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 1mk5_1_A DATA FIRST_RESID 14 DATA SEQUENCE EAGITGTWYN QLGSTFIVTA GADGALTGTY ESAVGNAESR YVLTGRYDSA DATA SEQUENCE PATDGSGTAL GWTVAWKNNY RNAHSATTWS GQYVGGAEAR INTQWLLTSG DATA SEQUENCE TTEANAWKST LVGHDTFTKV K 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.478 176.600 -0.203 0.000 1.382 14 E CA 0.000 56.231 56.400 -0.282 0.000 0.976 14 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 15 A N 1.548 124.309 122.820 -0.099 0.000 1.968 15 A HA 0.196 4.524 4.320 0.014 0.000 0.217 15 A C 2.189 179.726 177.584 -0.079 0.000 1.169 15 A CA 1.819 53.811 52.037 -0.074 0.000 0.638 15 A CB -1.130 17.851 19.000 -0.031 0.000 0.812 15 A HN 0.419 nan 8.150 nan 0.000 0.446 16 G N 0.678 109.432 108.800 -0.076 0.000 2.631 16 G HA2 -0.328 3.640 3.960 0.014 0.000 0.219 16 G HA3 -0.328 3.640 3.960 0.014 0.000 0.219 16 G C 1.489 176.294 174.900 -0.159 0.000 1.214 16 G CA 1.525 46.599 45.100 -0.043 0.000 0.785 16 G HN 0.484 nan 8.290 nan 0.000 0.596 17 I N 0.595 120.867 120.570 -0.497 0.000 2.353 17 I HA -0.030 4.148 4.170 0.014 0.000 0.248 17 I C 1.062 177.153 176.117 -0.044 0.000 1.119 17 I CA 0.317 61.395 61.300 -0.371 0.000 1.417 17 I CB -0.436 37.139 38.000 -0.708 0.000 1.078 17 I HN -0.007 nan 8.210 nan 0.000 0.421 18 T N 1.846 116.304 114.554 -0.160 0.000 2.867 18 T HA 0.406 4.765 4.350 0.014 0.000 0.297 18 T C 0.302 174.961 174.700 -0.069 0.000 0.989 18 T CA 0.753 62.775 62.100 -0.130 0.000 1.159 18 T CB 0.540 69.324 68.868 -0.140 0.000 0.928 18 T HN 0.657 nan 8.240 nan 0.000 0.538 19 G N 2.670 111.418 108.800 -0.087 0.000 2.350 19 G HA2 0.310 4.278 3.960 0.014 0.000 0.276 19 G HA3 0.310 4.278 3.960 0.014 0.000 0.276 19 G C -1.016 173.776 174.900 -0.180 0.000 1.313 19 G CA -0.890 44.108 45.100 -0.169 0.000 0.903 19 G HN 0.649 nan 8.290 nan 0.000 0.490 20 T N 0.530 114.913 114.554 -0.285 0.000 2.824 20 T HA 0.649 5.007 4.350 0.014 0.000 0.280 20 T C -1.285 173.244 174.700 -0.285 0.000 0.995 20 T CA 0.147 62.141 62.100 -0.176 0.000 1.009 20 T CB 1.034 69.830 68.868 -0.120 0.000 0.955 20 T HN 0.468 nan 8.240 nan 0.000 0.452 21 W N 2.415 123.710 121.300 -0.008 0.000 2.936 21 W HA 0.617 5.282 4.660 0.008 0.000 0.338 21 W C -0.852 175.886 176.519 0.364 0.000 1.121 21 W CA -1.193 56.266 57.345 0.191 0.000 1.209 21 W CB 1.036 30.624 29.460 0.214 0.000 1.420 21 W HN 0.747 nan 8.180 nan 0.000 0.516 22 Y N 1.063 121.640 120.300 0.461 0.000 2.536 22 Y HA 0.742 5.301 4.550 0.016 0.000 0.347 22 Y C -0.276 175.798 175.900 0.289 0.000 1.000 22 Y CA -1.320 56.976 58.100 0.326 0.000 1.051 22 Y CB 1.183 39.735 38.460 0.154 0.000 1.259 22 Y HN 0.502 nan 8.280 nan 0.000 0.468 23 N N 0.704 119.497 118.700 0.156 0.000 2.741 23 N HA 0.127 4.876 4.740 0.014 0.000 0.310 23 N C 0.661 176.203 175.510 0.054 0.000 1.295 23 N CA -0.563 52.344 53.050 -0.237 0.000 0.893 23 N CB 0.418 38.490 38.487 -0.691 0.000 1.247 23 N HN 0.830 nan 8.380 nan 0.000 0.596 24 Q N -0.246 119.541 119.800 -0.022 0.000 2.364 24 Q HA -0.001 4.347 4.340 0.014 0.000 0.207 24 Q C 1.054 177.113 176.000 0.098 0.000 0.970 24 Q CA 1.306 57.155 55.803 0.077 0.000 0.888 24 Q CB -0.619 28.144 28.738 0.042 0.000 0.951 24 Q HN 0.746 nan 8.270 nan 0.000 0.469 25 L N -0.168 121.106 121.223 0.085 0.000 2.554 25 L HA 0.211 4.560 4.340 0.014 0.000 0.226 25 L C 1.248 178.180 176.870 0.103 0.000 1.137 25 L CA 0.545 55.438 54.840 0.088 0.000 0.863 25 L CB -0.135 41.977 42.059 0.088 0.000 0.985 25 L HN 0.474 nan 8.230 nan 0.000 0.451 26 G N -0.705 108.184 108.800 0.147 0.000 2.157 26 G HA2 -0.250 3.719 3.960 0.014 0.000 0.239 26 G HA3 -0.250 3.719 3.960 0.014 0.000 0.239 26 G C 0.264 175.243 174.900 0.132 0.000 0.982 26 G CA 0.172 45.352 45.100 0.132 0.000 0.650 26 G HN 0.302 nan 8.290 nan 0.000 0.527 27 S N 0.404 116.196 115.700 0.154 0.000 2.585 27 S HA 0.586 5.065 4.470 0.014 0.000 0.273 27 S C 0.354 175.016 174.600 0.104 0.000 1.339 27 S CA 0.387 58.661 58.200 0.123 0.000 1.028 27 S CB 1.551 64.870 63.200 0.198 0.000 0.906 27 S HN 0.434 nan 8.310 nan 0.000 0.528 28 T N 2.992 117.527 114.554 -0.031 0.000 2.779 28 T HA 0.504 4.862 4.350 0.014 0.000 0.280 28 T C -1.090 173.509 174.700 -0.169 0.000 0.987 28 T CA -0.303 