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 2vqe_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 0.000 176.410 176.600 -0.317 0.000 0.988 11 K CA 0.000 55.883 56.287 -0.673 0.000 0.838 11 K CB 0.000 32.299 32.500 -0.336 0.000 1.064 12 R N 0.048 120.451 120.500 -0.162 0.000 1.905 12 R HA 0.010 4.350 4.340 -0.000 0.000 0.071 12 R C -0.982 175.333 176.300 0.027 0.000 0.819 12 R CA 0.238 56.331 56.100 -0.012 0.000 2.878 12 R CB 0.208 30.557 30.300 0.081 0.000 1.157 12 R HN 0.723 nan 8.270 nan 0.000 0.526 13 Q N 0.623 120.455 119.800 0.053 0.000 2.334 13 Q HA -0.084 4.256 4.340 -0.000 0.000 0.295 13 Q C 0.069 176.121 176.000 0.087 0.000 1.179 13 Q CA 0.904 56.746 55.803 0.066 0.000 0.704 13 Q CB -1.475 27.280 28.738 0.027 0.000 0.828 13 Q HN 0.244 nan 8.270 nan 0.000 0.317 14 V N 0.378 120.360 119.914 0.113 0.000 2.743 14 V HA 0.213 4.333 4.120 -0.000 0.000 0.237 14 V C 1.626 177.756 176.094 0.059 0.000 1.113 14 V CA 2.208 64.560 62.300 0.086 0.000 1.141 14 V CB -0.132 31.747 31.823 0.093 0.000 0.873 14 V HN 1.158 nan 8.190 nan 0.000 0.486 15 A N 0.605 123.461 122.820 0.060 0.000 3.275 15 A HA -0.240 4.080 4.320 -0.000 0.000 0.241 15 A C 0.909 178.512 177.584 0.032 0.000 0.607 15 A CA 1.560 53.622 52.037 0.041 0.000 1.181 15 A CB -1.963 17.057 19.000 0.033 0.000 1.304 15 A HN 1.582 nan 8.150 nan 0.000 0.682 16 S N -1.669 114.050 115.700 0.031 0.000 2.614 16 S HA 0.792 5.262 4.470 -0.000 0.000 0.275 16 S C -0.082 174.532 174.600 0.024 0.000 1.161 16 S CA 0.675 58.889 58.200 0.023 0.000 0.969 16 S CB 1.421 64.632 63.200 0.018 0.000 1.059 16 S HN 2.331 nan 8.310 nan 0.000 0.482 17 G N 1.952 110.764 108.800 0.021 0.000 2.793 17 G HA2 0.697 4.657 3.960 -0.000 0.000 0.248 17 G HA3 0.697 4.657 3.960 -0.000 0.000 0.248 17 G C -1.679 173.236 174.900 0.025 0.000 1.198 17 G CA -0.956 44.160 45.100 0.028 0.000 0.865 17 G HN 0.751 nan 8.290 nan 0.000 0.534 18 R N -0.707 119.826 120.500 0.054 0.000 2.670 18 R HA 0.719 5.059 4.340 -0.000 0.000 0.289 18 R C -0.740 175.611 176.300 0.084 0.000 0.965 18 R CA -0.281 55.846 56.100 0.046 0.000 0.899 18 R CB 2.178 32.555 30.300 0.127 0.000 1.173 18 R HN 0.747 nan 8.270 nan 0.000 0.456 19 A N 2.996 125.813 122.820 -0.005 0.000 2.323 19 A HA 0.446 4.766 4.320 -0.000 0.000 0.305 19 A C -1.508 176.075 177.584 -0.002 0.000 1.275 19 A CA -0.487 51.579 52.037 0.049 0.000 0.804 19 A CB 0.350 19.356 19.000 0.011 0.000 1.152 19 A HN 0.626 nan 8.150 nan 0.000 0.487 20 Y N 2.128 122.435 120.300 0.011 0.000 2.327 20 Y HA 0.504 5.054 4.550 -0.000 0.000 0.336 20 Y C 0.351 176.272 175.900 0.036 0.000 1.035 20 Y CA -0.454 57.657 58.100 0.018 0.000 1.165 20 Y CB 1.102 39.568 38.460 0.010 0.000 1.181 20 Y HN 0.495 nan 8.280 nan 0.000 0.494 21 I N 3.626 124.280 120.570 0.140 0.000 2.354 21 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 21 I C -0.645 175.560 176.117 0.146 0.000 0.989 21 I CA -0.731 60.636 61.300 0.112 0.000 1.188 21 I CB 1.253 39.276 38.000 0.038 0.000 1.342 21 I HN 0.621 nan 8.210 nan 0.000 0.457 22 H N 6.104 125.198 119.070 0.041 0.000 2.539 22 H HA 0.610 5.166 4.556 -0.000 0.000 0.247 22 H C -0.427 174.897 175.328 -0.006 0.000 1.363 22 H CA -0.444 55.615 56.048 0.019 0.000 1.371 22 H CB 0.632 30.404 29.762 0.016 0.000 1.438 22 H HN 0.705 nan 8.280 nan 0.000 0.523 23 A N 3.203 125.887 122.820 -0.227 0.000 2.401 23 A HA 0.597 4.917 4.320 -0.000 0.000 0.259 23 A C -0.376 176.994 177.584 -0.356 0.000 1.103 23 A CA -0.114 51.778 52.037 -0.240 0.000 0.789 23 A CB 0.363 19.249 19.000 -0.190 0.000 1.035 23 A HN 0.656 nan 8.150 nan 0.000 0.491 24 S N -0.183 115.358 115.700 -0.266 0.000 2.618 24 S HA 0.443 4.913 4.470 -0.000 0.000 0.277 24 S C -0.496 174.003 174.600 -0.167 0.000 1.138 24 S CA -0.413 57.667 58.200 -0.200 0.000 0.844 24 S CB 0.750 63.895 63.200 -0.092 0.000 1.127 24 S HN 0.532 nan 8.310 nan 0.000 0.474 25 Y N 1.103 121.402 120.300 -0.002 0.000 2.619 25 Y HA 0.139 4.689 4.550 0.000 0.000 0.308 25 Y C 1.590 177.503 175.900 0.021 0.000 1.192 25 Y CA 0.397 58.506 58.100 0.016 0.000 1.319 25 Y CB -0.086 38.398 38.460 0.039 0.000 1.030 25 Y HN 0.476 nan 8.280 nan 0.000 0.517 