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 2wh1_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 0.000 176.580 176.600 -0.033 0.000 0.988 11 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 11 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 12 R N 1.419 121.906 120.500 -0.022 0.000 2.837 12 R HA 0.412 4.752 4.340 -0.000 0.000 0.271 12 R C -1.528 174.773 176.300 0.002 0.000 0.993 12 R CA -0.295 55.806 56.100 0.002 0.000 0.931 12 R CB 2.163 32.487 30.300 0.041 0.000 1.206 12 R HN 0.102 nan 8.270 nan 0.000 0.474 13 Q N 1.439 121.249 119.800 0.018 0.000 2.377 13 Q HA 0.475 4.815 4.340 -0.000 0.000 0.279 13 Q C -1.611 174.429 176.000 0.066 0.000 1.049 13 Q CA -1.034 54.801 55.803 0.053 0.000 0.825 13 Q CB 3.130 31.850 28.738 -0.029 0.000 1.401 13 Q HN 0.512 nan 8.270 nan 0.000 0.404 14 V N -2.339 117.634 119.914 0.098 0.000 2.932 14 V HA 0.822 4.942 4.120 -0.000 0.000 0.307 14 V C -0.148 175.988 176.094 0.070 0.000 1.147 14 V CA -0.347 61.995 62.300 0.069 0.000 0.951 14 V CB 1.422 33.284 31.823 0.065 0.000 1.031 14 V HN 0.924 nan 8.190 nan 0.000 0.426 15 A N 1.968 124.818 122.820 0.048 0.000 1.984 15 A HA 0.293 4.613 4.320 -0.000 0.000 0.214 15 A C 1.474 179.080 177.584 0.036 0.000 1.173 15 A CA 1.124 53.186 52.037 0.042 0.000 0.673 15 A CB -0.230 18.788 19.000 0.030 0.000 0.830 15 A HN 1.273 nan 8.150 nan 0.000 0.453 16 S N -0.062 115.658 115.700 0.033 0.000 2.455 16 S HA 0.513 4.983 4.470 -0.000 0.000 0.278 16 S C 0.384 175.004 174.600 0.033 0.000 1.216 16 S CA 0.166 58.383 58.200 0.028 0.000 1.055 16 S CB 0.202 63.417 63.200 0.024 0.000 0.939 16 S HN 0.715 nan 8.310 nan 0.000 0.494 17 G N 3.271 112.088 108.800 0.029 0.000 3.058 17 G HA2 0.742 4.702 3.960 -0.000 0.000 0.282 17 G HA3 0.742 4.702 3.960 -0.000 0.000 0.282 17 G C -1.137 173.779 174.900 0.028 0.000 1.248 17 G CA -0.888 44.232 45.100 0.034 0.000 0.822 17 G HN 0.807 nan 8.290 nan 0.000 0.579 18 R N -1.359 119.164 120.500 0.038 0.000 2.633 18 R HA 0.582 4.922 4.340 -0.000 0.000 0.255 18 R C -1.760 174.576 176.300 0.060 0.000 1.106 18 R CA -0.363 55.752 56.100 0.025 0.000 0.959 18 R CB 1.324 31.651 30.300 0.045 0.000 1.259 18 R HN 1.115 nan 8.270 nan 0.000 0.453 19 A N 3.412 126.231 122.820 -0.003 0.000 2.365 19 A HA 0.722 5.042 4.320 -0.000 0.000 0.318 19 A C -1.849 175.729 177.584 -0.010 0.000 1.091 19 A CA -0.504 51.568 52.037 0.059 0.000 0.763 19 A CB 1.039 20.060 19.000 0.034 0.000 1.248 19 A HN 0.568 nan 8.150 nan 0.000 0.442 20 Y N 0.634 120.954 120.300 0.033 0.000 2.393 20 Y HA 0.609 5.159 4.550 -0.000 0.000 0.341 20 Y C -0.441 175.495 175.900 0.061 0.000 0.988 20 Y CA -0.622 57.504 58.100 0.043 0.000 1.078 20 Y CB 1.999 40.482 38.460 0.039 0.000 1.203 20 Y HN 0.477 nan 8.280 nan 0.000 0.453 21 I N 2.743 123.434 120.570 0.201 0.000 2.420 21 I HA 0.221 4.391 4.170 -0.000 0.000 0.282 21 I C -0.763 175.466 176.117 0.186 0.000 1.019 21 I CA -0.696 60.696 61.300 0.154 0.000 1.130 21 I CB 0.834 38.878 38.000 0.073 0.000 1.262 21 I HN 0.518 nan 8.210 nan 0.000 0.454 22 H N 5.352 124.478 119.070 0.092 0.000 2.604 22 H HA 0.799 5.355 4.556 -0.000 0.000 0.306 22 H C -0.580 174.777 175.328 0.049 0.000 1.075 22 H CA -0.503 55.588 56.048 0.071 0.000 1.357 22 H CB 1.120 30.917 29.762 0.058 0.000 1.426 22 H HN 0.728 nan 8.280 nan 0.000 0.470 23 A N 4.563 127.229 122.820 -0.256 0.000 2.273 23 A HA 0.515 4.835 4.320 -0.000 0.000 0.315 23 A C -0.230 177.181 177.584 -0.288 0.000 1.256 23 A CA -0.385 51.527 52.037 -0.208 0.000 0.851 23 A CB 0.844 19.759 19.000 -0.143 0.000 1.172 23 A HN 0.682 nan 8.150 nan 0.000 0.508 24 S N 1.232 116.821 115.700 -0.185 0.000 2.776 24 S HA 0.644 5.114 4.470 -0.000 0.000 0.306 24 S C 0.176 174.735 174.600 -0.068 0.000 1.114 24 S CA -0.232 57.933 58.200 -0.058 0.000 0.973 24 S CB 0.556 63.781 63.200 0.042 0.000 1.250 24 S HN 0.552 nan 8.310 nan 0.000 0.549 25 Y N 0.502 120.803 120.300 0.001 0.000 2.507 25 Y HA 0.384 4.934 4.550 -0.000 0.000 0.263 25 Y C 1.843 177.752 175.900 0.015 0.000 1.093 25 Y CA 0.135 58.237 58.100 0.003 0.000 1.285 25 Y CB 0.225 38.682 38.460 -0.006 0.000 1.115 25 Y HN 0.524 