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 3kiu_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 0.000 176.566 176.600 -0.058 0.000 0.988 11 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 11 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 12 R N 2.126 122.623 120.500 -0.006 0.000 2.585 12 R HA 0.002 4.342 4.340 -0.000 0.000 0.275 12 R C -0.830 175.500 176.300 0.050 0.000 1.018 12 R CA 1.101 57.214 56.100 0.023 0.000 1.072 12 R CB 0.348 30.674 30.300 0.043 0.000 0.953 12 R HN 0.305 nan 8.270 nan 0.000 0.419 13 Q N 1.968 121.797 119.800 0.049 0.000 2.511 13 Q HA 0.537 4.877 4.340 -0.000 0.000 0.289 13 Q C -1.564 174.476 176.000 0.066 0.000 1.021 13 Q CA -1.096 54.757 55.803 0.084 0.000 0.785 13 Q CB 2.639 31.405 28.738 0.047 0.000 1.472 13 Q HN 0.507 nan 8.270 nan 0.000 0.411 14 V N -3.251 116.710 119.914 0.079 0.000 3.178 14 V HA 0.868 4.988 4.120 -0.000 0.000 0.302 14 V C -0.707 175.418 176.094 0.051 0.000 1.262 14 V CA -0.346 61.985 62.300 0.052 0.000 1.030 14 V CB 1.540 33.390 31.823 0.044 0.000 1.074 14 V HN 0.938 nan 8.190 nan 0.000 0.438 15 A N 1.304 124.144 122.820 0.033 0.000 2.343 15 A HA 0.576 4.896 4.320 -0.000 0.000 0.223 15 A C 1.085 178.679 177.584 0.015 0.000 1.214 15 A CA 0.739 52.792 52.037 0.027 0.000 0.900 15 A CB 0.096 19.108 19.000 0.021 0.000 0.942 15 A HN 1.281 nan 8.150 nan 0.000 0.507 16 S N -0.031 115.677 115.700 0.013 0.000 2.577 16 S HA 0.612 5.082 4.470 -0.000 0.000 0.294 16 S C 0.304 174.904 174.600 0.000 0.000 1.161 16 S CA 0.101 58.303 58.200 0.003 0.000 1.143 16 S CB 0.177 63.379 63.200 0.003 0.000 0.991 16 S HN 0.671 nan 8.310 nan 0.000 0.475 17 G N 3.609 112.403 108.800 -0.010 0.000 3.253 17 G HA2 0.652 4.612 3.960 -0.000 0.000 0.175 17 G HA3 0.652 4.612 3.960 -0.000 0.000 0.175 17 G C -1.097 173.773 174.900 -0.050 0.000 1.098 17 G CA -0.672 44.417 45.100 -0.017 0.000 0.790 17 G HN 0.595 nan 8.290 nan 0.000 0.648 18 R N -1.315 119.142 120.500 -0.071 0.000 2.739 18 R HA 0.668 5.008 4.340 -0.000 0.000 0.271 18 R C -1.516 174.688 176.300 -0.160 0.000 1.010 18 R CA -0.685 55.321 56.100 -0.156 0.000 0.897 18 R CB 2.428 32.569 30.300 -0.265 0.000 1.236 18 R HN 0.722 nan 8.270 nan 0.000 0.466 19 A N 1.908 124.594 122.820 -0.223 0.000 2.332 19 A HA 0.570 4.890 4.320 -0.000 0.000 0.300 19 A C -1.622 175.847 177.584 -0.192 0.000 1.153 19 A CA -0.439 51.520 52.037 -0.129 0.000 0.764 19 A CB 0.603 19.566 19.000 -0.062 0.000 1.174 19 A HN 0.642 nan 8.150 nan 0.000 0.467 20 Y N 1.548 121.871 120.300 0.039 0.000 2.342 20 Y HA 0.572 5.122 4.550 -0.000 0.000 0.334 20 Y C -0.213 175.728 175.900 0.068 0.000 1.067 20 Y CA -0.467 57.663 58.100 0.050 0.000 1.128 20 Y CB 1.862 40.351 38.460 0.049 0.000 1.200 20 Y HN 0.514 nan 8.280 nan 0.000 0.464 21 I N 2.896 123.617 120.570 0.251 0.000 2.382 21 I HA 0.162 4.332 4.170 -0.000 0.000 0.286 21 I C -0.817 175.413 176.117 0.189 0.000 1.002 21 I CA -0.656 60.748 61.300 0.174 0.000 1.135 21 I CB 1.046 39.104 38.000 0.096 0.000 1.288 21 I HN 0.511 nan 8.210 nan 0.000 0.448 22 H N 5.634 124.755 119.070 0.085 0.000 2.690 22 H HA 0.768 5.324 4.556 -0.000 0.000 0.280 22 H C -0.554 174.806 175.328 0.053 0.000 1.138 22 H CA -0.463 55.622 56.048 0.061 0.000 1.241 22 H CB 0.815 30.604 29.762 0.046 0.000 1.394 22 H HN 0.689 nan 8.280 nan 0.000 0.489 23 A N 4.035 126.768 122.820 -0.146 0.000 2.253 23 A HA 0.515 4.835 4.320 -0.000 0.000 0.316 23 A C -0.589 176.889 177.584 -0.177 0.000 1.327 23 A CA -0.348 51.622 52.037 -0.112 0.000 0.917 23 A CB 0.083 19.032 19.000 -0.085 0.000 1.162 23 A HN 0.682 nan 8.150 nan 0.000 0.535 24 S N 2.084 117.728 115.700 -0.093 0.000 2.733 24 S HA 0.473 4.943 4.470 -0.000 0.000 0.294 24 S C 0.351 175.023 174.600 0.120 0.000 1.149 24 S CA -0.613 57.599 58.200 0.020 0.000 1.034 24 S CB 0.154 63.373 63.200 0.032 0.000 1.015 24 S HN 0.550 nan 8.310 nan 0.000 0.486 25 Y N 2.527 122.830 120.300 0.006 0.000 2.624 25 Y HA -0.416 4.134 4.550 -0.000 0.000 0.241 25 Y C 2.536 178.452 175.900 0.026 0.000 1.418 25 Y CA 2.493 60.603 58.100 0.016 0.000 0.956 25 Y CB -0.723 37.751 38.460 0.023 0.000 0.745 25 Y HN 0.793 nan 