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 3hnw_1_B DATA FIRST_RESID 6 DATA SEQUENCE TAEVILGGKV IKLGGYESEE YLQRVASYIN NKITEFNKEE SYRRXSAELR DATA SEQUENCE TDXXYLNIAD DYFKAKKXAD SLSLDIENKD KEIYDLKHEL IAAQIKAESS DATA SEQUENCE AKEIKELKSE INKYQKNIVK LETELNDS 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.742 174.700 0.070 0.000 1.109 6 T CA 0.000 62.143 62.100 0.072 0.000 1.349 6 T CB 0.000 68.895 68.868 0.045 0.000 0.612 7 A N 1.759 124.606 122.820 0.044 0.000 2.567 7 A HA 0.765 5.085 4.320 0.001 0.000 0.291 7 A C -2.163 175.415 177.584 -0.009 0.000 1.048 7 A CA -0.752 51.300 52.037 0.025 0.000 0.661 7 A CB 1.465 20.488 19.000 0.039 0.000 1.288 7 A HN 1.161 nan 8.150 nan 0.000 0.424 8 E N -0.027 120.164 120.200 -0.015 0.000 2.343 8 E HA 0.569 4.919 4.350 0.001 0.000 0.260 8 E C -1.025 175.556 176.600 -0.031 0.000 0.908 8 E CA -0.675 55.711 56.400 -0.024 0.000 0.814 8 E CB 1.777 31.470 29.700 -0.011 0.000 1.302 8 E HN 1.234 nan 8.360 nan 0.000 0.408 9 V N 3.524 123.409 119.914 -0.049 0.000 2.914 9 V HA 0.575 4.695 4.120 0.001 0.000 0.314 9 V C -0.946 175.122 176.094 -0.043 0.000 1.084 9 V CA -1.141 61.127 62.300 -0.052 0.000 0.963 9 V CB 1.628 33.398 31.823 -0.089 0.000 1.025 9 V HN 0.788 nan 8.190 nan 0.000 0.432 10 I N 6.027 126.576 120.570 -0.034 0.000 2.416 10 I HA 0.343 4.514 4.170 0.001 0.000 0.288 10 I C -0.367 175.731 176.117 -0.031 0.000 1.051 10 I CA 0.189 61.473 61.300 -0.027 0.000 1.375 10 I CB 0.828 38.816 38.000 -0.020 0.000 1.407 10 I HN 0.368 nan 8.210 nan 0.000 0.516 11 L N 5.919 127.126 121.223 -0.027 0.000 2.404 11 L HA 0.426 4.766 4.340 0.001 0.000 0.272 11 L C 0.506 177.369 176.870 -0.011 0.000 0.980 11 L CA -0.465 54.361 54.840 -0.023 0.000 0.836 11 L CB 1.777 43.819 42.059 -0.027 0.000 1.238 11 L HN 0.886 nan 8.230 nan 0.000 0.408 12 G N 2.515 111.311 108.800 -0.007 0.000 2.314 12 G HA2 -0.136 3.824 3.960 0.001 0.000 0.292 12 G HA3 -0.136 3.824 3.960 0.001 0.000 0.292 12 G C 0.893 175.793 174.900 0.001 0.000 1.059 12 G CA 0.551 45.653 45.100 0.002 0.000 0.982 12 G HN 1.420 nan 8.290 nan 0.000 0.505 13 G N -1.135 107.662 108.800 -0.005 0.000 2.162 13 G HA2 -0.092 3.868 3.960 0.001 0.000 0.260 13 G HA3 -0.092 3.868 3.960 0.001 0.000 0.260 13 G C 0.372 175.269 174.900 -0.005 0.000 0.976 13 G CA 1.438 46.535 45.100 -0.004 0.000 0.655 13 G HN 1.959 nan 8.290 nan 0.000 0.533 14 K N 0.213 120.608 120.400 -0.007 0.000 2.435 14 K HA 0.683 5.004 4.320 0.001 0.000 0.251 14 K C -0.482 176.110 176.600 -0.012 0.000 0.954 14 K CA -0.796 55.486 56.287 -0.008 0.000 0.820 14 K CB 2.096 34.592 32.500 -0.006 0.000 1.292 14 K HN 0.299 nan 8.250 nan 0.000 0.436 15 V N 4.003 123.910 119.914 -0.012 0.000 2.488 15 V HA 0.245 4.365 4.120 0.001 0.000 0.277 15 V C 0.327 176.410 176.094 -0.019 0.000 1.046 15 V CA -0.520 61.771 62.300 -0.016 0.000 0.986 15 V CB 0.432 32.248 31.823 -0.012 0.000 0.989 15 V HN 0.557 nan 8.190 nan 0.000 0.475 16 I N 4.902 125.455 120.570 -0.028 0.000 2.693 16 I HA 0.548 4.719 4.170 0.001 0.000 0.303 16 I C -0.072 176.021 176.117 -0.041 0.000 1.025 16 I CA -1.030 60.250 61.300 -0.033 0.000 1.086 16 I CB 2.164 40.138 38.000 -0.043 0.000 1.268 16 I HN 0.571 nan 8.210 nan 0.000 0.440 17 K N 5.085 125.464 120.400 -0.034 0.000 2.244 17 K HA 0.679 5.000 4.320 0.001 0.000 0.260 17 K C -1.179 175.400 176.600 -0.036 0.000 0.951 17 K CA -0.595 55.674 56.287 -0.030 0.000 0.826 17 K CB 2.201 34.694 32.500 -0.011 0.000 1.108 17 K HN 0.338 nan 8.250 nan 0.000 0.433 18 L N 2.470 123.665 121.223 -0.046 0.000 2.433 18 L HA 0.285 4.625 4.340 0.001 0.000 0.256 18 L C 0.272 177.174 176.870 0.054 0.000 1.063 18 L CA -0.410 54.404 54.840 -0.043 0.000 0.922 18 L CB 1.627 43.556 42.059 -0.218 0.000 1.238 18 L HN 0.822 nan 8.230 nan 0.000 0.466 19 G N 0.266 109.105 108.800 0.065 0.000 2.484 19 G HA2 0.384 4.344 3.960 0.001 0.000 0.235 19 G HA3 0.384 4.344 3.960 0.001 0.000 0.235 19 G C 0.967 175.958 174.900 0.151 0.000 1.282 19 G CA 0.739 45.892 45.100 0.088 0.000 0.857 19 G HN 0.928 nan 8.290 nan 0.000 0.571 20 G N 0.505 109.393 108.800 0.146 0.000 2.284 20 G HA2 -0.254 3.706 3.960 0.001 0.000 