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 1yhu_1_B DATA FIRST_RESID 1 DATA SEQUENCE DYVcGPLQRL KVKRQWAEAY GSGNSREEFG HFIWSHVFQH SPAARDMFKR DATA SEQUENCE VRGDNIHTPA FRAHATRVLG GLDMCIALLD DEPVLNTQLA HLAKQHETRG DATA SEQUENCE VEAAHYDTVN HAVMMGVENV IGSEVFDQDA WKPcLNVITN GIQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.099 176.300 -0.336 0.000 2.045 1 D CA 0.000 53.759 54.000 -0.402 0.000 0.868 1 D CB 0.000 40.620 40.800 -0.300 0.000 0.688 2 Y N -2.536 117.758 120.300 -0.010 0.000 2.942 2 Y HA 0.557 5.107 4.550 0.000 0.000 0.254 2 Y C 0.112 176.001 175.900 -0.019 0.000 2.044 2 Y CA -1.379 56.715 58.100 -0.011 0.000 1.022 2 Y CB 0.108 38.565 38.460 -0.005 0.000 2.648 2 Y HN -0.214 nan 8.280 nan 0.000 0.369 3 V N 0.091 120.142 119.914 0.229 0.000 3.677 3 V HA -0.238 3.882 4.120 0.000 0.000 0.479 3 V C 0.228 176.345 176.094 0.038 0.000 0.682 3 V CA -0.234 62.103 62.300 0.061 0.000 1.977 3 V CB -1.511 30.360 31.823 0.080 0.000 2.402 3 V HN 1.202 nan 8.190 nan 0.000 0.501 4 c N 7.636 126.234 118.600 -0.003 0.000 3.031 4 c HA 0.535 5.105 4.570 0.000 0.000 0.489 4 c C 1.594 175.661 174.090 -0.039 0.000 1.020 4 c CA 0.057 56.367 56.329 -0.031 0.000 1.104 4 c CB -2.087 40.393 42.510 -0.050 0.000 1.470 4 c HN 1.358 nan 8.230 nan 0.000 0.583 5 G N 5.313 114.097 108.800 -0.027 0.000 2.684 5 G HA2 0.285 4.245 3.960 0.000 0.000 0.255 5 G HA3 0.285 4.245 3.960 0.000 0.000 0.255 5 G C -0.726 174.149 174.900 -0.042 0.000 1.219 5 G CA -0.426 44.657 45.100 -0.028 0.000 0.901 5 G HN 0.465 nan 8.290 nan 0.000 0.548 6 P HA -0.114 nan 4.420 nan 0.000 0.218 6 P C 1.924 179.197 177.300 -0.044 0.000 1.148 6 P CA 1.042 64.118 63.100 -0.040 0.000 0.822 6 P CB 0.201 31.883 31.700 -0.030 0.000 0.784 7 L N -0.506 120.694 121.223 -0.038 0.000 2.072 7 L HA -0.146 4.194 4.340 0.000 0.000 0.205 7 L C 2.948 179.784 176.870 -0.057 0.000 1.079 7 L CA 1.229 56.045 54.840 -0.039 0.000 0.752 7 L CB -1.052 40.990 42.059 -0.028 0.000 0.906 7 L HN -0.028 nan 8.230 nan 0.000 0.436 8 Q N 0.458 120.219 119.800 -0.065 0.000 2.135 8 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 8 Q C 2.135 178.047 176.000 -0.147 0.000 0.981 8 Q CA 1.394 57.139 55.803 -0.097 0.000 0.856 8 Q CB -0.534 28.154 28.738 -0.083 0.000 0.902 8 Q HN 0.552 nan 8.270 nan 0.000 0.425 9 R N 0.527 120.951 120.500 -0.127 0.000 2.073 9 R HA 0.001 4.341 4.340 0.000 0.000 0.234 9 R C 2.643 178.861 176.300 -0.137 0.000 1.134 9 R CA 0.965 56.974 56.100 -0.152 0.000 0.952 9 R CB -0.552 29.681 30.300 -0.111 0.000 0.850 9 R HN 0.209 nan 8.270 nan 0.000 0.433 10 L N 1.075 122.244 121.223 -0.089 0.000 2.043 10 L HA -0.247 4.093 4.340 0.000 0.000 0.212 10 L C 2.626 179.459 176.870 -0.062 0.000 1.075 10 L CA 1.453 56.257 54.840 -0.060 0.000 0.752 10 L CB -0.446 41.591 42.059 -0.038 0.000 0.891 10 L HN 0.135 nan 8.230 nan 0.000 0.432 11 K N 0.338 120.688 120.400 -0.083 0.000 2.002 11 K HA -0.138 4.182 4.320 0.000 0.000 0.209 11 K C 1.815 178.341 176.600 -0.122 0.000 1.048 11 K CA 1.754 57.998 56.287 -0.071 0.000 0.930 11 K CB -0.614 31.840 32.500 -0.077 0.000 0.714 11 K HN 0.037 nan 8.250 nan 0.000 0.438 12 V N 1.514 121.234 119.914 -0.323 0.000 2.332 12 V HA -0.287 3.833 4.120 0.000 0.000 0.248 12 V C 2.277 178.201 176.094 -0.282 0.000 1.055 12 V CA 2.204 64.105 62.300 -0.666 0.000 1.038 12 V CB -0.520 30.712 31.823 -0.984 0.000 0.651 12 V HN 0.368 nan 8.190 nan 0.000 0.450 13 K N -0.234 120.072 120.400 -0.157 0.000 2.020 13 K HA -0.272 4.048 4.320 0.000 0.000 0.212 13 K C 2.433 179.112 176.600 0.132 0.000 1.050 13 K CA 2.196 58.486 56.287 0.004 0.000 0.929 13 K CB -0.310 32.182 32.500 -0.012 0.000 0.714 13 K HN 0.316 nan 8.250 nan 0.000 0.443 14 R N 1.143 121.694 120.500 0.086 0.000 2.073 14 R HA -0.158 4.182 4.340 0.000 0.000 0.234 14 R C 2.286 178.693 176.300 0.178 0.000 1.134 14 R CA 1.668 57.836 56.100 0.113 0.000 0.952 14 R CB -0.002 30.341 30.300 0.072 0.000 0.850 14 R HN 0.274 nan 8.270 nan 0.000 0.433 15 Q N -0.548 119.402 119.800 0.250 0.000 2.124 15 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 15 Q C 1.857 178.154 176.000 0.495 0.000 0.977 15 Q CA 1.530 57.570 55.803 0.394 0.000 0.850 15 Q CB -0.316 28.811 28.738 0.647 0.000 0.901 15 Q HN 0.575 nan 8.270 nan 0.000 0.429 16 W N 1.252 122.811 121.300 0.432 0.000 2.335 16 W HA -0.236 4.424 4.660 0.000 0.000 0.311 16 W C 1.987 178.644 176.519 0.230 0.000 1.213 16 W CA 1.604 59.209 57.345 0.434 0.000 1.274 16 W CB -0.227 29.413 29.460 0.301 0.000 1.148 16 W HN 0.148 nan 8.180 nan 0.000 0.498 17 A N 0.805 123.732 122.820 0.179 0.000 1.884 17 A HA -0.342 3.978 4.320 0.000 0.000 0.219 17 A C 1.983 179.510 177.584 -0.096 0.000 1.197 17 A CA 2.352 54.411 52.037 0.037 0.000 0.637 17 A CB -1.394 17.670 19.000 0.106 0.000 0.827 17 A HN 0.538 nan 8.150 nan 0.000 0.450 18 E N -0.653 119.512 120.200 -0.058 0.000 2.077 18 E HA -0.124 4.226 4.350 0.000 0.000 0.193 18 E C 2.226 178.662 176.600 -0.274 0.000 0.989 18 E CA 0.982 57.310 56.400 -0.119 0.000 0.800 18 E CB -0.222 