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 1s28_1_C DATA FIRST_RESID 1 DATA SEQUENCE GAXKNSFDRL IDGLAKDYGX PGFPEKKHEH EVYCFEFKEV SIRIYQDKFK DATA SEQUENCE WVYFLSDIGV IDNLDSNACQ SLLRLNEFNL RTPFFTVGLN EKKDGVVHTR DATA SEQUENCE IPLLNLDNVE XRRVFEALLN LSGEVKKTFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.930 174.900 0.050 0.000 0.946 1 G CA 0.000 45.129 45.100 0.049 0.000 0.502 5 N N 0.979 119.742 118.700 0.105 0.000 2.137 5 N HA -0.120 4.620 4.740 0.000 0.000 0.190 5 N C 1.489 177.041 175.510 0.069 0.000 1.017 5 N CA 1.716 54.812 53.050 0.076 0.000 0.859 5 N CB -0.407 38.109 38.487 0.050 0.000 1.002 5 N HN 0.237 nan 8.380 nan 0.000 0.428 6 S N 0.301 116.052 115.700 0.086 0.000 2.338 6 S HA -0.051 4.419 4.470 0.000 0.000 0.218 6 S C 1.654 176.305 174.600 0.085 0.000 1.032 6 S CA 0.526 58.768 58.200 0.071 0.000 0.999 6 S CB -0.424 62.821 63.200 0.076 0.000 0.905 6 S HN 0.337 nan 8.310 nan 0.000 0.439 7 F N 2.604 122.557 119.950 0.005 0.000 2.154 7 F HA -0.173 4.354 4.527 0.000 0.000 0.301 7 F C 1.912 177.675 175.800 -0.061 0.000 1.087 7 F CA 1.797 59.792 58.000 -0.010 0.000 1.274 7 F CB -0.420 38.606 39.000 0.044 0.000 1.009 7 F HN 0.212 nan 8.300 nan 0.000 0.485 8 D N 0.149 120.565 120.400 0.025 0.000 2.084 8 D HA -0.162 4.478 4.640 0.000 0.000 0.194 8 D C 2.398 178.592 176.300 -0.176 0.000 0.990 8 D CA 1.353 55.299 54.000 -0.091 0.000 0.826 8 D CB -0.432 40.380 40.800 0.021 0.000 0.971 8 D HN 0.345 nan 8.370 nan 0.000 0.453 9 R N 0.260 120.695 120.500 -0.108 0.000 2.117 9 R HA -0.161 4.179 4.340 0.000 0.000 0.243 9 R C 2.334 178.522 176.300 -0.186 0.000 1.143 9 R CA 0.634 56.667 56.100 -0.112 0.000 0.968 9 R CB -0.631 29.630 30.300 -0.066 0.000 0.863 9 R HN 0.179 nan 8.270 nan 0.000 0.444 10 L N 1.372 122.443 121.223 -0.252 0.000 1.944 10 L HA -0.223 4.117 4.340 0.000 0.000 0.218 10 L C 2.107 178.714 176.870 -0.438 0.000 1.075 10 L CA 1.853 56.493 54.840 -0.334 0.000 0.767 10 L CB -0.701 41.117 42.059 -0.401 0.000 0.890 10 L HN 0.027 nan 8.230 nan 0.000 0.434 11 I N 0.302 120.502 120.570 -0.618 0.000 2.087 11 I HA -0.367 3.803 4.170 0.000 0.000 0.240 11 I C 2.492 178.437 176.117 -0.286 0.000 1.054 11 I CA 2.052 63.013 61.300 -0.564 0.000 1.311 11 I CB -1.717 35.809 38.000 -0.792 0.000 1.024 11 I HN 0.502 nan 8.210 nan 0.000 0.402 12 D N 0.643 120.911 120.400 -0.220 0.000 2.154 12 D HA -0.191 4.449 4.640 0.000 0.000 0.190 12 D C 2.222 178.468 176.300 -0.091 0.000 1.003 12 D CA 1.998 55.934 54.000 -0.107 0.000 0.849 12 D CB -0.525 40.224 40.800 -0.084 0.000 0.942 12 D HN 0.380 nan 8.370 nan 0.000 0.446 13 G N -0.143 108.575 108.800 -0.136 0.000 2.418 13 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 13 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 13 G C 1.827 176.652 174.900 -0.125 0.000 1.158 13 G CA 0.931 45.961 45.100 -0.116 0.000 0.771 13 G HN 0.379 nan 8.290 nan 0.000 0.545 14 L N 0.970 122.028 121.223 -0.275 0.000 2.141 14 L HA 0.082 4.422 4.340 0.000 0.000 0.209 14 L C 3.279 180.144 176.870 -0.008 0.000 1.094 14 L CA 1.088 55.682 54.840 -0.410 0.000 0.763 14 L CB -0.363 40.988 42.059 -1.180 0.000 0.908 14 L HN 0.256 nan 8.230 nan 0.000 0.437 15 A N 0.194 123.083 122.820 0.115 0.000 1.877 15 A HA -0.208 4.112 4.320 0.000 0.000 0.216 15 A C 2.340 180.021 177.584 0.162 0.000 1.186 15 A CA 1.608 53.791 52.037 0.243 0.000 0.620 15 A CB -0.373 18.712 19.000 0.142 0.000 0.822 15 A HN 0.341 nan 8.150 nan 0.000 0.443 16 K N -0.549 119.900 120.400 0.082 0.000 2.209 16 K HA -0.120 4.200 4.320 0.000 0.000 0.204 16 K C 0.430 177.061 176.600 0.052 0.000 1.048 16 K CA 1.357 57.675 56.287 0.053 0.000 0.940 16 K CB -0.107 32.404 32.500 0.019 0.000 0.729 16 K HN 0.458 nan 8.250 nan 0.000 0.451 17 D N -1.376 119.084 120.400 0.100 0.000 2.398 17 D HA 0.035 4.675 4.640 0.000 0.000 0.210 17 D C 0.192 176.404 176.300 -0.148 0.000 1.094 17 D CA 0.461 54.462 54.000 0.001 0.000 0.839 17 D CB 0.540 41.361 40.800 0.034 0.000 0.963 17 D HN 0.196 nan 8.370 nan 0.000 0.506 18 Y N 0.032 120.370 120.300 0.062 0.000 2.825 18 Y HA 0.363 4.913 4.550 0.000 0.000 0.259 18 Y C 1.182 177.196 175.900 0.191 0.000 1.113 18 Y CA -0.337 57.848 58.100 0.141 0.000 1.241 