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 2wrn_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 0.000 176.588 176.600 -0.020 0.000 0.988 11 K CA 0.000 56.260 56.287 -0.044 0.000 0.838 11 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 12 R N 2.556 123.062 120.500 0.011 0.000 2.697 12 R HA 0.004 4.344 4.340 -0.000 0.000 0.265 12 R C -0.872 175.454 176.300 0.044 0.000 1.009 12 R CA 0.868 56.983 56.100 0.026 0.000 1.099 12 R CB 0.416 30.737 30.300 0.035 0.000 0.965 12 R HN 0.240 nan 8.270 nan 0.000 0.428 13 Q N 3.119 122.943 119.800 0.039 0.000 2.292 13 Q HA 0.328 4.668 4.340 -0.000 0.000 0.270 13 Q C -1.438 174.591 176.000 0.048 0.000 1.024 13 Q CA -0.936 54.899 55.803 0.053 0.000 0.768 13 Q CB 2.581 31.340 28.738 0.037 0.000 1.250 13 Q HN 0.526 nan 8.270 nan 0.000 0.447 14 V N -0.475 119.474 119.914 0.058 0.000 2.305 14 V HA 0.490 4.610 4.120 -0.000 0.000 0.275 14 V C 0.906 177.027 176.094 0.045 0.000 1.020 14 V CA -0.527 61.801 62.300 0.046 0.000 0.811 14 V CB 0.753 32.604 31.823 0.046 0.000 1.031 14 V HN 0.893 nan 8.190 nan 0.000 0.439 15 A N 2.896 125.738 122.820 0.037 0.000 2.186 15 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 15 A C 1.465 179.066 177.584 0.028 0.000 1.159 15 A CA 1.603 53.659 52.037 0.033 0.000 0.680 15 A CB -0.122 18.893 19.000 0.025 0.000 0.787 15 A HN 0.965 nan 8.150 nan 0.000 0.467 16 S N -0.906 114.811 115.700 0.029 0.000 2.438 16 S HA 0.585 5.055 4.470 -0.000 0.000 0.293 16 S C 0.340 174.958 174.600 0.030 0.000 1.141 16 S CA -0.014 58.201 58.200 0.025 0.000 1.080 16 S CB 0.655 63.869 63.200 0.023 0.000 0.978 16 S HN 0.663 nan 8.310 nan 0.000 0.479 17 G N 2.975 111.791 108.800 0.027 0.000 3.247 17 G HA2 0.741 4.701 3.960 -0.000 0.000 0.226 17 G HA3 0.741 4.701 3.960 -0.000 0.000 0.226 17 G C -1.165 173.755 174.900 0.033 0.000 1.220 17 G CA -0.796 44.324 45.100 0.034 0.000 0.875 17 G HN 0.762 nan 8.290 nan 0.000 0.606 18 R N -1.247 119.279 120.500 0.043 0.000 2.633 18 R HA 0.536 4.876 4.340 -0.000 0.000 0.256 18 R C -1.952 174.389 176.300 0.068 0.000 1.131 18 R CA -0.438 55.685 56.100 0.039 0.000 0.994 18 R CB 1.351 31.700 30.300 0.082 0.000 1.261 18 R HN 1.024 nan 8.270 nan 0.000 0.446 19 A N 3.960 126.782 122.820 0.003 0.000 2.343 19 A HA 0.631 4.951 4.320 -0.000 0.000 0.308 19 A C -1.808 175.756 177.584 -0.034 0.000 1.092 19 A CA -0.469 51.596 52.037 0.047 0.000 0.751 19 A CB 0.834 19.848 19.000 0.023 0.000 1.203 19 A HN 0.563 nan 8.150 nan 0.000 0.452 20 Y N 1.196 121.514 120.300 0.031 0.000 2.361 20 Y HA 0.601 5.151 4.550 -0.000 0.000 0.332 20 Y C -0.178 175.755 175.900 0.055 0.000 1.101 20 Y CA -0.453 57.670 58.100 0.039 0.000 1.137 20 Y CB 1.727 40.207 38.460 0.034 0.000 1.207 20 Y HN 0.481 nan 8.280 nan 0.000 0.463 21 I N 2.507 123.178 120.570 0.168 0.000 2.439 21 I HA 0.131 4.301 4.170 -0.000 0.000 0.283 21 I C -0.723 175.500 176.117 0.177 0.000 1.023 21 I CA -0.740 60.644 61.300 0.139 0.000 1.100 21 I CB 1.026 39.062 38.000 0.060 0.000 1.238 21 I HN 0.526 nan 8.210 nan 0.000 0.445 22 H N 6.107 125.232 119.070 0.091 0.000 2.565 22 H HA 0.713 5.269 4.556 -0.000 0.000 0.231 22 H C -0.183 175.185 175.328 0.067 0.000 1.692 22 H CA -0.509 55.583 56.048 0.075 0.000 1.269 22 H CB 0.335 30.129 29.762 0.053 0.000 1.615 22 H HN 0.647 nan 8.280 nan 0.000 0.554 23 A N 3.139 125.906 122.820 -0.088 0.000 2.347 23 A HA 0.454 4.774 4.320 -0.000 0.000 0.287 23 A C 0.408 177.923 177.584 -0.115 0.000 1.199 23 A CA 0.108 52.103 52.037 -0.070 0.000 0.851 23 A CB -0.111 18.873 19.000 -0.026 0.000 1.118 23 A HN 0.756 nan 8.150 nan 0.000 0.525 24 S N 2.017 117.688 115.700 -0.049 0.000 2.721 24 S HA 0.605 5.075 4.470 -0.000 0.000 0.296 24 S C 0.363 175.114 174.600 0.250 0.000 1.093 24 S CA -0.280 57.955 58.200 0.058 0.000 0.959 24 S CB 0.142 63.359 63.200 0.027 0.000 1.301 24 S HN 0.513 nan 8.310 nan 0.000 0.550 25 Y N 0.714 121.001 120.300 -0.022 0.000 2.524 25 Y HA 0.394 4.944 4.550 -0.000 0.000 0.270 25 Y C 1.850 177.754 175.900 0.006 0.000 1.094 25 Y CA -0.083 58.010 58.100 -0.013 0.000 1.276 25 Y CB -0.296 38.157 38.460 -0.012 0.000 1.130 25 Y HN 0.524 nan 8.280 