29.446 29.700 -0.053 0.000 0.746 18 E HN 0.582 nan 8.360 nan 0.000 0.452 19 A N 0.280 122.871 122.820 -0.381 0.000 1.873 19 A HA -0.172 4.148 4.320 0.000 0.000 0.215 19 A C 1.785 178.725 177.584 -1.073 0.000 1.186 19 A CA 1.001 52.578 52.037 -0.768 0.000 0.616 19 A CB -0.700 17.827 19.000 -0.789 0.000 0.823 19 A HN 0.467 nan 8.150 nan 0.000 0.442 20 Y N 1.615 121.242 120.300 -1.121 0.000 2.542 20 Y HA 0.291 4.841 4.550 0.000 0.000 0.326 20 Y C 1.642 177.265 175.900 -0.461 0.000 1.218 20 Y CA -0.223 57.355 58.100 -0.870 0.000 1.277 20 Y CB -1.202 36.620 38.460 -1.064 0.000 1.064 20 Y HN 0.496 nan 8.280 nan 0.000 0.499 21 G N 0.177 108.732 108.800 -0.409 0.000 2.551 21 G HA2 -0.407 3.553 3.960 0.000 0.000 0.383 21 G HA3 -0.407 3.553 3.960 0.000 0.000 0.383 21 G C 1.346 176.115 174.900 -0.219 0.000 1.370 21 G CA 0.813 45.742 45.100 -0.285 0.000 0.940 21 G HN 0.407 nan 8.290 nan 0.000 0.524 22 S N -0.721 114.871 115.700 -0.180 0.000 2.441 22 S HA 0.402 4.872 4.470 0.000 0.000 0.224 22 S C 1.667 176.176 174.600 -0.152 0.000 1.043 22 S CA 1.398 59.519 58.200 -0.131 0.000 0.948 22 S CB 0.669 63.813 63.200 -0.093 0.000 0.810 22 S HN 2.274 nan 8.310 nan 0.000 0.504 23 G N 0.950 109.638 108.800 -0.186 0.000 3.800 23 G HA2 -0.052 3.909 3.960 0.000 0.000 0.221 23 G HA3 -0.052 3.909 3.960 0.000 0.000 0.221 23 G C 0.261 175.084 174.900 -0.128 0.000 0.893 23 G CA 0.135 45.127 45.100 -0.181 0.000 0.986 23 G HN 0.403 nan 8.290 nan 0.000 0.719 24 N N 0.407 119.037 118.700 -0.116 0.000 2.804 24 N HA -0.044 4.696 4.740 0.000 0.000 0.233 24 N C 2.345 177.820 175.510 -0.057 0.000 1.020 24 N CA 0.971 53.977 53.050 -0.072 0.000 1.164 24 N CB 0.072 38.523 38.487 -0.060 0.000 1.571 24 N HN 0.200 nan 8.380 nan 0.000 0.551 25 S N 0.827 116.485 115.700 -0.069 0.000 2.559 25 S HA -0.040 4.430 4.470 0.000 0.000 0.250 25 S C 1.470 176.079 174.600 0.014 0.000 0.977 25 S CA 0.410 58.586 58.200 -0.039 0.000 0.958 25 S CB -0.513 62.640 63.200 -0.078 0.000 0.751 25 S HN 0.310 nan 8.310 nan 0.000 0.534 26 R N 1.021 121.515 120.500 -0.009 0.000 2.152 26 R HA -0.029 4.311 4.340 0.000 0.000 0.232 26 R C 2.442 178.845 176.300 0.172 0.000 1.117 26 R CA 1.230 57.382 56.100 0.085 0.000 0.981 26 R CB -0.241 30.025 30.300 -0.058 0.000 0.870 26 R HN 0.585 nan 8.270 nan 0.000 0.451 27 E N 1.062 121.331 120.200 0.115 0.000 2.047 27 E HA -0.238 4.112 4.350 0.000 0.000 0.191 27 E C 1.727 178.442 176.600 0.192 0.000 0.987 27 E CA 1.275 57.758 56.400 0.139 0.000 0.799 27 E CB 0.146 29.902 29.700 0.094 0.000 0.752 27 E HN 0.324 nan 8.360 nan 0.000 0.449 28 E N -0.629 119.669 120.200 0.162 0.000 2.150 28 E HA -0.164 4.186 4.350 0.000 0.000 0.193 28 E C 1.909 178.696 176.600 0.313 0.000 0.985 28 E CA 0.603 57.116 56.400 0.188 0.000 0.814 28 E CB -0.205 29.555 29.700 0.100 0.000 0.752 28 E HN 0.167 nan 8.360 nan 0.000 0.466 29 F N 0.681 120.691 119.950 0.100 0.000 2.134 29 F HA 0.020 4.547 4.527 0.000 0.000 0.299 29 F C 1.915 177.833 175.800 0.196 0.000 1.097 29 F CA 1.800 59.855 58.000 0.092 0.000 1.264 29 F CB -0.848 38.163 39.000 0.019 0.000 1.001 29 F HN 0.055 nan 8.300 nan 0.000 0.479 30 G N -0.677 108.235 108.800 0.186 0.000 2.414 30 G HA2 -0.299 3.661 3.960 0.000 0.000 0.215 30 G HA3 -0.299 3.661 3.960 0.000 0.000 0.215 30 G C 1.863 176.917 174.900 0.256 0.000 1.188 30 G CA 0.930 46.127 45.100 0.162 0.000 0.783 30 G HN 0.523 nan 8.290 nan 0.000 0.537 31 H N 0.065 119.251 119.070 0.193 0.000 2.289 31 H HA -0.175 4.381 4.556 0.000 0.000 0.296 31 H C 2.244 177.633 175.328 0.102 0.000 1.091 31 H CA 1.899 58.038 56.048 0.151 0.000 1.274 31 H CB -0.542 29.297 29.762 0.128 0.000 1.364 31 H HN 0.300 nan 8.280 nan 0.000 0.490 32 F N 1.071 121.132 119.950 0.185 0.000 2.043 32 F HA -0.258 4.269 4.527 0.000 0.000 0.297 32 F C 2.666 178.385 175.800 -0.134 0.000 1.121 32 F CA 2.040 60.071 58.000 0.052 0.000 1.199 32 F CB -0.703 38.327 39.000 0.050 0.000 0.968 32 F HN 0.111 nan 8.300 nan 0.000 0.478 33 I N -0.814 119.751 120.570 -0.008 0.000 2.044 33 I HA -0.403 3.767 4.170 0.000 0.000 0.234 33 I C 2.324 178.119 176.117 -0.536 0.000 1.031 33 I CA 2.311 63.422 61.300 -0.316 0.000 1.305 33 I CB -1.033 36.660 38.000 -0.511 0.000 1.026 33 I HN 0.270 nan 8.210 nan 0.000 0.392 34 W N 0.657 121.783 121.300 -0.291 0.000 2.331 34 W HA -0.260 4.400 4.660 0.000 0.000 0.291 34 W C 3.129 179.251 176.519 -0.662 0.000 1.214 34 W CA 1.616 58.671 57.345 -0.483 0.000 1.228 34 W CB -0.601 28.736 29.460 -0.204 0.000 1.135 34 W HN 0.167 nan 8.180 nan 0.000 0.537 35 S N -0.682 114.787 115.700 -0.385 0.000 2.348 35 S HA -0.324 4.146 4.470 0.000 0.000 0.221 35 S C 1.771 176.164 174.600 -0.345 0.000 1.033 35 S CA 1.963 59.913 58.200 -0.418 0.000 1.010 35 S CB -0.622 62.229 63.200 -0.581 0.000 0.891 35 S HN 0.413 nan 8.310 nan 0.000 0.442 36 H N 0.525 119.265 119.070 -0.550 0.000 2.353 36 H HA 0.007 4.563 4.556 0.000 0.000 0.300 36 H C 1.972 177.144 175.328 -0.260 0.000 1.090 36 H CA 1.898 57.668 56.048 -0.464 0.000 1.327 36 H CB -0.579 28.823 