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 2hyf_1_B DATA FIRST_RESID 3 DATA SEQUENCE TPSXEDYIEQ IYXLIEEKGY ARVSDIAEAL AVHPSSVTKX VQKLDKDEYL DATA SEQUENCE IXXXXXGLVL TSKGKKIGKR LVYRHELLEQ FLRIIGVDEE KIYNDVEGIE DATA SEQUENCE HHLSWNSIDR IGDLVQYFEE DDARKKDLKS IQ 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.753 174.700 0.088 0.000 1.109 3 T CA 0.000 62.133 62.100 0.055 0.000 1.349 3 T CB 0.000 68.903 68.868 0.058 0.000 0.612 4 P HA 0.390 nan 4.420 nan 0.000 0.266 4 P C 0.087 177.523 177.300 0.228 0.000 1.195 4 P CA -0.297 62.873 63.100 0.117 0.000 0.768 4 P CB 0.438 32.090 31.700 -0.081 0.000 0.838 8 D N 0.822 121.334 120.400 0.186 0.000 2.170 8 D HA -0.198 4.443 4.640 0.001 0.000 0.193 8 D C 1.589 177.923 176.300 0.057 0.000 1.004 8 D CA 1.605 55.689 54.000 0.140 0.000 0.860 8 D CB -0.137 40.735 40.800 0.120 0.000 0.931 8 D HN 0.199 nan 8.370 nan 0.000 0.448 9 Y N 0.829 121.151 120.300 0.038 0.000 2.153 9 Y HA -0.118 4.433 4.550 0.000 0.000 0.289 9 Y C 2.569 178.496 175.900 0.044 0.000 1.127 9 Y CA 0.445 58.562 58.100 0.029 0.000 1.131 9 Y CB -0.253 38.205 38.460 -0.003 0.000 0.995 9 Y HN -0.083 nan 8.280 nan 0.000 0.505 10 I N 0.373 121.059 120.570 0.195 0.000 2.113 10 I HA -0.370 3.800 4.170 0.001 0.000 0.242 10 I C 2.364 178.587 176.117 0.177 0.000 1.064 10 I CA 1.913 63.306 61.300 0.154 0.000 1.320 10 I CB -1.277 36.788 38.000 0.107 0.000 1.028 10 I HN 0.379 nan 8.210 nan 0.000 0.406 11 E N 0.343 120.627 120.200 0.141 0.000 2.085 11 E HA -0.315 4.035 4.350 0.001 0.000 0.194 11 E C 2.193 178.886 176.600 0.155 0.000 0.994 11 E CA 1.669 58.151 56.400 0.135 0.000 0.801 11 E CB 0.026 29.778 29.700 0.086 0.000 0.743 11 E HN 0.339 nan 8.360 nan 0.000 0.453 12 Q N 0.420 120.277 119.800 0.096 0.000 2.119 12 Q HA -0.121 4.219 4.340 0.001 0.000 0.201 12 Q C 1.992 178.053 176.000 0.101 0.000 0.972 12 Q CA 1.274 57.113 55.803 0.061 0.000 0.847 12 Q CB -0.120 28.605 28.738 -0.021 0.000 0.903 12 Q HN 0.334 nan 8.270 nan 0.000 0.433 13 I N -0.253 120.403 120.570 0.144 0.000 2.179 13 I HA -0.226 3.945 4.170 0.001 0.000 0.242 13 I C 1.392 177.599 176.117 0.150 0.000 1.088 13 I CA 0.730 62.119 61.300 0.149 0.000 1.357 13 I CB -1.342 36.763 38.000 0.176 0.000 1.051 13 I HN 0.214 nan 8.210 nan 0.000 0.409 17 I N 0.752 121.247 120.570 -0.125 0.000 2.394 17 I HA -0.161 4.009 4.170 0.001 0.000 0.251 17 I C 2.399 178.398 176.117 -0.197 0.000 1.136 17 I CA 1.024 62.234 61.300 -0.150 0.000 1.425 17 I CB -0.063 37.867 38.000 -0.117 0.000 1.079 17 I HN 0.307 nan 8.210 nan 0.000 0.425 18 E N 1.428 121.485 120.200 -0.238 0.000 2.051 18 E HA -0.242 4.108 4.350 0.001 0.000 0.192 18 E C 1.760 178.278 176.600 -0.136 0.000 0.991 18 E CA 1.657 57.929 56.400 -0.213 0.000 0.799 18 E CB -0.059 29.523 29.700 -0.197 0.000 0.748 18 E HN 0.685 nan 8.360 nan 0.000 0.449 19 E N -0.509 119.614 120.200 -0.129 0.000 2.463 19 E HA 0.052 4.403 4.350 0.001 0.000 0.193 19 E C 1.025 177.523 176.600 -0.170 0.000 1.041 19 E CA 0.168 56.499 56.400 -0.116 0.000 0.879 19 E CB 0.366 30.016 29.700 -0.083 0.000 0.997 19 E HN -0.002 nan 8.360 nan 0.000 0.478 20 K N -1.114 119.136 120.400 -0.249 0.000 2.601 20 K HA 0.184 4.504 4.320 0.001 0.000 0.214 20 K C 0.984 177.367 176.600 -0.361 0.000 1.628 20 K CA 0.327 56.373 56.287 -0.402 0.000 1.036 20 K CB 1.524 33.553 32.500 -0.785 0.000 1.352 20 K HN 0.165 nan 8.250 nan 0.000 0.607 21 G N 1.619 110.279 108.800 -0.234 0.000 2.284 21 G HA2 -0.327 3.634 3.960 0.001 0.000 0.247 21 G HA3 -0.327 3.634 3.960 0.001 0.000 0.247 21 G C -0.094 174.795 174.900 -0.019 0.000 1.012 21 G CA 1.033 46.071 45.100 -0.105 0.000 0.618 21 G HN 0.304 nan 8.290 nan 0.000 0.521 22 Y N -0.936 119.356 120.300 -0.013 0.000 2.598 22 Y HA 0.864 5.414 4.550 0.001 0.000 0.340 22 Y C -0.231 175.672 175.900 0.005 0.000 1.038 22 Y CA -2.351 55.748 58.100 -0.001 0.000 1.100 22 Y CB 1.470 39.932 38.460 0.003 0.000 1.281 22 Y HN 1.032 nan 8.280 nan 0.000 0.488 23 A N 2.989 126.028 122.820 0.366 0.000 2.411 23 A HA 0.746 5.067 4.320 0.001 0.000 0.285 23 A