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 1fdq_1_A DATA FIRST_RESID 1 DATA SEQUENCE VEAFCATWKL TNSQNFDEYM KALGVGFATR QVGNVTKPTV IISQEGDKVV DATA SEQUENCE IRTLSTFKNT EISFQLGEEF DETTADDRNC KSVVSLDGDK LVHIQKWDGK DATA SEQUENCE ETNFVREIKD GKMVMTLTFG DVVAVRHYEK A 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.249 176.094 0.259 0.000 1.182 1 V CA 0.000 62.513 62.300 0.354 0.000 1.235 1 V CB 0.000 31.944 31.823 0.202 0.000 1.184 2 E N 1.903 122.181 120.200 0.130 0.000 2.153 2 E HA 0.070 4.354 4.350 -0.110 0.000 0.194 2 E C 2.103 178.741 176.600 0.063 0.000 0.988 2 E CA 1.649 58.099 56.400 0.084 0.000 0.811 2 E CB -0.387 29.339 29.700 0.043 0.000 0.746 2 E HN 0.788 nan 8.360 nan 0.000 0.466 3 A N 0.154 122.963 122.820 -0.018 0.000 1.978 3 A HA -0.146 4.108 4.320 -0.110 0.000 0.220 3 A C 1.512 179.024 177.584 -0.120 0.000 1.170 3 A CA 1.117 53.058 52.037 -0.160 0.000 0.636 3 A CB -0.584 18.182 19.000 -0.390 0.000 0.810 3 A HN 0.266 nan 8.150 nan 0.000 0.448 4 F N -1.082 118.981 119.950 0.188 0.000 2.765 4 F HA 0.147 4.609 4.527 -0.108 0.000 0.302 4 F C 0.874 176.892 175.800 0.364 0.000 1.111 4 F CA -0.634 57.522 58.000 0.261 0.000 1.359 4 F CB -0.427 38.624 39.000 0.084 0.000 1.097 4 F HN -0.019 nan 8.300 nan 0.000 0.577 5 C N 2.637 122.149 119.300 0.354 0.000 2.459 5 C HA 0.709 5.103 4.460 -0.110 0.000 0.358 5 C C 0.760 175.834 174.990 0.140 0.000 1.162 5 C CA -0.297 58.857 59.018 0.228 0.000 1.559 5 C CB -2.408 25.404 27.740 0.120 0.000 2.132 5 C HN 0.458 nan 8.230 nan 0.000 0.536 6 A N 3.167 126.073 122.820 0.144 0.000 2.490 6 A HA 0.652 4.906 4.320 -0.110 0.000 0.292 6 A C -0.555 176.905 177.584 -0.208 0.000 1.047 6 A CA -0.499 51.442 52.037 -0.160 0.000 0.632 6 A CB 0.228 18.927 19.000 -0.501 0.000 1.323 6 A HN 0.405 nan 8.150 nan 0.000 0.448 7 T N 1.325 115.693 114.554 -0.309 0.000 2.743 7 T HA 0.519 4.803 4.350 -0.110 0.000 0.293 7 T C -1.097 173.418 174.700 -0.308 0.000 0.945 7 T CA 0.643 62.642 62.100 -0.168 0.000 1.030 7 T CB -0.200 68.606 68.868 -0.103 0.000 0.912 7 T HN 0.400 nan 8.240 nan 0.000 0.483 8 W N 2.411 123.702 121.300 -0.015 0.000 2.689 8 W HA 0.578 5.173 4.660 -0.109 0.000 0.340 8 W C 0.097 176.673 176.519 0.095 0.000 1.060 8 W CA -1.016 56.343 57.345 0.022 0.000 1.218 8 W CB 1.214 30.633 29.460 -0.069 0.000 1.410 8 W HN 0.297 nan 8.180 nan 0.000 0.528 9 K N 2.580 123.242 120.400 0.436 0.000 2.345 9 K HA 0.411 4.665 4.320 -0.110 0.000 0.255 9 K C -0.715 176.150 176.600 0.442 0.000 0.934 9 K CA -1.114 55.393 56.287 0.366 0.000 0.801 9 K CB 2.310 34.923 32.500 0.188 0.000 1.137 9 K HN 0.421 nan 8.250 nan 0.000 0.424 10 L N 3.732 125.152 121.223 0.328 0.000 2.513 10 L HA 0.012 4.286 4.340 -0.110 0.000 0.272 10 L C 0.823 177.644 176.870 -0.083 0.000 1.187 10 L CA 0.912 55.654 54.840 -0.163 0.000 0.895 10 L CB 0.600 42.550 42.059 -0.181 0.000 1.147 10 L HN 0.928 nan 8.230 nan 0.000 0.483 11 T N 0.519 114.998 114.554 -0.125 0.000 2.985 11 T HA 0.192 4.476 4.350 -0.110 0.000 0.254 11 T C 0.358 175.003 174.700 -0.092 0.000 1.021 11 T CA -0.295 61.774 62.100 -0.051 0.000 0.957 11 T CB 0.111 68.984 68.868 0.008 0.000 1.047 11 T HN 0.606 nan 8.240 nan 0.000 0.511 12 N N 0.459 119.070 118.700 -0.148 0.000 2.928 12 N HA 0.418 5.092 4.740 -0.110 0.000 0.247 12 N C -2.012 173.411 175.510 -0.146 0.000 1.141 12 N CA -0.085 52.877 53.050 -0.147 0.000 0.977 12 N CB 1.815 40.182 38.487 -0.200 0.000 1.663 12 N HN 0.319 nan 8.380 nan 0.000 0.509 13 S N 1.536 117.166 115.700 -0.117 0.000 2.540 13 S HA 0.604 5.008 4.470 -0.110 0.000 0.275 13 S C -1.402 173.185 174.600 -0.022 0.000 1.123 13 S CA -0.805 57.336 58.200 -0.098 0.000 0.907 13 S CB 2.064 65.144 63.200 -0.198 0.000 1.081 13 S HN 0.564 nan 8.310 nan 0.000 0.476 14 Q N 1.374 121.184 119.800 0.017 0.000 2.337 14 Q HA 0.476 4.749 4.340 -0.110 0.000 0.270 14 Q C -0.123 175.934 176.000 0.096 0.000 1.043 14 Q CA -0.523 55.309 55.803 0.048 0.000 0.794 14 Q CB 1.553 30.312 28.738 0.035 0.000 1.281 14 Q HN 1.019 nan 8.270 nan 0.000 0.446 15 N N 1.902 120.668 118.700 0.111 0.000 2.741 15 N HA -0.241 4.432 4.740 -0.110 0.000 0.251 15 N C 0.178 175.816 175.510 0.215 0.000 1.112 15 N CA 0.071 53.202 53.050 0.135 0.000 0.750 15 N CB -0.303 38.256 38.487 0.119 0.000 1.119 15 N HN 0.611 nan 8.380 nan 0.000 0.561 16 F N 1.528 121.502 119.950 0.040 0.000 2.293 16 F HA -0.052 4.427 4.527 -0.079 0.000 0.300 16 F C 2.080 177.946 175.800 0.110 0.000 1.086 16 F CA 1.835 59.871 58.000 0.061 0.000 1.375 16 F CB -0.342 38.657 39.000 -0.000 0.000 1.045 16 F HN 0.192 nan 8.300 nan 0.000 0.516 17 D