29.762 -0.600 0.000 1.383 36 H HN 0.238 nan 8.280 nan 0.000 0.508 37 V N 0.088 119.796 119.914 -0.342 0.000 2.252 37 V HA -0.300 3.820 4.120 0.000 0.000 0.249 37 V C 2.139 178.151 176.094 -0.136 0.000 1.056 37 V CA 2.201 64.309 62.300 -0.320 0.000 1.022 37 V CB -0.762 30.684 31.823 -0.629 0.000 0.641 37 V HN 0.458 nan 8.190 nan 0.000 0.445 38 F N -0.548 119.367 119.950 -0.058 0.000 2.407 38 F HA -0.118 4.409 4.527 0.000 0.000 0.299 38 F C 2.585 178.322 175.800 -0.104 0.000 1.097 38 F CA 0.615 58.581 58.000 -0.057 0.000 1.422 38 F CB -0.210 38.739 39.000 -0.085 0.000 1.067 38 F HN 0.184 nan 8.300 nan 0.000 0.539 39 Q N -0.492 119.276 119.800 -0.053 0.000 2.167 39 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 39 Q C 1.861 177.745 176.000 -0.193 0.000 0.970 39 Q CA 1.045 56.744 55.803 -0.172 0.000 0.855 39 Q CB -0.139 28.397 28.738 -0.336 0.000 0.911 39 Q HN 0.537 nan 8.270 nan 0.000 0.438 40 H N -0.343 118.639 119.070 -0.147 0.000 2.329 40 H HA 0.136 4.692 4.556 0.000 0.000 0.306 40 H C 0.474 175.802 175.328 0.000 0.000 1.062 40 H CA 0.880 56.871 56.048 -0.095 0.000 1.364 40 H CB 0.431 30.123 29.762 -0.117 0.000 1.409 40 H HN -0.021 nan 8.280 nan 0.000 0.519 41 S N 3.243 119.059 115.700 0.194 0.000 2.252 41 S HA 0.124 4.594 4.470 0.000 0.000 0.180 41 S C -1.636 173.082 174.600 0.196 0.000 1.534 41 S CA -1.082 57.228 58.200 0.184 0.000 1.141 41 S CB 1.584 64.905 63.200 0.202 0.000 1.122 41 S HN 0.317 nan 8.310 nan 0.000 0.475 42 P HA -0.166 nan 4.420 nan 0.000 0.218 42 P C 1.311 178.615 177.300 0.006 0.000 1.146 42 P CA 0.996 64.127 63.100 0.051 0.000 0.813 42 P CB 0.205 31.915 31.700 0.016 0.000 0.778 43 A N 0.897 123.749 122.820 0.054 0.000 1.930 43 A HA -0.013 4.307 4.320 0.000 0.000 0.217 43 A C 2.550 180.168 177.584 0.058 0.000 1.175 43 A CA 1.893 53.958 52.037 0.048 0.000 0.627 43 A CB -1.535 17.516 19.000 0.085 0.000 0.815 43 A HN 0.230 nan 8.150 nan 0.000 0.443 44 A N -0.075 122.820 122.820 0.124 0.000 2.042 44 A HA -0.251 4.069 4.320 0.000 0.000 0.222 44 A C 2.152 179.878 177.584 0.237 0.000 1.167 44 A CA 1.696 53.841 52.037 0.179 0.000 0.649 44 A CB -0.578 18.609 19.000 0.312 0.000 0.809 44 A HN 0.576 nan 8.150 nan 0.000 0.457 45 R N -0.450 119.984 120.500 -0.110 0.000 2.139 45 R HA -0.171 4.169 4.340 0.000 0.000 0.243 45 R C 1.240 177.523 176.300 -0.028 0.000 1.145 45 R CA 1.488 57.361 56.100 -0.379 0.000 0.976 45 R CB -0.453 29.450 30.300 -0.663 0.000 0.866 45 R HN 0.500 nan 8.270 nan 0.000 0.449 46 D N 0.254 120.638 120.400 -0.028 0.000 2.265 46 D HA -0.166 4.474 4.640 0.000 0.000 0.208 46 D C 1.640 177.914 176.300 -0.043 0.000 0.977 46 D CA 1.219 55.204 54.000 -0.026 0.000 0.871 46 D CB -0.055 40.735 40.800 -0.017 0.000 0.925 46 D HN 0.327 nan 8.370 nan 0.000 0.485 47 M N -1.066 118.489 119.600 -0.074 0.000 2.492 47 M HA 0.024 4.504 4.480 0.000 0.000 0.262 47 M C 0.434 176.422 176.300 -0.520 0.000 1.090 47 M CA 0.622 55.727 55.300 -0.326 0.000 1.110 47 M CB 0.121 32.415 32.600 -0.510 0.000 1.407 47 M HN -0.108 nan 8.290 nan 0.000 0.470 48 F N 0.056 119.954 119.950 -0.087 0.000 2.819 48 F HA 0.258 4.785 4.527 0.000 0.000 0.294 48 F C 1.366 177.100 175.800 -0.110 0.000 1.166 48 F CA -0.294 57.626 58.000 -0.134 0.000 1.374 48 F CB -0.508 38.428 39.000 -0.108 0.000 0.956 48 F HN -0.068 nan 8.300 nan 0.000 0.509 49 K N 0.385 120.787 120.400 0.004 0.000 2.211 49 K HA -0.177 4.143 4.320 0.000 0.000 0.204 49 K C 2.254 178.849 176.600 -0.008 0.000 1.047 49 K CA 0.963 57.245 56.287 -0.008 0.000 0.935 49 K CB -0.014 32.467 32.500 -0.032 0.000 0.728 49 K HN 0.285 nan 8.250 nan 0.000 0.452 50 R N 1.189 121.673 120.500 -0.025 0.000 2.153 50 R HA -0.059 4.281 4.340 0.000 0.000 0.218 50 R C 1.039 177.335 176.300 -0.008 0.000 1.072 50 R CA 1.109 57.194 56.100 -0.026 0.000 0.990 50 R CB 0.366 30.636 30.300 -0.050 0.000 0.889 50 R HN 0.120 nan 8.270 nan 0.000 0.452 51 V N -1.317 118.600 119.914 0.005 0.000 2.887 51 V HA 0.415 4.535 4.120 0.000 0.000 0.370 51 V C -0.385 175.792 176.094 0.139 0.000 1.322 51 V CA -0.781 61.535 62.300 0.026 0.000 1.267 51 V CB 0.497 32.259 31.823 -0.103 0.000 1.344 51 V HN 0.175 nan 8.190 nan 0.000 0.573 52 R N 0.695 121.254 120.500 0.098 0.000 3.416 52 R HA -0.185 4.155 4.340 0.000 0.000 0.263 52 R C 1.415 177.752 176.300 0.062 0.000 1.053 52 R CA 0.781 56.930 56.100 0.081 0.000 0.705 52 R CB -2.143 28.212 30.300 0.093 0.000 1.124 52 R HN 0.940 nan 8.270 nan 0.000 0.444 53 G N 1.095 109.944 108.800 0.082 0.000 2.564 53 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 53 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 53 G C 1.143 175.850 174.900 -0.323 0.000 1.124 53 G CA 0.852 45.913 45.100 -0.066 0.000 0.764 53 G HN 0.621 nan 8.290 nan 0.000 0.550 54 D N -0.577 119.706 120.400 -0.195 0.000 2.249 54 D HA -0.057 4.583 4.640 0.000 0.000 0.205 54 D C 0.739 176.934 176.300 -0.175 0.000 0.962 54 D CA 0.131 54.014 54.000 -0.196 0.000 0.860 54 D CB -0.060 40.675 40.800 -0.108 0.000 0.955 54 D HN 0.413 nan 8.370 