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 3mnx_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTCGGT LIRQNWVMTA AHCVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AICSSYWGST VKNSMVCAGG DGRSGCQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGCVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.121 176.094 0.045 0.000 1.182 16 V CA 0.000 62.325 62.300 0.041 0.000 1.235 16 V CB 0.000 31.833 31.823 0.017 0.000 1.184 17 V N 3.279 123.223 119.914 0.051 0.000 2.465 17 V HA 0.716 5.052 4.120 0.360 0.000 0.279 17 V C 1.298 177.423 176.094 0.052 0.000 1.045 17 V CA 0.921 63.250 62.300 0.049 0.000 0.938 17 V CB 1.161 33.012 31.823 0.047 0.000 0.986 17 V HN 1.647 nan 8.190 nan 0.000 0.467 18 G N 3.528 112.359 108.800 0.050 0.000 2.176 18 G HA2 -0.145 4.031 3.960 0.360 0.000 0.252 18 G HA3 -0.145 4.031 3.960 0.360 0.000 0.252 18 G C 0.464 175.406 174.900 0.070 0.000 1.024 18 G CA 0.097 45.231 45.100 0.057 0.000 0.755 18 G HN 1.307 nan 8.290 nan 0.000 0.507 19 G N -1.106 107.733 108.800 0.065 0.000 2.537 19 G HA2 0.880 5.056 3.960 0.360 0.000 0.297 19 G HA3 0.880 5.056 3.960 0.360 0.000 0.297 19 G C 0.243 175.185 174.900 0.070 0.000 1.310 19 G CA 0.591 45.737 45.100 0.076 0.000 1.027 19 G HN 1.410 nan 8.290 nan 0.000 0.505 20 T N -2.778 111.822 114.554 0.077 0.000 2.906 20 T HA 0.541 5.106 4.350 0.360 0.000 0.295 20 T C -0.537 174.194 174.700 0.050 0.000 1.075 20 T CA -0.740 61.400 62.100 0.066 0.000 1.005 20 T CB 2.231 71.148 68.868 0.082 0.000 1.136 20 T HN 0.563 nan 8.240 nan 0.000 0.498 21 E N 0.908 121.136 120.200 0.047 0.000 2.299 21 E HA 0.462 5.028 4.350 0.360 0.000 0.272 21 E C 0.300 176.950 176.600 0.085 0.000 1.043 21 E CA -0.719 55.711 56.400 0.050 0.000 0.895 21 E CB 0.462 30.204 29.700 0.069 0.000 1.011 21 E HN 0.865 nan 8.360 nan 0.000 0.432 22 A N 4.994 127.879 122.820 0.108 0.000 2.445 22 A HA 0.062 4.598 4.320 0.360 0.000 0.242 22 A C 0.125 177.803 177.584 0.157 0.000 1.075 22 A CA -0.447 51.683 52.037 0.155 0.000 0.777 22 A CB 0.478 19.629 19.000 0.251 0.000 1.013 22 A HN 0.707 nan 8.150 nan 0.000 0.493 23 Q N 0.478 120.279 119.800 0.001 0.000 2.392 23 Q HA 0.044 4.599 4.340 0.360 0.000 0.262 23 Q C 1.370 177.311 176.000 -0.098 0.000 1.003 23 Q CA 0.220 55.979 55.803 -0.074 0.000 0.888 23 Q CB 0.551 29.199 28.738 -0.151 0.000 1.260 23 Q HN 0.867 nan 8.270 nan 0.000 0.435 24 R N 1.136 121.510 120.500 -0.210 0.000 2.235 24 R HA -0.094 4.462 4.340 0.360 0.000 0.213 24 R C 0.426 176.746 176.300 0.032 0.000 1.059 24 R CA 1.530 57.497 56.100 -0.222 0.000 0.997 24 R CB -0.021 30.016 30.300 -0.438 0.000 0.884 24 R HN 0.475 nan 8.270 nan 0.000 0.462 25 N N -0.342 118.313 118.700 -0.076 0.000 2.234 25 N HA 0.095 5.051 4.740 0.360 0.000 0.227 25 N C 0.245 175.586 175.510 -0.282 0.000 1.151 25 N CA -0.242 52.713 53.050 -0.158 0.000 0.865 25 N CB 0.761 39.077 38.487 -0.284 0.000 1.066 25 N HN 0.001 nan 8.380 nan 0.000 0.515 26 S N -0.494 114.963 115.700 -0.405 0.000 2.395 26 S HA 0.068 4.753 4.470 0.360 0.000 0.225 26 S C -0.309 173.662 174.600 -1.047 0.000 1.027 26 S CA 0.549 58.220 58.200 -0.882 0.000 0.965 26 S CB -0.152 62.279 63.200 -1.281 0.000 0.812 26 S HN 0.612 nan 8.310 nan 0.000 0.482 27 W N 1.738 122.929 121.300 -0.181 0.000 1.890 27 W HA 0.371 5.251 4.660 0.366 0.000 0.293 27 W C -2.301 174.196 176.519 -0.038 0.000 0.895 27 W CA -1.500 55.728 57.345 -0.196 0.000 1.968 27 W CB 0.587 29.893 29.460 -0.257 0.000 2.198 27 W HN 0.062 nan 8.180 nan 0.000 0.401 28 P HA -0.113 nan 4.420 nan 0.000 0.237 28 P C 1.384 178.778 177.300 0.158 0.000 1.178 28 P CA 1.196 64.370 63.100 0.123 0.000 0.766 28 P CB 0.321 32.042 31.700 0.034 0.000 0.876 29 S N -1.960 113.859 115.700 0.198 0.000 2.548 29 S HA 0.018 4.704 4.470 0.360 0.000 0.215 29 S C 1.048 175.773 174.600 0.208 0.000 0.976 29 S CA -0.302 58.012 58.200 0.191 0.000 0.908 29 S CB -0.641 62.676 63.200 0.196 0.000 0.781 29 S HN 0.033 nan 8.310 nan 0.000 0.519 30 Q N 1.914 121.861 119.800 0.245 0.000 2.332 30 Q HA 0.489 5.045 4.340 0.360 0.000 0.263 30 Q C -0.417 175.746 176.000 0.272 0.000 0.979 30 Q CA -0.258 55.688 55.803 0.238 0.000 0.885 30 Q CB 0.436 29.292 28.738 0.197 0.000 1.218 30 Q HN 0.619 nan 8.270 nan 0.000 0.405 31 I N -0.226 120.510 120.570 0.277 0.000 2.846 31 I HA 0.673 5.059 4.170 0.360 0.000 0.307 31 I C -0.751 175.582 176.117 0.360 0.000 1.053 31 I CA -0.750 60.705 61.300 0.259 0.000 1.050 31 I CB 2.405 40.487 38.000 0.136 0.000 1.239 31 I HN 0.451 nan 8.210 nan 0.000 0.439 32 S N 4.012 119.829 115.700 0.195 0.000 2.433 32 S HA 0.677 5.363 4.470 0.360 0.000 0.310 32 S C -0.853 173.766 174.600 0.031 0.000 1.097 32 S CA -0.566 57.704 58.200 0.116 0.000 1.103 32 S CB 0.582 63.637 63.200 -0.242 0.000 0.992 32 S HN 0.738 nan 8.310 nan 0.000 0.469 33 L N 5.713 126.934 121.223 -0.003 0.000 2.264 33 L HA 0.545 5.101 4.340 0.360 0.000 0.289 33 L C -0.442 176.396 176.870 -0.052 0.000 1.044 33 L CA 0.431 55.253 54.840 -0.030 0.000 0.807 33 L CB 1.054 43.097 42.059 -0.026 0.000 1.192 33 L HN 0.754 nan 8.230 nan 0.000 0.425 34 Q N 3.937 123.763 119.800 0.044 0.000 2.413 34 Q HA 0.437 4.993 4.340 0.360 0.000 0.276 34 Q C -1.364 174.851 176.000 0.358 0.000 1.099 34 Q CA -0.688 55.197 55.803 0.137 0.000 0.814 34 Q CB 2.466 31.268 28.738 0.107 0.000 1.379 34 Q HN 0.700 nan 8.270 nan 0.000 0.436 35 Y N -1.882 118.580 120.300 0.270 0.000 3.310 35 Y HA 0.413 5.167 4.550 0.340 0.000 0.309 35 Y C 1.443 177.381 175.900 0.063 0.000 1.629 35 Y CA -0.605 57.630 58.100 0.224 0.000 0.862 35 Y CB -0.385 38.116 38.460 0.068 0.000 1.296 35 Y HN 0.540 nan 8.280 nan 0.000 0.737 36 S N 0.398 116.007 115.700 -0.151 0.000 2.626 36 S HA -0.035 4.651 4.470 0.360 0.000 0.262 36 S C 0.166 174.666 174.600 -0.168 0.000 0.974 36 S CA 0.804 58.918 58.200 -0.144 0.000 0.971 36 S CB -1.652 61.498 63.200 -0.083 0.000 0.752 36 S HN 0.797 nan 8.310 nan 0.000 0.541 37 S N -1.506 114.050 115.700 -0.241 0.000 2.851 37 S HA 0.797 5.483 4.470 0.360 0.000 0.313 37 S C -1.352 173.008 174.600 -0.401 0.000 1.163 37 S CA -1.145 56.938 58.200 -0.196 0.000 0.850 37 S CB 0.553 63.701 63.200 -0.086 0.000 1.245 37 S HN 0.416 nan 8.310 nan 0.000 0.558 38 W N -0.154 121.051 121.300 -0.157 0.000 2.844 38 W HA 0.783 5.657 4.660 0.356 0.000 0.340 38 W C -0.366 175.993 176.519 -0.267 0.000 1.093 38 W CA -0.519 56.699 57.345 -0.212 0.000 1.212 38 W CB 2.259 31.633 29.460 -0.143 0.000 1.422 38 W HN 0.990 nan 8.180 nan 0.000 0.515 39 A N 1.478 124.169 122.820 -0.215 0.000 2.374 39 A HA 0.478 5.014 4.320 0.360 0.000 0.305 39 A C -1.484 176.016 177.584 -0.141 0.000 1.053 39 A CA -0.846 51.033 52.037 -0.264 0.000 0.726 39 A CB 0.621 19.311 19.000 -0.516 0.000 1.229 39 A HN 0.761 nan 8.150 nan 0.000 0.431 40 H N 1.109 120.129 119.070 -0.083 0.000 2.964 40 H HA 0.312 5.004 4.556 0.226 0.000 0.328 40 H C 0.983 176.381 175.328 0.116 0.000 1.030 40 H CA 1.904 57.938 56.048 -0.022 0.000 1.445 40 H CB 1.076 30.774 29.762 -0.105 0.000 1.449 40 H HN 0.593 nan 8.280 nan 0.000 0.581 41 T N 2.869 117.197 114.554 -0.375 0.000 2.989 41 T HA 0.177 4.743 4.350 0.360 0.000 0.250 41 T C -0.191 174.332 174.700 -0.296 0.000 0.981 41 T CA 0.749 62.772 62.100 -0.128 0.000 0.980 41 T CB -0.241 68.716 68.868 0.148 0.000 1.133 41 T HN 0.814 nan 8.240 nan 0.000 0.489 42 C N -0.852 118.119 119.300 -0.548 0.000 3.249 42 C HA 0.888 5.564 4.460 0.360 0.000 0.350 42 C C 0.608 175.574 174.990 -0.038 0.000 1.431 42 C CA -0.625 58.278 59.018 -0.193 0.000 1.209 42 C CB 0.937 28.622 27.740 -0.092 0.000 1.546 42 C HN 0.415 nan 8.230 nan 0.000 0.450 43 G N -0.666 108.224 108.800 0.150 0.000 2.557 43 G HA2 0.889 5.064 3.960 0.360 0.000 0.302 43 G HA3 0.889 5.064 3.960 0.360 0.000 0.302 43 G C -0.061 174.910 174.900 0.118 0.000 1.311 43 G CA -0.161 45.082 45.100 0.238 0.000 1.030 43 G HN 2.244 nan 8.290 nan 0.000 0.509 44 G N -2.359 106.523 108.800 0.137 0.000 2.441 44 G HA2 0.534 