nan 8.280 nan 0.000 0.533 26 N N 0.214 119.014 118.700 0.168 0.000 2.236 26 N HA 0.072 4.812 4.740 -0.000 0.000 0.196 26 N C -0.449 175.113 175.510 0.087 0.000 1.114 26 N CA 0.366 53.484 53.050 0.113 0.000 0.859 26 N CB 0.381 38.932 38.487 0.107 0.000 0.982 26 N HN 0.265 nan 8.380 nan 0.000 0.493 27 N N -0.842 117.906 118.700 0.079 0.000 4.409 27 N HA 0.036 4.776 4.740 -0.000 0.000 0.208 27 N C -2.121 173.429 175.510 0.067 0.000 1.233 27 N CA -0.161 52.935 53.050 0.078 0.000 0.881 27 N CB 0.482 39.029 38.487 0.101 0.000 1.507 27 N HN -0.235 nan 8.380 nan 0.000 0.511 28 T N 1.654 116.251 114.554 0.071 0.000 2.848 28 T HA 0.728 5.078 4.350 -0.000 0.000 0.285 28 T C -0.566 174.205 174.700 0.118 0.000 0.995 28 T CA -0.387 61.756 62.100 0.070 0.000 0.970 28 T CB 0.447 69.333 68.868 0.029 0.000 0.976 28 T HN 0.572 nan 8.240 nan 0.000 0.441 29 I N 0.452 121.123 120.570 0.169 0.000 2.740 29 I HA 0.898 5.068 4.170 -0.000 0.000 0.303 29 I C -0.734 175.500 176.117 0.195 0.000 1.044 29 I CA -1.447 59.974 61.300 0.201 0.000 1.064 29 I CB 2.018 40.152 38.000 0.225 0.000 1.249 29 I HN 0.420 nan 8.210 nan 0.000 0.433 30 V N 0.806 120.841 119.914 0.201 0.000 2.482 30 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 30 V C -0.349 175.877 176.094 0.220 0.000 1.026 30 V CA -0.300 62.107 62.300 0.178 0.000 0.856 30 V CB 0.704 32.593 31.823 0.109 0.000 1.001 30 V HN 1.008 nan 8.190 nan 0.000 0.424 31 T N 6.501 121.185 114.554 0.217 0.000 2.791 31 T HA 0.694 5.044 4.350 -0.000 0.000 0.288 31 T C -0.448 174.365 174.700 0.189 0.000 0.999 31 T CA -0.358 61.870 62.100 0.215 0.000 0.952 31 T CB 0.349 69.281 68.868 0.106 0.000 0.938 31 T HN 0.665 nan 8.240 nan 0.000 0.444 32 I N 5.111 125.766 120.570 0.141 0.000 2.331 32 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 32 I C 0.730 176.896 176.117 0.083 0.000 0.998 32 I CA -0.800 60.571 61.300 0.117 0.000 1.267 32 I CB 1.442 39.471 38.000 0.047 0.000 1.386 32 I HN 0.589 nan 8.210 nan 0.000 0.476 33 T N 0.950 115.580 114.554 0.128 0.000 2.907 33 T HA 0.346 4.696 4.350 -0.000 0.000 0.292 33 T C -0.345 174.405 174.700 0.084 0.000 1.043 33 T CA -1.000 61.151 62.100 0.084 0.000 1.003 33 T CB 1.924 70.841 68.868 0.081 0.000 1.084 33 T HN 0.656 nan 8.240 nan 0.000 0.483 34 D N 1.561 121.994 120.400 0.056 0.000 2.335 34 D HA 0.085 4.725 4.640 -0.000 0.000 0.236 34 D C -1.869 174.468 176.300 0.062 0.000 1.297 34 D CA -1.530 52.502 54.000 0.054 0.000 0.906 34 D CB -0.289 40.540 40.800 0.049 0.000 1.164 34 D HN 0.270 nan 8.370 nan 0.000 0.469 35 P HA -0.032 nan 4.420 nan 0.000 0.240 35 P C 0.021 177.349 177.300 0.047 0.000 1.186 35 P CA 0.864 63.992 63.100 0.045 0.000 0.755 35 P CB 0.160 31.880 31.700 0.033 0.000 0.870 36 D N -2.403 118.026 120.400 0.049 0.000 2.422 36 D HA 0.172 4.812 4.640 -0.000 0.000 0.218 36 D C 1.711 178.040 176.300 0.048 0.000 1.047 36 D CA 1.027 55.052 54.000 0.041 0.000 0.885 36 D CB 0.123 40.941 40.800 0.030 0.000 1.035 36 D HN 0.104 nan 8.370 nan 0.000 0.502 37 G N 0.629 109.467 108.800 0.063 0.000 2.192 37 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.193 37 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.193 37 G C 0.007 174.909 174.900 0.003 0.000 0.999 37 G CA -0.532 44.603 45.100 0.059 0.000 0.659 37 G HN 0.127 nan 8.290 nan 0.000 0.503 38 N N 2.500 121.207 118.700 0.011 0.000 2.405 38 N HA 0.339 5.079 4.740 -0.000 0.000 0.260 38 N C -2.739 172.770 175.510 -0.002 0.000 1.152 38 N CA -0.763 52.285 53.050 -0.003 0.000 0.948 38 N CB 1.041 39.534 38.487 0.009 0.000 1.111 38 N HN 0.115 nan 8.380 nan 0.000 0.485 39 P HA -0.042 nan 4.420 nan 0.000 0.256 39 P C 0.875 178.169 177.300 -0.009 0.000 1.173 39 P CA 0.083 63.178 63.100 -0.008 0.000 0.768 39 P CB 0.528 32.215 31.700 -0.021 0.000 0.758 40 I N 1.591 122.133 120.570 -0.046 0.000 2.270 40 I HA 0.019 4.189 4.170 -0.000 0.000 0.239 40 I C 0.952 176.936 176.117 -0.223 0.000 1.080 40 I CA 1.759 62.954 61.300 -0.174 0.000 1.383 40 I CB -0.824 37.022 38.000 -0.257 0.000 1.097 40 I HN 0.259 nan 8.210 nan 0.000 0.420 41 T N 0.919 115.391 114.554 -0.138 0.000 2.830 41 T HA 0.396 4.746 4.350 -0.000 