nan 0.000 0.505 55 N N 0.547 119.152 118.700 -0.159 0.000 2.609 55 N HA 0.184 4.924 4.740 0.000 0.000 0.268 55 N C 1.196 176.577 175.510 -0.215 0.000 1.106 55 N CA -0.387 52.610 53.050 -0.089 0.000 0.823 55 N CB 1.182 39.683 38.487 0.023 0.000 1.263 55 N HN 0.006 nan 8.380 nan 0.000 0.533 56 I N -0.181 120.081 120.570 -0.514 0.000 2.916 56 I HA -0.048 4.122 4.170 0.000 0.000 0.267 56 I C 0.018 175.965 176.117 -0.284 0.000 1.263 56 I CA 0.829 61.628 61.300 -0.836 0.000 1.471 56 I CB -0.371 36.994 38.000 -1.058 0.000 1.089 56 I HN 0.422 nan 8.210 nan 0.000 0.468 57 H N 1.611 120.693 119.070 0.021 0.000 2.820 57 H HA 0.360 4.916 4.556 0.000 0.000 0.291 57 H C -0.507 174.875 175.328 0.091 0.000 1.412 57 H CA 0.026 56.136 56.048 0.104 0.000 1.176 57 H CB -0.400 29.411 29.762 0.082 0.000 1.467 57 H HN 0.223 nan 8.280 nan 0.000 0.517 58 T N 1.232 115.894 114.554 0.181 0.000 2.886 58 T HA 0.100 4.450 4.350 0.000 0.000 0.292 58 T C -1.650 173.145 174.700 0.158 0.000 1.012 58 T CA -1.556 60.637 62.100 0.155 0.000 0.982 58 T CB 2.487 71.436 68.868 0.135 0.000 1.018 58 T HN 0.080 nan 8.240 nan 0.000 0.451 59 P HA -0.226 nan 4.420 nan 0.000 0.216 59 P C 1.432 178.787 177.300 0.091 0.000 1.154 59 P CA 1.397 64.553 63.100 0.093 0.000 0.865 59 P CB 0.076 31.817 31.700 0.068 0.000 0.789 60 A N -0.270 122.607 122.820 0.095 0.000 1.851 60 A HA -0.213 4.107 4.320 0.000 0.000 0.216 60 A C 2.247 179.888 177.584 0.095 0.000 1.195 60 A CA 1.863 53.950 52.037 0.083 0.000 0.622 60 A CB -1.873 17.175 19.000 0.081 0.000 0.831 60 A HN 0.191 nan 8.150 nan 0.000 0.444 61 F N 0.440 120.395 119.950 0.009 0.000 2.146 61 F HA -0.094 4.433 4.527 0.000 0.000 0.298 61 F C 2.477 178.283 175.800 0.009 0.000 1.096 61 F CA 1.599 59.593 58.000 -0.010 0.000 1.275 61 F CB -0.156 38.809 39.000 -0.057 0.000 1.008 61 F HN 0.102 nan 8.300 nan 0.000 0.480 62 R N 0.241 120.859 120.500 0.196 0.000 2.117 62 R HA -0.205 4.135 4.340 0.000 0.000 0.243 62 R C 2.397 178.695 176.300 -0.003 0.000 1.143 62 R CA 1.334 57.510 56.100 0.127 0.000 0.968 62 R CB -0.987 29.400 30.300 0.145 0.000 0.863 62 R HN 0.399 nan 8.270 nan 0.000 0.444 63 A N 0.579 123.396 122.820 -0.004 0.000 1.933 63 A HA -0.231 4.089 4.320 0.000 0.000 0.218 63 A C 1.948 179.476 177.584 -0.093 0.000 1.175 63 A CA 1.786 53.811 52.037 -0.020 0.000 0.628 63 A CB -0.668 18.337 19.000 0.008 0.000 0.814 63 A HN 0.444 nan 8.150 nan 0.000 0.444 64 H N 0.271 119.165 119.070 -0.293 0.000 2.267 64 H HA -0.011 4.545 4.556 0.000 0.000 0.297 64 H C 2.175 177.247 175.328 -0.425 0.000 1.080 64 H CA 2.297 58.093 56.048 -0.420 0.000 1.278 64 H CB -0.510 28.809 29.762 -0.738 0.000 1.365 64 H HN 0.347 nan 8.280 nan 0.000 0.489 65 A N -0.386 121.983 122.820 -0.751 0.000 1.948 65 A HA -0.246 4.074 4.320 0.000 0.000 0.220 65 A C 2.495 179.993 177.584 -0.143 0.000 1.177 65 A CA 2.377 54.130 52.037 -0.475 0.000 0.636 65 A CB -1.246 17.660 19.000 -0.157 0.000 0.815 65 A HN 0.655 nan 8.150 nan 0.000 0.449 66 T N -0.317 114.182 114.554 -0.090 0.000 2.684 66 T HA -0.187 4.163 4.350 0.000 0.000 0.267 66 T C 2.037 176.759 174.700 0.037 0.000 1.036 66 T CA 1.615 63.738 62.100 0.038 0.000 1.148 66 T CB -0.269 68.620 68.868 0.034 0.000 0.863 66 T HN 0.562 nan 8.240 nan 0.000 0.436 67 R N 0.384 120.841 120.500 -0.070 0.000 2.073 67 R HA -0.057 4.283 4.340 0.000 0.000 0.234 67 R C 2.563 178.849 176.300 -0.024 0.000 1.134 67 R CA 1.170 57.244 56.100 -0.044 0.000 0.952 67 R CB -0.891 29.359 30.300 -0.083 0.000 0.850 67 R HN 0.272 nan 8.270 nan 0.000 0.433 68 V N 1.445 121.286 119.914 -0.121 0.000 2.214 68 V HA -0.262 3.858 4.120 0.000 0.000 0.245 68 V C 2.281 178.443 176.094 0.115 0.000 1.047 68 V CA 1.733 64.042 62.300 0.016 0.000 0.998 68 V CB -0.605 31.265 31.823 0.079 0.000 0.633 68 V HN 0.165 nan 8.190 nan 0.000 0.446 69 L N 1.202 122.534 121.223 0.182 0.000 2.081 69 L HA -0.136 4.204 4.340 0.000 0.000 0.212 69 L C 2.528 179.519 176.870 0.201 0.000 1.080 69 L CA 2.316 57.320 54.840 0.273 0.000 0.754 69 L CB -1.570 40.764 42.059 0.457 0.000 0.893 69 L HN 0.412 nan 8.230 nan 0.000 0.433 70 G N -1.198 107.734 108.800 0.219 0.000 2.421 70 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 70 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 70 G C 1.659 176.610 174.900 0.084 0.000 1.171 70 G CA 0.731 45.952 45.100 0.201 0.000 0.775 70 G HN 0.512 nan 8.290 nan 0.000 0.543 71 G N 0.852 109.692 108.800 0.067 0.000 2.459 71 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 71 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 71 G C 1.757 176.634 174.900 -0.040 0.000 1.183 71 G CA 1.064 46.188 45.100 0.041 0.000 0.776 71 G HN 0.364 nan 8.290 nan 0.000 0.552 72 L N 1.233 122.407 121.223 -0.080 0.000 2.043 72 L HA -0.145 4.195 4.340 0.000 0.000 0.212 72 L C 2.369 178.931 176.870 -0.514 0.000 1.075 72 L CA 2.604 57.283 54.840 -0.268 0.000 0.752 72 L CB -0.615 41.276 42.059 -0.281 0.000 0.891 72 L HN 0.395 nan 8.230 nan 0.000 0.432 73 D N -1.115 119.031 120.400 -0.424 0.000 