18 Y CB 0.850 39.422 38.460 0.186 0.000 1.331 18 Y HN -0.073 nan 8.280 nan 0.000 0.570 22 G N -0.441 107.925 108.800 -0.724 0.000 2.434 22 G HA2 0.634 4.594 3.960 0.000 0.000 0.330 22 G HA3 0.634 4.594 3.960 0.000 0.000 0.330 22 G C -1.228 173.215 174.900 -0.762 0.000 1.155 22 G CA -0.583 44.205 45.100 -0.520 0.000 0.917 22 G HN 0.256 nan 8.290 nan 0.000 0.493 23 F N 1.187 121.031 119.950 -0.176 0.000 2.366 23 F HA 0.329 4.856 4.527 0.000 0.000 0.357 23 F C -1.788 173.916 175.800 -0.160 0.000 1.107 23 F CA -1.490 56.377 58.000 -0.221 0.000 1.208 23 F CB 0.969 39.827 39.000 -0.236 0.000 1.464 23 F HN 0.180 nan 8.300 nan 0.000 0.501 24 P HA 0.076 nan 4.420 nan 0.000 0.272 24 P C -0.323 176.972 177.300 -0.008 0.000 1.248 24 P CA -0.317 62.766 63.100 -0.029 0.000 0.799 24 P CB 0.687 32.354 31.700 -0.055 0.000 0.997 25 E N 0.039 120.234 120.200 -0.008 0.000 2.319 25 E HA 0.192 4.542 4.350 0.000 0.000 0.268 25 E C -0.475 176.123 176.600 -0.003 0.000 1.050 25 E CA -0.831 55.564 56.400 -0.008 0.000 0.878 25 E CB 0.340 30.030 29.700 -0.017 0.000 1.066 25 E HN 0.109 nan 8.360 nan 0.000 0.406 26 K N 2.447 122.846 120.400 -0.002 0.000 2.253 26 K HA -0.085 4.235 4.320 0.000 0.000 0.273 26 K C 0.594 177.176 176.600 -0.029 0.000 1.118 26 K CA 0.486 56.776 56.287 0.005 0.000 1.100 26 K CB -0.123 32.371 32.500 -0.009 0.000 0.932 26 K HN 0.386 nan 8.250 nan 0.000 0.433 27 K N 2.290 122.663 120.400 -0.044 0.000 2.017 27 K HA -0.009 4.311 4.320 0.000 0.000 0.207 27 K C 0.200 176.653 176.600 -0.245 0.000 1.035 27 K CA 0.469 56.642 56.287 -0.190 0.000 0.947 27 K CB 0.154 32.453 32.500 -0.335 0.000 0.749 27 K HN 0.604 nan 8.250 nan 0.000 0.443 28 H N 1.143 120.188 119.070 -0.041 0.000 2.603 28 H HA 0.039 4.595 4.556 0.000 0.000 0.370 28 H C -0.254 175.005 175.328 -0.116 0.000 1.225 28 H CA 0.033 56.017 56.048 -0.106 0.000 1.410 28 H CB 0.788 30.433 29.762 -0.195 0.000 1.495 28 H HN 0.345 nan 8.280 nan 0.000 0.602 29 E N 0.176 120.360 120.200 -0.026 0.000 2.349 29 E HA 0.003 4.353 4.350 0.000 0.000 0.265 29 E C -0.153 176.335 176.600 -0.187 0.000 1.064 29 E CA -0.338 55.945 56.400 -0.195 0.000 0.886 29 E CB 0.391 29.891 29.700 -0.333 0.000 1.036 29 E HN 0.671 nan 8.360 nan 0.000 0.413 30 H N -0.175 118.839 119.070 -0.094 0.000 3.882 30 H HA -0.191 4.365 4.556 0.000 0.000 0.165 30 H C -0.143 175.059 175.328 -0.211 0.000 0.896 30 H CA 1.268 57.191 56.048 -0.209 0.000 1.243 30 H CB -1.302 28.314 29.762 -0.243 0.000 0.958 30 H HN 0.709 nan 8.280 nan 0.000 0.400 31 E N 1.098 121.281 120.200 -0.029 0.000 2.392 31 E HA 0.276 4.626 4.350 0.000 0.000 0.264 31 E C 1.415 177.980 176.600 -0.059 0.000 1.024 31 E CA 0.645 57.040 56.400 -0.008 0.000 0.903 31 E CB 0.937 30.690 29.700 0.089 0.000 0.963 31 E HN 0.213 nan 8.360 nan 0.000 0.432 32 V N 1.953 121.807 119.914 -0.101 0.000 3.368 32 V HA 0.345 4.465 4.120 0.000 0.000 0.255 32 V C -0.277 175.723 176.094 -0.157 0.000 1.466 32 V CA -0.139 62.008 62.300 -0.255 0.000 1.095 32 V CB -0.110 31.390 31.823 -0.538 0.000 0.899 32 V HN 0.634 nan 8.190 nan 0.000 0.440 33 Y N -0.191 120.140 120.300 0.053 0.000 2.524 33 Y HA 0.739 5.289 4.550 0.000 0.000 0.347 33 Y C -0.796 175.132 175.900 0.046 0.000 1.005 33 Y CA -0.823 57.312 58.100 0.058 0.000 1.025 33 Y CB 2.294 40.897 38.460 0.237 0.000 1.275 33 Y HN 0.172 nan 8.280 nan 0.000 0.460 34 C N 4.154 123.451 119.300 -0.004 0.000 2.716 34 C HA 0.690 5.150 4.460 0.000 0.000 0.366 34 C C -1.862 172.885 174.990 -0.404 0.000 1.073 34 C CA -0.816 58.096 59.018 -0.177 0.000 1.260 34 C CB -0.631 26.940 27.740 -0.282 0.000 1.755 34 C HN 0.688 nan 8.230 nan 0.000 0.475 35 F N 3.680 123.536 119.950 -0.157 0.000 2.507 35 F HA 0.579 5.106 4.527 0.000 0.000 0.325 35 F C 0.111 175.730 175.800 -0.301 0.000 1.116 35 F CA -0.425 57.384 58.000 -0.318 0.000 0.930 35 F CB 1.544 40.441 39.000 -0.172 0.000 1.146 35 F HN 0.617 nan 8.300 nan 0.000 0.447 36 E N 3.162 123.160 120.200 -0.337 0.000 2.145 36 E HA 0.416 4.766 4.350 0.000 0.000 0.270 36 E C -1.669 174.740 176.600 -0.319 0.000 0.906 36 E CA -0.566 55.719 56.400 -0.192 0.000 0.761 36 E CB 0.766 30.364 29.700 -0.169 0.000 1.116 36 E HN 0.466 nan 8.360 nan 0.000 0.408 37 F N 