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 2wdh_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 0.000 176.568 176.600 -0.053 0.000 0.988 11 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 11 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 12 R N 1.685 122.178 120.500 -0.012 0.000 2.583 12 R HA 0.291 4.631 4.340 -0.000 0.000 0.268 12 R C -0.974 175.338 176.300 0.021 0.000 1.101 12 R CA 0.074 56.180 56.100 0.010 0.000 1.180 12 R CB 0.973 31.298 30.300 0.042 0.000 1.128 12 R HN 0.364 nan 8.270 nan 0.000 0.568 13 Q N 0.682 120.509 119.800 0.045 0.000 2.353 13 Q HA 0.377 4.717 4.340 -0.000 0.000 0.275 13 Q C -1.668 174.381 176.000 0.082 0.000 1.029 13 Q CA -0.995 54.859 55.803 0.086 0.000 0.848 13 Q CB 2.840 31.593 28.738 0.025 0.000 1.390 13 Q HN 0.543 nan 8.270 nan 0.000 0.401 14 V N -1.820 118.157 119.914 0.105 0.000 2.823 14 V HA 0.903 5.023 4.120 -0.000 0.000 0.312 14 V C 0.111 176.241 176.094 0.061 0.000 1.072 14 V CA -0.159 62.184 62.300 0.070 0.000 0.937 14 V CB 1.369 33.231 31.823 0.065 0.000 1.013 14 V HN 0.960 nan 8.190 nan 0.000 0.430 15 A N 2.487 125.332 122.820 0.042 0.000 1.843 15 A HA 0.226 4.546 4.320 -0.000 0.000 0.213 15 A C 1.544 179.145 177.584 0.027 0.000 1.239 15 A CA 1.324 53.381 52.037 0.033 0.000 0.606 15 A CB -0.688 18.327 19.000 0.024 0.000 0.903 15 A HN 1.149 nan 8.150 nan 0.000 0.455 16 S N -0.233 115.480 115.700 0.022 0.000 2.481 16 S HA 0.501 4.971 4.470 -0.000 0.000 0.276 16 S C 0.318 174.929 174.600 0.017 0.000 1.247 16 S CA -0.013 58.196 58.200 0.015 0.000 1.053 16 S CB 0.245 63.451 63.200 0.011 0.000 0.925 16 S HN 0.753 nan 8.310 nan 0.000 0.491 17 G N 3.204 112.011 108.800 0.011 0.000 3.209 17 G HA2 0.714 4.674 3.960 -0.000 0.000 0.236 17 G HA3 0.714 4.674 3.960 -0.000 0.000 0.236 17 G C -1.112 173.785 174.900 -0.005 0.000 1.329 17 G CA -0.831 44.277 45.100 0.012 0.000 1.015 17 G HN 0.710 nan 8.290 nan 0.000 0.571 18 R N -1.129 119.368 120.500 -0.005 0.000 2.515 18 R HA 0.582 4.922 4.340 -0.000 0.000 0.278 18 R C -1.050 175.215 176.300 -0.058 0.000 1.107 18 R CA -0.466 55.599 56.100 -0.058 0.000 0.945 18 R CB 1.673 31.938 30.300 -0.058 0.000 1.219 18 R HN 0.826 nan 8.270 nan 0.000 0.434 19 A N 3.718 126.463 122.820 -0.126 0.000 2.312 19 A HA 0.597 4.917 4.320 -0.000 0.000 0.326 19 A C -1.584 175.889 177.584 -0.186 0.000 1.172 19 A CA -0.355 51.639 52.037 -0.071 0.000 0.821 19 A CB 0.619 19.598 19.000 -0.036 0.000 1.166 19 A HN 0.686 nan 8.150 nan 0.000 0.493 20 Y N 1.400 121.720 120.300 0.033 0.000 2.331 20 Y HA 0.522 5.072 4.550 -0.000 0.000 0.334 20 Y C -0.589 175.349 175.900 0.064 0.000 0.960 20 Y CA -0.353 57.773 58.100 0.044 0.000 1.130 20 Y CB 1.869 40.349 38.460 0.034 0.000 1.164 20 Y HN 0.499 nan 8.280 nan 0.000 0.458 21 I N 3.459 124.153 120.570 0.207 0.000 2.362 21 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 21 I C -0.623 175.625 176.117 0.218 0.000 0.994 21 I CA -0.713 60.687 61.300 0.166 0.000 1.158 21 I CB 0.985 39.035 38.000 0.084 0.000 1.315 21 I HN 0.511 nan 8.210 nan 0.000 0.451 22 H N 5.831 124.955 119.070 0.089 0.000 2.685 22 H HA 0.697 5.253 4.556 -0.000 0.000 0.286 22 H C -0.308 175.046 175.328 0.044 0.000 1.102 22 H CA -0.730 55.360 56.048 0.071 0.000 1.254 22 H CB 0.921 30.720 29.762 0.063 0.000 1.397 22 H HN 0.684 nan 8.280 nan 0.000 0.473 23 A N 4.508 127.233 122.820 -0.158 0.000 2.457 23 A HA 0.388 4.708 4.320 -0.000 0.000 0.298 23 A C 0.504 177.917 177.584 -0.284 0.000 1.288 23 A CA 0.148 52.075 52.037 -0.184 0.000 0.956 23 A CB -0.111 18.800 19.000 -0.149 0.000 1.135 23 A HN 0.668 nan 8.150 nan 0.000 0.535 24 S N 1.386 116.964 115.700 -0.204 0.000 2.589 24 S HA 0.698 5.168 4.470 -0.000 0.000 0.272 24 S C 0.392 174.900 174.600 -0.153 0.000 1.096 24 S CA -0.072 58.070 58.200 -0.096 0.000 0.985 24 S CB 0.385 63.599 63.200 0.023 0.000 1.278 24 S HN 0.597 nan 8.310 nan 0.000 0.528 25 Y N -0.143 120.147 120.300 -0.017 0.000 2.723 25 Y HA 0.435 4.985 4.550 -0.000 0.000 0.272 25 Y C 1.543 177.442 175.900 -0.001 0.000 1.142 25 Y CA -0.287 57.805 58.100 -0.013 0.000 1.217 25 Y CB 0.176 38.628 