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 3ms0_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 0.000 176.706 176.600 0.177 0.000 0.988 11 K CA 0.000 56.403 56.287 0.193 0.000 0.838 11 K CB 0.000 32.562 32.500 0.103 0.000 1.064 12 R N 1.932 122.521 120.500 0.148 0.000 2.459 12 R HA 0.236 4.576 4.340 -0.000 0.000 0.281 12 R C -0.895 175.500 176.300 0.159 0.000 1.050 12 R CA -0.179 55.989 56.100 0.112 0.000 1.055 12 R CB 0.845 31.188 30.300 0.071 0.000 1.045 12 R HN -0.111 nan 8.270 nan 0.000 0.495 13 Q N 1.874 121.737 119.800 0.104 0.000 2.274 13 Q HA 0.331 4.671 4.340 -0.000 0.000 0.256 13 Q C -1.065 174.978 176.000 0.073 0.000 0.927 13 Q CA -0.402 55.464 55.803 0.106 0.000 0.939 13 Q CB 2.001 30.767 28.738 0.047 0.000 1.201 13 Q HN 0.453 nan 8.270 nan 0.000 0.426 14 V N -1.005 118.955 119.914 0.076 0.000 2.733 14 V HA 0.801 4.921 4.120 -0.000 0.000 0.306 14 V C 0.390 176.509 176.094 0.041 0.000 1.084 14 V CA -0.501 61.828 62.300 0.048 0.000 0.905 14 V CB 1.539 33.387 31.823 0.042 0.000 1.010 14 V HN 0.747 nan 8.190 nan 0.000 0.424 15 A N 2.835 125.672 122.820 0.028 0.000 1.898 15 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 15 A C 1.586 179.180 177.584 0.016 0.000 1.181 15 A CA 1.736 53.785 52.037 0.021 0.000 0.620 15 A CB -0.418 18.591 19.000 0.015 0.000 0.819 15 A HN 1.264 nan 8.150 nan 0.000 0.442 16 S N -0.529 115.179 115.700 0.014 0.000 2.510 16 S HA 0.497 4.966 4.470 -0.000 0.000 0.279 16 S C 0.279 174.883 174.600 0.007 0.000 1.284 16 S CA 0.102 58.306 58.200 0.007 0.000 1.059 16 S CB 0.334 63.538 63.200 0.006 0.000 0.901 16 S HN 0.795 nan 8.310 nan 0.000 0.491 17 G N 2.959 111.757 108.800 -0.003 0.000 2.949 17 G HA2 0.723 4.683 3.960 -0.000 0.000 0.285 17 G HA3 0.723 4.683 3.960 -0.000 0.000 0.285 17 G C -1.384 173.498 174.900 -0.030 0.000 1.395 17 G CA -0.903 44.192 45.100 -0.007 0.000 0.901 17 G HN 0.765 nan 8.290 nan 0.000 0.519 18 R N -1.029 119.447 120.500 -0.041 0.000 2.522 18 R HA 0.591 4.931 4.340 -0.000 0.000 0.273 18 R C -1.367 174.861 176.300 -0.120 0.000 1.133 18 R CA -0.498 55.537 56.100 -0.108 0.000 0.969 18 R CB 1.654 31.878 30.300 -0.127 0.000 1.235 18 R HN 0.921 nan 8.270 nan 0.000 0.433 19 A N 4.455 127.171 122.820 -0.173 0.000 2.273 19 A HA 0.496 4.816 4.320 -0.000 0.000 0.315 19 A C -1.518 175.955 177.584 -0.184 0.000 1.256 19 A CA -0.410 51.565 52.037 -0.103 0.000 0.851 19 A CB 0.365 19.336 19.000 -0.049 0.000 1.172 19 A HN 0.670 nan 8.150 nan 0.000 0.508 20 Y N 1.714 122.031 120.300 0.028 0.000 2.323 20 Y HA 0.549 5.099 4.550 -0.000 0.000 0.331 20 Y C -0.082 175.847 175.900 0.049 0.000 1.092 20 Y CA -0.154 57.966 58.100 0.034 0.000 1.150 20 Y CB 1.571 40.047 38.460 0.028 0.000 1.200 20 Y HN 0.519 nan 8.280 nan 0.000 0.472 21 I N 2.612 123.310 120.570 0.212 0.000 2.465 21 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 21 I C -0.925 175.298 176.117 0.176 0.000 1.014 21 I CA -0.658 60.733 61.300 0.151 0.000 1.093 21 I CB 1.589 39.633 38.000 0.073 0.000 1.267 21 I HN 0.526 nan 8.210 nan 0.000 0.431 22 H N 5.178 124.277 119.070 0.048 0.000 2.736 22 H HA 0.748 5.304 4.556 -0.000 0.000 0.271 22 H C -0.656 174.671 175.328 -0.001 0.000 1.184 22 H CA -0.548 55.513 56.048 0.020 0.000 1.378 22 H CB 0.997 30.764 29.762 0.008 0.000 1.428 22 H HN 0.693 nan 8.280 nan 0.000 0.500 23 A N 4.160 126.851 122.820 -0.215 0.000 2.343 23 A HA 0.430 4.750 4.320 -0.000 0.000 0.305 23 A C 0.323 177.714 177.584 -0.322 0.000 1.308 23 A CA -0.095 51.819 52.037 -0.204 0.000 0.949 23 A CB 0.160 19.054 19.000 -0.176 0.000 1.148 23 A HN 0.626 nan 8.150 nan 0.000 0.545 24 S N 1.224 116.797 115.700 -0.211 0.000 2.623 24 S HA 0.625 5.094 4.470 -0.000 0.000 0.287 24 S C 0.450 174.882 174.600 -0.279 0.000 1.123 24 S CA -0.183 57.920 58.200 -0.162 0.000 1.016 24 S CB 0.333 63.578 63.200 0.075 0.000 1.233 24 S HN 0.571 nan 8.310 nan 0.000 0.512 25 Y N 0.033 120.357 120.300 0.040 0.000 2.535 25 Y HA 0.366 4.916 4.550 -0.000 0.000 0.264 25 Y C 1.643 177.565 175.900 0.037 0.000 1.087 25 Y CA -0.140 57.981 58.100 0.036 0.000 1.285 25 Y CB -0.184 38.303 38.460 0.045 0.000 1.200 25 Y HN 0.457 nan 8.280 