C -0.999 176.728 177.584 0.238 0.000 1.129 23 A CA -0.864 51.329 52.037 0.259 0.000 0.736 23 A CB 0.801 19.887 19.000 0.143 0.000 1.186 23 A HN 0.841 nan 8.150 nan 0.000 0.445 24 R N 1.721 122.363 120.500 0.238 0.000 2.540 24 R HA 0.475 4.816 4.340 0.001 0.000 0.287 24 R C 1.058 177.420 176.300 0.103 0.000 0.980 24 R CA -0.643 55.525 56.100 0.114 0.000 0.966 24 R CB 1.664 31.991 30.300 0.045 0.000 1.106 24 R HN 0.473 nan 8.270 nan 0.000 0.480 25 V N 1.398 121.360 119.914 0.079 0.000 2.317 25 V HA -0.334 3.787 4.120 0.001 0.000 0.251 25 V C 2.159 178.303 176.094 0.083 0.000 1.065 25 V CA 2.530 64.884 62.300 0.089 0.000 1.049 25 V CB -0.578 31.287 31.823 0.070 0.000 0.651 25 V HN 1.000 nan 8.190 nan 0.000 0.450 26 S N -0.077 115.660 115.700 0.063 0.000 2.368 26 S HA -0.261 4.210 4.470 0.001 0.000 0.225 26 S C 1.690 176.328 174.600 0.063 0.000 1.030 26 S CA 1.651 59.883 58.200 0.054 0.000 0.999 26 S CB -0.615 62.607 63.200 0.037 0.000 0.844 26 S HN 0.579 nan 8.310 nan 0.000 0.459 27 D N 1.785 122.237 120.400 0.086 0.000 2.123 27 D HA -0.034 4.606 4.640 0.001 0.000 0.196 27 D C 1.992 178.329 176.300 0.062 0.000 0.992 27 D CA 1.000 55.055 54.000 0.091 0.000 0.833 27 D CB -0.295 40.593 40.800 0.147 0.000 0.954 27 D HN 0.360 nan 8.370 nan 0.000 0.455 28 I N 0.991 121.605 120.570 0.073 0.000 2.202 28 I HA -0.138 4.033 4.170 0.001 0.000 0.242 28 I C 2.469 178.595 176.117 0.014 0.000 1.091 28 I CA 0.671 62.000 61.300 0.049 0.000 1.368 28 I CB -1.416 36.652 38.000 0.113 0.000 1.058 28 I HN -0.113 nan 8.210 nan 0.000 0.410 29 A N 0.531 123.384 122.820 0.055 0.000 1.902 29 A HA -0.198 4.123 4.320 0.001 0.000 0.217 29 A C 2.269 179.871 177.584 0.030 0.000 1.181 29 A CA 1.491 53.561 52.037 0.056 0.000 0.623 29 A CB -0.611 18.438 19.000 0.083 0.000 0.818 29 A HN 0.465 nan 8.150 nan 0.000 0.443 30 E N -0.311 119.906 120.200 0.028 0.000 2.051 30 E HA -0.123 4.227 4.350 0.001 0.000 0.192 30 E C 2.367 178.969 176.600 0.003 0.000 0.991 30 E CA 0.986 57.398 56.400 0.019 0.000 0.799 30 E CB -0.283 29.430 29.700 0.022 0.000 0.748 30 E HN 0.616 nan 8.360 nan 0.000 0.449 31 A N 1.105 123.922 122.820 -0.006 0.000 1.877 31 A HA -0.130 4.191 4.320 0.001 0.000 0.216 31 A C 2.082 179.644 177.584 -0.037 0.000 1.186 31 A CA 1.080 53.104 52.037 -0.022 0.000 0.620 31 A CB -0.510 18.474 19.000 -0.026 0.000 0.822 31 A HN 0.150 nan 8.150 nan 0.000 0.443 32 L N -1.302 119.882 121.223 -0.066 0.000 2.599 32 L HA 0.224 4.564 4.340 0.001 0.000 0.230 32 L C 1.304 178.151 176.870 -0.039 0.000 1.141 32 L CA 0.325 55.111 54.840 -0.090 0.000 0.877 32 L CB -0.457 41.467 42.059 -0.224 0.000 1.009 32 L HN 0.555 nan 8.230 nan 0.000 0.447 33 A N 0.571 123.386 122.820 -0.008 0.000 2.667 33 A HA -0.121 4.200 4.320 0.001 0.000 0.298 33 A C 0.268 177.882 177.584 0.049 0.000 1.483 33 A CA 0.811 52.862 52.037 0.022 0.000 0.738 33 A CB -2.300 16.711 19.000 0.018 0.000 1.067 33 A HN 0.338 nan 8.150 nan 0.000 0.451 34 V N -3.295 116.660 119.914 0.070 0.000 3.155 34 V HA 0.727 4.848 4.120 0.001 0.000 0.313 34 V C 0.326 176.554 176.094 0.223 0.000 1.162 34 V CA -1.093 61.279 62.300 0.120 0.000 1.048 34 V CB 1.339 33.219 31.823 0.096 0.000 1.092 34 V HN 0.522 nan 8.190 nan 0.000 0.447 35 H N 2.187 121.289 119.070 0.054 0.000 2.848 35 H HA 0.238 4.795 4.556 0.001 0.000 0.317 35 H C -1.575 173.790 175.328 0.062 0.000 1.046 35 H CA -1.270 54.806 56.048 0.048 0.000 1.470 35 H CB 1.700 31.487 29.762 0.042 0.000 1.483 35 H HN 0.568 nan 8.280 nan 0.000 0.548 36 P HA -0.220 nan 4.420 nan 0.000 0.218 36 P C 1.566 178.932 177.300 0.110 0.000 1.146 36 P CA 1.362 64.527 63.100 0.109 0.000 0.813 36 P CB 0.221 31.956 31.700 0.059 0.000 0.778 37 S N -0.581 115.190 115.700 0.118 0.000 2.382 37 S HA -0.125 4.346 4.470 0.001 0.000 0.228 37 S C 2.133 176.787 174.600 0.089 0.000 1.027 37 S CA 1.631 59.888 58.200 0.094 0.000 0.991 37 S CB -1.403 61.860 63.200 0.105 0.000 0.823 37 S HN 0.097 nan 8.310 nan 0.000 0.469 38 S N 1.376 117.151 115.700 0.124 0.000 2.368 38 S HA 0.005 4.476 4.470 0.001 0.000 0.224 