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 2uub_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.467 176.600 -0.222 0.000 0.988 11 K CA 0.000 56.025 56.287 -0.437 0.000 0.838 11 K CB 0.000 32.363 32.500 -0.228 0.000 1.064 12 R N 1.143 121.556 120.500 -0.145 0.000 2.073 12 R HA 0.062 4.402 4.340 -0.000 0.000 0.091 12 R C -0.971 175.359 176.300 0.049 0.000 0.842 12 R CA 0.391 56.497 56.100 0.011 0.000 2.683 12 R CB 0.298 30.667 30.300 0.114 0.000 1.313 12 R HN 0.808 nan 8.270 nan 0.000 0.513 13 Q N 0.453 120.297 119.800 0.072 0.000 3.050 13 Q HA -0.111 4.229 4.340 -0.000 0.000 0.074 13 Q C 0.289 176.351 176.000 0.103 0.000 1.613 13 Q CA 1.007 56.862 55.803 0.087 0.000 0.348 13 Q CB -1.234 27.525 28.738 0.036 0.000 0.599 13 Q HN 0.204 nan 8.270 nan 0.000 0.321 14 V N 0.232 120.217 119.914 0.118 0.000 3.090 14 V HA 0.271 4.391 4.120 -0.000 0.000 0.237 14 V C 1.503 177.632 176.094 0.057 0.000 1.209 14 V CA 1.961 64.311 62.300 0.084 0.000 1.209 14 V CB 0.103 31.976 31.823 0.083 0.000 0.971 14 V HN 1.175 nan 8.190 nan 0.000 0.477 15 A N 0.773 123.629 122.820 0.058 0.000 1.470 15 A HA -0.253 4.067 4.320 -0.000 0.000 0.224 15 A C 0.995 178.596 177.584 0.029 0.000 0.453 15 A CA 1.546 53.607 52.037 0.040 0.000 1.102 15 A CB -2.035 16.984 19.000 0.032 0.000 1.462 15 A HN 1.592 nan 8.150 nan 0.000 0.719 16 S N -0.742 114.973 115.700 0.025 0.000 2.557 16 S HA 0.814 5.284 4.470 -0.000 0.000 0.291 16 S C 0.044 174.654 174.600 0.016 0.000 1.116 16 S CA 0.790 58.999 58.200 0.016 0.000 0.992 16 S CB 1.642 64.849 63.200 0.011 0.000 1.028 16 S HN 2.393 nan 8.310 nan 0.000 0.484 17 G N 1.986 110.791 108.800 0.009 0.000 2.793 17 G HA2 0.678 4.638 3.960 -0.000 0.000 0.248 17 G HA3 0.678 4.638 3.960 -0.000 0.000 0.248 17 G C -1.624 173.274 174.900 -0.003 0.000 1.198 17 G CA -0.982 44.126 45.100 0.012 0.000 0.865 17 G HN 0.747 nan 8.290 nan 0.000 0.534 18 R N -0.764 119.743 120.500 0.012 0.000 2.740 18 R HA 0.721 5.061 4.340 -0.000 0.000 0.282 18 R C -0.803 175.492 176.300 -0.008 0.000 0.969 18 R CA -0.327 55.749 56.100 -0.040 0.000 0.918 18 R CB 2.253 32.536 30.300 -0.029 0.000 1.175 18 R HN 0.749 nan 8.270 nan 0.000 0.464 19 A N 2.844 125.602 122.820 -0.102 0.000 2.310 19 A HA 0.467 4.787 4.320 -0.000 0.000 0.304 19 A C -1.537 175.995 177.584 -0.085 0.000 1.231 19 A CA -0.475 51.550 52.037 -0.019 0.000 0.799 19 A CB 0.392 19.380 19.000 -0.020 0.000 1.162 19 A HN 0.663 nan 8.150 nan 0.000 0.486 20 Y N 2.388 122.702 120.300 0.023 0.000 2.341 20 Y HA 0.469 5.019 4.550 -0.000 0.000 0.340 20 Y C 0.286 176.215 175.900 0.049 0.000 0.997 20 Y CA -0.295 57.823 58.100 0.030 0.000 1.149 20 Y CB 1.258 39.734 38.460 0.027 0.000 1.171 20 Y HN 0.510 nan 8.280 nan 0.000 0.494 21 I N 3.856 124.522 120.570 0.160 0.000 2.321 21 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 21 I C -0.451 175.757 176.117 0.152 0.000 0.998 21 I CA -0.526 60.851 61.300 0.128 0.000 1.227 21 I CB 0.847 38.880 38.000 0.055 0.000 1.368 21 I HN 0.637 nan 8.210 nan 0.000 0.466 22 H N 6.299 125.408 119.070 0.065 0.000 2.643 22 H HA 0.582 5.138 4.556 -0.000 0.000 0.259 22 H C -0.329 175.015 175.328 0.027 0.000 1.298 22 H CA -0.492 55.583 56.048 0.044 0.000 1.301 22 H CB 0.605 30.386 29.762 0.032 0.000 1.422 22 H HN 0.710 nan 8.280 nan 0.000 0.521 23 A N 3.636 126.394 122.820 -0.102 0.000 2.320 23 A HA 0.510 4.830 4.320 -0.000 0.000 0.287 23 A C -0.029 177.457 177.584 -0.163 0.000 1.181 23 A CA 0.064 52.047 52.037 -0.090 0.000 0.831 23 A CB 0.178 19.119 19.000 -0.098 0.000 1.102 23 A HN 0.734 nan 8.150 nan 0.000 0.513 24 S N 1.531 117.196 115.700 -0.057 0.000 2.704 24 S HA 0.575 5.045 4.470 -0.000 0.000 0.296 24 S C -0.082 174.522 174.600 0.005 0.000 1.138 24 S CA -0.463 57.745 58.200 0.012 0.000 0.875 24 S CB 0.433 63.713 63.200 0.133 0.000 1.151 24 S HN 0.479 nan 8.310 nan 0.000 0.500 25 Y N 0.764 121.096 120.300 0.053 0.000 2.578 25 Y HA 0.304 4.854 4.550 -0.000 0.000 0.297 25 Y C 1.788 177.719 175.900 0.050 0.000 1.176 25 Y CA 0.241 58.371 58.100 0.050 0.000 1.315 25 Y CB -0.106 38.389 38.460 0.058 0.000 1.031 25 Y HN 0.563 nan 8.280 nan 0.000 0.524 