2.123 73 D HA -0.254 4.386 4.640 0.000 0.000 0.196 73 D C 2.064 178.237 176.300 -0.212 0.000 0.992 73 D CA 1.818 55.599 54.000 -0.366 0.000 0.833 73 D CB 0.078 40.877 40.800 -0.001 0.000 0.954 73 D HN 0.436 nan 8.370 nan 0.000 0.455 74 M N 0.264 119.800 119.600 -0.106 0.000 2.065 74 M HA -0.204 4.276 4.480 0.000 0.000 0.259 74 M C 2.905 179.141 176.300 -0.107 0.000 1.071 74 M CA 1.423 56.686 55.300 -0.063 0.000 1.109 74 M CB -0.691 31.892 32.600 -0.027 0.000 1.313 74 M HN 0.226 nan 8.290 nan 0.000 0.408 75 C N 0.705 119.924 119.300 -0.135 0.000 2.393 75 C HA -0.174 4.286 4.460 0.000 0.000 0.276 75 C C 2.683 177.561 174.990 -0.187 0.000 1.215 75 C CA 0.783 59.719 59.018 -0.136 0.000 1.743 75 C CB -1.087 26.576 27.740 -0.130 0.000 2.044 75 C HN 0.525 nan 8.230 nan 0.000 0.464 76 I N 1.439 121.823 120.570 -0.310 0.000 2.264 76 I HA -0.228 3.942 4.170 0.000 0.000 0.248 76 I C 2.710 178.705 176.117 -0.203 0.000 1.111 76 I CA 1.701 62.796 61.300 -0.341 0.000 1.382 76 I CB -0.600 37.028 38.000 -0.621 0.000 1.060 76 I HN 0.318 nan 8.210 nan 0.000 0.418 77 A N 0.399 123.129 122.820 -0.149 0.000 2.014 77 A HA -0.068 4.252 4.320 0.000 0.000 0.218 77 A C 2.070 179.624 177.584 -0.051 0.000 1.163 77 A CA 1.009 53.013 52.037 -0.054 0.000 0.652 77 A CB -0.302 18.696 19.000 -0.002 0.000 0.808 77 A HN 0.300 nan 8.150 nan 0.000 0.449 78 L N -0.283 120.900 121.223 -0.067 0.000 2.558 78 L HA 0.137 4.477 4.340 0.000 0.000 0.225 78 L C 2.051 178.885 176.870 -0.061 0.000 1.128 78 L CA 0.683 55.492 54.840 -0.052 0.000 0.868 78 L CB -1.193 40.838 42.059 -0.047 0.000 1.006 78 L HN 0.384 nan 8.230 nan 0.000 0.454 79 L N 0.626 121.798 121.223 -0.084 0.000 2.151 79 L HA -0.294 4.046 4.340 0.000 0.000 0.215 79 L C 2.203 179.033 176.870 -0.067 0.000 1.084 79 L CA 1.932 56.718 54.840 -0.088 0.000 0.764 79 L CB -0.379 41.606 42.059 -0.122 0.000 0.891 79 L HN 0.491 nan 8.230 nan 0.000 0.435 80 D N -1.715 118.652 120.400 -0.055 0.000 2.323 80 D HA -0.146 4.494 4.640 0.000 0.000 0.209 80 D C 0.664 176.944 176.300 -0.033 0.000 0.973 80 D CA 0.398 54.373 54.000 -0.042 0.000 0.874 80 D CB -0.067 40.713 40.800 -0.034 0.000 0.930 80 D HN 0.215 nan 8.370 nan 0.000 0.521 81 D N 1.139 121.520 120.400 -0.032 0.000 2.514 81 D HA 0.067 4.707 4.640 0.000 0.000 0.267 81 D C 1.072 177.356 176.300 -0.027 0.000 1.165 81 D CA -0.348 53.637 54.000 -0.026 0.000 0.958 81 D CB 1.071 41.858 40.800 -0.021 0.000 0.992 81 D HN -0.001 nan 8.370 nan 0.000 0.506 82 E N 2.726 122.909 120.200 -0.028 0.000 2.095 82 E HA -0.204 4.146 4.350 0.000 0.000 0.212 82 E C -0.902 175.684 176.600 -0.023 0.000 1.044 82 E CA 2.219 58.602 56.400 -0.028 0.000 0.857 82 E CB -0.326 29.358 29.700 -0.027 0.000 0.764 82 E HN 0.339 nan 8.360 nan 0.000 0.462 83 P HA -0.201 nan 4.420 nan 0.000 0.214 83 P C 1.551 178.844 177.300 -0.012 0.000 1.169 83 P CA 1.882 64.974 63.100 -0.013 0.000 0.908 83 P CB -0.170 31.524 31.700 -0.011 0.000 0.791 84 V N 0.113 120.019 119.914 -0.013 0.000 2.490 84 V HA -0.201 3.919 4.120 0.000 0.000 0.250 84 V C 2.781 178.866 176.094 -0.015 0.000 1.061 84 V CA 1.520 63.813 62.300 -0.013 0.000 1.064 84 V CB -1.474 30.340 31.823 -0.015 0.000 0.670 84 V HN 0.014 nan 8.190 nan 0.000 0.461 85 L N 1.450 122.660 121.223 -0.021 0.000 1.989 85 L HA -0.196 4.144 4.340 0.000 0.000 0.211 85 L C 2.008 178.869 176.870 -0.015 0.000 1.071 85 L CA 2.330 57.155 54.840 -0.025 0.000 0.749 85 L CB -1.141 40.896 42.059 -0.037 0.000 0.890 85 L HN 0.343 nan 8.230 nan 0.000 0.431 86 N N -1.390 117.302 118.700 -0.013 0.000 2.223 86 N HA -0.148 4.592 4.740 0.000 0.000 0.185 86 N C 1.556 177.072 175.510 0.010 0.000 1.016 86 N CA 1.611 54.658 53.050 -0.005 0.000 0.863 86 N CB -0.286 38.195 38.487 -0.010 0.000 0.983 86 N HN 0.410 nan 8.380 nan 0.000 0.429 87 T N 0.261 114.821 114.554 0.011 0.000 2.746 87 T HA -0.149 4.201 4.350 0.000 0.000 0.267 87 T C 1.789 176.518 174.700 0.048 0.000 1.039 87 T CA 1.008 63.123 62.100 0.025 0.000 1.142 87 T CB -0.151 68.725 68.868 0.013 0.000 0.866 87 T HN 0.171 nan 8.240 nan 0.000 0.444 88 Q N 0.656 120.474 119.800 0.030 0.000 2.016 88 Q HA 0.068 4.408 4.340 0.000 0.000 0.200 88 Q C 2.464 178.517 176.000 0.088 0.000 0.978 88 Q CA 1.250 57.080 55.803 0.045 0.000 0.833 88 Q CB -0.677 28.063 28.738 0.003 0.000 0.895 88 Q HN 0.499 nan 8.270 nan 0.000 0.427 89 L N 0.243 121.495 121.223 0.048 0.000 2.081 89 L HA -0.254 4.086 4.340 0.000 0.000 0.212 89 L C 2.449 179.361 176.870 0.069 0.000 1.080 89 L CA 1.349 56.217 54.840 0.047 0.000 0.754 89 L CB -0.653 41.412 42.059 0.009 0.000 0.893 89 L HN 0.148 nan 8.230 nan 0.000 0.433 90 A N -0.626 122.235 122.820 0.068 0.000 1.877 90 A HA -0.312 4.008 4.320 0.000 0.000 0.216 90 A C 2.108 179.750 177.584 0.097 0.000 1.186 90 A CA 2.020 54.096 52.037 0.066 0.000 0.620 90 A CB -0.898 18.136 19.000 0.056 0.000 0.822 90 A HN 0.540 nan 8.150 nan 0.000 0.443 91 H N -0.291 118.802 119.070 0.038 0.000 2.319 91 H HA -0.077 4.479 4.556 0.000 0.000 0.297 91 H C 1.813 177.189 175.328 0.081 