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 2wdk_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 0.000 176.610 176.600 0.017 0.000 0.988 11 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 11 K CB 0.000 32.500 32.500 0.000 0.000 1.064 12 R N 3.722 124.255 120.500 0.055 0.000 3.152 12 R HA 0.032 4.372 4.340 -0.000 0.000 0.209 12 R C -0.618 175.731 176.300 0.082 0.000 1.649 12 R CA 0.199 56.331 56.100 0.054 0.000 1.185 12 R CB -0.231 30.101 30.300 0.052 0.000 1.258 12 R HN 0.161 nan 8.270 nan 0.000 0.656 13 Q N 2.431 122.272 119.800 0.068 0.000 2.275 13 Q HA -0.003 4.337 4.340 -0.000 0.000 0.293 13 Q C -0.011 176.036 176.000 0.078 0.000 1.129 13 Q CA 0.161 56.022 55.803 0.096 0.000 0.971 13 Q CB 0.640 29.407 28.738 0.048 0.000 1.098 13 Q HN 0.397 nan 8.270 nan 0.000 0.386 14 V N -0.612 119.357 119.914 0.091 0.000 2.612 14 V HA 0.638 4.758 4.120 -0.000 0.000 0.301 14 V C 0.626 176.752 176.094 0.054 0.000 1.046 14 V CA -0.078 62.258 62.300 0.060 0.000 0.946 14 V CB 1.478 33.332 31.823 0.052 0.000 1.003 14 V HN 0.748 nan 8.190 nan 0.000 0.459 15 A N 2.649 125.492 122.820 0.038 0.000 1.878 15 A HA 0.185 4.505 4.320 -0.000 0.000 0.213 15 A C 1.631 179.229 177.584 0.023 0.000 1.192 15 A CA 1.185 53.240 52.037 0.031 0.000 0.619 15 A CB -0.419 18.594 19.000 0.022 0.000 0.837 15 A HN 0.915 nan 8.150 nan 0.000 0.446 16 S N 0.047 115.758 115.700 0.018 0.000 2.399 16 S HA 0.526 4.996 4.470 -0.000 0.000 0.301 16 S C 0.342 174.948 174.600 0.010 0.000 1.093 16 S CA -0.094 58.112 58.200 0.010 0.000 1.077 16 S CB 0.185 63.389 63.200 0.007 0.000 0.980 16 S HN 0.653 nan 8.310 nan 0.000 0.494 17 G N 2.870 111.672 108.800 0.004 0.000 2.938 17 G HA2 0.682 4.642 3.960 -0.000 0.000 0.258 17 G HA3 0.682 4.642 3.960 -0.000 0.000 0.258 17 G C -0.975 173.917 174.900 -0.013 0.000 1.356 17 G CA -0.833 44.269 45.100 0.002 0.000 1.052 17 G HN 0.655 nan 8.290 nan 0.000 0.550 18 R N -1.063 119.430 120.500 -0.011 0.000 2.538 18 R HA 0.601 4.941 4.340 -0.000 0.000 0.292 18 R C -0.990 175.276 176.300 -0.057 0.000 1.008 18 R CA -0.501 55.563 56.100 -0.060 0.000 0.896 18 R CB 1.692 31.964 30.300 -0.046 0.000 1.187 18 R HN 0.739 nan 8.270 nan 0.000 0.440 19 A N 4.095 126.837 122.820 -0.129 0.000 2.318 19 A HA 0.560 4.880 4.320 -0.000 0.000 0.324 19 A C -1.623 175.859 177.584 -0.171 0.000 1.170 19 A CA -0.432 51.565 52.037 -0.067 0.000 0.810 19 A CB 0.605 19.584 19.000 -0.036 0.000 1.198 19 A HN 0.695 nan 8.150 nan 0.000 0.484 20 Y N 1.409 121.723 120.300 0.023 0.000 2.377 20 Y HA 0.582 5.132 4.550 -0.000 0.000 0.339 20 Y C -0.308 175.624 175.900 0.053 0.000 1.011 20 Y CA -0.433 57.686 58.100 0.032 0.000 1.093 20 Y CB 1.895 40.367 38.460 0.020 0.000 1.201 20 Y HN 0.503 nan 8.280 nan 0.000 0.455 21 I N 3.001 123.697 120.570 0.210 0.000 2.433 21 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 21 I C -0.839 175.410 176.117 0.220 0.000 1.001 21 I CA -0.732 60.667 61.300 0.165 0.000 1.119 21 I CB 1.238 39.290 38.000 0.086 0.000 1.289 21 I HN 0.517 nan 8.210 nan 0.000 0.438 22 H N 5.210 124.322 119.070 0.071 0.000 2.792 22 H HA 0.742 5.298 4.556 -0.000 0.000 0.298 22 H C -0.626 174.718 175.328 0.026 0.000 1.042 22 H CA -0.674 55.403 56.048 0.049 0.000 1.300 22 H CB 1.298 31.086 29.762 0.043 0.000 1.431 22 H HN 0.633 nan 8.280 nan 0.000 0.496 23 A N 4.469 127.192 122.820 -0.162 0.000 2.774 23 A HA 0.370 4.690 4.320 -0.000 0.000 0.326 23 A C 0.495 177.910 177.584 -0.282 0.000 1.478 23 A CA -0.254 51.678 52.037 -0.175 0.000 1.099 23 A CB -0.293 18.613 19.000 -0.157 0.000 1.148 23 A HN 0.636 nan 8.150 nan 0.000 0.519 24 S N 0.867 116.446 115.700 -0.202 0.000 2.626 24 S HA 0.318 4.788 4.470 -0.000 0.000 0.257 24 S C 0.687 175.227 174.600 -0.098 0.000 1.288 24 S CA 0.146 58.288 58.200 -0.096 0.000 0.980 24 S CB 0.179 63.397 63.200 0.030 0.000 0.975 24 S HN 0.553 nan 8.310 nan 0.000 0.577 25 Y N 0.231 120.525 120.300 -0.011 0.000 2.497 25 Y HA 0.338 4.888 4.550 -0.000 0.000 0.265 25 Y C 1.777 177.679 175.900 0.003 0.000 1.111 25 Y CA -0.051 58.045 58.100 -0.008 0.000 1.288 25 Y CB 0.089 38.544 38.460 -0.009 0.000 1.082 25 Y HN 0.530 