nan 0.000 0.536 26 N N 0.332 119.145 118.700 0.189 0.000 2.280 26 N HA 0.042 4.782 4.740 -0.000 0.000 0.192 26 N C -0.323 175.245 175.510 0.096 0.000 1.109 26 N CA 0.395 53.519 53.050 0.123 0.000 0.855 26 N CB 0.268 38.822 38.487 0.111 0.000 0.974 26 N HN 0.263 nan 8.380 nan 0.000 0.482 27 N N -1.147 117.606 118.700 0.089 0.000 4.046 27 N HA 0.067 4.807 4.740 -0.000 0.000 0.217 27 N C -2.085 173.463 175.510 0.063 0.000 1.317 27 N CA -0.239 52.856 53.050 0.074 0.000 0.871 27 N CB 0.509 39.053 38.487 0.095 0.000 1.461 27 N HN -0.215 nan 8.380 nan 0.000 0.489 28 T N 1.370 115.958 114.554 0.056 0.000 2.840 28 T HA 0.560 4.910 4.350 -0.000 0.000 0.287 28 T C -0.560 174.196 174.700 0.093 0.000 0.991 28 T CA -0.400 61.731 62.100 0.051 0.000 0.964 28 T CB 0.505 69.382 68.868 0.016 0.000 0.954 28 T HN 0.496 nan 8.240 nan 0.000 0.438 29 I N 4.083 124.736 120.570 0.139 0.000 2.410 29 I HA 0.603 4.773 4.170 -0.000 0.000 0.286 29 I C -0.718 175.509 176.117 0.183 0.000 1.009 29 I CA -1.181 60.224 61.300 0.176 0.000 1.111 29 I CB 0.813 38.924 38.000 0.184 0.000 1.262 29 I HN 0.504 nan 8.210 nan 0.000 0.443 30 V N 3.367 123.388 119.914 0.179 0.000 2.347 30 V HA 0.594 4.714 4.120 -0.000 0.000 0.280 30 V C -0.132 176.094 176.094 0.218 0.000 1.021 30 V CA -0.209 62.192 62.300 0.169 0.000 0.847 30 V CB 0.993 32.882 31.823 0.110 0.000 0.990 30 V HN 0.776 nan 8.190 nan 0.000 0.444 31 T N 5.632 120.314 114.554 0.213 0.000 2.885 31 T HA 0.789 5.139 4.350 -0.000 0.000 0.285 31 T C -0.617 174.199 174.700 0.194 0.000 1.019 31 T CA -0.485 61.755 62.100 0.232 0.000 1.010 31 T CB 1.146 70.079 68.868 0.107 0.000 1.022 31 T HN 0.677 nan 8.240 nan 0.000 0.466 32 I N 2.893 123.554 120.570 0.152 0.000 2.646 32 I HA 0.554 4.724 4.170 -0.000 0.000 0.299 32 I C 0.426 176.599 176.117 0.093 0.000 1.036 32 I CA -0.772 60.596 61.300 0.113 0.000 1.074 32 I CB 2.585 40.606 38.000 0.036 0.000 1.258 32 I HN 0.772 nan 8.210 nan 0.000 0.430 33 T N -0.534 114.088 114.554 0.113 0.000 2.716 33 T HA 0.577 4.927 4.350 -0.000 0.000 0.286 33 T C -1.030 173.717 174.700 0.078 0.000 1.052 33 T CA -0.882 61.271 62.100 0.089 0.000 1.024 33 T CB 1.862 70.795 68.868 0.107 0.000 1.349 33 T HN 0.551 nan 8.240 nan 0.000 0.525 34 D N -0.939 119.502 120.400 0.068 0.000 2.487 34 D HA 0.428 5.068 4.640 -0.000 0.000 0.262 34 D C -2.513 173.825 176.300 0.063 0.000 1.130 34 D CA -2.604 51.432 54.000 0.060 0.000 1.038 34 D CB -0.415 40.418 40.800 0.054 0.000 1.142 34 D HN 0.238 nan 8.370 nan 0.000 0.575 35 P HA 0.053 nan 4.420 nan 0.000 0.310 35 P C -0.771 176.559 177.300 0.049 0.000 1.512 35 P CA 0.865 63.994 63.100 0.048 0.000 0.753 35 P CB -0.091 31.630 31.700 0.036 0.000 1.608 36 D N -2.876 117.558 120.400 0.056 0.000 2.348 36 D HA 0.208 4.848 4.640 -0.000 0.000 0.283 36 D C 1.432 177.764 176.300 0.054 0.000 1.096 36 D CA 0.516 54.544 54.000 0.047 0.000 0.863 36 D CB 0.113 40.932 40.800 0.032 0.000 1.465 36 D HN 0.074 nan 8.370 nan 0.000 0.515 37 G N 0.704 109.548 108.800 0.073 0.000 2.184 37 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.206 37 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.206 37 G C -0.430 174.456 174.900 -0.022 0.000 0.995 37 G CA -0.560 44.575 45.100 0.057 0.000 0.651 37 G HN 0.300 nan 8.290 nan 0.000 0.511 38 N N 2.206 120.910 118.700 0.007 0.000 2.458 38 N HA 0.439 5.179 4.740 -0.000 0.000 0.270 38 N C -2.507 173.011 175.510 0.012 0.000 1.102 38 N CA -1.576 51.472 53.050 -0.003 0.000 0.967 38 N CB 1.260 39.755 38.487 0.013 0.000 1.078 38 N HN 0.101 nan 8.380 nan 0.000 0.471 39 P HA -0.054 nan 4.420 nan 0.000 0.272 39 P C 0.203 177.537 177.300 0.057 0.000 1.239 39 P CA 0.215 63.335 63.100 0.032 0.000 0.807 39 P CB 0.719 32.437 31.700 0.030 0.000 0.951 40 I N -3.987 116.619 120.570 0.060 0.000 2.958 40 I HA 0.086 4.256 4.170 -0.000 0.000 0.275 40 I C 0.279 176.334 176.117 -0.104 0.000 0.976 40 I CA 0.759 62.068 61.300 0.015 0.000 1.808 40 I CB -0.382 37.594 38.000 -0.039 0.000 1.943 40 I HN 0.306 nan 8.210 nan 0.000 0.363 41 T N 3.662 118.092 114.554 -0.206 0.000 2.971 41 T HA 0.560 4.910 4.350 -0.000 0.000 0.304 41 T C -2.123 172.529 174.700 -0.079 0.000 1.038 41 T CA -0.449 61.457 62.100 -0.324 0.000 1.007 41 T CB 1.100 69.507 68.868 -0.769 0.000 1.055 41 T HN 0.314 nan 8.240 nan 0.000 0.451 42 W N 2.846 124.078 121.300 -0.113 0.000 2.962 42 W HA 0.817 5.477 4.660 -0.000 0.000 0.341 42 W C -1.307 175.187 176.519 -0.042 0.000 1.155 42 W CA -1.169 56.139 57.345 -0.061 0.000 1.165 42 W CB 1.051 30.487 29.460 -0.039 0.000 1.435 42 W HN 0.741 nan 8.180 nan 0.000 0.546 43 S N 1.123 116.905 115.700 0.137 0.000 2.579 43 S HA 0.766 5.236 4.470 -0.000 0.000 0.272 43 S C -0.940 173.800 174.600 0.233 0.000 1.141 43 S CA -0.055 58.131 58.200 -0.022 0.000 0.843 43 S CB 1.506 64.642 63.200 -0.106 0.000 1.122 43 S HN 0.993 nan 8.310 nan 0.000 0.468 44 S N 1.104 116.918 115.700 0.190 0.000 2.752 44 S HA 0.644 5.114 4.470 -0.000 0.000 0.284 44 S C 1.122 175.789 174.600 0.113 0.000 1.189 44 S CA -0.220 58.095 58.200 0.191 0.000 0.835 44 S CB 0.533 63.903 63.200 0.282 0.000 1.192 44 S HN 1.276 nan 8.310 nan 0.000 0.506 45 G N 0.157 109.014 108.800 0.096 0.000 2.450 45 G HA2 0.114 4.074 3.960 -0.000 0.000 0.220 45 G HA3 0.114 4.074 3.960 -0.000 0.000 0.220 45 G C 1.193 176.167 174.900 0.123 0.000 1.130 45 G CA 0.909 46.052 45.100 0.072 0.000 0.760 45 G HN 1.141 nan 8.290 nan 0.000 0.557 46 G N 0.612 109.494 108.800 0.136 0.000 2.394 46 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.214 46 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.214 46 G C 1.683 176.649 174.900 0.111 0.000 1.176 46 G CA 1.091 46.272 45.100 0.135 0.000 0.786 46 G HN 0.317 nan 8.290 nan 0.000 0.533 47 V N 1.580 121.555 119.914 0.102 0.000 2.944 47 V HA -0.055 4.065 4.120 -0.000 0.000 0.265 47 V C 1.151 177.253 176.094 0.013 0.000 1.125 47 V CA 0.459 62.774 62.300 0.024 0.000 1.145 47 V CB -0.909 30.863 31.823 -0.085 0.000 0.725 47 V HN 0.171 nan 8.190 nan 0.000 0.510 48 I N 0.235 120.837 120.570 0.054 0.000 2.924 48 I HA 0.406 4.576 4.170 -0.000 0.000 0.316 48 I C 1.951 178.115 176.117 0.078 0.000 1.014 48 I CA 0.085 61.425 61.300 0.066 0.000 1.106 48 I CB 0.375 38.438 38.000 0.104 0.000 1.311 48 I HN 0.157 nan 8.210 nan 0.000 0.502 49 G N 2.852 111.667 108.800 0.025 0.000 2.562 49 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.223 49 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.223 49 G C 0.432 175.232 174.900 -0.166 0.000 1.102 49 G CA 0.760 45.804 45.100 -0.093 0.000 0.742 49 G HN 0.517 nan 8.290 nan 0.000 0.587 50 Y N 0.341 120.653 120.300 0.021 0.000 2.544 50 Y HA 0.345 4.895 4.550 -0.000 0.000 0.330 50 Y C 0.761 176.682 175.900 0.035 0.000 1.136 50 Y CA 0.316 58.436 58.100 0.033 0.000 1.417 50 Y CB 0.705 39.184 38.460 0.033 0.000 1.229 50 Y HN -0.026 nan 8.280 nan 0.000 0.532 51 K N 2.118 122.592 120.400 0.124 0.000 2.378 51 K HA 0.614 4.934 4.320 -0.000 0.000 0.252 51 K C 0.422 177.084 176.600 0.104 0.000 0.931 51 K CA 0.200 56.543 56.287 0.093 0.000 0.794 51 K CB 1.442 33.965 32.500 0.039 0.000 1.181 51 K HN 0.796 nan 8.250 nan 0.000 0.425 52 G N 1.608 110.463 108.800 0.093 0.000 2.596 52 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.258 52 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.258 52 G C 0.785 175.740 174.900 0.091 0.000 1.207 52 G CA 0.546 45.696 45.100 0.083 0.000 0.954 52 G HN 0.878 nan 8.290 nan 0.000 0.551 53 S N 0.489 116.242 115.700 0.087 0.000 2.377 53 S HA 0.049 4.519 4.470 -0.000 0.000 0.223 53 S C 2.144 176.797 174.600 0.088 0.000 1.030 53 S CA 1.523 59.772 58.200 0.082 0.000 0.970 53 S CB -0.212 63.029 63.200 0.069 0.000 0.830 53 S HN 0.739 nan 8.310 nan 0.000 0.473 54 R N 1.797 122.370 120.500 0.121 0.000 2.193 54 R HA 0.045 4.385 4.340 -0.000 0.000 0.229 54 R C 2.251 178.607 176.300 0.094 0.000 1.110 54 R CA 1.275 57.457 56.100 0.136 0.000 0.988 54 R CB -0.315 30.148 30.300 0.271 0.000 0.871 54 R HN 0.546 nan 8.270 nan 0.000 0.458 55 K N -0.090 120.393 120.400 0.139 0.000 2.034 55 K HA -0.147 4.173 4.320 -0.000 0.000 0.214 55 K C 2.071 178.680 176.600 0.016 0.000 1.051 55 K CA 1.578 57.928 56.287 0.106 0.000 0.931 55 K CB -0.449 32.123 32.500 0.121 0.000 0.715 55 K HN 0.277 nan 8.250 nan 0.000 0.446 56 G N 1.219 110.039 