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 1n9y_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GATFIVTAGA DGALTGTYES AVXXAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 1.650 3.960 -3.850 0.000 0.244 16 G C 0.000 174.751 174.900 -0.248 0.000 0.946 16 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 17 I N 1.698 121.988 120.570 -0.467 0.000 2.406 17 I HA 0.046 1.906 4.170 -3.850 0.000 0.249 17 I C 1.282 177.409 176.117 0.018 0.000 1.122 17 I CA 0.857 61.987 61.300 -0.284 0.000 1.431 17 I CB -0.185 37.455 38.000 -0.600 0.000 1.087 17 I HN -0.042 nan 8.210 nan 0.000 0.424 18 T N 1.749 116.242 114.554 -0.102 0.000 2.908 18 T HA 0.393 2.433 4.350 -3.850 0.000 0.301 18 T C 0.377 175.049 174.700 -0.046 0.000 1.019 18 T CA 0.895 62.958 62.100 -0.063 0.000 1.152 18 T CB 0.686 69.504 68.868 -0.084 0.000 0.966 18 T HN 0.692 nan 8.240 nan 0.000 0.540 19 G N 2.842 111.605 108.800 -0.062 0.000 2.260 19 G HA2 0.124 1.774 3.960 -3.850 0.000 0.250 19 G HA3 0.124 1.774 3.960 -3.850 0.000 0.250 19 G C -0.796 173.941 174.900 -0.272 0.000 1.340 19 G CA -0.757 44.237 45.100 -0.177 0.000 1.056 19 G HN 0.737 nan 8.290 nan 0.000 0.471 20 T N 0.681 114.953 114.554 -0.469 0.000 2.794 20 T HA 0.614 2.654 4.350 -3.850 0.000 0.280 20 T C -1.142 172.958 174.700 -0.999 0.000 0.987 20 T CA 0.174 61.897 62.100 -0.628 0.000 0.993 20 T CB 1.150 69.711 68.868 -0.512 0.000 0.939 20 T HN 0.478 nan 8.240 nan 0.000 0.449 21 W N 1.825 122.467 121.300 -1.096 0.000 2.761 21 W HA 0.654 3.002 4.660 -3.853 0.000 0.340 21 W C -1.102 174.879 176.519 -0.898 0.000 1.072 21 W CA -0.863 55.906 57.345 -0.959 0.000 1.215 21 W CB 1.230 29.910 29.460 -1.299 0.000 1.420 21 W HN 0.586 nan 8.180 nan 0.000 0.519 22 Y N 2.168 122.565 120.300 0.162 0.000 2.512 22 Y HA 0.362 2.602 4.550 -3.850 0.000 0.348 22 Y C 0.435 176.526 175.900 0.318 0.000 0.990 22 Y CA -1.235 56.974 58.100 0.182 0.000 1.033 22 Y CB 1.484 39.974 38.460 0.050 0.000 1.259 22 Y HN 0.451 nan 8.280 nan 0.000 0.461 23 N N -0.131 118.782 118.700 0.356 0.000 2.813 23 N HA 0.199 2.629 4.740 -3.850 0.000 0.320 23 N C -0.011 175.567 175.510 0.114 0.000 1.315 23 N CA -0.679 52.420 53.050 0.081 0.000 0.871 23 N CB 0.648 39.050 38.487 -0.142 0.000 1.241 23 N HN 0.533 nan 8.380 nan 0.000 0.602 24 Q N -0.524 119.312 119.800 0.060 0.000 2.360 24 Q HA 0.286 2.317 4.340 -3.850 0.000 0.202 24 Q C 0.531 176.571 176.000 0.066 0.000 0.915 24 Q CA 0.225 56.065 55.803 0.062 0.000 0.943 24 Q CB 0.152 28.920 28.738 0.049 0.000 1.064 24 Q HN 0.567 nan 8.270 nan 0.000 0.511 25 L N -0.700 120.574 121.223 0.085 0.000 2.769 25 L HA 0.257 2.287 4.340 -3.850 0.000 0.240 25 L C 0.751 177.680 176.870 0.099 0.000 1.163 25 L CA 0.223 55.115 54.840 0.085 0.000 0.962 25 L CB 0.266 42.382 42.059 0.096 0.000 1.258 25 L HN 0.292 nan 8.230 nan 0.000 0.513 26 G N 0.575 109.441 108.800 0.109 0.000 2.141 26 G HA2 -0.249 1.401 3.960 -3.850 0.000 0.242 26 G HA3 -0.249 1.401 3.960 -3.850 0.000 0.242 26 G C 0.313 175.291 174.900 0.130 0.000 0.982 26 G CA 0.117 45.282 45.100 0.107 0.000 0.662 26 G HN 0.475 nan 8.290 nan 0.000 0.527 27 A N -0.282 122.633 122.820 0.159 0.000 2.304 27 A HA 0.852 2.862 4.320 -3.850 0.000 0.301 27 A C 0.356 177.973 177.584 0.056 0.000 1.132 27 A CA 0.723 52.832 52.037 0.120 0.000 0.819 27 A CB 1.060 20.202 19.000 0.236 0.000 1.094 27 A HN 0.765 nan 8.150 nan 0.000 0.492 28 T N 1.869 116.348 114.554 -0.125 0.000 2.886 28 T HA 0.636 2.676 4.350 -3.850 0.000 0.292 28 T C -0.995 173.494 174.700 -0.351 0.000 1.012 28 T CA -0.113 61.850 62.100 -0.229 0.000 0.982 28 T CB 0.873 69.656 68.868 -0.142 0.000 1.018 28 T HN 0.807 nan 8.240 nan 0.000 0.451 29 F N 1.511 121.177 119.950 -0.474 0.000 2.588 29 F HA 0.840 3.057 4.527 -3.850 0.000 0.310 29 F C -1.528 174.069 175.800 -0.338 0.000 1.082 29 F CA -1.625 56.112 58.000 -0.439 0.000 0.929 29 F CB 1.154 39.834 39.000 -0.534 0.000 1.254 29 F HN 0.557 nan 8.300 nan 0.000 0.455 30 I N 4.524 125.068 120.570 -0.044 0.000 2.406 30 I HA 0.730 