8.280 nan 0.000 0.550 26 N N 0.196 119.020 118.700 0.206 0.000 2.416 26 N HA -0.067 4.673 4.740 -0.000 0.000 0.177 26 N C -0.066 175.501 175.510 0.094 0.000 1.036 26 N CA 1.034 54.161 53.050 0.129 0.000 0.901 26 N CB 0.019 38.576 38.487 0.117 0.000 0.976 26 N HN 0.548 nan 8.380 nan 0.000 0.444 27 N N -1.929 116.830 118.700 0.099 0.000 3.185 27 N HA 0.240 4.980 4.740 -0.000 0.000 0.238 27 N C -2.064 173.505 175.510 0.098 0.000 1.451 27 N CA -0.418 52.688 53.050 0.093 0.000 0.888 27 N CB 1.380 39.932 38.487 0.109 0.000 1.413 27 N HN -0.250 nan 8.380 nan 0.000 0.511 28 T N 1.251 115.865 114.554 0.100 0.000 2.893 28 T HA 0.638 4.988 4.350 -0.000 0.000 0.293 28 T C -1.109 173.678 174.700 0.144 0.000 1.027 28 T CA -0.480 61.684 62.100 0.106 0.000 0.988 28 T CB 0.747 69.652 68.868 0.061 0.000 1.043 28 T HN 0.480 nan 8.240 nan 0.000 0.461 29 I N 2.857 123.538 120.570 0.185 0.000 2.644 29 I HA 0.662 4.832 4.170 -0.000 0.000 0.291 29 I C -1.447 174.793 176.117 0.204 0.000 1.180 29 I CA -1.113 60.308 61.300 0.202 0.000 1.040 29 I CB 1.437 39.555 38.000 0.198 0.000 1.255 29 I HN 0.524 nan 8.210 nan 0.000 0.422 30 V N 2.931 122.958 119.914 0.188 0.000 2.555 30 V HA 0.708 4.828 4.120 -0.000 0.000 0.302 30 V C -0.367 175.854 176.094 0.211 0.000 1.038 30 V CA -0.345 62.060 62.300 0.175 0.000 0.887 30 V CB 1.391 33.281 31.823 0.112 0.000 0.991 30 V HN 0.793 nan 8.190 nan 0.000 0.434 31 T N 4.847 119.537 114.554 0.226 0.000 2.861 31 T HA 0.712 5.062 4.350 -0.000 0.000 0.287 31 T C -0.739 174.081 174.700 0.200 0.000 1.003 31 T CA -0.384 61.865 62.100 0.249 0.000 0.977 31 T CB 1.079 70.077 68.868 0.218 0.000 0.996 31 T HN 0.675 nan 8.240 nan 0.000 0.448 32 I N 4.732 125.384 120.570 0.136 0.000 2.328 32 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 32 I C 1.107 177.259 176.117 0.058 0.000 1.012 32 I CA -0.533 60.804 61.300 0.062 0.000 1.195 32 I CB 1.631 39.630 38.000 -0.001 0.000 1.350 32 I HN 0.697 nan 8.210 nan 0.000 0.464 33 T N 1.247 115.845 114.554 0.072 0.000 2.880 33 T HA 0.487 4.837 4.350 -0.000 0.000 0.279 33 T C -0.199 174.517 174.700 0.027 0.000 0.990 33 T CA -0.721 61.425 62.100 0.077 0.000 0.938 33 T CB 1.702 70.667 68.868 0.162 0.000 1.206 33 T HN 0.526 nan 8.240 nan 0.000 0.573 34 D N -0.688 119.734 120.400 0.037 0.000 2.560 34 D HA 0.410 5.050 4.640 -0.000 0.000 0.277 34 D C -1.981 174.333 176.300 0.023 0.000 1.194 34 D CA -2.029 51.987 54.000 0.027 0.000 1.092 34 D CB -0.583 40.239 40.800 0.037 0.000 1.169 34 D HN 0.247 nan 8.370 nan 0.000 0.607 35 P HA -0.042 nan 4.420 nan 0.000 0.216 35 P C 0.152 177.468 177.300 0.027 0.000 1.150 35 P CA 1.333 64.444 63.100 0.017 0.000 0.837 35 P CB 0.107 31.818 31.700 0.018 0.000 0.786 36 D N -2.522 117.900 120.400 0.037 0.000 2.340 36 D HA 0.211 4.851 4.640 -0.000 0.000 0.217 36 D C 1.199 177.541 176.300 0.070 0.000 1.081 36 D CA 0.486 54.513 54.000 0.046 0.000 0.842 36 D CB -0.220 40.601 40.800 0.036 0.000 0.934 36 D HN 0.065 nan 8.370 nan 0.000 0.511 37 G N 1.427 110.282 108.800 0.091 0.000 2.142 37 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.225 37 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.225 37 G C -0.100 174.864 174.900 0.106 0.000 1.015 37 G CA -0.561 44.632 45.100 0.154 0.000 0.716 37 G HN 0.211 nan 8.290 nan 0.000 0.508 38 N N 1.682 120.425 118.700 0.071 0.000 2.558 38 N HA 0.344 5.084 4.740 -0.000 0.000 0.233 38 N C -2.747 172.792 175.510 0.049 0.000 1.038 38 N CA -1.156 51.923 53.050 0.049 0.000 0.934 38 N CB 1.217 39.728 38.487 0.040 0.000 1.175 38 N HN 0.072 nan 8.380 nan 0.000 0.512 39 P HA -0.114 nan 4.420 nan 0.000 0.255 39 P C 0.774 178.088 177.300 0.022 0.000 1.132 39 P CA 0.343 63.478 63.100 0.058 0.000 0.766 39 P CB 0.432 32.165 31.700 0.055 0.000 0.715 40 I N 0.933 121.479 120.570 -0.039 0.000 3.081 40 I HA 0.141 4.311 4.170 -0.000 0.000 0.274 40 I C 1.081 177.009 176.117 -0.316 0.000 1.178 40 I CA 1.172 62.347 61.300 -0.209 0.000 1.460 40 I CB -0.654 37.166 38.000 -0.299 0.000 1.137 40 I HN 0.328 nan 8.210 nan 0.000 0.443 41 T N 1.382 115.854 114.554 -0.137 0.000 2.927 41 T HA 0.415 4.765 4.350 -0.000 0.000 0.350 41 T C -2.244 