108.800 0.033 0.000 2.708 56 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.210 56 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.210 56 G C 0.574 175.454 174.900 -0.034 0.000 1.141 56 G CA 0.318 45.425 45.100 0.012 0.000 0.788 56 G HN 0.280 nan 8.290 nan 0.000 0.531 57 T N 0.649 115.166 114.554 -0.061 0.000 2.680 57 T HA 0.219 4.569 4.350 -0.000 0.000 0.314 57 T C -0.514 174.133 174.700 -0.087 0.000 1.045 57 T CA -0.763 61.291 62.100 -0.077 0.000 1.025 57 T CB 1.448 70.257 68.868 -0.098 0.000 1.000 57 T HN 0.015 nan 8.240 nan 0.000 0.535 58 P HA -0.015 nan 4.420 nan 0.000 0.220 58 P C 1.179 178.459 177.300 -0.033 0.000 1.154 58 P CA 0.638 63.710 63.100 -0.046 0.000 0.837 58 P CB -0.161 31.521 31.700 -0.029 0.000 0.815 59 Y N 2.482 122.694 120.300 -0.147 0.000 2.030 59 Y HA -0.210 4.340 4.550 -0.000 0.000 0.274 59 Y C 2.638 178.413 175.900 -0.208 0.000 1.153 59 Y CA 2.054 60.062 58.100 -0.154 0.000 1.115 59 Y CB -1.426 36.937 38.460 -0.162 0.000 0.969 59 Y HN -0.056 nan 8.280 nan 0.000 0.488 60 A N 0.658 123.193 122.820 -0.474 0.000 1.940 60 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 60 A C 2.478 179.881 177.584 -0.301 0.000 1.176 60 A CA 2.269 53.947 52.037 -0.598 0.000 0.631 60 A CB -1.613 16.942 19.000 -0.742 0.000 0.814 60 A HN 0.704 nan 8.150 nan 0.000 0.446 61 A N -0.604 122.098 122.820 -0.195 0.000 1.873 61 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 61 A C 2.159 179.675 177.584 -0.114 0.000 1.193 61 A CA 2.135 54.109 52.037 -0.105 0.000 0.629 61 A CB -0.845 18.113 19.000 -0.070 0.000 0.826 61 A HN 0.706 nan 8.150 nan 0.000 0.447 62 Q N -0.294 119.421 119.800 -0.142 0.000 1.906 62 Q HA -0.259 4.081 4.340 -0.000 0.000 0.221 62 Q C 1.980 177.887 176.000 -0.154 0.000 1.021 62 Q CA 2.479 58.204 55.803 -0.131 0.000 0.880 62 Q CB -0.488 28.169 28.738 -0.136 0.000 0.966 62 Q HN 0.622 nan 8.270 nan 0.000 0.418 63 L N 0.236 121.299 121.223 -0.266 0.000 2.119 63 L HA -0.374 3.966 4.340 -0.000 0.000 0.226 63 L C 2.620 179.422 176.870 -0.114 0.000 1.093 63 L CA 1.684 56.396 54.840 -0.214 0.000 0.806 63 L CB -1.098 40.787 42.059 -0.289 0.000 0.902 63 L HN 0.524 nan 8.230 nan 0.000 0.444 64 A N -0.115 122.648 122.820 -0.096 0.000 1.841 64 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 64 A C 2.578 180.139 177.584 -0.037 0.000 1.199 64 A CA 2.212 54.220 52.037 -0.048 0.000 0.621 64 A CB -1.032 17.960 19.000 -0.013 0.000 0.835 64 A HN 0.445 nan 8.150 nan 0.000 0.445 65 A N -0.409 122.394 122.820 -0.029 0.000 1.958 65 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 65 A C 2.206 179.774 177.584 -0.027 0.000 1.178 65 A CA 1.841 53.869 52.037 -0.016 0.000 0.642 65 A CB -0.751 18.240 19.000 -0.015 0.000 0.816 65 A HN 0.523 nan 8.150 nan 0.000 0.453 66 L N -0.558 120.641 121.223 -0.039 0.000 1.961 66 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 66 L C 2.575 179.423 176.870 -0.036 0.000 1.072 66 L CA 1.893 56.712 54.840 -0.035 0.000 0.749 66 L CB -0.766 41.268 42.059 -0.041 0.000 0.889 66 L HN 0.541 nan 8.230 nan 0.000 0.432 67 D N 0.358 120.730 120.400 -0.046 0.000 2.263 67 D HA -0.171 4.469 4.640 -0.000 0.000 0.208 67 D C 1.870 178.130 176.300 -0.067 0.000 0.971 67 D CA 1.238 55.207 54.000 -0.051 0.000 0.867 67 D CB 0.414 41.180 40.800 -0.057 0.000 0.929 67 D HN 0.333 nan 8.370 nan 0.000 0.492 68 A N 0.486 123.269 122.820 -0.062 0.000 2.021 68 A HA 0.291 4.611 4.320 -0.000 0.000 0.216 68 A C 2.309 179.855 177.584 -0.063 0.000 1.163 68 A CA 1.170 53.163 52.037 -0.074 0.000 0.676 68 A CB -0.317 18.664 19.000 -0.033 0.000 0.818 68 A HN 0.312 nan 8.150 nan 0.000 0.453 69 A N 0.471 123.268 122.820 -0.039 0.000 1.819 69 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 69 A C 2.081 179.652 177.584 -0.021 0.000 1.226 69 A CA 1.869 53.891 52.037 -0.025 0.000 0.608 69 A CB -0.770 18.221 19.000 -0.016 0.000 0.877 69 A HN 0.444 nan 8.150 nan 0.000 0.452 70 K N -0.180 120.212 120.400 -0.014 0.000 2.032 70 K HA -0.287 4.033 4.320 -0.000 0.000 0.218 70 K C 2.116 178.724 176.600 0.013 0.000 1.054 70 K CA 2.282 58.570 56.287 0.002 0.000 0.941 70 K CB -0.291 32.209 32.500 0.000 