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 3i42_1_A DATA FIRST_RESID 17 DATA SEQUENCE SLQQALIVED YQAAAETFKE LLEMLGFQAD YVMSGTDALH AMSTRGYDAV DATA SEQUENCE FIDLNLPDTS GLALVKQLRA LPMEKTSKFV AVSGFXKNDL GKEACELFDF DATA SEQUENCE YLEKPIDIAS LEPILQSIE 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.552 174.600 -0.079 0.000 1.055 17 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 17 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 18 L N 1.958 123.122 121.223 -0.100 0.000 2.287 18 L HA 0.522 4.862 4.340 0.001 0.000 0.287 18 L C -0.328 176.397 176.870 -0.242 0.000 1.022 18 L CA -0.129 54.626 54.840 -0.141 0.000 0.814 18 L CB 1.401 43.405 42.059 -0.093 0.000 1.217 18 L HN 0.636 nan 8.230 nan 0.000 0.420 19 Q N 3.876 123.401 119.800 -0.458 0.000 2.340 19 Q HA 0.255 4.596 4.340 0.001 0.000 0.249 19 Q C -0.839 174.815 176.000 -0.578 0.000 0.957 19 Q CA 0.042 55.426 55.803 -0.699 0.000 0.882 19 Q CB 1.140 29.000 28.738 -1.463 0.000 1.235 19 Q HN 0.558 nan 8.270 nan 0.000 0.439 20 Q N 0.222 119.859 119.800 -0.271 0.000 2.331 20 Q HA 0.684 5.024 4.340 0.001 0.000 0.267 20 Q C -1.290 174.881 176.000 0.284 0.000 1.006 20 Q CA -0.568 55.249 55.803 0.023 0.000 0.818 20 Q CB 2.187 30.929 28.738 0.007 0.000 1.276 20 Q HN 0.679 nan 8.270 nan 0.000 0.450 21 A N 2.676 125.741 122.820 0.409 0.000 2.374 21 A HA 0.739 5.060 4.320 0.001 0.000 0.317 21 A C -1.617 176.030 177.584 0.105 0.000 1.094 21 A CA -0.586 51.688 52.037 0.395 0.000 0.765 21 A CB 1.172 20.535 19.000 0.606 0.000 1.268 21 A HN 0.610 nan 8.150 nan 0.000 0.438 22 L N 2.405 123.495 121.223 -0.223 0.000 2.333 22 L HA 0.720 5.061 4.340 0.001 0.000 0.280 22 L C -1.133 175.649 176.870 -0.147 0.000 1.004 22 L CA -0.229 54.324 54.840 -0.478 0.000 0.820 22 L CB 1.082 42.490 42.059 -1.084 0.000 1.247 22 L HN 0.590 nan 8.230 nan 0.000 0.416 23 I N 5.490 125.979 120.570 -0.134 0.000 2.354 23 I HA 0.417 4.587 4.170 0.001 0.000 0.292 23 I C -0.770 175.323 176.117 -0.039 0.000 0.989 23 I CA -0.769 60.432 61.300 -0.166 0.000 1.188 23 I CB 1.823 39.592 38.000 -0.385 0.000 1.342 23 I HN 0.256 nan 8.210 nan 0.000 0.457 24 V N 5.397 125.316 119.914 0.009 0.000 2.313 24 V HA 0.556 4.677 4.120 0.001 0.000 0.278 24 V C -0.495 175.653 176.094 0.090 0.000 1.017 24 V CA -0.380 61.961 62.300 0.069 0.000 0.823 24 V CB 1.068 32.944 31.823 0.089 0.000 1.010 24 V HN 0.770 nan 8.190 nan 0.000 0.443 25 E N 3.566 123.825 120.200 0.098 0.000 2.481 25 E HA 0.238 4.589 4.350 0.001 0.000 0.301 25 E C -0.098 176.567 176.600 0.107 0.000 0.948 25 E CA -0.430 56.029 56.400 0.097 0.000 0.804 25 E CB 1.540 31.280 29.700 0.066 0.000 1.265 25 E HN 0.544 nan 8.360 nan 0.000 0.406 26 D N 3.150 123.625 120.400 0.124 0.000 2.333 26 D HA -0.097 4.544 4.640 0.001 0.000 0.208 26 D C 0.156 176.565 176.300 0.181 0.000 0.984 26 D CA 0.106 54.189 54.000 0.139 0.000 0.873 26 D CB -0.060 40.812 40.800 0.120 0.000 0.935 26 D HN 0.316 nan 8.370 nan 0.000 0.521 27 Y N 2.831 123.134 120.300 0.005 0.000 2.452 27 Y HA 0.145 4.696 4.550 0.001 0.000 0.348 27 Y C 1.571 177.426 175.900 -0.074 0.000 0.985 27 Y CA -1.198 56.891 58.100 -0.017 0.000 1.214 27 Y CB 0.751 39.200 38.460 -0.017 0.000 1.136 27 Y HN -0.126 nan 8.280 nan 0.000 0.523 28 Q N 5.035 124.712 119.800 -0.205 0.000 2.045 28 Q HA -0.258 4.082 4.340 0.001 0.000 0.206 28 Q C 1.803 177.436 176.000 -0.611 0.000 0.991 28 Q CA 2.429 58.023 55.803 -0.347 0.000 0.851 28 Q CB -0.035 28.627 28.738 -0.127 0.000 0.911 28 Q HN 0.910 nan 8.270 nan 0.000 0.418 29 A N 0.730 122.990 122.820 -0.934 0.000 1.908 29 A HA -0.149 4.172 4.320 0.001 0.000 0.218 29 A C 2.315 179.553 177.584 -0.577 0.000 1.181 29 A CA 1.952 53.539 52.037 -0.749 0.000 0.627 29 A CB -1.078 17.468 19.000 -0.756 0.000 0.818 29 A HN 0.618 nan 8.150 nan 0.000 0.445 30 A N -0.249 122.187 122.820 -0.639 0.000 1.933 30 A HA 0.150 4.470 4.320 0.001 0.000 0.218 30 A C 2.495 179.973 177.584 -0.177 0.000 1.175 30 A CA 2.123 54.041 52.037 -0.198 0.000 0.628 30 A CB -0.969 18.069 19.000 