2.590 4.170 -3.850 0.000 0.290 30 I C -1.724 174.402 176.117 0.016 0.000 0.999 30 I CA -1.003 60.235 61.300 -0.103 0.000 1.124 30 I CB 1.513 39.445 38.000 -0.113 0.000 1.289 30 I HN 0.752 nan 8.210 nan 0.000 0.441 31 V N 6.306 126.228 119.914 0.013 0.000 2.823 31 V HA 0.586 2.396 4.120 -3.850 0.000 0.312 31 V C -0.460 175.602 176.094 -0.054 0.000 1.072 31 V CA -0.091 62.200 62.300 -0.015 0.000 0.937 31 V CB 2.619 34.446 31.823 0.007 0.000 1.013 31 V HN 0.807 nan 8.190 nan 0.000 0.430 32 T N 5.481 119.992 114.554 -0.073 0.000 2.779 32 T HA 0.667 2.708 4.350 -3.850 0.000 0.280 32 T C -0.172 174.474 174.700 -0.090 0.000 0.987 32 T CA 0.048 62.106 62.100 -0.070 0.000 0.966 32 T CB 1.352 70.194 68.868 -0.044 0.000 0.933 32 T HN 1.052 nan 8.240 nan 0.000 0.442 33 A N 3.067 125.807 122.820 -0.132 0.000 2.366 33 A HA 0.679 2.689 4.320 -3.850 0.000 0.322 33 A C 0.867 178.477 177.584 0.043 0.000 1.397 33 A CA -0.684 51.241 52.037 -0.187 0.000 0.984 33 A CB -0.129 18.488 19.000 -0.638 0.000 1.149 33 A HN 0.932 nan 8.150 nan 0.000 0.540 34 G N 0.760 109.654 108.800 0.156 0.000 2.527 34 G HA2 0.443 2.093 3.960 -3.850 0.000 0.248 34 G HA3 0.443 2.093 3.960 -3.850 0.000 0.248 34 G C 1.051 176.055 174.900 0.173 0.000 1.231 34 G CA 0.106 45.283 45.100 0.128 0.000 0.838 34 G HN 1.276 nan 8.290 nan 0.000 0.570 35 A N 0.961 123.837 122.820 0.093 0.000 2.178 35 A HA -0.031 1.979 4.320 -3.850 0.000 0.218 35 A C 1.786 179.379 177.584 0.015 0.000 1.157 35 A CA 1.801 53.879 52.037 0.069 0.000 0.689 35 A CB -0.119 18.905 19.000 0.039 0.000 0.787 35 A HN 0.663 nan 8.150 nan 0.000 0.465 36 D N -2.498 117.905 120.400 0.005 0.000 2.339 36 D HA 0.270 2.600 4.640 -3.850 0.000 0.217 36 D C 1.120 177.364 176.300 -0.094 0.000 1.050 36 D CA 0.815 54.793 54.000 -0.036 0.000 0.856 36 D CB -0.446 40.346 40.800 -0.013 0.000 0.922 36 D HN 0.689 nan 8.370 nan 0.000 0.518 37 G N -0.412 108.292 108.800 -0.160 0.000 2.176 37 G HA2 -0.116 1.534 3.960 -3.850 0.000 0.232 37 G HA3 -0.116 1.534 3.960 -3.850 0.000 0.232 37 G C 0.452 175.338 174.900 -0.024 0.000 0.986 37 G CA 0.076 44.945 45.100 -0.385 0.000 0.643 37 G HN 0.798 nan 8.290 nan 0.000 0.522 38 A N 0.027 122.916 122.820 0.116 0.000 2.302 38 A HA 0.817 2.827 4.320 -3.850 0.000 0.285 38 A C 0.140 177.838 177.584 0.191 0.000 1.105 38 A CA -0.133 51.981 52.037 0.129 0.000 0.816 38 A CB 0.623 19.661 19.000 0.063 0.000 1.067 38 A HN 0.847 nan 8.150 nan 0.000 0.489 39 L N 1.945 123.232 121.223 0.107 0.000 2.349 39 L HA 0.581 2.611 4.340 -3.850 0.000 0.278 39 L C -0.114 176.728 176.870 -0.046 0.000 0.996 39 L CA -0.418 54.420 54.840 -0.004 0.000 0.825 39 L CB 2.094 44.131 42.059 -0.037 0.000 1.243 39 L HN 0.911 nan 8.230 nan 0.000 0.412 40 T N -0.503 114.006 114.554 -0.074 0.000 2.912 40 T HA 0.931 2.971 4.350 -3.850 0.000 0.299 40 T C -0.208 174.437 174.700 -0.092 0.000 1.052 40 T CA -0.454 61.604 62.100 -0.070 0.000 0.996 40 T CB 2.659 71.506 68.868 -0.034 0.000 1.070 40 T HN 0.862 nan 8.240 nan 0.000 0.465 41 G N 0.701 109.448 108.800 -0.088 0.000 2.356 41 G HA2 0.561 2.211 3.960 -3.850 0.000 0.281 41 G HA3 0.561 2.211 3.960 -3.850 0.000 0.281 41 G C -1.461 173.415 174.900 -0.039 0.000 1.246 41 G CA -0.628 44.430 45.100 -0.069 0.000 0.889 41 G HN 0.901 nan 8.290 nan 0.000 0.486 42 T N -0.168 114.384 114.554 -0.003 0.000 2.912 42 T HA 0.565 2.605 4.350 -3.850 0.000 0.299 42 T C -1.949 172.825 174.700 0.122 0.000 1.052 42 T CA -0.209 61.925 62.100 0.057 0.000 0.996 42 T CB 1.924 70.818 68.868 0.044 0.000 1.070 42 T HN 0.562 nan 8.240 nan 0.000 0.465 43 Y N 2.214 122.560 120.300 0.077 0.000 2.328 43 Y HA 0.483 2.756 4.550 -3.795 0.000 0.333 43 Y C -0.077 175.999 175.900 0.293 0.000 0.958 43 Y CA -0.955 57.244 58.100 0.165 0.000 1.167 43 Y CB 1.136 39.657 38.460 0.102 0.000 1.151 43 Y HN 0.648 nan 8.280 nan 0.000 0.470 44 E N 3.104 123.414 120.200 0.182 0.000 2.113 44 E HA 0.223 2.263 4.350 -3.850 0.000 0.273 44 E C 0.068 176.846 176.600 0.296 0.000 0.924 44 E CA -0.114 56.435 56.400 0.248 