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 2q00_1_A DATA FIRST_RESID 2 DATA SEQUENCE SISTSAEVYY EEAEEFLSKG DLVQACEKYY KAAEEAIKLL VIENNLKEIT DATA SEQUENCE NNVKXXGRWK SENLFKASKL LRSNNTEIPI LWKSAWTLHV EGFHELSLNE DATA SEQUENCE KEVKKLKEDV RKLVIFAVNS LE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.593 174.600 -0.012 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 I N 2.816 123.378 120.570 -0.013 0.000 2.498 3 I HA 0.623 4.794 4.170 0.000 0.000 0.290 3 I C -0.708 175.397 176.117 -0.019 0.000 1.032 3 I CA -0.447 60.843 61.300 -0.017 0.000 1.073 3 I CB 2.105 40.095 38.000 -0.017 0.000 1.251 3 I HN 0.206 nan 8.210 nan 0.000 0.426 4 S N 4.367 120.053 115.700 -0.024 0.000 2.563 4 S HA 0.101 4.571 4.470 0.000 0.000 0.284 4 S C 0.267 174.850 174.600 -0.030 0.000 1.331 4 S CA -0.215 57.969 58.200 -0.026 0.000 1.047 4 S CB 0.471 63.652 63.200 -0.031 0.000 0.859 4 S HN 0.747 nan 8.310 nan 0.000 0.514 5 T N -0.522 114.018 114.554 -0.024 0.000 2.874 5 T HA 0.289 4.639 4.350 0.000 0.000 0.281 5 T C 1.553 176.233 174.700 -0.034 0.000 0.994 5 T CA -0.328 61.759 62.100 -0.022 0.000 1.015 5 T CB 0.932 69.794 68.868 -0.010 0.000 1.028 5 T HN 0.551 nan 8.240 nan 0.000 0.523 6 S N 0.746 116.425 115.700 -0.034 0.000 2.399 6 S HA -0.089 4.382 4.470 0.000 0.000 0.231 6 S C 2.359 176.970 174.600 0.019 0.000 1.022 6 S CA 0.621 58.782 58.200 -0.065 0.000 0.983 6 S CB -1.178 62.009 63.200 -0.021 0.000 0.803 6 S HN 1.004 nan 8.310 nan 0.000 0.480 7 A N 2.227 125.087 122.820 0.066 0.000 1.858 7 A HA -0.130 4.190 4.320 0.000 0.000 0.216 7 A C 2.177 179.836 177.584 0.124 0.000 1.190 7 A CA 1.628 53.736 52.037 0.117 0.000 0.617 7 A CB -0.873 18.157 19.000 0.051 0.000 0.827 7 A HN 0.641 nan 8.150 nan 0.000 0.443 8 E N -0.446 119.787 120.200 0.055 0.000 2.118 8 E HA -0.127 4.224 4.350 0.000 0.000 0.195 8 E C 1.952 178.600 176.600 0.080 0.000 0.992 8 E CA 1.278 57.714 56.400 0.059 0.000 0.804 8 E CB -0.264 29.442 29.700 0.010 0.000 0.741 8 E HN 0.424 nan 8.360 nan 0.000 0.458 9 V N 0.395 120.306 119.914 -0.004 0.000 2.307 9 V HA -0.245 3.875 4.120 0.000 0.000 0.245 9 V C 1.827 177.883 176.094 -0.063 0.000 1.045 9 V CA 1.602 63.853 62.300 -0.083 0.000 1.024 9 V CB -0.580 31.117 31.823 -0.210 0.000 0.651 9 V HN 0.242 nan 8.190 nan 0.000 0.449 10 Y N -0.931 119.372 120.300 0.005 0.000 2.181 10 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 10 Y C 2.426 178.302 175.900 -0.039 0.000 1.146 10 Y CA 1.664 59.751 58.100 -0.022 0.000 1.164 10 Y CB -0.856 37.591 38.460 -0.021 0.000 0.982 10 Y HN 0.286 nan 8.280 nan 0.000 0.515 11 Y N 0.772 121.125 120.300 0.088 0.000 2.097 11 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 11 Y C 2.585 178.455 175.900 -0.050 0.000 1.152 11 Y CA 2.684 60.800 58.100 0.028 0.000 1.136 11 Y CB -0.776 37.739 38.460 0.090 0.000 0.975 11 Y HN 0.230 nan 8.280 nan 0.000 0.498 12 E N 0.568 120.811 120.200 0.073 0.000 2.085 12 E HA -0.262 4.088 4.350 0.000 0.000 0.194 12 E C 1.836 178.341 176.600 -0.158 0.000 0.994 12 E CA 1.819 58.199 56.400 -0.034 0.000 0.801 12 E CB -0.900 28.802 29.700 0.002 0.000 0.743 12 E HN 0.802 nan 8.360 nan 0.000 0.453 13 E N -0.170 119.945 120.200 -0.141 0.000 2.150 13 E HA 0.028 4.378 4.350 0.000 0.000 0.193 13 E C 2.483 178.964 176.600 -0.198 0.000 0.985 13 E CA 0.707 56.994 56.400 -0.188 0.000 0.814 13 E CB -0.158 29.503 29.700 -0.065 0.000 0.752 13 E HN 0.548 nan 8.360 nan 0.000 0.466 14 A N 1.813 124.442 122.820 -0.319 0.000 1.898 14 A HA -0.200 4.120 4.320 0.000 0.000 0.216 14 A C 2.023 179.281 177.584 -0.544 0.000 1.181 14 A CA 1.103 52.757 52.037 -0.639 0.000 0.620 14 A CB -0.245 17.708 19.000 -1.745 0.000 0.819 14 A HN 0.064 nan 8.150 nan 0.000 0.442 15 E N 0.217 120.113 120.200 -0.506 0.000 2.085 15 E HA -0.228 4.123 4.350 0.000 0.000 0.194 15 E C 1.908 178.428 176.600 -0.133 0.000 0.994 15 E CA 1.525 57.790 56.400 -0.226 0.000 0.801 15 E CB -0.382 29.198 29.700 -0.200 0.000 0.743 15 E HN 0.765 nan 8.360 nan 0.000 0.453 16 E N -0.153 119.926 120.200 -0.202 0.000 2.038 16 E HA -0.167 4.184 4.350 0.000 0.000 0.195 16 E C 2.031 178.526 176.600 -0.175 