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 2wdg_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 0.000 176.567 176.600 -0.055 0.000 0.988 11 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 11 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 12 R N 1.692 122.184 120.500 -0.014 0.000 2.583 12 R HA 0.288 4.628 4.340 -0.000 0.000 0.268 12 R C -0.975 175.336 176.300 0.018 0.000 1.101 12 R CA 0.080 56.185 56.100 0.009 0.000 1.180 12 R CB 0.957 31.282 30.300 0.042 0.000 1.128 12 R HN 0.361 nan 8.270 nan 0.000 0.568 13 Q N 0.725 120.551 119.800 0.043 0.000 2.353 13 Q HA 0.379 4.719 4.340 -0.000 0.000 0.275 13 Q C -1.663 174.386 176.000 0.082 0.000 1.029 13 Q CA -0.995 54.858 55.803 0.084 0.000 0.848 13 Q CB 2.837 31.589 28.738 0.023 0.000 1.390 13 Q HN 0.542 nan 8.270 nan 0.000 0.401 14 V N -1.836 118.141 119.914 0.105 0.000 2.823 14 V HA 0.903 5.023 4.120 -0.000 0.000 0.312 14 V C 0.100 176.231 176.094 0.061 0.000 1.072 14 V CA -0.165 62.177 62.300 0.071 0.000 0.937 14 V CB 1.378 33.240 31.823 0.066 0.000 1.013 14 V HN 0.957 nan 8.190 nan 0.000 0.430 15 A N 2.450 125.295 122.820 0.042 0.000 1.843 15 A HA 0.231 4.551 4.320 -0.000 0.000 0.213 15 A C 1.543 179.144 177.584 0.028 0.000 1.239 15 A CA 1.318 53.375 52.037 0.033 0.000 0.606 15 A CB -0.684 18.331 19.000 0.024 0.000 0.903 15 A HN 1.155 nan 8.150 nan 0.000 0.455 16 S N -0.233 115.481 115.700 0.023 0.000 2.481 16 S HA 0.502 4.972 4.470 -0.000 0.000 0.276 16 S C 0.320 174.931 174.600 0.018 0.000 1.247 16 S CA -0.014 58.196 58.200 0.016 0.000 1.053 16 S CB 0.249 63.456 63.200 0.012 0.000 0.925 16 S HN 0.752 nan 8.310 nan 0.000 0.491 17 G N 3.207 112.015 108.800 0.013 0.000 3.217 17 G HA2 0.711 4.671 3.960 -0.000 0.000 0.213 17 G HA3 0.711 4.671 3.960 -0.000 0.000 0.213 17 G C -1.110 173.789 174.900 -0.002 0.000 1.294 17 G CA -0.831 44.278 45.100 0.014 0.000 0.987 17 G HN 0.711 nan 8.290 nan 0.000 0.584 18 R N -1.111 119.389 120.500 -0.000 0.000 2.515 18 R HA 0.582 4.922 4.340 -0.000 0.000 0.278 18 R C -1.049 175.225 176.300 -0.044 0.000 1.107 18 R CA -0.464 55.606 56.100 -0.050 0.000 0.945 18 R CB 1.659 31.930 30.300 -0.048 0.000 1.219 18 R HN 0.824 nan 8.270 nan 0.000 0.434 19 A N 3.722 126.476 122.820 -0.111 0.000 2.312 19 A HA 0.607 4.927 4.320 -0.000 0.000 0.326 19 A C -1.590 175.904 177.584 -0.149 0.000 1.172 19 A CA -0.353 51.652 52.037 -0.052 0.000 0.821 19 A CB 0.629 19.612 19.000 -0.028 0.000 1.166 19 A HN 0.684 nan 8.150 nan 0.000 0.493 20 Y N 1.324 121.643 120.300 0.033 0.000 2.338 20 Y HA 0.528 5.078 4.550 -0.000 0.000 0.333 20 Y C -0.603 175.335 175.900 0.063 0.000 0.968 20 Y CA -0.371 57.755 58.100 0.043 0.000 1.123 20 Y CB 1.921 40.401 38.460 0.033 0.000 1.165 20 Y HN 0.500 nan 8.280 nan 0.000 0.452 21 I N 3.402 124.098 120.570 0.209 0.000 2.362 21 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 21 I C -0.639 175.608 176.117 0.216 0.000 0.994 21 I CA -0.738 60.661 61.300 0.166 0.000 1.158 21 I CB 1.033 39.084 38.000 0.085 0.000 1.315 21 I HN 0.513 nan 8.210 nan 0.000 0.451 22 H N 5.778 124.900 119.070 0.086 0.000 2.661 22 H HA 0.699 5.255 4.556 -0.000 0.000 0.290 22 H C -0.312 175.041 175.328 0.042 0.000 1.082 22 H CA -0.719 55.370 56.048 0.068 0.000 1.234 22 H CB 0.911 30.708 29.762 0.059 0.000 1.387 22 H HN 0.688 nan 8.280 nan 0.000 0.476 23 A N 4.485 127.210 122.820 -0.159 0.000 2.457 23 A HA 0.387 4.707 4.320 -0.000 0.000 0.298 23 A C 0.495 177.907 177.584 -0.287 0.000 1.288 23 A CA 0.160 52.086 52.037 -0.185 0.000 0.956 23 A CB -0.118 18.792 19.000 -0.151 0.000 1.135 23 A HN 0.665 nan 8.150 nan 0.000 0.535 24 S N 1.382 116.959 115.700 -0.205 0.000 2.589 24 S HA 0.702 5.172 4.470 -0.000 0.000 0.272 24 S C 0.385 174.887 174.600 -0.163 0.000 1.096 24 S CA -0.087 58.054 58.200 -0.099 0.000 0.985 24 S CB 0.397 63.613 63.200 0.027 0.000 1.278 24 S HN 0.596 nan 8.310 nan 0.000 0.528 25 Y N -0.131 120.161 120.300 -0.015 0.000 2.723 25 Y HA 0.432 4.982 4.550 -0.000 0.000 0.272 25 Y C 1.574 177.474 175.900 0.000 0.000 1.142 25 Y CA -0.276 57.817 58.100 -0.012 0.000 1.217 25 Y CB 0.166 38.620 38.460 -0.011 