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 1m8r_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLVQFETLIM KVAKXKSGMQ WYSNYGcYcG WGGQGRPQDA TDRccFVHDc DATA SEQUENCE cYGKVTXXGX cXXXXXDPKM DVYSFSEENG DIVcGGXDDP cKKEIcEcDR DATA SEQUENCE AAAIcFRDNL NTYNDKKYWA FGAKNcPQEE SEPc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.717 174.600 0.194 0.000 1.055 1 S CA 0.000 58.232 58.200 0.053 0.000 1.107 1 S CB 0.000 63.203 63.200 0.006 0.000 0.593 2 L N 1.136 122.515 121.223 0.260 0.000 2.191 2 L HA -0.024 4.316 4.340 -0.001 0.000 0.212 2 L C 2.635 179.683 176.870 0.297 0.000 1.103 2 L CA 1.434 56.499 54.840 0.376 0.000 0.769 2 L CB -0.518 41.768 42.059 0.378 0.000 0.908 2 L HN 0.707 nan 8.230 nan 0.000 0.438 3 V N -0.401 119.624 119.914 0.185 0.000 2.427 3 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 3 V C 2.316 178.490 176.094 0.133 0.000 1.051 3 V CA 1.677 64.057 62.300 0.132 0.000 1.048 3 V CB -0.067 31.807 31.823 0.085 0.000 0.666 3 V HN 0.532 nan 8.190 nan 0.000 0.456 4 Q N -1.037 118.837 119.800 0.124 0.000 2.119 4 Q HA -0.156 4.184 4.340 -0.001 0.000 0.201 4 Q C 2.119 178.276 176.000 0.261 0.000 0.972 4 Q CA 1.842 57.720 55.803 0.125 0.000 0.847 4 Q CB -0.275 28.390 28.738 -0.121 0.000 0.903 4 Q HN 0.718 nan 8.270 nan 0.000 0.433 5 F N 2.292 122.340 119.950 0.163 0.000 2.126 5 F HA -0.220 4.307 4.527 -0.001 0.000 0.299 5 F C 2.145 178.002 175.800 0.094 0.000 1.096 5 F CA 1.870 59.969 58.000 0.165 0.000 1.255 5 F CB -0.311 38.820 39.000 0.219 0.000 0.997 5 F HN 0.018 nan 8.300 nan 0.000 0.479 6 E N -0.219 119.991 120.200 0.016 0.000 2.077 6 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 6 E C 2.078 178.641 176.600 -0.061 0.000 0.989 6 E CA 2.202 58.537 56.400 -0.107 0.000 0.800 6 E CB -0.650 29.051 29.700 0.003 0.000 0.746 6 E HN 0.368 nan 8.360 nan 0.000 0.452 7 T N 0.909 115.479 114.554 0.027 0.000 2.746 7 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 7 T C 1.773 176.480 174.700 0.012 0.000 1.039 7 T CA 1.316 63.444 62.100 0.046 0.000 1.142 7 T CB -0.226 68.717 68.868 0.125 0.000 0.866 7 T HN 0.138 nan 8.240 nan 0.000 0.444 8 L N 0.490 121.712 121.223 -0.002 0.000 2.083 8 L HA -0.069 4.271 4.340 -0.001 0.000 0.209 8 L C 2.470 179.301 176.870 -0.065 0.000 1.083 8 L CA 0.856 55.663 54.840 -0.056 0.000 0.752 8 L CB -0.607 41.435 42.059 -0.028 0.000 0.899 8 L HN 0.252 nan 8.230 nan 0.000 0.433 9 I N -0.713 119.785 120.570 -0.119 0.000 2.226 9 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 9 I C 2.553 178.605 176.117 -0.107 0.000 1.100 9 I CA 1.514 62.733 61.300 -0.136 0.000 1.374 9 I CB -0.803 37.042 38.000 -0.259 0.000 1.057 9 I HN 0.334 nan 8.210 nan 0.000 0.413 10 M N 0.543 120.082 119.600 -0.102 0.000 2.229 10 M HA -0.156 4.323 4.480 -0.001 0.000 0.264 10 M C 2.122 178.382 176.300 -0.068 0.000 1.063 10 M CA 1.559 56.801 55.300 -0.096 0.000 1.114 10 M CB -0.588 31.968 32.600 -0.073 0.000 1.387 10 M HN 0.179 nan 8.290 nan 0.000 0.420 11 K N -1.084 119.292 120.400 -0.039 0.000 2.007 11 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 11 K C 1.911 178.493 176.600 -0.029 0.000 1.047 11 K CA 1.221 57.498 56.287 -0.016 0.000 0.937 11 K CB 0.025 32.533 32.500 0.014 0.000 0.718 11 K HN 0.155 nan 8.250 nan 0.000 0.438 12 V N 0.640 120.530 119.914 -0.041 0.000 2.331 12 V HA -0.093 4.027 4.120 -0.001 0.000 0.242 12 V C 2.105 178.172 176.094 -0.045 0.000 1.034 12 V CA 1.945 64.221 62.300 -0.040 0.000 1.027 12 V CB -0.292 31.503 31.823 -0.047 0.000 0.667 12 V HN 0.317 nan 8.190 nan 0.000 0.457 13 A N -1.643 121.145 122.820 -0.054 0.000 2.123 13 A HA 0.110 4.430 4.320 -0.001 0.000 0.214 13 A C 0.950 178.459 177.584 -0.125 0.000 1.152 13 A CA 0.358 52.357 52.037 -0.063 0.000 0.728 13 A CB -0.135 18.846 19.000 -0.031 0.000 0.814 13 A HN 0.587 nan 8.150 nan 0.000 0.464 17 S N 0.152 115.576 115.700 -0.460 0.000 2.465 17 S HA 0.354 4.824 4.470 -0.001 0.000 0.279 17 S C 1.239 175.798 174.600 -0.068 0.000 1.201 17 S CA 0.379 58.469 58.200 -0.183 0.000 1.053 17 S CB 0.565 63.723 63.200 -0.070 0.000 0.953 