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 2uxc_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 0.000 176.480 176.600 -0.201 0.000 0.988 11 K CA 0.000 56.039 56.287 -0.413 0.000 0.838 11 K CB 0.000 32.370 32.500 -0.217 0.000 1.064 12 R N 1.008 121.430 120.500 -0.130 0.000 1.629 12 R HA -0.058 4.282 4.340 -0.000 0.000 0.035 12 R C -1.109 175.197 176.300 0.009 0.000 0.790 12 R CA 0.235 56.324 56.100 -0.018 0.000 3.188 12 R CB 0.068 30.400 30.300 0.054 0.000 0.805 12 R HN 0.690 nan 8.270 nan 0.000 0.563 13 Q N 0.317 120.125 119.800 0.014 0.000 2.915 13 Q HA -0.100 4.240 4.340 -0.000 0.000 0.119 13 Q C 0.077 176.120 176.000 0.072 0.000 1.545 13 Q CA 1.184 57.012 55.803 0.042 0.000 0.443 13 Q CB -1.304 27.441 28.738 0.013 0.000 0.637 13 Q HN 0.269 nan 8.270 nan 0.000 0.319 14 V N -0.029 119.945 119.914 0.100 0.000 3.250 14 V HA 0.353 4.473 4.120 -0.000 0.000 0.240 14 V C 1.522 177.653 176.094 0.063 0.000 1.275 14 V CA 1.765 64.116 62.300 0.084 0.000 1.206 14 V CB 0.023 31.908 31.823 0.104 0.000 0.976 14 V HN 1.209 nan 8.190 nan 0.000 0.467 15 A N 0.883 123.743 122.820 0.066 0.000 3.102 15 A HA -0.317 4.003 4.320 -0.000 0.000 0.332 15 A C 1.191 178.800 177.584 0.041 0.000 1.862 15 A CA 1.696 53.762 52.037 0.048 0.000 0.967 15 A CB -2.353 16.669 19.000 0.037 0.000 1.442 15 A HN 1.581 nan 8.150 nan 0.000 0.640 16 S N 0.839 116.560 115.700 0.035 0.000 2.565 16 S HA 0.628 5.098 4.470 -0.000 0.000 0.276 16 S C 0.452 175.073 174.600 0.035 0.000 1.326 16 S CA 0.957 59.175 58.200 0.030 0.000 1.045 16 S CB 1.166 64.380 63.200 0.024 0.000 0.918 16 S HN 2.500 nan 8.310 nan 0.000 0.505 17 G N 1.727 110.547 108.800 0.033 0.000 2.578 17 G HA2 0.595 4.555 3.960 -0.000 0.000 0.302 17 G HA3 0.595 4.555 3.960 -0.000 0.000 0.302 17 G C -1.668 173.259 174.900 0.045 0.000 1.243 17 G CA -1.094 44.032 45.100 0.043 0.000 0.843 17 G HN 0.748 nan 8.290 nan 0.000 0.486 18 R N -0.610 119.935 120.500 0.076 0.000 2.561 18 R HA 0.706 5.046 4.340 -0.000 0.000 0.297 18 R C -0.678 175.706 176.300 0.140 0.000 0.969 18 R CA -0.283 55.872 56.100 0.091 0.000 0.879 18 R CB 2.103 32.516 30.300 0.188 0.000 1.178 18 R HN 0.830 nan 8.270 nan 0.000 0.445 19 A N 3.247 126.104 122.820 0.061 0.000 2.304 19 A HA 0.524 4.844 4.320 -0.000 0.000 0.314 19 A C -1.570 176.049 177.584 0.059 0.000 1.187 19 A CA -0.446 51.654 52.037 0.104 0.000 0.810 19 A CB 0.559 19.586 19.000 0.045 0.000 1.183 19 A HN 0.655 nan 8.150 nan 0.000 0.487 20 Y N 2.432 122.746 120.300 0.023 0.000 2.342 20 Y HA 0.470 5.020 4.550 -0.000 0.000 0.338 20 Y C 0.129 176.059 175.900 0.050 0.000 0.965 20 Y CA -0.559 57.559 58.100 0.030 0.000 1.159 20 Y CB 1.306 39.780 38.460 0.024 0.000 1.157 20 Y HN 0.512 nan 8.280 nan 0.000 0.486 21 I N 3.782 124.436 120.570 0.140 0.000 2.315 21 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 21 I C -0.373 175.833 176.117 0.150 0.000 1.006 21 I CA -0.591 60.782 61.300 0.121 0.000 1.265 21 I CB 0.856 38.886 38.000 0.051 0.000 1.387 21 I HN 0.611 nan 8.210 nan 0.000 0.475 22 H N 6.369 125.478 119.070 0.064 0.000 2.628 22 H HA 0.588 5.144 4.556 -0.000 0.000 0.250 22 H C -0.053 175.292 175.328 0.028 0.000 1.442 22 H CA -0.466 55.610 56.048 0.047 0.000 1.282 22 H CB 0.455 30.242 29.762 0.042 0.000 1.487 22 H HN 0.744 nan 8.280 nan 0.000 0.544 23 A N 3.087 125.819 122.820 -0.146 0.000 2.366 23 A HA 0.534 4.854 4.320 -0.000 0.000 0.249 23 A C -0.019 177.425 177.584 -0.234 0.000 1.084 23 A CA 0.315 52.266 52.037 -0.145 0.000 0.794 23 A CB 0.315 19.232 19.000 -0.138 0.000 1.034 23 A HN 0.692 nan 8.150 nan 0.000 0.491 24 S N -0.813 114.803 115.700 -0.140 0.000 2.586 24 S HA 0.394 4.864 4.470 -0.000 0.000 0.277 24 S C -0.537 174.040 174.600 -0.037 0.000 1.131 24 S CA -0.543 57.627 58.200 -0.050 0.000 0.848 24 S CB -0.007 63.215 63.200 0.037 0.000 1.091 24 S HN 0.543 nan 8.310 nan 0.000 0.453 25 Y N 2.278 122.595 120.300 0.029 0.000 2.632 25 Y HA 0.212 4.763 4.550 0.000 0.000 0.301 25 Y C 1.949 177.872 175.900 0.040 0.000 1.172 25 Y CA 0.496 58.617 58.100 0.035 0.000 1.328 25 Y CB 0.017 38.503 38.460 0.044 0.000 1.016 25 Y HN 0.546 nan 8.280 nan 0.000 0.529 