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 1ibk_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 0.000 176.504 176.600 -0.160 0.000 0.988 11 K CA 0.000 56.104 56.287 -0.305 0.000 0.838 11 K CB 0.000 32.417 32.500 -0.139 0.000 1.064 12 R N 0.375 120.831 120.500 -0.073 0.000 2.433 12 R HA 0.025 4.365 4.340 -0.000 0.000 0.029 12 R C -1.079 175.268 176.300 0.079 0.000 0.820 12 R CA -0.261 55.890 56.100 0.085 0.000 3.313 12 R CB 0.020 30.503 30.300 0.305 0.000 0.894 12 R HN 0.596 nan 8.270 nan 0.000 0.556 13 Q N 0.501 120.363 119.800 0.103 0.000 2.486 13 Q HA -0.104 4.236 4.340 -0.000 0.000 0.277 13 Q C -0.073 175.983 176.000 0.093 0.000 1.324 13 Q CA 0.929 56.781 55.803 0.082 0.000 0.738 13 Q CB -1.238 27.518 28.738 0.031 0.000 0.849 13 Q HN 0.351 nan 8.270 nan 0.000 0.311 14 V N -0.059 119.919 119.914 0.107 0.000 3.219 14 V HA 0.322 4.442 4.120 -0.000 0.000 0.240 14 V C 1.458 177.584 176.094 0.053 0.000 1.222 14 V CA 1.944 64.290 62.300 0.077 0.000 1.181 14 V CB 0.239 32.109 31.823 0.077 0.000 0.941 14 V HN 1.123 nan 8.190 nan 0.000 0.471 15 A N 0.644 123.496 122.820 0.053 0.000 1.254 15 A HA -0.233 4.087 4.320 -0.000 0.000 0.229 15 A C 0.945 178.548 177.584 0.031 0.000 0.822 15 A CA 1.211 53.270 52.037 0.037 0.000 1.096 15 A CB -2.093 16.924 19.000 0.029 0.000 1.471 15 A HN 1.376 nan 8.150 nan 0.000 0.723 16 S N -0.287 115.429 115.700 0.027 0.000 2.568 16 S HA 0.887 5.357 4.470 -0.000 0.000 0.302 16 S C 0.214 174.828 174.600 0.023 0.000 1.082 16 S CA 0.747 58.960 58.200 0.021 0.000 1.009 16 S CB 1.772 64.982 63.200 0.015 0.000 1.069 16 S HN 2.613 nan 8.310 nan 0.000 0.500 17 G N 1.018 109.830 108.800 0.021 0.000 2.435 17 G HA2 0.546 4.506 3.960 -0.000 0.000 0.296 17 G HA3 0.546 4.506 3.960 -0.000 0.000 0.296 17 G C -1.859 173.060 174.900 0.031 0.000 1.240 17 G CA -1.021 44.097 45.100 0.029 0.000 0.872 17 G HN 0.685 nan 8.290 nan 0.000 0.480 18 R N -0.488 120.053 120.500 0.067 0.000 2.598 18 R HA 0.769 5.109 4.340 -0.000 0.000 0.279 18 R C -0.115 176.247 176.300 0.103 0.000 0.984 18 R CA 0.219 56.360 56.100 0.069 0.000 0.999 18 R CB 1.787 32.201 30.300 0.191 0.000 1.114 18 R HN 0.880 nan 8.270 nan 0.000 0.493 19 A N 2.758 125.581 122.820 0.005 0.000 2.483 19 A HA 0.402 4.722 4.320 -0.000 0.000 0.308 19 A C -1.436 176.146 177.584 -0.003 0.000 1.291 19 A CA -0.543 51.523 52.037 0.048 0.000 0.774 19 A CB 0.188 19.192 19.000 0.006 0.000 1.134 19 A HN 0.639 nan 8.150 nan 0.000 0.471 20 Y N 2.112 122.424 120.300 0.020 0.000 2.350 20 Y HA 0.463 5.013 4.550 -0.000 0.000 0.340 20 Y C 0.328 176.258 175.900 0.051 0.000 1.006 20 Y CA -0.302 57.816 58.100 0.029 0.000 1.166 20 Y CB 1.022 39.495 38.460 0.021 0.000 1.168 20 Y HN 0.502 nan 8.280 nan 0.000 0.502 21 I N 4.115 124.772 120.570 0.146 0.000 2.359 21 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 21 I C -0.566 175.641 176.117 0.150 0.000 1.018 21 I CA -0.688 60.684 61.300 0.120 0.000 1.173 21 I CB 0.773 38.800 38.000 0.045 0.000 1.326 21 I HN 0.591 nan 8.210 nan 0.000 0.462 22 H N 6.433 125.543 119.070 0.067 0.000 2.788 22 H HA 0.597 5.153 4.556 -0.000 0.000 0.254 22 H C -0.134 175.208 175.328 0.024 0.000 1.541 22 H CA -0.409 55.667 56.048 0.048 0.000 1.295 22 H CB 0.417 30.208 29.762 0.048 0.000 1.592 22 H HN 0.716 nan 8.280 nan 0.000 0.545 23 A N 3.341 126.036 122.820 -0.207 0.000 2.322 23 A HA 0.594 4.914 4.320 -0.000 0.000 0.269 23 A C -0.045 177.344 177.584 -0.326 0.000 1.094 23 A CA 0.204 52.108 52.037 -0.220 0.000 0.807 23 A CB 0.401 19.305 19.000 -0.159 0.000 1.047 23 A HN 0.754 nan 8.150 nan 0.000 0.487 24 S N -0.019 115.536 115.700 -0.241 0.000 2.611 24 S HA 0.468 4.938 4.470 -0.000 0.000 0.268 24 S C -0.522 173.986 174.600 -0.153 0.000 1.156 24 S CA -0.466 57.632 58.200 -0.171 0.000 0.817 24 S CB 0.031 63.173 63.200 -0.096 0.000 1.122 24 S HN 0.529 nan 8.310 nan 0.000 0.466 25 Y N 1.400 121.693 120.300 -0.011 0.000 2.529 25 Y HA 0.335 4.885 4.550 -0.000 0.000 0.290 25 Y C 1.964 177.877 175.900 0.023 0.000 1.177 25 Y CA 0.181 58.288 58.100 0.012 0.000 1.305 25 Y CB 0.012 38.489 38.460 0.028 0.000 1.047 25 Y HN 0.547 nan 