38 S C 1.965 176.616 174.600 0.085 0.000 1.029 38 S CA 1.134 59.390 58.200 0.093 0.000 0.988 38 S CB -0.650 62.622 63.200 0.121 0.000 0.838 38 S HN 0.422 nan 8.310 nan 0.000 0.462 39 V N 1.990 122.012 119.914 0.180 0.000 2.332 39 V HA -0.216 3.904 4.120 0.001 0.000 0.248 39 V C 2.522 178.649 176.094 0.056 0.000 1.055 39 V CA 2.145 64.586 62.300 0.236 0.000 1.038 39 V CB -1.324 30.658 31.823 0.264 0.000 0.651 39 V HN 0.521 nan 8.190 nan 0.000 0.450 40 T N -0.738 113.847 114.554 0.052 0.000 2.674 40 T HA -0.163 4.187 4.350 0.001 0.000 0.265 40 T C 1.191 175.878 174.700 -0.022 0.000 1.039 40 T CA 1.300 63.411 62.100 0.019 0.000 1.150 40 T CB -0.109 68.776 68.868 0.029 0.000 0.864 40 T HN 0.532 nan 8.240 nan 0.000 0.427 44 Q N 0.734 120.506 119.800 -0.046 0.000 2.049 44 Q HA -0.153 4.188 4.340 0.001 0.000 0.198 44 Q C 2.097 178.083 176.000 -0.023 0.000 0.971 44 Q CA 1.978 57.767 55.803 -0.023 0.000 0.833 44 Q CB -0.006 28.719 28.738 -0.022 0.000 0.896 44 Q HN 0.573 nan 8.270 nan 0.000 0.434 45 K N 0.895 121.262 120.400 -0.055 0.000 2.063 45 K HA -0.149 4.171 4.320 0.001 0.000 0.208 45 K C 1.974 178.558 176.600 -0.026 0.000 1.048 45 K CA 0.987 57.244 56.287 -0.050 0.000 0.928 45 K CB -0.067 32.375 32.500 -0.096 0.000 0.713 45 K HN 0.166 nan 8.250 nan 0.000 0.442 46 L N 0.820 122.004 121.223 -0.065 0.000 2.201 46 L HA -0.173 4.167 4.340 0.001 0.000 0.212 46 L C 2.407 179.345 176.870 0.113 0.000 1.105 46 L CA 1.190 56.014 54.840 -0.028 0.000 0.775 46 L CB -0.392 41.619 42.059 -0.079 0.000 0.913 46 L HN 0.420 nan 8.230 nan 0.000 0.440 47 D N 0.183 120.622 120.400 0.064 0.000 2.213 47 D HA -0.171 4.469 4.640 0.001 0.000 0.205 47 D C 2.080 178.423 176.300 0.071 0.000 0.961 47 D CA 0.781 54.825 54.000 0.073 0.000 0.853 47 D CB 0.363 41.188 40.800 0.043 0.000 0.967 47 D HN 0.185 nan 8.370 nan 0.000 0.496 48 K N 0.431 120.867 120.400 0.059 0.000 2.025 48 K HA -0.116 4.204 4.320 0.001 0.000 0.207 48 K C 0.767 177.412 176.600 0.074 0.000 1.049 48 K CA 1.251 57.568 56.287 0.050 0.000 0.933 48 K CB 0.089 32.608 32.500 0.033 0.000 0.714 48 K HN -0.048 nan 8.250 nan 0.000 0.438 49 D N 1.536 122.015 120.400 0.131 0.000 2.358 49 D HA -0.042 4.599 4.640 0.001 0.000 0.241 49 D C -0.547 175.834 176.300 0.135 0.000 1.094 49 D CA 0.457 54.566 54.000 0.181 0.000 0.907 49 D CB -0.133 40.874 40.800 0.346 0.000 0.893 49 D HN 0.279 nan 8.370 nan 0.000 0.528 50 E N -1.205 119.062 120.200 0.112 0.000 2.297 50 E HA -0.274 4.077 4.350 0.001 0.000 0.228 50 E C -0.116 176.478 176.600 -0.010 0.000 1.213 50 E CA 0.047 56.469 56.400 0.038 0.000 0.712 50 E CB -1.163 28.519 29.700 -0.030 0.000 1.202 50 E HN 0.482 nan 8.360 nan 0.000 0.376 51 Y N -1.309 119.002 120.300 0.019 0.000 2.476 51 Y HA 0.158 4.708 4.550 0.000 0.000 0.283 51 Y C 0.964 176.889 175.900 0.043 0.000 1.109 51 Y CA 0.700 58.818 58.100 0.031 0.000 1.246 51 Y CB 0.409 38.890 38.460 0.035 0.000 1.068 51 Y HN 0.260 nan 8.280 nan 0.000 0.552 52 L N -1.890 119.455 121.223 0.202 0.000 2.656 52 L HA 0.712 5.052 4.340 0.001 0.000 0.252 52 L C -0.800 176.126 176.870 0.092 0.000 1.129 52 L CA -2.101 52.818 54.840 0.133 0.000 0.962 52 L CB 1.402 43.542 42.059 0.136 0.000 1.565 52 L HN -0.051 nan 8.230 nan 0.000 0.389 60 L N 1.045 122.317 121.223 0.081 0.000 2.319 60 L HA 0.554 4.895 4.340 0.001 0.000 0.280 60 L C -0.285 176.639 176.870 0.090 0.000 1.099 60 L CA -0.616 54.275 54.840 0.084 0.000 0.828 60 L CB 1.195 43.313 42.059 0.098 0.000 1.150 60 L HN 0.181 nan 8.230 nan 0.000 0.442 61 V N 5.077 125.039 119.914 0.080 0.000 2.495 61 V HA 0.385 4.506 4.120 0.001 0.000 0.298 61 V C 0.207 176.355 176.094 0.090 0.000 1.031 61 V CA -0.613 61.733 62.300 0.077 0.000 0.871 61 V CB 2.198 34.057 31.823 0.060 0.000 0.988 61 V HN 0.530 nan 8.190 nan 0.000 0.432 62 L N 4.172 125.457 121.223 0.103 0.000 2.371 62 L HA 0.433 4.773 4.340 0.001 0.000 0.272 62 L C 1.041 177.970 176.870 0.098 0.000 1.124 62 L CA -0.043 54.875 54.840 0.129 0.000 0.816 62 L CB 1.632 43.799 42.059 0.180 0.000 1.129 62 L HN 0.888 nan 8.230 nan 