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 2wh3_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 0.000 176.578 176.600 -0.037 0.000 0.988 11 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 11 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 12 R N 1.426 121.910 120.500 -0.027 0.000 2.795 12 R HA 0.410 4.750 4.340 -0.000 0.000 0.275 12 R C -1.530 174.767 176.300 -0.005 0.000 0.981 12 R CA -0.295 55.804 56.100 -0.003 0.000 0.917 12 R CB 2.158 32.481 30.300 0.038 0.000 1.202 12 R HN 0.103 nan 8.270 nan 0.000 0.469 13 Q N 1.493 121.300 119.800 0.013 0.000 2.377 13 Q HA 0.474 4.814 4.340 -0.000 0.000 0.279 13 Q C -1.604 174.434 176.000 0.063 0.000 1.049 13 Q CA -1.035 54.796 55.803 0.047 0.000 0.825 13 Q CB 3.128 31.846 28.738 -0.034 0.000 1.401 13 Q HN 0.512 nan 8.270 nan 0.000 0.404 14 V N -2.319 117.653 119.914 0.096 0.000 2.932 14 V HA 0.819 4.939 4.120 -0.000 0.000 0.307 14 V C -0.132 176.004 176.094 0.070 0.000 1.147 14 V CA -0.351 61.990 62.300 0.069 0.000 0.951 14 V CB 1.418 33.279 31.823 0.065 0.000 1.031 14 V HN 0.924 nan 8.190 nan 0.000 0.426 15 A N 2.010 124.859 122.820 0.049 0.000 1.984 15 A HA 0.288 4.608 4.320 -0.000 0.000 0.214 15 A C 1.478 179.084 177.584 0.037 0.000 1.173 15 A CA 1.137 53.199 52.037 0.042 0.000 0.673 15 A CB -0.236 18.782 19.000 0.030 0.000 0.830 15 A HN 1.270 nan 8.150 nan 0.000 0.453 16 S N -0.099 115.621 115.700 0.034 0.000 2.455 16 S HA 0.512 4.982 4.470 -0.000 0.000 0.278 16 S C 0.383 175.004 174.600 0.034 0.000 1.216 16 S CA 0.166 58.383 58.200 0.028 0.000 1.055 16 S CB 0.227 63.442 63.200 0.025 0.000 0.939 16 S HN 0.720 nan 8.310 nan 0.000 0.494 17 G N 3.268 112.086 108.800 0.030 0.000 3.085 17 G HA2 0.741 4.701 3.960 -0.000 0.000 0.264 17 G HA3 0.741 4.701 3.960 -0.000 0.000 0.264 17 G C -1.137 173.781 174.900 0.030 0.000 1.206 17 G CA -0.882 44.239 45.100 0.035 0.000 0.809 17 G HN 0.811 nan 8.290 nan 0.000 0.592 18 R N -1.355 119.169 120.500 0.041 0.000 2.633 18 R HA 0.582 4.922 4.340 -0.000 0.000 0.255 18 R C -1.766 174.573 176.300 0.065 0.000 1.106 18 R CA -0.360 55.757 56.100 0.029 0.000 0.959 18 R CB 1.315 31.644 30.300 0.049 0.000 1.259 18 R HN 1.120 nan 8.270 nan 0.000 0.453 19 A N 3.391 126.212 122.820 0.002 0.000 2.365 19 A HA 0.722 5.042 4.320 -0.000 0.000 0.318 19 A C -1.850 175.731 177.584 -0.005 0.000 1.091 19 A CA -0.504 51.570 52.037 0.063 0.000 0.763 19 A CB 1.042 20.063 19.000 0.035 0.000 1.248 19 A HN 0.567 nan 8.150 nan 0.000 0.442 20 Y N 0.639 120.958 120.300 0.033 0.000 2.393 20 Y HA 0.605 5.155 4.550 -0.000 0.000 0.341 20 Y C -0.444 175.493 175.900 0.061 0.000 0.988 20 Y CA -0.634 57.491 58.100 0.043 0.000 1.078 20 Y CB 1.991 40.475 38.460 0.039 0.000 1.203 20 Y HN 0.474 nan 8.280 nan 0.000 0.453 21 I N 2.777 123.465 120.570 0.196 0.000 2.420 21 I HA 0.215 4.385 4.170 -0.000 0.000 0.282 21 I C -0.747 175.479 176.117 0.182 0.000 1.019 21 I CA -0.702 60.688 61.300 0.151 0.000 1.130 21 I CB 0.777 38.819 38.000 0.070 0.000 1.262 21 I HN 0.517 nan 8.210 nan 0.000 0.454 22 H N 5.372 124.497 119.070 0.092 0.000 2.604 22 H HA 0.790 5.346 4.556 -0.000 0.000 0.306 22 H C -0.547 174.811 175.328 0.049 0.000 1.075 22 H CA -0.495 55.596 56.048 0.071 0.000 1.357 22 H CB 1.081 30.878 29.762 0.058 0.000 1.426 22 H HN 0.723 nan 8.280 nan 0.000 0.470 23 A N 4.587 127.247 122.820 -0.267 0.000 2.273 23 A HA 0.511 4.831 4.320 -0.000 0.000 0.315 23 A C -0.195 177.213 177.584 -0.292 0.000 1.256 23 A CA -0.379 51.530 52.037 -0.214 0.000 0.851 23 A CB 0.814 19.727 19.000 -0.146 0.000 1.172 23 A HN 0.684 nan 8.150 nan 0.000 0.508 24 S N 1.250 116.837 115.700 -0.188 0.000 2.776 24 S HA 0.642 5.112 4.470 -0.000 0.000 0.306 24 S C 0.178 174.735 174.600 -0.072 0.000 1.114 24 S CA -0.227 57.937 58.200 -0.061 0.000 0.973 24 S CB 0.551 63.777 63.200 0.043 0.000 1.250 24 S HN 0.554 nan 8.310 nan 0.000 0.549 25 Y N 0.474 120.776 120.300 0.003 0.000 2.507 25 Y HA 0.390 4.940 4.550 -0.000 0.000 0.263 25 Y C 1.828 177.738 175.900 0.017 0.000 1.093 25 Y CA 0.106 58.209 58.100 0.004 0.000 1.285 25 Y CB 0.237 38.695 38.460 -0.004 0.000 1.115 25 Y HN 0.524 nan 