8.280 nan 0.000 0.522 26 N N -0.565 118.216 118.700 0.134 0.000 2.317 26 N HA 0.050 4.790 4.740 -0.000 0.000 0.199 26 N C -0.209 175.348 175.510 0.078 0.000 1.145 26 N CA 0.404 53.518 53.050 0.107 0.000 0.882 26 N CB 0.522 39.078 38.487 0.115 0.000 1.113 26 N HN 0.281 nan 8.380 nan 0.000 0.486 27 N N -1.452 117.284 118.700 0.060 0.000 3.717 27 N HA 0.146 4.886 4.740 -0.000 0.000 0.239 27 N C -2.121 173.420 175.510 0.052 0.000 1.388 27 N CA -0.127 52.966 53.050 0.071 0.000 0.828 27 N CB 0.536 39.088 38.487 0.107 0.000 1.468 27 N HN -0.225 nan 8.380 nan 0.000 0.445 28 T N 1.079 115.683 114.554 0.084 0.000 3.143 28 T HA 0.581 4.931 4.350 -0.000 0.000 0.312 28 T C -0.896 173.892 174.700 0.147 0.000 0.986 28 T CA -0.372 61.778 62.100 0.083 0.000 1.024 28 T CB 0.263 69.156 68.868 0.042 0.000 1.030 28 T HN 0.583 nan 8.240 nan 0.000 0.448 29 I N 1.140 121.837 120.570 0.212 0.000 2.493 29 I HA 0.919 5.089 4.170 -0.000 0.000 0.298 29 I C -1.033 175.212 176.117 0.212 0.000 0.998 29 I CA -0.844 60.595 61.300 0.233 0.000 1.137 29 I CB 1.615 39.742 38.000 0.213 0.000 1.310 29 I HN 0.351 nan 8.210 nan 0.000 0.445 30 V N 4.685 124.725 119.914 0.211 0.000 2.540 30 V HA 0.571 4.691 4.120 -0.000 0.000 0.302 30 V C -0.219 176.001 176.094 0.211 0.000 1.035 30 V CA -0.269 62.136 62.300 0.175 0.000 0.873 30 V CB 1.974 33.865 31.823 0.114 0.000 0.992 30 V HN 0.911 nan 8.190 nan 0.000 0.428 31 T N 6.187 120.860 114.554 0.198 0.000 2.864 31 T HA 0.525 4.875 4.350 -0.000 0.000 0.299 31 T C -0.417 174.382 174.700 0.166 0.000 1.011 31 T CA -0.268 61.941 62.100 0.182 0.000 0.975 31 T CB 0.500 69.412 68.868 0.074 0.000 0.962 31 T HN 0.298 nan 8.240 nan 0.000 0.448 32 I N 3.205 123.842 120.570 0.112 0.000 2.365 32 I HA 0.486 4.656 4.170 -0.000 0.000 0.291 32 I C 0.797 176.935 176.117 0.034 0.000 1.004 32 I CA -0.219 61.128 61.300 0.078 0.000 1.311 32 I CB 1.098 39.112 38.000 0.023 0.000 1.401 32 I HN 0.519 nan 8.210 nan 0.000 0.491 33 T N 4.226 118.820 114.554 0.067 0.000 2.841 33 T HA 0.320 4.670 4.350 -0.000 0.000 0.296 33 T C -0.818 173.900 174.700 0.030 0.000 1.166 33 T CA -0.682 61.430 62.100 0.021 0.000 1.007 33 T CB 1.633 70.514 68.868 0.022 0.000 1.253 33 T HN 0.723 nan 8.240 nan 0.000 0.511 34 D N 1.636 122.039 120.400 0.005 0.000 2.371 34 D HA 0.215 4.855 4.640 -0.000 0.000 0.242 34 D C -1.984 174.339 176.300 0.039 0.000 1.218 34 D CA -1.618 52.392 54.000 0.018 0.000 0.945 34 D CB 0.318 41.125 40.800 0.011 0.000 1.137 34 D HN 0.205 nan 8.370 nan 0.000 0.464 35 P HA -0.022 nan 4.420 nan 0.000 0.240 35 P C -0.143 177.178 177.300 0.035 0.000 1.186 35 P CA 0.834 63.956 63.100 0.036 0.000 0.755 35 P CB 0.181 31.897 31.700 0.026 0.000 0.870 36 D N -2.613 117.806 120.400 0.032 0.000 2.454 36 D HA 0.177 4.817 4.640 -0.000 0.000 0.214 36 D C 1.715 178.029 176.300 0.024 0.000 1.088 36 D CA 0.835 54.849 54.000 0.023 0.000 0.855 36 D CB 0.049 40.857 40.800 0.013 0.000 1.025 36 D HN 0.091 nan 8.370 nan 0.000 0.502 37 G N 1.004 109.825 108.800 0.034 0.000 2.194 37 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 37 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 37 G C 0.012 174.881 174.900 -0.052 0.000 0.987 37 G CA -0.401 44.711 45.100 0.019 0.000 0.635 37 G HN 0.349 nan 8.290 nan 0.000 0.520 38 N N 3.670 122.348 118.700 -0.036 0.000 2.400 38 N HA 0.388 5.128 4.740 -0.000 0.000 0.267 38 N C -2.311 173.162 175.510 -0.062 0.000 1.208 38 N CA -0.993 52.025 53.050 -0.052 0.000 0.951 38 N CB 0.843 39.313 38.487 -0.028 0.000 1.227 38 N HN 0.235 nan 8.380 nan 0.000 0.488 39 P HA -0.165 nan 4.420 nan 0.000 0.261 39 P C 0.256 177.501 177.300 -0.092 0.000 1.158 39 P CA 0.618 63.670 63.100 -0.081 0.000 0.758 39 P CB 1.094 32.741 31.700 -0.088 0.000 0.763 40 I N 1.890 122.371 120.570 -0.147 0.000 2.685 40 I HA -0.002 4.168 4.170 -0.000 0.000 0.251 40 I C 1.077 176.975 176.117 -0.366 0.000 1.102 40 I CA 1.327 62.401 61.300 -0.375 0.000 1.442 40 I CB 0.254 37.955 38.000 -0.499 0.000 1.194 40 I HN 0.460 nan 8.210 nan 0.000 0.448 41 T N -1.668 112.788 114.554 -0.164 0.000 2.868 41 T HA 0.404 4.754 4.350 -0.000 0.000 0.306 41 T C -1.403 