17 S HN 0.646 nan 8.310 nan 0.000 0.488 18 G N 4.713 113.501 108.800 -0.021 0.000 2.418 18 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 18 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 18 G C 1.213 176.211 174.900 0.163 0.000 1.158 18 G CA 1.074 46.221 45.100 0.078 0.000 0.771 18 G HN 0.693 nan 8.290 nan 0.000 0.545 19 M N -0.223 119.453 119.600 0.126 0.000 2.159 19 M HA 0.001 4.480 4.480 -0.001 0.000 0.263 19 M C 2.417 178.866 176.300 0.249 0.000 1.063 19 M CA 1.646 57.054 55.300 0.181 0.000 1.110 19 M CB -0.104 32.575 32.600 0.132 0.000 1.374 19 M HN 0.246 nan 8.290 nan 0.000 0.411 20 Q N -2.274 117.666 119.800 0.234 0.000 2.302 20 Q HA -0.028 4.312 4.340 -0.001 0.000 0.202 20 Q C 0.844 177.017 176.000 0.288 0.000 0.936 20 Q CA 1.235 57.184 55.803 0.243 0.000 0.886 20 Q CB 0.121 29.015 28.738 0.260 0.000 0.986 20 Q HN 0.657 nan 8.270 nan 0.000 0.487 21 W N -2.348 118.880 121.300 -0.119 0.000 2.940 21 W HA 0.260 4.920 4.660 -0.001 0.000 0.297 21 W C 0.129 176.456 176.519 -0.320 0.000 1.149 21 W CA -0.204 56.949 57.345 -0.320 0.000 1.564 21 W CB 0.362 29.294 29.460 -0.880 0.000 1.010 21 W HN 0.036 nan 8.180 nan 0.000 0.578 22 Y N -0.235 120.277 120.300 0.353 0.000 2.707 22 Y HA 0.146 4.695 4.550 -0.001 0.000 0.249 22 Y C 1.964 177.949 175.900 0.141 0.000 1.166 22 Y CA 0.013 58.181 58.100 0.113 0.000 1.184 22 Y CB -0.369 37.877 38.460 -0.357 0.000 1.240 22 Y HN -0.123 nan 8.280 nan 0.000 0.547 23 S N -0.880 115.034 115.700 0.356 0.000 2.528 23 S HA 0.071 4.540 4.470 -0.001 0.000 0.219 23 S C 0.738 175.339 174.600 0.003 0.000 0.985 23 S CA 0.554 58.897 58.200 0.237 0.000 0.914 23 S CB -0.006 63.382 63.200 0.312 0.000 0.776 23 S HN 0.329 nan 8.310 nan 0.000 0.526 24 N N 0.001 118.435 118.700 -0.444 0.000 2.635 24 N HA 0.199 4.939 4.740 -0.001 0.000 0.252 24 N C -1.820 173.091 175.510 -0.998 0.000 1.589 24 N CA -0.439 52.164 53.050 -0.745 0.000 0.828 24 N CB 0.206 38.180 38.487 -0.856 0.000 1.403 24 N HN 0.398 nan 8.380 nan 0.000 0.518 25 Y N 0.896 120.896 120.300 -0.500 0.000 2.352 25 Y HA 0.614 5.163 4.550 -0.001 0.000 0.339 25 Y C 1.053 176.858 175.900 -0.159 0.000 0.992 25 Y CA 0.794 58.738 58.100 -0.260 0.000 1.100 25 Y CB 1.034 39.488 38.460 -0.010 0.000 1.192 25 Y HN 0.432 nan 8.280 nan 0.000 0.458 26 G N 3.016 111.622 108.800 -0.323 0.000 2.578 26 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.275 26 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.275 26 G C 0.790 175.632 174.900 -0.096 0.000 1.271 26 G CA 0.036 44.941 45.100 -0.326 0.000 0.941 26 G HN 0.892 nan 8.290 nan 0.000 0.564 27 c N -1.632 116.925 118.600 -0.071 0.000 2.512 27 c HA 0.333 4.903 4.570 -0.001 0.000 0.276 27 c C 2.146 176.020 174.090 -0.360 0.000 1.368 27 c CA 1.512 57.744 56.329 -0.163 0.000 1.755 27 c CB -1.053 41.329 42.510 -0.213 0.000 2.008 27 c HN 0.502 nan 8.230 nan 0.000 0.511 28 Y N -1.219 119.131 120.300 0.082 0.000 2.444 28 Y HA 0.248 4.797 4.550 -0.001 0.000 0.252 28 Y C 1.402 177.380 175.900 0.131 0.000 1.091 28 Y CA -0.298 57.874 58.100 0.120 0.000 1.276 28 Y CB -0.184 38.386 38.460 0.184 0.000 1.170 28 Y HN 0.099 nan 8.280 nan 0.000 0.517 29 c N 2.452 121.208 118.600 0.260 0.000 2.492 29 c HA 0.653 5.223 4.570 -0.001 0.000 0.362 29 c C 1.066 175.253 174.090 0.162 0.000 1.207 29 c CA 0.293 56.770 56.329 0.248 0.000 1.626 29 c CB -1.561 41.124 42.510 0.292 0.000 2.239 29 c HN 0.724 nan 8.230 nan 0.000 0.547 30 G N 2.805 111.718 108.800 0.188 0.000 2.359 30 G HA2 0.067 4.026 3.960 -0.001 0.000 0.303 30 G HA3 0.067 4.026 3.960 -0.001 0.000 0.303 30 G C -1.051 173.986 174.900 0.228 0.000 1.293 30 G CA -0.812 44.405 45.100 0.196 0.000 0.964 30 G HN 0.655 nan 8.290 nan 0.000 0.531 31 W N 1.929 123.294 121.300 0.109 0.000 2.264 31 W HA 0.413 5.073 4.660 -0.001 0.000 0.331 31 W C 1.093 177.668 176.519 0.092 0.000 1.364 31 W CA 2.582 59.995 57.345 0.113 0.000 1.253 31 W CB 0.209 29.728 29.460 0.099 0.000 1.215 31 W HN 2.179 nan 8.180 nan 0.000 0.561 32 G N 2.766 111.404 108.800 -0.271 0.000 2.645 32 G HA2 0.239 4.199 3.960 -0.001 0.000 0.246 32 G HA3 0.239 4.199 3.960 -0.001 0.000 0.246 32 G C -0.219 174.687 174.900 0.012 0.000 1.322 32 G CA -0.046 45.009 45.100 -0.075 0.000 0.898 32 G HN 1.647 nan 8.290 nan 0.000 0.573 33 G N -1.631 107.155 108.800 -0.022 0.000 2.358 33 G HA2 0.778 4.738 3.960 -0.001 0.000 0.301 33 G HA3 0.778 4.738 3.960 -0.001 0.000 0.301 33 G C -0.982 173.735 174.900 -0.304 0.000 1.539 33 G CA 0.801 45.710 45.100 -0.319 0.000 0.893 33 G HN 2.028 nan 8.290 nan 0.000 0.636 34 Q N -0.295 119.167 119.800 -0.564 0.000 2.630 34 Q HA 0.747 5.087 4.340 -0.001 0.000 0.295 34 Q C 0.437 176.326 176.000 -0.185 0.000 0.944 34 Q CA -0.441 55.254 55.803 -0.181 0.000 0.766 34 Q CB 1.805 30.502 28.738 -0.068 0.000 1.471 34 Q HN 2.650 nan 8.270 nan 0.000 0.416 35 G N 0.889 109.713 108.800 0.040 0.000 2.593 35 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.237 35 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.237 35 G C -1.017 173.983 174.900 0.165 0.000 1.312 35 G CA -0.263 44.879 45.100 0.070 0.000 0.896 35 G HN 0.693 nan 8.290 nan 0.000 0.574 36 R N 0.740 121.306 120.500 0.109 0.000 2.404 36 R HA 0.483 4.822 4.340 -0.001 0.000 0.291 36 R C -2.514 173.837 176.300 0.084 0.000 1.025 36 R CA -1.517 54.612 56.100 0.049 0.000 0.991 36 R CB 1.138 31.441 30.300 0.005 0.000 1.053 36 R HN 0.265 nan 8.270 nan 0.000 0.479 37 P HA -0.009 nan 4.420 nan 0.000 0.267 37 P C -0.015 177.235 177.300 -0.083 0.000 1.205 37 P CA 0.023 63.102 63.100 -0.034 0.000 0.765 37 P CB 0.831 32.367 31.700 -0.274 0.000 0.828 38 Q N 1.841 121.551 119.800 -0.151 0.000 2.187 38 Q HA -0.017 4.323 4.340 -0.001 0.000 0.199 38 Q C 0.581 176.383 176.000 -0.330 0.000 0.957 38 Q CA 1.519 57.149 55.803 -0.288 0.000 0.857 38 Q CB -0.093 28.270 28.738 -0.626 0.000 0.929 38 Q HN 0.646 nan 8.270 nan 0.000 0.453 39 D N -2.975 117.233 120.400 -0.319 0.000 2.825 39 D HA 0.306 4.945 4.640 -0.001 0.000 0.327 39 D C 0.496 176.755 176.300 -0.068 0.000 1.277 39 D CA 0.054 53.938 54.000 -0.195 0.000 0.950 39 D CB -0.109 40.523 40.800 -0.280 0.000 1.438 39 D HN -0.144 nan 8.370 nan 0.000 0.526 40 A N 0.009 122.828 122.820 -0.003 0.000 1.851 40 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 40 A C 2.044 179.674 177.584 0.076 0.000 1.195 40 A CA 3.061 55.121 52.037 0.040 0.000 0.622 40 A CB -1.572 17.468 19.000 0.066 0.000 0.831 40 A HN 0.638 nan 8.150 nan 0.000 0.444 41 T N -0.314 114.303 114.554 0.104 0.000 2.684 41 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 41 T C 1.747 176.549 174.700 0.170 0.000 1.036 41 T CA 1.762 63.956 62.100 0.156 0.000 1.148 41 T CB -0.471 68.399 68.868 0.003 0.000 0.863 41 T HN 0.569 nan 8.240 nan 0.000 0.436 42 D N 0.627 121.101 120.400 0.124 0.000 2.123 42 D HA -0.091 4.548 4.640 -0.001 0.000 0.196 42 D C 2.274 178.676 176.300 0.171 0.000 0.992 42 D CA 0.984 55.087 54.000 0.172 0.000 0.833 42 D CB -0.201 40.626 40.800 0.044 0.000 0.954 42 D HN 0.287 nan 8.370 nan 0.000 0.455 43 R N -0.541 120.010 120.500 0.086 0.000 2.115 43 R HA -0.078 4.261 4.340 -0.001 0.000 0.230 43 R C 2.312 178.684 176.300 0.121 0.000 1.111 43 R CA 1.298 57.447 56.100 0.081 0.000 0.976 43 R CB -0.451 29.860 30.300 0.019 0.000 0.870 43 R HN 0.230 nan 8.270 nan 0.000 0.445 44 c N -0.267 118.391 118.600 0.096 0.000 2.413 44 c HA -0.164 4.406 4.570 -0.001 0.000 0.276 44 c C 2.869 176.977 174.090 0.030 0.000 1.236 44 c CA 0.654 56.982 56.329 -0.003 0.000 1.735 44 c CB -0.988 41.489 42.510 -0.055 0.000 2.031 44 c HN 0.689 nan 8.230 nan 0.000 0.474 45 c N -0.169 118.559 118.600 0.214 0.000 2.446 45 c HA -0.094 4.476 4.570 -0.001 0.000 0.277 45 c C 2.412 176.599 174.090 0.161 0.000 1.275 45 c CA 0.812 57.292 56.329 0.252 0.000 1.727 45 c CB -1.669 41.056 42.510 0.358 0.000 2.010 45 c HN 0.672 nan 8.230 nan 0.000 0.486 46 F N 2.057 121.967 119.950 -0.066 0.000 2.065 46 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 46 F C 2.223 177.874 175.800 -0.248 0.000 1.112 46 F CA 1.905 59.687 58.000 -0.363 0.000 1.212 46 F CB -0.716 37.925 39.000 -0.598 0.000 0.975 46 F HN 0.048 nan 8.300 