0.000 1.000 16 E CA 0.957 57.221 56.400 -0.227 0.000 0.803 16 E CB -0.248 29.225 29.700 -0.377 0.000 0.750 16 E HN 0.164 nan 8.360 nan 0.000 0.448 17 F N 1.041 120.931 119.950 -0.100 0.000 2.126 17 F HA -0.191 4.336 4.527 0.000 0.000 0.299 17 F C 2.288 178.067 175.800 -0.036 0.000 1.096 17 F CA 0.914 58.873 58.000 -0.068 0.000 1.255 17 F CB -0.568 38.379 39.000 -0.088 0.000 0.997 17 F HN 0.047 nan 8.300 nan 0.000 0.479 18 L N -0.824 120.496 121.223 0.161 0.000 1.989 18 L HA -0.268 4.072 4.340 0.000 0.000 0.211 18 L C 2.476 179.394 176.870 0.080 0.000 1.071 18 L CA 1.631 56.549 54.840 0.131 0.000 0.749 18 L CB -0.569 41.584 42.059 0.158 0.000 0.890 18 L HN 0.054 nan 8.230 nan 0.000 0.431 19 S N -0.295 115.431 115.700 0.043 0.000 2.419 19 S HA -0.198 4.273 4.470 0.000 0.000 0.235 19 S C 1.546 176.161 174.600 0.024 0.000 1.019 19 S CA 1.366 59.578 58.200 0.021 0.000 0.982 19 S CB -0.136 63.058 63.200 -0.009 0.000 0.789 19 S HN 0.425 nan 8.310 nan 0.000 0.490 20 K N 0.097 120.521 120.400 0.040 0.000 2.387 20 K HA 0.269 4.589 4.320 0.000 0.000 0.198 20 K C 1.165 177.804 176.600 0.064 0.000 1.022 20 K CA 0.406 56.721 56.287 0.046 0.000 1.128 20 K CB 0.389 32.919 32.500 0.050 0.000 0.853 20 K HN 0.356 nan 8.250 nan 0.000 0.523 21 G N 2.028 110.869 108.800 0.068 0.000 2.162 21 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 21 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 21 G C -0.167 174.774 174.900 0.068 0.000 0.976 21 G CA 0.242 45.378 45.100 0.059 0.000 0.655 21 G HN 0.408 nan 8.290 nan 0.000 0.533 22 D N 0.886 121.351 120.400 0.108 0.000 2.558 22 D HA 0.366 5.006 4.640 0.000 0.000 0.221 22 D C 2.023 178.346 176.300 0.038 0.000 1.143 22 D CA -0.303 53.743 54.000 0.075 0.000 1.010 22 D CB -0.286 40.598 40.800 0.139 0.000 1.068 22 D HN 0.347 nan 8.370 nan 0.000 0.511 23 L N 1.765 123.007 121.223 0.032 0.000 2.083 23 L HA -0.183 4.157 4.340 0.000 0.000 0.209 23 L C 2.450 179.331 176.870 0.019 0.000 1.083 23 L CA 0.659 55.523 54.840 0.039 0.000 0.752 23 L CB -0.254 41.823 42.059 0.029 0.000 0.899 23 L HN 0.225 nan 8.230 nan 0.000 0.433 24 V N -0.804 119.105 119.914 -0.008 0.000 2.295 24 V HA -0.280 3.841 4.120 0.000 0.000 0.246 24 V C 2.570 178.683 176.094 0.031 0.000 1.049 24 V CA 1.606 63.925 62.300 0.032 0.000 1.024 24 V CB -0.545 31.275 31.823 -0.005 0.000 0.648 24 V HN 0.468 nan 8.190 nan 0.000 0.447 25 Q N -0.330 119.345 119.800 -0.208 0.000 2.049 25 Q HA -0.089 4.252 4.340 0.000 0.000 0.198 25 Q C 2.494 178.221 176.000 -0.455 0.000 0.971 25 Q CA 1.800 57.266 55.803 -0.563 0.000 0.833 25 Q CB -0.586 27.310 28.738 -1.404 0.000 0.896 25 Q HN 0.637 nan 8.270 nan 0.000 0.434 26 A N 0.596 123.282 122.820 -0.224 0.000 1.865 26 A HA -0.226 4.094 4.320 0.000 0.000 0.217 26 A C 2.585 180.188 177.584 0.031 0.000 1.191 26 A CA 1.711 53.716 52.037 -0.053 0.000 0.623 26 A CB -1.161 17.920 19.000 0.135 0.000 0.826 26 A HN 0.485 nan 8.150 nan 0.000 0.444 27 C N -1.039 118.341 119.300 0.134 0.000 2.398 27 C HA -0.126 4.335 4.460 0.000 0.000 0.276 27 C C 2.745 177.769 174.990 0.056 0.000 1.222 27 C CA 1.572 60.694 59.018 0.175 0.000 1.746 27 C CB -1.142 26.657 27.740 0.097 0.000 2.039 27 C HN 0.757 nan 8.230 nan 0.000 0.470 28 E N 1.116 121.225 120.200 -0.153 0.000 2.110 28 E HA -0.161 4.190 4.350 0.000 0.000 0.193 28 E C 1.977 178.424 176.600 -0.256 0.000 0.988 28 E CA 1.517 57.689 56.400 -0.379 0.000 0.804 28 E CB -0.175 28.916 29.700 -1.016 0.000 0.745 28 E HN 0.441 nan 8.360 nan 0.000 0.458 29 K N -1.016 119.256 120.400 -0.213 0.000 2.103 29 K HA -0.045 4.276 4.320 0.000 0.000 0.204 29 K C 1.919 178.439 176.600 -0.135 0.000 1.052 29 K CA 0.935 57.120 56.287 -0.170 0.000 0.945 29 K CB -0.415 32.045 32.500 -0.066 0.000 0.722 29 K HN 0.186 nan 8.250 nan 0.000 0.443 30 Y N -1.064 119.222 120.300 -0.025 0.000 2.224 30 Y HA -0.216 4.335 4.550 0.000 0.000 0.289 30 Y C 2.150 178.057 175.900 0.012 0.000 1.146 30 Y CA 1.296 59.410 58.100 0.023 0.000 1.182 30 Y CB -0.551 37.921 38.460 0.020 0.000 0.983 30 Y HN 0.124 nan 8.280 nan 0.000 0.524 31 Y N 0.987 121.279 120.300 -0.014 0.000 2.163 31 Y HA -0.188 4.363 4.550 0.000 0.000 0.288 31 Y C 2.142 177.926 175.900 -0.193 0.000 1.136 31 Y CA 1.564 59.581 58.100 -0.139 0.000 1.147 31 Y CB -0.392 37.918 38.460 -0.251 0.000 0.987 31 Y HN -0.045 nan 8.280 nan 0.000 0.509 32 K N -0.121 120.026 120.400 -0.421 0.000 2.103 32 K HA -0.171 4.149 4.320 0.000 0.000 0.207 32 K C 2.304 178.574 176.600 -0.550 0.000 1.048 32 K CA 1.094 56.940 56.287 -0.735 0.000 0.930 32 K CB -0.373 31.367 32.500 -1.266 0.000 0.716 32 K HN 0.406 nan 8.250 nan 0.000 0.444 33 A N 1.463 124.146 122.820 -0.228 0.000 1.902 33 A HA -0.137 4.184 4.320 0.000 0.000 0.217 33 A C 2.351 179.950 177.584 0.024 0.000 1.181 33 A CA 1.879 53.962 52.037 0.077 0.000 0.623 33 A CB -0.609 18.553 19.000 0.271 0.000 0.818 33 A HN 0.343 nan 8.150 nan 0.000 0.443 34 A N -0.419 122.389 122.820 -0.021 0.000 1.898 34 A HA -0.148 4.172 4.320 0.000 0.000 0.216 34 A C 2.027 179.632 177.584 0.036 0.000 1.181 34 A CA 1.725 53.797 52.037 0.057 0.000 0.620 34 A CB -0.534 18.509 19.000 0.072 0.000 0.819 34 A HN 0.673 nan 8.150 nan 0.000 0.442 35 E N -0.239 119.847 120.200 -0.190 0.000 2.058 35 E HA -0.232 4.118 4.350 0.000 0.000 0.194 35 E C 1.766 178.169 176.600 -0.329 0.000 0.997 35 E CA 1.386 57.613 56.400 -0.288 0.000 0.801 35 E CB -0.092 29.335 29.700 -0.455 0.000 0.746 35 E HN 0.540 nan 8.360 nan 0.000 0.450 36 E N 0.218 120.281 120.200 -0.227 0.000 2.110 36 E HA -0.172 4.178 4.350 0.000 0.000 0.193 36 E C 1.955 178.478 176.600 -0.128 0.000 0.988 36 E CA 0.972 57.276 56.400 -0.160 0.000 0.804 36 E CB -0.296 29.410 29.700 0.011 0.000 0.745 36 E HN 0.392 nan 8.360 nan 0.000 0.458 37 A N 1.530 124.307 122.820 -0.072 0.000 1.902 37 A HA -0.154 4.166 4.320 0.000 0.000 0.217 37 A C 2.204 179.742 177.584 -0.076 0.000 1.181 37 A CA 1.021 53.039 52.037 -0.032 0.000 0.623 37 A CB -0.377 18.641 19.000 0.031 0.000 0.818 37 A HN 0.111 nan 8.150 nan 0.000 0.443 38 I N 0.020 120.497 120.570 -0.156 0.000 2.202 38 I HA -0.213 3.957 4.170 0.000 0.000 0.242 38 I C 2.265 178.234 176.117 -0.246 0.000 1.091 38 I CA 1.620 62.781 61.300 -0.232 0.000 1.368 38 I CB -1.303 36.436 38.000 -0.434 0.000 1.058 38 I HN 0.372 nan 8.210 nan 0.000 0.410 39 K N 0.405 120.556 120.400 -0.414 0.000 2.032 39 K HA -0.222 4.098 4.320 0.000 0.000 0.209 39 K C 2.096 178.635 176.600 -0.102 0.000 1.048 39 K CA 1.255 57.298 56.287 -0.408 0.000 0.927 39 K CB -0.466 31.668 32.500 -0.610 0.000 0.712 39 K HN 0.094 nan 8.250 nan 0.000 0.441 40 L N 1.530 122.696 121.223 -0.096 0.000 2.042 40 L HA -0.173 4.167 4.340 0.000 0.000 0.210 40 L C 1.950 178.815 176.870 -0.008 0.000 1.076 40 L CA 1.569 56.391 54.840 -0.029 0.000 0.749 40 L CB -0.326 41.718 42.059 -0.024 0.000 0.893 40 L HN 0.158 nan 8.230 nan 0.000 0.432 41 L N -2.193 119.017 121.223 -0.021 0.000 2.141 41 L HA -0.165 4.176 4.340 0.000 0.000 0.209 41 L C 2.356 179.228 176.870 0.004 0.000 1.094 41 L CA 0.606 55.440 54.840 -0.009 0.000 0.763 41 L CB -0.477 41.569 42.059 -0.021 0.000 0.908 41 L HN 0.093 nan 8.230 nan 0.000 0.437 42 V N -0.093 119.835 119.914 0.023 0.000 2.307 42 V HA -0.277 3.843 4.120 0.000 0.000 0.245 42 V C 2.425 178.560 176.094 0.069 0.000 1.045 42 V CA 1.381 63.724 62.300 0.071 0.000 1.024 42 V CB -0.311 31.633 31.823 0.201 0.000 0.651 42 V HN 0.255 nan 8.190 nan 0.000 0.449 43 I N -0.052 120.565 120.570 0.080 0.000 2.163 43 I HA -0.166 4.004 4.170 0.000 0.000 0.243 43 I C 2.641 178.779 176.117 0.034 0.000 1.085 43 I CA 1.594 62.932 61.300 0.064 0.000 1.347 43 I CB -1.290 36.748 38.000 0.064 0.000 1.044 43 I HN 0.374 nan 8.210 nan 0.000 0.408 44 E N 0.900 121.115 120.200 0.024 0.000 2.028 44 E HA -0.190 4.160 4.350 0.000 0.000 0.191 44 E C 1.863 178.468 176.600 0.009 0.000 0.988 44 E CA 1.169 57.578 56.400 0.014 0.000 0.799 44 E CB -0.646 29.061 29.700 0.011 0.000 0.755 44 E HN 0.491 nan 8.360 nan 0.000 0.447 45 N N 1.379 120.082 118.700 0.005 0.000 2.573 45 N HA -0.090 4.651 4.740 0.000 0.000 0.187 45 N C -0.217 175.294 175.510 0.001 0.000 1.107 45 N CA 0.228 53.277 53.050 -0.002 0.000 0.918 45 N CB -0.155 38.325 38.487 -0.010 0.000 0.966 45 N HN 0.105 nan 8.380 nan 0.000 0.448 