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 2f4v_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 0.000 176.379 176.600 -0.369 0.000 0.988 11 K CA 0.000 56.088 56.287 -0.331 0.000 0.838 11 K CB 0.000 32.330 32.500 -0.284 0.000 1.064 12 R N 0.012 120.312 120.500 -0.333 0.000 4.561 12 R HA 0.054 4.394 4.340 -0.000 0.000 0.041 12 R C -1.134 175.088 176.300 -0.131 0.000 0.784 12 R CA 0.510 56.472 56.100 -0.230 0.000 2.141 12 R CB 0.362 30.495 30.300 -0.278 0.000 1.281 12 R HN 0.246 nan 8.270 nan 0.000 0.448 13 Q N 0.547 120.277 119.800 -0.117 0.000 2.486 13 Q HA -0.076 4.264 4.340 -0.000 0.000 0.277 13 Q C 0.444 176.439 176.000 -0.007 0.000 1.324 13 Q CA 1.057 56.836 55.803 -0.040 0.000 0.738 13 Q CB -2.037 26.679 28.738 -0.037 0.000 0.849 13 Q HN 0.457 nan 8.270 nan 0.000 0.311 14 V N -2.524 117.405 119.914 0.026 0.000 3.548 14 V HA 0.641 4.761 4.120 -0.000 0.000 0.279 14 V C 1.351 177.463 176.094 0.030 0.000 1.446 14 V CA 1.358 63.678 62.300 0.034 0.000 1.023 14 V CB 0.436 32.295 31.823 0.061 0.000 0.820 14 V HN 1.578 nan 8.190 nan 0.000 0.438 15 A N 1.539 124.378 122.820 0.031 0.000 1.293 15 A HA -0.269 4.051 4.320 -0.000 0.000 0.322 15 A C 1.119 178.719 177.584 0.026 0.000 1.764 15 A CA 2.019 54.071 52.037 0.025 0.000 1.092 15 A CB -2.450 16.560 19.000 0.017 0.000 1.471 15 A HN 2.101 nan 8.150 nan 0.000 0.722 16 S N -0.031 115.683 115.700 0.023 0.000 2.578 16 S HA 0.785 5.255 4.470 -0.000 0.000 0.301 16 S C 0.131 174.744 174.600 0.022 0.000 1.091 16 S CA 0.592 58.806 58.200 0.023 0.000 1.032 16 S CB 1.779 64.991 63.200 0.020 0.000 1.064 16 S HN 2.364 nan 8.310 nan 0.000 0.508 17 G N 0.739 109.552 108.800 0.022 0.000 2.866 17 G HA2 0.703 4.663 3.960 -0.000 0.000 0.289 17 G HA3 0.703 4.663 3.960 -0.000 0.000 0.289 17 G C -1.565 173.346 174.900 0.018 0.000 1.396 17 G CA -1.160 43.948 45.100 0.013 0.000 0.848 17 G HN 0.717 nan 8.290 nan 0.000 0.515 18 R N -1.072 119.424 120.500 -0.006 0.000 2.711 18 R HA 0.741 5.081 4.340 -0.000 0.000 0.284 18 R C -0.585 175.732 176.300 0.028 0.000 0.968 18 R CA -0.357 55.763 56.100 0.033 0.000 0.924 18 R CB 2.239 32.544 30.300 0.008 0.000 1.162 18 R HN 0.757 nan 8.270 nan 0.000 0.465 19 A N 2.274 125.194 122.820 0.167 0.000 2.359 19 A HA 0.559 4.879 4.320 -0.000 0.000 0.303 19 A C -1.736 176.058 177.584 0.351 0.000 1.066 19 A CA -0.487 51.658 52.037 0.180 0.000 0.730 19 A CB 0.835 19.901 19.000 0.109 0.000 1.211 19 A HN 0.572 nan 8.150 nan 0.000 0.439 20 Y N 2.750 123.069 120.300 0.032 0.000 2.345 20 Y HA 0.492 5.042 4.550 -0.000 0.000 0.331 20 Y C -0.057 175.873 175.900 0.050 0.000 0.959 20 Y CA -1.421 56.700 58.100 0.034 0.000 1.204 20 Y CB 1.380 39.855 38.460 0.024 0.000 1.135 20 Y HN 0.545 nan 8.280 nan 0.000 0.477 21 I N 3.790 124.414 120.570 0.090 0.000 2.339 21 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 21 I C -0.502 175.657 176.117 0.070 0.000 0.994 21 I CA -0.752 60.594 61.300 0.076 0.000 1.191 21 I CB 1.261 39.281 38.000 0.034 0.000 1.343 21 I HN 0.573 nan 8.210 nan 0.000 0.458 22 H N 5.733 124.795 119.070 -0.014 0.000 2.539 22 H HA 0.608 5.164 4.556 -0.000 0.000 0.247 22 H C -0.526 174.777 175.328 -0.041 0.000 1.363 22 H CA -0.346 55.681 56.048 -0.035 0.000 1.371 22 H CB 0.751 30.500 29.762 -0.023 0.000 1.438 22 H HN 0.756 nan 8.280 nan 0.000 0.523 23 A N 3.327 125.995 122.820 -0.252 0.000 2.276 23 A HA 0.512 4.832 4.320 -0.000 0.000 0.300 23 A C -0.012 177.364 177.584 -0.347 0.000 1.235 23 A CA -0.025 51.874 52.037 -0.230 0.000 0.867 23 A CB 0.080 18.978 19.000 -0.169 0.000 1.137 23 A HN 0.670 nan 8.150 nan 0.000 0.527 24 S N 1.998 117.543 115.700 -0.258 0.000 2.638 24 S HA 0.513 4.983 4.470 -0.000 0.000 0.302 24 S C 0.044 174.568 174.600 -0.127 0.000 1.096 24 S CA -0.517 57.547 58.200 -0.228 0.000 0.953 24 S CB 0.604 63.743 63.200 -0.102 0.000 1.107 24 S HN 0.535 nan 8.310 nan 0.000 0.503 25 Y N 1.391 121.687 120.300 -0.006 0.000 2.715 25 Y HA 0.107 4.657 4.550 -0.000 0.000 0.332 25 Y C 1.392 177.298 175.900 0.010 0.000 1.213 25 Y CA 0.132 58.231 58.100 -0.000 0.000 1.304 25 Y CB -0.145 38.319 38.460 0.008 0.000 1.041 25 Y HN 0.590 nan 