26 N N -0.924 117.844 118.700 0.113 0.000 2.168 26 N HA 0.040 4.780 4.740 -0.000 0.000 0.216 26 N C -0.465 175.080 175.510 0.059 0.000 1.259 26 N CA 0.290 53.396 53.050 0.093 0.000 0.902 26 N CB 0.660 39.212 38.487 0.108 0.000 1.079 26 N HN 0.176 nan 8.380 nan 0.000 0.507 27 N N -0.805 117.917 118.700 0.035 0.000 3.533 27 N HA 0.149 4.889 4.740 -0.000 0.000 0.229 27 N C -1.924 173.600 175.510 0.023 0.000 1.418 27 N CA 0.025 53.101 53.050 0.043 0.000 0.880 27 N CB 1.066 39.605 38.487 0.088 0.000 1.415 27 N HN -0.233 nan 8.380 nan 0.000 0.491 28 T N 1.574 116.154 114.554 0.044 0.000 2.921 28 T HA 0.636 4.986 4.350 -0.000 0.000 0.297 28 T C -0.372 174.393 174.700 0.108 0.000 1.013 28 T CA -0.595 61.531 62.100 0.044 0.000 0.990 28 T CB 0.740 69.610 68.868 0.003 0.000 1.023 28 T HN 0.453 nan 8.240 nan 0.000 0.447 29 I N 0.038 120.703 120.570 0.160 0.000 2.512 29 I HA 0.780 4.950 4.170 -0.000 0.000 0.287 29 I C -1.206 175.017 176.117 0.177 0.000 1.069 29 I CA -1.229 60.181 61.300 0.183 0.000 1.056 29 I CB 1.573 39.682 38.000 0.182 0.000 1.229 29 I HN 0.262 nan 8.210 nan 0.000 0.429 30 V N 4.660 124.679 119.914 0.174 0.000 2.481 30 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 30 V C 0.375 176.588 176.094 0.198 0.000 1.042 30 V CA -0.119 62.276 62.300 0.158 0.000 0.928 30 V CB 1.517 33.405 31.823 0.108 0.000 0.986 30 V HN 0.865 nan 8.190 nan 0.000 0.462 31 T N 5.802 120.463 114.554 0.179 0.000 2.841 31 T HA 0.618 4.968 4.350 -0.000 0.000 0.285 31 T C -0.443 174.354 174.700 0.162 0.000 0.991 31 T CA -0.192 62.003 62.100 0.159 0.000 0.966 31 T CB 1.015 69.901 68.868 0.031 0.000 0.962 31 T HN 0.395 nan 8.240 nan 0.000 0.438 32 I N 3.756 124.392 120.570 0.110 0.000 2.404 32 I HA 0.504 4.674 4.170 -0.000 0.000 0.293 32 I C 0.707 176.845 176.117 0.036 0.000 0.992 32 I CA -0.635 60.713 61.300 0.079 0.000 1.149 32 I CB 1.894 39.906 38.000 0.020 0.000 1.315 32 I HN 0.691 nan 8.210 nan 0.000 0.446 33 T N 0.623 115.222 114.554 0.075 0.000 2.888 33 T HA 0.480 4.830 4.350 -0.000 0.000 0.288 33 T C -0.623 174.100 174.700 0.038 0.000 1.063 33 T CA -0.976 61.147 62.100 0.037 0.000 1.010 33 T CB 1.954 70.855 68.868 0.055 0.000 1.214 33 T HN 0.519 nan 8.240 nan 0.000 0.533 34 D N -0.164 120.252 120.400 0.026 0.000 2.414 34 D HA 0.302 4.942 4.640 -0.000 0.000 0.251 34 D C -1.966 174.362 176.300 0.047 0.000 1.252 34 D CA -2.257 51.763 54.000 0.033 0.000 0.999 34 D CB -0.599 40.220 40.800 0.032 0.000 1.093 34 D HN 0.229 nan 8.370 nan 0.000 0.515 35 P HA -0.045 nan 4.420 nan 0.000 0.226 35 P C -0.157 177.169 177.300 0.043 0.000 1.146 35 P CA 1.015 64.139 63.100 0.039 0.000 0.773 35 P CB 0.144 31.861 31.700 0.029 0.000 0.772 36 D N -2.295 118.128 120.400 0.039 0.000 2.363 36 D HA 0.218 4.858 4.640 -0.000 0.000 0.214 36 D C 1.440 177.761 176.300 0.035 0.000 1.093 36 D CA 0.403 54.422 54.000 0.033 0.000 0.837 36 D CB -0.302 40.510 40.800 0.021 0.000 0.948 36 D HN 0.024 nan 8.370 nan 0.000 0.507 37 G N 1.048 109.882 108.800 0.056 0.000 2.136 37 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 37 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 37 G C -0.034 174.844 174.900 -0.036 0.000 0.989 37 G CA -0.439 44.687 45.100 0.043 0.000 0.682 37 G HN 0.367 nan 8.290 nan 0.000 0.522 38 N N 2.502 121.192 118.700 -0.017 0.000 2.419 38 N HA 0.462 5.202 4.740 -0.000 0.000 0.264 38 N C -2.229 173.258 175.510 -0.039 0.000 1.031 38 N CA -1.368 51.661 53.050 -0.034 0.000 0.951 38 N CB 1.559 40.040 38.487 -0.010 0.000 1.101 38 N HN 0.133 nan 8.380 nan 0.000 0.488 39 P HA -0.048 nan 4.420 nan 0.000 0.265 39 P C 0.029 177.296 177.300 -0.055 0.000 1.193 39 P CA 0.356 63.425 63.100 -0.053 0.000 0.765 39 P CB 1.309 32.971 31.700 -0.063 0.000 0.823 40 I N 1.364 121.862 120.570 -0.119 0.000 2.947 40 I HA 0.036 4.206 4.170 -0.000 0.000 0.263 40 I C 1.163 177.080 176.117 -0.334 0.000 1.130 40 I CA 1.107 62.201 61.300 -0.343 0.000 1.448 40 I CB 0.350 38.023 38.000 -0.544 0.000 1.222 40 I HN 0.472 nan 8.210 nan 0.000 0.453 41 T N -1.964 112.494 114.554 -0.159 0.000 2.762 41 T HA 0.421 4.771 4.350 -0.000 0.000 0.301 41 T C -1.699 173.095 174.700 0.155 0.000 