0.216 20 G HA3 -0.254 3.706 3.960 0.001 0.000 0.216 20 G C 0.386 175.382 174.900 0.160 0.000 1.009 20 G CA 0.132 45.320 45.100 0.148 0.000 0.625 20 G HN 0.756 nan 8.290 nan 0.000 0.501 21 Y N 2.203 122.524 120.300 0.035 0.000 2.585 21 Y HA 0.364 4.915 4.550 0.002 0.000 0.354 21 Y C 1.644 177.569 175.900 0.042 0.000 1.024 21 Y CA 0.337 58.469 58.100 0.053 0.000 1.321 21 Y CB 0.850 39.353 38.460 0.070 0.000 1.151 21 Y HN 0.329 nan 8.280 nan 0.000 0.525 22 E N 1.823 122.044 120.200 0.035 0.000 2.204 22 E HA -0.172 4.179 4.350 0.001 0.000 0.195 22 E C 0.174 176.801 176.600 0.046 0.000 0.990 22 E CA 0.755 57.165 56.400 0.016 0.000 0.821 22 E CB 0.282 29.953 29.700 -0.048 0.000 0.750 22 E HN 0.403 nan 8.360 nan 0.000 0.477 23 S N 0.049 115.801 115.700 0.087 0.000 2.539 23 S HA 0.137 4.607 4.470 0.001 0.000 0.235 23 S C 0.164 174.887 174.600 0.206 0.000 1.326 23 S CA -0.623 57.646 58.200 0.116 0.000 1.183 23 S CB 1.245 64.496 63.200 0.084 0.000 1.073 23 S HN 0.221 nan 8.310 nan 0.000 0.480 24 E N 2.479 122.776 120.200 0.161 0.000 2.338 24 E HA -0.137 4.214 4.350 0.001 0.000 0.197 24 E C 1.626 178.303 176.600 0.128 0.000 1.007 24 E CA 0.793 57.285 56.400 0.154 0.000 0.849 24 E CB 0.098 29.854 29.700 0.093 0.000 0.774 24 E HN 0.882 nan 8.360 nan 0.000 0.506 25 E N -0.287 119.987 120.200 0.123 0.000 2.085 25 E HA -0.250 4.100 4.350 0.001 0.000 0.194 25 E C 1.773 178.456 176.600 0.139 0.000 0.994 25 E CA 1.156 57.619 56.400 0.106 0.000 0.801 25 E CB -0.184 29.573 29.700 0.095 0.000 0.743 25 E HN 0.389 nan 8.360 nan 0.000 0.453 26 Y N 0.932 121.276 120.300 0.074 0.000 2.184 26 Y HA -0.173 4.377 4.550 0.001 0.000 0.290 26 Y C 2.154 178.143 175.900 0.148 0.000 1.129 26 Y CA 1.413 59.565 58.100 0.086 0.000 1.144 26 Y CB -0.426 38.071 38.460 0.062 0.000 0.995 26 Y HN 0.167 nan 8.280 nan 0.000 0.513 27 L N 0.612 121.981 121.223 0.243 0.000 2.081 27 L HA -0.248 4.092 4.340 0.001 0.000 0.212 27 L C 1.926 178.762 176.870 -0.056 0.000 1.080 27 L CA 1.949 56.870 54.840 0.135 0.000 0.754 27 L CB -0.841 41.321 42.059 0.172 0.000 0.893 27 L HN 0.306 nan 8.230 nan 0.000 0.433 28 Q N -0.635 119.156 119.800 -0.016 0.000 2.212 28 Q HA -0.099 4.241 4.340 0.001 0.000 0.199 28 Q C 2.428 178.402 176.000 -0.044 0.000 0.950 28 Q CA 1.001 56.787 55.803 -0.029 0.000 0.863 28 Q CB -0.206 28.533 28.738 0.000 0.000 0.944 28 Q HN 0.524 nan 8.270 nan 0.000 0.465 29 R N 0.041 120.502 120.500 -0.064 0.000 2.096 29 R HA -0.137 4.204 4.340 0.001 0.000 0.240 29 R C 2.337 178.567 176.300 -0.117 0.000 1.139 29 R CA 1.624 57.673 56.100 -0.084 0.000 0.952 29 R CB -0.212 30.036 30.300 -0.086 0.000 0.854 29 R HN 0.062 nan 8.270 nan 0.000 0.436 30 V N 0.341 120.110 119.914 -0.242 0.000 2.244 30 V HA -0.204 3.916 4.120 0.001 0.000 0.244 30 V C 2.359 178.471 176.094 0.029 0.000 1.042 30 V CA 1.839 64.045 62.300 -0.158 0.000 1.006 30 V CB -0.967 30.696 31.823 -0.266 0.000 0.641 30 V HN 0.484 nan 8.190 nan 0.000 0.446 31 A N -0.038 122.760 122.820 -0.035 0.000 1.881 31 A HA -0.358 3.963 4.320 0.001 0.000 0.219 31 A C 2.554 180.141 177.584 0.005 0.000 1.215 31 A CA 2.905 54.929 52.037 -0.021 0.000 0.648 31 A CB -1.323 17.644 19.000 -0.055 0.000 0.832 31 A HN 0.496 nan 8.150 nan 0.000 0.455 32 S N -1.798 113.905 115.700 0.005 0.000 2.393 32 S HA -0.311 4.159 4.470 0.001 0.000 0.234 32 S C 1.883 176.506 174.600 0.038 0.000 1.064 32 S CA 2.315 60.524 58.200 0.015 0.000 1.088 32 S CB -0.651 62.560 63.200 0.019 0.000 0.939 32 S HN 0.798 nan 8.310 nan 0.000 0.448 33 Y N 1.204 121.470 120.300 -0.057 0.000 2.224 33 Y HA -0.022 4.528 4.550 0.000 0.000 0.289 33 Y C 1.851 177.729 175.900 -0.037 0.000 1.146 33 Y CA 1.677 59.748 58.100 -0.047 0.000 1.182 33 Y CB -0.385 38.046 38.460 -0.049 0.000 0.983 33 Y HN 0.351 nan 8.280 nan 0.000 0.524 34 I N 0.280 120.736 120.570 -0.190 0.000 2.233 34 I HA -0.277 3.893 4.170 0.001 0.000 0.243 34 I C 1.880 177.896 176.117 -0.169 0.000 1.093 34 I CA 1.131 62.287 61.300 -0.239 0.000 1.380 34 I CB -0.466 37.506 38.000 -0.046 0.000 1.067 34 I HN 0.211 nan 8.210 nan 0.000 0.413 35 N N 1.016 119.657 118.700 -0.097 0.000 2.166 35 N HA -0.219 