0.000 1.097 91 H CA 2.094 58.170 56.048 0.048 0.000 1.285 91 H CB -0.247 29.539 29.762 0.039 0.000 1.368 91 H HN 0.361 nan 8.280 nan 0.000 0.495 92 L N -0.354 121.000 121.223 0.219 0.000 2.083 92 L HA -0.187 4.153 4.340 0.000 0.000 0.209 92 L C 2.826 179.846 176.870 0.250 0.000 1.083 92 L CA 0.924 55.905 54.840 0.235 0.000 0.752 92 L CB -0.612 41.574 42.059 0.211 0.000 0.899 92 L HN 0.482 nan 8.230 nan 0.000 0.433 93 A N 0.219 123.125 122.820 0.143 0.000 1.883 93 A HA -0.248 4.072 4.320 0.000 0.000 0.217 93 A C 2.282 179.936 177.584 0.117 0.000 1.186 93 A CA 1.855 53.964 52.037 0.121 0.000 0.624 93 A CB -0.377 18.655 19.000 0.054 0.000 0.822 93 A HN 0.331 nan 8.150 nan 0.000 0.444 94 K N -0.413 120.008 120.400 0.035 0.000 2.147 94 K HA -0.145 4.175 4.320 0.000 0.000 0.205 94 K C 2.110 178.692 176.600 -0.030 0.000 1.049 94 K CA 1.442 57.718 56.287 -0.018 0.000 0.936 94 K CB -0.164 32.284 32.500 -0.086 0.000 0.722 94 K HN 0.617 nan 8.250 nan 0.000 0.446 95 Q N -0.569 119.213 119.800 -0.031 0.000 2.364 95 Q HA -0.124 4.216 4.340 0.000 0.000 0.207 95 Q C 1.007 176.925 176.000 -0.137 0.000 0.970 95 Q CA 1.106 56.858 55.803 -0.084 0.000 0.888 95 Q CB 0.077 28.769 28.738 -0.077 0.000 0.951 95 Q HN 0.515 nan 8.270 nan 0.000 0.469 96 H N -0.784 118.304 119.070 0.029 0.000 2.729 96 H HA 0.081 4.637 4.556 0.000 0.000 0.263 96 H C 1.328 176.682 175.328 0.044 0.000 0.961 96 H CA 0.128 56.210 56.048 0.057 0.000 1.217 96 H CB 0.404 30.245 29.762 0.133 0.000 1.447 96 H HN 0.178 nan 8.280 nan 0.000 0.496 97 E N 0.382 120.664 120.200 0.137 0.000 2.485 97 E HA -0.360 3.990 4.350 0.000 0.000 0.251 97 E C 1.456 178.091 176.600 0.059 0.000 1.042 97 E CA 3.096 59.543 56.400 0.078 0.000 1.158 97 E CB -0.135 29.585 29.700 0.034 0.000 1.065 97 E HN 0.417 nan 8.360 nan 0.000 0.502 98 T N 0.569 115.140 114.554 0.029 0.000 2.595 98 T HA -0.144 4.206 4.350 0.000 0.000 0.264 98 T C 0.403 175.117 174.700 0.024 0.000 1.058 98 T CA 1.286 63.395 62.100 0.015 0.000 1.166 98 T CB -0.312 68.552 68.868 -0.007 0.000 0.863 98 T HN 0.217 nan 8.240 nan 0.000 0.415 99 R N 1.337 121.846 120.500 0.015 0.000 2.505 99 R HA 0.108 4.448 4.340 0.000 0.000 0.274 99 R C 0.999 177.338 176.300 0.066 0.000 0.955 99 R CA 0.253 56.361 56.100 0.013 0.000 1.109 99 R CB 0.023 30.316 30.300 -0.011 0.000 0.890 99 R HN 0.375 nan 8.270 nan 0.000 0.415 100 G N 2.469 111.304 108.800 0.059 0.000 3.541 100 G HA2 0.259 4.220 3.960 0.000 0.000 0.253 100 G HA3 0.259 4.220 3.960 0.000 0.000 0.253 100 G C 0.138 175.131 174.900 0.155 0.000 1.017 100 G CA -0.556 44.597 45.100 0.088 0.000 1.832 100 G HN 0.457 nan 8.290 nan 0.000 0.649 101 V N -0.802 119.242 119.914 0.217 0.000 2.415 101 V HA 0.305 4.425 4.120 0.000 0.000 0.267 101 V C 0.075 176.332 176.094 0.272 0.000 1.042 101 V CA -1.156 61.346 62.300 0.336 0.000 1.000 101 V CB 0.488 32.516 31.823 0.341 0.000 1.015 101 V HN 0.275 nan 8.190 nan 0.000 0.478 102 E N 3.688 123.905 120.200 0.030 0.000 2.345 102 E HA 0.445 4.795 4.350 0.000 0.000 0.259 102 E C 1.335 178.009 176.600 0.123 0.000 1.117 102 E CA 0.205 56.561 56.400 -0.073 0.000 0.913 102 E CB 1.578 31.061 29.700 -0.361 0.000 1.057 102 E HN 0.728 nan 8.360 nan 0.000 0.432 103 A N 1.535 124.398 122.820 0.071 0.000 1.877 103 A HA -0.181 4.139 4.320 0.000 0.000 0.216 103 A C 2.099 179.781 177.584 0.162 0.000 1.186 103 A CA 2.248 54.347 52.037 0.104 0.000 0.620 103 A CB -0.750 18.257 19.000 0.012 0.000 0.822 103 A HN 0.635 nan 8.150 nan 0.000 0.443 104 A N -1.033 121.833 122.820 0.076 0.000 2.024 104 A HA -0.212 4.108 4.320 0.000 0.000 0.220 104 A C 1.870 179.579 177.584 0.208 0.000 1.164 104 A CA 1.718 53.812 52.037 0.095 0.000 0.643 104 A CB -1.005 18.020 19.000 0.040 0.000 0.806 104 A HN 0.798 nan 8.150 nan 0.000 0.451 105 H N -2.940 116.224 119.070 0.157 0.000 2.357 105 H HA -0.149 4.407 4.556 0.000 0.000 0.301 105 H C 1.875 177.254 175.328 0.086 0.000 1.082 105 H CA 1.633 57.752 56.048 0.119 0.000 1.342 105 H CB -0.099 29.722 29.762 0.099 0.000 1.389 105 H HN 0.644 nan 8.280 nan 0.000 0.511 106 Y N 1.097 121.514 120.300 0.196 0.000 2.242 106 Y HA -0.195 4.355 4.550 0.000 0.000 0.291 106 Y C 2.153 178.101 175.900 0.080 0.000 1.137 106 Y CA 0.940 59.107 58.100 0.111 0.000 1.181 106 Y CB -0.123 38.376 38.460 0.064 0.000 0.989 106 Y HN 0.210 nan 8.280 nan 0.000 0.527 107 D N -0.697 119.845 120.400 0.236 0.000 2.104 107 D HA -0.160 4.480 4.640 0.000 0.000 0.194 107 D C 2.110 178.480 176.300 0.116 0.000 0.994 107 D CA 2.018 56.104 54.000 0.143 0.000 0.830 107 D CB -0.667 40.189 40.800 0.094 0.000 0.959 107 D HN 0.271 nan 8.370 nan 0.000 0.452 108 T N 0.688 115.301 114.554 0.097 0.000 2.595 108 T HA -0.123 4.227 4.350 0.000 0.000 0.264 108 T C 2.294 177.013 174.700 0.033 0.000 1.058 108 T CA 1.169 63.303 62.100 0.057 0.000 1.166 108 T CB -0.666 68.234 68.868 0.054 0.000 0.863 108 T HN -0.051 nan 8.240 nan 0.000 0.415 109 V N 2.219 122.108 119.914 -0.042 0.000 2.282 109 V HA -0.287 3.833 4.120 0.000 0.000 0.249 109 V C 2.342 