nan 0.000 0.514 26 N N -0.118 118.708 118.700 0.209 0.000 2.299 26 N HA 0.088 4.828 4.740 -0.000 0.000 0.187 26 N C -0.123 175.448 175.510 0.103 0.000 1.099 26 N CA 0.277 53.408 53.050 0.135 0.000 0.867 26 N CB 0.311 38.875 38.487 0.129 0.000 0.974 26 N HN 0.226 nan 8.380 nan 0.000 0.477 27 N N -1.758 116.999 118.700 0.094 0.000 3.465 27 N HA 0.262 5.002 4.740 -0.000 0.000 0.244 27 N C -2.094 173.454 175.510 0.063 0.000 1.454 27 N CA -0.336 52.764 53.050 0.084 0.000 0.865 27 N CB 0.625 39.174 38.487 0.103 0.000 1.439 27 N HN -0.166 nan 8.380 nan 0.000 0.480 28 T N 0.813 115.412 114.554 0.075 0.000 3.295 28 T HA 0.587 4.937 4.350 -0.000 0.000 0.331 28 T C -1.105 173.658 174.700 0.106 0.000 1.142 28 T CA -0.386 61.755 62.100 0.068 0.000 1.078 28 T CB 0.416 69.296 68.868 0.020 0.000 1.150 28 T HN 0.598 nan 8.240 nan 0.000 0.465 29 I N 1.439 122.094 120.570 0.141 0.000 2.750 29 I HA 0.965 5.135 4.170 -0.000 0.000 0.308 29 I C -0.607 175.604 176.117 0.156 0.000 1.016 29 I CA -1.237 60.157 61.300 0.156 0.000 1.098 29 I CB 1.890 39.970 38.000 0.132 0.000 1.279 29 I HN 0.464 nan 8.210 nan 0.000 0.454 30 V N 0.423 120.439 119.914 0.171 0.000 2.888 30 V HA 0.856 4.976 4.120 -0.000 0.000 0.309 30 V C -0.610 175.603 176.094 0.199 0.000 1.114 30 V CA -0.258 62.138 62.300 0.159 0.000 0.940 30 V CB 1.060 32.948 31.823 0.109 0.000 1.021 30 V HN 1.136 nan 8.190 nan 0.000 0.426 31 T N 4.751 119.425 114.554 0.200 0.000 2.971 31 T HA 0.696 5.046 4.350 -0.000 0.000 0.304 31 T C -0.909 173.901 174.700 0.183 0.000 1.038 31 T CA -0.484 61.747 62.100 0.218 0.000 1.007 31 T CB 1.179 70.166 68.868 0.199 0.000 1.055 31 T HN 0.728 nan 8.240 nan 0.000 0.451 32 I N 3.463 124.108 120.570 0.125 0.000 2.577 32 I HA 0.628 4.798 4.170 -0.000 0.000 0.300 32 I C 0.792 176.956 176.117 0.079 0.000 0.990 32 I CA -0.418 60.926 61.300 0.072 0.000 1.283 32 I CB 1.331 39.340 38.000 0.016 0.000 1.411 32 I HN 0.756 nan 8.210 nan 0.000 0.515 33 T N 2.783 117.377 114.554 0.066 0.000 2.885 33 T HA 0.312 4.662 4.350 -0.000 0.000 0.322 33 T C -1.139 173.586 174.700 0.042 0.000 1.387 33 T CA -0.746 61.397 62.100 0.071 0.000 1.041 33 T CB 1.287 70.252 68.868 0.161 0.000 1.287 33 T HN 0.704 nan 8.240 nan 0.000 0.491 34 D N 3.188 123.608 120.400 0.033 0.000 2.363 34 D HA 0.235 4.875 4.640 -0.000 0.000 0.240 34 D C -1.722 174.597 176.300 0.032 0.000 1.236 34 D CA -1.617 52.399 54.000 0.026 0.000 0.927 34 D CB -0.179 40.636 40.800 0.025 0.000 1.150 34 D HN 0.251 nan 8.370 nan 0.000 0.458 35 P HA -0.103 nan 4.420 nan 0.000 0.223 35 P C 0.358 177.677 177.300 0.031 0.000 1.144 35 P CA 1.081 64.193 63.100 0.020 0.000 0.783 35 P CB 0.172 31.880 31.700 0.014 0.000 0.771 36 D N -1.386 119.035 120.400 0.034 0.000 2.085 36 D HA 0.021 4.661 4.640 -0.000 0.000 0.199 36 D C 1.888 178.217 176.300 0.049 0.000 0.981 36 D CA 1.998 56.019 54.000 0.034 0.000 0.834 36 D CB -0.651 40.165 40.800 0.027 0.000 0.992 36 D HN 0.245 nan 8.370 nan 0.000 0.457 37 G N -0.708 108.128 108.800 0.061 0.000 3.578 37 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.220 37 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.220 37 G C -0.295 174.638 174.900 0.056 0.000 0.933 37 G CA -0.578 44.572 45.100 0.082 0.000 0.847 37 G HN 0.247 nan 8.290 nan 0.000 0.612 38 N N 2.660 121.382 118.700 0.036 0.000 2.470 38 N HA 0.430 5.170 4.740 -0.000 0.000 0.268 38 N C -2.666 172.859 175.510 0.025 0.000 1.136 38 N CA -1.286 51.775 53.050 0.019 0.000 0.961 38 N CB 1.433 39.927 38.487 0.012 0.000 1.067 38 N HN 0.097 nan 8.380 nan 0.000 0.468 39 P HA 0.013 nan 4.420 nan 0.000 0.270 39 P C 0.175 177.471 177.300 -0.006 0.000 1.227 39 P CA 0.029 63.148 63.100 0.031 0.000 0.788 39 P CB 0.859 32.580 31.700 0.034 0.000 0.926 40 I N -2.122 118.428 120.570 -0.033 0.000 4.399 40 I HA 0.187 4.356 4.170 -0.000 0.000 0.301 40 I C 0.352 176.340 176.117 -0.216 0.000 1.198 40 I CA 0.886 62.074 61.300 -0.186 0.000 1.315 40 I CB -0.014 37.832 38.000 -0.258 0.000 1.452 40 I HN 0.263 nan 8.210 nan 0.000 0.457 41 T N 2.623 117.131 114.554 -0.078 0.000 2.886 41 T HA 0.452 4.802 4.350 -0.000 0.000 0.330 41 T C -1.839 172.910 174.700 