4.572 4.350 -0.001 0.000 0.260 8 E C 0.006 176.566 176.600 -0.067 0.000 1.101 8 E CA -0.498 55.853 56.400 -0.082 0.000 0.907 8 E CB 1.137 30.777 29.700 -0.099 0.000 1.014 8 E HN 0.284 nan 8.360 nan 0.000 0.427 9 L N 2.116 123.249 121.223 -0.151 0.000 2.514 9 L HA 0.032 4.371 4.340 -0.001 0.000 0.280 9 L C 0.649 177.515 176.870 -0.008 0.000 1.223 9 L CA 0.623 55.439 54.840 -0.040 0.000 0.864 9 L CB 0.130 42.158 42.059 -0.051 0.000 1.118 9 L HN 0.359 nan 8.230 nan 0.000 0.494 10 R N 2.283 122.802 120.500 0.032 0.000 2.407 10 R HA 0.249 4.589 4.340 -0.001 0.000 0.303 10 R C -0.412 175.912 176.300 0.039 0.000 0.981 10 R CA -1.035 55.083 56.100 0.030 0.000 0.905 10 R CB 1.031 31.352 30.300 0.036 0.000 1.099 10 R HN 0.534 nan 8.270 nan 0.000 0.459 11 N N 2.320 121.043 118.700 0.038 0.000 2.407 11 N HA 0.045 4.785 4.740 -0.001 0.000 0.250 11 N C -0.573 174.965 175.510 0.045 0.000 1.236 11 N CA 0.568 53.648 53.050 0.050 0.000 0.879 11 N CB 0.505 39.020 38.487 0.048 0.000 1.088 11 N HN 0.333 nan 8.380 nan 0.000 0.450 12 L N 1.885 123.138 121.223 0.049 0.000 2.354 12 L HA 0.446 4.786 4.340 -0.001 0.000 0.269 12 L C -0.397 176.500 176.870 0.044 0.000 1.005 12 L CA -0.873 53.988 54.840 0.034 0.000 0.819 12 L CB 1.694 43.760 42.059 0.011 0.000 1.311 12 L HN 0.379 nan 8.230 nan 0.000 0.423 13 N N 1.259 119.981 118.700 0.037 0.000 2.491 13 N HA 0.557 5.297 4.740 -0.001 0.000 0.274 13 N C -1.343 174.171 175.510 0.005 0.000 1.023 13 N CA -0.252 52.821 53.050 0.039 0.000 0.902 13 N CB 2.286 40.815 38.487 0.069 0.000 1.267 13 N HN 0.138 nan 8.380 nan 0.000 0.503 14 V N 1.594 121.500 119.914 -0.013 0.000 2.680 14 V HA 0.489 4.608 4.120 -0.001 0.000 0.309 14 V C 0.150 176.206 176.094 -0.063 0.000 1.052 14 V CA -0.890 61.388 62.300 -0.036 0.000 0.908 14 V CB 1.914 33.718 31.823 -0.031 0.000 1.001 14 V HN 0.520 nan 8.190 nan 0.000 0.431 15 R N 2.767 123.218 120.500 -0.083 0.000 2.537 15 R HA 0.137 4.476 4.340 -0.001 0.000 0.280 15 R C -0.497 175.796 176.300 -0.012 0.000 1.058 15 R CA -0.176 55.869 56.100 -0.092 0.000 1.057 15 R CB -0.029 30.217 30.300 -0.091 0.000 0.973 15 R HN 0.671 nan 8.270 nan 0.000 0.438 16 Y N 4.037 124.269 120.300 -0.113 0.000 2.987 16 Y HA -0.241 4.309 4.550 -0.001 0.000 0.339 16 Y C 0.565 176.430 175.900 -0.058 0.000 1.272 16 Y CA 2.008 60.067 58.100 -0.069 0.000 1.562 16 Y CB 0.252 38.679 38.460 -0.055 0.000 1.253 16 Y HN 0.934 nan 8.280 nan 0.000 0.604 17 Q N 1.179 120.651 119.800 -0.546 0.000 2.324 17 Q HA -0.263 4.076 4.340 -0.001 0.000 0.200 17 Q C 0.132 175.990 176.000 -0.237 0.000 0.645 17 Q CA 1.130 56.642 55.803 -0.485 0.000 1.377 17 Q CB -1.553 26.835 28.738 -0.583 0.000 1.486 17 Q HN 0.663 nan 8.270 nan 0.000 0.796 18 S N 0.630 116.234 115.700 -0.161 0.000 2.655 18 S HA 0.381 4.851 4.470 -0.001 0.000 0.265 18 S C 0.158 174.693 174.600 -0.109 0.000 1.240 18 S CA -0.753 57.379 58.200 -0.112 0.000 0.986 18 S CB 0.657 63.808 63.200 -0.081 0.000 0.985 18 S HN 0.186 nan 8.310 nan 0.000 0.562 19 N N 1.181 119.824 118.700 -0.094 0.000 2.479 19 N HA 0.542 5.282 4.740 -0.001 0.000 0.285 19 N C -0.693 174.765 175.510 -0.087 0.000 1.075 19 N CA -0.287 52.706 53.050 -0.096 0.000 0.967 19 N CB 1.163 39.597 38.487 -0.088 0.000 1.137 19 N HN 0.646 nan 8.380 nan 0.000 0.472 20 A N 1.297 124.058 122.820 -0.099 0.000 2.292 20 A HA 0.648 4.968 4.320 -0.001 0.000 0.319 20 A C -0.337 177.174 177.584 -0.121 0.000 1.206 20 A CA -0.433 51.544 52.037 -0.101 0.000 0.835 20 A CB 0.404 19.335 19.000 -0.114 0.000 1.164 20 A HN 0.510 nan 8.150 nan 0.000 0.505 21 T N 3.231 117.727 114.554 -0.097 0.000 2.809 21 T HA 0.517 4.866 4.350 -0.001 0.000 0.284 21 T C -0.788 173.869 174.700 -0.072 0.000 0.992 21 T CA -0.176 61.866 62.100 -0.095 0.000 0.957 21 T CB 0.579 69.414 68.868 -0.056 0.000 0.942 21 T HN 0.358 nan 8.240 nan 0.000 0.439 22 L N 3.984 125.145 121.223 -0.104 0.000 2.296 22 L HA 0.703 5.043 4.340 -0.001 0.000 0.286 22 L C -0.327 176.631 176.870 0.145 0.000 1.023 22 L CA -0.502 54.343 54.840 0.008 0.000 0.812 22 L CB 1.565 43.622 42.059 -0.003 0.000 1.223 22 L HN 0.403 nan 8.230 nan 0.000 0.421 23 V N 1.477 121.521 119.914 0.218 0.000 2.789 23 V HA 0.806 4.926 4.120 -0.001 0.000 0.311 23 V C -0.305 175.972 176.094 0.305 0.000 1.073 23 V CA -0.742 61.731 62.300 0.288 0.000 0.921 23 V CB 1.980 33.916 31.823 0.189 0.000 1.009 23 V HN 1.009 nan 8.190 nan 0.000 0.426 24 C N 2.031 121.556 119.300 0.374 0.000 3.318 24 C HA 0.873 5.333 4.460 -0.001 0.000 0.322 24 C C -1.028 174.140 174.990 0.296 0.000 1.398 24 C CA -1.117 58.072 59.018 0.285 0.000 1.339 24 C CB 1.808 29.679 27.740 0.219 0.000 1.668 24 C HN 1.011 nan 8.230 nan 0.000 0.462 25 K N 1.325 121.828 120.400 0.172 0.000 2.426 25 K HA 0.737 5.056 4.320 -0.001 0.000 0.254 25 K C -1.611 174.991 176.600 0.003 0.000 0.936 25 K CA -0.348 55.907 56.287 -0.053 0.000 0.801 25 K CB 1.949 34.246 32.500 -0.338 0.000 1.139 25 K HN 0.736 nan 8.250 nan 0.000 0.424 26 V N 3.179 123.079 119.914 -0.023 0.000 2.513 26 V HA 0.433 4.552 4.120 -0.001 0.000 0.299 26 V C 0.055 176.061 176.094 -0.145 0.000 1.035 26 V CA -0.605 61.609 62.300 -0.144 0.000 0.889 26 V CB 1.718 33.446 31.823 -0.158 0.000 0.988 26 V HN 1.000 nan 8.190 nan 0.000 0.440 27 T N 0.534 114.984 114.554 -0.172 0.000 2.942 27 T HA 0.965 5.315 4.350 -0.001 0.000 0.289 27 T C -0.089 174.472 174.700 -0.231 0.000 1.044 27 T CA -0.317 61.677 62.100 -0.178 0.000 1.023 27 T CB 2.007 70.806 68.868 -0.115 0.000 1.123 27 T HN 1.676 nan 8.240 nan 0.000 0.512 28 G N 0.428 109.012 108.800 -0.360 0.000 2.337 28 G HA2 0.404 4.363 3.960 -0.001 0.000 0.310 28 G HA3 0.404 4.363 3.960 -0.001 0.000 0.310 28 G C -2.034 172.559 174.900 -0.512 0.000 1.534 28 G CA -1.009 43.887 45.100 -0.341 0.000 0.982 28 G HN 1.017 nan 8.290 nan 0.000 0.672 29 H N 0.574 119.627 119.070 -0.029 0.000 2.782 29 H HA 0.483 5.039 4.556 -0.001 0.000 0.347 29 H C -2.390 172.925 175.328 -0.021 0.000 1.038 29 H CA -1.114 54.922 56.048 -0.020 0.000 1.255 29 H CB 2.079 31.831 29.762 -0.017 0.000 1.623 29 H HN 0.349 nan 8.280 nan 0.000 0.525 30 P HA -0.009 nan 4.420 nan 0.000 0.271 30 P C 0.166 177.493 177.300 0.046 0.000 1.233 30 P CA -0.351 62.807 63.100 0.097 0.000 0.789 30 P CB 1.076 32.806 31.700 0.051 0.000 0.951 31 K N 2.355 122.791 120.400 0.059 0.000 2.437 31 K HA 0.023 4.343 4.320 -0.001 0.000 0.277 31 K C -2.097 174.499 176.600 -0.006 0.000 1.073 31 K CA -0.873 55.425 56.287 0.018 0.000 1.105 31 K CB -0.682 31.849 32.500 0.052 0.000 0.881 31 K HN 0.278 nan 8.250 nan 0.000 0.475 32 P HA 0.039 nan 