4.710 3.960 0.360 0.000 0.294 44 G HA3 0.534 4.710 3.960 0.360 0.000 0.294 44 G C -1.418 173.545 174.900 0.105 0.000 1.393 44 G CA -0.358 44.795 45.100 0.089 0.000 0.796 44 G HN 0.729 nan 8.290 nan 0.000 0.494 45 T N 0.519 115.126 114.554 0.089 0.000 2.848 45 T HA 0.480 5.045 4.350 0.360 0.000 0.285 45 T C -0.694 174.070 174.700 0.108 0.000 0.995 45 T CA -0.384 61.776 62.100 0.101 0.000 0.970 45 T CB 1.760 70.672 68.868 0.073 0.000 0.976 45 T HN 0.569 nan 8.240 nan 0.000 0.441 46 L N 5.179 126.472 121.223 0.117 0.000 2.418 46 L HA 0.409 4.965 4.340 0.360 0.000 0.274 46 L C 0.836 177.772 176.870 0.111 0.000 1.135 46 L CA 0.267 55.175 54.840 0.112 0.000 0.870 46 L CB -0.059 42.062 42.059 0.103 0.000 1.154 46 L HN 0.785 nan 8.230 nan 0.000 0.462 47 I N 0.758 121.400 120.570 0.121 0.000 4.323 47 I HA 0.412 4.798 4.170 0.360 0.000 0.328 47 I C 0.416 176.592 176.117 0.099 0.000 1.310 47 I CA -0.201 61.157 61.300 0.096 0.000 1.186 47 I CB 0.052 38.093 38.000 0.068 0.000 1.130 47 I HN 0.382 nan 8.210 nan 0.000 0.411 48 R N 1.067 121.659 120.500 0.154 0.000 2.817 48 R HA 0.389 4.945 4.340 0.360 0.000 0.268 48 R C 0.049 176.436 176.300 0.144 0.000 1.027 48 R CA -0.621 55.575 56.100 0.160 0.000 0.928 48 R CB 0.909 31.363 30.300 0.258 0.000 1.228 48 R HN 0.053 nan 8.270 nan 0.000 0.469 49 Q N 0.846 120.709 119.800 0.106 0.000 2.364 49 Q HA -0.128 4.428 4.340 0.360 0.000 0.209 49 Q C 0.621 176.644 176.000 0.037 0.000 0.977 49 Q CA 1.562 57.403 55.803 0.064 0.000 0.885 49 Q CB 0.089 28.853 28.738 0.043 0.000 0.941 49 Q HN 0.430 nan 8.270 nan 0.000 0.464 50 N N -1.714 117.014 118.700 0.046 0.000 2.299 50 N HA 0.037 4.993 4.740 0.360 0.000 0.246 50 N C -1.388 173.971 175.510 -0.252 0.000 1.254 50 N CA -0.166 52.820 53.050 -0.106 0.000 0.879 50 N CB 0.049 38.429 38.487 -0.178 0.000 1.214 50 N HN 0.055 nan 8.380 nan 0.000 0.510 51 W N 0.168 121.462 121.300 -0.009 0.000 2.998 51 W HA 0.628 5.498 4.660 0.350 0.000 0.335 51 W C -0.892 175.627 176.519 -0.001 0.000 1.110 51 W CA -0.758 56.579 57.345 -0.013 0.000 1.230 51 W CB 1.975 31.418 29.460 -0.028 0.000 1.405 51 W HN -0.318 nan 8.180 nan 0.000 0.493 52 V N 4.336 124.404 119.914 0.257 0.000 2.604 52 V HA 0.465 4.801 4.120 0.360 0.000 0.305 52 V C -0.238 175.961 176.094 0.174 0.000 1.043 52 V CA -1.162 61.238 62.300 0.167 0.000 0.888 52 V CB 1.849 33.730 31.823 0.096 0.000 0.995 52 V HN 0.609 nan 8.190 nan 0.000 0.429 53 M N 3.899 123.575 119.600 0.127 0.000 2.238 53 M HA 0.623 5.319 4.480 0.360 0.000 0.350 53 M C -0.373 175.962 176.300 0.057 0.000 1.138 53 M CA 0.377 55.737 55.300 0.101 0.000 1.040 53 M CB 1.494 34.145 32.600 0.085 0.000 1.639 53 M HN 0.844 nan 8.290 nan 0.000 0.451 54 T N 2.612 117.181 114.554 0.025 0.000 2.647 54 T HA 0.799 5.365 4.350 0.360 0.000 0.295 54 T C -1.459 173.173 174.700 -0.114 0.000 1.126 54 T CA -0.460 61.618 62.100 -0.037 0.000 1.040 54 T CB 1.419 70.263 68.868 -0.041 0.000 1.472 54 T HN 0.814 nan 8.240 nan 0.000 0.500 55 A N 0.538 123.232 122.820 -0.210 0.000 2.316 55 A HA 0.709 5.245 4.320 0.360 0.000 0.284 55 A C 1.526 178.837 177.584 -0.454 0.000 1.115 55 A CA 0.276 52.107 52.037 -0.343 0.000 0.812 55 A CB 0.170 18.910 19.000 -0.433 0.000 1.064 55 A HN 1.184 nan 8.150 nan 0.000 0.489 56 A N 1.067 123.516 122.820 -0.619 0.000 1.933 56 A HA -0.177 4.359 4.320 0.360 0.000 0.218 56 A C 1.828 178.991 177.584 -0.702 0.000 1.175 56 A CA 1.874 53.427 52.037 -0.807 0.000 0.628 56 A CB -1.062 17.055 19.000 -1.472 0.000 0.814 56 A HN 1.103 nan 8.150 nan 0.000 0.444 57 H N -1.648 117.009 119.070 -0.688 0.000 2.491 57 H HA -0.086 4.695 4.556 0.375 0.000 0.290 57 H C 1.853 177.137 175.328 -0.074 0.000 1.050 57 H CA 1.402 57.337 56.048 -0.188 0.000 1.309 57 H CB -0.767 29.000 29.762 0.008 0.000 1.392 57 H HN 0.430 nan 8.280 nan 0.000 0.554 58 C N 1.524 120.505 119.300 -0.532 0.000 2.432 58 C HA -0.027 4.649 4.460 0.360 0.000 0.280 58 C C 2.452 177.364 174.990 -0.131 0.000 1.353 58 C CA 0.867 59.700 59.018 -0.309 0.000 1.766 58 C CB -0.671 26.876 27.740 -0.322 0.000 1.924 58 C HN 0.678 nan 8.230 nan 0.000 0.509 59 V N -2.859 116.987 119.914 -0.113 0.000 3.121 59 V HA 0.263 4.599 4.120 0.360 0.000 0.344 59 V C 0.918 177.020 176.094 0.014 0.000 1.390 59 V CA 0.452 62.727 62.300 -0.040 0.000 1.177 59 V CB -0.586 31.218 31.823 -0.032 0.000 1.163 59 V HN 0.189 nan 8.190 nan 0.000 0.484 60 D N 1.776 122.208 120.400 0.052 0.000 2.144 60 D HA -0.041 4.815 4.640 0.360 0.000 0.199 60 D C 1.252 177.594 176.300 0.069 0.000 0.984 60 D CA 1.047 55.122 54.000 0.125 0.000 0.834 60 D CB 0.108 41.030 40.800 0.203 0.000 0.955 60 D HN 0.530 nan 8.370 nan 0.000 0.465 61 R N 1.240 121.754 120.500 0.023 0.000 2.539 61 R HA 0.135 4.691 4.340 0.360 0.000 0.275 61 R C 0.408 176.702 176.300 -0.009 0.000 1.077 61 R CA -0.172 55.921 56.100 -0.011 0.000 1.097 61 R CB 0.683 30.941 30.300 -0.071 0.000 1.018 61 R HN -0.008 nan 8.270 nan 0.000 0.483 62 E N 3.586 123.782 120.200 -0.007 0.000 2.515 62 E HA 0.058 4.624 4.350 0.360 0.000 0.315 62 E C -0.114 176.485 176.600 -0.002 0.000 1.523 62 E CA 0.148 56.551 56.400 0.004 0.000 1.704 62 E CB -0.228 29.477 29.700 0.008 0.000 1.395 62 E HN 0.333 nan 8.360 nan 0.000 0.490 63 L N -0.132 121.089 121.223 -0.002 0.000 2.365 63 L HA 0.382 4.938 4.340 0.360 0.000 0.267 63 L C 0.907 177.815 176.870 0.063 0.000 1.033 63 L CA -0.777 54.072 54.840 0.015 0.000 0.802 63 L CB 1.056 43.106 42.059 -0.015 0.000 1.267 63 L HN -0.062 nan 8.230 nan 0.000 0.457 64 T N 0.383 114.991 114.554 0.089 0.000 2.881 64 T HA 0.661 5.227 4.350 0.360 0.000 0.278 64 T C -0.397 174.460 174.700 0.262 0.000 0.982 64 T CA -0.557 61.621 62.100 0.130 0.000 0.989 64 T CB 1.210 70.122 68.868 0.073 0.000 1.058 64 T HN 0.726 nan 8.240 nan 0.000 0.529 65 R N -1.452 119.119 120.500 0.117 0.000 2.753 65 R HA 0.604 5.160 4.340 0.360 0.000 0.272 65 R C -2.399 173.844 176.300 -0.096 0.000 1.034 65 R CA -0.911 55.117 56.100 -0.121 0.000 0.869 65 R CB 0.493 30.474 30.300 -0.533 0.000 1.264 65 R HN 0.379 nan 8.270 nan 0.000 0.481 66 V N 1.675 121.530 119.914 -0.098 0.000 2.547 66 V HA 0.548 4.884 4.120 0.360 0.000 0.299 66 V C -0.537 175.489 176.094 -0.113 0.000 1.040 66 V CA -0.716 61.540 62.300 -0.073 0.000 0.913 66 V CB 1.945 33.744 31.823 -0.040 0.000 0.992 66 V HN 0.540 nan 8.190 nan 0.000 0.449 67 V N 5.267 125.109 119.914 -0.119 0.000 2.409 67 V HA 0.537 4.873 4.120 0.360 0.000 0.291 67 V C -0.130 175.885 176.094 -0.132 0.000 1.020 67 V CA -0.634 61.533 62.300 -0.221 0.000 0.848 67 V CB 1.653 33.313 31.823 -0.271 0.000 0.990 67 V HN 0.730 nan 8.190 nan 0.000 0.430 68 V N 1.652 121.478 119.914 -0.146 0.000 2.850 68 V HA 0.998 5.334 4.120 0.360 0.000 0.315 68 V C 0.971 177.031 176.094 -0.056 0.000 1.064 68 V CA 0.156 62.434 62.300 -0.037 0.000 0.979 68 V CB 1.130 32.947 31.823 -0.010 0.000 1.039 68 V HN 1.594 nan 8.190 nan 0.000 0.452 69 G N 1.334 110.167 108.800 0.055 0.000 2.160 69 G HA2 -0.237 3.938 3.960 0.360 0.000 0.251 69 G HA3 -0.237 3.938 3.960 0.360 0.000 0.251 69 G C -0.044 174.880 174.900 0.039 0.000 1.008 69 G CA 0.599 45.736 45.100 0.062 0.000 0.724 69 G HN 1.380 nan 8.290 nan 0.000 0.514 70 E N -0.928 119.343 120.200 0.119 0.000 2.277 70 E HA 0.671 5.237 4.350 0.360 0.000 0.274 70 E C 0.766 177.625 176.600 0.432 0.000 1.022 70 E CA -0.606 55.885 56.400 0.151 0.000 0.853 70 E CB 0.891 30.587 29.700 -0.006 0.000 1.086 70 E HN 0.408 nan 8.360 nan 0.000 0.397 71 H N 2.368 121.598 119.070 0.266 0.000 2.089 71 H HA 0.336 5.110 4.556 0.363 0.000 0.206 71 H C -0.545 175.024 175.328 0.401 0.000 0.872 71 H CA 0.004 56.250 56.048 0.330 0.000 0.979 71 H CB 0.488 30.339 29.762 0.149 0.000 1.266 71 H HN 0.386 nan 8.280 nan 0.000 0.389 72 N N 1.322 120.142 118.700 0.199 0.000 2.446 72 N HA 0.113 5.069 4.740 0.360 0.000 0.265 72 N C 0.426 175.943 175.510 0.012 0.000 0.975 72 N CA -0.103 53.009 53.050 0.103 0.000 0.928 72 N CB 1.219 39.775 38.487 