0.000 0.720 70 K HN 0.422 nan 8.250 nan 0.000 0.449 71 K N -0.301 120.091 120.400 -0.014 0.000 2.077 71 K HA -0.253 4.067 4.320 -0.000 0.000 0.213 71 K C 2.142 178.724 176.600 -0.029 0.000 1.051 71 K CA 1.884 58.163 56.287 -0.013 0.000 0.929 71 K CB -0.286 32.142 32.500 -0.121 0.000 0.715 71 K HN 0.335 nan 8.250 nan 0.000 0.451 72 A N 1.185 123.941 122.820 -0.106 0.000 1.841 72 A HA -0.178 4.142 4.320 -0.000 0.000 0.214 72 A C 2.072 179.680 177.584 0.039 0.000 1.195 72 A CA 1.412 53.380 52.037 -0.114 0.000 0.611 72 A CB -0.425 18.523 19.000 -0.087 0.000 0.835 72 A HN 0.125 nan 8.150 nan 0.000 0.443 73 M N -0.317 119.304 119.600 0.035 0.000 3.727 73 M HA -0.320 4.160 4.480 -0.000 0.000 0.288 73 M C 2.466 178.818 176.300 0.087 0.000 1.034 73 M CA 2.240 57.571 55.300 0.052 0.000 1.049 73 M CB -1.656 30.964 32.600 0.032 0.000 1.203 73 M HN 0.494 nan 8.290 nan 0.000 0.618 74 A N -1.400 121.474 122.820 0.091 0.000 2.084 74 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 74 A C 1.954 179.611 177.584 0.121 0.000 1.161 74 A CA 1.546 53.634 52.037 0.084 0.000 0.653 74 A CB -1.152 17.887 19.000 0.064 0.000 0.802 74 A HN 0.590 nan 8.150 nan 0.000 0.457 75 Y N -0.759 119.539 120.300 -0.005 0.000 2.333 75 Y HA 0.147 4.697 4.550 -0.000 0.000 0.290 75 Y C 1.708 177.610 175.900 0.004 0.000 1.144 75 Y CA 1.243 59.342 58.100 -0.001 0.000 1.228 75 Y CB 0.091 38.552 38.460 0.001 0.000 0.985 75 Y HN 0.488 nan 8.280 nan 0.000 0.542 76 G N -0.274 108.625 108.800 0.165 0.000 2.511 76 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.205 76 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.205 76 G C -0.668 174.282 174.900 0.082 0.000 1.098 76 G CA -0.184 44.974 45.100 0.096 0.000 0.812 76 G HN 0.118 nan 8.290 nan 0.000 0.497 77 M N -0.328 119.314 119.600 0.070 0.000 2.761 77 M HA 0.839 5.319 4.480 -0.000 0.000 0.305 77 M C 0.553 176.873 176.300 0.033 0.000 1.235 77 M CA -0.568 54.760 55.300 0.047 0.000 0.850 77 M CB 1.829 34.452 32.600 0.039 0.000 1.744 77 M HN 0.012 nan 8.290 nan 0.000 0.480 78 Q N -0.429 119.386 119.800 0.024 0.000 2.237 78 Q HA 0.214 4.554 4.340 -0.000 0.000 0.164 78 Q C -0.681 175.327 176.000 0.012 0.000 0.658 78 Q CA 0.114 55.927 55.803 0.018 0.000 0.895 78 Q CB 0.576 29.324 28.738 0.017 0.000 1.175 78 Q HN 0.707 nan 8.270 nan 0.000 0.355 79 S N 1.472 117.179 115.700 0.012 0.000 2.475 79 S HA 0.591 5.061 4.470 -0.000 0.000 0.298 79 S C -0.417 174.187 174.600 0.006 0.000 1.119 79 S CA -0.471 57.734 58.200 0.007 0.000 1.085 79 S CB 1.099 64.303 63.200 0.007 0.000 1.028 79 S HN 0.136 nan 8.310 nan 0.000 0.489 80 V N 2.001 121.914 119.914 -0.001 0.000 2.540 80 V HA 0.632 4.752 4.120 -0.000 0.000 0.302 80 V C -0.893 175.190 176.094 -0.019 0.000 1.035 80 V CA -0.920 61.376 62.300 -0.006 0.000 0.873 80 V CB 1.723 33.541 31.823 -0.008 0.000 0.992 80 V HN 0.761 nan 8.190 nan 0.000 0.428 81 D N 3.306 123.689 120.400 -0.027 0.000 2.467 81 D HA 0.462 5.102 4.640 -0.000 0.000 0.220 81 D C -0.309 175.932 176.300 -0.099 0.000 1.103 81 D CA 0.146 54.117 54.000 -0.049 0.000 0.886 81 D CB 1.459 42.238 40.800 -0.034 0.000 1.025 81 D HN 0.592 nan 8.370 nan 0.000 0.514 82 V N 4.347 124.201 119.914 -0.101 0.000 2.834 82 V HA 0.457 4.577 4.120 -0.000 0.000 0.301 82 V C 0.134 176.106 176.094 -0.204 0.000 1.066 82 V CA -0.145 62.071 62.300 -0.141 0.000 1.052 82 V CB 1.110 32.884 31.823 -0.082 0.000 1.021 82 V HN 0.465 nan 8.190 nan 0.000 0.480 83 I N 5.370 125.773 120.570 -0.277 0.000 2.611 83 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 83 I C -0.643 175.382 176.117 -0.153 0.000 1.184 83 I CA -0.597 60.536 61.300 -0.278 0.000 1.054 83 I CB 1.989 39.665 38.000 -0.539 0.000 1.257 83 I HN 0.480 nan 8.210 nan 0.000 0.435 84 V N 3.451 123.329 119.914 -0.058 0.000 2.850 84 V HA 0.737 4.857 4.120 -0.000 0.000 0.315 84 V C -0.391 175.724 176.094 0.035 0.000 1.064 84 V CA -0.611 61.690 62.300 0.002 0.000 0.979 84 V CB 1.992 33.812 31.823 -0.004 0.000 1.039 84 V HN 0.778 nan 8.190 nan 0.000 0.452 85 R N 1.955 122.491 120.500 0.059 0.000 2.515 85 R HA 0.688 5.028 4.340 -0.000 0.000 0.291 85 R C 0.081 176.386 176.300 0.008 