nan 8.280 nan 0.000 0.536 26 N N 0.043 118.842 118.700 0.165 0.000 2.184 26 N HA 0.098 4.838 4.740 -0.000 0.000 0.206 26 N C -0.386 175.168 175.510 0.073 0.000 1.151 26 N CA 0.282 53.395 53.050 0.104 0.000 0.878 26 N CB 0.505 39.053 38.487 0.101 0.000 1.014 26 N HN 0.286 nan 8.380 nan 0.000 0.512 27 N N -0.927 117.811 118.700 0.063 0.000 4.016 27 N HA 0.109 4.849 4.740 -0.000 0.000 0.227 27 N C -2.119 173.418 175.510 0.045 0.000 1.337 27 N CA -0.157 52.928 53.050 0.058 0.000 0.817 27 N CB 0.492 39.028 38.487 0.083 0.000 1.469 27 N HN -0.213 nan 8.380 nan 0.000 0.448 28 T N 1.141 115.732 114.554 0.062 0.000 2.971 28 T HA 0.642 4.992 4.350 -0.000 0.000 0.304 28 T C -1.350 173.419 174.700 0.115 0.000 1.038 28 T CA -0.276 61.862 62.100 0.063 0.000 1.007 28 T CB 0.884 69.770 68.868 0.029 0.000 1.055 28 T HN 0.553 nan 8.240 nan 0.000 0.451 29 I N 3.854 124.520 120.570 0.160 0.000 2.533 29 I HA 0.737 4.907 4.170 -0.000 0.000 0.290 29 I C -1.196 175.038 176.117 0.196 0.000 1.056 29 I CA -1.065 60.353 61.300 0.196 0.000 1.057 29 I CB 1.726 39.846 38.000 0.200 0.000 1.240 29 I HN 0.494 nan 8.210 nan 0.000 0.423 30 V N 3.379 123.405 119.914 0.187 0.000 2.444 30 V HA 0.711 4.830 4.120 -0.000 0.000 0.294 30 V C -0.302 175.913 176.094 0.201 0.000 1.022 30 V CA -0.310 62.093 62.300 0.171 0.000 0.850 30 V CB 0.933 32.826 31.823 0.117 0.000 0.992 30 V HN 0.865 nan 8.190 nan 0.000 0.426 31 T N 6.121 120.799 114.554 0.207 0.000 2.779 31 T HA 0.713 5.063 4.350 -0.000 0.000 0.280 31 T C -0.524 174.297 174.700 0.203 0.000 0.987 31 T CA -0.378 61.852 62.100 0.217 0.000 0.966 31 T CB 0.587 69.533 68.868 0.130 0.000 0.933 31 T HN 0.669 nan 8.240 nan 0.000 0.442 32 I N 5.595 126.248 120.570 0.139 0.000 2.328 32 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 32 I C 1.207 177.365 176.117 0.070 0.000 1.012 32 I CA -0.698 60.658 61.300 0.094 0.000 1.195 32 I CB 1.619 39.631 38.000 0.018 0.000 1.350 32 I HN 0.713 nan 8.210 nan 0.000 0.464 33 T N 1.433 116.059 114.554 0.121 0.000 2.906 33 T HA 0.424 4.774 4.350 -0.000 0.000 0.283 33 T C -0.211 174.521 174.700 0.053 0.000 1.098 33 T CA -0.667 61.486 62.100 0.087 0.000 0.960 33 T CB 1.140 70.096 68.868 0.146 0.000 1.776 33 T HN 0.569 nan 8.240 nan 0.000 0.594 34 D N -0.395 120.038 120.400 0.056 0.000 2.616 34 D HA 0.353 4.993 4.640 -0.000 0.000 0.260 34 D C -2.323 174.006 176.300 0.050 0.000 1.158 34 D CA -2.033 51.992 54.000 0.041 0.000 1.085 34 D CB 0.415 41.237 40.800 0.038 0.000 1.222 34 D HN 0.168 nan 8.370 nan 0.000 0.626 35 P HA 0.018 nan 4.420 nan 0.000 0.236 35 P C -0.361 176.965 177.300 0.043 0.000 1.172 35 P CA 1.060 64.180 63.100 0.033 0.000 0.759 35 P CB 0.115 31.829 31.700 0.023 0.000 0.843 36 D N -2.271 118.159 120.400 0.049 0.000 2.479 36 D HA 0.235 4.875 4.640 -0.000 0.000 0.218 36 D C 1.032 177.367 176.300 0.059 0.000 1.177 36 D CA 0.083 54.111 54.000 0.047 0.000 0.830 36 D CB -0.325 40.495 40.800 0.032 0.000 1.014 36 D HN -0.058 nan 8.370 nan 0.000 0.503 37 G N 1.669 110.526 108.800 0.096 0.000 2.298 37 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.287 37 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.287 37 G C -0.231 174.692 174.900 0.038 0.000 1.075 37 G CA -0.392 44.779 45.100 0.117 0.000 0.960 37 G HN 0.352 nan 8.290 nan 0.000 0.502 38 N N 1.274 119.998 118.700 0.041 0.000 2.626 38 N HA 0.324 5.064 4.740 -0.000 0.000 0.242 38 N C -2.837 172.685 175.510 0.021 0.000 1.005 38 N CA -1.605 51.456 53.050 0.017 0.000 0.905 38 N CB 1.585 40.085 38.487 0.021 0.000 1.128 38 N HN 0.004 nan 8.380 nan 0.000 0.512 39 P HA -0.157 nan 4.420 nan 0.000 0.258 39 P C 0.387 177.696 177.300 0.015 0.000 1.128 39 P CA 0.418 63.535 63.100 0.028 0.000 0.760 39 P CB 0.514 32.229 31.700 0.024 0.000 0.715 40 I N 1.304 121.853 120.570 -0.035 0.000 2.947 40 I HA 0.126 4.296 4.170 -0.000 0.000 0.263 40 I C 0.846 176.808 176.117 -0.257 0.000 1.130 40 I CA 1.454 62.641 61.300 -0.189 0.000 1.448 40 I CB -0.569 37.260 38.000 -0.285 0.000 1.222 40 I HN 0.242 nan 8.210 nan 0.000 0.453 41 T N 2.067 116.539 114.554 -0.136 0.000 3.087 41 T HA 0.360 4.710 4.350 -0.000 0.000 0.351 41 T C -1.659 173.063 174.700 0.037 0.000 1.520 41 T CA -0.652 61.389 62.100 -0.098 0.000 1.111 41 T CB 2.074 70.788 68.868 -0.257 0.000 1.353 41 T HN 0.271 nan 8.240 nan 0.000 0.481 42 W N 0.752 122.019 121.300 -0.056 0.000 2.967 42 W HA 0.891 5.551 4.660 0.000 0.000 0.342 42 W C -0.974 175.534 176.519 -0.019 0.000 1.162 42 W CA -1.282 56.045 57.345 -0.030 0.000 1.085 42 W CB 1.100 30.544 29.460 -0.026 0.000 1.460 42 W HN 0.762 nan 8.180 nan 0.000 0.584 43 S N 0.767 116.541 115.700 0.124 0.000 2.560 43 S HA 0.540 5.010 4.470 -0.000 0.000 0.283 43 S C -1.150 173.564 174.600 0.189 0.000 1.141 43 S CA -0.218 57.943 58.200 -0.066 0.000 0.902 43 S CB 0.874 63.987 63.200 -0.145 0.000 1.104 43 S HN 0.890 nan 8.310 nan 0.000 0.454 44 S N 2.150 117.967 115.700 0.195 0.000 2.661 44 S HA 0.712 5.182 4.470 -0.000 0.000 0.285 44 S C 1.300 175.977 174.600 0.128 0.000 1.138 44 S CA -0.303 58.019 58.200 0.203 0.000 0.855 44 S CB 0.753 64.131 63.200 0.297 0.000 1.136 44 S HN 1.279 nan 8.310 nan 0.000 0.484 45 G N 0.321 109.192 108.800 0.118 0.000 2.562 45 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.223 45 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.223 45 G C 1.126 176.109 174.900 0.138 0.000 1.102 45 G CA 0.966 46.136 45.100 0.116 0.000 0.742 45 G HN 1.174 nan 8.290 nan 0.000 0.587 46 G N -0.319 108.563 108.800 0.137 0.000 2.623 46 G HA2 0.092 4.052 3.960 -0.000 0.000 0.214 46 G HA3 0.092 4.052 3.960 -0.000 0.000 0.214 46 G C 1.585 176.540 174.900 0.092 0.000 1.138 46 G CA 0.851 46.028 45.100 0.129 0.000 0.794 46 G HN 0.335 nan 8.290 nan 0.000 0.535 47 V N 1.791 121.746 119.914 0.068 0.000 2.548 47 V HA 0.017 4.137 4.120 -0.000 0.000 0.249 47 V C 1.567 177.626 176.094 -0.058 0.000 1.055 47 V CA 0.414 62.697 62.300 -0.028 0.000 1.065 47 V CB -0.495 31.246 31.823 -0.137 0.000 0.681 47 V HN 0.183 nan 8.190 nan 0.000 0.462 48 I N 0.737 121.281 120.570 -0.044 0.000 3.322 48 I HA 0.253 4.422 4.170 -0.000 0.000 0.296 48 I C 1.583 177.627 176.117 -0.122 0.000 1.101 48 I CA 0.178 61.416 61.300 -0.103 0.000 1.166 48 I CB -0.333 37.595 38.000 -0.120 0.000 1.475 48 I HN 0.192 nan 8.210 nan 0.000 0.665 49 G N 1.802 110.451 108.800 -0.252 0.000 3.180 49 G HA2 0.169 4.129 3.960 -0.000 0.000 0.252 49 G HA3 0.169 4.129 3.960 -0.000 0.000 0.252 49 G C -0.379 174.300 174.900 -0.368 0.000 0.871 49 G CA 0.195 45.130 45.100 -0.274 0.000 1.979 49 G HN 0.500 nan 8.290 nan 0.000 0.624 50 Y N -0.859 119.448 120.300 0.012 0.000 2.609 50 Y HA 0.530 5.080 4.550 -0.000 0.000 0.336 50 Y C -0.045 175.874 175.900 0.030 0.000 1.129 50 Y CA -1.499 56.616 58.100 0.025 0.000 1.040 50 Y CB 2.583 41.058 38.460 0.024 0.000 1.310 50 Y HN 0.302 nan 8.280 nan 0.000 0.460 51 K N 0.753 121.296 120.400 0.237 0.000 2.598 51 K HA 0.708 5.028 4.320 -0.000 0.000 0.271 51 K C -0.309 176.341 176.600 0.083 0.000 0.947 51 K CA -0.271 56.095 56.287 0.131 0.000 0.854 51 K CB 1.990 34.554 32.500 0.107 0.000 1.401 51 K HN 0.961 nan 8.250 nan 0.000 0.415 52 G N 1.662 110.500 108.800 0.063 0.000 2.669 52 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.250 52 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.250 52 G C 0.815 175.730 174.900 0.026 0.000 1.247 52 G CA 0.593 45.718 45.100 0.042 0.000 0.958 52 G HN 1.282 nan 8.290 nan 0.000 0.559 53 S N 0.310 116.014 115.700 0.007 0.000 2.395 53 S HA 0.076 4.546 4.470 -0.000 0.000 0.225 53 S C 1.870 176.444 174.600 -0.043 0.000 1.027 53 S CA 1.341 59.538 58.200 -0.006 0.000 0.965 53 S CB -0.118 63.078 63.200 -0.007 0.000 0.812 53 S HN 0.667 nan 8.310 nan 0.000 0.482 54 R N 1.356 121.802 120.500 -0.090 0.000 2.366 54 R HA 0.170 4.510 4.340 -0.000 0.000 0.201 54 R C 1.635 177.808 176.300 -0.212 0.000 1.057 54 R CA 0.410 56.370 56.100 -0.233 0.000 1.086 54 R CB -0.100 29.961 30.300 -0.400 0.000 0.914 54 R HN 0.489 nan 8.270 nan 0.000 0.476 55 K N -0.862 119.503 120.400 -0.058 0.000 2.168 55 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 55 K C 1.979 178.583 176.600 0.007 0.000 1.049 55 K CA 0.881 57.173 56.287 0.010 0.000 0.974 55 K CB 0.164 32.697 32.500 0.056 0.000 0.792 55 K HN 0.187 nan 8.250 nan 0.000 