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 3ell_1_A DATA FIRST_RESID 2 DATA SEQUENCE SISISYSTTY SGWTVADYLA DWSAYFGDVN HRPGQVVDGS NTGGFNPGPF DATA SEQUENCE DGSQYALKST ASDAAFIAGG DLHYTLFSNP SHTLWGKLDS IALGDTLTGG DATA SEQUENCE ASSGGYALDS QEVSFSNLGL DSPIAQGRDG TVHKVVYGLM SGDSSALQGQ DATA SEQUENCE IDALLKAVDP SLSINSTFDQ LAAAGVAHAT PAA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.638 174.600 0.063 0.000 1.055 2 S CA 0.000 58.229 58.200 0.048 0.000 1.107 2 S CB 0.000 63.228 63.200 0.046 0.000 0.593 3 I N 1.741 122.352 120.570 0.067 0.000 2.815 3 I HA 0.399 4.569 4.170 0.000 0.000 0.291 3 I C 0.040 176.226 176.117 0.115 0.000 1.209 3 I CA 0.640 61.996 61.300 0.093 0.000 1.431 3 I CB 0.923 38.981 38.000 0.097 0.000 1.351 3 I HN 0.818 nan 8.210 nan 0.000 0.585 4 S N 7.465 123.248 115.700 0.137 0.000 2.561 4 S HA 0.630 5.100 4.470 0.000 0.000 0.303 4 S C -0.747 173.951 174.600 0.164 0.000 1.110 4 S CA -0.742 57.561 58.200 0.172 0.000 1.034 4 S CB 0.804 64.101 63.200 0.162 0.000 1.010 4 S HN 0.494 nan 8.310 nan 0.000 0.482 5 I N 3.116 123.786 120.570 0.166 0.000 2.474 5 I HA 0.444 4.614 4.170 0.000 0.000 0.294 5 I C -0.076 176.109 176.117 0.113 0.000 1.005 5 I CA -0.578 60.771 61.300 0.082 0.000 1.113 5 I CB 2.211 40.294 38.000 0.138 0.000 1.289 5 I HN 0.523 nan 8.210 nan 0.000 0.436 6 S N 5.475 121.148 115.700 -0.045 0.000 2.482 6 S HA 0.737 5.207 4.470 0.000 0.000 0.303 6 S C -1.324 173.166 174.600 -0.183 0.000 1.091 6 S CA -0.414 57.750 58.200 -0.060 0.000 1.057 6 S CB 0.790 63.926 63.200 -0.106 0.000 1.031 6 S HN 0.448 nan 8.310 nan 0.000 0.485 7 Y N 1.130 121.228 120.300 -0.338 0.000 2.513 7 Y HA 0.696 5.247 4.550 0.001 0.000 0.340 7 Y C -0.297 175.388 175.900 -0.358 0.000 1.055 7 Y CA -1.184 56.583 58.100 -0.555 0.000 1.020 7 Y CB 0.699 38.526 38.460 -1.055 0.000 1.301 7 Y HN 0.455 nan 8.280 nan 0.000 0.453 8 S N 1.218 116.747 115.700 -0.285 0.000 2.562 8 S HA 0.029 4.499 4.470 0.000 0.000 0.281 8 S C 1.265 175.737 174.600 -0.212 0.000 1.333 8 S CA 0.456 58.513 58.200 -0.239 0.000 1.052 8 S CB 0.921 64.049 63.200 -0.120 0.000 0.884 8 S HN 1.007 nan 8.310 nan 0.000 0.506 9 T N 3.811 118.215 114.554 -0.249 0.000 3.025 9 T HA -0.078 4.272 4.350 0.000 0.000 0.270 9 T C 1.639 176.265 174.700 -0.123 0.000 1.126 9 T CA 1.972 63.994 62.100 -0.131 0.000 1.105 9 T CB -0.676 68.118 68.868 -0.124 0.000 0.884 9 T HN 0.806 nan 8.240 nan 0.000 0.522 10 T N 0.524 114.901 114.554 -0.294 0.000 2.803 10 T HA -0.101 4.249 4.350 0.000 0.000 0.269 10 T C 0.727 175.021 174.700 -0.676 0.000 1.052 10 T CA 1.275 63.069 62.100 -0.509 0.000 1.136 10 T CB -0.328 68.086 68.868 -0.758 0.000 0.864 10 T HN 0.636 nan 8.240 nan 0.000 0.467 11 Y N 0.817 120.977 120.300 -0.234 0.000 2.571 11 Y HA 0.325 4.875 4.550 -0.000 0.000 0.275 11 Y C 2.252 178.205 175.900 0.087 0.000 1.179 11 Y CA -0.646 57.214 58.100 -0.399 0.000 1.242 11 Y CB -0.236 37.805 38.460 -0.698 0.000 1.126 11 Y HN 0.065 nan 8.280 nan 0.000 0.524 12 S N 0.567 116.435 115.700 0.280 0.000 2.390 12 S HA -0.287 4.184 4.470 0.000 0.000 0.234 12 S C 2.149 176.943 174.600 0.322 0.000 1.063 12 S CA 1.913 60.319 58.200 0.343 0.000 1.108 12 S CB -0.685 62.666 63.200 0.252 0.000 0.975 12 S HN 0.729 nan 8.310 nan 0.000 0.442 13 G N -0.931 108.096 108.800 0.380 0.000 3.284 13 G HA2 0.271 4.231 3.960 0.000 0.000 0.236 13 G HA3 0.271 4.231 3.960 0.000 0.000 0.236 13 G C -0.407 174.720 174.900 0.379 0.000 1.158 13 G CA -0.540 44.743 45.100 0.305 0.000 0.774 13 G HN 0.259 nan 8.290 nan 0.000 0.545 14 W N 1.413 122.855 121.300 0.238 0.000 2.375 14 W HA 0.513 5.173 4.660 -0.001 0.000 0.336 14 W C 0.981 177.563 176.519 0.104 0.000 1.160 14 W CA -0.748 56.751 57.345 0.256 0.000 1.266 14 W CB 0.859 30.607 29.460 0.480 0.000 1.195 14 W HN -0.004 nan 8.180 nan 0.000 0.599 15 T N -2.025 112.665 114.554 0.226 0.000 2.902 15 T HA 0.285 4.635 4.350 0.000 0.000 0.280 15 T C 0.791 175.398 174.700 -0.155 0.000 0.992 15 T CA -0.770 61.294 62.100 -0.060 0.000 1.015 15 T CB 1.042 69.885 68.868 -0.041 0.000 1.044 15 T HN 0.205 nan 8.240 nan 0.000 0.520 16 V N 1.523 121.173 119.914 -0.440 0.000 2.343 16 V HA -0.115 4.006 4.120 0.000 0.000 0.247 16 V C 3.108 179.238 176.094 0.060 0.000 1.051 16 V CA 2.270 64.382 62.300 -0.314 0.000 1.036 16 V CB -1.663 30.004 31.823 -0.261 0.000 0.654 16 V HN 1.077 nan 8.190 nan 0.000 0.451 17 A N -0.042 122.782 122.820 0.007 0.000 1.902 17 A HA -0.253 4.067 4.320 0.000 0.000 0.217 17 A C 1.998 179.651 177.584 0.115 0.000 1.181 17 A CA 2.071 54.133 52.037 0.042 0.000 0.623 17 A CB -0.628 18.370 19.000 -0.003 0.000 0.818 17 A HN 0.531 nan 8.150 nan 0.000 0.443 18 D N -1.865 118.629 120.400 0.156 0.000 2.144 18 D HA -0.130 4.511 4.640 0.000 0.000 0.200 18 D C 1.650 178.201 176.300 0.418 0.000 0.978 18 D CA 1.423 55.548 54.000 0.209 0.000 0.833 18 D CB -0.408 40.466 40.800 0.124 0.000 0.961 18 D HN 0.624 nan 8.370 nan 0.000 0.470 19 Y N 1.379 121.980 120.300 0.502 0.000 2.163 19 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 19 Y C 2.141 178.244 175.900 0.339 0.000 1.136 19 Y CA 1.296 59.691 58.100 0.491 0.000 1.147 19 Y CB -0.413 38.266 38.460 0.365 0.000 0.987 19 Y HN -0.109 nan 8.280 nan 0.000 0.509 20 L N -0.200 121.139 121.223 0.193 0.000 2.083 20 L HA -0.222 4.118 4.340 0.000 0.000 0.209 20 L C 2.774 179.704 176.870 0.101 0.000 1.083 20 L CA 1.164 56.067 54.840 0.105 0.000 0.752 20 L CB -0.995 41.128 42.059 0.107 0.000 0.899 20 L HN 0.367 nan 8.230 nan 0.000 0.433 21 A N -0.216 122.662 122.820 0.096 0.000 1.933 21 A HA -0.276 4.044 4.320 0.000 0.000 0.218 21 A C 1.953 179.582 177.584 0.075 0.000 1.175 21 A CA 2.131 54.213 52.037 0.074 0.000 0.628 21 A CB -0.565 18.467 19.000 0.053 0.000 0.814 21 A HN 0.410 nan 8.150 nan 0.000 0.444 22 D N -1.866 118.602 120.400 0.113 0.000 2.097 22 D HA -0.171 4.469 4.640 0.000 0.000 0.197 22 D C 1.641 178.041 176.300 0.167 0.000 0.984 22 D CA 1.399 55.497 54.000 0.163 0.000 0.826 22 D CB -0.285 40.745 40.800 0.384 0.000 0.973 22 D HN 0.621 nan 8.370 nan 0.000 0.460 23 W N 0.596 121.792 121.300 -0.174 0.000 2.358 23 W HA -0.138 4.522 4.660 0.000 0.000 0.303 23 W C 2.547 179.098 176.519 0.054 0.000 1.208 23 W CA 1.798 59.076 57.345 -0.113 0.000 1.274 23 W CB -0.615 28.615 29.460 -0.383 0.000 1.138 23 W HN -0.104 nan 8.180 nan 0.000 0.515 24 S N 0.067 115.894 115.700 0.212 0.000 2.399 24 S HA -0.169 4.301 4.470 0.000 0.000 0.231 24 S C 1.974 176.525 174.600 -0.081 0.000 1.022 24 S CA 1.588 59.817 58.200 0.048 0.000 0.983 24 S CB -0.747 62.550 63.200 0.162 0.000 0.803 24 S HN 0.359 nan 8.310 nan 0.000 0.480 25 A N -0.331 122.438 122.820 -0.086 0.000 1.930 25 A HA -0.001 4.319 4.320 0.000 0.000 0.217 25 A C 1.868 179.291 177.584 -0.268 0.000 1.175 25 A CA 1.330 53.259 52.037 -0.180 0.000 0.627 25 A CB -0.882 17.978 19.000 -0.234 0.000 0.815 25 A HN 0.699 nan 8.150 nan 0.000 0.443 26 Y N -2.462 117.735 120.300 -0.172 0.000 2.337 26 Y HA -0.045 4.504 4.550 -0.000 0.000 0.293 26 Y C 2.074 177.809 175.900 -0.274 0.000 1.123 26 Y CA 1.281 59.262 58.100 -0.199 0.000 1.201 26 Y CB -0.235 38.108 38.460 -0.195 0.000 1.011 26 Y HN 0.425 nan 8.280 nan 0.000 0.545 27 F N 0.052 119.717 119.950 -0.474 0.000 2.163 27 F HA 0.182 4.710 4.527 0.001 0.000 0.297 27 F C 1.755 177.390 175.800 -0.275 0.000 1.094 27 F CA 1.297 58.979 58.000 -0.529 0.000 1.290 27 F CB -0.477 37.871 39.000 -1.087 0.000 1.017 27 F HN 0.120 nan 8.300 nan 0.000 0.483 28 G N 0.270 109.046 108.800 -0.041 0.000 2.525 28 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 28 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 28 G C -1.207 173.737 174.900 0.073 0.000 1.238 28 G CA 0.055 45.127 45.100 -0.047 0.000 0.926 28 G HN 0.553 nan 8.290 nan 0.000 0.574 29 D N -0.319 120.079 120.400 -0.004 0.000 2.629 29 D HA 0.502 5.142 4.640 0.000 0.000 0.250 29 D C 1.335 177.633 176.300 -0.003 0.000 1.126 29 D CA 0.173 54.199 54.000 0.043 0.000 0.852 29 D CB 1.562 42.372 40.800 0.017 0.000 1.335 29 D HN 1.188 nan 8.370 nan 0.000 0.518 30 V N 1.774 121.718 119.914 0.050 0.000 3.573 30 V HA 0.195 4.315 4.120 0.000 0.000 0.270 30 V C 0.774 176.909 176.094 0.069 0.000 1.221 30 V CA 0.417 62.730 62.300 0.021 0.000 1.163 30 V CB -1.343 30.526 31.823 0.076 0.000 0.847 30 V HN 0.756 nan 8.190 nan 0.000 0.468 31 N N 1.391 120.138 118.700 0.078 0.000 2.738 31 N HA -0.295 4.445 4.740 0.000 0.000 0.249 31 N C -0.143 175.449 175.510 0.136 0.000 1.047 31 N CA 1.140 54.242 53.050 0.087 0.000 0.707 31 N CB -2.543 35.971 38.487 0.045 0.000 0.937 31 N HN 0.996 nan 8.380 nan 0.000 0.545 32 H N 0.677 119.811 119.070 0.106 0.000 2.820 32 H HA 0.417 4.973 4.556 0.000 0.000 0.248 32 H C 0.265 175.728 175.328 0.224 0.000 1.714 32 H CA -0.195 55.950 56.048 0.163 0.000 1.334 32 H CB 0.168 30.055 29.762 0.208 0.000 1.693 32 H HN 0.234 nan 8.280 nan 0.000 0.548 33 R N 2.836 123.410 120.500 0.124 0.000 2.888 33 R HA 0.347 4.687 4.340 0.000 0.000 0.264 33 R C -2.786 173.525 176.300 0.019 0.000 1.045 33 R CA -2.384 53.791 56.100 0.125 0.000 0.962 33 R CB 0.963 31.344 30.300 0.134 0.000 1.210 33 R HN 0.385 nan 8.270 nan 0.000 0.479 34 P HA -0.028 nan 4.420 nan 0.000 0.262 34 P C 0.468 177.781 177.300 0.021 0.000 1.182 34 P CA 1.183 64.290 63.100 0.012 0.000 0.761 34 P CB 0.419 32.140 31.700 0.034 0.000 0.795 35 G N 2.492 111.305 108.800 0.022 0.000 2.189 35 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 35 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 35 G C 0.704 175.615 174.900 0.017 0.000 0.975 35 G CA -0.045 45.070 45.100 0.026 0.000 0.644 35 G HN 0.571 nan 8.290 nan 0.000 0.537 36 Q N -0.657 119.144 119.800 0.002 0.000 2.159 36 Q HA 0.365 4.705 4.340 0.000 0.000 0.217 36 Q C 0.164 176.148 176.000 -0.026 0.000 0.818 36 Q CA 0.246 56.049 55.803 -0.001 0.000 1.008 36 Q CB 1.711 30.456 28.738 0.012 0.000 1.148 36 Q HN 0.455 nan 8.270 nan 0.000 0.491 37 V N 1.469 121.353 119.914 -0.050 0.000 2.304 37 V HA 0.216 4.336 4.120 0.000 0.000 0.278 37 V C 0.662 176.767 176.094 0.018 0.000 1.018 37 V CA -0.147 62.109 62.300 -0.073 0.000 0.814 37 V CB 1.589 33.266 31.823 -0.242 0.000 1.021 37 V HN -0.077 nan 8.190 nan 0.000 0.440 38 V N 2.657 122.594 119.914 0.038 0.000 3.502 38 V HA 0.271 4.392 4.120 0.000 0.000 0.288 38 V C 0.166 176.305 176.094 0.075 0.000 1.461 38 V CA 0.336 62.673 62.300 0.063 0.000 1.029 38 V CB 0.251 32.102 31.823 0.047 0.000 0.843 38 V HN 0.964 nan 8.190 nan 0.000 0.438 39 D N -1.383 119.061 120.400 0.073 0.000 2.838 39 D HA 0.328 4.968 4.640 0.000 0.000 0.334 39 D C 0.969 177.321 176.300 0.086 0.000 1.315 39 D CA 0.224 54.272 54.000 0.079 0.000 0.917 39 D CB 0.756 41.591 40.800 0.058 0.000 1.435 39 D HN -0.100 nan 8.370 nan 0.000 0.517 40 G N -1.080 107.768 108.800 0.079 0.000 3.124 40 G HA2 0.076 4.036 3.960 0.000 0.000 0.212 40 G HA3 0.076 4.036 3.960 0.000 0.000 0.212 40 G C 0.991 175.924 174.900 0.056 0.000 1.181 40 G CA 0.671 45.818 45.100 0.079 0.000 0.803 40 G HN 0.517 nan 8.290 nan 0.000 0.529 41 S N 1.082 116.809 115.700 0.046 0.000 2.453 41 S HA -0.087 4.383 4.470 0.000 0.000 0.231 41 S C 1.511 176.130 174.600 0.031 0.000 1.005 41 S CA 1.045 59.259 58.200 0.024 0.000 0.949 41 S CB -0.083 63.126 63.200 0.014 0.000 0.774 41 S HN 0.453 nan 8.310 nan 0.000 0.510 42 N N 0.408 119.154 118.700 0.076 0.000 2.387 42 N HA 0.067 4.807 4.740 0.000 0.000 0.259 42 N C 0.566 176.246 175.510 0.285 0.000 1.369 42 N CA 0.459 53.587 53.050 0.130 0.000 0.867 42 N CB -0.235 38.321 38.487 0.116 0.000 1.341 42 N HN 0.448 nan 8.380 nan 0.000 0.495 43 T N -4.000 110.693 114.554 0.232 0.000 3.040 43 T HA 0.433 4.783 4.350 0.000 0.000 0.252 43 T C 1.118 175.947 174.700 0.215 0.000 1.064 43 T CA 0.600 62.900 62.100 0.333 0.000 1.110 43 T CB -0.049 68.986 68.868 0.278 0.000 0.921 43 T HN 0.532 nan 8.240 nan 0.000 0.480 44 G N 0.186 109.005 108.800 0.032 0.000 2.693 44 G HA2 0.335 4.295 3.960 0.000 0.000 0.226 44 G HA3 0.335 4.295 3.960 0.000 0.000 0.226 44 G C -0.077 174.701 174.900 -0.204 0.000 1.354 44 G CA -0.404 44.532 45.100 -0.272 0.000 0.873 44 G HN 1.466 nan 8.290 nan 0.000 0.562 45 G N -2.086 106.422 108.800 -0.486 0.000 2.720 45 G HA2 0.734 4.694 3.960 0.000 0.000 0.295 45 G HA3 0.734 4.694 3.960 0.000 0.000 0.295 45 G C -1.218 173.561 174.900 -0.202 0.000 1.437 45 G CA -0.571 44.446 45.100 -0.139 0.000 0.886 45 G HN 0.836 nan 8.290 nan 0.000 0.509 46 F N 0.396 120.439 119.950 0.155 0.000 2.432 46 F HA 0.574 5.101 4.527 -0.000 0.000 0.329 46 F C 0.365 176.273 175.800 0.179 0.000 1.076 46 F CA -0.791 57.321 58.000 0.187 0.000 1.018 46 F CB 2.486 41.561 39.000 0.125 0.000 1.201 46 F HN 0.409 nan 8.300 nan 0.000 0.489 47 N N 2.991 121.909 118.700 0.363 0.000 2.442 47 N HA 0.366 5.106 4.740 0.000 0.000 0.274 47 N C -2.212 173.372 