4.522 4.740 0.001 0.000 0.186 35 N C 1.583 177.032 175.510 -0.102 0.000 1.019 35 N CA 1.433 54.439 53.050 -0.073 0.000 0.856 35 N CB -0.807 37.653 38.487 -0.045 0.000 0.993 35 N HN 0.385 nan 8.380 nan 0.000 0.426 36 N N 1.060 119.682 118.700 -0.130 0.000 2.069 36 N HA -0.130 4.610 4.740 0.001 0.000 0.191 36 N C 1.453 176.827 175.510 -0.226 0.000 1.031 36 N CA 1.369 54.329 53.050 -0.150 0.000 0.852 36 N CB 0.147 38.558 38.487 -0.126 0.000 1.018 36 N HN 0.183 nan 8.380 nan 0.000 0.423 37 K N 0.123 120.335 120.400 -0.313 0.000 1.985 37 K HA -0.073 4.248 4.320 0.001 0.000 0.210 37 K C 2.087 178.496 176.600 -0.318 0.000 1.047 37 K CA 1.539 57.570 56.287 -0.427 0.000 0.932 37 K CB -0.319 31.920 32.500 -0.435 0.000 0.716 37 K HN 0.240 nan 8.250 nan 0.000 0.439 38 I N 1.074 121.586 120.570 -0.096 0.000 2.236 38 I HA -0.348 3.822 4.170 0.001 0.000 0.249 38 I C 2.222 178.307 176.117 -0.054 0.000 1.102 38 I CA 1.382 62.699 61.300 0.028 0.000 1.365 38 I CB -0.427 37.587 38.000 0.024 0.000 1.051 38 I HN 0.256 nan 8.210 nan 0.000 0.420 39 T N -0.373 114.118 114.554 -0.105 0.000 2.851 39 T HA -0.072 4.278 4.350 0.001 0.000 0.262 39 T C 1.736 176.359 174.700 -0.129 0.000 1.043 39 T CA 0.877 62.922 62.100 -0.093 0.000 1.140 39 T CB -0.037 68.782 68.868 -0.081 0.000 0.872 39 T HN 0.245 nan 8.240 nan 0.000 0.446 40 E N 0.845 120.920 120.200 -0.208 0.000 2.204 40 E HA 0.017 4.368 4.350 0.001 0.000 0.194 40 E C 1.690 178.149 176.600 -0.235 0.000 0.989 40 E CA 0.650 56.910 56.400 -0.233 0.000 0.824 40 E CB -0.368 29.143 29.700 -0.315 0.000 0.756 40 E HN 0.436 nan 8.360 nan 0.000 0.477 41 F N 1.676 121.402 119.950 -0.373 0.000 2.234 41 F HA -0.014 4.513 4.527 -0.000 0.000 0.296 41 F C 1.827 177.222 175.800 -0.675 0.000 1.089 41 F CA 0.610 58.184 58.000 -0.709 0.000 1.343 41 F CB -0.447 37.794 39.000 -1.265 0.000 1.040 41 F HN 0.016 nan 8.300 nan 0.000 0.498 42 N N 0.374 118.953 118.700 -0.202 0.000 2.453 42 N HA -0.116 4.624 4.740 0.001 0.000 0.183 42 N C 1.588 177.104 175.510 0.010 0.000 1.041 42 N CA 0.654 53.688 53.050 -0.028 0.000 0.900 42 N CB -0.287 38.213 38.487 0.021 0.000 0.961 42 N HN 0.316 nan 8.380 nan 0.000 0.443 43 K N 0.392 120.779 120.400 -0.022 0.000 2.211 43 K HA -0.014 4.306 4.320 0.001 0.000 0.203 43 K C 0.067 176.681 176.600 0.023 0.000 1.050 43 K CA 0.657 56.941 56.287 -0.004 0.000 0.945 43 K CB 0.175 32.660 32.500 -0.024 0.000 0.732 43 K HN 0.156 nan 8.250 nan 0.000 0.451 44 E N 1.103 121.329 120.200 0.043 0.000 2.229 44 E HA -0.022 4.329 4.350 0.001 0.000 0.283 44 E C 0.315 176.977 176.600 0.102 0.000 1.030 44 E CA 0.140 56.585 56.400 0.075 0.000 0.836 44 E CB 1.612 31.374 29.700 0.103 0.000 1.068 44 E HN 0.202 nan 8.360 nan 0.000 0.401 45 E N 2.192 122.435 120.200 0.071 0.000 2.208 45 E HA -0.150 4.200 4.350 0.001 0.000 0.193 45 E C 1.221 177.860 176.600 0.064 0.000 0.988 45 E CA 1.094 57.531 56.400 0.061 0.000 0.828 45 E CB 0.314 30.036 29.700 0.037 0.000 0.763 45 E HN 0.448 nan 8.360 nan 0.000 0.478 46 S N -0.203 115.539 115.700 0.070 0.000 2.382 46 S HA -0.217 4.253 4.470 0.001 0.000 0.228 46 S C 1.893 176.532 174.600 0.065 0.000 1.027 46 S CA 1.044 59.278 58.200 0.056 0.000 0.991 46 S CB -0.665 62.568 63.200 0.054 0.000 0.823 46 S HN 0.488 nan 8.310 nan 0.000 0.469 47 Y N 2.861 123.139 120.300 -0.037 0.000 2.130 47 Y HA 0.009 4.559 4.550 -0.000 0.000 0.287 47 Y C 2.610 178.466 175.900 -0.073 0.000 1.124 47 Y CA 1.379 59.427 58.100 -0.086 0.000 1.118 47 Y CB -0.294 38.114 38.460 -0.085 0.000 0.994 47 Y HN 0.030 nan 8.280 nan 0.000 0.497 48 R N 0.692 121.300 120.500 0.181 0.000 2.170 48 R HA -0.146 4.195 4.340 0.001 0.000 0.242 48 R C 1.040 177.325 176.300 -0.024 0.000 1.145 48 R CA 1.011 57.156 56.100 0.074 0.000 0.984 48 R CB -0.344 30.017 30.300 0.102 0.000 0.869 48 R HN 0.333 nan 8.270 nan 0.000 0.455 52 A N 0.843 123.576 122.820 -0.145 0.000 1.969 52 A HA 0.021 4.341 4.320 0.001 0.000 0.218 52 A C 1.918 179.399 177.584 -0.170 0.000 1.169 52 A CA 1.806 53.747 52.037 -0.159 0.000 0.635 52 A CB -1.063 17.875 19.000 -0.104 0.000 0.810 52 A HN 1.001 nan 8.150 nan 0.000 0.445 53 E N -0.613 119.506 120.200 -0.135 0.000 2.077 53 E HA -0.191 4.160 4.350 0.001 0.000 0.193 53 E C 1.723 178.223 176.600 -0.168 0.000 0.989 53 E CA 1.252 57.578 56.400 -0.124 0.000 0.800 53 E CB -0.186 29.466 29.700 -0.081 0.000 0.746 53 E HN 0.412 nan 8.360 nan 0.000 0.452 54 L N 0.888 122.001 121.223 -0.185 0.000 2.313 54 L HA 0.015 4.356 4.340 0.001 0.000 0.214 54 L C 2.244 178.930 176.870 -0.306 0.000 1.119 54 L CA 1.105 55.824 54.840 -0.202 0.000 0.809 54 L CB -0.081 41.871 42.059 -0.177 0.000 0.933 54 L HN 0.040 nan 8.230 nan 0.000 0.449 55 R N -1.796 118.460 120.500 -0.407 0.000 2.115 55 R HA -0.040 4.300 4.340 0.001 0.000 0.226 55 R C 1.948 178.006 176.300 -0.405 0.000 1.100 55 R CA 1.533 57.255 56.100 -0.630 0.000 0.980 55 R CB -0.588 29.183 30.300 -0.882 0.000 0.875 55 R HN 0.321 nan 8.270 nan 0.000 0.445 56 T N 0.974 115.318 114.554 -0.350 0.000 2.737 56 T HA -0.085 4.266 4.350 0.001 0.000 0.265 56 T C 0.553 174.849 174.700 -0.673 0.000 1.038 56 T CA 0.964 62.785 62.100 -0.464 0.000 1.144 56 T CB -0.256 68.330 68.868 -0.470 0.000 0.866 56 T HN 0.194 nan 8.240 nan 0.000 0.434 61 L N 1.271 122.667 121.223 0.288 0.000 2.042 61 L HA -0.239 4.101 4.340 0.001 0.000 0.210 61 L C 2.199 179.216 176.870 0.245 0.000 1.076 61 L CA 1.883 56.863 54.840 0.233 0.000 0.749 61 L CB -0.572 41.585 42.059 0.164 0.000 0.893 61 L HN 0.413 nan 8.230 nan 0.000 0.432 62 N N 1.290 120.150 118.700 0.268 0.000 2.022 62 N HA -0.201 4.539 4.740 0.001 0.000 0.195 62 N C 1.970 177.629 175.510 0.248 0.000 1.063 62 N CA 1.918 55.132 53.050 0.273 0.000 0.851 62 N CB -0.168 38.546 38.487 0.378 0.000 1.050 62 N HN 0.190 nan 8.380 nan 0.000 0.425 63 I N 1.568 122.290 120.570 0.253 0.000 2.236 63 I HA -0.287 3.884 4.170 0.001 0.000 0.249 63 I C 2.483 178.777 176.117 0.295 0.000 1.102 63 I CA 1.413 62.883 61.300 0.283 0.000 1.365 63 I CB -0.321 37.848 38.000 0.282 0.000 1.051 63 I HN 0.226 nan 8.210 nan 0.000 0.420 64 A N -0.192 122.804 122.820 0.294 0.000 1.930 64 A HA -0.235 4.085 4.320 0.001 0.000 0.217 64 A C 2.118 179.953 177.584 0.420 0.000 1.175 64 A CA 1.773 54.013 52.037 0.339 0.000 0.627 64 A CB -0.534 18.674 19.000 0.347 0.000 0.815 64 A HN 0.369 nan 8.150 nan 0.000 0.443 65 D N 0.189 120.789 120.400 0.334 0.000 2.104 65 D HA -0.167 4.473 4.640 0.001 0.000 0.194 65 D C 1.245 177.692 176.300 0.244 0.000 0.994 65 D CA 1.550 55.719 54.000 0.282 0.000 0.830 65 D CB -0.263 40.657 40.800 0.199 0.000 0.959 65 D HN 0.330 nan 8.370 nan 0.000 0.452 66 D N -0.874 119.665 120.400 0.231 0.000 2.158 66 D HA -0.200 4.440 4.640 0.001 0.000 0.197 66 D C 1.819 178.223 176.300 0.174 0.000 0.995 66 D CA 0.824 54.943 54.000 0.199 0.000 0.846 66 D CB -0.372 40.586 40.800 0.264 0.000 0.941 66 D HN 0.406 nan 8.370 nan 0.000 0.456 67 Y N -0.508 119.836 120.300 0.073 0.000 2.314 67 Y HA 0.004 4.555 4.550 0.001 0.000 0.294 67 Y C 1.823 177.693 175.900 -0.049 0.000 1.119 67 Y CA 0.809 58.890 58.100 -0.032 0.000 1.179 67 Y CB -0.482 37.908 38.460 -0.118 0.000 1.025 67 Y HN -0.175 nan 8.280 nan 0.000 0.541 68 F N 1.155 120.953 119.950 -0.254 0.000 2.186 68 F HA -0.088 4.440 4.527 0.001 0.000 0.299 68 F C 2.096 177.756 175.800 -0.234 0.000 1.090 68 F CA 1.298 59.088 58.000 -0.350 0.000 1.307 68 F CB -0.298 38.653 39.000 -0.082 0.000 1.019 68 F HN -0.080 nan 8.300 nan 0.000 0.489 69 K N 0.044 120.484 120.400 0.065 0.000 2.280 69 K HA -0.052 4.268 4.320 0.001 0.000 0.202 69 K C 2.087 178.666 176.600 -0.035 0.000 1.047 69 K CA 1.057 57.358 56.287 0.024 0.000 0.942 69 K CB -0.886 31.645 32.500 0.052 0.000 0.739 69 K HN 0.280 nan 8.250 nan 0.000 0.457 70 A N 0.943 123.704 122.820 -0.100 0.000 1.887 70 A HA -0.026 4.294 4.320 0.001 0.000 0.212 70 A C 1.962 179.458 177.584 -0.147 0.000 1.198 70 A CA 0.710 52.690 52.037 -0.096 0.000 0.628 70 A CB -0.116 18.857 19.000 -0.045 0.000 0.847 70 A HN -0.027 nan 8.150 nan 0.000 0.449 71 K N 0.621 120.824 120.400 -0.328 0.000 2.442 71 K HA -0.011 4.310 4.320 0.001 0.000 0.198 71 K C 0.883 177.417 176.600 -0.110 0.000 1.044 71 K CA 0.613 56.754 56.287 -0.243 0.000 0.948 71 K CB -0.409 31.856 32.500 -0.393 0.000 0.762 71 K HN 0.544 nan 8.250 nan 0.000 