26 N N -0.750 118.059 118.700 0.181 0.000 2.210 26 N HA 0.040 4.780 4.740 -0.000 0.000 0.203 26 N C -0.399 175.171 175.510 0.100 0.000 1.175 26 N CA 0.337 53.465 53.050 0.131 0.000 0.894 26 N CB 0.593 39.160 38.487 0.133 0.000 1.041 26 N HN 0.175 nan 8.380 nan 0.000 0.506 27 N N -0.853 117.908 118.700 0.102 0.000 3.545 27 N HA 0.146 4.886 4.740 -0.000 0.000 0.227 27 N C -1.918 173.660 175.510 0.113 0.000 1.380 27 N CA 0.003 53.114 53.050 0.101 0.000 0.892 27 N CB 1.073 39.630 38.487 0.117 0.000 1.441 27 N HN -0.251 nan 8.380 nan 0.000 0.497 28 T N 1.609 116.229 114.554 0.110 0.000 2.886 28 T HA 0.702 5.052 4.350 -0.000 0.000 0.292 28 T C -0.381 174.404 174.700 0.143 0.000 1.012 28 T CA -0.599 61.571 62.100 0.116 0.000 0.982 28 T CB 0.860 69.767 68.868 0.065 0.000 1.018 28 T HN 0.472 nan 8.240 nan 0.000 0.451 29 I N -0.249 120.426 120.570 0.176 0.000 2.607 29 I HA 0.828 4.998 4.170 -0.000 0.000 0.290 29 I C -1.525 174.701 176.117 0.181 0.000 1.129 29 I CA -1.210 60.198 61.300 0.179 0.000 1.042 29 I CB 1.828 39.919 38.000 0.152 0.000 1.242 29 I HN 0.304 nan 8.210 nan 0.000 0.421 30 V N 4.485 124.511 119.914 0.188 0.000 2.483 30 V HA 0.560 4.680 4.120 -0.000 0.000 0.295 30 V C 0.150 176.374 176.094 0.216 0.000 1.035 30 V CA -0.227 62.175 62.300 0.171 0.000 0.896 30 V CB 1.742 33.634 31.823 0.115 0.000 0.986 30 V HN 0.874 nan 8.190 nan 0.000 0.447 31 T N 5.861 120.535 114.554 0.201 0.000 2.840 31 T HA 0.622 4.972 4.350 -0.000 0.000 0.287 31 T C -0.397 174.417 174.700 0.190 0.000 0.991 31 T CA -0.175 62.042 62.100 0.194 0.000 0.964 31 T CB 0.944 69.860 68.868 0.081 0.000 0.954 31 T HN 0.392 nan 8.240 nan 0.000 0.438 32 I N 3.818 124.467 120.570 0.132 0.000 2.377 32 I HA 0.511 4.681 4.170 -0.000 0.000 0.293 32 I C 0.809 176.961 176.117 0.059 0.000 0.987 32 I CA -0.621 60.730 61.300 0.085 0.000 1.185 32 I CB 1.707 39.717 38.000 0.017 0.000 1.341 32 I HN 0.674 nan 8.210 nan 0.000 0.455 33 T N 0.533 115.140 114.554 0.089 0.000 2.864 33 T HA 0.477 4.827 4.350 -0.000 0.000 0.289 33 T C -0.599 174.130 174.700 0.048 0.000 1.082 33 T CA -0.982 61.156 62.100 0.064 0.000 1.009 33 T CB 1.900 70.837 68.868 0.114 0.000 1.234 33 T HN 0.548 nan 8.240 nan 0.000 0.526 34 D N -0.129 120.294 120.400 0.039 0.000 2.414 34 D HA 0.302 4.942 4.640 -0.000 0.000 0.251 34 D C -1.899 174.431 176.300 0.049 0.000 1.252 34 D CA -2.016 52.006 54.000 0.038 0.000 0.999 34 D CB -0.607 40.215 40.800 0.038 0.000 1.093 34 D HN 0.242 nan 8.370 nan 0.000 0.515 35 P HA -0.051 nan 4.420 nan 0.000 0.226 35 P C -0.115 177.212 177.300 0.045 0.000 1.146 35 P CA 1.020 64.142 63.100 0.036 0.000 0.773 35 P CB 0.120 31.836 31.700 0.026 0.000 0.772 36 D N -2.184 118.243 120.400 0.046 0.000 2.363 36 D HA 0.206 4.846 4.640 -0.000 0.000 0.214 36 D C 1.396 177.729 176.300 0.055 0.000 1.093 36 D CA 0.358 54.384 54.000 0.044 0.000 0.837 36 D CB -0.298 40.519 40.800 0.029 0.000 0.948 36 D HN 0.030 nan 8.370 nan 0.000 0.507 37 G N 1.222 110.075 108.800 0.087 0.000 2.147 37 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 37 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 37 G C -0.105 174.806 174.900 0.018 0.000 1.005 37 G CA -0.414 44.747 45.100 0.102 0.000 0.713 37 G HN 0.319 nan 8.290 nan 0.000 0.515 38 N N 2.253 120.965 118.700 0.020 0.000 2.419 38 N HA 0.490 5.230 4.740 -0.000 0.000 0.264 38 N C -2.167 173.342 175.510 -0.003 0.000 1.031 38 N CA -1.302 51.746 53.050 -0.004 0.000 0.951 38 N CB 1.566 40.057 38.487 0.007 0.000 1.101 38 N HN 0.129 nan 8.380 nan 0.000 0.488 39 P HA -0.040 nan 4.420 nan 0.000 0.262 39 P C 0.037 177.329 177.300 -0.013 0.000 1.182 39 P CA 0.380 63.473 63.100 -0.011 0.000 0.761 39 P CB 1.020 32.699 31.700 -0.034 0.000 0.795 40 I N 1.691 122.225 120.570 -0.061 0.000 3.039 40 I HA 0.041 4.211 4.170 -0.000 0.000 0.270 40 I C 1.159 177.138 176.117 -0.230 0.000 1.150 40 I CA 1.060 62.226 61.300 -0.223 0.000 1.448 40 I CB 0.243 38.004 38.000 -0.398 0.000 1.197 40 I HN 0.454 nan 8.210 nan 0.000 0.450 41 T N -1.950 112.545 114.554 -0.098 0.000 2.739 41 T HA 0.414 4.764 4.350 -0.000 0.000 0.303 41 T C -1.810 173.003 174.700 0.187 0.000 