N -0.098 120.315 120.400 0.021 0.000 2.117 17 D HA -0.197 4.377 4.640 -0.110 0.000 0.198 17 D C 2.084 178.350 176.300 -0.056 0.000 0.982 17 D CA 1.284 55.240 54.000 -0.074 0.000 0.828 17 D CB -0.052 40.752 40.800 0.006 0.000 0.967 17 D HN 0.253 nan 8.370 nan 0.000 0.464 18 E N -1.176 119.040 120.200 0.027 0.000 2.107 18 E HA -0.141 4.143 4.350 -0.110 0.000 0.191 18 E C 1.817 178.452 176.600 0.058 0.000 0.982 18 E CA 0.708 57.134 56.400 0.044 0.000 0.809 18 E CB -0.542 29.205 29.700 0.078 0.000 0.756 18 E HN 0.509 nan 8.360 nan 0.000 0.459 19 Y N 0.324 120.614 120.300 -0.016 0.000 2.128 19 Y HA -0.255 4.246 4.550 -0.082 0.000 0.284 19 Y C 1.989 177.827 175.900 -0.103 0.000 1.154 19 Y CA 2.096 60.205 58.100 0.015 0.000 1.149 19 Y CB -0.128 38.384 38.460 0.086 0.000 0.976 19 Y HN 0.039 nan 8.280 nan 0.000 0.505 20 M N -0.156 119.287 119.600 -0.262 0.000 2.159 20 M HA -0.221 4.193 4.480 -0.110 0.000 0.263 20 M C 2.170 178.310 176.300 -0.265 0.000 1.063 20 M CA 1.478 56.553 55.300 -0.376 0.000 1.110 20 M CB -0.270 32.068 32.600 -0.436 0.000 1.374 20 M HN 0.124 nan 8.290 nan 0.000 0.411 21 K N 0.421 120.723 120.400 -0.163 0.000 2.057 21 K HA -0.094 4.160 4.320 -0.110 0.000 0.207 21 K C 2.040 178.590 176.600 -0.084 0.000 1.049 21 K CA 1.594 57.825 56.287 -0.093 0.000 0.931 21 K CB -0.318 32.155 32.500 -0.044 0.000 0.714 21 K HN 0.316 nan 8.250 nan 0.000 0.440 22 A N 1.033 123.802 122.820 -0.084 0.000 1.898 22 A HA -0.141 4.113 4.320 -0.110 0.000 0.216 22 A C 2.039 179.534 177.584 -0.149 0.000 1.181 22 A CA 1.044 53.091 52.037 0.017 0.000 0.620 22 A CB -0.486 18.633 19.000 0.199 0.000 0.819 22 A HN 0.203 nan 8.150 nan 0.000 0.442 23 L N -0.654 120.291 121.223 -0.463 0.000 2.450 23 L HA 0.090 4.364 4.340 -0.110 0.000 0.224 23 L C 1.675 178.406 176.870 -0.231 0.000 1.149 23 L CA 1.427 55.928 54.840 -0.565 0.000 0.816 23 L CB -0.617 41.057 42.059 -0.640 0.000 0.932 23 L HN 0.736 nan 8.230 nan 0.000 0.449 24 G N -0.885 107.826 108.800 -0.149 0.000 2.143 24 G HA2 -0.238 3.656 3.960 -0.110 0.000 0.248 24 G HA3 -0.238 3.656 3.960 -0.110 0.000 0.248 24 G C 0.396 175.249 174.900 -0.079 0.000 0.991 24 G CA 0.321 45.381 45.100 -0.066 0.000 0.689 24 G HN 0.653 nan 8.290 nan 0.000 0.522 25 V N -0.386 119.453 119.914 -0.126 0.000 2.655 25 V HA 0.709 4.762 4.120 -0.110 0.000 0.300 25 V C 1.250 177.315 176.094 -0.049 0.000 1.044 25 V CA -0.031 62.205 62.300 -0.106 0.000 1.095 25 V CB 0.953 32.686 31.823 -0.150 0.000 0.952 25 V HN 1.439 nan 8.190 nan 0.000 0.485 26 G N 3.088 111.875 108.800 -0.021 0.000 2.559 26 G HA2 0.121 4.015 3.960 -0.110 0.000 0.235 26 G HA3 0.121 4.015 3.960 -0.110 0.000 0.235 26 G C 0.113 175.068 174.900 0.091 0.000 1.266 26 G CA 0.018 45.139 45.100 0.034 0.000 0.847 26 G HN 0.888 nan 8.290 nan 0.000 0.583 27 F N 2.580 122.498 119.950 -0.053 0.000 2.120 27 F HA -0.195 4.250 4.527 -0.136 0.000 0.300 27 F C 2.610 178.379 175.800 -0.051 0.000 1.095 27 F CA 1.746 59.715 58.000 -0.051 0.000 1.249 27 F CB -0.516 38.462 39.000 -0.037 0.000 0.995 27 F HN 0.436 nan 8.300 nan 0.000 0.480 28 A N -1.225 121.557 122.820 -0.063 0.000 1.972 28 A HA -0.147 4.106 4.320 -0.110 0.000 0.219 28 A C 2.201 179.692 177.584 -0.155 0.000 1.169 28 A CA 2.132 54.064 52.037 -0.174 0.000 0.635 28 A CB -1.209 17.748 19.000 -0.072 0.000 0.810 28 A HN 0.418 nan 8.150 nan 0.000 0.446 29 T N -0.966 113.530 114.554 -0.095 0.000 2.978 29 T HA 0.001 4.285 4.350 -0.110 0.000 0.262 29 T C 2.028 176.654 174.700 -0.124 0.000 1.063 29 T CA 0.871 62.914 62.100 -0.096 0.000 1.140 29 T CB -0.101 68.729 68.868 -0.063 0.000 0.886 29 T HN 0.467 nan 8.240 nan 0.000 0.470 30 R N 0.847 121.279 120.500 -0.113 0.000 2.092 30 R HA 0.007 4.281 4.340 -0.110 0.000 0.231 30 R C 2.694 178.907 176.300 -0.144 0.000 1.119 30 R CA 0.832 56.860 56.100 -0.119 0.000 0.970 30 R CB -0.130 30.141 30.300 -0.049 0.000 0.864 30 R HN 0.305 nan 8.270 nan 0.000 0.440 31 Q N 0.333 120.002 119.800 -0.219 0.000 2.077 31 Q HA -0.151 4.123 4.340 -0.110 0.000 0.206 31 Q C 2.256 178.105 176.000 -0.251 0.000 0.989 31 Q CA 1.465 57.115 55.803 -0.255 0.000 0.853 31 Q CB -0.321 28.188 28.738 -0.382 0.000 0.907 31 Q HN 0.202 nan 8.270 nan 0.000 0.418 32 V N 0.114 119.850 119.914 -0.296 0.000 2.358 32 V HA -0.170 3.884 4.120 -0.110 0.000 0.246 32 V C 2.254 178.113 176.094 -0.390 0.000 1.047 32 V CA 1.884 63.894 62.300 -0.483 0.000 1.035 32 V CB -1.003 30.558 31.823 -0.436 0.000 0.658 32 V HN 0.458 nan 8.190 nan 0.000 0.452 33 G N -0.374 108.320 108.800 -0.177 0.000 2.509 33 G HA2 -0.191 3.703 3.960 -0.110 0.000 0.218 33 G HA3 -0.191 3.703 3.960 -0.110 0.000 0.218 33 G C 1.369 176.328 174.900 0.097 0.000 1.124 33 G CA 0.543 45.651 45.100 0.013 0.000 0.776 33 G HN 0.505 nan 8.290 nan 0.000 0.547 34 N N 0.045 118.736 118.700 -0.015 0.000 2.368 34 N HA -0.044 4.629 4.740 -0.110 0.000 0.176 34 N C 2.243 177.746 175.510 -0.013 0.000 1.021 34 N CA 1.291 54.358 53.050 0.028 0.000 0.888 34 N CB 0.389 38.874 38.487 -0.004 0.000 0.995 34 N HN 0.350 nan 8.380 nan 0.000 0.437 35 V N -2.323 117.537 119.914 -0.090 0.000 3.621 35 V HA 0.228 4.281 4.120 -0.110 0.000 0.285 35 V C 0.865 176.936 176.094 -0.038 0.000 1.346 35 V CA -0.084 62.177 62.300 -0.065 0.000 1.104 35 V CB -0.037 31.742 31.823 -0.073 0.000 0.913 35 V HN -0.021 nan 8.190 nan 0.000 0.432 36 T N 1.474 115.980 114.554 -0.081 0.000 2.875 36 T HA 0.441 4.725 4.350 -0.110 0.000 0.284 36 T C -0.342 174.403 174.700 0.075 0.000 0.995 36 T CA -0.439 61.695 62.100 0.057 0.000 1.060 36 T CB 1.044 69.927 68.868 0.025 0.000 0.967 36 T HN 0.514 nan 8.240 nan 0.000 0.476 37 K N 5.931 126.402 120.400 0.118 0.000 2.478 37 K HA 0.363 4.617 4.320 -0.110 0.000 0.236 37 K C -2.246 174.430 176.600 0.126 0.000 1.021 37 K CA -1.759 54.577 56.287 0.083 0.000 1.010 37 K CB 1.347 33.886 32.500 0.065 0.000 1.331 37 K HN 0.559 nan 8.250 nan 0.000 0.470 38 P HA 0.079 nan 4.420 nan 0.000 0.274 38 P C -0.659 176.756 177.300 0.191 0.000 1.237 38 P CA -0.297 62.899 63.100 0.159 0.000 0.793 38 P CB 0.997 32.784 31.700 0.145 0.000 0.977 39 T N 1.096 115.734 114.554 0.140 0.000 2.756 39 T HA 0.307 4.591 4.350 -0.110 0.000 0.290 39 T C -0.104 174.648 174.700 0.086 0.000 0.985 39 T CA -0.391 61.787 62.100 0.131 0.000 0.955 39 T CB 0.642 69.564 68.868 0.090 0.000 0.930 39 T HN 0.091 nan 8.240 nan 0.000 0.451 40 V N 5.800 125.745 119.914 0.052 0.000 2.350 40 V HA 0.425 4.479 4.120 -0.110 0.000 0.276 40 V C 0.030 176.181 176.094 0.094 0.000 1.028 40 V CA -0.706 61.578 62.300 -0.026 0.000 0.860 40 V CB 0.720 32.347 31.823 -0.326 0.000 0.990 40 V HN 0.796 nan 8.190 nan 0.000 0.453 41 I N 6.542 127.158 120.570 0.077 0.000 2.312 41 I HA 0.481 4.585 4.170 -0.110 0.000 0.290 41 I C -0.381 175.793 176.117 0.095 0.000 1.008 41 I CA -0.161 61.197 61.300 0.097 0.000 1.226 41 I CB 1.207 39.233 38.000 0.045 0.000 1.371 41 I HN 0.421 nan 8.210 nan 0.000 0.468 42 I N 6.124 126.791 120.570 0.162 0.000 2.433 42 I HA 0.507 4.611 4.170 -0.110 0.000 0.292 42 I C -0.097 176.080 176.117 0.101 0.000 1.001 42 I CA -0.156 61.219 61.300 0.125 0.000 1.119 42 I CB 1.899 40.011 38.000 0.185 0.000 1.289 42 I HN 0.655 nan 8.210 nan 0.000 0.438 43 S N 4.287 120.001 115.700 0.023 0.000 2.588 43 S HA 0.485 4.889 4.470 -0.110 0.000 0.269 43 S C -1.370 173.196 174.600 -0.056 0.000 1.157 43 S CA -1.115 57.086 58.200 0.001 0.000 0.824 43 S CB 1.939 65.131 63.200 -0.013 0.000 1.126 43 S HN 0.576 nan 8.310 nan 0.000 0.464 44 Q N 0.620 120.393 119.800 -0.045 0.000 2.347 44 Q HA 0.420 4.694 4.340 -0.110 0.000 0.262 44 Q C -1.087 174.870 176.000 -0.071 0.000 0.980 44 Q CA -0.249 55.509 55.803 -0.074 0.000 0.867 44 Q CB 1.720 30.435 28.738 -0.039 0.000 1.242 44 Q HN 0.660 nan 8.270 nan 0.000 0.453 45 E N 2.172 122.313 120.200 -0.098 0.000 2.346 45 E HA 0.389 4.673 4.350 -0.110 0.000 0.239 45 E C 0.249 176.804 176.600 -0.075 0.000 0.943 45 E CA -0.334 56.020 56.400 -0.078 0.000 0.751 45 E CB 1.198 30.848 29.700 -0.082 0.000 1.241 45 E HN 0.912 nan 8.360 nan 0.000 0.423 46 G N 3.626 112.393 108.800 -0.056 0.000 2.523 46 G HA2 -0.359 3.535 3.960 -0.110 0.000 0.271 46 G HA3 -0.359 3.535 3.960 -0.110 0.000 0.271 46 G C 0.607 175.476 174.900 -0.051 0.000 1.146 46 G CA 0.268 45.340 45.100 -0.047 0.000 0.961 46 G HN 0.524 nan 8.290 nan 0.000 0.549 47 D N 1.746 122.114 120.400 -0.053 0.000 2.224 47 D HA 0.104 4.677 4.640 -0.110 0.000 0.205 47 D C 1.547 177.802 176.300 -0.076 0.000 0.965 47 D CA 1.635 55.605 54.000 -0.049 0.000 0.852 47 D CB 0.022 40.800 40.800 -0.037 0.000 0.947 47 D HN 0.680 nan 8.370 nan 0.000 0.494 48 K N -0.680 119.647 120.400 -0.122 0.000 2.288 48 K HA 0.561 4.814 4.320 -0.110 0.000 0.234 48 K C -0.570 175.851 176.600 -0.298 0.000 1.037 48 K CA -0.859 55.300 56.287 -0.213 0.000 0.914 48 K CB 1.827 34.175 32.500 -0.253 0.000 1.197 48 K HN -0.322 nan 8.250 nan 0.000 0.471 49 V N 1.457 121.032 119.914 -0.566 0.000 2.417 49 V HA 0.254 4.308 4.120 -0.110 0.000 0.291 49 V C -0.625 174.938 176.094 -0.885 0.000 1.024 49 V CA -0.911 60.996 62.300 -0.656 0.000 0.861 49 V CB 1.595 33.006 31.823 -0.687 0.000 0.985 49 V HN 0.514 nan 8.190 nan 0.000 0.436 50 V N 6.396 126.041 119.914 -0.449 