4.761 124.725 119.950 0.024 0.000 2.300 37 F HA 0.298 4.825 4.527 0.000 0.000 0.364 37 F C 1.102 176.949 175.800 0.079 0.000 1.090 37 F CA -0.533 57.497 58.000 0.051 0.000 1.200 37 F CB 0.923 39.965 39.000 0.069 0.000 1.493 37 F HN 0.503 nan 8.300 nan 0.000 0.518 38 K N 1.021 121.490 120.400 0.115 0.000 2.152 38 K HA -0.190 4.130 4.320 0.000 0.000 0.206 38 K C 1.647 178.331 176.600 0.139 0.000 1.048 38 K CA 1.455 57.803 56.287 0.102 0.000 0.933 38 K CB 0.044 32.569 32.500 0.042 0.000 0.721 38 K HN 0.600 nan 8.250 nan 0.000 0.447 39 E N 0.268 120.582 120.200 0.190 0.000 2.097 39 E HA -0.175 4.175 4.350 0.000 0.000 0.196 39 E C 1.546 178.265 176.600 0.198 0.000 1.000 39 E CA 1.788 58.304 56.400 0.194 0.000 0.804 39 E CB 0.022 29.876 29.700 0.257 0.000 0.740 39 E HN 0.270 nan 8.360 nan 0.000 0.454 40 V N -2.660 117.403 119.914 0.249 0.000 3.271 40 V HA 0.219 4.339 4.120 0.000 0.000 0.327 40 V C 0.342 176.505 176.094 0.116 0.000 1.389 40 V CA -0.171 62.238 62.300 0.181 0.000 1.156 40 V CB 0.294 32.239 31.823 0.203 0.000 1.103 40 V HN 0.051 nan 8.190 nan 0.000 0.453 41 S N 0.481 116.260 115.700 0.131 0.000 3.581 41 S HA -0.186 4.284 4.470 0.000 0.000 0.354 41 S C 0.073 174.746 174.600 0.122 0.000 1.059 41 S CA 1.263 59.528 58.200 0.108 0.000 1.060 41 S CB -1.814 61.429 63.200 0.072 0.000 0.908 41 S HN 0.761 nan 8.310 nan 0.000 0.475 42 I N 0.752 121.430 120.570 0.180 0.000 2.474 42 I HA 0.473 4.643 4.170 0.000 0.000 0.294 42 I C 0.413 176.725 176.117 0.326 0.000 1.005 42 I CA -0.663 60.773 61.300 0.228 0.000 1.113 42 I CB 1.798 39.894 38.000 0.161 0.000 1.289 42 I HN 0.031 nan 8.210 nan 0.000 0.436 43 R N 5.906 126.591 120.500 0.307 0.000 2.637 43 R HA 0.645 4.985 4.340 0.000 0.000 0.291 43 R C -1.232 175.226 176.300 0.263 0.000 0.963 43 R CA -0.916 55.310 56.100 0.210 0.000 0.901 43 R CB 2.287 32.630 30.300 0.071 0.000 1.160 43 R HN 0.380 nan 8.270 nan 0.000 0.457 44 I N 3.824 124.504 120.570 0.184 0.000 2.382 44 I HA 0.306 4.476 4.170 0.000 0.000 0.286 44 I C -0.635 175.618 176.117 0.226 0.000 1.002 44 I CA -0.888 60.528 61.300 0.193 0.000 1.135 44 I CB 0.628 38.742 38.000 0.191 0.000 1.288 44 I HN 0.512 nan 8.210 nan 0.000 0.448 45 Y N 3.693 124.154 120.300 0.268 0.000 2.528 45 Y HA 0.567 5.117 4.550 0.000 0.000 0.335 45 Y C 0.458 176.543 175.900 0.308 0.000 1.093 45 Y CA -0.838 57.411 58.100 0.249 0.000 1.134 45 Y CB 1.395 39.869 38.460 0.023 0.000 1.253 45 Y HN 0.479 nan 8.280 nan 0.000 0.478 46 Q N 2.015 122.034 119.800 0.366 0.000 2.303 46 Q HA 0.265 4.605 4.340 0.000 0.000 0.267 46 Q C -1.464 174.604 176.000 0.113 0.000 1.011 46 Q CA -0.786 55.127 55.803 0.184 0.000 0.740 46 Q CB 1.364 30.019 28.738 -0.137 0.000 1.250 46 Q HN 0.768 nan 8.270 nan 0.000 0.458 47 D N 1.927 122.503 120.400 0.294 0.000 2.346 47 D HA -0.091 4.549 4.640 0.000 0.000 0.236 47 D C 0.725 176.953 176.300 -0.119 0.000 1.259 47 D CA 0.536 54.630 54.000 0.157 0.000 0.898 47 D CB 0.944 42.013 40.800 0.450 0.000 1.178 47 D HN 0.573 nan 8.370 nan 0.000 0.457 48 K N 0.487 120.633 120.400 -0.423 0.000 2.400 48 K HA 0.026 4.346 4.320 0.000 0.000 0.194 48 K C 0.573 176.876 176.600 -0.495 0.000 1.033 48 K CA 0.378 56.338 56.287 -0.545 0.000 1.021 48 K CB 0.001 32.065 32.500 -0.726 0.000 0.808 48 K HN 0.450 nan 8.250 nan 0.000 0.505 49 F N 1.889 121.871 119.950 0.052 0.000 2.730 49 F HA 0.300 4.827 4.527 0.000 0.000 0.295 49 F C -0.230 175.694 175.800 0.207 0.000 1.143 49 F CA -0.783 57.272 58.000 0.092 0.000 1.367 49 F CB 0.576 39.608 39.000 0.054 0.000 0.970 49 F HN -0.173 nan 8.300 nan 0.000 0.514 50 K N -0.642 119.890 120.400 0.221 0.000 3.239 50 K HA -0.211 4.109 4.320 0.000 0.000 0.270 50 K C -1.484 175.226 176.600 0.183 0.000 1.083 50 K CA 0.491 56.868 56.287 0.149 0.000 0.782 50 K CB -1.984 30.569 32.500 0.088 0.000 1.290 50 K HN 0.433 nan 8.250 nan 0.000 0.474 51 W N -0.260 121.060 121.300 0.033 0.000 2.736 51 W HA 0.530 5.190 4.660 0.000 0.000 0.335 51 W C 0.082 176.575 176.519 -0.043 0.000 1.059 51 W CA -0.650 56.661 57.345 -0.056 0.000 1.226 51 W CB 1.548 30.915 29.460 -0.154 0.000 1.416 51 W HN 0.008 nan 8.180 nan 0.000 0.505 52 V N 4.866 124.828 119.914 0.081 0.000 2.612 52 V HA 0.576 