61.798 62.100 0.002 0.000 0.966 28 T CB 0.339 69.212 68.868 0.008 0.000 0.933 28 T HN 0.456 nan 8.240 nan 0.000 0.442 29 F N 4.696 124.520 119.950 -0.211 0.000 2.477 29 F HA 0.681 5.215 4.527 0.012 0.000 0.335 29 F C -1.482 174.246 175.800 -0.119 0.000 1.130 29 F CA -1.940 55.866 58.000 -0.323 0.000 0.948 29 F CB 0.594 39.306 39.000 -0.480 0.000 1.154 29 F HN 0.438 nan 8.300 nan 0.000 0.439 30 I N 7.452 127.873 120.570 -0.248 0.000 2.389 30 I HA 0.569 4.747 4.170 0.014 0.000 0.288 30 I C -1.134 174.709 176.117 -0.456 0.000 0.999 30 I CA -1.062 60.063 61.300 -0.292 0.000 1.129 30 I CB 1.783 39.700 38.000 -0.137 0.000 1.288 30 I HN 0.456 nan 8.210 nan 0.000 0.444 31 V N 5.221 124.811 119.914 -0.540 0.000 2.971 31 V HA 0.603 4.732 4.120 0.014 0.000 0.309 31 V C -0.749 175.143 176.094 -0.337 0.000 1.130 31 V CA -0.009 61.951 62.300 -0.567 0.000 0.964 31 V CB 2.816 33.990 31.823 -1.082 0.000 1.029 31 V HN 0.764 nan 8.190 nan 0.000 0.427 32 T N 4.988 119.390 114.554 -0.253 0.000 2.824 32 T HA 0.746 5.104 4.350 0.014 0.000 0.282 32 T C -0.408 174.188 174.700 -0.175 0.000 0.993 32 T CA 0.022 62.013 62.100 -0.183 0.000 0.967 32 T CB 1.491 70.290 68.868 -0.116 0.000 0.960 32 T HN 1.130 nan 8.240 nan 0.000 0.441 33 A N 2.569 125.265 122.820 -0.205 0.000 2.249 33 A HA 0.760 5.088 4.320 0.014 0.000 0.314 33 A C 0.694 178.272 177.584 -0.009 0.000 1.290 33 A CA -0.618 51.289 52.037 -0.217 0.000 0.893 33 A CB 0.280 18.905 19.000 -0.625 0.000 1.165 33 A HN 0.945 nan 8.150 nan 0.000 0.530 34 G N 0.377 109.258 108.800 0.134 0.000 2.476 34 G HA2 0.490 4.459 3.960 0.014 0.000 0.286 34 G HA3 0.490 4.459 3.960 0.014 0.000 0.286 34 G C 1.032 176.031 174.900 0.166 0.000 1.177 34 G CA 0.086 45.254 45.100 0.113 0.000 0.870 34 G HN 1.276 nan 8.290 nan 0.000 0.528 35 A N 0.610 123.483 122.820 0.087 0.000 2.024 35 A HA -0.082 4.247 4.320 0.014 0.000 0.220 35 A C 1.833 179.424 177.584 0.012 0.000 1.164 35 A CA 2.074 54.149 52.037 0.062 0.000 0.643 35 A CB -0.240 18.779 19.000 0.031 0.000 0.806 35 A HN 0.652 nan 8.150 nan 0.000 0.451 36 D N -2.175 118.227 120.400 0.003 0.000 2.328 36 D HA 0.267 4.915 4.640 0.014 0.000 0.226 36 D C 1.121 177.358 176.300 -0.105 0.000 1.066 36 D CA 0.858 54.835 54.000 -0.040 0.000 0.861 36 D CB -0.598 40.193 40.800 -0.016 0.000 0.912 36 D HN 0.783 nan 8.370 nan 0.000 0.521 37 G N -0.519 108.168 108.800 -0.189 0.000 2.175 37 G HA2 -0.136 3.832 3.960 0.014 0.000 0.244 37 G HA3 -0.136 3.832 3.960 0.014 0.000 0.244 37 G C 0.459 175.323 174.900 -0.059 0.000 0.982 37 G CA 0.061 44.884 45.100 -0.460 0.000 0.641 37 G HN 0.802 nan 8.290 nan 0.000 0.527 38 A N 0.060 122.944 122.820 0.107 0.000 2.371 38 A HA 0.748 5.077 4.320 0.014 0.000 0.257 38 A C 0.304 178.017 177.584 0.215 0.000 1.089 38 A CA 0.121 52.241 52.037 0.139 0.000 0.794 38 A CB 0.452 19.497 19.000 0.075 0.000 1.029 38 A HN 0.884 nan 8.150 nan 0.000 0.488 39 L N 1.947 123.261 121.223 0.151 0.000 2.341 39 L HA 0.581 4.929 4.340 0.014 0.000 0.278 39 L C -0.333 176.548 176.870 0.017 0.000 1.005 39 L CA -0.299 54.573 54.840 0.054 0.000 0.818 39 L CB 2.254 44.353 42.059 0.066 0.000 1.259 39 L HN 0.744 nan 8.230 nan 0.000 0.418 40 T N 1.313 115.840 114.554 -0.045 0.000 2.912 40 T HA 0.848 5.207 4.350 0.014 0.000 0.299 40 T C -0.043 174.599 174.700 -0.097 0.000 1.052 40 T CA -0.484 61.592 62.100 -0.041 0.000 0.996 40 T CB 2.363 71.217 68.868 -0.023 0.000 1.070 40 T HN 0.940 nan 8.240 nan 0.000 0.465 41 G N 1.200 109.958 108.800 -0.069 0.000 2.399 41 G HA2 0.569 4.537 3.960 0.014 0.000 0.256 41 G HA3 0.569 4.537 3.960 0.014 0.000 0.256 41 G C -1.137 173.753 174.900 -0.016 0.000 1.236 41 G CA -0.027 45.018 45.100 -0.091 0.000 0.914 41 G HN 1.091 nan 8.290 nan 0.000 0.482 42 T N -2.749 111.804 114.554 -0.003 0.000 2.903 42 T HA 0.694 5.053 4.350 0.014 0.000 0.299 42 T C -1.738 173.063 174.700 0.170 0.000 1.093 42 T CA -0.604 61.550 62.100 0.090 0.000 1.002 42 T CB 2.468 71.376 68.868 0.065 0.000 1.127 42 T HN 1.130 nan 8.240 nan 0.000 0.488 43 Y N 0.452 120.836 120.300 0.138 0.000 2.425 43 Y HA 0.632 5.190 4.550 0.013 0.000 0.344 43 Y C -0.499 175.601 175.900 0.334 0.000 0.969 43 Y CA -0.814 57.407 58.100 0.202 0.000 1.052 43 Y CB 2.118 40.650 38.460 