38.460 -0.013 0.000 1.391 25 Y HN 0.453 nan 8.280 nan 0.000 0.479 26 N N 0.893 119.703 118.700 0.183 0.000 2.268 26 N HA 0.129 4.869 4.740 -0.000 0.000 0.204 26 N C -0.493 175.064 175.510 0.078 0.000 1.124 26 N CA 0.401 53.516 53.050 0.109 0.000 0.838 26 N CB 0.360 38.908 38.487 0.101 0.000 0.994 26 N HN 0.320 nan 8.380 nan 0.000 0.489 27 N N -0.783 117.961 118.700 0.072 0.000 4.397 27 N HA 0.050 4.790 4.740 -0.000 0.000 0.215 27 N C -2.080 173.467 175.510 0.061 0.000 1.272 27 N CA -0.159 52.931 53.050 0.066 0.000 0.813 27 N CB 0.317 38.858 38.487 0.090 0.000 1.493 27 N HN -0.173 nan 8.380 nan 0.000 0.466 28 T N 1.126 115.722 114.554 0.071 0.000 2.912 28 T HA 0.708 5.058 4.350 -0.000 0.000 0.299 28 T C -1.228 173.547 174.700 0.125 0.000 1.052 28 T CA -0.322 61.823 62.100 0.075 0.000 0.996 28 T CB 1.197 70.086 68.868 0.035 0.000 1.070 28 T HN 0.564 nan 8.240 nan 0.000 0.465 29 I N 3.155 123.826 120.570 0.169 0.000 2.569 29 I HA 0.707 4.877 4.170 -0.000 0.000 0.290 29 I C -1.292 174.947 176.117 0.204 0.000 1.088 29 I CA -0.924 60.499 61.300 0.205 0.000 1.047 29 I CB 1.721 39.851 38.000 0.217 0.000 1.237 29 I HN 0.527 nan 8.210 nan 0.000 0.421 30 V N 3.207 123.239 119.914 0.196 0.000 2.540 30 V HA 0.823 4.943 4.120 -0.000 0.000 0.302 30 V C -0.434 175.792 176.094 0.219 0.000 1.035 30 V CA -0.309 62.098 62.300 0.179 0.000 0.873 30 V CB 1.196 33.088 31.823 0.114 0.000 0.992 30 V HN 0.864 nan 8.190 nan 0.000 0.428 31 T N 6.063 120.754 114.554 0.229 0.000 2.879 31 T HA 0.652 5.002 4.350 -0.000 0.000 0.290 31 T C -0.598 174.243 174.700 0.234 0.000 0.993 31 T CA -0.527 61.717 62.100 0.240 0.000 0.975 31 T CB 0.806 69.771 68.868 0.161 0.000 0.981 31 T HN 0.871 nan 8.240 nan 0.000 0.439 32 I N 4.001 124.668 120.570 0.162 0.000 2.330 32 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 32 I C 0.922 177.100 176.117 0.102 0.000 1.001 32 I CA -0.850 60.523 61.300 0.121 0.000 1.193 32 I CB 1.113 39.137 38.000 0.040 0.000 1.345 32 I HN 0.616 nan 8.210 nan 0.000 0.461 33 T N 1.896 116.542 114.554 0.153 0.000 3.057 33 T HA 0.419 4.769 4.350 -0.000 0.000 0.312 33 T C -0.041 174.701 174.700 0.070 0.000 1.227 33 T CA -0.084 62.086 62.100 0.117 0.000 0.929 33 T CB 1.024 70.005 68.868 0.189 0.000 1.986 33 T HN 0.762 nan 8.240 nan 0.000 0.579 34 D N -0.866 119.576 120.400 0.070 0.000 2.784 34 D HA 0.461 5.101 4.640 -0.000 0.000 0.256 34 D C -2.268 174.063 176.300 0.053 0.000 1.129 34 D CA -1.970 52.062 54.000 0.053 0.000 1.102 34 D CB -0.053 40.778 40.800 0.051 0.000 1.330 34 D HN 0.209 nan 8.370 nan 0.000 0.626 35 P HA -0.028 nan 4.420 nan 0.000 0.217 35 P C 0.340 177.666 177.300 0.043 0.000 1.150 35 P CA 1.309 64.430 63.100 0.035 0.000 0.832 35 P CB 0.116 31.833 31.700 0.028 0.000 0.787 36 D N -1.317 119.109 120.400 0.044 0.000 2.084 36 D HA -0.003 4.637 4.640 -0.000 0.000 0.196 36 D C 1.618 177.955 176.300 0.061 0.000 0.985 36 D CA 2.004 56.030 54.000 0.043 0.000 0.826 36 D CB -0.697 40.123 40.800 0.034 0.000 0.978 36 D HN 0.240 nan 8.370 nan 0.000 0.456 37 G N -0.272 108.572 108.800 0.073 0.000 2.363 37 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.213 37 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.213 37 G C -0.561 174.372 174.900 0.055 0.000 1.028 37 G CA -0.660 44.504 45.100 0.106 0.000 0.822 37 G HN 0.224 nan 8.290 nan 0.000 0.536 38 N N 2.160 120.886 118.700 0.044 0.000 2.457 38 N HA 0.392 5.132 4.740 -0.000 0.000 0.250 38 N C -2.843 172.684 175.510 0.027 0.000 0.982 38 N CA -1.547 51.516 53.050 0.021 0.000 0.941 38 N CB 1.553 40.052 38.487 0.020 0.000 1.120 38 N HN -0.036 nan 8.380 nan 0.000 0.505 39 P HA -0.148 nan 4.420 nan 0.000 0.262 39 P C 0.257 177.571 177.300 0.023 0.000 1.151 39 P CA 0.397 63.514 63.100 0.028 0.000 0.757 39 P CB 0.596 32.301 31.700 0.008 0.000 0.754 40 I N 0.718 121.282 120.570 -0.010 0.000 3.443 40 I HA 0.162 4.332 4.170 -0.000 0.000 0.277 40 I C 0.841 176.838 176.117 -0.200 0.000 1.169 40 I CA 1.321 62.536 61.300 -0.142 0.000 1.419 40 I CB -0.510 37.352 38.000 -0.229 0.000 1.331 40 I HN 0.267 nan 8.210 nan 0.000 0.458 41 T N 1.826 116.328 114.554 -0.087 