26 N N -0.939 117.859 118.700 0.164 0.000 2.257 26 N HA 0.039 4.779 4.740 -0.000 0.000 0.200 26 N C -0.359 175.209 175.510 0.097 0.000 1.163 26 N CA 0.317 53.441 53.050 0.124 0.000 0.891 26 N CB 0.561 39.127 38.487 0.132 0.000 1.067 26 N HN 0.176 nan 8.380 nan 0.000 0.497 27 N N -1.100 117.656 118.700 0.094 0.000 3.348 27 N HA 0.194 4.934 4.740 -0.000 0.000 0.233 27 N C -1.939 173.630 175.510 0.099 0.000 1.440 27 N CA -0.023 53.087 53.050 0.100 0.000 0.887 27 N CB 1.034 39.597 38.487 0.127 0.000 1.410 27 N HN -0.249 nan 8.380 nan 0.000 0.502 28 T N 1.351 115.970 114.554 0.108 0.000 2.928 28 T HA 0.605 4.955 4.350 -0.000 0.000 0.296 28 T C -0.481 174.307 174.700 0.147 0.000 1.000 28 T CA -0.522 61.643 62.100 0.108 0.000 0.989 28 T CB 0.616 69.520 68.868 0.060 0.000 1.005 28 T HN 0.474 nan 8.240 nan 0.000 0.442 29 I N 1.288 121.972 120.570 0.190 0.000 2.498 29 I HA 0.838 5.008 4.170 -0.000 0.000 0.290 29 I C -1.424 174.802 176.117 0.182 0.000 1.032 29 I CA -1.062 60.350 61.300 0.186 0.000 1.073 29 I CB 1.533 39.619 38.000 0.143 0.000 1.251 29 I HN 0.323 nan 8.210 nan 0.000 0.426 30 V N 4.861 124.887 119.914 0.187 0.000 2.483 30 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 30 V C 0.111 176.325 176.094 0.200 0.000 1.035 30 V CA -0.313 62.089 62.300 0.169 0.000 0.896 30 V CB 1.566 33.462 31.823 0.121 0.000 0.986 30 V HN 0.852 nan 8.190 nan 0.000 0.447 31 T N 5.817 120.478 114.554 0.177 0.000 2.840 31 T HA 0.579 4.929 4.350 -0.000 0.000 0.287 31 T C -0.486 174.303 174.700 0.149 0.000 0.991 31 T CA -0.287 61.898 62.100 0.141 0.000 0.964 31 T CB 0.936 69.800 68.868 -0.007 0.000 0.954 31 T HN 0.340 nan 8.240 nan 0.000 0.438 32 I N 4.171 124.803 120.570 0.103 0.000 2.392 32 I HA 0.541 4.711 4.170 -0.000 0.000 0.295 32 I C 0.916 177.057 176.117 0.041 0.000 0.985 32 I CA -0.599 60.747 61.300 0.077 0.000 1.221 32 I CB 1.169 39.178 38.000 0.016 0.000 1.366 32 I HN 0.742 nan 8.210 nan 0.000 0.467 33 T N 0.784 115.381 114.554 0.071 0.000 2.865 33 T HA 0.529 4.879 4.350 -0.000 0.000 0.294 33 T C -0.651 174.079 174.700 0.050 0.000 1.119 33 T CA -0.956 61.167 62.100 0.038 0.000 1.007 33 T CB 2.141 71.029 68.868 0.034 0.000 1.225 33 T HN 0.513 nan 8.240 nan 0.000 0.515 34 D N -0.161 120.262 120.400 0.038 0.000 2.358 34 D HA 0.302 4.942 4.640 -0.000 0.000 0.244 34 D C -1.883 174.450 176.300 0.054 0.000 1.163 34 D CA -2.216 51.812 54.000 0.046 0.000 0.945 34 D CB -0.415 40.411 40.800 0.043 0.000 1.152 34 D HN 0.220 nan 8.370 nan 0.000 0.451 35 P HA -0.128 nan 4.420 nan 0.000 0.221 35 P C -0.570 176.758 177.300 0.048 0.000 1.140 35 P CA 1.587 64.715 63.100 0.045 0.000 0.797 35 P CB -0.066 31.655 31.700 0.035 0.000 0.756 36 D N -3.858 116.570 120.400 0.047 0.000 2.997 36 D HA 0.314 4.954 4.640 -0.000 0.000 0.362 36 D C 1.064 177.387 176.300 0.039 0.000 1.298 36 D CA -0.298 53.728 54.000 0.044 0.000 0.756 36 D CB -0.418 40.400 40.800 0.030 0.000 1.216 36 D HN 0.102 nan 8.370 nan 0.000 0.496 37 G N 0.928 109.762 108.800 0.057 0.000 2.284 37 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.247 37 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.247 37 G C 0.014 174.884 174.900 -0.049 0.000 1.012 37 G CA -0.094 45.011 45.100 0.009 0.000 0.618 37 G HN 0.523 nan 8.290 nan 0.000 0.521 38 N N 3.473 122.160 118.700 -0.021 0.000 2.452 38 N HA 0.466 5.206 4.740 -0.000 0.000 0.266 38 N C -2.339 173.151 175.510 -0.034 0.000 1.175 38 N CA -0.733 52.298 53.050 -0.032 0.000 0.945 38 N CB 1.268 39.751 38.487 -0.007 0.000 1.063 38 N HN 0.250 nan 8.380 nan 0.000 0.472 39 P HA 0.032 nan 4.420 nan 0.000 0.271 39 P C 0.064 177.345 177.300 -0.032 0.000 1.220 39 P CA 0.123 63.193 63.100 -0.050 0.000 0.768 39 P CB 1.218 32.872 31.700 -0.077 0.000 0.848 40 I N 1.596 122.122 120.570 -0.073 0.000 2.729 40 I HA 0.032 4.202 4.170 -0.000 0.000 0.256 40 I C 1.204 177.157 176.117 -0.273 0.000 1.115 40 I CA 1.209 62.380 61.300 -0.215 0.000 1.446 40 I CB 0.226 38.028 38.000 -0.330 0.000 1.176 40 I HN 0.476 nan 8.210 nan 0.000 0.446 41 T N -2.131 112.338 114.554 -0.143 0.000 2.762 41 T HA 0.411 4.761 4.350 -0.000 0.000 0.301 41 T C -1.805 172.990 174.700 