0.063 0.000 0.814 30 A HN 1.059 nan 8.150 nan 0.000 0.444 31 A N -0.049 122.564 122.820 -0.346 0.000 1.877 31 A HA -0.172 4.149 4.320 0.001 0.000 0.216 31 A C 1.911 179.218 177.584 -0.461 0.000 1.186 31 A CA 1.645 53.389 52.037 -0.487 0.000 0.620 31 A CB -0.565 17.807 19.000 -1.047 0.000 0.822 31 A HN 0.633 nan 8.150 nan 0.000 0.443 32 E N -0.804 119.106 120.200 -0.482 0.000 2.077 32 E HA -0.130 4.220 4.350 0.001 0.000 0.193 32 E C 2.088 178.627 176.600 -0.103 0.000 0.989 32 E CA 1.580 57.844 56.400 -0.227 0.000 0.800 32 E CB -0.370 29.224 29.700 -0.176 0.000 0.746 32 E HN 0.590 nan 8.360 nan 0.000 0.452 33 T N 1.059 115.545 114.554 -0.114 0.000 2.674 33 T HA -0.182 4.168 4.350 0.001 0.000 0.265 33 T C 1.509 176.198 174.700 -0.017 0.000 1.039 33 T CA 1.088 63.144 62.100 -0.073 0.000 1.150 33 T CB -0.533 68.275 68.868 -0.099 0.000 0.864 33 T HN 0.204 nan 8.240 nan 0.000 0.427 34 F N 1.866 121.704 119.950 -0.186 0.000 2.091 34 F HA -0.232 4.296 4.527 0.001 0.000 0.299 34 F C 2.618 178.301 175.800 -0.195 0.000 1.103 34 F CA 1.593 59.466 58.000 -0.212 0.000 1.228 34 F CB -0.041 38.822 39.000 -0.228 0.000 0.984 34 F HN 0.042 nan 8.300 nan 0.000 0.477 35 K N 0.557 121.025 120.400 0.113 0.000 2.103 35 K HA -0.233 4.088 4.320 0.001 0.000 0.207 35 K C 1.811 178.442 176.600 0.053 0.000 1.048 35 K CA 1.874 58.192 56.287 0.052 0.000 0.930 35 K CB -0.246 32.299 32.500 0.075 0.000 0.716 35 K HN 0.413 nan 8.250 nan 0.000 0.444 36 E N 0.653 120.871 120.200 0.030 0.000 2.051 36 E HA -0.187 4.164 4.350 0.001 0.000 0.192 36 E C 2.158 178.758 176.600 -0.001 0.000 0.991 36 E CA 1.322 57.729 56.400 0.011 0.000 0.799 36 E CB -0.099 29.594 29.700 -0.012 0.000 0.748 36 E HN 0.320 nan 8.360 nan 0.000 0.449 37 L N 0.703 121.914 121.223 -0.020 0.000 2.017 37 L HA -0.222 4.119 4.340 0.001 0.000 0.208 37 L C 2.582 179.419 176.870 -0.055 0.000 1.073 37 L CA 0.990 55.794 54.840 -0.060 0.000 0.745 37 L CB -0.517 41.464 42.059 -0.130 0.000 0.894 37 L HN 0.179 nan 8.230 nan 0.000 0.432 38 L N -0.417 120.785 121.223 -0.035 0.000 2.042 38 L HA -0.228 4.112 4.340 0.001 0.000 0.210 38 L C 2.589 179.483 176.870 0.040 0.000 1.076 38 L CA 1.399 56.191 54.840 -0.080 0.000 0.749 38 L CB -0.519 41.498 42.059 -0.071 0.000 0.893 38 L HN 0.313 nan 8.230 nan 0.000 0.432 39 E N -0.264 119.978 120.200 0.070 0.000 2.077 39 E HA -0.238 4.113 4.350 0.001 0.000 0.193 39 E C 2.295 178.935 176.600 0.067 0.000 0.989 39 E CA 1.201 57.657 56.400 0.093 0.000 0.800 39 E CB -0.132 29.611 29.700 0.071 0.000 0.746 39 E HN 0.462 nan 8.360 nan 0.000 0.452 40 M N 0.186 119.804 119.600 0.030 0.000 2.346 40 M HA -0.158 4.323 4.480 0.001 0.000 0.263 40 M C 1.636 177.951 176.300 0.024 0.000 1.064 40 M CA 1.128 56.438 55.300 0.017 0.000 1.083 40 M CB 0.031 32.626 32.600 -0.008 0.000 1.399 40 M HN 0.115 nan 8.290 nan 0.000 0.435 41 L N -1.142 120.098 121.223 0.028 0.000 2.607 41 L HA 0.222 4.562 4.340 0.001 0.000 0.228 41 L C 1.055 178.016 176.870 0.152 0.000 1.123 41 L CA 0.056 54.919 54.840 0.038 0.000 0.890 41 L CB 0.233 42.261 42.059 -0.053 0.000 1.103 41 L HN 0.525 nan 8.230 nan 0.000 0.468 42 G N -0.756 108.157 108.800 0.189 0.000 2.131 42 G HA2 -0.249 3.712 3.960 0.001 0.000 0.201 42 G HA3 -0.249 3.712 3.960 0.001 0.000 0.201 42 G C -0.160 174.932 174.900 0.320 0.000 1.000 42 G CA -0.641 44.590 45.100 0.217 0.000 0.680 42 G HN 0.057 nan 8.290 nan 0.000 0.514 43 F N 0.655 120.624 119.950 0.031 0.000 2.432 43 F HA 0.651 5.179 4.527 0.001 0.000 0.329 43 F C 0.607 176.433 175.800 0.044 0.000 1.076 43 F CA -1.198 56.830 58.000 0.046 0.000 1.018 43 F CB 1.681 40.720 39.000 0.065 0.000 1.201 43 F HN 0.084 nan 8.300 nan 0.000 0.489 44 Q N 1.732 121.611 119.800 0.132 0.000 2.243 44 Q HA 0.712 5.052 4.340 0.001 0.000 0.252 44 Q C -1.463 174.653 176.000 0.193 0.000 0.909 44 Q CA -0.637 55.241 55.803 0.126 0.000 0.922 44 Q CB 1.611 30.383 28.738 0.057 0.000 1.215 44 Q HN 0.792 nan 8.270 nan 0.000 0.427 45 A N 4.105 127.026 122.820 0.169 0.000 2.427 45 A HA 0.524 4.845 4.320 