1.389 41 T CA -0.795 61.304 62.100 -0.002 0.000 1.001 41 T CB 2.258 71.044 68.868 -0.136 0.000 1.436 41 T HN 0.329 nan 8.240 nan 0.000 0.500 42 W N -0.657 120.609 121.300 -0.057 0.000 2.989 42 W HA 0.784 5.444 4.660 0.000 0.000 0.344 42 W C -1.715 174.789 176.519 -0.026 0.000 1.233 42 W CA -0.835 56.489 57.345 -0.036 0.000 1.187 42 W CB 0.670 30.108 29.460 -0.037 0.000 1.443 42 W HN 1.067 nan 8.180 nan 0.000 0.573 43 S N 0.585 116.367 115.700 0.136 0.000 2.672 43 S HA 0.811 5.281 4.470 -0.000 0.000 0.271 43 S C -1.079 173.629 174.600 0.179 0.000 1.171 43 S CA 0.259 58.392 58.200 -0.112 0.000 0.817 43 S CB 1.207 64.332 63.200 -0.125 0.000 1.150 43 S HN 1.492 nan 8.310 nan 0.000 0.478 44 S N -0.568 115.178 115.700 0.077 0.000 2.645 44 S HA 0.477 4.947 4.470 -0.000 0.000 0.268 44 S C 0.911 175.566 174.600 0.092 0.000 1.110 44 S CA -0.035 58.255 58.200 0.149 0.000 0.823 44 S CB 0.308 63.670 63.200 0.271 0.000 1.091 44 S HN 1.514 nan 8.310 nan 0.000 0.466 45 G N 0.255 109.126 108.800 0.119 0.000 2.499 45 G HA2 0.128 4.088 3.960 -0.000 0.000 0.221 45 G HA3 0.128 4.088 3.960 -0.000 0.000 0.221 45 G C 1.113 176.105 174.900 0.153 0.000 1.109 45 G CA 1.090 46.283 45.100 0.155 0.000 0.749 45 G HN 1.369 nan 8.290 nan 0.000 0.568 46 G N -0.099 108.773 108.800 0.119 0.000 2.492 46 G HA2 0.028 3.988 3.960 -0.000 0.000 0.214 46 G HA3 0.028 3.988 3.960 -0.000 0.000 0.214 46 G C 1.639 176.557 174.900 0.029 0.000 1.147 46 G CA 0.793 45.950 45.100 0.095 0.000 0.809 46 G HN 0.267 nan 8.290 nan 0.000 0.533 47 V N 1.762 121.670 119.914 -0.010 0.000 2.469 47 V HA -0.067 4.053 4.120 -0.000 0.000 0.251 47 V C 1.460 177.481 176.094 -0.121 0.000 1.064 47 V CA 0.748 62.970 62.300 -0.131 0.000 1.066 47 V CB -0.461 31.184 31.823 -0.296 0.000 0.667 47 V HN 0.183 nan 8.190 nan 0.000 0.461 48 I N -0.221 120.291 120.570 -0.095 0.000 3.078 48 I HA 0.333 4.503 4.170 -0.000 0.000 0.318 48 I C 2.064 178.088 176.117 -0.156 0.000 1.016 48 I CA 0.418 61.632 61.300 -0.143 0.000 1.130 48 I CB -0.228 37.668 38.000 -0.174 0.000 1.397 48 I HN 0.174 nan 8.210 nan 0.000 0.570 49 G N 2.173 110.819 108.800 -0.256 0.000 2.547 49 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 49 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 49 G C 0.584 175.399 174.900 -0.142 0.000 1.140 49 G CA 0.601 45.556 45.100 -0.240 0.000 0.760 49 G HN 0.583 nan 8.290 nan 0.000 0.583 50 Y N 0.288 120.597 120.300 0.016 0.000 2.903 50 Y HA 0.073 4.623 4.550 -0.000 0.000 0.338 50 Y C 1.692 177.610 175.900 0.029 0.000 1.265 50 Y CA 0.427 58.544 58.100 0.028 0.000 1.532 50 Y CB 0.611 39.091 38.460 0.034 0.000 1.293 50 Y HN 0.041 nan 8.280 nan 0.000 0.609 51 K N 1.527 122.062 120.400 0.225 0.000 2.493 51 K HA 0.145 4.465 4.320 -0.000 0.000 0.201 51 K C 1.374 178.036 176.600 0.103 0.000 1.355 51 K CA 0.403 56.768 56.287 0.131 0.000 0.953 51 K CB 0.610 33.166 32.500 0.094 0.000 1.316 51 K HN 0.831 nan 8.250 nan 0.000 0.522 52 G N 1.079 109.935 108.800 0.094 0.000 3.311 52 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.169 52 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.169 52 G C 1.067 175.990 174.900 0.040 0.000 1.852 52 G CA 0.484 45.619 45.100 0.058 0.000 1.010 52 G HN 0.218 nan 8.290 nan 0.000 0.530 53 S N -0.356 115.354 115.700 0.016 0.000 2.527 53 S HA 0.025 4.495 4.470 -0.000 0.000 0.222 53 S C 1.977 176.549 174.600 -0.046 0.000 0.985 53 S CA 0.368 58.570 58.200 0.003 0.000 0.921 53 S CB -0.086 63.117 63.200 0.005 0.000 0.772 53 S HN 0.448 nan 8.310 nan 0.000 0.529 54 R N 1.699 122.135 120.500 -0.106 0.000 2.193 54 R HA 0.047 4.387 4.340 -0.000 0.000 0.229 54 R C 1.900 178.014 176.300 -0.310 0.000 1.110 54 R CA 1.068 56.975 56.100 -0.321 0.000 0.988 54 R CB -0.295 29.643 30.300 -0.604 0.000 0.871 54 R HN 0.512 nan 8.270 nan 0.000 0.458 55 K N -0.162 120.194 120.400 -0.072 0.000 2.211 55 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 55 K C 1.974 178.583 176.600 0.015 0.000 1.050 55 K CA 1.204 57.513 56.287 0.035 0.000 0.945 55 K CB -0.010 32.547 32.500 0.096 0.000 0.732 55 K HN 0.261 nan 8.250 nan 0.000 0.451 56 G N 1.162 109.958 108.800 -0.005 