46 N N 0.218 118.924 118.700 0.009 0.000 2.573 46 N HA -0.192 4.548 4.740 0.000 0.000 0.280 46 N C -1.491 174.020 175.510 0.002 0.000 1.187 46 N CA 0.302 53.357 53.050 0.008 0.000 0.717 46 N CB -0.914 37.575 38.487 0.003 0.000 0.899 46 N HN 0.051 nan 8.380 nan 0.000 0.546 47 L N 2.207 123.433 121.223 0.006 0.000 2.494 47 L HA 0.260 4.601 4.340 0.000 0.000 0.251 47 L C 1.787 178.645 176.870 -0.020 0.000 1.119 47 L CA 0.450 55.287 54.840 -0.006 0.000 1.026 47 L CB 0.576 42.635 42.059 -0.001 0.000 1.370 47 L HN 0.500 nan 8.230 nan 0.000 0.426 48 K N 1.545 121.930 120.400 -0.025 0.000 2.127 48 K HA -0.240 4.080 4.320 0.000 0.000 0.208 48 K C 1.695 178.261 176.600 -0.056 0.000 1.047 48 K CA 2.161 58.425 56.287 -0.038 0.000 0.927 48 K CB -0.746 31.735 32.500 -0.030 0.000 0.716 48 K HN 0.651 nan 8.250 nan 0.000 0.450 49 E N 0.094 120.266 120.200 -0.047 0.000 2.068 49 E HA -0.205 4.145 4.350 0.000 0.000 0.207 49 E C 2.011 178.564 176.600 -0.078 0.000 1.032 49 E CA 1.867 58.235 56.400 -0.053 0.000 0.839 49 E CB -0.318 29.358 29.700 -0.039 0.000 0.758 49 E HN 0.662 nan 8.360 nan 0.000 0.457 50 I N 0.813 121.330 120.570 -0.088 0.000 2.500 50 I HA -0.180 3.991 4.170 0.000 0.000 0.252 50 I C 1.905 177.865 176.117 -0.262 0.000 1.142 50 I CA 1.510 62.725 61.300 -0.142 0.000 1.451 50 I CB -0.214 37.729 38.000 -0.095 0.000 1.093 50 I HN 0.245 nan 8.210 nan 0.000 0.430 51 T N -0.755 113.664 114.554 -0.225 0.000 2.833 51 T HA -0.105 4.245 4.350 0.000 0.000 0.269 51 T C 1.628 176.187 174.700 -0.235 0.000 1.054 51 T CA 1.237 63.168 62.100 -0.282 0.000 1.135 51 T CB -0.571 68.214 68.868 -0.138 0.000 0.869 51 T HN 0.345 nan 8.240 nan 0.000 0.466 52 N N 1.775 120.379 118.700 -0.160 0.000 2.216 52 N HA -0.037 4.703 4.740 0.000 0.000 0.183 52 N C 1.763 177.186 175.510 -0.144 0.000 1.017 52 N CA 0.655 53.630 53.050 -0.124 0.000 0.861 52 N CB -0.624 37.812 38.487 -0.085 0.000 0.986 52 N HN 0.387 nan 8.380 nan 0.000 0.428 53 N N 1.296 119.896 118.700 -0.167 0.000 2.573 53 N HA -0.065 4.675 4.740 0.000 0.000 0.187 53 N C -0.462 174.917 175.510 -0.219 0.000 1.107 53 N CA 0.073 53.027 53.050 -0.160 0.000 0.918 53 N CB 0.233 38.633 38.487 -0.144 0.000 0.966 53 N HN -0.056 nan 8.380 nan 0.000 0.448 54 V N 1.501 121.225 119.914 -0.316 0.000 2.439 54 V HA 0.405 4.525 4.120 0.000 0.000 0.271 54 V C 0.738 176.704 176.094 -0.213 0.000 1.040 54 V CA 0.155 62.219 62.300 -0.393 0.000 1.002 54 V CB 0.558 32.032 31.823 -0.582 0.000 1.000 54 V HN 0.361 nan 8.190 nan 0.000 0.477 59 R N -0.416 120.197 120.500 0.190 0.000 2.528 59 R HA 0.471 4.812 4.340 0.000 0.000 0.271 59 R C -0.603 175.936 176.300 0.398 0.000 1.056 59 R CA -0.417 55.801 56.100 0.197 0.000 1.117 59 R CB 0.856 31.226 30.300 0.117 0.000 1.085 59 R HN 0.415 nan 8.270 nan 0.000 0.530 60 W N 0.902 122.230 121.300 0.045 0.000 2.298 60 W HA 0.345 5.005 4.660 0.000 0.000 0.358 60 W C 0.223 176.799 176.519 0.095 0.000 1.241 60 W CA -1.060 56.313 57.345 0.047 0.000 1.385 60 W CB 0.094 29.556 29.460 0.005 0.000 1.225 60 W HN 0.234 nan 8.180 nan 0.000 0.654 61 K N 0.750 121.353 120.400 0.338 0.000 2.322 61 K HA 0.127 4.447 4.320 0.000 0.000 0.283 61 K C 1.175 177.960 176.600 0.308 0.000 1.042 61 K CA -0.088 56.359 56.287 0.266 0.000 0.958 61 K CB 0.924 33.524 32.500 0.168 0.000 0.984 61 K HN 0.300 nan 8.250 nan 0.000 0.473 62 S N 2.608 118.529 115.700 0.369 0.000 2.392 62 S HA -0.215 4.255 4.470 0.000 0.000 0.232 62 S C 1.373 176.205 174.600 0.387 0.000 1.041 62 S CA 1.601 60.064 58.200 0.439 0.000 1.026 62 S CB -0.190 63.334 63.200 0.539 0.000 0.845 62 S HN 0.586 nan 8.310 nan 0.000 0.465 63 E N 1.516 121.888 120.200 0.286 0.000 2.153 63 E HA -0.036 4.314 4.350 0.000 0.000 0.194 63 E C 1.956 178.655 176.600 0.166 0.000 0.988 63 E CA 0.657 57.188 56.400 0.219 0.000 0.811 63 E CB -0.201 29.560 29.700 0.103 0.000 0.746 63 E HN 0.390 nan 8.360 nan 0.000 0.466 64 N N 0.129 118.915 118.700 0.142 0.000 2.106 64 N HA -0.115 4.625 4.740 0.000 0.000 0.188 64 N C 1.555 177.106 175.510 0.068 0.000 1.029 64 N CA 0.837 53.947 53.050 0.101 0.000 0.848 64 N CB -0.072 38.492 38.487 0.128 0.000 1.007 