8.280 nan 0.000 0.533 26 N N 0.208 119.009 118.700 0.168 0.000 2.236 26 N HA 0.074 4.814 4.740 -0.000 0.000 0.196 26 N C -0.451 175.112 175.510 0.088 0.000 1.114 26 N CA 0.363 53.481 53.050 0.114 0.000 0.859 26 N CB 0.397 38.949 38.487 0.108 0.000 0.982 26 N HN 0.263 nan 8.380 nan 0.000 0.493 27 N N -0.836 117.911 118.700 0.079 0.000 4.409 27 N HA 0.038 4.778 4.740 -0.000 0.000 0.208 27 N C -2.125 173.425 175.510 0.067 0.000 1.233 27 N CA -0.160 52.937 53.050 0.078 0.000 0.881 27 N CB 0.489 39.037 38.487 0.101 0.000 1.507 27 N HN -0.235 nan 8.380 nan 0.000 0.511 28 T N 1.646 116.243 114.554 0.071 0.000 2.848 28 T HA 0.724 5.074 4.350 -0.000 0.000 0.285 28 T C -0.578 174.192 174.700 0.117 0.000 0.995 28 T CA -0.386 61.756 62.100 0.069 0.000 0.970 28 T CB 0.436 69.322 68.868 0.029 0.000 0.976 28 T HN 0.571 nan 8.240 nan 0.000 0.441 29 I N 0.478 121.149 120.570 0.168 0.000 2.740 29 I HA 0.899 5.069 4.170 -0.000 0.000 0.303 29 I C -0.720 175.514 176.117 0.195 0.000 1.044 29 I CA -1.447 59.974 61.300 0.201 0.000 1.064 29 I CB 2.015 40.151 38.000 0.227 0.000 1.249 29 I HN 0.419 nan 8.210 nan 0.000 0.433 30 V N 0.805 120.840 119.914 0.201 0.000 2.482 30 V HA 0.708 4.828 4.120 -0.000 0.000 0.295 30 V C -0.350 175.876 176.094 0.219 0.000 1.026 30 V CA -0.297 62.109 62.300 0.177 0.000 0.856 30 V CB 0.692 32.580 31.823 0.108 0.000 1.001 30 V HN 1.008 nan 8.190 nan 0.000 0.424 31 T N 6.535 121.219 114.554 0.217 0.000 2.791 31 T HA 0.694 5.044 4.350 -0.000 0.000 0.288 31 T C -0.436 174.376 174.700 0.187 0.000 0.999 31 T CA -0.363 61.865 62.100 0.214 0.000 0.952 31 T CB 0.350 69.282 68.868 0.106 0.000 0.938 31 T HN 0.667 nan 8.240 nan 0.000 0.444 32 I N 5.095 125.749 120.570 0.140 0.000 2.331 32 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 32 I C 0.719 176.885 176.117 0.082 0.000 0.998 32 I CA -0.807 60.563 61.300 0.116 0.000 1.267 32 I CB 1.452 39.480 38.000 0.047 0.000 1.386 32 I HN 0.590 nan 8.210 nan 0.000 0.476 33 T N 0.954 115.583 114.554 0.125 0.000 2.907 33 T HA 0.342 4.692 4.350 -0.000 0.000 0.292 33 T C -0.351 174.400 174.700 0.084 0.000 1.043 33 T CA -0.997 61.152 62.100 0.082 0.000 1.003 33 T CB 1.937 70.850 68.868 0.076 0.000 1.084 33 T HN 0.659 nan 8.240 nan 0.000 0.483 34 D N 1.581 122.015 120.400 0.056 0.000 2.335 34 D HA 0.085 4.725 4.640 -0.000 0.000 0.236 34 D C -1.871 174.467 176.300 0.063 0.000 1.297 34 D CA -1.520 52.514 54.000 0.055 0.000 0.906 34 D CB -0.287 40.543 40.800 0.049 0.000 1.164 34 D HN 0.272 nan 8.370 nan 0.000 0.469 35 P HA -0.029 nan 4.420 nan 0.000 0.240 35 P C 0.011 177.339 177.300 0.048 0.000 1.186 35 P CA 0.856 63.984 63.100 0.046 0.000 0.755 35 P CB 0.159 31.879 31.700 0.034 0.000 0.870 36 D N -2.395 118.035 120.400 0.050 0.000 2.422 36 D HA 0.172 4.812 4.640 -0.000 0.000 0.218 36 D C 1.711 178.040 176.300 0.047 0.000 1.047 36 D CA 1.026 55.051 54.000 0.041 0.000 0.885 36 D CB 0.124 40.942 40.800 0.030 0.000 1.035 36 D HN 0.103 nan 8.370 nan 0.000 0.502 37 G N 0.628 109.465 108.800 0.061 0.000 2.192 37 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.193 37 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.193 37 G C 0.009 174.909 174.900 0.000 0.000 0.999 37 G CA -0.530 44.603 45.100 0.056 0.000 0.659 37 G HN 0.128 nan 8.290 nan 0.000 0.503 38 N N 2.474 121.180 118.700 0.010 0.000 2.405 38 N HA 0.339 5.079 4.740 -0.000 0.000 0.260 38 N C -2.751 172.758 175.510 -0.003 0.000 1.152 38 N CA -0.772 52.276 53.050 -0.005 0.000 0.948 38 N CB 1.063 39.555 38.487 0.009 0.000 1.111 38 N HN 0.110 nan 8.380 nan 0.000 0.485 39 P HA -0.033 nan 4.420 nan 0.000 0.256 39 P C 0.882 178.177 177.300 -0.009 0.000 1.173 39 P CA 0.064 63.159 63.100 -0.009 0.000 0.768 39 P CB 0.515 32.202 31.700 -0.023 0.000 0.758 40 I N 1.578 122.122 120.570 -0.045 0.000 2.296 40 I HA 0.014 4.184 4.170 -0.000 0.000 0.242 40 I C 0.934 176.917 176.117 -0.224 0.000 1.087 40 I CA 1.758 62.956 61.300 -0.170 0.000 1.393 40 I CB -0.827 37.022 38.000 -0.253 0.000 1.093 40 I HN 0.259 nan 8.210 nan 0.000 0.421 41 T N 0.909 115.381 114.554 -0.136 0.000 2.830 41 T HA 0.387 4.737 4.350 -0.000 0.000 0.322 41 