0.114 0.000 1.160 72 N HN 0.400 nan 8.380 nan 0.000 0.495 73 L N 2.388 123.555 121.223 -0.093 0.000 2.362 73 L HA -0.079 4.477 4.340 0.360 0.000 0.219 73 L C 1.519 178.340 176.870 -0.081 0.000 1.134 73 L CA 0.730 55.445 54.840 -0.209 0.000 0.807 73 L CB -0.135 41.715 42.059 -0.347 0.000 0.927 73 L HN 0.588 nan 8.230 nan 0.000 0.447 74 N N -2.255 116.428 118.700 -0.027 0.000 2.250 74 N HA 0.036 4.992 4.740 0.360 0.000 0.190 74 N C 0.359 175.875 175.510 0.010 0.000 1.116 74 N CA -0.008 53.038 53.050 -0.006 0.000 0.881 74 N CB 0.615 39.103 38.487 0.003 0.000 1.006 74 N HN 0.243 nan 8.380 nan 0.000 0.491 75 Q N 1.106 120.918 119.800 0.021 0.000 2.387 75 Q HA 0.243 4.799 4.340 0.360 0.000 0.273 75 Q C -1.120 174.901 176.000 0.034 0.000 1.089 75 Q CA -0.706 55.115 55.803 0.029 0.000 0.824 75 Q CB 2.096 30.858 28.738 0.041 0.000 1.367 75 Q HN 0.047 nan 8.270 nan 0.000 0.443 76 N N 0.939 119.656 118.700 0.029 0.000 2.431 76 N HA 0.004 4.960 4.740 0.360 0.000 0.265 76 N C 0.018 175.537 175.510 0.015 0.000 1.184 76 N CA 0.537 53.604 53.050 0.028 0.000 0.943 76 N CB 0.339 38.839 38.487 0.022 0.000 1.080 76 N HN 0.472 nan 8.380 nan 0.000 0.477 77 N N 2.255 120.957 118.700 0.003 0.000 2.392 77 N HA 0.145 5.101 4.740 0.360 0.000 0.177 77 N C 0.846 176.302 175.510 -0.090 0.000 1.066 77 N CA 0.552 53.583 53.050 -0.032 0.000 0.895 77 N CB 0.281 38.752 38.487 -0.027 0.000 0.988 77 N HN 0.737 nan 8.380 nan 0.000 0.457 78 G N 0.187 108.946 108.800 -0.069 0.000 2.148 78 G HA2 -0.299 3.877 3.960 0.360 0.000 0.254 78 G HA3 -0.299 3.877 3.960 0.360 0.000 0.254 78 G C 0.797 175.615 174.900 -0.136 0.000 0.981 78 G CA 1.104 46.156 45.100 -0.080 0.000 0.670 78 G HN 0.482 nan 8.290 nan 0.000 0.528 79 T N -2.934 111.507 114.554 -0.188 0.000 3.087 79 T HA 0.449 5.015 4.350 0.360 0.000 0.283 79 T C 0.343 174.938 174.700 -0.174 0.000 0.956 79 T CA 0.538 62.485 62.100 -0.255 0.000 0.894 79 T CB 0.836 69.346 68.868 -0.597 0.000 1.160 79 T HN 0.302 nan 8.240 nan 0.000 0.532 80 E N 2.140 122.232 120.200 -0.181 0.000 2.354 80 E HA 0.468 5.034 4.350 0.360 0.000 0.269 80 E C -0.350 176.035 176.600 -0.358 0.000 1.036 80 E CA 0.023 56.225 56.400 -0.330 0.000 0.876 80 E CB 0.617 30.009 29.700 -0.513 0.000 1.009 80 E HN 0.481 nan 8.360 nan 0.000 0.416 81 Q N 1.734 121.287 119.800 -0.411 0.000 2.340 81 Q HA 0.425 4.981 4.340 0.360 0.000 0.268 81 Q C -1.240 174.477 176.000 -0.471 0.000 1.031 81 Q CA -0.712 54.908 55.803 -0.305 0.000 0.804 81 Q CB 1.573 30.235 28.738 -0.127 0.000 1.286 81 Q HN 0.506 nan 8.270 nan 0.000 0.448 82 Y N 0.572 120.806 120.300 -0.111 0.000 2.335 82 Y HA 0.619 5.385 4.550 0.359 0.000 0.338 82 Y C -0.364 175.443 175.900 -0.156 0.000 0.977 82 Y CA -0.944 57.051 58.100 -0.175 0.000 1.114 82 Y CB 1.867 40.188 38.460 -0.232 0.000 1.182 82 Y HN 0.358 nan 8.280 nan 0.000 0.463 83 V N 2.805 122.694 119.914 -0.041 0.000 2.851 83 V HA 0.798 5.133 4.120 0.360 0.000 0.307 83 V C -0.083 175.965 176.094 -0.077 0.000 1.129 83 V CA -0.552 61.715 62.300 -0.055 0.000 0.932 83 V CB 1.738 33.527 31.823 -0.056 0.000 1.024 83 V HN 0.901 nan 8.190 nan 0.000 0.426 84 G N 4.176 112.941 108.800 -0.059 0.000 2.594 84 G HA2 0.460 4.635 3.960 0.360 0.000 0.243 84 G HA3 0.460 4.635 3.960 0.360 0.000 0.243 84 G C -0.497 174.376 174.900 -0.045 0.000 1.229 84 G CA -0.274 44.803 45.100 -0.038 0.000 0.843 84 G HN 0.954 nan 8.290 nan 0.000 0.578 85 V N 1.383 121.285 119.914 -0.021 0.000 2.383 85 V HA 0.168 4.504 4.120 0.360 0.000 0.275 85 V C 1.101 177.170 176.094 -0.042 0.000 1.036 85 V CA -0.126 62.150 62.300 -0.040 0.000 0.889 85 V CB 1.204 33.023 31.823 -0.008 0.000 0.985 85 V HN 1.005 nan 8.190 nan 0.000 0.459 86 Q N 4.014 123.760 119.800 -0.091 0.000 2.259 86 Q HA 0.172 4.728 4.340 0.360 0.000 0.201 86 Q C 0.750 176.705 176.000 -0.076 0.000 0.938 86 Q CA 0.846 56.598 55.803 -0.085 0.000 0.872 86 Q CB 0.523 29.184 28.738 -0.128 0.000 0.971 86 Q HN 0.673 nan 8.270 nan 0.000 0.494 87 K N 0.214 120.552 120.400 -0.103 0.000 2.523 87 K HA 0.429 4.965 4.320 0.360 0.000 0.257 87 K C -1.748 174.839 176.600 -0.022 0.000 0.932 87 K CA -0.497 55.756 56.287 -0.056 0.000 0.812 87 K CB 1.561 34.020 32.500 -0.069 0.000 1.326 87 K HN 0.038 nan 8.250 nan 0.000 0.433 88 I N 3.821 124.412 120.570 0.036 0.000 2.389 88 I HA 0.297 4.683 4.170 0.360 0.000 0.288 88 I C -0.815 175.373 176.117 0.119 0.000 0.999 88 I CA -1.141 60.204 61.300 0.076 0.000 1.129 88 I CB 2.000 40.035 38.000 0.058 0.000 1.288 88 I HN 0.210 nan 8.210 nan 0.000 0.444 89 V N 7.389 127.410 119.914 0.178 0.000 2.304 89 V HA 0.298 4.634 4.120 0.360 0.000 0.278 89 V C 0.165 176.422 176.094 0.271 0.000 1.018 89 V CA -0.653 61.769 62.300 0.202 0.000 0.814 89 V CB 1.461 33.394 31.823 0.183 0.000 1.021 89 V HN 0.395 nan 8.190 nan 0.000 0.440 90 V N 3.814 123.858 119.914 0.217 0.000 2.686 90 V HA 0.257 4.592 4.120 0.360 0.000 0.295 90 V C 0.672 176.900 176.094 0.222 0.000 1.057 90 V CA -0.672 61.739 62.300 0.185 0.000 1.012 90 V CB 1.232 33.133 31.823 0.130 0.000 1.006 90 V HN 0.812 nan 8.190 nan 0.000 0.477 91 H N 7.029 126.062 119.070 -0.061 0.000 3.034 91 H HA 0.028 4.799 4.556 0.357 0.000 0.324 91 H C -1.656 173.613 175.328 -0.098 0.000 1.015 91 H CA -1.117 54.724 56.048 -0.345 0.000 1.429 91 H CB 1.647 30.989 29.762 -0.700 0.000 1.429 91 H HN 0.367 nan 8.280 nan 0.000 0.585 92 P HA -0.119 nan 4.420 nan 0.000 0.226 92 P C 0.252 177.645 177.300 0.155 0.000 1.153 92 P CA 1.127 64.177 63.100 -0.083 0.000 0.777 92 P CB 0.035 31.619 31.700 -0.193 0.000 0.794 93 Y N -2.763 117.624 120.300 0.145 0.000 2.457 93 Y HA 0.162 4.929 4.550 0.361 0.000 0.263 93 Y C 1.213 177.062 175.900 -0.084 0.000 1.164 93 Y CA -1.908 56.063 58.100 -0.216 0.000 1.274 93 Y CB -1.269 36.644 38.460 -0.912 0.000 1.097 93 Y HN 0.067 nan 8.280 nan 0.000 0.523 94 W N 3.256 124.630 121.300 0.122 0.000 2.223 94 W HA 0.137 5.024 4.660 0.378 0.000 0.334 94 W C -0.646 175.940 176.519 0.111 0.000 1.334 94 W CA 0.279 57.712 57.345 0.146 0.000 1.246 94 W CB 0.665 30.189 29.460 0.106 0.000 1.184 94 W HN 0.067 nan 8.180 nan 0.000 0.563 95 N N 3.960 122.131 118.700 -0.882 0.000 2.504 95 N HA 0.041 4.996 4.740 0.360 0.000 0.280 95 N C 0.656 175.352 175.510 -1.357 0.000 1.052 95 N CA -0.123 52.419 53.050 -0.846 0.000 0.887 95 N CB 1.612 39.867 38.487 -0.385 0.000 1.323 95 N HN 0.486 nan 8.380 nan 0.000 0.509 96 T N 1.373 115.308 114.554 -1.031 0.000 2.778 96 T HA -0.140 4.425 4.350 0.360 0.000 0.269 96 T C 0.502 174.999 174.700 -0.339 0.000 1.050 96 T CA 1.553 63.347 62.100 -0.509 0.000 1.137 96 T CB -0.127 68.685 68.868 -0.093 0.000 0.860 96 T HN 0.451 nan 8.240 nan 0.000 0.468 97 D N 1.057 121.272 120.400 -0.310 0.000 2.371 97 D HA 0.165 5.021 4.640 0.360 0.000 0.234 97 D C 0.472 176.641 176.300 -0.217 0.000 1.049 97 D CA 0.429 54.306 54.000 -0.204 0.000 0.907 97 D CB 0.054 40.761 40.800 -0.155 0.000 0.891 97 D HN 0.484 nan 8.370 nan 0.000 0.531 98 D N -2.674 117.538 120.400 -0.315 0.000 2.970 98 D HA 0.482 5.338 4.640 0.360 0.000 0.344 98 D C -0.142 175.995 176.300 -0.272 0.000 1.365 98 D CA 0.330 54.176 54.000 -0.257 0.000 0.910 98 D CB 0.641 41.315 40.800 -0.210 0.000 1.445 98 D HN -0.169 nan 8.370 nan 0.000 0.532 99 A N -1.174 121.608 122.820 -0.064 0.000 3.645 99 A HA 0.292 4.828 4.320 0.360 0.000 0.235 99 A C 1.488 178.983 177.584 -0.149 0.000 0.973 99 A CA 1.511 53.526 52.037 -0.037 0.000 1.703 99 A CB -2.210 16.814 19.000 0.040 0.000 0.886 99 A HN 2.058 nan 8.150 nan 0.000 0.780 100 G N -2.536 106.222 108.800 -0.071 0.000 2.512 100 G HA2 0.241 4.417 3.960 0.360 0.000 0.210 100 G HA3 0.241 4.417 3.960 0.360 0.000 0.210 100 G C 0.351 175.234 174.900 -0.028 0.000 1.295 100 G CA 0.637 45.631 45.100 -0.177 0.000 0.934 100 G HN 1.932 nan 8.290 nan 0.000 0.554 101 Y N -1.625 118.733 120.300 0.097 0.000 4.177 101 Y HA -0.151 4.613 4.550 0.357 0.000 0.227 101 Y C 0.793 176.643 175.900 -0.084 0.000 1.154 101 Y CA 0.864 