0.000 0.448 63 T N -1.786 112.821 114.554 0.088 0.000 2.810 63 T HA 0.129 4.479 4.350 0.001 0.000 0.277 63 T C 1.343 176.069 174.700 0.042 0.000 0.973 63 T CA -0.158 61.971 62.100 0.047 0.000 0.949 63 T CB 1.246 70.125 68.868 0.017 0.000 1.075 63 T HN 0.699 nan 8.240 nan 0.000 0.537 64 S N 0.304 116.013 115.700 0.015 0.000 2.365 64 S HA -0.258 4.213 4.470 0.001 0.000 0.225 64 S C 1.952 176.548 174.600 -0.007 0.000 1.039 64 S CA 1.513 59.718 58.200 0.008 0.000 1.033 64 S CB -0.825 62.367 63.200 -0.013 0.000 0.887 64 S HN 0.836 nan 8.310 nan 0.000 0.447 65 K N 1.597 121.965 120.400 -0.054 0.000 1.978 65 K HA -0.095 4.226 4.320 0.001 0.000 0.214 65 K C 2.421 179.003 176.600 -0.030 0.000 1.049 65 K CA 1.664 57.880 56.287 -0.119 0.000 0.939 65 K CB -1.112 31.216 32.500 -0.285 0.000 0.721 65 K HN 0.460 nan 8.250 nan 0.000 0.441 66 G N 1.051 109.888 108.800 0.062 0.000 2.418 66 G HA2 -0.288 3.673 3.960 0.001 0.000 0.217 66 G HA3 -0.288 3.673 3.960 0.001 0.000 0.217 66 G C 1.486 176.496 174.900 0.185 0.000 1.158 66 G CA 0.983 46.224 45.100 0.236 0.000 0.771 66 G HN 0.343 nan 8.290 nan 0.000 0.545 67 K N 0.359 120.859 120.400 0.167 0.000 2.026 67 K HA -0.108 4.213 4.320 0.001 0.000 0.208 67 K C 2.447 179.110 176.600 0.105 0.000 1.048 67 K CA 1.607 58.032 56.287 0.230 0.000 0.929 67 K CB -0.169 32.444 32.500 0.188 0.000 0.713 67 K HN 0.288 nan 8.250 nan 0.000 0.439 68 K N 0.415 120.837 120.400 0.038 0.000 2.002 68 K HA -0.134 4.187 4.320 0.001 0.000 0.209 68 K C 1.981 178.537 176.600 -0.074 0.000 1.048 68 K CA 1.466 57.736 56.287 -0.028 0.000 0.930 68 K CB -0.008 32.465 32.500 -0.045 0.000 0.714 68 K HN 0.052 nan 8.250 nan 0.000 0.438 69 I N 0.930 121.483 120.570 -0.029 0.000 2.252 69 I HA -0.125 4.046 4.170 0.001 0.000 0.245 69 I C 2.501 178.577 176.117 -0.068 0.000 1.102 69 I CA 1.648 62.941 61.300 -0.011 0.000 1.385 69 I CB -1.930 36.139 38.000 0.115 0.000 1.064 69 I HN 0.381 nan 8.210 nan 0.000 0.414 70 G N 1.066 109.784 108.800 -0.137 0.000 2.459 70 G HA2 -0.320 3.640 3.960 0.001 0.000 0.217 70 G HA3 -0.320 3.640 3.960 0.001 0.000 0.217 70 G C 1.785 176.181 174.900 -0.841 0.000 1.183 70 G CA 1.016 45.881 45.100 -0.392 0.000 0.776 70 G HN 0.392 nan 8.290 nan 0.000 0.552 71 K N 0.319 120.096 120.400 -1.038 0.000 2.152 71 K HA -0.087 4.233 4.320 0.001 0.000 0.206 71 K C 2.485 178.982 176.600 -0.171 0.000 1.048 71 K CA 1.176 57.068 56.287 -0.658 0.000 0.933 71 K CB -0.155 32.227 32.500 -0.197 0.000 0.721 71 K HN 0.286 nan 8.250 nan 0.000 0.447 72 R N 0.395 120.829 120.500 -0.110 0.000 2.093 72 R HA 0.010 4.350 4.340 0.001 0.000 0.224 72 R C 2.285 178.755 176.300 0.282 0.000 1.101 72 R CA 0.685 56.818 56.100 0.054 0.000 0.979 72 R CB -0.047 30.174 30.300 -0.131 0.000 0.877 72 R HN 0.211 nan 8.270 nan 0.000 0.441 73 L N 0.078 121.411 121.223 0.184 0.000 2.056 73 L HA -0.135 4.205 4.340 0.001 0.000 0.207 73 L C 2.332 179.327 176.870 0.209 0.000 1.078 73 L CA 0.834 55.827 54.840 0.256 0.000 0.749 73 L CB -0.266 41.893 42.059 0.167 0.000 0.901 73 L HN 0.049 nan 8.230 nan 0.000 0.433 74 V N -0.915 119.074 119.914 0.125 0.000 2.358 74 V HA -0.319 3.802 4.120 0.001 0.000 0.246 74 V C 2.223 178.460 176.094 0.238 0.000 1.047 74 V CA 1.751 64.160 62.300 0.182 0.000 1.035 74 V CB -0.635 31.297 31.823 0.182 0.000 0.658 74 V HN 0.433 nan 8.190 nan 0.000 0.452 75 Y N 1.903 122.286 120.300 0.138 0.000 2.128 75 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 75 Y C 2.747 178.746 175.900 0.166 0.000 1.154 75 Y CA 2.390 60.576 58.100 0.145 0.000 1.149 75 Y CB -0.368 38.168 38.460 0.126 0.000 0.976 75 Y HN 0.190 nan 8.280 nan 0.000 0.505 76 R N -1.012 119.552 120.500 0.107 0.000 2.105 76 R HA -0.246 4.094 4.340 0.001 0.000 0.239 76 R C 2.202 178.465 176.300 -0.062 0.000 1.135 76 R CA 2.045 58.141 56.100 -0.008 0.000 0.967 76 R CB -0.795 29.601 30.300 0.159 0.000 0.861 76 R HN 0.565 nan 8.270 nan 0.000 0.442 77 H N 0.354 119.395 119.070 -0.047 0.000 2.276 77 H HA -0.009 4.547 4.556 0.000 0.000 0.301 77 H C 1.607 176.901 175.328 -0.057 0.000 