0.000 2.893 41 T HA 0.422 4.772 4.350 -0.000 0.000 0.337 41 T C -1.966 172.785 174.700 0.086 0.000 1.587 41 T CA -0.597 61.471 62.100 -0.054 0.000 1.066 41 T CB 2.298 71.025 68.868 -0.234 0.000 1.414 41 T HN 0.270 nan 8.240 nan 0.000 0.488 42 W N 0.353 121.619 121.300 -0.058 0.000 3.047 42 W HA 0.874 5.534 4.660 0.000 0.000 0.341 42 W C -1.219 175.287 176.519 -0.021 0.000 1.225 42 W CA -1.143 56.184 57.345 -0.030 0.000 1.150 42 W CB 1.033 30.477 29.460 -0.028 0.000 1.470 42 W HN 0.784 nan 8.180 nan 0.000 0.578 43 S N 0.861 116.585 115.700 0.040 0.000 2.543 43 S HA 0.642 5.112 4.470 -0.000 0.000 0.274 43 S C -1.133 173.550 174.600 0.138 0.000 1.149 43 S CA -0.111 58.001 58.200 -0.146 0.000 0.866 43 S CB 1.241 64.342 63.200 -0.165 0.000 1.111 43 S HN 0.976 nan 8.310 nan 0.000 0.457 44 S N 1.864 117.636 115.700 0.120 0.000 2.661 44 S HA 0.692 5.162 4.470 -0.000 0.000 0.285 44 S C 1.203 175.864 174.600 0.103 0.000 1.138 44 S CA -0.229 58.078 58.200 0.179 0.000 0.855 44 S CB 0.804 64.182 63.200 0.297 0.000 1.136 44 S HN 1.276 nan 8.310 nan 0.000 0.484 45 G N 0.150 109.015 108.800 0.108 0.000 2.499 45 G HA2 0.044 4.004 3.960 -0.000 0.000 0.221 45 G HA3 0.044 4.004 3.960 -0.000 0.000 0.221 45 G C 1.108 176.086 174.900 0.131 0.000 1.109 45 G CA 0.817 45.982 45.100 0.108 0.000 0.749 45 G HN 1.125 nan 8.290 nan 0.000 0.568 46 G N 0.211 109.086 108.800 0.126 0.000 2.426 46 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.214 46 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.214 46 G C 1.684 176.628 174.900 0.073 0.000 1.156 46 G CA 0.936 46.107 45.100 0.119 0.000 0.802 46 G HN 0.303 nan 8.290 nan 0.000 0.534 47 V N 1.906 121.844 119.914 0.041 0.000 2.490 47 V HA -0.062 4.058 4.120 -0.000 0.000 0.250 47 V C 1.709 177.761 176.094 -0.070 0.000 1.061 47 V CA 0.517 62.782 62.300 -0.060 0.000 1.064 47 V CB -0.622 31.079 31.823 -0.203 0.000 0.670 47 V HN 0.186 nan 8.190 nan 0.000 0.461 48 I N 0.600 121.143 120.570 -0.045 0.000 3.432 48 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 48 I C 1.530 177.592 176.117 -0.092 0.000 1.127 48 I CA 0.380 61.631 61.300 -0.081 0.000 0.962 48 I CB -0.306 37.650 38.000 -0.074 0.000 1.550 48 I HN 0.193 nan 8.210 nan 0.000 0.736 49 G N 1.504 110.181 108.800 -0.205 0.000 3.197 49 G HA2 0.256 4.216 3.960 -0.000 0.000 0.257 49 G HA3 0.256 4.216 3.960 -0.000 0.000 0.257 49 G C -0.545 174.124 174.900 -0.386 0.000 0.835 49 G CA 0.168 45.113 45.100 -0.258 0.000 2.001 49 G HN 0.476 nan 8.290 nan 0.000 0.625 50 Y N -0.036 120.272 120.300 0.014 0.000 2.592 50 Y HA 0.501 5.051 4.550 -0.000 0.000 0.334 50 Y C -0.198 175.722 175.900 0.032 0.000 1.136 50 Y CA -1.439 56.678 58.100 0.028 0.000 1.042 50 Y CB 2.656 41.134 38.460 0.029 0.000 1.325 50 Y HN 0.281 nan 8.280 nan 0.000 0.457 51 K N 1.432 121.984 120.400 0.254 0.000 2.607 51 K HA 0.748 5.068 4.320 -0.000 0.000 0.287 51 K C -0.104 176.552 176.600 0.094 0.000 0.996 51 K CA 0.182 56.553 56.287 0.139 0.000 0.876 51 K CB 1.411 33.978 32.500 0.111 0.000 1.496 51 K HN 1.052 nan 8.250 nan 0.000 0.415 52 G N 1.413 110.254 108.800 0.068 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 0.594 175.513 174.900 0.031 0.000 1.172 52 G CA 1.125 46.253 45.100 0.047 0.000 0.950 52 G HN 1.411 nan 8.290 nan 0.000 0.557 53 S N 0.098 115.804 115.700 0.011 0.000 2.486 53 S HA 0.161 4.631 4.470 -0.000 0.000 0.220 53 S C 1.789 176.360 174.600 -0.048 0.000 1.011 53 S CA 0.979 59.177 58.200 -0.003 0.000 0.921 53 S CB 0.128 63.328 63.200 0.000 0.000 0.785 53 S HN 0.663 nan 8.310 nan 0.000 0.517 54 R N 1.534 121.975 120.500 -0.097 0.000 2.357 54 R HA 0.167 4.507 4.340 -0.000 0.000 0.202 54 R C 1.449 177.577 176.300 -0.287 0.000 1.047 54 R CA 0.487 56.429 56.100 -0.264 0.000 1.034 54 R CB -0.162 29.885 30.300 -0.422 0.000 0.875 54 R HN 0.451 nan 8.270 nan 0.000 0.473 55 K N -0.574 119.768 120.400 -0.097 0.000 2.361 55 K HA 0.031 4.351 4.320 -0.000 0.000 0.196 55 K C 1.797 178.387 176.600 -0.016 0.000 1.039 55 K CA 0.759 57.034 56.287 -0.021 0.000 1.001 55 K CB 0.442 32.972 32.500 0.050 0.000 0.795 55 K HN 0.199 nan 8.250 nan 0.000 