4.696 4.120 0.000 0.000 0.301 52 V C -1.489 174.638 176.094 0.055 0.000 1.046 52 V CA -0.670 61.720 62.300 0.150 0.000 0.946 52 V CB 1.032 32.945 31.823 0.150 0.000 1.003 52 V HN 0.404 nan 8.190 nan 0.000 0.459 53 Y N 4.867 125.233 120.300 0.110 0.000 2.499 53 Y HA 0.681 5.231 4.550 0.000 0.000 0.347 53 Y C -0.686 175.241 175.900 0.045 0.000 0.987 53 Y CA -1.220 56.996 58.100 0.193 0.000 1.044 53 Y CB 1.966 40.564 38.460 0.231 0.000 1.245 53 Y HN 0.523 nan 8.280 nan 0.000 0.461 54 F N 3.250 123.503 119.950 0.505 0.000 2.499 54 F HA 0.501 5.028 4.527 0.000 0.000 0.333 54 F C -0.917 175.136 175.800 0.422 0.000 1.138 54 F CA -0.759 57.506 58.000 0.442 0.000 0.945 54 F CB 1.501 40.712 39.000 0.352 0.000 1.181 54 F HN 0.203 nan 8.300 nan 0.000 0.435 55 L N 3.441 124.997 121.223 0.554 0.000 2.333 55 L HA 0.732 5.072 4.340 0.000 0.000 0.280 55 L C -0.431 176.626 176.870 0.311 0.000 1.004 55 L CA -0.253 54.844 54.840 0.427 0.000 0.820 55 L CB 1.619 43.935 42.059 0.429 0.000 1.247 55 L HN 0.490 nan 8.230 nan 0.000 0.416 56 S N 3.710 119.548 115.700 0.230 0.000 2.500 56 S HA 0.580 5.050 4.470 0.000 0.000 0.301 56 S C -1.217 173.444 174.600 0.101 0.000 1.092 56 S CA -0.730 57.548 58.200 0.131 0.000 1.030 56 S CB 1.000 64.232 63.200 0.055 0.000 1.031 56 S HN 0.704 nan 8.310 nan 0.000 0.483 57 D N 4.602 125.049 120.400 0.079 0.000 2.427 57 D HA 0.329 4.969 4.640 0.000 0.000 0.226 57 D C 1.229 177.552 176.300 0.039 0.000 1.076 57 D CA -0.254 53.782 54.000 0.060 0.000 0.849 57 D CB 1.294 42.133 40.800 0.066 0.000 1.052 57 D HN 0.589 nan 8.370 nan 0.000 0.515 58 I N 1.282 121.868 120.570 0.027 0.000 2.315 58 I HA -0.028 4.142 4.170 0.000 0.000 0.248 58 I C 1.611 177.744 176.117 0.026 0.000 1.117 58 I CA 0.661 61.971 61.300 0.017 0.000 1.404 58 I CB -0.139 37.863 38.000 0.004 0.000 1.071 58 I HN 0.574 nan 8.210 nan 0.000 0.419 59 G N 0.203 109.021 108.800 0.030 0.000 2.301 59 G HA2 -0.079 3.881 3.960 0.000 0.000 0.194 59 G HA3 -0.079 3.881 3.960 0.000 0.000 0.194 59 G C -0.751 174.168 174.900 0.031 0.000 1.266 59 G CA -0.367 44.752 45.100 0.032 0.000 1.210 59 G HN -0.029 nan 8.290 nan 0.000 0.524 60 V N 1.231 121.165 119.914 0.033 0.000 2.994 60 V HA 0.821 4.941 4.120 0.000 0.000 0.318 60 V C 0.374 176.493 176.094 0.042 0.000 1.085 60 V CA -0.157 62.163 62.300 0.034 0.000 0.998 60 V CB 1.636 33.477 31.823 0.029 0.000 1.063 60 V HN 1.355 nan 8.190 nan 0.000 0.447 61 I N -0.792 119.806 120.570 0.045 0.000 2.529 61 I HA 0.514 4.684 4.170 0.000 0.000 0.284 61 I C 0.126 176.273 176.117 0.049 0.000 1.088 61 I CA -0.618 60.717 61.300 0.058 0.000 1.062 61 I CB 2.012 40.063 38.000 0.085 0.000 1.218 61 I HN 0.636 nan 8.210 nan 0.000 0.442 62 D N 3.840 124.265 120.400 0.041 0.000 2.249 62 D HA -0.080 4.560 4.640 0.000 0.000 0.205 62 D C 0.303 176.623 176.300 0.034 0.000 0.962 62 D CA 0.720 54.740 54.000 0.033 0.000 0.860 62 D CB 0.137 40.952 40.800 0.026 0.000 0.955 62 D HN 0.679 nan 8.370 nan 0.000 0.505 63 N N 0.002 118.725 118.700 0.038 0.000 2.417 63 N HA 0.475 5.215 4.740 0.000 0.000 0.274 63 N C -1.256 174.282 175.510 0.048 0.000 0.987 63 N CA -0.393 52.677 53.050 0.034 0.000 0.912 63 N CB 1.159 39.660 38.487 0.023 0.000 1.177 63 N HN -0.003 nan 8.380 nan 0.000 0.490 64 L N 1.527 122.777 121.223 0.046 0.000 2.838 64 L HA 0.480 4.820 4.340 0.000 0.000 0.266 64 L C -1.141 175.756 176.870 0.046 0.000 1.040 64 L CA -0.887 53.989 54.840 0.060 0.000 0.906 64 L CB 2.359 44.466 42.059 0.081 0.000 1.501 64 L HN 0.492 nan 8.230 nan 0.000 0.407 65 D N -1.284 119.147 120.400 0.052 0.000 2.837 65 D HA 0.280 4.920 4.640 0.000 0.000 0.294 65 D C 0.361 176.690 176.300 0.049 0.000 1.158 65 D CA 0.046 54.071 54.000 0.040 0.000 1.073 65 D CB 1.709 42.526 40.800 0.028 0.000 1.419 65 D HN 0.526 nan 8.370 nan 0.000 0.584 66 S N -0.531 115.194 115.700 0.041 0.000 2.528 66 S HA -0.056 4.414 4.470 0.000 0.000 0.219 66 S C 1.065 175.695 174.600 0.051 0.000 0.985 66 S CA 0.399 58.625 58.200 0.044 0.000 0.914 66 S CB -0.218 63.002 63.200 0.034 0.000 0.776 66 S HN 0.480 nan 8.310 nan 0.000 0.526 67 N N 2.584 121.314 118.700 0.049 0.000 2.349 67 N HA 0.155 4.895 4.740 0.000 0.000 0.180 67 N C 1.904 177.462 