0.000 0.322 41 T C -1.256 173.480 174.700 0.060 0.000 1.501 41 T CA -0.655 61.400 62.100 -0.075 0.000 1.036 41 T CB 2.530 71.248 68.868 -0.250 0.000 1.379 41 T HN 0.326 nan 8.240 nan 0.000 0.493 42 W N 0.239 121.492 121.300 -0.078 0.000 3.335 42 W HA 0.896 5.556 4.660 -0.000 0.000 0.335 42 W C -0.740 175.757 176.519 -0.038 0.000 1.164 42 W CA -1.132 56.183 57.345 -0.049 0.000 1.010 42 W CB 0.802 30.235 29.460 -0.046 0.000 1.524 42 W HN 0.826 nan 8.180 nan 0.000 0.605 43 S N 0.050 115.776 115.700 0.043 0.000 2.627 43 S HA 0.574 5.044 4.470 -0.000 0.000 0.268 43 S C -1.207 173.492 174.600 0.165 0.000 1.130 43 S CA 0.189 58.263 58.200 -0.210 0.000 0.819 43 S CB 0.728 63.807 63.200 -0.201 0.000 1.100 43 S HN 1.265 nan 8.310 nan 0.000 0.465 44 S N 0.154 115.896 115.700 0.070 0.000 2.636 44 S HA 0.611 5.081 4.470 -0.000 0.000 0.268 44 S C 1.015 175.650 174.600 0.058 0.000 1.159 44 S CA -0.063 58.224 58.200 0.146 0.000 0.815 44 S CB 0.503 63.876 63.200 0.288 0.000 1.130 44 S HN 1.560 nan 8.310 nan 0.000 0.471 45 G N 0.199 109.045 108.800 0.077 0.000 2.448 45 G HA2 0.158 4.118 3.960 -0.000 0.000 0.219 45 G HA3 0.158 4.118 3.960 -0.000 0.000 0.219 45 G C 1.206 176.158 174.900 0.086 0.000 1.127 45 G CA 0.876 46.014 45.100 0.064 0.000 0.766 45 G HN 1.269 nan 8.290 nan 0.000 0.552 46 G N 0.272 109.135 108.800 0.106 0.000 2.430 46 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.216 46 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.216 46 G C 1.711 176.647 174.900 0.059 0.000 1.146 46 G CA 0.882 46.045 45.100 0.105 0.000 0.793 46 G HN 0.279 nan 8.290 nan 0.000 0.537 47 V N 2.039 121.970 119.914 0.028 0.000 2.324 47 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 47 V C 2.046 178.088 176.094 -0.087 0.000 1.060 47 V CA 1.031 63.286 62.300 -0.074 0.000 1.042 47 V CB -0.512 31.191 31.823 -0.201 0.000 0.650 47 V HN 0.273 nan 8.190 nan 0.000 0.450 48 I N 0.240 120.753 120.570 -0.094 0.000 3.191 48 I HA 0.214 4.384 4.170 -0.000 0.000 0.210 48 I C 2.025 178.098 176.117 -0.075 0.000 1.343 48 I CA 0.899 62.116 61.300 -0.138 0.000 0.679 48 I CB -1.004 36.841 38.000 -0.258 0.000 1.798 48 I HN 0.174 nan 8.210 nan 0.000 0.943 49 G N -0.653 108.085 108.800 -0.103 0.000 3.088 49 G HA2 0.015 3.975 3.960 -0.000 0.000 0.212 49 G HA3 0.015 3.975 3.960 -0.000 0.000 0.212 49 G C 0.326 175.384 174.900 0.263 0.000 1.173 49 G CA -0.107 45.018 45.100 0.042 0.000 0.779 49 G HN 0.448 nan 8.290 nan 0.000 0.540 50 Y N 1.816 122.106 120.300 -0.016 0.000 2.365 50 Y HA 0.325 4.875 4.550 -0.000 0.000 0.340 50 Y C 0.368 176.275 175.900 0.012 0.000 1.016 50 Y CA -1.009 57.089 58.100 -0.004 0.000 1.196 50 Y CB 1.006 39.453 38.460 -0.021 0.000 1.167 50 Y HN 0.007 nan 8.280 nan 0.000 0.509 51 K N 2.865 123.345 120.400 0.133 0.000 2.469 51 K HA 0.830 5.150 4.320 -0.000 0.000 0.254 51 K C -0.042 176.572 176.600 0.023 0.000 0.939 51 K CA -0.193 56.140 56.287 0.076 0.000 0.812 51 K CB 1.899 34.440 32.500 0.070 0.000 1.301 51 K HN 0.758 nan 8.250 nan 0.000 0.433 52 G N 1.521 110.337 108.800 0.027 0.000 2.601 52 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.224 52 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.224 52 G C 0.602 175.507 174.900 0.008 0.000 1.171 52 G CA 0.510 45.616 45.100 0.010 0.000 1.009 52 G HN 1.021 nan 8.290 nan 0.000 0.589 53 S N 0.273 115.965 115.700 -0.012 0.000 2.395 53 S HA 0.041 4.511 4.470 -0.000 0.000 0.225 53 S C 2.014 176.599 174.600 -0.024 0.000 1.027 53 S CA 1.428 59.626 58.200 -0.005 0.000 0.965 53 S CB -0.176 63.019 63.200 -0.009 0.000 0.812 53 S HN 0.718 nan 8.310 nan 0.000 0.482 54 R N 1.504 121.950 120.500 -0.091 0.000 2.241 54 R HA 0.098 4.438 4.340 -0.000 0.000 0.224 54 R C 2.271 178.536 176.300 -0.058 0.000 1.101 54 R CA 0.876 56.870 56.100 -0.177 0.000 0.995 54 R CB -0.284 29.724 30.300 -0.487 0.000 0.870 54 R HN 0.457 nan 8.270 nan 0.000 0.463 55 K N 0.628 121.036 120.400 0.013 0.000 2.152 55 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 55 K C 1.536 178.191 176.600 0.092 0.000 1.048 55 K CA 1.492 57.836 56.287 0.095 0.000 0.933 55 K CB -0.038 32.511 32.500 0.083 0.000 0.721 