0.158 0.000 1.299 41 T CA -0.788 61.279 62.100 -0.055 0.000 1.005 41 T CB 2.227 70.976 68.868 -0.198 0.000 1.377 41 T HN 0.334 nan 8.240 nan 0.000 0.504 42 W N -0.719 120.529 121.300 -0.087 0.000 3.057 42 W HA 0.771 5.431 4.660 0.000 0.000 0.328 42 W C -1.763 174.730 176.519 -0.044 0.000 1.232 42 W CA -0.834 56.476 57.345 -0.058 0.000 1.187 42 W CB 0.648 30.072 29.460 -0.059 0.000 1.417 42 W HN 1.025 nan 8.180 nan 0.000 0.569 43 S N 0.610 116.397 115.700 0.146 0.000 2.776 43 S HA 0.842 5.312 4.470 -0.000 0.000 0.292 43 S C -0.955 173.772 174.600 0.211 0.000 1.187 43 S CA 0.268 58.423 58.200 -0.075 0.000 0.834 43 S CB 1.320 64.464 63.200 -0.092 0.000 1.199 43 S HN 1.486 nan 8.310 nan 0.000 0.514 44 S N -0.709 115.051 115.700 0.100 0.000 2.688 44 S HA 0.439 4.909 4.470 -0.000 0.000 0.266 44 S C 0.904 175.565 174.600 0.102 0.000 1.061 44 S CA -0.041 58.259 58.200 0.166 0.000 0.844 44 S CB 0.235 63.615 63.200 0.300 0.000 1.103 44 S HN 1.439 nan 8.310 nan 0.000 0.471 45 G N 0.369 109.246 108.800 0.129 0.000 2.485 45 G HA2 0.116 4.076 3.960 -0.000 0.000 0.221 45 G HA3 0.116 4.076 3.960 -0.000 0.000 0.221 45 G C 1.170 176.154 174.900 0.140 0.000 1.115 45 G CA 1.246 46.441 45.100 0.158 0.000 0.751 45 G HN 1.348 nan 8.290 nan 0.000 0.567 46 G N 0.260 109.129 108.800 0.114 0.000 2.404 46 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.213 46 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.213 46 G C 1.745 176.653 174.900 0.012 0.000 1.189 46 G CA 0.972 46.123 45.100 0.084 0.000 0.796 46 G HN 0.259 nan 8.290 nan 0.000 0.532 47 V N 1.795 121.699 119.914 -0.015 0.000 2.250 47 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 47 V C 2.780 178.791 176.094 -0.139 0.000 1.060 47 V CA 1.393 63.615 62.300 -0.130 0.000 1.030 47 V CB -0.381 31.277 31.823 -0.275 0.000 0.643 47 V HN 0.273 nan 8.190 nan 0.000 0.445 48 I N -0.187 120.307 120.570 -0.126 0.000 2.530 48 I HA -0.148 4.022 4.170 -0.000 0.000 0.257 48 I C 1.888 177.843 176.117 -0.270 0.000 1.179 48 I CA 1.915 63.105 61.300 -0.183 0.000 1.440 48 I CB -1.167 36.734 38.000 -0.165 0.000 1.087 48 I HN 0.607 nan 8.210 nan 0.000 0.440 49 G N -1.726 106.937 108.800 -0.229 0.000 3.134 49 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.195 49 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.195 49 G C 0.304 175.094 174.900 -0.184 0.000 1.054 49 G CA -0.445 44.500 45.100 -0.258 0.000 0.828 49 G HN 0.275 nan 8.290 nan 0.000 0.462 50 Y N 1.618 121.920 120.300 0.003 0.000 2.459 50 Y HA 0.411 4.961 4.550 -0.000 0.000 0.349 50 Y C 1.904 177.818 175.900 0.024 0.000 1.266 50 Y CA 0.692 58.803 58.100 0.019 0.000 1.483 50 Y CB 0.671 39.145 38.460 0.024 0.000 1.362 50 Y HN 0.053 nan 8.280 nan 0.000 0.628 51 K N 0.591 121.125 120.400 0.222 0.000 2.363 51 K HA 0.197 4.517 4.320 -0.000 0.000 0.215 51 K C 1.258 177.919 176.600 0.102 0.000 1.179 51 K CA 0.511 56.875 56.287 0.128 0.000 0.856 51 K CB 0.184 32.740 32.500 0.094 0.000 1.371 51 K HN 0.833 nan 8.250 nan 0.000 0.455 52 G N 0.418 109.269 108.800 0.084 0.000 3.223 52 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.198 52 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.198 52 G C 1.131 176.059 174.900 0.047 0.000 1.980 52 G CA 0.404 45.540 45.100 0.061 0.000 0.828 52 G HN 0.203 nan 8.290 nan 0.000 0.680 53 S N 0.093 115.811 115.700 0.029 0.000 2.387 53 S HA -0.160 4.310 4.470 -0.000 0.000 0.230 53 S C 2.507 177.094 174.600 -0.022 0.000 1.035 53 S CA 1.709 59.917 58.200 0.013 0.000 1.014 53 S CB -0.349 62.855 63.200 0.007 0.000 0.836 53 S HN 0.332 nan 8.310 nan 0.000 0.466 54 R N 1.246 121.717 120.500 -0.049 0.000 2.117 54 R HA -0.054 4.286 4.340 -0.000 0.000 0.243 54 R C 2.226 178.394 176.300 -0.221 0.000 1.143 54 R CA 1.344 57.325 56.100 -0.198 0.000 0.968 54 R CB -0.744 29.436 30.300 -0.200 0.000 0.863 54 R HN 0.557 nan 8.270 nan 0.000 0.444 55 K N -0.273 120.118 120.400 -0.015 0.000 2.103 55 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 55 K C 2.150 178.767 176.600 0.029 0.000 1.048 55 K CA 1.436 57.761 56.287 0.065 0.000 0.930 55 K CB -0.308 32.260 32.500 0.113 0.000 0.716 55 K HN 0.328 nan 