0.472 75 D N 1.304 121.697 120.400 -0.011 0.000 2.144 75 D HA -0.106 4.535 4.640 0.001 0.000 0.199 75 D C 2.258 178.556 176.300 -0.004 0.000 0.984 75 D CA 2.130 56.128 54.000 -0.005 0.000 0.834 75 D CB -0.184 40.616 40.800 -0.001 0.000 0.955 75 D HN 0.571 nan 8.370 nan 0.000 0.465 76 S N -0.394 115.303 115.700 -0.005 0.000 2.387 76 S HA -0.084 4.386 4.470 0.001 0.000 0.226 76 S C 1.643 176.241 174.600 -0.003 0.000 1.026 76 S CA 0.542 58.740 58.200 -0.003 0.000 0.972 76 S CB -0.089 63.109 63.200 -0.003 0.000 0.814 76 S HN 0.082 nan 8.310 nan 0.000 0.477 77 L N 1.252 122.473 121.223 -0.003 0.000 2.585 77 L HA 0.432 4.772 4.340 0.001 0.000 0.226 77 L C 2.439 179.308 176.870 -0.002 0.000 1.113 77 L CA 0.594 55.433 54.840 -0.002 0.000 0.876 77 L CB -0.458 41.600 42.059 -0.002 0.000 1.072 77 L HN 0.318 nan 8.230 nan 0.000 0.468 78 S N -0.829 114.869 115.700 -0.003 0.000 2.461 78 S HA -0.045 4.426 4.470 0.001 0.000 0.228 78 S C 1.875 176.472 174.600 -0.004 0.000 1.005 78 S CA 0.514 58.711 58.200 -0.004 0.000 0.942 78 S CB -0.030 63.167 63.200 -0.004 0.000 0.776 78 S HN 0.266 nan 8.310 nan 0.000 0.514 79 L N 2.052 123.272 121.223 -0.004 0.000 2.046 79 L HA -0.078 4.263 4.340 0.001 0.000 0.208 79 L C 1.458 178.326 176.870 -0.003 0.000 1.077 79 L CA 1.824 56.662 54.840 -0.004 0.000 0.747 79 L CB -0.644 41.414 42.059 -0.003 0.000 0.896 79 L HN 0.160 nan 8.230 nan 0.000 0.432 80 D N -0.958 119.441 120.400 -0.001 0.000 2.351 80 D HA -0.121 4.519 4.640 0.001 0.000 0.216 80 D C 2.241 178.541 176.300 0.001 0.000 0.968 80 D CA 0.994 54.994 54.000 0.000 0.000 0.899 80 D CB 0.094 40.895 40.800 0.001 0.000 0.907 80 D HN 0.399 nan 8.370 nan 0.000 0.514 81 I N 0.150 120.720 120.570 -0.001 0.000 2.867 81 I HA -0.065 4.106 4.170 0.001 0.000 0.265 81 I C 1.845 177.961 176.117 -0.002 0.000 1.162 81 I CA 0.430 61.730 61.300 0.000 0.000 1.471 81 I CB 0.205 38.205 38.000 -0.001 0.000 1.123 81 I HN -0.094 nan 8.210 nan 0.000 0.440 82 E N 0.977 121.173 120.200 -0.007 0.000 2.107 82 E HA -0.138 4.212 4.350 0.001 0.000 0.191 82 E C 1.618 178.212 176.600 -0.010 0.000 0.982 82 E CA 1.016 57.408 56.400 -0.013 0.000 0.809 82 E CB -0.042 29.647 29.700 -0.019 0.000 0.756 82 E HN 0.542 nan 8.360 nan 0.000 0.459 83 N N 0.536 119.233 118.700 -0.005 0.000 2.270 83 N HA -0.093 4.647 4.740 0.001 0.000 0.181 83 N C 1.611 177.126 175.510 0.008 0.000 1.016 83 N CA 0.646 53.696 53.050 0.000 0.000 0.870 83 N CB 0.136 38.623 38.487 0.001 0.000 0.979 83 N HN 0.012 nan 8.380 nan 0.000 0.431 84 K N 0.452 120.858 120.400 0.009 0.000 2.186 84 K HA -0.017 4.303 4.320 0.001 0.000 0.202 84 K C 0.742 177.357 176.600 0.024 0.000 1.052 84 K CA 0.717 57.014 56.287 0.016 0.000 0.965 84 K CB 0.203 32.711 32.500 0.013 0.000 0.746 84 K HN 0.075 nan 8.250 nan 0.000 0.457 85 D N 0.875 121.285 120.400 0.018 0.000 2.264 85 D HA -0.100 4.541 4.640 0.001 0.000 0.208 85 D C 1.670 177.995 176.300 0.041 0.000 0.966 85 D CA 0.968 54.984 54.000 0.026 0.000 0.864 85 D CB 0.206 41.012 40.800 0.009 0.000 0.933 85 D HN -0.101 nan 8.370 nan 0.000 0.499 86 K N 0.445 120.861 120.400 0.026 0.000 2.314 86 K HA 0.037 4.357 4.320 0.001 0.000 0.198 86 K C 1.745 178.397 176.600 0.087 0.000 1.045 86 K CA 0.280 56.590 56.287 0.038 0.000 0.988 86 K CB 0.209 32.706 32.500 -0.005 0.000 0.783 86 K HN 0.244 nan 8.250 nan 0.000 0.484 87 E N 0.008 120.244 120.200 0.060 0.000 2.230 87 E HA -0.020 4.330 4.350 0.001 0.000 0.192 87 E C 1.809 178.445 176.600 0.061 0.000 0.987 87 E CA 0.268 56.701 56.400 0.055 0.000 0.841 87 E CB 0.159 29.880 29.700 0.034 0.000 0.783 87 E HN 0.097 nan 8.360 nan 0.000 0.481 88 I N 0.456 121.068 120.570 0.069 0.000 2.179 88 I HA -0.289 3.881 4.170 0.001 0.000 0.242 88 I C 2.277 178.451 176.117 0.095 0.000 1.088 88 I CA 1.184 62.527 61.300 0.073 0.000 1.357 88 I CB -0.326 37.717 38.000 0.071 0.000 1.051 88 I HN 0.208 nan 8.210 nan 0.000 0.409 89 Y N 1.493 121.784 120.300 -0.014 0.000 2.181 89 Y HA -0.316 4.234 4.550 0.001 0.000 0.288 89 Y C 2.066 177.913 175.900 -0.089 0.000 1.146 89 Y CA 2.000 60.059 58.100 -0.068 0.000 1.164 89 Y CB -0.224 38.165 38.460 -0.120 0.000 0.982 89 