8.280 nan 0.000 0.502 26 N N -2.003 116.769 118.700 0.121 0.000 2.028 26 N HA 0.046 4.786 4.740 -0.000 0.000 0.230 26 N C 0.369 175.915 175.510 0.060 0.000 1.354 26 N CA 0.263 53.370 53.050 0.095 0.000 0.855 26 N CB 0.334 38.885 38.487 0.108 0.000 1.111 26 N HN 0.355 nan 8.380 nan 0.000 0.480 27 N N -1.108 117.617 118.700 0.042 0.000 3.192 27 N HA 0.017 4.757 4.740 -0.000 0.000 0.293 27 N C -1.354 174.169 175.510 0.023 0.000 1.008 27 N CA 0.663 53.739 53.050 0.043 0.000 1.375 27 N CB 0.643 39.176 38.487 0.077 0.000 1.032 27 N HN -0.125 nan 8.380 nan 0.000 1.227 28 T N 1.244 115.811 114.554 0.021 0.000 0.549 28 T HA -0.096 4.254 4.350 -0.000 0.000 0.773 28 T C -0.888 173.868 174.700 0.092 0.000 0.992 28 T CA 0.525 62.647 62.100 0.036 0.000 4.072 28 T CB -0.809 68.064 68.868 0.008 0.000 2.300 28 T HN 0.449 nan 8.240 nan 0.000 0.397 29 I N 2.274 122.924 120.570 0.133 0.000 2.627 29 I HA 0.574 4.744 4.170 -0.000 0.000 0.288 29 I C -0.963 175.254 176.117 0.166 0.000 1.202 29 I CA -0.923 60.473 61.300 0.159 0.000 1.050 29 I CB 1.786 39.872 38.000 0.143 0.000 1.264 29 I HN 0.629 nan 8.210 nan 0.000 0.429 30 V N 5.375 125.394 119.914 0.175 0.000 2.617 30 V HA 0.673 4.793 4.120 -0.000 0.000 0.298 30 V C 0.245 176.464 176.094 0.208 0.000 1.048 30 V CA -0.348 62.051 62.300 0.165 0.000 0.964 30 V CB 1.508 33.404 31.823 0.120 0.000 1.004 30 V HN 0.828 nan 8.190 nan 0.000 0.466 31 T N 4.761 119.428 114.554 0.189 0.000 2.921 31 T HA 0.619 4.969 4.350 -0.000 0.000 0.297 31 T C -0.509 174.238 174.700 0.079 0.000 1.013 31 T CA -0.248 61.951 62.100 0.166 0.000 0.990 31 T CB 1.301 70.238 68.868 0.115 0.000 1.023 31 T HN 0.449 nan 8.240 nan 0.000 0.447 32 I N 2.265 122.854 120.570 0.031 0.000 2.412 32 I HA 0.571 4.741 4.170 -0.000 0.000 0.296 32 I C 0.346 176.410 176.117 -0.087 0.000 0.987 32 I CA -0.582 60.697 61.300 -0.034 0.000 1.180 32 I CB 1.944 39.927 38.000 -0.028 0.000 1.340 32 I HN 0.491 nan 8.210 nan 0.000 0.455 33 T N 3.431 117.898 114.554 -0.146 0.000 2.896 33 T HA 0.306 4.656 4.350 -0.000 0.000 0.297 33 T C -0.878 173.764 174.700 -0.098 0.000 1.108 33 T CA -0.687 61.322 62.100 -0.152 0.000 1.004 33 T CB 1.472 70.170 68.868 -0.283 0.000 1.159 33 T HN 0.723 nan 8.240 nan 0.000 0.499 34 D N 2.625 122.992 120.400 -0.054 0.000 2.369 34 D HA 0.207 4.847 4.640 -0.000 0.000 0.241 34 D C -2.033 174.247 176.300 -0.034 0.000 1.271 34 D CA -1.700 52.287 54.000 -0.022 0.000 0.942 34 D CB -0.172 40.630 40.800 0.002 0.000 1.129 34 D HN 0.214 nan 8.370 nan 0.000 0.476 35 P HA 0.095 nan 4.420 nan 0.000 0.253 35 P C -0.199 177.100 177.300 -0.002 0.000 1.281 35 P CA 0.429 63.528 63.100 -0.003 0.000 0.792 35 P CB 0.234 31.939 31.700 0.008 0.000 1.193 36 D N -1.288 119.104 120.400 -0.012 0.000 2.423 36 D HA 0.201 4.841 4.640 -0.000 0.000 0.208 36 D C 1.531 177.816 176.300 -0.025 0.000 1.068 36 D CA 0.739 54.733 54.000 -0.010 0.000 0.860 36 D CB 0.210 41.006 40.800 -0.005 0.000 0.992 36 D HN 0.090 nan 8.370 nan 0.000 0.504 37 G N 0.950 109.714 108.800 -0.059 0.000 2.143 37 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.175 37 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.175 37 G C -0.413 174.417 174.900 -0.115 0.000 1.004 37 G CA -0.580 44.449 45.100 -0.118 0.000 0.671 37 G HN 0.217 nan 8.290 nan 0.000 0.512 38 N N 2.310 120.966 118.700 -0.072 0.000 2.415 38 N HA 0.512 5.252 4.740 -0.000 0.000 0.246 38 N C -2.580 172.901 175.510 -0.049 0.000 1.078 38 N CA -1.286 51.735 53.050 -0.048 0.000 0.942 38 N CB 1.146 39.623 38.487 -0.017 0.000 1.140 38 N HN 0.066 nan 8.380 nan 0.000 0.501 39 P HA -0.104 nan 4.420 nan 0.000 0.259 39 P C 0.197 177.494 177.300 -0.005 0.000 1.155 39 P CA 0.582 63.657 63.100 -0.042 0.000 0.759 39 P CB 0.525 32.218 31.700 -0.012 0.000 0.753 40 I N 1.094 121.648 120.570 -0.026 0.000 2.685 40 I HA 0.031 4.201 4.170 -0.000 0.000 0.251 40 I C 1.215 177.238 176.117 -0.156 0.000 1.102 40 I CA 1.049 62.318 61.300 -0.052 0.000 1.442 40 I CB -0.148 37.814 38.000 -0.063 0.000 1.194 40 I HN 0.374 nan 8.210 nan 0.000 0.448 41 T N -1.621 112.854 114.554 -0.130 0.000 2.838 41 T HA 0.445 4.795 4.350 -0.000 0.000 