0.000 1.046 85 R CA 0.087 56.226 56.100 0.065 0.000 0.914 85 R CB 1.682 32.072 30.300 0.150 0.000 1.191 85 R HN 1.749 nan 8.270 nan 0.000 0.435 86 G N 1.044 109.852 108.800 0.012 0.000 2.582 86 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.222 86 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.222 86 G C -0.027 174.893 174.900 0.033 0.000 1.311 86 G CA -0.317 44.788 45.100 0.008 0.000 0.915 86 G HN 0.459 nan 8.290 nan 0.000 0.528 87 T N 0.059 114.668 114.554 0.093 0.000 3.130 87 T HA 0.703 5.053 4.350 -0.000 0.000 0.206 87 T C 1.408 176.132 174.700 0.040 0.000 0.785 87 T CA 1.639 63.802 62.100 0.105 0.000 1.861 87 T CB -0.326 68.697 68.868 0.258 0.000 2.815 87 T HN 2.769 nan 8.240 nan 0.000 0.379 88 G N -0.294 108.467 108.800 -0.064 0.000 2.756 88 G HA2 0.249 4.209 3.960 -0.000 0.000 0.678 88 G HA3 0.249 4.209 3.960 -0.000 0.000 0.678 88 G C 0.407 175.178 174.900 -0.215 0.000 1.349 88 G CA -0.056 44.929 45.100 -0.192 0.000 0.847 88 G HN 0.826 nan 8.290 nan 0.000 0.548 89 A N -0.312 122.394 122.820 -0.190 0.000 1.941 89 A HA 0.607 4.927 4.320 -0.000 0.000 0.214 89 A C 2.825 180.357 177.584 -0.086 0.000 1.368 89 A CA 1.712 53.664 52.037 -0.143 0.000 0.651 89 A CB -0.944 17.972 19.000 -0.139 0.000 1.064 89 A HN 2.477 nan 8.150 nan 0.000 0.492 90 G N -0.184 108.573 108.800 -0.072 0.000 2.549 90 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.222 90 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.222 90 G C 1.583 176.459 174.900 -0.040 0.000 1.100 90 G CA 1.053 46.123 45.100 -0.050 0.000 0.739 90 G HN 0.344 nan 8.290 nan 0.000 0.577 91 R N 0.631 121.104 120.500 -0.045 0.000 2.134 91 R HA -0.179 4.161 4.340 -0.000 0.000 0.248 91 R C 2.307 178.591 176.300 -0.026 0.000 1.143 91 R CA 2.166 58.248 56.100 -0.031 0.000 0.957 91 R CB -0.438 29.841 30.300 -0.034 0.000 0.867 91 R HN 0.419 nan 8.270 nan 0.000 0.441 92 E N 0.018 120.199 120.200 -0.032 0.000 2.112 92 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 92 E C 1.966 178.553 176.600 -0.021 0.000 0.979 92 E CA 0.917 57.302 56.400 -0.025 0.000 0.814 92 E CB -0.088 29.596 29.700 -0.026 0.000 0.762 92 E HN 0.186 nan 8.360 nan 0.000 0.460 93 Q N 0.243 120.029 119.800 -0.023 0.000 2.061 93 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 93 Q C 2.047 178.036 176.000 -0.018 0.000 0.984 93 Q CA 1.491 57.283 55.803 -0.018 0.000 0.846 93 Q CB -0.785 27.942 28.738 -0.018 0.000 0.902 93 Q HN 0.343 nan 8.270 nan 0.000 0.421 94 A N 1.401 124.209 122.820 -0.020 0.000 1.870 94 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 94 A C 2.114 179.690 177.584 -0.013 0.000 1.286 94 A CA 2.209 54.237 52.037 -0.015 0.000 0.682 94 A CB -1.266 17.730 19.000 -0.007 0.000 0.844 94 A HN 0.399 nan 8.150 nan 0.000 0.460 95 I N -1.304 119.259 120.570 -0.013 0.000 2.148 95 I HA -0.422 3.748 4.170 -0.000 0.000 0.229 95 I C 2.584 178.694 176.117 -0.012 0.000 0.993 95 I CA 2.390 63.681 61.300 -0.014 0.000 1.295 95 I CB -0.827 37.164 38.000 -0.016 0.000 1.004 95 I HN 0.300 nan 8.210 nan 0.000 0.386 96 R N 0.639 121.133 120.500 -0.011 0.000 2.208 96 R HA -0.265 4.075 4.340 -0.000 0.000 0.262 96 R C 2.339 178.635 176.300 -0.007 0.000 1.166 96 R CA 2.015 58.111 56.100 -0.008 0.000 0.987 96 R CB -0.749 29.547 30.300 -0.006 0.000 0.887 96 R HN 0.625 nan 8.270 nan 0.000 0.459 97 A N 0.478 123.293 122.820 -0.009 0.000 1.898 97 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 97 A C 2.114 179.692 177.584 -0.010 0.000 1.181 97 A CA 1.081 53.111 52.037 -0.010 0.000 0.620 97 A CB -0.431 18.557 19.000 -0.020 0.000 0.819 97 A HN 0.215 nan 8.150 nan 0.000 0.442 98 L N -0.611 120.605 121.223 -0.011 0.000 2.131 98 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 98 L C 2.833 179.698 176.870 -0.008 0.000 1.092 98 L CA 1.473 56.307 54.840 -0.009 0.000 0.759 98 L CB -0.718 41.335 42.059 -0.010 0.000 0.903 98 L HN 0.516 nan 8.230 nan 0.000 0.435 99 Q N 0.477 120.273 119.800 -0.007 0.000 1.916 99 Q HA -0.080 4.259 4.340 -0.000 0.000 0.203 99 Q C 1.704 177.702 176.000 -0.003 0.000 0.983 99 Q CA 1.323 57.123 55.803 -0.006 0.000 0.846 99 Q CB -0.348 28.386 28.738 -0.006 0.000 