173.370 174.700 0.122 0.000 1.224 41 T CA -0.765 61.309 62.100 -0.045 0.000 1.012 41 T CB 2.218 71.025 68.868 -0.102 0.000 1.221 41 T HN 0.350 nan 8.240 nan 0.000 0.499 42 W N 0.247 121.516 121.300 -0.052 0.000 3.025 42 W HA 0.771 5.431 4.660 0.000 0.000 0.343 42 W C -1.713 174.795 176.519 -0.018 0.000 1.246 42 W CA -0.832 56.493 57.345 -0.033 0.000 1.178 42 W CB 0.817 30.252 29.460 -0.041 0.000 1.463 42 W HN 1.393 nan 8.180 nan 0.000 0.578 43 S N 0.784 116.548 115.700 0.106 0.000 2.543 43 S HA 0.579 5.049 4.470 -0.000 0.000 0.274 43 S C -0.724 173.993 174.600 0.196 0.000 1.149 43 S CA 0.021 58.112 58.200 -0.181 0.000 0.866 43 S CB 1.257 64.342 63.200 -0.190 0.000 1.111 43 S HN 1.158 nan 8.310 nan 0.000 0.457 44 S N 1.718 117.526 115.700 0.181 0.000 2.618 44 S HA 0.840 5.310 4.470 -0.000 0.000 0.284 44 S C 1.158 175.826 174.600 0.114 0.000 1.102 44 S CA -0.194 58.151 58.200 0.242 0.000 0.984 44 S CB 0.457 63.857 63.200 0.333 0.000 1.280 44 S HN 1.535 nan 8.310 nan 0.000 0.525 45 G N -0.432 108.445 108.800 0.129 0.000 2.576 45 G HA2 0.304 4.264 3.960 -0.000 0.000 0.210 45 G HA3 0.304 4.264 3.960 -0.000 0.000 0.210 45 G C 1.268 176.246 174.900 0.129 0.000 1.143 45 G CA 0.368 45.541 45.100 0.122 0.000 0.819 45 G HN 0.940 nan 8.290 nan 0.000 0.534 46 G N 0.451 109.336 108.800 0.142 0.000 2.534 46 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 46 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 46 G C 1.474 176.414 174.900 0.067 0.000 1.128 46 G CA 0.739 45.916 45.100 0.128 0.000 0.784 46 G HN 0.280 nan 8.290 nan 0.000 0.542 47 V N 0.782 120.722 119.914 0.043 0.000 3.186 47 V HA 0.090 4.210 4.120 -0.000 0.000 0.270 47 V C 0.842 176.877 176.094 -0.098 0.000 1.149 47 V CA 0.991 63.257 62.300 -0.058 0.000 1.160 47 V CB -0.279 31.442 31.823 -0.170 0.000 0.758 47 V HN 0.389 nan 8.190 nan 0.000 0.516 48 I N -0.260 120.258 120.570 -0.087 0.000 2.833 48 I HA 0.542 4.712 4.170 -0.000 0.000 0.286 48 I C 1.085 177.097 176.117 -0.176 0.000 1.287 48 I CA 0.079 61.283 61.300 -0.161 0.000 1.046 48 I CB 0.469 38.322 38.000 -0.246 0.000 1.612 48 I HN 0.185 nan 8.210 nan 0.000 0.585 49 G N 3.178 111.932 108.800 -0.077 0.000 2.629 49 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.313 49 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.313 49 G C 0.250 175.210 174.900 0.100 0.000 1.217 49 G CA 0.274 45.364 45.100 -0.017 0.000 0.994 49 G HN 0.631 nan 8.290 nan 0.000 0.549 50 Y N 1.311 121.633 120.300 0.035 0.000 2.801 50 Y HA -0.221 4.329 4.550 -0.000 0.000 0.172 50 Y C 2.031 177.957 175.900 0.043 0.000 1.645 50 Y CA 0.712 58.839 58.100 0.044 0.000 1.133 50 Y CB -0.351 38.137 38.460 0.046 0.000 1.724 50 Y HN 0.557 nan 8.280 nan 0.000 0.307 51 K N 1.906 122.419 120.400 0.189 0.000 2.078 51 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 51 K C 1.847 178.500 176.600 0.089 0.000 1.043 51 K CA 0.912 57.270 56.287 0.119 0.000 0.960 51 K CB 0.099 32.653 32.500 0.089 0.000 0.761 51 K HN 0.657 nan 8.250 nan 0.000 0.448 52 G N -0.235 108.604 108.800 0.064 0.000 2.600 52 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.225 52 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.225 52 G C 1.399 176.317 174.900 0.029 0.000 1.623 52 G CA 0.261 45.387 45.100 0.044 0.000 0.903 52 G HN 0.212 nan 8.290 nan 0.000 0.574 53 S N 0.465 116.167 115.700 0.004 0.000 2.348 53 S HA -0.083 4.387 4.470 -0.000 0.000 0.219 53 S C 2.559 177.127 174.600 -0.054 0.000 1.033 53 S CA 1.326 59.520 58.200 -0.010 0.000 0.974 53 S CB -0.323 62.868 63.200 -0.015 0.000 0.868 53 S HN 0.378 nan 8.310 nan 0.000 0.459 54 R N 1.713 122.131 120.500 -0.138 0.000 2.244 54 R HA -0.150 4.190 4.340 -0.000 0.000 0.252 54 R C 1.965 178.114 176.300 -0.252 0.000 1.177 54 R CA 1.435 57.334 56.100 -0.335 0.000 1.004 54 R CB -1.001 28.864 30.300 -0.726 0.000 0.873 54 R HN 0.440 nan 8.270 nan 0.000 0.469 55 K N 0.818 121.189 120.400 -0.048 0.000 2.360 55 K HA -0.081 4.239 4.320 -0.000 0.000 0.201 55 K C 1.839 178.475 176.600 0.059 0.000 1.046 55 K CA 1.288 57.625 56.287 0.084 0.000 0.940 55 K CB -0.163 32.402 32.500 0.109 0.000 0.748 55 K HN 0.438 