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 1xmo_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 0.000 176.487 176.600 -0.188 0.000 0.988 11 K CA 0.000 56.021 56.287 -0.443 0.000 0.838 11 K CB 0.000 32.368 32.500 -0.219 0.000 1.064 12 R N 0.719 121.163 120.500 -0.094 0.000 2.517 12 R HA 0.023 4.363 4.340 -0.000 0.000 0.076 12 R C -0.961 175.377 176.300 0.064 0.000 0.836 12 R CA 0.116 56.249 56.100 0.055 0.000 2.702 12 R CB 0.598 31.013 30.300 0.192 0.000 1.407 12 R HN 0.600 nan 8.270 nan 0.000 0.512 13 Q N 1.273 121.122 119.800 0.082 0.000 2.373 13 Q HA -0.096 4.244 4.340 -0.000 0.000 0.333 13 Q C -0.096 175.955 176.000 0.085 0.000 1.359 13 Q CA 0.721 56.567 55.803 0.071 0.000 0.830 13 Q CB -1.072 27.685 28.738 0.033 0.000 1.044 13 Q HN 0.299 nan 8.270 nan 0.000 0.328 14 V N 0.660 120.640 119.914 0.110 0.000 2.575 14 V HA 0.054 4.174 4.120 -0.000 0.000 0.242 14 V C 1.839 177.967 176.094 0.056 0.000 1.045 14 V CA 2.235 64.584 62.300 0.082 0.000 1.065 14 V CB -0.277 31.596 31.823 0.083 0.000 0.717 14 V HN 1.034 nan 8.190 nan 0.000 0.467 15 A N 0.491 123.345 122.820 0.057 0.000 1.467 15 A HA -0.291 4.029 4.320 -0.000 0.000 0.224 15 A C 1.126 178.728 177.584 0.031 0.000 0.387 15 A CA 1.757 53.818 52.037 0.040 0.000 1.098 15 A CB -2.031 16.988 19.000 0.032 0.000 1.464 15 A HN 1.454 nan 8.150 nan 0.000 0.719 16 S N -0.466 115.251 115.700 0.028 0.000 2.596 16 S HA 0.738 5.208 4.470 -0.000 0.000 0.318 16 S C 0.027 174.639 174.600 0.020 0.000 1.097 16 S CA 0.775 58.987 58.200 0.020 0.000 1.080 16 S CB 1.223 64.432 63.200 0.015 0.000 0.991 16 S HN 2.247 nan 8.310 nan 0.000 0.471 17 G N 2.402 111.211 108.800 0.016 0.000 3.058 17 G HA2 0.759 4.719 3.960 -0.000 0.000 0.282 17 G HA3 0.759 4.719 3.960 -0.000 0.000 0.282 17 G C -1.427 173.476 174.900 0.006 0.000 1.248 17 G CA -1.183 43.928 45.100 0.018 0.000 0.822 17 G HN 0.725 nan 8.290 nan 0.000 0.579 18 R N -1.145 119.364 120.500 0.015 0.000 2.807 18 R HA 0.733 5.073 4.340 -0.000 0.000 0.276 18 R C -0.911 175.388 176.300 -0.002 0.000 0.979 18 R CA -0.649 55.432 56.100 -0.031 0.000 0.928 18 R CB 2.410 32.666 30.300 -0.072 0.000 1.191 18 R HN 0.690 nan 8.270 nan 0.000 0.471 19 A N 2.084 124.864 122.820 -0.066 0.000 2.310 19 A HA 0.491 4.811 4.320 -0.000 0.000 0.304 19 A C -1.469 176.094 177.584 -0.035 0.000 1.231 19 A CA -0.549 51.493 52.037 0.008 0.000 0.799 19 A CB 0.351 19.356 19.000 0.010 0.000 1.162 19 A HN 0.646 nan 8.150 nan 0.000 0.486 20 Y N 2.388 122.702 120.300 0.025 0.000 2.350 20 Y HA 0.477 5.027 4.550 -0.000 0.000 0.340 20 Y C 0.312 176.244 175.900 0.053 0.000 1.006 20 Y CA -0.084 58.035 58.100 0.032 0.000 1.166 20 Y CB 1.092 39.566 38.460 0.025 0.000 1.168 20 Y HN 0.490 nan 8.280 nan 0.000 0.502 21 I N 3.853 124.528 120.570 0.175 0.000 2.362 21 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 21 I C -0.703 175.519 176.117 0.175 0.000 0.994 21 I CA -0.676 60.714 61.300 0.149 0.000 1.158 21 I CB 1.317 39.365 38.000 0.081 0.000 1.315 21 I HN 0.632 nan 8.210 nan 0.000 0.451 22 H N 5.990 125.106 119.070 0.078 0.000 2.725 22 H HA 0.662 5.218 4.556 -0.000 0.000 0.283 22 H C -0.698 174.662 175.328 0.053 0.000 1.110 22 H CA -0.460 55.624 56.048 0.059 0.000 1.289 22 H CB 0.917 30.703 29.762 0.040 0.000 1.400 22 H HN 0.740 nan 8.280 nan 0.000 0.493 23 A N 3.982 126.772 122.820 -0.051 0.000 2.290 23 A HA 0.566 4.886 4.320 -0.000 0.000 0.310 23 A C -0.333 177.217 177.584 -0.056 0.000 1.202 23 A CA -0.083 51.952 52.037 -0.004 0.000 0.837 23 A CB 0.516 19.511 19.000 -0.009 0.000 1.139 23 A HN 0.759 nan 8.150 nan 0.000 0.509 24 S N 1.336 117.074 115.700 0.064 0.000 2.627 24 S HA 0.522 4.992 4.470 -0.000 0.000 0.283 24 S C 0.181 174.894 174.600 0.188 0.000 1.127 24 S CA -0.485 57.794 58.200 0.131 0.000 0.863 24 S CB 0.411 63.718 63.200 0.179 0.000 1.121 24 S HN 0.484 nan 8.310 nan 0.000 0.479 25 Y N 1.529 121.859 120.300 0.049 0.000 2.298 25 Y HA -0.047 4.503 4.550 -0.000 0.000 0.287 25 Y C 2.166 178.099 175.900 0.055 0.000 1.164 25 Y CA 1.618 59.751 58.100 0.054 0.000 1.229 25 Y CB -0.325 38.179 38.460 0.073 0.000 0.977 25 Y HN 0.630 nan 8.280 nan 