T C -1.249 173.488 174.700 0.061 0.000 1.501 41 T CA -0.668 61.388 62.100 -0.073 0.000 1.036 41 T CB 2.487 71.205 68.868 -0.251 0.000 1.379 41 T HN 0.322 nan 8.240 nan 0.000 0.493 42 W N 0.284 121.536 121.300 -0.079 0.000 3.349 42 W HA 0.898 5.558 4.660 0.000 0.000 0.325 42 W C -0.719 175.777 176.519 -0.038 0.000 1.198 42 W CA -1.144 56.171 57.345 -0.049 0.000 0.985 42 W CB 0.795 30.227 29.460 -0.046 0.000 1.556 42 W HN 0.824 nan 8.180 nan 0.000 0.610 43 S N 0.011 115.736 115.700 0.042 0.000 2.645 43 S HA 0.566 5.036 4.470 -0.000 0.000 0.268 43 S C -1.206 173.492 174.600 0.163 0.000 1.110 43 S CA 0.189 58.262 58.200 -0.212 0.000 0.823 43 S CB 0.722 63.802 63.200 -0.200 0.000 1.091 43 S HN 1.257 nan 8.310 nan 0.000 0.466 44 S N 0.133 115.873 115.700 0.067 0.000 2.636 44 S HA 0.610 5.080 4.470 -0.000 0.000 0.268 44 S C 1.008 175.640 174.600 0.054 0.000 1.159 44 S CA -0.049 58.236 58.200 0.142 0.000 0.815 44 S CB 0.503 63.872 63.200 0.282 0.000 1.130 44 S HN 1.553 nan 8.310 nan 0.000 0.471 45 G N 0.205 109.049 108.800 0.074 0.000 2.448 45 G HA2 0.161 4.121 3.960 -0.000 0.000 0.219 45 G HA3 0.161 4.121 3.960 -0.000 0.000 0.219 45 G C 1.211 176.160 174.900 0.081 0.000 1.127 45 G CA 0.878 46.014 45.100 0.060 0.000 0.766 45 G HN 1.270 nan 8.290 nan 0.000 0.552 46 G N 0.300 109.161 108.800 0.102 0.000 2.430 46 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.216 46 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.216 46 G C 1.718 176.651 174.900 0.055 0.000 1.146 46 G CA 0.896 46.057 45.100 0.102 0.000 0.793 46 G HN 0.279 nan 8.290 nan 0.000 0.537 47 V N 2.062 121.989 119.914 0.023 0.000 2.324 47 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 47 V C 2.066 178.106 176.094 -0.091 0.000 1.060 47 V CA 1.065 63.317 62.300 -0.080 0.000 1.042 47 V CB -0.517 31.183 31.823 -0.206 0.000 0.650 47 V HN 0.277 nan 8.190 nan 0.000 0.450 48 I N 0.258 120.769 120.570 -0.099 0.000 3.191 48 I HA 0.208 4.378 4.170 -0.000 0.000 0.210 48 I C 2.029 178.098 176.117 -0.080 0.000 1.343 48 I CA 0.922 62.137 61.300 -0.142 0.000 0.679 48 I CB -1.032 36.811 38.000 -0.262 0.000 1.798 48 I HN 0.178 nan 8.210 nan 0.000 0.943 49 G N -0.680 108.055 108.800 -0.109 0.000 3.088 49 G HA2 0.019 3.979 3.960 -0.000 0.000 0.212 49 G HA3 0.019 3.979 3.960 -0.000 0.000 0.212 49 G C 0.332 175.381 174.900 0.249 0.000 1.173 49 G CA -0.110 45.010 45.100 0.034 0.000 0.779 49 G HN 0.447 nan 8.290 nan 0.000 0.540 50 Y N 1.801 122.091 120.300 -0.017 0.000 2.350 50 Y HA 0.329 4.879 4.550 -0.000 0.000 0.340 50 Y C 0.361 176.268 175.900 0.011 0.000 1.006 50 Y CA -1.008 57.090 58.100 -0.004 0.000 1.166 50 Y CB 1.027 39.474 38.460 -0.021 0.000 1.168 50 Y HN 0.008 nan 8.280 nan 0.000 0.502 51 K N 2.835 123.318 120.400 0.139 0.000 2.469 51 K HA 0.827 5.147 4.320 -0.000 0.000 0.254 51 K C -0.049 176.568 176.600 0.027 0.000 0.939 51 K CA -0.193 56.142 56.287 0.079 0.000 0.812 51 K CB 1.895 34.438 32.500 0.071 0.000 1.301 51 K HN 0.760 nan 8.250 nan 0.000 0.433 52 G N 1.492 110.310 108.800 0.030 0.000 2.601 52 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.224 52 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.224 52 G C 0.597 175.504 174.900 0.010 0.000 1.171 52 G CA 0.524 45.632 45.100 0.012 0.000 1.009 52 G HN 1.038 nan 8.290 nan 0.000 0.589 53 S N 0.249 115.943 115.700 -0.010 0.000 2.406 53 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 53 S C 2.005 176.591 174.600 -0.022 0.000 1.030 53 S CA 1.402 59.600 58.200 -0.003 0.000 0.958 53 S CB -0.158 63.037 63.200 -0.008 0.000 0.811 53 S HN 0.716 nan 8.310 nan 0.000 0.489 54 R N 1.487 121.934 120.500 -0.088 0.000 2.241 54 R HA 0.104 4.444 4.340 -0.000 0.000 0.224 54 R C 2.262 178.530 176.300 -0.053 0.000 1.101 54 R CA 0.856 56.850 56.100 -0.175 0.000 0.995 54 R CB -0.276 29.733 30.300 -0.485 0.000 0.870 54 R HN 0.457 nan 8.270 nan 0.000 0.463 55 K N 0.621 121.032 120.400 0.019 0.000 2.152 55 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 55 K C 1.564 178.220 176.600 0.094 0.000 1.048 55 K CA 1.486 57.833 56.287 0.100 0.000 0.933 55 K CB -0.036 32.515 32.500 0.085 0.000 0.721 55 K