1.073 77 H CA 2.272 58.289 56.048 -0.052 0.000 1.311 77 H CB -0.009 29.752 29.762 -0.000 0.000 1.379 77 H HN 0.381 nan 8.280 nan 0.000 0.494 78 E N -0.423 119.748 120.200 -0.049 0.000 2.153 78 E HA -0.149 4.202 4.350 0.001 0.000 0.194 78 E C 2.139 178.641 176.600 -0.164 0.000 0.988 78 E CA 0.952 57.293 56.400 -0.097 0.000 0.811 78 E CB -0.079 29.636 29.700 0.025 0.000 0.746 78 E HN 0.336 nan 8.360 nan 0.000 0.466 79 L N 0.849 121.913 121.223 -0.264 0.000 2.005 79 L HA -0.160 4.180 4.340 0.001 0.000 0.207 79 L C 2.039 178.840 176.870 -0.115 0.000 1.072 79 L CA 1.552 56.233 54.840 -0.264 0.000 0.744 79 L CB -0.329 41.412 42.059 -0.531 0.000 0.895 79 L HN 0.106 nan 8.230 nan 0.000 0.433 80 L N -0.662 120.482 121.223 -0.131 0.000 2.079 80 L HA -0.226 4.114 4.340 0.001 0.000 0.210 80 L C 2.551 179.419 176.870 -0.003 0.000 1.081 80 L CA 1.532 56.361 54.840 -0.018 0.000 0.752 80 L CB -0.693 41.315 42.059 -0.084 0.000 0.896 80 L HN 0.399 nan 8.230 nan 0.000 0.433 81 E N -0.205 119.906 120.200 -0.148 0.000 2.017 81 E HA -0.302 4.049 4.350 0.001 0.000 0.193 81 E C 2.161 178.712 176.600 -0.083 0.000 0.997 81 E CA 1.292 57.602 56.400 -0.150 0.000 0.804 81 E CB -0.148 29.425 29.700 -0.212 0.000 0.757 81 E HN 0.453 nan 8.360 nan 0.000 0.448 82 Q N 0.165 119.934 119.800 -0.052 0.000 2.152 82 Q HA -0.236 4.104 4.340 0.001 0.000 0.206 82 Q C 2.056 178.068 176.000 0.021 0.000 0.985 82 Q CA 1.521 57.316 55.803 -0.014 0.000 0.863 82 Q CB -0.190 28.552 28.738 0.006 0.000 0.904 82 Q HN 0.247 nan 8.270 nan 0.000 0.422 83 F N 0.684 120.580 119.950 -0.090 0.000 2.113 83 F HA -0.153 4.373 4.527 -0.001 0.000 0.297 83 F C 1.631 177.371 175.800 -0.100 0.000 1.103 83 F CA 1.296 59.248 58.000 -0.078 0.000 1.248 83 F CB -0.410 38.546 39.000 -0.072 0.000 0.999 83 F HN 0.051 nan 8.300 nan 0.000 0.475 84 L N 0.193 121.150 121.223 -0.443 0.000 2.046 84 L HA -0.201 4.139 4.340 0.001 0.000 0.208 84 L C 2.720 179.368 176.870 -0.370 0.000 1.077 84 L CA 1.818 56.342 54.840 -0.527 0.000 0.747 84 L CB -0.761 41.128 42.059 -0.282 0.000 0.896 84 L HN 0.165 nan 8.230 nan 0.000 0.432 85 R N 0.694 121.056 120.500 -0.231 0.000 2.073 85 R HA -0.185 4.156 4.340 0.001 0.000 0.234 85 R C 2.253 178.435 176.300 -0.198 0.000 1.134 85 R CA 1.509 57.507 56.100 -0.169 0.000 0.952 85 R CB -0.210 30.029 30.300 -0.102 0.000 0.850 85 R HN 0.129 nan 8.270 nan 0.000 0.433 86 I N 2.200 122.644 120.570 -0.211 0.000 2.151 86 I HA -0.271 3.900 4.170 0.001 0.000 0.243 86 I C 2.260 178.151 176.117 -0.376 0.000 1.080 86 I CA 1.641 62.795 61.300 -0.244 0.000 1.339 86 I CB -0.985 36.905 38.000 -0.183 0.000 1.039 86 I HN 0.460 nan 8.210 nan 0.000 0.409 87 I N -0.908 119.388 120.570 -0.457 0.000 3.680 87 I HA 0.332 4.502 4.170 0.001 0.000 0.306 87 I C 0.954 176.897 176.117 -0.290 0.000 1.260 87 I CA 0.341 61.386 61.300 -0.425 0.000 1.201 87 I CB -0.846 36.866 38.000 -0.480 0.000 1.009 87 I HN 0.287 nan 8.210 nan 0.000 0.467 88 G N 1.870 110.524 108.800 -0.244 0.000 2.422 88 G HA2 -0.164 3.797 3.960 0.001 0.000 0.290 88 G HA3 -0.164 3.797 3.960 0.001 0.000 0.290 88 G C -0.343 174.465 174.900 -0.154 0.000 1.059 88 G CA 0.115 45.114 45.100 -0.169 0.000 1.242 88 G HN 0.323 nan 8.290 nan 0.000 0.520 89 V N 1.495 121.310 119.914 -0.164 0.000 2.483 89 V HA 0.409 4.529 4.120 0.001 0.000 0.295 89 V C 0.716 176.751 176.094 -0.098 0.000 1.035 89 V CA -0.895 61.322 62.300 -0.138 0.000 0.896 89 V CB 1.862 33.584 31.823 -0.170 0.000 0.986 89 V HN 0.622 nan 8.190 nan 0.000 0.447 90 D N 2.868 123.223 120.400 -0.075 0.000 2.662 90 D HA -0.126 4.514 4.640 0.001 0.000 0.233 90 D C 1.257 177.528 176.300 -0.048 0.000 1.129 90 D CA 0.576 54.543 54.000 -0.054 0.000 0.851 90 D CB 0.938 41.712 40.800 -0.043 0.000 1.152 90 D HN 0.795 nan 8.370 nan 0.000 0.507 91 E N 3.598 123.773 120.200 -0.042 0.000 2.136 91 E HA -0.291 4.059 4.350 0.001 0.000 0.202 91 E C 1.290 177.880 176.600 -0.016 0.000 1.019 91 E CA 2.162 58.544 56.400 -0.031 0.000 0.819 91 E CB 0.038 29.721 29.700 -0.028 0.000 0.739 91 E HN 0.699 nan 8.360 nan 0.000 