0.292 41 T C -1.207 173.544 174.700 0.085 0.000 1.113 41 T CA -0.796 61.224 62.100 -0.132 0.000 1.008 41 T CB 2.387 71.093 68.868 -0.269 0.000 1.259 41 T HN 0.389 nan 8.240 nan 0.000 0.520 42 W N -0.783 120.459 121.300 -0.097 0.000 3.018 42 W HA 0.819 5.479 4.660 0.000 0.000 0.382 42 W C -1.539 174.951 176.519 -0.049 0.000 1.161 42 W CA -1.122 56.186 57.345 -0.061 0.000 1.144 42 W CB 0.888 30.321 29.460 -0.044 0.000 1.499 42 W HN 0.999 nan 8.180 nan 0.000 0.596 43 S N 0.668 116.554 115.700 0.309 0.000 2.558 43 S HA 0.565 5.035 4.470 -0.000 0.000 0.277 43 S C -1.159 173.654 174.600 0.356 0.000 1.143 43 S CA 0.118 58.364 58.200 0.077 0.000 0.865 43 S CB 1.100 64.285 63.200 -0.025 0.000 1.102 43 S HN 1.091 nan 8.310 nan 0.000 0.454 44 S N 1.678 117.544 115.700 0.275 0.000 2.671 44 S HA 0.690 5.160 4.470 -0.000 0.000 0.277 44 S C 1.090 175.784 174.600 0.157 0.000 1.165 44 S CA -0.162 58.196 58.200 0.262 0.000 0.822 44 S CB 0.750 64.171 63.200 0.369 0.000 1.150 44 S HN 1.364 nan 8.310 nan 0.000 0.479 45 G N -0.117 108.761 108.800 0.130 0.000 2.535 45 G HA2 0.178 4.138 3.960 -0.000 0.000 0.218 45 G HA3 0.178 4.138 3.960 -0.000 0.000 0.218 45 G C 1.025 176.020 174.900 0.159 0.000 1.122 45 G CA 0.738 45.912 45.100 0.124 0.000 0.769 45 G HN 1.099 nan 8.290 nan 0.000 0.549 46 G N 0.449 109.345 108.800 0.160 0.000 2.439 46 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.212 46 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.212 46 G C 1.689 176.656 174.900 0.112 0.000 1.199 46 G CA 0.939 46.129 45.100 0.150 0.000 0.807 46 G HN 0.214 nan 8.290 nan 0.000 0.537 47 V N 1.945 121.926 119.914 0.112 0.000 2.240 47 V HA -0.272 3.848 4.120 -0.000 0.000 0.257 47 V C 1.596 177.668 176.094 -0.038 0.000 1.067 47 V CA 2.103 64.384 62.300 -0.033 0.000 1.067 47 V CB -0.724 31.015 31.823 -0.141 0.000 0.683 47 V HN 0.425 nan 8.190 nan 0.000 0.461 48 I N -0.567 119.994 120.570 -0.015 0.000 2.532 48 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 48 I C 1.140 177.247 176.117 -0.017 0.000 1.014 48 I CA 0.545 61.824 61.300 -0.035 0.000 1.340 48 I CB 0.490 38.463 38.000 -0.044 0.000 1.422 48 I HN 0.073 nan 8.210 nan 0.000 0.528 49 G N 4.181 112.920 108.800 -0.102 0.000 3.574 49 G HA2 0.183 4.143 3.960 -0.000 0.000 0.262 49 G HA3 0.183 4.143 3.960 -0.000 0.000 0.262 49 G C -0.250 174.560 174.900 -0.150 0.000 1.231 49 G CA -0.219 44.828 45.100 -0.088 0.000 1.608 49 G HN 0.475 nan 8.290 nan 0.000 0.628 50 Y N 0.190 120.496 120.300 0.009 0.000 2.359 50 Y HA 0.190 4.740 4.550 -0.000 0.000 0.330 50 Y C 1.600 177.517 175.900 0.028 0.000 1.143 50 Y CA -0.056 58.057 58.100 0.022 0.000 1.318 50 Y CB 1.633 40.105 38.460 0.021 0.000 1.234 50 Y HN 0.059 nan 8.280 nan 0.000 0.522 51 K N 1.790 122.312 120.400 0.202 0.000 2.218 51 K HA 0.151 4.471 4.320 -0.000 0.000 0.214 51 K C 1.448 178.115 176.600 0.112 0.000 1.033 51 K CA 0.665 57.026 56.287 0.124 0.000 0.949 51 K CB 0.016 32.565 32.500 0.082 0.000 0.993 51 K HN 0.897 nan 8.250 nan 0.000 0.464 52 G N -0.092 108.772 108.800 0.106 0.000 2.964 52 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.191 52 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.191 52 G C 1.296 176.236 174.900 0.067 0.000 1.978 52 G CA 0.135 45.281 45.100 0.077 0.000 0.861 52 G HN 0.222 nan 8.290 nan 0.000 0.584 53 S N 0.147 115.880 115.700 0.056 0.000 2.355 53 S HA -0.083 4.387 4.470 -0.000 0.000 0.222 53 S C 2.416 177.021 174.600 0.008 0.000 1.031 53 S CA 1.103 59.325 58.200 0.036 0.000 0.993 53 S CB -0.280 62.939 63.200 0.031 0.000 0.859 53 S HN 0.377 nan 8.310 nan 0.000 0.453 54 R N 1.285 121.785 120.500 -0.000 0.000 2.316 54 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 54 R C 1.957 178.102 176.300 -0.258 0.000 1.137 54 R CA 0.706 56.725 56.100 -0.136 0.000 1.012 54 R CB -0.369 29.855 30.300 -0.127 0.000 0.859 54 R HN 0.405 nan 8.270 nan 0.000 0.474 55 K N 0.330 120.675 120.400 -0.091 0.000 2.160 55 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 55 K C 2.058 178.612 176.600 -0.077 0.000 1.047 55 K CA 1.589 57.843 56.287 -0.054 0.000 0.930 55 K CB -0.109 32.415 32.500 0.041 0.000 0.720 