0.000 1.391 25 Y HN 0.455 nan 8.280 nan 0.000 0.479 26 N N 0.876 119.687 118.700 0.185 0.000 2.268 26 N HA 0.124 4.864 4.740 -0.000 0.000 0.204 26 N C -0.479 175.079 175.510 0.079 0.000 1.124 26 N CA 0.410 53.526 53.050 0.110 0.000 0.838 26 N CB 0.346 38.894 38.487 0.102 0.000 0.994 26 N HN 0.318 nan 8.380 nan 0.000 0.489 27 N N -0.811 117.933 118.700 0.073 0.000 4.397 27 N HA 0.059 4.798 4.740 -0.000 0.000 0.215 27 N C -2.079 173.467 175.510 0.061 0.000 1.272 27 N CA -0.165 52.924 53.050 0.066 0.000 0.813 27 N CB 0.345 38.886 38.487 0.090 0.000 1.493 27 N HN -0.176 nan 8.380 nan 0.000 0.466 28 T N 1.124 115.720 114.554 0.070 0.000 2.912 28 T HA 0.706 5.056 4.350 -0.000 0.000 0.299 28 T C -1.220 173.554 174.700 0.124 0.000 1.052 28 T CA -0.323 61.822 62.100 0.075 0.000 0.996 28 T CB 1.184 70.073 68.868 0.035 0.000 1.070 28 T HN 0.564 nan 8.240 nan 0.000 0.465 29 I N 3.138 123.808 120.570 0.168 0.000 2.569 29 I HA 0.714 4.884 4.170 -0.000 0.000 0.290 29 I C -1.294 174.943 176.117 0.199 0.000 1.088 29 I CA -0.937 60.484 61.300 0.201 0.000 1.047 29 I CB 1.745 39.870 38.000 0.209 0.000 1.237 29 I HN 0.526 nan 8.210 nan 0.000 0.421 30 V N 3.200 123.230 119.914 0.193 0.000 2.540 30 V HA 0.820 4.940 4.120 -0.000 0.000 0.302 30 V C -0.417 175.806 176.094 0.216 0.000 1.035 30 V CA -0.310 62.096 62.300 0.177 0.000 0.873 30 V CB 1.173 33.065 31.823 0.114 0.000 0.992 30 V HN 0.869 nan 8.190 nan 0.000 0.428 31 T N 6.091 120.778 114.554 0.222 0.000 2.881 31 T HA 0.648 4.998 4.350 -0.000 0.000 0.291 31 T C -0.594 174.242 174.700 0.226 0.000 0.990 31 T CA -0.520 61.718 62.100 0.231 0.000 0.976 31 T CB 0.768 69.724 68.868 0.146 0.000 0.970 31 T HN 0.856 nan 8.240 nan 0.000 0.438 32 I N 4.036 124.701 120.570 0.158 0.000 2.312 32 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 32 I C 0.925 177.103 176.117 0.100 0.000 1.008 32 I CA -0.850 60.522 61.300 0.121 0.000 1.226 32 I CB 1.136 39.160 38.000 0.040 0.000 1.371 32 I HN 0.614 nan 8.210 nan 0.000 0.468 33 T N 1.830 116.474 114.554 0.150 0.000 3.057 33 T HA 0.434 4.784 4.350 -0.000 0.000 0.312 33 T C -0.069 174.673 174.700 0.070 0.000 1.227 33 T CA -0.139 62.029 62.100 0.114 0.000 0.929 33 T CB 1.095 70.072 68.868 0.182 0.000 1.986 33 T HN 0.759 nan 8.240 nan 0.000 0.579 34 D N -0.875 119.567 120.400 0.070 0.000 2.784 34 D HA 0.463 5.103 4.640 -0.000 0.000 0.256 34 D C -2.261 174.071 176.300 0.054 0.000 1.129 34 D CA -1.984 52.048 54.000 0.053 0.000 1.102 34 D CB -0.063 40.768 40.800 0.051 0.000 1.330 34 D HN 0.211 nan 8.370 nan 0.000 0.626 35 P HA -0.033 nan 4.420 nan 0.000 0.217 35 P C 0.343 177.669 177.300 0.043 0.000 1.150 35 P CA 1.318 64.439 63.100 0.036 0.000 0.832 35 P CB 0.115 31.832 31.700 0.028 0.000 0.787 36 D N -1.342 119.084 120.400 0.044 0.000 2.084 36 D HA -0.001 4.639 4.640 -0.000 0.000 0.196 36 D C 1.613 177.949 176.300 0.060 0.000 0.985 36 D CA 1.992 56.017 54.000 0.043 0.000 0.826 36 D CB -0.691 40.129 40.800 0.034 0.000 0.978 36 D HN 0.239 nan 8.370 nan 0.000 0.456 37 G N -0.233 108.610 108.800 0.072 0.000 2.363 37 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.213 37 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.213 37 G C -0.561 174.371 174.900 0.053 0.000 1.028 37 G CA -0.662 44.500 45.100 0.104 0.000 0.822 37 G HN 0.226 nan 8.290 nan 0.000 0.536 38 N N 2.175 120.901 118.700 0.042 0.000 2.457 38 N HA 0.391 5.131 4.740 -0.000 0.000 0.250 38 N C -2.833 172.692 175.510 0.026 0.000 0.982 38 N CA -1.548 51.514 53.050 0.019 0.000 0.941 38 N CB 1.519 40.017 38.487 0.020 0.000 1.120 38 N HN -0.032 nan 8.380 nan 0.000 0.505 39 P HA -0.152 nan 4.420 nan 0.000 0.263 39 P C 0.256 177.568 177.300 0.021 0.000 1.145 39 P CA 0.402 63.517 63.100 0.025 0.000 0.755 39 P CB 0.593 32.296 31.700 0.006 0.000 0.746 40 I N 0.735 121.296 120.570 -0.014 0.000 3.443 40 I HA 0.161 4.331 4.170 -0.000 0.000 0.277 40 I C 0.867 176.860 176.117 -0.207 0.000 1.169 40 I CA 1.335 62.548 61.300 -0.145 0.000 1.419 40 I CB -0.511 37.350 38.000 -0.232 0.000 1.331 40 I HN 0.270 nan 8.210 nan 0.000 0.458 41 T N 1.747 116.245 114.554 -0.093 0.000 2.893 41 T HA 