0.082 0.000 1.488 41 T CA -0.567 61.490 62.100 -0.072 0.000 1.054 41 T CB 2.551 71.316 68.868 -0.171 0.000 1.348 41 T HN 0.288 nan 8.240 nan 0.000 0.489 42 W N 0.238 121.516 121.300 -0.037 0.000 3.038 42 W HA 0.874 5.534 4.660 0.000 0.000 0.347 42 W C -1.022 175.491 176.519 -0.010 0.000 1.219 42 W CA -1.064 56.271 57.345 -0.017 0.000 1.142 42 W CB 1.075 30.524 29.460 -0.018 0.000 1.484 42 W HN 0.824 nan 8.180 nan 0.000 0.586 43 S N 0.401 116.297 115.700 0.326 0.000 2.627 43 S HA 0.682 5.152 4.470 -0.000 0.000 0.268 43 S C -1.039 173.714 174.600 0.254 0.000 1.130 43 S CA 0.237 58.522 58.200 0.142 0.000 0.819 43 S CB 0.978 64.160 63.200 -0.031 0.000 1.100 43 S HN 1.294 nan 8.310 nan 0.000 0.465 44 S N 0.385 116.191 115.700 0.176 0.000 2.671 44 S HA 0.572 5.042 4.470 -0.000 0.000 0.270 44 S C 1.087 175.757 174.600 0.118 0.000 1.166 44 S CA -0.129 58.167 58.200 0.160 0.000 0.868 44 S CB 0.316 63.641 63.200 0.209 0.000 1.190 44 S HN 1.493 nan 8.310 nan 0.000 0.494 45 G N 0.596 109.474 108.800 0.130 0.000 2.446 45 G HA2 0.119 4.079 3.960 -0.000 0.000 0.217 45 G HA3 0.119 4.079 3.960 -0.000 0.000 0.217 45 G C 1.366 176.363 174.900 0.161 0.000 1.168 45 G CA 1.062 46.263 45.100 0.168 0.000 0.771 45 G HN 1.353 nan 8.290 nan 0.000 0.551 46 G N 0.200 109.087 108.800 0.145 0.000 2.422 46 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 46 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 46 G C 1.758 176.701 174.900 0.071 0.000 1.140 46 G CA 1.083 46.253 45.100 0.116 0.000 0.775 46 G HN 0.331 nan 8.290 nan 0.000 0.545 47 V N 1.688 121.653 119.914 0.085 0.000 2.287 47 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 47 V C 2.796 178.856 176.094 -0.057 0.000 1.053 47 V CA 1.317 63.626 62.300 0.013 0.000 1.027 47 V CB -0.366 31.449 31.823 -0.013 0.000 0.646 47 V HN 0.283 nan 8.190 nan 0.000 0.447 48 I N 0.299 120.828 120.570 -0.068 0.000 2.142 48 I HA 0.023 4.193 4.170 -0.000 0.000 0.240 48 I C 1.408 177.397 176.117 -0.213 0.000 1.078 48 I CA 2.004 63.217 61.300 -0.145 0.000 1.343 48 I CB -1.386 36.512 38.000 -0.169 0.000 1.046 48 I HN 0.543 nan 8.210 nan 0.000 0.405 49 G N -0.049 108.599 108.800 -0.255 0.000 2.525 49 G HA2 0.045 4.005 3.960 -0.000 0.000 0.234 49 G HA3 0.045 4.005 3.960 -0.000 0.000 0.234 49 G C -0.866 173.798 174.900 -0.394 0.000 3.352 49 G CA -0.671 44.270 45.100 -0.265 0.000 0.863 49 G HN 0.194 nan 8.290 nan 0.000 0.529 50 Y N -0.325 119.996 120.300 0.035 0.000 2.715 50 Y HA 0.736 5.286 4.550 -0.000 0.000 0.331 50 Y C 0.105 176.031 175.900 0.043 0.000 1.197 50 Y CA -1.324 56.801 58.100 0.042 0.000 1.079 50 Y CB 2.144 40.632 38.460 0.047 0.000 1.298 50 Y HN 0.101 nan 8.280 nan 0.000 0.477 51 K N 0.419 120.973 120.400 0.258 0.000 2.507 51 K HA 0.475 4.795 4.320 -0.000 0.000 0.251 51 K C 0.123 176.781 176.600 0.096 0.000 0.943 51 K CA -0.081 56.290 56.287 0.141 0.000 0.794 51 K CB 2.134 34.701 32.500 0.112 0.000 1.188 51 K HN 0.867 nan 8.250 nan 0.000 0.428 52 G N 1.940 110.790 108.800 0.083 0.000 2.686 52 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.329 52 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.329 52 G C 1.185 176.117 174.900 0.053 0.000 1.187 52 G CA 1.167 46.305 45.100 0.064 0.000 0.965 52 G HN 0.720 nan 8.290 nan 0.000 0.549 53 S N 0.864 116.583 115.700 0.031 0.000 2.402 53 S HA -0.036 4.434 4.470 -0.000 0.000 0.229 53 S C 2.159 176.742 174.600 -0.029 0.000 1.021 53 S CA 1.705 59.912 58.200 0.013 0.000 0.974 53 S CB -0.237 62.966 63.200 0.005 0.000 0.800 53 S HN 0.706 nan 8.310 nan 0.000 0.484 54 R N 1.913 122.375 120.500 -0.063 0.000 2.127 54 R HA 0.060 4.400 4.340 -0.000 0.000 0.238 54 R C 2.110 178.292 176.300 -0.198 0.000 1.134 54 R CA 1.146 57.104 56.100 -0.237 0.000 0.975 54 R CB -0.568 29.564 30.300 -0.280 0.000 0.865 54 R HN 0.548 nan 8.270 nan 0.000 0.447 55 K N -0.025 120.382 120.400 0.012 0.000 2.097 55 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 55 K C 2.092 178.721 176.600 0.049 0.000 1.050 55 K CA 1.278 57.620 56.287 0.093 0.000 0.938 55 K CB -0.243 32.331 32.500 0.123 0.000 0.718 55 K HN 0.280 nan 8.250 nan 0.000 0.442 56 G N 1.227 110.044 108.800 