172.487 174.700 0.052 0.000 1.746 41 T CA -0.739 61.296 62.100 -0.108 0.000 1.081 41 T CB 1.196 69.889 68.868 -0.291 0.000 1.551 41 T HN 0.305 nan 8.240 nan 0.000 0.489 42 W N 1.306 122.568 121.300 -0.063 0.000 3.060 42 W HA 0.872 5.532 4.660 -0.000 0.000 0.346 42 W C -1.111 175.394 176.519 -0.024 0.000 1.194 42 W CA -1.074 56.253 57.345 -0.030 0.000 1.105 42 W CB 0.851 30.298 29.460 -0.022 0.000 1.487 42 W HN 0.897 nan 8.180 nan 0.000 0.592 43 S N 0.333 116.112 115.700 0.132 0.000 2.597 43 S HA 0.595 5.065 4.470 -0.000 0.000 0.274 43 S C -1.102 173.621 174.600 0.204 0.000 1.132 43 S CA 0.154 58.308 58.200 -0.076 0.000 0.835 43 S CB 0.981 64.084 63.200 -0.162 0.000 1.092 43 S HN 1.150 nan 8.310 nan 0.000 0.457 44 S N 0.908 116.702 115.700 0.157 0.000 2.727 44 S HA 0.652 5.122 4.470 -0.000 0.000 0.278 44 S C 1.083 175.752 174.600 0.114 0.000 1.186 44 S CA -0.119 58.190 58.200 0.181 0.000 0.836 44 S CB 0.559 63.922 63.200 0.272 0.000 1.186 44 S HN 1.444 nan 8.310 nan 0.000 0.499 45 G N -0.093 108.781 108.800 0.123 0.000 2.498 45 G HA2 0.177 4.137 3.960 -0.000 0.000 0.219 45 G HA3 0.177 4.137 3.960 -0.000 0.000 0.219 45 G C 1.095 176.082 174.900 0.144 0.000 1.119 45 G CA 0.802 45.981 45.100 0.131 0.000 0.766 45 G HN 1.178 nan 8.290 nan 0.000 0.552 46 G N 0.256 109.140 108.800 0.140 0.000 2.426 46 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.214 46 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.214 46 G C 1.686 176.639 174.900 0.088 0.000 1.156 46 G CA 0.870 46.048 45.100 0.131 0.000 0.802 46 G HN 0.266 nan 8.290 nan 0.000 0.534 47 V N 1.929 121.883 119.914 0.066 0.000 2.380 47 V HA -0.105 4.015 4.120 -0.000 0.000 0.251 47 V C 1.578 177.634 176.094 -0.064 0.000 1.063 47 V CA 0.636 62.906 62.300 -0.050 0.000 1.055 47 V CB -0.558 31.163 31.823 -0.170 0.000 0.657 47 V HN 0.182 nan 8.190 nan 0.000 0.455 48 I N 0.615 121.157 120.570 -0.046 0.000 3.079 48 I HA 0.193 4.363 4.170 -0.000 0.000 0.295 48 I C 1.853 177.918 176.117 -0.087 0.000 1.094 48 I CA 0.428 61.667 61.300 -0.101 0.000 1.295 48 I CB 0.032 37.956 38.000 -0.126 0.000 1.443 48 I HN 0.186 nan 8.210 nan 0.000 0.607 49 G N 2.788 111.483 108.800 -0.175 0.000 2.916 49 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.205 49 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.205 49 G C 0.430 175.308 174.900 -0.037 0.000 1.163 49 G CA 0.092 45.118 45.100 -0.123 0.000 0.821 49 G HN 0.505 nan 8.290 nan 0.000 0.515 50 Y N -0.335 119.980 120.300 0.024 0.000 2.301 50 Y HA 0.451 5.000 4.550 -0.000 0.000 0.325 50 Y C 0.685 176.609 175.900 0.039 0.000 1.203 50 Y CA -0.713 57.409 58.100 0.037 0.000 1.255 50 Y CB 1.297 39.781 38.460 0.039 0.000 1.232 50 Y HN -0.051 nan 8.280 nan 0.000 0.501 51 K N 1.144 121.688 120.400 0.241 0.000 2.508 51 K HA 0.593 4.913 4.320 -0.000 0.000 0.260 51 K C 0.095 176.741 176.600 0.076 0.000 0.949 51 K CA 0.179 56.544 56.287 0.130 0.000 0.834 51 K CB 1.953 34.517 32.500 0.107 0.000 1.365 51 K HN 0.806 nan 8.250 nan 0.000 0.437 52 G N 1.346 110.183 108.800 0.060 0.000 2.523 52 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.271 52 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.271 52 G C 0.715 175.631 174.900 0.027 0.000 1.146 52 G CA 0.706 45.829 45.100 0.039 0.000 0.961 52 G HN 1.001 nan 8.290 nan 0.000 0.549 53 S N 0.484 116.188 115.700 0.007 0.000 2.421 53 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 53 S C 2.051 176.626 174.600 -0.041 0.000 1.035 53 S CA 1.264 59.464 58.200 -0.000 0.000 0.953 53 S CB -0.199 63.001 63.200 -0.000 0.000 0.810 53 S HN 0.807 nan 8.310 nan 0.000 0.497 54 R N 1.939 122.382 120.500 -0.096 0.000 2.261 54 R HA 0.014 4.354 4.340 -0.000 0.000 0.236 54 R C 1.839 177.984 176.300 -0.260 0.000 1.141 54 R CA 1.141 57.096 56.100 -0.243 0.000 1.001 54 R CB -0.469 29.609 30.300 -0.370 0.000 0.866 54 R HN 0.508 nan 8.270 nan 0.000 0.468 55 K N 0.162 120.513 120.400 -0.081 0.000 2.362 55 K HA -0.039 4.281 4.320 -0.000 0.000 0.200 55 K C 1.923 178.539 176.600 0.027 0.000 1.046 55 K CA 1.051 57.354 56.287 0.026 0.000 0.952 55 K CB 0.081 32.631 32.500 0.083 0.000 0.753 55 K HN 0.310 