HN 0.295 nan 8.250 nan 0.000 0.447 56 G N 0.421 109.258 108.800 0.063 0.000 3.189 56 G HA2 0.025 3.985 3.960 -0.000 0.000 0.225 56 G HA3 0.025 3.985 3.960 -0.000 0.000 0.225 56 G C 0.034 174.958 174.900 0.041 0.000 1.159 56 G CA -0.294 44.836 45.100 0.049 0.000 0.763 56 G HN 0.141 nan 8.290 nan 0.000 0.549 57 T N 2.644 117.237 114.554 0.066 0.000 2.906 57 T HA 0.128 4.478 4.350 -0.000 0.000 0.320 57 T C -0.779 173.976 174.700 0.092 0.000 1.088 57 T CA -0.484 61.667 62.100 0.086 0.000 1.120 57 T CB 1.943 70.894 68.868 0.139 0.000 1.000 57 T HN 0.027 nan 8.240 nan 0.000 0.550 58 P HA -0.116 nan 4.420 nan 0.000 0.218 58 P C 1.285 178.669 177.300 0.140 0.000 1.152 58 P CA 0.933 64.083 63.100 0.084 0.000 0.826 58 P CB -0.054 31.687 31.700 0.068 0.000 0.790 59 Y N 1.695 122.033 120.300 0.065 0.000 2.333 59 Y HA -0.037 4.513 4.550 -0.000 0.000 0.290 59 Y C 2.341 178.290 175.900 0.081 0.000 1.144 59 Y CA 0.808 58.952 58.100 0.073 0.000 1.228 59 Y CB -1.185 37.338 38.460 0.105 0.000 0.985 59 Y HN -0.068 nan 8.280 nan 0.000 0.542 60 A N 0.547 123.355 122.820 -0.021 0.000 1.872 60 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 60 A C 2.512 180.032 177.584 -0.107 0.000 1.187 60 A CA 1.668 53.645 52.037 -0.101 0.000 0.614 60 A CB -1.459 17.640 19.000 0.165 0.000 0.826 60 A HN 0.539 nan 8.150 nan 0.000 0.442 61 A N -0.565 122.242 122.820 -0.021 0.000 1.908 61 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 61 A C 2.235 179.799 177.584 -0.033 0.000 1.181 61 A CA 1.952 53.981 52.037 -0.013 0.000 0.627 61 A CB -0.691 18.313 19.000 0.007 0.000 0.818 61 A HN 0.688 nan 8.150 nan 0.000 0.445 62 Q N -0.496 119.289 119.800 -0.026 0.000 1.975 62 Q HA -0.185 4.155 4.340 -0.000 0.000 0.205 62 Q C 2.081 178.036 176.000 -0.074 0.000 0.990 62 Q CA 1.856 57.651 55.803 -0.014 0.000 0.845 62 Q CB -0.356 28.415 28.738 0.056 0.000 0.913 62 Q HN 0.623 nan 8.270 nan 0.000 0.420 63 L N 0.172 121.284 121.223 -0.185 0.000 2.263 63 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 63 L C 2.120 178.873 176.870 -0.195 0.000 1.111 63 L CA 1.126 55.809 54.840 -0.260 0.000 0.773 63 L CB -0.280 41.430 42.059 -0.581 0.000 0.906 63 L HN 0.416 nan 8.230 nan 0.000 0.439 64 A N -0.757 121.974 122.820 -0.149 0.000 1.844 64 A HA 0.026 4.346 4.320 -0.000 0.000 0.212 64 A C 2.420 179.964 177.584 -0.066 0.000 1.221 64 A CA 0.932 52.907 52.037 -0.103 0.000 0.607 64 A CB -0.937 18.029 19.000 -0.057 0.000 0.878 64 A HN 0.406 nan 8.150 nan 0.000 0.451 65 A N -0.202 122.597 122.820 -0.036 0.000 2.042 65 A HA -0.140 4.180 4.320 -0.000 0.000 0.222 65 A C 2.115 179.682 177.584 -0.028 0.000 1.167 65 A CA 1.712 53.739 52.037 -0.016 0.000 0.649 65 A CB -0.705 18.294 19.000 -0.003 0.000 0.809 65 A HN 0.496 nan 8.150 nan 0.000 0.457 66 L N -1.025 120.172 121.223 -0.043 0.000 2.072 66 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 66 L C 2.467 179.304 176.870 -0.055 0.000 1.079 66 L CA 1.418 56.233 54.840 -0.041 0.000 0.752 66 L CB -0.560 41.474 42.059 -0.042 0.000 0.906 66 L HN 0.412 nan 8.230 nan 0.000 0.436 67 D N 0.653 121.006 120.400 -0.079 0.000 2.104 67 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 67 D C 2.132 178.375 176.300 -0.095 0.000 0.994 67 D CA 1.683 55.625 54.000 -0.097 0.000 0.830 67 D CB 0.137 40.858 40.800 -0.131 0.000 0.959 67 D HN 0.205 nan 8.370 nan 0.000 0.452 68 A N 0.660 123.427 122.820 -0.089 0.000 1.940 68 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 68 A C 2.428 179.979 177.584 -0.054 0.000 1.176 68 A CA 2.608 54.598 52.037 -0.079 0.000 0.631 68 A CB -1.054 17.926 19.000 -0.033 0.000 0.814 68 A HN 0.367 nan 8.150 nan 0.000 0.446 69 A N -0.007 122.791 122.820 -0.036 0.000 1.845 69 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 69 A C 2.142 179.715 177.584 -0.018 0.000 1.195 69 A CA 2.144 54.168 52.037 -0.021 0.000 0.616 69 A CB -0.614 18.377 19.000 -0.014 0.000 0.832 69 A HN 0.571 nan 8.150 nan 0.000 0.443 70 K N -0.003 120.383 120.400 -0.024 0.000 2.044 70 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 70 K C 1.996 178.595 176.600 -0.001 0.000 1.049 70 K CA 2.023 58.302 56.287 -0.013 0.000 