55 K HN 0.298 nan 8.250 nan 0.000 0.447 56 G N 0.416 109.253 108.800 0.061 0.000 3.337 56 G HA2 0.029 3.989 3.960 -0.000 0.000 0.246 56 G HA3 0.029 3.989 3.960 -0.000 0.000 0.246 56 G C 0.002 174.927 174.900 0.041 0.000 1.131 56 G CA -0.307 44.823 45.100 0.049 0.000 0.773 56 G HN 0.135 nan 8.290 nan 0.000 0.544 57 T N 2.691 117.285 114.554 0.066 0.000 2.906 57 T HA 0.127 4.477 4.350 -0.000 0.000 0.320 57 T C -0.767 173.990 174.700 0.094 0.000 1.088 57 T CA -0.477 61.676 62.100 0.088 0.000 1.120 57 T CB 1.954 70.907 68.868 0.143 0.000 1.000 57 T HN 0.031 nan 8.240 nan 0.000 0.550 58 P HA -0.118 nan 4.420 nan 0.000 0.218 58 P C 1.279 178.663 177.300 0.141 0.000 1.152 58 P CA 0.930 64.080 63.100 0.084 0.000 0.826 58 P CB -0.044 31.696 31.700 0.067 0.000 0.790 59 Y N 1.737 122.076 120.300 0.066 0.000 2.333 59 Y HA -0.039 4.511 4.550 -0.000 0.000 0.290 59 Y C 2.364 178.313 175.900 0.081 0.000 1.144 59 Y CA 0.854 58.998 58.100 0.074 0.000 1.228 59 Y CB -1.201 37.323 38.460 0.107 0.000 0.985 59 Y HN -0.067 nan 8.280 nan 0.000 0.542 60 A N 0.548 123.355 122.820 -0.022 0.000 1.872 60 A HA 0.024 4.344 4.320 -0.000 0.000 0.214 60 A C 2.506 180.027 177.584 -0.106 0.000 1.187 60 A CA 1.686 53.660 52.037 -0.105 0.000 0.614 60 A CB -1.446 17.659 19.000 0.175 0.000 0.826 60 A HN 0.544 nan 8.150 nan 0.000 0.442 61 A N -0.591 122.216 122.820 -0.021 0.000 1.902 61 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 61 A C 2.230 179.795 177.584 -0.031 0.000 1.181 61 A CA 1.904 53.934 52.037 -0.012 0.000 0.623 61 A CB -0.658 18.346 19.000 0.008 0.000 0.818 61 A HN 0.686 nan 8.150 nan 0.000 0.443 62 Q N -0.479 119.306 119.800 -0.024 0.000 1.975 62 Q HA -0.177 4.163 4.340 -0.000 0.000 0.205 62 Q C 2.078 178.035 176.000 -0.072 0.000 0.990 62 Q CA 1.821 57.616 55.803 -0.013 0.000 0.845 62 Q CB -0.351 28.422 28.738 0.058 0.000 0.913 62 Q HN 0.619 nan 8.270 nan 0.000 0.420 63 L N 0.192 121.306 121.223 -0.182 0.000 2.263 63 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 63 L C 2.118 178.871 176.870 -0.195 0.000 1.111 63 L CA 1.139 55.823 54.840 -0.259 0.000 0.773 63 L CB -0.277 41.432 42.059 -0.583 0.000 0.906 63 L HN 0.414 nan 8.230 nan 0.000 0.439 64 A N -0.757 121.974 122.820 -0.148 0.000 1.844 64 A HA 0.026 4.346 4.320 -0.000 0.000 0.212 64 A C 2.422 179.967 177.584 -0.064 0.000 1.221 64 A CA 0.936 52.912 52.037 -0.101 0.000 0.607 64 A CB -0.943 18.024 19.000 -0.055 0.000 0.878 64 A HN 0.408 nan 8.150 nan 0.000 0.451 65 A N -0.187 122.612 122.820 -0.035 0.000 2.042 65 A HA -0.144 4.176 4.320 -0.000 0.000 0.222 65 A C 2.121 179.689 177.584 -0.027 0.000 1.167 65 A CA 1.717 53.745 52.037 -0.015 0.000 0.649 65 A CB -0.709 18.290 19.000 -0.002 0.000 0.809 65 A HN 0.496 nan 8.150 nan 0.000 0.457 66 L N -1.001 120.197 121.223 -0.042 0.000 2.072 66 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 66 L C 2.475 179.313 176.870 -0.054 0.000 1.079 66 L CA 1.454 56.270 54.840 -0.041 0.000 0.752 66 L CB -0.567 41.467 42.059 -0.042 0.000 0.906 66 L HN 0.418 nan 8.230 nan 0.000 0.436 67 D N 0.622 120.975 120.400 -0.078 0.000 2.104 67 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 67 D C 2.128 178.371 176.300 -0.094 0.000 0.994 67 D CA 1.675 55.617 54.000 -0.096 0.000 0.830 67 D CB 0.141 40.864 40.800 -0.129 0.000 0.959 67 D HN 0.206 nan 8.370 nan 0.000 0.452 68 A N 0.652 123.419 122.820 -0.088 0.000 1.940 68 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 68 A C 2.421 179.973 177.584 -0.053 0.000 1.176 68 A CA 2.540 54.529 52.037 -0.079 0.000 0.631 68 A CB -1.031 17.949 19.000 -0.033 0.000 0.814 68 A HN 0.364 nan 8.150 nan 0.000 0.446 69 A N 0.036 122.834 122.820 -0.035 0.000 1.845 69 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 69 A C 2.140 179.714 177.584 -0.017 0.000 1.195 69 A CA 2.152 54.177 52.037 -0.020 0.000 0.616 69 A CB -0.630 18.362 19.000 -0.014 0.000 0.832 69 A HN 0.567 nan 8.150 nan 0.000 0.443 70 K N -0.009 120.377 120.400 -0.023 0.000 2.034 70 K HA -0.244 4.076 4.320 -0.000 0.000 0.214 70 K C 1.997 178.597 176.600 -0.000 0.000 1.051 70 K CA 2.054 58.333 56.287 -0.013 0.000 0.931 70 K CB -0.253 32.233 32.500 -0.023 0.000 0.715 70 K HN 0.450 nan 8.250 nan 0.000 0.446 71 K N -0.267 120.118 120.400 -0.025 0.000 2.152 71 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 71 K C 2.043 178.655 176.600 0.019 0.000 1.048 71 K CA 1.268 57.548 56.287 -0.013 0.000 0.933 71 K CB -0.120 32.326 32.500 -0.090 0.000 0.721 71 K HN 0.288 nan 8.250 nan 0.000 0.447 72 A N 0.831 123.643 122.820 -0.013 0.000 2.016 72 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 72 A C 2.034 179.669 177.584 0.085 0.000 1.162 72 A CA 0.753 52.791 52.037 0.001 0.000 0.662 72 A CB -0.166 18.823 19.000 -0.019 0.000 0.812 72 A HN 0.072 nan 8.150 nan 0.000 0.450 73 M N -0.020 119.617 119.600 0.062 0.000 2.059 73 M HA -0.111 4.369 4.480 -0.000 0.000 0.259 73 M C 2.506 178.858 176.300 0.087 0.000 1.072 73 M CA 1.777 57.112 55.300 0.060 0.000 1.117 73 M CB -1.685 30.934 32.600 0.032 0.000 1.320 73 M HN 0.433 nan 8.290 nan 0.000 0.408 74 A N -1.019 121.860 122.820 0.099 0.000 2.084 74 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 74 A C 1.811 179.452 177.584 0.094 0.000 1.161 74 A CA 1.502 53.590 52.037 0.085 0.000 0.653 74 A CB -1.021 18.032 19.000 0.089 0.000 0.802 74 A HN 0.532 nan 8.150 nan 0.000 0.457 75 Y N -1.339 118.958 120.300 -0.005 0.000 2.482 75 Y HA 0.325 4.875 4.550 0.000 0.000 0.270 75 Y C 1.823 177.724 175.900 0.003 0.000 1.152 75 Y CA 0.350 58.451 58.100 0.001 0.000 1.292 75 Y CB 0.261 38.724 38.460 0.005 0.000 1.070 75 Y HN 0.466 nan 8.280 nan 0.000 0.528 76 G N 0.149 109.026 108.800 0.129 0.000 2.134 76 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.209 76 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.209 76 G C 0.123 175.067 174.900 0.074 0.000 0.993 76 G CA -0.037 45.108 45.100 0.074 0.000 0.669 76 G HN 0.133 nan 8.290 nan 0.000 0.519 77 M N 0.981 120.632 119.600 0.086 0.000 2.246 77 M HA 0.477 4.957 4.480 -0.000 0.000 0.350 77 M C 1.152 177.474 176.300 0.037 0.000 1.406 77 M CA 0.517 55.852 55.300 0.058 0.000 1.089 77 M CB 0.792 33.420 32.600 0.048 0.000 1.782 77 M HN 0.243 nan 8.290 nan 0.000 0.457 78 Q N 1.813 121.630 119.800 0.029 0.000 2.435 78 Q HA 0.313 4.653 4.340 -0.000 0.000 0.180 78 Q C -0.133 175.875 176.000 0.014 0.000 0.699 78 Q CA 0.606 56.421 55.803 0.020 0.000 0.805 78 Q CB -0.275 28.474 28.738 0.018 0.000 1.157 78 Q HN 0.777 nan 8.270 nan 0.000 0.570 79 S N 1.754 117.462 115.700 0.013 0.000 2.457 79 S HA 0.625 5.095 4.470 -0.000 0.000 0.289 79 S C 0.070 174.674 174.600 0.007 0.000 1.163 79 S CA -0.562 57.643 58.200 0.008 0.000 1.078 79 S CB 1.148 64.352 63.200 0.007 0.000 0.987 79 S HN 0.215 nan 8.310 nan 0.000 0.482 80 V N 0.176 120.091 119.914 0.001 0.000 3.130 80 V HA 0.732 4.852 4.120 -0.000 0.000 0.310 80 V C -1.073 175.010 176.094 -0.019 0.000 1.158 80 V CA -0.940 61.358 62.300 -0.004 0.000 1.029 80 V CB 1.570 33.393 31.823 -0.001 0.000 1.057 80 V HN 0.747 nan 8.190 nan 0.000 0.436 81 D N 0.463 120.843 120.400 -0.034 0.000 2.530 81 D HA 0.835 5.475 4.640 -0.000 0.000 0.282 81 D C -0.841 175.408 176.300 -0.085 0.000 1.204 81 D CA -0.205 53.761 54.000 -0.056 0.000 1.093 81 D CB 1.583 42.343 40.800 -0.068 0.000 1.154 81 D HN 0.635 nan 8.370 nan 0.000 0.593 82 V N 0.028 119.869 119.914 -0.122 0.000 3.077 82 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 82 V C -1.347 174.620 176.094 -0.211 0.000 1.276 82 V CA -0.595 61.614 62.300 -0.152 0.000 0.993 82 V CB 2.089 33.863 31.823 -0.081 0.000 1.076 82 V HN 0.367 nan 8.190 nan 0.000 0.434 83 I N 4.627 125.026 120.570 -0.285 0.000 2.563 83 I HA 0.373 4.543 4.170 -0.000 0.000 0.281 83 I C -0.347 175.711 176.117 -0.098 0.000 1.110 83 I CA -0.775 60.369 61.300 -0.261 0.000 1.073 83 I CB 1.888 39.566 38.000 -0.537 0.000 1.215 83 I HN 0.445 nan 8.210 nan 0.000 0.460 84 V N 3.166 123.063 119.914 -0.029 0.000 2.686 84 V HA 0.641 4.761 4.120 -0.000 0.000 0.295 84 V C 0.011 176.138 176.094 0.055 0.000 1.057 84 V CA -0.451 61.863 62.300 0.023 0.000 1.012 84 V CB 1.343 33.168 31.823 0.003 0.000 1.006 84 V HN 0.726 nan 8.190 nan 0.000 0.477 85 R N 2.578 123.123 120.500 0.076 0.000 2.514 85 R HA 0.667 5.007 4.340 -0.000 