0.001 0.000 0.298 45 A C -1.495 176.163 177.584 0.123 0.000 1.036 45 A CA -0.825 51.309 52.037 0.163 0.000 0.701 45 A CB 1.275 20.347 19.000 0.120 0.000 1.250 45 A HN 0.753 nan 8.150 nan 0.000 0.412 46 D N 0.675 121.141 120.400 0.109 0.000 2.326 46 D HA 0.609 5.250 4.640 0.001 0.000 0.248 46 D C -0.804 175.520 176.300 0.041 0.000 1.001 46 D CA 0.304 54.333 54.000 0.048 0.000 0.961 46 D CB 1.455 42.289 40.800 0.057 0.000 1.183 46 D HN 0.563 nan 8.370 nan 0.000 0.502 47 Y N -1.656 118.615 120.300 -0.050 0.000 2.545 47 Y HA 0.661 5.212 4.550 0.001 0.000 0.348 47 Y C -0.893 174.986 175.900 -0.034 0.000 1.002 47 Y CA -1.209 56.846 58.100 -0.075 0.000 1.039 47 Y CB 1.066 39.477 38.460 -0.081 0.000 1.271 47 Y HN 0.227 nan 8.280 nan 0.000 0.467 48 V N 1.051 121.046 119.914 0.136 0.000 3.102 48 V HA 0.523 4.643 4.120 0.001 0.000 0.312 48 V C -0.253 175.956 176.094 0.192 0.000 1.135 48 V CA -1.259 61.097 62.300 0.095 0.000 1.022 48 V CB 2.250 34.100 31.823 0.045 0.000 1.056 48 V HN 1.055 nan 8.190 nan 0.000 0.436 49 M N 1.805 121.502 119.600 0.161 0.000 2.405 49 M HA 0.377 4.857 4.480 0.001 0.000 0.292 49 M C 0.228 176.598 176.300 0.116 0.000 1.111 49 M CA 0.151 55.548 55.300 0.162 0.000 0.979 49 M CB 0.724 33.432 32.600 0.180 0.000 1.426 49 M HN 0.979 nan 8.290 nan 0.000 0.509 50 S N -2.413 113.347 115.700 0.100 0.000 2.565 50 S HA 0.602 5.072 4.470 0.001 0.000 0.269 50 S C 0.643 175.286 174.600 0.071 0.000 1.153 50 S CA -0.436 57.814 58.200 0.083 0.000 0.835 50 S CB 1.060 64.307 63.200 0.079 0.000 1.122 50 S HN 0.240 nan 8.310 nan 0.000 0.462 51 G N 1.267 110.102 108.800 0.058 0.000 2.446 51 G HA2 -0.151 3.810 3.960 0.001 0.000 0.217 51 G HA3 -0.151 3.810 3.960 0.001 0.000 0.217 51 G C 1.160 176.067 174.900 0.012 0.000 1.168 51 G CA 1.721 46.844 45.100 0.039 0.000 0.771 51 G HN 0.895 nan 8.290 nan 0.000 0.551 52 T N 1.118 115.680 114.554 0.014 0.000 2.665 52 T HA -0.137 4.213 4.350 0.001 0.000 0.268 52 T C 1.926 176.630 174.700 0.007 0.000 1.035 52 T CA 1.612 63.698 62.100 -0.023 0.000 1.151 52 T CB -0.339 68.566 68.868 0.062 0.000 0.862 52 T HN 0.178 nan 8.240 nan 0.000 0.438 53 D N 1.203 121.668 120.400 0.109 0.000 2.144 53 D HA 0.076 4.716 4.640 0.001 0.000 0.200 53 D C 2.380 178.744 176.300 0.106 0.000 0.978 53 D CA 1.098 55.194 54.000 0.162 0.000 0.833 53 D CB -0.572 40.299 40.800 0.118 0.000 0.961 53 D HN 0.423 nan 8.370 nan 0.000 0.470 54 A N 0.633 123.488 122.820 0.058 0.000 1.865 54 A HA -0.162 4.158 4.320 0.001 0.000 0.217 54 A C 2.348 179.956 177.584 0.039 0.000 1.191 54 A CA 1.075 53.139 52.037 0.045 0.000 0.623 54 A CB -0.922 18.105 19.000 0.044 0.000 0.826 54 A HN 0.216 nan 8.150 nan 0.000 0.444 55 L N -1.417 119.791 121.223 -0.025 0.000 2.013 55 L HA -0.290 4.051 4.340 0.001 0.000 0.212 55 L C 2.595 179.425 176.870 -0.066 0.000 1.073 55 L CA 2.116 56.908 54.840 -0.080 0.000 0.753 55 L CB -0.800 41.145 42.059 -0.190 0.000 0.890 55 L HN 0.557 nan 8.230 nan 0.000 0.432 56 H N -1.107 117.993 119.070 0.049 0.000 2.352 56 H HA -0.142 4.415 4.556 0.001 0.000 0.299 56 H C 2.248 177.615 175.328 0.066 0.000 1.097 56 H CA 1.093 57.170 56.048 0.047 0.000 1.311 56 H CB -0.099 29.684 29.762 0.035 0.000 1.377 56 H HN 0.418 nan 8.280 nan 0.000 0.504 57 A N 0.785 123.721 122.820 0.194 0.000 1.898 57 A HA -0.146 4.174 4.320 0.001 0.000 0.216 57 A C 2.229 179.967 177.584 0.257 0.000 1.181 57 A CA 1.411 53.570 52.037 0.203 0.000 0.620 57 A CB -0.315 18.787 19.000 0.170 0.000 0.819 57 A HN 0.289 nan 8.150 nan 0.000 0.442 58 M N -0.266 119.462 119.600 0.213 0.000 2.419 58 M HA -0.046 4.435 4.480 0.001 0.000 0.264 58 M C 2.173 178.557 176.300 0.140 0.000 1.082 58 M CA 0.857 56.294 55.300 0.229 0.000 1.119 58 M CB -0.608 32.109 32.600 0.195 0.000 1.398 58 M HN 0.443 nan 8.290 nan 0.000 0.453 59 S N 0.921 116.687 115.700 0.111 0.000 2.354 59 S HA -0.148 4.323 4.470 0.001 0.000 0.219 59 S C 2.073 176.712 174.600 0.065 0.000 1.035 59 S CA 2.351 60.600 58.200 0.081 0.000 1.037 59 S CB -0.565 62.692 63.200 0.096 