55 K HN 0.397 nan 8.250 nan 0.000 0.450 56 G N 0.538 109.303 108.800 -0.059 0.000 2.510 56 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.212 56 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.212 56 G C 0.592 175.463 174.900 -0.048 0.000 1.151 56 G CA 0.368 45.450 45.100 -0.030 0.000 0.817 56 G HN 0.374 nan 8.290 nan 0.000 0.534 57 T N 1.700 116.212 114.554 -0.070 0.000 2.882 57 T HA -0.004 4.346 4.350 -0.000 0.000 0.330 57 T C -0.311 174.369 174.700 -0.033 0.000 1.075 57 T CA 0.214 62.283 62.100 -0.051 0.000 1.129 57 T CB 1.173 69.993 68.868 -0.080 0.000 1.071 57 T HN 0.067 nan 8.240 nan 0.000 0.531 58 P HA -0.117 nan 4.420 nan 0.000 0.220 58 P C 1.131 178.482 177.300 0.086 0.000 1.148 58 P CA 1.043 64.165 63.100 0.036 0.000 0.803 58 P CB -0.149 31.579 31.700 0.047 0.000 0.782 59 Y N 1.866 122.130 120.300 -0.060 0.000 2.092 59 Y HA -0.051 4.499 4.550 -0.000 0.000 0.282 59 Y C 2.731 178.613 175.900 -0.029 0.000 1.126 59 Y CA 1.274 59.354 58.100 -0.033 0.000 1.111 59 Y CB -1.371 37.076 38.460 -0.021 0.000 0.987 59 Y HN -0.064 nan 8.280 nan 0.000 0.489 60 A N 0.748 123.392 122.820 -0.292 0.000 1.915 60 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 60 A C 2.468 179.966 177.584 -0.143 0.000 1.198 60 A CA 2.897 54.757 52.037 -0.294 0.000 0.647 60 A CB -1.668 17.098 19.000 -0.389 0.000 0.825 60 A HN 0.654 nan 8.150 nan 0.000 0.456 61 A N -0.792 121.974 122.820 -0.090 0.000 1.972 61 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 61 A C 2.147 179.714 177.584 -0.028 0.000 1.169 61 A CA 1.992 54.007 52.037 -0.036 0.000 0.635 61 A CB -0.562 18.425 19.000 -0.020 0.000 0.810 61 A HN 0.796 nan 8.150 nan 0.000 0.446 62 Q N -0.052 119.727 119.800 -0.034 0.000 1.917 62 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 62 Q C 1.916 177.875 176.000 -0.067 0.000 0.988 62 Q CA 1.806 57.601 55.803 -0.014 0.000 0.851 62 Q CB -0.495 28.288 28.738 0.076 0.000 0.916 62 Q HN 0.524 nan 8.270 nan 0.000 0.424 63 L N 0.693 121.802 121.223 -0.190 0.000 2.026 63 L HA -0.369 3.971 4.340 -0.000 0.000 0.231 63 L C 2.725 179.552 176.870 -0.071 0.000 1.095 63 L CA 1.729 56.472 54.840 -0.161 0.000 0.810 63 L CB -1.051 40.857 42.059 -0.252 0.000 0.909 63 L HN 0.589 nan 8.230 nan 0.000 0.444 64 A N -0.403 122.388 122.820 -0.048 0.000 1.869 64 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 64 A C 2.513 180.100 177.584 0.005 0.000 1.203 64 A CA 2.699 54.734 52.037 -0.003 0.000 0.638 64 A CB -1.188 17.833 19.000 0.036 0.000 0.831 64 A HN 0.525 nan 8.150 nan 0.000 0.450 65 A N -0.793 122.034 122.820 0.012 0.000 1.909 65 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 65 A C 2.271 179.859 177.584 0.006 0.000 1.223 65 A CA 2.158 54.206 52.037 0.019 0.000 0.658 65 A CB -0.873 18.138 19.000 0.019 0.000 0.831 65 A HN 0.566 nan 8.150 nan 0.000 0.462 66 L N -0.867 120.352 121.223 -0.006 0.000 2.056 66 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 66 L C 2.458 179.315 176.870 -0.021 0.000 1.078 66 L CA 1.757 56.593 54.840 -0.007 0.000 0.749 66 L CB -0.356 41.699 42.059 -0.005 0.000 0.901 66 L HN 0.556 nan 8.230 nan 0.000 0.433 67 D N -0.021 120.357 120.400 -0.036 0.000 2.084 67 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 67 D C 2.154 178.413 176.300 -0.069 0.000 0.990 67 D CA 1.587 55.552 54.000 -0.059 0.000 0.826 67 D CB 0.004 40.755 40.800 -0.080 0.000 0.971 67 D HN 0.248 nan 8.370 nan 0.000 0.453 68 A N 0.579 123.367 122.820 -0.054 0.000 1.997 68 A HA -0.110 4.210 4.320 -0.000 0.000 0.221 68 A C 2.371 179.927 177.584 -0.047 0.000 1.172 68 A CA 2.838 54.845 52.037 -0.050 0.000 0.645 68 A CB -0.905 18.102 19.000 0.012 0.000 0.813 68 A HN 0.396 nan 8.150 nan 0.000 0.454 69 A N -0.376 122.428 122.820 -0.027 0.000 1.855 69 A HA -0.041 4.279 4.320 -0.000 0.000 0.213 69 A C 2.031 179.599 177.584 -0.026 0.000 1.195 69 A CA 1.414 53.440 52.037 -0.018 0.000 0.610 69 A CB -0.414 18.585 19.000 -0.002 0.000 0.837 69 A HN 0.500 nan 8.150 nan 0.000 0.444 70 K N -0.080 120.303 120.400 -0.029 0.000 2.160 70 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 70 K C 1.914 178.487 176.600 -0.044 0.000 