nan 8.250 nan 0.000 0.466 56 G N 0.897 109.696 108.800 -0.001 0.000 2.744 56 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.211 56 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.211 56 G C 0.576 175.473 174.900 -0.005 0.000 1.146 56 G CA -0.104 45.003 45.100 0.012 0.000 0.787 56 G HN 0.208 nan 8.290 nan 0.000 0.534 57 T N 2.044 116.582 114.554 -0.027 0.000 2.934 57 T HA 0.106 4.456 4.350 -0.000 0.000 0.321 57 T C -0.475 174.248 174.700 0.038 0.000 1.080 57 T CA -0.513 61.585 62.100 -0.003 0.000 1.132 57 T CB 1.324 70.183 68.868 -0.014 0.000 1.039 57 T HN 0.020 nan 8.240 nan 0.000 0.543 58 P HA -0.078 nan 4.420 nan 0.000 0.223 58 P C 1.014 178.378 177.300 0.107 0.000 1.151 58 P CA 0.832 63.965 63.100 0.054 0.000 0.787 58 P CB -0.077 31.646 31.700 0.039 0.000 0.788 59 Y N 1.814 122.136 120.300 0.036 0.000 2.184 59 Y HA 0.061 4.611 4.550 -0.000 0.000 0.290 59 Y C 2.556 178.528 175.900 0.120 0.000 1.129 59 Y CA 1.473 59.616 58.100 0.072 0.000 1.144 59 Y CB -1.155 37.358 38.460 0.089 0.000 0.995 59 Y HN -0.073 nan 8.280 nan 0.000 0.513 60 A N 0.827 123.649 122.820 0.003 0.000 1.972 60 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 60 A C 2.389 179.941 177.584 -0.053 0.000 1.169 60 A CA 1.749 53.787 52.037 0.001 0.000 0.635 60 A CB -1.444 17.706 19.000 0.252 0.000 0.810 60 A HN 0.627 nan 8.150 nan 0.000 0.446 61 A N -0.799 122.013 122.820 -0.013 0.000 2.019 61 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 61 A C 2.121 179.684 177.584 -0.035 0.000 1.164 61 A CA 1.676 53.710 52.037 -0.004 0.000 0.644 61 A CB -0.443 18.564 19.000 0.011 0.000 0.805 61 A HN 0.711 nan 8.150 nan 0.000 0.449 62 Q N -0.464 119.289 119.800 -0.077 0.000 1.941 62 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 62 Q C 1.885 177.809 176.000 -0.126 0.000 0.982 62 Q CA 1.259 57.014 55.803 -0.082 0.000 0.839 62 Q CB -0.241 28.455 28.738 -0.071 0.000 0.904 62 Q HN 0.444 nan 8.270 nan 0.000 0.427 63 L N 0.813 121.887 121.223 -0.248 0.000 2.064 63 L HA -0.288 4.052 4.340 -0.000 0.000 0.216 63 L C 2.510 179.305 176.870 -0.125 0.000 1.077 63 L CA 2.064 56.773 54.840 -0.218 0.000 0.766 63 L CB -1.923 39.949 42.059 -0.313 0.000 0.890 63 L HN 0.440 nan 8.230 nan 0.000 0.435 64 A N 0.048 122.814 122.820 -0.089 0.000 1.829 64 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 64 A C 2.542 180.105 177.584 -0.036 0.000 1.207 64 A CA 2.394 54.405 52.037 -0.043 0.000 0.622 64 A CB -1.093 17.911 19.000 0.007 0.000 0.846 64 A HN 0.413 nan 8.150 nan 0.000 0.447 65 A N -0.662 122.147 122.820 -0.018 0.000 2.009 65 A HA -0.174 4.146 4.320 -0.000 0.000 0.222 65 A C 2.159 179.728 177.584 -0.026 0.000 1.175 65 A CA 1.941 53.972 52.037 -0.010 0.000 0.651 65 A CB -0.763 18.235 19.000 -0.004 0.000 0.815 65 A HN 0.526 nan 8.150 nan 0.000 0.459 66 L N -1.010 120.188 121.223 -0.042 0.000 1.960 66 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 66 L C 2.518 179.357 176.870 -0.052 0.000 1.090 66 L CA 1.577 56.391 54.840 -0.043 0.000 0.759 66 L CB -0.890 41.139 42.059 -0.051 0.000 0.892 66 L HN 0.458 nan 8.230 nan 0.000 0.436 67 D N 0.345 120.702 120.400 -0.071 0.000 2.280 67 D HA -0.223 4.417 4.640 -0.000 0.000 0.206 67 D C 1.857 178.101 176.300 -0.094 0.000 0.988 67 D CA 1.414 55.363 54.000 -0.086 0.000 0.886 67 D CB 0.379 41.113 40.800 -0.111 0.000 0.914 67 D HN 0.366 nan 8.370 nan 0.000 0.473 68 A N 0.897 123.670 122.820 -0.078 0.000 1.840 68 A HA 0.105 4.425 4.320 -0.000 0.000 0.214 68 A C 2.495 180.047 177.584 -0.054 0.000 1.198 68 A CA 2.093 54.089 52.037 -0.069 0.000 0.608 68 A CB -0.935 18.050 19.000 -0.025 0.000 0.839 68 A HN 0.308 nan 8.150 nan 0.000 0.443 69 A N -0.256 122.543 122.820 -0.036 0.000 1.873 69 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 69 A C 2.125 179.695 177.584 -0.023 0.000 1.186 69 A CA 2.029 54.051 52.037 -0.025 0.000 0.616 69 A CB -0.559 18.431 19.000 -0.018 0.000 0.823 69 A HN 0.536 nan 8.150 nan 0.000 0.442 70 K N -0.073 120.310 120.400 -0.028 0.000 2.127 70 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 70 K C 1.970 178.563 176.600 -0.013 0.000 1.047 70 K CA 2.008 58.282 56.287 -0.022 