Y HN 0.200 nan 8.280 nan 0.000 0.515 90 D N -0.278 120.147 120.400 0.041 0.000 2.162 90 D HA -0.097 4.544 4.640 0.001 0.000 0.203 90 D C 2.011 178.299 176.300 -0.020 0.000 0.967 90 D CA 0.860 54.850 54.000 -0.017 0.000 0.840 90 D CB -0.302 40.544 40.800 0.078 0.000 0.972 90 D HN 0.305 nan 8.370 nan 0.000 0.482 91 L N 1.118 122.347 121.223 0.010 0.000 1.988 91 L HA -0.079 4.261 4.340 0.001 0.000 0.207 91 L C 2.022 178.901 176.870 0.016 0.000 1.071 91 L CA 1.615 56.463 54.840 0.014 0.000 0.744 91 L CB -0.365 41.706 42.059 0.020 0.000 0.893 91 L HN -0.127 nan 8.230 nan 0.000 0.433 92 K N -1.265 119.153 120.400 0.030 0.000 2.189 92 K HA -0.276 4.045 4.320 0.001 0.000 0.207 92 K C 1.908 178.524 176.600 0.027 0.000 1.046 92 K CA 1.895 58.210 56.287 0.046 0.000 0.928 92 K CB -0.249 32.310 32.500 0.097 0.000 0.720 92 K HN 0.455 nan 8.250 nan 0.000 0.458 93 H N -0.629 118.333 119.070 -0.180 0.000 2.553 93 H HA 0.099 4.655 4.556 0.001 0.000 0.276 93 H C 1.566 176.826 175.328 -0.114 0.000 0.979 93 H CA 0.358 56.292 56.048 -0.189 0.000 1.268 93 H CB 0.366 29.933 29.762 -0.325 0.000 1.450 93 H HN 0.183 nan 8.280 nan 0.000 0.527 94 E N 0.213 120.429 120.200 0.027 0.000 2.265 94 E HA -0.129 4.221 4.350 0.001 0.000 0.196 94 E C 1.563 178.155 176.600 -0.013 0.000 0.996 94 E CA 0.549 56.952 56.400 0.005 0.000 0.832 94 E CB 0.084 29.788 29.700 0.007 0.000 0.756 94 E HN 0.341 nan 8.360 nan 0.000 0.491 95 L N -0.268 120.940 121.223 -0.025 0.000 2.354 95 L HA 0.077 4.418 4.340 0.001 0.000 0.212 95 L C 1.868 178.706 176.870 -0.053 0.000 1.091 95 L CA 0.451 55.272 54.840 -0.032 0.000 0.828 95 L CB 0.167 42.210 42.059 -0.027 0.000 0.973 95 L HN 0.035 nan 8.230 nan 0.000 0.461 96 I N 0.153 120.670 120.570 -0.089 0.000 2.315 96 I HA -0.214 3.956 4.170 0.001 0.000 0.248 96 I C 2.665 178.735 176.117 -0.078 0.000 1.117 96 I CA 1.153 62.386 61.300 -0.112 0.000 1.404 96 I CB -0.444 37.430 38.000 -0.211 0.000 1.071 96 I HN 0.342 nan 8.210 nan 0.000 0.419 97 A N 0.628 123.412 122.820 -0.060 0.000 1.865 97 A HA -0.243 4.077 4.320 0.001 0.000 0.217 97 A C 2.480 180.048 177.584 -0.027 0.000 1.191 97 A CA 2.190 54.206 52.037 -0.034 0.000 0.623 97 A CB -1.058 17.932 19.000 -0.017 0.000 0.826 97 A HN 0.424 nan 8.150 nan 0.000 0.444 98 A N -1.264 121.541 122.820 -0.025 0.000 2.014 98 A HA -0.113 4.207 4.320 0.001 0.000 0.218 98 A C 2.163 179.735 177.584 -0.020 0.000 1.163 98 A CA 1.566 53.592 52.037 -0.018 0.000 0.652 98 A CB -0.397 18.594 19.000 -0.014 0.000 0.808 98 A HN 0.661 nan 8.150 nan 0.000 0.449 99 Q N -0.356 119.427 119.800 -0.028 0.000 2.137 99 Q HA -0.073 4.267 4.340 0.001 0.000 0.198 99 Q C 1.871 177.855 176.000 -0.025 0.000 0.960 99 Q CA 1.313 57.100 55.803 -0.027 0.000 0.847 99 Q CB -0.187 28.530 28.738 -0.034 0.000 0.915 99 Q HN 0.562 nan 8.270 nan 0.000 0.448 100 I N 1.572 122.124 120.570 -0.029 0.000 2.226 100 I HA -0.276 3.894 4.170 0.001 0.000 0.245 100 I C 2.561 178.667 176.117 -0.017 0.000 1.100 100 I CA 1.461 62.747 61.300 -0.024 0.000 1.374 100 I CB -0.140 37.843 38.000 -0.027 0.000 1.057 100 I HN 0.156 nan 8.210 nan 0.000 0.413 101 K N 1.176 121.567 120.400 -0.015 0.000 2.063 101 K HA -0.183 4.138 4.320 0.001 0.000 0.208 101 K C 2.011 178.606 176.600 -0.009 0.000 1.048 101 K CA 1.808 58.089 56.287 -0.011 0.000 0.928 101 K CB -0.391 32.104 32.500 -0.009 0.000 0.713 101 K HN 0.300 nan 8.250 nan 0.000 0.442 102 A N 0.351 123.164 122.820 -0.011 0.000 2.070 102 A HA -0.165 4.156 4.320 0.001 0.000 0.220 102 A C 1.849 179.427 177.584 -0.009 0.000 1.159 102 A CA 1.834 53.865 52.037 -0.010 0.000 0.656 102 A CB -0.441 18.553 19.000 -0.011 0.000 0.800 102 A HN 0.545 nan 8.150 nan 0.000 0.453 103 E N -0.346 119.848 120.200 -0.011 0.000 2.170 103 E HA -0.083 4.268 4.350 0.001 0.000 0.191 103 E C 2.274 178.870 176.600 -0.008 0.000 0.981 103 E CA 1.005 57.399 56.400 -0.010 0.000 0.830 103 E CB 0.016 29.709 29.700 -0.013 0.000 0.775 103 E HN 0.771 nan 8.360 nan 0.000 0.470 104 S N -0.543 115.152 115.700 -0.007 0.000 2.470 104 S HA 0.031 4.502 4.470 0.001 0.000 0.225 104 S C 2.020 176.618 174.600 -0.003 0.000 1.006 104 S CA 0.586 58.783 