0.000 0.764 44 E CB 1.064 30.820 29.700 0.094 0.000 1.104 44 E HN 0.770 nan 8.360 nan 0.000 0.406 45 S N 2.896 118.894 115.700 0.498 0.000 2.496 45 S HA 0.196 2.356 4.470 -3.850 0.000 0.224 45 S C 0.526 175.273 174.600 0.244 0.000 0.996 45 S CA 0.185 58.660 58.200 0.459 0.000 0.927 45 S CB 0.395 63.844 63.200 0.416 0.000 0.774 45 S HN 0.432 nan 8.310 nan 0.000 0.524 46 A N 1.331 124.266 122.820 0.192 0.000 2.476 46 A HA 0.658 2.668 4.320 -3.850 0.000 0.280 46 A C -0.133 177.503 177.584 0.087 0.000 1.081 46 A CA -0.721 51.387 52.037 0.118 0.000 0.753 46 A CB 1.084 20.142 19.000 0.097 0.000 1.248 46 A HN 0.201 nan 8.150 nan 0.000 0.424 51 E N 1.120 121.169 120.200 -0.252 0.000 2.512 51 E HA 0.017 2.057 4.350 -3.850 0.000 0.195 51 E C 1.020 177.564 176.600 -0.092 0.000 1.083 51 E CA 0.736 56.938 56.400 -0.329 0.000 0.873 51 E CB -0.037 29.442 29.700 -0.370 0.000 0.897 51 E HN 0.638 nan 8.360 nan 0.000 0.514 52 S N -0.099 115.574 115.700 -0.044 0.000 2.663 52 S HA 0.235 2.395 4.470 -3.850 0.000 0.243 52 S C 0.220 174.877 174.600 0.095 0.000 1.009 52 S CA -0.718 57.537 58.200 0.092 0.000 0.988 52 S CB 0.341 63.642 63.200 0.168 0.000 0.896 52 S HN -0.010 nan 8.310 nan 0.000 0.502 53 R N 0.625 121.044 120.500 -0.136 0.000 2.532 53 R HA 0.661 2.691 4.340 -3.850 0.000 0.295 53 R C -1.553 174.558 176.300 -0.315 0.000 0.968 53 R CA -0.504 55.577 56.100 -0.032 0.000 0.916 53 R CB 1.033 31.349 30.300 0.025 0.000 1.124 53 R HN 0.378 nan 8.270 nan 0.000 0.463 54 Y N -0.234 120.183 120.300 0.194 0.000 2.553 54 Y HA 0.307 2.659 4.550 -3.664 0.000 0.347 54 Y C -0.023 175.901 175.900 0.040 0.000 1.019 54 Y CA -1.318 56.845 58.100 0.105 0.000 1.032 54 Y CB 1.484 39.977 38.460 0.054 0.000 1.284 54 Y HN 0.163 nan 8.280 nan 0.000 0.466 55 V N 3.832 123.827 119.914 0.135 0.000 2.740 55 V HA 0.178 1.988 4.120 -3.850 0.000 0.303 55 V C -0.196 175.901 176.094 0.004 0.000 1.054 55 V CA -0.212 62.118 62.300 0.050 0.000 1.106 55 V CB 0.522 32.357 31.823 0.019 0.000 0.957 55 V HN 0.566 nan 8.190 nan 0.000 0.486 56 L N 2.972 124.179 121.223 -0.027 0.000 2.362 56 L HA 0.986 3.016 4.340 -3.850 0.000 0.271 56 L C -0.375 176.456 176.870 -0.065 0.000 1.002 56 L CA 0.029 54.827 54.840 -0.069 0.000 0.818 56 L CB 2.398 44.330 42.059 -0.212 0.000 1.298 56 L HN 0.535 nan 8.230 nan 0.000 0.420 57 T N 1.941 116.493 114.554 -0.004 0.000 2.952 57 T HA 0.895 2.935 4.350 -3.850 0.000 0.305 57 T C -0.196 174.554 174.700 0.084 0.000 1.064 57 T CA -0.168 61.939 62.100 0.012 0.000 1.008 57 T CB 1.673 70.546 68.868 0.009 0.000 1.078 57 T HN 1.230 nan 8.240 nan 0.000 0.459 58 G N 1.788 110.637 108.800 0.083 0.000 2.578 58 G HA2 0.702 2.352 3.960 -3.850 0.000 0.302 58 G HA3 0.702 2.352 3.960 -3.850 0.000 0.302 58 G C -2.015 172.959 174.900 0.124 0.000 1.243 58 G CA -0.780 44.404 45.100 0.141 0.000 0.843 58 G HN 0.574 nan 8.290 nan 0.000 0.486 59 R N -1.112 119.483 120.500 0.158 0.000 2.774 59 R HA 0.643 2.673 4.340 -3.850 0.000 0.272 59 R C -1.653 174.790 176.300 0.238 0.000 1.000 59 R CA -0.633 55.559 56.100 0.154 0.000 0.906 59 R CB 1.686 32.030 30.300 0.073 0.000 1.227 59 R HN 0.925 nan 8.270 nan 0.000 0.468 60 Y N -2.236 118.084 120.300 0.033 0.000 2.625 60 Y HA 0.405 2.645 4.550 -3.850 0.000 0.338 60 Y C -0.941 174.976 175.900 0.028 0.000 1.123 60 Y CA -1.623 56.499 58.100 0.036 0.000 1.046 60 Y CB 0.982 39.453 38.460 0.019 0.000 1.299 60 Y HN 0.449 nan 8.280 nan 0.000 0.464 61 D N 1.504 121.872 120.400 -0.054 0.000 2.348 61 D HA 0.129 2.459 4.640 -3.850 0.000 0.259 61 D C 0.739 176.918 176.300 -0.203 0.000 1.296 61 D CA 0.633 54.565 54.000 -0.114 0.000 0.931 61 D CB 0.798 41.616 40.800 0.030 0.000 1.067 61 D HN 0.691 nan 8.370 nan 0.000 0.503 62 S N 2.322 117.770 115.700 -0.421 0.000 2.603 62 S HA 0.178 2.339 4.470 -3.850 0.000 0.220 62 S C 0.896 175.465 174.600 -0.053 0.000 0.967 62 S CA -0.054 57.961 58.200 -0.309 0.000 0.920 62 S CB 0.303 63.275 63.200 -0.379 0.000 0.773 62 S HN 0.442 nan 8.310 nan 0.000 0.529 63 A N 2.553 125.356 122.820 -0.029 0.000 3.355 63 A HA 0.559 2.570 4.320 -3.850 0.000 0.290 63 A C -2.479 175.127 177.584 0.037 0.000 0.973 63 A CA -1.329 50.717 52.037 0.015 0.000 0.933 63 A CB 0.274 19.274 19.000 -0.000 0.000 1.138 63 A HN 0.387 nan 8.150 nan 0.000 0.490 64 P HA 0.356 nan 4.420 nan 0.000 0.271 64 P C 0.401 177.742 177.300 0.069 0.000 1.244 64 P CA 0.068 63.218 63.100 0.083 0.000 0.793 64 P CB 0.748 32.528 31.700 0.132 0.000 0.984 65 A N 0.832 123.691 122.820 0.065 0.000 2.346 65 A HA 0.338 2.348 4.320 -3.850 0.000 0.252 65 A C 0.612 178.233 177.584 0.061 0.000 1.089 65 A CA 0.150 52.220 52.037 0.054 0.000 0.797 65 A CB -0.515 18.513 19.000 0.046 0.000 1.047 65 A HN 0.518 nan 8.150 nan 0.000 0.494 66 T N 1.047 115.631 114.554 0.051 0.000 3.393 66 T HA 0.225 2.265 4.350 -3.850 0.000 0.255 66 T C -0.226 174.499 174.700 0.041 0.000 1.008 66 T CA 0.203 62.334 62.100 0.052 0.000 1.053 66 T CB -0.322 68.576 68.868 0.050 0.000 1.120 66 T HN 0.767 nan 8.240 nan 0.000 0.538 67 D N -0.141 120.283 120.400 0.040 0.000 2.440 67 D HA 0.262 2.592 4.640 -3.850 0.000 0.216 67 D C 1.486 177.804 176.300 0.031 0.000 1.150 67 D CA 0.035 54.054 54.000 0.032 0.000 0.832 67 D CB -0.005 40.812 40.800 0.029 0.000 0.992 67 D HN 0.422 nan 8.370 nan 0.000 0.502 68 G N -0.195 108.626 108.800 0.035 0.000 2.194 68 G HA2 -0.246 1.404 3.960 -3.850 0.000 0.236 68 G HA3 -0.246 1.404 3.960 -3.850 0.000 0.236 68 G C 0.346 175.266 174.900 0.032 0.000 0.987 68 G CA 0.126 45.244 45.100 0.030 0.000 0.635 68 G HN 0.395 nan 8.290 nan 0.000 0.520 69 S N 0.527 116.251 115.700 0.041 0.000 2.592 69 S HA 0.611 2.772 4.470 -3.850 0.000 0.271 69 S C 1.082 175.717 174.600 0.059 0.000 1.326 69 S CA 0.164 58.391 58.200 0.046 0.000 1.024 69 S CB 1.403 64.632 63.200 0.049 0.000 0.921 69 S HN 1.162 nan 8.310 nan 0.000 0.527 70 G N 0.632 109.468 108.800 0.061 0.000 2.563 70 G HA2 0.444 2.094 3.960 -3.850 0.000 0.283 70 G HA3 0.444 2.094 3.960 -3.850 0.000 0.283 70 G C -0.772 174.209 174.900 0.136 0.000 1.309 70 G CA -0.493 44.657 45.100 0.084 0.000 1.022 70 G HN 0.576 nan 8.290 nan 0.000 0.501 71 T N 0.833 115.513 114.554 0.210 0.000 2.753 71 T HA 0.558 2.598 4.350 -3.850 0.000 0.297 71 T C 0.554 175.389 174.700 0.224 0.000 0.981 71 T CA -0.035 62.211 62.100 0.244 0.000 0.956 71 T CB 1.012 70.089 68.868 0.350 0.000 0.936 71 T HN 0.799 nan 8.240 nan 0.000 0.463 72 A N 4.013 126.937 122.820 0.173 0.000 2.462 72 A HA 0.670 2.680 4.320 -3.850 0.000 0.243 72 A C -0.109 177.591 177.584 0.194 0.000 1.076 72 A CA -0.216 51.914 52.037 0.155 0.000 0.773 72 A CB -0.281 18.783 19.000 0.106 0.000 1.010 72 A HN 0.834 nan 8.150 nan 0.000 0.493 73 L N -1.046 120.291 121.223 0.190 0.000 2.801 73 L HA 1.033 3.063 4.340 -3.850 0.000 0.264 73 L C -0.116 176.869 176.870 0.192 0.000 1.086 73 L CA -0.091 54.885 54.840 0.226 0.000 0.920 73 L CB 1.149 43.368 42.059 0.267 0.000 1.529 73 L HN 1.307 nan 8.230 nan 0.000 0.399 74 G N -1.436 107.504 108.800 0.233 0.000 2.655 74 G HA2 0.584 2.235 3.960 -3.850 0.000 0.296 74 G HA3 0.584 2.235 3.960 -3.850 0.000 0.296 74 G C -2.475 172.598 174.900 0.289 0.000 1.485 74 G CA -0.087 45.115 45.100 0.170 0.000 0.869 74 G HN 1.487 nan 8.290 nan 0.000 0.540 75 W N -0.091 121.241 121.300 0.053 0.000 3.074 75 W HA 0.829 3.164 4.660 -3.874 0.000 0.332 75 W C -1.033 175.560 176.519 0.122 0.000 1.253 75 W CA -1.241 56.105 57.345 0.001 0.000 1.180 75 W CB 1.095 30.443 29.460 -0.187 0.000 1.445 75 W HN 0.607 nan 8.180 nan 0.000 0.573 76 T N 1.675 116.384 114.554 0.259 0.000 2.893 76 T HA 0.651 2.692 4.350 -3.850 0.000 0.291 76 T C -1.486 173.278 174.700 0.106 0.000 1.028 76 T CA -0.674 61.501 62.100 0.125 0.000 0.995 76 T CB 1.885 70.759 68.868 0.011 0.000 1.051 76 T HN 0.450 nan 8.240 nan 0.000 0.470 77 V N 1.903 121.769 119.914 -0.079 0.000 2.525 77 V HA 0.709 2.519 4.120 -3.850 0.000 0.299 77 V C -0.160 175.474 176.094 -0.766 0.000 1.034 77 V CA -1.011 61.017 62.300 -0.453 0.000 0.863 77 V CB 1.542 32.886 31.823 -0.799 0.000 0.999 77 V HN 1.117 nan 