0.463 56 G N 1.765 110.566 108.800 0.002 0.000 2.559 56 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 56 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 56 G C 0.500 175.392 174.900 -0.014 0.000 1.126 56 G CA 0.377 45.479 45.100 0.003 0.000 0.778 56 G HN 0.183 nan 8.290 nan 0.000 0.543 57 T N 2.203 116.738 114.554 -0.032 0.000 2.898 57 T HA 0.066 4.416 4.350 -0.000 0.000 0.331 57 T C -0.723 173.986 174.700 0.015 0.000 1.085 57 T CA 0.041 62.125 62.100 -0.027 0.000 1.129 57 T CB 1.539 70.357 68.868 -0.084 0.000 1.054 57 T HN 0.112 nan 8.240 nan 0.000 0.540 58 P HA -0.082 nan 4.420 nan 0.000 0.217 58 P C 1.323 178.693 177.300 0.116 0.000 1.154 58 P CA 0.837 63.971 63.100 0.057 0.000 0.841 58 P CB -0.057 31.674 31.700 0.051 0.000 0.790 59 Y N 1.817 122.131 120.300 0.024 0.000 2.224 59 Y HA -0.106 4.444 4.550 -0.000 0.000 0.289 59 Y C 2.454 178.421 175.900 0.112 0.000 1.146 59 Y CA 1.308 59.447 58.100 0.065 0.000 1.182 59 Y CB -1.208 37.303 38.460 0.086 0.000 0.983 59 Y HN -0.064 nan 8.280 nan 0.000 0.524 60 A N 0.765 123.604 122.820 0.033 0.000 1.841 60 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 60 A C 2.478 180.042 177.584 -0.033 0.000 1.195 60 A CA 1.947 53.990 52.037 0.009 0.000 0.611 60 A CB -1.624 17.442 19.000 0.109 0.000 0.835 60 A HN 0.597 nan 8.150 nan 0.000 0.443 61 A N -0.845 121.978 122.820 0.006 0.000 2.093 61 A HA -0.254 4.066 4.320 -0.000 0.000 0.222 61 A C 2.122 179.701 177.584 -0.009 0.000 1.162 61 A CA 1.996 54.038 52.037 0.008 0.000 0.655 61 A CB -0.523 18.483 19.000 0.011 0.000 0.805 61 A HN 0.750 nan 8.150 nan 0.000 0.461 62 Q N -0.374 119.407 119.800 -0.032 0.000 1.990 62 Q HA -0.028 4.312 4.340 -0.000 0.000 0.195 62 Q C 2.032 177.977 176.000 -0.091 0.000 0.977 62 Q CA 0.931 56.713 55.803 -0.036 0.000 0.828 62 Q CB -0.274 28.469 28.738 0.008 0.000 0.896 62 Q HN 0.600 nan 8.270 nan 0.000 0.447 63 L N 0.903 121.996 121.223 -0.216 0.000 2.064 63 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 63 L C 2.636 179.433 176.870 -0.122 0.000 1.077 63 L CA 1.525 56.233 54.840 -0.220 0.000 0.766 63 L CB -0.891 40.948 42.059 -0.366 0.000 0.890 63 L HN 0.378 nan 8.230 nan 0.000 0.435 64 A N -0.114 122.655 122.820 -0.085 0.000 1.898 64 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 64 A C 2.557 180.124 177.584 -0.028 0.000 1.181 64 A CA 1.596 53.608 52.037 -0.043 0.000 0.620 64 A CB -0.621 18.383 19.000 0.006 0.000 0.819 64 A HN 0.416 nan 8.150 nan 0.000 0.442 65 A N -0.302 122.507 122.820 -0.018 0.000 1.972 65 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 65 A C 2.124 179.697 177.584 -0.018 0.000 1.169 65 A CA 1.466 53.500 52.037 -0.005 0.000 0.635 65 A CB -0.508 18.492 19.000 0.001 0.000 0.810 65 A HN 0.485 nan 8.150 nan 0.000 0.446 66 L N -1.090 120.114 121.223 -0.033 0.000 2.131 66 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 66 L C 2.344 179.189 176.870 -0.042 0.000 1.087 66 L CA 1.357 56.178 54.840 -0.032 0.000 0.767 66 L CB -0.524 41.513 42.059 -0.036 0.000 0.917 66 L HN 0.319 nan 8.230 nan 0.000 0.441 67 D N 0.525 120.889 120.400 -0.060 0.000 2.097 67 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 67 D C 2.193 178.446 176.300 -0.078 0.000 0.984 67 D CA 1.450 55.404 54.000 -0.076 0.000 0.826 67 D CB 0.158 40.896 40.800 -0.104 0.000 0.973 67 D HN 0.188 nan 8.370 nan 0.000 0.460 68 A N 0.509 123.288 122.820 -0.070 0.000 1.948 68 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 68 A C 2.295 179.850 177.584 -0.048 0.000 1.177 68 A CA 2.490 54.489 52.037 -0.062 0.000 0.636 68 A CB -0.856 18.139 19.000 -0.010 0.000 0.815 68 A HN 0.328 nan 8.150 nan 0.000 0.449 69 A N -0.166 122.635 122.820 -0.032 0.000 1.832 69 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 69 A C 2.092 179.665 177.584 -0.019 0.000 1.204 69 A CA 1.804 53.828 52.037 -0.022 0.000 0.606 69 A CB -0.617 18.375 19.000 -0.014 0.000 0.849 69 A HN 0.517 nan 8.150 nan 0.000 0.445 70 K N 0.058 120.446 120.400 -0.021 0.000 2.144 70 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 70 K C 1.954 178.553 176.600 -0.002 0.000 1.047 70 K CA 2.075 58.354 56.287 -0.012 0.000 0.927 