0.029 0.000 2.559 56 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 56 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 56 G C 0.407 175.307 174.900 0.001 0.000 1.126 56 G CA 0.288 45.401 45.100 0.022 0.000 0.778 56 G HN 0.180 nan 8.290 nan 0.000 0.543 57 T N 2.703 117.246 114.554 -0.020 0.000 2.908 57 T HA 0.174 4.524 4.350 -0.000 0.000 0.301 57 T C -0.870 173.845 174.700 0.025 0.000 1.019 57 T CA -0.584 61.509 62.100 -0.012 0.000 1.152 57 T CB 1.836 70.669 68.868 -0.057 0.000 0.966 57 T HN 0.060 nan 8.240 nan 0.000 0.540 58 P HA -0.135 nan 4.420 nan 0.000 0.221 58 P C 1.203 178.555 177.300 0.087 0.000 1.150 58 P CA 0.957 64.085 63.100 0.046 0.000 0.800 58 P CB 0.012 31.738 31.700 0.043 0.000 0.787 59 Y N 1.580 121.883 120.300 0.006 0.000 2.242 59 Y HA -0.014 4.536 4.550 -0.000 0.000 0.291 59 Y C 2.498 178.443 175.900 0.074 0.000 1.137 59 Y CA 1.473 59.592 58.100 0.031 0.000 1.181 59 Y CB -1.093 37.382 38.460 0.024 0.000 0.989 59 Y HN -0.069 nan 8.280 nan 0.000 0.527 60 A N 0.864 123.652 122.820 -0.053 0.000 1.902 60 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 60 A C 2.451 180.001 177.584 -0.055 0.000 1.181 60 A CA 1.974 53.997 52.037 -0.023 0.000 0.623 60 A CB -1.529 17.566 19.000 0.158 0.000 0.818 60 A HN 0.627 nan 8.150 nan 0.000 0.443 61 A N -0.625 122.184 122.820 -0.019 0.000 1.972 61 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 61 A C 2.203 179.763 177.584 -0.040 0.000 1.169 61 A CA 1.830 53.861 52.037 -0.010 0.000 0.635 61 A CB -0.586 18.417 19.000 0.005 0.000 0.810 61 A HN 0.722 nan 8.150 nan 0.000 0.446 62 Q N -0.188 119.568 119.800 -0.073 0.000 2.050 62 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 62 Q C 2.001 177.927 176.000 -0.123 0.000 0.980 62 Q CA 1.761 57.518 55.803 -0.077 0.000 0.840 62 Q CB -0.270 28.440 28.738 -0.046 0.000 0.898 62 Q HN 0.661 nan 8.270 nan 0.000 0.424 63 L N 0.352 121.430 121.223 -0.242 0.000 2.017 63 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 63 L C 2.701 179.506 176.870 -0.107 0.000 1.073 63 L CA 1.030 55.748 54.840 -0.204 0.000 0.745 63 L CB -0.686 41.196 42.059 -0.295 0.000 0.894 63 L HN 0.336 nan 8.230 nan 0.000 0.432 64 A N 0.070 122.844 122.820 -0.077 0.000 1.933 64 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 64 A C 2.530 180.103 177.584 -0.019 0.000 1.175 64 A CA 1.761 53.779 52.037 -0.032 0.000 0.628 64 A CB -0.684 18.323 19.000 0.013 0.000 0.814 64 A HN 0.416 nan 8.150 nan 0.000 0.444 65 A N -0.192 122.618 122.820 -0.018 0.000 1.902 65 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 65 A C 2.156 179.731 177.584 -0.014 0.000 1.181 65 A CA 1.543 53.576 52.037 -0.006 0.000 0.623 65 A CB -0.583 18.415 19.000 -0.004 0.000 0.818 65 A HN 0.488 nan 8.150 nan 0.000 0.443 66 L N -0.713 120.494 121.223 -0.028 0.000 2.109 66 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 66 L C 2.416 179.268 176.870 -0.030 0.000 1.086 66 L CA 1.462 56.287 54.840 -0.025 0.000 0.760 66 L CB -0.567 41.475 42.059 -0.029 0.000 0.910 66 L HN 0.418 nan 8.230 nan 0.000 0.437 67 D N 0.620 120.993 120.400 -0.045 0.000 2.117 67 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 67 D C 2.129 178.395 176.300 -0.057 0.000 0.982 67 D CA 1.363 55.329 54.000 -0.057 0.000 0.828 67 D CB 0.354 41.107 40.800 -0.079 0.000 0.967 67 D HN 0.242 nan 8.370 nan 0.000 0.464 68 A N 0.669 123.463 122.820 -0.044 0.000 1.972 68 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 68 A C 2.315 179.888 177.584 -0.018 0.000 1.169 68 A CA 2.000 54.017 52.037 -0.033 0.000 0.635 68 A CB -0.508 18.496 19.000 0.006 0.000 0.810 68 A HN 0.316 nan 8.150 nan 0.000 0.446 69 A N -0.369 122.444 122.820 -0.012 0.000 1.975 69 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 69 A C 1.996 179.581 177.584 0.001 0.000 1.170 69 A CA 1.873 53.909 52.037 -0.002 0.000 0.656 69 A CB -0.308 18.691 19.000 -0.002 0.000 0.821 69 A HN 0.431 nan 8.150 nan 0.000 0.449 70 K N 0.727 121.122 120.400 -0.009 0.000 2.020 70 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 70 K C 1.766 178.372 176.600 0.009 0.000 1.050 70 K CA 2.210 58.492 56.287 -0.007 0.000 0.929 70 K CB -0.239 32.247 