8.190 nan 0.000 0.423 78 A N 4.057 126.562 122.820 -0.524 0.000 2.289 78 A HA 0.553 2.563 4.320 -3.850 0.000 0.298 78 A C -0.399 176.929 177.584 -0.426 0.000 1.208 78 A CA -0.408 51.381 52.037 -0.412 0.000 0.845 78 A CB 0.164 19.076 19.000 -0.147 0.000 1.125 78 A HN 0.948 nan 8.150 nan 0.000 0.517 79 W N 2.691 123.897 121.300 -0.157 0.000 1.992 79 W HA 0.307 4.799 4.660 -0.279 0.000 0.449 79 W C 0.800 177.328 176.519 0.014 0.000 0.617 79 W CA -0.066 57.091 57.345 -0.314 0.000 2.341 79 W CB 0.003 29.232 29.460 -0.385 0.000 1.156 79 W HN 0.640 nan 8.180 nan 0.000 0.538 80 K N 2.379 122.979 120.400 0.332 0.000 2.378 80 K HA 0.353 2.363 4.320 -3.850 0.000 0.252 80 K C -0.250 176.552 176.600 0.338 0.000 0.931 80 K CA -0.583 55.889 56.287 0.307 0.000 0.794 80 K CB 1.066 33.652 32.500 0.143 0.000 1.181 80 K HN 0.133 nan 8.250 nan 0.000 0.425 81 N N 1.143 119.956 118.700 0.189 0.000 3.479 81 N HA 0.160 2.590 4.740 -3.850 0.000 0.336 81 N C -0.358 175.081 175.510 -0.119 0.000 1.623 81 N CA -0.743 52.297 53.050 -0.017 0.000 0.759 81 N CB 0.104 38.480 38.487 -0.184 0.000 2.016 81 N HN 0.621 nan 8.380 nan 0.000 0.637 82 N N -1.936 116.539 118.700 -0.375 0.000 2.512 82 N HA 0.046 2.476 4.740 -3.850 0.000 0.183 82 N C -0.035 175.150 175.510 -0.541 0.000 1.073 82 N CA 0.771 53.475 53.050 -0.577 0.000 0.911 82 N CB -0.070 37.905 38.487 -0.855 0.000 0.964 82 N HN 0.413 nan 8.380 nan 0.000 0.447 83 Y N -0.114 120.180 120.300 -0.011 0.000 2.444 83 Y HA 0.336 2.570 4.550 -3.859 0.000 0.252 83 Y C 0.465 176.376 175.900 0.018 0.000 1.091 83 Y CA -0.499 57.600 58.100 -0.001 0.000 1.276 83 Y CB 0.506 38.956 38.460 -0.016 0.000 1.170 83 Y HN -0.087 nan 8.280 nan 0.000 0.517 84 R N -0.128 120.468 120.500 0.159 0.000 2.712 84 R HA 0.514 2.544 4.340 -3.850 0.000 0.272 84 R C -2.038 174.335 176.300 0.122 0.000 1.032 84 R CA -0.957 55.222 56.100 0.132 0.000 0.874 84 R CB 1.329 31.731 30.300 0.170 0.000 1.256 84 R HN -0.062 nan 8.270 nan 0.000 0.468 85 N N -0.367 118.346 118.700 0.022 0.000 2.648 85 N HA 0.309 2.739 4.740 -3.850 0.000 0.272 85 N C -1.135 174.197 175.510 -0.297 0.000 1.118 85 N CA -0.038 52.960 53.050 -0.087 0.000 0.973 85 N CB 2.275 40.661 38.487 -0.169 0.000 1.565 85 N HN 0.759 nan 8.380 nan 0.000 0.542 86 A N 2.204 124.944 122.820 -0.134 0.000 2.307 86 A HA 0.180 2.190 4.320 -3.850 0.000 0.218 86 A C -0.012 177.535 177.584 -0.062 0.000 1.228 86 A CA 0.098 52.060 52.037 -0.124 0.000 0.857 86 A CB -0.554 18.407 19.000 -0.064 0.000 0.897 86 A HN 0.778 nan 8.150 nan 0.000 0.495 87 H N -0.052 119.066 119.070 0.079 0.000 2.604 87 H HA -0.129 2.122 4.556 -3.842 0.000 0.321 87 H C -0.333 175.026 175.328 0.050 0.000 1.132 87 H CA 0.922 57.001 56.048 0.053 0.000 1.129 87 H CB -2.147 27.633 29.762 0.029 0.000 1.526 87 H HN 0.440 nan 8.280 nan 0.000 0.415 88 S N -1.205 114.596 115.700 0.169 0.000 2.615 88 S HA 0.896 3.056 4.470 -3.850 0.000 0.269 88 S C -0.630 174.085 174.600 0.191 0.000 1.161 88 S CA -0.298 58.001 58.200 0.165 0.000 0.817 88 S CB 2.955 66.247 63.200 0.155 0.000 1.131 88 S HN 0.752 nan 8.310 nan 0.000 0.467 89 A N 0.962 123.857 122.820 0.125 0.000 2.547 89 A HA 0.782 2.792 4.320 -3.850 0.000 0.297 89 A C -0.969 176.574 177.584 -0.070 0.000 1.056 89 A CA -0.628 51.371 52.037 -0.063 0.000 0.688 89 A CB 1.512 20.445 19.000 -0.112 0.000 1.282 89 A HN 0.539 nan 8.150 nan 0.000 0.400 90 T N 2.130 116.550 114.554 -0.223 0.000 2.823 90 T HA 0.687 2.727 4.350 -3.850 0.000 0.279 90 T C 0.059 174.469 174.700 -0.483 0.000 0.998 90 T CA -0.017 61.834 62.100 -0.415 0.000 0.994 90 T CB 1.317 69.735 68.868 -0.750 0.000 0.960 90 T HN 1.061 nan 8.240 nan 0.000 0.448 91 T N 0.548 114.847 114.554 -0.425 0.000 2.807 91 T HA 0.575 2.615 4.350 -3.850 0.000 0.279 91 T C -0.885 173.586 174.700 -0.380 0.000 0.993 91 T CA -0.874 61.050 62.100 -0.292 0.000 0.970 91 T CB 0.923 69.708 68.868 -0.139 0.000 0.950 91 T HN 0.558 nan 8.240 nan 0.000 0.441 92 W N 2.057 123.036 121.300 -0.535 0.000 2.478 92 W HA 0.562 2.873 4.660 -3.915 