0.495 56 G N 1.209 109.993 108.800 -0.027 0.000 2.813 56 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.209 56 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.209 56 G C 0.418 175.295 174.900 -0.039 0.000 1.150 56 G CA -0.021 45.068 45.100 -0.018 0.000 0.785 56 G HN 0.115 nan 8.290 nan 0.000 0.535 57 T N 3.137 117.652 114.554 -0.064 0.000 2.908 57 T HA 0.138 4.488 4.350 -0.000 0.000 0.301 57 T C -0.947 173.753 174.700 0.001 0.000 1.019 57 T CA -0.509 61.562 62.100 -0.049 0.000 1.152 57 T CB 1.811 70.616 68.868 -0.106 0.000 0.966 57 T HN 0.070 nan 8.240 nan 0.000 0.540 58 P HA -0.142 nan 4.420 nan 0.000 0.222 58 P C 1.059 178.418 177.300 0.099 0.000 1.147 58 P CA 0.894 64.018 63.100 0.040 0.000 0.790 58 P CB 0.052 31.770 31.700 0.031 0.000 0.780 59 Y N 1.350 121.655 120.300 0.009 0.000 2.337 59 Y HA 0.122 4.672 4.550 -0.000 0.000 0.293 59 Y C 2.464 178.426 175.900 0.103 0.000 1.123 59 Y CA 1.164 59.297 58.100 0.054 0.000 1.201 59 Y CB -0.872 37.633 38.460 0.075 0.000 1.011 59 Y HN -0.069 nan 8.280 nan 0.000 0.545 60 A N 0.430 123.249 122.820 -0.000 0.000 1.898 60 A HA 0.093 4.413 4.320 -0.000 0.000 0.214 60 A C 2.313 179.875 177.584 -0.036 0.000 1.183 60 A CA 1.194 53.229 52.037 -0.004 0.000 0.622 60 A CB -1.312 17.750 19.000 0.103 0.000 0.824 60 A HN 0.507 nan 8.150 nan 0.000 0.444 61 A N -0.922 121.891 122.820 -0.012 0.000 2.172 61 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 61 A C 2.005 179.577 177.584 -0.019 0.000 1.154 61 A CA 1.610 53.644 52.037 -0.004 0.000 0.701 61 A CB -0.337 18.662 19.000 -0.001 0.000 0.789 61 A HN 0.700 nan 8.150 nan 0.000 0.465 62 Q N -1.169 118.601 119.800 -0.049 0.000 2.462 62 Q HA 0.226 4.566 4.340 -0.000 0.000 0.224 62 Q C 1.735 177.670 176.000 -0.109 0.000 0.911 62 Q CA 0.110 55.882 55.803 -0.051 0.000 0.925 62 Q CB -0.051 28.682 28.738 -0.008 0.000 1.063 62 Q HN 0.546 nan 8.270 nan 0.000 0.572 63 L N 0.714 121.795 121.223 -0.236 0.000 2.549 63 L HA -0.012 4.328 4.340 -0.000 0.000 0.229 63 L C 1.734 178.511 176.870 -0.154 0.000 1.158 63 L CA 0.772 55.446 54.840 -0.277 0.000 0.842 63 L CB -0.099 41.640 42.059 -0.533 0.000 0.952 63 L HN 0.356 nan 8.230 nan 0.000 0.452 64 A N -0.821 121.940 122.820 -0.099 0.000 1.909 64 A HA 0.123 4.443 4.320 -0.000 0.000 0.210 64 A C 2.383 179.941 177.584 -0.042 0.000 1.273 64 A CA 0.744 52.747 52.037 -0.056 0.000 0.654 64 A CB -0.675 18.318 19.000 -0.012 0.000 0.945 64 A HN 0.358 nan 8.150 nan 0.000 0.471 65 A N 0.058 122.863 122.820 -0.024 0.000 2.032 65 A HA -0.119 4.201 4.320 -0.000 0.000 0.221 65 A C 2.113 179.682 177.584 -0.025 0.000 1.165 65 A CA 1.652 53.683 52.037 -0.011 0.000 0.645 65 A CB -0.698 18.300 19.000 -0.003 0.000 0.807 65 A HN 0.487 nan 8.150 nan 0.000 0.453 66 L N -1.095 120.104 121.223 -0.040 0.000 2.044 66 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 66 L C 2.455 179.295 176.870 -0.050 0.000 1.075 66 L CA 1.549 56.365 54.840 -0.040 0.000 0.747 66 L CB -0.646 41.385 42.059 -0.045 0.000 0.903 66 L HN 0.343 nan 8.230 nan 0.000 0.435 67 D N 0.310 120.668 120.400 -0.069 0.000 2.123 67 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 67 D C 2.112 178.358 176.300 -0.091 0.000 0.992 67 D CA 1.526 55.474 54.000 -0.087 0.000 0.833 67 D CB 0.171 40.901 40.800 -0.116 0.000 0.954 67 D HN 0.255 nan 8.370 nan 0.000 0.455 68 A N 0.756 123.530 122.820 -0.078 0.000 1.858 68 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 68 A C 2.436 179.989 177.584 -0.052 0.000 1.190 68 A CA 2.706 54.702 52.037 -0.067 0.000 0.617 68 A CB -1.261 17.728 19.000 -0.019 0.000 0.827 68 A HN 0.314 nan 8.150 nan 0.000 0.443 69 A N -0.083 122.717 122.820 -0.033 0.000 1.849 69 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 69 A C 2.161 179.732 177.584 -0.021 0.000 1.202 69 A CA 2.462 54.486 52.037 -0.022 0.000 0.629 69 A CB -0.763 18.228 19.000 -0.016 0.000 0.834 69 A HN 0.586 nan 8.150 nan 0.000 0.447 70 K N -0.243 120.143 120.400 -0.025 0.000 2.000 70 K HA -0.266 4.054 4.320 -0.000 0.000 0.218 70 K C 2.097 178.692 176.600 -0.007 0.000 1.053 70 K CA 2.193 58.471 56.287 -0.015 0.000 0.946 