0.927 70 K CB -0.246 32.239 32.500 -0.024 0.000 0.713 70 K HN 0.448 nan 8.250 nan 0.000 0.443 71 K N -0.241 120.143 120.400 -0.027 0.000 2.152 71 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 71 K C 2.060 178.667 176.600 0.012 0.000 1.048 71 K CA 1.282 57.559 56.287 -0.017 0.000 0.933 71 K CB -0.125 32.318 32.500 -0.095 0.000 0.721 71 K HN 0.285 nan 8.250 nan 0.000 0.447 72 A N 0.870 123.679 122.820 -0.019 0.000 2.016 72 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 72 A C 2.041 179.674 177.584 0.083 0.000 1.162 72 A CA 0.801 52.836 52.037 -0.004 0.000 0.662 72 A CB -0.180 18.807 19.000 -0.021 0.000 0.812 72 A HN 0.076 nan 8.150 nan 0.000 0.450 73 M N -0.025 119.612 119.600 0.061 0.000 2.059 73 M HA -0.115 4.365 4.480 -0.000 0.000 0.259 73 M C 2.507 178.860 176.300 0.088 0.000 1.072 73 M CA 1.783 57.118 55.300 0.060 0.000 1.117 73 M CB -1.696 30.923 32.600 0.032 0.000 1.320 73 M HN 0.433 nan 8.290 nan 0.000 0.408 74 A N -1.026 121.853 122.820 0.099 0.000 2.084 74 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 74 A C 1.811 179.456 177.584 0.101 0.000 1.161 74 A CA 1.507 53.597 52.037 0.088 0.000 0.653 74 A CB -1.021 18.034 19.000 0.093 0.000 0.802 74 A HN 0.534 nan 8.150 nan 0.000 0.457 75 Y N -1.357 118.940 120.300 -0.004 0.000 2.482 75 Y HA 0.327 4.877 4.550 -0.000 0.000 0.270 75 Y C 1.823 177.725 175.900 0.003 0.000 1.152 75 Y CA 0.345 58.446 58.100 0.001 0.000 1.292 75 Y CB 0.270 38.734 38.460 0.005 0.000 1.070 75 Y HN 0.466 nan 8.280 nan 0.000 0.528 76 G N 0.149 109.027 108.800 0.130 0.000 2.134 76 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.209 76 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.209 76 G C 0.132 175.076 174.900 0.074 0.000 0.993 76 G CA -0.030 45.115 45.100 0.075 0.000 0.669 76 G HN 0.134 nan 8.290 nan 0.000 0.519 77 M N 0.975 120.627 119.600 0.086 0.000 2.246 77 M HA 0.479 4.959 4.480 -0.000 0.000 0.350 77 M C 1.147 177.469 176.300 0.038 0.000 1.406 77 M CA 0.532 55.867 55.300 0.058 0.000 1.089 77 M CB 0.788 33.417 32.600 0.048 0.000 1.782 77 M HN 0.243 nan 8.290 nan 0.000 0.457 78 Q N 1.821 121.639 119.800 0.030 0.000 2.435 78 Q HA 0.315 4.655 4.340 -0.000 0.000 0.180 78 Q C -0.141 175.868 176.000 0.015 0.000 0.699 78 Q CA 0.601 56.416 55.803 0.020 0.000 0.805 78 Q CB -0.293 28.456 28.738 0.019 0.000 1.157 78 Q HN 0.779 nan 8.270 nan 0.000 0.570 79 S N 1.779 117.488 115.700 0.014 0.000 2.457 79 S HA 0.621 5.091 4.470 -0.000 0.000 0.289 79 S C 0.080 174.685 174.600 0.008 0.000 1.163 79 S CA -0.558 57.647 58.200 0.008 0.000 1.078 79 S CB 1.125 64.329 63.200 0.007 0.000 0.987 79 S HN 0.220 nan 8.310 nan 0.000 0.482 80 V N 0.167 120.081 119.914 0.002 0.000 3.078 80 V HA 0.732 4.852 4.120 -0.000 0.000 0.311 80 V C -1.078 175.005 176.094 -0.018 0.000 1.138 80 V CA -0.944 61.354 62.300 -0.003 0.000 1.007 80 V CB 1.573 33.396 31.823 0.000 0.000 1.045 80 V HN 0.748 nan 8.190 nan 0.000 0.432 81 D N 0.460 120.840 120.400 -0.032 0.000 2.539 81 D HA 0.835 5.475 4.640 -0.000 0.000 0.280 81 D C -0.851 175.398 176.300 -0.084 0.000 1.208 81 D CA -0.213 53.754 54.000 -0.055 0.000 1.088 81 D CB 1.608 42.369 40.800 -0.066 0.000 1.149 81 D HN 0.634 nan 8.370 nan 0.000 0.596 82 V N 0.042 119.884 119.914 -0.120 0.000 3.077 82 V HA 0.426 4.546 4.120 -0.000 0.000 0.299 82 V C -1.345 174.622 176.094 -0.211 0.000 1.276 82 V CA -0.591 61.619 62.300 -0.151 0.000 0.993 82 V CB 2.079 33.853 31.823 -0.081 0.000 1.076 82 V HN 0.368 nan 8.190 nan 0.000 0.434 83 I N 4.670 125.067 120.570 -0.287 0.000 2.563 83 I HA 0.378 4.548 4.170 -0.000 0.000 0.281 83 I C -0.347 175.707 176.117 -0.104 0.000 1.110 83 I CA -0.782 60.358 61.300 -0.266 0.000 1.073 83 I CB 1.890 39.563 38.000 -0.546 0.000 1.215 83 I HN 0.443 nan 8.210 nan 0.000 0.460 84 V N 3.146 123.040 119.914 -0.033 0.000 2.686 84 V HA 0.643 4.763 4.120 -0.000 0.000 0.295 84 V C 0.010 176.135 176.094 0.052 0.000 1.057 84 V CA -0.456 61.856 62.300 0.019 0.000 1.012 84 V CB 1.350 33.173 31.823 0.000 0.000 1.006 84 V HN 0.727 nan 8.190 nan 0.000 0.477 85 R N 2.544 123.088 120.500 0.073 0.000 2.514 85 R HA 0.667 5.007 4.340 -0.000 0.000 0.296 85 R C 0.281 176.572 176.300 -0.015 0.000 1.012 85 R CA 0.052 56.200 56.100 0.079 0.000 0.897 85 R CB 1.753 32.172 30.300 0.199 0.000 1.184 85 R HN 1.578 nan 8.270 nan 0.000 0.440 86 G N 1.387 110.182 108.800 -0.008 0.000 2.482 86 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.214 86 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.214 86 G C -0.605 174.268 174.900 -0.044 0.000 1.271 86 G CA -0.365 44.715 45.100 -0.034 0.000 0.944 86 G HN 0.564 nan 8.290 nan 0.000 0.568 87 T N -0.690 113.816 114.554 -0.080 0.000 2.716 87 T HA 0.950 5.300 4.350 -0.000 0.000 0.286 87 T C 0.291 174.774 174.700 -0.362 0.000 1.052 87 T CA 0.755 62.767 62.100 -0.146 0.000 1.024 87 T CB 1.578 70.409 68.868 -0.061 0.000 1.349 87 T HN 2.753 nan 8.240 nan 0.000 0.525 88 G N -0.846 107.668 108.800 -0.478 0.000 2.379 88 G HA2 0.519 4.479 3.960 -0.000 0.000 0.609 88 G HA3 0.519 4.479 3.960 -0.000 0.000 0.609 88 G C 0.424 175.144 174.900 -0.300 0.000 1.484 88 G CA -0.013 44.715 45.100 -0.620 0.000 0.921 88 G HN 1.035 nan 8.290 nan 0.000 0.658 89 A N 0.601 123.277 122.820 -0.240 0.000 1.970 89 A HA 0.224 4.544 4.320 -0.000 0.000 0.227 89 A C 2.291 179.833 177.584 -0.069 0.000 1.568 89 A CA 2.912 54.888 52.037 -0.102 0.000 0.813 89 A CB -1.142 17.829 19.000 -0.049 0.000 0.833 89 A HN 2.585 nan 8.150 nan 0.000 0.492 90 G N -1.768 107.005 108.800 -0.046 0.000 2.469 90 G HA2 0.376 4.336 3.960 -0.000 0.000 0.293 90 G HA3 0.376 4.336 3.960 -0.000 0.000 0.293 90 G C 0.641 175.516 174.900 -0.042 0.000 0.982 90 G CA 0.302 45.389 45.100 -0.021 0.000 1.401 90 G HN 0.493 nan 8.290 nan 0.000 0.453 91 R N 1.481 121.958 120.500 -0.038 0.000 3.718 91 R HA 0.095 4.435 4.340 -0.000 0.000 0.136 91 R C 1.532 177.819 176.300 -0.021 0.000 0.698 91 R CA 0.144 56.219 56.100 -0.042 0.000 1.110 91 R CB -0.089 30.171 30.300 -0.066 0.000 1.594 91 R HN 0.423 nan 8.270 nan 0.000 0.490 92 E N 0.867 121.057 120.200 -0.017 0.000 2.230 92 E HA 0.055 4.405 4.350 -0.000 0.000 0.192 92 E C 1.593 178.194 176.600 0.002 0.000 0.987 92 E CA 0.690 57.085 56.400 -0.007 0.000 0.841 92 E CB 0.247 29.943 29.700 -0.007 0.000 0.783 92 E HN 0.128 nan 8.360 nan 0.000 0.481 93 Q N -0.372 119.432 119.800 0.007 0.000 2.291 93 Q HA -0.051 4.289 4.340 -0.000 0.000 0.206 93 Q C 1.813 177.822 176.000 0.014 0.000 0.976 93 Q CA 1.175 56.990 55.803 0.020 0.000 0.875 93 Q CB -0.122 28.637 28.738 0.035 0.000 0.927 93 Q HN 0.306 nan 8.270 nan 0.000 0.450 94 A N 0.719 123.543 122.820 0.007 0.000 1.840 94 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 94 A C 2.012 179.599 177.584 0.005 0.000 1.198 94 A CA 0.803 52.844 52.037 0.007 0.000 0.608 94 A CB -0.406 18.599 19.000 0.009 0.000 0.839 94 A HN 0.229 nan 8.150 nan 0.000 0.443 95 I N 0.115 120.686 120.570 0.001 0.000 2.127 95 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 95 I C 2.545 178.663 176.117 0.001 0.000 1.075 95 I CA 1.697 62.995 61.300 -0.002 0.000 1.334 95 I CB -1.408 36.588 38.000 -0.006 0.000 1.040 95 I HN 0.350 nan 8.210 nan 0.000 0.405 96 R N 0.505 121.008 120.500 0.004 0.000 2.159 96 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 96 R C 2.292 178.597 176.300 0.009 0.000 1.131 96 R CA 1.369 57.472 56.100 0.007 0.000 0.982 96 R CB -0.326 29.980 30.300 0.010 0.000 0.868 96 R HN 0.423 nan 8.270 nan 0.000 0.453 97 A N 0.981 123.806 122.820 0.009 0.000 1.897 97 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 97 A C 1.960 179.546 177.584 0.003 0.000 1.181 97 A CA 0.793 52.835 52.037 0.008 0.000 0.620 97 A CB -0.290 18.713 19.000 0.005 0.000 0.821 97 A HN 0.179 nan 8.150 nan 0.000 0.443 98 L N 0.159 121.383 121.223 0.002 0.000 2.622 98 L HA -0.133 4.207 4.340 -0.000 0.000 0.233 98 L C 2.333 179.203 176.870 -0.000 0.000 1.156 98 L CA 0.192 55.031 54.840 -0.000 0.000 0.866 98 L CB -0.435 41.623 42.059 -0.001 0.000 0.980 98 L HN 0.469 nan 8.230 nan 0.000 0.448 99 Q N 0.818 120.618 119.800 0.001 0.000 1.990 99 Q HA 0.023 4.363 4.340 -0.000 0.000 0.195 99 Q C 1.885 177.886 176.000 0.002 0.000 0.977 99 Q CA 1.276 57.080 55.803 0.001 0.000 0.828 99 Q CB -0.418 28.321 28.738 0.002 0.000 0.896 