0.424 4.774 4.350 -0.000 0.000 0.337 41 T C -1.974 172.775 174.700 0.083 0.000 1.587 41 T CA -0.595 61.469 62.100 -0.060 0.000 1.066 41 T CB 2.299 71.024 68.868 -0.239 0.000 1.414 41 T HN 0.269 nan 8.240 nan 0.000 0.488 42 W N 0.318 121.582 121.300 -0.061 0.000 3.047 42 W HA 0.873 5.533 4.660 -0.000 0.000 0.341 42 W C -1.234 175.271 176.519 -0.024 0.000 1.225 42 W CA -1.128 56.197 57.345 -0.033 0.000 1.150 42 W CB 1.030 30.471 29.460 -0.032 0.000 1.470 42 W HN 0.784 nan 8.180 nan 0.000 0.578 43 S N 0.861 116.592 115.700 0.053 0.000 2.543 43 S HA 0.632 5.102 4.470 -0.000 0.000 0.274 43 S C -1.124 173.564 174.600 0.148 0.000 1.149 43 S CA -0.103 58.018 58.200 -0.130 0.000 0.866 43 S CB 1.234 64.340 63.200 -0.156 0.000 1.111 43 S HN 0.975 nan 8.310 nan 0.000 0.457 44 S N 1.912 117.688 115.700 0.127 0.000 2.661 44 S HA 0.699 5.169 4.470 -0.000 0.000 0.285 44 S C 1.207 175.869 174.600 0.104 0.000 1.138 44 S CA -0.223 58.085 58.200 0.180 0.000 0.855 44 S CB 0.810 64.187 63.200 0.295 0.000 1.136 44 S HN 1.261 nan 8.310 nan 0.000 0.484 45 G N 0.153 109.018 108.800 0.109 0.000 2.479 45 G HA2 0.051 4.011 3.960 -0.000 0.000 0.220 45 G HA3 0.051 4.011 3.960 -0.000 0.000 0.220 45 G C 1.126 176.105 174.900 0.132 0.000 1.115 45 G CA 0.805 45.970 45.100 0.108 0.000 0.757 45 G HN 1.118 nan 8.290 nan 0.000 0.560 46 G N 0.282 109.158 108.800 0.127 0.000 2.408 46 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.215 46 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.215 46 G C 1.697 176.641 174.900 0.073 0.000 1.156 46 G CA 0.970 46.141 45.100 0.119 0.000 0.793 46 G HN 0.305 nan 8.290 nan 0.000 0.535 47 V N 1.891 121.830 119.914 0.043 0.000 2.490 47 V HA -0.064 4.056 4.120 -0.000 0.000 0.250 47 V C 1.710 177.762 176.094 -0.070 0.000 1.061 47 V CA 0.512 62.777 62.300 -0.058 0.000 1.064 47 V CB -0.629 31.076 31.823 -0.196 0.000 0.670 47 V HN 0.186 nan 8.190 nan 0.000 0.461 48 I N 0.616 121.160 120.570 -0.044 0.000 3.418 48 I HA 0.250 4.420 4.170 -0.000 0.000 0.279 48 I C 1.527 177.588 176.117 -0.093 0.000 1.143 48 I CA 0.379 61.631 61.300 -0.080 0.000 0.983 48 I CB -0.295 37.662 38.000 -0.071 0.000 1.558 48 I HN 0.194 nan 8.210 nan 0.000 0.766 49 G N 1.568 110.244 108.800 -0.207 0.000 3.197 49 G HA2 0.255 4.215 3.960 -0.000 0.000 0.257 49 G HA3 0.255 4.215 3.960 -0.000 0.000 0.257 49 G C -0.546 174.114 174.900 -0.400 0.000 0.835 49 G CA 0.168 45.110 45.100 -0.263 0.000 2.001 49 G HN 0.478 nan 8.290 nan 0.000 0.625 50 Y N -0.024 120.284 120.300 0.013 0.000 2.592 50 Y HA 0.500 5.050 4.550 0.000 0.000 0.334 50 Y C -0.199 175.720 175.900 0.032 0.000 1.136 50 Y CA -1.435 56.681 58.100 0.028 0.000 1.042 50 Y CB 2.651 41.127 38.460 0.028 0.000 1.325 50 Y HN 0.284 nan 8.280 nan 0.000 0.457 51 K N 1.436 121.990 120.400 0.256 0.000 2.607 51 K HA 0.753 5.073 4.320 -0.000 0.000 0.287 51 K C -0.099 176.559 176.600 0.096 0.000 0.996 51 K CA 0.175 56.547 56.287 0.141 0.000 0.876 51 K CB 1.408 33.975 32.500 0.112 0.000 1.496 51 K HN 1.054 nan 8.250 nan 0.000 0.415 52 G N 1.406 110.248 108.800 0.070 0.000 2.554 52 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.253 52 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.253 52 G C 0.592 175.512 174.900 0.032 0.000 1.172 52 G CA 1.112 46.241 45.100 0.049 0.000 0.950 52 G HN 1.404 nan 8.290 nan 0.000 0.557 53 S N 0.098 115.806 115.700 0.013 0.000 2.486 53 S HA 0.160 4.630 4.470 -0.000 0.000 0.220 53 S C 1.792 176.364 174.600 -0.046 0.000 1.011 53 S CA 0.978 59.178 58.200 -0.001 0.000 0.921 53 S CB 0.128 63.328 63.200 0.001 0.000 0.785 53 S HN 0.663 nan 8.310 nan 0.000 0.517 54 R N 1.547 121.991 120.500 -0.094 0.000 2.357 54 R HA 0.165 4.505 4.340 -0.000 0.000 0.202 54 R C 1.465 177.594 176.300 -0.285 0.000 1.047 54 R CA 0.491 56.435 56.100 -0.259 0.000 1.034 54 R CB -0.165 29.887 30.300 -0.413 0.000 0.875 54 R HN 0.453 nan 8.270 nan 0.000 0.473 55 K N -0.548 119.795 120.400 -0.095 0.000 2.361 55 K HA 0.026 4.346 4.320 -0.000 0.000 0.196 55 K C 1.816 178.406 176.600 -0.017 0.000 1.039 55 K CA 0.799 57.074 56.287 -0.020 0.000 1.001 55 K CB 0.398 32.928 32.500 0.051 0.000 