0.000 0.956 59 S HN 0.656 nan 8.310 nan 0.000 0.428 60 T N 0.722 115.320 114.554 0.073 0.000 2.896 60 T HA 0.087 4.437 4.350 0.001 0.000 0.263 60 T C 0.752 175.448 174.700 -0.007 0.000 1.050 60 T CA 0.332 62.454 62.100 0.036 0.000 1.140 60 T CB -0.105 68.789 68.868 0.043 0.000 0.877 60 T HN 0.197 nan 8.240 nan 0.000 0.457 61 R N 0.669 121.158 120.500 -0.018 0.000 2.778 61 R HA 0.667 5.008 4.340 0.001 0.000 0.277 61 R C -0.090 176.040 176.300 -0.283 0.000 0.977 61 R CA -0.842 55.146 56.100 -0.187 0.000 0.950 61 R CB 1.785 31.906 30.300 -0.298 0.000 1.165 61 R HN 0.312 nan 8.270 nan 0.000 0.474 62 G N 1.109 109.683 108.800 -0.377 0.000 2.389 62 G HA2 0.526 4.486 3.960 0.001 0.000 0.317 62 G HA3 0.526 4.486 3.960 0.001 0.000 0.317 62 G C -1.310 173.247 174.900 -0.571 0.000 1.137 62 G CA -0.234 44.687 45.100 -0.298 0.000 0.870 62 G HN 0.374 nan 8.290 nan 0.000 0.496 63 Y N -0.487 119.785 120.300 -0.045 0.000 2.512 63 Y HA 0.303 4.853 4.550 0.001 0.000 0.348 63 Y C 0.868 176.709 175.900 -0.098 0.000 0.990 63 Y CA -0.998 57.066 58.100 -0.061 0.000 1.033 63 Y CB 2.527 40.956 38.460 -0.053 0.000 1.259 63 Y HN 0.531 nan 8.280 nan 0.000 0.461 64 D N 1.226 121.670 120.400 0.074 0.000 2.213 64 D HA 0.163 4.804 4.640 0.001 0.000 0.205 64 D C 0.100 176.384 176.300 -0.028 0.000 0.961 64 D CA 0.893 54.892 54.000 -0.002 0.000 0.853 64 D CB 0.507 41.284 40.800 -0.038 0.000 0.967 64 D HN 0.434 nan 8.370 nan 0.000 0.496 65 A N 0.668 123.496 122.820 0.014 0.000 2.455 65 A HA 0.539 4.859 4.320 0.001 0.000 0.300 65 A C -1.016 176.411 177.584 -0.262 0.000 1.040 65 A CA -0.525 51.412 52.037 -0.166 0.000 0.697 65 A CB 2.164 21.129 19.000 -0.058 0.000 1.265 65 A HN -0.081 nan 8.150 nan 0.000 0.407 66 V N 2.244 121.870 119.914 -0.480 0.000 2.444 66 V HA 0.488 4.608 4.120 0.001 0.000 0.294 66 V C -1.250 174.658 176.094 -0.310 0.000 1.022 66 V CA -0.248 61.865 62.300 -0.311 0.000 0.850 66 V CB 1.084 32.780 31.823 -0.212 0.000 0.992 66 V HN 0.712 nan 8.190 nan 0.000 0.426 67 F N 5.259 125.184 119.950 -0.042 0.000 2.388 67 F HA 0.630 5.158 4.527 0.001 0.000 0.358 67 F C 0.137 175.966 175.800 0.049 0.000 1.122 67 F CA -0.461 57.546 58.000 0.010 0.000 1.056 67 F CB 1.282 40.198 39.000 -0.140 0.000 1.155 67 F HN 0.252 nan 8.300 nan 0.000 0.461 68 I N 3.115 123.856 120.570 0.286 0.000 2.382 68 I HA 0.157 4.328 4.170 0.001 0.000 0.286 68 I C -0.175 176.058 176.117 0.193 0.000 1.002 68 I CA -0.716 60.735 61.300 0.253 0.000 1.135 68 I CB 1.110 39.331 38.000 0.367 0.000 1.288 68 I HN 0.497 nan 8.210 nan 0.000 0.448 69 D N 5.907 126.410 120.400 0.172 0.000 2.455 69 D HA 0.044 4.684 4.640 0.001 0.000 0.241 69 D C 0.905 177.280 176.300 0.125 0.000 1.138 69 D CA 0.377 54.461 54.000 0.139 0.000 0.877 69 D CB 1.349 42.229 40.800 0.134 0.000 1.187 69 D HN 0.499 nan 8.370 nan 0.000 0.451 70 L N 2.956 124.238 121.223 0.098 0.000 2.478 70 L HA 0.002 4.343 4.340 0.001 0.000 0.223 70 L C 0.508 177.444 176.870 0.111 0.000 1.140 70 L CA 0.375 55.279 54.840 0.106 0.000 0.842 70 L CB -0.119 41.988 42.059 0.080 0.000 0.953 70 L HN 0.199 nan 8.230 nan 0.000 0.452 71 N N 0.812 119.575 118.700 0.105 0.000 2.564 71 N HA 0.484 5.225 4.740 0.001 0.000 0.248 71 N C -0.894 174.670 175.510 0.089 0.000 0.986 71 N CA -0.017 53.089 53.050 0.094 0.000 0.921 71 N CB 1.919 40.463 38.487 0.095 0.000 1.136 71 N HN 0.035 nan 8.380 nan 0.000 0.509 72 L N 2.168 123.440 121.223 0.082 0.000 2.301 72 L HA 0.547 4.888 4.340 0.001 0.000 0.264 72 L C -1.196 175.714 176.870 0.066 0.000 1.016 72 L CA -1.880 53.007 54.840 0.080 0.000 0.821 72 L CB 2.130 44.239 42.059 0.084 0.000 1.346 72 L HN 0.205 nan 8.230 nan 0.000 0.429 73 P HA -0.117 nan 4.420 nan 0.000 0.216 73 P C 0.286 177.615 177.300 0.047 0.000 1.153 73 P CA 1.070 64.203 63.100 0.054 0.000 0.848 73 P CB 0.066 31.801 31.700 0.058 0.000 0.787 74 D N -2.372 118.057 120.400 0.049 0.000 2.363 74 D HA 0.130 4.771 4.640 0.001 0.000 0.214 74 D C 0.252 176.574 176.300 0.036 0.000 1.093 74 D CA -0.004 54.020 54.000 0.040 0.000 