8.250 nan 0.000 0.444 56 G N 0.921 109.728 108.800 0.011 0.000 2.448 56 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 56 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 56 G C 0.715 175.604 174.900 -0.019 0.000 1.135 56 G CA 0.398 45.504 45.100 0.010 0.000 0.784 56 G HN 0.289 nan 8.290 nan 0.000 0.543 57 T N 1.715 116.239 114.554 -0.049 0.000 2.906 57 T HA 0.076 4.426 4.350 -0.000 0.000 0.329 57 T C -0.279 174.418 174.700 -0.005 0.000 1.091 57 T CA -0.256 61.818 62.100 -0.044 0.000 1.127 57 T CB 1.209 70.021 68.868 -0.094 0.000 1.035 57 T HN 0.035 nan 8.240 nan 0.000 0.547 58 P HA -0.125 nan 4.420 nan 0.000 0.217 58 P C 1.179 178.541 177.300 0.103 0.000 1.150 58 P CA 1.056 64.181 63.100 0.042 0.000 0.832 58 P CB -0.160 31.562 31.700 0.038 0.000 0.787 59 Y N 1.953 122.250 120.300 -0.004 0.000 2.128 59 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 59 Y C 2.655 178.620 175.900 0.108 0.000 1.154 59 Y CA 1.375 59.500 58.100 0.041 0.000 1.149 59 Y CB -1.349 37.134 38.460 0.039 0.000 0.976 59 Y HN -0.057 nan 8.280 nan 0.000 0.505 60 A N 0.406 123.242 122.820 0.027 0.000 1.940 60 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 60 A C 2.500 180.093 177.584 0.014 0.000 1.176 60 A CA 2.169 54.265 52.037 0.098 0.000 0.631 60 A CB -1.532 17.557 19.000 0.148 0.000 0.814 60 A HN 0.608 nan 8.150 nan 0.000 0.446 61 A N -0.641 122.187 122.820 0.014 0.000 1.849 61 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 61 A C 2.188 179.764 177.584 -0.013 0.000 1.202 61 A CA 2.221 54.266 52.037 0.013 0.000 0.629 61 A CB -0.956 18.052 19.000 0.014 0.000 0.834 61 A HN 0.673 nan 8.150 nan 0.000 0.447 62 Q N -0.364 119.422 119.800 -0.023 0.000 2.012 62 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 62 Q C 2.043 177.992 176.000 -0.085 0.000 1.009 62 Q CA 2.477 58.260 55.803 -0.033 0.000 0.866 62 Q CB -0.424 28.318 28.738 0.006 0.000 0.945 62 Q HN 0.668 nan 8.270 nan 0.000 0.414 63 L N 0.016 121.120 121.223 -0.198 0.000 1.978 63 L HA -0.270 4.070 4.340 -0.000 0.000 0.218 63 L C 2.671 179.476 176.870 -0.107 0.000 1.075 63 L CA 1.398 56.121 54.840 -0.196 0.000 0.767 63 L CB -0.965 40.910 42.059 -0.306 0.000 0.890 63 L HN 0.440 nan 8.230 nan 0.000 0.434 64 A N -0.209 122.568 122.820 -0.072 0.000 1.978 64 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 64 A C 2.497 180.072 177.584 -0.015 0.000 1.170 64 A CA 1.932 53.949 52.037 -0.033 0.000 0.636 64 A CB -0.663 18.348 19.000 0.020 0.000 0.810 64 A HN 0.481 nan 8.150 nan 0.000 0.448 65 A N -0.249 122.565 122.820 -0.010 0.000 1.873 65 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 65 A C 2.170 179.748 177.584 -0.010 0.000 1.186 65 A CA 1.376 53.416 52.037 0.004 0.000 0.616 65 A CB -0.571 18.433 19.000 0.007 0.000 0.823 65 A HN 0.461 nan 8.150 nan 0.000 0.442 66 L N -0.305 120.903 121.223 -0.025 0.000 2.017 66 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 66 L C 2.567 179.415 176.870 -0.037 0.000 1.073 66 L CA 1.816 56.640 54.840 -0.026 0.000 0.745 66 L CB -0.749 41.292 42.059 -0.030 0.000 0.894 66 L HN 0.532 nan 8.230 nan 0.000 0.432 67 D N 0.544 120.910 120.400 -0.057 0.000 2.116 67 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 67 D C 2.052 178.310 176.300 -0.070 0.000 0.998 67 D CA 1.771 55.725 54.000 -0.076 0.000 0.836 67 D CB 0.307 41.042 40.800 -0.108 0.000 0.951 67 D HN 0.308 nan 8.370 nan 0.000 0.449 68 A N 1.055 123.843 122.820 -0.052 0.000 1.902 68 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 68 A C 2.513 180.081 177.584 -0.028 0.000 1.181 68 A CA 2.551 54.566 52.037 -0.036 0.000 0.623 68 A CB -0.925 18.081 19.000 0.011 0.000 0.818 68 A HN 0.376 nan 8.150 nan 0.000 0.443 69 A N -0.120 122.691 122.820 -0.015 0.000 1.883 69 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 69 A C 2.114 179.694 177.584 -0.006 0.000 1.186 69 A CA 1.917 53.951 52.037 -0.006 0.000 0.624 69 A CB -0.460 18.539 19.000 -0.000 0.000 0.822 69 A HN 0.573 nan 8.150 nan 0.000 0.444 70 K N -0.092 120.300 120.400 -0.013 0.000 1.973 70 K HA -0.150 4.170 4.320 -0.000 0.000 0.212 70 K C 2.001 178.603 176.600 0.004 0.000 1.047 70 K CA 1.712 57.996 