nan 0.000 0.476 47 V N 0.520 120.294 119.914 -0.234 0.000 2.407 47 V HA -0.334 3.785 4.120 -0.001 0.000 0.248 47 V C 2.612 178.516 176.094 -0.318 0.000 1.055 47 V CA 2.310 64.412 62.300 -0.331 0.000 1.049 47 V CB -1.088 30.646 31.823 -0.148 0.000 0.662 47 V HN 0.555 nan 8.190 nan 0.000 0.455 48 H N 0.016 118.889 119.070 -0.328 0.000 2.353 48 H HA -0.166 4.390 4.556 -0.001 0.000 0.300 48 H C 2.118 177.159 175.328 -0.478 0.000 1.090 48 H CA 1.948 57.746 56.048 -0.416 0.000 1.327 48 H CB 0.073 29.586 29.762 -0.414 0.000 1.383 48 H HN 0.401 nan 8.280 nan 0.000 0.508 49 D N 0.061 120.244 120.400 -0.363 0.000 2.097 49 D HA -0.133 4.507 4.640 -0.001 0.000 0.195 49 D C 2.545 178.625 176.300 -0.366 0.000 0.989 49 D CA 1.146 54.931 54.000 -0.358 0.000 0.827 49 D CB -0.714 39.972 40.800 -0.190 0.000 0.966 49 D HN 0.355 nan 8.370 nan 0.000 0.456 50 c N 0.074 118.395 118.600 -0.464 0.000 2.425 50 c HA -0.126 4.444 4.570 -0.001 0.000 0.277 50 c C 3.029 176.945 174.090 -0.290 0.000 1.280 50 c CA 0.055 56.136 56.329 -0.414 0.000 1.744 50 c CB -0.971 41.200 42.510 -0.566 0.000 1.989 50 c HN 0.489 nan 8.230 nan 0.000 0.491 51 c N -0.375 118.037 118.600 -0.314 0.000 2.432 51 c HA -0.121 4.448 4.570 -0.001 0.000 0.277 51 c C 2.617 176.631 174.090 -0.127 0.000 1.249 51 c CA 0.984 57.173 56.329 -0.233 0.000 1.725 51 c CB -1.456 40.884 42.510 -0.283 0.000 2.028 51 c HN 0.646 nan 8.230 nan 0.000 0.477 52 Y N 1.277 121.327 120.300 -0.417 0.000 2.181 52 Y HA 0.024 4.574 4.550 -0.001 0.000 0.288 52 Y C 2.695 178.458 175.900 -0.229 0.000 1.146 52 Y CA 1.487 59.383 58.100 -0.341 0.000 1.164 52 Y CB -1.375 36.850 38.460 -0.393 0.000 0.982 52 Y HN 0.413 nan 8.280 nan 0.000 0.515 53 G N -0.714 108.051 108.800 -0.058 0.000 2.498 53 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.219 53 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.219 53 G C 1.755 176.608 174.900 -0.078 0.000 1.119 53 G CA 1.310 46.365 45.100 -0.075 0.000 0.766 53 G HN 0.444 nan 8.290 nan 0.000 0.552 54 K N 0.020 120.365 120.400 -0.092 0.000 2.374 54 K HA 0.572 4.891 4.320 -0.001 0.000 0.196 54 K C 0.663 177.214 176.600 -0.081 0.000 1.023 54 K CA 0.086 56.322 56.287 -0.085 0.000 1.103 54 K CB 0.089 32.532 32.500 -0.095 0.000 0.848 54 K HN 0.172 nan 8.250 nan 0.000 0.528 55 V N 3.434 123.292 119.914 -0.094 0.000 2.439 55 V HA 0.297 4.416 4.120 -0.001 0.000 0.271 55 V C 0.658 176.703 176.094 -0.082 0.000 1.040 55 V CA 0.171 62.409 62.300 -0.102 0.000 1.002 55 V CB 0.373 32.104 31.823 -0.154 0.000 1.000 55 V HN 0.672 nan 8.190 nan 0.000 0.477 68 P HA -0.127 nan 4.420 nan 0.000 0.219 68 P C 1.156 178.293 177.300 -0.271 0.000 1.146 68 P CA 0.923 63.703 63.100 -0.534 0.000 0.808 68 P CB 0.384 31.275 31.700 -1.349 0.000 0.779 69 K N -1.095 119.267 120.400 -0.064 0.000 2.067 69 K HA 0.012 4.331 4.320 -0.001 0.000 0.203 69 K C 1.539 178.203 176.600 0.106 0.000 1.048 69 K CA 1.168 57.533 56.287 0.131 0.000 0.954 69 K CB -0.056 32.584 32.500 0.234 0.000 0.737 69 K HN -0.009 nan 8.250 nan 0.000 0.444 70 M N 0.997 120.631 119.600 0.056 0.000 2.491 70 M HA 0.128 4.607 4.480 -0.001 0.000 0.259 70 M C -0.389 175.922 176.300 0.018 0.000 1.163 70 M CA 0.286 55.612 55.300 0.043 0.000 1.109 70 M CB -0.028 32.595 32.600 0.039 0.000 1.353 70 M HN -0.088 nan 8.290 nan 0.000 0.500 71 D N 1.556 121.961 120.400 0.008 0.000 2.389 71 D HA 0.196 4.836 4.640 -0.001 0.000 0.247 71 D C -0.219 176.078 176.300 -0.005 0.000 1.128 71 D CA 0.186 54.191 54.000 0.008 0.000 0.884 71 D CB 1.900 42.708 40.800 0.013 0.000 1.194 71 D HN -0.113 nan 8.370 nan 0.000 0.441 72 V N 3.661 123.560 119.914 -0.024 0.000 2.407 72 V HA 0.236 4.356 4.120 -0.001 0.000 0.278 72 V C -0.251 175.829 176.094 -0.023 0.000 1.037 72 V CA -0.638 61.602 62.300 -0.100 0.000 0.900 72 V CB 0.115 31.894 31.823 -0.073 0.000 0.983 72 V HN 0.363 nan 8.190 nan 0.000 0.459 73 Y N 2.371 122.728 120.300 0.094 0.000 2.568 73 Y HA 0.862 5.411 4.550 -0.001 0.000 0.327 73 Y C 0.341 176.328 175.900 0.145 0.000 1.163 73 Y CA -1.528 56.633 58.100 0.102 0.000 1.219 73 Y CB 