0.000 0.927 70 K CB -0.154 32.327 32.500 -0.033 0.000 0.716 70 K HN 0.490 nan 8.250 nan 0.000 0.450 71 K N -0.586 119.795 120.400 -0.033 0.000 2.116 71 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 71 K C 2.091 178.699 176.600 0.014 0.000 1.052 71 K CA 0.916 57.190 56.287 -0.021 0.000 0.952 71 K CB -0.018 32.425 32.500 -0.094 0.000 0.729 71 K HN 0.177 nan 8.250 nan 0.000 0.446 72 A N 1.356 124.160 122.820 -0.027 0.000 2.015 72 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 72 A C 2.087 179.705 177.584 0.058 0.000 1.163 72 A CA 1.177 53.204 52.037 -0.016 0.000 0.646 72 A CB -0.349 18.631 19.000 -0.033 0.000 0.806 72 A HN 0.128 nan 8.150 nan 0.000 0.448 73 M N -0.339 119.288 119.600 0.045 0.000 2.086 73 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 73 M C 2.572 178.919 176.300 0.078 0.000 1.067 73 M CA 1.671 56.999 55.300 0.047 0.000 1.116 73 M CB -1.476 31.138 32.600 0.024 0.000 1.348 73 M HN 0.475 nan 8.290 nan 0.000 0.407 74 A N -0.376 122.506 122.820 0.104 0.000 1.917 74 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 74 A C 1.721 179.380 177.584 0.125 0.000 1.182 74 A CA 1.645 53.747 52.037 0.109 0.000 0.633 74 A CB -1.175 17.909 19.000 0.140 0.000 0.819 74 A HN 0.515 nan 8.150 nan 0.000 0.448 75 Y N -0.380 119.914 120.300 -0.009 0.000 2.502 75 Y HA 0.326 4.876 4.550 -0.000 0.000 0.295 75 Y C 1.689 177.588 175.900 -0.002 0.000 1.193 75 Y CA 0.045 58.143 58.100 -0.003 0.000 1.295 75 Y CB -0.524 37.937 38.460 0.002 0.000 1.059 75 Y HN 0.492 nan 8.280 nan 0.000 0.514 76 G N 0.675 109.549 108.800 0.123 0.000 2.248 76 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 76 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 76 G C -0.115 174.823 174.900 0.064 0.000 1.082 76 G CA 0.049 45.190 45.100 0.068 0.000 0.863 76 G HN 0.196 nan 8.290 nan 0.000 0.495 77 M N -0.110 119.528 119.600 0.064 0.000 2.277 77 M HA 0.633 5.113 4.480 -0.000 0.000 0.350 77 M C 1.023 177.335 176.300 0.022 0.000 1.180 77 M CA 0.116 55.439 55.300 0.038 0.000 1.103 77 M CB 1.108 33.724 32.600 0.027 0.000 1.577 77 M HN 0.343 nan 8.290 nan 0.000 0.459 78 Q N 1.034 120.842 119.800 0.013 0.000 2.361 78 Q HA 0.274 4.614 4.340 -0.000 0.000 0.182 78 Q C -0.357 175.643 176.000 -0.000 0.000 0.650 78 Q CA -0.013 55.794 55.803 0.006 0.000 0.842 78 Q CB 0.284 29.026 28.738 0.007 0.000 1.211 78 Q HN 0.774 nan 8.270 nan 0.000 0.502 79 S N 1.687 117.386 115.700 -0.002 0.000 2.457 79 S HA 0.608 5.078 4.470 -0.000 0.000 0.289 79 S C -0.221 174.370 174.600 -0.015 0.000 1.163 79 S CA -0.610 57.585 58.200 -0.008 0.000 1.078 79 S CB 1.298 64.494 63.200 -0.006 0.000 0.987 79 S HN 0.250 nan 8.310 nan 0.000 0.482 80 V N -0.259 119.641 119.914 -0.023 0.000 2.777 80 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 80 V C -1.440 174.623 176.094 -0.051 0.000 1.112 80 V CA -1.160 61.117 62.300 -0.039 0.000 0.917 80 V CB 1.268 33.066 31.823 -0.041 0.000 1.018 80 V HN 0.766 nan 8.190 nan 0.000 0.426 81 D N 2.629 122.987 120.400 -0.070 0.000 2.302 81 D HA 0.578 5.218 4.640 -0.000 0.000 0.248 81 D C -0.213 176.018 176.300 -0.114 0.000 1.094 81 D CA -0.158 53.795 54.000 -0.078 0.000 0.897 81 D CB 2.026 42.779 40.800 -0.078 0.000 1.200 81 D HN 0.530 nan 8.370 nan 0.000 0.429 82 V N 2.853 122.714 119.914 -0.089 0.000 2.483 82 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 82 V C -0.082 175.959 176.094 -0.089 0.000 1.035 82 V CA -0.609 61.635 62.300 -0.093 0.000 0.896 82 V CB 1.275 33.071 31.823 -0.044 0.000 0.986 82 V HN 0.467 nan 8.190 nan 0.000 0.447 83 I N 5.692 126.197 120.570 -0.108 0.000 2.468 83 I HA 0.400 4.570 4.170 -0.000 0.000 0.284 83 I C -0.405 175.775 176.117 0.104 0.000 1.038 83 I CA -0.764 60.528 61.300 -0.013 0.000 1.083 83 I CB 2.050 40.023 38.000 -0.045 0.000 1.223 83 I HN 0.488 nan 8.210 nan 0.000 0.443 84 V N 4.050 124.015 119.914 0.085 0.000 2.617 84 V HA 0.701 4.821 4.120 -0.000 0.000 0.298 84 V C -0.319 175.830 176.094 0.092 0.000 1.048 84 V CA -0.497 61.854 62.300 0.086 0.000 0.964 84 V CB 1.693 33.541 31.823 0.041 0.000 1.004 84 V HN 0.766 nan 8.190 nan 0.000 0.466 85 R N 2.416 122.960 120.500 0.074 0.000 