70 K CB -0.184 32.303 32.500 -0.022 0.000 0.716 70 K HN 0.482 nan 8.250 nan 0.000 0.454 71 K N -0.279 120.109 120.400 -0.021 0.000 2.007 71 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 71 K C 2.136 178.755 176.600 0.032 0.000 1.047 71 K CA 1.122 57.407 56.287 -0.003 0.000 0.937 71 K CB -0.172 32.285 32.500 -0.071 0.000 0.718 71 K HN 0.214 nan 8.250 nan 0.000 0.438 72 A N 1.189 123.978 122.820 -0.051 0.000 2.178 72 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 72 A C 1.972 179.587 177.584 0.051 0.000 1.157 72 A CA 1.106 53.090 52.037 -0.088 0.000 0.689 72 A CB -0.411 18.525 19.000 -0.107 0.000 0.787 72 A HN 0.177 nan 8.150 nan 0.000 0.465 73 M N -0.638 118.999 119.600 0.061 0.000 2.132 73 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 73 M C 2.544 178.909 176.300 0.107 0.000 1.065 73 M CA 1.573 56.913 55.300 0.066 0.000 1.122 73 M CB -1.389 31.233 32.600 0.037 0.000 1.365 73 M HN 0.489 nan 8.290 nan 0.000 0.411 74 A N -0.551 122.358 122.820 0.149 0.000 1.940 74 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 74 A C 1.504 179.167 177.584 0.131 0.000 1.176 74 A CA 1.362 53.471 52.037 0.120 0.000 0.631 74 A CB -1.118 17.942 19.000 0.100 0.000 0.814 74 A HN 0.508 nan 8.150 nan 0.000 0.446 75 Y N 0.116 120.413 120.300 -0.004 0.000 2.542 75 Y HA 0.321 4.871 4.550 -0.000 0.000 0.326 75 Y C 1.710 177.611 175.900 0.002 0.000 1.218 75 Y CA -0.178 57.923 58.100 0.001 0.000 1.277 75 Y CB -1.004 37.459 38.460 0.006 0.000 1.064 75 Y HN 0.442 nan 8.280 nan 0.000 0.499 76 G N 0.444 109.327 108.800 0.138 0.000 2.272 76 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.280 76 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.280 76 G C 0.040 174.983 174.900 0.071 0.000 1.067 76 G CA 0.012 45.159 45.100 0.078 0.000 0.902 76 G HN 0.230 nan 8.290 nan 0.000 0.500 77 M N 0.269 119.912 119.600 0.073 0.000 2.200 77 M HA 0.420 4.900 4.480 -0.000 0.000 0.355 77 M C 1.224 177.540 176.300 0.027 0.000 1.283 77 M CA 0.155 55.480 55.300 0.042 0.000 1.124 77 M CB 0.878 33.493 32.600 0.025 0.000 1.625 77 M HN 0.292 nan 8.290 nan 0.000 0.463 78 Q N 1.743 121.555 119.800 0.019 0.000 2.514 78 Q HA 0.311 4.651 4.340 -0.000 0.000 0.191 78 Q C 0.090 176.093 176.000 0.006 0.000 0.968 78 Q CA 0.711 56.522 55.803 0.013 0.000 0.852 78 Q CB -0.290 28.456 28.738 0.012 0.000 1.051 78 Q HN 0.812 nan 8.270 nan 0.000 0.604 79 S N 0.462 116.163 115.700 0.003 0.000 2.664 79 S HA 0.756 5.226 4.470 -0.000 0.000 0.304 79 S C -0.075 174.520 174.600 -0.009 0.000 1.099 79 S CA -0.554 57.644 58.200 -0.004 0.000 1.003 79 S CB 1.996 65.193 63.200 -0.004 0.000 1.092 79 S HN 0.226 nan 8.310 nan 0.000 0.525 80 V N -1.923 117.981 119.914 -0.018 0.000 3.178 80 V HA 0.701 4.821 4.120 -0.000 0.000 0.302 80 V C -2.103 173.963 176.094 -0.046 0.000 1.262 80 V CA -1.091 61.191 62.300 -0.031 0.000 1.030 80 V CB 1.606 33.410 31.823 -0.032 0.000 1.074 80 V HN 0.824 nan 8.190 nan 0.000 0.438 81 D N 1.207 121.564 120.400 -0.072 0.000 2.256 81 D HA 0.663 5.303 4.640 -0.000 0.000 0.240 81 D C -0.368 175.849 176.300 -0.138 0.000 1.062 81 D CA -0.146 53.800 54.000 -0.090 0.000 0.832 81 D CB 2.017 42.761 40.800 -0.093 0.000 1.135 81 D HN 0.651 nan 8.370 nan 0.000 0.484 82 V N 3.662 123.510 119.914 -0.111 0.000 2.509 82 V HA 0.430 4.550 4.120 -0.000 0.000 0.284 82 V C 0.202 176.206 176.094 -0.149 0.000 1.047 82 V CA -0.432 61.794 62.300 -0.123 0.000 0.952 82 V CB 1.053 32.839 31.823 -0.063 0.000 0.988 82 V HN 0.463 nan 8.190 nan 0.000 0.469 83 I N 5.387 125.841 120.570 -0.194 0.000 2.497 83 I HA 0.396 4.566 4.170 -0.000 0.000 0.284 83 I C -0.452 175.661 176.117 -0.007 0.000 1.060 83 I CA -0.704 60.508 61.300 -0.148 0.000 1.071 83 I CB 1.948 39.744 38.000 -0.340 0.000 1.216 83 I HN 0.485 nan 8.210 nan 0.000 0.442 84 V N 3.283 123.215 119.914 0.029 0.000 2.713 84 V HA 0.720 4.840 4.120 -0.000 0.000 0.307 84 V C -0.306 175.843 176.094 0.091 0.000 1.052 84 V CA -0.641 61.698 62.300 0.065 0.000 0.967 84 V CB 1.865 33.704 31.823 0.027 0.000 1.019 84 V HN 0.750 nan 8.190 nan 0.000 0.459 85 R N 1.884 122.449 120.500 0.108 0.000 2.574 85 R HA 0.693 5.033 4.340 -0.000 0.000 0.288 85 R C 0.033 176.329 176.300 -0.006 0.000 1.004 85 R CA -0.028 56.134 56.100 0.103 0.000 0.895 85 R CB 1.875 32.312 30.300 0.227 0.000 1.191 85 R HN 1.794 nan 8.270 nan 0.000 0.444 86 G N 1.605 110.398 108.800 -0.011 0.000 2.750 86 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.686 86 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.686 86 G C -0.329 174.495 174.900 -0.127 0.000 1.395 86 G CA -0.696 44.371 45.100 -0.056 0.000 0.918 86 G HN 0.489 nan 8.290 nan 0.000 0.594 87 T N 1.047 115.516 114.554 -0.142 0.000 2.900 87 T HA 0.631 4.981 4.350 -0.000 0.000 0.307 87 T C 0.963 175.341 174.700 -0.537 0.000 1.065 87 T CA 1.027 62.981 62.100 -0.243 0.000 1.105 87 T CB 1.440 70.217 68.868 -0.151 0.000 0.979 87 T HN 2.062 nan 8.240 nan 0.000 0.544 88 G N -0.610 107.941 108.800 -0.414 0.000 2.596 88 G HA2 0.517 4.477 3.960 -0.000 0.000 0.296 88 G HA3 0.517 4.477 3.960 -0.000 0.000 0.296 88 G C 0.494 175.264 174.900 -0.217 0.000 1.513 88 G CA -0.143 44.698 45.100 -0.431 0.000 0.851 88 G HN 0.731 nan 8.290 nan 0.000 0.548 89 A N 0.082 122.802 122.820 -0.165 0.000 2.042 89 A HA 0.182 4.502 4.320 -0.000 0.000 0.222 89 A C 2.201 179.755 177.584 -0.050 0.000 1.167 89 A CA 2.812 54.803 52.037 -0.077 0.000 0.649 89 A CB -0.254 18.720 19.000 -0.043 0.000 0.809 89 A HN 1.836 nan 8.150 nan 0.000 0.457 90 G N -2.165 106.601 108.800 -0.057 0.000 3.277 90 G HA2 0.105 4.065 3.960 -0.000 0.000 0.243 90 G HA3 0.105 4.065 3.960 -0.000 0.000 0.243 90 G C 1.281 176.162 174.900 -0.032 0.000 1.107 90 G CA 0.352 45.437 45.100 -0.025 0.000 0.771 90 G HN 0.313 nan 8.290 nan 0.000 0.544 91 R N 0.780 121.243 120.500 -0.062 0.000 2.133 91 R HA -0.132 4.208 4.340 -0.000 0.000 0.247 91 R C 1.876 178.159 176.300 -0.029 0.000 1.151 91 R CA 1.677 57.742 56.100 -0.058 0.000 0.971 91 R CB -0.010 30.237 30.300 -0.087 0.000 0.866 91 R HN 0.307 nan 8.270 nan 0.000 0.447 92 E N -0.239 119.948 120.200 -0.022 0.000 2.190 92 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 92 E C 1.856 178.456 176.600 0.002 0.000 0.978 92 E CA 0.599 56.994 56.400 -0.009 0.000 0.839 92 E CB 0.077 29.773 29.700 -0.008 0.000 0.787 92 E HN 0.205 nan 8.360 nan 0.000 0.473 93 Q N -0.175 119.629 119.800 0.007 0.000 2.291 93 Q HA 0.021 4.361 4.340 -0.000 0.000 0.205 93 Q C 1.950 177.957 176.000 0.012 0.000 0.970 93 Q CA 1.040 56.854 55.803 0.018 0.000 0.876 93 Q CB -0.363 28.393 28.738 0.031 0.000 0.935 93 Q HN 0.288 nan 8.270 nan 0.000 0.455 94 A N 1.745 124.570 122.820 0.008 0.000 1.851 94 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 94 A C 1.995 179.584 177.584 0.008 0.000 1.195 94 A CA 1.777 53.821 52.037 0.012 0.000 0.622 94 A CB -0.592 18.417 19.000 0.016 0.000 0.831 94 A HN 0.340 nan 8.150 nan 0.000 0.444 95 I N -0.984 119.589 120.570 0.004 0.000 2.086 95 I HA -0.176 3.994 4.170 -0.000 0.000 0.233 95 I C 2.354 178.472 176.117 0.003 0.000 1.060 95 I CA 1.665 62.965 61.300 0.000 0.000 1.326 95 I CB -1.984 36.015 38.000 -0.003 0.000 1.067 95 I HN 0.281 nan 8.210 nan 0.000 0.398 96 R N 1.356 121.859 120.500 0.005 0.000 2.165 96 R HA -0.231 4.109 4.340 -0.000 0.000 0.254 96 R C 2.396 178.703 176.300 0.011 0.000 1.153 96 R CA 2.148 58.253 56.100 0.008 0.000 0.971 96 R CB -0.729 29.578 30.300 0.012 0.000 0.878 96 R HN 0.607 nan 8.270 nan 0.000 0.449 97 A N 0.791 123.619 122.820 0.013 0.000 1.897 97 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 97 A C 2.143 179.731 177.584 0.006 0.000 1.181 97 A CA 0.857 52.901 52.037 0.013 0.000 0.620 97 A CB -0.328 18.680 19.000 0.012 0.000 0.821 97 A HN 0.189 nan 8.150 nan 0.000 0.443 98 L N -0.240 120.985 121.223 0.003 0.000 2.275 98 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 98 L C 2.675 179.545 176.870 -0.001 0.000 1.119 98 L CA 0.508 55.348 54.840 -0.001 0.000 0.790 98 L CB -0.417 41.640 42.059 -0.003 0.000 0.919 98 L HN 0.428 nan 8.230 nan 0.000 0.443 99 Q N 0.790 120.590 119.800 0.001 0.000 1.921 99 Q HA -0.095 4.245 4.340 -0.000 0.000 0.208 99 Q C 1.195 177.196 176.000 0.002 0.000 0.994 99 Q CA 1.530 57.333 55.803 0.000 0.000 0.857 99 Q CB -0.647 28.092 28.738 0.002 0.000 