1.101 39.623 38.460 0.104 0.000 1.308 73 Y HN 0.565 nan 8.280 nan 0.000 0.503 74 S N 1.392 117.337 115.700 0.408 0.000 2.532 74 S HA 0.877 5.346 4.470 -0.001 0.000 0.301 74 S C -1.142 173.685 174.600 0.379 0.000 1.083 74 S CA -0.588 57.766 58.200 0.256 0.000 1.025 74 S CB 1.094 64.343 63.200 0.082 0.000 1.056 74 S HN 0.987 nan 8.310 nan 0.000 0.494 75 F N -0.787 119.259 119.950 0.160 0.000 2.686 75 F HA 0.879 5.405 4.527 -0.001 0.000 0.311 75 F C -0.680 175.164 175.800 0.074 0.000 1.128 75 F CA -0.728 57.340 58.000 0.113 0.000 0.946 75 F CB 1.102 40.189 39.000 0.144 0.000 1.336 75 F HN 0.841 nan 8.300 nan 0.000 0.457 76 S N -0.688 115.138 115.700 0.210 0.000 2.661 76 S HA 0.713 5.183 4.470 -0.001 0.000 0.285 76 S C -1.788 172.929 174.600 0.195 0.000 1.138 76 S CA -1.071 57.185 58.200 0.093 0.000 0.855 76 S CB 2.264 65.484 63.200 0.033 0.000 1.136 76 S HN 0.748 nan 8.310 nan 0.000 0.484 77 E N 0.183 120.459 120.200 0.128 0.000 2.155 77 E HA 0.645 4.994 4.350 -0.001 0.000 0.264 77 E C -0.363 176.275 176.600 0.064 0.000 0.886 77 E CA -0.728 55.741 56.400 0.115 0.000 0.752 77 E CB 1.382 31.152 29.700 0.117 0.000 1.133 77 E HN 0.897 nan 8.360 nan 0.000 0.414 78 E N 2.257 122.489 120.200 0.053 0.000 2.366 78 E HA 0.304 4.654 4.350 -0.001 0.000 0.278 78 E C 0.031 176.647 176.600 0.025 0.000 0.923 78 E CA -0.963 55.457 56.400 0.034 0.000 0.761 78 E CB 0.858 30.575 29.700 0.029 0.000 1.231 78 E HN 0.496 nan 8.360 nan 0.000 0.443 79 N N -0.082 118.629 118.700 0.018 0.000 2.708 79 N HA -0.192 4.548 4.740 -0.001 0.000 0.249 79 N C 0.983 176.500 175.510 0.012 0.000 1.097 79 N CA 2.636 55.694 53.050 0.012 0.000 0.710 79 N CB -1.298 37.195 38.487 0.009 0.000 1.032 79 N HN 2.152 nan 8.380 nan 0.000 0.551 80 G N -0.602 108.208 108.800 0.016 0.000 2.246 80 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.273 80 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.273 80 G C -0.371 174.537 174.900 0.014 0.000 1.055 80 G CA 0.689 45.797 45.100 0.015 0.000 0.851 80 G HN 0.723 nan 8.290 nan 0.000 0.500 81 D N -1.450 118.962 120.400 0.021 0.000 2.664 81 D HA 0.647 5.287 4.640 -0.001 0.000 0.292 81 D C -0.630 175.692 176.300 0.037 0.000 1.214 81 D CA -0.791 53.218 54.000 0.016 0.000 0.932 81 D CB 1.076 41.881 40.800 0.007 0.000 1.420 81 D HN 0.043 nan 8.370 nan 0.000 0.471 82 I N 1.139 121.722 120.570 0.021 0.000 2.339 82 I HA 0.307 4.476 4.170 -0.001 0.000 0.290 82 I C -0.408 175.737 176.117 0.047 0.000 0.994 82 I CA -0.621 60.705 61.300 0.044 0.000 1.191 82 I CB 1.609 39.577 38.000 -0.055 0.000 1.343 82 I HN 0.089 nan 8.210 nan 0.000 0.458 83 V N 5.916 125.897 119.914 0.112 0.000 2.328 83 V HA 0.258 4.377 4.120 -0.001 0.000 0.278 83 V C -0.188 175.983 176.094 0.129 0.000 1.021 83 V CA -0.670 61.682 62.300 0.086 0.000 0.838 83 V CB 1.068 32.935 31.823 0.073 0.000 0.999 83 V HN 0.779 nan 8.190 nan 0.000 0.447 84 c N 4.975 123.613 118.600 0.062 0.000 2.585 84 c HA 0.719 5.289 4.570 -0.001 0.000 0.406 84 c C 1.272 175.399 174.090 0.061 0.000 1.312 84 c CA 0.273 56.639 56.329 0.061 0.000 1.924 84 c CB -0.437 42.035 42.510 -0.063 0.000 2.578 84 c HN 1.096 nan 8.230 nan 0.000 0.580 85 G N 1.175 110.034 108.800 0.098 0.000 3.247 85 G HA2 0.859 4.818 3.960 -0.001 0.000 0.199 85 G HA3 0.859 4.818 3.960 -0.001 0.000 0.199 85 G C -0.208 174.732 174.900 0.067 0.000 1.172 85 G CA 0.230 45.369 45.100 0.065 0.000 0.844 85 G HN 1.595 nan 8.290 nan 0.000 0.619 89 D N 1.911 122.322 120.400 0.018 0.000 2.441 89 D HA 0.236 4.876 4.640 -0.001 0.000 0.231 89 D C -1.347 174.958 176.300 0.008 0.000 1.073 89 D CA -1.734 52.274 54.000 0.014 0.000 0.850 89 D CB 2.471 43.284 40.800 0.022 0.000 1.062 89 D HN -0.116 nan 8.370 nan 0.000 0.524 90 P HA -0.128 nan 4.420 nan 0.000 0.218 90 P C 1.696 178.982 177.300 -0.022 0.000 1.148 90 P CA 0.460 63.552 63.100 -0.014 0.000 0.822 90 P CB 0.271 31.961 31.700 -0.017 0.000 0.784 91 c N 0.414 119.003 118.600 -0.019 0.000 2.446 91 c HA -0.032 4.538 4.570 -0.001 0.000 0.277 91 c C 2.685 176.759 174.090 -0.027 0.000 1.275 91 c CA 1.034 57.345 