0.000 2.712 56 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.212 56 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.212 56 G C 0.350 175.236 174.900 -0.023 0.000 1.142 56 G CA -0.044 45.059 45.100 0.004 0.000 0.789 56 G HN 0.144 nan 8.290 nan 0.000 0.535 57 T N 3.020 117.540 114.554 -0.058 0.000 2.916 57 T HA 0.184 4.534 4.350 -0.000 0.000 0.303 57 T C -0.913 173.790 174.700 0.004 0.000 1.025 57 T CA -0.794 61.279 62.100 -0.044 0.000 1.142 57 T CB 1.934 70.744 68.868 -0.097 0.000 0.947 57 T HN 0.019 nan 8.240 nan 0.000 0.544 58 P HA -0.226 nan 4.420 nan 0.000 0.217 58 P C 1.164 178.524 177.300 0.100 0.000 1.148 58 P CA 1.252 64.378 63.100 0.043 0.000 0.828 58 P CB 0.023 31.746 31.700 0.039 0.000 0.783 59 Y N 1.726 122.029 120.300 0.004 0.000 2.114 59 Y HA -0.139 4.411 4.550 -0.000 0.000 0.284 59 Y C 2.709 178.670 175.900 0.101 0.000 1.143 59 Y CA 1.486 59.614 58.100 0.048 0.000 1.135 59 Y CB -1.370 37.125 38.460 0.058 0.000 0.980 59 Y HN -0.045 nan 8.280 nan 0.000 0.499 60 A N 0.701 123.549 122.820 0.046 0.000 1.927 60 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 60 A C 2.498 180.076 177.584 -0.011 0.000 1.185 60 A CA 2.696 54.779 52.037 0.077 0.000 0.639 60 A CB -1.660 17.403 19.000 0.105 0.000 0.820 60 A HN 0.669 nan 8.150 nan 0.000 0.451 61 A N -0.974 121.845 122.820 -0.002 0.000 1.865 61 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 61 A C 2.216 179.781 177.584 -0.033 0.000 1.191 61 A CA 2.091 54.128 52.037 -0.000 0.000 0.623 61 A CB -0.754 18.251 19.000 0.008 0.000 0.826 61 A HN 0.706 nan 8.150 nan 0.000 0.444 62 Q N -0.312 119.453 119.800 -0.058 0.000 2.014 62 Q HA -0.211 4.129 4.340 -0.000 0.000 0.207 62 Q C 2.053 177.979 176.000 -0.124 0.000 0.993 62 Q CA 2.112 57.871 55.803 -0.073 0.000 0.850 62 Q CB -0.330 28.375 28.738 -0.054 0.000 0.916 62 Q HN 0.688 nan 8.270 nan 0.000 0.417 63 L N 0.073 121.150 121.223 -0.242 0.000 2.012 63 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 63 L C 2.662 179.462 176.870 -0.117 0.000 1.073 63 L CA 1.112 55.822 54.840 -0.217 0.000 0.748 63 L CB -0.843 41.029 42.059 -0.312 0.000 0.891 63 L HN 0.357 nan 8.230 nan 0.000 0.431 64 A N 0.199 122.973 122.820 -0.076 0.000 1.883 64 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 64 A C 2.573 180.143 177.584 -0.024 0.000 1.186 64 A CA 1.919 53.935 52.037 -0.034 0.000 0.624 64 A CB -0.773 18.238 19.000 0.018 0.000 0.822 64 A HN 0.413 nan 8.150 nan 0.000 0.444 65 A N -0.215 122.595 122.820 -0.017 0.000 1.865 65 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 65 A C 2.214 179.787 177.584 -0.019 0.000 1.191 65 A CA 1.622 53.656 52.037 -0.005 0.000 0.623 65 A CB -0.705 18.293 19.000 -0.003 0.000 0.826 65 A HN 0.483 nan 8.150 nan 0.000 0.444 66 L N -0.425 120.776 121.223 -0.035 0.000 2.017 66 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 66 L C 2.604 179.449 176.870 -0.041 0.000 1.073 66 L CA 1.864 56.683 54.840 -0.035 0.000 0.745 66 L CB -0.744 41.290 42.059 -0.042 0.000 0.894 66 L HN 0.572 nan 8.230 nan 0.000 0.432 67 D N 0.530 120.894 120.400 -0.060 0.000 2.106 67 D HA -0.247 4.393 4.640 -0.000 0.000 0.191 67 D C 2.077 178.337 176.300 -0.066 0.000 0.997 67 D CA 1.802 55.758 54.000 -0.073 0.000 0.834 67 D CB 0.256 40.993 40.800 -0.104 0.000 0.956 67 D HN 0.283 nan 8.370 nan 0.000 0.448 68 A N 1.137 123.923 122.820 -0.057 0.000 1.948 68 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 68 A C 2.496 180.063 177.584 -0.028 0.000 1.177 68 A CA 2.819 54.832 52.037 -0.041 0.000 0.636 68 A CB -0.933 18.070 19.000 0.005 0.000 0.815 68 A HN 0.424 nan 8.150 nan 0.000 0.449 69 A N -0.293 122.516 122.820 -0.019 0.000 1.858 69 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 69 A C 2.122 179.702 177.584 -0.007 0.000 1.190 69 A CA 1.866 53.897 52.037 -0.010 0.000 0.617 69 A CB -0.525 18.471 19.000 -0.007 0.000 0.827 69 A HN 0.543 nan 8.150 nan 0.000 0.443 70 K N -0.095 120.298 120.400 -0.011 0.000 1.987 70 K HA -0.199 4.121 4.320 -0.000 0.000 0.216 70 K C 2.040 178.648 176.600 0.013 0.000 1.051 70 K CA 1.915 58.201 56.287 -0.001 0.000 0.942 70 K CB -0.308 32.184 32.500 -0.013 