0.000 0.296 85 R C 0.282 176.574 176.300 -0.014 0.000 1.012 85 R CA 0.054 56.203 56.100 0.081 0.000 0.897 85 R CB 1.739 32.160 30.300 0.202 0.000 1.184 85 R HN 1.577 nan 8.270 nan 0.000 0.440 86 G N 1.390 110.186 108.800 -0.007 0.000 2.482 86 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.214 86 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.214 86 G C -0.600 174.274 174.900 -0.043 0.000 1.271 86 G CA -0.367 44.713 45.100 -0.033 0.000 0.944 86 G HN 0.562 nan 8.290 nan 0.000 0.568 87 T N -0.690 113.816 114.554 -0.079 0.000 2.716 87 T HA 0.951 5.301 4.350 -0.000 0.000 0.286 87 T C 0.297 174.779 174.700 -0.362 0.000 1.052 87 T CA 0.755 62.767 62.100 -0.146 0.000 1.024 87 T CB 1.567 70.397 68.868 -0.063 0.000 1.349 87 T HN 2.755 nan 8.240 nan 0.000 0.525 88 G N -0.856 107.654 108.800 -0.482 0.000 2.453 88 G HA2 0.517 4.477 3.960 -0.000 0.000 0.665 88 G HA3 0.517 4.477 3.960 -0.000 0.000 0.665 88 G C 0.429 175.149 174.900 -0.301 0.000 1.411 88 G CA -0.016 44.711 45.100 -0.622 0.000 0.889 88 G HN 1.032 nan 8.290 nan 0.000 0.651 89 A N 0.590 123.265 122.820 -0.241 0.000 1.970 89 A HA 0.229 4.549 4.320 -0.000 0.000 0.227 89 A C 2.287 179.830 177.584 -0.069 0.000 1.568 89 A CA 2.910 54.886 52.037 -0.103 0.000 0.813 89 A CB -1.135 17.835 19.000 -0.049 0.000 0.833 89 A HN 2.579 nan 8.150 nan 0.000 0.492 90 G N -1.755 107.017 108.800 -0.045 0.000 2.469 90 G HA2 0.378 4.338 3.960 -0.000 0.000 0.293 90 G HA3 0.378 4.338 3.960 -0.000 0.000 0.293 90 G C 0.639 175.515 174.900 -0.041 0.000 0.982 90 G CA 0.274 45.362 45.100 -0.020 0.000 1.401 90 G HN 0.485 nan 8.290 nan 0.000 0.453 91 R N 1.488 121.965 120.500 -0.038 0.000 3.372 91 R HA 0.098 4.438 4.340 -0.000 0.000 0.150 91 R C 1.535 177.823 176.300 -0.020 0.000 0.739 91 R CA 0.149 56.225 56.100 -0.041 0.000 1.041 91 R CB -0.084 30.177 30.300 -0.066 0.000 1.530 91 R HN 0.422 nan 8.270 nan 0.000 0.534 92 E N 0.862 121.052 120.200 -0.016 0.000 2.230 92 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 92 E C 1.598 178.199 176.600 0.002 0.000 0.987 92 E CA 0.686 57.082 56.400 -0.007 0.000 0.841 92 E CB 0.243 29.939 29.700 -0.006 0.000 0.783 92 E HN 0.128 nan 8.360 nan 0.000 0.481 93 Q N -0.372 119.432 119.800 0.007 0.000 2.291 93 Q HA -0.052 4.288 4.340 -0.000 0.000 0.206 93 Q C 1.808 177.818 176.000 0.015 0.000 0.976 93 Q CA 1.176 56.992 55.803 0.021 0.000 0.875 93 Q CB -0.122 28.638 28.738 0.036 0.000 0.927 93 Q HN 0.305 nan 8.270 nan 0.000 0.450 94 A N 0.703 123.528 122.820 0.007 0.000 1.843 94 A HA -0.107 4.213 4.320 -0.000 0.000 0.213 94 A C 2.011 179.599 177.584 0.006 0.000 1.202 94 A CA 0.786 52.828 52.037 0.008 0.000 0.607 94 A CB -0.404 18.602 19.000 0.010 0.000 0.847 94 A HN 0.229 nan 8.150 nan 0.000 0.445 95 I N 0.129 120.700 120.570 0.002 0.000 2.127 95 I HA -0.245 3.925 4.170 -0.000 0.000 0.241 95 I C 2.546 178.664 176.117 0.001 0.000 1.075 95 I CA 1.704 63.003 61.300 -0.001 0.000 1.334 95 I CB -1.403 36.594 38.000 -0.005 0.000 1.040 95 I HN 0.351 nan 8.210 nan 0.000 0.405 96 R N 0.494 120.996 120.500 0.004 0.000 2.159 96 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 96 R C 2.293 178.599 176.300 0.009 0.000 1.131 96 R CA 1.364 57.468 56.100 0.007 0.000 0.982 96 R CB -0.325 29.981 30.300 0.011 0.000 0.868 96 R HN 0.424 nan 8.270 nan 0.000 0.453 97 A N 0.999 123.825 122.820 0.010 0.000 1.897 97 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 97 A C 1.961 179.547 177.584 0.004 0.000 1.181 97 A CA 0.802 52.844 52.037 0.008 0.000 0.620 97 A CB -0.301 18.703 19.000 0.005 0.000 0.821 97 A HN 0.179 nan 8.150 nan 0.000 0.443 98 L N 0.165 121.390 121.223 0.002 0.000 2.622 98 L HA -0.134 4.206 4.340 -0.000 0.000 0.233 98 L C 2.332 179.202 176.870 -0.000 0.000 1.156 98 L CA 0.188 55.029 54.840 0.000 0.000 0.866 98 L CB -0.439 41.620 42.059 -0.001 0.000 0.980 98 L HN 0.467 nan 8.230 nan 0.000 0.448 99 Q N 0.813 120.614 119.800 0.001 0.000 1.967 99 Q HA 0.024 4.364 4.340 -0.000 0.000 0.196 99 Q C 1.904 177.905 176.000 0.002 0.000 0.978 99 Q CA 1.278 57.082 55.803 0.001 0.000 0.833 99 Q CB -0.431 28.309 28.738 0.002 0.000 0.898 99 Q HN 0.387 