4.420 nan 0.000 0.271 32 P C -0.549 176.719 177.300 -0.054 0.000 1.218 32 P CA 0.058 63.111 63.100 -0.078 0.000 0.780 32 P CB 0.550 32.154 31.700 -0.161 0.000 0.901 33 I N 1.830 122.363 120.570 -0.061 0.000 2.385 33 I HA 0.262 4.431 4.170 -0.001 0.000 0.294 33 I C -0.120 175.924 176.117 -0.122 0.000 0.988 33 I CA -0.740 60.531 61.300 -0.047 0.000 1.265 33 I CB 1.333 39.323 38.000 -0.018 0.000 1.388 33 I HN -0.028 nan 8.210 nan 0.000 0.480 34 V N 6.730 126.546 119.914 -0.163 0.000 2.555 34 V HA 0.445 4.564 4.120 -0.001 0.000 0.302 34 V C -0.133 175.852 176.094 -0.182 0.000 1.038 34 V CA -0.725 61.398 62.300 -0.295 0.000 0.887 34 V CB 1.969 33.397 31.823 -0.658 0.000 0.991 34 V HN 0.670 nan 8.190 nan 0.000 0.434 35 K N 2.830 123.100 120.400 -0.217 0.000 2.385 35 K HA 0.588 4.907 4.320 -0.001 0.000 0.248 35 K C -1.773 174.617 176.600 -0.349 0.000 0.955 35 K CA -0.593 55.575 56.287 -0.199 0.000 0.816 35 K CB 2.625 35.029 32.500 -0.159 0.000 1.250 35 K HN 0.553 nan 8.250 nan 0.000 0.434 36 W N 0.966 122.064 121.300 -0.336 0.000 2.761 36 W HA 0.456 5.115 4.660 -0.001 0.000 0.340 36 W C -0.889 175.343 176.519 -0.477 0.000 1.072 36 W CA -0.337 56.889 57.345 -0.198 0.000 1.215 36 W CB 1.156 30.556 29.460 -0.100 0.000 1.420 36 W HN 0.404 nan 8.180 nan 0.000 0.519 37 Y N 0.826 121.287 120.300 0.268 0.000 2.524 37 Y HA 0.486 5.036 4.550 -0.001 0.000 0.347 37 Y C -0.218 175.752 175.900 0.117 0.000 1.005 37 Y CA -1.691 56.481 58.100 0.120 0.000 1.025 37 Y CB 2.054 40.541 38.460 0.045 0.000 1.275 37 Y HN 0.251 nan 8.280 nan 0.000 0.460 38 R N 2.070 122.640 120.500 0.116 0.000 2.310 38 R HA 0.288 4.628 4.340 -0.001 0.000 0.324 38 R C -0.636 175.595 176.300 -0.115 0.000 0.955 38 R CA -0.298 55.703 56.100 -0.165 0.000 0.830 38 R CB 0.588 30.807 30.300 -0.136 0.000 1.154 38 R HN 0.936 nan 8.270 nan 0.000 0.458 39 Q N 2.660 122.351 119.800 -0.181 0.000 2.435 39 Q HA -0.241 4.099 4.340 -0.001 0.000 0.312 39 Q C 0.529 176.511 176.000 -0.031 0.000 1.333 39 Q CA 1.038 56.782 55.803 -0.099 0.000 0.883 39 Q CB -1.196 27.486 28.738 -0.094 0.000 1.170 39 Q HN 1.220 nan 8.270 nan 0.000 0.443 40 G N -0.428 108.374 108.800 0.004 0.000 2.162 40 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.260 40 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.260 40 G C -0.067 174.900 174.900 0.112 0.000 0.976 40 G CA 0.692 45.785 45.100 -0.012 0.000 0.655 40 G HN 0.302 nan 8.290 nan 0.000 0.533 41 K N 0.592 121.092 120.400 0.165 0.000 2.274 41 K HA 0.392 4.711 4.320 -0.001 0.000 0.262 41 K C 0.112 176.822 176.600 0.184 0.000 0.961 41 K CA -0.685 55.700 56.287 0.164 0.000 0.833 41 K CB 1.881 34.419 32.500 0.064 0.000 1.102 41 K HN 0.333 nan 8.250 nan 0.000 0.436 42 E N 3.229 123.509 120.200 0.133 0.000 2.414 42 E HA -0.005 4.344 4.350 -0.001 0.000 0.263 42 E C -0.647 175.839 176.600 -0.190 0.000 1.000 42 E CA -0.084 56.176 56.400 -0.233 0.000 0.914 42 E CB 0.536 30.082 29.700 -0.257 0.000 0.948 42 E HN 0.388 nan 8.360 nan 0.000 0.444 43 I N 5.605 126.020 120.570 -0.260 0.000 2.352 43 I HA 0.086 4.255 4.170 -0.001 0.000 0.290 43 I C -0.139 175.854 176.117 -0.206 0.000 1.036 43 I CA -0.476 60.646 61.300 -0.298 0.000 1.336 43 I CB 0.658 38.400 38.000 -0.429 0.000 1.407 43 I HN 0.382 nan 8.210 nan 0.000 0.497 44 I N 6.433 126.914 120.570 -0.149 0.000 2.304 44 I HA 0.286 4.456 4.170 -0.001 0.000 0.291 44 I C 0.796 176.898 176.117 -0.024 0.000 1.018 44 I CA -0.453 60.808 61.300 -0.065 0.000 1.260 44 I CB 0.939 38.921 38.000 -0.030 0.000 1.390 44 I HN 0.539 nan 8.210 nan 0.000 0.475 45 A N 5.697 128.514 122.820 -0.006 0.000 2.511 45 A HA 0.172 4.492 4.320 -0.001 0.000 0.242 45 A C 0.883 178.505 177.584 0.062 0.000 1.069 45 A CA -0.051 52.014 52.037 0.047 0.000 0.763 45 A CB -0.012 19.000 19.000 0.020 0.000 1.001 45 A HN 0.775 nan 8.150 nan 0.000 0.498 46 D N 0.932 121.390 120.400 0.097 0.000 2.441 46 D HA 0.258 4.898 4.640 -0.001 0.000 0.210 46 D C 1.050 177.367 176.300 0.028 0.000 1.102 46 D CA 0.885 54.921 54.000 0.061 0.000 0.840 46 D CB -0.088 40.758 40.800 0.075 0.000 0.990 46 D HN 1.373 nan 8.370 nan 0.000 0.505 47 G N 0.411 109.225 108.800 0.023 0.000 2.217 47 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.246 47 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.246 47 G C 0.644 175.531 174.900 -0.021 0.000 0.990 47 G CA 0.636 45.735 45.100 -0.002 0.000 0.627 47 G HN 0.401 nan 8.290 nan 0.000 0.522 48 L N -1.142 120.062 121.223 -0.031 0.000 3.076 48 L HA 0.493 4.832 4.340 -0.001 0.000 0.173 48 L C 2.275 179.072 176.870 -0.122 0.000 1.343 48 L CA 0.766 55.568 54.840 -0.064 0.000 0.894 48 L CB -0.551 41.475 42.059 -0.055 0.000 1.372 48 L HN 0.017 nan 8.230 nan 0.000 0.565 49 K N -0.043 120.247 120.400 -0.184 0.000 2.057 49 K HA -0.062 4.257 4.320 -0.001 0.000 0.207 49 K C -0.460 175.830 176.600 -0.517 0.000 1.049 49 K CA 1.497 57.540 56.287 -0.406 0.000 0.931 49 K CB -0.141 32.010 32.500 -0.582 0.000 0.714 49 K HN 0.234 nan 8.250 nan 0.000 0.440 50 Y N 0.067 120.332 120.300 -0.058 0.000 2.361 50 Y HA 0.461 5.011 4.550 -0.001 0.000 0.337 50 Y C -0.500 175.343 175.900 -0.096 0.000 0.965 50 Y CA -1.169 56.879 58.100 -0.088 0.000 1.091 50 Y CB 2.057 40.474 38.460 -0.071 0.000 1.182 50 Y HN -0.296 nan 8.280 nan 0.000 0.450 51 R N 3.698 124.215 120.500 0.028 0.000 2.561 51 R HA 0.665 5.005 4.340 -0.001 0.000 0.297 51 R C -1.458 174.787 176.300 -0.093 0.000 0.969 51 R CA -0.755 55.330 56.100 -0.026 0.000 0.879 51 R CB 2.260 32.538 30.300 -0.037 0.000 1.178 51 R HN 0.644 nan 8.270 nan 0.000 0.445 52 I N 2.578 123.101 120.570 -0.079 0.000 2.433 52 I HA 0.322 4.492 4.170 -0.001 0.000 0.292 52 I C -0.375 175.728 176.117 -0.024 0.000 1.001 52 I CA -0.565 60.676 61.300 -0.097 0.000 1.119 52 I CB 1.955 39.939 38.000 -0.026 0.000 1.289 52 I HN 0.400 nan 8.210 nan 0.000 0.438 53 Q N 5.081 124.889 119.800 0.013 0.000 2.389 53 Q HA 0.538 4.877 4.340 -0.001 0.000 0.277 53 Q C -1.320 174.623 176.000 -0.095 0.000 1.082 53 Q CA -0.862 54.887 55.803 -0.089 0.000 0.810 53 Q CB 3.546 32.242 28.738 -0.071 0.000 1.374 53 Q HN 0.528 nan 8.270 nan 0.000 0.422 54 E N 1.541 121.492 120.200 -0.414 0.000 2.340 54 E HA 0.646 4.996 4.350 -0.001 0.000 0.273 54 E C -1.657 174.527 176.600 -0.692 0.000 0.891 54 E CA -0.471 55.698 56.400 -0.385 0.000 0.757 54 E CB 1.428 30.991 29.700 -0.227 0.000 1.231 54 E HN 0.391 nan 8.360 nan 0.000 0.439 55 F N 1.100 121.022 119.950 -0.047 0.000 2.599 55 F HA 0.406 4.933 4.527 -0.000 0.000 0.311 55 F C 0.155 175.994 175.800 0.065 0.000 1.076 55 F CA -1.051 56.963 