58.891 58.100 -0.121 0.000 1.887 101 Y CB -1.967 36.463 38.460 -0.050 0.000 1.594 101 Y HN 0.759 nan 8.280 nan 0.000 0.668 102 D N 1.627 122.008 120.400 -0.031 0.000 2.558 102 D HA 0.496 5.352 4.640 0.360 0.000 0.221 102 D C -0.073 175.987 176.300 -0.400 0.000 1.143 102 D CA 0.337 54.156 54.000 -0.301 0.000 1.010 102 D CB -0.319 40.423 40.800 -0.097 0.000 1.068 102 D HN 0.475 nan 8.370 nan 0.000 0.511 103 I N 0.811 121.106 120.570 -0.460 0.000 2.841 103 I HA 0.647 5.033 4.170 0.360 0.000 0.298 103 I C -1.905 174.078 176.117 -0.223 0.000 1.304 103 I CA -0.598 60.482 61.300 -0.367 0.000 1.019 103 I CB 1.770 39.444 38.000 -0.543 0.000 1.282 103 I HN 0.236 nan 8.210 nan 0.000 0.432 104 A N 7.068 129.872 122.820 -0.026 0.000 2.574 104 A HA 0.800 5.336 4.320 0.360 0.000 0.297 104 A C -2.124 175.592 177.584 0.221 0.000 1.062 104 A CA -0.515 51.605 52.037 0.138 0.000 0.686 104 A CB 1.754 20.754 19.000 -0.001 0.000 1.285 104 A HN 0.605 nan 8.150 nan 0.000 0.403 105 L N 1.646 123.040 121.223 0.285 0.000 2.346 105 L HA 0.600 5.156 4.340 0.360 0.000 0.276 105 L C -1.005 176.061 176.870 0.327 0.000 1.006 105 L CA -0.538 54.470 54.840 0.280 0.000 0.817 105 L CB 1.696 43.849 42.059 0.156 0.000 1.272 105 L HN 0.612 nan 8.230 nan 0.000 0.421 106 L N 3.594 124.989 121.223 0.288 0.000 2.325 106 L HA 0.558 5.114 4.340 0.360 0.000 0.281 106 L C -0.145 176.661 176.870 -0.105 0.000 1.004 106 L CA -0.530 54.368 54.840 0.098 0.000 0.823 106 L CB 1.740 43.823 42.059 0.040 0.000 1.236 106 L HN 0.568 nan 8.230 nan 0.000 0.415 107 R N 3.538 123.745 120.500 -0.489 0.000 2.265 107 R HA 0.557 5.113 4.340 0.360 0.000 0.314 107 R C -0.785 175.216 176.300 -0.499 0.000 1.053 107 R CA -0.503 54.982 56.100 -1.026 0.000 0.931 107 R CB 0.779 30.286 30.300 -1.322 0.000 1.024 107 R HN 0.600 nan 8.270 nan 0.000 0.457 108 L N 3.557 124.523 121.223 -0.428 0.000 2.399 108 L HA 0.288 4.844 4.340 0.360 0.000 0.266 108 L C 1.428 178.176 176.870 -0.203 0.000 1.114 108 L CA -0.375 54.326 54.840 -0.232 0.000 0.804 108 L CB 1.374 43.335 42.059 -0.164 0.000 1.146 108 L HN 0.830 nan 8.230 nan 0.000 0.451 109 A N 1.767 124.510 122.820 -0.129 0.000 2.015 109 A HA -0.041 4.495 4.320 0.360 0.000 0.219 109 A C 0.700 178.233 177.584 -0.085 0.000 1.163 109 A CA 1.177 53.155 52.037 -0.098 0.000 0.646 109 A CB -0.078 18.886 19.000 -0.060 0.000 0.806 109 A HN 0.779 nan 8.150 nan 0.000 0.448 110 Q N -1.446 118.306 119.800 -0.080 0.000 2.456 110 Q HA 0.547 5.103 4.340 0.360 0.000 0.283 110 Q C -0.900 175.063 176.000 -0.062 0.000 1.084 110 Q CA -0.339 55.429 55.803 -0.059 0.000 0.801 110 Q CB 2.060 30.775 28.738 -0.038 0.000 1.434 110 Q HN 0.155 nan 8.270 nan 0.000 0.419 111 S N 0.623 116.297 115.700 -0.043 0.000 2.523 111 S HA 0.401 5.087 4.470 0.360 0.000 0.275 111 S C -0.021 174.569 174.600 -0.016 0.000 1.281 111 S CA -0.751 57.433 58.200 -0.028 0.000 1.050 111 S CB 0.353 63.546 63.200 -0.011 0.000 0.937 111 S HN 0.449 nan 8.310 nan 0.000 0.492 112 V N 2.166 122.074 119.914 -0.010 0.000 2.953 112 V HA 0.521 4.857 4.120 0.360 0.000 0.304 112 V C 0.331 176.429 176.094 0.007 0.000 1.073 112 V CA -0.574 61.723 62.300 -0.006 0.000 1.064 112 V CB 0.641 32.460 31.823 -0.005 0.000 1.047 112 V HN 0.699 nan 8.190 nan 0.000 0.478 113 T N 4.984 119.543 114.554 0.008 0.000 2.806 113 T HA 0.555 5.120 4.350 0.360 0.000 0.290 113 T C -0.052 174.663 174.700 0.024 0.000 0.966 113 T CA -0.272 61.837 62.100 0.015 0.000 1.060 113 T CB 0.698 69.574 68.868 0.014 0.000 0.927 113 T HN 0.592 nan 8.240 nan 0.000 0.485 114 L N 4.506 125.744 121.223 0.025 0.000 2.350 114 L HA 0.536 5.092 4.340 0.360 0.000 0.275 114 L C 0.475 177.359 176.870 0.023 0.000 1.099 114 L CA -0.586 54.270 54.840 0.027 0.000 0.808 114 L CB 0.478 42.550 42.059 0.022 0.000 1.149 114 L HN 0.819 nan 8.230 nan 0.000 0.442 115 N N -1.253 117.460 118.700 0.022 0.000 3.449 115 N HA 0.065 5.021 4.740 0.360 0.000 0.312 115 N C 0.141 175.609 175.510 -0.071 0.000 1.557 115 N CA -0.202 52.848 53.050 0.001 0.000 0.864 115 N CB 0.384 38.906 38.487 0.058 0.000 1.799 115 N HN 0.314 nan 8.380 nan 0.000 0.554 116 S N -1.944 113.632 115.700 -0.206 0.000 2.507 116 S HA -0.067 4.619 4.470 0.360 0.000 0.235 116 S C 0.451 174.752 174.600 -0.499 0.000 0.988 116 S CA 0.662 58.627 58.200 -0.393 0.000 0.944 116 S CB -0.806 62.075 63.200 -0.533 0.000 0.762 116 S HN 0.545 nan 8.310 nan 0.000 0.526 117 Y N 0.721 121.011 120.300 -0.017 0.000 2.462 117 Y HA 0.514 5.277 4.550 0.355 0.000 0.261 117 Y C 0.284 176.197 175.900 0.021 0.000 1.146 117 Y CA -0.538 57.561 58.100 -0.002 0.000 1.283 117 Y CB 0.560 39.019 38.460 -0.001 0.000 1.090 117 Y HN 0.117 nan 8.280 nan 0.000 0.526 118 V N 1.908 121.892 119.914 0.117 0.000 2.462 118 V HA 0.398 4.733 4.120 0.360 0.000 0.288 118 V C -0.760 175.369 176.094 0.058 0.000 1.020 118 V CA -0.777 61.580 62.300 0.095 0.000 0.857 118 V CB 1.348 33.221 31.823 0.083 0.000 1.013 118 V HN -0.003 nan 8.190 nan 0.000 0.431 119 Q N 3.143 122.983 119.800 0.066 0.000 2.456 119 Q HA 0.616 5.172 4.340 0.360 0.000 0.284 119 Q C -0.980 175.066 176.000 0.077 0.000 1.061 119 Q CA -0.800 55.036 55.803 0.055 0.000 0.799 119 Q CB 3.339 32.099 28.738 0.038 0.000 1.445 119 Q HN 0.588 nan 8.270 nan 0.000 0.411 120 L N 0.787 122.052 121.223 0.070 0.000 2.426 120 L HA 0.379 4.935 4.340 0.360 0.000 0.271 120 L C 1.048 177.976 176.870 0.097 0.000 1.169 120 L CA -0.344 54.545 54.840 0.081 0.000 0.836 120 L CB 0.291 42.390 42.059 0.067 0.000 1.112 120 L HN 0.662 nan 8.230 nan 0.000 0.465 121 G N 2.103 110.970 108.800 0.111 0.000 2.483 121 G HA2 0.377 4.553 3.960 0.360 0.000 0.248 121 G HA3 0.377 4.553 3.960 0.360 0.000 0.248 121 G C -0.385 174.576 174.900 0.102 0.000 1.248 121 G CA -0.426 44.752 45.100 0.130 0.000 0.838 121 G HN 0.343 nan 8.290 nan 0.000 0.566 122 V N 3.573 123.559 119.914 0.119 0.000 2.385 122 V HA 0.243 4.578 4.120 0.360 0.000 0.269 122 V C 0.546 176.677 176.094 0.062 0.000 1.043 122 V CA -0.333 62.021 62.300 0.090 0.000 0.906 122 V CB 0.665 32.557 31.823 0.114 0.000 0.995 122 V HN 0.467 nan 8.190 nan 0.000 0.467 123 L N 7.341 128.577 121.223 0.020 0.000 2.399 123 L HA 0.526 5.082 4.340 0.360 0.000 0.265 123 L C -2.089 174.737 176.870 -0.074 0.000 1.089 123 L CA -1.819 53.003 54.840 -0.029 0.000 0.802 123 L CB 1.443 43.492 42.059 -0.017 0.000 1.180 123 L HN 0.399 nan 8.230 nan 0.000 0.454 124 P HA 0.208 nan 4.420 nan 0.000 0.276 124 P C -0.849 176.395 177.300 -0.094 0.000 1.252 124 P CA -0.628 62.346 63.100 -0.209 0.000 0.802 124 P CB 0.484 31.890 31.700 -0.491 0.000 1.035 125 R N 0.340 120.810 120.500 -0.049 0.000 2.643 125 R HA 0.355 4.911 4.340 0.360 0.000 0.270 125 R C 0.339 176.624 176.300 -0.025 0.000 1.061 125 R CA -0.262 55.824 56.100 -0.024 0.000 1.107 125 R CB 0.103 30.400 30.300 -0.005 0.000 0.999 125 R HN 0.552 nan 8.270 nan 0.000 0.460 126 A N 1.375 124.186 122.820 -0.015 0.000 2.567 126 A HA 0.304 4.840 4.320 0.360 0.000 0.240 126 A C 1.357 178.933 177.584 -0.013 0.000 1.053 126 A CA 0.872 52.901 52.037 -0.012 0.000 0.755 126 A CB -0.330 18.667 19.000 -0.006 0.000 0.978 126 A HN 0.952 nan 8.150 nan 0.000 0.507 127 G N 2.014 110.802 108.800 -0.019 0.000 2.199 127 G HA2 -0.230 3.946 3.960 0.360 0.000 0.254 127 G HA3 -0.230 3.946 3.960 0.360 0.000 0.254 127 G C 0.501 175.399 174.900 -0.003 0.000 0.982 127 G CA 0.534 45.622 45.100 -0.019 0.000 0.632 127 G HN 1.277 nan 8.290 nan 0.000 0.529 128 T N 2.406 116.967 114.554 0.011 0.000 2.902 128 T HA 0.465 5.030 4.350 0.360 0.000 0.301 128 T C 0.401 175.142 174.700 0.069 0.000 1.012 128 T CA 0.441 62.569 62.100 0.046 0.000 1.151 128 T CB 1.018 69.933 68.868 0.078 0.000 0.946 128 T HN 0.267 nan 8.240 nan 0.000 0.542 129 I N 4.111 124.715 120.570 0.056 0.000 2.436 129 I HA 0.361 4.747 4.170 0.360 0.000 0.289 129 I C 0.083 176.219 176.117 0.031 0.000 1.010 129 I CA -0.822 60.505 61.300 0.046 0.000 1.098 129 I CB 1.552 39.561 38.000 0.015 