178.380 176.094 -0.093 0.000 1.057 109 V CA 1.849 64.035 62.300 -0.190 0.000 1.032 109 V CB -0.843 30.859 31.823 -0.202 0.000 0.645 109 V HN 0.545 nan 8.190 nan 0.000 0.447 110 N N -0.932 117.791 118.700 0.038 0.000 2.043 110 N HA -0.275 4.465 4.740 0.000 0.000 0.193 110 N C 1.907 177.478 175.510 0.100 0.000 1.037 110 N CA 1.619 54.725 53.050 0.093 0.000 0.851 110 N CB -0.272 38.304 38.487 0.149 0.000 1.027 110 N HN 0.695 nan 8.380 nan 0.000 0.422 111 H N 1.024 120.111 119.070 0.030 0.000 2.289 111 H HA -0.085 4.471 4.556 0.000 0.000 0.296 111 H C 1.924 177.274 175.328 0.037 0.000 1.091 111 H CA 2.196 58.268 56.048 0.041 0.000 1.274 111 H CB -0.556 29.208 29.762 0.005 0.000 1.364 111 H HN 0.249 nan 8.280 nan 0.000 0.490 112 A N 0.371 123.066 122.820 -0.209 0.000 1.873 112 A HA -0.192 4.129 4.320 0.000 0.000 0.218 112 A C 2.845 180.285 177.584 -0.241 0.000 1.193 112 A CA 2.306 54.195 52.037 -0.247 0.000 0.629 112 A CB -1.244 17.619 19.000 -0.228 0.000 0.826 112 A HN 0.372 nan 8.150 nan 0.000 0.447 113 V N -0.152 119.641 119.914 -0.202 0.000 2.324 113 V HA -0.365 3.755 4.120 0.000 0.000 0.250 113 V C 2.670 178.663 176.094 -0.169 0.000 1.060 113 V CA 2.436 64.647 62.300 -0.148 0.000 1.042 113 V CB -0.688 31.115 31.823 -0.033 0.000 0.650 113 V HN 0.591 nan 8.190 nan 0.000 0.450 114 M N -1.788 117.709 119.600 -0.171 0.000 2.132 114 M HA -0.183 4.297 4.480 0.000 0.000 0.263 114 M C 2.329 178.358 176.300 -0.452 0.000 1.065 114 M CA 1.655 56.795 55.300 -0.267 0.000 1.122 114 M CB -0.382 32.255 32.600 0.061 0.000 1.365 114 M HN 0.260 nan 8.290 nan 0.000 0.411 115 M N 0.039 119.421 119.600 -0.363 0.000 2.080 115 M HA -0.118 4.362 4.480 0.000 0.000 0.260 115 M C 2.391 178.455 176.300 -0.392 0.000 1.068 115 M CA 1.963 57.044 55.300 -0.365 0.000 1.109 115 M CB -1.976 30.384 32.600 -0.401 0.000 1.342 115 M HN 0.406 nan 8.290 nan 0.000 0.405 116 G N -0.280 108.396 108.800 -0.207 0.000 2.446 116 G HA2 -0.135 3.825 3.960 0.000 0.000 0.217 116 G HA3 -0.135 3.825 3.960 0.000 0.000 0.217 116 G C 1.662 176.454 174.900 -0.180 0.000 1.168 116 G CA 1.167 46.104 45.100 -0.271 0.000 0.771 116 G HN 0.357 nan 8.290 nan 0.000 0.551 117 V N 0.710 120.512 119.914 -0.187 0.000 2.295 117 V HA -0.195 3.925 4.120 0.000 0.000 0.246 117 V C 2.591 178.373 176.094 -0.521 0.000 1.049 117 V CA 2.332 64.432 62.300 -0.334 0.000 1.024 117 V CB -0.485 30.986 31.823 -0.587 0.000 0.648 117 V HN 0.579 nan 8.190 nan 0.000 0.447 118 E N 0.397 120.090 120.200 -0.846 0.000 2.058 118 E HA -0.295 4.055 4.350 0.000 0.000 0.194 118 E C 2.206 178.501 176.600 -0.509 0.000 0.997 118 E CA 1.659 57.535 56.400 -0.873 0.000 0.801 118 E CB -0.314 28.716 29.700 -1.117 0.000 0.746 118 E HN 0.712 nan 8.360 nan 0.000 0.450 119 N N -0.349 118.029 118.700 -0.537 0.000 2.091 119 N HA -0.200 4.540 4.740 0.000 0.000 0.193 119 N C 1.837 177.128 175.510 -0.364 0.000 1.021 119 N CA 1.672 54.428 53.050 -0.490 0.000 0.862 119 N CB 0.130 38.108 38.487 -0.849 0.000 1.018 119 N HN 0.055 nan 8.380 nan 0.000 0.429 120 V N 1.913 121.608 119.914 -0.365 0.000 2.302 120 V HA -0.137 3.983 4.120 0.000 0.000 0.243 120 V C 2.194 178.156 176.094 -0.219 0.000 1.036 120 V CA 1.505 63.630 62.300 -0.292 0.000 1.020 120 V CB -0.446 31.154 31.823 -0.371 0.000 0.657 120 V HN 0.464 nan 8.190 nan 0.000 0.453 121 I N -1.195 119.253 120.570 -0.203 0.000 3.251 121 I HA 0.508 4.678 4.170 0.000 0.000 0.277 121 I C 0.946 177.017 176.117 -0.076 0.000 1.268 121 I CA 0.805 62.040 61.300 -0.108 0.000 1.449 121 I CB -0.409 37.574 38.000 -0.030 0.000 1.083 121 I HN 0.365 nan 8.210 nan 0.000 0.464 122 G N 1.741 110.467 108.800 -0.122 0.000 2.712 122 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 122 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 122 G C 0.396 175.276 174.900 -0.034 0.000 1.181 122 G CA -0.092 44.959 45.100 -0.081 0.000 0.762 122 G HN 0.470 nan 8.290 nan 0.000 0.641 123 S N 0.388 116.069 115.700 -0.031 0.000 2.402 123 S HA -0.102 4.368 4.470 0.000 0.000 0.229 123 S C 1.815 176.465 174.600 0.083 0.000 1.021 123 S CA 1.994 60.213 58.200 0.032 0.000 0.974 123 S CB -0.210 62.998 63.200 0.013 0.000 0.800 123 S HN 0.853 nan 8.310 nan 0.000 0.484 124 E N 1.364 121.594 120.200 0.050 0.000 2.035 124 E HA -0.071 4.279 4.350 0.000 0.000 0.204 124 E C 0.905 177.553 176.600 0.080 0.000 1.025 124 E CA 1.352 57.784 56.400 0.052 0.000 0.835 124 E CB -0.510 29.209 29.700 0.032 0.000 0.764 124 E HN 0.441 nan 8.360 nan 0.000 0.457 125 V N 0.601 120.572 119.914 0.096 0.000 2.313 125 V HA 0.469 4.589 4.120 0.000 0.000 0.278 125 V C -1.672 174.561 176.094 0.231 0.000 1.017 125 V CA -0.739 61.635 62.300 0.124 0.000 0.823 125 V CB 0.501 32.378 31.823 0.090 0.000 1.010 125 V HN 0.258 nan 8.190 nan 0.000 0.443 126 F N 6.096 126.083 119.950 0.062 0.000 3.483 126 F HA 0.375 4.902 4.527 0.000 0.000 0.393 126 F C -0.613 175.275 175.800 0.146 0.000 1.240 126 F CA -0.995 57.060 58.000 0.092 0.000 1.320 126 F CB 0.794 39.799 39.000 0.009 0.000 1.965 126 F HN 0.511 nan 