nan 8.250 nan 0.000 0.465 56 G N -0.303 108.506 108.800 0.015 0.000 2.608 56 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.210 56 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.210 56 G C 0.432 175.336 174.900 0.008 0.000 1.139 56 G CA -0.019 45.092 45.100 0.019 0.000 0.812 56 G HN 0.302 nan 8.290 nan 0.000 0.529 57 T N 2.574 117.123 114.554 -0.009 0.000 2.923 57 T HA 0.062 4.412 4.350 -0.000 0.000 0.309 57 T C -0.257 174.479 174.700 0.059 0.000 1.059 57 T CA -0.269 61.840 62.100 0.016 0.000 1.133 57 T CB 1.185 70.055 68.868 0.003 0.000 1.053 57 T HN 0.032 nan 8.240 nan 0.000 0.530 58 P HA -0.191 nan 4.420 nan 0.000 0.216 58 P C 1.202 178.570 177.300 0.112 0.000 1.150 58 P CA 1.366 64.504 63.100 0.062 0.000 0.843 58 P CB -0.194 31.538 31.700 0.054 0.000 0.787 59 Y N 1.632 121.957 120.300 0.041 0.000 2.114 59 Y HA -0.216 4.334 4.550 -0.000 0.000 0.282 59 Y C 2.599 178.580 175.900 0.134 0.000 1.165 59 Y CA 1.713 59.861 58.100 0.080 0.000 1.148 59 Y CB -1.304 37.212 38.460 0.095 0.000 0.972 59 Y HN -0.031 nan 8.280 nan 0.000 0.504 60 A N 0.789 123.682 122.820 0.122 0.000 1.873 60 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 60 A C 2.534 180.102 177.584 -0.026 0.000 1.193 60 A CA 2.663 54.775 52.037 0.125 0.000 0.629 60 A CB -1.733 17.417 19.000 0.250 0.000 0.826 60 A HN 0.692 nan 8.150 nan 0.000 0.447 61 A N -1.006 121.816 122.820 0.004 0.000 1.927 61 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 61 A C 2.209 179.760 177.584 -0.054 0.000 1.185 61 A CA 2.236 54.266 52.037 -0.011 0.000 0.639 61 A CB -0.737 18.262 19.000 -0.002 0.000 0.820 61 A HN 0.724 nan 8.150 nan 0.000 0.451 62 Q N -0.437 119.307 119.800 -0.093 0.000 2.002 62 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 62 Q C 2.062 177.964 176.000 -0.164 0.000 0.988 62 Q CA 1.947 57.682 55.803 -0.114 0.000 0.843 62 Q CB -0.297 28.372 28.738 -0.114 0.000 0.908 62 Q HN 0.702 nan 8.270 nan 0.000 0.420 63 L N 0.176 121.220 121.223 -0.299 0.000 2.127 63 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 63 L C 2.526 179.303 176.870 -0.155 0.000 1.089 63 L CA 0.929 55.612 54.840 -0.262 0.000 0.757 63 L CB -0.790 41.042 42.059 -0.379 0.000 0.899 63 L HN 0.334 nan 8.230 nan 0.000 0.434 64 A N 0.427 123.178 122.820 -0.115 0.000 1.824 64 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 64 A C 2.613 180.169 177.584 -0.047 0.000 1.209 64 A CA 1.777 53.776 52.037 -0.062 0.000 0.614 64 A CB -1.075 17.920 19.000 -0.009 0.000 0.852 64 A HN 0.346 nan 8.150 nan 0.000 0.447 65 A N -0.155 122.648 122.820 -0.029 0.000 1.893 65 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 65 A C 2.214 179.782 177.584 -0.027 0.000 1.309 65 A CA 2.177 54.205 52.037 -0.015 0.000 0.681 65 A CB -1.173 17.819 19.000 -0.015 0.000 0.842 65 A HN 0.557 nan 8.150 nan 0.000 0.468 66 L N -1.053 120.144 121.223 -0.044 0.000 1.990 66 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 66 L C 2.484 179.327 176.870 -0.046 0.000 1.072 66 L CA 2.173 56.988 54.840 -0.042 0.000 0.755 66 L CB -0.990 41.037 42.059 -0.053 0.000 0.889 66 L HN 0.641 nan 8.230 nan 0.000 0.432 67 D N 0.021 120.381 120.400 -0.067 0.000 2.156 67 D HA -0.259 4.381 4.640 -0.000 0.000 0.190 67 D C 2.114 178.374 176.300 -0.066 0.000 0.998 67 D CA 1.925 55.877 54.000 -0.079 0.000 0.842 67 D CB -0.036 40.698 40.800 -0.111 0.000 0.974 67 D HN 0.265 nan 8.370 nan 0.000 0.447 68 A N 0.221 123.003 122.820 -0.063 0.000 1.958 68 A HA -0.132 4.188 4.320 -0.000 0.000 0.221 68 A C 2.368 179.940 177.584 -0.019 0.000 1.178 68 A CA 2.769 54.780 52.037 -0.043 0.000 0.642 68 A CB -1.251 17.747 19.000 -0.003 0.000 0.816 68 A HN 0.428 nan 8.150 nan 0.000 0.453 69 A N -0.636 122.175 122.820 -0.015 0.000 1.898 69 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 69 A C 2.124 179.708 177.584 -0.000 0.000 1.181 69 A CA 1.737 53.772 52.037 -0.004 0.000 0.620 69 A CB -0.364 18.633 19.000 -0.006 0.000 0.819 69 A HN 0.561 nan 8.150 nan 0.000 0.442 70 K N 0.065 120.459 120.400 -0.010 0.000 1.973 70 K HA -0.127 4.193 4.320 -0.000 0.000 0.212 70 K C 1.976 178.585 176.600 0.014 0.000 1.047 70 K CA 