175.510 0.124 0.000 1.002 47 N CA -2.423 50.719 53.050 0.152 0.000 0.910 47 N CB 1.962 40.482 38.487 0.054 0.000 1.244 47 N HN 0.115 nan 8.380 nan 0.000 0.492 48 P HA 0.157 nan 4.420 nan 0.000 0.227 48 P C 0.535 177.863 177.300 0.046 0.000 1.161 48 P CA 0.740 63.858 63.100 0.031 0.000 0.788 48 P CB 0.094 31.799 31.700 0.008 0.000 0.822 49 G N 1.532 110.378 108.800 0.076 0.000 2.741 49 G HA2 -0.176 3.784 3.960 0.000 0.000 0.222 49 G HA3 -0.176 3.784 3.960 0.000 0.000 0.222 49 G C -1.695 173.149 174.900 -0.093 0.000 1.364 49 G CA 0.019 45.132 45.100 0.021 0.000 0.866 49 G HN 0.097 nan 8.290 nan 0.000 0.555 50 P HA 0.133 nan 4.420 nan 0.000 0.222 50 P C 0.965 177.819 177.300 -0.744 0.000 1.153 50 P CA 1.507 64.269 63.100 -0.562 0.000 0.798 50 P CB -0.019 31.119 31.700 -0.936 0.000 0.796 51 F N -0.646 119.261 119.950 -0.072 0.000 2.772 51 F HA 0.333 4.860 4.527 -0.000 0.000 0.316 51 F C 0.314 175.596 175.800 -0.863 0.000 1.114 51 F CA -0.537 57.253 58.000 -0.350 0.000 1.191 51 F CB 0.788 39.757 39.000 -0.052 0.000 1.065 51 F HN -0.249 nan 8.300 nan 0.000 0.534 52 D N -0.159 119.878 120.400 -0.606 0.000 2.753 52 D HA 0.616 5.256 4.640 0.000 0.000 0.224 52 D C -0.388 175.764 176.300 -0.247 0.000 1.213 52 D CA -0.260 53.444 54.000 -0.493 0.000 0.833 52 D CB 2.632 43.395 40.800 -0.061 0.000 1.607 52 D HN 0.192 nan 8.370 nan 0.000 0.463 53 G N -0.714 107.995 108.800 -0.151 0.000 2.451 53 G HA2 0.264 4.225 3.960 0.000 0.000 0.292 53 G HA3 0.264 4.225 3.960 0.000 0.000 0.292 53 G C 0.262 175.192 174.900 0.052 0.000 1.427 53 G CA -0.179 44.961 45.100 0.068 0.000 0.792 53 G HN 0.307 nan 8.290 nan 0.000 0.498 54 S N -1.417 114.327 115.700 0.074 0.000 2.527 54 S HA 0.234 4.704 4.470 0.000 0.000 0.222 54 S C 0.665 175.322 174.600 0.096 0.000 0.985 54 S CA 0.654 58.888 58.200 0.057 0.000 0.921 54 S CB 0.046 63.273 63.200 0.044 0.000 0.772 54 S HN 0.581 nan 8.310 nan 0.000 0.529 55 Q N -0.389 119.505 119.800 0.158 0.000 2.345 55 Q HA 0.517 4.857 4.340 0.000 0.000 0.275 55 Q C -2.117 173.974 176.000 0.152 0.000 1.063 55 Q CA -0.800 55.093 55.803 0.150 0.000 0.819 55 Q CB 2.279 31.122 28.738 0.176 0.000 1.356 55 Q HN 0.439 nan 8.270 nan 0.000 0.418 56 Y N 0.761 120.962 120.300 -0.165 0.000 2.391 56 Y HA 0.761 5.311 4.550 -0.000 0.000 0.341 56 Y C -1.696 173.866 175.900 -0.563 0.000 0.965 56 Y CA -0.651 57.126 58.100 -0.538 0.000 1.067 56 Y CB 1.529 39.587 38.460 -0.670 0.000 1.199 56 Y HN 0.731 nan 8.280 nan 0.000 0.450 57 A N 5.757 127.624 122.820 -1.590 0.000 2.435 57 A HA 0.837 5.157 4.320 0.000 0.000 0.304 57 A C -2.460 174.208 177.584 -1.527 0.000 1.064 57 A CA -0.702 50.451 52.037 -1.474 0.000 0.727 57 A CB 1.715 19.793 19.000 -1.535 0.000 1.284 57 A HN 0.869 nan 8.150 nan 0.000 0.415 58 L N 0.769 121.262 121.223 -1.216 0.000 2.526 58 L HA 0.609 4.949 4.340 0.000 0.000 0.263 58 L C -0.732 175.983 176.870 -0.258 0.000 0.943 58 L CA -0.243 54.166 54.840 -0.718 0.000 0.859 58 L CB 1.953 43.659 42.059 -0.588 0.000 1.313 58 L HN 0.785 nan 8.230 nan 0.000 0.406 59 K N 2.484 122.813 120.400 -0.117 0.000 2.156 59 K HA 0.613 4.933 4.320 0.000 0.000 0.250 59 K C -0.357 176.158 176.600 -0.142 0.000 0.955 59 K CA -0.505 55.778 56.287 -0.007 0.000 0.855 59 K CB 1.782 34.239 32.500 -0.072 0.000 1.101 59 K HN 0.727 nan 8.250 nan 0.000 0.434 60 S N 0.448 115.904 115.700 -0.408 0.000 2.576 60 S HA -0.005 4.465 4.470 0.000 0.000 0.272 60 S C 0.914 175.260 174.600 -0.424 0.000 1.352 60 S CA 0.169 57.820 58.200 -0.915 0.000 1.021 60 S CB 0.505 63.171 63.200 -0.889 0.000 0.887 60 S HN 0.723 nan 8.310 nan 0.000 0.542 61 T N 0.756 115.082 114.554 -0.379 0.000 3.069 61 T HA 0.448 4.798 4.350 0.000 0.000 0.252 61 T C 1.107 175.702 174.700 -0.176 0.000 1.053 61 T CA 0.210 62.188 62.100 -0.203 0.000 0.964 61 T CB 0.202 68.989 68.868 -0.136 0.000 1.005 61 T HN 0.595 nan 8.240 nan 0.000 0.532 62 A N 1.394 124.077 122.820 -0.229 0.000 2.108 62 A HA 0.649 4.969 4.320 0.000 0.000 0.206 62 A C 1.411 178.923 177.584 -0.121 0.000 1.212 62 A CA 0.531 52.473 52.037 -0.158 0.000 0.843 62 A CB 0.206 19.105 19.000 -0.169 0.000 0.902 62 A HN 0.649 nan 8.150 nan 0.000 0.477 63 S N -1.858 113.749 115.700 -0.155 0.000 2.843 63 S HA 0.436 4.907 4.470 0.000 0.000 0.301 63 S C -1.002 173.535 174.600 -0.105 0.000 1.206 63 S CA -0.219 57.927 58.200 -0.090 0.000 0.875 63 S CB 0.464 63.643 63.200 -0.035 0.000 1.248 63 S HN -0.058 nan 8.310 nan 0.000 0.555 64 D N 1.070 121.431 120.400 -0.064 0.000 2.342 64 D HA 0.449 5.090 4.640 0.000 0.000 0.221 64 D C 0.707 177.012 176.300 0.009 0.000 1.101 64 D CA 0.181 54.158 54.000 -0.039 0.000 0.837 64 D CB 0.319 41.105 40.800 -0.024 0.000 0.938 64 D HN 0.758 nan 8.370 nan 0.000 0.508 65 A N 0.724 123.545 122.820 0.002 0.000 2.483 65 A HA 0.527 4.847 4.320 0.000 0.000 0.238 65 A C 0.364 178.166 177.584 0.363 0.000 1.070 65 A CA 0.250 52.365 52.037 0.131 0.000 0.770 65 A CB 0.430 19.372 19.000 -0.095 0.000 1.008 65 A HN 0.197 nan 8.150 nan 0.000 0.497 66 A N 0.710 123.880 122.820 0.582 0.000 2.609 66 A HA 0.828 5.148 4.320 0.000 0.000 0.291 66 A C -0.810 177.127 177.584 0.589 0.000 1.096 66 A CA -0.283 52.077 52.037 0.538 0.000 0.684 66 A CB 0.852 19.956 19.000 0.175 0.000 1.282 66 A HN 2.010 nan 8.150 nan 0.000 0.412 67 F N -1.088 118.979 119.950 0.194 0.000 2.626 67 F HA 0.906 5.434 4.527 0.001 0.000 0.311 67 F C -1.318 174.402 175.800 -0.134 0.000 1.088 67 F CA -1.280 56.699 58.000 -0.035 0.000 0.949 67 F CB 1.322 40.190 39.000 -0.220 0.000 1.322 67 F HN 0.398 nan 8.300 nan 0.000 0.461 68 I N 2.289 122.868 120.570 0.014 0.000 2.478 68 I HA 0.640 4.810 4.170 0.000 0.000 0.287 68 I C -0.667 175.511 176.117 0.101 0.000 1.042 68 I CA -1.131 60.104 61.300 -0.109 0.000 1.067 68 I CB 1.922 39.868 38.000 -0.090 0.000 1.233 68 I HN 0.974 nan 8.210 nan 0.000 0.431 69 A N 4.547 127.446 122.820 0.131 0.000 2.290 69 A HA 0.853 5.173 4.320 0.000 0.000 0.310 69 A C 0.078 177.724 177.584 0.102 0.000 1.202 69 A CA -0.392 51.750 52.037 0.175 0.000 0.837 69 A CB 0.941 20.104 19.000 0.272 0.000 1.139 69 A HN 0.835 nan 8.150 nan 0.000 0.509 70 G N -0.038 108.812 108.800 0.083 0.000 2.482 70 G HA2 0.747 4.707 3.960 0.000 0.000 0.317 70 G HA3 0.747 4.707 3.960 0.000 0.000 0.317 70 G C 0.036 174.970 174.900 0.056 0.000 1.241 70 G CA 0.029 45.169 45.100 0.066 0.000 0.967 70 G HN 1.813 nan 8.290 nan 0.000 0.482 71 G N 0.334 