0.000 1.266 129 I HN 0.489 nan 8.210 nan 0.000 0.434 130 L N 4.552 125.780 121.223 0.008 0.000 2.350 130 L HA 0.535 5.091 4.340 0.360 0.000 0.275 130 L C 0.966 177.812 176.870 -0.039 0.000 1.099 130 L CA -0.589 54.222 54.840 -0.048 0.000 0.808 130 L CB 1.285 43.254 42.059 -0.151 0.000 1.149 130 L HN 0.707 nan 8.230 nan 0.000 0.442 131 A N 2.720 125.518 122.820 -0.038 0.000 2.492 131 A HA -0.005 4.531 4.320 0.360 0.000 0.236 131 A C 0.247 177.809 177.584 -0.037 0.000 1.078 131 A CA -0.193 51.827 52.037 -0.028 0.000 0.773 131 A CB -0.127 18.858 19.000 -0.024 0.000 1.023 131 A HN 0.822 nan 8.150 nan 0.000 0.504 132 N N 0.514 119.197 118.700 -0.028 0.000 2.353 132 N HA -0.043 4.912 4.740 0.360 0.000 0.248 132 N C 0.522 176.010 175.510 -0.038 0.000 1.240 132 N CA 1.477 54.507 53.050 -0.034 0.000 0.862 132 N CB -0.067 38.402 38.487 -0.030 0.000 1.086 132 N HN 0.750 nan 8.380 nan 0.000 0.453 133 N N 0.187 118.859 118.700 -0.047 0.000 2.776 133 N HA -0.211 4.744 4.740 0.360 0.000 0.250 133 N C -1.336 174.136 175.510 -0.063 0.000 1.112 133 N CA 0.949 53.970 53.050 -0.049 0.000 0.733 133 N CB -1.251 37.225 38.487 -0.019 0.000 1.097 133 N HN 0.447 nan 8.380 nan 0.000 0.558 134 S N 1.010 116.657 115.700 -0.088 0.000 2.564 134 S HA 0.325 5.011 4.470 0.360 0.000 0.278 134 S C -2.250 172.263 174.600 -0.145 0.000 1.333 134 S CA -0.663 57.477 58.200 -0.099 0.000 1.048 134 S CB 1.120 64.245 63.200 -0.125 0.000 0.900 134 S HN 0.177 nan 8.310 nan 0.000 0.505 135 P HA 0.386 nan 4.420 nan 0.000 0.281 135 P C -1.008 176.215 177.300 -0.127 0.000 1.252 135 P CA -0.285 62.747 63.100 -0.115 0.000 0.778 135 P CB 0.188 31.990 31.700 0.170 0.000 0.895 136 c N 3.326 121.722 118.600 -0.340 0.000 3.173 136 c HA 0.542 5.328 4.570 0.360 0.000 0.310 136 c C -0.947 172.945 174.090 -0.331 0.000 1.306 136 c CA -0.436 55.783 56.329 -0.183 0.000 1.426 136 c CB 1.400 43.759 42.510 -0.252 0.000 1.800 136 c HN 0.500 nan 8.230 nan 0.000 0.470 137 Y N 0.978 121.276 120.300 -0.003 0.000 2.376 137 Y HA 0.650 5.414 4.550 0.356 0.000 0.340 137 Y C 0.159 175.953 175.900 -0.176 0.000 0.965 137 Y CA -0.515 57.543 58.100 -0.069 0.000 1.078 137 Y CB 1.277 39.656 38.460 -0.136 0.000 1.193 137 Y HN 0.636 nan 8.280 nan 0.000 0.452 138 I N 3.546 124.120 120.570 0.007 0.000 2.440 138 I HA 0.476 4.861 4.170 0.360 0.000 0.294 138 I C -0.372 175.685 176.117 -0.099 0.000 0.995 138 I CA -0.105 61.179 61.300 -0.027 0.000 1.306 138 I CB 0.900 38.960 38.000 0.101 0.000 1.407 138 I HN 0.790 nan 8.210 nan 0.000 0.501 139 T N 2.772 117.221 114.554 -0.175 0.000 2.900 139 T HA 0.924 5.490 4.350 0.360 0.000 0.295 139 T C -0.390 174.190 174.700 -0.200 0.000 1.044 139 T CA -0.491 61.443 62.100 -0.278 0.000 0.995 139 T CB 1.886 70.442 68.868 -0.521 0.000 1.072 139 T HN 1.050 nan 8.240 nan 0.000 0.473 140 G N 0.079 108.701 108.800 -0.296 0.000 2.313 140 G HA2 0.355 4.531 3.960 0.360 0.000 0.296 140 G HA3 0.355 4.531 3.960 0.360 0.000 0.296 140 G C -1.224 173.473 174.900 -0.338 0.000 1.356 140 G CA -0.859 44.091 45.100 -0.249 0.000 0.833 140 G HN 0.674 nan 8.290 nan 0.000 0.552 141 W N 1.209 122.462 121.300 -0.079 0.000 3.067 141 W HA 0.396 5.152 4.660 0.159 0.000 0.417 141 W C 1.096 177.551 176.519 -0.106 0.000 1.029 141 W CA -0.129 57.100 57.345 -0.193 0.000 1.992 141 W CB 0.802 29.958 29.460 -0.507 0.000 1.122 141 W HN 0.809 nan 8.180 nan 0.000 0.681 142 G N 0.929 109.838 108.800 0.182 0.000 2.611 142 G HA2 0.327 4.502 3.960 0.360 0.000 0.273 142 G HA3 0.327 4.502 3.960 0.360 0.000 0.273 142 G C 0.072 175.046 174.900 0.124 0.000 1.305 142 G CA -0.705 44.503 45.100 0.181 0.000 1.010 142 G HN -0.043 nan 8.290 nan 0.000 0.509 143 L N -0.179 121.115 121.223 0.117 0.000 2.514 143 L HA 0.055 4.611 4.340 0.360 0.000 0.280 143 L C 2.046 178.959 176.870 0.071 0.000 1.223 143 L CA 0.415 55.309 54.840 0.091 0.000 0.864 143 L CB 0.573 42.683 42.059 0.084 0.000 1.118 143 L HN 0.785 nan 8.230 nan 0.000 0.494 144 T N -0.773 113.817 114.554 0.061 0.000 3.081 144 T HA 0.196 4.762 4.350 0.360 0.000 0.250 144 T C 0.809 175.536 174.700 0.046 0.000 1.100 144 T CA 0.042 62.172 62.100 0.050 0.000 1.038 144 T CB 0.252 69.147 68.868 0.044 0.000 0.962 144 T HN 0.610 nan 8.240 nan 0.000 0.516 148 N N 0.364 119.091 118.700 0.044 0.000 2.714 148 N HA -0.156 4.800 4.740 0.360 0.000 0.250 148 N C 0.591 176.126 175.510 0.042 0.000 1.117 148 N CA 1.503 54.578 53.050 0.042 0.000 0.719 148 N CB -0.917 37.590 38.487 0.034 0.000 1.081 148 N HN 0.925 nan 8.380 nan 0.000 0.557 149 G N -0.213 108.616 108.800 0.048 0.000 2.773 149 G HA2 0.511 4.687 3.960 0.360 0.000 0.186 149 G HA3 0.511 4.687 3.960 0.360 0.000 0.186 149 G C 0.062 174.996 174.900 0.055 0.000 1.411 149 G CA 0.031 45.159 45.100 0.048 0.000 1.054 149 G HN 0.338 nan 8.290 nan 0.000 0.579 150 Q N -1.173 118.661 119.800 0.057 0.000 2.433 150 Q HA 0.611 5.167 4.340 0.360 0.000 0.279 150 Q C -0.858 175.186 176.000 0.073 0.000 1.105 150 Q CA -0.914 54.927 55.803 0.064 0.000 0.815 150 Q CB 1.844 30.614 28.738 0.053 0.000 1.403 150 Q HN 0.357 nan 8.270 nan 0.000 0.435 151 L N 1.594 122.869 121.223 0.085 0.000 2.506 151 L HA 0.255 4.811 4.340 0.360 0.000 0.281 151 L C 0.522 177.441 176.870 0.082 0.000 1.228 151 L CA -0.169 54.729 54.840 0.096 0.000 0.850 151 L CB 0.357 42.475 42.059 0.098 0.000 1.110 151 L HN 0.869 nan 8.230 nan 0.000 0.496 152 A N 2.924 125.802 122.820 0.097 0.000 2.425 152 A HA 0.095 4.630 4.320 0.360 0.000 0.242 152 A C 0.863 178.526 177.584 0.131 0.000 1.077 152 A CA -0.042 52.053 52.037 0.097 0.000 0.781 152 A CB 0.421 19.468 19.000 0.078 0.000 1.020 152 A HN 0.909 nan 8.150 nan 0.000 0.494 153 Q N -0.215 119.644 119.800 0.098 0.000 2.163 153 Q HA 0.004 4.560 4.340 0.360 0.000 0.198 153 Q C 0.535 176.623 176.000 0.145 0.000 0.954 153 Q CA 1.419 57.276 55.803 0.091 0.000 0.851 153 Q CB -0.042 28.727 28.738 0.051 0.000 0.928 153 Q HN 0.944 nan 8.270 nan 0.000 0.459 154 T N -1.352 113.252 114.554 0.083 0.000 2.888 154 T HA 0.452 5.018 4.350 0.360 0.000 0.284 154 T C -0.248 174.320 174.700 -0.221 0.000 1.017 154 T CA -0.943 61.109 62.100 -0.080 0.000 1.022 154 T CB 1.634 70.402 68.868 -0.166 0.000 1.013 154 T HN -0.001 nan 8.240 nan 0.000 0.465 155 L N 2.601 123.505 121.223 -0.531 0.000 2.540 155 L HA 0.208 4.763 4.340 0.360 0.000 0.276 155 L C 0.046 176.665 176.870 -0.418 0.000 1.212 155 L CA 0.831 55.145 54.840 -0.877 0.000 0.893 155 L CB -0.051 41.548 42.059 -0.766 0.000 1.138 155 L HN 0.637 nan 8.230 nan 0.000 0.491 156 Q N 4.551 124.123 119.800 -0.380 0.000 2.297 156 Q HA 0.457 5.013 4.340 0.360 0.000 0.268 156 Q C -1.081 174.839 176.000 -0.135 0.000 1.045 156 Q CA -0.577 55.128 55.803 -0.163 0.000 0.861 156 Q CB 2.045 30.721 28.738 -0.103 0.000 1.344 156 Q HN 0.756 nan 8.270 nan 0.000 0.452 157 Q N -0.753 119.036 119.800 -0.019 0.000 2.397 157 Q HA 0.884 5.440 4.340 0.360 0.000 0.275 157 Q C -1.686 174.411 176.000 0.162 0.000 1.090 157 Q CA -1.135 54.685 55.803 0.028 0.000 0.809 157 Q CB 2.290 31.066 28.738 0.062 0.000 1.362 157 Q HN 0.529 nan 8.270 nan 0.000 0.431 158 A N 1.797 124.754 122.820 0.228 0.000 2.455 158 A HA 0.479 5.015 4.320 0.360 0.000 0.300 158 A C -2.083 175.640 177.584 0.231 0.000 1.040 158 A CA -0.651 51.530 52.037 0.240 0.000 0.697 158 A CB 1.279 20.357 19.000 0.129 0.000 1.265 158 A HN 0.718 nan 8.150 nan 0.000 0.407 159 Y N 2.740 123.031 120.300 -0.015 0.000 2.480 159 Y HA 0.543 5.308 4.550 0.358 0.000 0.341 159 Y C -0.703 175.098 175.900 -0.165 0.000 1.031 159 Y CA -0.135 57.756 58.100 -0.349 0.000 1.295 159 Y CB 0.349 38.628 38.460 -0.301 0.000 1.162 159 Y HN 0.493 nan 8.280 nan 0.000 0.523 160 L N 10.036 130.928 121.223 -0.551 0.000 2.427 160 L HA 0.385 4.941 4.340 0.360 0.000 0.264 160 L C -2.487 174.101 176.870 -0.470 0.000 0.989 160 L CA -2.215 52.416 54.840 -0.348 0.000 0.865 160 L CB 1.633 43.611 42.059 -0.135 0.000 1.209 160 L HN 0.535 nan 8.230 nan 0.000 0.430 161 P HA 