56.329 -0.030 0.000 1.727 91 c CB -1.432 41.062 42.510 -0.027 0.000 2.010 91 c HN 0.177 nan 8.230 nan 0.000 0.486 92 K N 0.402 120.805 120.400 0.006 0.000 2.148 92 K HA -0.156 4.163 4.320 -0.001 0.000 0.204 92 K C 2.201 178.813 176.600 0.019 0.000 1.050 92 K CA 1.190 57.508 56.287 0.051 0.000 0.942 92 K CB -0.256 32.306 32.500 0.102 0.000 0.724 92 K HN 0.532 nan 8.250 nan 0.000 0.446 93 K N 1.751 122.144 120.400 -0.012 0.000 2.148 93 K HA -0.198 4.121 4.320 -0.001 0.000 0.204 93 K C 1.990 178.518 176.600 -0.121 0.000 1.050 93 K CA 1.355 57.607 56.287 -0.059 0.000 0.942 93 K CB 0.124 32.604 32.500 -0.033 0.000 0.724 93 K HN 0.116 nan 8.250 nan 0.000 0.446 94 E N 0.585 120.727 120.200 -0.098 0.000 2.106 94 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 94 E C 1.898 178.407 176.600 -0.150 0.000 0.984 94 E CA 1.088 57.420 56.400 -0.113 0.000 0.806 94 E CB -0.024 29.621 29.700 -0.091 0.000 0.750 94 E HN 0.351 nan 8.360 nan 0.000 0.458 95 I N 0.534 121.012 120.570 -0.153 0.000 2.226 95 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 95 I C 2.782 178.727 176.117 -0.287 0.000 1.100 95 I CA 0.774 61.973 61.300 -0.167 0.000 1.374 95 I CB -0.378 37.584 38.000 -0.063 0.000 1.057 95 I HN 0.390 nan 8.210 nan 0.000 0.413 96 c N 1.272 119.510 118.600 -0.603 0.000 2.429 96 c HA -0.144 4.426 4.570 -0.001 0.000 0.277 96 c C 2.820 176.628 174.090 -0.470 0.000 1.262 96 c CA 1.082 56.779 56.329 -1.054 0.000 1.733 96 c CB -0.947 40.904 42.510 -1.099 0.000 2.010 96 c HN 0.442 nan 8.230 nan 0.000 0.483 97 E N 0.015 120.040 120.200 -0.292 0.000 2.110 97 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 97 E C 2.306 178.809 176.600 -0.163 0.000 0.988 97 E CA 1.588 57.874 56.400 -0.190 0.000 0.804 97 E CB -0.795 28.820 29.700 -0.142 0.000 0.745 97 E HN 0.769 nan 8.360 nan 0.000 0.458 98 c N 1.422 119.930 118.600 -0.153 0.000 2.413 98 c HA -0.146 4.423 4.570 -0.001 0.000 0.277 98 c C 2.309 176.350 174.090 -0.081 0.000 1.228 98 c CA 0.858 57.107 56.329 -0.134 0.000 1.731 98 c CB -0.832 41.609 42.510 -0.115 0.000 2.042 98 c HN 0.408 nan 8.230 nan 0.000 0.468 99 D N -0.025 120.326 120.400 -0.081 0.000 2.117 99 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 99 D C 2.272 178.578 176.300 0.011 0.000 0.987 99 D CA 0.967 54.916 54.000 -0.085 0.000 0.829 99 D CB -0.559 40.287 40.800 0.077 0.000 0.961 99 D HN 0.515 nan 8.370 nan 0.000 0.460 100 R N 0.817 121.262 120.500 -0.093 0.000 2.073 100 R HA -0.107 4.233 4.340 -0.001 0.000 0.234 100 R C 2.087 178.322 176.300 -0.109 0.000 1.134 100 R CA 1.613 57.648 56.100 -0.108 0.000 0.952 100 R CB -0.219 29.992 30.300 -0.147 0.000 0.850 100 R HN 0.104 nan 8.270 nan 0.000 0.433 101 A N 0.790 123.536 122.820 -0.123 0.000 1.902 101 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 101 A C 2.391 179.847 177.584 -0.213 0.000 1.181 101 A CA 1.749 53.701 52.037 -0.143 0.000 0.623 101 A CB -0.805 18.115 19.000 -0.134 0.000 0.818 101 A HN 0.583 nan 8.150 nan 0.000 0.443 102 A N -0.233 122.442 122.820 -0.242 0.000 1.898 102 A HA 0.199 4.519 4.320 -0.001 0.000 0.216 102 A C 2.505 179.628 177.584 -0.769 0.000 1.181 102 A CA 1.983 53.700 52.037 -0.533 0.000 0.620 102 A CB -0.995 17.733 19.000 -0.453 0.000 0.819 102 A HN 1.037 nan 8.150 nan 0.000 0.442 103 A N 0.072 122.713 122.820 -0.298 0.000 1.877 103 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 103 A C 2.119 179.603 177.584 -0.166 0.000 1.186 103 A CA 1.602 53.538 52.037 -0.169 0.000 0.620 103 A CB -0.634 18.340 19.000 -0.044 0.000 0.822 103 A HN 0.495 nan 8.150 nan 0.000 0.443 104 I N -1.011 119.463 120.570 -0.160 0.000 2.226 104 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 104 I C 2.676 178.720 176.117 -0.121 0.000 1.100 104 I CA 1.171 62.404 61.300 -0.111 0.000 1.374 104 I CB -0.442 37.500 38.000 -0.096 0.000 1.057 104 I HN 0.546 nan 8.210 nan 0.000 0.413 105 c N 0.898 119.366 118.600 -0.220 0.000 2.413 105 c HA -0.215 4.354 4.570 -0.001 0.000 0.276 105 c C 2.802 176.839 174.090 -0.089 0.000 1.248 105 c CA 0.784 56.996 56.329 -0.196 0.000 1.742 