0.000 0.538 26 N N -0.420 118.416 118.700 0.227 0.000 2.356 26 N HA 0.036 4.776 4.740 -0.000 0.000 0.178 26 N C -0.286 175.296 175.510 0.119 0.000 1.075 26 N CA 0.545 53.687 53.050 0.152 0.000 0.889 26 N CB 0.149 38.721 38.487 0.143 0.000 0.999 26 N HN 0.400 nan 8.380 nan 0.000 0.464 27 N N -1.708 117.068 118.700 0.127 0.000 4.173 27 N HA 0.032 4.772 4.740 -0.000 0.000 0.218 27 N C -2.132 173.464 175.510 0.143 0.000 1.312 27 N CA -0.277 52.845 53.050 0.119 0.000 0.834 27 N CB 0.300 38.858 38.487 0.118 0.000 1.467 27 N HN -0.259 nan 8.380 nan 0.000 0.468 28 T N 1.402 116.036 114.554 0.133 0.000 2.841 28 T HA 0.647 4.997 4.350 -0.000 0.000 0.285 28 T C -0.799 173.995 174.700 0.156 0.000 0.991 28 T CA -0.346 61.844 62.100 0.150 0.000 0.966 28 T CB 0.321 69.251 68.868 0.103 0.000 0.962 28 T HN 0.612 nan 8.240 nan 0.000 0.438 29 I N 1.917 122.594 120.570 0.179 0.000 2.474 29 I HA 0.851 5.021 4.170 -0.000 0.000 0.294 29 I C -0.841 175.380 176.117 0.172 0.000 1.005 29 I CA -0.857 60.541 61.300 0.164 0.000 1.113 29 I CB 1.443 39.484 38.000 0.069 0.000 1.289 29 I HN 0.368 nan 8.210 nan 0.000 0.436 30 V N 3.882 123.910 119.914 0.190 0.000 2.815 30 V HA 0.780 4.900 4.120 -0.000 0.000 0.314 30 V C 0.059 176.278 176.094 0.207 0.000 1.064 30 V CA -0.424 61.978 62.300 0.171 0.000 0.952 30 V CB 1.627 33.524 31.823 0.124 0.000 1.020 30 V HN 0.915 nan 8.190 nan 0.000 0.439 31 T N 4.342 119.011 114.554 0.191 0.000 2.952 31 T HA 0.619 4.969 4.350 -0.000 0.000 0.305 31 T C -0.977 173.832 174.700 0.182 0.000 1.064 31 T CA -0.275 61.939 62.100 0.191 0.000 1.008 31 T CB 1.362 70.297 68.868 0.112 0.000 1.078 31 T HN 0.471 nan 8.240 nan 0.000 0.459 32 I N 3.961 124.610 120.570 0.131 0.000 2.411 32 I HA 0.379 4.549 4.170 -0.000 0.000 0.284 32 I C 0.928 177.079 176.117 0.057 0.000 1.012 32 I CA -0.704 60.650 61.300 0.090 0.000 1.119 32 I CB 1.055 39.074 38.000 0.031 0.000 1.261 32 I HN 0.751 nan 8.210 nan 0.000 0.448 33 T N 1.856 116.472 114.554 0.103 0.000 2.876 33 T HA 0.535 4.885 4.350 -0.000 0.000 0.277 33 T C -0.255 174.473 174.700 0.045 0.000 0.997 33 T CA -0.682 61.456 62.100 0.063 0.000 0.966 33 T CB 2.090 71.024 68.868 0.111 0.000 1.312 33 T HN 0.578 nan 8.240 nan 0.000 0.598 34 D N -0.640 119.782 120.400 0.037 0.000 2.384 34 D HA 0.379 5.019 4.640 -0.000 0.000 0.250 34 D C -2.103 174.225 176.300 0.047 0.000 1.029 34 D CA -2.053 51.967 54.000 0.034 0.000 0.990 34 D CB 0.823 41.640 40.800 0.028 0.000 1.175 34 D HN 0.170 nan 8.370 nan 0.000 0.532 35 P HA -0.246 nan 4.420 nan 0.000 0.214 35 P C 0.944 178.270 177.300 0.043 0.000 1.164 35 P CA 2.411 65.532 63.100 0.035 0.000 0.942 35 P CB -0.163 31.553 31.700 0.026 0.000 0.791 36 D N -1.818 118.603 120.400 0.035 0.000 2.315 36 D HA -0.106 4.534 4.640 -0.000 0.000 0.211 36 D C 1.464 177.789 176.300 0.041 0.000 0.977 36 D CA 1.865 55.884 54.000 0.033 0.000 0.894 36 D CB -0.995 39.818 40.800 0.023 0.000 0.910 36 D HN 0.431 nan 8.370 nan 0.000 0.490 37 G N -0.827 108.007 108.800 0.056 0.000 2.380 37 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.197 37 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.197 37 G C -0.056 174.856 174.900 0.019 0.000 1.001 37 G CA -0.150 44.990 45.100 0.067 0.000 0.668 37 G HN 0.365 nan 8.290 nan 0.000 0.483 38 N N 3.421 122.125 118.700 0.006 0.000 2.497 38 N HA 0.323 5.063 4.740 -0.000 0.000 0.268 38 N C -2.311 173.189 175.510 -0.016 0.000 1.171 38 N CA -0.490 52.551 53.050 -0.016 0.000 0.948 38 N CB 1.423 39.906 38.487 -0.007 0.000 1.069 38 N HN 0.309 nan 8.380 nan 0.000 0.460 39 P HA 0.103 nan 4.420 nan 0.000 0.270 39 P C 0.373 177.642 177.300 -0.051 0.000 1.223 39 P CA -0.039 63.043 63.100 -0.031 0.000 0.785 39 P CB 1.349 33.021 31.700 -0.047 0.000 0.923 40 I N -0.428 120.083 120.570 -0.099 0.000 3.570 40 I HA 0.099 4.269 4.170 -0.000 0.000 0.270 40 I C 0.555 176.500 176.117 -0.287 0.000 1.162 40 I CA 0.826 61.947 61.300 -0.300 0.000 1.413 40 I CB 0.332 38.053 38.000 -0.466 0.000 1.437 40 I HN 0.363 nan 8.210 nan 0.000 0.457 41 T N 0.668 115.140 114.554 -0.137 0.000 2.843 41 T HA 0.404 4.754 4.350 -0.000 0.000 0.302 41 T C -1.840 172.957 