0.000 0.722 70 K HN 0.412 nan 8.250 nan 0.000 0.444 71 K N 0.245 120.642 120.400 -0.005 0.000 2.228 71 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 71 K C 2.098 178.721 176.600 0.038 0.000 1.045 71 K CA 1.380 57.676 56.287 0.014 0.000 0.931 71 K CB -0.155 32.317 32.500 -0.047 0.000 0.727 71 K HN 0.218 nan 8.250 nan 0.000 0.458 72 A N 1.124 123.940 122.820 -0.006 0.000 1.878 72 A HA -0.025 4.295 4.320 -0.000 0.000 0.213 72 A C 2.064 179.690 177.584 0.070 0.000 1.192 72 A CA 0.746 52.766 52.037 -0.028 0.000 0.619 72 A CB -0.278 18.697 19.000 -0.042 0.000 0.837 72 A HN 0.121 nan 8.150 nan 0.000 0.446 73 M N -0.040 119.595 119.600 0.058 0.000 2.346 73 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 73 M C 2.321 178.681 176.300 0.101 0.000 1.064 73 M CA 1.097 56.437 55.300 0.066 0.000 1.083 73 M CB -0.452 32.171 32.600 0.038 0.000 1.399 73 M HN 0.506 nan 8.290 nan 0.000 0.435 74 A N -0.513 122.390 122.820 0.139 0.000 2.019 74 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 74 A C 1.353 179.041 177.584 0.174 0.000 1.164 74 A CA 1.336 53.458 52.037 0.142 0.000 0.644 74 A CB -0.743 18.356 19.000 0.166 0.000 0.805 74 A HN 0.509 nan 8.150 nan 0.000 0.449 75 Y N -0.711 119.591 120.300 0.003 0.000 2.470 75 Y HA 0.355 4.905 4.550 -0.000 0.000 0.284 75 Y C 1.841 177.746 175.900 0.008 0.000 1.188 75 Y CA -0.050 58.055 58.100 0.007 0.000 1.269 75 Y CB -0.242 38.226 38.460 0.013 0.000 1.094 75 Y HN 0.440 nan 8.280 nan 0.000 0.518 76 G N -0.197 108.687 108.800 0.140 0.000 2.195 76 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.246 76 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.246 76 G C 0.468 175.412 174.900 0.073 0.000 0.984 76 G CA 0.059 45.208 45.100 0.082 0.000 0.633 76 G HN 0.229 nan 8.290 nan 0.000 0.525 77 M N 1.331 120.984 119.600 0.088 0.000 2.286 77 M HA 0.332 4.812 4.480 -0.000 0.000 0.365 77 M C 1.231 177.552 176.300 0.035 0.000 1.443 77 M CA 1.388 56.720 55.300 0.052 0.000 0.951 77 M CB 0.434 33.056 32.600 0.036 0.000 1.961 77 M HN 0.385 nan 8.290 nan 0.000 0.468 78 Q N 1.631 121.446 119.800 0.025 0.000 2.342 78 Q HA 0.254 4.594 4.340 -0.000 0.000 0.261 78 Q C -0.365 175.642 176.000 0.010 0.000 0.841 78 Q CA 0.334 56.148 55.803 0.018 0.000 0.969 78 Q CB 0.776 29.524 28.738 0.017 0.000 1.136 78 Q HN 0.865 nan 8.270 nan 0.000 0.528 79 S N -0.251 115.454 115.700 0.008 0.000 2.588 79 S HA 0.807 5.277 4.470 -0.000 0.000 0.275 79 S C -0.698 173.900 174.600 -0.003 0.000 1.130 79 S CA -0.615 57.585 58.200 0.001 0.000 0.855 79 S CB 2.135 65.335 63.200 0.000 0.000 1.116 79 S HN 0.204 nan 8.310 nan 0.000 0.472 80 V N -1.596 118.311 119.914 -0.013 0.000 3.216 80 V HA 0.736 4.856 4.120 -0.000 0.000 0.302 80 V C -2.033 174.038 176.094 -0.040 0.000 1.286 80 V CA -0.923 61.363 62.300 -0.024 0.000 1.048 80 V CB 1.902 33.710 31.823 -0.025 0.000 1.081 80 V HN 0.872 nan 8.190 nan 0.000 0.442 81 D N 1.279 121.641 120.400 -0.063 0.000 2.192 81 D HA 0.690 5.330 4.640 -0.000 0.000 0.246 81 D C -0.494 175.724 176.300 -0.136 0.000 1.042 81 D CA -0.045 53.903 54.000 -0.086 0.000 0.847 81 D CB 2.089 42.836 40.800 -0.090 0.000 1.186 81 D HN 0.640 nan 8.370 nan 0.000 0.461 82 V N 2.832 122.672 119.914 -0.123 0.000 2.472 82 V HA 0.462 4.582 4.120 -0.000 0.000 0.290 82 V C 0.020 176.004 176.094 -0.185 0.000 1.037 82 V CA -0.732 61.480 62.300 -0.146 0.000 0.908 82 V CB 1.445 33.220 31.823 -0.081 0.000 0.985 82 V HN 0.321 nan 8.190 nan 0.000 0.454 83 I N 4.657 125.070 120.570 -0.262 0.000 2.439 83 I HA 0.398 4.568 4.170 -0.000 0.000 0.283 83 I C -0.206 175.863 176.117 -0.079 0.000 1.023 83 I CA -0.144 61.019 61.300 -0.228 0.000 1.100 83 I CB 1.828 39.544 38.000 -0.474 0.000 1.238 83 I HN 0.305 nan 8.210 nan 0.000 0.445 84 V N 6.812 126.705 119.914 -0.035 0.000 2.481 84 V HA 0.578 4.698 4.120 -0.000 0.000 0.286 84 V C 0.229 176.328 176.094 0.008 0.000 1.042 84 V CA -0.665 61.632 62.300 -0.004 0.000 0.928 84 V CB 1.373 33.185 31.823 -0.019 0.000 0.986 84 V HN 0.593 nan 8.190 nan 0.000 0.462 85 R N 2.753 123.255 120.500 0.003 0.000 2.514 85 R HA 0.662 5.002 4.340 -0.000 0.000 0.296 85 R C 0.012 176.230 