0.925 99 Q HN 0.411 nan 8.270 nan 0.000 0.421 100 A N 1.191 124.014 122.820 0.005 0.000 2.437 100 A HA 0.364 4.684 4.320 -0.000 0.000 0.303 100 A C 0.395 177.982 177.584 0.005 0.000 1.324 100 A CA 0.470 52.511 52.037 0.006 0.000 0.983 100 A CB -0.183 18.822 19.000 0.009 0.000 1.142 100 A HN 0.426 nan 8.150 nan 0.000 0.541 101 S N 0.659 116.360 115.700 0.003 0.000 2.671 101 S HA 0.361 4.831 4.470 -0.000 0.000 0.231 101 S C 0.997 175.598 174.600 0.001 0.000 0.882 101 S CA 0.705 58.906 58.200 0.002 0.000 1.476 101 S CB -0.693 62.507 63.200 -0.001 0.000 1.257 101 S HN 2.423 nan 8.310 nan 0.000 0.633 102 G N 1.492 110.293 108.800 0.002 0.000 2.143 102 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.249 102 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.249 102 G C -0.302 174.600 174.900 0.003 0.000 0.981 102 G CA 0.400 45.502 45.100 0.003 0.000 0.665 102 G HN 0.585 nan 8.290 nan 0.000 0.528 103 L N 0.345 121.568 121.223 0.001 0.000 2.362 103 L HA 0.492 4.832 4.340 -0.000 0.000 0.275 103 L C 0.470 177.338 176.870 -0.003 0.000 0.998 103 L CA -0.700 54.139 54.840 -0.001 0.000 0.820 103 L CB 1.761 43.818 42.059 -0.004 0.000 1.270 103 L HN 0.387 nan 8.230 nan 0.000 0.415 104 Q N 2.236 122.034 119.800 -0.003 0.000 2.307 104 Q HA 0.202 4.542 4.340 -0.000 0.000 0.259 104 Q C 0.237 176.231 176.000 -0.009 0.000 0.998 104 Q CA -0.411 55.389 55.803 -0.005 0.000 0.923 104 Q CB 1.221 29.956 28.738 -0.004 0.000 1.196 104 Q HN 0.563 nan 8.270 nan 0.000 0.416 105 V N 2.519 122.427 119.914 -0.010 0.000 2.588 105 V HA -0.008 4.112 4.120 -0.000 0.000 0.329 105 V C 1.303 177.387 176.094 -0.018 0.000 1.688 105 V CA 0.330 62.621 62.300 -0.015 0.000 1.686 105 V CB -0.892 30.923 31.823 -0.013 0.000 1.383 105 V HN 0.879 nan 8.190 nan 0.000 0.492 106 K N 0.767 121.157 120.400 -0.018 0.000 2.334 106 K HA -0.214 4.106 4.320 -0.000 0.000 0.204 106 K C 0.818 177.405 176.600 -0.021 0.000 1.043 106 K CA 1.628 57.904 56.287 -0.018 0.000 0.933 106 K CB -0.042 32.448 32.500 -0.018 0.000 0.734 106 K HN 0.789 nan 8.250 nan 0.000 0.479 107 S N -1.890 113.793 115.700 -0.028 0.000 2.633 107 S HA 0.469 4.939 4.470 -0.000 0.000 0.271 107 S C -1.976 172.602 174.600 -0.037 0.000 1.112 107 S CA -1.017 57.165 58.200 -0.030 0.000 0.828 107 S CB 0.717 63.897 63.200 -0.033 0.000 1.086 107 S HN 0.129 nan 8.310 nan 0.000 0.461 108 I N 2.200 122.751 120.570 -0.032 0.000 2.607 108 I HA 0.655 4.825 4.170 -0.000 0.000 0.290 108 I C -1.228 174.872 176.117 -0.028 0.000 1.129 108 I CA -0.743 60.537 61.300 -0.033 0.000 1.042 108 I CB 2.154 40.141 38.000 -0.022 0.000 1.242 108 I HN 0.445 nan 8.210 nan 0.000 0.421 109 V N 3.314 123.208 119.914 -0.033 0.000 3.012 109 V HA 0.312 4.432 4.120 -0.000 0.000 0.307 109 V C -1.333 174.758 176.094 -0.005 0.000 1.166 109 V CA -0.609 61.680 62.300 -0.019 0.000 0.974 109 V CB 2.617 34.426 31.823 -0.023 0.000 1.040 109 V HN 0.736 nan 8.190 nan 0.000 0.428 110 D N 1.678 122.083 120.400 0.010 0.000 2.473 110 D HA 0.322 4.962 4.640 -0.000 0.000 0.226 110 D C -0.174 176.149 176.300 0.039 0.000 1.089 110 D CA -0.103 53.911 54.000 0.024 0.000 0.883 110 D CB 0.999 41.811 40.800 0.020 0.000 1.029 110 D HN 0.559 nan 8.370 nan 0.000 0.517 111 D N 2.733 123.168 120.400 0.058 0.000 2.561 111 D HA 0.049 4.689 4.640 -0.000 0.000 0.232 111 D C -0.332 176.018 176.300 0.084 0.000 1.198 111 D CA -0.219 53.825 54.000 0.074 0.000 0.826 111 D CB -0.138 40.720 40.800 0.097 0.000 0.992 111 D HN 0.219 nan 8.370 nan 0.000 0.490 112 T N 3.174 117.772 114.554 0.073 0.000 2.905 112 T HA 0.083 4.433 4.350 -0.000 0.000 0.299 112 T C -2.174 172.571 174.700 0.075 0.000 1.024 112 T CA -0.576 61.570 62.100 0.076 0.000 1.151 112 T CB 0.889 69.792 68.868 0.060 0.000 0.987 112 T HN 0.266 nan 8.240 nan 0.000 0.535 113 P HA 0.368 nan 4.420 nan 0.000 0.276 113 P C -1.072 176.263 177.300 0.058 0.000 1.235 113 P CA -0.330 62.806 63.100 0.060 0.000 0.772 113 P CB 0.966 32.700 31.700 0.058 0.000 0.871 114 V N 5.630 125.573 119.914 0.047 0.000 2.668 114 V HA 0.424 4.544 4.120 -0.000 0.000 0.304 114 V C -2.359 173.747 176.094 0.020 0.000 1.071 114 V CA -1.848 60.488 