109.161 108.800 0.045 0.000 2.579 71 G HA2 0.340 4.300 3.960 0.000 0.000 0.080 71 G HA3 0.340 4.300 3.960 0.000 0.000 0.080 71 G C -1.744 173.159 174.900 0.006 0.000 1.040 71 G CA 0.217 45.334 45.100 0.029 0.000 1.118 71 G HN 0.856 nan 8.290 nan 0.000 0.485 72 D N 0.791 121.174 120.400 -0.028 0.000 2.364 72 D HA 0.540 5.180 4.640 0.000 0.000 0.251 72 D C -0.443 175.692 176.300 -0.276 0.000 1.282 72 D CA -0.225 53.726 54.000 -0.082 0.000 0.927 72 D CB 0.140 40.953 40.800 0.021 0.000 1.267 72 D HN 0.408 nan 8.370 nan 0.000 0.531 73 L N 2.862 123.829 121.223 -0.426 0.000 2.331 73 L HA 0.582 4.922 4.340 0.000 0.000 0.275 73 L C -0.110 176.088 176.870 -1.120 0.000 1.022 73 L CA -0.835 53.696 54.840 -0.515 0.000 0.812 73 L CB 1.762 43.809 42.059 -0.019 0.000 1.257 73 L HN 0.301 nan 8.230 nan 0.000 0.435 74 H N 1.685 120.475 119.070 -0.466 0.000 2.856 74 H HA 0.288 4.844 4.556 -0.000 0.000 0.355 74 H C -1.688 173.496 175.328 -0.240 0.000 1.079 74 H CA -0.573 55.141 56.048 -0.558 0.000 1.240 74 H CB 2.430 31.544 29.762 -1.080 0.000 1.701 74 H HN 0.429 nan 8.280 nan 0.000 0.527 75 Y N 2.060 122.267 120.300 -0.155 0.000 2.341 75 Y HA 0.147 4.697 4.550 -0.000 0.000 0.338 75 Y C 1.256 177.207 175.900 0.085 0.000 0.965 75 Y CA -0.753 57.383 58.100 0.060 0.000 1.108 75 Y CB 1.476 40.008 38.460 0.119 0.000 1.180 75 Y HN 0.697 nan 8.280 nan 0.000 0.458 76 T N 3.629 117.985 114.554 -0.330 0.000 3.067 76 T HA 0.002 4.352 4.350 0.000 0.000 0.261 76 T C 1.430 175.682 174.700 -0.746 0.000 1.110 76 T CA 0.854 62.729 62.100 -0.375 0.000 1.113 76 T CB -0.135 68.593 68.868 -0.234 0.000 0.917 76 T HN 0.767 nan 8.240 nan 0.000 0.499 77 L N 0.238 120.608 121.223 -1.421 0.000 4.990 77 L HA -0.318 4.022 4.340 0.000 0.000 0.053 77 L C 0.916 177.062 176.870 -1.207 0.000 3.174 77 L CA 2.465 56.503 54.840 -1.337 0.000 1.483 77 L CB -1.455 39.916 42.059 -1.148 0.000 2.968 77 L HN 0.319 nan 8.230 nan 0.000 0.908 78 F N 0.690 120.328 119.950 -0.521 0.000 2.727 78 F HA 0.342 4.870 4.527 0.000 0.000 0.302 78 F C 1.457 177.082 175.800 -0.293 0.000 1.097 78 F CA 0.325 58.092 58.000 -0.388 0.000 1.330 78 F CB -0.670 38.204 39.000 -0.210 0.000 1.084 78 F HN 0.400 nan 8.300 nan 0.000 0.578 79 S N -0.487 115.103 115.700 -0.183 0.000 2.652 79 S HA 0.194 4.664 4.470 0.000 0.000 0.270 79 S C -0.009 174.495 174.600 -0.161 0.000 1.243 79 S CA -0.944 57.176 58.200 -0.133 0.000 0.999 79 S CB 1.205 64.330 63.200 -0.125 0.000 0.973 79 S HN 0.263 nan 8.310 nan 0.000 0.544 80 N N 1.594 120.219 118.700 -0.126 0.000 2.488 80 N HA 0.293 5.033 4.740 0.000 0.000 0.274 80 N C -2.706 172.704 175.510 -0.166 0.000 1.111 80 N CA -1.258 51.712 53.050 -0.132 0.000 0.974 80 N CB 0.461 38.887 38.487 -0.102 0.000 1.089 80 N HN 0.425 nan 8.380 nan 0.000 0.465 81 P HA 0.101 nan 4.420 nan 0.000 0.281 81 P C -0.390 176.805 177.300 -0.175 0.000 1.252 81 P CA -0.457 62.551 63.100 -0.153 0.000 0.778 81 P CB 0.711 32.318 31.700 -0.156 0.000 0.895 82 S N 2.449 118.050 115.700 -0.165 0.000 2.573 82 S HA -0.000 4.470 4.470 0.000 0.000 0.277 82 S C 0.423 174.892 174.600 -0.219 0.000 1.346 82 S CA -0.172 57.866 58.200 -0.271 0.000 1.034 82 S CB -0.506 62.576 63.200 -0.196 0.000 0.879 82 S HN 0.585 nan 8.310 nan 0.000 0.528 83 H N -0.659 118.278 119.070 -0.222 0.000 2.604 83 H HA -0.117 4.439 4.556 -0.000 0.000 0.321 83 H C -0.440 174.941 175.328 0.088 0.000 1.132 83 H CA 1.228 57.224 56.048 -0.086 0.000 1.129 83 H CB -2.473 27.348 29.762 0.097 0.000 1.526 83 H HN 0.735 nan 8.280 nan 0.000 0.415 84 T N 1.542 116.131 114.554 0.059 0.000 2.792 84 T HA 0.454 4.804 4.350 0.000 0.000 0.280 84 T C 0.436 175.462 174.700 0.543 0.000 0.990 84 T CA -0.740 61.480 62.100 0.200 0.000 0.960 84 T CB 2.036 70.907 68.868 0.006 0.000 0.939 84 T HN 0.214 nan 8.240 nan 0.000 0.439 85 L N 6.339 128.007 121.223 0.743 0.000 2.275 85 L HA 0.747 5.087 4.340 0.000 0.000 0.288 85 L C -0.858 176.299 176.870 0.478 0.000 1.046 85 L CA -0.217 54.940 54.840 0.529 0.000 0.805 85 L CB 0.238 42.475 42.059 0.296 0.000 1.193 85 L HN 0.728 nan 8.230 nan 0.000 0.426 86 W N 4.456 125.885 121.300 0.216 0.000 3.039 86 W HA 0.879 5.539 4.660 -0.001 0.000 0.354 86 W C -0.157 176.475 176.519 0.189 0.000 1.206 86 W CA -0.613 56.835 57.345 0.171 0.000 1.134 86 W CB 0.352 29.887 29.460 0.126 0.000 1.493 86 W HN 0.944 nan 8.180 nan 0.000 0.591 87 G N 1.259 110.206 108.800 0.245 0.000 2.337 87 G HA2 -0.050 3.911 3.960 0.000 0.000 0.197 87 G HA3 -0.050 3.911 3.960 0.000 0.000 0.197 87 G C -1.627 173.335 174.900 0.103 0.000 1.238 87 G CA -0.990 44.133 45.100 0.038 0.000 1.119 87 G HN 0.561 nan 8.290 nan 0.000 0.514 88 K N 0.000 120.427 120.400 0.046 0.000 2.235 88 K HA 0.618 4.938 4.320 0.000 0.000 0.266 88 K C -0.998 175.626 176.600 0.040 0.000 0.980 88 K CA -0.653 55.669 56.287 0.058 0.000 0.849 88 K CB 2.229 34.763 32.500 0.057 0.000 1.098 88 K HN 0.464 nan 8.250 nan 0.000 0.445 89 L N 2.986 124.240 121.223 0.051 0.000 2.294 89 L HA 0.224 4.564 4.340 0.000 0.000 0.283 89 L C 0.159 177.058 176.870 0.047 0.000 1.015 89 L CA 0.177 55.046 54.840 0.048 0.000 0.831 89 L CB 1.264 43.351 42.059 0.047 0.000 1.217 89 L HN 0.683 nan 8.230 nan 0.000 0.420 90 D N 1.538 121.967 120.400 0.048 0.000 2.324 90 D HA 0.145 4.785 4.640 0.000 0.000 0.212 90 D C -0.034 176.301 176.300 0.059 0.000 0.984 90 D CA 0.906 54.935 54.000 0.050 0.000 0.885 90 D CB 0.624 41.450 40.800 0.043 0.000 0.996 90 D HN 0.539 nan 8.370 nan 0.000 0.505 91 S N -0.667 115.070 115.700 0.063 0.000 2.579 91 S HA 0.605 5.075 4.470 0.000 0.000 0.272 91 S C -1.220 173.430 174.600 0.084 0.000 1.141 91 S CA -1.031 57.216 58.200 0.077 0.000 0.843 91 S CB 1.820 65.055 63.200 0.057 0.000 1.122 91 S HN 0.013 nan 8.310 nan 0.000 0.468 92 I N 1.301 121.938 120.570 0.112 0.000 2.512 92 I HA 0.641 4.811 4.170 0.000 0.000 0.287 92 I C -0.384 175.783 176.117 0.083 0.000 1.069 92 I CA -0.595 60.764 61.300 0.098 0.000 1.056 92 I CB 1.364 39.400 38.000 0.059 0.000 1.229 92 I HN 1.055 nan 8.210 nan 0.000 0.429 93 A N 7.937 130.775 122.820 0.030 0.000 2.331 93 A HA 0.894 5.214 4.320 0.000 0.000 0.320 93 A C -0.965 176.586 177.584 -0.056 0.000 1.138 93 A CA -0.465 51.548 52.037 -0.038 0.000 0.790 93 A CB 1.203 20.186 19.000 -0.029 0.000 1.206 93 A HN 0.642 nan 8.150 nan 0.000 0.470 94 L N 2.333 123.472 121.223 -0.139 0.000 2.346 94 L HA 0.871 5.211 4.340 0.000 0.000 0.274 