0.458 92 E N -0.109 120.081 120.200 -0.016 0.000 2.204 92 E HA -0.154 4.197 4.350 0.001 0.000 0.194 92 E C 1.921 178.528 176.600 0.012 0.000 0.989 92 E CA 1.095 57.493 56.400 -0.004 0.000 0.824 92 E CB -0.083 29.611 29.700 -0.010 0.000 0.756 92 E HN 0.334 nan 8.360 nan 0.000 0.477 93 K N 0.438 120.835 120.400 -0.004 0.000 2.323 93 K HA 0.105 4.425 4.320 0.001 0.000 0.197 93 K C 2.174 178.771 176.600 -0.005 0.000 1.043 93 K CA 0.086 56.370 56.287 -0.004 0.000 0.997 93 K CB 0.187 32.670 32.500 -0.029 0.000 0.807 93 K HN 0.084 nan 8.250 nan 0.000 0.497 94 I N 1.066 121.627 120.570 -0.015 0.000 2.074 94 I HA -0.418 3.753 4.170 0.001 0.000 0.238 94 I C 2.504 178.617 176.117 -0.007 0.000 1.037 94 I CA 1.986 63.265 61.300 -0.034 0.000 1.301 94 I CB -0.539 37.437 38.000 -0.040 0.000 1.016 94 I HN 0.126 nan 8.210 nan 0.000 0.400 95 Y N 2.292 122.559 120.300 -0.056 0.000 2.114 95 Y HA -0.325 4.227 4.550 0.003 0.000 0.282 95 Y C 2.526 178.421 175.900 -0.008 0.000 1.165 95 Y CA 2.003 60.091 58.100 -0.019 0.000 1.148 95 Y CB -0.414 38.056 38.460 0.017 0.000 0.972 95 Y HN 0.234 nan 8.280 nan 0.000 0.504 96 N N 0.604 119.356 118.700 0.087 0.000 2.025 96 N HA -0.206 4.534 4.740 0.001 0.000 0.194 96 N C 1.366 176.790 175.510 -0.143 0.000 1.044 96 N CA 1.911 54.950 53.050 -0.018 0.000 0.851 96 N CB -0.720 37.799 38.487 0.054 0.000 1.036 96 N HN 0.457 nan 8.380 nan 0.000 0.422 97 D N 0.706 121.042 120.400 -0.107 0.000 2.123 97 D HA -0.078 4.562 4.640 0.001 0.000 0.196 97 D C 2.169 178.372 176.300 -0.162 0.000 0.992 97 D CA 0.483 54.411 54.000 -0.119 0.000 0.833 97 D CB -0.363 40.382 40.800 -0.092 0.000 0.954 97 D HN 0.015 nan 8.370 nan 0.000 0.455 98 V N 1.094 120.892 119.914 -0.194 0.000 2.295 98 V HA -0.175 3.945 4.120 0.001 0.000 0.246 98 V C 2.350 178.293 176.094 -0.253 0.000 1.049 98 V CA 1.446 63.616 62.300 -0.217 0.000 1.024 98 V CB -0.358 31.296 31.823 -0.283 0.000 0.648 98 V HN 0.152 nan 8.190 nan 0.000 0.447 99 E N 0.487 120.452 120.200 -0.392 0.000 2.160 99 E HA -0.172 4.178 4.350 0.001 0.000 0.195 99 E C 2.253 178.659 176.600 -0.322 0.000 0.991 99 E CA 1.466 57.618 56.400 -0.413 0.000 0.810 99 E CB -0.457 28.881 29.700 -0.603 0.000 0.742 99 E HN 0.642 nan 8.360 nan 0.000 0.466 100 G N 0.927 109.566 108.800 -0.269 0.000 2.494 100 G HA2 -0.090 3.870 3.960 0.001 0.000 0.216 100 G HA3 -0.090 3.870 3.960 0.001 0.000 0.216 100 G C 1.661 176.368 174.900 -0.322 0.000 1.140 100 G CA 0.576 45.520 45.100 -0.259 0.000 0.801 100 G HN 0.385 nan 8.290 nan 0.000 0.536 101 I N -1.368 119.055 120.570 -0.244 0.000 3.939 101 I HA 0.264 4.435 4.170 0.001 0.000 0.313 101 I C 2.243 178.284 176.117 -0.127 0.000 1.274 101 I CA 0.817 61.995 61.300 -0.203 0.000 1.301 101 I CB -0.108 37.816 38.000 -0.127 0.000 1.105 101 I HN 0.250 nan 8.210 nan 0.000 0.427 102 E N 1.710 121.824 120.200 -0.145 0.000 2.114 102 E HA -0.335 4.016 4.350 0.001 0.000 0.199 102 E C 1.710 178.303 176.600 -0.012 0.000 1.008 102 E CA 2.193 58.529 56.400 -0.107 0.000 0.810 102 E CB -1.029 28.609 29.700 -0.103 0.000 0.739 102 E HN 0.689 nan 8.360 nan 0.000 0.456 103 H N -0.378 118.710 119.070 0.031 0.000 2.395 103 H HA -0.013 4.543 4.556 -0.001 0.000 0.299 103 H C 0.882 176.282 175.328 0.120 0.000 1.070 103 H CA 0.960 57.066 56.048 0.097 0.000 1.356 103 H CB 0.076 29.958 29.762 0.200 0.000 1.401 103 H HN 0.290 nan 8.280 nan 0.000 0.524 104 H N 0.064 119.146 119.070 0.021 0.000 2.669 104 H HA 0.256 4.811 4.556 -0.003 0.000 0.297 104 H C -0.521 174.756 175.328 -0.085 0.000 1.071 104 H CA 0.135 56.165 56.048 -0.031 0.000 1.182 104 H CB -0.560 29.191 29.762 -0.018 0.000 1.343 104 H HN 0.170 nan 8.280 nan 0.000 0.582 105 L N 0.829 122.025 121.223 -0.045 0.000 2.381 105 L HA 0.269 4.609 4.340 0.001 0.000 0.274 105 L C 0.220 176.934 176.870 -0.260 0.000 0.988 105 L CA -0.908 53.853 54.840 -0.131 0.000 0.824 105 L CB 1.720 43.686 42.059 -0.155 0.000 1.263 105 L HN 0.190 nan 8.230 nan 0.000 0.410 106 S N 0.805 116.397 115.700 -0.180 0.000 2.572 106 S HA 0.022 4.493 4.470 0.001 0.000 0.267 106 