0.795 55 K HN 0.200 nan 8.250 nan 0.000 0.495 56 G N 1.238 110.023 108.800 -0.026 0.000 2.813 56 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.209 56 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.209 56 G C 0.419 175.295 174.900 -0.039 0.000 1.150 56 G CA -0.010 45.078 45.100 -0.019 0.000 0.785 56 G HN 0.119 nan 8.290 nan 0.000 0.535 57 T N 3.056 117.570 114.554 -0.065 0.000 2.934 57 T HA 0.141 4.491 4.350 -0.000 0.000 0.306 57 T C -0.949 173.750 174.700 -0.001 0.000 1.042 57 T CA -0.519 61.551 62.100 -0.051 0.000 1.145 57 T CB 1.819 70.622 68.868 -0.109 0.000 0.982 57 T HN 0.063 nan 8.240 nan 0.000 0.544 58 P HA -0.138 nan 4.420 nan 0.000 0.222 58 P C 1.062 178.422 177.300 0.100 0.000 1.147 58 P CA 0.889 64.013 63.100 0.040 0.000 0.790 58 P CB 0.048 31.767 31.700 0.031 0.000 0.780 59 Y N 1.351 121.655 120.300 0.007 0.000 2.337 59 Y HA 0.128 4.678 4.550 -0.000 0.000 0.293 59 Y C 2.456 178.415 175.900 0.099 0.000 1.123 59 Y CA 1.138 59.269 58.100 0.052 0.000 1.201 59 Y CB -0.883 37.621 38.460 0.073 0.000 1.011 59 Y HN -0.070 nan 8.280 nan 0.000 0.545 60 A N 0.440 123.258 122.820 -0.004 0.000 1.898 60 A HA 0.098 4.418 4.320 -0.000 0.000 0.214 60 A C 2.313 179.873 177.584 -0.039 0.000 1.183 60 A CA 1.188 53.217 52.037 -0.013 0.000 0.622 60 A CB -1.309 17.744 19.000 0.088 0.000 0.824 60 A HN 0.506 nan 8.150 nan 0.000 0.444 61 A N -0.919 121.893 122.820 -0.013 0.000 2.172 61 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 61 A C 2.003 179.576 177.584 -0.018 0.000 1.154 61 A CA 1.603 53.638 52.037 -0.004 0.000 0.701 61 A CB -0.338 18.662 19.000 -0.001 0.000 0.789 61 A HN 0.699 nan 8.150 nan 0.000 0.465 62 Q N -1.152 118.620 119.800 -0.048 0.000 2.387 62 Q HA 0.223 4.563 4.340 -0.000 0.000 0.212 62 Q C 1.750 177.687 176.000 -0.105 0.000 0.925 62 Q CA 0.122 55.896 55.803 -0.048 0.000 0.901 62 Q CB -0.058 28.678 28.738 -0.004 0.000 1.020 62 Q HN 0.547 nan 8.270 nan 0.000 0.545 63 L N 0.712 121.796 121.223 -0.233 0.000 2.549 63 L HA -0.029 4.311 4.340 -0.000 0.000 0.229 63 L C 1.767 178.546 176.870 -0.151 0.000 1.158 63 L CA 0.797 55.473 54.840 -0.274 0.000 0.842 63 L CB -0.108 41.629 42.059 -0.537 0.000 0.952 63 L HN 0.358 nan 8.230 nan 0.000 0.452 64 A N -0.799 121.963 122.820 -0.098 0.000 1.881 64 A HA 0.111 4.431 4.320 -0.000 0.000 0.210 64 A C 2.393 179.953 177.584 -0.041 0.000 1.239 64 A CA 0.760 52.764 52.037 -0.055 0.000 0.629 64 A CB -0.713 18.280 19.000 -0.011 0.000 0.906 64 A HN 0.360 nan 8.150 nan 0.000 0.460 65 A N 0.055 122.862 122.820 -0.022 0.000 2.042 65 A HA -0.135 4.185 4.320 -0.000 0.000 0.222 65 A C 2.123 179.693 177.584 -0.023 0.000 1.167 65 A CA 1.691 53.723 52.037 -0.009 0.000 0.649 65 A CB -0.717 18.282 19.000 -0.002 0.000 0.809 65 A HN 0.489 nan 8.150 nan 0.000 0.457 66 L N -1.087 120.114 121.223 -0.038 0.000 2.044 66 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 66 L C 2.470 179.311 176.870 -0.048 0.000 1.075 66 L CA 1.573 56.390 54.840 -0.038 0.000 0.747 66 L CB -0.661 41.372 42.059 -0.043 0.000 0.903 66 L HN 0.352 nan 8.230 nan 0.000 0.435 67 D N 0.306 120.666 120.400 -0.067 0.000 2.123 67 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 67 D C 2.116 178.363 176.300 -0.089 0.000 0.992 67 D CA 1.568 55.517 54.000 -0.085 0.000 0.833 67 D CB 0.150 40.882 40.800 -0.113 0.000 0.954 67 D HN 0.256 nan 8.370 nan 0.000 0.455 68 A N 0.749 123.524 122.820 -0.075 0.000 1.865 68 A HA -0.015 4.304 4.320 -0.000 0.000 0.217 68 A C 2.437 179.991 177.584 -0.050 0.000 1.191 68 A CA 2.769 54.767 52.037 -0.065 0.000 0.623 68 A CB -1.261 17.729 19.000 -0.016 0.000 0.826 68 A HN 0.323 nan 8.150 nan 0.000 0.444 69 A N -0.127 122.674 122.820 -0.032 0.000 1.849 69 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 69 A C 2.158 179.730 177.584 -0.020 0.000 1.202 69 A CA 2.431 54.455 52.037 -0.021 0.000 0.629 69 A CB -0.755 18.236 19.000 -0.014 0.000 0.834 69 A HN 0.583 nan 8.150 nan 0.000 0.447 70 K N -0.243 120.143 120.400 -0.024 0.000 2.000 70 K HA -0.266 4.054 4.320 -0.000 0.000 0.218 70 K C 2.098 178.694 176.600 -0.007 0.000 1.053 70 K CA 2.198 58.477 56.287 -0.015 0.000 0.946 70 K CB -0.320 32.166 32.500 -0.024 0.000 0.723 70 K HN 0.446 nan 8.250 nan 0.000 0.446 71 K N -0.197 120.184 120.400 -0.032 0.000 2.127 71 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 71 K C 2.123 178.713 176.600 -0.016 0.000 1.047 71 K CA 1.524 57.795 56.287 -0.027 0.000 0.927 71 K CB -0.224 32.217 32.500 -0.098 0.000 0.716 71 K HN 0.331 nan 8.250 nan 0.000 0.450 72 A N 1.035 123.823 122.820 -0.054 0.000 1.930 72 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 72 A C 2.059 179.673 177.584 0.051 0.000 1.175 72 A CA 1.280 53.279 52.037 -0.063 0.000 0.627 72 A CB -0.362 18.606 19.000 -0.055 0.000 0.815 72 A HN 0.189 nan 8.150 nan 0.000 0.443 73 M N -0.523 119.109 119.600 0.053 0.000 2.319 73 M HA -0.047 4.433 4.480 -0.000 0.000 0.265 73 M C 2.221 178.583 176.300 0.102 0.000 1.068 73 M CA 1.086 56.427 55.300 0.067 0.000 1.118 73 M CB -0.331 32.291 32.600 0.036 0.000 1.395 73 M HN 0.432 nan 8.290 nan 0.000 0.435 74 A N -0.960 121.941 122.820 0.135 0.000 2.248 74 A HA -0.110 4.210 4.320 -0.000 0.000 0.210 74 A C 1.116 178.798 177.584 0.162 0.000 1.174 74 A CA 1.002 53.117 52.037 0.129 0.000 0.750 74 A CB -0.655 18.422 19.000 0.128 0.000 0.780 74 A HN 0.507 nan 8.150 nan 0.000 0.478 75 Y N -1.236 119.063 120.300 -0.001 0.000 2.467 75 Y HA 0.368 4.918 4.550 -0.000 0.000 0.250 75 Y C 1.635 177.538 175.900 0.005 0.000 1.155 75 Y CA -0.176 57.926 58.100 0.004 0.000 1.249 75 Y CB 0.325 38.790 38.460 0.009 0.000 1.146 75 Y HN 0.410 nan 8.280 nan 0.000 0.524 76 G N 0.715 109.596 108.800 0.134 0.000 2.149 76 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.235 76 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.235 76 G C 0.143 175.087 174.900 0.073 0.000 1.018 76 G CA 0.083 45.230 45.100 0.078 0.000 0.728 76 G HN 0.181 nan 8.290 nan 0.000 0.508 77 M N 0.452 120.101 119.600 0.080 0.000 2.239 77 M HA 0.474 4.954 4.480 -0.000 0.000 0.348 77 M C 1.199 177.519 176.300 0.033 0.000 1.239 77 M CA 0.546 55.877 55.300 0.052 0.000 1.114 77 M CB 0.781 33.403 32.600 0.037 0.000 1.641 77 M HN 0.230 nan 8.290 nan 0.000 0.453 78 Q N 1.628 121.443 119.800 0.025 0.000 2.517 78 Q HA 0.293 4.633 4.340 -0.000 0.000 0.188 78 Q C -0.026 175.980 176.000 0.009 0.000 0.736 78 Q CA 0.662 56.475 55.803 0.016 0.000 0.834 78 Q CB -0.117 28.630 28.738 0.016 0.000 1.198 78 Q HN 0.813 nan 8.270 nan 0.000 0.596 79 S N 0.992 116.696 115.700 0.007 0.000 2.565 79 S HA 0.657 5.127 4.470 -0.000 0.000 0.290 79 S C -0.125 174.473 174.600 -0.003 0.000 1.150 79 S CA -0.578 57.622 58.200 0.001 0.000 1.058 79 S CB 1.829 65.029 63.200 -0.000 0.000 1.032 79 S HN 0.204 nan 8.310 nan 0.000 0.510 80 V N -0.797 119.110 119.914 -0.012 0.000 2.655 80 V HA 0.558 4.678 4.120 -0.000 0.000 0.301 80 V C -1.575 174.495 176.094 -0.040 0.000 1.082 80 V CA -0.932 61.354 62.300 -0.023 0.000 0.899 80 V CB 1.164 32.974 31.823 -0.021 0.000 1.014 80 V HN 0.803 nan 8.190 nan 0.000 0.429 81 D N 3.306 123.673 120.400 -0.055 0.000 2.351 81 D HA 0.539 5.179 4.640 -0.000 0.000 0.251 81 D C -0.113 176.116 176.300 -0.118 0.000 1.137 81 D CA 0.264 54.220 54.000 -0.074 0.000 0.879 81 D CB 1.932 42.687 40.800 -0.075 0.000 1.181 81 D HN 0.583 nan 8.370 nan 0.000 0.448 82 V N 3.780 123.630 119.914 -0.106 0.000 2.612 82 V HA 0.493 4.613 4.120 -0.000 0.000 0.301 82 V C -0.146 175.854 176.094 -0.156 0.000 1.046 82 V CA -0.548 61.675 62.300 -0.128 0.000 0.946 82 V CB 1.354 33.135 31.823 -0.069 0.000 1.003 82 V HN 0.426 nan 8.190 nan 0.000 0.459 83 I N 5.533 125.977 120.570 -0.210 0.000 2.512 83 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 83 I C -0.600 175.502 176.117 -0.025 0.000 1.069 83 I CA -0.837 60.364 61.300 -0.164 0.000 1.056 83 I CB 1.993 39.787 38.000 -0.343 0.000 1.229 83 I HN 0.390 nan 8.210 nan 0.000 0.429 84 V N 3.239 123.164 119.914 0.018 0.000 2.630 84 V HA 0.686 4.806 4.120 -0.000 0.000 0.305 84 V C -0.235 175.907 176.094 0.081 0.000 1.046 84 V CA -0.741 61.591 62.300 0.054 0.000 0.934 84 V CB 1.719 33.554 31.823 0.020 0.000 1.003 84 V HN 0.739 nan 8.190 nan 0.000 0.451 85 R N 2.253 122.811 120.500 0.096 0.000 2.502 85 R