94 L C 0.731 177.615 176.870 0.024 0.000 1.007 94 L CA -0.254 54.460 54.840 -0.211 0.000 0.818 94 L CB 2.227 43.937 42.059 -0.582 0.000 1.284 94 L HN 0.985 nan 8.230 nan 0.000 0.424 95 G N 1.014 109.976 108.800 0.271 0.000 2.512 95 G HA2 0.151 4.111 3.960 0.000 0.000 0.186 95 G HA3 0.151 4.111 3.960 0.000 0.000 0.186 95 G C -2.247 172.856 174.900 0.338 0.000 1.189 95 G CA -0.265 45.002 45.100 0.279 0.000 0.994 95 G HN 0.475 nan 8.290 nan 0.000 0.506 96 D N 0.390 120.901 120.400 0.185 0.000 2.896 96 D HA 0.534 5.174 4.640 0.000 0.000 0.241 96 D C -0.842 175.505 176.300 0.078 0.000 1.188 96 D CA 0.439 54.517 54.000 0.131 0.000 0.879 96 D CB 1.638 42.483 40.800 0.075 0.000 1.553 96 D HN 0.723 nan 8.370 nan 0.000 0.515 97 T N 1.786 116.378 114.554 0.064 0.000 0.600 97 T HA -0.151 4.199 4.350 0.000 0.000 0.767 97 T C -0.033 174.681 174.700 0.024 0.000 0.991 97 T CA 0.039 62.157 62.100 0.030 0.000 4.044 97 T CB -0.836 68.041 68.868 0.015 0.000 2.284 97 T HN 0.375 nan 8.240 nan 0.000 0.395 98 L N 2.403 123.629 121.223 0.006 0.000 2.375 98 L HA 0.747 5.087 4.340 0.000 0.000 0.271 98 L C 0.963 177.853 176.870 0.033 0.000 1.107 98 L CA -0.251 54.590 54.840 0.002 0.000 0.806 98 L CB 1.770 43.794 42.059 -0.058 0.000 1.146 98 L HN 0.790 nan 8.230 nan 0.000 0.447 99 T N 0.716 115.309 114.554 0.065 0.000 2.883 99 T HA 0.751 5.101 4.350 0.000 0.000 0.296 99 T C -0.337 174.413 174.700 0.084 0.000 1.117 99 T CA 0.396 62.530 62.100 0.056 0.000 1.006 99 T CB 1.683 70.564 68.868 0.022 0.000 1.191 99 T HN 1.045 nan 8.240 nan 0.000 0.508 100 G N 0.170 108.976 108.800 0.009 0.000 2.660 100 G HA2 0.387 4.347 3.960 0.000 0.000 0.247 100 G HA3 0.387 4.347 3.960 0.000 0.000 0.247 100 G C 0.275 175.037 174.900 -0.231 0.000 1.328 100 G CA 0.377 45.421 45.100 -0.093 0.000 0.884 100 G HN 1.992 nan 8.290 nan 0.000 0.531 101 G N -2.645 105.870 108.800 -0.475 0.000 2.467 101 G HA2 0.568 4.529 3.960 0.000 0.000 0.103 101 G HA3 0.568 4.529 3.960 0.000 0.000 0.103 101 G C 0.637 175.275 174.900 -0.436 0.000 1.456 101 G CA 1.799 46.537 45.100 -0.602 0.000 1.071 101 G HN 2.493 nan 8.290 nan 0.000 0.307 102 A N -0.032 122.647 122.820 -0.234 0.000 2.596 102 A HA 0.719 5.039 4.320 0.000 0.000 0.276 102 A C 1.173 178.694 177.584 -0.105 0.000 0.962 102 A CA 1.489 53.431 52.037 -0.158 0.000 1.010 102 A CB -0.242 18.689 19.000 -0.116 0.000 1.220 102 A HN 1.572 nan 8.150 nan 0.000 0.549 103 S N -1.065 114.573 115.700 -0.103 0.000 2.965 103 S HA 0.149 4.619 4.470 0.000 0.000 0.165 103 S C 1.605 176.166 174.600 -0.065 0.000 0.735 103 S CA 1.003 59.161 58.200 -0.071 0.000 0.985 103 S CB -0.632 62.533 63.200 -0.059 0.000 0.675 103 S HN 0.222 nan 8.310 nan 0.000 0.592 104 S N 1.072 116.736 115.700 -0.060 0.000 2.484 104 S HA 0.251 4.721 4.470 0.000 0.000 0.250 104 S C 0.908 175.474 174.600 -0.056 0.000 0.995 104 S CA 1.187 59.357 58.200 -0.051 0.000 0.967 104 S CB -1.083 62.091 63.200 -0.045 0.000 0.752 104 S HN 1.135 nan 8.310 nan 0.000 0.517 105 G N -1.450 107.304 108.800 -0.078 0.000 2.530 105 G HA2 0.392 4.352 3.960 0.000 0.000 0.081 105 G HA3 0.392 4.352 3.960 0.000 0.000 0.081 105 G C -0.058 174.766 174.900 -0.126 0.000 1.062 105 G CA -0.118 44.934 45.100 -0.080 0.000 1.108 105 G HN 0.523 nan 8.290 nan 0.000 0.466 106 G N -1.221 107.509 108.800 -0.117 0.000 2.782 106 G HA2 0.580 4.540 3.960 0.000 0.000 0.201 106 G HA3 0.580 4.540 3.960 0.000 0.000 0.201 106 G C -1.030 173.746 174.900 -0.206 0.000 1.374 106 G CA -0.687 44.307 45.100 -0.177 0.000 1.039 106 G HN 0.486 nan 8.290 nan 0.000 0.576 107 Y N -0.234 120.032 120.300 -0.057 0.000 2.301 107 Y HA 0.579 5.129 4.550 0.000 0.000 0.325 107 Y C 0.793 176.655 175.900 -0.063 0.000 1.203 107 Y CA 0.341 58.396 58.100 -0.074 0.000 1.255 107 Y CB 1.656 40.047 38.460 -0.115 0.000 1.232 107 Y HN 0.656 nan 8.280 nan 0.000 0.501 108 A N 2.190 125.091 122.820 0.135 0.000 2.593 108 A HA 0.809 5.129 4.320 0.000 0.000 0.290 108 A C -1.884 175.723 177.584 0.039 0.000 1.126 108 A CA -0.864 51.206 52.037 0.055 0.000 0.695 108 A CB 1.206 20.219 19.000 0.022 0.000 1.290 108 A HN 0.670 nan 8.150 nan 0.000 0.414 109 L N 0.691 121.924 121.223 0.017 0.000 2.317 109 L HA 0.364 4.704 4.340 0.000 0.000 0.281 109 L C 0.181 177.059 176.870 0.013 0.000 1.024 109 L CA -0.797 54.055 54.840 0.019 0.000 0.810 109 L CB 1.643 43.716 42.059 0.024 0.000 1.240 109 L HN 0.804 nan 8.230 nan 0.000 0.427 110 D N 0.102 120.512 120.400 0.016 0.000 2.144 110 D HA -0.087 4.553 4.640 0.000 0.000 0.200 110 D C 0.711 177.014 176.300 0.004 0.000 0.978 110 D CA 1.155 55.159 54.000 0.007 0.000 0.833 110 D CB 0.393 41.197 40.800 0.007 0.000 0.961 110 D HN 0.322 nan 8.370 nan 0.000 0.470 111 S N -0.011 115.700 115.700 0.017 0.000 2.733 111 S HA 0.227 4.697 4.470 0.000 0.000 0.307 111 S C -0.942 173.673 174.600 0.026 0.000 1.127 111 S CA -0.726 57.484 58.200 0.017 0.000 1.097 111 S CB 0.927 64.145 63.200 0.029 0.000 1.003 111 S HN -0.000 nan 8.310 nan 0.000 0.477 112 Q N 3.712 123.508 119.800 -0.006 0.000 2.368 112 Q HA 0.353 4.693 4.340 0.000 0.000 0.256 112 Q C 0.425 176.389 176.000 -0.060 0.000 0.980 112 Q CA -0.283 55.503 55.803 -0.028 0.000 0.887 112 Q CB 0.816 29.521 28.738 -0.055 0.000 1.221 112 Q HN 0.786 nan 8.270 nan 0.000 0.458 113 E N 2.065 122.231 120.200 -0.057 0.000 2.075 113 E HA 0.060 4.410 4.350 0.000 0.000 0.190 113 E C -0.359 176.010 176.600 -0.386 0.000 0.969 113 E CA 0.534 56.867 56.400 -0.112 0.000 0.815 113 E CB 0.781 30.468 29.700 -0.021 0.000 0.776 113 E HN 0.347 nan 8.360 nan 0.000 0.457 114 V N 0.499 120.126 119.914 -0.479 0.000 2.932 114 V HA 0.325 4.445 4.120 0.000 0.000 0.307 114 V C -0.999 174.772 176.094 -0.539 0.000 1.147 114 V CA -0.850 61.053 62.300 -0.662 0.000 0.951 114 V CB 2.112 33.295 31.823 -1.066 0.000 1.031 114 V HN 0.212 nan 8.190 nan 0.000 0.426 115 S N 2.559 117.902 115.700 -0.596 0.000 2.549 115 S HA 0.882 5.352 4.470 0.000 0.000 0.280 115 S C -1.469 172.742 174.600 -0.649 0.000 1.109 115 S CA -0.620 57.293 58.200 -0.479 0.000 0.905 115 S CB 1.926 64.996 63.200 -0.217 0.000 1.081 115 S HN 0.373 nan 8.310 nan 0.000 0.477 116 F N 1.254 121.190 119.950 -0.023 0.000 2.477 116 F HA 0.716 5.243 4.527 -0.000 0.000 0.335 116 F C 0.566 176.368 175.800 0.004 0.000 1.130 116 F CA -0.275 57.727 58.000 0.004 0.000 0.948 116 F CB 2.230 41.221 39.000 -0.015 0.000 1.154 116 F HN 0.687 nan 8.300 