0.000 2.459 50 V HA 0.541 4.595 4.120 -0.110 0.000 0.295 50 V C -0.229 175.777 176.094 -0.147 0.000 1.029 50 V CA -0.443 61.675 62.300 -0.303 0.000 0.874 50 V CB 1.831 33.549 31.823 -0.176 0.000 0.985 50 V HN 0.692 nan 8.190 nan 0.000 0.438 51 I N 5.157 125.694 120.570 -0.054 0.000 2.420 51 I HA 0.495 4.599 4.170 -0.110 0.000 0.282 51 I C 0.040 176.188 176.117 0.050 0.000 1.019 51 I CA -0.372 60.954 61.300 0.043 0.000 1.130 51 I CB 1.320 39.408 38.000 0.148 0.000 1.262 51 I HN 0.472 nan 8.210 nan 0.000 0.454 52 R N 3.738 124.258 120.500 0.033 0.000 2.393 52 R HA 0.579 4.853 4.340 -0.110 0.000 0.310 52 R C -0.841 175.483 176.300 0.039 0.000 0.968 52 R CA -0.451 55.671 56.100 0.036 0.000 0.867 52 R CB 1.981 32.294 30.300 0.022 0.000 1.124 52 R HN 0.435 nan 8.270 nan 0.000 0.450 53 T N 4.790 119.373 114.554 0.048 0.000 2.809 53 T HA 0.354 4.637 4.350 -0.110 0.000 0.296 53 T C -0.218 174.518 174.700 0.061 0.000 1.015 53 T CA -0.616 61.513 62.100 0.050 0.000 0.954 53 T CB 0.620 69.519 68.868 0.052 0.000 0.950 53 T HN 0.246 nan 8.240 nan 0.000 0.450 54 L N 3.404 124.664 121.223 0.063 0.000 2.264 54 L HA 0.720 4.994 4.340 -0.110 0.000 0.289 54 L C 0.498 177.419 176.870 0.085 0.000 1.044 54 L CA -0.456 54.420 54.840 0.061 0.000 0.807 54 L CB 1.227 43.312 42.059 0.043 0.000 1.192 54 L HN 0.685 nan 8.230 nan 0.000 0.425 55 S N -0.073 115.683 115.700 0.093 0.000 2.588 55 S HA 0.392 4.796 4.470 -0.110 0.000 0.275 55 S C 0.498 175.123 174.600 0.042 0.000 1.130 55 S CA -0.114 58.173 58.200 0.145 0.000 0.855 55 S CB 1.875 65.237 63.200 0.270 0.000 1.116 55 S HN 0.648 nan 8.310 nan 0.000 0.472 56 T N 0.058 114.536 114.554 -0.126 0.000 3.148 56 T HA 0.256 4.540 4.350 -0.110 0.000 0.253 56 T C 0.519 174.830 174.700 -0.648 0.000 1.134 56 T CA 0.355 62.176 62.100 -0.465 0.000 1.051 56 T CB -0.778 67.666 68.868 -0.707 0.000 0.959 56 T HN 0.562 nan 8.240 nan 0.000 0.525 57 F N 0.248 120.206 119.950 0.013 0.000 2.789 57 F HA 0.558 5.024 4.527 -0.103 0.000 0.320 57 F C 0.736 176.543 175.800 0.012 0.000 1.079 57 F CA -0.753 57.252 58.000 0.009 0.000 1.205 57 F CB 0.583 39.587 39.000 0.008 0.000 1.046 57 F HN -0.080 nan 8.300 nan 0.000 0.586 58 K N 0.838 121.353 120.400 0.192 0.000 2.600 58 K HA 0.248 4.501 4.320 -0.110 0.000 0.262 58 K C -1.885 174.772 176.600 0.094 0.000 0.935 58 K CA -0.479 55.881 56.287 0.121 0.000 0.866 58 K CB 2.047 34.621 32.500 0.125 0.000 1.354 58 K HN -0.217 nan 8.250 nan 0.000 0.419 59 N N 1.709 120.448 118.700 0.063 0.000 2.573 59 N HA 0.188 4.862 4.740 -0.110 0.000 0.262 59 N C -0.319 175.222 175.510 0.052 0.000 1.029 59 N CA -0.208 52.873 53.050 0.052 0.000 0.882 59 N CB 1.812 40.318 38.487 0.033 0.000 1.204 59 N HN 0.669 nan 8.380 nan 0.000 0.519 60 T N -0.634 113.957 114.554 0.062 0.000 2.867 60 T HA 0.664 4.948 4.350 -0.110 0.000 0.286 60 T C -0.278 174.460 174.700 0.063 0.000 1.022 60 T CA -0.356 61.785 62.100 0.069 0.000 0.933 60 T CB 1.324 70.243 68.868 0.085 0.000 1.280 60 T HN 0.544 nan 8.240 nan 0.000 0.566 61 E N 0.039 120.285 120.200 0.077 0.000 3.969 61 E HA 0.280 4.564 4.350 -0.110 0.000 0.392 61 E C -1.998 174.643 176.600 0.069 0.000 1.040 61 E CA -0.580 55.858 56.400 0.062 0.000 0.784 61 E CB -0.043 29.676 29.700 0.032 0.000 1.278 61 E HN 0.705 nan 8.360 nan 0.000 0.515 62 I N 3.563 124.189 120.570 0.093 0.000 2.406 62 I HA 0.425 4.529 4.170 -0.110 0.000 0.290 62 I C -0.301 175.797 176.117 -0.032 0.000 0.999 62 I CA -0.886 60.475 61.300 0.102 0.000 1.124 62 I CB 2.001 40.165 38.000 0.275 0.000 1.289 62 I HN 0.610 nan 8.210 nan 0.000 0.441 63 S N 6.241 121.828 115.700 -0.187 0.000 2.472 63 S HA 0.893 5.297 4.470 -0.110 0.000 0.303 63 S C -0.657 173.694 174.600 -0.415 0.000 1.099 63 S CA -0.570 57.419 58.200 -0.352 0.000 1.077 63 S CB 1.736 64.800 63.200 -0.227 0.000 1.031 63 S HN 0.549 nan 8.310 nan 0.000 0.487 64 F N -1.357 118.378 119.950 -0.358 0.000 2.877 64 F HA 0.619 5.080 4.527 -0.110 0.000 0.319 64 F C -1.667 174.017 175.800 -0.193 0.000 1.174 64 F CA -1.244 56.522 58.000 -0.389 0.000 0.903 64 F CB 0.904 39.483 39.000 -0.703 0.000 1.357 64 F HN 0.521 nan 8.300 nan 0.000 0.472 65 Q N 1.773 121.707 119.800 0.223 0.000 2.333 65 Q HA 0.598 4.872 4.340 -0.110 0.000 0.267 65 Q C -1.134 175.037 176.000 0.286 0.000 1.012 65 Q CA -1.054 54.851 55.803 0.171 0.000 0.824 65 Q CB 2.906 31.693 28.738 0.082 0.000 1.290 65 Q HN 0.635 nan 8.270 nan 0.000 0.449 66 L N 1.435 122.807 121.223 0.247 0.000 2.559 66 L HA 0.004 4.278 4.340 -0.110 0.000 0.282 66 L C 1.344 178.272 176.870 0.096 0.000 1.232 66 L CA 1.209 56.153 54.840 0.173 