2.564 85 R HA 0.709 5.049 4.340 -0.000 0.000 0.284 85 R C 0.012 176.279 176.300 -0.055 0.000 1.031 85 R CA -0.046 56.079 56.100 0.042 0.000 0.904 85 R CB 1.989 32.348 30.300 0.098 0.000 1.199 85 R HN 1.769 nan 8.270 nan 0.000 0.443 86 G N 1.006 109.777 108.800 -0.048 0.000 2.746 86 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.685 86 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.685 86 G C -0.942 173.921 174.900 -0.061 0.000 1.350 86 G CA -0.881 44.174 45.100 -0.076 0.000 0.837 86 G HN 0.482 nan 8.290 nan 0.000 0.564 87 T N 0.574 115.092 114.554 -0.059 0.000 2.824 87 T HA 0.883 5.233 4.350 -0.000 0.000 0.282 87 T C 0.587 175.075 174.700 -0.353 0.000 0.993 87 T CA 0.434 62.448 62.100 -0.142 0.000 0.967 87 T CB 1.746 70.565 68.868 -0.083 0.000 0.960 87 T HN 2.100 nan 8.240 nan 0.000 0.441 88 G N 0.078 108.683 108.800 -0.326 0.000 2.506 88 G HA2 0.608 4.568 3.960 -0.000 0.000 0.292 88 G HA3 0.608 4.568 3.960 -0.000 0.000 0.292 88 G C 0.437 175.203 174.900 -0.224 0.000 1.425 88 G CA -0.114 44.760 45.100 -0.377 0.000 0.788 88 G HN 0.742 nan 8.290 nan 0.000 0.490 89 A N -0.137 122.575 122.820 -0.180 0.000 1.844 89 A HA 0.282 4.602 4.320 -0.000 0.000 0.214 89 A C 2.128 179.677 177.584 -0.058 0.000 1.217 89 A CA 2.378 54.357 52.037 -0.096 0.000 0.644 89 A CB -1.227 17.739 19.000 -0.058 0.000 0.850 89 A HN 2.051 nan 8.150 nan 0.000 0.456 90 G N -1.036 107.744 108.800 -0.033 0.000 3.003 90 G HA2 0.339 4.299 3.960 -0.000 0.000 0.266 90 G HA3 0.339 4.299 3.960 -0.000 0.000 0.266 90 G C 0.763 175.652 174.900 -0.018 0.000 0.755 90 G CA 0.163 45.256 45.100 -0.010 0.000 2.061 90 G HN 0.446 nan 8.290 nan 0.000 0.599 91 R N 0.544 121.025 120.500 -0.032 0.000 2.055 91 R HA 0.117 4.457 4.340 -0.000 0.000 0.190 91 R C 1.711 178.002 176.300 -0.015 0.000 1.443 91 R CA 0.335 56.417 56.100 -0.030 0.000 1.188 91 R CB -0.262 30.003 30.300 -0.057 0.000 1.068 91 R HN 0.300 nan 8.270 nan 0.000 0.475 92 E N 0.998 121.186 120.200 -0.020 0.000 2.409 92 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 92 E C 1.640 178.238 176.600 -0.003 0.000 1.024 92 E CA 0.831 57.225 56.400 -0.010 0.000 0.861 92 E CB 0.185 29.877 29.700 -0.013 0.000 0.788 92 E HN 0.222 nan 8.360 nan 0.000 0.521 93 Q N -0.504 119.295 119.800 -0.002 0.000 2.165 93 Q HA 0.109 4.449 4.340 -0.000 0.000 0.197 93 Q C 1.972 177.978 176.000 0.010 0.000 0.952 93 Q CA 1.259 57.067 55.803 0.008 0.000 0.848 93 Q CB -0.202 28.546 28.738 0.016 0.000 0.931 93 Q HN 0.287 nan 8.270 nan 0.000 0.470 94 A N 1.169 123.993 122.820 0.007 0.000 1.978 94 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 94 A C 2.188 179.777 177.584 0.008 0.000 1.170 94 A CA 1.177 53.219 52.037 0.008 0.000 0.636 94 A CB -0.666 18.341 19.000 0.013 0.000 0.810 94 A HN 0.413 nan 8.150 nan 0.000 0.448 95 I N -0.768 119.806 120.570 0.007 0.000 2.045 95 I HA -0.343 3.827 4.170 -0.000 0.000 0.233 95 I C 2.747 178.866 176.117 0.003 0.000 1.048 95 I CA 1.970 63.273 61.300 0.005 0.000 1.313 95 I CB -0.527 37.475 38.000 0.002 0.000 1.043 95 I HN 0.310 nan 8.210 nan 0.000 0.393 96 R N 1.062 121.564 120.500 0.004 0.000 2.140 96 R HA -0.223 4.117 4.340 -0.000 0.000 0.250 96 R C 2.280 178.583 176.300 0.006 0.000 1.150 96 R CA 1.699 57.802 56.100 0.005 0.000 0.966 96 R CB -0.827 29.477 30.300 0.008 0.000 0.869 96 R HN 0.467 nan 8.270 nan 0.000 0.445 97 A N 0.715 123.539 122.820 0.007 0.000 2.194 97 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 97 A C 1.953 179.536 177.584 -0.001 0.000 1.162 97 A CA 1.177 53.217 52.037 0.005 0.000 0.674 97 A CB -0.380 18.620 19.000 0.001 0.000 0.789 97 A HN 0.222 nan 8.150 nan 0.000 0.470 98 L N -1.972 119.250 121.223 -0.001 0.000 2.187 98 L HA -0.102 4.238 4.340 -0.000 0.000 0.197 98 L C 2.712 179.579 176.870 -0.004 0.000 1.090 98 L CA 0.793 55.630 54.840 -0.005 0.000 0.781 98 L CB -0.897 41.159 42.059 -0.005 0.000 0.956 98 L HN 0.396 nan 8.230 nan 0.000 0.463 99 Q N 0.791 120.589 119.800 -0.004 0.000 2.007 99 Q HA -0.264 4.076 4.340 -0.000 0.000 0.214 99 Q C 1.240 177.239 176.000 -0.002 0.000 1.031 99 Q CA 2.021 57.822 55.803 -0.003 0.000 0.886 99 Q CB -0.590 28.147 