1.629 57.914 56.287 -0.004 0.000 0.937 70 K CB -0.269 32.219 32.500 -0.019 0.000 0.721 70 K HN 0.384 nan 8.250 nan 0.000 0.440 71 K N 0.589 120.992 120.400 0.004 0.000 2.228 71 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 71 K C 2.140 178.801 176.600 0.100 0.000 1.045 71 K CA 1.336 57.646 56.287 0.039 0.000 0.931 71 K CB -0.224 32.271 32.500 -0.009 0.000 0.727 71 K HN 0.182 nan 8.250 nan 0.000 0.458 72 A N 1.689 124.538 122.820 0.050 0.000 1.872 72 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 72 A C 2.148 179.793 177.584 0.102 0.000 1.187 72 A CA 1.184 53.251 52.037 0.050 0.000 0.614 72 A CB -0.401 18.608 19.000 0.014 0.000 0.826 72 A HN 0.171 nan 8.150 nan 0.000 0.442 73 M N -0.197 119.444 119.600 0.068 0.000 2.446 73 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 73 M C 2.273 178.618 176.300 0.076 0.000 1.066 73 M CA 0.948 56.286 55.300 0.062 0.000 1.087 73 M CB -0.366 32.255 32.600 0.033 0.000 1.406 73 M HN 0.499 nan 8.290 nan 0.000 0.459 74 A N -0.549 122.330 122.820 0.099 0.000 1.969 74 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 74 A C 1.412 179.036 177.584 0.067 0.000 1.169 74 A CA 1.181 53.260 52.037 0.069 0.000 0.635 74 A CB -0.740 18.303 19.000 0.072 0.000 0.810 74 A HN 0.486 nan 8.150 nan 0.000 0.445 75 Y N -0.007 120.292 120.300 -0.002 0.000 2.465 75 Y HA 0.315 4.865 4.550 -0.000 0.000 0.311 75 Y C 1.720 177.623 175.900 0.004 0.000 1.204 75 Y CA 0.153 58.255 58.100 0.003 0.000 1.272 75 Y CB -0.415 38.050 38.460 0.009 0.000 1.083 75 Y HN 0.457 nan 8.280 nan 0.000 0.508 76 G N -0.464 108.404 108.800 0.114 0.000 2.143 76 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 76 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 76 G C 0.450 175.392 174.900 0.070 0.000 0.991 76 G CA -0.130 45.011 45.100 0.069 0.000 0.689 76 G HN 0.108 nan 8.290 nan 0.000 0.522 77 M N -0.753 118.897 119.600 0.083 0.000 2.219 77 M HA 0.250 4.730 4.480 -0.000 0.000 0.307 77 M C 1.426 177.748 176.300 0.037 0.000 1.116 77 M CA 1.084 56.418 55.300 0.057 0.000 1.181 77 M CB 0.633 33.264 32.600 0.051 0.000 1.410 77 M HN 0.488 nan 8.290 nan 0.000 0.454 78 Q N -0.244 119.573 119.800 0.027 0.000 2.399 78 Q HA 0.097 4.437 4.340 -0.000 0.000 0.181 78 Q C -0.310 175.698 176.000 0.013 0.000 0.699 78 Q CA 0.030 55.844 55.803 0.019 0.000 0.910 78 Q CB 0.716 29.465 28.738 0.017 0.000 1.256 78 Q HN 0.827 nan 8.270 nan 0.000 0.414 79 S N 0.529 116.236 115.700 0.013 0.000 2.500 79 S HA 0.790 5.260 4.470 -0.000 0.000 0.301 79 S C -0.406 174.198 174.600 0.006 0.000 1.092 79 S CA -0.522 57.682 58.200 0.007 0.000 1.030 79 S CB 2.177 65.380 63.200 0.006 0.000 1.031 79 S HN 0.037 nan 8.310 nan 0.000 0.483 80 V N 1.414 121.328 119.914 0.000 0.000 3.102 80 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 80 V C -1.425 174.658 176.094 -0.019 0.000 1.135 80 V CA -1.057 61.240 62.300 -0.005 0.000 1.022 80 V CB 2.306 34.128 31.823 -0.002 0.000 1.056 80 V HN 0.947 nan 8.190 nan 0.000 0.436 81 D N 1.094 121.475 120.400 -0.033 0.000 2.453 81 D HA 0.499 5.139 4.640 -0.000 0.000 0.238 81 D C -0.508 175.733 176.300 -0.098 0.000 1.088 81 D CA -0.173 53.793 54.000 -0.056 0.000 0.854 81 D CB 1.709 42.476 40.800 -0.056 0.000 1.076 81 D HN 0.290 nan 8.370 nan 0.000 0.533 82 V N 3.464 123.325 119.914 -0.088 0.000 2.555 82 V HA 0.311 4.431 4.120 -0.000 0.000 0.286 82 V C 0.509 176.510 176.094 -0.155 0.000 1.044 82 V CA -0.268 61.966 62.300 -0.109 0.000 1.026 82 V CB 0.531 32.316 31.823 -0.064 0.000 0.981 82 V HN 0.437 nan 8.190 nan 0.000 0.480 83 I N 4.824 125.252 120.570 -0.235 0.000 2.646 83 I HA 0.665 4.835 4.170 -0.000 0.000 0.299 83 I C -0.671 175.363 176.117 -0.139 0.000 1.036 83 I CA -0.869 60.280 61.300 -0.253 0.000 1.074 83 I CB 2.239 39.926 38.000 -0.522 0.000 1.258 83 I HN 0.335 nan 8.210 nan 0.000 0.430 84 V N 4.189 124.059 119.914 -0.075 0.000 2.876 84 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 84 V C -0.540 175.555 176.094 0.003 0.000 1.085 84 V CA -0.853 61.433 62.300 -0.024 0.000 0.945 84 V CB 2.093 33.897 31.823 -0.031 0.000 1.017 84 V HN 0.720 nan 8.190 nan 0.000 0.428 85 R N 1.762 