99 Q HN 0.388 nan 8.270 nan 0.000 0.447 100 A N 1.970 124.792 122.820 0.004 0.000 2.305 100 A HA 0.064 4.384 4.320 -0.000 0.000 0.236 100 A C 1.573 179.159 177.584 0.003 0.000 1.392 100 A CA 0.676 52.716 52.037 0.004 0.000 1.205 100 A CB -0.687 18.317 19.000 0.007 0.000 0.881 100 A HN 0.401 nan 8.150 nan 0.000 0.558 101 S N -2.146 113.555 115.700 0.002 0.000 2.499 101 S HA 0.427 4.897 4.470 -0.000 0.000 0.225 101 S C 1.404 176.005 174.600 0.002 0.000 1.050 101 S CA 0.899 59.099 58.200 0.000 0.000 0.928 101 S CB 0.053 63.252 63.200 -0.001 0.000 0.803 101 S HN 1.729 nan 8.310 nan 0.000 0.506 102 G N 0.767 109.569 108.800 0.003 0.000 2.192 102 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.193 102 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.193 102 G C -0.375 174.528 174.900 0.005 0.000 0.999 102 G CA -0.128 44.974 45.100 0.004 0.000 0.659 102 G HN 0.368 nan 8.290 nan 0.000 0.503 103 L N 1.332 122.557 121.223 0.004 0.000 2.296 103 L HA 0.516 4.856 4.340 -0.000 0.000 0.286 103 L C 0.656 177.528 176.870 0.002 0.000 1.023 103 L CA -0.830 54.013 54.840 0.005 0.000 0.812 103 L CB 1.347 43.410 42.059 0.005 0.000 1.223 103 L HN 0.384 nan 8.230 nan 0.000 0.421 104 Q N 2.157 121.958 119.800 0.003 0.000 2.263 104 Q HA 0.125 4.465 4.340 -0.000 0.000 0.270 104 Q C -0.417 175.582 176.000 -0.002 0.000 1.104 104 Q CA -0.269 55.535 55.803 0.000 0.000 0.909 104 Q CB 0.763 29.502 28.738 0.001 0.000 1.214 104 Q HN 0.485 nan 8.270 nan 0.000 0.400 105 V N 6.405 126.316 119.914 -0.005 0.000 2.220 105 V HA -0.079 4.041 4.120 -0.000 0.000 0.236 105 V C 1.331 177.418 176.094 -0.011 0.000 1.314 105 V CA 0.536 62.830 62.300 -0.009 0.000 1.349 105 V CB -0.545 31.272 31.823 -0.010 0.000 1.428 105 V HN 0.839 nan 8.190 nan 0.000 0.495 106 K N 1.120 121.513 120.400 -0.011 0.000 2.293 106 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 106 K C 0.981 177.571 176.600 -0.016 0.000 1.045 106 K CA 1.278 57.558 56.287 -0.011 0.000 0.933 106 K CB 0.076 32.570 32.500 -0.010 0.000 0.736 106 K HN 0.662 nan 8.250 nan 0.000 0.463 107 S N -1.549 114.137 115.700 -0.023 0.000 2.663 107 S HA 0.525 4.995 4.470 -0.000 0.000 0.264 107 S C -2.050 172.528 174.600 -0.036 0.000 1.112 107 S CA -0.995 57.188 58.200 -0.028 0.000 0.823 107 S CB 0.806 63.987 63.200 -0.032 0.000 1.111 107 S HN 0.051 nan 8.310 nan 0.000 0.476 108 I N 1.458 122.005 120.570 -0.037 0.000 2.710 108 I HA 0.508 4.678 4.170 -0.000 0.000 0.290 108 I C -1.541 174.552 176.117 -0.040 0.000 1.318 108 I CA -0.721 60.555 61.300 -0.041 0.000 1.045 108 I CB 2.144 40.127 38.000 -0.027 0.000 1.307 108 I HN 0.414 nan 8.210 nan 0.000 0.424 109 V N 3.468 123.351 119.914 -0.051 0.000 2.668 109 V HA 0.236 4.356 4.120 -0.000 0.000 0.304 109 V C -0.982 175.094 176.094 -0.030 0.000 1.071 109 V CA -0.494 61.782 62.300 -0.039 0.000 0.894 109 V CB 2.334 34.129 31.823 -0.047 0.000 1.008 109 V HN 0.734 nan 8.190 nan 0.000 0.425 110 D N 3.103 123.496 120.400 -0.012 0.000 2.422 110 D HA 0.287 4.927 4.640 -0.000 0.000 0.227 110 D C -0.590 175.717 176.300 0.013 0.000 1.190 110 D CA -0.036 53.964 54.000 0.001 0.000 0.905 110 D CB 0.531 41.334 40.800 0.004 0.000 1.034 110 D HN 0.593 nan 8.370 nan 0.000 0.507 111 D N 2.731 123.144 120.400 0.022 0.000 2.373 111 D HA 0.329 4.969 4.640 -0.000 0.000 0.227 111 D C -1.136 175.199 176.300 0.059 0.000 1.091 111 D CA -0.384 53.641 54.000 0.041 0.000 0.840 111 D CB 0.876 41.706 40.800 0.050 0.000 1.060 111 D HN 0.124 nan 8.370 nan 0.000 0.502 112 T N 4.580 119.167 114.554 0.055 0.000 2.933 112 T HA 0.442 4.792 4.350 -0.000 0.000 0.305 112 T C -2.498 172.235 174.700 0.055 0.000 1.092 112 T CA -1.113 61.023 62.100 0.060 0.000 1.008 112 T CB 1.893 70.793 68.868 0.052 0.000 1.102 112 T HN 0.323 nan 8.240 nan 0.000 0.469 113 P HA 0.159 nan 4.420 nan 0.000 0.266 113 P C -0.547 176.773 177.300 0.034 0.000 1.215 113 P CA -0.142 62.977 63.100 0.032 0.000 0.763 113 P CB 0.643 32.359 31.700 0.028 0.000 0.806 114 V N 6.269 126.199 119.914 0.026 0.000 2.205 114 V HA 0.210 4.330 4.120 -0.000 0.000 0.263 114 V C -2.088 174.019 176.094 0.021 0.000 1.138 114 V CA -2.325 60.013 