HA 0.682 5.022 4.340 -0.000 0.000 0.298 85 R C 0.165 176.459 176.300 -0.009 0.000 1.018 85 R CA 0.070 56.225 56.100 0.092 0.000 0.899 85 R CB 1.746 32.176 30.300 0.217 0.000 1.181 85 R HN 1.654 nan 8.270 nan 0.000 0.444 86 G N 1.436 110.231 108.800 -0.009 0.000 2.756 86 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.678 86 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.678 86 G C -0.434 174.417 174.900 -0.082 0.000 1.349 86 G CA -0.904 44.170 45.100 -0.043 0.000 0.847 86 G HN 0.451 nan 8.290 nan 0.000 0.548 87 T N 0.244 114.735 114.554 -0.105 0.000 2.849 87 T HA 0.730 5.080 4.350 -0.000 0.000 0.284 87 T C 0.809 175.300 174.700 -0.348 0.000 1.004 87 T CA 0.749 62.742 62.100 -0.178 0.000 1.021 87 T CB 1.541 70.322 68.868 -0.145 0.000 1.013 87 T HN 2.058 nan 8.240 nan 0.000 0.527 88 G N -0.996 107.608 108.800 -0.327 0.000 2.655 88 G HA2 0.537 4.497 3.960 -0.000 0.000 0.296 88 G HA3 0.537 4.497 3.960 -0.000 0.000 0.296 88 G C 0.428 175.187 174.900 -0.235 0.000 1.485 88 G CA -0.124 44.762 45.100 -0.357 0.000 0.869 88 G HN 0.741 nan 8.290 nan 0.000 0.540 89 A N 0.380 123.069 122.820 -0.218 0.000 1.933 89 A HA 0.316 4.636 4.320 -0.000 0.000 0.218 89 A C 1.983 179.522 177.584 -0.075 0.000 1.175 89 A CA 2.352 54.317 52.037 -0.119 0.000 0.628 89 A CB -0.254 18.695 19.000 -0.085 0.000 0.814 89 A HN 1.802 nan 8.150 nan 0.000 0.444 90 G N -1.680 107.078 108.800 -0.070 0.000 4.222 90 G HA2 0.271 4.231 3.960 -0.000 0.000 0.301 90 G HA3 0.271 4.231 3.960 -0.000 0.000 0.301 90 G C 1.007 175.884 174.900 -0.038 0.000 1.171 90 G CA 0.047 45.126 45.100 -0.035 0.000 0.937 90 G HN 0.248 nan 8.290 nan 0.000 0.557 91 R N 0.693 121.156 120.500 -0.061 0.000 2.057 91 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 91 R C 1.930 178.213 176.300 -0.029 0.000 1.136 91 R CA 1.401 57.469 56.100 -0.054 0.000 0.952 91 R CB -0.129 30.123 30.300 -0.080 0.000 0.848 91 R HN 0.321 nan 8.270 nan 0.000 0.430 92 E N 0.396 120.579 120.200 -0.028 0.000 2.208 92 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 92 E C 1.806 178.403 176.600 -0.006 0.000 0.988 92 E CA 0.889 57.279 56.400 -0.016 0.000 0.828 92 E CB 0.081 29.771 29.700 -0.017 0.000 0.763 92 E HN 0.222 nan 8.360 nan 0.000 0.478 93 Q N -0.708 119.091 119.800 -0.003 0.000 2.297 93 Q HA 0.074 4.414 4.340 -0.000 0.000 0.204 93 Q C 1.771 177.776 176.000 0.008 0.000 0.962 93 Q CA 1.065 56.874 55.803 0.010 0.000 0.879 93 Q CB 0.039 28.791 28.738 0.023 0.000 0.947 93 Q HN 0.344 nan 8.270 nan 0.000 0.462 94 A N 0.160 122.982 122.820 0.003 0.000 2.067 94 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 94 A C 1.854 179.441 177.584 0.005 0.000 1.156 94 A CA 0.493 52.533 52.037 0.005 0.000 0.683 94 A CB -0.049 18.958 19.000 0.011 0.000 0.808 94 A HN 0.163 nan 8.150 nan 0.000 0.455 95 I N -0.227 120.344 120.570 0.002 0.000 2.296 95 I HA -0.070 4.100 4.170 -0.000 0.000 0.242 95 I C 2.308 178.425 176.117 0.000 0.000 1.087 95 I CA 1.052 62.352 61.300 -0.001 0.000 1.393 95 I CB -1.315 36.682 38.000 -0.005 0.000 1.093 95 I HN 0.312 nan 8.210 nan 0.000 0.421 96 R N 1.014 121.515 120.500 0.003 0.000 2.241 96 R HA -0.057 4.283 4.340 -0.000 0.000 0.224 96 R C 2.070 178.375 176.300 0.008 0.000 1.101 96 R CA 1.167 57.270 56.100 0.005 0.000 0.995 96 R CB -0.298 30.008 30.300 0.009 0.000 0.870 96 R HN 0.331 nan 8.270 nan 0.000 0.463 97 A N 0.565 123.389 122.820 0.007 0.000 2.123 97 A HA 0.048 4.368 4.320 -0.000 0.000 0.214 97 A C 1.917 179.502 177.584 0.001 0.000 1.152 97 A CA 0.621 52.661 52.037 0.005 0.000 0.728 97 A CB -0.010 18.991 19.000 0.001 0.000 0.814 97 A HN 0.159 nan 8.150 nan 0.000 0.464 98 L N -1.327 119.896 121.223 -0.000 0.000 2.357 98 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 98 L C 2.522 179.391 176.870 -0.002 0.000 1.075 98 L CA 0.206 55.045 54.840 -0.002 0.000 0.830 98 L CB -0.495 41.562 42.059 -0.004 0.000 0.996 98 L HN 0.309 nan 8.230 nan 0.000 0.467 99 Q N 1.189 120.988 119.800 -0.001 0.000 1.998 99 Q HA -0.150 4.190 4.340 -0.000 0.000 0.209 99 Q C 1.049 177.049 176.000 0.001 0.000 1.002 99 Q CA 1.746 57.549 55.803 -0.001 0.000 0.858 99 Q CB -0.343 28.395 28.738 0.000 0.000 0.932 99 Q HN 0.423 nan 8.270 nan 0.000 0.416 100 A N 0.960 123.782 122.820 0.003 0.000 2.412 100 A HA 0.408 4.728 4.320 -0.000 0.000 0.334 100 A C 0.050 177.636 177.584 0.004 0.000 1.419 100 A CA 0.021 52.061 52.037 0.004 0.000 0.930 100 A CB 0.255 19.259 19.000 0.007 0.000 1.149 100 A HN 0.285 nan 8.150 nan 0.000 0.515 101 S N 0.887 116.588 115.700 0.002 0.000 2.885 101 S HA 0.383 4.853 4.470 -0.000 0.000 0.238 101 S C 0.786 175.387 174.600 0.001 0.000 0.766 101 S CA 0.495 58.696 58.200 0.001 0.000 1.089 101 S CB -0.667 62.531 63.200 -0.002 0.000 1.396 101 S HN 2.360 nan 8.310 nan 0.000 0.509 102 G N 1.609 110.411 108.800 0.003 0.000 2.305 102 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.287 102 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.287 102 G C -0.334 174.568 174.900 0.004 0.000 1.036 102 G CA 0.651 45.753 45.100 0.004 0.000 0.887 102 G HN 0.786 nan 8.290 nan 0.000 0.505 103 L N -0.816 120.408 121.223 0.003 0.000 2.482 103 L HA 0.478 4.818 4.340 -0.000 0.000 0.263 103 L C -0.040 176.830 176.870 -0.000 0.000 0.957 103 L CA -0.678 54.163 54.840 0.002 0.000 0.836 103 L CB 2.063 44.122 42.059 0.000 0.000 1.324 103 L HN 0.408 nan 8.230 nan 0.000 0.406 104 Q N 2.798 122.598 119.800 -0.000 0.000 2.314 104 Q HA 0.324 4.664 4.340 -0.000 0.000 0.257 104 Q C -0.275 175.721 176.000 -0.007 0.000 0.975 104 Q CA -0.499 55.303 55.803 -0.002 0.000 0.933 104 Q CB 1.207 29.944 28.738 -0.001 0.000 1.195 104 Q HN 0.528 nan 8.270 nan 0.000 0.426 105 V N 2.826 122.735 119.914 -0.008 0.000 2.054 105 V HA 0.063 4.183 4.120 -0.000 0.000 0.243 105 V C 1.231 177.316 176.094 -0.015 0.000 1.480 105 V CA -0.005 62.288 62.300 -0.013 0.000 1.440 105 V CB -0.238 31.578 31.823 -0.012 0.000 1.489 105 V HN 0.877 nan 8.190 nan 0.000 0.502 106 K N 1.775 122.165 120.400 -0.016 0.000 2.242 106 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 106 K C 0.946 177.534 176.600 -0.019 0.000 1.045 106 K CA 1.626 57.904 56.287 -0.016 0.000 0.930 106 K CB 0.081 32.571 32.500 -0.016 0.000 0.726 106 K HN 0.789 nan 8.250 nan 0.000 0.462 107 S N -1.786 113.898 115.700 -0.026 0.000 2.655 107 S HA 0.509 4.979 4.470 -0.000 0.000 0.266 107 S C -1.973 172.606 174.600 -0.035 0.000 1.149 107 S CA -0.993 57.190 58.200 -0.028 0.000 0.818 107 S CB 0.956 64.138 63.200 -0.031 0.000 1.130 107 S HN 0.101 nan 8.310 nan 0.000 0.476 108 I N 2.103 122.654 120.570 -0.032 0.000 2.611 108 I HA 0.455 4.625 4.170 -0.000 0.000 0.287 108 I C -1.440 174.660 176.117 -0.028 0.000 1.184 108 I CA -0.549 60.731 61.300 -0.032 0.000 1.054 108 I CB 1.949 39.935 38.000 -0.022 0.000 1.257 108 I HN 0.456 nan 8.210 nan 0.000 0.435 109 V N 3.752 123.645 119.914 -0.035 0.000 2.735 109 V HA 0.372 4.492 4.120 -0.000 0.000 0.310 109 V C -0.812 175.276 176.094 -0.011 0.000 1.061 109 V CA -0.643 61.644 62.300 -0.022 0.000 0.913 109 V CB 2.371 34.177 31.823 -0.028 0.000 1.005 109 V HN 0.675 nan 8.190 nan 0.000 0.428 110 D N 2.217 122.619 120.400 0.003 0.000 2.485 110 D HA 0.283 4.923 4.640 -0.000 0.000 0.229 110 D C -0.596 175.723 176.300 0.031 0.000 1.101 110 D CA -0.159 53.850 54.000 0.015 0.000 0.906 110 D CB 0.754 41.561 40.800 0.011 0.000 1.019 110 D HN 0.583 nan 8.370 nan 0.000 0.516 111 D N 3.043 123.473 120.400 0.048 0.000 2.638 111 D HA 0.151 4.791 4.640 -0.000 0.000 0.245 111 D C -0.831 175.520 176.300 0.085 0.000 1.176 111 D CA -0.397 53.644 54.000 0.068 0.000 0.996 111 D CB 0.151 41.002 40.800 0.084 0.000 1.012 111 D HN 0.108 nan 8.370 nan 0.000 0.515 112 T N 3.957 118.553 114.554 0.070 0.000 2.767 112 T HA 0.376 4.726 4.350 -0.000 0.000 0.288 112 T C -2.193 172.555 174.700 0.080 0.000 0.963 112 T CA -1.261 60.884 62.100 0.075 0.000 1.019 112 T CB 1.540 70.439 68.868 0.053 0.000 0.923 112 T HN 0.275 nan 8.240 nan 0.000 0.468 113 P HA 0.175 nan 4.420 nan 0.000 0.264 113 P C -0.888 176.470 177.300 0.096 0.000 1.229 113 P CA -0.147 63.010 63.100 0.094 0.000 0.780 113 P CB 0.541 32.297 31.700 0.093 0.000 0.808 114 V N 6.697 126.677 119.914 0.110 0.000 2.380 114 V HA 0.326 4.446 4.120 -0.000 0.000 0.286 114 V C -2.170 174.028 