0.084 nan 4.420 nan 0.000 0.271 161 P C 0.047 177.238 177.300 -0.181 0.000 1.216 161 P CA -0.166 62.733 63.100 -0.334 0.000 0.776 161 P CB 0.546 32.130 31.700 -0.194 0.000 0.881 162 T N -0.692 113.765 114.554 -0.163 0.000 2.898 162 T HA 0.310 4.875 4.350 0.360 0.000 0.301 162 T C 0.009 174.677 174.700 -0.053 0.000 1.049 162 T CA -0.470 61.570 62.100 -0.101 0.000 1.095 162 T CB 0.124 68.926 68.868 -0.110 0.000 0.976 162 T HN 0.120 nan 8.240 nan 0.000 0.539 163 V N 3.749 123.651 119.914 -0.020 0.000 2.407 163 V HA 0.319 4.655 4.120 0.360 0.000 0.291 163 V C -0.005 176.068 176.094 -0.035 0.000 1.018 163 V CA -1.109 61.173 62.300 -0.030 0.000 0.842 163 V CB 1.059 32.884 31.823 0.004 0.000 0.996 163 V HN 1.148 nan 8.190 nan 0.000 0.426 164 D N 2.847 123.218 120.400 -0.048 0.000 2.361 164 D HA -0.053 4.803 4.640 0.360 0.000 0.239 164 D C 1.054 177.355 176.300 0.002 0.000 1.200 164 D CA -0.201 53.796 54.000 -0.005 0.000 0.915 164 D CB 0.697 41.498 40.800 0.002 0.000 1.170 164 D HN 0.465 nan 8.370 nan 0.000 0.444 165 Y N 1.078 121.352 120.300 -0.043 0.000 2.165 165 Y HA -0.219 4.546 4.550 0.358 0.000 0.286 165 Y C 2.452 178.328 175.900 -0.041 0.000 1.155 165 Y CA 2.689 60.771 58.100 -0.030 0.000 1.164 165 Y CB -0.635 37.815 38.460 -0.018 0.000 0.978 165 Y HN 0.499 nan 8.280 nan 0.000 0.513 166 A N 0.131 122.923 122.820 -0.047 0.000 1.940 166 A HA -0.179 4.357 4.320 0.360 0.000 0.219 166 A C 2.260 179.707 177.584 -0.228 0.000 1.176 166 A CA 2.121 54.078 52.037 -0.134 0.000 0.631 166 A CB -1.012 17.974 19.000 -0.023 0.000 0.814 166 A HN 0.607 nan 8.150 nan 0.000 0.446 167 I N -0.378 120.040 120.570 -0.255 0.000 2.339 167 I HA -0.191 4.195 4.170 0.360 0.000 0.245 167 I C 2.620 178.397 176.117 -0.566 0.000 1.096 167 I CA 1.110 62.161 61.300 -0.414 0.000 1.408 167 I CB -0.319 37.407 38.000 -0.456 0.000 1.092 167 I HN 0.609 nan 8.210 nan 0.000 0.423 168 C N -0.258 118.804 119.300 -0.395 0.000 2.481 168 C HA 0.077 4.752 4.460 0.360 0.000 0.275 168 C C 2.006 176.977 174.990 -0.031 0.000 1.419 168 C CA -0.132 58.777 59.018 -0.181 0.000 1.773 168 C CB -1.823 25.937 27.740 0.034 0.000 1.862 168 C HN 0.501 nan 8.230 nan 0.000 0.530 169 S N 1.527 117.062 115.700 -0.274 0.000 3.548 169 S HA 0.306 4.992 4.470 0.360 0.000 0.195 169 S C 1.121 175.640 174.600 -0.134 0.000 1.432 169 S CA 0.543 58.588 58.200 -0.258 0.000 1.087 169 S CB -0.736 62.026 63.200 -0.729 0.000 1.337 169 S HN 1.244 nan 8.310 nan 0.000 0.505 170 S N 0.135 115.873 115.700 0.063 0.000 2.569 170 S HA -0.357 4.329 4.470 0.360 0.000 0.331 170 S C 0.706 175.230 174.600 -0.127 0.000 1.248 170 S CA 1.840 60.022 58.200 -0.029 0.000 1.168 170 S CB -1.485 61.688 63.200 -0.044 0.000 0.595 170 S HN 0.788 nan 8.310 nan 0.000 0.517 171 Y N -0.929 119.310 120.300 -0.102 0.000 2.984 171 Y HA 0.476 5.240 4.550 0.358 0.000 0.193 171 Y C 1.908 177.684 175.900 -0.207 0.000 0.897 171 Y CA 0.080 58.085 58.100 -0.158 0.000 1.183 171 Y CB -0.604 37.833 38.460 -0.038 0.000 1.064 171 Y HN 0.208 nan 8.280 nan 0.000 0.462 172 W N 0.302 121.712 121.300 0.183 0.000 3.211 172 W HA 0.346 5.222 4.660 0.361 0.000 0.292 172 W C 1.252 177.813 176.519 0.070 0.000 1.268 172 W CA 0.664 58.078 57.345 0.114 0.000 1.702 172 W CB -0.111 29.428 29.460 0.133 0.000 1.092 172 W HN 0.642 nan 8.180 nan 0.000 0.643 173 G N 1.308 110.246 108.800 0.230 0.000 2.594 173 G HA2 -0.427 3.749 3.960 0.360 0.000 0.297 173 G HA3 -0.427 3.749 3.960 0.360 0.000 0.297 173 G C 1.029 176.006 174.900 0.128 0.000 1.273 173 G CA 1.011 46.190 45.100 0.130 0.000 0.974 173 G HN 0.311 nan 8.290 nan 0.000 0.552 174 S N -0.387 115.378 115.700 0.108 0.000 2.607 174 S HA 0.107 4.793 4.470 0.360 0.000 0.224 174 S C 1.992 176.664 174.600 0.120 0.000 0.969 174 S CA 1.676 59.937 58.200 0.102 0.000 0.927 174 S CB -0.099 63.146 63.200 0.075 0.000 0.772 174 S HN 0.854 nan 8.310 nan 0.000 0.533 175 T N 2.044 116.701 114.554 0.172 0.000 2.684 175 T HA -0.034 4.532 4.350 0.360 0.000 0.267 175 T C 1.006 175.785 174.700 0.132 0.000 1.036 175 T CA 1.076 63.275 62.100 0.166 0.000 1.148 175 T CB -0.315 68.759 68.868 0.344 0.000 0.863 175 T HN 0.381 nan 8.240 nan 0.000 0.436 176 V N 1.884 121.893 119.914 0.158 0.000 2.834 176 V HA 0.358 4.693 4.120 0.360 0.000 0.301 176 V C -0.392 175.821 176.094 0.199 0.000 1.066 176 V CA -0.333 62.038 62.300 0.118 0.000 1.052 176 V CB 1.041 32.903 31.823 0.065 0.000 1.021 176 V HN 0.178 nan 8.190 nan 0.000 0.480 177 K N 3.575 124.082 120.400 0.178 0.000 2.400 177 K HA 0.358 4.894 4.320 0.360 0.000 0.246 177 K C 0.389 177.033 176.600 0.073 0.000 0.995 177 K CA -0.831 55.544 56.287 0.147 0.000 0.840 177 K CB 1.087 33.592 32.500 0.009 0.000 1.293 177 K HN 0.585 nan 8.250 nan 0.000 0.445 178 N N 0.529 119.123 118.700 -0.178 0.000 2.453 178 N HA -0.129 4.827 4.740 0.360 0.000 0.183 178 N C 0.813 176.238 175.510 -0.140 0.000 1.041 178 N CA 1.173 54.033 53.050 -0.317 0.000 0.900 178 N CB 0.106 38.314 38.487 -0.466 0.000 0.961 178 N HN 0.534 nan 8.380 nan 0.000 0.443 179 S N -1.312 114.328 115.700 -0.100 0.000 2.701 179 S HA 0.185 4.871 4.470 0.360 0.000 0.220 179 S C 0.484 175.102 174.600 0.029 0.000 0.954 179 S CA -0.159 58.005 58.200 -0.061 0.000 0.936 179 S CB -0.266 62.869 63.200 -0.109 0.000 0.777 179 S HN 0.148 nan 8.310 nan 0.000 0.518 180 M N 0.972 120.587 119.600 0.026 0.000 2.662 180 M HA 0.560 5.255 4.480 0.360 0.000 0.310 180 M C -1.304 175.032 176.300 0.061 0.000 1.204 180 M CA -0.818 54.508 55.300 0.042 0.000 0.891 180 M CB 2.508 35.108 32.600 -0.001 0.000 1.732 180 M HN -0.121 nan 8.290 nan 0.000 0.467 181 V N 0.534 120.499 119.914 0.084 0.000 2.628 181 V HA 0.491 4.826 4.120 0.360 0.000 0.306 181 V C -0.834 175.348 176.094 0.145 0.000 1.045 181 V CA -0.762 61.593 62.300 0.092 0.000 0.905 181 V CB 1.833 33.685 31.823 0.050 0.000 0.997 181 V HN 0.954 nan 8.190 nan 0.000 0.436 182 C N 3.373 122.738 119.300 0.109 0.000 2.411 182 C HA 0.975 5.651 4.460 0.360 0.000 0.330 182 C C 0.395 175.472 174.990 0.146 0.000 1.224 182 C CA -0.478 58.627 59.018 0.144 0.000 1.770 182 C CB 0.800 28.613 27.740 0.121 0.000 2.297 182 C HN 1.084 nan 8.230 nan 0.000 0.507 183 A N 2.158 125.114 122.820 0.227 0.000 2.547 183 A HA 0.910 5.446 4.320 0.360 0.000 0.297 183 A C 0.006 177.674 177.584 0.141 0.000 1.056 183 A CA 0.504 52.610 52.037 0.114 0.000 0.688 183 A CB 0.927 19.917 19.000 -0.017 0.000 1.282 183 A HN 2.438 nan 8.150 nan 0.000 0.400 184 G N 0.884 109.718 108.800 0.057 0.000 2.578 184 G HA2 0.451 4.627 3.960 0.360 0.000 0.232 184 G HA3 0.451 4.627 3.960 0.360 0.000 0.232 184 G C 1.365 176.321 174.900 0.093 0.000 1.176 184 G CA 1.390 46.526 45.100 0.059 0.000 0.968 184 G HN 2.851 nan 8.290 nan 0.000 0.583 185 G N -0.283 108.571 108.800 0.091 0.000 2.141 185 G HA2 -0.045 4.130 3.960 0.360 0.000 0.242 185 G HA3 -0.045 4.130 3.960 0.360 0.000 0.242 185 G C 0.882 175.797 174.900 0.026 0.000 0.982 185 G CA 1.502 46.645 45.100 0.071 0.000 0.662 185 G HN 2.241 nan 8.290 nan 0.000 0.527 186 D N 0.221 120.640 120.400 0.031 0.000 2.355 186 D HA 0.320 5.176 4.640 0.360 0.000 0.218 186 D C 1.784 178.087 176.300 0.005 0.000 1.004 186 D CA 0.913 54.926 54.000 0.020 0.000 0.880 186 D CB -0.676 40.145 40.800 0.036 0.000 0.911 186 D HN 1.661 nan 8.370 nan 0.000 0.528 187 G N 0.887 109.687 108.800 -0.000 0.000 2.132 187 G HA2 -0.327 3.849 3.960 0.360 0.000 0.228 187 G HA3 -0.327 3.849 3.960 0.360 0.000 0.228 187 G C 0.044 174.949 174.900 0.009 0.000 1.000 187 G CA -0.117 44.979 45.100 -0.007 0.000 0.693 187 G HN 0.465 nan 8.290 nan 0.000 0.515 188 R N -0.102 120.427 120.500 0.048 0.000 2.457 188 R HA 0.226 4.782 4.340 0.360 0.000 0.274 188 R C 0.515 176.850 176.300 0.058 0.000 0.935 188 R CA 1.538 57.673 56.100 0.058 0.000 1.115 188 R CB 0.204 30.546 30.300 0.070 0.000 0.860 188 R HN 0.653 nan 8.270 nan 0.000 0.426 189 S N 0.218 115.955 115.700 0.062 0.000 2.586 189 S HA 0.413 5.099 4.470 0.360 0.000 