1.047 70 K CA 1.730 57.999 56.287 -0.029 0.000 0.930 70 K CB -0.148 32.333 32.500 -0.031 0.000 0.720 70 K HN 0.373 nan 8.250 nan 0.000 0.450 71 K N -0.090 120.261 120.400 -0.081 0.000 2.305 71 K HA 0.043 4.363 4.320 -0.000 0.000 0.199 71 K C 1.539 178.044 176.600 -0.157 0.000 1.047 71 K CA 0.582 56.793 56.287 -0.128 0.000 0.976 71 K CB 0.281 32.667 32.500 -0.191 0.000 0.765 71 K HN 0.090 nan 8.250 nan 0.000 0.474 72 A N 0.074 122.826 122.820 -0.113 0.000 2.275 72 A HA 0.055 4.375 4.320 -0.000 0.000 0.212 72 A C 1.477 179.073 177.584 0.021 0.000 1.201 72 A CA 0.138 52.125 52.037 -0.083 0.000 0.843 72 A CB -0.070 18.890 19.000 -0.066 0.000 0.873 72 A HN 0.090 nan 8.150 nan 0.000 0.492 73 M N 0.312 119.924 119.600 0.019 0.000 2.091 73 M HA 0.004 4.484 4.480 -0.000 0.000 0.259 73 M C 2.091 178.446 176.300 0.091 0.000 1.076 73 M CA 1.772 57.099 55.300 0.044 0.000 1.111 73 M CB -0.926 31.688 32.600 0.023 0.000 1.291 73 M HN 0.385 nan 8.290 nan 0.000 0.417 74 A N -1.808 121.080 122.820 0.114 0.000 2.215 74 A HA -0.098 4.222 4.320 -0.000 0.000 0.208 74 A C 0.585 178.352 177.584 0.305 0.000 1.296 74 A CA 0.813 52.943 52.037 0.154 0.000 0.918 74 A CB -1.168 17.910 19.000 0.130 0.000 0.806 74 A HN 0.604 nan 8.150 nan 0.000 0.490 75 Y N -1.487 118.805 120.300 -0.014 0.000 2.527 75 Y HA 0.356 4.906 4.550 -0.000 0.000 0.247 75 Y C 1.570 177.465 175.900 -0.008 0.000 1.138 75 Y CA -0.461 57.632 58.100 -0.012 0.000 1.228 75 Y CB 0.248 38.700 38.460 -0.013 0.000 1.252 75 Y HN 0.463 nan 8.280 nan 0.000 0.531 76 G N 0.944 109.819 108.800 0.126 0.000 2.225 76 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.264 76 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 76 G C 0.222 175.158 174.900 0.061 0.000 1.060 76 G CA -0.101 45.037 45.100 0.064 0.000 0.833 76 G HN 0.071 nan 8.290 nan 0.000 0.498 77 M N -0.720 118.923 119.600 0.071 0.000 2.243 77 M HA 0.274 4.754 4.480 -0.000 0.000 0.341 77 M C 1.287 177.607 176.300 0.035 0.000 1.130 77 M CA 0.650 55.980 55.300 0.050 0.000 1.162 77 M CB 1.304 33.930 32.600 0.043 0.000 1.497 77 M HN 0.449 nan 8.290 nan 0.000 0.456 78 Q N 0.822 120.639 119.800 0.028 0.000 2.620 78 Q HA 0.102 4.442 4.340 -0.000 0.000 0.232 78 Q C -0.064 175.949 176.000 0.022 0.000 0.836 78 Q CA 0.063 55.880 55.803 0.023 0.000 0.938 78 Q CB 0.953 29.702 28.738 0.020 0.000 1.242 78 Q HN 0.835 nan 8.270 nan 0.000 0.624 79 S N -0.190 115.523 115.700 0.023 0.000 2.482 79 S HA 0.741 5.211 4.470 -0.000 0.000 0.303 79 S C -0.587 174.029 174.600 0.026 0.000 1.091 79 S CA -0.721 57.493 58.200 0.023 0.000 1.057 79 S CB 1.967 65.180 63.200 0.021 0.000 1.031 79 S HN 0.007 nan 8.310 nan 0.000 0.485 80 V N 1.946 121.877 119.914 0.030 0.000 2.864 80 V HA 0.539 4.659 4.120 -0.000 0.000 0.314 80 V C -0.654 175.467 176.094 0.044 0.000 1.073 80 V CA -0.883 61.439 62.300 0.037 0.000 0.956 80 V CB 2.007 33.853 31.823 0.040 0.000 1.023 80 V HN 0.966 nan 8.190 nan 0.000 0.435 81 D N 1.822 122.256 120.400 0.057 0.000 2.373 81 D HA 0.417 5.057 4.640 -0.000 0.000 0.227 81 D C -0.550 175.808 176.300 0.096 0.000 1.091 81 D CA 0.044 54.085 54.000 0.067 0.000 0.840 81 D CB 2.117 42.959 40.800 0.070 0.000 1.060 81 D HN 0.245 nan 8.370 nan 0.000 0.502 82 V N 4.402 124.361 119.914 0.075 0.000 2.834 82 V HA 0.365 4.485 4.120 -0.000 0.000 0.301 82 V C 0.514 176.643 176.094 0.059 0.000 1.066 82 V CA -0.140 62.208 62.300 0.080 0.000 1.052 82 V CB 1.493 33.346 31.823 0.049 0.000 1.021 82 V HN 0.426 nan 8.190 nan 0.000 0.480 83 I N 3.937 124.528 120.570 0.034 0.000 2.610 83 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 83 I C -1.051 174.984 176.117 -0.136 0.000 1.163 83 I CA -0.550 60.690 61.300 -0.099 0.000 1.044 83 I CB 2.214 40.041 38.000 -0.289 0.000 1.251 83 I HN 0.226 nan 8.210 nan 0.000 0.424 84 V N 6.711 126.557 119.914 -0.113 0.000 2.398 84 V HA 0.538 4.658 4.120 -0.000 0.000 0.286 84 V C -0.023 176.003 176.094 -0.114 0.000 1.026 84 V CA -0.591 61.654 62.300 -0.093 0.000 0.868 84 V CB 1.726 33.510 31.823 -0.065 0.000 0.982 84 V HN 0.648 nan 8.190 nan 0.000 0.443 85 R N 3.027 123.465 120.500 -0.104 0.000 2.502 85 R HA 0.702 5.042 