122.277 120.500 0.024 0.000 2.605 85 R HA 0.662 5.002 4.340 -0.000 0.000 0.291 85 R C -0.125 176.154 176.300 -0.035 0.000 1.226 85 R CA -0.066 56.053 56.100 0.032 0.000 0.981 85 R CB 1.925 32.296 30.300 0.118 0.000 1.215 85 R HN 1.433 nan 8.270 nan 0.000 0.428 86 G N 0.632 109.394 108.800 -0.063 0.000 2.353 86 G HA2 0.017 3.977 3.960 -0.000 0.000 0.424 86 G HA3 0.017 3.977 3.960 -0.000 0.000 0.424 86 G C -1.275 173.557 174.900 -0.113 0.000 1.320 86 G CA -0.978 44.050 45.100 -0.121 0.000 0.995 86 G HN 0.277 nan 8.290 nan 0.000 0.580 87 T N 0.307 114.772 114.554 -0.147 0.000 2.965 87 T HA 0.763 5.113 4.350 -0.000 0.000 0.306 87 T C 0.193 174.581 174.700 -0.520 0.000 0.991 87 T CA 0.175 62.158 62.100 -0.196 0.000 1.001 87 T CB 1.294 70.147 68.868 -0.025 0.000 0.984 87 T HN 1.879 nan 8.240 nan 0.000 0.446 88 G N 0.656 109.157 108.800 -0.498 0.000 2.704 88 G HA2 0.613 4.573 3.960 -0.000 0.000 0.293 88 G HA3 0.613 4.573 3.960 -0.000 0.000 0.293 88 G C -0.202 174.469 174.900 -0.381 0.000 1.421 88 G CA -0.657 44.062 45.100 -0.635 0.000 0.870 88 G HN 0.741 nan 8.290 nan 0.000 0.492 89 A N -0.159 122.476 122.820 -0.309 0.000 2.626 89 A HA 0.522 4.842 4.320 -0.000 0.000 0.238 89 A C 1.424 178.960 177.584 -0.080 0.000 1.641 89 A CA 1.151 53.109 52.037 -0.132 0.000 1.449 89 A CB -0.958 18.010 19.000 -0.054 0.000 0.888 89 A HN 2.016 nan 8.150 nan 0.000 0.628 90 G N -1.323 107.420 108.800 -0.096 0.000 4.211 90 G HA2 0.014 3.974 3.960 -0.000 0.000 0.192 90 G HA3 0.014 3.974 3.960 -0.000 0.000 0.192 90 G C 1.186 176.053 174.900 -0.055 0.000 0.951 90 G CA 0.346 45.416 45.100 -0.051 0.000 0.804 90 G HN 0.303 nan 8.290 nan 0.000 0.489 91 R N 1.110 121.559 120.500 -0.085 0.000 2.151 91 R HA -0.045 4.295 4.340 -0.000 0.000 0.220 91 R C 1.954 178.228 176.300 -0.044 0.000 1.120 91 R CA 1.873 57.930 56.100 -0.071 0.000 0.882 91 R CB -0.576 29.667 30.300 -0.094 0.000 0.806 91 R HN 0.142 nan 8.270 nan 0.000 0.440 92 E N 0.634 120.809 120.200 -0.042 0.000 2.284 92 E HA -0.195 4.155 4.350 -0.000 0.000 0.200 92 E C 1.923 178.514 176.600 -0.017 0.000 1.008 92 E CA 1.109 57.493 56.400 -0.026 0.000 0.829 92 E CB -0.048 29.639 29.700 -0.023 0.000 0.744 92 E HN 0.288 nan 8.360 nan 0.000 0.491 93 Q N -0.801 118.989 119.800 -0.016 0.000 2.033 93 Q HA 0.014 4.354 4.340 -0.000 0.000 0.196 93 Q C 2.162 178.159 176.000 -0.004 0.000 0.970 93 Q CA 1.347 57.149 55.803 -0.003 0.000 0.828 93 Q CB -0.497 28.244 28.738 0.006 0.000 0.895 93 Q HN 0.324 nan 8.270 nan 0.000 0.440 94 A N 1.274 124.089 122.820 -0.009 0.000 1.940 94 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 94 A C 2.142 179.722 177.584 -0.006 0.000 1.190 94 A CA 1.723 53.756 52.037 -0.007 0.000 0.647 94 A CB -0.912 18.087 19.000 -0.001 0.000 0.821 94 A HN 0.421 nan 8.150 nan 0.000 0.457 95 I N -1.776 118.788 120.570 -0.009 0.000 2.179 95 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 95 I C 2.669 178.783 176.117 -0.006 0.000 1.088 95 I CA 1.726 63.020 61.300 -0.010 0.000 1.357 95 I CB -0.432 37.560 38.000 -0.015 0.000 1.051 95 I HN 0.214 nan 8.210 nan 0.000 0.409 96 R N 1.156 121.653 120.500 -0.003 0.000 2.119 96 R HA -0.209 4.131 4.340 -0.000 0.000 0.246 96 R C 2.271 178.572 176.300 0.002 0.000 1.146 96 R CA 1.937 58.038 56.100 0.001 0.000 0.962 96 R CB -0.802 29.503 30.300 0.008 0.000 0.863 96 R HN 0.477 nan 8.270 nan 0.000 0.442 97 A N 0.313 123.132 122.820 -0.000 0.000 1.824 97 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 97 A C 2.164 179.745 177.584 -0.004 0.000 1.209 97 A CA 1.634 53.669 52.037 -0.004 0.000 0.614 97 A CB -0.970 18.022 19.000 -0.013 0.000 0.852 97 A HN 0.288 nan 8.150 nan 0.000 0.447 98 L N -0.593 120.627 121.223 -0.005 0.000 2.034 98 L HA -0.372 3.968 4.340 -0.000 0.000 0.217 98 L C 2.973 179.841 176.870 -0.003 0.000 1.077 98 L CA 2.215 57.053 54.840 -0.004 0.000 0.769 98 L CB -1.055 41.002 42.059 -0.003 0.000 0.890 98 L HN 0.569 nan 8.230 nan 0.000 0.435 99 Q N -0.524 119.273 119.800 -0.004 0.000 2.096 99 Q HA -0.241 4.099 4.340 -0.000 0.000 0.208 99 Q C 2.057 178.057 176.000 -0.001 0.000 0.993 99 Q CA 1.882 57.683 55.803 -0.003 