70 K CB -0.321 32.164 32.500 -0.025 0.000 0.723 70 K HN 0.448 nan 8.250 nan 0.000 0.446 71 K N -0.184 120.196 120.400 -0.032 0.000 2.127 71 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 71 K C 2.131 178.721 176.600 -0.016 0.000 1.047 71 K CA 1.518 57.789 56.287 -0.027 0.000 0.927 71 K CB -0.224 32.218 32.500 -0.098 0.000 0.716 71 K HN 0.333 nan 8.250 nan 0.000 0.450 72 A N 1.055 123.842 122.820 -0.054 0.000 1.930 72 A HA -0.114 4.205 4.320 -0.000 0.000 0.217 72 A C 2.064 179.678 177.584 0.051 0.000 1.175 72 A CA 1.288 53.287 52.037 -0.063 0.000 0.627 72 A CB -0.366 18.601 19.000 -0.055 0.000 0.815 72 A HN 0.188 nan 8.150 nan 0.000 0.443 73 M N -0.503 119.129 119.600 0.052 0.000 2.296 73 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 73 M C 2.218 178.579 176.300 0.101 0.000 1.064 73 M CA 1.102 56.442 55.300 0.066 0.000 1.109 73 M CB -0.341 32.280 32.600 0.035 0.000 1.396 73 M HN 0.431 nan 8.290 nan 0.000 0.430 74 A N -0.977 121.923 122.820 0.134 0.000 2.248 74 A HA -0.109 4.211 4.320 -0.000 0.000 0.210 74 A C 1.110 178.791 177.584 0.161 0.000 1.174 74 A CA 0.997 53.110 52.037 0.127 0.000 0.750 74 A CB -0.658 18.417 19.000 0.125 0.000 0.780 74 A HN 0.509 nan 8.150 nan 0.000 0.478 75 Y N -1.282 119.018 120.300 -0.001 0.000 2.467 75 Y HA 0.369 4.919 4.550 -0.000 0.000 0.250 75 Y C 1.625 177.528 175.900 0.005 0.000 1.155 75 Y CA -0.164 57.938 58.100 0.004 0.000 1.249 75 Y CB 0.371 38.836 38.460 0.009 0.000 1.146 75 Y HN 0.410 nan 8.280 nan 0.000 0.524 76 G N 0.732 109.613 108.800 0.135 0.000 2.142 76 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.225 76 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.225 76 G C 0.126 175.070 174.900 0.073 0.000 1.015 76 G CA 0.071 45.218 45.100 0.078 0.000 0.716 76 G HN 0.177 nan 8.290 nan 0.000 0.508 77 M N 0.457 120.105 119.600 0.079 0.000 2.228 77 M HA 0.487 4.967 4.480 -0.000 0.000 0.351 77 M C 1.186 177.505 176.300 0.032 0.000 1.233 77 M CA 0.527 55.857 55.300 0.050 0.000 1.129 77 M CB 0.792 33.414 32.600 0.036 0.000 1.604 77 M HN 0.226 nan 8.290 nan 0.000 0.457 78 Q N 1.617 121.431 119.800 0.024 0.000 2.517 78 Q HA 0.296 4.636 4.340 -0.000 0.000 0.188 78 Q C -0.028 175.977 176.000 0.009 0.000 0.736 78 Q CA 0.651 56.463 55.803 0.016 0.000 0.834 78 Q CB -0.123 28.624 28.738 0.015 0.000 1.198 78 Q HN 0.812 nan 8.270 nan 0.000 0.596 79 S N 0.989 116.693 115.700 0.007 0.000 2.608 79 S HA 0.658 5.128 4.470 -0.000 0.000 0.291 79 S C -0.124 174.473 174.600 -0.005 0.000 1.146 79 S CA -0.564 57.636 58.200 -0.000 0.000 1.043 79 S CB 1.824 65.024 63.200 -0.001 0.000 1.037 79 S HN 0.213 nan 8.310 nan 0.000 0.520 80 V N -0.795 119.111 119.914 -0.013 0.000 2.655 80 V HA 0.557 4.677 4.120 -0.000 0.000 0.301 80 V C -1.597 174.472 176.094 -0.042 0.000 1.082 80 V CA -0.929 61.356 62.300 -0.025 0.000 0.899 80 V CB 1.178 32.987 31.823 -0.023 0.000 1.014 80 V HN 0.804 nan 8.190 nan 0.000 0.429 81 D N 3.307 123.673 120.400 -0.057 0.000 2.351 81 D HA 0.543 5.183 4.640 -0.000 0.000 0.251 81 D C -0.121 176.107 176.300 -0.119 0.000 1.137 81 D CA 0.260 54.215 54.000 -0.075 0.000 0.879 81 D CB 1.937 42.692 40.800 -0.075 0.000 1.181 81 D HN 0.585 nan 8.370 nan 0.000 0.448 82 V N 3.781 123.631 119.914 -0.107 0.000 2.532 82 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 82 V C -0.161 175.840 176.094 -0.155 0.000 1.041 82 V CA -0.550 61.672 62.300 -0.130 0.000 0.926 82 V CB 1.348 33.130 31.823 -0.070 0.000 0.992 82 V HN 0.425 nan 8.190 nan 0.000 0.457 83 I N 5.621 126.065 120.570 -0.210 0.000 2.512 83 I HA 0.455 4.625 4.170 -0.000 0.000 0.287 83 I C -0.584 175.519 176.117 -0.023 0.000 1.069 83 I CA -0.845 60.360 61.300 -0.159 0.000 1.056 83 I CB 1.986 39.791 38.000 -0.325 0.000 1.229 83 I HN 0.392 nan 8.210 nan 0.000 0.429 84 V N 3.235 123.160 119.914 0.020 0.000 2.630 84 V HA 0.688 4.808 4.120 -0.000 0.000 0.305 84 V C -0.244 175.900 176.094 0.083 0.000 1.046 84 V CA -0.745 61.589 62.300 0.056 0.000 0.934 84 V CB 1.731 33.567 31.823 0.021 0.000 1.003 84 V HN 0.742 nan 8.190 nan 0.000 0.451 85 R N 2.231 122.791 120.500 0.100 0.000 2.502 85 R HA 0.682 