0.120 0.000 1.215 43 Y HN 0.983 nan 8.280 nan 0.000 0.451 44 E N 3.373 123.673 120.200 0.166 0.000 2.216 44 E HA 0.391 4.750 4.350 0.014 0.000 0.260 44 E C -1.508 175.283 176.600 0.319 0.000 0.880 44 E CA -0.523 56.076 56.400 0.332 0.000 0.765 44 E CB 1.365 31.164 29.700 0.165 0.000 1.174 44 E HN 0.506 nan 8.360 nan 0.000 0.417 45 S N 2.830 118.838 115.700 0.515 0.000 2.499 45 S HA 0.473 4.952 4.470 0.014 0.000 0.279 45 S C 0.752 175.464 174.600 0.186 0.000 1.219 45 S CA 0.085 58.521 58.200 0.392 0.000 1.062 45 S CB 1.254 64.609 63.200 0.259 0.000 0.978 45 S HN 0.664 nan 8.310 nan 0.000 0.489 46 A N 4.029 126.933 122.820 0.140 0.000 2.167 46 A HA 0.316 4.644 4.320 0.014 0.000 0.214 46 A C 0.794 178.400 177.584 0.035 0.000 1.151 46 A CA 0.941 53.026 52.037 0.080 0.000 0.735 46 A CB -0.444 18.602 19.000 0.076 0.000 0.802 46 A HN 1.153 nan 8.150 nan 0.000 0.467 47 V N -5.851 114.063 119.914 0.001 0.000 3.141 47 V HA 0.893 5.021 4.120 0.014 0.000 0.312 47 V C 0.353 176.357 176.094 -0.149 0.000 1.157 47 V CA -0.391 61.875 62.300 -0.055 0.000 1.041 47 V CB 0.781 32.574 31.823 -0.050 0.000 1.071 47 V HN 1.878 nan 8.190 nan 0.000 0.441 48 G N 1.724 110.430 108.800 -0.158 0.000 2.681 48 G HA2 -0.200 3.768 3.960 0.014 0.000 0.220 48 G HA3 -0.200 3.768 3.960 0.014 0.000 0.220 48 G C -0.323 174.452 174.900 -0.208 0.000 1.353 48 G CA 0.233 45.191 45.100 -0.238 0.000 0.872 48 G HN 1.712 nan 8.290 nan 0.000 0.557 49 N N 1.494 120.033 118.700 -0.269 0.000 3.188 49 N HA 0.602 5.350 4.740 0.014 0.000 0.279 49 N C 0.015 175.440 175.510 -0.142 0.000 1.213 49 N CA 0.914 53.866 53.050 -0.164 0.000 1.138 49 N CB -0.379 38.020 38.487 -0.146 0.000 1.417 49 N HN 1.519 nan 8.380 nan 0.000 0.526 50 A N 1.812 124.601 122.820 -0.052 0.000 2.566 50 A HA 0.624 4.953 4.320 0.014 0.000 0.297 50 A C -1.193 176.533 177.584 0.236 0.000 1.059 50 A CA -0.824 51.287 52.037 0.122 0.000 0.691 50 A CB 1.178 20.095 19.000 -0.138 0.000 1.282 50 A HN 0.524 nan 8.150 nan 0.000 0.401 51 E N 1.273 121.713 120.200 0.401 0.000 2.366 51 E HA 0.700 5.059 4.350 0.014 0.000 0.278 51 E C -0.115 176.601 176.600 0.193 0.000 0.923 51 E CA -0.158 56.379 56.400 0.229 0.000 0.761 51 E CB 1.633 31.401 29.700 0.114 0.000 1.231 51 E HN 1.748 nan 8.360 nan 0.000 0.443 52 S N 0.400 116.157 115.700 0.095 0.000 3.513 52 S HA -0.211 4.267 4.470 0.014 0.000 0.636 52 S C -0.458 174.189 174.600 0.079 0.000 2.452 52 S CA 0.612 58.811 58.200 -0.001 0.000 2.644 52 S CB -0.258 62.840 63.200 -0.169 0.000 0.331 52 S HN 0.688 nan 8.310 nan 0.000 1.787 53 R N 0.240 120.735 120.500 -0.008 0.000 2.410 53 R HA 0.549 4.898 4.340 0.014 0.000 0.288 53 R C -1.107 175.133 176.300 -0.100 0.000 1.051 53 R CA -0.148 55.995 56.100 0.072 0.000 1.021 53 R CB 0.544 30.875 30.300 0.052 0.000 1.032 53 R HN 0.462 nan 8.270 nan 0.000 0.481 54 Y N 0.045 120.450 120.300 0.175 0.000 2.485 54 Y HA 0.252 4.811 4.550 0.014 0.000 0.345 54 Y C 0.225 176.155 175.900 0.050 0.000 0.998 54 Y CA -1.043 57.116 58.100 0.099 0.000 1.059 54 Y CB 1.451 39.920 38.460 0.015 0.000 1.234 54 Y HN 0.194 nan 8.280 nan 0.000 0.461 55 V N 4.627 124.632 119.914 0.152 0.000 2.740 55 V HA 0.129 4.257 4.120 0.014 0.000 0.303 55 V C -0.118 176.025 176.094 0.081 0.000 1.054 55 V CA -0.064 62.290 62.300 0.090 0.000 1.106 55 V CB 0.230 32.087 31.823 0.056 0.000 0.957 55 V HN 0.587 nan 8.190 nan 0.000 0.486 56 L N 3.024 124.295 121.223 0.080 0.000 2.354 56 L HA 1.011 5.360 4.340 0.014 0.000 0.264 56 L C -0.442 176.480 176.870 0.086 0.000 1.008 56 L CA -0.183 54.717 54.840 0.100 0.000 0.819 56 L CB 2.336 44.471 42.059 0.128 0.000 1.339 56 L HN 0.547 nan 8.230 nan 0.000 0.420 57 T N 0.331 114.964 114.554 0.131 0.000 2.900 57 T HA 0.915 5.273 4.350 0.014 0.000 0.303 57 T C -0.488 174.329 174.700 0.194 0.000 1.142 57 T CA 0.155 62.326 62.100 0.119 0.000 1.007 57 T CB 1.504 70.420 68.868 0.080 0.000 1.156 57 T HN 1.353 nan 8.240 nan 0.000 0.490 58 G N 2.486 111.396 108.800 0.182 0.000 2.570 58 G HA2 0.692 4.661 3.960 0.014 0.000 0.310 58 G HA3 0.692 4.661 3.960 0.014 0.000 0.310 58 G C -1.996 173.015 174.900 0.185 0.000 1.266 58 G CA -0.753 44.485 45.100 0.230 0.000 0.825 58 G HN 0.724 nan 8.290 nan 0.000 0.483 59 R N -1.123 