1.299 41 T CA -0.758 61.315 62.100 -0.045 0.000 1.005 41 T CB 2.267 71.048 68.868 -0.146 0.000 1.377 41 T HN 0.333 nan 8.240 nan 0.000 0.504 42 W N -0.701 120.562 121.300 -0.060 0.000 2.989 42 W HA 0.773 5.433 4.660 0.000 0.000 0.344 42 W C -1.606 174.901 176.519 -0.021 0.000 1.233 42 W CA -0.846 56.476 57.345 -0.038 0.000 1.187 42 W CB 0.682 30.115 29.460 -0.044 0.000 1.443 42 W HN 1.039 nan 8.180 nan 0.000 0.573 43 S N 0.562 116.395 115.700 0.223 0.000 2.790 43 S HA 0.828 5.298 4.470 -0.000 0.000 0.292 43 S C -0.988 173.771 174.600 0.264 0.000 1.197 43 S CA 0.269 58.470 58.200 0.003 0.000 0.851 43 S CB 1.134 64.303 63.200 -0.051 0.000 1.217 43 S HN 1.551 nan 8.310 nan 0.000 0.526 44 S N -0.875 114.911 115.700 0.143 0.000 2.688 44 S HA 0.432 4.902 4.470 -0.000 0.000 0.269 44 S C 0.790 175.466 174.600 0.127 0.000 1.060 44 S CA -0.020 58.289 58.200 0.183 0.000 0.844 44 S CB 0.229 63.605 63.200 0.294 0.000 1.095 44 S HN 1.515 nan 8.310 nan 0.000 0.466 45 G N 0.081 108.959 108.800 0.129 0.000 2.498 45 G HA2 0.233 4.193 3.960 -0.000 0.000 0.219 45 G HA3 0.233 4.193 3.960 -0.000 0.000 0.219 45 G C 1.104 176.116 174.900 0.186 0.000 1.119 45 G CA 0.940 46.134 45.100 0.157 0.000 0.766 45 G HN 1.359 nan 8.290 nan 0.000 0.552 46 G N 0.027 108.919 108.800 0.154 0.000 2.459 46 G HA2 0.012 3.972 3.960 -0.000 0.000 0.213 46 G HA3 0.012 3.972 3.960 -0.000 0.000 0.213 46 G C 1.664 176.615 174.900 0.085 0.000 1.155 46 G CA 0.830 46.011 45.100 0.135 0.000 0.811 46 G HN 0.259 nan 8.290 nan 0.000 0.534 47 V N 1.887 121.835 119.914 0.056 0.000 2.295 47 V HA -0.064 4.056 4.120 -0.000 0.000 0.246 47 V C 1.691 177.754 176.094 -0.051 0.000 1.049 47 V CA 0.677 62.941 62.300 -0.060 0.000 1.024 47 V CB -0.394 31.302 31.823 -0.212 0.000 0.648 47 V HN 0.168 nan 8.190 nan 0.000 0.447 48 I N 0.541 121.101 120.570 -0.016 0.000 3.327 48 I HA 0.089 4.259 4.170 -0.000 0.000 0.280 48 I C 2.025 178.116 176.117 -0.044 0.000 1.207 48 I CA 0.832 62.113 61.300 -0.031 0.000 1.280 48 I CB -0.427 37.583 38.000 0.017 0.000 1.417 48 I HN 0.231 nan 8.210 nan 0.000 0.639 49 G N 2.229 110.945 108.800 -0.141 0.000 2.586 49 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 49 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 49 G C 0.516 175.324 174.900 -0.153 0.000 1.128 49 G CA 0.133 45.132 45.100 -0.168 0.000 0.774 49 G HN 0.507 nan 8.290 nan 0.000 0.543 50 Y N -0.547 119.773 120.300 0.034 0.000 2.578 50 Y HA 0.253 4.803 4.550 -0.000 0.000 0.339 50 Y C 1.471 177.397 175.900 0.043 0.000 1.231 50 Y CA -0.056 58.071 58.100 0.045 0.000 1.461 50 Y CB 0.921 39.414 38.460 0.054 0.000 1.323 50 Y HN -0.081 nan 8.280 nan 0.000 0.590 51 K N 1.284 121.833 120.400 0.248 0.000 3.233 51 K HA 0.308 4.628 4.320 -0.000 0.000 0.241 51 K C 1.392 178.066 176.600 0.124 0.000 1.172 51 K CA 0.630 57.005 56.287 0.147 0.000 1.272 51 K CB -0.730 31.834 32.500 0.106 0.000 1.914 51 K HN 0.741 nan 8.250 nan 0.000 0.454 52 G N 0.075 108.939 108.800 0.106 0.000 2.937 52 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.160 52 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.160 52 G C 1.085 176.025 174.900 0.068 0.000 1.863 52 G CA 1.000 46.148 45.100 0.079 0.000 0.941 52 G HN 0.432 nan 8.290 nan 0.000 0.419 53 S N -0.079 115.652 115.700 0.052 0.000 2.469 53 S HA -0.072 4.398 4.470 -0.000 0.000 0.238 53 S C 2.031 176.632 174.600 0.002 0.000 0.998 53 S CA 1.082 59.303 58.200 0.034 0.000 0.957 53 S CB -0.218 63.001 63.200 0.031 0.000 0.764 53 S HN 0.467 nan 8.310 nan 0.000 0.514 54 R N 1.298 121.789 120.500 -0.014 0.000 2.280 54 R HA 0.159 4.499 4.340 -0.000 0.000 0.207 54 R C 1.979 178.130 176.300 -0.249 0.000 1.043 54 R CA 0.718 56.722 56.100 -0.161 0.000 1.006 54 R CB -0.172 30.004 30.300 -0.207 0.000 0.885 54 R HN 0.486 nan 8.270 nan 0.000 0.467 55 K N -0.105 120.256 120.400 -0.065 0.000 2.283 55 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 55 K C 1.925 178.501 176.600 -0.040 0.000 1.048 55 K CA 1.189 57.464 56.287 -0.020 0.000 0.948 55 K CB 0.051 32.592 32.500 0.069 0.000 0.742 55 K HN 0.259 nan 8.250 nan 0.000 0.458 56 G N 0.971 109.749 108.800 -0.036 0.000 2.623 