58.000 0.022 0.000 0.937 55 F CB 1.569 40.589 39.000 0.034 0.000 1.282 55 F HN 0.205 nan 8.300 nan 0.000 0.460 56 K N 0.533 121.084 120.400 0.251 0.000 2.527 56 K HA 0.338 4.658 4.320 -0.001 0.000 0.278 56 K C 0.843 177.600 176.600 0.261 0.000 0.981 56 K CA 1.275 57.672 56.287 0.184 0.000 1.009 56 K CB 0.119 32.702 32.500 0.139 0.000 0.895 56 K HN 0.974 nan 8.250 nan 0.000 0.493 57 G N 1.130 110.032 108.800 0.170 0.000 2.157 57 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.239 57 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.239 57 G C 0.619 175.496 174.900 -0.039 0.000 0.982 57 G CA 0.244 45.422 45.100 0.130 0.000 0.650 57 G HN 1.184 nan 8.290 nan 0.000 0.527 58 G N -1.726 107.072 108.800 -0.004 0.000 2.132 58 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.228 58 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.228 58 G C 0.157 174.995 174.900 -0.105 0.000 1.000 58 G CA 0.476 45.538 45.100 -0.064 0.000 0.693 58 G HN 1.281 nan 8.290 nan 0.000 0.515 59 Y N 1.238 121.560 120.300 0.037 0.000 2.316 59 Y HA 0.623 5.172 4.550 -0.000 0.000 0.331 59 Y C 1.029 176.925 175.900 -0.007 0.000 1.083 59 Y CA -0.267 57.903 58.100 0.117 0.000 1.206 59 Y CB 0.939 39.494 38.460 0.159 0.000 1.195 59 Y HN 0.240 nan 8.280 nan 0.000 0.497 60 H N 3.094 122.444 119.070 0.466 0.000 2.679 60 H HA 0.320 4.876 4.556 -0.001 0.000 0.360 60 H C -1.059 174.619 175.328 0.583 0.000 1.105 60 H CA -0.840 55.501 56.048 0.488 0.000 1.196 60 H CB 2.340 32.357 29.762 0.425 0.000 1.636 60 H HN 0.724 nan 8.280 nan 0.000 0.531 61 Q N 2.288 122.434 119.800 0.576 0.000 2.379 61 Q HA 0.504 4.844 4.340 -0.001 0.000 0.278 61 Q C -1.883 174.020 176.000 -0.162 0.000 1.068 61 Q CA -1.170 54.809 55.803 0.293 0.000 0.816 61 Q CB 2.952 31.829 28.738 0.232 0.000 1.387 61 Q HN 0.368 nan 8.270 nan 0.000 0.413 62 L N 2.852 123.686 121.223 -0.648 0.000 2.333 62 L HA 0.604 4.944 4.340 -0.001 0.000 0.280 62 L C -1.639 174.990 176.870 -0.401 0.000 1.004 62 L CA -0.603 53.734 54.840 -0.839 0.000 0.820 62 L CB 1.607 42.723 42.059 -1.572 0.000 1.247 62 L HN 0.768 nan 8.230 nan 0.000 0.416 63 I N 6.398 126.824 120.570 -0.239 0.000 2.339 63 I HA 0.386 4.555 4.170 -0.001 0.000 0.290 63 I C -0.524 175.523 176.117 -0.117 0.000 0.994 63 I CA -0.373 60.838 61.300 -0.149 0.000 1.191 63 I CB 1.301 39.246 38.000 -0.092 0.000 1.343 63 I HN 0.490 nan 8.210 nan 0.000 0.458 64 I N 5.990 126.481 120.570 -0.131 0.000 2.330 64 I HA 0.455 4.625 4.170 -0.001 0.000 0.289 64 I C 0.554 176.573 176.117 -0.164 0.000 1.001 64 I CA -0.432 60.783 61.300 -0.141 0.000 1.193 64 I CB 1.465 39.400 38.000 -0.109 0.000 1.345 64 I HN 0.608 nan 8.210 nan 0.000 0.461 65 A N 3.891 126.589 122.820 -0.202 0.000 2.388 65 A HA 0.460 4.779 4.320 -0.001 0.000 0.257 65 A C 0.768 178.251 177.584 -0.169 0.000 1.095 65 A CA -0.153 51.783 52.037 -0.167 0.000 0.791 65 A CB 0.243 19.146 19.000 -0.161 0.000 1.029 65 A HN 0.804 nan 8.150 nan 0.000 0.489 66 S N -0.601 115.006 115.700 -0.154 0.000 3.436 66 S HA -0.128 4.341 4.470 -0.001 0.000 0.393 66 S C 0.222 174.716 174.600 -0.176 0.000 0.914 66 S CA 0.469 58.560 58.200 -0.181 0.000 1.317 66 S CB -2.372 60.721 63.200 -0.178 0.000 0.920 66 S HN 2.060 nan 8.310 nan 0.000 0.564 67 V N 0.623 120.452 119.914 -0.141 0.000 2.655 67 V HA 0.719 4.839 4.120 -0.001 0.000 0.300 67 V C 0.793 176.877 176.094 -0.017 0.000 1.044 67 V CA 0.291 62.551 62.300 -0.066 0.000 1.095 67 V CB 1.182 32.989 31.823 -0.026 0.000 0.952 67 V HN 0.766 nan 8.190 nan 0.000 0.485 68 T N -0.179 114.416 114.554 0.068 0.000 2.910 68 T HA 0.409 4.758 4.350 -0.001 0.000 0.287 68 T C 0.557 175.352 174.700 0.160 0.000 1.050 68 T CA 0.202 62.422 62.100 0.201 0.000 1.011 68 T CB 1.573 70.537 68.868 0.160 0.000 1.195 68 T HN 0.695 nan 8.240 nan 0.000 0.540 69 D N -0.301 120.186 120.400 0.145 0.000 2.265 69 D HA -0.146 4.494 4.640 -0.001 0.000 0.208 69 D C 1.479 177.831 176.300 0.087 0.000 0.977 69 D CA 1.319 55.375 54.000 0.093 0.000 0.871 69 D CB -0.307 40.525 40.800 0.053 0.000 0.925 69 D HN 0.733 nan 8.370 nan 0.000 0.485 70 D N -0.599 119.852 120.400 0.086 0.000 2.263 70 D HA -0.132 4.508 4.640 -0.001 0.000 0.208 70 D C 1.029 177.394 176.300 0.109 0.000 0.971 70 D CA 0.996 55.043 54.000 0.079 0.000 0.867 70 D CB 0.031 40.871 40.800 0.067 0.000 0.929 70 D HN 0.179 nan 8.370 nan 0.000 0.492 71 D N -0.157 120.325 120.400 0.137 0.000 2.349 71 D HA 0.070 4.709 4.640 -0.001 0.000 0.215 71 D C 0.265 176.722 176.300 0.263 0.000 1.016 71 D CA 0.174 54.308 54.000 0.223 0.000 0.870 71 D CB 0.165 41.074 40.800 0.182 0.000 0.917 71 D HN 0.194 nan 8.370 nan 0.000 0.524 72 A N 1.060 123.982 122.820 0.170 0.000 2.805 72 A HA 0.411 4.731 4.320 -0.001 0.000 0.301 72 A C 0.445 178.104 177.584 0.125 0.000 1.557 72 A CA 0.151 52.283 52.037 0.159 0.000 1.254 72 A CB 0.084 19.151 19.000 0.111 0.000 1.114 72 A HN 0.041 nan 8.150 nan 0.000 0.553 73 T N 0.432 115.077 114.554 0.151 0.000 2.637 73 T HA 0.407 4.756 4.350 -0.001 0.000 0.303 73 T C -1.099 173.602 174.700 0.001 0.000 1.288 73 T CA 0.018 62.125 62.100 0.012 0.000 1.040 73 T CB 0.788 69.595 68.868 -0.102 0.000 1.644 73 T HN 0.858 nan 8.240 nan 0.000 0.480 74 V N 1.772 121.618 119.914 -0.113 0.000 2.481 74 V HA 0.713 4.832 4.120 -0.001 0.000 0.286 74 V C -1.536 174.413 176.094 -0.242 0.000 1.042 74 V CA -0.215 62.057 62.300 -0.047 0.000 0.928 74 V CB 0.628 32.439 31.823 -0.020 0.000 0.986 74 V HN 0.769 nan 8.190 nan 0.000 0.462 75 Y N 3.926 124.281 120.300 0.091 0.000 2.524 75 Y HA 0.727 5.277 4.550 -0.000 0.000 0.344 75 Y C -0.010 175.964 175.900 0.123 0.000 1.012 75 Y CA -0.772 57.413 58.100 0.142 0.000 1.068 75 Y CB 2.131 40.704 38.460 0.189 0.000 1.249 75 Y HN 0.537 nan 8.280 nan 0.000 0.468 76 Q N 0.859 120.844 119.800 0.309 0.000 2.394 76 Q HA 0.709 5.048 4.340 -0.001 0.000 0.273 76 Q C -1.568 174.557 176.000 0.208 0.000 1.089 76 Q CA -0.904 54.998 55.803 0.166 0.000 0.812 76 Q CB 3.157 31.911 28.738 0.026 0.000 1.353 76 Q HN 0.485 nan 8.270 nan 0.000 0.438 77 V N 1.786 121.651 119.914 -0.082 0.000 2.604 77 V HA 0.682 4.802 4.120 -0.001 0.000 0.305 77 V C -1.343 174.676 176.094 -0.124 0.000 1.043 77 V CA -0.645 61.426 62.300 -0.381 0.000 0.888 77 V CB 1.773 33.036 31.823 -0.933 0.000 0.995 77 V HN 0.723 nan 8.190 nan 0.000 0.429 78 R N 4.804 125.277 120.500 -0.044 0.000 2.599 78 R HA 0.850 5.189 4.340 -0.001 0.000 0.295 78 R C -0.958 175.323 176.300 -0.031 0.000 0.963 78 R CA -0.274 55.866 56.100 0.067 0.000 0.883 78 R CB 1.923 32.306 30.300 0.139 0.000 1.171 78 R HN 0.864 nan 8.270 