0.837 74 D CB -0.053 40.772 40.800 0.040 0.000 0.948 74 D HN 0.089 nan 8.370 nan 0.000 0.507 75 T N -0.962 113.617 114.554 0.042 0.000 2.774 75 T HA 0.336 4.686 4.350 0.001 0.000 0.325 75 T C -1.492 173.240 174.700 0.054 0.000 1.753 75 T CA -0.349 61.775 62.100 0.040 0.000 1.024 75 T CB 0.871 69.760 68.868 0.035 0.000 1.628 75 T HN 0.093 nan 8.240 nan 0.000 0.497 76 S N 0.886 116.619 115.700 0.055 0.000 2.617 76 S HA 0.539 5.010 4.470 0.001 0.000 0.269 76 S C 1.721 176.382 174.600 0.102 0.000 1.292 76 S CA 0.245 58.491 58.200 0.076 0.000 1.010 76 S CB 0.938 64.180 63.200 0.070 0.000 0.944 76 S HN 1.267 nan 8.310 nan 0.000 0.536 77 G N 0.679 109.566 108.800 0.145 0.000 2.422 77 G HA2 -0.139 3.821 3.960 0.001 0.000 0.218 77 G HA3 -0.139 3.821 3.960 0.001 0.000 0.218 77 G C 1.177 176.238 174.900 0.267 0.000 1.146 77 G CA 0.844 46.078 45.100 0.224 0.000 0.769 77 G HN 0.706 nan 8.290 nan 0.000 0.547 78 L N 1.231 122.597 121.223 0.239 0.000 2.017 78 L HA 0.112 4.452 4.340 0.001 0.000 0.208 78 L C 3.079 179.961 176.870 0.020 0.000 1.073 78 L CA 2.293 57.232 54.840 0.165 0.000 0.745 78 L CB -0.538 41.616 42.059 0.158 0.000 0.894 78 L HN 0.217 nan 8.230 nan 0.000 0.432 79 A N -0.834 122.002 122.820 0.027 0.000 1.972 79 A HA -0.186 4.135 4.320 0.001 0.000 0.219 79 A C 2.216 179.778 177.584 -0.037 0.000 1.169 79 A CA 1.831 53.861 52.037 -0.012 0.000 0.635 79 A CB -0.937 18.065 19.000 0.004 0.000 0.810 79 A HN 0.497 nan 8.150 nan 0.000 0.446 80 L N -0.578 120.640 121.223 -0.009 0.000 2.056 80 L HA -0.055 4.285 4.340 0.001 0.000 0.207 80 L C 2.369 179.171 176.870 -0.113 0.000 1.078 80 L CA 1.932 56.756 54.840 -0.026 0.000 0.749 80 L CB -0.464 41.615 42.059 0.034 0.000 0.901 80 L HN 0.165 nan 8.230 nan 0.000 0.433 81 V N -0.547 119.252 119.914 -0.192 0.000 2.515 81 V HA -0.282 3.839 4.120 0.001 0.000 0.250 81 V C 2.545 178.339 176.094 -0.500 0.000 1.058 81 V CA 1.893 63.906 62.300 -0.478 0.000 1.064 81 V CB -0.362 30.945 31.823 -0.859 0.000 0.675 81 V HN 0.561 nan 8.190 nan 0.000 0.461 82 K N -0.604 119.599 120.400 -0.328 0.000 2.063 82 K HA -0.200 4.120 4.320 0.001 0.000 0.208 82 K C 2.221 178.702 176.600 -0.199 0.000 1.048 82 K CA 1.669 57.807 56.287 -0.249 0.000 0.928 82 K CB -0.216 32.189 32.500 -0.158 0.000 0.713 82 K HN 0.475 nan 8.250 nan 0.000 0.442 83 Q N 0.829 120.535 119.800 -0.157 0.000 2.046 83 Q HA -0.088 4.253 4.340 0.001 0.000 0.200 83 Q C 2.304 178.236 176.000 -0.114 0.000 0.975 83 Q CA 1.300 57.037 55.803 -0.111 0.000 0.836 83 Q CB -0.489 28.203 28.738 -0.077 0.000 0.896 83 Q HN 0.351 nan 8.270 nan 0.000 0.428 84 L N 0.329 121.465 121.223 -0.146 0.000 2.046 84 L HA -0.131 4.209 4.340 0.001 0.000 0.208 84 L C 2.646 179.456 176.870 -0.098 0.000 1.077 84 L CA 1.102 55.895 54.840 -0.078 0.000 0.747 84 L CB -0.437 41.618 42.059 -0.006 0.000 0.896 84 L HN 0.177 nan 8.230 nan 0.000 0.432 85 R N 0.068 120.373 120.500 -0.325 0.000 2.127 85 R HA -0.128 4.213 4.340 0.001 0.000 0.238 85 R C 2.159 178.406 176.300 -0.088 0.000 1.134 85 R CA 1.306 57.264 56.100 -0.237 0.000 0.975 85 R CB -0.314 29.769 30.300 -0.361 0.000 0.865 85 R HN 0.363 nan 8.270 nan 0.000 0.447 86 A N 0.636 123.402 122.820 -0.090 0.000 2.218 86 A HA 0.129 4.450 4.320 0.001 0.000 0.209 86 A C 0.930 178.501 177.584 -0.021 0.000 1.168 86 A CA -0.078 51.927 52.037 -0.052 0.000 0.804 86 A CB 0.047 19.011 19.000 -0.060 0.000 0.834 86 A HN 0.085 nan 8.150 nan 0.000 0.482 87 L N 0.983 122.203 121.223 -0.006 0.000 2.483 87 L HA 0.183 4.523 4.340 0.001 0.000 0.275 87 L C -2.129 174.757 176.870 0.026 0.000 1.220 87 L CA -1.561 53.289 54.840 0.016 0.000 0.833 87 L CB 0.301 42.383 42.059 0.038 0.000 1.102 87 L HN 0.102 nan 8.230 nan 0.000 0.490 88 P HA 0.243 nan 4.420 nan 0.000 0.281 88 P C -0.924 176.394 177.300 0.030 0.000 1.286 88 P CA 0.118 63.231 63.100 0.021 0.000 0.772 88 P CB 0.602 32.311 31.700 0.014 0.000 0.862 89 M N 2.065 121.686 119.600 0.035 0.000 2.243 89 M HA 0.181 4.661 4.480 0.001 0.000 0.324 89 M C 1.427 177.739 176.300 