8.300 nan 0.000 0.715 127 D N 4.511 124.793 120.400 -0.196 0.000 2.359 127 D HA -0.030 4.610 4.640 0.000 0.000 0.273 127 D C 1.036 177.079 176.300 -0.429 0.000 1.362 127 D CA 0.721 54.588 54.000 -0.222 0.000 1.010 127 D CB 0.974 41.735 40.800 -0.064 0.000 1.090 127 D HN 0.856 nan 8.370 nan 0.000 0.521 128 Q N 2.431 121.927 119.800 -0.507 0.000 2.172 128 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 128 Q C 0.442 176.385 176.000 -0.095 0.000 0.964 128 Q CA 0.714 56.293 55.803 -0.373 0.000 0.855 128 Q CB 0.381 29.032 28.738 -0.144 0.000 0.918 128 Q HN 0.420 nan 8.270 nan 0.000 0.444 129 D N -0.395 119.956 120.400 -0.082 0.000 2.378 129 D HA -0.033 4.607 4.640 0.000 0.000 0.227 129 D C 0.785 177.072 176.300 -0.022 0.000 1.012 129 D CA 0.711 54.690 54.000 -0.035 0.000 0.905 129 D CB 0.454 41.225 40.800 -0.048 0.000 0.895 129 D HN 0.343 nan 8.370 nan 0.000 0.532 130 A N -0.926 121.868 122.820 -0.043 0.000 1.993 130 A HA 0.120 4.440 4.320 0.000 0.000 0.202 130 A C 1.869 179.413 177.584 -0.067 0.000 1.461 130 A CA -0.219 51.771 52.037 -0.078 0.000 0.824 130 A CB -0.779 18.136 19.000 -0.142 0.000 1.024 130 A HN 0.123 nan 8.150 nan 0.000 0.507 131 W N 0.997 122.240 121.300 -0.095 0.000 2.332 131 W HA -0.178 4.482 4.660 0.000 0.000 0.321 131 W C 2.329 178.863 176.519 0.024 0.000 1.219 131 W CA 2.244 59.583 57.345 -0.010 0.000 1.277 131 W CB -0.194 29.288 29.460 0.037 0.000 1.161 131 W HN 0.337 nan 8.180 nan 0.000 0.476 132 K N 0.494 121.059 120.400 0.275 0.000 2.013 132 K HA -0.258 4.062 4.320 0.000 0.000 0.225 132 K C -0.461 176.223 176.600 0.141 0.000 1.056 132 K CA 2.829 59.234 56.287 0.196 0.000 0.971 132 K CB -1.783 30.804 32.500 0.144 0.000 0.731 132 K HN 0.021 nan 8.250 nan 0.000 0.450 133 P HA -0.118 nan 4.420 nan 0.000 0.215 133 P C 1.150 178.465 177.300 0.026 0.000 1.157 133 P CA 1.587 64.729 63.100 0.071 0.000 0.863 133 P CB -0.224 31.526 31.700 0.085 0.000 0.787 134 c N -0.530 118.066 118.600 -0.007 0.000 2.425 134 c HA -0.049 4.521 4.570 0.000 0.000 0.277 134 c C 3.083 177.154 174.090 -0.030 0.000 1.280 134 c CA 0.434 56.726 56.329 -0.062 0.000 1.744 134 c CB -1.975 40.435 42.510 -0.167 0.000 1.989 134 c HN 0.182 nan 8.230 nan 0.000 0.491 135 L N 0.967 122.220 121.223 0.051 0.000 2.093 135 L HA -0.134 4.206 4.340 0.000 0.000 0.208 135 L C 2.398 179.304 176.870 0.059 0.000 1.085 135 L CA 1.256 56.152 54.840 0.093 0.000 0.755 135 L CB -0.603 41.587 42.059 0.217 0.000 0.904 135 L HN 0.430 nan 8.230 nan 0.000 0.435 136 N N -0.345 118.387 118.700 0.054 0.000 2.120 136 N HA -0.154 4.586 4.740 0.000 0.000 0.188 136 N C 1.865 177.366 175.510 -0.015 0.000 1.024 136 N CA 1.288 54.353 53.050 0.025 0.000 0.852 136 N CB -0.368 38.133 38.487 0.023 0.000 1.003 136 N HN 0.122 nan 8.380 nan 0.000 0.424 137 V N 2.109 122.009 119.914 -0.024 0.000 2.324 137 V HA -0.232 3.888 4.120 0.000 0.000 0.250 137 V C 2.275 178.341 176.094 -0.046 0.000 1.060 137 V CA 1.380 63.654 62.300 -0.044 0.000 1.042 137 V CB -0.439 31.353 31.823 -0.052 0.000 0.650 137 V HN 0.254 nan 8.190 nan 0.000 0.450 138 I N -0.713 119.835 120.570 -0.037 0.000 2.233 138 I HA -0.199 3.971 4.170 0.000 0.000 0.243 138 I C 2.609 178.715 176.117 -0.019 0.000 1.093 138 I CA 1.789 63.071 61.300 -0.032 0.000 1.380 138 I CB -0.802 37.177 38.000 -0.035 0.000 1.067 138 I HN 0.268 nan 8.210 nan 0.000 0.413 139 T N 0.804 115.358 114.554 0.001 0.000 2.652 139 T HA -0.198 4.152 4.350 0.000 0.000 0.267 139 T C 1.607 176.184 174.700 -0.204 0.000 1.039 139 T CA 1.930 64.017 62.100 -0.021 0.000 1.153 139 T CB -0.536 68.367 68.868 0.057 0.000 0.863 139 T HN 0.388 nan 8.240 nan 0.000 0.428 140 N N 0.062 118.670 118.700 -0.154 0.000 2.348 140 N HA -0.078 4.662 4.740 0.000 0.000 0.185 140 N C 1.959 177.386 175.510 -0.139 0.000 1.019 140 N CA 0.605 53.555 53.050 -0.167 0.000 0.880 140 N CB -0.114 38.308 38.487 -0.107 0.000 0.965 140 N HN 0.410 nan 8.380 nan 0.000 0.437 141 G N 1.254 109.993 108.800 -0.101 0.000 2.404 141 G HA2 -0.110 3.850 3.960 0.000 0.000 0.213 141 G HA3 -0.110 3.850 3.960 0.000 0.000 0.213 141 G C 1.428 176.288 174.900 -0.066 0.000 1.189 141 G CA 0.157 45.217 45.100 -0.067 0.000 0.796 141 G HN 0.166 nan 8.290 nan 0.000 0.532 142 I N 0.459 120.986 120.570 -0.071 0.000 2.361 142 I HA -0.182 3.988 4.170 0.000 0.000 0.251 142 I C 2.772 178.821 176.117 -0.114 0.000 1.133 142 I CA 1.020 62.292 61.300 -0.047 0.000 1.413 142 I CB -0.212 37.787 38.000 -0.003 0.000 1.073 142 I HN 0.160 nan 8.210 nan 0.000 0.424 143 Q N 1.444 121.078 119.800 -0.277 0.000 2.118 143 Q HA -0.104 4.236 4.340 0.000 0.000 0.211 143 Q C 0.984 176.906 176.000 -0.130 0.000 0.998 143 Q CA 1.918 57.525 55.803 -0.326 0.000 0.872 143 Q CB -0.295 28.246 28.738 -0.329 0.000 0.925 143 Q HN 0.618 nan 8.270 nan 0.000 0.414 144 G N 0.000 108.748 108.800 -0.086 0.000 5.446 144 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 144 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 144 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925