0.000 0.885 66 L CB -0.145 41.992 42.059 0.130 0.000 1.131 66 L HN 1.123 nan 8.230 nan 0.000 0.498 67 G N 1.812 110.643 108.800 0.053 0.000 2.205 67 G HA2 -0.250 3.644 3.960 -0.110 0.000 0.261 67 G HA3 -0.250 3.644 3.960 -0.110 0.000 0.261 67 G C 0.215 175.145 174.900 0.049 0.000 0.980 67 G CA -0.113 45.009 45.100 0.036 0.000 0.632 67 G HN 0.629 nan 8.290 nan 0.000 0.533 68 E N 0.794 121.047 120.200 0.088 0.000 2.151 68 E HA 0.366 4.650 4.350 -0.110 0.000 0.275 68 E C 0.029 176.731 176.600 0.170 0.000 0.936 68 E CA -0.539 55.928 56.400 0.112 0.000 0.777 68 E CB 1.201 30.975 29.700 0.123 0.000 1.108 68 E HN 0.454 nan 8.360 nan 0.000 0.401 69 E N 3.384 123.647 120.200 0.104 0.000 2.392 69 E HA 0.171 4.455 4.350 -0.110 0.000 0.264 69 E C -1.012 175.695 176.600 0.179 0.000 1.024 69 E CA 0.004 56.437 56.400 0.056 0.000 0.903 69 E CB 0.437 30.133 29.700 -0.006 0.000 0.963 69 E HN 0.307 nan 8.360 nan 0.000 0.432 70 F N 0.716 120.664 119.950 -0.002 0.000 2.662 70 F HA 0.460 4.922 4.527 -0.109 0.000 0.312 70 F C -1.028 174.790 175.800 0.030 0.000 1.113 70 F CA -1.365 56.649 58.000 0.024 0.000 0.951 70 F CB 0.948 39.976 39.000 0.046 0.000 1.344 70 F HN 0.134 nan 8.300 nan 0.000 0.462 71 D N 1.429 121.940 120.400 0.183 0.000 2.255 71 D HA 0.284 4.857 4.640 -0.110 0.000 0.249 71 D C -0.991 175.412 176.300 0.171 0.000 1.078 71 D CA 0.104 54.149 54.000 0.074 0.000 0.896 71 D CB 1.832 42.690 40.800 0.097 0.000 1.194 71 D HN 0.780 nan 8.370 nan 0.000 0.429 72 E N 0.478 120.710 120.200 0.053 0.000 2.290 72 E HA 0.289 4.573 4.350 -0.110 0.000 0.274 72 E C -1.480 175.159 176.600 0.065 0.000 0.889 72 E CA -0.635 55.846 56.400 0.135 0.000 0.760 72 E CB 1.404 31.181 29.700 0.127 0.000 1.206 72 E HN 0.108 nan 8.360 nan 0.000 0.419 73 T N 3.732 118.336 114.554 0.082 0.000 2.770 73 T HA 0.254 4.538 4.350 -0.110 0.000 0.297 73 T C 0.134 174.854 174.700 0.033 0.000 0.997 73 T CA -0.443 61.677 62.100 0.033 0.000 0.949 73 T CB 0.860 69.751 68.868 0.040 0.000 0.941 73 T HN 0.598 nan 8.240 nan 0.000 0.457 74 T N 0.769 115.312 114.554 -0.019 0.000 2.754 74 T HA 0.500 4.784 4.350 -0.110 0.000 0.286 74 T C 1.873 176.568 174.700 -0.009 0.000 0.997 74 T CA -0.307 61.785 62.100 -0.012 0.000 0.982 74 T CB 0.713 69.528 68.868 -0.087 0.000 1.027 74 T HN 0.436 nan 8.240 nan 0.000 0.529 75 A N 1.126 123.953 122.820 0.012 0.000 1.940 75 A HA -0.075 4.179 4.320 -0.110 0.000 0.219 75 A C 1.840 179.416 177.584 -0.013 0.000 1.176 75 A CA 1.638 53.687 52.037 0.020 0.000 0.631 75 A CB -0.941 18.086 19.000 0.045 0.000 0.814 75 A HN 0.967 nan 8.150 nan 0.000 0.446 76 D N -0.655 119.714 120.400 -0.053 0.000 2.319 76 D HA 0.024 4.598 4.640 -0.110 0.000 0.230 76 D C -0.690 175.553 176.300 -0.096 0.000 1.094 76 D CA 0.459 54.410 54.000 -0.082 0.000 0.856 76 D CB -0.587 40.137 40.800 -0.128 0.000 0.915 76 D HN 0.410 nan 8.370 nan 0.000 0.517 77 D N 0.468 120.820 120.400 -0.080 0.000 2.718 77 D HA -0.171 4.403 4.640 -0.110 0.000 0.242 77 D C -0.538 175.694 176.300 -0.114 0.000 1.123 77 D CA 0.473 54.430 54.000 -0.071 0.000 0.690 77 D CB -1.281 39.495 40.800 -0.039 0.000 1.059 77 D HN 0.443 nan 8.370 nan 0.000 0.429 78 R N 0.789 121.175 120.500 -0.190 0.000 2.387 78 R HA 0.324 4.598 4.340 -0.110 0.000 0.314 78 R C 0.185 176.377 176.300 -0.180 0.000 0.958 78 R CA -0.643 55.286 56.100 -0.286 0.000 0.846 78 R CB 1.147 31.031 30.300 -0.694 0.000 1.147 78 R HN -0.006 nan 8.270 nan 0.000 0.447 79 N N 2.977 121.632 118.700 -0.075 0.000 2.406 79 N HA 0.173 4.847 4.740 -0.110 0.000 0.251 79 N C -0.700 174.822 175.510 0.020 0.000 1.069 79 N CA 0.017 53.059 53.050 -0.014 0.000 0.947 79 N CB 1.002 39.501 38.487 0.020 0.000 1.111 79 N HN 0.443 nan 8.380 nan 0.000 0.497 80 C N 1.485 120.779 119.300 -0.010 0.000 2.630 80 C HA 0.472 4.866 4.460 -0.110 0.000 0.346 80 C C 0.373 175.336 174.990 -0.045 0.000 1.245 80 C CA -0.815 58.217 59.018 0.023 0.000 1.804 80 C CB 1.319 29.046 27.740 -0.021 0.000 2.279 80 C HN 0.454 nan 8.230 nan 0.000 0.498 81 K N 1.409 121.779 120.400 -0.049 0.000 2.389 81 K HA 0.557 4.811 4.320 -0.110 0.000 0.261 81 K C -0.578 175.883 176.600 -0.232 0.000 1.014 81 K CA 0.283 56.490 56.287 -0.133 0.000 0.920 81 K CB 1.069 33.534 32.500 -0.059 0.000 1.149 81 K HN 0.766 nan 8.250 nan 0.000 0.444 82 S N 0.586 115.967 115.700 -0.532 0.000 2.664 82 S HA 0.748 5.151 4.470 -0.110 0.000 0.304 82 S C -0.897 173.323 174.600 -0.632 0.000 1.099 82 S CA -0.870 56.960 58.200 -0.618 0.000 1.003 82 S CB 1.811 64.546 63.200 -0.774 0.000 1.092 82 S HN 0.175 nan 8.310 nan 0.000 0.525 83 V N 1.677 121.382 