174.700 0.160 0.000 1.232 41 T CA -0.608 61.478 62.100 -0.024 0.000 1.009 41 T CB 2.344 71.138 68.868 -0.124 0.000 1.254 41 T HN 0.339 nan 8.240 nan 0.000 0.504 42 W N -0.219 121.050 121.300 -0.053 0.000 3.137 42 W HA 0.814 5.474 4.660 0.000 0.000 0.324 42 W C -1.305 175.201 176.519 -0.021 0.000 1.253 42 W CA -1.023 56.302 57.345 -0.033 0.000 1.183 42 W CB 1.037 30.475 29.460 -0.037 0.000 1.424 42 W HN 0.840 nan 8.180 nan 0.000 0.566 43 S N 0.887 116.665 115.700 0.129 0.000 2.740 43 S HA 0.846 5.316 4.470 -0.000 0.000 0.300 43 S C -0.886 173.828 174.600 0.190 0.000 1.147 43 S CA 0.139 58.305 58.200 -0.056 0.000 0.871 43 S CB 1.598 64.767 63.200 -0.051 0.000 1.173 43 S HN 1.329 nan 8.310 nan 0.000 0.510 44 S N -0.468 115.288 115.700 0.093 0.000 2.633 44 S HA 0.457 4.927 4.470 -0.000 0.000 0.271 44 S C 0.945 175.605 174.600 0.100 0.000 1.112 44 S CA 0.042 58.342 58.200 0.167 0.000 0.828 44 S CB 0.272 63.659 63.200 0.312 0.000 1.086 44 S HN 1.387 nan 8.310 nan 0.000 0.461 45 G N 1.150 110.023 108.800 0.122 0.000 2.505 45 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.220 45 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.220 45 G C 1.367 176.344 174.900 0.127 0.000 1.145 45 G CA 1.470 46.655 45.100 0.140 0.000 0.761 45 G HN 1.442 nan 8.290 nan 0.000 0.571 46 G N 0.462 109.333 108.800 0.118 0.000 2.484 46 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 46 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 46 G C 1.790 176.711 174.900 0.034 0.000 1.219 46 G CA 1.536 46.692 45.100 0.093 0.000 0.791 46 G HN 0.326 nan 8.290 nan 0.000 0.550 47 V N 2.790 122.710 119.914 0.010 0.000 2.223 47 V HA -0.349 3.771 4.120 -0.000 0.000 0.253 47 V C 2.851 178.884 176.094 -0.101 0.000 1.061 47 V CA 2.410 64.654 62.300 -0.092 0.000 1.035 47 V CB -0.854 30.849 31.823 -0.199 0.000 0.653 47 V HN 0.653 nan 8.190 nan 0.000 0.454 48 I N -1.239 119.273 120.570 -0.096 0.000 2.953 48 I HA 0.087 4.257 4.170 -0.000 0.000 0.271 48 I C 1.577 177.579 176.117 -0.190 0.000 1.286 48 I CA 1.446 62.663 61.300 -0.140 0.000 1.449 48 I CB -0.691 37.221 38.000 -0.147 0.000 1.086 48 I HN 0.493 nan 8.210 nan 0.000 0.483 49 G N -0.235 108.482 108.800 -0.138 0.000 2.481 49 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.200 49 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.200 49 G C 0.116 174.960 174.900 -0.095 0.000 1.012 49 G CA -0.206 44.802 45.100 -0.154 0.000 0.676 49 G HN 0.463 nan 8.290 nan 0.000 0.488 50 Y N 1.393 121.705 120.300 0.020 0.000 2.411 50 Y HA 0.555 5.105 4.550 -0.000 0.000 0.333 50 Y C 0.836 176.756 175.900 0.034 0.000 1.186 50 Y CA 0.195 58.316 58.100 0.035 0.000 1.381 50 Y CB 0.948 39.434 38.460 0.043 0.000 1.273 50 Y HN -0.067 nan 8.280 nan 0.000 0.546 51 K N 2.531 123.060 120.400 0.216 0.000 2.716 51 K HA 0.483 4.803 4.320 -0.000 0.000 0.249 51 K C -0.384 176.279 176.600 0.104 0.000 1.004 51 K CA 0.230 56.596 56.287 0.130 0.000 0.968 51 K CB 0.941 33.495 32.500 0.091 0.000 1.214 51 K HN 0.968 nan 8.250 nan 0.000 0.476 52 G N 1.134 109.987 108.800 0.088 0.000 2.295 52 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.155 52 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.155 52 G C 0.400 175.329 174.900 0.049 0.000 1.307 52 G CA 0.189 45.327 45.100 0.063 0.000 1.140 52 G HN 0.413 nan 8.290 nan 0.000 0.470 53 S N 0.213 115.931 115.700 0.030 0.000 2.453 53 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 53 S C 1.972 176.561 174.600 -0.018 0.000 1.005 53 S CA 1.502 59.711 58.200 0.014 0.000 0.949 53 S CB -0.163 63.041 63.200 0.008 0.000 0.774 53 S HN 0.594 nan 8.310 nan 0.000 0.510 54 R N 1.320 121.790 120.500 -0.049 0.000 2.148 54 R HA 0.145 4.485 4.340 -0.000 0.000 0.223 54 R C 2.210 178.418 176.300 -0.152 0.000 1.088 54 R CA 0.825 56.810 56.100 -0.190 0.000 0.985 54 R CB -0.247 29.832 30.300 -0.368 0.000 0.880 54 R HN 0.437 nan 8.270 nan 0.000 0.451 55 K N 0.059 120.466 120.400 0.012 0.000 2.160 55 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 55 K C 2.018 178.650 176.600 0.053 0.000 1.047 55 K CA 1.434 57.771 56.287 0.083 0.000 0.930 55 K CB -0.163 32.401 32.500 0.107 0.000 