64 N HN 0.120 nan 8.380 nan 0.000 0.423 65 L N 0.345 121.569 121.223 0.001 0.000 2.017 65 L HA -0.112 4.228 4.340 0.000 0.000 0.208 65 L C 2.228 178.688 176.870 -0.684 0.000 1.073 65 L CA 1.345 55.905 54.840 -0.467 0.000 0.745 65 L CB -1.627 39.978 42.059 -0.757 0.000 0.894 65 L HN 0.047 nan 8.230 nan 0.000 0.432 66 F N 0.732 120.479 119.950 -0.338 0.000 2.095 66 F HA -0.222 4.305 4.527 0.000 0.000 0.298 66 F C 2.579 178.273 175.800 -0.176 0.000 1.104 66 F CA 1.468 59.333 58.000 -0.224 0.000 1.232 66 F CB -0.476 38.487 39.000 -0.062 0.000 0.987 66 F HN 0.067 nan 8.300 nan 0.000 0.475 67 K N -0.050 120.392 120.400 0.071 0.000 2.009 67 K HA -0.215 4.105 4.320 0.000 0.000 0.210 67 K C 2.335 178.914 176.600 -0.034 0.000 1.049 67 K CA 1.401 57.700 56.287 0.020 0.000 0.929 67 K CB -0.707 31.800 32.500 0.011 0.000 0.714 67 K HN 0.253 nan 8.250 nan 0.000 0.440 68 A N 1.727 124.501 122.820 -0.077 0.000 1.892 68 A HA -0.248 4.072 4.320 0.000 0.000 0.218 68 A C 2.296 179.797 177.584 -0.138 0.000 1.188 68 A CA 2.584 54.566 52.037 -0.092 0.000 0.631 68 A CB -0.896 18.053 19.000 -0.085 0.000 0.822 68 A HN 0.475 nan 8.150 nan 0.000 0.447 69 S N -0.110 115.441 115.700 -0.248 0.000 2.368 69 S HA -0.140 4.330 4.470 0.000 0.000 0.225 69 S C 2.145 176.718 174.600 -0.045 0.000 1.030 69 S CA 2.211 60.305 58.200 -0.176 0.000 0.999 69 S CB -0.838 62.216 63.200 -0.244 0.000 0.844 69 S HN 0.857 nan 8.310 nan 0.000 0.459 70 K N 1.638 122.031 120.400 -0.011 0.000 1.973 70 K HA 0.111 4.431 4.320 0.000 0.000 0.212 70 K C 2.172 178.769 176.600 -0.006 0.000 1.047 70 K CA 1.675 57.973 56.287 0.019 0.000 0.937 70 K CB -1.774 30.746 32.500 0.033 0.000 0.721 70 K HN 0.316 nan 8.250 nan 0.000 0.440 71 L N 0.644 121.857 121.223 -0.016 0.000 2.151 71 L HA -0.127 4.213 4.340 0.000 0.000 0.215 71 L C 2.415 179.268 176.870 -0.028 0.000 1.084 71 L CA 1.386 56.214 54.840 -0.020 0.000 0.764 71 L CB -0.594 41.452 42.059 -0.022 0.000 0.891 71 L HN 0.368 nan 8.230 nan 0.000 0.435 72 L N -1.427 119.773 121.223 -0.038 0.000 2.599 72 L HA -0.058 4.282 4.340 0.000 0.000 0.230 72 L C 2.817 179.654 176.870 -0.054 0.000 1.141 72 L CA 0.371 55.181 54.840 -0.049 0.000 0.877 72 L CB -0.635 41.387 42.059 -0.062 0.000 1.009 72 L HN 0.265 nan 8.230 nan 0.000 0.447 73 R N -0.120 120.359 120.500 -0.035 0.000 2.200 73 R HA -0.132 4.209 4.340 0.000 0.000 0.234 73 R C 2.133 178.408 176.300 -0.042 0.000 1.127 73 R CA 1.891 57.971 56.100 -0.032 0.000 0.989 73 R CB -1.516 28.779 30.300 -0.009 0.000 0.869 73 R HN 0.379 nan 8.270 nan 0.000 0.459 74 S N 0.901 116.578 115.700 -0.039 0.000 2.387 74 S HA -0.150 4.321 4.470 0.000 0.000 0.226 74 S C 1.936 176.505 174.600 -0.053 0.000 1.026 74 S CA 0.904 59.081 58.200 -0.038 0.000 0.972 74 S CB -0.234 62.949 63.200 -0.029 0.000 0.814 74 S HN 0.759 nan 8.310 nan 0.000 0.477 75 N N 1.831 120.490 118.700 -0.068 0.000 2.171 75 N HA -0.066 4.675 4.740 0.000 0.000 0.184 75 N C 0.065 175.493 175.510 -0.136 0.000 1.021 75 N CA 0.921 53.918 53.050 -0.088 0.000 0.854 75 N CB 0.004 38.438 38.487 -0.088 0.000 0.994 75 N HN 0.291 nan 8.380 nan 0.000 0.426 76 N N 0.097 118.697 118.700 -0.167 0.000 2.599 76 N HA 0.021 4.761 4.740 0.000 0.000 0.283 76 N C 0.447 175.859 175.510 -0.164 0.000 1.160 76 N CA 0.079 52.985 53.050 -0.240 0.000 0.869 76 N CB 1.160 39.340 38.487 -0.511 0.000 1.448 76 N HN 0.096 nan 8.380 nan 0.000 0.535 77 T N 0.436 114.930 114.554 -0.100 0.000 2.760 77 T HA -0.206 4.144 4.350 0.000 0.000 0.269 77 T C 1.103 175.791 174.700 -0.019 0.000 1.047 77 T CA 1.353 63.426 62.100 -0.044 0.000 1.139 77 T CB -0.070 68.787 68.868 -0.019 0.000 0.855 77 T HN 0.587 nan 8.240 nan 0.000 0.471 78 E N 1.176 121.357 120.200 -0.032 0.000 2.208 78 E HA -0.005 4.345 4.350 0.000 0.000 0.193 78 E C 2.435 179.081 176.600 0.077 0.000 0.988 78 E CA 0.888 57.314 56.400 0.044 0.000 0.828 78 E CB -0.327 29.442 29.700 0.117 0.000 0.763 78 E HN 0.649 nan 8.360 nan 0.000 0.478 79 I N 0.945 121.525 120.570 0.018 0.000 2.335 79 I HA -0.121 4.049 4.170 0.000 0.000 0.251 79 I C -0.760 175.446 176.117 0.149 0.000 1.129 79 I CA 1.428 62.782 61.300 