58.200 -0.005 0.000 0.934 104 S CB 0.227 63.424 63.200 -0.005 0.000 0.778 104 S HN -0.046 nan 8.310 nan 0.000 0.517 105 S N 1.698 117.396 115.700 -0.003 0.000 2.387 105 S HA 0.239 4.710 4.470 0.001 0.000 0.226 105 S C 2.196 176.796 174.600 -0.001 0.000 1.026 105 S CA 0.933 59.132 58.200 -0.001 0.000 0.972 105 S CB -0.500 62.699 63.200 -0.002 0.000 0.814 105 S HN 0.774 nan 8.310 nan 0.000 0.477 106 A N 1.794 124.612 122.820 -0.002 0.000 1.935 106 A HA 0.011 4.331 4.320 0.001 0.000 0.214 106 A C 1.983 179.566 177.584 -0.001 0.000 1.178 106 A CA 1.235 53.271 52.037 -0.002 0.000 0.640 106 A CB -0.409 18.589 19.000 -0.004 0.000 0.825 106 A HN 0.446 nan 8.150 nan 0.000 0.447 107 K N 0.507 120.906 120.400 -0.002 0.000 2.057 107 K HA -0.231 4.089 4.320 0.001 0.000 0.207 107 K C 1.903 178.503 176.600 0.000 0.000 1.049 107 K CA 1.926 58.212 56.287 -0.002 0.000 0.931 107 K CB -0.292 32.206 32.500 -0.003 0.000 0.714 107 K HN 0.585 nan 8.250 nan 0.000 0.440 108 E N 0.755 120.956 120.200 0.002 0.000 2.077 108 E HA -0.172 4.179 4.350 0.001 0.000 0.193 108 E C 2.165 178.769 176.600 0.007 0.000 0.989 108 E CA 1.114 57.516 56.400 0.005 0.000 0.800 108 E CB -0.108 29.595 29.700 0.005 0.000 0.746 108 E HN 0.414 nan 8.360 nan 0.000 0.452 109 I N 0.804 121.378 120.570 0.006 0.000 2.208 109 I HA -0.268 3.902 4.170 0.001 0.000 0.245 109 I C 2.287 178.409 176.117 0.008 0.000 1.097 109 I CA 1.018 62.322 61.300 0.007 0.000 1.363 109 I CB -0.251 37.752 38.000 0.005 0.000 1.051 109 I HN 0.093 nan 8.210 nan 0.000 0.413 110 K N 0.723 121.126 120.400 0.004 0.000 2.209 110 K HA -0.145 4.176 4.320 0.001 0.000 0.204 110 K C 1.785 178.387 176.600 0.003 0.000 1.048 110 K CA 1.127 57.416 56.287 0.003 0.000 0.940 110 K CB -0.224 32.276 32.500 -0.000 0.000 0.729 110 K HN 0.495 nan 8.250 nan 0.000 0.451 111 E N 0.508 120.712 120.200 0.005 0.000 2.008 111 E HA -0.094 4.257 4.350 0.001 0.000 0.191 111 E C 2.142 178.750 176.600 0.013 0.000 0.986 111 E CA 0.779 57.182 56.400 0.005 0.000 0.807 111 E CB -0.226 29.478 29.700 0.006 0.000 0.766 111 E HN 0.054 nan 8.360 nan 0.000 0.450 112 L N 1.285 122.522 121.223 0.023 0.000 2.034 112 L HA -0.286 4.055 4.340 0.001 0.000 0.217 112 L C 2.446 179.340 176.870 0.041 0.000 1.077 112 L CA 1.576 56.441 54.840 0.041 0.000 0.769 112 L CB -0.470 41.612 42.059 0.039 0.000 0.890 112 L HN 0.022 nan 8.230 nan 0.000 0.435 113 K N -1.018 119.397 120.400 0.025 0.000 2.280 113 K HA -0.139 4.181 4.320 0.001 0.000 0.202 113 K C 2.403 179.014 176.600 0.017 0.000 1.047 113 K CA 1.270 57.570 56.287 0.023 0.000 0.942 113 K CB -0.062 32.446 32.500 0.014 0.000 0.739 113 K HN 0.185 nan 8.250 nan 0.000 0.457 114 S N 0.231 115.934 115.700 0.006 0.000 2.439 114 S HA -0.037 4.433 4.470 0.001 0.000 0.224 114 S C 1.506 176.087 174.600 -0.033 0.000 1.029 114 S CA 0.508 58.701 58.200 -0.013 0.000 0.946 114 S CB 0.051 63.239 63.200 -0.021 0.000 0.797 114 S HN 0.167 nan 8.310 nan 0.000 0.504 115 E N 1.741 121.926 120.200 -0.024 0.000 2.160 115 E HA -0.064 4.286 4.350 0.001 0.000 0.195 115 E C 1.776 178.379 176.600 0.005 0.000 0.991 115 E CA 0.952 57.309 56.400 -0.072 0.000 0.810 115 E CB -0.351 29.377 29.700 0.047 0.000 0.742 115 E HN 0.605 nan 8.360 nan 0.000 0.466 116 I N 0.485 121.119 120.570 0.108 0.000 2.500 116 I HA -0.187 3.984 4.170 0.001 0.000 0.252 116 I C 2.111 178.285 176.117 0.094 0.000 1.142 116 I CA 0.804 62.204 61.300 0.167 0.000 1.451 116 I CB -0.333 37.732 38.000 0.108 0.000 1.093 116 I HN 0.094 nan 8.210 nan 0.000 0.430 117 N N 1.600 120.319 118.700 0.032 0.000 2.142 117 N HA -0.201 4.539 4.740 0.001 0.000 0.186 117 N C 1.767 177.265 175.510 -0.020 0.000 1.023 117 N CA 1.465 54.520 53.050 0.008 0.000 0.852 117 N CB 0.009 38.492 38.487 -0.006 0.000 0.998 117 N HN 0.112 nan 8.380 nan 0.000 0.424 118 K N -0.721 119.628 120.400 -0.084 0.000 1.988 118 K HA -0.221 4.099 4.320 0.001 0.000 0.221 118 K C 1.822 178.345 176.600 -0.128 0.000 1.053 118 K CA 2.048 58.230 56.287 -0.174 0.000 0.959 118 K CB -0.445 31.839 32.500 -0.359 0.000 0.728 118 K HN 0.274 nan 8.250 nan 0.000 0.447 119 Y N 1.127 121.426 120.300 -0.001 0.000 2.315 