0.720 55 K HN 0.315 nan 8.250 nan 0.000 0.450 56 G N 0.548 109.363 108.800 0.025 0.000 2.408 56 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.215 56 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.215 56 G C 0.609 175.508 174.900 -0.002 0.000 1.156 56 G CA 0.503 45.619 45.100 0.026 0.000 0.793 56 G HN 0.363 nan 8.290 nan 0.000 0.535 57 T N 2.122 116.653 114.554 -0.038 0.000 2.923 57 T HA 0.071 4.421 4.350 -0.000 0.000 0.304 57 T C -0.120 174.586 174.700 0.011 0.000 1.044 57 T CA -0.168 61.912 62.100 -0.033 0.000 1.141 57 T CB 1.285 70.111 68.868 -0.071 0.000 1.023 57 T HN 0.053 nan 8.240 nan 0.000 0.533 58 P HA -0.239 nan 4.420 nan 0.000 0.216 58 P C 1.207 178.565 177.300 0.096 0.000 1.157 58 P CA 1.524 64.653 63.100 0.049 0.000 0.880 58 P CB -0.269 31.459 31.700 0.045 0.000 0.791 59 Y N 1.570 121.874 120.300 0.008 0.000 2.030 59 Y HA -0.304 4.246 4.550 -0.000 0.000 0.272 59 Y C 2.701 178.675 175.900 0.123 0.000 1.185 59 Y CA 1.842 59.975 58.100 0.054 0.000 1.120 59 Y CB -1.506 36.985 38.460 0.051 0.000 0.955 59 Y HN 0.003 nan 8.280 nan 0.000 0.495 60 A N 0.572 123.408 122.820 0.027 0.000 1.869 60 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 60 A C 2.544 180.112 177.584 -0.027 0.000 1.203 60 A CA 3.089 55.175 52.037 0.082 0.000 0.638 60 A CB -1.789 17.324 19.000 0.189 0.000 0.831 60 A HN 0.779 nan 8.150 nan 0.000 0.450 61 A N -1.010 121.813 122.820 0.006 0.000 1.927 61 A HA -0.331 3.989 4.320 -0.000 0.000 0.220 61 A C 2.225 179.792 177.584 -0.027 0.000 1.185 61 A CA 2.342 54.385 52.037 0.010 0.000 0.639 61 A CB -0.744 18.271 19.000 0.025 0.000 0.820 61 A HN 0.752 nan 8.150 nan 0.000 0.451 62 Q N -0.472 119.290 119.800 -0.064 0.000 2.002 62 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 62 Q C 2.087 178.010 176.000 -0.128 0.000 0.988 62 Q CA 1.778 57.537 55.803 -0.074 0.000 0.843 62 Q CB -0.265 28.443 28.738 -0.049 0.000 0.908 62 Q HN 0.676 nan 8.270 nan 0.000 0.420 63 L N 0.233 121.297 121.223 -0.267 0.000 2.012 63 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 63 L C 2.641 179.440 176.870 -0.119 0.000 1.073 63 L CA 1.239 55.940 54.840 -0.231 0.000 0.748 63 L CB -0.998 40.855 42.059 -0.344 0.000 0.891 63 L HN 0.393 nan 8.230 nan 0.000 0.431 64 A N 0.330 123.103 122.820 -0.079 0.000 1.841 64 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 64 A C 2.569 180.145 177.584 -0.013 0.000 1.199 64 A CA 2.232 54.253 52.037 -0.027 0.000 0.621 64 A CB -1.036 17.979 19.000 0.025 0.000 0.835 64 A HN 0.423 nan 8.150 nan 0.000 0.445 65 A N -0.519 122.301 122.820 -0.000 0.000 1.927 65 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 65 A C 2.194 179.778 177.584 -0.001 0.000 1.185 65 A CA 1.879 53.923 52.037 0.012 0.000 0.639 65 A CB -0.755 18.253 19.000 0.013 0.000 0.820 65 A HN 0.529 nan 8.150 nan 0.000 0.451 66 L N -0.915 120.296 121.223 -0.020 0.000 2.141 66 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 66 L C 2.403 179.258 176.870 -0.025 0.000 1.094 66 L CA 1.476 56.304 54.840 -0.020 0.000 0.763 66 L CB -0.537 41.505 42.059 -0.028 0.000 0.908 66 L HN 0.440 nan 8.230 nan 0.000 0.437 67 D N 0.483 120.859 120.400 -0.041 0.000 2.097 67 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 67 D C 2.173 178.448 176.300 -0.041 0.000 0.984 67 D CA 1.395 55.362 54.000 -0.054 0.000 0.826 67 D CB 0.186 40.936 40.800 -0.084 0.000 0.973 67 D HN 0.177 nan 8.370 nan 0.000 0.460 68 A N 0.541 123.348 122.820 -0.021 0.000 1.986 68 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 68 A C 2.318 179.904 177.584 0.004 0.000 1.171 68 A CA 2.486 54.525 52.037 0.003 0.000 0.640 68 A CB -0.830 18.197 19.000 0.046 0.000 0.811 68 A HN 0.355 nan 8.150 nan 0.000 0.451 69 A N -0.365 122.457 122.820 0.003 0.000 1.835 69 A HA -0.027 4.293 4.320 -0.000 0.000 0.213 69 A C 2.032 179.622 177.584 0.010 0.000 1.210 69 A CA 1.473 53.515 52.037 0.009 0.000 0.605 69 A CB -0.524 18.480 19.000 0.007 0.000 0.860 69 A HN 0.465 nan 8.150 nan 0.000 0.447 70 K N 0.185 120.585 120.400 0.002 0.000 2.030 70 K HA -0.274 4.046 4.320 -0.000 0.000 0.222 70 K C 2.052 178.664 176.600 0.020 0.000 1.056 70 K CA 2.307 