5.022 4.340 -0.000 0.000 0.298 85 R C 0.168 176.467 176.300 -0.001 0.000 1.018 85 R CA 0.071 56.230 56.100 0.098 0.000 0.899 85 R CB 1.741 32.175 30.300 0.223 0.000 1.181 85 R HN 1.663 nan 8.270 nan 0.000 0.444 86 G N 1.444 110.242 108.800 -0.003 0.000 2.756 86 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.678 86 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.678 86 G C -0.427 174.425 174.900 -0.079 0.000 1.349 86 G CA -0.885 44.192 45.100 -0.038 0.000 0.847 86 G HN 0.454 nan 8.290 nan 0.000 0.548 87 T N 0.248 114.740 114.554 -0.104 0.000 2.849 87 T HA 0.727 5.077 4.350 -0.000 0.000 0.284 87 T C 0.808 175.299 174.700 -0.348 0.000 1.004 87 T CA 0.751 62.744 62.100 -0.178 0.000 1.021 87 T CB 1.541 70.320 68.868 -0.148 0.000 1.013 87 T HN 2.061 nan 8.240 nan 0.000 0.527 88 G N -0.998 107.604 108.800 -0.329 0.000 2.691 88 G HA2 0.536 4.496 3.960 -0.000 0.000 0.298 88 G HA3 0.536 4.496 3.960 -0.000 0.000 0.298 88 G C 0.423 175.182 174.900 -0.236 0.000 1.471 88 G CA -0.124 44.762 45.100 -0.356 0.000 0.912 88 G HN 0.742 nan 8.290 nan 0.000 0.553 89 A N 0.391 123.080 122.820 -0.219 0.000 1.933 89 A HA 0.320 4.640 4.320 -0.000 0.000 0.218 89 A C 1.980 179.519 177.584 -0.075 0.000 1.175 89 A CA 2.334 54.299 52.037 -0.120 0.000 0.628 89 A CB -0.244 18.704 19.000 -0.086 0.000 0.814 89 A HN 1.798 nan 8.150 nan 0.000 0.444 90 G N -1.659 107.099 108.800 -0.071 0.000 4.098 90 G HA2 0.273 4.233 3.960 -0.000 0.000 0.300 90 G HA3 0.273 4.233 3.960 -0.000 0.000 0.300 90 G C 1.004 175.880 174.900 -0.039 0.000 1.187 90 G CA 0.027 45.106 45.100 -0.035 0.000 0.964 90 G HN 0.247 nan 8.290 nan 0.000 0.559 91 R N 0.687 121.150 120.500 -0.062 0.000 2.055 91 R HA -0.017 4.323 4.340 -0.000 0.000 0.228 91 R C 1.944 178.226 176.300 -0.030 0.000 1.143 91 R CA 1.393 57.461 56.100 -0.054 0.000 0.945 91 R CB -0.153 30.099 30.300 -0.080 0.000 0.841 91 R HN 0.317 nan 8.270 nan 0.000 0.429 92 E N 0.433 120.616 120.200 -0.029 0.000 2.208 92 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 92 E C 1.800 178.396 176.600 -0.007 0.000 0.988 92 E CA 0.917 57.307 56.400 -0.017 0.000 0.828 92 E CB 0.078 29.768 29.700 -0.017 0.000 0.763 92 E HN 0.227 nan 8.360 nan 0.000 0.478 93 Q N -0.769 119.029 119.800 -0.003 0.000 2.369 93 Q HA 0.087 4.427 4.340 -0.000 0.000 0.206 93 Q C 1.750 177.754 176.000 0.007 0.000 0.963 93 Q CA 1.044 56.852 55.803 0.009 0.000 0.894 93 Q CB 0.078 28.829 28.738 0.022 0.000 0.965 93 Q HN 0.342 nan 8.270 nan 0.000 0.475 94 A N 0.134 122.956 122.820 0.002 0.000 2.119 94 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 94 A C 1.841 179.427 177.584 0.004 0.000 1.152 94 A CA 0.475 52.514 52.037 0.004 0.000 0.708 94 A CB -0.036 18.970 19.000 0.011 0.000 0.805 94 A HN 0.159 nan 8.150 nan 0.000 0.460 95 I N -0.233 120.337 120.570 0.001 0.000 2.296 95 I HA -0.065 4.105 4.170 -0.000 0.000 0.242 95 I C 2.303 178.420 176.117 -0.001 0.000 1.087 95 I CA 1.039 62.338 61.300 -0.002 0.000 1.393 95 I CB -1.322 36.675 38.000 -0.005 0.000 1.093 95 I HN 0.309 nan 8.210 nan 0.000 0.421 96 R N 1.023 121.524 120.500 0.002 0.000 2.241 96 R HA -0.062 4.278 4.340 -0.000 0.000 0.224 96 R C 2.063 178.367 176.300 0.007 0.000 1.101 96 R CA 1.179 57.281 56.100 0.005 0.000 0.995 96 R CB -0.303 30.002 30.300 0.008 0.000 0.870 96 R HN 0.333 nan 8.270 nan 0.000 0.463 97 A N 0.547 123.371 122.820 0.006 0.000 2.123 97 A HA 0.049 4.369 4.320 -0.000 0.000 0.214 97 A C 1.919 179.502 177.584 -0.001 0.000 1.152 97 A CA 0.614 52.654 52.037 0.004 0.000 0.728 97 A CB -0.008 18.991 19.000 -0.002 0.000 0.814 97 A HN 0.158 nan 8.150 nan 0.000 0.464 98 L N -1.344 119.878 121.223 -0.001 0.000 2.357 98 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 98 L C 2.534 179.402 176.870 -0.003 0.000 1.075 98 L CA 0.225 55.063 54.840 -0.004 0.000 0.830 98 L CB -0.513 41.543 42.059 -0.005 0.000 0.996 98 L HN 0.312 nan 8.230 nan 0.000 0.467 99 Q N 1.166 120.964 119.800 -0.002 0.000 1.998 99 Q HA -0.155 4.185 4.340 -0.000 0.000 0.209 99 Q C 1.048 177.048 176.000 -0.000 0.000 1.002 99 Q CA 1.759 57.561 55.803 -0.002 0.000 0.858 99 Q CB -0.358 28.379 28.738 -0.000 0.000 0.932 99 Q HN 0.422 nan 8.270 nan 0.000 0.416 100 A N 0.965 123.786 122.820 0.002 0.000 2.412 100 A HA 0.405 4.725 4.320 -0.000 0.000 0.334 100 A C 0.063 177.648 177.584 0.003 0.000 1.419 100 A CA 0.017 52.056 52.037 0.003 0.000 0.930 100 A CB 0.245 19.249 19.000 0.006 0.000 1.149 100 A HN 0.289 nan 8.150 nan 0.000 0.515 101 S N 0.859 116.560 115.700 0.001 0.000 2.885 101 S HA 0.387 4.857 4.470 -0.000 0.000 0.238 101 S C 0.789 175.389 174.600 0.000 0.000 0.766 101 S CA 0.489 58.689 58.200 -0.001 0.000 1.089 101 S CB -0.649 62.549 63.200 -0.004 0.000 1.396 101 S HN 2.354 nan 8.310 nan 0.000 0.509 102 G N 1.620 110.422 108.800 0.002 0.000 2.305 102 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.287 102 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.287 102 G C -0.347 174.555 174.900 0.003 0.000 1.036 102 G CA 0.621 45.723 45.100 0.003 0.000 0.887 102 G HN 0.775 nan 8.290 nan 0.000 0.505 103 L N -0.790 120.434 121.223 0.002 0.000 2.482 103 L HA 0.473 4.813 4.340 -0.000 0.000 0.263 103 L C -0.037 176.832 176.870 -0.001 0.000 0.957 103 L CA -0.672 54.169 54.840 0.001 0.000 0.836 103 L CB 2.060 44.118 42.059 -0.001 0.000 1.324 103 L HN 0.413 nan 8.230 nan 0.000 0.406 104 Q N 2.822 122.621 119.800 -0.001 0.000 2.314 104 Q HA 0.323 4.663 4.340 -0.000 0.000 0.257 104 Q C -0.265 175.731 176.000 -0.007 0.000 0.975 104 Q CA -0.496 55.305 55.803 -0.003 0.000 0.933 104 Q CB 1.216 29.953 28.738 -0.002 0.000 1.195 104 Q HN 0.528 nan 8.270 nan 0.000 0.426 105 V N 2.834 122.743 119.914 -0.009 0.000 2.054 105 V HA 0.062 4.182 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 0.001 62.293 62.300 -0.014 0.000 1.440 105 V CB -0.236 31.580 31.823 -0.013 0.000 1.489 105 V HN 0.879 nan 8.190 nan 0.000 0.502 106 K N 1.801 122.192 120.400 -0.017 0.000 2.189 106 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 106 K C 0.946 177.534 176.600 -0.020 0.000 1.046 106 K CA 1.632 57.909 56.287 -0.016 0.000 0.928 106 K CB 0.080 32.570 32.500 -0.017 0.000 0.720 106 K HN 0.790 nan 8.250 nan 0.000 0.458 107 S N -1.788 113.896 115.700 -0.027 0.000 2.655 107 S HA 0.508 4.978 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 -0.991 57.192 58.200 -0.028 0.000 0.818 107 S CB 0.959 64.141 63.200 -0.031 0.000 1.130 107 S HN 0.102 nan 8.310 nan 0.000 0.476 108 I N 2.118 122.669 120.570 -0.031 0.000 2.611 108 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 108 I C -1.442 174.658 176.117 -0.027 0.000 1.184 108 I CA -0.547 60.733 61.300 -0.032 0.000 1.054 108 I CB 1.944 39.931 38.000 -0.022 0.000 1.257 108 I HN 0.456 nan 8.210 nan 0.000 0.435 109 V N 3.742 123.636 119.914 -0.033 0.000 2.735 109 V HA 0.372 4.492 4.120 -0.000 0.000 0.310 109 V C -0.799 175.290 176.094 -0.009 0.000 1.061 109 V CA -0.644 61.644 62.300 -0.020 0.000 0.913 109 V CB 2.354 34.162 31.823 -0.025 0.000 1.005 109 V HN 0.671 nan 8.190 nan 0.000 0.428 110 D N 2.252 122.654 120.400 0.005 0.000 2.485 110 D HA 0.283 4.923 4.640 -0.000 0.000 0.229 110 D C -0.592 175.727 176.300 0.032 0.000 1.101 110 D CA -0.154 53.856 54.000 0.017 0.000 0.906 110 D CB 0.770 41.577 40.800 0.012 0.000 1.019 110 D HN 0.584 nan 8.370 nan 0.000 0.516 111 D N 3.067 123.497 120.400 0.050 0.000 2.638 111 D HA 0.152 4.792 4.640 -0.000 0.000 0.245 111 D C -0.830 175.522 176.300 0.087 0.000 1.176 111 D CA -0.398 53.644 54.000 0.070 0.000 0.996 111 D CB 0.149 41.001 40.800 0.087 0.000 1.012 111 D HN 0.112 nan 8.370 nan 0.000 0.515 112 T N 3.895 118.492 114.554 0.071 0.000 2.767 112 T HA 0.378 4.727 4.350 -0.000 0.000 0.288 112 T C -2.190 172.558 174.700 0.081 0.000 0.963 112 T CA -1.259 60.887 62.100 0.076 0.000 1.019 112 T CB 1.542 70.442 68.868 0.054 0.000 0.923 112 T HN 0.272 nan 8.240 nan 0.000 0.468 113 P HA 0.180 nan 4.420 nan 0.000 0.264 113 P C -0.897 176.461 177.300 0.097 0.000 1.229 113 P CA -0.152 63.005 63.100 0.095 0.000 0.780 113 P CB 0.546 32.303 31.700 0.094 0.000 0.808 114 V N 6.700 126.680 119.914 0.110 0.000 2.380 114 V HA 0.325 4.445 4.120 -0.000 0.000 0.286 114 V C -2.172 174.025 176.094 0.172 0.000 1.015 114 V