56 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.214 56 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.214 56 G C 0.477 175.345 174.900 -0.053 0.000 1.138 56 G CA -0.040 45.044 45.100 -0.027 0.000 0.794 56 G HN 0.138 nan 8.290 nan 0.000 0.535 57 T N 2.772 117.274 114.554 -0.088 0.000 2.939 57 T HA 0.109 4.459 4.350 -0.000 0.000 0.319 57 T C -0.777 173.894 174.700 -0.049 0.000 1.082 57 T CA -0.321 61.734 62.100 -0.076 0.000 1.133 57 T CB 1.741 70.527 68.868 -0.137 0.000 1.019 57 T HN 0.062 nan 8.240 nan 0.000 0.548 58 P HA -0.139 nan 4.420 nan 0.000 0.219 58 P C 1.200 178.517 177.300 0.029 0.000 1.150 58 P CA 1.008 64.109 63.100 0.002 0.000 0.814 58 P CB 0.005 31.715 31.700 0.018 0.000 0.787 59 Y N 2.136 122.402 120.300 -0.058 0.000 2.049 59 Y HA -0.190 4.360 4.550 -0.000 0.000 0.277 59 Y C 2.707 178.601 175.900 -0.011 0.000 1.143 59 Y CA 1.875 59.958 58.100 -0.028 0.000 1.115 59 Y CB -1.386 37.057 38.460 -0.028 0.000 0.975 59 Y HN -0.051 nan 8.280 nan 0.000 0.487 60 A N 0.686 123.401 122.820 -0.174 0.000 1.927 60 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 60 A C 2.468 179.979 177.584 -0.120 0.000 1.185 60 A CA 2.702 54.637 52.037 -0.170 0.000 0.639 60 A CB -1.694 17.161 19.000 -0.242 0.000 0.820 60 A HN 0.710 nan 8.150 nan 0.000 0.451 61 A N -1.022 121.741 122.820 -0.096 0.000 1.908 61 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 61 A C 2.202 179.738 177.584 -0.080 0.000 1.181 61 A CA 2.016 54.018 52.037 -0.059 0.000 0.627 61 A CB -0.644 18.328 19.000 -0.046 0.000 0.818 61 A HN 0.712 nan 8.150 nan 0.000 0.445 62 Q N -0.337 119.387 119.800 -0.128 0.000 2.030 62 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 62 Q C 2.048 177.956 176.000 -0.154 0.000 0.986 62 Q CA 1.834 57.559 55.803 -0.131 0.000 0.843 62 Q CB -0.287 28.361 28.738 -0.150 0.000 0.904 62 Q HN 0.676 nan 8.270 nan 0.000 0.420 63 L N 0.121 121.189 121.223 -0.259 0.000 2.012 63 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 63 L C 2.633 179.451 176.870 -0.086 0.000 1.073 63 L CA 1.205 55.933 54.840 -0.187 0.000 0.748 63 L CB -0.803 41.131 42.059 -0.208 0.000 0.891 63 L HN 0.371 nan 8.230 nan 0.000 0.431 64 A N -0.072 122.715 122.820 -0.054 0.000 1.933 64 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 64 A C 2.519 180.097 177.584 -0.011 0.000 1.175 64 A CA 1.811 53.840 52.037 -0.013 0.000 0.628 64 A CB -0.650 18.366 19.000 0.028 0.000 0.814 64 A HN 0.437 nan 8.150 nan 0.000 0.444 65 A N -0.327 122.482 122.820 -0.019 0.000 1.898 65 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 65 A C 2.172 179.747 177.584 -0.016 0.000 1.181 65 A CA 1.461 53.493 52.037 -0.008 0.000 0.620 65 A CB -0.563 18.428 19.000 -0.014 0.000 0.819 65 A HN 0.468 nan 8.150 nan 0.000 0.442 66 L N -0.675 120.529 121.223 -0.032 0.000 2.056 66 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 66 L C 2.425 179.277 176.870 -0.031 0.000 1.078 66 L CA 1.532 56.354 54.840 -0.029 0.000 0.749 66 L CB -0.588 41.449 42.059 -0.036 0.000 0.901 66 L HN 0.383 nan 8.230 nan 0.000 0.433 67 D N 0.297 120.672 120.400 -0.042 0.000 2.116 67 D HA -0.218 4.423 4.640 -0.000 0.000 0.193 67 D C 2.138 178.406 176.300 -0.052 0.000 0.998 67 D CA 1.630 55.598 54.000 -0.054 0.000 0.836 67 D CB 0.115 40.870 40.800 -0.074 0.000 0.951 67 D HN 0.258 nan 8.370 nan 0.000 0.449 68 A N 0.709 123.506 122.820 -0.038 0.000 1.865 68 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 68 A C 2.440 180.014 177.584 -0.018 0.000 1.191 68 A CA 2.878 54.900 52.037 -0.024 0.000 0.623 68 A CB -1.300 17.709 19.000 0.015 0.000 0.826 68 A HN 0.337 nan 8.150 nan 0.000 0.444 69 A N -0.049 122.765 122.820 -0.009 0.000 1.849 69 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 69 A C 2.169 179.752 177.584 -0.001 0.000 1.202 69 A CA 2.450 54.485 52.037 -0.004 0.000 0.629 69 A CB -0.734 18.265 19.000 -0.002 0.000 0.834 69 A HN 0.601 nan 8.150 nan 0.000 0.447 70 K N -0.082 120.315 120.400 -0.005 0.000 2.015 70 K HA -0.262 4.058 4.320 -0.000 0.000 0.216 70 K C 1.987 178.594 176.600 0.012 0.000 1.052 70 K CA 2.158 58.446 56.287 0.001 0.000 0.937 70 K CB -0.303 32.192 32.500 -0.009 