119.503 120.500 0.209 0.000 2.740 59 R HA 0.576 4.925 4.340 0.014 0.000 0.273 59 R C -1.717 174.737 176.300 0.258 0.000 0.998 59 R CA -0.653 55.553 56.100 0.178 0.000 0.900 59 R CB 1.718 32.069 30.300 0.085 0.000 1.223 59 R HN 0.901 nan 8.270 nan 0.000 0.466 60 Y N -2.089 118.242 120.300 0.052 0.000 2.588 60 Y HA 0.433 4.990 4.550 0.012 0.000 0.343 60 Y C -0.697 175.224 175.900 0.034 0.000 1.065 60 Y CA -1.595 56.534 58.100 0.049 0.000 1.038 60 Y CB 1.116 39.590 38.460 0.024 0.000 1.297 60 Y HN 0.443 nan 8.280 nan 0.000 0.467 61 D N 1.664 122.054 120.400 -0.015 0.000 2.342 61 D HA 0.090 4.739 4.640 0.014 0.000 0.260 61 D C 0.737 176.937 176.300 -0.167 0.000 1.278 61 D CA 0.641 54.586 54.000 -0.093 0.000 0.910 61 D CB 0.793 41.617 40.800 0.041 0.000 1.079 61 D HN 0.687 nan 8.370 nan 0.000 0.496 62 S N 2.311 117.776 115.700 -0.392 0.000 2.603 62 S HA 0.208 4.686 4.470 0.014 0.000 0.220 62 S C 0.841 175.411 174.600 -0.051 0.000 0.967 62 S CA -0.096 57.931 58.200 -0.289 0.000 0.920 62 S CB 0.335 63.304 63.200 -0.384 0.000 0.773 62 S HN 0.448 nan 8.310 nan 0.000 0.529 63 A N 2.605 125.409 122.820 -0.028 0.000 3.317 63 A HA 0.570 4.898 4.320 0.014 0.000 0.307 63 A C -2.475 175.130 177.584 0.035 0.000 1.003 63 A CA -1.272 50.773 52.037 0.013 0.000 0.882 63 A CB 0.381 19.380 19.000 -0.002 0.000 1.136 63 A HN 0.393 nan 8.150 nan 0.000 0.488 64 P HA 0.431 nan 4.420 nan 0.000 0.275 64 P C 0.314 177.654 177.300 0.065 0.000 1.266 64 P CA -0.055 63.092 63.100 0.078 0.000 0.793 64 P CB 0.832 32.607 31.700 0.125 0.000 1.074 65 A N 0.644 123.501 122.820 0.062 0.000 2.425 65 A HA 0.351 4.679 4.320 0.014 0.000 0.242 65 A C 1.053 178.672 177.584 0.059 0.000 1.077 65 A CA 0.205 52.273 52.037 0.052 0.000 0.781 65 A CB -0.581 18.445 19.000 0.044 0.000 1.020 65 A HN 0.618 nan 8.150 nan 0.000 0.494 66 T N -1.561 113.022 114.554 0.049 0.000 3.214 66 T HA 0.211 4.569 4.350 0.014 0.000 0.264 66 T C -0.094 174.631 174.700 0.041 0.000 1.012 66 T CA 0.360 62.490 62.100 0.049 0.000 0.901 66 T CB -0.245 68.649 68.868 0.043 0.000 1.070 66 T HN 0.681 nan 8.240 nan 0.000 0.561 67 D N 0.406 120.829 120.400 0.038 0.000 2.463 67 D HA 0.331 4.979 4.640 0.014 0.000 0.224 67 D C 1.468 177.786 176.300 0.030 0.000 1.174 67 D CA -0.143 53.876 54.000 0.031 0.000 0.829 67 D CB -0.319 40.497 40.800 0.027 0.000 0.993 67 D HN 0.447 nan 8.370 nan 0.000 0.497 68 G N -0.465 108.355 108.800 0.034 0.000 2.179 68 G HA2 -0.222 3.746 3.960 0.014 0.000 0.220 68 G HA3 -0.222 3.746 3.960 0.014 0.000 0.220 68 G C 0.239 175.158 174.900 0.032 0.000 0.990 68 G CA 0.016 45.134 45.100 0.029 0.000 0.646 68 G HN 0.375 nan 8.290 nan 0.000 0.517 69 S N 0.460 116.185 115.700 0.041 0.000 2.601 69 S HA 0.634 5.112 4.470 0.014 0.000 0.271 69 S C 1.073 175.711 174.600 0.062 0.000 1.305 69 S CA 0.045 58.273 58.200 0.047 0.000 1.022 69 S CB 1.556 64.786 63.200 0.050 0.000 0.940 69 S HN 1.245 nan 8.310 nan 0.000 0.525 70 G N 0.821 109.660 108.800 0.064 0.000 2.667 70 G HA2 0.378 4.347 3.960 0.014 0.000 0.250 70 G HA3 0.378 4.347 3.960 0.014 0.000 0.250 70 G C -0.568 174.415 174.900 0.140 0.000 1.212 70 G CA -0.385 44.769 45.100 0.091 0.000 0.874 70 G HN 0.575 nan 8.290 nan 0.000 0.561 71 T N 0.894 115.578 114.554 0.217 0.000 2.743 71 T HA 0.542 4.900 4.350 0.014 0.000 0.292 71 T C 0.620 175.454 174.700 0.224 0.000 0.972 71 T CA 0.020 62.265 62.100 0.241 0.000 0.967 71 T CB 1.135 70.209 68.868 0.343 0.000 0.926 71 T HN 0.829 nan 8.240 nan 0.000 0.459 72 A N 4.064 126.987 122.820 0.171 0.000 2.462 72 A HA 0.643 4.972 4.320 0.014 0.000 0.243 72 A C -0.184 177.514 177.584 0.191 0.000 1.076 72 A CA -0.193 51.936 52.037 0.153 0.000 0.773 72 A CB -0.365 18.698 19.000 0.105 0.000 1.010 72 A HN 0.815 nan 8.150 nan 0.000 0.493 73 L N -0.672 120.667 121.223 0.194 0.000 2.720 73 L HA 1.017 5.366 4.340 0.014 0.000 0.261 73 L C -0.104 176.894 176.870 0.213 0.000 1.046 73 L CA -0.083 54.902 54.840 0.243 0.000 0.886 73 L CB 1.199 43.436 42.059 0.296 0.000 1.493 73 L HN 1.152 nan 8.230 nan 0.000 0.407 74 G N -1.407 107.548 108.800 0.258 0.000 2.646 74 G HA2 0.689 4.657 3.960 0.014 0.000 0.291 74 G HA3 0.689 4.657 3.960 0.014 0.000 0.291 74 G C -2.496 172.614 174.900 0.349 0.000 