nan 0.000 0.450 79 A N 2.719 125.504 122.820 -0.058 0.000 2.330 79 A HA 0.605 4.925 4.320 -0.001 0.000 0.313 79 A C -1.101 176.387 177.584 -0.159 0.000 1.124 79 A CA -0.520 51.384 52.037 -0.222 0.000 0.774 79 A CB 1.891 20.590 19.000 -0.502 0.000 1.198 79 A HN 0.665 nan 8.150 nan 0.000 0.465 80 T N 2.735 117.216 114.554 -0.122 0.000 2.916 80 T HA 0.632 4.982 4.350 -0.001 0.000 0.298 80 T C -0.463 174.196 174.700 -0.068 0.000 1.031 80 T CA -0.679 61.374 62.100 -0.077 0.000 0.993 80 T CB 1.470 70.314 68.868 -0.041 0.000 1.045 80 T HN 0.961 nan 8.240 nan 0.000 0.454 81 N N 0.921 119.587 118.700 -0.056 0.000 3.387 81 N HA 0.257 4.997 4.740 -0.001 0.000 0.322 81 N C 0.500 175.997 175.510 -0.023 0.000 1.588 81 N CA -0.844 52.185 53.050 -0.035 0.000 0.778 81 N CB 0.500 38.966 38.487 -0.036 0.000 1.883 81 N HN 0.200 nan 8.380 nan 0.000 0.628 82 Q N -0.933 118.860 119.800 -0.012 0.000 2.436 82 Q HA 0.110 4.449 4.340 -0.001 0.000 0.209 82 Q C 1.267 177.261 176.000 -0.010 0.000 0.965 82 Q CA 1.357 57.156 55.803 -0.008 0.000 0.910 82 Q CB -0.383 28.354 28.738 -0.001 0.000 0.980 82 Q HN 0.865 nan 8.270 nan 0.000 0.491 83 G N 0.067 108.859 108.800 -0.014 0.000 2.777 83 G HA2 0.321 4.281 3.960 -0.001 0.000 0.211 83 G HA3 0.321 4.281 3.960 -0.001 0.000 0.211 83 G C 0.485 175.372 174.900 -0.022 0.000 1.149 83 G CA 0.552 45.643 45.100 -0.015 0.000 0.785 83 G HN 0.473 nan 8.290 nan 0.000 0.536 84 G N -1.702 107.081 108.800 -0.028 0.000 2.336 84 G HA2 0.426 4.386 3.960 -0.001 0.000 0.300 84 G HA3 0.426 4.386 3.960 -0.001 0.000 0.300 84 G C -1.559 173.316 174.900 -0.041 0.000 1.375 84 G CA 0.215 45.297 45.100 -0.030 0.000 0.885 84 G HN 0.646 nan 8.290 nan 0.000 0.599 85 S N -1.565 114.113 115.700 -0.036 0.000 2.541 85 S HA 0.821 5.291 4.470 -0.001 0.000 0.280 85 S C -1.328 173.255 174.600 -0.028 0.000 1.112 85 S CA -0.181 57.994 58.200 -0.041 0.000 0.925 85 S CB 1.800 64.984 63.200 -0.028 0.000 1.067 85 S HN 1.954 nan 8.310 nan 0.000 0.479 86 V N 3.668 123.569 119.914 -0.022 0.000 3.012 86 V HA 0.880 5.000 4.120 -0.001 0.000 0.307 86 V C -0.713 175.473 176.094 0.153 0.000 1.166 86 V CA -0.198 62.128 62.300 0.044 0.000 0.974 86 V CB 2.372 34.223 31.823 0.046 0.000 1.040 86 V HN 1.140 nan 8.190 nan 0.000 0.428 87 S N 3.692 119.476 115.700 0.140 0.000 2.638 87 S HA 0.991 5.461 4.470 -0.001 0.000 0.302 87 S C -0.197 174.380 174.600 -0.038 0.000 1.096 87 S CA -0.143 58.119 58.200 0.103 0.000 0.953 87 S CB 1.920 65.089 63.200 -0.051 0.000 1.107 87 S HN 1.636 nan 8.310 nan 0.000 0.503 88 G N -0.657 107.937 108.800 -0.343 0.000 2.605 88 G HA2 0.667 4.627 3.960 -0.001 0.000 0.296 88 G HA3 0.667 4.627 3.960 -0.001 0.000 0.296 88 G C -1.290 173.454 174.900 -0.260 0.000 1.304 88 G CA -0.715 44.108 45.100 -0.463 0.000 0.941 88 G HN 0.882 nan 8.290 nan 0.000 0.475 89 T N -1.448 113.008 114.554 -0.163 0.000 2.909 89 T HA 0.759 5.108 4.350 -0.001 0.000 0.299 89 T C -0.806 173.892 174.700 -0.004 0.000 1.073 89 T CA 0.131 62.203 62.100 -0.046 0.000 0.999 89 T CB 1.478 70.327 68.868 -0.032 0.000 1.098 89 T HN 1.600 nan 8.240 nan 0.000 0.477 90 A N 2.321 125.190 122.820 0.083 0.000 2.515 90 A HA 0.809 5.129 4.320 -0.001 0.000 0.298 90 A C -0.232 177.455 177.584 0.172 0.000 1.059 90 A CA -0.653 51.445 52.037 0.102 0.000 0.698 90 A CB 1.602 20.664 19.000 0.103 0.000 1.289 90 A HN 1.229 nan 8.150 nan 0.000 0.404 91 S N 0.782 116.564 115.700 0.137 0.000 2.541 91 S HA 0.666 5.135 4.470 -0.001 0.000 0.283 91 S C -0.611 174.094 174.600 0.175 0.000 1.196 91 S CA -0.536 57.764 58.200 0.167 0.000 1.062 91 S CB 1.209 64.471 63.200 0.104 0.000 1.009 91 S HN 1.430 nan 8.310 nan 0.000 0.502 92 L N 2.083 123.452 121.223 0.243 0.000 2.272 92 L HA 0.611 4.951 4.340 -0.001 0.000 0.289 92 L C -0.518 176.441 176.870 0.148 0.000 1.032 92 L CA -0.157 54.787 54.840 0.174 0.000 0.810 92 L CB 0.917 43.099 42.059 0.205 0.000 1.205 92 L HN 0.878 nan 8.230 nan 0.000 0.422 93 E N 3.202 123.464 120.200 0.103 0.000 2.195 93 E HA 0.601 4.950 4.350 -0.001 0.000 0.271 93 E C -1.309 175.335 176.600 0.073 0.000 0.923 93 E CA -0.713 55.744 56.400 0.095 0.000 0.790 93 E CB 2.296 32.053 29.700 0.095 0.000 1.155 93 E HN 0.432 nan 8.360 nan 0.000 0.402 94 V N 3.260 123.217 119.914 0.071 0.000 2.384 94 V HA 0.191 4.310 4.120 -0.001 0.000 0.287 94 V C -0.507 175.593 176.094 0.010 0.000 1.020 94 V CA -0.770 61.559 62.300 0.048 0.000 0.850 94 V CB 1.429 33.305 31.823 0.088 0.000 0.987 94 V HN 0.646 nan 8.190 nan 0.000 0.436 95 E N 3.790 123.928 120.200 -0.104 0.000 2.194 95 E HA 0.505 4.855 4.350 -0.001 0.000 0.284 95 E C -1.090 175.356 176.600 -0.256 0.000 1.035 95 E CA -0.417 55.780 56.400 -0.338 0.000 0.836 95 E CB 1.867 30.999 29.700 -0.946 0.000 1.070 95 E HN 0.433 nan 8.360 nan 0.000 0.401 96 V N 5.172 125.000 119.914 -0.144 0.000 2.409 96 V HA 0.255 4.374 4.120 -0.001 0.000 0.290 96 V C -2.307 173.786 176.094 -0.003 0.000 1.017 96 V CA -2.363 59.869 62.300 -0.113 0.000 0.841 96 V CB 1.422 33.136 31.823 -0.181 0.000 1.003 96 V HN 0.570 nan 8.190 nan 0.000 0.426 97 P HA 0.129 nan 4.420 nan 0.000 0.267 97 P C -0.074 177.271 177.300 0.075 0.000 1.200 97 P CA 0.188 63.358 63.100 0.115 0.000 0.772 97 P CB 0.537 32.285 31.700 0.081 0.000 0.855 98 A N 2.776 125.645 122.820 0.082 0.000 2.520 98 A HA 0.349 4.669 4.320 -0.001 0.000 0.245 98 A C 0.320 177.891 177.584 -0.021 0.000 1.072 98 A CA 0.804 52.858 52.037 0.028 0.000 0.761 98 A CB -0.560 18.431 19.000 -0.014 0.000 1.004 98 A HN 0.460 nan 8.150 nan 0.000 0.499 99 K N 2.244 122.609 120.400 -0.059 0.000 2.543 99 K HA 0.515 4.834 4.320 -0.001 0.000 0.255 99 K C -1.456 174.937 176.600 -0.345 0.000 0.934 99 K CA -0.471 55.699 56.287 -0.194 0.000 0.810 99 K CB 0.993 33.375 32.500 -0.198 0.000 1.315 99 K HN 0.446 nan 8.250 nan 0.000 0.433 100 I N 4.578 124.958 120.570 -0.317 0.000 2.353 100 I HA 0.284 4.454 4.170 -0.001 0.000 0.293 100 I C -0.331 175.589 176.117 -0.329 0.000 0.992 100 I CA -0.528 60.624 61.300 -0.246 0.000 1.268 100 I CB 1.276 39.193 38.000 -0.138 0.000 1.387 100 I HN 0.641 nan 8.210 nan 0.000 0.478 101 H N 7.004 126.119 119.070 0.076 0.000 2.725 101 H HA 0.362 4.918 4.556 -0.001 0.000 0.283 101 H C -0.345 175.017 175.328 0.055 0.000 1.110 101 H CA -0.554 55.527 56.048 0.055 0.000 1.289 101 H CB 1.245 31.034 29.762 0.046 0.000 1.400 101 H HN 0.369 nan 8.280 nan 0.000 0.493 102 L N 4.818 126.121 121.223 0.135 0.000 2.369 102 L HA 0.092 4.431 4.340 -0.001 0.000 0.279 102 L C -0.899 176.028 176.870 0.094 0.000 1.108 102 L CA -1.395 53.507 54.840 0.103 0.000 0.852 