175.510 0.079 0.000 1.024 67 N CA 1.029 54.110 53.050 0.052 0.000 0.869 67 N CB -0.922 37.583 38.487 0.031 0.000 1.022 67 N HN 0.385 nan 8.380 nan 0.000 0.433 68 A N 1.728 124.596 122.820 0.080 0.000 1.873 68 A HA -0.208 4.112 4.320 0.000 0.000 0.218 68 A C 2.837 180.582 177.584 0.268 0.000 1.193 68 A CA 2.047 54.164 52.037 0.133 0.000 0.629 68 A CB -1.554 17.511 19.000 0.108 0.000 0.826 68 A HN 0.661 nan 8.150 nan 0.000 0.447 69 C N -0.280 119.128 119.300 0.181 0.000 2.303 69 C HA -0.309 4.151 4.460 0.000 0.000 0.273 69 C C 2.643 177.714 174.990 0.135 0.000 1.154 69 C CA 2.223 61.325 59.018 0.141 0.000 1.784 69 C CB -1.837 25.954 27.740 0.086 0.000 1.993 69 C HN 0.700 nan 8.230 nan 0.000 0.430 70 Q N 0.519 120.386 119.800 0.111 0.000 2.012 70 Q HA -0.236 4.104 4.340 0.000 0.000 0.211 70 Q C 2.493 178.569 176.000 0.127 0.000 1.009 70 Q CA 2.564 58.426 55.803 0.097 0.000 0.866 70 Q CB -0.666 28.119 28.738 0.078 0.000 0.945 70 Q HN 0.803 nan 8.270 nan 0.000 0.414 71 S N 0.747 116.549 115.700 0.171 0.000 2.423 71 S HA -0.179 4.291 4.470 0.000 0.000 0.238 71 S C 1.724 176.494 174.600 0.284 0.000 1.028 71 S CA 1.110 59.443 58.200 0.221 0.000 1.000 71 S CB -0.254 63.080 63.200 0.224 0.000 0.797 71 S HN 0.208 nan 8.310 nan 0.000 0.487 72 L N 1.342 122.710 121.223 0.242 0.000 2.013 72 L HA 0.221 4.561 4.340 0.000 0.000 0.204 72 L C 1.884 178.721 176.870 -0.056 0.000 1.081 72 L CA 1.446 56.211 54.840 -0.125 0.000 0.751 72 L CB -0.721 41.154 42.059 -0.307 0.000 0.901 72 L HN 0.359 nan 8.230 nan 0.000 0.440 73 L N -0.435 120.789 121.223 0.003 0.000 2.721 73 L HA -0.117 4.223 4.340 0.000 0.000 0.241 73 L C 2.021 178.929 176.870 0.064 0.000 1.168 73 L CA 0.628 55.487 54.840 0.032 0.000 0.866 73 L CB -0.305 41.779 42.059 0.043 0.000 0.996 73 L HN 0.277 nan 8.230 nan 0.000 0.451 74 R N -0.660 119.883 120.500 0.072 0.000 2.290 74 R HA 0.143 4.483 4.340 0.000 0.000 0.197 74 R C 1.565 177.920 176.300 0.091 0.000 0.913 74 R CA 0.675 56.828 56.100 0.088 0.000 1.040 74 R CB -0.227 30.132 30.300 0.097 0.000 0.992 74 R HN 0.457 nan 8.270 nan 0.000 0.500 75 L N 0.339 121.602 121.223 0.067 0.000 2.478 75 L HA 0.045 4.385 4.340 0.000 0.000 0.223 75 L C 0.538 177.467 176.870 0.099 0.000 1.140 75 L CA 0.470 55.338 54.840 0.047 0.000 0.842 75 L CB -0.145 41.899 42.059 -0.025 0.000 0.953 75 L HN 0.129 nan 8.230 nan 0.000 0.452 76 N N 0.451 119.250 118.700 0.164 0.000 2.370 76 N HA -0.014 4.726 4.740 0.000 0.000 0.198 76 N C 0.167 175.884 175.510 0.345 0.000 1.156 76 N CA 0.009 53.261 53.050 0.336 0.000 0.839 76 N CB -0.114 38.520 38.487 0.244 0.000 0.989 76 N HN 0.513 nan 8.380 nan 0.000 0.468 77 E N 0.119 120.467 120.200 0.247 0.000 2.467 77 E HA -0.105 4.245 4.350 0.000 0.000 0.264 77 E C -0.300 176.444 176.600 0.240 0.000 1.020 77 E CA -0.368 56.157 56.400 0.208 0.000 0.945 77 E CB 0.422 30.215 29.700 0.156 0.000 0.942 77 E HN 0.099 nan 8.360 nan 0.000 0.449 78 F N 3.037 123.007 119.950 0.032 0.000 2.450 78 F HA 0.222 4.749 4.527 0.000 0.000 0.339 78 F C -0.089 175.722 175.800 0.019 0.000 1.146 78 F CA 0.409 58.378 58.000 -0.051 0.000 1.267 78 F CB 0.521 39.474 39.000 -0.079 0.000 1.178 78 F HN 0.850 nan 8.300 nan 0.000 0.585 79 N N 2.460 120.423 118.700 -1.227 0.000 3.545 79 N HA 0.185 4.925 4.740 0.000 0.000 0.227 79 N C -1.913 173.050 175.510 -0.912 0.000 1.380 79 N CA -0.920 51.672 53.050 -0.763 0.000 0.892 79 N CB 0.553 38.918 38.487 -0.204 0.000 1.441 79 N HN 0.518 nan 8.380 nan 0.000 0.497 80 L N -0.010 120.937 121.223 -0.459 0.000 2.998 80 L HA 0.357 4.697 4.340 0.000 0.000 0.234 80 L C 0.118 176.907 176.870 -0.136 0.000 1.350 80 L CA -0.381 54.295 54.840 -0.273 0.000 1.202 80 L CB -0.562 41.433 42.059 -0.106 0.000 1.583 80 L HN 0.305 nan 8.230 nan 0.000 0.456 81 R N 0.772 121.209 120.500 -0.105 0.000 2.404 81 R HA 0.297 4.637 4.340 0.000 0.000 0.291 81 R C 0.516 176.811 176.300 -0.009 0.000 1.025 81 R CA -0.316 55.771 56.100 -0.022 0.000 0.991 81 R CB 1.228 31.544 30.300 0.026 0.000 1.053 81 R HN 0.205 nan 8.270 nan 0.000 0.479 82 T N -0.121 114.420 114.554 -0.022 0.000 2.855 82 T HA 0.145 4.495 4.350 0.000 0.000 0.314 82 T C -2.071 172.588 174.700 -0.069 0.000 1.077 82 T CA -0.920 