0.090 0.000 1.402 79 I CB -2.285 35.728 38.000 0.021 0.000 1.069 79 I HN -0.046 nan 8.210 nan 0.000 0.424 80 P HA -0.150 nan 4.420 nan 0.000 0.218 80 P C 2.114 179.556 177.300 0.237 0.000 1.149 80 P CA 1.947 65.152 63.100 0.175 0.000 0.817 80 P CB -0.251 31.521 31.700 0.120 0.000 0.785 81 I N -4.364 116.312 120.570 0.177 0.000 2.716 81 I HA -0.055 4.116 4.170 0.000 0.000 0.259 81 I C 1.961 178.179 176.117 0.168 0.000 1.172 81 I CA 0.572 61.971 61.300 0.166 0.000 1.478 81 I CB -1.012 37.060 38.000 0.121 0.000 1.104 81 I HN -0.230 nan 8.210 nan 0.000 0.439 82 L N 0.709 122.046 121.223 0.189 0.000 2.093 82 L HA -0.093 4.247 4.340 0.000 0.000 0.208 82 L C 2.406 179.393 176.870 0.196 0.000 1.085 82 L CA 1.673 56.621 54.840 0.180 0.000 0.755 82 L CB -1.259 40.930 42.059 0.215 0.000 0.904 82 L HN 0.546 nan 8.230 nan 0.000 0.435 83 W N 1.181 122.526 121.300 0.074 0.000 2.338 83 W HA -0.256 4.404 4.660 0.000 0.000 0.304 83 W C 2.150 178.741 176.519 0.119 0.000 1.212 83 W CA 1.495 58.867 57.345 0.046 0.000 1.264 83 W CB 0.033 29.466 29.460 -0.045 0.000 1.142 83 W HN 0.197 nan 8.180 nan 0.000 0.512 84 K N 0.361 120.790 120.400 0.048 0.000 2.032 84 K HA -0.180 4.140 4.320 0.000 0.000 0.209 84 K C 2.191 178.805 176.600 0.023 0.000 1.048 84 K CA 2.180 58.512 56.287 0.075 0.000 0.927 84 K CB -0.612 32.000 32.500 0.186 0.000 0.712 84 K HN -0.024 nan 8.250 nan 0.000 0.441 85 S N 1.031 116.739 115.700 0.015 0.000 2.374 85 S HA -0.209 4.261 4.470 0.000 0.000 0.227 85 S C 2.165 176.735 174.600 -0.049 0.000 1.037 85 S CA 1.373 59.572 58.200 -0.001 0.000 1.024 85 S CB -0.335 62.872 63.200 0.012 0.000 0.861 85 S HN 0.466 nan 8.310 nan 0.000 0.456 86 A N 1.300 124.047 122.820 -0.122 0.000 1.877 86 A HA -0.151 4.169 4.320 0.000 0.000 0.216 86 A C 1.868 179.399 177.584 -0.089 0.000 1.186 86 A CA 1.270 53.240 52.037 -0.111 0.000 0.620 86 A CB -1.055 17.749 19.000 -0.326 0.000 0.822 86 A HN 0.784 nan 8.150 nan 0.000 0.443 87 W N 1.061 122.057 121.300 -0.506 0.000 2.338 87 W HA -0.186 4.475 4.660 0.000 0.000 0.304 87 W C 1.888 178.310 176.519 -0.161 0.000 1.212 87 W CA 2.156 59.292 57.345 -0.349 0.000 1.264 87 W CB -0.469 28.855 29.460 -0.227 0.000 1.142 87 W HN 0.381 nan 8.180 nan 0.000 0.512 88 T N 2.012 116.521 114.554 -0.075 0.000 2.720 88 T HA -0.230 4.120 4.350 0.000 0.000 0.268 88 T C 1.946 176.545 174.700 -0.168 0.000 1.037 88 T CA 1.798 63.827 62.100 -0.119 0.000 1.144 88 T CB -0.718 68.135 68.868 -0.024 0.000 0.864 88 T HN 0.132 nan 8.240 nan 0.000 0.444 89 L N -0.105 121.045 121.223 -0.120 0.000 2.042 89 L HA -0.166 4.175 4.340 0.000 0.000 0.210 89 L C 2.583 179.376 176.870 -0.128 0.000 1.076 89 L CA 1.621 56.414 54.840 -0.080 0.000 0.749 89 L CB -0.599 41.457 42.059 -0.004 0.000 0.893 89 L HN 0.485 nan 8.230 nan 0.000 0.432 90 H N -0.703 118.089 119.070 -0.463 0.000 2.270 90 H HA -0.160 4.396 4.556 0.000 0.000 0.299 90 H C 2.148 177.209 175.328 -0.445 0.000 1.077 90 H CA 2.024 57.657 56.048 -0.690 0.000 1.294 90 H CB 0.285 29.118 29.762 -1.547 0.000 1.371 90 H HN 0.065 nan 8.280 nan 0.000 0.491 91 V N 1.192 120.697 119.914 -0.683 0.000 2.227 91 V HA -0.212 3.908 4.120 0.000 0.000 0.238 91 V C 2.192 178.136 176.094 -0.251 0.000 1.039 91 V CA 2.117 64.103 62.300 -0.522 0.000 0.990 91 V CB -0.659 30.781 31.823 -0.638 0.000 0.635 91 V HN 0.464 nan 8.190 nan 0.000 0.453 92 E N 0.214 120.284 120.200 -0.216 0.000 2.209 92 E HA -0.142 4.208 4.350 0.000 0.000 0.196 92 E C 2.030 178.569 176.600 -0.103 0.000 0.993 92 E CA 1.150 57.473 56.400 -0.129 0.000 0.819 92 E CB -0.344 29.298 29.700 -0.097 0.000 0.745 92 E HN 0.668 nan 8.360 nan 0.000 0.477 93 G N 0.657 109.395 108.800 -0.103 0.000 2.610 93 G HA2 -0.192 3.769 3.960 0.000 0.000 0.215 93 G HA3 -0.192 3.769 3.960 0.000 0.000 0.215 93 G C 1.175 176.052 174.900 -0.038 0.000 1.243 93 G CA 0.067 45.136 45.100 -0.053 0.000 0.847 93 G HN 0.203 nan 8.290 nan 0.000 0.560 94 F N 1.243 121.055 119.950 -0.231 0.000 2.113 94 F HA 0.014 4.542 4.527 0.000 0.000 0.297 94 F C 2.765 178.355 175.800 -0.350 0.000 1.103 94 F CA 1.742 59.557 58.000 -0.308 0.000 1.248 94 F CB -0.325 38.440 