CA -2.300 60.061 62.300 0.101 0.000 0.834 114 V CB 1.585 33.438 31.823 0.050 0.000 1.009 114 V HN 0.476 nan 8.190 nan 0.000 0.428 115 P HA 0.230 nan 4.420 nan 0.000 0.269 115 P C -0.599 176.870 177.300 0.281 0.000 1.209 115 P CA -0.026 63.206 63.100 0.219 0.000 0.776 115 P CB 0.631 32.400 31.700 0.115 0.000 0.876 116 H N 1.131 120.212 119.070 0.019 0.000 2.770 116 H HA 0.245 4.801 4.556 -0.000 0.000 0.315 116 H C -0.037 175.300 175.328 0.014 0.000 1.127 116 H CA -0.495 55.563 56.048 0.016 0.000 1.155 116 H CB -1.449 28.321 29.762 0.014 0.000 1.397 116 H HN 0.511 nan 8.280 nan 0.000 0.538 117 N N -0.497 118.272 118.700 0.115 0.000 3.001 117 N HA -0.108 4.632 4.740 -0.000 0.000 0.261 117 N C 0.510 176.055 175.510 0.059 0.000 1.115 117 N CA 0.117 53.208 53.050 0.068 0.000 0.667 117 N CB -0.726 37.793 38.487 0.052 0.000 1.005 117 N HN 0.628 nan 8.380 nan 0.000 0.573 118 G N -0.215 108.618 108.800 0.054 0.000 2.529 118 G HA2 0.243 4.203 3.960 -0.000 0.000 0.220 118 G HA3 0.243 4.203 3.960 -0.000 0.000 0.220 118 G C 0.333 175.245 174.900 0.020 0.000 1.976 118 G CA 0.306 45.427 45.100 0.035 0.000 0.789 118 G HN 0.493 nan 8.290 nan 0.000 0.695 119 C N 1.201 120.510 119.300 0.015 0.000 2.536 119 C HA 0.593 5.053 4.460 -0.000 0.000 0.396 119 C C 0.927 175.918 174.990 0.001 0.000 1.279 119 C CA -0.843 58.176 59.018 0.002 0.000 2.148 119 C CB 0.357 28.093 27.740 -0.008 0.000 2.584 119 C HN 0.590 nan 8.230 nan 0.000 0.579 120 R N 2.761 123.258 120.500 -0.005 0.000 2.489 120 R HA 0.255 4.595 4.340 -0.000 0.000 0.287 120 R C -2.246 174.041 176.300 -0.021 0.000 1.053 120 R CA -0.469 55.628 56.100 -0.006 0.000 1.036 120 R CB 0.082 30.377 30.300 -0.008 0.000 0.966 120 R HN 0.522 nan 8.270 nan 0.000 0.432 121 P HA 0.125 nan 4.420 nan 0.000 0.274 121 P C -0.595 176.655 177.300 -0.084 0.000 1.256 121 P CA -0.527 62.545 63.100 -0.047 0.000 0.795 121 P CB 0.611 32.331 31.700 0.034 0.000 1.038 122 K N 0.430 120.712 120.400 -0.196 0.000 2.213 122 K HA -0.047 4.272 4.320 -0.000 0.000 0.243 122 K C 1.372 177.938 176.600 -0.057 0.000 1.085 122 K CA 0.225 56.409 56.287 -0.172 0.000 0.818 122 K CB 0.076 32.387 32.500 -0.315 0.000 1.106 122 K HN 0.360 nan 8.250 nan 0.000 0.520 123 K N 1.149 121.534 120.400 -0.025 0.000 2.067 123 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 123 K C 1.974 178.623 176.600 0.083 0.000 1.048 123 K CA 1.119 57.420 56.287 0.023 0.000 0.954 123 K CB 0.015 32.523 32.500 0.013 0.000 0.737 123 K HN 0.339 nan 8.250 nan 0.000 0.444 124 K N -0.034 120.434 120.400 0.114 0.000 2.049 124 K HA -0.203 4.117 4.320 -0.000 0.000 0.219 124 K C 1.569 178.374 176.600 0.341 0.000 1.056 124 K CA 2.098 58.523 56.287 0.231 0.000 0.946 124 K CB -0.232 32.477 32.500 0.348 0.000 0.723 124 K HN 0.122 nan 8.250 nan 0.000 0.453 125 F N 0.530 120.451 119.950 -0.049 0.000 2.811 125 F HA 0.103 4.630 4.527 -0.000 0.000 0.301 125 F C 1.573 177.356 175.800 -0.029 0.000 1.151 125 F CA 0.381 58.354 58.000 -0.046 0.000 1.412 125 F CB -0.153 38.819 39.000 -0.046 0.000 1.113 125 F HN -0.034 nan 8.300 nan 0.000 0.579 126 R N 0.327 120.924 120.500 0.162 0.000 2.346 126 R HA 0.025 4.365 4.340 -0.000 0.000 0.225 126 R C 1.083 177.415 176.300 0.053 0.000 0.987 126 R CA -0.003 56.148 56.100 0.085 0.000 1.106 126 R CB -0.037 30.294 30.300 0.052 0.000 1.090 126 R HN -0.060 nan 8.270 nan 0.000 0.502 127 K N 0.758 121.185 120.400 0.046 0.000 2.630 127 K HA 0.106 4.426 4.320 -0.000 0.000 0.204 127 K C -0.208 176.398 176.600 0.010 0.000 1.024 127 K CA 0.069 56.366 56.287 0.017 0.000 1.157 127 K CB 0.646 33.145 32.500 -0.002 0.000 0.899 127 K HN 0.075 nan 8.250 nan 0.000 0.501 128 A N 0.517 123.351 122.820 0.024 0.000 2.545 128 A HA 0.394 4.714 4.320 -0.000 0.000 0.300 128 A C -0.185 177.413 177.584 0.023 0.000 1.252 128 A CA -0.474 51.575 52.037 0.020 0.000 0.753 128 A CB 0.910 19.926 19.000 0.027 0.000 1.144 128 A HN 0.071 nan 8.150 nan 0.000 0.457 129 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 58.208 58.200 0.014 0.000 1.107 129 S CB 0.000 63.206 63.200 0.011 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517