4.340 -0.000 0.000 0.300 85 R C -0.180 176.024 176.300 -0.161 0.000 0.984 85 R CA -0.499 55.543 56.100 -0.096 0.000 0.882 85 R CB 2.147 32.419 30.300 -0.047 0.000 1.180 85 R HN 1.076 nan 8.270 nan 0.000 0.444 86 G N 1.288 109.981 108.800 -0.179 0.000 2.542 86 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.391 86 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.391 86 G C -0.518 174.244 174.900 -0.230 0.000 1.551 86 G CA -1.145 43.797 45.100 -0.265 0.000 0.946 86 G HN 0.408 nan 8.290 nan 0.000 0.662 87 T N 0.748 115.161 114.554 -0.235 0.000 2.775 87 T HA 0.553 4.903 4.350 -0.000 0.000 0.281 87 T C 0.988 175.381 174.700 -0.513 0.000 0.908 87 T CA 0.340 62.278 62.100 -0.270 0.000 1.123 87 T CB 1.333 70.096 68.868 -0.175 0.000 0.879 87 T HN 1.465 nan 8.240 nan 0.000 0.547 88 G N 1.442 110.013 108.800 -0.381 0.000 2.417 88 G HA2 0.657 4.617 3.960 -0.000 0.000 0.334 88 G HA3 0.657 4.617 3.960 -0.000 0.000 0.334 88 G C -0.640 174.082 174.900 -0.296 0.000 1.150 88 G CA -1.211 43.663 45.100 -0.376 0.000 0.923 88 G HN 1.003 nan 8.290 nan 0.000 0.485 89 A N -0.047 122.640 122.820 -0.222 0.000 2.274 89 A HA 0.644 4.964 4.320 -0.000 0.000 0.309 89 A C 1.348 178.898 177.584 -0.055 0.000 1.226 89 A CA 0.542 52.543 52.037 -0.059 0.000 0.853 89 A CB 0.402 19.422 19.000 0.033 0.000 1.146 89 A HN 2.481 nan 8.150 nan 0.000 0.518 90 G N 1.945 110.727 108.800 -0.031 0.000 2.196 90 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.268 90 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.268 90 G C 1.379 176.259 174.900 -0.033 0.000 0.975 90 G CA 1.156 46.244 45.100 -0.020 0.000 0.648 90 G HN 1.159 nan 8.290 nan 0.000 0.538 91 R N 0.568 121.030 120.500 -0.063 0.000 2.234 91 R HA -0.297 4.043 4.340 -0.000 0.000 0.241 91 R C 2.050 178.330 176.300 -0.034 0.000 1.115 91 R CA 2.710 58.771 56.100 -0.065 0.000 0.913 91 R CB -0.678 29.568 30.300 -0.090 0.000 0.911 91 R HN 0.506 nan 8.270 nan 0.000 0.430 92 E N 0.077 120.262 120.200 -0.026 0.000 2.031 92 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 92 E C 2.234 178.835 176.600 0.001 0.000 0.994 92 E CA 1.558 57.951 56.400 -0.011 0.000 0.800 92 E CB -0.080 29.615 29.700 -0.008 0.000 0.752 92 E HN 0.402 nan 8.360 nan 0.000 0.447 93 Q N -0.556 119.247 119.800 0.007 0.000 2.297 93 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 93 Q C 1.845 177.859 176.000 0.023 0.000 0.981 93 Q CA 0.929 56.745 55.803 0.022 0.000 0.876 93 Q CB -0.045 28.715 28.738 0.035 0.000 0.921 93 Q HN 0.301 nan 8.270 nan 0.000 0.446 94 A N 1.260 124.088 122.820 0.013 0.000 1.821 94 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 94 A C 1.947 179.543 177.584 0.019 0.000 1.216 94 A CA 1.341 53.388 52.037 0.016 0.000 0.615 94 A CB -0.964 18.044 19.000 0.013 0.000 0.862 94 A HN 0.334 nan 8.150 nan 0.000 0.450 95 I N -0.637 119.942 120.570 0.015 0.000 2.151 95 I HA -0.440 3.730 4.170 -0.000 0.000 0.236 95 I C 2.722 178.850 176.117 0.019 0.000 1.000 95 I CA 2.395 63.705 61.300 0.017 0.000 1.285 95 I CB -0.589 37.416 38.000 0.009 0.000 0.994 95 I HN 0.331 nan 8.210 nan 0.000 0.396 96 R N 0.323 120.833 120.500 0.017 0.000 2.159 96 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 96 R C 2.321 178.635 176.300 0.024 0.000 1.131 96 R CA 1.319 57.431 56.100 0.019 0.000 0.982 96 R CB -0.356 29.954 30.300 0.017 0.000 0.868 96 R HN 0.541 nan 8.270 nan 0.000 0.453 97 A N 1.103 123.940 122.820 0.028 0.000 1.843 97 A HA -0.084 4.236 4.320 -0.000 0.000 0.213 97 A C 2.073 179.673 177.584 0.027 0.000 1.202 97 A CA 0.499 52.555 52.037 0.033 0.000 0.607 97 A CB -0.631 18.393 19.000 0.040 0.000 0.847 97 A HN 0.265 nan 8.150 nan 0.000 0.445 98 L N -0.265 120.973 121.223 0.025 0.000 2.151 98 L HA -0.347 3.993 4.340 -0.000 0.000 0.215 98 L C 2.670 179.554 176.870 0.023 0.000 1.084 98 L CA 2.312 57.166 54.840 0.024 0.000 0.764 98 L CB -0.268 41.808 42.059 0.028 0.000 0.891 98 L HN 0.610 nan 8.230 nan 0.000 0.435 99 Q N -0.982 118.832 119.800 0.023 0.000 1.967 99 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 99 Q C 1.979 177.991 176.000 0.020 0.000 0.985 99 Q CA 1.812 57.627 55.803 0.021 0.000 