1.445 74 G CA -0.160 45.048 45.100 0.180 0.000 0.814 74 G HN 1.408 nan 8.290 nan 0.000 0.495 75 W N -0.657 120.705 121.300 0.104 0.000 3.074 75 W HA 0.791 5.458 4.660 0.011 0.000 0.332 75 W C -1.092 175.517 176.519 0.150 0.000 1.253 75 W CA -1.227 56.167 57.345 0.082 0.000 1.180 75 W CB 1.006 30.476 29.460 0.016 0.000 1.445 75 W HN 0.603 nan 8.180 nan 0.000 0.573 76 T N 1.744 116.470 114.554 0.287 0.000 2.876 76 T HA 0.623 4.981 4.350 0.014 0.000 0.289 76 T C -1.393 173.397 174.700 0.150 0.000 1.014 76 T CA -0.649 61.536 62.100 0.142 0.000 0.986 76 T CB 1.863 70.760 68.868 0.048 0.000 1.021 76 T HN 0.434 nan 8.240 nan 0.000 0.458 77 V N 2.182 122.082 119.914 -0.023 0.000 2.444 77 V HA 0.721 4.849 4.120 0.014 0.000 0.294 77 V C 0.041 175.788 176.094 -0.578 0.000 1.022 77 V CA -0.981 61.101 62.300 -0.364 0.000 0.850 77 V CB 1.464 32.805 31.823 -0.803 0.000 0.992 77 V HN 1.108 nan 8.190 nan 0.000 0.426 78 A N 4.071 126.671 122.820 -0.367 0.000 2.289 78 A HA 0.538 4.866 4.320 0.014 0.000 0.298 78 A C -0.454 176.960 177.584 -0.283 0.000 1.208 78 A CA -0.408 51.470 52.037 -0.266 0.000 0.845 78 A CB 0.181 19.146 19.000 -0.058 0.000 1.125 78 A HN 0.948 nan 8.150 nan 0.000 0.517 79 W N 2.527 123.786 121.300 -0.067 0.000 2.136 79 W HA 0.305 4.973 4.660 0.013 0.000 0.436 79 W C 0.786 177.372 176.519 0.111 0.000 0.624 79 W CA 0.003 57.220 57.345 -0.214 0.000 2.276 79 W CB 0.127 29.393 29.460 -0.325 0.000 1.277 79 W HN 0.593 nan 8.180 nan 0.000 0.595 80 K N 2.663 123.299 120.400 0.394 0.000 2.376 80 K HA 0.240 4.568 4.320 0.014 0.000 0.257 80 K C -0.310 176.480 176.600 0.317 0.000 0.939 80 K CA -0.496 55.987 56.287 0.327 0.000 0.809 80 K CB 0.771 33.363 32.500 0.152 0.000 1.121 80 K HN 0.131 nan 8.250 nan 0.000 0.425 81 N N 1.502 120.296 118.700 0.157 0.000 3.343 81 N HA 0.144 4.893 4.740 0.014 0.000 0.330 81 N C -0.419 175.014 175.510 -0.128 0.000 1.560 81 N CA -0.805 52.201 53.050 -0.074 0.000 0.752 81 N CB 0.107 38.364 38.487 -0.382 0.000 1.863 81 N HN 0.545 nan 8.380 nan 0.000 0.636 82 N N -1.714 116.808 118.700 -0.297 0.000 2.449 82 N HA 0.108 4.856 4.740 0.014 0.000 0.191 82 N C -0.263 174.736 175.510 -0.851 0.000 1.161 82 N CA 0.366 53.082 53.050 -0.557 0.000 0.863 82 N CB -0.049 38.045 38.487 -0.655 0.000 0.980 82 N HN 0.389 nan 8.380 nan 0.000 0.458 83 Y N -0.595 119.677 120.300 -0.046 0.000 2.467 83 Y HA 0.371 4.929 4.550 0.014 0.000 0.259 83 Y C 0.687 176.595 175.900 0.013 0.000 1.084 83 Y CA -0.374 57.714 58.100 -0.020 0.000 1.275 83 Y CB 0.764 39.202 38.460 -0.036 0.000 1.208 83 Y HN -0.174 nan 8.280 nan 0.000 0.511 84 R N 0.425 121.010 120.500 0.141 0.000 2.663 84 R HA 0.363 4.711 4.340 0.014 0.000 0.267 84 R C -2.153 174.235 176.300 0.148 0.000 1.038 84 R CA -0.668 55.521 56.100 0.149 0.000 0.886 84 R CB 1.382 31.817 30.300 0.226 0.000 1.249 84 R HN -0.036 nan 8.270 nan 0.000 0.463 85 N N 1.333 120.058 118.700 0.041 0.000 2.480 85 N HA 0.371 5.120 4.740 0.014 0.000 0.289 85 N C -0.807 174.558 175.510 -0.241 0.000 1.073 85 N CA -0.113 52.894 53.050 -0.071 0.000 0.885 85 N CB 2.174 40.547 38.487 -0.190 0.000 1.421 85 N HN 0.665 nan 8.380 nan 0.000 0.503 86 A N 2.183 124.943 122.820 -0.101 0.000 2.275 86 A HA 0.154 4.482 4.320 0.014 0.000 0.212 86 A C -0.069 177.487 177.584 -0.047 0.000 1.201 86 A CA 0.149 52.127 52.037 -0.099 0.000 0.843 86 A CB -0.483 18.486 19.000 -0.052 0.000 0.873 86 A HN 0.799 nan 8.150 nan 0.000 0.492 87 H N 0.432 119.557 119.070 0.093 0.000 2.672 87 H HA -0.140 4.424 4.556 0.014 0.000 0.325 87 H C 0.091 175.455 175.328 0.060 0.000 1.158 87 H CA 0.841 56.928 56.048 0.065 0.000 1.134 87 H CB -2.089 27.694 29.762 0.035 0.000 1.553 87 H HN 0.860 nan 8.280 nan 0.000 0.419 88 S N -1.648 114.165 115.700 0.188 0.000 2.587 88 S HA 0.908 5.386 4.470 0.014 0.000 0.269 88 S C -0.881 173.876 174.600 0.262 0.000 1.154 88 S CA -0.454 57.854 58.200 0.180 0.000 0.824 88 S CB 2.978 66.245 63.200 0.112 0.000 1.118 88 S HN 1.057 nan 8.310 nan 0.000 0.462 89 A N 0.697 123.635 122.820 0.196 0.000 2.520 89 A HA 0.825 5.154 4.320 0.014 0.000 0.298 89 A C -0.620 176.979 177.584 0.024 0.000 1.051 89 A CA -0.656 51.413 52.037 0.053 0.000 0.690 89 A CB 1.743 20.724 19.000 -0.032 0.000 1.281 89 