56.287 -0.005 0.000 0.937 70 K CB -0.291 32.199 32.500 -0.017 0.000 0.721 70 K HN 0.374 nan 8.250 nan 0.000 0.440 71 K N 0.412 120.800 120.400 -0.021 0.000 2.228 71 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 71 K C 2.072 178.666 176.600 -0.011 0.000 1.045 71 K CA 1.405 57.681 56.287 -0.018 0.000 0.931 71 K CB -0.159 32.289 32.500 -0.087 0.000 0.727 71 K HN 0.227 nan 8.250 nan 0.000 0.458 72 A N 0.796 123.597 122.820 -0.032 0.000 1.911 72 A HA -0.022 4.298 4.320 -0.000 0.000 0.212 72 A C 2.074 179.700 177.584 0.071 0.000 1.189 72 A CA 0.522 52.537 52.037 -0.038 0.000 0.639 72 A CB -0.147 18.828 19.000 -0.042 0.000 0.839 72 A HN 0.048 nan 8.150 nan 0.000 0.449 73 M N 0.185 119.818 119.600 0.056 0.000 2.082 73 M HA -0.213 4.267 4.480 -0.000 0.000 0.258 73 M C 2.381 178.739 176.300 0.096 0.000 1.069 73 M CA 1.828 57.165 55.300 0.062 0.000 1.102 73 M CB -1.404 31.218 32.600 0.038 0.000 1.336 73 M HN 0.474 nan 8.290 nan 0.000 0.404 74 A N -1.536 121.352 122.820 0.114 0.000 2.234 74 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 74 A C 1.507 179.193 177.584 0.170 0.000 1.167 74 A CA 1.170 53.280 52.037 0.121 0.000 0.698 74 A CB -0.860 18.211 19.000 0.119 0.000 0.779 74 A HN 0.533 nan 8.150 nan 0.000 0.475 75 Y N -1.758 118.543 120.300 0.002 0.000 2.458 75 Y HA 0.359 4.909 4.550 -0.000 0.000 0.256 75 Y C 1.843 177.748 175.900 0.007 0.000 1.159 75 Y CA 0.178 58.282 58.100 0.006 0.000 1.261 75 Y CB 0.625 39.092 38.460 0.011 0.000 1.119 75 Y HN 0.420 nan 8.280 nan 0.000 0.524 76 G N -1.002 107.881 108.800 0.139 0.000 2.231 76 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.206 76 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.206 76 G C 0.371 175.319 174.900 0.079 0.000 0.996 76 G CA -0.337 44.812 45.100 0.082 0.000 0.645 76 G HN -0.012 nan 8.290 nan 0.000 0.498 77 M N 0.952 120.612 119.600 0.101 0.000 2.286 77 M HA 0.094 4.574 4.480 -0.000 0.000 0.365 77 M C 1.381 177.709 176.300 0.046 0.000 1.443 77 M CA 1.322 56.663 55.300 0.067 0.000 0.951 77 M CB 0.526 33.159 32.600 0.056 0.000 1.961 77 M HN 0.573 nan 8.290 nan 0.000 0.468 78 Q N 1.340 121.162 119.800 0.036 0.000 2.527 78 Q HA 0.139 4.479 4.340 -0.000 0.000 0.252 78 Q C -0.143 175.869 176.000 0.021 0.000 0.827 78 Q CA 0.142 55.961 55.803 0.027 0.000 0.979 78 Q CB 0.937 29.690 28.738 0.024 0.000 1.248 78 Q HN 0.835 nan 8.270 nan 0.000 0.578 79 S N 0.201 115.913 115.700 0.020 0.000 2.546 79 S HA 0.707 5.177 4.470 -0.000 0.000 0.272 79 S C -0.640 173.970 174.600 0.015 0.000 1.140 79 S CA -0.718 57.491 58.200 0.015 0.000 0.920 79 S CB 1.967 65.174 63.200 0.012 0.000 1.083 79 S HN 0.169 nan 8.310 nan 0.000 0.476 80 V N -1.222 118.698 119.914 0.010 0.000 3.159 80 V HA 0.711 4.831 4.120 -0.000 0.000 0.308 80 V C -1.565 174.526 176.094 -0.006 0.000 1.190 80 V CA -0.969 61.337 62.300 0.009 0.000 1.037 80 V CB 2.000 33.833 31.823 0.016 0.000 1.060 80 V HN 0.883 nan 8.190 nan 0.000 0.437 81 D N 1.563 121.953 120.400 -0.017 0.000 2.274 81 D HA 0.550 5.190 4.640 -0.000 0.000 0.239 81 D C -0.193 176.060 176.300 -0.078 0.000 1.104 81 D CA 0.036 54.011 54.000 -0.043 0.000 0.840 81 D CB 2.102 42.874 40.800 -0.047 0.000 1.100 81 D HN 0.544 nan 8.370 nan 0.000 0.477 82 V N 3.182 123.050 119.914 -0.078 0.000 2.834 82 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 82 V C 0.611 176.603 176.094 -0.170 0.000 1.066 82 V CA -0.443 61.796 62.300 -0.102 0.000 1.052 82 V CB 1.261 33.049 31.823 -0.057 0.000 1.021 82 V HN 0.385 nan 8.190 nan 0.000 0.480 83 I N 3.731 124.159 120.570 -0.237 0.000 2.560 83 I HA 0.338 4.508 4.170 -0.000 0.000 0.283 83 I C -0.532 175.483 176.117 -0.170 0.000 1.115 83 I CA -0.605 60.521 61.300 -0.290 0.000 1.066 83 I CB 1.928 39.537 38.000 -0.652 0.000 1.221 83 I HN 0.511 nan 8.210 nan 0.000 0.450 84 V N 3.656 123.517 119.914 -0.088 0.000 2.617 84 V HA 0.729 4.849 4.120 -0.000 0.000 0.298 84 V C -0.313 175.768 176.094 -0.021 0.000 1.048 84 V CA -0.393 61.884 62.300 -0.038 0.000 0.964 84 V CB 1.759 33.561 31.823 -0.036 0.000 1.004 84 V HN 0.795 nan 8.190 nan 0.000 0.466 85 R N 2.787 123.281 120.500 -0.010 0.000 2.510 85 R HA 0.705 5.045 