S C 0.575 175.022 174.600 -0.255 0.000 1.361 106 S CA -0.074 58.018 58.200 -0.180 0.000 1.009 106 S CB 0.430 63.604 63.200 -0.044 0.000 0.888 106 S HN 0.615 nan 8.310 nan 0.000 0.553 107 W N 0.836 122.153 121.300 0.028 0.000 2.595 107 W HA 0.069 4.731 4.660 0.004 0.000 0.257 107 W C 2.476 179.010 176.519 0.026 0.000 1.267 107 W CA 0.601 57.968 57.345 0.037 0.000 1.300 107 W CB -0.558 28.924 29.460 0.037 0.000 1.120 107 W HN 0.850 nan 8.180 nan 0.000 0.618 108 N N -0.277 118.516 118.700 0.154 0.000 2.106 108 N HA -0.165 4.575 4.740 0.001 0.000 0.188 108 N C 1.738 177.271 175.510 0.038 0.000 1.029 108 N CA 2.131 55.237 53.050 0.093 0.000 0.848 108 N CB -0.585 37.938 38.487 0.059 0.000 1.007 108 N HN -0.171 nan 8.380 nan 0.000 0.423 109 S N -0.195 115.498 115.700 -0.012 0.000 2.382 109 S HA 0.021 4.492 4.470 0.001 0.000 0.228 109 S C 1.773 176.327 174.600 -0.077 0.000 1.027 109 S CA 0.630 58.794 58.200 -0.061 0.000 0.991 109 S CB -0.239 62.907 63.200 -0.090 0.000 0.823 109 S HN 0.319 nan 8.310 nan 0.000 0.469 110 I N 2.045 122.580 120.570 -0.059 0.000 2.286 110 I HA -0.140 4.031 4.170 0.001 0.000 0.248 110 I C 1.956 178.115 176.117 0.070 0.000 1.115 110 I CA 1.320 62.604 61.300 -0.028 0.000 1.392 110 I CB -1.280 36.723 38.000 0.005 0.000 1.065 110 I HN 0.277 nan 8.210 nan 0.000 0.418 111 D N 0.507 120.983 120.400 0.126 0.000 2.144 111 D HA -0.156 4.485 4.640 0.001 0.000 0.199 111 D C 2.223 178.560 176.300 0.061 0.000 0.984 111 D CA 0.896 54.975 54.000 0.132 0.000 0.834 111 D CB 0.059 40.936 40.800 0.128 0.000 0.955 111 D HN 0.253 nan 8.370 nan 0.000 0.465 112 R N 0.463 120.967 120.500 0.007 0.000 2.119 112 R HA 0.030 4.370 4.340 0.001 0.000 0.222 112 R C 2.243 178.494 176.300 -0.082 0.000 1.088 112 R CA 0.070 56.152 56.100 -0.030 0.000 0.984 112 R CB -0.383 29.889 30.300 -0.046 0.000 0.884 112 R HN 0.256 nan 8.270 nan 0.000 0.447 113 I N 0.246 120.723 120.570 -0.156 0.000 2.361 113 I HA -0.136 4.034 4.170 0.001 0.000 0.251 113 I C 2.282 178.316 176.117 -0.138 0.000 1.133 113 I CA 1.379 62.485 61.300 -0.323 0.000 1.413 113 I CB -1.556 36.180 38.000 -0.439 0.000 1.073 113 I HN 0.163 nan 8.210 nan 0.000 0.424 114 G N 1.036 109.821 108.800 -0.025 0.000 2.453 114 G HA2 -0.231 3.730 3.960 0.001 0.000 0.215 114 G HA3 -0.231 3.730 3.960 0.001 0.000 0.215 114 G C 1.308 176.260 174.900 0.087 0.000 1.201 114 G CA 0.727 45.872 45.100 0.075 0.000 0.784 114 G HN 0.317 nan 8.290 nan 0.000 0.545 115 D N 0.225 120.664 120.400 0.066 0.000 2.149 115 D HA -0.106 4.535 4.640 0.001 0.000 0.198 115 D C 2.396 178.755 176.300 0.098 0.000 0.990 115 D CA 0.734 54.778 54.000 0.074 0.000 0.839 115 D CB -0.232 40.593 40.800 0.042 0.000 0.948 115 D HN 0.230 nan 8.370 nan 0.000 0.460 116 L N 0.770 122.034 121.223 0.068 0.000 2.141 116 L HA -0.096 4.245 4.340 0.001 0.000 0.209 116 L C 2.079 179.147 176.870 0.331 0.000 1.094 116 L CA 1.133 56.059 54.840 0.142 0.000 0.763 116 L CB -0.227 41.870 42.059 0.064 0.000 0.908 116 L HN -0.166 nan 8.230 nan 0.000 0.437 117 V N -0.593 119.465 119.914 0.240 0.000 3.041 117 V HA -0.199 3.922 4.120 0.001 0.000 0.260 117 V C 2.391 178.646 176.094 0.268 0.000 1.105 117 V CA 1.564 64.041 62.300 0.295 0.000 1.125 117 V CB -0.373 31.563 31.823 0.187 0.000 0.730 117 V HN 0.627 nan 8.190 nan 0.000 0.479 118 Q N -1.057 118.870 119.800 0.211 0.000 2.250 118 Q HA -0.159 4.182 4.340 0.001 0.000 0.200 118 Q C 2.174 178.260 176.000 0.144 0.000 0.941 118 Q CA 1.010 56.907 55.803 0.158 0.000 0.872 118 Q CB -0.134 28.677 28.738 0.122 0.000 0.965 118 Q HN 0.675 nan 8.270 nan 0.000 0.480 119 Y N 0.505 120.811 120.300 0.008 0.000 2.053 119 Y HA -0.283 4.269 4.550 0.004 0.000 0.277 119 Y C 1.357 177.148 175.900 -0.182 0.000 1.159 119 Y CA 2.163 60.175 58.100 -0.146 0.000 1.125 119 Y CB -0.486 37.790 38.460 -0.306 0.000 0.969 119 Y HN 0.156 nan 8.280 nan 0.000 0.492 120 F N 0.201 120.227 119.950 0.127 0.000 2.699 120 F HA -0.082 4.445 4.527 -0.001 0.000 0.298 120 F C 2.157 177.949 175.800 -0.015 0.000 1.154 120 F CA 0.867 58.879 58.000 0.020 