0.000 0.318 92 W C 0.127 176.368 176.519 -0.463 0.000 1.062 92 W CA -0.910 56.099 57.345 -0.561 0.000 1.210 92 W CB 2.114 30.818 29.460 -1.260 0.000 1.325 92 W HN 0.685 nan 8.180 nan 0.000 0.496 93 S N 1.910 117.600 115.700 -0.017 0.000 2.473 93 S HA 0.878 3.038 4.470 -3.850 0.000 0.307 93 S C -0.057 174.587 174.600 0.073 0.000 1.094 93 S CA -0.026 58.184 58.200 0.016 0.000 1.070 93 S CB 1.329 64.536 63.200 0.012 0.000 1.019 93 S HN 0.753 nan 8.310 nan 0.000 0.480 94 G N 2.800 111.662 108.800 0.104 0.000 2.435 94 G HA2 0.523 2.173 3.960 -3.850 0.000 0.296 94 G HA3 0.523 2.173 3.960 -3.850 0.000 0.296 94 G C -2.227 172.764 174.900 0.151 0.000 1.240 94 G CA -0.738 44.446 45.100 0.139 0.000 0.872 94 G HN 0.829 nan 8.290 nan 0.000 0.480 95 Q N -1.206 118.692 119.800 0.163 0.000 2.379 95 Q HA 0.593 2.623 4.340 -3.850 0.000 0.278 95 Q C -1.851 174.261 176.000 0.185 0.000 1.068 95 Q CA -1.055 54.849 55.803 0.168 0.000 0.816 95 Q CB 2.753 31.569 28.738 0.129 0.000 1.387 95 Q HN 0.709 nan 8.270 nan 0.000 0.413 96 Y N 1.467 121.808 120.300 0.068 0.000 2.316 96 Y HA 0.508 2.746 4.550 -3.852 0.000 0.331 96 Y C -1.284 174.672 175.900 0.093 0.000 1.083 96 Y CA -0.465 57.664 58.100 0.048 0.000 1.206 96 Y CB 1.231 39.702 38.460 0.018 0.000 1.195 96 Y HN 0.496 nan 8.280 nan 0.000 0.497 97 V N 7.498 127.076 119.914 -0.561 0.000 2.378 97 V HA 0.522 2.332 4.120 -3.850 0.000 0.288 97 V C 0.600 176.252 176.094 -0.737 0.000 1.016 97 V CA -0.332 61.692 62.300 -0.459 0.000 0.840 97 V CB 0.841 32.570 31.823 -0.157 0.000 0.994 97 V HN 1.072 nan 8.190 nan 0.000 0.431 98 G N 2.649 111.100 108.800 -0.582 0.000 2.508 98 G HA2 0.747 2.397 3.960 -3.850 0.000 0.278 98 G HA3 0.747 2.397 3.960 -3.850 0.000 0.278 98 G C 0.275 175.131 174.900 -0.074 0.000 1.389 98 G CA 0.118 45.049 45.100 -0.281 0.000 1.050 98 G HN 1.598 nan 8.290 nan 0.000 0.522 99 G N -2.847 105.969 108.800 0.027 0.000 2.525 99 G HA2 0.380 2.030 3.960 -3.850 0.000 0.685 99 G HA3 0.380 2.030 3.960 -3.850 0.000 0.685 99 G C 0.957 175.876 174.900 0.032 0.000 1.290 99 G CA 0.463 45.578 45.100 0.025 0.000 0.915 99 G HN 1.703 nan 8.290 nan 0.000 0.548 100 A N -0.675 122.159 122.820 0.023 0.000 1.986 100 A HA 0.127 2.138 4.320 -3.850 0.000 0.220 100 A C 1.358 178.952 177.584 0.017 0.000 1.171 100 A CA 2.348 54.395 52.037 0.018 0.000 0.640 100 A CB -0.229 18.778 19.000 0.012 0.000 0.811 100 A HN 0.687 nan 8.150 nan 0.000 0.451 101 E N 0.045 120.257 120.200 0.020 0.000 3.312 101 E HA 0.463 2.503 4.350 -3.850 0.000 0.215 101 E C -0.339 176.289 176.600 0.046 0.000 1.160 101 E CA -0.396 56.022 56.400 0.030 0.000 1.267 101 E CB 0.572 30.288 29.700 0.026 0.000 1.361 101 E HN 0.523 nan 8.360 nan 0.000 0.433 102 A N 2.127 124.985 122.820 0.064 0.000 2.483 102 A HA 0.304 2.314 4.320 -3.850 0.000 0.238 102 A C 0.258 177.995 177.584 0.254 0.000 1.070 102 A CA 0.117 52.214 52.037 0.100 0.000 0.770 102 A CB 0.459 19.584 19.000 0.209 0.000 1.008 102 A HN 0.296 nan 8.150 nan 0.000 0.497 103 R N 0.696 121.334 120.500 0.230 0.000 2.774 103 R HA 0.565 2.595 4.340 -3.850 0.000 0.272 103 R C -1.505 174.933 176.300 0.230 0.000 1.000 103 R CA -0.603 55.702 56.100 0.341 0.000 0.906 103 R CB 1.694 32.103 30.300 0.183 0.000 1.227 103 R HN 0.675 nan 8.270 nan 0.000 0.468 104 I N 2.411 123.104 120.570 0.205 0.000 2.382 104 I HA 0.264 2.124 4.170 -3.850 0.000 0.285 104 I C -0.569 175.734 176.117 0.311 0.000 1.007 104 I CA -0.750 60.626 61.300 0.125 0.000 1.142 104 I CB 1.511 39.422 38.000 -0.148 0.000 1.289 104 I HN 0.191 nan 8.210 nan 0.000 0.453 105 N N 5.155 123.999 118.700 0.240 0.000 2.425 105 N HA 0.411 2.842 4.740 -3.850 0.000 0.268 105 N C -0.295 175.368 175.510 0.255 0.000 0.991 105 N CA -0.240 52.953 53.050 0.238 0.000 0.931 105 N CB 2.060 40.639 38.487 0.154 0.000 1.130 105 N HN 0.614 nan 8.380 nan 0.000 0.493 106 T N -1.000 113.746 114.554 0.320 0.000 2.916 106 T HA 0.469 2.509 4.350 -3.850 0.000 0.292 106 T C -0.563 174.300 174.700 0.272 0.000 1.055 106 T CA -0.906 61.383 62.100 