0.000 0.719 70 K HN 0.454 nan 8.250 nan 0.000 0.446 71 K N -0.317 120.081 120.400 -0.004 0.000 2.281 71 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 71 K C 1.934 178.564 176.600 0.049 0.000 1.046 71 K CA 1.132 57.427 56.287 0.014 0.000 0.938 71 K CB -0.082 32.394 32.500 -0.040 0.000 0.737 71 K HN 0.310 nan 8.250 nan 0.000 0.458 72 A N 0.557 123.385 122.820 0.013 0.000 2.123 72 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 72 A C 1.928 179.561 177.584 0.081 0.000 1.152 72 A CA 0.584 52.624 52.037 0.007 0.000 0.728 72 A CB -0.100 18.886 19.000 -0.023 0.000 0.814 72 A HN 0.088 nan 8.150 nan 0.000 0.464 73 M N -0.343 119.299 119.600 0.070 0.000 2.254 73 M HA -0.001 4.479 4.480 -0.000 0.000 0.265 73 M C 2.400 178.757 176.300 0.095 0.000 1.066 73 M CA 1.389 56.729 55.300 0.067 0.000 1.123 73 M CB -1.467 31.156 32.600 0.039 0.000 1.388 73 M HN 0.440 nan 8.290 nan 0.000 0.425 74 A N -0.435 122.460 122.820 0.124 0.000 1.978 74 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 74 A C 1.625 179.282 177.584 0.122 0.000 1.170 74 A CA 1.418 53.523 52.037 0.114 0.000 0.636 74 A CB -0.956 18.123 19.000 0.133 0.000 0.810 74 A HN 0.478 nan 8.150 nan 0.000 0.448 75 Y N -0.446 119.855 120.300 0.002 0.000 2.471 75 Y HA 0.331 4.881 4.550 -0.000 0.000 0.286 75 Y C 1.737 177.641 175.900 0.007 0.000 1.188 75 Y CA -0.099 58.005 58.100 0.006 0.000 1.286 75 Y CB -0.443 38.024 38.460 0.012 0.000 1.072 75 Y HN 0.444 nan 8.280 nan 0.000 0.517 76 G N 0.967 109.848 108.800 0.136 0.000 2.246 76 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.273 76 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.273 76 G C 0.161 175.108 174.900 0.077 0.000 1.055 76 G CA 0.246 45.393 45.100 0.079 0.000 0.851 76 G HN 0.359 nan 8.290 nan 0.000 0.500 77 M N -0.720 118.931 119.600 0.085 0.000 2.314 77 M HA 0.539 5.019 4.480 -0.000 0.000 0.342 77 M C 1.190 177.513 176.300 0.038 0.000 1.171 77 M CA -0.250 55.085 55.300 0.058 0.000 1.098 77 M CB 0.953 33.583 32.600 0.051 0.000 1.559 77 M HN 0.274 nan 8.290 nan 0.000 0.459 78 Q N 0.829 120.645 119.800 0.028 0.000 2.619 78 Q HA 0.197 4.537 4.340 -0.000 0.000 0.230 78 Q C -0.102 175.906 176.000 0.013 0.000 0.871 78 Q CA 0.022 55.837 55.803 0.020 0.000 0.934 78 Q CB 0.819 29.568 28.738 0.018 0.000 1.183 78 Q HN 0.823 nan 8.270 nan 0.000 0.631 79 S N 0.437 116.144 115.700 0.012 0.000 2.568 79 S HA 0.759 5.229 4.470 -0.000 0.000 0.302 79 S C -0.329 174.274 174.600 0.004 0.000 1.082 79 S CA -0.613 57.590 58.200 0.006 0.000 1.009 79 S CB 1.979 65.182 63.200 0.004 0.000 1.069 79 S HN 0.208 nan 8.310 nan 0.000 0.500 80 V N -1.479 118.433 119.914 -0.003 0.000 3.188 80 V HA 0.661 4.781 4.120 -0.000 0.000 0.305 80 V C -1.796 174.284 176.094 -0.024 0.000 1.232 80 V CA -1.021 61.274 62.300 -0.009 0.000 1.043 80 V CB 1.978 33.798 31.823 -0.005 0.000 1.068 80 V HN 0.844 nan 8.190 nan 0.000 0.439 81 D N 1.653 122.028 120.400 -0.041 0.000 2.392 81 D HA 0.524 5.164 4.640 -0.000 0.000 0.228 81 D C -0.204 176.029 176.300 -0.112 0.000 1.074 81 D CA 0.010 53.970 54.000 -0.067 0.000 0.838 81 D CB 1.864 42.621 40.800 -0.070 0.000 1.067 81 D HN 0.551 nan 8.370 nan 0.000 0.511 82 V N 3.776 123.631 119.914 -0.098 0.000 2.637 82 V HA 0.223 4.343 4.120 -0.000 0.000 0.296 82 V C 0.764 176.753 176.094 -0.175 0.000 1.046 82 V CA -0.107 62.121 62.300 -0.119 0.000 1.066 82 V CB 0.851 32.632 31.823 -0.070 0.000 0.968 82 V HN 0.371 nan 8.190 nan 0.000 0.483 83 I N 5.123 125.537 120.570 -0.260 0.000 2.493 83 I HA 0.306 4.476 4.170 -0.000 0.000 0.279 83 I C -0.526 175.493 176.117 -0.163 0.000 1.045 83 I CA -0.497 60.625 61.300 -0.296 0.000 1.106 83 I CB 1.749 39.357 38.000 -0.654 0.000 1.216 83 I HN 0.305 nan 8.210 nan 0.000 0.459 84 V N 6.524 126.388 119.914 -0.083 0.000 2.546 84 V HA 0.486 4.606 4.120 -0.000 0.000 0.284 84 V C 0.262 176.352 176.094 -0.007 0.000 1.050 84 V CA -0.443 61.837 62.300 -0.033 0.000 0.981 84 V CB 1.204 33.005 31.823 -0.037 0.000 0.990 84 V HN 0.658 nan 8.190 nan 0.000 0.474 85 R N 2.544 123.054 120.500 0.017 0.000 2.574 85 R HA 0.687 5.027 4.340 -0.000 0.000 0.288 85 R C 0.050 176.320 176.300 -0.051 0.000 