176.300 -0.135 0.000 1.012 85 R CA -0.124 55.956 56.100 -0.034 0.000 0.897 85 R CB 2.066 32.374 30.300 0.015 0.000 1.184 85 R HN 1.156 nan 8.270 nan 0.000 0.440 86 G N 0.445 109.176 108.800 -0.116 0.000 2.541 86 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 86 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 86 G C -0.069 174.778 174.900 -0.089 0.000 1.286 86 G CA -0.260 44.757 45.100 -0.138 0.000 0.894 86 G HN 0.550 nan 8.290 nan 0.000 0.575 87 T N -1.882 112.624 114.554 -0.080 0.000 3.393 87 T HA 0.629 4.979 4.350 -0.000 0.000 0.298 87 T C 1.093 175.591 174.700 -0.338 0.000 1.004 87 T CA 1.039 63.077 62.100 -0.102 0.000 0.956 87 T CB 0.482 69.366 68.868 0.026 0.000 1.182 87 T HN 1.937 nan 8.240 nan 0.000 0.497 88 G N 1.099 109.665 108.800 -0.389 0.000 2.606 88 G HA2 0.556 4.516 3.960 -0.000 0.000 0.252 88 G HA3 0.556 4.516 3.960 -0.000 0.000 0.252 88 G C 0.447 175.106 174.900 -0.401 0.000 1.206 88 G CA -0.331 44.398 45.100 -0.617 0.000 0.861 88 G HN 0.735 nan 8.290 nan 0.000 0.561 89 A N -0.721 121.879 122.820 -0.367 0.000 2.346 89 A HA 0.545 4.865 4.320 -0.000 0.000 0.255 89 A C 1.821 179.341 177.584 -0.108 0.000 1.113 89 A CA 0.938 52.867 52.037 -0.180 0.000 0.798 89 A CB -0.602 18.329 19.000 -0.115 0.000 1.073 89 A HN 2.564 nan 8.150 nan 0.000 0.502 90 G N -0.721 108.046 108.800 -0.056 0.000 2.269 90 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.277 90 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.277 90 G C 1.150 176.031 174.900 -0.031 0.000 1.008 90 G CA 1.042 46.127 45.100 -0.025 0.000 0.774 90 G HN 0.904 nan 8.290 nan 0.000 0.511 91 R N 0.211 120.679 120.500 -0.053 0.000 2.080 91 R HA 0.040 4.380 4.340 -0.000 0.000 0.222 91 R C 2.093 178.377 176.300 -0.027 0.000 1.107 91 R CA 1.741 57.812 56.100 -0.047 0.000 0.980 91 R CB -0.188 30.068 30.300 -0.074 0.000 0.879 91 R HN 0.373 nan 8.270 nan 0.000 0.439 92 E N 0.497 120.682 120.200 -0.026 0.000 2.208 92 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 92 E C 1.855 178.452 176.600 -0.004 0.000 0.988 92 E CA 0.757 57.148 56.400 -0.014 0.000 0.828 92 E CB 0.079 29.770 29.700 -0.014 0.000 0.763 92 E HN 0.186 nan 8.360 nan 0.000 0.478 93 Q N -0.537 119.263 119.800 -0.001 0.000 2.172 93 Q HA 0.010 4.350 4.340 -0.000 0.000 0.200 93 Q C 1.939 177.945 176.000 0.010 0.000 0.964 93 Q CA 1.248 57.059 55.803 0.013 0.000 0.855 93 Q CB -0.165 28.587 28.738 0.025 0.000 0.918 93 Q HN 0.339 nan 8.270 nan 0.000 0.444 94 A N 0.888 123.711 122.820 0.004 0.000 1.898 94 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 94 A C 1.994 179.581 177.584 0.004 0.000 1.181 94 A CA 0.963 53.004 52.037 0.006 0.000 0.620 94 A CB -0.441 18.567 19.000 0.014 0.000 0.819 94 A HN 0.278 nan 8.150 nan 0.000 0.442 95 I N -0.384 120.186 120.570 -0.000 0.000 2.069 95 I HA -0.265 3.905 4.170 -0.000 0.000 0.237 95 I C 2.552 178.668 176.117 -0.001 0.000 1.053 95 I CA 1.960 63.257 61.300 -0.004 0.000 1.311 95 I CB -1.514 36.481 38.000 -0.008 0.000 1.030 95 I HN 0.282 nan 8.210 nan 0.000 0.398 96 R N 0.678 121.179 120.500 0.002 0.000 2.113 96 R HA -0.202 4.138 4.340 -0.000 0.000 0.244 96 R C 2.444 178.749 176.300 0.008 0.000 1.142 96 R CA 2.115 58.218 56.100 0.006 0.000 0.953 96 R CB -0.677 29.630 30.300 0.012 0.000 0.860 96 R HN 0.513 nan 8.270 nan 0.000 0.438 97 A N 0.492 123.317 122.820 0.009 0.000 1.883 97 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 97 A C 2.154 179.739 177.584 0.002 0.000 1.186 97 A CA 1.593 53.633 52.037 0.006 0.000 0.624 97 A CB -0.725 18.275 19.000 -0.001 0.000 0.822 97 A HN 0.285 nan 8.150 nan 0.000 0.444 98 L N -0.768 120.455 121.223 0.000 0.000 2.083 98 L HA -0.258 4.082 4.340 -0.000 0.000 0.209 98 L C 2.892 179.761 176.870 -0.002 0.000 1.083 98 L CA 1.487 56.326 54.840 -0.002 0.000 0.752 98 L CB -0.768 41.289 42.059 -0.004 0.000 0.899 98 L HN 0.522 nan 8.230 nan 0.000 0.433 99 Q N 0.128 119.927 119.800 -0.001 0.000 2.084 99 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 99 Q C 1.886 177.888 176.000 0.002 0.000 0.978 99 Q CA 1.663 57.465 55.803 -0.001 0.000 0.844 99 Q CB -0.175 28.563 28.738 -0.000 0.000 0.898 99 Q