58.596 56.287 0.004 0.000 0.957 70 K CB -0.377 32.116 32.500 -0.011 0.000 0.727 70 K HN 0.423 nan 8.250 nan 0.000 0.452 71 K N 0.202 120.609 120.400 0.011 0.000 2.103 71 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 71 K C 2.259 178.915 176.600 0.094 0.000 1.048 71 K CA 1.304 57.616 56.287 0.042 0.000 0.930 71 K CB -0.209 32.288 32.500 -0.006 0.000 0.716 71 K HN 0.238 nan 8.250 nan 0.000 0.444 72 A N 1.645 124.491 122.820 0.043 0.000 1.902 72 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 72 A C 2.163 179.806 177.584 0.099 0.000 1.181 72 A CA 1.386 53.447 52.037 0.040 0.000 0.623 72 A CB -0.396 18.612 19.000 0.012 0.000 0.818 72 A HN 0.130 nan 8.150 nan 0.000 0.443 73 M N -0.101 119.542 119.600 0.072 0.000 2.144 73 M HA -0.222 4.258 4.480 -0.000 0.000 0.260 73 M C 2.460 178.814 176.300 0.090 0.000 1.067 73 M CA 1.625 56.965 55.300 0.066 0.000 1.095 73 M CB -1.613 31.011 32.600 0.039 0.000 1.365 73 M HN 0.502 nan 8.290 nan 0.000 0.406 74 A N 0.232 123.123 122.820 0.117 0.000 1.852 74 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 74 A C 1.765 179.413 177.584 0.106 0.000 1.215 74 A CA 1.748 53.844 52.037 0.098 0.000 0.641 74 A CB -1.518 17.553 19.000 0.118 0.000 0.838 74 A HN 0.496 nan 8.150 nan 0.000 0.450 75 Y N 0.086 120.389 120.300 0.004 0.000 2.736 75 Y HA 0.166 4.716 4.550 -0.000 0.000 0.298 75 Y C 1.909 177.814 175.900 0.009 0.000 1.156 75 Y CA 0.670 58.776 58.100 0.009 0.000 1.384 75 Y CB -0.938 37.531 38.460 0.016 0.000 0.976 75 Y HN 0.619 nan 8.280 nan 0.000 0.556 76 G N -1.242 107.640 108.800 0.135 0.000 2.136 76 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 76 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 76 G C 0.312 175.257 174.900 0.075 0.000 0.989 76 G CA -0.144 45.004 45.100 0.080 0.000 0.682 76 G HN 0.082 nan 8.290 nan 0.000 0.522 77 M N -0.450 119.202 119.600 0.086 0.000 2.250 77 M HA 0.249 4.729 4.480 -0.000 0.000 0.325 77 M C 1.401 177.724 176.300 0.039 0.000 1.084 77 M CA 1.099 56.433 55.300 0.057 0.000 1.161 77 M CB 0.714 33.343 32.600 0.047 0.000 1.481 77 M HN 0.473 nan 8.290 nan 0.000 0.449 78 Q N 0.021 119.838 119.800 0.028 0.000 2.106 78 Q HA 0.097 4.437 4.340 -0.000 0.000 0.230 78 Q C -0.439 175.569 176.000 0.014 0.000 0.720 78 Q CA 0.018 55.833 55.803 0.020 0.000 0.899 78 Q CB 0.916 29.665 28.738 0.019 0.000 1.232 78 Q HN 0.811 nan 8.270 nan 0.000 0.461 79 S N 0.763 116.471 115.700 0.012 0.000 2.774 79 S HA 0.614 5.084 4.470 -0.000 0.000 0.297 79 S C -0.329 174.271 174.600 0.001 0.000 1.143 79 S CA -0.690 57.514 58.200 0.006 0.000 1.090 79 S CB 1.346 64.549 63.200 0.004 0.000 1.019 79 S HN 0.143 nan 8.310 nan 0.000 0.482 80 V N -0.317 119.594 119.914 -0.004 0.000 2.850 80 V HA 0.765 4.885 4.120 -0.000 0.000 0.315 80 V C -1.016 175.060 176.094 -0.030 0.000 1.064 80 V CA -0.833 61.459 62.300 -0.014 0.000 0.979 80 V CB 1.464 33.281 31.823 -0.011 0.000 1.039 80 V HN 0.725 nan 8.190 nan 0.000 0.452 81 D N 1.858 122.226 120.400 -0.053 0.000 2.483 81 D HA 0.437 5.077 4.640 -0.000 0.000 0.281 81 D C -0.132 176.098 176.300 -0.116 0.000 1.174 81 D CA -0.241 53.715 54.000 -0.073 0.000 0.938 81 D CB 1.063 41.817 40.800 -0.077 0.000 1.002 81 D HN 0.606 nan 8.370 nan 0.000 0.501 82 V N 1.616 121.478 119.914 -0.087 0.000 2.681 82 V HA -0.020 4.100 4.120 -0.000 0.000 0.306 82 V C 0.636 176.651 176.094 -0.132 0.000 1.077 82 V CA 0.283 62.525 62.300 -0.095 0.000 1.224 82 V CB -0.231 31.564 31.823 -0.048 0.000 0.879 82 V HN 0.344 nan 8.190 nan 0.000 0.494 83 I N 4.935 125.394 120.570 -0.185 0.000 2.466 83 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 83 I C -0.372 175.699 176.117 -0.076 0.000 1.026 83 I CA -0.750 60.440 61.300 -0.184 0.000 1.078 83 I CB 1.954 39.723 38.000 -0.384 0.000 1.249 83 I HN 0.367 nan 8.210 nan 0.000 0.429 84 V N 5.140 125.034 119.914 -0.034 0.000 2.612 84 V HA 0.639 4.759 4.120 -0.000 0.000 0.301 84 V C -0.031 176.070 176.094 0.011 0.000 1.046 84 V CA -0.775 61.525 62.300 -0.000 0.000 0.946 84 V CB 1.655 33.473 31.823 -0.008 0.000 1.003 84 V HN 0.706 nan 8.190 nan 0.000 0.459 85 R N 1.253 121.756 120.500 0.006 0.000 2.584 85 R HA 