102 L CB 0.646 42.751 42.059 0.077 0.000 1.169 102 L HN 0.296 nan 8.230 nan 0.000 0.452 103 P HA -0.080 nan 4.420 nan 0.000 0.215 103 P C -0.350 176.978 177.300 0.047 0.000 1.153 103 P CA 1.352 64.484 63.100 0.054 0.000 0.853 103 P CB 0.274 31.996 31.700 0.036 0.000 0.788 104 K N -0.735 119.694 120.400 0.048 0.000 2.427 104 K HA 0.503 4.822 4.320 -0.001 0.000 0.252 104 K C -0.642 175.989 176.600 0.053 0.000 0.931 104 K CA -0.525 55.790 56.287 0.046 0.000 0.793 104 K CB 2.375 34.900 32.500 0.041 0.000 1.211 104 K HN -0.036 nan 8.250 nan 0.000 0.426 105 T N -0.445 114.142 114.554 0.055 0.000 2.893 105 T HA 0.609 4.958 4.350 -0.001 0.000 0.291 105 T C -1.184 173.555 174.700 0.065 0.000 1.028 105 T CA -0.931 61.206 62.100 0.061 0.000 0.995 105 T CB 1.314 70.217 68.868 0.059 0.000 1.051 105 T HN 0.318 nan 8.240 nan 0.000 0.470 106 L N 2.342 123.611 121.223 0.076 0.000 2.376 106 L HA 0.565 4.904 4.340 -0.001 0.000 0.275 106 L C 0.186 177.107 176.870 0.085 0.000 0.987 106 L CA 0.232 55.122 54.840 0.084 0.000 0.828 106 L CB 0.686 42.810 42.059 0.109 0.000 1.249 106 L HN 0.918 nan 8.230 nan 0.000 0.409 107 E N 4.280 124.523 120.200 0.071 0.000 2.389 107 E HA -0.255 4.095 4.350 -0.001 0.000 0.243 107 E C 1.004 177.644 176.600 0.067 0.000 1.154 107 E CA 1.061 57.501 56.400 0.067 0.000 0.723 107 E CB -1.401 28.346 29.700 0.079 0.000 1.261 107 E HN 1.269 nan 8.360 nan 0.000 0.390 108 G N -0.987 107.849 108.800 0.060 0.000 2.184 108 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.264 108 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.264 108 G C 0.344 175.283 174.900 0.065 0.000 0.975 108 G CA 0.892 46.024 45.100 0.054 0.000 0.642 108 G HN 0.304 nan 8.290 nan 0.000 0.536 109 M N 0.264 119.916 119.600 0.086 0.000 2.602 109 M HA 0.580 5.059 4.480 -0.001 0.000 0.312 109 M C 0.987 177.344 176.300 0.096 0.000 1.181 109 M CA -0.286 55.078 55.300 0.107 0.000 0.910 109 M CB 2.013 34.711 32.600 0.163 0.000 1.723 109 M HN 0.231 nan 8.290 nan 0.000 0.459 110 G N 1.025 109.883 108.800 0.097 0.000 2.630 110 G HA2 0.487 4.447 3.960 -0.001 0.000 0.236 110 G HA3 0.487 4.447 3.960 -0.001 0.000 0.236 110 G C -0.976 173.955 174.900 0.052 0.000 1.248 110 G CA -0.314 44.832 45.100 0.078 0.000 0.844 110 G HN 0.831 nan 8.290 nan 0.000 0.588 111 A N 0.279 123.088 122.820 -0.019 0.000 2.408 111 A HA 0.623 4.943 4.320 -0.001 0.000 0.295 111 A C -0.950 176.433 177.584 -0.335 0.000 1.040 111 A CA -0.448 51.495 52.037 -0.157 0.000 0.707 111 A CB 1.977 20.912 19.000 -0.109 0.000 1.235 111 A HN 1.063 nan 8.150 nan 0.000 0.418 112 V N 4.287 123.964 119.914 -0.395 0.000 2.487 112 V HA 0.449 4.568 4.120 -0.001 0.000 0.298 112 V C -0.930 174.881 176.094 -0.472 0.000 1.028 112 V CA -0.662 61.416 62.300 -0.370 0.000 0.860 112 V CB 1.673 33.403 31.823 -0.155 0.000 0.991 112 V HN 0.886 nan 8.190 nan 0.000 0.427 113 H N 3.740 122.794 119.070 -0.027 0.000 2.595 113 H HA 0.779 5.335 4.556 -0.001 0.000 0.313 113 H C 0.042 175.340 175.328 -0.050 0.000 1.023 113 H CA -0.174 55.851 56.048 -0.037 0.000 1.218 113 H CB 1.854 31.602 29.762 -0.023 0.000 1.403 113 H HN 0.781 nan 8.280 nan 0.000 0.477 114 A N 3.933 126.760 122.820 0.011 0.000 2.384 114 A HA 0.695 5.015 4.320 -0.001 0.000 0.312 114 A C -0.525 177.041 177.584 -0.030 0.000 1.113 114 A CA -0.759 51.254 52.037 -0.039 0.000 0.779 114 A CB 1.363 20.290 19.000 -0.122 0.000 1.307 114 A HN 0.596 nan 8.150 nan 0.000 0.436 115 L N 0.889 122.090 121.223 -0.036 0.000 2.334 115 L HA 0.494 4.834 4.340 -0.001 0.000 0.272 115 L C 0.538 177.379 176.870 -0.047 0.000 1.020 115 L CA -0.849 53.971 54.840 -0.033 0.000 0.812 115 L CB 1.407 43.453 42.059 -0.022 0.000 1.264 115 L HN 0.792 nan 8.230 nan 0.000 0.439 116 R N 0.883 121.359 120.500 -0.040 0.000 2.537 116 R HA 0.098 4.437 4.340 -0.001 0.000 0.281 116 R C 1.046 177.323 176.300 -0.039 0.000 0.988 116 R CA 1.221 57.296 56.100 -0.042 0.000 1.077 116 R CB 0.043 30.327 30.300 -0.027 0.000 0.932 116 R HN 0.987 nan 8.270 nan 0.000 0.409 117 G N 1.775 110.547 108.800 -0.045 0.000 2.199 117 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.254 117 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.254 117 G C 0.107 174.983 174.900 -0.039 0.000 0.982 117 G CA 0.300 45.377 45.100 -0.038 0.000 0.632 117 G HN 0.656 nan 8.290 nan 0.000 0.529 118 E N 0.676 120.847 120.200 -0.049 0.000 2.344 118 E HA 0.387 4.737 4.350 -0.001 0.000 0.270 118 E C 0.406 176.982 176.600 -0.041 0.000 1.021 118 E CA -0.456 55.918 56.400 -0.043 0.000 0.887 118 E CB 0.705 30.375 29.700 -0.050 0.000 0.997 118 E HN 0.136 nan 8.360 nan 0.000 0.429 119 V N 6.312 126.214 119.914 -0.019 0.000 2.352 119 V HA 0.038 4.158 4.120 -0.001 0.000 0.253 119 V C 0.083 176.188 176.094 0.018 0.000 1.083 119 V CA -0.236 62.067 62.300 0.005 0.000 0.993 119 V CB 0.437 32.261 31.823 0.001 0.000 1.111 119 V HN 0.447 nan 8.190 nan 0.000 0.490 120 V N 4.660 124.601 119.914 0.044 0.000 2.546 120 V HA 0.350 4.469 4.120 -0.001 0.000 0.284 120 V C 0.484 176.659 176.094 0.134 0.000 1.050 120 V CA 0.062 62.392 62.300 0.049 0.000 0.981 120 V CB 1.895 33.675 31.823 -0.072 0.000 0.990 120 V HN 0.850 nan 8.190 nan 0.000 0.474 121 S N 5.425 121.160 115.700 0.059 0.000 2.478 121 S HA 0.604 5.074 4.470 -0.001 0.000 0.312 121 S C -0.385 174.233 174.600 0.030 0.000 1.094 121 S CA -0.411 57.810 58.200 0.035 0.000 1.081 121 S CB 1.147 64.355 63.200 0.015 0.000 1.007 121 S HN 0.521 nan 8.310 nan 0.000 0.475 122 I N 3.220 123.800 120.570 0.016 0.000 2.287 122 I HA 0.282 4.452 4.170 -0.001 0.000 0.290 122 I C 0.265 176.484 176.117 0.171 0.000 1.069 122 I CA -0.295 61.052 61.300 0.079 0.000 1.237 122 I CB 0.443 38.498 38.000 0.093 0.000 1.418 122 I HN 0.371 nan 8.210 nan 0.000 0.481 123 K N 7.471 127.954 120.400 0.138 0.000 2.253 123 K HA 0.483 4.802 4.320 -0.001 0.000 0.277 123 K C -0.972 175.747 176.600 0.199 0.000 1.053 123 K CA -0.531 55.843 56.287 0.146 0.000 0.892 123 K CB 0.905 33.367 32.500 -0.063 0.000 1.102 123 K HN 0.464 nan 8.250 nan 0.000 0.469 124 I N 7.140 127.916 120.570 0.343 0.000 2.448 124 I HA 0.292 4.461 4.170 -0.001 0.000 0.281 124 I C -2.408 173.928 176.117 0.366 0.000 1.027 124 I CA -3.020 58.464 61.300 0.307 0.000 1.111 124 I CB 1.064 39.233 38.000 0.281 0.000 1.236 124 I HN 0.457 nan 8.210 nan 0.000 0.452 125 P HA 0.314 nan 4.420 nan 0.000 0.271 125 P C -0.842 176.644 177.300 0.310 0.000 1.218 125 P CA 0.213 63.460 63.100 0.245 0.000 0.780 125 P CB 0.467 32.269 31.700 0.171 0.000 0.901 126 F N -1.335 118.736 119.950 0.203 0.000 2.662 126 F HA 