0.020 0.000 1.031 89 M CA -0.651 54.671 55.300 0.036 0.000 0.949 89 M CB 2.267 34.904 32.600 0.062 0.000 1.615 89 M HN 0.341 nan 8.290 nan 0.000 0.430 90 E N 2.389 122.593 120.200 0.007 0.000 2.048 90 E HA -0.168 4.183 4.350 0.001 0.000 0.202 90 E C 0.410 177.010 176.600 -0.001 0.000 1.021 90 E CA 1.638 58.036 56.400 -0.002 0.000 0.825 90 E CB 0.273 29.964 29.700 -0.015 0.000 0.756 90 E HN 0.669 nan 8.360 nan 0.000 0.454 91 K N 0.057 120.455 120.400 -0.003 0.000 2.267 91 K HA 0.407 4.728 4.320 0.001 0.000 0.246 91 K C -0.426 176.181 176.600 0.012 0.000 0.954 91 K CA -0.436 55.851 56.287 -0.000 0.000 0.824 91 K CB 1.378 33.869 32.500 -0.015 0.000 1.167 91 K HN -0.054 nan 8.250 nan 0.000 0.431 92 T N 2.049 116.615 114.554 0.020 0.000 2.817 92 T HA 0.389 4.739 4.350 0.001 0.000 0.293 92 T C 0.148 174.842 174.700 -0.010 0.000 0.964 92 T CA -0.075 62.050 62.100 0.042 0.000 1.085 92 T CB 0.620 69.530 68.868 0.069 0.000 0.921 92 T HN 0.652 nan 8.240 nan 0.000 0.502 93 S N 3.369 119.020 115.700 -0.081 0.000 2.617 93 S HA 0.328 4.799 4.470 0.001 0.000 0.269 93 S C 0.219 174.570 174.600 -0.415 0.000 1.292 93 S CA -0.899 57.108 58.200 -0.320 0.000 1.010 93 S CB 0.540 63.370 63.200 -0.616 0.000 0.944 93 S HN 0.443 nan 8.310 nan 0.000 0.536 94 K N 1.187 121.376 120.400 -0.353 0.000 2.130 94 K HA 0.453 4.774 4.320 0.001 0.000 0.268 94 K C -1.218 175.112 176.600 -0.451 0.000 0.983 94 K CA -0.051 56.121 56.287 -0.192 0.000 0.893 94 K CB 0.760 33.333 32.500 0.123 0.000 1.066 94 K HN 0.446 nan 8.250 nan 0.000 0.450 95 F N 0.751 120.714 119.950 0.022 0.000 2.482 95 F HA 0.321 4.849 4.527 0.001 0.000 0.331 95 F C -0.037 175.866 175.800 0.172 0.000 1.115 95 F CA -1.022 57.001 58.000 0.038 0.000 0.955 95 F CB 1.743 40.722 39.000 -0.036 0.000 1.136 95 F HN -0.003 nan 8.300 nan 0.000 0.452 96 V N 2.777 122.835 119.914 0.241 0.000 2.487 96 V HA 0.741 4.861 4.120 0.001 0.000 0.298 96 V C -0.130 175.984 176.094 0.033 0.000 1.028 96 V CA -1.095 61.267 62.300 0.103 0.000 0.860 96 V CB 1.440 33.185 31.823 -0.130 0.000 0.991 96 V HN 0.888 nan 8.190 nan 0.000 0.427 97 A N 4.397 126.964 122.820 -0.422 0.000 2.328 97 A HA 0.746 5.067 4.320 0.001 0.000 0.284 97 A C -0.440 177.052 177.584 -0.154 0.000 1.160 97 A CA -0.358 51.236 52.037 -0.737 0.000 0.818 97 A CB 0.843 19.152 19.000 -1.152 0.000 1.087 97 A HN 0.765 nan 8.150 nan 0.000 0.504 98 V N 2.636 122.528 119.914 -0.037 0.000 2.376 98 V HA 0.550 4.671 4.120 0.001 0.000 0.287 98 V C 0.182 176.295 176.094 0.032 0.000 1.015 98 V CA -0.234 62.108 62.300 0.071 0.000 0.834 98 V CB 1.145 33.091 31.823 0.205 0.000 1.001 98 V HN 0.935 nan 8.190 nan 0.000 0.428 99 S N 3.068 118.774 115.700 0.011 0.000 2.542 99 S HA 0.663 5.134 4.470 0.001 0.000 0.293 99 S C 1.148 175.713 174.600 -0.058 0.000 1.089 99 S CA 0.200 58.408 58.200 0.012 0.000 0.961 99 S CB 1.985 65.208 63.200 0.038 0.000 1.062 99 S HN 0.872 nan 8.310 nan 0.000 0.483 100 G N 1.942 110.671 108.800 -0.119 0.000 2.511 100 G HA2 0.180 4.141 3.960 0.001 0.000 0.217 100 G HA3 0.180 4.141 3.960 0.001 0.000 0.217 100 G C 0.020 174.514 174.900 -0.676 0.000 1.133 100 G CA 0.476 45.310 45.100 -0.444 0.000 0.792 100 G HN 0.518 nan 8.290 nan 0.000 0.539 104 N N 1.549 120.280 118.700 0.052 0.000 2.137 104 N HA -0.156 4.584 4.740 0.001 0.000 0.190 104 N C 1.694 177.217 175.510 0.021 0.000 1.017 104 N CA 2.188 55.241 53.050 0.005 0.000 0.859 104 N CB -0.224 38.218 38.487 -0.076 0.000 1.002 104 N HN 0.799 nan 8.380 nan 0.000 0.428 105 D N 1.027 121.474 120.400 0.079 0.000 2.355 105 D HA 0.261 4.902 4.640 0.001 0.000 0.206 105 D C 0.838 177.180 176.300 0.071 0.000 1.010 105 D CA 0.038 54.089 54.000 0.086 0.000 0.875 105 D CB 0.055 40.942 40.800 0.145 0.000 0.966 105 D HN 0.064 nan 8.370 nan 0.000 0.512 106 L N 1.191 122.444 121.223 0.051 0.000 2.313 106 L HA 0.621 4.961 4.340 0.001 0.000 0.273 106 L C 1.095 177.980 176.870 0.025 0.000 1.028 106 L CA -0.956 53.910 54.840 0.043 0.000 0.871 106 L CB 1.596 43.648 42.059 -0.011 0.000 1.242 106 L HN 