0.652 4.992 4.340 -0.000 0.000 0.276 85 R C -0.021 176.208 176.300 -0.119 0.000 1.046 85 R CA 0.009 56.093 56.100 -0.026 0.000 0.906 85 R CB 2.133 32.448 30.300 0.025 0.000 1.215 85 R HN 1.405 nan 8.270 nan 0.000 0.449 86 G N 0.380 109.113 108.800 -0.112 0.000 2.707 86 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.686 86 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.686 86 G C 0.141 175.010 174.900 -0.051 0.000 1.315 86 G CA -0.146 44.878 45.100 -0.126 0.000 0.832 86 G HN 0.626 nan 8.290 nan 0.000 0.573 87 T N -1.493 113.059 114.554 -0.004 0.000 3.111 87 T HA 0.594 4.944 4.350 -0.000 0.000 0.284 87 T C 1.493 176.183 174.700 -0.017 0.000 0.983 87 T CA 1.142 63.248 62.100 0.010 0.000 0.900 87 T CB 0.522 69.420 68.868 0.050 0.000 1.132 87 T HN 2.101 nan 8.240 nan 0.000 0.531 88 G N 1.602 110.400 108.800 -0.004 0.000 2.902 88 G HA2 0.390 4.350 3.960 -0.000 0.000 0.240 88 G HA3 0.390 4.350 3.960 -0.000 0.000 0.240 88 G C 0.392 175.202 174.900 -0.151 0.000 1.244 88 G CA -0.238 44.818 45.100 -0.074 0.000 0.862 88 G HN 0.807 nan 8.290 nan 0.000 0.603 89 A N -0.620 122.069 122.820 -0.219 0.000 2.407 89 A HA 0.609 4.929 4.320 -0.000 0.000 0.248 89 A C 1.427 178.970 177.584 -0.069 0.000 1.082 89 A CA 0.918 52.859 52.037 -0.160 0.000 0.785 89 A CB -0.132 18.764 19.000 -0.173 0.000 1.020 89 A HN 2.695 nan 8.150 nan 0.000 0.489 90 G N 0.835 109.608 108.800 -0.045 0.000 2.324 90 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.292 90 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.292 90 G C 0.623 175.521 174.900 -0.003 0.000 1.079 90 G CA 0.633 45.726 45.100 -0.011 0.000 1.026 90 G HN 0.999 nan 8.290 nan 0.000 0.506 91 R N -0.409 120.084 120.500 -0.012 0.000 2.086 91 R HA 0.156 4.496 4.340 -0.000 0.000 0.194 91 R C 1.827 178.127 176.300 -0.001 0.000 1.312 91 R CA 0.717 56.814 56.100 -0.005 0.000 1.145 91 R CB -0.160 30.130 30.300 -0.017 0.000 1.050 91 R HN 0.193 nan 8.270 nan 0.000 0.479 92 E N 1.151 121.347 120.200 -0.006 0.000 2.510 92 E HA -0.143 4.207 4.350 -0.000 0.000 0.202 92 E C 1.397 177.999 176.600 0.003 0.000 1.072 92 E CA 0.675 57.074 56.400 -0.003 0.000 0.883 92 E CB 0.153 29.849 29.700 -0.006 0.000 0.818 92 E HN 0.229 nan 8.360 nan 0.000 0.548 93 Q N -0.999 118.804 119.800 0.006 0.000 2.274 93 Q HA 0.193 4.533 4.340 -0.000 0.000 0.198 93 Q C 1.928 177.939 176.000 0.017 0.000 0.955 93 Q CA 1.204 57.016 55.803 0.015 0.000 0.859 93 Q CB -0.267 28.483 28.738 0.019 0.000 0.956 93 Q HN 0.276 nan 8.270 nan 0.000 0.516 94 A N 1.348 124.178 122.820 0.017 0.000 1.908 94 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 94 A C 2.193 179.787 177.584 0.016 0.000 1.181 94 A CA 1.414 53.462 52.037 0.019 0.000 0.627 94 A CB -0.832 18.186 19.000 0.029 0.000 0.818 94 A HN 0.420 nan 8.150 nan 0.000 0.445 95 I N -0.817 119.760 120.570 0.012 0.000 2.151 95 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 95 I C 2.665 178.786 176.117 0.007 0.000 1.080 95 I CA 1.792 63.097 61.300 0.007 0.000 1.339 95 I CB -0.439 37.562 38.000 0.001 0.000 1.039 95 I HN 0.316 nan 8.210 nan 0.000 0.409 96 R N 0.603 121.109 120.500 0.009 0.000 2.193 96 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 96 R C 2.306 178.614 176.300 0.013 0.000 1.110 96 R CA 1.108 57.215 56.100 0.011 0.000 0.988 96 R CB -0.316 29.992 30.300 0.014 0.000 0.871 96 R HN 0.425 nan 8.270 nan 0.000 0.458 97 A N 1.283 124.111 122.820 0.014 0.000 1.831 97 A HA -0.068 4.252 4.320 -0.000 0.000 0.213 97 A C 2.061 179.650 177.584 0.010 0.000 1.223 97 A CA 0.709 52.754 52.037 0.013 0.000 0.604 97 A CB -0.671 18.334 19.000 0.008 0.000 0.878 97 A HN 0.147 nan 8.150 nan 0.000 0.450 98 L N -0.288 120.941 121.223 0.009 0.000 2.123 98 L HA -0.379 3.961 4.340 -0.000 0.000 0.217 98 L C 2.923 179.797 176.870 0.006 0.000 1.081 98 L CA 2.072 56.916 54.840 0.008 0.000 0.772 98 L CB -0.859 41.205 42.059 0.008 0.000 0.890 98 L HN 0.565 nan 8.230 nan 0.000 0.437 99 Q N -0.333 119.470 119.800 0.006 0.000 2.020 99 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 99 Q C 1.774 177.778 176.000 0.007 0.000 0.982 99 Q CA 1.611 57.417 55.803 0.005 0.000 0.838 