0.316 0.000 1.009 106 T CB 2.125 71.275 68.868 0.470 0.000 1.118 106 T HN 0.215 nan 8.240 nan 0.000 0.497 107 Q N 1.220 121.126 119.800 0.175 0.000 2.306 107 Q HA 0.472 2.502 4.340 -3.850 0.000 0.265 107 Q C -0.962 175.072 176.000 0.056 0.000 1.022 107 Q CA -0.855 54.985 55.803 0.062 0.000 0.853 107 Q CB 2.522 31.248 28.738 -0.020 0.000 1.327 107 Q HN 0.882 nan 8.270 nan 0.000 0.449 108 W N 1.767 122.995 121.300 -0.120 0.000 2.975 108 W HA 0.747 3.180 4.660 -3.712 0.000 0.342 108 W C -2.090 174.259 176.519 -0.282 0.000 1.168 108 W CA -1.072 56.072 57.345 -0.334 0.000 1.141 108 W CB 0.831 29.878 29.460 -0.687 0.000 1.445 108 W HN 0.425 nan 8.180 nan 0.000 0.560 109 L N 3.332 124.613 121.223 0.096 0.000 2.409 109 L HA 0.419 2.449 4.340 -3.850 0.000 0.272 109 L C -0.995 175.937 176.870 0.103 0.000 0.980 109 L CA -0.985 53.903 54.840 0.079 0.000 0.826 109 L CB 1.946 43.983 42.059 -0.038 0.000 1.268 109 L HN 0.309 nan 8.230 nan 0.000 0.407 110 L N 2.928 124.267 121.223 0.193 0.000 2.298 110 L HA 0.623 2.653 4.340 -3.850 0.000 0.284 110 L C -0.439 176.450 176.870 0.032 0.000 1.013 110 L CA 0.352 55.229 54.840 0.063 0.000 0.824 110 L CB 1.638 43.727 42.059 0.049 0.000 1.221 110 L HN 0.494 nan 8.230 nan 0.000 0.418 111 T N 3.276 117.832 114.554 0.004 0.000 2.797 111 T HA 0.558 2.598 4.350 -3.850 0.000 0.279 111 T C -0.146 174.558 174.700 0.007 0.000 0.991 111 T CA -0.420 61.676 62.100 -0.007 0.000 0.979 111 T CB 1.208 70.066 68.868 -0.017 0.000 0.943 111 T HN 0.647 nan 8.240 nan 0.000 0.444 112 S N 1.431 117.126 115.700 -0.009 0.000 2.565 112 S HA 0.649 2.809 4.470 -3.850 0.000 0.290 112 S C 0.772 175.373 174.600 0.001 0.000 1.150 112 S CA -0.875 57.330 58.200 0.008 0.000 1.058 112 S CB 1.327 64.517 63.200 -0.015 0.000 1.032 112 S HN 0.913 nan 8.310 nan 0.000 0.510 113 G N 1.784 110.601 108.800 0.027 0.000 2.365 113 G HA2 0.449 2.099 3.960 -3.850 0.000 0.249 113 G HA3 0.449 2.099 3.960 -3.850 0.000 0.249 113 G C -0.004 174.884 174.900 -0.021 0.000 1.288 113 G CA -0.169 44.931 45.100 -0.001 0.000 0.887 113 G HN 0.712 nan 8.290 nan 0.000 0.524 114 T N -1.026 113.507 114.554 -0.036 0.000 2.883 114 T HA 0.694 2.734 4.350 -3.850 0.000 0.301 114 T C 0.358 175.040 174.700 -0.031 0.000 1.158 114 T CA -0.256 61.818 62.100 -0.044 0.000 1.007 114 T CB 1.547 70.372 68.868 -0.071 0.000 1.186 114 T HN 0.800 nan 8.240 nan 0.000 0.499 115 T N 0.292 114.833 114.554 -0.022 0.000 2.766 115 T HA 0.269 2.309 4.350 -3.850 0.000 0.295 115 T C 1.413 176.118 174.700 0.007 0.000 1.024 115 T CA -0.510 61.586 62.100 -0.006 0.000 1.018 115 T CB 0.568 69.439 68.868 0.004 0.000 1.002 115 T HN 0.767 nan 8.240 nan 0.000 0.532 116 E N 0.911 121.122 120.200 0.019 0.000 2.153 116 E HA -0.134 1.906 4.350 -3.850 0.000 0.194 116 E C 2.282 178.925 176.600 0.071 0.000 0.988 116 E CA 1.260 57.682 56.400 0.036 0.000 0.811 116 E CB -0.994 28.726 29.700 0.032 0.000 0.746 116 E HN 0.807 nan 8.360 nan 0.000 0.466 117 A N 1.827 124.690 122.820 0.071 0.000 2.019 117 A HA -0.130 1.881 4.320 -3.850 0.000 0.219 117 A C 1.580 179.280 177.584 0.193 0.000 1.164 117 A CA 1.218 53.324 52.037 0.116 0.000 0.644 117 A CB -0.236 18.815 19.000 0.085 0.000 0.805 117 A HN 0.099 nan 8.150 nan 0.000 0.449 118 N N -0.648 118.109 118.700 0.096 0.000 2.214 118 N HA 0.281 2.711 4.740 -3.850 0.000 0.214 118 N C 1.200 176.616 175.510 -0.157 0.000 1.132 118 N CA 0.713 53.756 53.050 -0.011 0.000 0.856 118 N CB 0.277 38.720 38.487 -0.072 0.000 1.020 118 N HN 0.402 nan 8.380 nan 0.000 0.509 119 A N 0.930 123.748 122.820 -0.003 0.000 2.067 119 A HA -0.098 1.912 4.320 -3.850 0.000 0.219 119 A C 1.856 179.415 177.584 -0.043 0.000 1.158 119 A CA 0.575 52.591 52.037 -0.035 0.000 0.661 119 A CB -0.835 18.181 19.000 0.027 0.000 0.801 119 A HN 0.604 nan 8.150 nan 0.000 0.452 120 W N 1.424 122.722 121.300 -0.004 0.000 2.364 120 W HA -0.147 2.210 4.660 -3.838 0.000 0.281 120 W C 0.944 177.460 176.519 -0.006 0.000 1.219 120 W CA 1.328 58.669 57.345 -0.006 0.000 1.220 120 W CB -0.556 