32.500 -0.022 0.000 0.714 70 K HN 0.460 nan 8.250 nan 0.000 0.443 71 K N -0.561 119.842 120.400 0.006 0.000 2.228 71 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 71 K C 2.071 178.742 176.600 0.117 0.000 1.051 71 K CA 0.762 57.078 56.287 0.048 0.000 0.960 71 K CB 0.003 32.502 32.500 -0.001 0.000 0.743 71 K HN 0.213 nan 8.250 nan 0.000 0.458 72 A N 1.561 124.415 122.820 0.056 0.000 1.873 72 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 72 A C 2.109 179.759 177.584 0.110 0.000 1.186 72 A CA 1.305 53.380 52.037 0.063 0.000 0.616 72 A CB -0.433 18.578 19.000 0.018 0.000 0.823 72 A HN 0.155 nan 8.150 nan 0.000 0.442 73 M N -0.378 119.264 119.600 0.070 0.000 2.358 73 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 73 M C 2.348 178.685 176.300 0.062 0.000 1.064 73 M CA 0.950 56.284 55.300 0.056 0.000 1.093 73 M CB -0.347 32.270 32.600 0.029 0.000 1.401 73 M HN 0.520 nan 8.290 nan 0.000 0.440 74 A N -0.393 122.478 122.820 0.084 0.000 1.902 74 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 74 A C 1.309 178.889 177.584 -0.006 0.000 1.181 74 A CA 1.304 53.360 52.037 0.032 0.000 0.623 74 A CB -0.896 18.125 19.000 0.035 0.000 0.818 74 A HN 0.507 nan 8.150 nan 0.000 0.443 75 Y N 0.450 120.744 120.300 -0.009 0.000 2.473 75 Y HA 0.334 4.884 4.550 -0.000 0.000 0.329 75 Y C 1.593 177.492 175.900 -0.002 0.000 1.207 75 Y CA -0.003 58.094 58.100 -0.004 0.000 1.266 75 Y CB -0.803 37.657 38.460 0.000 0.000 1.091 75 Y HN 0.440 nan 8.280 nan 0.000 0.501 76 G N 0.881 109.735 108.800 0.091 0.000 2.333 76 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.296 76 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.296 76 G C -0.065 174.873 174.900 0.063 0.000 1.059 76 G CA 0.050 45.183 45.100 0.056 0.000 1.050 76 G HN 0.260 nan 8.290 nan 0.000 0.508 77 M N -0.490 119.150 119.600 0.067 0.000 2.314 77 M HA 0.638 5.118 4.480 -0.000 0.000 0.342 77 M C 0.894 177.211 176.300 0.028 0.000 1.171 77 M CA 0.148 55.477 55.300 0.047 0.000 1.098 77 M CB 1.173 33.800 32.600 0.046 0.000 1.559 77 M HN 0.420 nan 8.290 nan 0.000 0.459 78 Q N 0.470 120.281 119.800 0.018 0.000 1.678 78 Q HA 0.238 4.578 4.340 -0.000 0.000 0.146 78 Q C -0.397 175.605 176.000 0.004 0.000 0.446 78 Q CA 0.027 55.836 55.803 0.010 0.000 0.743 78 Q CB 0.314 29.058 28.738 0.010 0.000 0.832 78 Q HN 0.759 nan 8.270 nan 0.000 0.227 79 S N 2.558 118.259 115.700 0.001 0.000 3.530 79 S HA 0.357 4.827 4.470 -0.000 0.000 0.279 79 S C 0.287 174.880 174.600 -0.011 0.000 1.280 79 S CA -0.728 57.469 58.200 -0.005 0.000 0.946 79 S CB -0.804 62.393 63.200 -0.004 0.000 1.501 79 S HN 0.273 nan 8.310 nan 0.000 0.498 80 V N -0.302 119.603 119.914 -0.016 0.000 2.732 80 V HA 0.500 4.620 4.120 -0.000 0.000 0.297 80 V C -0.463 175.604 176.094 -0.045 0.000 1.060 80 V CA -0.859 61.424 62.300 -0.028 0.000 1.038 80 V CB 0.648 32.455 31.823 -0.027 0.000 1.003 80 V HN 0.524 nan 8.190 nan 0.000 0.481 81 D N 3.304 123.663 120.400 -0.069 0.000 2.443 81 D HA 0.434 5.074 4.640 -0.000 0.000 0.221 81 D C -0.110 176.106 176.300 -0.140 0.000 1.097 81 D CA -0.123 53.823 54.000 -0.090 0.000 0.865 81 D CB 1.433 42.179 40.800 -0.090 0.000 1.034 81 D HN 0.489 nan 8.370 nan 0.000 0.511 82 V N 3.288 123.137 119.914 -0.108 0.000 2.614 82 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 82 V C 0.633 176.642 176.094 -0.142 0.000 1.049 82 V CA -0.145 62.084 62.300 -0.118 0.000 1.038 82 V CB 0.677 32.462 31.823 -0.063 0.000 0.980 82 V HN 0.409 nan 8.190 nan 0.000 0.481 83 I N 5.545 126.003 120.570 -0.186 0.000 2.563 83 I HA 0.336 4.505 4.170 -0.000 0.000 0.285 83 I C -0.308 175.804 176.117 -0.009 0.000 1.123 83 I CA -0.642 60.580 61.300 -0.130 0.000 1.059 83 I CB 1.980 39.837 38.000 -0.238 0.000 1.229 83 I HN 0.499 nan 8.210 nan 0.000 0.442 84 V N 3.502 123.430 119.914 0.024 0.000 2.997 84 V HA 0.720 4.840 4.120 -0.000 0.000 0.311 84 V C -0.136 176.001 176.094 0.072 0.000 1.066 84 V CA -0.506 61.825 62.300 0.051 0.000 1.039 84 V CB 1.772 33.603 31.823 0.014 0.000 1.081 84 V HN 0.793 nan 8.190 nan 0.000 0.467 85 R N 0.495 121.028 120.500 0.056 0.000 2.643 85 R HA 0.639 4.979 4.340 -0.000 0.000 0.269 