99 Q CB -0.235 28.506 28.738 0.004 0.000 0.899 99 Q HN 0.558 nan 8.270 nan 0.000 0.423 100 A N 0.890 123.715 122.820 0.009 0.000 2.503 100 A HA 0.091 4.411 4.320 -0.000 0.000 0.263 100 A C 1.337 178.928 177.584 0.011 0.000 1.360 100 A CA 0.296 52.340 52.037 0.011 0.000 0.969 100 A CB -0.235 18.773 19.000 0.014 0.000 1.000 100 A HN 0.327 nan 8.150 nan 0.000 0.530 101 S N -2.894 112.811 115.700 0.009 0.000 2.523 101 S HA 0.438 4.908 4.470 -0.000 0.000 0.217 101 S C 1.392 175.998 174.600 0.009 0.000 0.996 101 S CA 0.955 59.160 58.200 0.009 0.000 0.921 101 S CB 0.182 63.387 63.200 0.008 0.000 0.829 101 S HN 1.703 nan 8.310 nan 0.000 0.495 102 G N 1.508 110.313 108.800 0.009 0.000 2.308 102 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.221 102 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.221 102 G C -0.003 174.902 174.900 0.009 0.000 1.032 102 G CA -0.122 44.983 45.100 0.009 0.000 0.623 102 G HN 0.497 nan 8.290 nan 0.000 0.506 103 L N 2.230 123.458 121.223 0.010 0.000 2.584 103 L HA 0.141 4.481 4.340 -0.000 0.000 0.272 103 L C 1.151 178.024 176.870 0.006 0.000 1.195 103 L CA 0.037 54.883 54.840 0.009 0.000 0.920 103 L CB 0.749 42.814 42.059 0.010 0.000 1.173 103 L HN 0.363 nan 8.230 nan 0.000 0.489 104 Q N 3.583 123.387 119.800 0.006 0.000 2.286 104 Q HA 0.080 4.420 4.340 -0.000 0.000 0.265 104 Q C -0.727 175.272 176.000 -0.001 0.000 1.080 104 Q CA -0.279 55.525 55.803 0.003 0.000 0.906 104 Q CB 1.025 29.765 28.738 0.003 0.000 1.227 104 Q HN 0.436 nan 8.270 nan 0.000 0.409 105 V N 7.555 127.467 119.914 -0.003 0.000 2.287 105 V HA -0.024 4.096 4.120 -0.000 0.000 0.246 105 V C 1.474 177.561 176.094 -0.011 0.000 1.165 105 V CA -0.023 62.272 62.300 -0.008 0.000 1.088 105 V CB 0.248 32.066 31.823 -0.008 0.000 1.242 105 V HN 0.724 nan 8.190 nan 0.000 0.497 106 K N 2.408 122.799 120.400 -0.013 0.000 2.144 106 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 106 K C 0.970 177.560 176.600 -0.018 0.000 1.047 106 K CA 1.790 58.068 56.287 -0.014 0.000 0.927 106 K CB 0.009 32.499 32.500 -0.017 0.000 0.716 106 K HN 0.855 nan 8.250 nan 0.000 0.454 107 S N -1.747 113.938 115.700 -0.025 0.000 2.654 107 S HA 0.520 4.990 4.470 -0.000 0.000 0.267 107 S C -1.119 173.460 174.600 -0.034 0.000 1.151 107 S CA -1.142 57.042 58.200 -0.026 0.000 0.873 107 S CB 1.052 64.236 63.200 -0.028 0.000 1.181 107 S HN 0.019 nan 8.310 nan 0.000 0.489 108 I N 0.370 120.920 120.570 -0.033 0.000 2.802 108 I HA 0.798 4.968 4.170 -0.000 0.000 0.298 108 I C -1.318 174.777 176.117 -0.037 0.000 1.176 108 I CA -1.066 60.212 61.300 -0.037 0.000 1.025 108 I CB 2.181 40.166 38.000 -0.025 0.000 1.243 108 I HN 0.583 nan 8.210 nan 0.000 0.424 109 V N 2.893 122.780 119.914 -0.045 0.000 3.012 109 V HA 0.335 4.455 4.120 -0.000 0.000 0.307 109 V C -1.377 174.698 176.094 -0.032 0.000 1.166 109 V CA -0.586 61.691 62.300 -0.038 0.000 0.974 109 V CB 2.837 34.630 31.823 -0.050 0.000 1.040 109 V HN 0.764 nan 8.190 nan 0.000 0.428 110 D N 2.121 122.510 120.400 -0.019 0.000 2.349 110 D HA 0.331 4.971 4.640 -0.000 0.000 0.232 110 D C -0.696 175.602 176.300 -0.005 0.000 1.071 110 D CA -0.014 53.980 54.000 -0.011 0.000 0.832 110 D CB 1.997 42.793 40.800 -0.006 0.000 1.086 110 D HN 0.712 nan 8.370 nan 0.000 0.504 111 D N 2.295 122.695 120.400 0.001 0.000 2.571 111 D HA 0.076 4.716 4.640 -0.000 0.000 0.239 111 D C -0.483 175.827 176.300 0.017 0.000 1.267 111 D CA -0.182 53.826 54.000 0.015 0.000 0.823 111 D CB 0.452 41.270 40.800 0.029 0.000 1.056 111 D HN 0.167 nan 8.370 nan 0.000 0.494 112 T N 3.706 118.262 114.554 0.003 0.000 2.778 112 T HA 0.070 4.420 4.350 -0.000 0.000 0.282 112 T C -2.072 172.623 174.700 -0.008 0.000 0.983 112 T CA -0.605 61.489 62.100 -0.011 0.000 1.193 112 T CB 0.682 69.539 68.868 -0.018 0.000 0.938 112 T HN 0.242 nan 8.240 nan 0.000 0.523 113 P HA 0.369 nan 4.420 nan 0.000 0.272 113 P C -0.827 176.453 177.300 -0.032 0.000 1.230 113 P CA -0.441 62.645 63.100 -0.025 0.000 0.788 113 P CB 0.919 32.600 31.700 -0.032 0.000 0.949 114 V N 2.443 122.332 119.914 -0.040 0.000 2.739 114 V HA 0.332 4.452 4.120 -0.000 0.000 0.293 114 V C -2.639 