119 Y HA -0.194 4.356 4.550 0.001 0.000 0.288 119 Y C 2.416 178.315 175.900 -0.001 0.000 1.154 119 Y CA 1.220 59.319 58.100 -0.001 0.000 1.229 119 Y CB -0.217 38.242 38.460 -0.001 0.000 0.980 119 Y HN 0.269 nan 8.280 nan 0.000 0.540 120 Q N -0.331 119.549 119.800 0.133 0.000 2.123 120 Q HA -0.114 4.227 4.340 0.001 0.000 0.196 120 Q C 2.093 178.122 176.000 0.048 0.000 0.958 120 Q CA 0.824 56.676 55.803 0.081 0.000 0.841 120 Q CB 0.017 28.791 28.738 0.060 0.000 0.915 120 Q HN 0.429 nan 8.270 nan 0.000 0.455 121 K N 0.733 121.150 120.400 0.029 0.000 2.002 121 K HA -0.166 4.155 4.320 0.001 0.000 0.209 121 K C 1.858 178.470 176.600 0.020 0.000 1.048 121 K CA 1.436 57.732 56.287 0.015 0.000 0.930 121 K CB -0.196 32.303 32.500 -0.002 0.000 0.714 121 K HN 0.042 nan 8.250 nan 0.000 0.438 122 N N 1.200 119.915 118.700 0.025 0.000 2.192 122 N HA -0.141 4.600 4.740 0.001 0.000 0.188 122 N C 1.458 176.996 175.510 0.047 0.000 1.013 122 N CA 1.119 54.190 53.050 0.034 0.000 0.863 122 N CB -0.024 38.489 38.487 0.045 0.000 0.990 122 N HN 0.162 nan 8.380 nan 0.000 0.430 123 I N -1.063 119.543 120.570 0.059 0.000 2.716 123 I HA -0.112 4.058 4.170 0.001 0.000 0.259 123 I C 1.590 177.724 176.117 0.030 0.000 1.172 123 I CA 0.319 61.647 61.300 0.047 0.000 1.478 123 I CB 0.123 38.152 38.000 0.049 0.000 1.104 123 I HN 0.008 nan 8.210 nan 0.000 0.439 124 V N 0.865 120.794 119.914 0.026 0.000 2.488 124 V HA -0.176 3.945 4.120 0.001 0.000 0.246 124 V C 2.292 178.394 176.094 0.014 0.000 1.046 124 V CA 1.390 63.701 62.300 0.018 0.000 1.053 124 V CB -0.547 31.285 31.823 0.015 0.000 0.679 124 V HN 0.348 nan 8.190 nan 0.000 0.458 125 K N 0.021 120.429 120.400 0.014 0.000 2.218 125 K HA -0.140 4.181 4.320 0.001 0.000 0.205 125 K C 1.943 178.550 176.600 0.012 0.000 1.046 125 K CA 1.278 57.572 56.287 0.011 0.000 0.933 125 K CB -0.208 32.297 32.500 0.009 0.000 0.728 125 K HN 0.415 nan 8.250 nan 0.000 0.454 126 L N 0.337 121.569 121.223 0.015 0.000 2.168 126 L HA -0.044 4.297 4.340 0.001 0.000 0.203 126 L C 1.809 178.686 176.870 0.012 0.000 1.078 126 L CA 0.726 55.574 54.840 0.014 0.000 0.780 126 L CB -0.277 41.793 42.059 0.019 0.000 0.939 126 L HN 0.121 nan 8.230 nan 0.000 0.451 127 E N -0.237 119.970 120.200 0.012 0.000 2.510 127 E HA -0.109 4.241 4.350 0.001 0.000 0.202 127 E C 1.288 177.892 176.600 0.007 0.000 1.072 127 E CA 0.874 57.279 56.400 0.009 0.000 0.883 127 E CB 0.094 29.800 29.700 0.009 0.000 0.818 127 E HN 0.493 nan 8.360 nan 0.000 0.548 128 T N -0.364 114.194 114.554 0.007 0.000 3.138 128 T HA -0.037 4.313 4.350 0.001 0.000 0.245 128 T C 1.577 176.280 174.700 0.005 0.000 0.982 128 T CA -0.157 61.947 62.100 0.006 0.000 1.134 128 T CB 0.071 68.942 68.868 0.006 0.000 1.032 128 T HN 0.082 nan 8.240 nan 0.000 0.442 129 E N 0.868 121.072 120.200 0.006 0.000 2.233 129 E HA -0.176 4.174 4.350 0.001 0.000 0.199 129 E C 1.949 178.552 176.600 0.005 0.000 1.004 129 E CA 0.960 57.363 56.400 0.005 0.000 0.819 129 E CB -0.093 29.611 29.700 0.006 0.000 0.738 129 E HN 0.404 nan 8.360 nan 0.000 0.478 130 L N -0.190 121.036 121.223 0.005 0.000 2.253 130 L HA 0.035 4.375 4.340 0.001 0.000 0.205 130 L C 1.691 178.563 176.870 0.004 0.000 1.078 130 L CA 0.821 55.664 54.840 0.005 0.000 0.805 130 L CB -0.146 41.916 42.059 0.005 0.000 0.963 130 L HN -0.045 nan 8.230 nan 0.000 0.459 131 N N 1.097 119.799 118.700 0.004 0.000 2.018 131 N HA -0.247 4.493 4.740 0.001 0.000 0.196 131 N C 1.308 176.819 175.510 0.003 0.000 1.043 131 N CA 1.940 54.991 53.050 0.003 0.000 0.856 131 N CB -0.537 37.952 38.487 0.003 0.000 1.042 131 N HN 0.404 nan 8.380 nan 0.000 0.423 132 D N -0.640 119.761 120.400 0.003 0.000 2.276 132 D HA -0.108 4.533 4.640 0.001 0.000 0.200 132 D C 0.509 176.811 176.300 0.002 0.000 1.004 132 D CA 1.235 55.236 54.000 0.002 0.000 0.898 132 D CB -0.209 40.593 40.800 0.002 0.000 0.906 132 D HN 0.403 nan 8.370 nan 0.000 0.457 133 S N 0.000 115.701 115.700 0.002 0.000 2.498 133 S HA 0.000 4.470 4.470 0.001 0.000 0.327 133 S CA 0.000 58.201 58.200 0.002 0.000 1.107 133 S CB 0.000 63.201 63.200 0.002 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517