39.000 -0.392 0.000 0.999 94 F HN 0.169 nan 8.300 nan 0.000 0.475 95 H N -0.108 118.794 119.070 -0.280 0.000 2.294 95 H HA 0.003 4.559 4.556 0.000 0.000 0.306 95 H C 2.056 177.213 175.328 -0.284 0.000 1.065 95 H CA 1.789 57.614 56.048 -0.372 0.000 1.343 95 H CB -0.620 28.944 29.762 -0.330 0.000 1.396 95 H HN 0.376 nan 8.280 nan 0.000 0.506 96 E N 0.919 121.064 120.200 -0.092 0.000 2.358 96 E HA 0.028 4.379 4.350 0.000 0.000 0.195 96 E C 0.324 176.864 176.600 -0.101 0.000 1.010 96 E CA -0.018 56.325 56.400 -0.096 0.000 0.856 96 E CB 0.202 29.850 29.700 -0.086 0.000 0.795 96 E HN 0.273 nan 8.360 nan 0.000 0.504 97 L N 1.019 122.173 121.223 -0.115 0.000 3.660 97 L HA -0.229 4.111 4.340 0.000 0.000 0.440 97 L C 0.274 177.104 176.870 -0.067 0.000 1.262 97 L CA 0.448 55.230 54.840 -0.096 0.000 0.837 97 L CB -2.370 39.624 42.059 -0.107 0.000 1.689 97 L HN 0.139 nan 8.230 nan 0.000 0.890 98 S N -1.949 113.715 115.700 -0.060 0.000 2.843 98 S HA 0.605 5.075 4.470 0.000 0.000 0.249 98 S C -0.026 174.552 174.600 -0.037 0.000 1.047 98 S CA -0.651 57.521 58.200 -0.046 0.000 1.042 98 S CB 0.414 63.586 63.200 -0.047 0.000 0.936 98 S HN 0.363 nan 8.310 nan 0.000 0.531 99 L N 1.830 123.033 121.223 -0.034 0.000 2.341 99 L HA 0.633 4.973 4.340 0.000 0.000 0.278 99 L C 0.568 177.427 176.870 -0.018 0.000 1.005 99 L CA -0.432 54.392 54.840 -0.026 0.000 0.818 99 L CB 1.562 43.604 42.059 -0.028 0.000 1.259 99 L HN 0.465 nan 8.230 nan 0.000 0.418 100 N N 0.902 119.593 118.700 -0.015 0.000 2.445 100 N HA 0.063 4.803 4.740 0.000 0.000 0.264 100 N C 0.844 176.350 175.510 -0.006 0.000 1.227 100 N CA -0.229 52.815 53.050 -0.010 0.000 0.963 100 N CB 0.718 39.200 38.487 -0.009 0.000 1.188 100 N HN 0.831 nan 8.380 nan 0.000 0.491 101 E N -0.195 120.005 120.200 -0.000 0.000 2.085 101 E HA -0.259 4.091 4.350 0.000 0.000 0.194 101 E C 2.441 179.039 176.600 -0.003 0.000 0.994 101 E CA 2.228 58.631 56.400 0.005 0.000 0.801 101 E CB -0.266 29.440 29.700 0.011 0.000 0.743 101 E HN 0.733 nan 8.360 nan 0.000 0.453 102 K N 1.066 121.463 120.400 -0.006 0.000 2.097 102 K HA -0.183 4.137 4.320 0.000 0.000 0.206 102 K C 1.893 178.483 176.600 -0.018 0.000 1.049 102 K CA 1.738 58.019 56.287 -0.009 0.000 0.933 102 K CB -0.721 31.775 32.500 -0.006 0.000 0.717 102 K HN 0.249 nan 8.250 nan 0.000 0.442 103 E N 0.001 120.190 120.200 -0.019 0.000 2.072 103 E HA -0.067 4.283 4.350 0.000 0.000 0.191 103 E C 2.115 178.690 176.600 -0.043 0.000 0.985 103 E CA 1.181 57.566 56.400 -0.026 0.000 0.801 103 E CB -0.111 29.576 29.700 -0.022 0.000 0.750 103 E HN 0.272 nan 8.360 nan 0.000 0.452 104 V N 1.491 121.379 119.914 -0.043 0.000 2.343 104 V HA -0.294 3.826 4.120 0.000 0.000 0.247 104 V C 2.033 178.047 176.094 -0.133 0.000 1.051 104 V CA 1.792 64.050 62.300 -0.071 0.000 1.036 104 V CB -0.428 31.382 31.823 -0.022 0.000 0.654 104 V HN 0.211 nan 8.190 nan 0.000 0.451 105 K N 0.121 120.469 120.400 -0.087 0.000 2.032 105 K HA -0.245 4.075 4.320 0.000 0.000 0.209 105 K C 2.307 178.850 176.600 -0.095 0.000 1.048 105 K CA 1.698 57.928 56.287 -0.095 0.000 0.927 105 K CB -0.266 32.212 32.500 -0.038 0.000 0.712 105 K HN 0.351 nan 8.250 nan 0.000 0.441 106 K N 1.202 121.564 120.400 -0.063 0.000 2.032 106 K HA -0.144 4.176 4.320 0.000 0.000 0.209 106 K C 2.121 178.687 176.600 -0.057 0.000 1.048 106 K CA 1.221 57.481 56.287 -0.045 0.000 0.927 106 K CB -0.034 32.449 32.500 -0.028 0.000 0.712 106 K HN 0.050 nan 8.250 nan 0.000 0.441 107 L N 1.204 122.379 121.223 -0.080 0.000 2.044 107 L HA -0.144 4.196 4.340 0.000 0.000 0.205 107 L C 2.608 179.400 176.870 -0.131 0.000 1.075 107 L CA 1.274 56.066 54.840 -0.081 0.000 0.747 107 L CB -0.621 41.392 42.059 -0.077 0.000 0.903 107 L HN 0.227 nan 8.230 nan 0.000 0.435 108 K N 0.717 120.949 120.400 -0.279 0.000 2.160 108 K HA -0.286 4.035 4.320 0.000 0.000 0.206 108 K C 1.834 178.347 176.600 -0.145 0.000 1.047 108 K CA 2.010 58.005 56.287 -0.487 0.000 0.930 108 K CB -0.116 31.675 32.500 -1.182 0.000 0.720 108 K HN 0.137 nan 8.250 nan 0.000 0.450 109 E N 1.507 121.657 120.200 -0.084 0.000 2.153 109 E HA -0.152 4.198 4.350 0.000 