4.340 -0.000 0.000 0.287 85 R C -0.152 176.080 176.300 -0.113 0.000 1.084 85 R CA -0.073 56.014 56.100 -0.021 0.000 0.934 85 R CB 1.902 32.233 30.300 0.052 0.000 1.201 85 R HN 1.750 nan 8.270 nan 0.000 0.431 86 G N 0.460 109.200 108.800 -0.101 0.000 2.515 86 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 86 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 86 G C -0.001 174.847 174.900 -0.087 0.000 1.274 86 G CA -0.414 44.607 45.100 -0.132 0.000 0.874 86 G HN 0.438 nan 8.290 nan 0.000 0.631 87 T N 0.331 114.849 114.554 -0.059 0.000 2.971 87 T HA 0.442 4.792 4.350 -0.000 0.000 0.252 87 T C 1.675 176.198 174.700 -0.296 0.000 1.022 87 T CA 1.004 63.060 62.100 -0.073 0.000 0.980 87 T CB 0.296 69.207 68.868 0.072 0.000 1.044 87 T HN 1.773 nan 8.240 nan 0.000 0.501 88 G N 1.912 110.438 108.800 -0.457 0.000 2.497 88 G HA2 0.334 4.294 3.960 -0.000 0.000 0.228 88 G HA3 0.334 4.294 3.960 -0.000 0.000 0.228 88 G C 0.432 175.011 174.900 -0.536 0.000 1.190 88 G CA -0.018 44.573 45.100 -0.849 0.000 0.857 88 G HN 0.606 nan 8.290 nan 0.000 0.526 89 A N 0.593 123.093 122.820 -0.534 0.000 2.475 89 A HA 0.572 4.892 4.320 -0.000 0.000 0.239 89 A C 1.839 179.333 177.584 -0.149 0.000 1.087 89 A CA 1.240 53.129 52.037 -0.247 0.000 0.779 89 A CB -0.289 18.617 19.000 -0.156 0.000 1.036 89 A HN 2.745 nan 8.150 nan 0.000 0.506 90 G N -0.511 108.240 108.800 -0.082 0.000 2.179 90 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 90 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 90 G C 1.181 176.058 174.900 -0.039 0.000 0.977 90 G CA 0.962 46.037 45.100 -0.041 0.000 0.641 90 G HN 0.899 nan 8.290 nan 0.000 0.533 91 R N 0.321 120.782 120.500 -0.064 0.000 2.052 91 R HA 0.019 4.359 4.340 -0.000 0.000 0.224 91 R C 2.191 178.474 176.300 -0.029 0.000 1.165 91 R CA 1.692 57.761 56.100 -0.051 0.000 0.939 91 R CB -0.362 29.893 30.300 -0.075 0.000 0.834 91 R HN 0.290 nan 8.270 nan 0.000 0.435 92 E N 0.553 120.735 120.200 -0.030 0.000 2.273 92 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 92 E C 1.917 178.513 176.600 -0.005 0.000 1.002 92 E CA 1.046 57.436 56.400 -0.017 0.000 0.828 92 E CB 0.034 29.724 29.700 -0.016 0.000 0.747 92 E HN 0.247 nan 8.360 nan 0.000 0.491 93 Q N -0.989 118.810 119.800 -0.002 0.000 2.137 93 Q HA 0.063 4.403 4.340 -0.000 0.000 0.198 93 Q C 1.993 178.002 176.000 0.014 0.000 0.960 93 Q CA 1.273 57.084 55.803 0.014 0.000 0.847 93 Q CB -0.195 28.557 28.738 0.023 0.000 0.915 93 Q HN 0.336 nan 8.270 nan 0.000 0.448 94 A N 0.326 123.151 122.820 0.008 0.000 1.969 94 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 94 A C 2.081 179.671 177.584 0.010 0.000 1.169 94 A CA 0.752 52.796 52.037 0.012 0.000 0.635 94 A CB -0.439 18.572 19.000 0.018 0.000 0.810 94 A HN 0.321 nan 8.150 nan 0.000 0.445 95 I N -1.354 119.218 120.570 0.004 0.000 2.193 95 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 95 I C 2.710 178.829 176.117 0.004 0.000 1.084 95 I CA 1.318 62.618 61.300 0.000 0.000 1.365 95 I CB -0.402 37.594 38.000 -0.007 0.000 1.064 95 I HN 0.186 nan 8.210 nan 0.000 0.410 96 R N 1.062 121.567 120.500 0.007 0.000 2.096 96 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 96 R C 2.451 178.759 176.300 0.014 0.000 1.139 96 R CA 1.836 57.942 56.100 0.011 0.000 0.952 96 R CB -0.721 29.588 30.300 0.015 0.000 0.854 96 R HN 0.431 nan 8.270 nan 0.000 0.436 97 A N 0.736 123.566 122.820 0.017 0.000 1.859 97 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 97 A C 2.116 179.707 177.584 0.012 0.000 1.198 97 A CA 1.585 53.632 52.037 0.017 0.000 0.629 97 A CB -0.830 18.178 19.000 0.013 0.000 0.830 97 A HN 0.273 nan 8.150 nan 0.000 0.446 98 L N -0.884 120.345 121.223 0.010 0.000 2.261 98 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 98 L C 2.644 179.518 176.870 0.007 0.000 1.114 98 L CA 1.317 56.162 54.840 0.009 0.000 0.777 98 L CB -0.536 41.528 42.059 0.008 0.000 0.910 98 L HN 0.562 nan 8.230 nan 0.000 0.440 99 Q N -0.796 119.008 119.800 0.007 0.000 2.389 99 Q HA 0.009 4.349 4.340 -0.000 0.000 0.204 99 Q C 1.830 177.834 176.000 0.008 0.000 0.944 99 Q CA 0.960 56.767 55.803 0.006 0.000 0.908 99 Q CB 