nan 8.270 nan 0.000 0.446 100 A N 1.961 124.783 122.820 0.004 0.000 2.305 100 A HA 0.058 4.378 4.320 -0.000 0.000 0.236 100 A C 1.587 179.172 177.584 0.003 0.000 1.392 100 A CA 0.702 52.742 52.037 0.004 0.000 1.205 100 A CB -0.690 18.314 19.000 0.007 0.000 0.881 100 A HN 0.402 nan 8.150 nan 0.000 0.558 101 S N -2.215 113.486 115.700 0.002 0.000 2.499 101 S HA 0.425 4.895 4.470 -0.000 0.000 0.225 101 S C 1.410 176.011 174.600 0.002 0.000 1.050 101 S CA 0.906 59.106 58.200 0.000 0.000 0.928 101 S CB 0.057 63.256 63.200 -0.001 0.000 0.803 101 S HN 1.725 nan 8.310 nan 0.000 0.506 102 G N 0.761 109.562 108.800 0.003 0.000 2.192 102 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.193 102 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.193 102 G C -0.361 174.543 174.900 0.005 0.000 0.999 102 G CA -0.118 44.984 45.100 0.004 0.000 0.659 102 G HN 0.370 nan 8.290 nan 0.000 0.503 103 L N 1.341 122.566 121.223 0.004 0.000 2.296 103 L HA 0.518 4.858 4.340 -0.000 0.000 0.286 103 L C 0.660 177.531 176.870 0.002 0.000 1.023 103 L CA -0.818 54.025 54.840 0.005 0.000 0.812 103 L CB 1.339 43.401 42.059 0.005 0.000 1.223 103 L HN 0.382 nan 8.230 nan 0.000 0.421 104 Q N 2.140 121.941 119.800 0.002 0.000 2.263 104 Q HA 0.128 4.468 4.340 -0.000 0.000 0.270 104 Q C -0.430 175.568 176.000 -0.003 0.000 1.104 104 Q CA -0.276 55.527 55.803 0.000 0.000 0.909 104 Q CB 0.775 29.514 28.738 0.001 0.000 1.214 104 Q HN 0.485 nan 8.270 nan 0.000 0.400 105 V N 6.418 126.329 119.914 -0.005 0.000 2.220 105 V HA -0.078 4.042 4.120 -0.000 0.000 0.236 105 V C 1.329 177.416 176.094 -0.012 0.000 1.314 105 V CA 0.533 62.827 62.300 -0.010 0.000 1.349 105 V CB -0.534 31.283 31.823 -0.010 0.000 1.428 105 V HN 0.840 nan 8.190 nan 0.000 0.495 106 K N 1.141 121.534 120.400 -0.012 0.000 2.293 106 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 106 K C 0.978 177.568 176.600 -0.017 0.000 1.045 106 K CA 1.275 57.555 56.287 -0.012 0.000 0.933 106 K CB 0.077 32.571 32.500 -0.011 0.000 0.736 106 K HN 0.662 nan 8.250 nan 0.000 0.463 107 S N -1.540 114.145 115.700 -0.023 0.000 2.663 107 S HA 0.523 4.993 4.470 -0.000 0.000 0.264 107 S C -2.049 172.529 174.600 -0.036 0.000 1.112 107 S CA -0.996 57.187 58.200 -0.028 0.000 0.823 107 S CB 0.803 63.984 63.200 -0.032 0.000 1.111 107 S HN 0.051 nan 8.310 nan 0.000 0.476 108 I N 1.470 122.017 120.570 -0.037 0.000 2.710 108 I HA 0.512 4.682 4.170 -0.000 0.000 0.290 108 I C -1.538 174.556 176.117 -0.039 0.000 1.318 108 I CA -0.722 60.554 61.300 -0.041 0.000 1.045 108 I CB 2.154 40.138 38.000 -0.027 0.000 1.307 108 I HN 0.416 nan 8.210 nan 0.000 0.424 109 V N 3.471 123.354 119.914 -0.050 0.000 2.668 109 V HA 0.231 4.351 4.120 -0.000 0.000 0.304 109 V C -0.969 175.108 176.094 -0.029 0.000 1.071 109 V CA -0.497 61.780 62.300 -0.038 0.000 0.894 109 V CB 2.313 34.108 31.823 -0.046 0.000 1.008 109 V HN 0.732 nan 8.190 nan 0.000 0.425 110 D N 3.130 123.524 120.400 -0.010 0.000 2.453 110 D HA 0.277 4.917 4.640 -0.000 0.000 0.223 110 D C -0.564 175.744 176.300 0.015 0.000 1.183 110 D CA -0.026 53.975 54.000 0.002 0.000 0.933 110 D CB 0.505 41.308 40.800 0.005 0.000 1.038 110 D HN 0.592 nan 8.370 nan 0.000 0.513 111 D N 2.684 123.098 120.400 0.023 0.000 2.373 111 D HA 0.333 4.973 4.640 -0.000 0.000 0.227 111 D C -1.125 175.212 176.300 0.061 0.000 1.091 111 D CA -0.375 53.651 54.000 0.043 0.000 0.840 111 D CB 0.884 41.716 40.800 0.052 0.000 1.060 111 D HN 0.123 nan 8.370 nan 0.000 0.502 112 T N 4.560 119.148 114.554 0.056 0.000 2.933 112 T HA 0.435 4.785 4.350 -0.000 0.000 0.305 112 T C -2.504 172.229 174.700 0.056 0.000 1.092 112 T CA -1.105 61.032 62.100 0.061 0.000 1.008 112 T CB 1.889 70.789 68.868 0.053 0.000 1.102 112 T HN 0.323 nan 8.240 nan 0.000 0.469 113 P HA 0.159 nan 4.420 nan 0.000 0.265 113 P C -0.537 176.784 177.300 0.035 0.000 1.222 113 P CA -0.139 62.981 63.100 0.033 0.000 0.767 113 P CB 0.627 32.344 31.700 0.029 0.000 0.801 114 V N 6.284 126.215 119.914 0.028 0.000 2.205 114 V HA 0.209 4.329 4.120 -0.000 0.000 0.263 114 V C -2.083 174.026 176.094 0.025 0.000 1.138 114 V CA -2.328 60.011 62.300 0.064 