0.796 5.323 4.527 -0.001 0.000 0.312 126 F C -0.925 174.957 175.800 0.137 0.000 1.113 126 F CA -0.985 57.069 58.000 0.089 0.000 0.951 126 F CB 0.889 39.876 39.000 -0.022 0.000 1.344 126 F HN 0.077 nan 8.300 nan 0.000 0.462 127 S N -0.432 115.438 115.700 0.285 0.000 2.638 127 S HA 0.972 5.441 4.470 -0.001 0.000 0.302 127 S C -0.551 174.179 174.600 0.217 0.000 1.096 127 S CA -0.502 57.809 58.200 0.184 0.000 0.953 127 S CB 1.711 65.023 63.200 0.187 0.000 1.107 127 S HN 1.491 nan 8.310 nan 0.000 0.503 128 G N 1.558 110.436 108.800 0.130 0.000 2.238 128 G HA2 0.411 4.370 3.960 -0.001 0.000 0.276 128 G HA3 0.411 4.370 3.960 -0.001 0.000 0.276 128 G C -2.238 172.730 174.900 0.113 0.000 1.744 128 G CA -0.806 44.367 45.100 0.121 0.000 0.912 128 G HN 0.329 nan 8.290 nan 0.000 0.744 129 K N 2.404 122.875 120.400 0.119 0.000 2.601 129 K HA 0.427 4.747 4.320 -0.001 0.000 0.249 129 K C -2.811 173.942 176.600 0.256 0.000 0.966 129 K CA -1.646 54.721 56.287 0.133 0.000 0.827 129 K CB 3.063 35.613 32.500 0.083 0.000 1.178 129 K HN 0.287 nan 8.250 nan 0.000 0.437 130 P HA -0.045 nan 4.420 nan 0.000 0.267 130 P C -0.610 176.747 177.300 0.095 0.000 1.201 130 P CA 0.059 63.229 63.100 0.116 0.000 0.775 130 P CB 0.455 32.191 31.700 0.060 0.000 0.854 131 D N 3.311 123.760 120.400 0.081 0.000 2.531 131 D HA 0.020 4.660 4.640 -0.001 0.000 0.239 131 D C -1.808 174.523 176.300 0.051 0.000 1.144 131 D CA -0.298 53.761 54.000 0.097 0.000 0.869 131 D CB -0.568 40.285 40.800 0.088 0.000 1.160 131 D HN 0.283 nan 8.370 nan 0.000 0.484 132 P HA 0.106 nan 4.420 nan 0.000 0.281 132 P C -0.426 176.789 177.300 -0.141 0.000 1.249 132 P CA -0.588 62.471 63.100 -0.068 0.000 0.810 132 P CB 0.865 32.497 31.700 -0.113 0.000 1.008 133 V N 3.525 123.359 119.914 -0.133 0.000 2.508 133 V HA 0.089 4.209 4.120 -0.001 0.000 0.281 133 V C 0.753 176.718 176.094 -0.215 0.000 1.041 133 V CA 0.013 62.229 62.300 -0.140 0.000 1.016 133 V CB 0.109 31.873 31.823 -0.099 0.000 0.984 133 V HN 0.365 nan 8.190 nan 0.000 0.478 134 I N 5.023 125.455 120.570 -0.230 0.000 2.377 134 I HA 0.524 4.693 4.170 -0.001 0.000 0.293 134 I C 0.335 176.353 176.117 -0.164 0.000 0.987 134 I CA -0.012 61.115 61.300 -0.288 0.000 1.185 134 I CB 1.784 39.588 38.000 -0.328 0.000 1.341 134 I HN 0.800 nan 8.210 nan 0.000 0.455 135 T N 1.494 115.925 114.554 -0.205 0.000 2.900 135 T HA 0.662 5.012 4.350 -0.001 0.000 0.295 135 T C -1.330 173.266 174.700 -0.172 0.000 1.044 135 T CA -0.741 61.300 62.100 -0.099 0.000 0.995 135 T CB 1.684 70.508 68.868 -0.074 0.000 1.072 135 T HN 0.395 nan 8.240 nan 0.000 0.473 136 W N 0.724 121.984 121.300 -0.067 0.000 2.736 136 W HA 0.666 5.325 4.660 -0.000 0.000 0.335 136 W C -0.302 176.184 176.519 -0.054 0.000 1.059 136 W CA -0.540 56.774 57.345 -0.051 0.000 1.226 136 W CB 2.239 31.651 29.460 -0.080 0.000 1.416 136 W HN 0.761 nan 8.180 nan 0.000 0.505 137 Q N 1.731 121.676 119.800 0.242 0.000 2.421 137 Q HA 0.419 4.759 4.340 -0.001 0.000 0.280 137 Q C -1.214 174.867 176.000 0.135 0.000 1.085 137 Q CA -1.326 54.551 55.803 0.123 0.000 0.807 137 Q CB 3.154 31.923 28.738 0.052 0.000 1.405 137 Q HN 0.266 nan 8.270 nan 0.000 0.419 138 K N 1.013 121.424 120.400 0.019 0.000 2.367 138 K HA 0.510 4.829 4.320 -0.001 0.000 0.263 138 K C 0.311 176.870 176.600 -0.069 0.000 1.000 138 K CA 0.473 56.673 56.287 -0.145 0.000 0.891 138 K CB 0.708 33.073 32.500 -0.226 0.000 1.117 138 K HN 0.789 nan 8.250 nan 0.000 0.443 139 G N 3.297 112.069 108.800 -0.046 0.000 2.629 139 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.313 139 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.313 139 G C -0.131 174.764 174.900 -0.009 0.000 1.217 139 G CA 0.038 45.132 45.100 -0.011 0.000 0.994 139 G HN 0.669 nan 8.290 nan 0.000 0.549 140 Q N 1.733 121.529 119.800 -0.008 0.000 2.640 140 Q HA 0.442 4.782 4.340 -0.001 0.000 0.389 140 Q C -1.179 174.822 176.000 0.002 0.000 1.012 140 Q CA 0.027 55.827 55.803 -0.006 0.000 1.060 140 Q CB 0.423 29.155 28.738 -0.010 0.000 1.332 140 Q HN 0.495 nan 8.270 nan 0.000 0.418 141 D N 0.823 121.227 120.400 0.007 0.000 2.686 141 D HA 0.275 4.915 4.640 -0.001 0.000 0.249 141 D C -0.780 175.532 176.300 0.020 0.000 1.260 141 D CA -0.388 53.622 54.000 0.017 0.000 0.910 141 D CB 1.784 42.601 40.800 0.028 0.000 1.323 141 D HN 0.106 nan 8.370 nan 0.000 0.561 142 L N 2.740 123.975 121.223 0.020 0.000 2.490 142 L HA 0.265 4.605 4.340 -0.001 0.000 0.274 142 L C -0.082 176.800 176.870 0.018 0.000 1.201 142 L CA 0.120 54.974 54.840 0.023 0.000 0.869 142 L CB 0.393 42.463 42.059 0.018 0.000 1.123 142 L HN 0.335 nan 8.230 nan 0.000 0.484 143 I N 3.329 123.902 120.570 0.006 0.000 2.336 143 I HA 0.191 4.361 4.170 -0.001 0.000 0.292 143 I C -0.350 175.760 176.117 -0.012 0.000 0.991 143 I CA -0.578 60.681 61.300 -0.068 0.000 1.227 143 I CB 1.473 39.289 38.000 -0.307 0.000 1.366 143 I HN 0.601 nan 8.210 nan 0.000 0.466 144 D N 5.049 125.456 120.400 0.013 0.000 2.525 144 D HA 0.251 4.891 4.640 -0.001 0.000 0.249 144 D C -0.494 175.828 176.300 0.038 0.000 1.072 144 D CA -0.902 53.109 54.000 0.019 0.000 1.067 144 D CB 0.332 41.149 40.800 0.027 0.000 1.282 144 D HN 0.163 nan 8.370 nan 0.000 0.587 145 N N 0.825 119.540 118.700 0.024 0.000 2.294 145 N HA 0.097 4.837 4.740 -0.001 0.000 0.263 145 N C -0.148 175.397 175.510 0.058 0.000 1.281 145 N CA 0.440 53.511 53.050 0.034 0.000 0.846 145 N CB -0.295 38.198 38.487 0.010 0.000 1.061 145 N HN 0.578 nan 8.380 nan 0.000 0.478 146 N N -0.712 118.036 118.700 0.081 0.000 3.574 146 N HA 0.326 5.065 4.740 -0.001 0.000 0.340 146 N C 0.933 176.471 175.510 0.046 0.000 1.650 146 N CA -0.544 52.547 53.050 0.069 0.000 0.762 146 N CB -0.364 38.184 38.487 0.101 0.000 2.206 146 N HN 0.203 nan 8.380 nan 0.000 0.621 147 G N -2.086 106.740 108.800 0.043 0.000 2.679 147 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.212 147 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.212 147 G C 0.662 175.569 174.900 0.010 0.000 1.137 147 G CA 0.993 46.107 45.100 0.023 0.000 0.787 147 G HN 0.735 nan 8.290 nan 0.000 0.534 148 H N -1.624 117.371 119.070 -0.125 0.000 2.373 148 H HA 0.369 4.925 4.556 -0.001 0.000 0.290 148 H C -0.186 174.927 175.328 -0.358 0.000 0.989 148 H CA -0.113 55.772 56.048 -0.272 0.000 1.250 148 H CB 0.536 30.037 29.762 -0.436 0.000 1.477 148 H HN 0.244 nan 8.280 nan 0.000 0.551 149 Y N 0.440 120.718 120.300 -0.036 0.000 2.419 149 Y HA 0.433 4.983 4.550 -0.001 0.000 0.328 149 Y C -0.301 175.465 175.900 -0.223 0.000 1.162 149 Y CA -1.002 56.943 58.100 -0.258 0.000 1.174 