A HN 0.851 nan 8.150 nan 0.000 0.402 90 T N 1.925 116.419 114.554 -0.099 0.000 2.856 90 T HA 0.726 5.085 4.350 0.014 0.000 0.283 90 T C -0.015 174.433 174.700 -0.420 0.000 1.008 90 T CA 0.043 61.936 62.100 -0.345 0.000 0.997 90 T CB 1.338 69.728 68.868 -0.797 0.000 0.992 90 T HN 1.061 nan 8.240 nan 0.000 0.454 91 T N 0.438 114.748 114.554 -0.406 0.000 2.829 91 T HA 0.617 4.976 4.350 0.014 0.000 0.280 91 T C -0.904 173.530 174.700 -0.443 0.000 0.999 91 T CA -0.879 61.036 62.100 -0.309 0.000 0.983 91 T CB 1.054 69.829 68.868 -0.154 0.000 0.968 91 T HN 0.535 nan 8.240 nan 0.000 0.446 92 W N 1.734 122.647 121.300 -0.645 0.000 2.478 92 W HA 0.573 5.241 4.660 0.013 0.000 0.318 92 W C 0.093 176.281 176.519 -0.552 0.000 1.062 92 W CA -0.902 56.022 57.345 -0.701 0.000 1.210 92 W CB 2.129 30.720 29.460 -1.448 0.000 1.325 92 W HN 0.689 nan 8.180 nan 0.000 0.496 93 S N 1.866 117.516 115.700 -0.083 0.000 2.519 93 S HA 0.867 5.346 4.470 0.014 0.000 0.309 93 S C -0.059 174.560 174.600 0.032 0.000 1.100 93 S CA 0.008 58.191 58.200 -0.029 0.000 1.059 93 S CB 1.326 64.512 63.200 -0.023 0.000 1.008 93 S HN 0.764 nan 8.310 nan 0.000 0.478 94 G N 2.863 111.708 108.800 0.075 0.000 2.450 94 G HA2 0.507 4.476 3.960 0.014 0.000 0.273 94 G HA3 0.507 4.476 3.960 0.014 0.000 0.273 94 G C -2.141 172.842 174.900 0.138 0.000 1.221 94 G CA -0.651 44.516 45.100 0.112 0.000 0.900 94 G HN 0.854 nan 8.290 nan 0.000 0.483 95 Q N -1.193 118.701 119.800 0.156 0.000 2.377 95 Q HA 0.587 4.935 4.340 0.014 0.000 0.279 95 Q C -1.934 174.186 176.000 0.200 0.000 1.049 95 Q CA -1.037 54.869 55.803 0.172 0.000 0.825 95 Q CB 2.701 31.515 28.738 0.128 0.000 1.401 95 Q HN 0.733 nan 8.270 nan 0.000 0.404 96 Y N 1.544 121.893 120.300 0.083 0.000 2.313 96 Y HA 0.509 5.070 4.550 0.019 0.000 0.332 96 Y C -1.292 174.669 175.900 0.101 0.000 1.071 96 Y CA -0.556 57.586 58.100 0.069 0.000 1.169 96 Y CB 1.306 39.790 38.460 0.040 0.000 1.192 96 Y HN 0.483 nan 8.280 nan 0.000 0.487 97 V N 7.801 127.453 119.914 -0.435 0.000 2.313 97 V HA 0.485 4.614 4.120 0.014 0.000 0.278 97 V C 0.728 176.396 176.094 -0.710 0.000 1.017 97 V CA -0.338 61.720 62.300 -0.404 0.000 0.823 97 V CB 0.553 32.295 31.823 -0.135 0.000 1.010 97 V HN 1.074 nan 8.190 nan 0.000 0.443 98 G N 2.852 111.230 108.800 -0.704 0.000 2.516 98 G HA2 0.652 4.621 3.960 0.014 0.000 0.276 98 G HA3 0.652 4.621 3.960 0.014 0.000 0.276 98 G C 0.382 175.218 174.900 -0.106 0.000 1.390 98 G CA 0.235 45.096 45.100 -0.399 0.000 1.050 98 G HN 1.617 nan 8.290 nan 0.000 0.519 99 G N -2.818 105.989 108.800 0.011 0.000 2.712 99 G HA2 0.323 4.292 3.960 0.014 0.000 0.683 99 G HA3 0.323 4.292 3.960 0.014 0.000 0.683 99 G C 1.083 175.993 174.900 0.017 0.000 1.320 99 G CA 0.496 45.606 45.100 0.017 0.000 0.847 99 G HN 1.793 nan 8.290 nan 0.000 0.553 100 A N -0.427 122.401 122.820 0.013 0.000 1.971 100 A HA 0.001 4.329 4.320 0.014 0.000 0.222 100 A C 1.410 178.994 177.584 0.001 0.000 1.182 100 A CA 2.520 54.561 52.037 0.006 0.000 0.649 100 A CB -0.234 18.769 19.000 0.005 0.000 0.818 100 A HN 0.791 nan 8.150 nan 0.000 0.458 101 E N -0.067 120.135 120.200 0.004 0.000 2.884 101 E HA 0.487 4.845 4.350 0.014 0.000 0.221 101 E C -0.418 176.193 176.600 0.020 0.000 1.137 101 E CA -0.429 55.977 56.400 0.010 0.000 1.160 101 E CB 0.642 30.352 29.700 0.017 0.000 1.385 101 E HN 0.527 nan 8.360 nan 0.000 0.442 102 A N 2.741 125.575 122.820 0.024 0.000 2.477 102 A HA 0.327 4.655 4.320 0.014 0.000 0.246 102 A C 0.120 177.856 177.584 0.254 0.000 1.078 102 A CA -0.044 52.044 52.037 0.085 0.000 0.770 102 A CB 0.424 19.526 19.000 0.170 0.000 1.011 102 A HN 0.344 nan 8.150 nan 0.000 0.494 103 R N 1.251 121.903 120.500 0.253 0.000 2.744 103 R HA 0.589 4.938 4.340 0.014 0.000 0.279 103 R C -1.440 175.019 176.300 0.265 0.000 0.977 103 R CA -0.557 55.752 56.100 0.349 0.000 0.906 103 R CB 1.752 32.151 30.300 0.165 0.000 1.197 103 R HN 0.689 nan 8.270 nan 0.000 0.463 104 I N 2.469 123.193 120.570 0.257 0.000 2.382 104 I HA 0.270 4.448 4.170 0.014 0.000 0.286 104 I C -0.448 175.854 176.117 0.308 0.000 1.002 104 I CA -0.684 60.711 61.300 0.159 0.000 1.135 104 I CB 1.569 39.504 38.000 -0.108 0.000 1.288 104 I HN 0.200 nan 8.210 nan 0.000 0.448 