0.909 99 Q HN 0.486 nan 8.270 nan 0.000 0.427 100 A N 1.304 124.123 122.820 -0.002 0.000 2.626 100 A HA 0.017 4.337 4.320 -0.000 0.000 0.238 100 A C 1.142 178.726 177.584 0.001 0.000 1.641 100 A CA 0.735 52.772 52.037 0.001 0.000 1.449 100 A CB -0.725 18.277 19.000 0.003 0.000 0.888 100 A HN 0.407 nan 8.150 nan 0.000 0.628 101 S N -2.027 113.672 115.700 -0.001 0.000 2.604 101 S HA 0.444 4.914 4.470 -0.000 0.000 0.235 101 S C 1.096 175.696 174.600 0.001 0.000 1.043 101 S CA 0.817 59.016 58.200 -0.002 0.000 0.997 101 S CB 0.050 63.247 63.200 -0.005 0.000 0.956 101 S HN 1.968 nan 8.310 nan 0.000 0.535 102 G N 1.453 110.254 108.800 0.002 0.000 2.167 102 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.194 102 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.194 102 G C -0.446 174.456 174.900 0.003 0.000 1.027 102 G CA 0.018 45.120 45.100 0.003 0.000 0.717 102 G HN 0.410 nan 8.290 nan 0.000 0.501 103 L N -0.492 120.732 121.223 0.001 0.000 2.301 103 L HA 0.639 4.979 4.340 -0.000 0.000 0.264 103 L C 0.099 176.969 176.870 0.000 0.000 1.016 103 L CA -0.776 54.065 54.840 0.001 0.000 0.821 103 L CB 1.762 43.821 42.059 -0.001 0.000 1.346 103 L HN 0.197 nan 8.230 nan 0.000 0.429 104 Q N 1.858 121.658 119.800 0.000 0.000 2.398 104 Q HA 0.285 4.624 4.340 -0.000 0.000 0.251 104 Q C -0.848 175.149 176.000 -0.005 0.000 0.999 104 Q CA -0.479 55.323 55.803 -0.001 0.000 0.874 104 Q CB 1.377 30.116 28.738 0.002 0.000 1.215 104 Q HN 0.462 nan 8.270 nan 0.000 0.470 105 V N 2.256 122.166 119.914 -0.007 0.000 2.352 105 V HA 0.170 4.290 4.120 -0.000 0.000 0.253 105 V C 1.230 177.317 176.094 -0.012 0.000 1.083 105 V CA -0.181 62.111 62.300 -0.012 0.000 0.993 105 V CB 0.596 32.411 31.823 -0.013 0.000 1.111 105 V HN 0.684 nan 8.190 nan 0.000 0.490 106 K N 3.649 124.040 120.400 -0.014 0.000 2.097 106 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 106 K C 0.631 177.221 176.600 -0.016 0.000 1.050 106 K CA 1.411 57.690 56.287 -0.013 0.000 0.938 106 K CB 0.144 32.636 32.500 -0.013 0.000 0.718 106 K HN 1.036 nan 8.250 nan 0.000 0.442 107 S N -1.274 114.412 115.700 -0.024 0.000 2.633 107 S HA 0.360 4.830 4.470 -0.000 0.000 0.271 107 S C -1.331 173.247 174.600 -0.036 0.000 1.112 107 S CA -1.189 56.995 58.200 -0.026 0.000 0.828 107 S CB 0.729 63.915 63.200 -0.024 0.000 1.086 107 S HN 0.020 nan 8.310 nan 0.000 0.461 108 I N 1.373 121.923 120.570 -0.033 0.000 2.389 108 I HA 0.633 4.802 4.170 -0.000 0.000 0.288 108 I C -0.709 175.384 176.117 -0.039 0.000 0.999 108 I CA -0.528 60.748 61.300 -0.039 0.000 1.129 108 I CB 1.703 39.686 38.000 -0.028 0.000 1.288 108 I HN 0.624 nan 8.210 nan 0.000 0.444 109 V N 3.932 123.813 119.914 -0.055 0.000 2.680 109 V HA 0.411 4.531 4.120 -0.000 0.000 0.309 109 V C -0.602 175.470 176.094 -0.038 0.000 1.052 109 V CA -0.685 61.588 62.300 -0.045 0.000 0.908 109 V CB 2.113 33.902 31.823 -0.057 0.000 1.001 109 V HN 0.712 nan 8.190 nan 0.000 0.431 110 D N 1.954 122.344 120.400 -0.018 0.000 2.540 110 D HA 0.181 4.821 4.640 -0.000 0.000 0.251 110 D C -0.094 176.211 176.300 0.008 0.000 1.159 110 D CA -0.222 53.775 54.000 -0.005 0.000 0.974 110 D CB 0.349 41.150 40.800 0.001 0.000 0.996 110 D HN 0.549 nan 8.370 nan 0.000 0.512 111 D N 2.186 122.593 120.400 0.012 0.000 2.994 111 D HA 0.024 4.664 4.640 -0.000 0.000 0.240 111 D C -0.507 175.825 176.300 0.052 0.000 1.195 111 D CA -0.209 53.812 54.000 0.035 0.000 0.957 111 D CB -0.229 40.600 40.800 0.049 0.000 1.105 111 D HN 0.120 nan 8.370 nan 0.000 0.477 112 T N 4.092 118.670 114.554 0.041 0.000 2.776 112 T HA 0.194 4.544 4.350 -0.000 0.000 0.292 112 T C -2.121 172.601 174.700 0.037 0.000 0.921 112 T CA -1.121 61.006 62.100 0.044 0.000 1.038 112 T CB 0.929 69.817 68.868 0.034 0.000 0.910 112 T HN 0.285 nan 8.240 nan 0.000 0.536 113 P HA 0.206 nan 4.420 nan 0.000 0.267 113 P C -0.592 176.708 177.300 -0.000 0.000 1.209 113 P CA -0.145 62.964 63.100 0.016 0.000 0.763 113 P CB 0.880 32.593 31.700 0.022 0.000 0.816 114 V N 5.020 124.914 119.914 -0.032 0.000 2.841 114 V HA 0.657 4.777 4.120 -0.000 0.000 0.310 114 V C -2.510 173.504 176.094 -0.133 0.000 1.090 114 V CA -1.936 