0.195 28.936 28.738 0.005 0.000 1.002 99 Q HN 0.499 nan 8.270 nan 0.000 0.493 100 A N 0.147 122.973 122.820 0.011 0.000 2.431 100 A HA 0.056 4.376 4.320 -0.000 0.000 0.239 100 A C 1.799 179.390 177.584 0.012 0.000 1.230 100 A CA 0.266 52.310 52.037 0.012 0.000 0.928 100 A CB 0.158 19.168 19.000 0.016 0.000 1.006 100 A HN 0.269 nan 8.150 nan 0.000 0.520 101 S N -1.283 114.423 115.700 0.010 0.000 2.500 101 S HA 0.262 4.732 4.470 -0.000 0.000 0.239 101 S C 1.624 176.230 174.600 0.009 0.000 0.989 101 S CA 1.630 59.835 58.200 0.009 0.000 0.951 101 S CB -0.237 62.968 63.200 0.007 0.000 0.759 101 S HN 1.815 nan 8.310 nan 0.000 0.523 102 G N 0.782 109.588 108.800 0.010 0.000 2.397 102 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.211 102 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.211 102 G C 0.003 174.909 174.900 0.011 0.000 1.077 102 G CA -0.131 44.975 45.100 0.011 0.000 0.649 102 G HN 0.505 nan 8.290 nan 0.000 0.511 103 L N 1.922 123.152 121.223 0.012 0.000 2.485 103 L HA 0.289 4.629 4.340 -0.000 0.000 0.275 103 L C 1.083 177.959 176.870 0.010 0.000 1.207 103 L CA 0.048 54.896 54.840 0.013 0.000 0.855 103 L CB 0.892 42.959 42.059 0.013 0.000 1.114 103 L HN 0.498 nan 8.230 nan 0.000 0.485 104 Q N 2.208 122.013 119.800 0.010 0.000 2.286 104 Q HA 0.252 4.592 4.340 -0.000 0.000 0.257 104 Q C -1.090 174.912 176.000 0.005 0.000 0.941 104 Q CA -0.614 55.194 55.803 0.007 0.000 0.912 104 Q CB 1.479 30.221 28.738 0.007 0.000 1.192 104 Q HN 0.442 nan 8.270 nan 0.000 0.410 105 V N 6.464 126.379 119.914 0.001 0.000 2.284 105 V HA 0.063 4.183 4.120 -0.000 0.000 0.260 105 V C 0.732 176.823 176.094 -0.006 0.000 1.084 105 V CA -0.168 62.130 62.300 -0.003 0.000 0.894 105 V CB 0.575 32.395 31.823 -0.005 0.000 1.119 105 V HN 0.870 nan 8.190 nan 0.000 0.484 106 K N 2.546 122.942 120.400 -0.006 0.000 2.103 106 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 106 K C 0.836 177.429 176.600 -0.012 0.000 1.048 106 K CA 1.462 57.745 56.287 -0.007 0.000 0.930 106 K CB 0.011 32.508 32.500 -0.006 0.000 0.716 106 K HN 0.781 nan 8.250 nan 0.000 0.444 107 S N -1.003 114.686 115.700 -0.018 0.000 2.643 107 S HA 0.514 4.984 4.470 -0.000 0.000 0.266 107 S C -1.341 173.239 174.600 -0.034 0.000 1.130 107 S CA -1.223 56.964 58.200 -0.023 0.000 0.817 107 S CB 0.989 64.175 63.200 -0.024 0.000 1.107 107 S HN 0.048 nan 8.310 nan 0.000 0.471 108 I N 0.354 120.903 120.570 -0.035 0.000 2.865 108 I HA 0.808 4.978 4.170 -0.000 0.000 0.302 108 I C -1.333 174.756 176.117 -0.047 0.000 1.140 108 I CA -1.168 60.105 61.300 -0.045 0.000 1.021 108 I CB 2.320 40.300 38.000 -0.033 0.000 1.233 108 I HN 0.568 nan 8.210 nan 0.000 0.427 109 V N 3.000 122.877 119.914 -0.061 0.000 2.737 109 V HA 0.212 4.332 4.120 -0.000 0.000 0.298 109 V C -1.244 174.816 176.094 -0.057 0.000 1.163 109 V CA -0.588 61.678 62.300 -0.056 0.000 0.925 109 V CB 2.311 34.095 31.823 -0.065 0.000 1.037 109 V HN 0.731 nan 8.190 nan 0.000 0.433 110 D N 3.295 123.673 120.400 -0.038 0.000 2.295 110 D HA 0.282 4.922 4.640 -0.000 0.000 0.248 110 D C -0.622 175.664 176.300 -0.024 0.000 1.154 110 D CA 0.139 54.121 54.000 -0.031 0.000 0.857 110 D CB 1.804 42.592 40.800 -0.020 0.000 1.117 110 D HN 0.718 nan 8.370 nan 0.000 0.468 111 D N 2.538 122.925 120.400 -0.022 0.000 2.945 111 D HA 0.094 4.734 4.640 -0.000 0.000 0.366 111 D C -0.776 175.530 176.300 0.009 0.000 1.352 111 D CA -0.352 53.645 54.000 -0.006 0.000 0.810 111 D CB 0.319 41.111 40.800 -0.013 0.000 1.170 111 D HN 0.060 nan 8.370 nan 0.000 0.461 112 T N 2.900 117.457 114.554 0.005 0.000 2.853 112 T HA 0.228 4.578 4.350 -0.000 0.000 0.298 112 T C -2.071 172.636 174.700 0.011 0.000 0.978 112 T CA -0.784 61.320 62.100 0.006 0.000 1.152 112 T CB 1.043 69.909 68.868 -0.004 0.000 0.914 112 T HN 0.263 nan 8.240 nan 0.000 0.539 113 P HA 0.317 nan 4.420 nan 0.000 0.271 113 P C -0.994 176.305 177.300 -0.001 0.000 1.216 113 P CA -0.345 62.755 63.100 0.000 0.000 0.776 113 P CB 0.872 32.569 31.700 -0.005 0.000 0.881 114 V N 4.240 124.157 119.914 0.005 0.000 2.668 114 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 114 V C -2.552 173.559 176.094 