28.738 -0.002 0.000 0.992 99 Q HN 0.507 nan 8.270 nan 0.000 0.415 100 A N 0.668 123.488 122.820 0.001 0.000 3.051 100 A HA 0.192 4.512 4.320 -0.000 0.000 0.257 100 A C 0.952 178.537 177.584 0.001 0.000 1.785 100 A CA 0.451 52.489 52.037 0.002 0.000 1.420 100 A CB -0.434 18.569 19.000 0.006 0.000 1.063 100 A HN 0.436 nan 8.150 nan 0.000 0.630 101 S N -0.984 114.716 115.700 -0.001 0.000 3.019 101 S HA 0.500 4.970 4.470 -0.000 0.000 0.258 101 S C 1.087 175.685 174.600 -0.003 0.000 1.082 101 S CA 0.841 59.039 58.200 -0.003 0.000 0.836 101 S CB 0.214 63.410 63.200 -0.006 0.000 0.834 101 S HN 1.756 nan 8.310 nan 0.000 0.457 102 G N 1.025 109.824 108.800 -0.002 0.000 3.268 102 G HA2 0.125 4.085 3.960 -0.000 0.000 0.220 102 G HA3 0.125 4.085 3.960 -0.000 0.000 0.220 102 G C -0.609 174.291 174.900 -0.001 0.000 0.942 102 G CA -0.319 44.780 45.100 -0.001 0.000 0.918 102 G HN 0.342 nan 8.290 nan 0.000 0.658 103 L N 0.776 121.997 121.223 -0.003 0.000 2.341 103 L HA 0.615 4.955 4.340 -0.000 0.000 0.267 103 L C 0.025 176.891 176.870 -0.006 0.000 1.009 103 L CA -0.691 54.146 54.840 -0.005 0.000 0.819 103 L CB 1.807 43.861 42.059 -0.009 0.000 1.323 103 L HN 0.301 nan 8.230 nan 0.000 0.425 104 Q N 1.668 121.464 119.800 -0.007 0.000 2.368 104 Q HA 0.314 4.654 4.340 -0.000 0.000 0.256 104 Q C -0.297 175.696 176.000 -0.012 0.000 0.980 104 Q CA -0.546 55.252 55.803 -0.008 0.000 0.887 104 Q CB 1.440 30.174 28.738 -0.006 0.000 1.221 104 Q HN 0.536 nan 8.270 nan 0.000 0.458 105 V N 2.795 122.702 119.914 -0.012 0.000 2.070 105 V HA 0.037 4.157 4.120 -0.000 0.000 0.239 105 V C 0.778 176.862 176.094 -0.016 0.000 1.472 105 V CA 0.079 62.369 62.300 -0.016 0.000 1.453 105 V CB -0.755 31.061 31.823 -0.013 0.000 1.503 105 V HN 0.798 nan 8.190 nan 0.000 0.501 106 K N 2.441 122.830 120.400 -0.019 0.000 2.448 106 K HA -0.101 4.219 4.320 -0.000 0.000 0.200 106 K C 0.660 177.250 176.600 -0.017 0.000 1.045 106 K CA 1.269 57.546 56.287 -0.017 0.000 0.933 106 K CB -0.242 32.246 32.500 -0.019 0.000 0.755 106 K HN 1.080 nan 8.250 nan 0.000 0.481 107 S N -0.966 114.722 115.700 -0.020 0.000 2.858 107 S HA 0.219 4.689 4.470 -0.000 0.000 0.286 107 S C -1.425 173.161 174.600 -0.023 0.000 0.807 107 S CA -1.196 56.994 58.200 -0.018 0.000 0.800 107 S CB -0.005 63.185 63.200 -0.016 0.000 1.005 107 S HN -0.016 nan 8.310 nan 0.000 0.520 108 I N 2.354 122.915 120.570 -0.016 0.000 2.378 108 I HA 0.724 4.894 4.170 -0.000 0.000 0.291 108 I C -0.406 175.706 176.117 -0.007 0.000 0.992 108 I CA -0.538 60.754 61.300 -0.015 0.000 1.154 108 I CB 1.684 39.678 38.000 -0.009 0.000 1.315 108 I HN 0.715 nan 8.210 nan 0.000 0.448 109 V N 4.688 124.599 119.914 -0.006 0.000 2.735 109 V HA 0.415 4.535 4.120 -0.000 0.000 0.310 109 V C -0.768 175.341 176.094 0.024 0.000 1.061 109 V CA -0.856 61.450 62.300 0.009 0.000 0.913 109 V CB 2.250 34.079 31.823 0.010 0.000 1.005 109 V HN 0.744 nan 8.190 nan 0.000 0.428 110 D N 1.935 122.352 120.400 0.029 0.000 2.177 110 D HA 0.458 5.098 4.640 -0.000 0.000 0.247 110 D C -0.450 175.882 176.300 0.053 0.000 1.063 110 D CA -0.091 53.932 54.000 0.039 0.000 0.867 110 D CB 1.643 42.459 40.800 0.028 0.000 1.168 110 D HN 0.590 nan 8.370 nan 0.000 0.445 111 D N 2.538 122.980 120.400 0.069 0.000 2.940 111 D HA 0.112 4.752 4.640 -0.000 0.000 0.366 111 D C -0.844 175.499 176.300 0.071 0.000 1.446 111 D CA -0.332 53.714 54.000 0.078 0.000 0.780 111 D CB 0.149 41.014 40.800 0.109 0.000 1.206 111 D HN 0.264 nan 8.370 nan 0.000 0.454 112 T N 3.021 117.609 114.554 0.057 0.000 2.853 112 T HA 0.223 4.573 4.350 -0.000 0.000 0.298 112 T C -2.183 172.550 174.700 0.056 0.000 0.978 112 T CA -0.609 61.522 62.100 0.050 0.000 1.152 112 T CB 1.115 70.008 68.868 0.041 0.000 0.914 112 T HN 0.207 nan 8.240 nan 0.000 0.539 113 P HA 0.256 nan 4.420 nan 0.000 0.276 113 P C -0.874 176.462 177.300 0.059 0.000 1.264 113 P CA -0.289 62.841 63.100 0.050 0.000 0.769 113 P CB 0.784 32.508 31.700 0.038 0.000 0.840 114 V N 6.415 126.374 119.914 0.075 0.000 2.407 114 V HA 0.443 4.563 4.120 -0.000 0.000 0.291 114 V C -2.291 173.880 176.094 0.127 0.000 1.018 114 V CA -2.262 60.097 62.300 