105 c CB -1.064 41.263 42.510 -0.305 0.000 2.017 105 c HN 0.422 nan 8.230 nan 0.000 0.481 106 F N 1.170 121.032 119.950 -0.147 0.000 2.134 106 F HA -0.011 4.516 4.527 -0.001 0.000 0.299 106 F C 2.594 178.356 175.800 -0.064 0.000 1.097 106 F CA 1.699 59.586 58.000 -0.187 0.000 1.264 106 F CB -1.263 37.435 39.000 -0.503 0.000 1.001 106 F HN 0.268 nan 8.300 nan 0.000 0.479 107 R N 0.608 121.173 120.500 0.110 0.000 2.073 107 R HA -0.173 4.167 4.340 -0.001 0.000 0.234 107 R C 1.560 177.894 176.300 0.056 0.000 1.134 107 R CA 2.087 58.221 56.100 0.056 0.000 0.952 107 R CB -0.481 29.823 30.300 0.007 0.000 0.850 107 R HN 0.119 nan 8.270 nan 0.000 0.433 108 D N 0.115 120.538 120.400 0.039 0.000 2.310 108 D HA -0.069 4.570 4.640 -0.001 0.000 0.212 108 D C 0.437 176.777 176.300 0.066 0.000 0.965 108 D CA 0.835 54.857 54.000 0.037 0.000 0.879 108 D CB -0.049 40.757 40.800 0.010 0.000 0.921 108 D HN 0.275 nan 8.370 nan 0.000 0.510 109 N N -0.033 118.731 118.700 0.106 0.000 2.282 109 N HA 0.131 4.871 4.740 -0.001 0.000 0.240 109 N C 1.289 176.918 175.510 0.198 0.000 1.182 109 N CA -0.046 53.087 53.050 0.139 0.000 0.874 109 N CB 0.969 39.542 38.487 0.143 0.000 1.126 109 N HN 0.170 nan 8.380 nan 0.000 0.516 110 L N 1.017 122.348 121.223 0.181 0.000 2.265 110 L HA -0.147 4.192 4.340 -0.001 0.000 0.215 110 L C 2.039 179.038 176.870 0.214 0.000 1.117 110 L CA 1.063 56.029 54.840 0.210 0.000 0.782 110 L CB -0.363 41.771 42.059 0.125 0.000 0.914 110 L HN 0.352 nan 8.230 nan 0.000 0.441 111 N N -0.948 117.847 118.700 0.159 0.000 2.205 111 N HA -0.199 4.540 4.740 -0.001 0.000 0.186 111 N C 1.284 176.891 175.510 0.161 0.000 1.015 111 N CA 1.618 54.751 53.050 0.138 0.000 0.862 111 N CB -0.386 38.161 38.487 0.100 0.000 0.986 111 N HN 0.349 nan 8.380 nan 0.000 0.429 112 T N -4.367 110.300 114.554 0.189 0.000 3.044 112 T HA 0.046 4.395 4.350 -0.001 0.000 0.260 112 T C 0.103 174.959 174.700 0.261 0.000 1.019 112 T CA -0.753 61.463 62.100 0.192 0.000 0.921 112 T CB -0.627 68.332 68.868 0.151 0.000 1.053 112 T HN 0.273 nan 8.240 nan 0.000 0.533 113 Y N 3.197 123.612 120.300 0.191 0.000 2.721 113 Y HA 0.318 4.867 4.550 -0.001 0.000 0.329 113 Y C 0.077 176.151 175.900 0.290 0.000 1.211 113 Y CA -0.197 58.047 58.100 0.239 0.000 1.512 113 Y CB 0.233 38.812 38.460 0.197 0.000 1.249 113 Y HN 0.173 nan 8.280 nan 0.000 0.549 114 N N 5.639 124.339 118.700 -0.000 0.000 2.727 114 N HA 0.048 4.787 4.740 -0.001 0.000 0.252 114 N C 0.014 175.472 175.510 -0.086 0.000 1.283 114 N CA -0.264 52.811 53.050 0.042 0.000 0.782 114 N CB 0.303 38.858 38.487 0.112 0.000 1.199 114 N HN 0.880 nan 8.380 nan 0.000 0.520 115 D N 1.408 121.737 120.400 -0.118 0.000 2.178 115 D HA -0.145 4.495 4.640 -0.001 0.000 0.202 115 D C 0.943 177.216 176.300 -0.044 0.000 0.974 115 D CA 0.764 54.751 54.000 -0.023 0.000 0.841 115 D CB 0.457 41.309 40.800 0.087 0.000 0.953 115 D HN 0.207 nan 8.370 nan 0.000 0.478 116 K N 0.819 121.174 120.400 -0.076 0.000 2.147 116 K HA -0.112 4.208 4.320 -0.001 0.000 0.205 116 K C 2.111 178.632 176.600 -0.132 0.000 1.049 116 K CA 0.807 57.044 56.287 -0.083 0.000 0.936 116 K CB -0.133 32.322 32.500 -0.076 0.000 0.722 116 K HN 0.318 nan 8.250 nan 0.000 0.446 117 K N -0.727 119.511 120.400 -0.270 0.000 2.202 117 K HA -0.021 4.298 4.320 -0.001 0.000 0.201 117 K C 1.272 177.535 176.600 -0.562 0.000 1.051 117 K CA 0.565 56.575 56.287 -0.462 0.000 0.977 117 K CB 0.236 32.280 32.500 -0.761 0.000 0.792 117 K HN -0.009 nan 8.250 nan 0.000 0.469 118 Y N -0.772 119.309 120.300 -0.365 0.000 2.449 118 Y HA 0.108 4.658 4.550 -0.001 0.000 0.254 118 Y C 0.453 176.056 175.900 -0.496 0.000 1.140 118 Y CA -0.752 56.944 58.100 -0.673 0.000 1.272 118 Y CB 0.097 37.710 38.460 -1.410 0.000 1.114 118 Y HN 0.130 nan 8.280 nan 0.000 0.525 119 W N 2.004 123.143 121.300 -0.268 0.000 2.210 119 W HA 0.357 5.017 4.660 -0.001 0.000 0.330 119 W C 0.627 177.147 176.519 0.001 0.000 1.334 119 W CA 0.467 57.749 57.345 -0.104 0.000 1.227 119 W CB 0.610 30.031 29.460 -0.066 0.000 1.178 119 W HN 0.133 nan 8.180 nan 