0.839 99 Q CB -0.219 28.530 28.738 0.019 0.000 0.906 99 Q HN 0.722 nan 8.270 nan 0.000 0.423 100 A N 0.599 123.431 122.820 0.020 0.000 2.279 100 A HA -0.106 4.214 4.320 -0.000 0.000 0.190 100 A C 1.190 178.786 177.584 0.019 0.000 1.210 100 A CA 1.855 53.903 52.037 0.019 0.000 0.768 100 A CB -1.296 17.716 19.000 0.020 0.000 0.887 100 A HN 0.814 nan 8.150 nan 0.000 0.530 101 S N -2.592 113.120 115.700 0.020 0.000 3.416 101 S HA -0.169 4.301 4.470 -0.000 0.000 0.627 101 S C 1.433 176.043 174.600 0.016 0.000 2.746 101 S CA 1.832 60.043 58.200 0.018 0.000 3.896 101 S CB -1.738 61.472 63.200 0.017 0.000 0.264 101 S HN 2.093 nan 8.310 nan 0.000 1.229 102 G N 1.414 110.222 108.800 0.014 0.000 2.473 102 G HA2 0.417 4.377 3.960 -0.000 0.000 0.212 102 G HA3 0.417 4.377 3.960 -0.000 0.000 0.212 102 G C 0.911 175.821 174.900 0.016 0.000 1.211 102 G CA 0.490 45.599 45.100 0.014 0.000 0.813 102 G HN 0.967 nan 8.290 nan 0.000 0.541 103 L N 0.270 121.503 121.223 0.017 0.000 2.473 103 L HA 0.227 4.567 4.340 -0.000 0.000 0.265 103 L C 0.539 177.421 176.870 0.019 0.000 1.243 103 L CA -0.137 54.715 54.840 0.019 0.000 0.822 103 L CB 0.101 42.173 42.059 0.021 0.000 1.101 103 L HN 0.141 nan 8.230 nan 0.000 0.507 104 Q N 0.430 120.242 119.800 0.020 0.000 2.222 104 Q HA 0.447 4.787 4.340 -0.000 0.000 0.252 104 Q C -1.062 174.951 176.000 0.022 0.000 0.926 104 Q CA -0.592 55.222 55.803 0.019 0.000 0.899 104 Q CB 2.532 31.280 28.738 0.018 0.000 1.250 104 Q HN 0.421 nan 8.270 nan 0.000 0.441 105 V N 3.873 123.800 119.914 0.021 0.000 2.284 105 V HA 0.140 4.260 4.120 -0.000 0.000 0.274 105 V C 1.039 177.146 176.094 0.022 0.000 1.023 105 V CA -0.520 61.794 62.300 0.024 0.000 0.808 105 V CB 0.869 32.705 31.823 0.022 0.000 1.035 105 V HN 0.694 nan 8.190 nan 0.000 0.445 106 K N 2.563 122.977 120.400 0.024 0.000 2.063 106 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 106 K C 0.759 177.371 176.600 0.020 0.000 1.048 106 K CA 1.535 57.834 56.287 0.021 0.000 0.928 106 K CB 0.014 32.528 32.500 0.024 0.000 0.713 106 K HN 0.778 nan 8.250 nan 0.000 0.442 107 S N -0.523 115.190 115.700 0.023 0.000 2.586 107 S HA 0.463 4.933 4.470 -0.000 0.000 0.277 107 S C -1.083 173.530 174.600 0.021 0.000 1.131 107 S CA -1.154 57.058 58.200 0.019 0.000 0.848 107 S CB 0.730 63.941 63.200 0.018 0.000 1.091 107 S HN 0.053 nan 8.310 nan 0.000 0.453 108 I N 1.481 122.059 120.570 0.013 0.000 2.577 108 I HA 0.770 4.940 4.170 -0.000 0.000 0.305 108 I C -0.577 175.540 176.117 0.000 0.000 0.986 108 I CA -0.867 60.438 61.300 0.008 0.000 1.189 108 I CB 2.003 40.005 38.000 0.003 0.000 1.355 108 I HN 0.688 nan 8.210 nan 0.000 0.476 109 V N 1.255 121.162 119.914 -0.011 0.000 2.841 109 V HA 0.418 4.538 4.120 -0.000 0.000 0.310 109 V C -0.950 175.118 176.094 -0.043 0.000 1.090 109 V CA -0.755 61.532 62.300 -0.022 0.000 0.930 109 V CB 1.959 33.770 31.823 -0.020 0.000 1.014 109 V HN 0.747 nan 8.190 nan 0.000 0.425 110 D N 2.116 122.493 120.400 -0.038 0.000 2.467 110 D HA 0.226 4.866 4.640 -0.000 0.000 0.220 110 D C -0.267 176.003 176.300 -0.050 0.000 1.103 110 D CA -0.071 53.900 54.000 -0.049 0.000 0.886 110 D CB 1.615 42.393 40.800 -0.037 0.000 1.025 110 D HN 0.737 nan 8.370 nan 0.000 0.514 111 D N 1.796 122.151 120.400 -0.074 0.000 2.339 111 D HA 0.003 4.643 4.640 -0.000 0.000 0.217 111 D C 0.034 176.300 176.300 -0.057 0.000 1.050 111 D CA 0.143 54.102 54.000 -0.068 0.000 0.856 111 D CB 0.342 41.081 40.800 -0.102 0.000 0.922 111 D HN 0.236 nan 8.370 nan 0.000 0.518 112 T N 3.496 118.015 114.554 -0.059 0.000 2.656 112 T HA 0.001 4.351 4.350 -0.000 0.000 0.258 112 T C -2.337 172.347 174.700 -0.027 0.000 1.020 112 T CA -0.301 61.768 62.100 -0.051 0.000 1.191 112 T CB 0.554 69.387 68.868 -0.058 0.000 1.004 112 T HN 0.206 nan 8.240 nan 0.000 0.498 113 P HA 0.662 nan 4.420 nan 0.000 0.293 113 P C -1.297 176.007 177.300 0.006 0.000 1.291 113 P CA -0.729 62.366 63.100 -0.009 0.000 0.867 113 P CB 1.711 33.402 31.700 -0.015 0.000 1.074 114 V N 3.545 123.468 119.914 0.015 0.000 2.752 114 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 114 V C -2.618 173.510 176.094 0.056 0.000 