119.914 -0.349 0.000 2.711 83 V HA 0.432 4.486 4.120 -0.110 0.000 0.304 83 V C -1.034 174.904 176.094 -0.260 0.000 1.097 83 V CA -0.661 61.523 62.300 -0.193 0.000 0.906 83 V CB 1.932 33.690 31.823 -0.109 0.000 1.015 83 V HN 0.683 nan 8.190 nan 0.000 0.427 84 V N 3.880 123.563 119.914 -0.386 0.000 2.513 84 V HA 0.911 4.965 4.120 -0.110 0.000 0.299 84 V C 0.073 176.031 176.094 -0.226 0.000 1.035 84 V CA -0.169 61.824 62.300 -0.511 0.000 0.889 84 V CB 1.934 33.028 31.823 -1.216 0.000 0.988 84 V HN 1.098 nan 8.190 nan 0.000 0.440 85 S N 4.125 119.751 115.700 -0.123 0.000 2.625 85 S HA 0.748 5.151 4.470 -0.110 0.000 0.271 85 S C -1.320 173.270 174.600 -0.016 0.000 1.161 85 S CA -0.852 57.327 58.200 -0.035 0.000 0.820 85 S CB 1.638 64.823 63.200 -0.024 0.000 1.137 85 S HN 0.515 nan 8.310 nan 0.000 0.470 86 L N 1.392 122.627 121.223 0.019 0.000 2.309 86 L HA 0.581 4.855 4.340 -0.110 0.000 0.282 86 L C -0.993 175.899 176.870 0.037 0.000 1.036 86 L CA -0.267 54.596 54.840 0.040 0.000 0.806 86 L CB 1.305 43.408 42.059 0.072 0.000 1.220 86 L HN 0.832 nan 8.230 nan 0.000 0.429 87 D N 3.272 123.697 120.400 0.043 0.000 2.412 87 D HA 0.344 4.918 4.640 -0.110 0.000 0.276 87 D C 0.650 176.981 176.300 0.052 0.000 1.196 87 D CA 0.616 54.639 54.000 0.038 0.000 0.905 87 D CB 1.050 41.867 40.800 0.027 0.000 1.081 87 D HN 0.762 nan 8.370 nan 0.000 0.502 88 G N 4.472 113.303 108.800 0.053 0.000 5.306 88 G HA2 -0.339 3.555 3.960 -0.110 0.000 0.318 88 G HA3 -0.339 3.555 3.960 -0.110 0.000 0.318 88 G C 0.636 175.582 174.900 0.076 0.000 1.413 88 G CA 0.800 45.933 45.100 0.055 0.000 0.981 88 G HN 0.583 nan 8.290 nan 0.000 0.788 89 D N 0.427 120.884 120.400 0.094 0.000 2.510 89 D HA 0.154 4.728 4.640 -0.110 0.000 0.234 89 D C 0.486 176.923 176.300 0.230 0.000 1.178 89 D CA 0.117 54.194 54.000 0.128 0.000 0.816 89 D CB 0.502 41.348 40.800 0.077 0.000 1.143 89 D HN 0.561 nan 8.370 nan 0.000 0.526 90 K N 0.980 121.487 120.400 0.178 0.000 2.123 90 K HA 0.483 4.736 4.320 -0.110 0.000 0.259 90 K C -0.404 176.231 176.600 0.059 0.000 0.960 90 K CA -0.716 55.675 56.287 0.174 0.000 0.872 90 K CB 2.763 35.318 32.500 0.091 0.000 1.079 90 K HN -0.019 nan 8.250 nan 0.000 0.440 91 L N 3.414 124.564 121.223 -0.123 0.000 2.257 91 L HA 0.271 4.545 4.340 -0.110 0.000 0.290 91 L C -0.970 175.826 176.870 -0.123 0.000 1.044 91 L CA -0.849 53.835 54.840 -0.260 0.000 0.810 91 L CB 1.270 42.913 42.059 -0.693 0.000 1.193 91 L HN 0.369 nan 8.230 nan 0.000 0.425 92 V N 3.971 123.846 119.914 -0.065 0.000 2.394 92 V HA 0.294 4.348 4.120 -0.110 0.000 0.282 92 V C -0.277 175.804 176.094 -0.021 0.000 1.031 92 V CA -0.692 61.594 62.300 -0.022 0.000 0.881 92 V CB 1.340 33.154 31.823 -0.016 0.000 0.982 92 V HN 0.526 nan 8.190 nan 0.000 0.451 93 H N 5.709 124.704 119.070 -0.125 0.000 2.511 93 H HA 0.615 5.110 4.556 -0.103 0.000 0.328 93 H C -1.003 174.122 175.328 -0.339 0.000 1.044 93 H CA -0.970 54.952 56.048 -0.210 0.000 1.212 93 H CB 1.255 30.948 29.762 -0.114 0.000 1.428 93 H HN 0.552 nan 8.280 nan 0.000 0.483 94 I N 4.723 125.331 120.570 0.063 0.000 2.465 94 I HA 0.256 4.360 4.170 -0.110 0.000 0.291 94 I C -0.366 175.706 176.117 -0.075 0.000 1.014 94 I CA -0.633 60.616 61.300 -0.084 0.000 1.093 94 I CB 1.983 39.949 38.000 -0.058 0.000 1.267 94 I HN 0.391 nan 8.210 nan 0.000 0.431 95 Q N 6.076 125.809 119.800 -0.112 0.000 2.330 95 Q HA 0.520 4.794 4.340 -0.110 0.000 0.269 95 Q C -1.297 174.837 176.000 0.223 0.000 1.022 95 Q CA -0.921 54.877 55.803 -0.009 0.000 0.796 95 Q CB 2.875 31.545 28.738 -0.114 0.000 1.271 95 Q HN 0.451 nan 8.270 nan 0.000 0.450 96 K N 2.762 123.283 120.400 0.202 0.000 2.463 96 K HA 0.552 4.806 4.320 -0.110 0.000 0.255 96 K C -1.433 175.351 176.600 0.306 0.000 0.942 96 K CA -0.581 55.826 56.287 0.200 0.000 0.814 96 K CB 1.434 33.953 32.500 0.033 0.000 1.122 96 K HN 0.573 nan 8.250 nan 0.000 0.425 97 W N 0.888 122.168 121.300 -0.033 0.000 3.167 97 W HA 0.348 4.955 4.660 -0.088 0.000 0.324 97 W C -1.238 175.275 176.519 -0.010 0.000 1.230 97 W CA -0.900 56.428 57.345 -0.028 0.000 1.184 97 W CB 0.640 30.078 29.460 -0.037 0.000 1.414 97 W HN 0.471 nan 8.180 nan 0.000 0.551 98 D N 2.313 122.665 120.400 -0.080 0.000 2.720 98 D HA -0.130 4.444 4.640 -0.110 0.000 0.229 98 D C 1.463 177.595 176.300 -0.280 0.000 1.198 98 D CA 2.578 56.480 54.000 -0.164 0.000 0.639 98 D CB -1.316 39.413 40.800 -0.119 0.000 1.003 98 D HN 1.550 nan 8.370 nan 0.000 0.411 99 G N -0.550 108.120 108.800 -0.217 0.000 2.212 99 G HA2 -0.395 3.498 3.960 -0.110 0.000 0.267 99 G HA3 -0.395 3.498 3.960 -0.110 0.000 0.267 