0.000 0.560 120 A N 5.441 127.947 122.820 -0.522 0.000 2.466 120 A HA -0.336 3.983 4.320 -0.001 0.000 0.295 120 A C 0.595 178.185 177.584 0.011 0.000 1.465 120 A CA 0.926 52.845 52.037 -0.197 0.000 0.744 120 A CB -2.277 16.739 19.000 0.027 0.000 1.098 120 A HN 0.720 nan 8.150 nan 0.000 0.402 121 F N 0.210 120.057 119.950 -0.172 0.000 2.202 121 F HA 0.290 4.817 4.527 -0.001 0.000 0.301 121 F C 1.647 177.402 175.800 -0.076 0.000 1.082 121 F CA 2.277 60.215 58.000 -0.103 0.000 1.313 121 F CB -0.206 38.749 39.000 -0.076 0.000 1.024 121 F HN 1.819 nan 8.300 nan 0.000 0.495 122 G N -1.362 107.416 108.800 -0.036 0.000 2.788 122 G HA2 0.169 4.128 3.960 -0.001 0.000 0.686 122 G HA3 0.169 4.128 3.960 -0.001 0.000 0.686 122 G C 0.458 175.301 174.900 -0.094 0.000 1.147 122 G CA -0.410 44.623 45.100 -0.111 0.000 0.755 122 G HN 0.653 nan 8.290 nan 0.000 0.634 123 A N 1.576 124.355 122.820 -0.068 0.000 1.930 123 A HA 0.361 4.681 4.320 -0.001 0.000 0.217 123 A C 2.721 180.268 177.584 -0.063 0.000 1.175 123 A CA 2.762 54.769 52.037 -0.050 0.000 0.627 123 A CB -0.839 18.141 19.000 -0.034 0.000 0.815 123 A HN 2.334 nan 8.150 nan 0.000 0.443 124 K N 0.211 120.560 120.400 -0.086 0.000 2.152 124 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 124 K C 1.610 178.147 176.600 -0.104 0.000 1.048 124 K CA 1.836 58.072 56.287 -0.086 0.000 0.933 124 K CB -0.995 nan 32.500 nan 0.000 0.721 124 K HN 0.562 nan 8.250 nan 0.000 0.447 125 N N -0.513 118.081 118.700 -0.177 0.000 2.494 125 N HA 0.001 4.740 4.740 -0.001 0.000 0.182 125 N C -0.237 175.275 175.510 0.003 0.000 1.076 125 N CA 0.763 53.693 53.050 -0.200 0.000 0.908 125 N CB -0.142 37.923 38.487 -0.704 0.000 0.967 125 N HN 0.497 nan 8.380 nan 0.000 0.449 126 c N 2.042 120.645 118.600 0.004 0.000 3.094 126 c HA 0.360 4.930 4.570 -0.001 0.000 0.262 126 c C -2.394 171.694 174.090 -0.003 0.000 1.459 126 c CA -1.768 54.577 56.329 0.026 0.000 1.570 126 c CB 0.058 42.566 42.510 -0.004 0.000 2.056 126 c HN 0.094 nan 8.230 nan 0.000 0.499 127 P HA 0.008 nan 4.420 nan 0.000 0.264 127 P C 0.827 178.136 177.300 0.015 0.000 1.183 127 P CA 0.634 63.737 63.100 0.004 0.000 0.763 127 P CB 0.697 32.401 31.700 0.006 0.000 0.807 128 Q N 2.587 122.396 119.800 0.015 0.000 2.226 128 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 128 Q C 1.134 177.155 176.000 0.036 0.000 0.975 128 Q CA 1.868 57.688 55.803 0.028 0.000 0.866 128 Q CB -0.442 28.311 28.738 0.026 0.000 0.915 128 Q HN 0.444 nan 8.270 nan 0.000 0.440 129 E N -0.082 120.134 120.200 0.026 0.000 2.347 129 E HA -0.110 4.239 4.350 -0.001 0.000 0.196 129 E C 0.682 177.299 176.600 0.029 0.000 1.008 129 E CA 0.985 57.401 56.400 0.026 0.000 0.852 129 E CB 0.104 29.815 29.700 0.018 0.000 0.783 129 E HN 0.463 nan 8.360 nan 0.000 0.505 130 E N 0.318 120.538 120.200 0.033 0.000 2.501 130 E HA 0.159 4.509 4.350 -0.001 0.000 0.200 130 E C -0.411 176.220 176.600 0.051 0.000 1.016 130 E CA -0.169 56.252 56.400 0.034 0.000 0.921 130 E CB 0.637 30.356 29.700 0.031 0.000 1.034 130 E HN -0.042 nan 8.360 nan 0.000 0.468 131 S N 2.190 117.935 115.700 0.074 0.000 2.466 131 S HA -0.021 4.449 4.470 -0.001 0.000 0.286 131 S C 0.124 174.789 174.600 0.108 0.000 1.221 131 S CA 0.161 58.439 58.200 0.131 0.000 1.091 131 S CB 0.234 63.521 63.200 0.145 0.000 0.956 131 S HN 0.272 nan 8.310 nan 0.000 0.501 132 E N 4.986 125.222 120.200 0.061 0.000 2.344 132 E HA 0.116 4.465 4.350 -0.001 0.000 0.270 132 E C -2.031 174.675 176.600 0.177 0.000 1.021 132 E CA -1.650 54.747 56.400 -0.004 0.000 0.887 132 E CB 0.494 30.013 29.700 -0.302 0.000 0.997 132 E HN 0.289 nan 8.360 nan 0.000 0.429 133 P HA 0.086 nan 4.420 nan 0.000 0.278 133 P C -0.265 177.158 177.300 0.205 0.000 1.238 133 P CA -0.535 62.660 63.100 0.160 0.000 0.794 133 P CB 0.840 32.590 31.700 0.083 0.000 0.955 134 c N 0.000 118.650 118.600 0.083 0.000 2.653 134 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 134 c CA 0.000 56.293 56.329 -0.060 0.000 1.963 134 c CB 0.000 42.390 42.510 -0.200 0.000 2.134 134 c HN 0.000 nan 8.230 nan 0.000 0.568