61.157 62.100 -0.038 0.000 1.095 82 T CB -0.087 68.758 68.868 -0.039 0.000 0.987 82 T HN 0.413 nan 8.240 nan 0.000 0.546 83 P HA -0.159 nan 4.420 nan 0.000 0.021 83 P C -0.942 176.126 177.300 -0.387 0.000 0.603 83 P CA 0.521 63.468 63.100 -0.256 0.000 1.036 83 P CB -0.936 30.596 31.700 -0.280 0.000 1.899 84 F N 3.256 122.977 119.950 -0.383 0.000 2.410 84 F HA 0.476 5.003 4.527 0.000 0.000 0.348 84 F C 0.139 175.680 175.800 -0.432 0.000 1.106 84 F CA -0.391 57.426 58.000 -0.306 0.000 1.163 84 F CB 0.398 39.297 39.000 -0.170 0.000 1.129 84 F HN -0.027 nan 8.300 nan 0.000 0.516 85 F N 4.372 123.903 119.950 -0.698 0.000 2.371 85 F HA 0.267 4.794 4.527 0.000 0.000 0.363 85 F C 0.635 176.086 175.800 -0.582 0.000 1.122 85 F CA -0.475 57.236 58.000 -0.482 0.000 1.129 85 F CB 0.922 39.705 39.000 -0.360 0.000 1.173 85 F HN 0.328 nan 8.300 nan 0.000 0.489 86 T N 3.847 118.304 114.554 -0.163 0.000 2.832 86 T HA 0.381 4.731 4.350 0.000 0.000 0.296 86 T C -0.167 174.544 174.700 0.019 0.000 0.968 86 T CA -0.346 61.729 62.100 -0.041 0.000 1.107 86 T CB 0.869 69.665 68.868 -0.121 0.000 0.916 86 T HN 0.189 nan 8.240 nan 0.000 0.517 87 V N 3.570 123.516 119.914 0.053 0.000 2.398 87 V HA 0.791 4.911 4.120 0.000 0.000 0.286 87 V C 0.699 176.842 176.094 0.082 0.000 1.026 87 V CA -0.289 62.040 62.300 0.049 0.000 0.868 87 V CB 1.335 33.128 31.823 -0.050 0.000 0.982 87 V HN 1.054 nan 8.190 nan 0.000 0.443 88 G N 3.711 112.576 108.800 0.108 0.000 2.975 88 G HA2 0.708 4.668 3.960 0.000 0.000 0.291 88 G HA3 0.708 4.668 3.960 0.000 0.000 0.291 88 G C -2.094 172.829 174.900 0.039 0.000 1.334 88 G CA -0.693 44.459 45.100 0.088 0.000 0.843 88 G HN 0.423 nan 8.290 nan 0.000 0.548 89 L N 0.839 122.081 121.223 0.032 0.000 2.356 89 L HA 0.460 4.800 4.340 0.000 0.000 0.277 89 L C 0.387 177.266 176.870 0.014 0.000 0.996 89 L CA -0.767 54.083 54.840 0.017 0.000 0.822 89 L CB 1.353 43.422 42.059 0.016 0.000 1.256 89 L HN 0.700 nan 8.230 nan 0.000 0.413 90 N N 1.549 120.256 118.700 0.011 0.000 2.178 90 N HA -0.100 4.640 4.740 0.000 0.000 0.217 90 N C 0.501 176.018 175.510 0.011 0.000 1.342 90 N CA 0.697 53.753 53.050 0.009 0.000 0.884 90 N CB 0.527 39.023 38.487 0.015 0.000 1.105 90 N HN 0.650 nan 8.380 nan 0.000 0.444 91 E N -0.272 119.935 120.200 0.011 0.000 2.463 91 E HA 0.012 4.362 4.350 0.000 0.000 0.191 91 E C -0.245 176.362 176.600 0.011 0.000 1.083 91 E CA 0.499 56.905 56.400 0.010 0.000 0.872 91 E CB 0.107 29.812 29.700 0.008 0.000 0.966 91 E HN 0.397 nan 8.360 nan 0.000 0.491 92 K N 0.585 120.993 120.400 0.013 0.000 3.307 92 K HA 0.110 4.430 4.320 0.000 0.000 0.188 92 K C -0.740 175.870 176.600 0.017 0.000 1.063 92 K CA -0.299 55.997 56.287 0.014 0.000 0.949 92 K CB 0.722 33.230 32.500 0.014 0.000 0.707 92 K HN -0.162 nan 8.250 nan 0.000 0.441 93 K N 1.383 121.793 120.400 0.018 0.000 3.071 93 K HA -0.188 4.132 4.320 0.000 0.000 0.262 93 K C -1.053 175.559 176.600 0.021 0.000 0.977 93 K CA 0.936 57.235 56.287 0.020 0.000 0.721 93 K CB -1.212 31.301 32.500 0.023 0.000 1.293 93 K HN 0.412 nan 8.250 nan 0.000 0.475 94 D N -0.276 120.136 120.400 0.019 0.000 2.256 94 D HA 0.332 4.972 4.640 0.000 0.000 0.246 94 D C 0.806 177.116 176.300 0.016 0.000 1.042 94 D CA -0.224 53.788 54.000 0.021 0.000 0.841 94 D CB 1.381 42.195 40.800 0.023 0.000 1.223 94 D HN 0.249 nan 8.370 nan 0.000 0.470 95 G N 0.405 109.213 108.800 0.014 0.000 2.321 95 G HA2 0.322 4.282 3.960 0.000 0.000 0.237 95 G HA3 0.322 4.282 3.960 0.000 0.000 0.237 95 G C -0.264 174.645 174.900 0.015 0.000 1.282 95 G CA 0.090 45.190 45.100 0.001 0.000 0.886 95 G HN 0.306 nan 8.290 nan 0.000 0.528 96 V N 3.065 122.992 119.914 0.021 0.000 2.817 96 V HA 0.571 4.691 4.120 0.000 0.000 0.303 96 V C -1.100 175.064 176.094 0.117 0.000 1.151 96 V CA -0.608 61.725 62.300 0.054 0.000 0.929 96 V CB 2.342 34.179 31.823 0.024 0.000 1.030 96 V HN 0.692 nan 8.190 nan 0.000 0.427 97 V N 7.298 127.314 119.914 0.169 0.000 2.524 97 V HA 0.677 4.797 4.120 0.000 0.000 0.297 97 V C -0.816 175.507 176.094 0.382 0.000 1.035 97 V CA -0.466 61.978 62.300 0.239 0.000 0.867 97 V CB 1.674 33.539 31.823 0.071 0.000 1.004 97 V HN 1.098 nan 8.190 nan 0.000 0.426 98 H N 1.976 