0.277 189 S C -0.333 174.304 174.600 0.062 0.000 1.131 189 S CA -0.305 57.934 58.200 0.065 0.000 0.848 189 S CB 1.307 64.540 63.200 0.056 0.000 1.091 189 S HN 0.780 nan 8.310 nan 0.000 0.453 190 G N 1.014 109.846 108.800 0.053 0.000 2.699 190 G HA2 0.499 4.675 3.960 0.360 0.000 0.246 190 G HA3 0.499 4.675 3.960 0.360 0.000 0.246 190 G C 0.102 175.025 174.900 0.038 0.000 1.219 190 G CA 0.343 45.463 45.100 0.034 0.000 0.866 190 G HN 1.089 nan 8.290 nan 0.000 0.572 191 C N -1.951 117.381 119.300 0.053 0.000 3.275 191 C HA 0.487 5.162 4.460 0.360 0.000 0.373 191 C C -0.517 174.528 174.990 0.091 0.000 1.934 191 C CA -0.950 58.109 59.018 0.069 0.000 1.228 191 C CB 1.049 28.833 27.740 0.074 0.000 2.317 191 C HN 0.672 nan 8.230 nan 0.000 0.437 192 Q N 0.640 120.501 119.800 0.102 0.000 2.289 192 Q HA 0.449 5.005 4.340 0.360 0.000 0.273 192 Q C 1.008 177.104 176.000 0.161 0.000 1.029 192 Q CA 1.797 57.675 55.803 0.125 0.000 0.896 192 Q CB 0.127 28.931 28.738 0.110 0.000 1.182 192 Q HN 1.332 nan 8.270 nan 0.000 0.385 193 G N 2.588 111.502 108.800 0.191 0.000 2.213 193 G HA2 -0.232 3.944 3.960 0.360 0.000 0.236 193 G HA3 -0.232 3.944 3.960 0.360 0.000 0.236 193 G C 0.470 175.568 174.900 0.330 0.000 0.991 193 G CA 0.144 45.413 45.100 0.283 0.000 0.629 193 G HN 0.632 nan 8.290 nan 0.000 0.517 194 D N 0.984 121.512 120.400 0.213 0.000 2.346 194 D HA 0.189 5.044 4.640 0.360 0.000 0.206 194 D C 1.359 177.735 176.300 0.127 0.000 1.001 194 D CA 0.686 54.791 54.000 0.175 0.000 0.871 194 D CB 0.110 40.974 40.800 0.107 0.000 0.943 194 D HN 0.360 nan 8.370 nan 0.000 0.518 195 S N -0.360 115.410 115.700 0.117 0.000 2.573 195 S HA 0.264 4.950 4.470 0.360 0.000 0.297 195 S C 1.587 176.185 174.600 -0.002 0.000 1.280 195 S CA 0.866 59.113 58.200 0.079 0.000 1.061 195 S CB 0.851 64.141 63.200 0.150 0.000 0.812 195 S HN 0.483 nan 8.310 nan 0.000 0.500 196 G N 2.094 110.871 108.800 -0.039 0.000 2.253 196 G HA2 -0.200 3.976 3.960 0.360 0.000 0.251 196 G HA3 -0.200 3.976 3.960 0.360 0.000 0.251 196 G C 0.429 175.337 174.900 0.013 0.000 0.998 196 G CA 0.037 45.103 45.100 -0.057 0.000 0.621 196 G HN 1.129 nan 8.290 nan 0.000 0.524 197 G N 0.664 109.497 108.800 0.055 0.000 2.588 197 G HA2 0.661 4.837 3.960 0.360 0.000 0.281 197 G HA3 0.661 4.837 3.960 0.360 0.000 0.281 197 G C -2.156 172.753 174.900 0.016 0.000 1.236 197 G CA -0.426 44.708 45.100 0.056 0.000 0.969 197 G HN 0.337 nan 8.290 nan 0.000 0.504 198 P HA 0.289 nan 4.420 nan 0.000 0.284 198 P C -1.044 176.027 177.300 -0.381 0.000 1.258 198 P CA -0.569 62.357 63.100 -0.290 0.000 0.824 198 P CB 1.996 33.341 31.700 -0.593 0.000 1.038 199 L N 4.074 125.052 121.223 -0.409 0.000 2.280 199 L HA 0.352 4.908 4.340 0.360 0.000 0.287 199 L C -0.225 176.415 176.870 -0.383 0.000 1.023 199 L CA -0.349 54.178 54.840 -0.522 0.000 0.819 199 L CB 0.039 41.527 42.059 -0.952 0.000 1.212 199 L HN 0.346 nan 8.230 nan 0.000 0.420 200 H N 4.475 123.466 119.070 -0.131 0.000 2.552 200 H HA 0.409 5.176 4.556 0.353 0.000 0.311 200 H C -0.841 174.630 175.328 0.239 0.000 1.071 200 H CA -0.541 55.555 56.048 0.080 0.000 1.307 200 H CB 1.180 30.921 29.762 -0.036 0.000 1.416 200 H HN 0.586 nan 8.280 nan 0.000 0.464 201 c N 4.001 122.833 118.600 0.387 0.000 2.498 201 c HA 0.215 5.000 4.570 0.360 0.000 0.316 201 c C 0.251 174.421 174.090 0.135 0.000 1.209 201 c CA -0.929 55.500 56.329 0.166 0.000 1.518 201 c CB 1.347 43.692 42.510 -0.274 0.000 2.147 201 c HN 0.634 nan 8.230 nan 0.000 0.483 202 L N 4.176 125.366 121.223 -0.055 0.000 2.278 202 L HA 0.665 5.221 4.340 0.360 0.000 0.287 202 L C -0.565 176.205 176.870 -0.165 0.000 1.072 202 L CA 0.562 55.190 54.840 -0.354 0.000 0.819 202 L CB 0.444 42.208 42.059 -0.492 0.000 1.176 202 L HN 0.566 nan 8.230 nan 0.000 0.435 203 V N 5.419 125.271 119.914 -0.104 0.000 2.569 203 V HA 0.398 4.734 4.120 0.360 0.000 0.301 203 V C -0.028 176.050 176.094 -0.026 0.000 1.044 203 V CA -0.986 61.290 62.300 -0.041 0.000 0.874 203 V CB 1.570 33.411 31.823 0.029 0.000 1.002 203 V HN 0.788 nan 8.190 nan 0.000 0.424 204 N N 3.803 122.486 118.700 -0.028 0.000 2.716 204 N HA -0.230 4.726 4.740 0.360 0.000 0.250 204 N C 1.212 176.704 175.510 -0.030 0.000 1.033 204 N CA 1.627 54.665 53.050 -0.020 0.000 0.727 204 N CB -0.888 37.598 38.487 -0.002 0.000 0.950 204 N HN 1.618 nan 8.380 nan 0.000 0.541 205 G N -1.837 106.927 108.800 -0.060 0.000 2.199 205 G HA2 -0.309 3.867 3.960 0.360 0.000 0.254 205 G HA3 -0.309 3.867 3.960 0.360 0.000 0.254 205 G C -0.192 174.657 174.900 -0.085 0.000 0.982 205 G CA 0.523 45.581 45.100 -0.070 0.000 0.632 205 G HN 0.436 nan 8.290 nan 0.000 0.529 206 Q N -0.635 119.121 119.800 -0.074 0.000 2.365 206 Q HA 0.583 5.138 4.340 0.360 0.000 0.269 206 Q C -0.876 175.097 176.000 -0.045 0.000 1.061 206 Q CA -0.819 54.969 55.803 -0.025 0.000 0.816 206 Q CB 1.505 30.267 28.738 0.039 0.000 1.325 206 Q HN 0.288 nan 8.270 nan 0.000 0.446 207 Y N 0.410 120.792 120.300 0.137 0.000 2.319 207 Y HA 0.452 5.221 4.550 0.366 0.000 0.328 207 Y C 0.394 176.429 175.900 0.225 0.000 1.133 207 Y CA 0.012 58.243 58.100 0.219 0.000 1.265 207 Y CB 1.170 39.808 38.460 0.296 0.000 1.218 207 Y HN 0.600 nan 8.280 nan 0.000 0.508 208 A N 2.147 125.222 122.820 0.425 0.000 2.469 208 A HA 0.732 5.267 4.320 0.360 0.000 0.299 208 A C -1.470 176.327 177.584 0.355 0.000 1.098 208 A CA -0.830 51.401 52.037 0.324 0.000 0.737 208 A CB 1.045 20.172 19.000 0.212 0.000 1.312 208 A HN 0.446 nan 8.150 nan 0.000 0.414 209 V N 3.060 123.081 119.914 0.179 0.000 2.356 209 V HA 0.165 4.500 4.120 0.360 0.000 0.258 209 V C 0.793 176.887 176.094 -0.000 0.000 1.065 209 V CA 0.093 62.430 62.300 0.062 0.000 0.935 209 V CB -0.357 31.468 31.823 0.004 0.000 1.061 209 V HN 0.997 nan 8.190 nan 0.000 0.484 210 H N 3.141 122.176 119.070 -0.059 0.000 2.595 210 H HA 0.277 5.047 4.556 0.357 0.000 0.265 210 H C 1.057 176.338 175.328 -0.078 0.000 0.953 210 H CA 0.683 56.697 56.048 -0.055 0.000 1.197 210 H CB 1.456 31.175 29.762 -0.071 0.000 1.438 210 H HN 0.692 nan 8.280 nan 0.000 0.531 211 G N 0.460 109.237 108.800 -0.039 0.000 2.612 211 G HA2 0.450 4.625 3.960 0.360 0.000 0.298 211 G HA3 0.450 4.625 3.960 0.360 0.000 0.298 211 G C -1.407 173.527 174.900 0.058 0.000 1.336 211 G CA -0.343 44.748 45.100 -0.016 0.000 0.953 211 G HN -0.021 nan 8.290 nan 0.000 0.482 212 V N 1.160 121.167 119.914 0.154 0.000 2.378 212 V HA 0.360 4.696 4.120 0.360 0.000 0.288 212 V C 0.418 176.619 176.094 0.177 0.000 1.016 212 V CA -0.667 61.706 62.300 0.121 0.000 0.840 212 V CB 1.459 33.288 31.823 0.010 0.000 0.994 212 V HN 0.818 nan 8.190 nan 0.000 0.431 213 T N 3.518 118.179 114.554 0.178 0.000 2.871 213 T HA 0.065 4.630 4.350 0.360 0.000 0.296 213 T C 1.023 175.666 174.700 -0.094 0.000 0.998 213 T CA 0.816 62.855 62.100 -0.101 0.000 1.162 213 T CB 0.990 69.825 68.868 -0.054 0.000 0.947 213 T HN 0.830 nan 8.240 nan 0.000 0.536 214 S N 2.460 118.031 115.700 -0.215 0.000 2.979 214 S HA 0.454 5.140 4.470 0.360 0.000 0.243 214 S C -0.135 174.518 174.600 0.089 0.000 1.036 214 S CA -0.364 57.852 58.200 0.028 0.000 0.846 214 S CB 0.205 63.421 63.200 0.027 0.000 0.806 214 S HN 0.682 nan 8.310 nan 0.000 0.568 215 F N 0.054 119.861 119.950 -0.238 0.000 2.713 215 F HA 0.717 5.457 4.527 0.356 0.000 0.311 215 F C -0.116 175.586 175.800 -0.162 0.000 1.141 215 F CA -0.636 57.242 58.000 -0.203 0.000 0.939 215 F CB 1.165 40.036 39.000 -0.216 0.000 1.325 215 F HN 0.029 nan 8.300 nan 0.000 0.453 216 V N -0.151 119.888 119.914 0.209 0.000 5.259 216 V HA 0.571 4.907 4.120 0.360 0.000 0.136 216 V C 1.044 177.447 176.094 0.514 0.000 0.888 216 V CA -0.153 62.320 62.300 0.289 0.000 1.412 216 V CB 0.275 32.186 31.823 0.147 0.000 2.358 216 V HN 0.832 nan 8.190 nan 0.000 0.398 217 R N -0.468 120.120 120.500 0.147 0.000 2.250 217 R HA 0.483 5.039 4.340 0.360 0.000 0.194 217 R C 2.186 178.514 176.300 0.047 0.000 0.927 217 R CA 0.434 56.582 56.100 