62.300 0.062 0.000 1.059 114 V CB 0.449 32.344 31.823 0.120 0.000 1.232 114 V HN 0.465 nan 8.190 nan 0.000 0.469 115 P HA 0.051 nan 4.420 nan 0.000 0.260 115 P C -0.224 177.105 177.300 0.049 0.000 1.185 115 P CA 0.210 63.266 63.100 -0.074 0.000 0.763 115 P CB 0.385 32.069 31.700 -0.027 0.000 0.776 116 H N 2.541 121.619 119.070 0.014 0.000 2.933 116 H HA 0.140 4.696 4.556 -0.000 0.000 0.306 116 H C 0.235 175.570 175.328 0.011 0.000 1.142 116 H CA -0.322 55.733 56.048 0.012 0.000 1.193 116 H CB -1.507 28.261 29.762 0.010 0.000 1.330 116 H HN 0.589 nan 8.280 nan 0.000 0.585 117 N N -0.564 118.196 118.700 0.100 0.000 2.400 117 N HA -0.117 4.623 4.740 -0.000 0.000 0.278 117 N C 0.593 176.122 175.510 0.033 0.000 1.405 117 N CA 0.174 53.258 53.050 0.057 0.000 0.709 117 N CB -0.493 38.028 38.487 0.057 0.000 0.896 117 N HN 0.620 nan 8.380 nan 0.000 0.495 118 G N 0.229 109.035 108.800 0.011 0.000 2.531 118 G HA2 0.231 4.191 3.960 -0.000 0.000 0.210 118 G HA3 0.231 4.191 3.960 -0.000 0.000 0.210 118 G C -0.072 174.824 174.900 -0.008 0.000 1.547 118 G CA 0.312 45.410 45.100 -0.003 0.000 0.740 118 G HN 0.564 nan 8.290 nan 0.000 0.611 119 C N 2.888 122.178 119.300 -0.017 0.000 2.251 119 C HA 0.565 5.025 4.460 -0.000 0.000 0.323 119 C C 0.653 175.629 174.990 -0.024 0.000 1.241 119 C CA -1.250 57.753 59.018 -0.024 0.000 1.601 119 C CB -0.340 27.378 27.740 -0.037 0.000 2.251 119 C HN 0.637 nan 8.230 nan 0.000 0.488 120 R N 2.251 122.742 120.500 -0.015 0.000 2.513 120 R HA 0.134 4.474 4.340 -0.000 0.000 0.333 120 R C -2.328 173.956 176.300 -0.026 0.000 0.925 120 R CA -0.320 55.775 56.100 -0.009 0.000 1.072 120 R CB -0.604 29.694 30.300 -0.003 0.000 0.914 120 R HN 0.420 nan 8.270 nan 0.000 0.408 121 P HA -0.093 nan 4.420 nan 0.000 0.272 121 P C -0.554 176.707 177.300 -0.066 0.000 1.239 121 P CA -0.064 62.990 63.100 -0.078 0.000 0.807 121 P CB 0.430 32.118 31.700 -0.019 0.000 0.951 122 K N 0.637 120.953 120.400 -0.139 0.000 2.319 122 K HA 0.006 4.326 4.320 -0.000 0.000 0.265 122 K C 1.359 177.992 176.600 0.055 0.000 1.000 122 K CA -0.178 56.074 56.287 -0.059 0.000 0.943 122 K CB 0.272 32.711 32.500 -0.102 0.000 0.950 122 K HN 0.338 nan 8.250 nan 0.000 0.485 123 K N 2.679 123.108 120.400 0.049 0.000 2.173 123 K HA -0.283 4.037 4.320 -0.000 0.000 0.207 123 K C 1.787 178.450 176.600 0.106 0.000 1.046 123 K CA 1.718 58.042 56.287 0.062 0.000 0.929 123 K CB 0.057 32.579 32.500 0.038 0.000 0.720 123 K HN 0.456 nan 8.250 nan 0.000 0.453 124 K N -0.331 120.168 120.400 0.166 0.000 2.020 124 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 124 K C 1.796 178.531 176.600 0.226 0.000 1.050 124 K CA 1.872 58.285 56.287 0.210 0.000 0.929 124 K CB -0.135 32.571 32.500 0.344 0.000 0.714 124 K HN 0.097 nan 8.250 nan 0.000 0.443 125 F N 0.689 120.619 119.950 -0.034 0.000 2.387 125 F HA 0.136 4.663 4.527 0.000 0.000 0.294 125 F C 2.252 178.038 175.800 -0.023 0.000 1.093 125 F CA 0.392 58.371 58.000 -0.034 0.000 1.420 125 F CB -0.428 38.555 39.000 -0.030 0.000 1.086 125 F HN -0.047 nan 8.300 nan 0.000 0.531 126 R N 0.832 121.443 120.500 0.185 0.000 2.119 126 R HA -0.203 4.137 4.340 -0.000 0.000 0.246 126 R C 2.137 178.472 176.300 0.059 0.000 1.146 126 R CA 1.430 57.587 56.100 0.094 0.000 0.962 126 R CB -0.451 29.886 30.300 0.062 0.000 0.863 126 R HN 0.158 nan 8.270 nan 0.000 0.442 127 K N 0.599 121.027 120.400 0.045 0.000 2.081 127 K HA -0.226 4.094 4.320 -0.000 0.000 0.222 127 K C 1.320 177.925 176.600 0.010 0.000 1.055 127 K CA 1.849 58.145 56.287 0.015 0.000 0.954 127 K CB -0.735 31.760 32.500 -0.009 0.000 0.732 127 K HN 0.251 nan 8.250 nan 0.000 0.458 128 A N 2.551 125.375 122.820 0.008 0.000 3.046 128 A HA 0.096 4.416 4.320 -0.000 0.000 0.259 128 A C 0.664 178.261 177.584 0.022 0.000 1.843 128 A CA 0.132 52.173 52.037 0.006 0.000 1.451 128 A CB -0.489 18.509 19.000 -0.004 0.000 1.025 128 A HN 0.279 nan 8.150 nan 0.000 0.625 129 S N 0.000 115.712 115.700 0.020 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.213 58.200 0.022 0.000 1.107 129 S CB 0.000 63.210 63.200 0.017 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517