173.419 176.094 -0.059 0.000 1.199 114 V CA -1.529 60.757 62.300 -0.024 0.000 0.931 114 V CB 1.745 33.585 31.823 0.027 0.000 1.052 114 V HN 0.589 nan 8.190 nan 0.000 0.441 115 P HA 0.406 nan 4.420 nan 0.000 0.272 115 P C -0.837 176.502 177.300 0.065 0.000 1.240 115 P CA -0.027 63.007 63.100 -0.111 0.000 0.791 115 P CB 0.549 32.210 31.700 -0.065 0.000 0.978 116 H N 1.115 120.178 119.070 -0.012 0.000 2.498 116 H HA 0.224 4.780 4.556 -0.000 0.000 0.239 116 H C -0.099 175.224 175.328 -0.008 0.000 1.586 116 H CA -0.664 55.379 56.048 -0.008 0.000 1.164 116 H CB -1.250 28.508 29.762 -0.007 0.000 1.597 116 H HN 0.392 nan 8.280 nan 0.000 0.516 117 N N 0.620 119.378 118.700 0.096 0.000 2.469 117 N HA -0.118 4.622 4.740 -0.000 0.000 0.283 117 N C 0.857 176.382 175.510 0.026 0.000 1.326 117 N CA 0.882 53.960 53.050 0.046 0.000 0.646 117 N CB -0.685 37.828 38.487 0.043 0.000 0.894 117 N HN 0.708 nan 8.380 nan 0.000 0.533 118 G N -0.086 108.716 108.800 0.002 0.000 2.601 118 G HA2 0.274 4.234 3.960 -0.000 0.000 0.214 118 G HA3 0.274 4.234 3.960 -0.000 0.000 0.214 118 G C 0.186 175.079 174.900 -0.011 0.000 2.067 118 G CA 0.353 45.446 45.100 -0.012 0.000 0.774 118 G HN 0.565 nan 8.290 nan 0.000 0.729 119 C N 1.052 120.341 119.300 -0.019 0.000 2.388 119 C HA 0.618 5.078 4.460 -0.000 0.000 0.362 119 C C 0.862 175.846 174.990 -0.009 0.000 1.266 119 C CA -0.930 58.079 59.018 -0.015 0.000 2.028 119 C CB 0.469 28.197 27.740 -0.021 0.000 2.440 119 C HN 0.644 nan 8.230 nan 0.000 0.547 120 R N 4.594 125.094 120.500 0.000 0.000 2.473 120 R HA 0.107 4.447 4.340 -0.000 0.000 0.315 120 R C -1.699 174.610 176.300 0.014 0.000 0.972 120 R CA -0.323 55.783 56.100 0.009 0.000 1.047 120 R CB 0.154 30.462 30.300 0.013 0.000 0.932 120 R HN 0.603 nan 8.270 nan 0.000 0.411 121 P HA 0.013 nan 4.420 nan 0.000 0.272 121 P C -1.169 176.183 177.300 0.087 0.000 1.254 121 P CA -0.196 62.928 63.100 0.040 0.000 0.795 121 P CB 0.496 32.230 31.700 0.056 0.000 1.022 122 K N 0.142 120.634 120.400 0.153 0.000 2.154 122 K HA 0.196 4.516 4.320 -0.000 0.000 0.264 122 K C 1.260 177.941 176.600 0.135 0.000 1.008 122 K CA -0.870 55.499 56.287 0.138 0.000 0.937 122 K CB 1.071 33.665 32.500 0.156 0.000 1.002 122 K HN 0.260 nan 8.250 nan 0.000 0.469 123 K N 1.891 122.323 120.400 0.053 0.000 2.090 123 K HA -0.368 3.952 4.320 -0.000 0.000 0.218 123 K C 1.903 178.474 176.600 -0.049 0.000 1.055 123 K CA 2.495 58.785 56.287 0.006 0.000 0.941 123 K CB -0.135 32.356 32.500 -0.015 0.000 0.722 123 K HN 0.737 nan 8.250 nan 0.000 0.458 124 K N -0.470 119.855 120.400 -0.126 0.000 2.097 124 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 124 K C 0.896 177.167 176.600 -0.547 0.000 1.052 124 K CA 2.281 58.313 56.287 -0.424 0.000 0.932 124 K CB -0.178 31.927 32.500 -0.659 0.000 0.716 124 K HN 0.250 nan 8.250 nan 0.000 0.455 125 F N 0.318 120.239 119.950 -0.047 0.000 2.791 125 F HA 0.348 4.875 4.527 -0.000 0.000 0.308 125 F C 1.162 176.942 175.800 -0.033 0.000 1.138 125 F CA -0.758 57.212 58.000 -0.051 0.000 1.294 125 F CB 0.147 39.109 39.000 -0.063 0.000 0.975 125 F HN -0.148 nan 8.300 nan 0.000 0.512 126 R N 0.872 121.439 120.500 0.112 0.000 2.847 126 R HA 0.161 4.501 4.340 -0.000 0.000 0.157 126 R C 0.113 176.443 176.300 0.049 0.000 0.803 126 R CA -0.174 55.969 56.100 0.072 0.000 1.442 126 R CB 0.047 30.371 30.300 0.040 0.000 0.748 126 R HN -0.093 nan 8.270 nan 0.000 0.554 127 K N -0.900 119.518 120.400 0.030 0.000 6.568 127 K HA -0.138 4.182 4.320 -0.000 0.000 0.743 127 K C -1.304 175.311 176.600 0.024 0.000 1.943 127 K CA 0.733 57.033 56.287 0.021 0.000 1.677 127 K CB -1.119 31.390 32.500 0.016 0.000 1.940 127 K HN 0.766 nan 8.250 nan 0.000 0.318 128 A N 3.388 126.220 122.820 0.019 0.000 2.437 128 A HA 0.516 4.836 4.320 -0.000 0.000 0.303 128 A C 0.692 178.285 177.584 0.015 0.000 1.324 128 A CA 1.134 53.182 52.037 0.018 0.000 0.983 128 A CB -0.139 18.870 19.000 0.015 0.000 1.142 128 A HN 1.874 nan 8.150 nan 0.000 0.541 129 S N 0.000 115.710 115.700 0.017 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.209 58.200 0.014 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