0.081 0.000 1.052 217 R CB 0.038 30.371 30.300 0.056 0.000 1.055 217 R HN 0.469 nan 8.270 nan 0.000 0.537 218 L N 0.117 121.355 121.223 0.026 0.000 2.093 218 L HA 0.020 4.576 4.340 0.360 0.000 0.208 218 L C 1.052 177.929 176.870 0.012 0.000 1.085 218 L CA 1.036 55.878 54.840 0.004 0.000 0.755 218 L CB -0.088 41.955 42.059 -0.027 0.000 0.904 218 L HN 0.278 nan 8.230 nan 0.000 0.435 219 G N -3.408 105.407 108.800 0.024 0.000 2.466 219 G HA2 0.115 4.290 3.960 0.360 0.000 0.291 219 G HA3 0.115 4.290 3.960 0.360 0.000 0.291 219 G C -0.770 174.157 174.900 0.046 0.000 1.460 219 G CA -0.548 44.569 45.100 0.029 0.000 0.791 219 G HN -0.172 nan 8.290 nan 0.000 0.505 220 C N 0.219 119.548 119.300 0.047 0.000 2.511 220 C HA 0.503 5.179 4.460 0.360 0.000 0.300 220 C C 0.554 175.573 174.990 0.049 0.000 1.393 220 C CA 0.234 59.287 59.018 0.057 0.000 1.637 220 C CB -2.465 25.307 27.740 0.054 0.000 1.637 220 C HN 0.811 nan 8.230 nan 0.000 0.595 221 V N -0.658 119.246 119.914 -0.016 0.000 2.323 221 V HA -0.016 4.320 4.120 0.360 0.000 0.272 221 V C -0.058 175.980 176.094 -0.092 0.000 1.806 221 V CA -0.607 61.657 62.300 -0.060 0.000 0.734 221 V CB -0.396 31.376 31.823 -0.086 0.000 1.276 221 V HN 0.283 nan 8.190 nan 0.000 0.470 222 T N 6.110 120.601 114.554 -0.105 0.000 2.902 222 T HA 0.346 4.912 4.350 0.360 0.000 0.301 222 T C 0.967 175.519 174.700 -0.247 0.000 1.012 222 T CA 0.743 62.762 62.100 -0.135 0.000 1.151 222 T CB 0.142 68.941 68.868 -0.114 0.000 0.946 222 T HN 0.857 nan 8.240 nan 0.000 0.542 223 R N 0.335 120.643 120.500 -0.320 0.000 3.878 223 R HA -0.127 4.428 4.340 0.360 0.000 0.330 223 R C -0.490 175.502 176.300 -0.513 0.000 1.186 223 R CA 0.647 56.358 56.100 -0.648 0.000 0.885 223 R CB -0.939 28.783 30.300 -0.963 0.000 1.377 223 R HN 0.420 nan 8.270 nan 0.000 0.523 224 K N 0.415 120.627 120.400 -0.313 0.000 2.762 224 K HA 0.270 4.806 4.320 0.360 0.000 0.180 224 K C -2.449 174.226 176.600 0.126 0.000 1.067 224 K CA -1.699 54.363 56.287 -0.375 0.000 0.973 224 K CB 1.616 33.814 32.500 -0.503 0.000 1.290 224 K HN 0.020 nan 8.250 nan 0.000 0.604 225 P HA 0.001 nan 4.420 nan 0.000 0.270 225 P C -0.100 177.404 177.300 0.340 0.000 1.223 225 P CA -0.001 63.290 63.100 0.318 0.000 0.785 225 P CB 0.414 32.306 31.700 0.320 0.000 0.923 226 T N 0.874 115.512 114.554 0.141 0.000 2.940 226 T HA 0.190 4.756 4.350 0.360 0.000 0.309 226 T C 0.287 174.782 174.700 -0.341 0.000 1.056 226 T CA -0.002 62.023 62.100 -0.125 0.000 1.137 226 T CB 0.041 68.802 68.868 -0.178 0.000 0.976 226 T HN 0.098 nan 8.240 nan 0.000 0.547 227 V N 4.070 123.508 119.914 -0.793 0.000 2.459 227 V HA 0.585 4.921 4.120 0.360 0.000 0.295 227 V C -0.614 174.923 176.094 -0.929 0.000 1.029 227 V CA -0.773 60.985 62.300 -0.904 0.000 0.874 227 V CB 0.999 31.787 31.823 -1.726 0.000 0.985 227 V HN 0.747 nan 8.190 nan 0.000 0.438 228 F N 0.665 120.430 119.950 -0.309 0.000 2.546 228 F HA 0.491 5.226 4.527 0.347 0.000 0.320 228 F C 0.785 176.512 175.800 -0.122 0.000 1.076 228 F CA -0.787 57.109 58.000 -0.174 0.000 0.928 228 F CB 1.860 40.793 39.000 -0.111 0.000 1.189 228 F HN 0.324 nan 8.300 nan 0.000 0.465 229 T N 1.935 116.537 114.554 0.080 0.000 2.888 229 T HA 0.085 4.651 4.350 0.360 0.000 0.301 229 T C 0.198 174.972 174.700 0.123 0.000 1.001 229 T CA -0.257 61.878 62.100 0.059 0.000 1.147 229 T CB 0.218 69.048 68.868 -0.064 0.000 0.931 229 T HN 0.459 nan 8.240 nan 0.000 0.541 230 R N 3.565 124.163 120.500 0.164 0.000 2.248 230 R HA 0.224 4.780 4.340 0.360 0.000 0.337 230 R C 0.978 177.406 176.300 0.214 0.000 1.085 230 R CA -0.305 55.885 56.100 0.150 0.000 0.934 230 R CB -0.012 30.347 30.300 0.099 0.000 1.034 230 R HN 0.521 nan 8.270 nan 0.000 0.465 231 V N 3.042 123.039 119.914 0.140 0.000 2.392 231 V HA -0.276 4.060 4.120 0.360 0.000 0.249 231 V C 2.156 178.334 176.094 0.140 0.000 1.059 231 V CA 2.314 64.704 62.300 0.150 0.000 1.051 231 V CB -0.387 31.461 31.823 0.041 0.000 0.658 231 V HN 0.938 nan 8.190 nan 0.000 0.455 232 S N 0.767 116.493 115.700 0.044 0.000 2.507 232 S HA -0.010 4.676 4.470 0.360 0.000 0.235 232 S C 1.805 176.402 174.600 -0.005 0.000 0.988 232 S CA 1.006 59.208 58.200 0.003 0.000 0.944 232 S CB -0.304 62.877 63.200 -0.032 0.000 0.762 232 S HN 0.575 nan 8.310 nan 0.000 0.526 233 A N -0.203 122.602 122.820 -0.026 0.000 2.208 233 A HA 0.338 4.874 4.320 0.360 0.000 0.209 233 A C 1.017 178.358 177.584 -0.405 0.000 1.161 233 A CA 0.221 52.113 52.037 -0.241 0.000 0.782 233 A CB -0.435 18.332 19.000 -0.389 0.000 0.816 233 A HN 0.658 nan 8.150 nan 0.000 0.477 234 Y N -1.201 119.148 120.300 0.082 0.000 2.641 234 Y HA 0.254 5.024 4.550 0.367 0.000 0.248 234 Y C 1.488 177.508 175.900 0.199 0.000 1.170 234 Y CA -0.809 57.398 58.100 0.179 0.000 1.201 234 Y CB 0.410 38.986 38.460 0.193 0.000 1.232 234 Y HN 0.124 nan 8.280 nan 0.000 0.537 235 I N 0.098 120.779 120.570 0.184 0.000 2.163 235 I HA -0.298 4.088 4.170 0.360 0.000 0.243 235 I C 2.496 178.668 176.117 0.092 0.000 1.085 235 I CA 1.964 63.330 61.300 0.110 0.000 1.347 235 I CB -1.366 36.660 38.000 0.044 0.000 1.044 235 I HN 0.301 nan 8.210 nan 0.000 0.408 236 S N -0.033 115.727 115.700 0.100 0.000 2.368 236 S HA -0.259 4.427 4.470 0.360 0.000 0.225 236 S C 1.941 176.599 174.600 0.097 0.000 1.030 236 S CA 0.924 59.167 58.200 0.073 0.000 0.999 236 S CB -1.208 62.032 63.200 0.068 0.000 0.844 236 S HN 0.571 nan 8.310 nan 0.000 0.459 237 W N 2.354 123.678 121.300 0.040 0.000 2.333 237 W HA -0.034 4.836 4.660 0.350 0.000 0.316 237 W C 1.885 178.388 176.519 -0.027 0.000 1.215 237 W CA 1.448 58.816 57.345 0.038 0.000 1.278 237 W CB -0.580 28.997 29.460 0.195 0.000 1.154 237 W HN 0.270 nan 8.180 nan 0.000 0.486 238 I N 0.900 121.438 120.570 -0.053 0.000 2.163 238 I HA -0.398 3.987 4.170 0.360 0.000 0.243 238 I C 2.176 178.039 176.117 -0.423 0.000 1.085 238 I CA 1.698 62.796 61.300 -0.338 0.000 1.347 238 I CB -0.815 37.148 38.000 -0.061 0.000 1.044 238 I HN 0.051 nan 8.210 nan 0.000 0.408 239 N N 0.965 119.519 118.700 -0.243 0.000 2.166 239 N HA -0.150 4.806 4.740 0.360 0.000 0.186 239 N C 1.577 176.924 175.510 -0.273 0.000 1.019 239 N CA 1.166 54.078 53.050 -0.229 0.000 0.856 239 N CB -0.588 37.824 38.487 -0.125 0.000 0.993 239 N HN 0.343 nan 8.380 nan 0.000 0.426 240 N N 0.513 119.050 118.700 -0.272 0.000 2.142 240 N HA -0.068 4.888 4.740 0.360 0.000 0.186 240 N C 1.857 177.151 175.510 -0.361 0.000 1.023 240 N CA 0.513 53.409 53.050 -0.257 0.000 0.852 240 N CB -0.472 37.895 38.487 -0.200 0.000 0.998 240 N HN 0.035 nan 8.380 nan 0.000 0.424 241 V N 1.626 121.188 119.914 -0.586 0.000 2.307 241 V HA -0.145 4.191 4.120 0.360 0.000 0.245 241 V C 2.243 177.984 176.094 -0.588 0.000 1.045 241 V CA 1.176 63.101 62.300 -0.625 0.000 1.024 241 V CB -0.383 30.868 31.823 -0.954 0.000 0.651 241 V HN 0.217 nan 8.190 nan 0.000 0.449 242 I N 0.533 120.652 120.570 -0.752 0.000 2.286 242 I HA -0.219 4.166 4.170 0.360 0.000 0.248 242 I C 2.562 178.496 176.117 -0.306 0.000 1.115 242 I CA 1.469 62.302 61.300 -0.778 0.000 1.392 242 I CB -0.514 36.985 38.000 -0.835 0.000 1.065 242 I HN 0.289 nan 8.210 nan 0.000 0.418 243 A N -0.261 122.412 122.820 -0.244 0.000 2.066 243 A HA -0.111 4.425 4.320 0.360 0.000 0.218 243 A C 2.401 179.937 177.584 -0.079 0.000 1.157 243 A CA 1.669 53.630 52.037 -0.126 0.000 0.670 243 A CB -0.382 18.548 19.000 -0.116 0.000 0.804 243 A HN 0.380 nan 8.150 nan 0.000 0.453 244 S N 0.073 115.714 115.700 -0.098 0.000 2.458 244 S HA 0.058 4.744 4.470 0.360 0.000 0.223 244 S C 0.892 175.499 174.600 0.011 0.000 1.019 244 S CA -0.045 58.127 58.200 -0.047 0.000 0.937 244 S CB -0.064 63.096 63.200 -0.066 0.000 0.788 244 S HN 0.613 nan 8.310 nan 0.000 0.511 245 N N 0.000 118.734 118.700 0.057 0.000 1.763 245 N HA 0.000 4.956 4.740 0.360 0.000 0.220 245 N CA 0.000 53.159 53.050 0.182 0.000 0.885 245 N CB 0.000 38.707 38.487 0.367 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667