1.004 85 R CA -0.116 55.998 56.100 0.022 0.000 0.895 85 R CB 2.183 32.548 30.300 0.109 0.000 1.191 85 R HN 1.181 nan 8.270 nan 0.000 0.444 86 G N 0.811 109.569 108.800 -0.070 0.000 2.612 86 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 86 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 86 G C -1.029 173.799 174.900 -0.120 0.000 1.274 86 G CA -0.957 44.062 45.100 -0.134 0.000 0.849 86 G HN 0.458 nan 8.290 nan 0.000 0.595 87 T N 0.707 115.176 114.554 -0.142 0.000 2.890 87 T HA 0.798 5.148 4.350 -0.000 0.000 0.295 87 T C 0.278 174.737 174.700 -0.402 0.000 0.993 87 T CA 0.353 62.359 62.100 -0.157 0.000 0.979 87 T CB 1.445 70.300 68.868 -0.022 0.000 0.967 87 T HN 2.077 nan 8.240 nan 0.000 0.441 88 G N 1.356 109.868 108.800 -0.480 0.000 2.716 88 G HA2 0.595 4.555 3.960 -0.000 0.000 0.299 88 G HA3 0.595 4.555 3.960 -0.000 0.000 0.299 88 G C -0.566 174.065 174.900 -0.448 0.000 1.450 88 G CA -0.557 44.075 45.100 -0.781 0.000 0.968 88 G HN 0.906 nan 8.290 nan 0.000 0.566 89 A N 0.257 122.826 122.820 -0.419 0.000 2.558 89 A HA 0.507 4.827 4.320 -0.000 0.000 0.262 89 A C 1.627 179.138 177.584 -0.123 0.000 1.049 89 A CA 1.735 53.679 52.037 -0.156 0.000 0.804 89 A CB -0.467 18.505 19.000 -0.046 0.000 0.957 89 A HN 2.806 nan 8.150 nan 0.000 0.520 90 G N 1.992 110.739 108.800 -0.088 0.000 2.141 90 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.164 90 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.164 90 G C 0.904 175.762 174.900 -0.069 0.000 1.009 90 G CA 0.496 45.557 45.100 -0.064 0.000 0.677 90 G HN 0.945 nan 8.290 nan 0.000 0.508 91 R N 0.019 120.469 120.500 -0.083 0.000 2.075 91 R HA 0.113 4.453 4.340 -0.000 0.000 0.220 91 R C 2.006 178.278 176.300 -0.047 0.000 1.118 91 R CA 1.549 57.604 56.100 -0.074 0.000 0.986 91 R CB -0.067 30.176 30.300 -0.095 0.000 0.884 91 R HN 0.275 nan 8.270 nan 0.000 0.439 92 E N 0.516 120.692 120.200 -0.040 0.000 2.208 92 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 92 E C 1.958 178.547 176.600 -0.018 0.000 0.988 92 E CA 0.799 57.184 56.400 -0.026 0.000 0.828 92 E CB 0.110 29.798 29.700 -0.020 0.000 0.763 92 E HN 0.228 nan 8.360 nan 0.000 0.478 93 Q N -0.474 119.316 119.800 -0.017 0.000 2.124 93 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 93 Q C 2.059 178.050 176.000 -0.015 0.000 0.977 93 Q CA 1.371 57.169 55.803 -0.009 0.000 0.850 93 Q CB -0.310 28.426 28.738 -0.004 0.000 0.901 93 Q HN 0.318 nan 8.270 nan 0.000 0.429 94 A N 0.821 123.629 122.820 -0.021 0.000 1.930 94 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 94 A C 2.008 179.584 177.584 -0.013 0.000 1.175 94 A CA 0.971 52.998 52.037 -0.017 0.000 0.627 94 A CB -0.391 18.602 19.000 -0.013 0.000 0.815 94 A HN 0.256 nan 8.150 nan 0.000 0.443 95 I N -0.560 120.000 120.570 -0.016 0.000 2.142 95 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 95 I C 2.589 178.699 176.117 -0.012 0.000 1.078 95 I CA 1.594 62.884 61.300 -0.016 0.000 1.343 95 I CB -1.345 36.644 38.000 -0.019 0.000 1.046 95 I HN 0.257 nan 8.210 nan 0.000 0.405 96 R N 0.980 121.475 120.500 -0.009 0.000 2.073 96 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 96 R C 2.500 178.797 176.300 -0.004 0.000 1.134 96 R CA 1.706 57.804 56.100 -0.004 0.000 0.952 96 R CB -0.732 29.568 30.300 0.001 0.000 0.850 96 R HN 0.418 nan 8.270 nan 0.000 0.433 97 A N 0.844 123.660 122.820 -0.007 0.000 1.903 97 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 97 A C 2.147 179.726 177.584 -0.007 0.000 1.191 97 A CA 1.603 53.634 52.037 -0.009 0.000 0.638 97 A CB -0.802 18.186 19.000 -0.020 0.000 0.823 97 A HN 0.247 nan 8.150 nan 0.000 0.451 98 L N -1.111 120.107 121.223 -0.007 0.000 2.017 98 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 98 L C 2.950 179.817 176.870 -0.005 0.000 1.073 98 L CA 1.764 56.600 54.840 -0.005 0.000 0.745 98 L CB -0.792 41.264 42.059 -0.006 0.000 0.894 98 L HN 0.523 nan 8.230 nan 0.000 0.432 99 Q N 0.058 119.855 119.800 -0.005 0.000 2.096 99 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 99 Q C 1.206 177.206 176.000 -0.001 0.000 0.982 99 Q CA 1.436 57.236 55.803 -0.004 0.000 0.850 99 Q CB -0.205 28.530 28.738 -0.005 0.000 0.901 99 Q HN 0.494 nan 8.270 nan 0.000 0.422 100 A N 1.223 124.043 122.820 0.000 0.000 3.126 100 A HA 0.271 4.591 4.320 -0.000 0.000 0.268 100 A C 0.126 177.712 177.584 0.002 0.000 1.605 100 A CA -0.061 51.978 52.037 0.003 0.000 1.305 100 A CB -0.172 18.831 19.000 0.006 0.000 1.160 100 A HN 0.202 nan 8.150 nan 0.000 0.609 101 S N -1.247 114.454 115.700 0.002 0.000 2.589 101 S HA 0.425 4.895 4.470 -0.000 0.000 0.210 101 S C 1.047 175.649 174.600 0.003 0.000 0.803 101 S CA 0.629 58.830 58.200 0.002 0.000 1.061 101 S CB -0.626 62.574 63.200 -0.001 0.000 1.637 101 S HN 2.121 nan 8.310 nan 0.000 0.462 102 G N 2.147 110.950 108.800 0.004 0.000 2.934 102 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.231 102 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.231 102 G C 0.199 175.102 174.900 0.006 0.000 1.235 102 G CA 0.544 45.647 45.100 0.006 0.000 0.812 102 G HN 0.784 nan 8.290 nan 0.000 0.521 103 L N 1.523 122.749 121.223 0.005 0.000 2.540 103 L HA 0.199 4.539 4.340 -0.000 0.000 0.276 103 L C 1.059 177.930 176.870 0.002 0.000 1.212 103 L CA 0.117 54.960 54.840 0.005 0.000 0.893 103 L CB 0.825 42.886 42.059 0.004 0.000 1.138 103 L HN 0.524 nan 8.230 nan 0.000 0.491 104 Q N 2.918 122.720 119.800 0.002 0.000 2.274 104 Q HA 0.259 4.599 4.340 -0.000 0.000 0.256 104 Q C -1.022 174.975 176.000 -0.005 0.000 0.927 104 Q CA -0.679 55.123 55.803 -0.001 0.000 0.939 104 Q CB 1.498 30.237 28.738 0.001 0.000 1.201 104 Q HN 0.461 nan 8.270 nan 0.000 0.426 105 V N 6.520 126.429 119.914 -0.008 0.000 2.267 105 V HA 0.058 4.178 4.120 -0.000 0.000 0.254 105 V C 0.885 176.970 176.094 -0.015 0.000 1.144 105 V CA -0.039 62.253 62.300 -0.013 0.000 0.992 105 V CB 0.277 32.091 31.823 -0.015 0.000 1.199 105 V HN 0.844 nan 8.190 nan 0.000 0.493 106 K N 2.256 122.646 120.400 -0.015 0.000 2.209 106 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 106 K C 0.775 177.364 176.600 -0.019 0.000 1.048 106 K CA 1.254 57.532 56.287 -0.015 0.000 0.940 106 K CB 0.087 32.579 32.500 -0.013 0.000 0.729 106 K HN 0.775 nan 8.250 nan 0.000 0.451 107 S N -0.669 115.014 115.700 -0.027 0.000 2.597 107 S HA 0.448 4.918 4.470 -0.000 0.000 0.274 107 S C -1.512 173.062 174.600 -0.043 0.000 1.132 107 S CA -1.209 56.972 58.200 -0.031 0.000 0.835 107 S CB 0.788 63.969 63.200 -0.032 0.000 1.092 107 S HN -0.044 nan 8.310 nan 0.000 0.457 108 I N 1.188 121.734 120.570 -0.040 0.000 2.603 108 I HA 0.833 5.003 4.170 -0.000 0.000 0.300 108 I C -0.754 175.333 176.117 -0.049 0.000 1.017 108 I CA -0.766 60.505 61.300 -0.048 0.000 1.098 108 I CB 1.944 39.922 38.000 -0.036 0.000 1.279 108 I HN 0.679 nan 8.210 nan 0.000 0.437 109 V N 3.424 123.301 119.914 -0.062 0.000 2.752 109 V HA 0.264 4.384 4.120 -0.000 0.000 0.302 109 V C -1.323 174.740 176.094 -0.053 0.000 1.133 109 V CA -0.738 61.529 62.300 -0.055 0.000 0.919 109 V CB 2.201 33.985 31.823 -0.065 0.000 1.026 109 V HN 0.784 nan 8.190 nan 0.000 0.429 110 D N 2.524 122.904 120.400 -0.033 0.000 2.280 110 D HA 0.472 5.112 4.640 -0.000 0.000 0.243 110 D C -0.275 176.016 176.300 -0.015 0.000 1.129 110 D CA 0.022 54.007 54.000 -0.025 0.000 0.848 110 D CB 1.395 42.185 40.800 -0.017 0.000 1.107 110 D HN 0.610 nan 8.370 nan 0.000 0.471 111 D N 2.559 122.955 120.400 -0.008 0.000 2.819 111 D HA 0.121 4.761 4.640 -0.000 0.000 0.326 111 D C -0.703 175.610 176.300 0.022 0.000 1.408 111 D CA -0.321 53.684 54.000 0.008 0.000 0.811 111 D CB 0.244 41.050 40.800 0.010 0.000 1.148 111 D HN 0.232 nan 8.370 nan 0.000 0.457 112 T N 3.140 117.702 114.554 0.014 0.000 2.871 112 T HA 0.161 4.511 4.350 -0.000 0.000 0.296 112 T C -2.122 172.587 174.700 0.016 0.000 0.998 112 T CA -0.594 61.514 62.100 0.014 0.000 1.162 112 T CB 0.924 69.792 68.868 0.001 0.000 0.947 112 T HN 0.232 nan 8.240 nan 0.000 0.536 113 P HA 0.362 nan 4.420 nan 0.000 0.276 113 P C -0.972 176.326 177.300 -0.004 0.000 1.230 113 P CA -0.385 62.715 63.100 0.000 0.000 0.776 113 P CB 1.029 32.725 31.700 -0.006 0.000 0.888 114 V N 4.827 124.740 119.914 -0.002 0.000 2.686 114 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 114 V C -2.504 173.587 176.094 -0.005 0.000 