nan 0.000 0.439 117 S N 0.962 116.751 115.700 0.149 0.000 2.709 117 S HA 0.406 4.877 4.470 0.000 0.000 0.302 117 S C -0.270 174.387 174.600 0.095 0.000 1.127 117 S CA -1.042 57.217 58.200 0.098 0.000 0.905 117 S CB 1.539 64.770 63.200 0.051 0.000 1.151 117 S HN 0.677 nan 8.310 nan 0.000 0.510 118 N N 0.202 118.943 118.700 0.069 0.000 2.740 118 N HA -0.139 4.601 4.740 0.000 0.000 0.248 118 N C 0.276 175.824 175.510 0.063 0.000 1.062 118 N CA 0.353 53.438 53.050 0.060 0.000 0.704 118 N CB -1.696 36.826 38.487 0.058 0.000 0.968 118 N HN 0.590 nan 8.380 nan 0.000 0.547 119 L N -0.789 120.473 121.223 0.064 0.000 2.141 119 L HA 0.040 4.380 4.340 0.000 0.000 0.209 119 L C 2.057 178.951 176.870 0.041 0.000 1.094 119 L CA 0.962 55.834 54.840 0.053 0.000 0.763 119 L CB -0.528 41.558 42.059 0.045 0.000 0.908 119 L HN 0.559 nan 8.230 nan 0.000 0.437 120 G N 0.648 109.474 108.800 0.043 0.000 2.179 120 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 120 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 120 G C 0.178 175.104 174.900 0.042 0.000 1.010 120 G CA -0.042 45.083 45.100 0.041 0.000 0.736 120 G HN 0.236 nan 8.290 nan 0.000 0.513 121 L N 0.292 121.542 121.223 0.044 0.000 2.326 121 L HA 0.609 4.949 4.340 0.000 0.000 0.278 121 L C -0.238 176.672 176.870 0.067 0.000 1.092 121 L CA -0.603 54.267 54.840 0.050 0.000 0.810 121 L CB 1.408 43.492 42.059 0.043 0.000 1.153 121 L HN 0.120 nan 8.230 nan 0.000 0.439 122 D N 1.580 122.028 120.400 0.080 0.000 2.736 122 D HA 0.290 4.930 4.640 0.000 0.000 0.243 122 D C -1.390 174.988 176.300 0.131 0.000 1.304 122 D CA -0.221 53.844 54.000 0.109 0.000 0.934 122 D CB 1.932 42.792 40.800 0.100 0.000 1.382 122 D HN 0.324 nan 8.370 nan 0.000 0.571 123 S N 4.757 120.568 115.700 0.184 0.000 2.498 123 S HA 0.570 5.040 4.470 0.000 0.000 0.317 123 S C -2.435 172.343 174.600 0.296 0.000 1.090 123 S CA -1.048 57.273 58.200 0.202 0.000 1.089 123 S CB 2.020 65.346 63.200 0.209 0.000 0.997 123 S HN 0.384 nan 8.310 nan 0.000 0.470 124 P HA 0.236 nan 4.420 nan 0.000 0.274 124 P C 0.898 178.150 177.300 -0.080 0.000 1.231 124 P CA -0.559 62.604 63.100 0.105 0.000 0.790 124 P CB 0.906 32.615 31.700 0.014 0.000 0.951 125 I N 2.074 122.310 120.570 -0.557 0.000 2.335 125 I HA -0.285 3.886 4.170 0.000 0.000 0.251 125 I C 2.069 177.918 176.117 -0.447 0.000 1.129 125 I CA 1.618 62.359 61.300 -0.933 0.000 1.402 125 I CB -0.319 36.677 38.000 -1.673 0.000 1.069 125 I HN 0.389 nan 8.210 nan 0.000 0.424 126 A N -0.157 122.477 122.820 -0.310 0.000 2.024 126 A HA -0.277 4.043 4.320 0.000 0.000 0.220 126 A C 2.130 179.635 177.584 -0.132 0.000 1.164 126 A CA 1.688 53.608 52.037 -0.194 0.000 0.643 126 A CB -0.571 18.345 19.000 -0.140 0.000 0.806 126 A HN 0.653 nan 8.150 nan 0.000 0.451 127 Q N -1.141 118.598 119.800 -0.100 0.000 2.435 127 Q HA 0.259 4.599 4.340 0.000 0.000 0.207 127 Q C 1.408 177.367 176.000 -0.069 0.000 0.956 127 Q CA 0.190 55.960 55.803 -0.055 0.000 0.917 127 Q CB -0.207 28.529 28.738 -0.005 0.000 0.997 127 Q HN 0.802 nan 8.270 nan 0.000 0.497 128 G N 1.561 110.295 108.800 -0.110 0.000 2.574 128 G HA2 -0.400 3.560 3.960 0.000 0.000 0.282 128 G HA3 -0.400 3.560 3.960 0.000 0.000 0.282 128 G C 0.227 175.032 174.900 -0.159 0.000 1.257 128 G CA 0.287 45.305 45.100 -0.137 0.000 0.956 128 G HN 0.385 nan 8.290 nan 0.000 0.560 129 R N 0.683 121.020 120.500 -0.272 0.000 2.328 129 R HA 0.032 4.373 4.340 0.000 0.000 0.207 129 R C 1.237 177.461 176.300 -0.126 0.000 1.056 129 R CA 1.001 56.802 56.100 -0.498 0.000 1.016 129 R CB -0.078 29.899 30.300 -0.538 0.000 0.872 129 R HN 0.481 nan 8.270 nan 0.000 0.471 130 D N 0.398 120.768 120.400 -0.050 0.000 2.340 130 D HA 0.014 4.654 4.640 0.000 0.000 0.220 130 D C 0.872 177.205 176.300 0.054 0.000 1.039 130 D CA 0.336 54.347 54.000 0.018 0.000 0.866 130 D CB 0.215 41.015 40.800 0.001 0.000 0.913 130 D HN 0.199 nan 8.370 nan 0.000 0.523 131 G N 0.282 109.125 108.800 0.072 0.000 2.527 131 G HA2 0.109 4.069 3.960 0.000 0.000 0.248 131 G HA3 0.109 4.069 3.960 0.000 0.000 0.248 131 G C 1.119 176.102 174.900 0.138 0.000 1.231 131 G CA -0.226 44.939 45.100 0.108 0.000 0.838 131 G HN -0.081 nan 8.290 nan 0.000 0.570 132 T N 1.475 116.093 114.554 0.107 0.000 2.788 132 T HA -0.161 4.189 4.350 0.000 0.000 0.268 132 T C 2.647 177.405 174.700 0.098 0.000 1.044 132 T CA 1.270 63.421 62.100 0.086 0.000 1.139 132 T CB -0.131 68.771 68.868 0.057 0.000 0.867 132 T HN 0.196 nan 8.240 nan 0.000 0.454 133 V N 1.210 121.200 119.914 0.128 0.000 2.295 133 V HA -0.219 3.901 4.120 0.000 0.000 0.246 133 V C 2.398 178.573 176.094 0.135 0.000 1.049 133 V CA 1.752 64.124 62.300 0.120 0.000 1.024 133 V CB -0.689 31.225 31.823 0.151 0.000 0.648 133 V HN 0.630 nan 8.190 nan 0.000 0.447 134 H N 0.889 120.030 119.070 0.118 0.000 2.293 134 H HA -0.151 4.404 4.556 -0.000 0.000 0.300 134 H C 2.396 177.798 175.328 0.124 0.000 1.082 134 H CA 2.109 58.234 56.048 0.128 0.000 1.308 134 H CB 0.090 29.930 29.762 0.130 0.000 1.375 134 H HN 0.389 nan 8.280 nan 0.000 0.495 135 K N -0.014 120.506 120.400 0.201 0.000 2.063 135 K HA -0.094 4.226 4.320 0.000 0.000 0.208 135 K C 2.382 178.995 176.600 0.021 0.000 1.048 135 K CA 1.324 57.693 56.287 0.136 0.000 0.928 135 K CB 0.025 32.602 32.500 0.129 0.000 0.713 135 K HN 0.080 nan 8.250 nan 0.000 0.442 136 V N 0.904 120.812 119.914 -0.010 0.000 2.261 136 V HA -0.224 3.896 4.120 0.000 0.000 0.246 136 V C 2.247 178.252 176.094 -0.148 0.000 1.047 136 V CA 1.602 63.853 62.300 -0.081 0.000 1.015 136 V CB -0.235 31.543 31.823 -0.076 0.000 0.642 136 V HN 0.091 nan 8.190 nan 0.000 0.446 137 V N -1.440 118.402 119.914 -0.120 0.000 2.407 137 V HA -0.214 3.906 4.120 0.000 0.000 0.245 137 V C 2.186 178.196 176.094 -0.140 0.000 1.041 137 V CA 1.939 64.152 62.300 -0.146 0.000 1.040 137 V CB -0.751 31.044 31.823 -0.047 0.000 0.671 137 V HN 0.613 nan 8.190 nan 0.000 0.455 138 Y N 2.090 122.213 120.300 -0.294 0.000 2.274 138 Y HA -0.081 4.469 4.550 -0.000 0.000 0.290 138 Y C 2.288 178.114 175.900 -0.123 0.000 1.145 138 Y CA 1.303 59.249 58.100 -0.256 0.000 1.203 138 Y CB -0.724 37.473 38.460 -0.439 0.000 0.984 138 Y HN 0.202 nan 8.280 nan 0.000 0.533 139 G N 0.197 108.916 108.800 -0.135 0.000 2.418 139 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 139 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 139 G C 1.707 176.480 174.900 -0.211 0.000 1.158 139 G CA 1.163 46.173 45.100 -0.150 0.000 0.771 139 G HN 0.444 nan 8.290 nan 0.000 0.545 140 L N -0.242 120.803 121.223 -0.296 0.000 2.083 140 L HA -0.065 4.275 4.340 0.000 0.000 0.209 140 L C 3.066 179.772 176.870 -0.273 0.000 1.083 140 L CA 1.075 55.675 54.840 -0.401 0.000 0.752 140 L CB -0.332 41.149 42.059 -0.963 0.000 0.899 140 L HN 0.255 nan 8.230 nan 0.000 0.433 141 M N -1.255 118.252 119.600 -0.156 0.000 2.296 141 M HA -0.126 4.354 4.480 0.000 0.000 0.265 141 M C 1.641 177.974 176.300 0.056 0.000 1.064 141 M CA 1.322 56.688 55.300 0.110 0.000 1.109 141 M CB -0.103 32.481 32.600 -0.028 0.000 1.396 141 M HN 0.071 nan 8.290 nan 0.000 0.430 142 S N -0.484 115.098 115.700 -0.198 0.000 2.572 142 S HA 0.334 4.804 4.470 0.000 0.000 0.228 142 S C 1.009 175.587 174.600 -0.037 0.000 0.963 142 S CA 0.324 58.428 58.200 -0.161 0.000 0.939 142 S CB 0.402 63.385 63.200 -0.362 0.000 0.804 142 S HN 0.696 nan 8.310 nan 0.000 0.480 143 G N 2.515 111.331 108.800 0.027 0.000 2.182 143 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 143 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 143 G C -0.466 174.437 174.900 0.005 0.000 1.042 143 G CA 0.148 45.273 45.100 0.041 0.000 0.775 143 G HN 0.491 nan 8.290 nan 0.000 0.501 144 D N -0.113 120.274 120.400 -0.021 0.000 2.330 144 D HA 0.446 5.086 4.640 0.000 0.000 0.249 144 D C 1.143 177.418 176.300 -0.042 0.000 1.306 144 D CA 0.152 54.139 54.000 -0.021 0.000 0.956 144 D CB 0.399 41.189 40.800 -0.017 0.000 1.261 144 D HN 0.270 nan 8.370 nan 0.000 0.544 145 S N 0.875 116.558 115.700 -0.029 0.000 2.754 145 S HA 0.022 4.492 4.470 0.000 0.000 0.223 145 S C 1.471 176.027 174.600 -0.073 0.000 0.951 145 S CA -0.156 58.004 58.200 -0.066 0.000 0.954 145 S CB 0.069 63.247 63.200 -0.036 0.000 0.780 145 S HN 0.202 nan 8.310 nan 0.000 0.509 146 S N 2.371 118.042 115.700 -0.048 0.000 2.370 146 S HA -0.076 4.394 4.470 0.000 0.000 0.226 146 S C 2.299 176.865 174.600 -0.056 0.000 1.033 146 S CA 1.299 59.473 58.200 -0.043 0.000 1.011 146 S CB -0.700 62.487 63.200 -0.022 0.000 0.852 146 S HN 0.843 nan 8.310 nan 0.000 0.457 147 A N 1.220 124.008 122.820 -0.054 0.000 1.898 147 A HA -0.015 4.305 4.320 0.000 0.000 0.216 147 A C 2.124 179.652 177.584 -0.094 0.000 1.181 147 A CA 1.339 53.344 52.037 -0.053 0.000 0.620 147 A CB -0.670 18.313 19.000 -0.028 0.000 0.819 147 A HN 0.418 nan 8.150 nan 0.000 0.442 148 L N -0.083 121.057 121.223 -0.139 0.000 2.017 148 L HA -0.190 4.150 4.340 0.000 0.000 0.208 148 L C 2.427 179.160 176.870 -0.228 0.000 1.073 148 L CA 2.323 57.039 54.840 -0.208 0.000 0.745 148 L CB -0.846 41.047 42.059 -0.276 0.000 0.894 148 L HN 0.503 nan 8.230 nan 0.000 0.432 149 Q N -0.551 119.139 119.800 -0.184 0.000 2.096 149 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 149 Q C 2.073 177.993 176.000 -0.133 0.000 0.982 149 Q CA 1.539 57.244 55.803 -0.164 0.000 0.850 149 Q CB -0.615 28.062 28.738 -0.102 0.000 0.901 149 Q HN 0.726 nan 8.270 nan 0.000 0.422 150 G N 0.386 109.126 108.800 -0.099 0.000 2.402 150 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 150 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 150 G C 1.389 176.244 174.900 -0.077 0.000 1.162 150 G CA 0.391 45.448 45.100 -0.072 0.000 0.777 150 G HN 0.173 nan 8.290 nan 0.000 0.539 151 Q N 0.072 119.817 119.800 -0.092 0.000 2.079 151 Q HA -0.005 4.335 4.340 0.000 0.000 0.200 151 Q C 2.735 178.674 176.000 -0.102 0.000 0.974 151 Q CA 0.570 56.324 55.803 -0.082 0.000 0.840 151 Q CB -0.295 28.394 28.738 -0.082 0.000 0.898 151 Q HN 0.401 nan 8.270 nan 0.000 0.430 152 I N 1.100 121.569 120.570 -0.169 0.000 2.226 152 I HA -0.228 3.942 4.170 0.000 0.000 0.245 152 I C 2.000 178.053 176.117 -0.107 0.000 1.100 152 I CA 1.325 62.515 61.300 -0.184 0.000 1.374 152 I CB -1.171 36.611 38.000 -0.363 0.000 1.057 152 I HN 0.202 nan 8.210 nan 0.000 0.413 153 D N 0.867 121.205 120.400 -0.102 0.000 2.097 153 D HA -0.145 4.495 4.640 0.000 0.000 0.195 153 D C 2.232 178.504 176.300 -0.047 0.000 0.989 153 D CA 1.613 55.571 54.000 -0.069 0.000 0.827 153 D CB 0.174 40.935 40.800 -0.064 0.000 0.966 153 D HN 0.266 nan 8.370 nan 0.000 0.456 154 A N -0.037 122.757 122.820 -0.043 0.000 1.902 154 A HA -0.104 4.216 4.320 0.000 0.000 0.217 154 A C 2.365 179.938 177.584 -0.018 0.000 1.181 154 A CA 1.066 53.087 52.037 -0.027 0.000 0.623 154 A CB -0.848 18.138 19.000 -0.023 0.000 0.818 154 A HN 0.366 nan 8.150 nan 0.000 0.443 155 L N -0.751 120.459 121.223 -0.021 0.000 2.093 155 L HA -0.157 4.183 4.340 0.000 0.000 0.208 155 L C 2.511 179.382 176.870 0.002 0.000 1.085 155 L CA 0.891 55.729 54.840 -0.004 0.000 0.755 155 L CB -0.428 41.631 42.059 0.001 0.000 0.904 155 L HN 0.379 nan 8.230 nan 0.000 0.435 156 L N -0.575 120.644 121.223 -0.007 0.000 2.072 156 L HA -0.186 4.154 4.340 0.000 0.000 0.205 156 L C 2.506 179.372 176.870 -0.007 0.000 1.079 156 L CA 1.257 56.095 54.840 -0.004 0.000 0.752 156 L CB -0.399 41.650 42.059 -0.016 0.000 0.906 156 L HN 0.161 nan 8.230 nan 0.000 0.436 157 K N 0.133 120.526 120.400 -0.012 0.000 2.209 157 K HA -0.097 4.223 4.320 0.000 0.000 0.204 157 K C 2.132 178.730 176.600 -0.003 0.000 1.048 157 K CA 1.068 57.349 56.287 -0.010 0.000 0.940 157 K CB -0.176 32.316 32.500 -0.013 0.000 0.729 157 K HN 0.275 nan 8.250 nan 0.000 0.451 158 A N 0.768 123.587 122.820 -0.000 0.000 2.015 158 A HA -0.085 4.235 4.320 0.000 0.000 0.219 158 A C 2.219 179.808 177.584 0.008 0.000 1.163 158 A CA 1.113 53.153 52.037 0.005 0.000 0.646 158 A CB -0.265 18.740 19.000 0.008 0.000 0.806 158 A HN 0.057 nan 8.150 nan 0.000 0.448 159 V N -0.373 119.546 119.914 0.009 0.000 2.331 159 V HA 0.021 4.141 4.120 0.000 0.000 0.242 159 V C 0.692 176.790 176.094 0.007 0.000 1.034 159 V CA 1.630 63.937 62.300 0.012 0.000 1.027 159 V CB -0.178 31.654 31.823 0.015 0.000 0.667 159 V HN 0.654 nan 8.190 nan 0.000 0.457 160 D N -1.351 119.051 120.400 0.003 0.000 2.937 160 D HA 0.170 4.810 4.640 0.000 0.000 0.215 160 D C -2.373 173.924 176.300 -0.004 0.000 1.274 160 D CA -1.136 52.865 54.000 0.000 0.000 0.869 160 D CB 2.514 43.314 40.800 0.001 0.000 1.675 160 D HN -0.024 nan 8.370 nan 0.000 0.538 161 P HA -0.131 nan 4.420 nan 0.000 0.223 161 P C 1.033 178.328 177.300 -0.010 0.000 1.144 161 P CA 0.831 63.927 63.100 -0.007 0.000 0.783 161 P CB 0.183 31.880 31.700 -0.005 0.000 0.771 162 S N -1.733 113.962 115.700 -0.009 0.000 2.558 162 S HA 0.092 4.562 4.470 0.000 0.000 0.217 162 S C 0.928 175.517 174.600 -0.017 0.000 0.975 162 S CA -0.288 57.905 58.200 -0.012 0.000 0.912 162 S CB -0.785 62.410 63.200 -0.009 0.000 0.776 162 S HN 0.036 nan 8.310 nan 0.000 0.526 163 L N 2.512 123.724 121.223 -0.018 0.000 2.379 163 L HA 0.665 5.005 4.340 0.000 0.000 0.269 163 L C 0.344 177.194 176.870 -0.033 0.000 1.084 163 L CA -0.396 54.429 54.840 -0.026 0.000 0.802 163 L CB 1.458 43.504 42.059 -0.020 0.000 1.175 163 L HN 0.459 nan 8.230 nan 0.000 0.448 164 S N 0.071 115.742 115.700 -0.048 0.000 2.636 164 S HA 0.314 4.784 4.470 0.000 0.000 0.266 164 S C 0.278 174.830 174.600 -0.079 0.000 1.147 164 S CA -0.834 57.333 58.200 -0.055 0.000 0.815 164 S CB 0.745 63.917 63.200 -0.046 0.000 1.119 164 S HN 0.631 nan 8.310 nan 0.000 0.470 165 I N -1.271 119.250 120.570 -0.081 0.000 3.001 165 I HA 0.179 4.349 4.170 0.000 0.000 0.268 165 I C 1.041 177.098 176.117 -0.100 0.000 1.267 165 I CA 0.705 61.943 61.300 -0.103 0.000 1.472 165 I CB -0.644 37.300 38.000 -0.093 0.000 1.089 165 I HN 0.407 nan 8.210 nan 0.000 0.468 166 N N 1.252 119.905 118.700 -0.077 0.000 2.398 166 N HA 0.109 4.849 4.740 0.000 0.000 0.188 166 N C 0.136 175.601 175.510 -0.076 0.000 1.122 166 N CA 0.165 53.176 53.050 -0.065 0.000 0.866 166 N CB 0.257 38.717 38.487 -0.045 0.000 0.970 166 N HN 0.314 nan 8.380 nan 0.000 0.462 167 S N 0.131 115.770 115.700 -0.101 0.000 2.584 167 S HA 0.197 4.667 4.470 0.000 0.000 0.273 167 S C 0.715 175.219 174.600 -0.160 0.000 1.311 167 S CA -0.657 57.482 58.200 -0.103 0.000 1.034 167 S CB 1.146 64.287 63.200 -0.098 0.000 0.939 167 S HN 0.342 nan 8.310 nan 0.000 0.513 168 T N 0.220 114.709 114.554 -0.108 0.000 2.860 168 T HA 0.269 4.619 4.350 0.000 0.000 0.299 168 T C 0.858 175.436 174.700 -0.203 0.000 1.045 168 T CA -0.375 61.663 62.100 -0.104 0.000 1.071 168 T CB -0.017 68.857 68.868 0.010 0.000 0.985 168 T HN 0.353 nan 8.240 nan 0.000 0.537 169 F N 0.571 120.388 119.950 -0.221 0.000 2.161 169 F HA -0.047 4.481 4.527 0.002 0.000 0.300 169 F C 2.353 177.883 175.800 -0.451 0.000 1.089 169 F CA 1.394 59.048 58.000 -0.577 0.000 1.282 169 F CB -0.528 37.642 39.000 -1.383 0.000 1.010 169 F HN 0.560 nan 8.300 nan 0.000 0.485 170 D N -0.370 120.008 120.400 -0.038 0.000 2.144 170 D HA -0.194 4.447 4.640 0.000 0.000 0.199 170 D C 2.180 178.510 176.300 0.051 0.000 0.984 170 D CA 1.122 55.176 54.000 0.090 0.000 0.834 170 D CB -0.381 40.494 40.800 0.126 0.000 0.955 170 D HN 0.269 nan 8.370 nan 0.000 0.465 171 Q N 0.585 120.389 119.800 0.007 0.000 2.119 171 Q HA -0.035 4.305 4.340 0.000 0.000 0.201 171 Q C 2.110 178.104 176.000 -0.011 0.000 0.972 171 Q CA 0.992 56.794 55.803 -0.002 0.000 0.847 171 Q CB -0.390 28.337 28.738 -0.019 0.000 0.903 171 Q HN 0.290 nan 8.270 nan 0.000 0.433 172 L N -0.230 120.973 121.223 -0.034 0.000 2.141 172 L HA -0.049 4.291 4.340 0.000 0.000 0.209 172 L C 2.345 179.211 176.870 -0.006 0.000 1.094 172 L CA 0.877 55.702 54.840 -0.026 0.000 0.763 172 L CB -0.701 41.334 42.059 -0.040 0.000 0.908 172 L HN 0.316 nan 8.230 nan 0.000 0.437 173 A N 0.147 122.988 122.820 0.036 0.000 1.929 173 A HA -0.055 4.265 4.320 0.000 0.000 0.216 173 A C 2.531 180.124 177.584 0.015 0.000 1.176 173 A CA 1.377 53.437 52.037 0.039 0.000 0.628 173 A CB -0.524 18.582 19.000 0.176 0.000 0.816 173 A HN 0.357 nan 8.150 nan 0.000 0.444 174 A N -0.242 122.596 122.820 0.030 0.000 2.019 174 A HA 0.226 4.546 4.320 0.000 0.000 0.219 174 A C 2.261 179.852 177.584 0.011 0.000 1.164 174 A CA 1.707 53.758 52.037 0.023 0.000 0.644 174 A CB -0.671 18.345 19.000 0.026 0.000 0.805 174 A HN 1.014 nan 8.150 nan 0.000 0.449 175 A N -1.908 120.914 122.820 0.002 0.000 2.208 175 A HA 0.398 4.718 4.320 0.000 0.000 0.209 175 A C 1.831 179.414 177.584 -0.001 0.000 1.161 175 A CA 1.251 53.288 52.037 0.000 0.000 0.782 175 A CB -0.796 18.202 19.000 -0.004 0.000 0.816 175 A HN 1.841 nan 8.150 nan 0.000 0.477 176 G N -2.247 106.544 108.800 -0.016 0.000 2.141 176 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 176 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 176 G C 0.746 175.618 174.900 -0.046 0.000 0.982 176 G CA 0.469 45.559 45.100 -0.016 0.000 0.662 176 G HN 0.683 nan 8.290 nan 0.000 0.527 177 V N -0.324 119.546 119.914 -0.075 0.000 3.125 177 V HA 0.615 4.735 4.120 0.000 0.000 0.249 177 V C 1.566 177.563 176.094 -0.162 0.000 1.113 177 V CA 1.767 64.036 62.300 -0.051 0.000 1.106 177 V CB 0.441 32.268 31.823 0.006 0.000 0.768 177 V HN 1.170 nan 8.190 nan 0.000 0.468 178 A N -0.699 121.961 122.820 -0.268 0.000 2.350 178 A HA 0.792 5.113 4.320 0.000 0.000 0.318 178 A C -0.924 176.320 177.584 -0.567 0.000 1.132 178 A CA -0.459 51.443 52.037 -0.226 0.000 0.811 178 A CB 0.992 20.083 19.000 0.152 0.000 1.313 178 A HN 0.455 nan 8.150 nan 0.000 0.454 179 H N 0.112 119.271 119.070 0.149 0.000 2.782 179 H HA 0.552 5.108 4.556 0.001 0.000 0.347 179 H C -0.282 174.849 175.328 -0.328 0.000 1.038 179 H CA -0.227 55.804 56.048 -0.028 0.000 1.255 179 H CB 1.706 31.435 29.762 -0.055 0.000 1.623 179 H HN 0.880 nan 8.280 nan 0.000 0.525 180 A N 2.786 125.360 122.820 -0.409 0.000 2.363 180 A HA 0.494 4.814 4.320 0.000 0.000 0.270 180 A C 0.693 178.002 177.584 -0.457 0.000 1.121 180 A CA -0.253 51.264 52.037 -0.867 0.000 0.800 180 A CB 0.222 18.872 19.000 -0.584 0.000 1.052 180 A HN 0.749 nan 8.150 nan 0.000 0.493 181 T N 0.153 114.422 114.554 -0.476 0.000 2.940 181 T HA 0.735 5.085 4.350 0.000 0.000 0.288 181 T C -2.978 171.583 174.700 -0.232 0.000 1.045 181 T CA -2.210 59.726 62.100 -0.275 0.000 1.018 181 T CB 1.203 69.930 68.868 -0.235 0.000 1.151 181 T HN 0.334 nan 8.240 nan 0.000 0.529 182 P HA 0.212 nan 4.420 nan 0.000 0.267 182 P C 0.844 178.063 177.300 -0.136 0.000 1.201 182 P CA -0.036 62.986 63.100 -0.130 0.000 0.775 182 P CB 0.128 31.770 31.700 -0.097 0.000 0.854 183 A N 1.971 124.718 122.820 -0.122 0.000 2.042 183 A HA 0.010 4.330 4.320 0.000 0.000 0.222 183 A C 1.088 178.600 177.584 -0.120 0.000 1.167 183 A CA 2.232 54.191 52.037 -0.131 0.000 0.649 183 A CB -0.957 17.980 19.000 -0.103 0.000 0.809 183 A HN 0.679 nan 8.150 nan 0.000 0.457 184 A N 0.000 122.763 122.820 -0.094 0.000 2.254 184 A HA 0.000 4.320 4.320 0.000 0.000 0.244 184 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 184 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486