0.098 0.000 0.842 114 V CB 1.612 33.499 31.823 0.107 0.000 0.996 114 V HN 0.495 nan 8.190 nan 0.000 0.426 115 P HA 0.393 nan 4.420 nan 0.000 0.285 115 P C -0.572 176.856 177.300 0.213 0.000 1.259 115 P CA -0.246 62.895 63.100 0.069 0.000 0.794 115 P CB 0.779 32.497 31.700 0.030 0.000 0.940 116 H N 1.482 120.560 119.070 0.014 0.000 2.787 116 H HA 0.154 4.710 4.556 -0.000 0.000 0.302 116 H C 0.030 175.364 175.328 0.011 0.000 1.098 116 H CA -0.387 55.668 56.048 0.012 0.000 1.192 116 H CB -1.596 28.172 29.762 0.010 0.000 1.316 116 H HN 0.567 nan 8.280 nan 0.000 0.590 117 N N -0.618 118.156 118.700 0.123 0.000 2.606 117 N HA -0.119 4.621 4.740 -0.000 0.000 0.274 117 N C 0.637 176.175 175.510 0.047 0.000 1.242 117 N CA 0.155 53.247 53.050 0.070 0.000 0.648 117 N CB -0.606 37.917 38.487 0.059 0.000 0.904 117 N HN 0.636 nan 8.380 nan 0.000 0.550 118 G N -0.092 108.725 108.800 0.029 0.000 2.621 118 G HA2 0.225 4.185 3.960 -0.000 0.000 0.209 118 G HA3 0.225 4.185 3.960 -0.000 0.000 0.209 118 G C 0.313 175.216 174.900 0.005 0.000 1.379 118 G CA 0.429 45.535 45.100 0.010 0.000 0.766 118 G HN 0.542 nan 8.290 nan 0.000 0.599 119 C N 1.024 120.324 119.300 -0.000 0.000 2.398 119 C HA 0.721 5.181 4.460 -0.000 0.000 0.364 119 C C 0.740 175.730 174.990 -0.000 0.000 1.219 119 C CA -0.983 58.031 59.018 -0.006 0.000 2.312 119 C CB 1.004 28.734 27.740 -0.017 0.000 2.428 119 C HN 0.600 nan 8.230 nan 0.000 0.564 120 R N 1.683 122.180 120.500 -0.005 0.000 2.594 120 R HA 0.400 4.740 4.340 -0.000 0.000 0.272 120 R C -2.431 173.864 176.300 -0.009 0.000 1.074 120 R CA -0.388 55.713 56.100 0.001 0.000 1.105 120 R CB 0.080 30.378 30.300 -0.002 0.000 1.008 120 R HN 0.525 nan 8.270 nan 0.000 0.472 121 P HA 0.237 nan 4.420 nan 0.000 0.281 121 P C -0.727 176.549 177.300 -0.041 0.000 1.281 121 P CA -0.679 62.416 63.100 -0.009 0.000 0.811 121 P CB 0.759 32.514 31.700 0.092 0.000 1.154 122 K N 0.204 120.525 120.400 -0.132 0.000 2.797 122 K HA 0.013 4.333 4.320 -0.000 0.000 0.307 122 K C 1.365 177.964 176.600 -0.002 0.000 1.072 122 K CA 0.172 56.392 56.287 -0.113 0.000 0.981 122 K CB -0.058 32.302 32.500 -0.233 0.000 1.078 122 K HN 0.314 nan 8.250 nan 0.000 0.459 123 K N 1.004 121.418 120.400 0.024 0.000 2.168 123 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 123 K C 1.952 178.625 176.600 0.122 0.000 1.049 123 K CA 0.772 57.093 56.287 0.058 0.000 0.974 123 K CB 0.142 32.661 32.500 0.033 0.000 0.792 123 K HN 0.231 nan 8.250 nan 0.000 0.463 124 K N -0.191 120.321 120.400 0.188 0.000 2.160 124 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 124 K C 1.534 178.311 176.600 0.294 0.000 1.047 124 K CA 1.454 57.892 56.287 0.251 0.000 0.930 124 K CB -0.040 32.683 32.500 0.372 0.000 0.720 124 K HN 0.116 nan 8.250 nan 0.000 0.450 125 F N -0.291 119.630 119.950 -0.048 0.000 2.656 125 F HA 0.136 4.663 4.527 -0.000 0.000 0.291 125 F C 1.930 177.712 175.800 -0.030 0.000 1.122 125 F CA 0.237 58.209 58.000 -0.047 0.000 1.427 125 F CB -0.093 38.878 39.000 -0.049 0.000 1.125 125 F HN -0.157 nan 8.300 nan 0.000 0.583 126 R N 0.806 121.405 120.500 0.165 0.000 2.320 126 R HA 0.015 4.355 4.340 -0.000 0.000 0.211 126 R C 1.579 177.908 176.300 0.048 0.000 0.931 126 R CA 0.040 56.191 56.100 0.086 0.000 1.071 126 R CB 0.023 30.358 30.300 0.059 0.000 1.025 126 R HN -0.082 nan 8.270 nan 0.000 0.495 127 K N 0.413 120.836 120.400 0.038 0.000 2.293 127 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 127 K C 0.708 177.312 176.600 0.007 0.000 1.045 127 K CA 0.915 57.209 56.287 0.013 0.000 0.933 127 K CB -0.283 32.212 32.500 -0.008 0.000 0.736 127 K HN 0.154 nan 8.250 nan 0.000 0.463 128 A N 2.314 125.140 122.820 0.010 0.000 2.981 128 A HA 0.088 4.408 4.320 -0.000 0.000 0.280 128 A C 0.672 178.264 177.584 0.013 0.000 1.797 128 A CA 0.089 52.130 52.037 0.008 0.000 1.456 128 A CB -0.436 18.571 19.000 0.011 0.000 1.057 128 A HN 0.149 nan 8.150 nan 0.000 0.602 129 S N 0.000 115.706 115.700 0.009 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.206 58.200 0.010 0.000 1.107 129 S CB 0.000 63.204 63.200 0.007 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517