1.065 114 V CA -2.018 60.293 62.300 0.018 0.000 0.894 114 V CB 2.027 33.887 31.823 0.062 0.000 1.004 114 V HN 0.560 nan 8.190 nan 0.000 0.424 115 P HA 0.467 nan 4.420 nan 0.000 0.281 115 P C -0.915 176.457 177.300 0.120 0.000 1.249 115 P CA -0.266 62.809 63.100 -0.043 0.000 0.810 115 P CB 0.782 32.466 31.700 -0.027 0.000 1.008 116 H N 1.241 120.310 119.070 -0.001 0.000 2.672 116 H HA 0.219 4.775 4.556 -0.000 0.000 0.262 116 H C 0.039 175.368 175.328 0.001 0.000 1.577 116 H CA -0.582 55.467 56.048 0.001 0.000 1.183 116 H CB -1.523 28.240 29.762 0.001 0.000 1.546 116 H HN 0.483 nan 8.280 nan 0.000 0.502 117 N N 0.346 119.112 118.700 0.110 0.000 2.422 117 N HA -0.140 4.600 4.740 -0.000 0.000 0.289 117 N C 0.622 176.155 175.510 0.040 0.000 1.385 117 N CA 0.560 53.646 53.050 0.059 0.000 0.639 117 N CB -0.314 38.204 38.487 0.051 0.000 0.914 117 N HN 0.688 nan 8.380 nan 0.000 0.516 118 G N 0.474 109.286 108.800 0.019 0.000 2.531 118 G HA2 0.195 4.155 3.960 -0.000 0.000 0.210 118 G HA3 0.195 4.155 3.960 -0.000 0.000 0.210 118 G C 0.168 175.070 174.900 0.003 0.000 1.547 118 G CA 0.337 45.440 45.100 0.005 0.000 0.740 118 G HN 0.568 nan 8.290 nan 0.000 0.611 119 C N 1.336 120.634 119.300 -0.003 0.000 2.365 119 C HA 0.661 5.121 4.460 -0.000 0.000 0.351 119 C C 0.770 175.764 174.990 0.007 0.000 1.240 119 C CA -0.943 58.075 59.018 -0.001 0.000 2.062 119 C CB 0.757 28.492 27.740 -0.009 0.000 2.387 119 C HN 0.569 nan 8.230 nan 0.000 0.537 120 R N 2.797 123.305 120.500 0.013 0.000 2.458 120 R HA 0.189 4.529 4.340 -0.000 0.000 0.303 120 R C -2.238 174.081 176.300 0.032 0.000 1.013 120 R CA -0.423 55.691 56.100 0.023 0.000 1.026 120 R CB 0.017 30.331 30.300 0.023 0.000 0.948 120 R HN 0.508 nan 8.270 nan 0.000 0.417 121 P HA 0.031 nan 4.420 nan 0.000 0.273 121 P C -0.803 176.563 177.300 0.110 0.000 1.250 121 P CA -0.264 62.882 63.100 0.076 0.000 0.793 121 P CB 0.538 32.306 31.700 0.112 0.000 1.011 122 K N 0.844 121.351 120.400 0.178 0.000 2.380 122 K HA -0.047 4.273 4.320 -0.000 0.000 0.267 122 K C 1.414 178.104 176.600 0.150 0.000 0.990 122 K CA 0.076 56.473 56.287 0.182 0.000 0.946 122 K CB 0.268 32.945 32.500 0.295 0.000 0.937 122 K HN 0.299 nan 8.250 nan 0.000 0.491 123 K N 2.733 123.176 120.400 0.073 0.000 2.218 123 K HA -0.241 4.079 4.320 -0.000 0.000 0.205 123 K C 1.603 178.190 176.600 -0.020 0.000 1.046 123 K CA 1.772 58.074 56.287 0.026 0.000 0.933 123 K CB 0.084 32.587 32.500 0.006 0.000 0.728 123 K HN 0.429 nan 8.250 nan 0.000 0.454 124 K N -0.382 119.979 120.400 -0.066 0.000 2.155 124 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 124 K C 0.078 176.416 176.600 -0.438 0.000 1.052 124 K CA 0.998 57.097 56.287 -0.312 0.000 0.948 124 K CB 0.049 32.227 32.500 -0.536 0.000 0.728 124 K HN 0.281 nan 8.250 nan 0.000 0.448 125 F N 1.029 120.973 119.950 -0.010 0.000 2.850 125 F HA 0.326 4.853 4.527 -0.000 0.000 0.306 125 F C 0.879 176.676 175.800 -0.005 0.000 1.162 125 F CA -0.633 57.361 58.000 -0.010 0.000 1.327 125 F CB 0.350 39.349 39.000 -0.002 0.000 0.953 125 F HN -0.212 nan 8.300 nan 0.000 0.507 126 R N 0.244 120.805 120.500 0.102 0.000 2.523 126 R HA 0.398 4.738 4.340 -0.000 0.000 0.223 126 R C 0.551 176.878 176.300 0.045 0.000 1.280 126 R CA -0.770 55.373 56.100 0.072 0.000 1.047 126 R CB 0.232 30.559 30.300 0.046 0.000 1.650 126 R HN 0.039 nan 8.270 nan 0.000 0.545 127 K N -1.504 118.914 120.400 0.031 0.000 3.291 127 K HA -0.210 4.110 4.320 -0.000 0.000 0.290 127 K C -1.066 175.552 176.600 0.030 0.000 1.235 127 K CA 0.643 56.942 56.287 0.021 0.000 0.848 127 K CB -1.161 31.345 32.500 0.010 0.000 1.295 127 K HN 0.666 nan 8.250 nan 0.000 0.497 128 A N -0.755 122.089 122.820 0.041 0.000 2.536 128 A HA 0.865 5.185 4.320 -0.000 0.000 0.293 128 A C -0.967 176.643 177.584 0.044 0.000 1.119 128 A CA 0.152 52.216 52.037 0.045 0.000 0.654 128 A CB 2.102 21.139 19.000 0.061 0.000 1.291 128 A HN 0.229 nan 8.150 nan 0.000 0.439 129 S N 0.000 115.724 115.700 0.040 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.221 58.200 0.034 0.000 1.107 129 S CB 0.000 63.217 63.200 0.029 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517