0.219 nan 8.230 nan 0.000 0.434 107 G N 1.032 109.860 108.800 0.047 0.000 2.574 107 G HA2 0.156 4.117 3.960 0.001 0.000 0.248 107 G HA3 0.156 4.117 3.960 0.001 0.000 0.248 107 G C 0.678 175.599 174.900 0.036 0.000 1.422 107 G CA -0.392 44.726 45.100 0.030 0.000 1.051 107 G HN 0.583 nan 8.290 nan 0.000 0.560 108 K N -0.476 119.941 120.400 0.027 0.000 2.032 108 K HA -0.119 4.202 4.320 0.001 0.000 0.209 108 K C 2.196 178.825 176.600 0.048 0.000 1.048 108 K CA 1.919 58.222 56.287 0.027 0.000 0.927 108 K CB -0.174 32.336 32.500 0.016 0.000 0.712 108 K HN 0.551 nan 8.250 nan 0.000 0.441 109 E N -0.358 119.873 120.200 0.052 0.000 2.106 109 E HA -0.158 4.192 4.350 0.001 0.000 0.192 109 E C 1.935 178.601 176.600 0.109 0.000 0.984 109 E CA 0.844 57.276 56.400 0.053 0.000 0.806 109 E CB -0.028 29.692 29.700 0.032 0.000 0.750 109 E HN 0.450 nan 8.360 nan 0.000 0.458 110 A N 0.917 123.844 122.820 0.178 0.000 1.877 110 A HA -0.199 4.122 4.320 0.001 0.000 0.216 110 A C 2.503 180.360 177.584 0.454 0.000 1.186 110 A CA 1.266 53.525 52.037 0.371 0.000 0.620 110 A CB -0.944 18.251 19.000 0.324 0.000 0.822 110 A HN 0.362 nan 8.150 nan 0.000 0.443 111 C N -0.456 118.997 119.300 0.254 0.000 2.391 111 C HA -0.161 4.300 4.460 0.001 0.000 0.276 111 C C 2.663 177.809 174.990 0.259 0.000 1.217 111 C CA 1.443 60.593 59.018 0.220 0.000 1.766 111 C CB -1.406 26.357 27.740 0.038 0.000 2.046 111 C HN 0.689 nan 8.230 nan 0.000 0.475 112 E N 0.023 120.313 120.200 0.151 0.000 2.112 112 E HA -0.054 4.297 4.350 0.001 0.000 0.190 112 E C 1.868 178.492 176.600 0.040 0.000 0.979 112 E CA 0.883 57.331 56.400 0.079 0.000 0.814 112 E CB -0.088 29.631 29.700 0.032 0.000 0.762 112 E HN 0.619 nan 8.360 nan 0.000 0.460 113 L N -0.293 120.936 121.223 0.011 0.000 2.477 113 L HA 0.147 4.488 4.340 0.001 0.000 0.220 113 L C 0.154 176.827 176.870 -0.327 0.000 1.106 113 L CA -0.092 54.632 54.840 -0.193 0.000 0.851 113 L CB 0.342 42.211 42.059 -0.317 0.000 0.994 113 L HN -0.038 nan 8.230 nan 0.000 0.462 114 F N -0.474 119.476 119.950 0.001 0.000 2.432 114 F HA 0.199 4.727 4.527 0.001 0.000 0.329 114 F C 1.265 176.889 175.800 -0.294 0.000 1.076 114 F CA -0.569 57.367 58.000 -0.107 0.000 1.018 114 F CB 0.965 39.870 39.000 -0.157 0.000 1.201 114 F HN -0.138 nan 8.300 nan 0.000 0.489 115 D N 0.919 121.219 120.400 -0.167 0.000 2.277 115 D HA 0.070 4.711 4.640 0.001 0.000 0.209 115 D C -0.266 175.385 176.300 -1.082 0.000 0.970 115 D CA 1.229 54.897 54.000 -0.553 0.000 0.874 115 D CB 0.425 40.921 40.800 -0.508 0.000 0.982 115 D HN 0.154 nan 8.370 nan 0.000 0.504 116 F N -0.672 118.968 119.950 -0.517 0.000 2.626 116 F HA 0.430 4.958 4.527 0.001 0.000 0.311 116 F C -1.036 174.338 175.800 -0.710 0.000 1.088 116 F CA -1.222 56.475 58.000 -0.505 0.000 0.949 116 F CB 1.428 40.340 39.000 -0.147 0.000 1.322 116 F HN -0.296 nan 8.300 nan 0.000 0.461 117 Y N 1.520 121.956 120.300 0.227 0.000 2.421 117 Y HA 0.728 5.279 4.550 0.001 0.000 0.339 117 Y C -0.996 174.957 175.900 0.088 0.000 0.996 117 Y CA -0.977 57.171 58.100 0.079 0.000 1.046 117 Y CB 1.798 40.275 38.460 0.030 0.000 1.226 117 Y HN 0.329 nan 8.280 nan 0.000 0.445 118 L N 2.559 123.887 121.223 0.175 0.000 2.381 118 L HA 0.553 4.894 4.340 0.001 0.000 0.268 118 L C -0.671 176.228 176.870 0.049 0.000 0.997 118 L CA -0.803 54.100 54.840 0.104 0.000 0.818 118 L CB 2.593 44.715 42.059 0.105 0.000 1.310 118 L HN 0.666 nan 8.230 nan 0.000 0.416 119 E N 2.501 122.703 120.200 0.003 0.000 2.171 119 E HA 0.316 4.667 4.350 0.001 0.000 0.271 119 E C -1.037 175.513 176.600 -0.083 0.000 0.916 119 E CA -0.786 55.591 56.400 -0.038 0.000 0.774 119 E CB 1.545 31.221 29.700 -0.038 0.000 1.128 119 E HN 0.390 nan 8.360 nan 0.000 0.403 120 K N 3.814 124.149 120.400 -0.108 0.000 2.355 120 K HA 0.178 4.499 4.320 0.001 0.000 0.270 120 K C -2.019 174.499 176.600 -0.137 0.000 1.003 120 K CA -1.141 55.067 56.287 -0.132 0.000 0.957 120 K CB 0.186 32.609 32.500 -0.128 0.000 0.939 120 K HN 0.384 nan 8.250 nan 0.000 0.482 121 P HA 0.175 