0.000 0.862 99 Q CB -0.258 28.477 28.738 -0.003 0.000 0.915 99 Q HN 0.636 nan 8.270 nan 0.000 0.416 100 A N 0.748 123.568 122.820 0.001 0.000 2.773 100 A HA -0.043 4.277 4.320 -0.000 0.000 0.185 100 A C 1.605 179.190 177.584 0.001 0.000 1.559 100 A CA 1.516 53.554 52.037 0.002 0.000 0.663 100 A CB -0.981 18.022 19.000 0.005 0.000 1.098 100 A HN 0.548 nan 8.150 nan 0.000 0.495 101 S N -2.009 113.691 115.700 0.000 0.000 4.157 101 S HA -0.209 4.261 4.470 -0.000 0.000 0.538 101 S C 1.466 176.066 174.600 0.001 0.000 1.820 101 S CA 2.412 60.611 58.200 -0.001 0.000 4.198 101 S CB -1.783 61.415 63.200 -0.003 0.000 0.638 101 S HN 2.445 nan 8.310 nan 0.000 0.457 102 G N 0.705 109.506 108.800 0.002 0.000 4.225 102 G HA2 0.457 4.417 3.960 -0.000 0.000 0.177 102 G HA3 0.457 4.417 3.960 -0.000 0.000 0.177 102 G C -0.027 174.876 174.900 0.005 0.000 0.949 102 G CA 0.092 45.194 45.100 0.004 0.000 0.796 102 G HN 0.698 nan 8.290 nan 0.000 0.504 103 L N 0.805 122.030 121.223 0.005 0.000 2.456 103 L HA 0.531 4.871 4.340 -0.000 0.000 0.257 103 L C 0.288 177.159 176.870 0.003 0.000 1.162 103 L CA -0.649 54.194 54.840 0.005 0.000 0.808 103 L CB 1.221 43.283 42.059 0.006 0.000 1.136 103 L HN -0.054 nan 8.230 nan 0.000 0.466 104 Q N 1.715 121.517 119.800 0.003 0.000 2.462 104 Q HA 0.223 4.563 4.340 -0.000 0.000 0.247 104 Q C -1.233 174.766 176.000 -0.003 0.000 1.044 104 Q CA -0.531 55.272 55.803 0.001 0.000 0.803 104 Q CB 1.338 30.077 28.738 0.002 0.000 1.190 104 Q HN 0.391 nan 8.270 nan 0.000 0.507 105 V N 6.204 126.115 119.914 -0.006 0.000 2.359 105 V HA -0.030 4.090 4.120 -0.000 0.000 0.248 105 V C 1.516 177.602 176.094 -0.012 0.000 1.091 105 V CA 0.039 62.333 62.300 -0.011 0.000 1.103 105 V CB -0.005 31.810 31.823 -0.013 0.000 1.176 105 V HN 0.487 nan 8.190 nan 0.000 0.488 106 K N 2.675 123.067 120.400 -0.013 0.000 2.032 106 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 106 K C 1.058 177.648 176.600 -0.017 0.000 1.048 106 K CA 1.540 57.819 56.287 -0.013 0.000 0.927 106 K CB -0.034 32.458 32.500 -0.012 0.000 0.712 106 K HN 0.804 nan 8.250 nan 0.000 0.441 107 S N -1.088 114.597 115.700 -0.025 0.000 2.705 107 S HA 0.693 5.163 4.470 -0.000 0.000 0.280 107 S C -0.650 173.926 174.600 -0.039 0.000 1.174 107 S CA -1.069 57.114 58.200 -0.029 0.000 0.823 107 S CB 1.749 64.931 63.200 -0.030 0.000 1.162 107 S HN 0.040 nan 8.310 nan 0.000 0.487 108 I N 0.553 121.100 120.570 -0.038 0.000 2.769 108 I HA 0.720 4.890 4.170 -0.000 0.000 0.298 108 I C -1.435 174.655 176.117 -0.046 0.000 1.128 108 I CA -1.044 60.228 61.300 -0.045 0.000 1.031 108 I CB 2.347 40.326 38.000 -0.034 0.000 1.235 108 I HN 0.549 nan 8.210 nan 0.000 0.423 109 V N 3.174 123.053 119.914 -0.058 0.000 2.891 109 V HA 0.255 4.375 4.120 -0.000 0.000 0.304 109 V C -1.145 174.919 176.094 -0.049 0.000 1.171 109 V CA -0.652 61.617 62.300 -0.051 0.000 0.943 109 V CB 2.562 34.349 31.823 -0.060 0.000 1.037 109 V HN 0.731 nan 8.190 nan 0.000 0.427 110 D N 2.751 123.132 120.400 -0.032 0.000 2.359 110 D HA 0.262 4.902 4.640 -0.000 0.000 0.230 110 D C -0.674 175.617 176.300 -0.015 0.000 1.118 110 D CA 0.061 54.047 54.000 -0.023 0.000 0.844 110 D CB 1.700 42.490 40.800 -0.017 0.000 1.059 110 D HN 0.739 nan 8.370 nan 0.000 0.493 111 D N 2.742 123.136 120.400 -0.011 0.000 2.891 111 D HA 0.104 4.744 4.640 -0.000 0.000 0.312 111 D C -0.450 175.865 176.300 0.025 0.000 1.354 111 D CA -0.311 53.692 54.000 0.006 0.000 0.838 111 D CB 0.387 41.188 40.800 0.001 0.000 1.117 111 D HN 0.112 nan 8.370 nan 0.000 0.473 112 T N 2.138 116.703 114.554 0.018 0.000 2.932 112 T HA 0.216 4.566 4.350 -0.000 0.000 0.312 112 T C -2.207 172.510 174.700 0.027 0.000 1.071 112 T CA -0.587 61.527 62.100 0.023 0.000 1.128 112 T CB 1.078 69.949 68.868 0.006 0.000 0.984 112 T HN 0.223 nan 8.240 nan 0.000 0.549 113 P HA 0.462 nan 4.420 nan 0.000 0.300 113 P C -1.107 176.202 177.300 0.015 0.000 1.356 113 P CA -0.471 62.642 63.100 0.021 0.000 0.823 113 P CB 1.170 32.881 31.700 0.019 0.000 0.934 114 V N 5.966 125.900 119.914 0.032 0.000 2.581 114 V HA 0.615 4.735 4.120 -0.000 0.000 0.303 114 V C -2.465 173.670 