99 G C 0.396 175.117 174.900 -0.298 0.000 1.002 99 G CA 1.188 46.166 45.100 -0.204 0.000 0.729 99 G HN 0.563 nan 8.290 nan 0.000 0.517 100 K N -0.565 119.521 120.400 -0.523 0.000 2.280 100 K HA 0.765 5.019 4.320 -0.110 0.000 0.234 100 K C -0.233 176.061 176.600 -0.510 0.000 1.028 100 K CA -0.796 55.106 56.287 -0.642 0.000 0.882 100 K CB 1.887 33.679 32.500 -1.179 0.000 1.194 100 K HN 0.172 nan 8.250 nan 0.000 0.458 101 E N 0.750 120.794 120.200 -0.260 0.000 2.311 101 E HA 0.188 4.472 4.350 -0.110 0.000 0.281 101 E C -1.919 174.851 176.600 0.283 0.000 0.905 101 E CA -0.313 56.097 56.400 0.016 0.000 0.778 101 E CB 2.227 31.913 29.700 -0.024 0.000 1.240 101 E HN 0.478 nan 8.360 nan 0.000 0.410 102 T N 2.620 117.414 114.554 0.399 0.000 2.906 102 T HA 0.616 4.900 4.350 -0.110 0.000 0.295 102 T C -1.515 173.230 174.700 0.075 0.000 1.061 102 T CA -0.678 61.676 62.100 0.423 0.000 1.000 102 T CB 1.040 70.241 68.868 0.554 0.000 1.103 102 T HN 0.617 nan 8.240 nan 0.000 0.486 103 N N 1.318 120.046 118.700 0.046 0.000 2.277 103 N HA 0.682 5.356 4.740 -0.110 0.000 0.286 103 N C -1.792 173.684 175.510 -0.057 0.000 1.140 103 N CA -0.774 52.170 53.050 -0.177 0.000 0.799 103 N CB 1.028 39.487 38.487 -0.046 0.000 1.596 103 N HN 0.288 nan 8.380 nan 0.000 0.473 104 F N 0.409 120.366 119.950 0.012 0.000 2.495 104 F HA 0.617 5.069 4.527 -0.126 0.000 0.327 104 F C -0.375 175.420 175.800 -0.009 0.000 1.103 104 F CA -1.459 56.527 58.000 -0.023 0.000 0.949 104 F CB 1.672 40.635 39.000 -0.062 0.000 1.142 104 F HN 0.238 nan 8.300 nan 0.000 0.457 105 V N 3.882 123.886 119.914 0.150 0.000 2.448 105 V HA 0.567 4.621 4.120 -0.110 0.000 0.295 105 V C -0.267 175.843 176.094 0.027 0.000 1.025 105 V CA -0.917 61.421 62.300 0.063 0.000 0.859 105 V CB 1.855 33.705 31.823 0.045 0.000 0.988 105 V HN 0.658 nan 8.190 nan 0.000 0.431 106 R N 4.079 124.564 120.500 -0.026 0.000 2.437 106 R HA 0.664 4.938 4.340 -0.110 0.000 0.310 106 R C -0.707 175.642 176.300 0.080 0.000 0.955 106 R CA -0.583 55.481 56.100 -0.059 0.000 0.851 106 R CB 2.213 32.372 30.300 -0.234 0.000 1.161 106 R HN 0.953 nan 8.270 nan 0.000 0.446 107 E N 2.930 123.233 120.200 0.172 0.000 2.366 107 E HA 0.317 4.601 4.350 -0.110 0.000 0.278 107 E C -0.767 175.904 176.600 0.117 0.000 0.923 107 E CA -0.982 55.571 56.400 0.255 0.000 0.761 107 E CB 1.367 31.141 29.700 0.124 0.000 1.231 107 E HN 0.178 nan 8.360 nan 0.000 0.443 108 I N 1.952 122.528 120.570 0.010 0.000 2.396 108 I HA 0.282 4.386 4.170 -0.110 0.000 0.289 108 I C -0.274 175.834 176.117 -0.015 0.000 1.056 108 I CA -0.377 60.882 61.300 -0.069 0.000 1.365 108 I CB 0.181 38.075 38.000 -0.177 0.000 1.407 108 I HN 0.558 nan 8.210 nan 0.000 0.509 109 K N 4.549 124.953 120.400 0.007 0.000 2.579 109 K HA 0.261 4.515 4.320 -0.110 0.000 0.250 109 K C -0.459 176.169 176.600 0.047 0.000 0.952 109 K CA -0.350 55.950 56.287 0.021 0.000 0.857 109 K CB 0.569 33.075 32.500 0.010 0.000 1.123 109 K HN 0.466 nan 8.250 nan 0.000 0.433 110 D N 3.593 124.019 120.400 0.042 0.000 2.697 110 D HA -0.222 4.352 4.640 -0.110 0.000 0.235 110 D C 0.744 177.084 176.300 0.067 0.000 1.167 110 D CA 2.397 56.426 54.000 0.049 0.000 0.656 110 D CB -0.963 39.866 40.800 0.050 0.000 1.025 110 D HN 0.898 nan 8.370 nan 0.000 0.419 111 G N -0.707 108.138 108.800 0.076 0.000 2.317 111 G HA2 -0.323 3.571 3.960 -0.110 0.000 0.227 111 G HA3 -0.323 3.571 3.960 -0.110 0.000 0.227 111 G C 0.485 175.499 174.900 0.190 0.000 1.042 111 G CA 0.528 45.691 45.100 0.105 0.000 0.623 111 G HN 0.631 nan 8.290 nan 0.000 0.509 112 K N 0.016 120.526 120.400 0.184 0.000 2.211 112 K HA 0.719 4.973 4.320 -0.110 0.000 0.237 112 K C -0.150 176.522 176.600 0.119 0.000 1.002 112 K CA -0.828 55.612 56.287 0.255 0.000 0.885 112 K CB 1.677 34.306 32.500 0.215 0.000 1.136 112 K HN 0.204 nan 8.250 nan 0.000 0.448 113 M N 2.170 121.772 119.600 0.003 0.000 2.088 113 M HA 0.207 4.621 4.480 -0.110 0.000 0.346 113 M C -1.437 174.784 176.300 -0.131 0.000 1.111 113 M CA -0.691 54.455 55.300 -0.257 0.000 1.017 113 M CB 0.947 33.032 32.600 -0.857 0.000 1.568 113 M HN 0.213 nan 8.290 nan 0.000 0.445 114 V N 7.016 126.841 119.914 -0.149 0.000 2.370 114 V HA 0.378 4.432 4.120 -0.110 0.000 0.279 114 V C -0.170 175.831 176.094 -0.155 0.000 1.029 114 V CA -0.446 61.696 62.300 -0.264 0.000 0.870 114 V CB 1.422 33.084 31.823 -0.270 0.000 0.984 114 V HN 0.952 nan 8.190 nan 0.000 0.451 115 M N 4.710 124.217 119.600 -0.156 0.000 2.114 115 M HA 0.426 4.840 4.480 -0.110 0.000 0.332 115 M C -0.510 175.725 176.300 -0.108 0.000 1.014 115 M CA -0.044 55.202 55.300 -0.090 0.000 0.956 115 M CB 1.142 33.719 32.600 -0.038 0.000 1.551 115 M HN 0.639 nan 8.290 nan 0.000 0.427 116 T N 6.243 120.766 114.554 -0.052 0.000 2.743 116 T HA 0.537 4.821 4.350 -0.110 0.000 0.292 116 T C -0.748 173.959 174.700 0.011 0.000 0.972 116 T CA -0.440 61.642 62.100 -0.030 0.000 0.967 116 T CB 0.360 69.229 68.868 0.002 0.000 0.926 116 T HN 0.473 nan 8.240 nan 0.000 0.459 117 L N 3.462 124.644 121.223 -0.069 0.000 2.296 117 L HA 0.657 4.931 4.340 -0.110 0.000 0.286 117 L C 0.549 177.417 176.870 -0.004 0.000 1.023 117 L CA -0.340 54.455 54.840 -0.074 0.000 0.812 117 L CB 1.700 43.406 42.059 -0.589 0.000 1.223 117 L HN 0.555 nan 8.230 nan 0.000 0.421 118 T N 2.589 117.298 114.554 0.259 0.000 2.893 118 T HA 0.692 4.976 4.350 -0.110 0.000 0.293 118 T C -1.572 173.474 174.700 0.577 0.000 1.027 118 T CA -0.373 61.951 62.100 0.372 0.000 0.988 118 T CB 0.743 69.735 68.868 0.206 0.000 1.043 118 T HN 0.274 nan 8.240 nan 0.000 0.461 119 F N 4.629 124.797 119.950 0.364 0.000 2.553 119 F HA 0.594 5.089 4.527 -0.054 0.000 0.335 119 F C 0.735 176.604 175.800 0.116 0.000 1.148 119 F CA 0.399 58.531 58.000 0.219 0.000 0.963 119 F CB 0.790 39.862 39.000 0.120 0.000 1.217 119 F HN 1.075 nan 8.300 nan 0.000 0.441 120 G N 5.558 114.141 108.800 -0.361 0.000 2.629 120 G HA2 -0.346 3.548 3.960 -0.110 0.000 0.313 120 G HA3 -0.346 3.548 3.960 -0.110 0.000 0.313 120 G C 0.560 175.395 174.900 -0.108 0.000 1.217 120 G CA 0.670 45.569 45.100 -0.335 0.000 0.994 120 G HN 0.576 nan 8.290 nan 0.000 0.549 121 D N 0.625 120.979 120.400 -0.077 0.000 2.342 121 D HA 0.296 4.870 4.640 -0.110 0.000 0.221 121 D C 0.516 176.850 176.300 0.057 0.000 1.101 121 D CA 0.320 54.317 54.000 -0.005 0.000 0.837 121 D CB 0.725 41.515 40.800 -0.017 0.000 0.938 121 D HN 0.229 nan 8.370 nan 0.000 0.508 122 V N 1.774 121.755 119.914 0.112 0.000 2.383 122 V HA 0.236 4.290 4.120 -0.110 0.000 0.275 122 V C 0.340 176.598 176.094 0.273 0.000 1.036 122 V CA -0.565 61.853 62.300 0.196 0.000 0.889 122 V CB 1.935 33.909 31.823 0.252 0.000 0.985 122 V HN -0.209 nan 8.190 nan 0.000 0.459 123 V N 3.899 123.936 119.914 0.205 0.000 2.555 123 V HA 0.913 4.967 4.120 -0.110 0.000 0.302 123 V C 0.189 176.371 176.094 0.146 0.000 1.038 123 V CA -0.489 61.912 62.300 0.170 0.000 0.887 123 V CB 1.739 33.625 31.823 0.104 0.000 0.991 123 V HN 0.995 nan 8.190 nan 0.000 0.434 124 A N 3.752 126.613 122.820 0.068 0.000 2.414 124 A HA 0.930 5.184 4.320 -0.110 0.000 0.306 124 A C -1.208 176.355 177.584 -0.035 0.000 1.054 124 A CA -0.578 51.483 52.037 0.040 0.000 0.724 124 A CB 2.034 21.061 19.000 0.046 0.000 1.267 124 A HN 0.663 nan 8.150 nan 0.000 0.418 125 V N 1.837 121.744 119.914 -0.010 0.000 2.680 125 V HA 0.673 4.727 4.120 -0.110 0.000 0.309 125 V C -0.168 175.890 176.094 -0.061 0.000 1.052 125 V CA -0.623 61.657 62.300 -0.033 0.000 0.908 125 V CB 1.931 33.784 31.823 0.051 0.000 1.001 125 V HN 0.950 nan 8.190 nan 0.000 0.431 126 R N 1.778 122.195 120.500 -0.138 0.000 2.621 126 R HA 0.611 4.884 4.340 -0.110 0.000 0.284 126 R C -1.613 174.541 176.300 -0.244 0.000 0.998 126 R CA -0.952 55.016 56.100 -0.221 0.000 0.895 126 R CB 2.238 32.299 30.300 -0.399 0.000 1.195 126 R HN 0.766 nan 8.270 nan 0.000 0.450 127 H N 1.180 120.031 119.070 -0.366 0.000 2.492 127 H HA 0.414 4.903 4.556 -0.112 0.000 0.345 127 H C -1.082 174.008 175.328 -0.397 0.000 1.136 127 H CA -0.177 55.723 56.048 -0.248 0.000 1.202 127 H CB 1.035 30.720 29.762 -0.128 0.000 1.524 127 H HN 0.384 nan 8.280 nan 0.000 0.506 128 Y N 0.418 120.766 120.300 0.080 0.000 2.462 128 Y HA 0.359 4.840 4.550 -0.114 0.000 0.346 128 Y C -0.017 176.084 175.900 0.335 0.000 0.976 128 Y CA -0.765 57.431 58.100 0.159 0.000 1.044 128 Y CB 1.906 40.402 38.460 0.059 0.000 1.230 128 Y HN 0.561 nan 8.280 nan 0.000 0.455 129 E N 2.219 122.745 120.200 0.543 0.000 2.238 129 E HA 0.354 4.638 4.350 -0.110 0.000 0.267 129 E C -1.104 175.683 176.600 0.312 0.000 0.887 129 E CA -1.182 55.467 56.400 0.416 0.000 0.769 129 E CB 2.087 31.912 29.700 0.209 0.000 1.187 129 E HN 0.459 nan 8.360 nan 0.000 0.416 130 K N 1.075 121.468 120.400 -0.012 0.000 2.414 130 K HA 0.223 4.477 4.320 -0.110 0.000 0.272 130 K C 0.186 176.670 176.600 -0.194 0.000 0.993 130 K CA -0.212 55.810 56.287 -0.443 0.000 0.964 130 K CB 0.640 32.778 32.500 -0.604 0.000 0.925 130 K HN 0.510 nan 8.250 nan 0.000 0.487 131 A N 0.000 122.688 122.820 -0.220 0.000 2.254 131 A HA 0.000 4.254 4.320 -0.110 0.000 0.244 131 A CA 0.000 51.970 52.037 -0.111 0.000 0.836 131 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486