121.166 119.070 0.200 0.000 2.941 98 H HA 0.891 5.447 4.556 0.000 0.000 0.344 98 H C -0.920 174.558 175.328 0.250 0.000 1.235 98 H CA -1.011 55.197 56.048 0.267 0.000 1.149 98 H CB 2.249 32.149 29.762 0.230 0.000 1.885 98 H HN 0.459 nan 8.280 nan 0.000 0.558 99 T N 0.372 115.078 114.554 0.253 0.000 2.762 99 T HA 0.640 4.990 4.350 0.000 0.000 0.301 99 T C -0.741 174.106 174.700 0.244 0.000 1.299 99 T CA -1.136 60.997 62.100 0.055 0.000 1.005 99 T CB 2.399 71.133 68.868 -0.224 0.000 1.377 99 T HN 0.899 nan 8.240 nan 0.000 0.504 100 R N 0.205 120.801 120.500 0.159 0.000 2.668 100 R HA 0.879 5.219 4.340 0.000 0.000 0.272 100 R C -1.873 174.544 176.300 0.195 0.000 1.019 100 R CA -1.076 55.113 56.100 0.148 0.000 0.894 100 R CB 1.461 31.780 30.300 0.033 0.000 1.228 100 R HN 0.618 nan 8.270 nan 0.000 0.460 101 I N 1.002 121.610 120.570 0.064 0.000 2.710 101 I HA 0.351 4.521 4.170 0.000 0.000 0.290 101 I C -2.603 173.104 176.117 -0.683 0.000 1.318 101 I CA -2.525 58.613 61.300 -0.271 0.000 1.045 101 I CB 2.993 40.938 38.000 -0.092 0.000 1.307 101 I HN 0.477 nan 8.210 nan 0.000 0.424 102 P HA 0.074 nan 4.420 nan 0.000 0.272 102 P C 0.221 177.211 177.300 -0.517 0.000 1.223 102 P CA -0.316 62.012 63.100 -1.287 0.000 0.784 102 P CB 1.581 32.545 31.700 -1.228 0.000 0.923 103 L N 1.903 122.928 121.223 -0.330 0.000 2.341 103 L HA 0.097 4.437 4.340 0.000 0.000 0.214 103 L C 1.205 178.016 176.870 -0.097 0.000 1.115 103 L CA 0.568 55.333 54.840 -0.126 0.000 0.820 103 L CB -1.019 41.013 42.059 -0.046 0.000 0.944 103 L HN 0.306 nan 8.230 nan 0.000 0.452 104 L N 1.363 122.509 121.223 -0.129 0.000 2.615 104 L HA -0.029 4.311 4.340 0.000 0.000 0.271 104 L C 1.120 177.947 176.870 -0.072 0.000 1.183 104 L CA 0.792 55.585 54.840 -0.079 0.000 0.933 104 L CB -0.833 41.180 42.059 -0.076 0.000 1.199 104 L HN 0.519 nan 8.230 nan 0.000 0.487 105 N N 2.997 121.673 118.700 -0.039 0.000 2.754 105 N HA -0.251 4.489 4.740 0.000 0.000 0.248 105 N C -0.937 174.553 175.510 -0.034 0.000 1.093 105 N CA 0.612 53.643 53.050 -0.031 0.000 0.699 105 N CB -0.545 37.922 38.487 -0.033 0.000 1.016 105 N HN 0.537 nan 8.380 nan 0.000 0.552 106 L N 1.305 122.511 121.223 -0.028 0.000 2.343 106 L HA 0.473 4.813 4.340 0.000 0.000 0.278 106 L C -0.263 176.613 176.870 0.009 0.000 0.996 106 L CA -0.497 54.332 54.840 -0.019 0.000 0.831 106 L CB 1.473 43.512 42.059 -0.033 0.000 1.232 106 L HN 0.034 nan 8.230 nan 0.000 0.413 107 D N 1.684 122.089 120.400 0.007 0.000 2.358 107 D HA 0.129 4.769 4.640 0.000 0.000 0.244 107 D C 1.252 177.562 176.300 0.017 0.000 1.163 107 D CA 0.136 54.143 54.000 0.012 0.000 0.945 107 D CB 1.046 41.847 40.800 0.002 0.000 1.152 107 D HN 0.661 nan 8.370 nan 0.000 0.451 108 N N 1.450 120.153 118.700 0.006 0.000 2.223 108 N HA -0.155 4.585 4.740 0.000 0.000 0.185 108 N C 1.630 177.130 175.510 -0.017 0.000 1.016 108 N CA 0.934 53.977 53.050 -0.012 0.000 0.863 108 N CB -0.453 38.006 38.487 -0.047 0.000 0.983 108 N HN 0.232 nan 8.380 nan 0.000 0.429 109 V N 1.120 121.026 119.914 -0.014 0.000 2.332 109 V HA -0.172 3.948 4.120 0.000 0.000 0.248 109 V C 1.735 177.825 176.094 -0.007 0.000 1.055 109 V CA 1.437 63.729 62.300 -0.014 0.000 1.038 109 V CB -0.693 31.123 31.823 -0.012 0.000 0.651 109 V HN 0.436 nan 8.190 nan 0.000 0.450 113 R N 0.803 121.308 120.500 0.007 0.000 2.094 113 R HA -0.084 4.257 4.340 0.000 0.000 0.239 113 R C 2.113 178.404 176.300 -0.015 0.000 1.137 113 R CA 2.150 58.252 56.100 0.003 0.000 0.943 113 R CB -0.533 29.764 30.300 -0.004 0.000 0.850 113 R HN -0.029 nan 8.270 nan 0.000 0.433 114 V N 1.005 120.882 119.914 -0.063 0.000 2.282 114 V HA -0.294 3.826 4.120 0.000 0.000 0.249 114 V C 1.988 177.958 176.094 -0.207 0.000 1.057 114 V CA 2.051 64.275 62.300 -0.128 0.000 1.032 114 V CB -0.583 31.052 31.823 -0.313 0.000 0.645 114 V HN 0.229 nan 8.190 nan 0.000 0.447 115 F N 1.065 120.722 119.950 -0.489 0.000 2.026 115 F HA -0.207 4.320 4.527 0.000 0.000 0.296 115 F C 2.595 178.269 175.800 -0.210 0.000 1.133 115 F CA 2.267 60.022 58.000 -0.409 0.000 1.188 115 F CB -0.396 38.470 39.000 -0.224 0.000 0.968 115 F HN 0.107 nan 8.300 nan 0.000 0.476 116 E N 0.719 120.942 120.200 0.038 0.000 