85 R C -0.154 176.087 176.300 -0.099 0.000 1.037 85 R CA -0.221 55.898 56.100 0.031 0.000 0.894 85 R CB 1.970 32.348 30.300 0.130 0.000 1.238 85 R HN 1.836 nan 8.270 nan 0.000 0.459 86 G N 1.024 109.756 108.800 -0.112 0.000 2.778 86 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 86 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 86 G C -0.611 174.197 174.900 -0.153 0.000 1.309 86 G CA -0.652 44.342 45.100 -0.178 0.000 0.904 86 G HN 0.445 nan 8.290 nan 0.000 0.593 87 T N 2.719 117.203 114.554 -0.115 0.000 2.997 87 T HA 0.611 4.961 4.350 -0.000 0.000 0.311 87 T C 0.943 175.460 174.700 -0.305 0.000 1.079 87 T CA 0.529 62.556 62.100 -0.121 0.000 0.982 87 T CB 1.015 69.874 68.868 -0.015 0.000 1.032 87 T HN 1.324 nan 8.240 nan 0.000 0.581 88 G N 0.849 109.452 108.800 -0.329 0.000 2.537 88 G HA2 0.598 4.558 3.960 -0.000 0.000 0.308 88 G HA3 0.598 4.558 3.960 -0.000 0.000 0.308 88 G C 0.024 174.776 174.900 -0.247 0.000 1.237 88 G CA -1.087 43.733 45.100 -0.468 0.000 0.968 88 G HN 0.642 nan 8.290 nan 0.000 0.481 89 A N -0.109 122.585 122.820 -0.210 0.000 2.958 89 A HA 0.541 4.861 4.320 -0.000 0.000 0.247 89 A C 1.268 178.816 177.584 -0.059 0.000 1.679 89 A CA 0.618 52.601 52.037 -0.090 0.000 1.345 89 A CB -0.885 18.089 19.000 -0.043 0.000 1.013 89 A HN 1.754 nan 8.150 nan 0.000 0.641 90 G N -0.791 107.970 108.800 -0.064 0.000 3.988 90 G HA2 0.046 4.006 3.960 -0.000 0.000 0.195 90 G HA3 0.046 4.006 3.960 -0.000 0.000 0.195 90 G C 1.020 175.901 174.900 -0.031 0.000 1.060 90 G CA 0.381 45.461 45.100 -0.034 0.000 0.847 90 G HN 0.473 nan 8.290 nan 0.000 0.515 91 R N 1.387 121.859 120.500 -0.047 0.000 2.113 91 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 91 R C 2.374 178.664 176.300 -0.017 0.000 1.129 91 R CA 2.790 58.869 56.100 -0.036 0.000 0.915 91 R CB -0.167 30.108 30.300 -0.043 0.000 0.837 91 R HN 0.288 nan 8.270 nan 0.000 0.430 92 E N 0.475 120.667 120.200 -0.013 0.000 2.153 92 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 92 E C 2.004 178.605 176.600 0.002 0.000 0.988 92 E CA 1.088 57.485 56.400 -0.004 0.000 0.811 92 E CB -0.476 29.223 29.700 -0.002 0.000 0.746 92 E HN 0.373 nan 8.360 nan 0.000 0.466 93 Q N 0.222 120.025 119.800 0.005 0.000 2.119 93 Q HA 0.067 4.407 4.340 -0.000 0.000 0.201 93 Q C 2.204 178.209 176.000 0.009 0.000 0.972 93 Q CA 1.686 57.498 55.803 0.014 0.000 0.847 93 Q CB -0.416 28.337 28.738 0.024 0.000 0.903 93 Q HN 0.453 nan 8.270 nan 0.000 0.433 94 A N 0.477 123.300 122.820 0.004 0.000 1.930 94 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 94 A C 2.121 179.707 177.584 0.004 0.000 1.175 94 A CA 0.994 53.034 52.037 0.005 0.000 0.627 94 A CB -0.532 18.474 19.000 0.010 0.000 0.815 94 A HN 0.333 nan 8.150 nan 0.000 0.443 95 I N -1.051 119.520 120.570 0.002 0.000 2.163 95 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 95 I C 2.653 178.771 176.117 0.001 0.000 1.081 95 I CA 0.928 62.227 61.300 -0.001 0.000 1.353 95 I CB -0.417 37.581 38.000 -0.003 0.000 1.054 95 I HN 0.180 nan 8.210 nan 0.000 0.407 96 R N 1.295 121.798 120.500 0.005 0.000 2.091 96 R HA -0.121 4.218 4.340 -0.000 0.000 0.238 96 R C 2.362 178.668 176.300 0.010 0.000 1.136 96 R CA 1.661 57.766 56.100 0.008 0.000 0.959 96 R CB -1.130 29.178 30.300 0.014 0.000 0.856 96 R HN 0.406 nan 8.270 nan 0.000 0.437 97 A N 1.209 124.035 122.820 0.010 0.000 1.978 97 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 97 A C 2.386 179.972 177.584 0.004 0.000 1.170 97 A CA 1.119 53.161 52.037 0.008 0.000 0.636 97 A CB -0.516 18.485 19.000 0.002 0.000 0.810 97 A HN 0.204 nan 8.150 nan 0.000 0.448 98 L N -0.761 120.463 121.223 0.002 0.000 2.156 98 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 98 L C 2.796 179.665 176.870 -0.000 0.000 1.095 98 L CA 0.864 55.704 54.840 -0.001 0.000 0.770 98 L CB -0.482 41.575 42.059 -0.004 0.000 0.914 98 L HN 0.378 nan 8.230 nan 0.000 0.439 99 Q N 0.121 119.921 119.800 0.001 0.000 2.046 99 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 99 Q C 2.420 178.422 176.000 0.004 0.000 0.975 99 Q CA 1.809 57.613 55.803 0.002 0.000 0.836 99 Q CB -0.479 28.260 28.738 0.003 0.000 