60.338 62.300 -0.042 0.000 0.930 114 V CB 2.112 33.931 31.823 -0.007 0.000 1.014 114 V HN 0.551 nan 8.190 nan 0.000 0.425 115 P HA 0.531 nan 4.420 nan 0.000 0.285 115 P C -0.952 176.261 177.300 -0.144 0.000 1.269 115 P CA -0.365 62.617 63.100 -0.196 0.000 0.844 115 P CB 0.932 32.581 31.700 -0.085 0.000 1.094 116 H N 1.102 120.179 119.070 0.012 0.000 2.672 116 H HA 0.242 4.798 4.556 -0.000 0.000 0.262 116 H C -0.081 175.252 175.328 0.009 0.000 1.577 116 H CA -0.346 55.708 56.048 0.010 0.000 1.183 116 H CB -1.360 28.407 29.762 0.008 0.000 1.546 116 H HN 0.582 nan 8.280 nan 0.000 0.502 117 N N 0.038 118.785 118.700 0.078 0.000 2.413 117 N HA -0.132 4.608 4.740 -0.000 0.000 0.282 117 N C 0.723 176.252 175.510 0.032 0.000 1.368 117 N CA 0.177 53.255 53.050 0.048 0.000 0.627 117 N CB -0.217 38.302 38.487 0.053 0.000 0.899 117 N HN 0.659 nan 8.380 nan 0.000 0.517 118 G N 0.555 109.360 108.800 0.010 0.000 2.651 118 G HA2 0.361 4.321 3.960 -0.000 0.000 0.226 118 G HA3 0.361 4.321 3.960 -0.000 0.000 0.226 118 G C 0.273 175.172 174.900 -0.002 0.000 1.542 118 G CA 0.864 45.963 45.100 -0.000 0.000 0.868 118 G HN 0.788 nan 8.290 nan 0.000 0.588 119 C N 0.427 119.722 119.300 -0.009 0.000 2.563 119 C HA 0.827 5.287 4.460 -0.000 0.000 0.314 119 C C 0.343 175.326 174.990 -0.013 0.000 1.199 119 C CA -1.569 57.442 59.018 -0.012 0.000 1.564 119 C CB 1.181 28.908 27.740 -0.021 0.000 2.173 119 C HN 0.886 nan 8.230 nan 0.000 0.485 120 R N 2.538 123.032 120.500 -0.010 0.000 2.638 120 R HA 0.476 4.816 4.340 -0.000 0.000 0.268 120 R C -2.283 174.002 176.300 -0.025 0.000 1.006 120 R CA 0.146 56.241 56.100 -0.008 0.000 1.088 120 R CB -0.150 30.146 30.300 -0.007 0.000 0.950 120 R HN 0.739 nan 8.270 nan 0.000 0.419 121 P HA 0.283 nan 4.420 nan 0.000 0.287 121 P C -1.125 176.127 177.300 -0.079 0.000 1.292 121 P CA -0.968 62.090 63.100 -0.069 0.000 0.879 121 P CB 1.226 32.900 31.700 -0.044 0.000 1.214 122 K N 0.404 120.705 120.400 -0.165 0.000 2.542 122 K HA -0.123 4.196 4.320 -0.000 0.000 0.276 122 K C 1.615 178.191 176.600 -0.039 0.000 0.963 122 K CA 0.329 56.536 56.287 -0.134 0.000 0.975 122 K CB 0.311 32.669 32.500 -0.237 0.000 0.901 122 K HN 0.452 nan 8.250 nan 0.000 0.506 123 K N 2.877 123.272 120.400 -0.008 0.000 2.089 123 K HA -0.308 4.012 4.320 -0.000 0.000 0.210 123 K C 1.829 178.481 176.600 0.086 0.000 1.048 123 K CA 1.986 58.292 56.287 0.031 0.000 0.926 123 K CB -0.008 32.504 32.500 0.021 0.000 0.714 123 K HN 0.458 nan 8.250 nan 0.000 0.448 124 K N -0.525 119.950 120.400 0.125 0.000 2.034 124 K HA -0.182 4.138 4.320 -0.000 0.000 0.214 124 K C 1.730 178.568 176.600 0.397 0.000 1.051 124 K CA 1.982 58.423 56.287 0.257 0.000 0.931 124 K CB -0.150 32.563 32.500 0.355 0.000 0.715 124 K HN 0.163 nan 8.250 nan 0.000 0.446 125 F N 0.322 120.250 119.950 -0.036 0.000 2.754 125 F HA 0.176 4.703 4.527 -0.000 0.000 0.297 125 F C 2.004 177.788 175.800 -0.026 0.000 1.122 125 F CA 0.148 58.124 58.000 -0.040 0.000 1.400 125 F CB -0.413 38.556 39.000 -0.052 0.000 1.117 125 F HN 0.020 nan 8.300 nan 0.000 0.587 126 R N 0.946 121.556 120.500 0.183 0.000 2.357 126 R HA -0.091 4.249 4.340 -0.000 0.000 0.202 126 R C 1.802 178.143 176.300 0.068 0.000 1.047 126 R CA 0.480 56.635 56.100 0.091 0.000 1.034 126 R CB -0.078 30.254 30.300 0.054 0.000 0.875 126 R HN -0.103 nan 8.270 nan 0.000 0.473 127 K N 0.460 120.904 120.400 0.073 0.000 2.218 127 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 127 K C 1.018 177.633 176.600 0.025 0.000 1.046 127 K CA 1.226 57.535 56.287 0.036 0.000 0.933 127 K CB -0.291 32.217 32.500 0.013 0.000 0.728 127 K HN 0.239 nan 8.250 nan 0.000 0.454 128 A N 2.192 125.031 122.820 0.032 0.000 2.810 128 A HA 0.061 4.381 4.320 -0.000 0.000 0.247 128 A C 0.772 178.371 177.584 0.025 0.000 1.576 128 A CA 0.069 52.120 52.037 0.024 0.000 1.294 128 A CB -0.705 18.313 19.000 0.029 0.000 0.976 128 A HN 0.215 nan 8.150 nan 0.000 0.631 129 S N 0.000 115.713 115.700 0.022 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.211 58.200 0.019 0.000 1.107 129 S CB 0.000 63.209 63.200 0.015 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517