28.900 29.460 -0.007 0.000 1.127 120 W HN 0.507 nan 8.180 nan 0.000 0.556 121 K N 1.552 121.291 120.400 -1.102 0.000 2.498 121 K HA 0.204 2.214 4.320 -3.850 0.000 0.207 121 K C 1.368 177.679 176.600 -0.481 0.000 1.033 121 K CA 0.680 56.347 56.287 -1.033 0.000 1.138 121 K CB -0.159 31.392 32.500 -1.581 0.000 0.860 121 K HN 0.004 nan 8.250 nan 0.000 0.490 122 S N -0.120 115.404 115.700 -0.294 0.000 2.496 122 S HA -0.005 2.155 4.470 -3.850 0.000 0.224 122 S C 0.406 174.942 174.600 -0.107 0.000 0.996 122 S CA 0.043 58.142 58.200 -0.169 0.000 0.927 122 S CB -0.137 62.997 63.200 -0.110 0.000 0.774 122 S HN 0.217 nan 8.310 nan 0.000 0.524 123 T N 2.560 117.057 114.554 -0.095 0.000 2.847 123 T HA 0.562 2.602 4.350 -3.850 0.000 0.291 123 T C -0.583 174.092 174.700 -0.041 0.000 0.998 123 T CA -0.614 61.457 62.100 -0.049 0.000 0.967 123 T CB 1.443 70.288 68.868 -0.039 0.000 0.954 123 T HN 0.185 nan 8.240 nan 0.000 0.441 124 L N 2.839 124.065 121.223 0.005 0.000 2.399 124 L HA 0.780 2.810 4.340 -3.850 0.000 0.266 124 L C -0.006 176.830 176.870 -0.056 0.000 1.114 124 L CA -0.869 53.985 54.840 0.023 0.000 0.804 124 L CB 1.334 43.492 42.059 0.165 0.000 1.146 124 L HN 0.341 nan 8.230 nan 0.000 0.451 125 V N 1.254 120.990 119.914 -0.297 0.000 2.876 125 V HA 0.993 2.803 4.120 -3.850 0.000 0.312 125 V C -0.190 175.237 176.094 -1.111 0.000 1.085 125 V CA 0.219 62.154 62.300 -0.609 0.000 0.945 125 V CB 1.882 33.499 31.823 -0.343 0.000 1.017 125 V HN 0.887 nan 8.190 nan 0.000 0.428 126 G N 3.648 111.432 108.800 -1.693 0.000 2.570 126 G HA2 0.648 2.298 3.960 -3.850 0.000 0.310 126 G HA3 0.648 2.298 3.960 -3.850 0.000 0.310 126 G C -1.557 172.670 174.900 -1.122 0.000 1.266 126 G CA -0.045 44.139 45.100 -1.525 0.000 0.825 126 G HN 1.587 nan 8.290 nan 0.000 0.483 127 H N -1.621 117.144 119.070 -0.508 0.000 2.980 127 H HA 0.833 3.084 4.556 -3.841 0.000 0.367 127 H C -1.972 173.554 175.328 0.330 0.000 1.206 127 H CA -0.900 55.123 56.048 -0.041 0.000 1.126 127 H CB 2.944 32.688 29.762 -0.031 0.000 1.838 127 H HN 0.500 nan 8.280 nan 0.000 0.552 128 D N 0.417 121.092 120.400 0.458 0.000 2.927 128 D HA 0.331 2.661 4.640 -3.850 0.000 0.219 128 D C -1.127 175.289 176.300 0.193 0.000 1.248 128 D CA -0.370 53.799 54.000 0.282 0.000 0.861 128 D CB 2.726 43.692 40.800 0.277 0.000 1.677 128 D HN 0.686 nan 8.370 nan 0.000 0.511 129 T N 2.539 117.120 114.554 0.044 0.000 2.797 129 T HA 0.579 2.619 4.350 -3.850 0.000 0.279 129 T C -0.504 174.189 174.700 -0.012 0.000 0.991 129 T CA -0.360 61.806 62.100 0.111 0.000 0.979 129 T CB 0.347 69.311 68.868 0.159 0.000 0.943 129 T HN 0.100 nan 8.240 nan 0.000 0.444 130 F N 1.797 121.947 119.950 0.334 0.000 2.492 130 F HA 0.668 2.872 4.527 -3.873 0.000 0.327 130 F C 1.055 177.178 175.800 0.538 0.000 1.079 130 F CA -0.806 57.439 58.000 0.409 0.000 0.967 130 F CB 1.952 41.197 39.000 0.408 0.000 1.169 130 F HN 0.533 nan 8.300 nan 0.000 0.472 131 T N -2.190 112.774 114.554 0.683 0.000 2.916 131 T HA 0.419 2.459 4.350 -3.850 0.000 0.292 131 T C 0.217 175.022 174.700 0.174 0.000 1.064 131 T CA -1.048 61.329 62.100 0.460 0.000 1.011 131 T CB 2.138 71.149 68.868 0.240 0.000 1.152 131 T HN 0.585 nan 8.240 nan 0.000 0.510 132 K N 0.020 120.301 120.400 -0.199 0.000 2.400 132 K HA 0.245 2.255 4.320 -3.850 0.000 0.194 132 K C 0.012 176.555 176.600 -0.096 0.000 1.033 132 K CA 0.178 56.201 56.287 -0.440 0.000 1.021 132 K CB 0.278 32.451 32.500 -0.545 0.000 0.808 132 K HN 0.387 nan 8.250 nan 0.000 0.505 133 V N 2.528 122.420 119.914 -0.037 0.000 2.370 133 V HA 0.142 1.953 4.120 -3.850 0.000 0.279 133 V C 0.286 176.214 176.094 -0.276 0.000 1.029 133 V CA -0.968 61.264 62.300 -0.114 0.000 0.870 133 V CB 1.277 33.049 31.823 -0.086 0.000 0.984 133 V HN 0.115 nan 8.190 nan 0.000 0.451 134 K N 0.000 120.018 120.400 -0.636 0.000 2.780 134 K HA 0.000 2.010 4.320 -3.850 0.000 0.191 134 K CA 0.000 55.567 56.287 -1.199 0.000 0.838 134 K CB 0.000 31.838 32.500 -1.103 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543