0.896 99 Q HN 0.511 nan 8.270 nan 0.000 0.428 100 A N 1.347 124.171 122.820 0.006 0.000 2.067 100 A HA -0.096 4.223 4.320 -0.000 0.000 0.217 100 A C 2.342 179.930 177.584 0.007 0.000 1.156 100 A CA 1.455 53.497 52.037 0.008 0.000 0.683 100 A CB -0.440 18.568 19.000 0.013 0.000 0.808 100 A HN 0.454 nan 8.150 nan 0.000 0.455 101 S N -1.086 114.617 115.700 0.005 0.000 2.419 101 S HA 0.247 4.717 4.470 -0.000 0.000 0.233 101 S C 1.383 175.985 174.600 0.003 0.000 1.016 101 S CA 1.256 59.458 58.200 0.003 0.000 0.974 101 S CB -0.642 62.559 63.200 0.001 0.000 0.786 101 S HN 1.994 nan 8.310 nan 0.000 0.492 102 G N 0.806 109.608 108.800 0.003 0.000 2.427 102 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.193 102 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.193 102 G C -0.615 174.287 174.900 0.003 0.000 1.086 102 G CA -0.170 44.932 45.100 0.003 0.000 0.818 102 G HN 0.392 nan 8.290 nan 0.000 0.490 103 L N 0.180 121.404 121.223 0.001 0.000 2.406 103 L HA 0.458 4.798 4.340 -0.000 0.000 0.272 103 L C 0.556 177.425 176.870 -0.003 0.000 0.980 103 L CA -0.856 53.984 54.840 0.000 0.000 0.831 103 L CB 1.772 43.831 42.059 -0.000 0.000 1.253 103 L HN 0.462 nan 8.230 nan 0.000 0.406 104 Q N 2.712 122.510 119.800 -0.003 0.000 2.337 104 Q HA 0.173 4.513 4.340 -0.000 0.000 0.255 104 Q C -0.031 175.963 176.000 -0.009 0.000 1.205 104 Q CA -0.324 55.477 55.803 -0.005 0.000 0.902 104 Q CB 0.472 29.209 28.738 -0.003 0.000 1.433 104 Q HN 0.523 nan 8.270 nan 0.000 0.471 105 V N 2.478 122.385 119.914 -0.011 0.000 2.393 105 V HA -0.028 4.092 4.120 -0.000 0.000 0.257 105 V C 1.247 177.331 176.094 -0.018 0.000 1.040 105 V CA 0.147 62.436 62.300 -0.017 0.000 1.097 105 V CB 0.480 32.293 31.823 -0.017 0.000 1.101 105 V HN 0.807 nan 8.190 nan 0.000 0.479 106 K N 3.850 124.237 120.400 -0.021 0.000 2.113 106 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 106 K C 0.712 177.300 176.600 -0.020 0.000 1.047 106 K CA 1.646 57.922 56.287 -0.019 0.000 0.928 106 K CB 0.072 32.560 32.500 -0.021 0.000 0.716 106 K HN 1.104 nan 8.250 nan 0.000 0.446 107 S N -1.426 114.258 115.700 -0.026 0.000 2.622 107 S HA 0.374 4.844 4.470 -0.000 0.000 0.275 107 S C -0.965 173.615 174.600 -0.033 0.000 1.112 107 S CA -1.196 56.989 58.200 -0.025 0.000 0.837 107 S CB 0.727 63.913 63.200 -0.024 0.000 1.082 107 S HN 0.112 nan 8.310 nan 0.000 0.456 108 I N 1.823 122.377 120.570 -0.027 0.000 2.382 108 I HA 0.586 4.756 4.170 -0.000 0.000 0.286 108 I C -0.821 175.281 176.117 -0.024 0.000 1.002 108 I CA -0.950 60.332 61.300 -0.029 0.000 1.135 108 I CB 1.705 39.693 38.000 -0.020 0.000 1.288 108 I HN 0.516 nan 8.210 nan 0.000 0.448 109 V N 3.872 123.767 119.914 -0.032 0.000 2.881 109 V HA 0.481 4.601 4.120 -0.000 0.000 0.316 109 V C -0.739 175.352 176.094 -0.005 0.000 1.070 109 V CA -0.568 61.721 62.300 -0.018 0.000 0.976 109 V CB 2.425 34.235 31.823 -0.022 0.000 1.038 109 V HN 0.661 nan 8.190 nan 0.000 0.446 110 D N 1.166 121.571 120.400 0.009 0.000 2.593 110 D HA 0.415 5.055 4.640 -0.000 0.000 0.251 110 D C -0.906 175.413 176.300 0.032 0.000 1.140 110 D CA -0.244 53.767 54.000 0.019 0.000 0.855 110 D CB 1.868 42.675 40.800 0.012 0.000 1.267 110 D HN 0.560 nan 8.370 nan 0.000 0.532 111 D N 2.683 123.112 120.400 0.049 0.000 2.895 111 D HA 0.120 4.760 4.640 -0.000 0.000 0.350 111 D C -0.651 175.679 176.300 0.050 0.000 1.389 111 D CA -0.262 53.772 54.000 0.057 0.000 0.812 111 D CB 0.217 41.068 40.800 0.085 0.000 1.164 111 D HN 0.215 nan 8.370 nan 0.000 0.455 112 T N 3.422 117.996 114.554 0.032 0.000 2.831 112 T HA 0.111 4.461 4.350 -0.000 0.000 0.291 112 T C -2.183 172.526 174.700 0.015 0.000 0.981 112 T CA -0.552 61.559 62.100 0.018 0.000 1.174 112 T CB 0.804 69.675 68.868 0.005 0.000 0.929 112 T HN 0.223 nan 8.240 nan 0.000 0.532 113 P HA 0.190 nan 4.420 nan 0.000 0.266 113 P C -0.779 176.507 177.300 -0.024 0.000 1.215 113 P CA -0.119 62.976 63.100 -0.009 0.000 0.763 113 P CB 0.580 32.277 31.700 -0.006 0.000 0.806 114 V N 6.149 126.036 119.914 -0.045 0.000 2.488 114 V HA 0.396 4.516 4.120 -0.000 0.000 0.293 114 V C -2.394 173.616 176.094 -0.141 0.000 1.027 114 V CA -1.956 60.314 