176.094 0.173 0.000 1.015 114 V CA -2.310 60.051 62.300 0.102 0.000 0.834 114 V CB 1.581 33.435 31.823 0.052 0.000 1.009 114 V HN 0.474 nan 8.190 nan 0.000 0.428 115 P HA 0.224 nan 4.420 nan 0.000 0.269 115 P C -0.612 176.860 177.300 0.286 0.000 1.209 115 P CA -0.016 63.216 63.100 0.220 0.000 0.776 115 P CB 0.614 32.383 31.700 0.115 0.000 0.876 116 H N 1.099 120.180 119.070 0.018 0.000 2.704 116 H HA 0.250 4.806 4.556 -0.000 0.000 0.315 116 H C -0.045 175.292 175.328 0.014 0.000 1.117 116 H CA -0.515 55.542 56.048 0.016 0.000 1.129 116 H CB -1.461 28.309 29.762 0.013 0.000 1.439 116 H HN 0.509 nan 8.280 nan 0.000 0.528 117 N N -0.458 118.311 118.700 0.115 0.000 2.937 117 N HA -0.110 4.630 4.740 -0.000 0.000 0.266 117 N C 0.489 176.034 175.510 0.059 0.000 1.141 117 N CA 0.129 53.219 53.050 0.068 0.000 0.662 117 N CB -0.706 37.812 38.487 0.052 0.000 1.001 117 N HN 0.634 nan 8.380 nan 0.000 0.569 118 G N -0.193 108.639 108.800 0.053 0.000 2.529 118 G HA2 0.246 4.206 3.960 -0.000 0.000 0.220 118 G HA3 0.246 4.206 3.960 -0.000 0.000 0.220 118 G C 0.305 175.217 174.900 0.020 0.000 1.976 118 G CA 0.289 45.409 45.100 0.034 0.000 0.789 118 G HN 0.498 nan 8.290 nan 0.000 0.695 119 C N 1.276 120.585 119.300 0.015 0.000 2.536 119 C HA 0.596 5.056 4.460 -0.000 0.000 0.396 119 C C 0.937 175.928 174.990 0.001 0.000 1.279 119 C CA -0.838 58.181 59.018 0.002 0.000 2.148 119 C CB 0.359 28.094 27.740 -0.008 0.000 2.584 119 C HN 0.588 nan 8.230 nan 0.000 0.579 120 R N 2.776 123.273 120.500 -0.005 0.000 2.537 120 R HA 0.245 4.585 4.340 -0.000 0.000 0.280 120 R C -2.238 174.050 176.300 -0.021 0.000 1.058 120 R CA -0.461 55.636 56.100 -0.005 0.000 1.057 120 R CB 0.078 30.374 30.300 -0.008 0.000 0.973 120 R HN 0.518 nan 8.270 nan 0.000 0.438 121 P HA 0.121 nan 4.420 nan 0.000 0.274 121 P C -0.607 176.644 177.300 -0.082 0.000 1.256 121 P CA -0.508 62.564 63.100 -0.046 0.000 0.795 121 P CB 0.601 32.322 31.700 0.034 0.000 1.038 122 K N 0.422 120.707 120.400 -0.191 0.000 2.244 122 K HA -0.031 4.289 4.320 -0.000 0.000 0.242 122 K C 1.379 177.947 176.600 -0.053 0.000 1.082 122 K CA 0.154 56.342 56.287 -0.166 0.000 0.841 122 K CB 0.093 32.411 32.500 -0.304 0.000 1.129 122 K HN 0.351 nan 8.250 nan 0.000 0.516 123 K N 1.179 121.567 120.400 -0.021 0.000 2.044 123 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 123 K C 1.965 178.617 176.600 0.086 0.000 1.049 123 K CA 1.195 57.497 56.287 0.025 0.000 0.945 123 K CB 0.013 32.522 32.500 0.014 0.000 0.724 123 K HN 0.341 nan 8.250 nan 0.000 0.440 124 K N -0.065 120.406 120.400 0.119 0.000 2.049 124 K HA -0.203 4.117 4.320 -0.000 0.000 0.219 124 K C 1.581 178.385 176.600 0.340 0.000 1.056 124 K CA 2.076 58.503 56.287 0.234 0.000 0.946 124 K CB -0.223 32.488 32.500 0.352 0.000 0.723 124 K HN 0.122 nan 8.250 nan 0.000 0.453 125 F N 0.504 120.425 119.950 -0.049 0.000 2.811 125 F HA 0.107 4.634 4.527 -0.000 0.000 0.301 125 F C 1.569 177.352 175.800 -0.029 0.000 1.151 125 F CA 0.371 58.343 58.000 -0.046 0.000 1.412 125 F CB -0.136 38.836 39.000 -0.046 0.000 1.113 125 F HN -0.043 nan 8.300 nan 0.000 0.579 126 R N 0.340 120.936 120.500 0.161 0.000 2.346 126 R HA 0.023 4.363 4.340 -0.000 0.000 0.225 126 R C 1.068 177.399 176.300 0.051 0.000 0.987 126 R CA 0.003 56.154 56.100 0.084 0.000 1.106 126 R CB -0.048 30.283 30.300 0.052 0.000 1.090 126 R HN -0.059 nan 8.270 nan 0.000 0.502 127 K N 0.766 121.192 120.400 0.043 0.000 2.589 127 K HA 0.108 4.428 4.320 -0.000 0.000 0.204 127 K C -0.214 176.391 176.600 0.009 0.000 1.029 127 K CA 0.067 56.362 56.287 0.015 0.000 1.177 127 K CB 0.654 33.152 32.500 -0.005 0.000 0.902 127 K HN 0.075 nan 8.250 nan 0.000 0.501 128 A N 0.514 123.348 122.820 0.022 0.000 2.545 128 A HA 0.391 4.711 4.320 -0.000 0.000 0.300 128 A C -0.182 177.415 177.584 0.022 0.000 1.252 128 A CA -0.475 51.573 52.037 0.019 0.000 0.753 128 A CB 0.908 19.923 19.000 0.026 0.000 1.144 128 A HN 0.072 nan 8.150 nan 0.000 0.457 129 S N 0.000 115.709 115.700 0.014 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.208 58.200 0.013 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