149 Y CB 1.664 39.964 38.460 -0.267 0.000 1.228 149 Y HN 0.131 nan 8.280 nan 0.000 0.473 150 Q N 1.375 121.102 119.800 -0.123 0.000 2.330 150 Q HA 0.558 4.898 4.340 -0.001 0.000 0.269 150 Q C -1.920 173.967 176.000 -0.189 0.000 1.022 150 Q CA -0.677 55.057 55.803 -0.114 0.000 0.796 150 Q CB 1.774 30.456 28.738 -0.093 0.000 1.271 150 Q HN 0.561 nan 8.270 nan 0.000 0.450 151 V N 5.891 125.714 119.914 -0.151 0.000 2.407 151 V HA 0.473 4.593 4.120 -0.001 0.000 0.278 151 V C 0.001 176.063 176.094 -0.054 0.000 1.037 151 V CA -0.470 61.729 62.300 -0.167 0.000 0.900 151 V CB 1.202 32.960 31.823 -0.109 0.000 0.983 151 V HN 0.773 nan 8.190 nan 0.000 0.459 152 I N 5.085 125.648 120.570 -0.013 0.000 2.377 152 I HA 0.519 4.688 4.170 -0.001 0.000 0.293 152 I C -0.722 175.426 176.117 0.051 0.000 0.987 152 I CA -0.656 60.660 61.300 0.027 0.000 1.185 152 I CB 1.976 40.022 38.000 0.076 0.000 1.341 152 I HN 0.283 nan 8.210 nan 0.000 0.455 153 V N 4.753 124.667 119.914 -0.001 0.000 2.531 153 V HA 0.486 4.605 4.120 -0.001 0.000 0.301 153 V C 0.214 176.241 176.094 -0.112 0.000 1.034 153 V CA -0.496 61.804 62.300 0.000 0.000 0.865 153 V CB 1.741 33.595 31.823 0.051 0.000 0.995 153 V HN 0.899 nan 8.190 nan 0.000 0.424 154 T N 1.760 116.151 114.554 -0.272 0.000 2.804 154 T HA 0.455 4.804 4.350 -0.001 0.000 0.272 154 T C 0.993 175.607 174.700 -0.143 0.000 0.986 154 T CA -0.674 61.241 62.100 -0.309 0.000 0.999 154 T CB 1.439 69.918 68.868 -0.648 0.000 1.307 154 T HN 0.424 nan 8.240 nan 0.000 0.586 155 R N 0.258 120.673 120.500 -0.142 0.000 2.189 155 R HA 0.023 4.362 4.340 -0.001 0.000 0.223 155 R C 2.003 178.150 176.300 -0.254 0.000 1.092 155 R CA 1.507 57.552 56.100 -0.092 0.000 0.989 155 R CB -0.231 30.033 30.300 -0.060 0.000 0.876 155 R HN 0.782 nan 8.270 nan 0.000 0.457 156 S N -1.273 114.204 115.700 -0.371 0.000 2.649 156 S HA 0.170 4.640 4.470 -0.001 0.000 0.246 156 S C 0.086 174.369 174.600 -0.529 0.000 1.057 156 S CA -0.857 57.061 58.200 -0.471 0.000 1.051 156 S CB 0.301 63.428 63.200 -0.122 0.000 1.018 156 S HN 0.262 nan 8.310 nan 0.000 0.569 157 F N -0.326 119.402 119.950 -0.371 0.000 2.686 157 F HA 0.840 5.367 4.527 -0.001 0.000 0.311 157 F C -1.088 174.938 175.800 0.377 0.000 1.128 157 F CA -0.713 57.283 58.000 -0.005 0.000 0.946 157 F CB 1.377 40.398 39.000 0.035 0.000 1.336 157 F HN -0.093 nan 8.300 nan 0.000 0.457 158 T N 1.005 115.982 114.554 0.705 0.000 2.886 158 T HA 0.716 5.065 4.350 -0.001 0.000 0.292 158 T C -1.475 173.637 174.700 0.687 0.000 1.012 158 T CA -0.373 62.068 62.100 0.569 0.000 0.982 158 T CB 1.289 70.465 68.868 0.514 0.000 1.018 158 T HN 0.825 nan 8.240 nan 0.000 0.451 159 S N 3.369 119.361 115.700 0.487 0.000 2.500 159 S HA 0.627 5.097 4.470 -0.001 0.000 0.301 159 S C -1.089 173.417 174.600 -0.157 0.000 1.092 159 S CA -0.692 57.665 58.200 0.261 0.000 1.030 159 S CB 1.429 64.770 63.200 0.236 0.000 1.031 159 S HN 0.735 nan 8.310 nan 0.000 0.483 160 L N 4.672 125.541 121.223 -0.591 0.000 2.257 160 L HA 0.608 4.947 4.340 -0.001 0.000 0.290 160 L C -0.991 175.552 176.870 -0.545 0.000 1.044 160 L CA -0.141 54.101 54.840 -0.996 0.000 0.810 160 L CB 0.581 41.572 42.059 -1.780 0.000 1.193 160 L HN 0.454 nan 8.230 nan 0.000 0.425 161 V N 5.434 125.078 119.914 -0.450 0.000 2.667 161 V HA 0.423 4.543 4.120 -0.001 0.000 0.308 161 V C -0.471 175.369 176.094 -0.423 0.000 1.048 161 V CA -0.381 61.764 62.300 -0.259 0.000 0.928 161 V CB 1.604 33.353 31.823 -0.124 0.000 1.004 161 V HN 0.519 nan 8.190 nan 0.000 0.444 162 F N 4.641 124.511 119.950 -0.132 0.000 2.334 162 F HA 0.378 4.904 4.527 -0.001 0.000 0.343 162 F C -1.304 174.393 175.800 -0.171 0.000 1.136 162 F CA -2.103 55.788 58.000 -0.180 0.000 1.237 162 F CB 0.997 39.891 39.000 -0.177 0.000 1.525 162 F HN 0.385 nan 8.300 nan 0.000 0.528 163 P HA -0.131 nan 4.420 nan 0.000 0.222 163 P C 0.586 177.852 177.300 -0.057 0.000 1.147 163 P CA 1.214 64.281 63.100 -0.055 0.000 0.790 163 P CB 0.372 32.031 31.700 -0.070 0.000 0.780 164 N N -0.211 118.432 118.700 -0.094 0.000 2.398 164 N HA 0.138 4.877 4.740 -0.001 0.000 0.188 164 N C 1.003 176.474 175.510 -0.064 0.000 1.122 164 N CA 1.009 54.007 53.050 -0.088 0.000 0.866 164 N CB -0.028 38.380 38.487 -0.131 0.000 0.970 164 N HN 0.180 nan 8.380 nan 0.000 0.462 165 G N 0.618 109.391 108.800 -0.045 0.000 2.895 165 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.686 165 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.686 165 G C -0.248 174.616 174.900 -0.060 0.000 1.108 165 G CA -0.382 44.694 45.100 -0.040 0.000 0.761 165 G HN 0.251 nan 8.290 nan 0.000 0.611 166 V N -0.575 119.281 119.914 -0.096 0.000 2.740 166 V HA 0.685 4.804 4.120 -0.001 0.000 0.303 166 V C 0.586 176.624 176.094 -0.093 0.000 1.054 166 V CA -0.009 62.187 62.300 -0.173 0.000 1.106 166 V CB 1.273 32.898 31.823 -0.329 0.000 0.957 166 V HN 0.862 nan 8.190 nan 0.000 0.486 167 E N 2.607 122.778 120.200 -0.049 0.000 2.249 167 E HA 0.480 4.829 4.350 -0.001 0.000 0.263 167 E C 0.687 177.281 176.600 -0.009 0.000 0.950 167 E CA -0.940 55.459 56.400 -0.001 0.000 0.827 167 E CB 1.815 31.554 29.700 0.065 0.000 1.220 167 E HN 0.571 nan 8.360 nan 0.000 0.411 168 R N 1.084 121.584 120.500 -0.001 0.000 2.127 168 R HA -0.171 4.168 4.340 -0.001 0.000 0.238 168 R C 1.999 178.309 176.300 0.016 0.000 1.134 168 R CA 1.643 57.742 56.100 -0.002 0.000 0.975 168 R CB -0.234 30.067 30.300 0.002 0.000 0.865 168 R HN 0.447 nan 8.270 nan 0.000 0.447 169 K N 0.320 120.743 120.400 0.038 0.000 2.442 169 K HA -0.092 4.227 4.320 -0.001 0.000 0.198 169 K C 0.583 177.243 176.600 0.099 0.000 1.042 169 K CA 1.419 57.738 56.287 0.054 0.000 0.958 169 K CB 0.188 32.716 32.500 0.047 0.000 0.766 169 K HN 0.023 nan 8.250 nan 0.000 0.474 170 D N 1.791 122.261 120.400 0.117 0.000 2.312 170 D HA 0.024 4.664 4.640 -0.001 0.000 0.211 170 D C 0.512 176.930 176.300 0.197 0.000 0.964 170 D CA 0.575 54.704 54.000 0.214 0.000 0.877 170 D CB -0.011 40.796 40.800 0.011 0.000 0.924 170 D HN 0.405 nan 8.370 nan 0.000 0.515 171 A N 0.316 123.174 122.820 0.063 0.000 2.561 171 A HA 0.440 4.760 4.320 -0.001 0.000 0.234 171 A C 1.071 178.669 177.584 0.025 0.000 1.055 171 A CA 1.042 53.095 52.037 0.027 0.000 0.756 171 A CB 0.125 19.114 19.000 -0.019 0.000 0.986 171 A HN 0.333 nan 8.150 nan 0.000 0.505 172 G N 0.019 108.771 108.800 -0.080 0.000 2.339 172 G HA2 0.386 4.345 3.960 -0.001 0.000 0.275 172 G HA3 0.386 4.345 3.960 -0.001 0.000 0.275 172 G C -1.113 173.546 174.900 -0.401 0.000 1.323 172 G CA -0.806 44.147 45.100 -0.245 0.000 0.927 172 G