0.000 0.194 109 E C 1.356 177.955 176.600 -0.002 0.000 0.988 109 E CA 1.525 57.921 56.400 -0.005 0.000 0.811 109 E CB -0.140 29.552 29.700 -0.013 0.000 0.746 109 E HN 0.367 nan 8.360 nan 0.000 0.466 110 D N -0.875 119.524 120.400 -0.002 0.000 2.224 110 D HA -0.079 4.561 4.640 0.000 0.000 0.205 110 D C 1.862 178.189 176.300 0.044 0.000 0.965 110 D CA 0.651 54.667 54.000 0.026 0.000 0.852 110 D CB 0.101 40.924 40.800 0.039 0.000 0.947 110 D HN 0.115 nan 8.370 nan 0.000 0.494 111 V N 1.034 120.982 119.914 0.057 0.000 2.358 111 V HA -0.184 3.936 4.120 0.000 0.000 0.246 111 V C 2.591 178.708 176.094 0.039 0.000 1.047 111 V CA 1.248 63.616 62.300 0.113 0.000 1.035 111 V CB -0.393 31.564 31.823 0.224 0.000 0.658 111 V HN 0.127 nan 8.190 nan 0.000 0.452 112 R N 0.379 120.869 120.500 -0.016 0.000 2.096 112 R HA -0.260 4.080 4.340 0.000 0.000 0.240 112 R C 2.446 178.574 176.300 -0.286 0.000 1.139 112 R CA 2.306 58.200 56.100 -0.343 0.000 0.952 112 R CB -0.282 29.873 30.300 -0.241 0.000 0.854 112 R HN 0.450 nan 8.270 nan 0.000 0.436 113 K N 0.140 120.414 120.400 -0.210 0.000 2.097 113 K HA -0.164 4.157 4.320 0.000 0.000 0.206 113 K C 2.092 178.479 176.600 -0.355 0.000 1.049 113 K CA 1.122 57.194 56.287 -0.358 0.000 0.933 113 K CB -0.121 32.239 32.500 -0.233 0.000 0.717 113 K HN 0.093 nan 8.250 nan 0.000 0.442 114 L N 0.482 121.681 121.223 -0.039 0.000 2.044 114 L HA -0.109 4.231 4.340 0.000 0.000 0.205 114 L C 1.910 178.823 176.870 0.070 0.000 1.075 114 L CA 1.389 56.324 54.840 0.157 0.000 0.747 114 L CB -0.447 41.718 42.059 0.177 0.000 0.903 114 L HN -0.048 nan 8.230 nan 0.000 0.435 115 V N 0.952 120.843 119.914 -0.040 0.000 2.287 115 V HA -0.329 3.791 4.120 0.000 0.000 0.248 115 V C 2.575 178.620 176.094 -0.082 0.000 1.053 115 V CA 2.311 64.572 62.300 -0.065 0.000 1.027 115 V CB -0.796 30.928 31.823 -0.165 0.000 0.646 115 V HN 0.657 nan 8.190 nan 0.000 0.447 116 I N -2.973 117.490 120.570 -0.178 0.000 2.315 116 I HA -0.192 3.978 4.170 0.000 0.000 0.248 116 I C 2.421 178.501 176.117 -0.063 0.000 1.117 116 I CA 1.817 63.016 61.300 -0.168 0.000 1.404 116 I CB -0.723 37.117 38.000 -0.267 0.000 1.071 116 I HN 0.136 nan 8.210 nan 0.000 0.419 117 F N 2.290 122.219 119.950 -0.034 0.000 2.095 117 F HA -0.135 4.393 4.527 0.000 0.000 0.298 117 F C 2.862 178.650 175.800 -0.021 0.000 1.104 117 F CA 1.227 59.215 58.000 -0.021 0.000 1.232 117 F CB -1.197 37.797 39.000 -0.010 0.000 0.987 117 F HN 0.150 nan 8.300 nan 0.000 0.475 118 A N 0.141 123.065 122.820 0.174 0.000 1.841 118 A HA -0.168 4.152 4.320 0.000 0.000 0.216 118 A C 2.420 180.034 177.584 0.051 0.000 1.199 118 A CA 2.220 54.306 52.037 0.082 0.000 0.621 118 A CB -1.354 17.673 19.000 0.044 0.000 0.835 118 A HN 0.145 nan 8.150 nan 0.000 0.445 119 V N 0.924 120.854 119.914 0.027 0.000 2.428 119 V HA -0.341 3.779 4.120 0.000 0.000 0.255 119 V C 2.231 178.337 176.094 0.020 0.000 1.080 119 V CA 2.481 64.786 62.300 0.009 0.000 1.083 119 V CB -1.208 30.606 31.823 -0.016 0.000 0.665 119 V HN 0.605 nan 8.190 nan 0.000 0.461 120 N N 0.297 119.023 118.700 0.044 0.000 2.250 120 N HA -0.100 4.640 4.740 0.000 0.000 0.181 120 N C 1.991 177.530 175.510 0.048 0.000 1.017 120 N CA 1.386 54.467 53.050 0.051 0.000 0.866 120 N CB -0.387 38.154 38.487 0.089 0.000 0.985 120 N HN 0.643 nan 8.380 nan 0.000 0.429 121 S N -0.025 115.706 115.700 0.053 0.000 2.500 121 S HA -0.024 4.447 4.470 0.000 0.000 0.239 121 S C 1.728 176.340 174.600 0.021 0.000 0.989 121 S CA 0.556 58.776 58.200 0.033 0.000 0.951 121 S CB -0.417 62.800 63.200 0.027 0.000 0.759 121 S HN 0.207 nan 8.310 nan 0.000 0.523 122 L N 0.991 122.226 121.223 0.020 0.000 2.056 122 L HA 0.216 4.556 4.340 0.000 0.000 0.202 122 L C 2.146 179.023 176.870 0.011 0.000 1.086 122 L CA 1.239 56.087 54.840 0.013 0.000 0.758 122 L CB -1.158 40.907 42.059 0.009 0.000 0.912 122 L HN 0.572 nan 8.230 nan 0.000 0.446 123 E N 0.000 120.207 120.200 0.011 0.000 2.725 123 E HA 0.000 4.350 4.350 0.000 0.000 0.291 123 E CA 0.000 56.405 56.400 0.009 0.000 0.976 123 E CB 0.000 29.703 29.700 0.006 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440