0.029 0.000 1.071 114 V CA -1.850 60.467 62.300 0.028 0.000 0.894 114 V CB 2.033 33.896 31.823 0.067 0.000 1.008 114 V HN 0.580 nan 8.190 nan 0.000 0.425 115 P HA 0.472 nan 4.420 nan 0.000 0.281 115 P C -0.714 176.689 177.300 0.171 0.000 1.249 115 P CA -0.234 62.871 63.100 0.007 0.000 0.810 115 P CB 0.810 32.506 31.700 -0.007 0.000 1.008 116 H N 1.038 120.104 119.070 -0.006 0.000 2.770 116 H HA 0.204 4.760 4.556 -0.000 0.000 0.315 116 H C -0.025 175.300 175.328 -0.003 0.000 1.127 116 H CA -0.485 55.561 56.048 -0.004 0.000 1.155 116 H CB -1.351 28.409 29.762 -0.003 0.000 1.397 116 H HN 0.451 nan 8.280 nan 0.000 0.538 117 N N 0.091 118.857 118.700 0.111 0.000 2.483 117 N HA -0.115 4.625 4.740 -0.000 0.000 0.280 117 N C 0.664 176.198 175.510 0.040 0.000 1.315 117 N CA 0.622 53.706 53.050 0.057 0.000 0.637 117 N CB -0.673 37.841 38.487 0.046 0.000 0.893 117 N HN 0.651 nan 8.380 nan 0.000 0.535 118 G N -0.146 108.666 108.800 0.020 0.000 2.834 118 G HA2 0.172 4.132 3.960 -0.000 0.000 0.204 118 G HA3 0.172 4.132 3.960 -0.000 0.000 0.204 118 G C 0.291 175.192 174.900 0.002 0.000 1.176 118 G CA 0.418 45.523 45.100 0.007 0.000 0.818 118 G HN 0.534 nan 8.290 nan 0.000 0.638 119 C N 1.382 120.679 119.300 -0.005 0.000 2.341 119 C HA 0.651 5.111 4.460 -0.000 0.000 0.338 119 C C 0.760 175.751 174.990 0.001 0.000 1.257 119 C CA -0.995 58.020 59.018 -0.005 0.000 1.883 119 C CB 0.821 28.552 27.740 -0.014 0.000 2.334 119 C HN 0.563 nan 8.230 nan 0.000 0.524 120 R N 4.578 125.083 120.500 0.008 0.000 2.458 120 R HA 0.168 4.508 4.340 -0.000 0.000 0.303 120 R C -1.788 174.526 176.300 0.023 0.000 1.013 120 R CA -0.321 55.789 56.100 0.017 0.000 1.026 120 R CB 0.242 30.553 30.300 0.019 0.000 0.948 120 R HN 0.573 nan 8.270 nan 0.000 0.417 121 P HA 0.075 nan 4.420 nan 0.000 0.275 121 P C -1.001 176.360 177.300 0.103 0.000 1.266 121 P CA -0.327 62.805 63.100 0.053 0.000 0.793 121 P CB 0.645 32.388 31.700 0.072 0.000 1.074 122 K N 0.164 120.669 120.400 0.175 0.000 2.319 122 K HA 0.026 4.346 4.320 -0.000 0.000 0.265 122 K C 1.441 178.143 176.600 0.171 0.000 1.000 122 K CA -0.309 56.090 56.287 0.186 0.000 0.943 122 K CB 0.457 33.118 32.500 0.267 0.000 0.950 122 K HN 0.394 nan 8.250 nan 0.000 0.485 123 K N 2.507 122.955 120.400 0.080 0.000 2.160 123 K HA -0.263 4.057 4.320 -0.000 0.000 0.206 123 K C 1.818 178.402 176.600 -0.028 0.000 1.047 123 K CA 1.802 58.105 56.287 0.027 0.000 0.930 123 K CB 0.044 32.545 32.500 0.003 0.000 0.720 123 K HN 0.486 nan 8.250 nan 0.000 0.450 124 K N -0.170 120.182 120.400 -0.080 0.000 2.211 124 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 124 K C -0.257 175.984 176.600 -0.599 0.000 1.047 124 K CA 1.074 57.129 56.287 -0.386 0.000 0.935 124 K CB 0.028 32.193 32.500 -0.559 0.000 0.728 124 K HN 0.135 nan 8.250 nan 0.000 0.452 125 F N 1.176 121.112 119.950 -0.024 0.000 2.530 125 F HA 0.430 4.957 4.527 -0.000 0.000 0.318 125 F C -0.266 175.524 175.800 -0.017 0.000 1.356 125 F CA -0.722 57.263 58.000 -0.026 0.000 1.135 125 F CB 0.755 39.742 39.000 -0.022 0.000 1.315 125 F HN -0.215 nan 8.300 nan 0.000 0.549 126 R N 0.024 120.569 120.500 0.076 0.000 2.799 126 R HA 0.579 4.919 4.340 -0.000 0.000 0.270 126 R C -0.114 176.198 176.300 0.020 0.000 1.010 126 R CA -1.063 55.071 56.100 0.056 0.000 0.916 126 R CB 1.675 32.004 30.300 0.048 0.000 1.228 126 R HN 0.003 nan 8.270 nan 0.000 0.469 127 K N -1.428 118.984 120.400 0.019 0.000 3.376 127 K HA -0.098 4.222 4.320 -0.000 0.000 0.277 127 K C -0.728 175.878 176.600 0.010 0.000 1.371 127 K CA 0.852 57.144 56.287 0.008 0.000 0.881 127 K CB -1.745 30.752 32.500 -0.004 0.000 1.590 127 K HN 0.864 nan 8.250 nan 0.000 0.497 128 A N 2.638 125.470 122.820 0.020 0.000 2.573 128 A HA 0.287 4.607 4.320 -0.000 0.000 0.250 128 A C 1.075 178.667 177.584 0.013 0.000 1.049 128 A CA 1.539 53.589 52.037 0.020 0.000 0.767 128 A CB -0.398 18.620 19.000 0.030 0.000 0.965 128 A HN 1.327 nan 8.150 nan 0.000 0.514 129 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 58.204 58.200 0.006 0.000 1.107 129 S CB 0.000 63.205 63.200 0.008 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517