HN 0.541 nan 8.270 nan 0.000 0.426 100 A N 1.022 123.844 122.820 0.005 0.000 2.462 100 A HA 0.078 4.398 4.320 -0.000 0.000 0.261 100 A C 1.389 178.977 177.584 0.006 0.000 1.323 100 A CA 0.143 52.184 52.037 0.007 0.000 0.913 100 A CB 0.008 19.015 19.000 0.011 0.000 1.028 100 A HN 0.269 nan 8.150 nan 0.000 0.511 101 S N -1.907 113.795 115.700 0.003 0.000 2.614 101 S HA 0.409 4.879 4.470 -0.000 0.000 0.230 101 S C 1.438 176.040 174.600 0.003 0.000 0.952 101 S CA 0.849 59.050 58.200 0.002 0.000 0.949 101 S CB -0.376 62.823 63.200 -0.001 0.000 0.786 101 S HN 1.713 nan 8.310 nan 0.000 0.478 102 G N 1.307 110.110 108.800 0.004 0.000 2.458 102 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.237 102 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.237 102 G C 0.089 174.992 174.900 0.005 0.000 1.113 102 G CA 0.295 45.398 45.100 0.005 0.000 0.655 102 G HN 0.559 nan 8.290 nan 0.000 0.513 103 L N 1.247 122.473 121.223 0.004 0.000 2.461 103 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 103 L C 1.047 177.917 176.870 0.001 0.000 1.197 103 L CA -0.049 54.792 54.840 0.003 0.000 0.836 103 L CB 0.948 43.007 42.059 0.001 0.000 1.105 103 L HN 0.446 nan 8.230 nan 0.000 0.477 104 Q N 2.157 121.957 119.800 -0.000 0.000 2.331 104 Q HA 0.242 4.582 4.340 -0.000 0.000 0.257 104 Q C -1.145 174.850 176.000 -0.007 0.000 0.957 104 Q CA -0.652 55.150 55.803 -0.002 0.000 0.923 104 Q CB 1.490 30.228 28.738 -0.001 0.000 1.212 104 Q HN 0.432 nan 8.270 nan 0.000 0.443 105 V N 6.649 126.557 119.914 -0.009 0.000 2.352 105 V HA -0.001 4.119 4.120 -0.000 0.000 0.253 105 V C 1.131 177.215 176.094 -0.017 0.000 1.083 105 V CA -0.092 62.198 62.300 -0.016 0.000 0.993 105 V CB 0.501 32.315 31.823 -0.015 0.000 1.111 105 V HN 0.745 nan 8.190 nan 0.000 0.490 106 K N 2.786 123.174 120.400 -0.020 0.000 2.097 106 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 106 K C 0.870 177.457 176.600 -0.022 0.000 1.049 106 K CA 1.217 57.492 56.287 -0.019 0.000 0.933 106 K CB 0.027 32.514 32.500 -0.021 0.000 0.717 106 K HN 0.867 nan 8.250 nan 0.000 0.442 107 S N -1.209 114.473 115.700 -0.031 0.000 2.597 107 S HA 0.500 4.970 4.470 -0.000 0.000 0.274 107 S C -1.017 173.557 174.600 -0.043 0.000 1.132 107 S CA -1.163 57.018 58.200 -0.032 0.000 0.835 107 S CB 0.728 63.909 63.200 -0.031 0.000 1.092 107 S HN -0.093 nan 8.310 nan 0.000 0.457 108 I N 0.905 121.452 120.570 -0.038 0.000 2.648 108 I HA 0.866 5.036 4.170 -0.000 0.000 0.304 108 I C -0.669 175.422 176.117 -0.043 0.000 1.009 108 I CA -0.792 60.482 61.300 -0.043 0.000 1.114 108 I CB 1.908 39.890 38.000 -0.030 0.000 1.293 108 I HN 0.677 nan 8.210 nan 0.000 0.449 109 V N 3.711 123.596 119.914 -0.049 0.000 2.775 109 V HA 0.208 4.328 4.120 -0.000 0.000 0.295 109 V C -1.343 174.731 176.094 -0.034 0.000 1.226 109 V CA -0.811 61.464 62.300 -0.040 0.000 0.934 109 V CB 2.095 33.888 31.823 -0.049 0.000 1.056 109 V HN 0.753 nan 8.190 nan 0.000 0.436 110 D N 3.301 123.690 120.400 -0.019 0.000 2.277 110 D HA 0.278 4.918 4.640 -0.000 0.000 0.249 110 D C -0.620 175.680 176.300 -0.000 0.000 1.134 110 D CA 0.092 54.086 54.000 -0.011 0.000 0.863 110 D CB 1.892 42.688 40.800 -0.007 0.000 1.143 110 D HN 0.710 nan 8.370 nan 0.000 0.458 111 D N 2.529 122.935 120.400 0.010 0.000 2.895 111 D HA 0.085 4.725 4.640 -0.000 0.000 0.350 111 D C -0.696 175.620 176.300 0.027 0.000 1.389 111 D CA -0.320 53.695 54.000 0.024 0.000 0.812 111 D CB 0.331 41.156 40.800 0.041 0.000 1.164 111 D HN 0.085 nan 8.370 nan 0.000 0.455 112 T N 3.087 117.648 114.554 0.012 0.000 2.867 112 T HA 0.186 4.536 4.350 -0.000 0.000 0.297 112 T C -2.096 172.607 174.700 0.004 0.000 0.989 112 T CA -0.692 61.409 62.100 0.002 0.000 1.159 112 T CB 0.978 69.841 68.868 -0.008 0.000 0.928 112 T HN 0.251 nan 8.240 nan 0.000 0.538 113 P HA 0.341 nan 4.420 nan 0.000 0.271 113 P C -0.988 176.305 177.300 -0.012 0.000 1.216 113 P CA -0.342 62.751 63.100 -0.012 0.000 0.776 113 P CB 0.925 32.613 31.700 -0.020 0.000 0.881 114 V N 4.494 124.404 119.914 -0.006 0.000 2.752 114 V HA 0.429 4.549 4.120 -0.000 0.000 0.302 114 V C -2.570 173.533 176.094 0.016 0.000 1.133 114 