0.000 1.059 114 V CB 0.431 32.327 31.823 0.122 0.000 1.232 114 V HN 0.463 nan 8.190 nan 0.000 0.469 115 P HA 0.047 nan 4.420 nan 0.000 0.260 115 P C -0.232 177.098 177.300 0.050 0.000 1.185 115 P CA 0.215 63.273 63.100 -0.071 0.000 0.763 115 P CB 0.379 32.063 31.700 -0.025 0.000 0.776 116 H N 2.544 121.623 119.070 0.014 0.000 2.933 116 H HA 0.143 4.699 4.556 -0.000 0.000 0.306 116 H C 0.243 175.578 175.328 0.010 0.000 1.142 116 H CA -0.336 55.719 56.048 0.012 0.000 1.193 116 H CB -1.515 28.253 29.762 0.010 0.000 1.330 116 H HN 0.588 nan 8.280 nan 0.000 0.585 117 N N -0.546 118.214 118.700 0.101 0.000 2.400 117 N HA -0.119 4.621 4.740 -0.000 0.000 0.278 117 N C 0.585 176.114 175.510 0.032 0.000 1.405 117 N CA 0.182 53.266 53.050 0.057 0.000 0.709 117 N CB -0.476 38.045 38.487 0.057 0.000 0.896 117 N HN 0.625 nan 8.380 nan 0.000 0.495 118 G N 0.254 109.060 108.800 0.010 0.000 2.531 118 G HA2 0.232 4.192 3.960 -0.000 0.000 0.210 118 G HA3 0.232 4.192 3.960 -0.000 0.000 0.210 118 G C -0.093 174.802 174.900 -0.008 0.000 1.547 118 G CA 0.303 45.401 45.100 -0.003 0.000 0.740 118 G HN 0.565 nan 8.290 nan 0.000 0.611 119 C N 2.924 122.214 119.300 -0.018 0.000 2.251 119 C HA 0.564 5.024 4.460 -0.000 0.000 0.323 119 C C 0.651 175.626 174.990 -0.025 0.000 1.241 119 C CA -1.246 57.757 59.018 -0.025 0.000 1.601 119 C CB -0.352 27.365 27.740 -0.038 0.000 2.251 119 C HN 0.634 nan 8.230 nan 0.000 0.488 120 R N 2.255 122.746 120.500 -0.016 0.000 2.513 120 R HA 0.133 4.473 4.340 -0.000 0.000 0.333 120 R C -2.336 173.947 176.300 -0.028 0.000 0.925 120 R CA -0.323 55.771 56.100 -0.011 0.000 1.072 120 R CB -0.600 29.698 30.300 -0.004 0.000 0.914 120 R HN 0.417 nan 8.270 nan 0.000 0.408 121 P HA -0.092 nan 4.420 nan 0.000 0.272 121 P C -0.547 176.710 177.300 -0.072 0.000 1.239 121 P CA -0.060 62.989 63.100 -0.085 0.000 0.807 121 P CB 0.432 32.114 31.700 -0.029 0.000 0.951 122 K N 0.643 120.955 120.400 -0.148 0.000 2.319 122 K HA 0.002 4.322 4.320 -0.000 0.000 0.265 122 K C 1.362 177.991 176.600 0.049 0.000 1.000 122 K CA -0.167 56.081 56.287 -0.065 0.000 0.943 122 K CB 0.267 32.701 32.500 -0.110 0.000 0.950 122 K HN 0.339 nan 8.250 nan 0.000 0.485 123 K N 2.644 123.071 120.400 0.046 0.000 2.173 123 K HA -0.279 4.041 4.320 -0.000 0.000 0.207 123 K C 1.798 178.461 176.600 0.105 0.000 1.046 123 K CA 1.709 58.032 56.287 0.060 0.000 0.929 123 K CB 0.057 32.580 32.500 0.037 0.000 0.720 123 K HN 0.454 nan 8.250 nan 0.000 0.453 124 K N -0.319 120.179 120.400 0.163 0.000 2.020 124 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 124 K C 1.789 178.530 176.600 0.235 0.000 1.050 124 K CA 1.865 58.278 56.287 0.211 0.000 0.929 124 K CB -0.134 32.570 32.500 0.339 0.000 0.714 124 K HN 0.098 nan 8.250 nan 0.000 0.443 125 F N 0.688 120.618 119.950 -0.035 0.000 2.387 125 F HA 0.140 4.667 4.527 -0.000 0.000 0.294 125 F C 2.251 178.037 175.800 -0.023 0.000 1.093 125 F CA 0.371 58.350 58.000 -0.035 0.000 1.420 125 F CB -0.444 38.538 39.000 -0.030 0.000 1.086 125 F HN -0.047 nan 8.300 nan 0.000 0.531 126 R N 0.851 121.463 120.500 0.186 0.000 2.119 126 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 126 R C 2.135 178.472 176.300 0.061 0.000 1.146 126 R CA 1.465 57.622 56.100 0.094 0.000 0.962 126 R CB -0.459 29.877 30.300 0.061 0.000 0.863 126 R HN 0.157 nan 8.270 nan 0.000 0.442 127 K N 0.569 120.998 120.400 0.047 0.000 2.097 127 K HA -0.229 4.091 4.320 -0.000 0.000 0.223 127 K C 1.320 177.927 176.600 0.011 0.000 1.049 127 K CA 1.862 58.159 56.287 0.016 0.000 0.956 127 K CB -0.748 31.748 32.500 -0.007 0.000 0.746 127 K HN 0.257 nan 8.250 nan 0.000 0.461 128 A N 2.548 125.374 122.820 0.010 0.000 3.046 128 A HA 0.097 4.417 4.320 -0.000 0.000 0.259 128 A C 0.666 178.264 177.584 0.023 0.000 1.843 128 A CA 0.138 52.180 52.037 0.007 0.000 1.451 128 A CB -0.487 18.511 19.000 -0.003 0.000 1.025 128 A HN 0.282 nan 8.150 nan 0.000 0.625 129 S N 0.000 115.712 115.700 0.020 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.213 58.200 0.022 0.000 1.107 129 S CB 0.000 63.210 63.200 0.017 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517