105 N N 5.147 123.987 118.700 0.232 0.000 2.424 105 N HA 0.474 5.222 4.740 0.014 0.000 0.271 105 N C -0.465 175.184 175.510 0.230 0.000 0.985 105 N CA -0.292 52.889 53.050 0.218 0.000 0.921 105 N CB 2.160 40.727 38.487 0.133 0.000 1.149 105 N HN 0.637 nan 8.380 nan 0.000 0.492 106 T N -1.073 113.652 114.554 0.285 0.000 2.896 106 T HA 0.516 4.875 4.350 0.014 0.000 0.297 106 T C -0.589 174.241 174.700 0.218 0.000 1.108 106 T CA -0.858 61.411 62.100 0.281 0.000 1.004 106 T CB 2.126 71.269 68.868 0.458 0.000 1.159 106 T HN 0.294 nan 8.240 nan 0.000 0.499 107 Q N 0.890 120.756 119.800 0.110 0.000 2.348 107 Q HA 0.638 4.986 4.340 0.014 0.000 0.271 107 Q C -1.067 174.902 176.000 -0.051 0.000 1.067 107 Q CA -1.035 54.746 55.803 -0.036 0.000 0.839 107 Q CB 2.447 31.130 28.738 -0.091 0.000 1.354 107 Q HN 0.844 nan 8.270 nan 0.000 0.447 108 W N 1.261 122.442 121.300 -0.199 0.000 3.031 108 W HA 0.726 5.393 4.660 0.013 0.000 0.337 108 W C -2.141 174.175 176.519 -0.339 0.000 1.187 108 W CA -1.026 56.052 57.345 -0.445 0.000 1.166 108 W CB 0.727 29.626 29.460 -0.934 0.000 1.437 108 W HN 0.434 nan 8.180 nan 0.000 0.551 109 L N 3.580 124.837 121.223 0.057 0.000 2.376 109 L HA 0.393 4.742 4.340 0.014 0.000 0.275 109 L C -0.959 175.946 176.870 0.059 0.000 0.987 109 L CA -0.959 53.913 54.840 0.054 0.000 0.828 109 L CB 1.871 43.902 42.059 -0.046 0.000 1.249 109 L HN 0.280 nan 8.230 nan 0.000 0.409 110 L N 3.336 124.645 121.223 0.144 0.000 2.295 110 L HA 0.543 4.892 4.340 0.014 0.000 0.281 110 L C -0.390 176.486 176.870 0.011 0.000 1.018 110 L CA 0.256 55.106 54.840 0.015 0.000 0.841 110 L CB 1.468 43.500 42.059 -0.045 0.000 1.218 110 L HN 0.446 nan 8.230 nan 0.000 0.424 111 T N 3.290 117.842 114.554 -0.003 0.000 2.767 111 T HA 0.492 4.850 4.350 0.014 0.000 0.284 111 T C 0.054 174.757 174.700 0.004 0.000 0.973 111 T CA -0.298 61.797 62.100 -0.009 0.000 0.996 111 T CB 0.912 69.773 68.868 -0.011 0.000 0.927 111 T HN 0.651 nan 8.240 nan 0.000 0.456 112 S N 1.880 117.571 115.700 -0.015 0.000 2.554 112 S HA 0.578 5.057 4.470 0.014 0.000 0.278 112 S C 0.883 175.481 174.600 -0.004 0.000 1.242 112 S CA -0.885 57.314 58.200 -0.001 0.000 1.051 112 S CB 1.188 64.370 63.200 -0.030 0.000 0.986 112 S HN 0.887 nan 8.310 nan 0.000 0.502 113 G N 2.011 110.827 108.800 0.027 0.000 2.365 113 G HA2 0.436 4.404 3.960 0.014 0.000 0.249 113 G HA3 0.436 4.404 3.960 0.014 0.000 0.249 113 G C 0.107 174.992 174.900 -0.025 0.000 1.288 113 G CA -0.244 44.857 45.100 0.001 0.000 0.887 113 G HN 0.696 nan 8.290 nan 0.000 0.524 114 T N -0.824 113.704 114.554 -0.043 0.000 2.906 114 T HA 0.703 5.062 4.350 0.014 0.000 0.295 114 T C 0.557 175.234 174.700 -0.039 0.000 1.075 114 T CA -0.125 61.943 62.100 -0.054 0.000 1.005 114 T CB 1.537 70.355 68.868 -0.083 0.000 1.136 114 T HN 0.832 nan 8.240 nan 0.000 0.498 115 T N -0.261 114.273 114.554 -0.033 0.000 2.802 115 T HA 0.258 4.616 4.350 0.014 0.000 0.305 115 T C 1.140 175.840 174.700 -0.001 0.000 1.053 115 T CA -0.261 61.830 62.100 -0.014 0.000 1.058 115 T CB 0.243 69.108 68.868 -0.005 0.000 0.988 115 T HN 0.745 nan 8.240 nan 0.000 0.539 116 E N 0.843 121.051 120.200 0.013 0.000 2.118 116 E HA -0.124 4.235 4.350 0.014 0.000 0.195 116 E C 2.462 179.101 176.600 0.065 0.000 0.992 116 E CA 1.155 57.574 56.400 0.031 0.000 0.804 116 E CB -0.450 29.267 29.700 0.028 0.000 0.741 116 E HN 0.814 nan 8.360 nan 0.000 0.458 117 A N 1.418 124.280 122.820 0.070 0.000 2.019 117 A HA -0.144 4.184 4.320 0.014 0.000 0.219 117 A C 1.615 179.317 177.584 0.197 0.000 1.164 117 A CA 1.207 53.316 52.037 0.120 0.000 0.644 117 A CB -0.097 18.959 19.000 0.093 0.000 0.805 117 A HN 0.109 nan 8.150 nan 0.000 0.449 118 N N -0.677 118.071 118.700 0.081 0.000 2.230 118 N HA 0.256 5.005 4.740 0.014 0.000 0.202 118 N C 1.345 176.729 175.510 -0.211 0.000 1.119 118 N CA 0.735 53.745 53.050 -0.067 0.000 0.851 118 N CB 0.190 38.614 38.487 -0.106 0.000 0.990 118 N HN 0.408 nan 8.380 nan 0.000 0.497 119 A N 1.162 123.963 122.820 -0.033 0.000 2.019 119 A HA -0.127 4.201 4.320 0.014 0.000 0.219 119 A C 1.900 179.458 177.584 -0.044 0.000 1.164 119 A CA 0.837 52.851 52.037 -0.038 0.000 0.644 119 A CB -0.905 18.113 19.000 0.030 0.000 0.805 119 A HN 