62.300 -0.051 0.000 0.862 114 V CB 1.736 33.558 31.823 -0.003 0.000 1.008 114 V HN 0.475 nan 8.190 nan 0.000 0.428 115 P HA 0.422 nan 4.420 nan 0.000 0.278 115 P C -0.449 176.749 177.300 -0.170 0.000 1.238 115 P CA -0.194 62.766 63.100 -0.233 0.000 0.794 115 P CB 0.595 32.223 31.700 -0.119 0.000 0.955 116 H N 1.604 120.675 119.070 0.002 0.000 2.989 116 H HA 0.099 4.655 4.556 -0.000 0.000 0.284 116 H C 0.539 175.869 175.328 0.003 0.000 1.440 116 H CA -0.084 55.966 56.048 0.003 0.000 1.209 116 H CB -1.431 28.332 29.762 0.003 0.000 1.453 116 H HN 0.661 nan 8.280 nan 0.000 0.550 117 N N 0.062 118.801 118.700 0.064 0.000 2.522 117 N HA -0.163 4.577 4.740 -0.000 0.000 0.281 117 N C 0.353 175.881 175.510 0.030 0.000 1.267 117 N CA 0.278 53.352 53.050 0.040 0.000 0.675 117 N CB -0.632 37.883 38.487 0.047 0.000 0.890 117 N HN 0.649 nan 8.380 nan 0.000 0.542 118 G N 1.564 110.367 108.800 0.006 0.000 2.604 118 G HA2 0.129 4.089 3.960 -0.000 0.000 0.202 118 G HA3 0.129 4.089 3.960 -0.000 0.000 0.202 118 G C 0.083 174.978 174.900 -0.008 0.000 1.212 118 G CA 0.413 45.514 45.100 0.001 0.000 0.627 118 G HN 0.596 nan 8.290 nan 0.000 0.850 119 C N 2.211 121.499 119.300 -0.021 0.000 2.536 119 C HA 0.677 5.137 4.460 -0.000 0.000 0.396 119 C C 0.818 175.795 174.990 -0.020 0.000 1.279 119 C CA -0.738 58.266 59.018 -0.024 0.000 2.148 119 C CB 0.149 27.866 27.740 -0.037 0.000 2.584 119 C HN 0.415 nan 8.230 nan 0.000 0.579 120 R N 4.908 125.399 120.500 -0.015 0.000 2.210 120 R HA 0.343 4.683 4.340 -0.000 0.000 0.338 120 R C -1.834 174.458 176.300 -0.014 0.000 1.062 120 R CA -0.751 55.345 56.100 -0.008 0.000 0.902 120 R CB 0.420 30.720 30.300 -0.001 0.000 1.050 120 R HN 0.649 nan 8.270 nan 0.000 0.461 121 P HA 0.044 nan 4.420 nan 0.000 0.280 121 P C -0.607 176.701 177.300 0.014 0.000 1.278 121 P CA -0.373 62.710 63.100 -0.029 0.000 0.787 121 P CB 0.527 32.213 31.700 -0.023 0.000 1.163 122 K N 0.377 120.799 120.400 0.036 0.000 2.286 122 K HA -0.012 4.308 4.320 -0.000 0.000 0.256 122 K C 1.336 178.000 176.600 0.107 0.000 0.999 122 K CA -0.276 56.064 56.287 0.089 0.000 0.908 122 K CB 0.252 32.849 32.500 0.160 0.000 0.981 122 K HN 0.321 nan 8.250 nan 0.000 0.500 123 K N 2.097 122.541 120.400 0.074 0.000 2.209 123 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 123 K C 1.595 178.224 176.600 0.048 0.000 1.048 123 K CA 1.553 57.869 56.287 0.050 0.000 0.940 123 K CB 0.134 32.651 32.500 0.028 0.000 0.729 123 K HN 0.401 nan 8.250 nan 0.000 0.451 124 K N 0.041 120.482 120.400 0.069 0.000 2.007 124 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 124 K C 1.869 178.432 176.600 -0.063 0.000 1.047 124 K CA 1.045 57.324 56.287 -0.014 0.000 0.937 124 K CB -0.235 32.239 32.500 -0.043 0.000 0.718 124 K HN 0.050 nan 8.250 nan 0.000 0.438 125 F N 1.510 121.433 119.950 -0.045 0.000 2.722 125 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 125 F C 1.148 176.929 175.800 -0.032 0.000 1.175 125 F CA 0.358 58.329 58.000 -0.049 0.000 1.462 125 F CB -0.151 38.821 39.000 -0.047 0.000 1.111 125 F HN -0.128 nan 8.300 nan 0.000 0.592 126 R N 1.586 122.155 120.500 0.115 0.000 2.459 126 R HA 0.012 4.352 4.340 -0.000 0.000 0.301 126 R C 0.886 177.205 176.300 0.031 0.000 1.286 126 R CA 0.170 56.310 56.100 0.067 0.000 1.046 126 R CB 0.043 30.371 30.300 0.047 0.000 1.071 126 R HN 0.052 nan 8.270 nan 0.000 0.512 127 K N 1.605 122.026 120.400 0.034 0.000 2.424 127 K HA 0.149 4.469 4.320 -0.000 0.000 0.198 127 K C 0.302 176.913 176.600 0.019 0.000 1.190 127 K CA 0.229 56.525 56.287 0.015 0.000 0.935 127 K CB 0.655 33.160 32.500 0.009 0.000 1.087 127 K HN 0.464 nan 8.250 nan 0.000 0.524 128 A N 2.124 124.961 122.820 0.029 0.000 2.524 128 A HA 0.293 4.613 4.320 -0.000 0.000 0.250 128 A C 0.317 177.913 177.584 0.019 0.000 1.078 128 A CA 0.604 52.656 52.037 0.025 0.000 0.761 128 A CB 0.142 19.160 19.000 0.030 0.000 1.012 128 A HN 0.170 nan 8.150 nan 0.000 0.500 129 S N 0.000 115.709 115.700 0.015 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.207 58.200 0.011 0.000 1.107 129 S CB 0.000 63.205 63.200 0.009 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517