1.133 114 V CA -1.714 60.613 62.300 0.045 0.000 0.919 114 V CB 1.959 33.821 31.823 0.065 0.000 1.026 114 V HN 0.577 nan 8.190 nan 0.000 0.429 115 P HA 0.454 nan 4.420 nan 0.000 0.276 115 P C -1.209 176.207 177.300 0.193 0.000 1.244 115 P CA -0.204 62.914 63.100 0.029 0.000 0.801 115 P CB 0.523 32.240 31.700 0.028 0.000 1.006 116 H N 0.887 119.961 119.070 0.006 0.000 2.914 116 H HA 0.147 4.703 4.556 -0.000 0.000 0.264 116 H C 0.790 176.122 175.328 0.007 0.000 1.433 116 H CA -0.673 55.379 56.048 0.006 0.000 1.342 116 H CB -1.088 28.677 29.762 0.004 0.000 1.582 116 H HN 0.419 nan 8.280 nan 0.000 0.525 117 N N 1.525 120.297 118.700 0.120 0.000 1.433 117 N HA -0.188 4.552 4.740 -0.000 0.000 0.382 117 N C 0.924 176.469 175.510 0.058 0.000 1.205 117 N CA 1.123 54.217 53.050 0.074 0.000 0.766 117 N CB 0.618 39.134 38.487 0.049 0.000 0.975 117 N HN 0.822 nan 8.380 nan 0.000 0.541 118 G N 2.931 111.757 108.800 0.044 0.000 2.766 118 G HA2 0.260 4.220 3.960 -0.000 0.000 0.206 118 G HA3 0.260 4.220 3.960 -0.000 0.000 0.206 118 G C -0.049 174.861 174.900 0.017 0.000 2.072 118 G CA 0.463 45.578 45.100 0.025 0.000 0.798 118 G HN 0.761 nan 8.290 nan 0.000 0.703 119 C N -1.546 117.760 119.300 0.010 0.000 2.771 119 C HA 0.798 5.258 4.460 -0.000 0.000 0.333 119 C C 0.385 175.379 174.990 0.006 0.000 1.267 119 C CA -1.250 57.772 59.018 0.005 0.000 1.721 119 C CB 1.471 29.208 27.740 -0.005 0.000 2.222 119 C HN 0.563 nan 8.230 nan 0.000 0.485 120 R N 2.317 122.820 120.500 0.004 0.000 2.441 120 R HA 0.269 4.609 4.340 -0.000 0.000 0.300 120 R C -1.831 174.474 176.300 0.008 0.000 1.284 120 R CA -0.649 55.457 56.100 0.011 0.000 1.069 120 R CB -0.042 30.264 30.300 0.009 0.000 1.087 120 R HN 0.670 nan 8.270 nan 0.000 0.519 121 P HA -0.035 nan 4.420 nan 0.000 0.267 121 P C -0.885 176.424 177.300 0.015 0.000 1.200 121 P CA -0.031 63.072 63.100 0.005 0.000 0.772 121 P CB 0.618 32.355 31.700 0.061 0.000 0.855 122 K N 1.522 121.898 120.400 -0.040 0.000 2.286 122 K HA 0.059 4.379 4.320 -0.000 0.000 0.256 122 K C 1.247 177.896 176.600 0.082 0.000 0.999 122 K CA -0.458 55.824 56.287 -0.008 0.000 0.908 122 K CB 0.764 33.226 32.500 -0.064 0.000 0.981 122 K HN 0.200 nan 8.250 nan 0.000 0.500 123 K N 1.039 121.483 120.400 0.073 0.000 2.001 123 K HA -0.261 4.059 4.320 -0.000 0.000 0.223 123 K C 1.782 178.474 176.600 0.154 0.000 1.055 123 K CA 2.160 58.500 56.287 0.088 0.000 0.965 123 K CB -0.192 32.343 32.500 0.059 0.000 0.730 123 K HN 0.580 nan 8.250 nan 0.000 0.449 124 K N -0.785 119.737 120.400 0.203 0.000 2.397 124 K HA -0.207 4.113 4.320 -0.000 0.000 0.202 124 K C 1.026 177.772 176.600 0.245 0.000 1.043 124 K CA 1.436 57.876 56.287 0.255 0.000 0.934 124 K CB -0.127 32.607 32.500 0.391 0.000 0.743 124 K HN 0.183 nan 8.250 nan 0.000 0.485 125 F N -0.607 119.341 119.950 -0.004 0.000 2.724 125 F HA 0.210 4.737 4.527 -0.000 0.000 0.310 125 F C 1.392 177.194 175.800 0.003 0.000 1.107 125 F CA -0.463 57.538 58.000 0.001 0.000 1.218 125 F CB 0.299 39.306 39.000 0.012 0.000 1.042 125 F HN -0.178 nan 8.300 nan 0.000 0.540 126 R N 0.523 121.106 120.500 0.138 0.000 2.240 126 R HA 0.192 4.532 4.340 -0.000 0.000 0.123 126 R C 0.355 176.679 176.300 0.041 0.000 0.659 126 R CA -0.312 55.838 56.100 0.083 0.000 1.732 126 R CB 0.111 30.448 30.300 0.061 0.000 0.775 126 R HN -0.153 nan 8.270 nan 0.000 0.653 127 K N -0.958 119.458 120.400 0.026 0.000 3.203 127 K HA -0.158 4.162 4.320 -0.000 0.000 0.270 127 K C -1.130 175.471 176.600 0.002 0.000 1.132 127 K CA 0.786 57.078 56.287 0.008 0.000 0.794 127 K CB -1.618 30.879 32.500 -0.004 0.000 1.270 127 K HN 0.652 nan 8.250 nan 0.000 0.491 128 A N -0.539 122.286 122.820 0.009 0.000 2.552 128 A HA 0.885 5.205 4.320 -0.000 0.000 0.288 128 A C -0.081 177.508 177.584 0.007 0.000 1.193 128 A CA 0.337 52.378 52.037 0.006 0.000 0.713 128 A CB 2.086 21.092 19.000 0.011 0.000 1.305 128 A HN 0.649 nan 8.150 nan 0.000 0.424 129 S N 0.000 115.703 115.700 0.005 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.202 58.200 0.004 0.000 1.107 129 S CB 0.000 63.203 63.200 0.006 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517