0.000 1.457 120 F CB -0.148 38.919 39.000 0.111 0.000 1.106 120 F HN 0.116 nan 8.300 nan 0.000 0.585 121 E N 0.602 120.888 120.200 0.143 0.000 2.140 121 E HA -0.109 4.242 4.350 0.001 0.000 0.191 121 E C 1.568 178.180 176.600 0.020 0.000 0.973 121 E CA 0.783 57.237 56.400 0.090 0.000 0.829 121 E CB -0.322 29.438 29.700 0.100 0.000 0.781 121 E HN 0.614 nan 8.360 nan 0.000 0.466 122 E N 1.223 121.405 120.200 -0.030 0.000 2.365 122 E HA 0.058 4.408 4.350 0.001 0.000 0.188 122 E C -0.637 175.909 176.600 -0.091 0.000 1.102 122 E CA 0.138 56.506 56.400 -0.054 0.000 0.927 122 E CB -0.144 29.520 29.700 -0.060 0.000 1.073 122 E HN -0.142 nan 8.360 nan 0.000 0.467 123 D N 0.202 120.550 120.400 -0.087 0.000 2.508 123 D HA -0.007 4.634 4.640 0.001 0.000 0.162 123 D C -0.794 175.476 176.300 -0.049 0.000 1.175 123 D CA -0.381 53.565 54.000 -0.090 0.000 1.295 123 D CB 0.286 40.988 40.800 -0.164 0.000 1.603 123 D HN 0.026 nan 8.370 nan 0.000 0.645 124 D N 1.765 122.159 120.400 -0.009 0.000 2.357 124 D HA -0.085 4.555 4.640 0.001 0.000 0.216 124 D C 1.984 178.298 176.300 0.023 0.000 0.973 124 D CA 1.051 55.063 54.000 0.021 0.000 0.912 124 D CB 0.085 40.894 40.800 0.016 0.000 0.900 124 D HN 0.406 nan 8.370 nan 0.000 0.501 125 A N 0.157 122.974 122.820 -0.005 0.000 2.168 125 A HA -0.045 4.275 4.320 0.001 0.000 0.215 125 A C 2.057 179.650 177.584 0.015 0.000 1.152 125 A CA 0.721 52.757 52.037 -0.001 0.000 0.716 125 A CB -0.134 18.852 19.000 -0.023 0.000 0.794 125 A HN 0.112 nan 8.150 nan 0.000 0.465 126 R N -1.050 119.456 120.500 0.011 0.000 2.175 126 R HA 0.130 4.470 4.340 0.001 0.000 0.202 126 R C 1.937 178.442 176.300 0.342 0.000 1.018 126 R CA 0.612 56.754 56.100 0.069 0.000 1.029 126 R CB -0.053 30.103 30.300 -0.240 0.000 0.959 126 R HN 0.373 nan 8.270 nan 0.000 0.480 127 K N 1.430 122.004 120.400 0.290 0.000 2.026 127 K HA -0.155 4.165 4.320 0.001 0.000 0.208 127 K C 1.861 178.530 176.600 0.115 0.000 1.048 127 K CA 1.656 58.087 56.287 0.239 0.000 0.929 127 K CB 0.078 32.654 32.500 0.127 0.000 0.713 127 K HN 0.130 nan 8.250 nan 0.000 0.439 128 K N 0.171 120.622 120.400 0.085 0.000 2.432 128 K HA -0.052 4.268 4.320 0.001 0.000 0.196 128 K C 1.420 178.057 176.600 0.062 0.000 1.038 128 K CA 1.038 57.355 56.287 0.050 0.000 0.986 128 K CB 0.206 32.725 32.500 0.032 0.000 0.782 128 K HN 0.016 nan 8.250 nan 0.000 0.485 129 D N 1.459 121.920 120.400 0.101 0.000 2.123 129 D HA -0.115 4.525 4.640 0.001 0.000 0.200 129 D C 1.840 178.209 176.300 0.115 0.000 0.976 129 D CA 0.794 54.856 54.000 0.103 0.000 0.831 129 D CB 0.173 41.046 40.800 0.121 0.000 0.974 129 D HN 0.238 nan 8.370 nan 0.000 0.469 130 L N 1.388 122.709 121.223 0.164 0.000 2.072 130 L HA -0.085 4.255 4.340 0.001 0.000 0.205 130 L C 2.234 179.127 176.870 0.038 0.000 1.079 130 L CA 1.678 56.595 54.840 0.127 0.000 0.752 130 L CB -0.573 41.572 42.059 0.144 0.000 0.906 130 L HN -0.192 nan 8.230 nan 0.000 0.436 131 K N -0.432 119.976 120.400 0.013 0.000 2.160 131 K HA -0.142 4.179 4.320 0.001 0.000 0.206 131 K C 1.875 178.474 176.600 -0.001 0.000 1.047 131 K CA 1.940 58.219 56.287 -0.014 0.000 0.930 131 K CB -0.335 32.156 32.500 -0.015 0.000 0.720 131 K HN 0.442 nan 8.250 nan 0.000 0.450 132 S N -0.068 115.642 115.700 0.017 0.000 2.470 132 S HA 0.081 4.551 4.470 0.001 0.000 0.225 132 S C 1.469 176.079 174.600 0.017 0.000 1.006 132 S CA 0.562 58.772 58.200 0.016 0.000 0.934 132 S CB -0.036 63.178 63.200 0.023 0.000 0.778 132 S HN 0.227 nan 8.310 nan 0.000 0.517 133 I N 2.050 122.635 120.570 0.024 0.000 2.703 133 I HA 0.006 4.177 4.170 0.001 0.000 0.259 133 I C 1.602 177.725 176.117 0.010 0.000 1.151 133 I CA 0.511 61.825 61.300 0.023 0.000 1.470 133 I CB -1.261 36.763 38.000 0.040 0.000 1.112 133 I HN 0.487 nan 8.210 nan 0.000 0.437 134 Q N 0.000 119.800 119.800 0.000 0.000 2.315 134 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 134 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 134 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 134 Q HN 0.000 nan 8.270 nan 0.000 0.481