2.065 116 E HA -0.297 4.053 4.350 0.000 0.000 0.201 116 E C 2.382 178.882 176.600 -0.167 0.000 1.016 116 E CA 1.426 57.803 56.400 -0.039 0.000 0.818 116 E CB -1.179 28.551 29.700 0.050 0.000 0.749 116 E HN 0.516 nan 8.360 nan 0.000 0.453 117 A N 1.329 124.069 122.820 -0.134 0.000 1.917 117 A HA -0.217 4.103 4.320 0.000 0.000 0.219 117 A C 2.276 179.569 177.584 -0.484 0.000 1.182 117 A CA 1.796 53.715 52.037 -0.197 0.000 0.633 117 A CB -0.717 18.268 19.000 -0.024 0.000 0.819 117 A HN 0.270 nan 8.150 nan 0.000 0.448 118 L N -0.555 120.352 121.223 -0.527 0.000 2.046 118 L HA -0.096 4.244 4.340 0.000 0.000 0.208 118 L C 2.244 178.799 176.870 -0.525 0.000 1.077 118 L CA 1.596 55.996 54.840 -0.733 0.000 0.747 118 L CB -0.542 41.343 42.059 -0.291 0.000 0.896 118 L HN 0.446 nan 8.230 nan 0.000 0.432 119 L N -0.476 120.469 121.223 -0.464 0.000 1.955 119 L HA -0.283 4.057 4.340 0.000 0.000 0.213 119 L C 2.452 179.177 176.870 -0.243 0.000 1.072 119 L CA 1.867 56.504 54.840 -0.338 0.000 0.755 119 L CB -0.620 41.270 42.059 -0.282 0.000 0.888 119 L HN 0.425 nan 8.230 nan 0.000 0.432 120 N N 0.047 118.614 118.700 -0.220 0.000 2.060 120 N HA -0.276 4.464 4.740 0.000 0.000 0.195 120 N C 1.749 177.139 175.510 -0.201 0.000 1.028 120 N CA 1.743 54.691 53.050 -0.171 0.000 0.861 120 N CB -0.567 37.829 38.487 -0.151 0.000 1.029 120 N HN 0.236 nan 8.380 nan 0.000 0.428 121 L N 1.394 122.428 121.223 -0.315 0.000 2.042 121 L HA -0.109 4.231 4.340 0.000 0.000 0.210 121 L C 2.191 178.926 176.870 -0.226 0.000 1.076 121 L CA 1.511 56.160 54.840 -0.318 0.000 0.749 121 L CB -0.582 41.148 42.059 -0.549 0.000 0.893 121 L HN 0.012 nan 8.230 nan 0.000 0.432 122 S N -0.211 115.352 115.700 -0.228 0.000 2.382 122 S HA -0.105 4.365 4.470 0.000 0.000 0.228 122 S C 1.849 176.399 174.600 -0.084 0.000 1.027 122 S CA 0.965 59.082 58.200 -0.138 0.000 0.991 122 S CB -0.964 62.160 63.200 -0.126 0.000 0.823 122 S HN 0.731 nan 8.310 nan 0.000 0.469 123 G N 1.825 110.571 108.800 -0.090 0.000 2.524 123 G HA2 -0.216 3.744 3.960 0.000 0.000 0.215 123 G HA3 -0.216 3.744 3.960 0.000 0.000 0.215 123 G C 1.165 176.047 174.900 -0.030 0.000 1.239 123 G CA 0.848 45.918 45.100 -0.050 0.000 0.798 123 G HN 0.544 nan 8.290 nan 0.000 0.557 124 E N -0.094 120.080 120.200 -0.043 0.000 2.114 124 E HA -0.165 4.185 4.350 0.000 0.000 0.199 124 E C 2.646 179.266 176.600 0.033 0.000 1.008 124 E CA 1.329 57.720 56.400 -0.015 0.000 0.810 124 E CB -0.308 29.370 29.700 -0.035 0.000 0.739 124 E HN 0.287 nan 8.360 nan 0.000 0.456 125 V N 1.114 121.039 119.914 0.018 0.000 2.427 125 V HA -0.236 3.885 4.120 0.000 0.000 0.248 125 V C 2.323 178.500 176.094 0.138 0.000 1.051 125 V CA 1.745 64.091 62.300 0.078 0.000 1.048 125 V CB -0.358 31.437 31.823 -0.047 0.000 0.666 125 V HN 0.182 nan 8.190 nan 0.000 0.456 126 K N 0.534 120.972 120.400 0.064 0.000 2.025 126 K HA -0.112 4.208 4.320 0.000 0.000 0.207 126 K C 1.321 177.971 176.600 0.084 0.000 1.049 126 K CA 1.217 57.545 56.287 0.070 0.000 0.933 126 K CB -0.044 32.474 32.500 0.030 0.000 0.714 126 K HN 0.288 nan 8.250 nan 0.000 0.438 127 K N 0.638 121.072 120.400 0.057 0.000 3.216 127 K HA 0.035 4.356 4.320 0.000 0.000 0.277 127 K C -0.243 176.378 176.600 0.035 0.000 1.246 127 K CA 0.149 56.459 56.287 0.037 0.000 1.227 127 K CB 0.577 33.086 32.500 0.015 0.000 1.487 127 K HN 0.194 nan 8.250 nan 0.000 0.341 128 T N -1.365 113.229 114.554 0.066 0.000 3.680 128 T HA 0.070 4.420 4.350 0.000 0.000 0.299 128 T C 0.437 175.034 174.700 -0.171 0.000 0.922 128 T CA -0.162 61.917 62.100 -0.035 0.000 1.100 128 T CB -0.080 68.819 68.868 0.052 0.000 1.149 128 T HN 0.151 nan 8.240 nan 0.000 0.507 129 F N 2.097 122.046 119.950 -0.003 0.000 2.678 129 F HA 0.562 5.089 4.527 0.000 0.000 0.305 129 F C 1.632 177.434 175.800 0.004 0.000 1.090 129 F CA 0.045 58.047 58.000 0.003 0.000 1.272 129 F CB 0.045 39.048 39.000 0.006 0.000 1.060 129 F HN 0.402 nan 8.300 nan 0.000 0.576 130 G N 0.000 108.891 108.800 0.151 0.000 5.446 130 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 130 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 130 G CA 0.000 45.154 45.100 0.091 0.000 0.502 130 G HN 0.000 nan 8.290 nan 0.000 0.925