HN 0.779 nan 8.290 nan 0.000 0.486 173 F N 0.755 120.620 119.950 -0.141 0.000 2.402 173 F HA 0.673 5.199 4.527 -0.000 0.000 0.355 173 F C -0.510 175.186 175.800 -0.175 0.000 1.123 173 F CA -0.532 57.439 58.000 -0.048 0.000 1.021 173 F CB 1.758 40.745 39.000 -0.022 0.000 1.160 173 F HN 0.342 nan 8.300 nan 0.000 0.451 174 Y N 2.187 122.661 120.300 0.290 0.000 2.341 174 Y HA 0.620 5.170 4.550 -0.001 0.000 0.337 174 Y C -0.303 175.743 175.900 0.244 0.000 1.014 174 Y CA -1.147 57.134 58.100 0.302 0.000 1.111 174 Y CB 1.710 40.410 38.460 0.400 0.000 1.194 174 Y HN 0.197 nan 8.280 nan 0.000 0.462 175 V N 4.754 124.829 119.914 0.269 0.000 2.417 175 V HA 0.441 4.561 4.120 -0.001 0.000 0.291 175 V C -0.675 175.344 176.094 -0.125 0.000 1.024 175 V CA -0.860 61.479 62.300 0.066 0.000 0.861 175 V CB 1.621 33.457 31.823 0.022 0.000 0.985 175 V HN 0.553 nan 8.190 nan 0.000 0.436 176 V N 5.782 125.458 119.914 -0.396 0.000 2.513 176 V HA 0.713 4.833 4.120 -0.001 0.000 0.299 176 V C -0.612 175.201 176.094 -0.468 0.000 1.035 176 V CA -0.218 61.587 62.300 -0.826 0.000 0.889 176 V CB 1.631 32.611 31.823 -1.405 0.000 0.988 176 V HN 1.075 nan 8.190 nan 0.000 0.440 177 C N 6.280 125.319 119.300 -0.435 0.000 2.609 177 C HA 0.925 5.385 4.460 -0.001 0.000 0.313 177 C C 0.019 174.827 174.990 -0.304 0.000 1.175 177 C CA 0.087 58.934 59.018 -0.285 0.000 1.434 177 C CB 0.666 28.288 27.740 -0.198 0.000 2.005 177 C HN 1.304 nan 8.230 nan 0.000 0.471 178 A N 5.110 127.775 122.820 -0.258 0.000 2.331 178 A HA 0.853 5.173 4.320 -0.001 0.000 0.320 178 A C -1.061 176.422 177.584 -0.168 0.000 1.138 178 A CA -0.519 51.356 52.037 -0.270 0.000 0.790 178 A CB 0.715 19.539 19.000 -0.292 0.000 1.206 178 A HN 0.873 nan 8.150 nan 0.000 0.470 179 K N 2.099 122.410 120.400 -0.149 0.000 2.443 179 K HA 0.518 4.837 4.320 -0.001 0.000 0.252 179 K C -0.735 175.817 176.600 -0.079 0.000 0.933 179 K CA -0.761 55.467 56.287 -0.098 0.000 0.792 179 K CB 2.086 34.529 32.500 -0.094 0.000 1.185 179 K HN 0.876 nan 8.250 nan 0.000 0.425 180 N N 0.162 118.830 118.700 -0.053 0.000 3.387 180 N HA 0.216 4.955 4.740 -0.001 0.000 0.322 180 N C 0.380 175.815 175.510 -0.124 0.000 1.588 180 N CA -1.115 51.896 53.050 -0.066 0.000 0.778 180 N CB 0.380 38.863 38.487 -0.007 0.000 1.883 180 N HN 0.456 nan 8.380 nan 0.000 0.628 181 R N -1.215 119.127 120.500 -0.263 0.000 2.237 181 R HA 0.096 4.436 4.340 -0.001 0.000 0.219 181 R C 0.070 176.076 176.300 -0.490 0.000 1.080 181 R CA 1.258 57.097 56.100 -0.435 0.000 0.995 181 R CB -0.658 29.263 30.300 -0.631 0.000 0.875 181 R HN 0.378 nan 8.270 nan 0.000 0.462 182 F N 0.667 120.614 119.950 -0.006 0.000 2.727 182 F HA 0.455 4.982 4.527 -0.001 0.000 0.302 182 F C 1.028 176.823 175.800 -0.007 0.000 1.097 182 F CA 0.346 58.346 58.000 -0.001 0.000 1.330 182 F CB 1.064 40.069 39.000 0.009 0.000 1.084 182 F HN 0.324 nan 8.300 nan 0.000 0.578 183 G N 0.102 108.950 108.800 0.080 0.000 2.353 183 G HA2 0.292 4.252 3.960 -0.001 0.000 0.308 183 G HA3 0.292 4.252 3.960 -0.001 0.000 0.308 183 G C -1.685 173.214 174.900 -0.001 0.000 1.418 183 G CA -1.130 43.994 45.100 0.040 0.000 0.966 183 G HN -0.060 nan 8.290 nan 0.000 0.638 184 I N 0.654 121.212 120.570 -0.020 0.000 2.474 184 I HA 0.553 4.722 4.170 -0.001 0.000 0.294 184 I C -1.034 175.053 176.117 -0.050 0.000 1.005 184 I CA -0.642 60.630 61.300 -0.047 0.000 1.113 184 I CB 2.247 40.216 38.000 -0.051 0.000 1.289 184 I HN 0.517 nan 8.210 nan 0.000 0.436 185 D N 4.574 124.929 120.400 -0.076 0.000 2.819 185 D HA 0.475 5.114 4.640 -0.001 0.000 0.232 185 D C -1.371 174.862 176.300 -0.111 0.000 1.160 185 D CA -0.281 53.670 54.000 -0.082 0.000 0.858 185 D CB 1.902 42.648 40.800 -0.090 0.000 1.610 185 D HN 0.593 nan 8.370 nan 0.000 0.481 186 Q N 1.280 121.021 119.800 -0.098 0.000 2.456 186 Q HA 0.684 5.023 4.340 -0.001 0.000 0.284 186 Q C -1.319 174.628 176.000 -0.088 0.000 1.061 186 Q CA -1.020 54.714 55.803 -0.116 0.000 0.799 186 Q CB 2.519 31.194 28.738 -0.104 0.000 1.445 186 Q HN 0.047 nan 8.270 nan 0.000 0.411 187 K N 0.832 121.175 120.400 -0.096 0.000 2.536 187 K HA 0.590 4.910 4.320 -0.001 0.000 0.269 187 K C -1.259 175.329 176.600 -0.019 0.000 0.965 187 K CA -0.723 55.537 56.287 -0.045 0.000 0.860 187 K CB 2.440 34.919 32.500 -0.036 0.000 1.423 187 K HN 0.834 nan 8.250 nan 0.000 0.438 188 T N 0.513 115.095 114.554 0.046 0.000 2.885 188 T HA 0.559 4.908 4.350 -0.001 0.000 0.285 188 T C -0.685 174.120 174.700 0.174 0.000 1.019 188 T CA -0.610 61.566 62.100 0.126 0.000 1.010 188 T CB 1.651 70.605 68.868 0.142 0.000 1.022 188 T HN 0.167 nan 8.240 nan 0.000 0.466 189 V N 2.432 122.499 119.914 0.255 0.000 2.531 189 V HA 0.416 4.536 4.120 -0.001 0.000 0.301 189 V C -0.051 176.197 176.094 0.255 0.000 1.034 189 V CA -0.908 61.536 62.300 0.240 0.000 0.865 189 V CB 1.723 33.708 31.823 0.270 0.000 0.995 189 V HN 0.888 nan 8.190 nan 0.000 0.424 190 E N 3.745 124.021 120.200 0.126 0.000 2.200 190 E HA 0.479 4.829 4.350 -0.001 0.000 0.283 190 E C -1.328 175.229 176.600 -0.071 0.000 1.015 190 E CA -0.721 55.624 56.400 -0.093 0.000 0.819 190 E CB 1.501 31.070 29.700 -0.218 0.000 1.081 190 E HN 0.529 nan 8.360 nan 0.000 0.397 191 L N 6.081 127.283 121.223 -0.036 0.000 2.296 191 L HA 0.364 4.704 4.340 -0.001 0.000 0.286 191 L C -1.053 175.768 176.870 -0.081 0.000 1.023 191 L CA -0.328 54.487 54.840 -0.042 0.000 0.812 191 L CB 1.283 43.362 42.059 0.034 0.000 1.223 191 L HN 0.596 nan 8.230 nan 0.000 0.421 192 D N 4.217 124.582 120.400 -0.060 0.000 2.342 192 D HA 0.451 5.090 4.640 -0.001 0.000 0.243 192 D C -1.251 175.036 176.300 -0.023 0.000 1.019 192 D CA -0.500 53.486 54.000 -0.024 0.000 0.864 192 D CB 2.356 43.178 40.800 0.038 0.000 1.315 192 D HN 0.304 nan 8.370 nan 0.000 0.468 193 V N 0.452 120.348 119.914 -0.029 0.000 2.487 193 V HA 0.629 4.748 4.120 -0.001 0.000 0.298 193 V C 0.149 176.232 176.094 -0.019 0.000 1.028 193 V CA -0.740 61.536 62.300 -0.040 0.000 0.860 193 V CB 1.034 32.820 31.823 -0.062 0.000 0.991 193 V HN 0.897 nan 8.190 nan 0.000 0.427 194 A N 3.317 126.128 122.820 -0.015 0.000 2.306 194 A HA 0.756 5.075 4.320 -0.001 0.000 0.330 194 A C -0.317 177.257 177.584 -0.016 0.000 1.146 194 A CA -0.554 51.476 52.037 -0.012 0.000 0.827 194 A CB 0.789 19.784 19.000 -0.009 0.000 1.178 194 A HN 0.791 nan 8.150 nan 0.000 0.490 195 D N 0.000 120.392 120.400 -0.013 0.000 6.856 195 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 195 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 195 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683