62.300 0.061 0.000 0.894 114 V CB 2.165 34.047 31.823 0.099 0.000 1.008 114 V HN 0.586 nan 8.190 nan 0.000 0.425 115 P HA 0.467 nan 4.420 nan 0.000 0.281 115 P C -0.942 176.404 177.300 0.076 0.000 1.249 115 P CA -0.293 62.771 63.100 -0.059 0.000 0.810 115 P CB 0.775 32.462 31.700 -0.022 0.000 1.008 116 H N 1.111 120.190 119.070 0.016 0.000 2.595 116 H HA 0.269 4.825 4.556 -0.000 0.000 0.264 116 H C -0.087 175.248 175.328 0.013 0.000 1.503 116 H CA -0.621 55.435 56.048 0.015 0.000 1.142 116 H CB -1.395 28.374 29.762 0.012 0.000 1.554 116 H HN 0.568 nan 8.280 nan 0.000 0.501 117 N N -0.048 118.718 118.700 0.110 0.000 2.890 117 N HA -0.116 4.624 4.740 -0.000 0.000 0.257 117 N C 0.889 176.421 175.510 0.037 0.000 1.111 117 N CA 0.095 53.183 53.050 0.063 0.000 0.669 117 N CB -0.555 37.968 38.487 0.060 0.000 0.950 117 N HN 0.638 nan 8.380 nan 0.000 0.568 118 G N -0.072 108.739 108.800 0.018 0.000 3.056 118 G HA2 0.207 4.167 3.960 -0.000 0.000 0.175 118 G HA3 0.207 4.167 3.960 -0.000 0.000 0.175 118 G C 0.549 175.447 174.900 -0.004 0.000 1.894 118 G CA 0.530 45.628 45.100 -0.003 0.000 0.910 118 G HN 0.504 nan 8.290 nan 0.000 0.462 119 C N -0.161 119.131 119.300 -0.013 0.000 2.443 119 C HA 0.638 5.097 4.460 -0.000 0.000 0.369 119 C C 0.949 175.931 174.990 -0.014 0.000 1.241 119 C CA -0.910 58.098 59.018 -0.017 0.000 2.413 119 C CB 0.718 28.441 27.740 -0.028 0.000 2.451 119 C HN 0.677 nan 8.230 nan 0.000 0.595 120 R N 1.420 121.912 120.500 -0.014 0.000 2.734 120 R HA 0.330 4.670 4.340 -0.000 0.000 0.266 120 R C -2.373 173.912 176.300 -0.025 0.000 1.044 120 R CA -0.277 55.817 56.100 -0.010 0.000 1.128 120 R CB 0.030 30.324 30.300 -0.009 0.000 1.010 120 R HN 0.556 nan 8.270 nan 0.000 0.461 121 P HA 0.298 nan 4.420 nan 0.000 0.286 121 P C -1.135 176.130 177.300 -0.058 0.000 1.292 121 P CA -0.814 62.256 63.100 -0.050 0.000 0.842 121 P CB 0.760 32.465 31.700 0.009 0.000 1.207 122 K N 0.192 120.513 120.400 -0.132 0.000 2.234 122 K HA 0.023 4.343 4.320 -0.000 0.000 0.251 122 K C 1.260 177.871 176.600 0.019 0.000 1.011 122 K CA 0.013 56.248 56.287 -0.085 0.000 0.889 122 K CB 0.269 32.672 32.500 -0.161 0.000 1.011 122 K HN 0.366 nan 8.250 nan 0.000 0.505 123 K N 1.598 122.018 120.400 0.034 0.000 2.217 123 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 123 K C 1.787 178.447 176.600 0.101 0.000 1.051 123 K CA 1.243 57.563 56.287 0.055 0.000 0.952 123 K CB 0.146 32.665 32.500 0.031 0.000 0.736 123 K HN 0.359 nan 8.250 nan 0.000 0.453 124 K N -0.111 120.385 120.400 0.159 0.000 2.063 124 K HA -0.146 4.173 4.320 -0.000 0.000 0.208 124 K C 1.287 178.033 176.600 0.243 0.000 1.048 124 K CA 1.439 57.853 56.287 0.212 0.000 0.928 124 K CB -0.041 32.657 32.500 0.330 0.000 0.713 124 K HN 0.092 nan 8.250 nan 0.000 0.442 125 F N 0.522 120.440 119.950 -0.054 0.000 2.776 125 F HA 0.174 4.701 4.527 -0.000 0.000 0.300 125 F C 1.680 177.460 175.800 -0.035 0.000 1.116 125 F CA 0.192 58.160 58.000 -0.055 0.000 1.375 125 F CB 0.021 38.988 39.000 -0.055 0.000 1.109 125 F HN -0.116 nan 8.300 nan 0.000 0.585 126 R N 0.471 121.067 120.500 0.160 0.000 2.328 126 R HA -0.024 4.316 4.340 -0.000 0.000 0.200 126 R C 1.664 177.992 176.300 0.046 0.000 0.983 126 R CA 0.051 56.200 56.100 0.082 0.000 1.062 126 R CB -0.090 30.243 30.300 0.055 0.000 0.956 126 R HN 0.106 nan 8.270 nan 0.000 0.479 127 K N 0.613 121.032 120.400 0.032 0.000 2.286 127 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 127 K C 0.806 177.409 176.600 0.005 0.000 1.045 127 K CA 0.684 56.973 56.287 0.002 0.000 0.935 127 K CB -0.088 32.394 32.500 -0.030 0.000 0.737 127 K HN 0.113 nan 8.250 nan 0.000 0.460 128 A N 1.008 123.839 122.820 0.018 0.000 2.309 128 A HA 0.344 4.663 4.320 -0.000 0.000 0.298 128 A C 0.190 177.788 177.584 0.022 0.000 1.165 128 A CA -0.302 51.746 52.037 0.018 0.000 0.821 128 A CB 1.005 20.021 19.000 0.027 0.000 1.102 128 A HN 0.103 nan 8.150 nan 0.000 0.500 129 S N 0.000 115.710 115.700 0.016 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.209 58.200 0.015 0.000 1.107 129 S CB 0.000 63.206 63.200 0.010 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517