176.094 0.069 0.000 1.041 114 V CA -2.213 60.116 62.300 0.049 0.000 0.907 114 V CB 1.620 33.485 31.823 0.071 0.000 0.994 114 V HN 0.448 nan 8.190 nan 0.000 0.442 115 P HA 0.513 nan 4.420 nan 0.000 0.292 115 P C -1.009 176.424 177.300 0.221 0.000 1.283 115 P CA -0.425 62.708 63.100 0.054 0.000 0.835 115 P CB 0.529 32.243 31.700 0.023 0.000 1.017 116 H N 1.743 120.813 119.070 -0.000 0.000 2.930 116 H HA 0.168 4.724 4.556 -0.000 0.000 0.307 116 H C -0.177 175.152 175.328 0.001 0.000 1.247 116 H CA -0.329 55.719 56.048 0.000 0.000 1.181 116 H CB -1.509 28.253 29.762 0.001 0.000 1.390 116 H HN 0.346 nan 8.280 nan 0.000 0.549 117 N N 0.156 118.927 118.700 0.118 0.000 2.371 117 N HA -0.126 4.614 4.740 -0.000 0.000 0.286 117 N C 0.718 176.257 175.510 0.048 0.000 1.438 117 N CA 0.894 53.983 53.050 0.064 0.000 0.640 117 N CB -0.543 37.973 38.487 0.049 0.000 0.914 117 N HN 0.691 nan 8.380 nan 0.000 0.495 118 G N 0.311 109.131 108.800 0.034 0.000 2.482 118 G HA2 0.132 4.092 3.960 -0.000 0.000 0.184 118 G HA3 0.132 4.092 3.960 -0.000 0.000 0.184 118 G C 0.122 175.035 174.900 0.021 0.000 1.331 118 G CA 0.290 45.403 45.100 0.023 0.000 0.668 118 G HN 0.582 nan 8.290 nan 0.000 0.631 119 C N 2.173 121.485 119.300 0.020 0.000 2.435 119 C HA 0.604 5.064 4.460 -0.000 0.000 0.375 119 C C 0.939 175.949 174.990 0.034 0.000 1.281 119 C CA -0.768 58.264 59.018 0.024 0.000 1.963 119 C CB 0.201 27.955 27.740 0.023 0.000 2.490 119 C HN 0.501 nan 8.230 nan 0.000 0.557 120 R N 5.213 125.733 120.500 0.033 0.000 2.421 120 R HA 0.166 4.506 4.340 -0.000 0.000 0.305 120 R C -1.695 174.640 176.300 0.059 0.000 1.039 120 R CA -0.518 55.607 56.100 0.041 0.000 1.003 120 R CB 0.330 30.649 30.300 0.031 0.000 0.959 120 R HN 0.602 nan 8.270 nan 0.000 0.427 121 P HA 0.078 nan 4.420 nan 0.000 0.273 121 P C -1.035 176.338 177.300 0.121 0.000 1.250 121 P CA -0.280 62.905 63.100 0.142 0.000 0.793 121 P CB 0.732 32.547 31.700 0.191 0.000 1.011 122 K N 0.313 120.799 120.400 0.143 0.000 2.319 122 K HA 0.031 4.351 4.320 -0.000 0.000 0.265 122 K C 1.522 178.096 176.600 -0.043 0.000 1.000 122 K CA -0.344 55.950 56.287 0.011 0.000 0.943 122 K CB 0.477 32.933 32.500 -0.073 0.000 0.950 122 K HN 0.375 nan 8.250 nan 0.000 0.485 123 K N 2.601 122.962 120.400 -0.065 0.000 2.107 123 K HA -0.321 3.999 4.320 -0.000 0.000 0.211 123 K C 1.824 178.349 176.600 -0.125 0.000 1.049 123 K CA 2.013 58.260 56.287 -0.067 0.000 0.927 123 K CB -0.011 32.449 32.500 -0.066 0.000 0.714 123 K HN 0.501 nan 8.250 nan 0.000 0.452 124 K N -0.471 119.772 120.400 -0.263 0.000 2.173 124 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 124 K C 1.041 177.377 176.600 -0.441 0.000 1.046 124 K CA 1.941 57.953 56.287 -0.457 0.000 0.929 124 K CB -0.105 31.932 32.500 -0.771 0.000 0.720 124 K HN 0.300 nan 8.250 nan 0.000 0.453 125 F N -0.191 119.749 119.950 -0.015 0.000 2.661 125 F HA 0.242 4.769 4.527 -0.000 0.000 0.306 125 F C 1.377 177.171 175.800 -0.011 0.000 1.094 125 F CA -1.078 56.912 58.000 -0.016 0.000 1.254 125 F CB 0.428 39.422 39.000 -0.009 0.000 1.040 125 F HN -0.179 nan 8.300 nan 0.000 0.562 126 R N 0.735 121.306 120.500 0.119 0.000 2.244 126 R HA 0.077 4.417 4.340 -0.000 0.000 0.111 126 R C 0.973 177.306 176.300 0.056 0.000 0.601 126 R CA -0.252 55.893 56.100 0.076 0.000 1.800 126 R CB -0.149 30.173 30.300 0.037 0.000 0.620 126 R HN -0.153 nan 8.270 nan 0.000 0.671 127 K N -0.784 119.635 120.400 0.033 0.000 3.104 127 K HA -0.248 4.072 4.320 -0.000 0.000 0.285 127 K C 0.720 177.336 176.600 0.027 0.000 1.136 127 K CA 0.932 57.233 56.287 0.023 0.000 0.842 127 K CB -1.535 30.975 32.500 0.017 0.000 1.217 127 K HN 0.668 nan 8.250 nan 0.000 0.467 128 A N 0.936 123.777 122.820 0.034 0.000 1.994 128 A HA 0.124 4.444 4.320 -0.000 0.000 0.202 128 A C 0.981 178.577 177.584 0.020 0.000 1.286 128 A CA 2.278 54.333 52.037 0.030 0.000 0.653 128 A CB -0.772 18.249 19.000 0.035 0.000 0.926 128 A HN 1.289 nan 8.150 nan 0.000 0.494 129 S N 0.000 115.711 115.700 0.018 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 63.207 63.200 0.011 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517