0.627 nan 8.150 nan 0.000 0.449 120 W N 1.259 122.556 121.300 -0.006 0.000 2.392 120 W HA -0.126 4.542 4.660 0.014 0.000 0.279 120 W C 0.843 177.357 176.519 -0.008 0.000 1.225 120 W CA 1.250 58.591 57.345 -0.008 0.000 1.233 120 W CB -0.519 28.937 29.460 -0.008 0.000 1.122 120 W HN 0.508 nan 8.180 nan 0.000 0.561 121 K N 1.411 121.226 120.400 -0.976 0.000 2.593 121 K HA 0.253 4.581 4.320 0.014 0.000 0.208 121 K C 1.271 177.605 176.600 -0.443 0.000 1.051 121 K CA 0.581 56.332 56.287 -0.893 0.000 1.111 121 K CB -0.061 31.532 32.500 -1.511 0.000 0.849 121 K HN -0.025 nan 8.250 nan 0.000 0.479 122 S N -0.330 115.207 115.700 -0.271 0.000 2.489 122 S HA -0.009 4.470 4.470 0.014 0.000 0.228 122 S C 0.462 175.001 174.600 -0.102 0.000 0.995 122 S CA 0.075 58.178 58.200 -0.161 0.000 0.934 122 S CB -0.140 62.999 63.200 -0.100 0.000 0.771 122 S HN 0.225 nan 8.310 nan 0.000 0.522 123 T N 2.368 116.870 114.554 -0.086 0.000 2.841 123 T HA 0.594 4.953 4.350 0.014 0.000 0.285 123 T C -0.687 173.996 174.700 -0.029 0.000 0.991 123 T CA -0.620 61.455 62.100 -0.042 0.000 0.966 123 T CB 1.576 70.425 68.868 -0.030 0.000 0.962 123 T HN 0.170 nan 8.240 nan 0.000 0.438 124 L N 2.721 123.955 121.223 0.019 0.000 2.343 124 L HA 0.803 5.151 4.340 0.014 0.000 0.275 124 L C -0.150 176.726 176.870 0.009 0.000 1.056 124 L CA -0.992 53.880 54.840 0.053 0.000 0.804 124 L CB 1.520 43.682 42.059 0.171 0.000 1.203 124 L HN 0.335 nan 8.230 nan 0.000 0.440 125 V N 1.497 121.274 119.914 -0.228 0.000 2.735 125 V HA 0.975 5.104 4.120 0.014 0.000 0.310 125 V C -0.184 175.287 176.094 -1.039 0.000 1.061 125 V CA 0.148 62.119 62.300 -0.548 0.000 0.913 125 V CB 1.732 33.361 31.823 -0.323 0.000 1.005 125 V HN 0.864 nan 8.190 nan 0.000 0.428 126 G N 4.053 111.730 108.800 -1.871 0.000 2.634 126 G HA2 0.693 4.662 3.960 0.014 0.000 0.309 126 G HA3 0.693 4.662 3.960 0.014 0.000 0.309 126 G C -1.638 172.462 174.900 -1.334 0.000 1.299 126 G CA -0.265 43.831 45.100 -1.673 0.000 0.798 126 G HN 1.469 nan 8.290 nan 0.000 0.490 127 H N -1.362 117.327 119.070 -0.635 0.000 2.865 127 H HA 0.754 5.319 4.556 0.014 0.000 0.362 127 H C -1.965 173.470 175.328 0.178 0.000 1.114 127 H CA -0.977 54.953 56.048 -0.197 0.000 1.208 127 H CB 2.437 32.121 29.762 -0.131 0.000 1.727 127 H HN 0.273 nan 8.280 nan 0.000 0.534 128 D N 2.171 122.809 120.400 0.397 0.000 2.498 128 D HA 0.354 5.002 4.640 0.014 0.000 0.247 128 D C -0.552 175.822 176.300 0.123 0.000 1.070 128 D CA -0.540 53.607 54.000 0.246 0.000 0.842 128 D CB 2.306 43.277 40.800 0.284 0.000 1.361 128 D HN 0.635 nan 8.370 nan 0.000 0.484 129 T N 1.766 116.289 114.554 -0.051 0.000 2.770 129 T HA 0.473 4.831 4.350 0.014 0.000 0.283 129 T C -0.338 174.251 174.700 -0.185 0.000 0.988 129 T CA -0.445 61.655 62.100 -0.000 0.000 0.957 129 T CB 0.245 69.140 68.868 0.045 0.000 0.930 129 T HN 0.064 nan 8.240 nan 0.000 0.443 130 F N 1.619 121.652 119.950 0.138 0.000 2.443 130 F HA 0.482 5.016 4.527 0.012 0.000 0.335 130 F C 1.023 176.981 175.800 0.263 0.000 1.104 130 F CA -0.752 57.353 58.000 0.174 0.000 1.013 130 F CB 1.698 40.849 39.000 0.252 0.000 1.136 130 F HN 0.339 nan 8.300 nan 0.000 0.470 131 T N 3.199 117.848 114.554 0.159 0.000 2.797 131 T HA 0.238 4.597 4.350 0.014 0.000 0.279 131 T C -0.405 174.361 174.700 0.109 0.000 0.991 131 T CA -0.890 61.233 62.100 0.039 0.000 0.979 131 T CB 1.189 69.792 68.868 -0.442 0.000 0.943 131 T HN 0.427 nan 8.240 nan 0.000 0.444 132 K N 2.814 123.055 120.400 -0.265 0.000 2.249 132 K HA 0.442 4.770 4.320 0.014 0.000 0.280 132 K C -0.194 176.201 176.600 -0.342 0.000 1.033 132 K CA -0.618 55.121 56.287 -0.914 0.000 0.946 132 K CB 0.476 32.111 32.500 -1.442 0.000 1.005 132 K HN 0.474 nan 8.250 nan 0.000 0.469 133 V N 2.103 121.840 119.914 -0.294 0.000 2.394 133 V HA 0.400 4.528 4.120 0.014 0.000 0.282 133 V C -0.465 175.518 176.094 -0.185 0.000 1.031 133 V CA -0.938 61.289 62.300 -0.122 0.000 0.881 133 V CB 0.570 32.376 31.823 -0.029 0.000 0.982 133 V HN 1.032 nan 8.190 nan 0.000 0.451 134 K N 0.000 120.325 120.400 -0.125 0.000 2.780 134 K HA 0.000 4.328 4.320 0.014 0.000 0.191 134 K CA 0.000 56.214 56.287 -0.123 0.000 0.838 134 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543