V CA -1.703 60.607 62.300 0.016 0.000 0.919 114 V CB 2.023 33.878 31.823 0.053 0.000 1.026 114 V HN 0.575 nan 8.190 nan 0.000 0.429 115 P HA 0.460 nan 4.420 nan 0.000 0.276 115 P C -0.697 176.697 177.300 0.157 0.000 1.244 115 P CA -0.156 62.942 63.100 -0.003 0.000 0.801 115 P CB 0.742 32.436 31.700 -0.010 0.000 1.006 116 H N 0.757 119.823 119.070 -0.006 0.000 2.704 116 H HA 0.242 4.798 4.556 -0.000 0.000 0.315 116 H C -0.057 175.270 175.328 -0.003 0.000 1.117 116 H CA -0.559 55.486 56.048 -0.003 0.000 1.129 116 H CB -1.257 28.503 29.762 -0.003 0.000 1.439 116 H HN 0.437 nan 8.280 nan 0.000 0.528 117 N N -0.191 118.574 118.700 0.109 0.000 3.585 117 N HA -0.123 4.617 4.740 -0.000 0.000 0.280 117 N C 0.528 176.060 175.510 0.037 0.000 1.982 117 N CA 0.829 53.912 53.050 0.055 0.000 2.260 117 N CB -0.482 38.033 38.487 0.046 0.000 0.635 117 N HN 0.649 nan 8.380 nan 0.000 0.546 118 G N 0.463 109.274 108.800 0.017 0.000 2.803 118 G HA2 0.194 4.154 3.960 -0.000 0.000 0.212 118 G HA3 0.194 4.154 3.960 -0.000 0.000 0.212 118 G C -0.127 174.774 174.900 0.001 0.000 1.407 118 G CA 0.373 45.477 45.100 0.007 0.000 0.624 118 G HN 0.631 nan 8.290 nan 0.000 1.024 119 C N 1.542 120.838 119.300 -0.005 0.000 2.355 119 C HA 0.721 5.181 4.460 -0.000 0.000 0.332 119 C C 0.645 175.636 174.990 0.001 0.000 1.255 119 C CA -0.911 58.103 59.018 -0.005 0.000 1.792 119 C CB 0.957 28.688 27.740 -0.015 0.000 2.300 119 C HN 0.534 nan 8.230 nan 0.000 0.515 120 R N 2.698 123.203 120.500 0.008 0.000 2.458 120 R HA 0.203 4.543 4.340 -0.000 0.000 0.303 120 R C -2.153 174.162 176.300 0.025 0.000 1.013 120 R CA -0.385 55.726 56.100 0.019 0.000 1.026 120 R CB 0.043 30.354 30.300 0.019 0.000 0.948 120 R HN 0.514 nan 8.270 nan 0.000 0.417 121 P HA 0.014 nan 4.420 nan 0.000 0.271 121 P C -0.776 176.592 177.300 0.115 0.000 1.233 121 P CA -0.203 62.938 63.100 0.069 0.000 0.789 121 P CB 0.545 32.313 31.700 0.114 0.000 0.951 122 K N 1.368 121.881 120.400 0.189 0.000 2.336 122 K HA -0.022 4.298 4.320 -0.000 0.000 0.262 122 K C 1.444 178.139 176.600 0.158 0.000 0.992 122 K CA -0.213 56.186 56.287 0.186 0.000 0.927 122 K CB 0.343 33.007 32.500 0.273 0.000 0.956 122 K HN 0.385 nan 8.250 nan 0.000 0.495 123 K N 2.423 122.867 120.400 0.074 0.000 2.097 123 K HA -0.279 4.041 4.320 -0.000 0.000 0.214 123 K C 1.683 178.271 176.600 -0.019 0.000 1.052 123 K CA 1.815 58.116 56.287 0.023 0.000 0.932 123 K CB -0.047 32.452 32.500 -0.001 0.000 0.716 123 K HN 0.449 nan 8.250 nan 0.000 0.455 124 K N -0.277 120.073 120.400 -0.083 0.000 2.442 124 K HA -0.136 4.184 4.320 -0.000 0.000 0.199 124 K C 0.671 176.964 176.600 -0.512 0.000 1.044 124 K CA 1.043 57.138 56.287 -0.320 0.000 0.941 124 K CB 0.014 32.229 32.500 -0.475 0.000 0.759 124 K HN 0.124 nan 8.250 nan 0.000 0.472 125 F N 0.417 120.351 119.950 -0.027 0.000 2.735 125 F HA 0.296 4.823 4.527 -0.000 0.000 0.304 125 F C 0.207 175.995 175.800 -0.021 0.000 1.119 125 F CA -0.553 57.429 58.000 -0.030 0.000 1.280 125 F CB 0.586 39.571 39.000 -0.024 0.000 0.994 125 F HN -0.331 nan 8.300 nan 0.000 0.520 126 R N 1.392 121.944 120.500 0.086 0.000 2.312 126 R HA 0.634 4.974 4.340 -0.000 0.000 0.311 126 R C -0.668 175.649 176.300 0.027 0.000 1.004 126 R CA -0.644 55.492 56.100 0.060 0.000 0.902 126 R CB 1.339 31.665 30.300 0.043 0.000 1.073 126 R HN -0.109 nan 8.270 nan 0.000 0.457 127 K N 0.318 120.736 120.400 0.031 0.000 4.707 127 K HA 0.229 4.549 4.320 -0.000 0.000 0.607 127 K C -1.948 174.667 176.600 0.024 0.000 1.184 127 K CA 0.114 56.412 56.287 0.018 0.000 0.964 127 K CB 0.124 32.628 32.500 0.006 0.000 1.183 127 K HN 0.722 nan 8.250 nan 0.000 0.495 128 A N 1.081 123.911 122.820 0.017 0.000 2.973 128 A HA 0.951 5.271 4.320 -0.000 0.000 0.267 128 A C -0.098 177.493 177.584 0.012 0.000 1.210 128 A CA 0.546 52.594 52.037 0.018 0.000 0.749 128 A CB 0.869 19.880 19.000 0.018 0.000 1.373 128 A HN 1.940 nan 8.150 nan 0.000 0.585 129 S N 0.000 115.707 115.700 0.011 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.205 58.200 0.008 0.000 1.107 129 S CB 0.000 63.203 63.200 0.006 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517