nan 4.420 nan 0.000 0.278 121 P C -0.581 176.617 177.300 -0.170 0.000 1.238 121 P CA -0.418 62.599 63.100 -0.137 0.000 0.794 121 P CB 0.636 32.267 31.700 -0.115 0.000 0.955 122 I N 3.055 123.478 120.570 -0.244 0.000 2.519 122 I HA 0.236 4.407 4.170 0.001 0.000 0.287 122 I C 0.798 176.741 176.117 -0.289 0.000 1.047 122 I CA 0.214 61.313 61.300 -0.334 0.000 1.381 122 I CB 0.481 38.091 38.000 -0.650 0.000 1.417 122 I HN 0.557 nan 8.210 nan 0.000 0.540 123 D N 3.844 124.095 120.400 -0.247 0.000 2.596 123 D HA 0.292 4.933 4.640 0.001 0.000 0.262 123 D C 0.582 176.773 176.300 -0.180 0.000 1.210 123 D CA -0.679 53.203 54.000 -0.196 0.000 0.873 123 D CB 0.750 41.469 40.800 -0.135 0.000 1.408 123 D HN 0.266 nan 8.370 nan 0.000 0.441 124 I N 0.437 120.920 120.570 -0.145 0.000 2.335 124 I HA -0.223 3.947 4.170 0.001 0.000 0.251 124 I C 2.313 178.370 176.117 -0.101 0.000 1.129 124 I CA 1.889 63.115 61.300 -0.123 0.000 1.402 124 I CB -0.166 37.779 38.000 -0.092 0.000 1.069 124 I HN 0.627 nan 8.210 nan 0.000 0.424 125 A N -0.173 122.595 122.820 -0.085 0.000 1.929 125 A HA -0.167 4.153 4.320 0.001 0.000 0.216 125 A C 2.458 180.006 177.584 -0.060 0.000 1.176 125 A CA 1.771 53.770 52.037 -0.062 0.000 0.628 125 A CB -0.649 18.320 19.000 -0.050 0.000 0.816 125 A HN 0.499 nan 8.150 nan 0.000 0.444 126 S N -0.357 115.298 115.700 -0.075 0.000 2.425 126 S HA 0.069 4.540 4.470 0.001 0.000 0.225 126 S C 1.851 176.413 174.600 -0.064 0.000 1.024 126 S CA 0.938 59.103 58.200 -0.058 0.000 0.951 126 S CB -0.543 62.617 63.200 -0.066 0.000 0.796 126 S HN 0.401 nan 8.310 nan 0.000 0.498 127 L N 1.464 122.622 121.223 -0.108 0.000 2.056 127 L HA -0.029 4.312 4.340 0.001 0.000 0.207 127 L C 3.178 179.976 176.870 -0.120 0.000 1.078 127 L CA 1.602 56.368 54.840 -0.123 0.000 0.749 127 L CB -0.520 41.420 42.059 -0.199 0.000 0.901 127 L HN 0.389 nan 8.230 nan 0.000 0.433 128 E N 0.773 120.912 120.200 -0.101 0.000 2.070 128 E HA -0.226 4.124 4.350 0.001 0.000 0.197 128 E C -0.585 175.977 176.600 -0.064 0.000 1.004 128 E CA 1.928 58.281 56.400 -0.079 0.000 0.805 128 E CB -1.059 28.609 29.700 -0.053 0.000 0.744 128 E HN 0.327 nan 8.360 nan 0.000 0.451 129 P HA -0.105 nan 4.420 nan 0.000 0.218 129 P C 1.843 179.084 177.300 -0.098 0.000 1.149 129 P CA 1.076 64.155 63.100 -0.034 0.000 0.817 129 P CB -0.230 31.472 31.700 0.003 0.000 0.785 130 I N -1.070 119.389 120.570 -0.185 0.000 2.179 130 I HA -0.222 3.949 4.170 0.001 0.000 0.242 130 I C 2.110 178.000 176.117 -0.377 0.000 1.088 130 I CA 1.190 62.203 61.300 -0.478 0.000 1.357 130 I CB -0.714 37.039 38.000 -0.413 0.000 1.051 130 I HN -0.124 nan 8.210 nan 0.000 0.409 131 L N 0.087 121.196 121.223 -0.189 0.000 2.217 131 L HA -0.153 4.188 4.340 0.001 0.000 0.211 131 L C 2.445 179.351 176.870 0.060 0.000 1.107 131 L CA 1.547 56.357 54.840 -0.050 0.000 0.783 131 L CB -1.000 40.936 42.059 -0.205 0.000 0.919 131 L HN 0.284 nan 8.230 nan 0.000 0.442 132 Q N -1.139 118.658 119.800 -0.004 0.000 2.083 132 Q HA -0.128 4.213 4.340 0.001 0.000 0.198 132 Q C 2.245 178.267 176.000 0.036 0.000 0.969 132 Q CA 1.497 57.318 55.803 0.030 0.000 0.838 132 Q CB 0.206 28.955 28.738 0.018 0.000 0.900 132 Q HN 0.470 nan 8.270 nan 0.000 0.436 133 S N 0.738 116.443 115.700 0.007 0.000 2.356 133 S HA -0.123 4.348 4.470 0.001 0.000 0.223 133 S C 1.852 176.513 174.600 0.102 0.000 1.032 133 S CA 1.054 59.301 58.200 0.079 0.000 1.005 133 S CB -0.228 63.072 63.200 0.168 0.000 0.867 133 S HN 0.359 nan 8.310 nan 0.000 0.449 134 I N 1.296 121.893 120.570 0.045 0.000 2.361 134 I HA -0.134 4.037 4.170 0.001 0.000 0.251 134 I C 1.433 177.602 176.117 0.086 0.000 1.133 134 I CA 0.912 62.268 61.300 0.094 0.000 1.413 134 I CB -0.309 37.754 38.000 0.105 0.000 1.073 134 I HN 0.321 nan 8.210 nan 0.000 0.424 135 E N 0.000 120.251 120.200 0.086 0.000 2.725 135 E HA 0.000 4.351 4.350 0.001 0.000 0.291 135 E CA 0.000 56.434 56.400 0.057 0.000 0.976 135 E CB 0.000 29.742 29.700 0.070 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440