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 1p7o_1_F DATA FIRST_RESID 1 DATA SEQUENCE NLLQFRNMIK cTIPGREPLL AFSNYGcYcG KGGSGTPVDE LDRccQTHDN DATA SEQUENCE cYDKAEKLPE cKGILSGPYF NTYSYDcTDG KLTcNDQNDK cKLFIcNcDR DATA SEQUENCE TAAMcFAKAP YNEAYNHFNR QLcK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.511 175.510 0.002 0.000 1.280 1 N CA 0.000 52.985 53.050 -0.108 0.000 0.885 1 N CB 0.000 38.483 38.487 -0.008 0.000 1.341 2 L N 0.388 121.631 121.223 0.034 0.000 2.189 2 L HA -0.130 4.210 4.340 -0.000 0.000 0.214 2 L C 2.297 179.249 176.870 0.137 0.000 1.097 2 L CA 1.394 56.297 54.840 0.104 0.000 0.764 2 L CB -0.421 41.627 42.059 -0.020 0.000 0.900 2 L HN 0.491 nan 8.230 nan 0.000 0.436 3 L N -1.113 120.166 121.223 0.093 0.000 2.109 3 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 3 L C 2.642 179.566 176.870 0.090 0.000 1.086 3 L CA 1.058 55.948 54.840 0.083 0.000 0.760 3 L CB -0.400 41.704 42.059 0.075 0.000 0.910 3 L HN 0.324 nan 8.230 nan 0.000 0.437 4 Q N -0.805 119.038 119.800 0.072 0.000 2.084 4 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 4 Q C 2.166 178.244 176.000 0.129 0.000 0.978 4 Q CA 1.510 57.363 55.803 0.083 0.000 0.844 4 Q CB -0.207 28.463 28.738 -0.114 0.000 0.898 4 Q HN 0.349 nan 8.270 nan 0.000 0.426 5 F N 1.932 121.887 119.950 0.009 0.000 2.095 5 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 5 F C 2.352 178.127 175.800 -0.041 0.000 1.104 5 F CA 1.683 59.674 58.000 -0.015 0.000 1.232 5 F CB -0.397 38.618 39.000 0.025 0.000 0.987 5 F HN -0.095 nan 8.300 nan 0.000 0.475 6 R N 0.389 120.829 120.500 -0.100 0.000 2.083 6 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 6 R C 1.985 178.229 176.300 -0.093 0.000 1.137 6 R CA 1.960 57.956 56.100 -0.174 0.000 0.951 6 R CB -0.511 29.765 30.300 -0.041 0.000 0.851 6 R HN 0.250 nan 8.270 nan 0.000 0.434 7 N N 0.206 118.912 118.700 0.011 0.000 2.381 7 N HA -0.128 4.612 4.740 -0.000 0.000 0.182 7 N C 1.634 177.190 175.510 0.077 0.000 1.025 7 N CA 1.255 54.352 53.050 0.078 0.000 0.888 7 N CB -0.060 38.538 38.487 0.183 0.000 0.965 7 N HN 0.399 nan 8.380 nan 0.000 0.438 8 M N -0.072 119.526 119.600 -0.005 0.000 2.254 8 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 8 M C 1.374 177.626 176.300 -0.080 0.000 1.066 8 M CA 0.781 56.061 55.300 -0.033 0.000 1.123 8 M CB 0.048 32.596 32.600 -0.087 0.000 1.388 8 M HN 0.015 nan 8.290 nan 0.000 0.425 9 I N 0.299 120.767 120.570 -0.170 0.000 2.286 9 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 9 I C 2.104 178.214 176.117 -0.012 0.000 1.104 9 I CA 1.438 62.653 61.300 -0.142 0.000 1.397 9 I CB -1.264 36.634 38.000 -0.169 0.000 1.072 9 I HN 0.280 nan 8.210 nan 0.000 0.417 10 K N 0.088 120.488 120.400 0.001 0.000 2.152 10 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 10 K C 2.353 178.972 176.600 0.031 0.000 1.048 10 K CA 1.477 57.779 56.287 0.026 0.000 0.933 10 K CB -0.303 32.214 32.500 0.029 0.000 0.721 10 K HN 0.378 nan 8.250 nan 0.000 0.447 11 c N 1.041 119.665 118.600 0.040 0.000 2.436 11 c HA -0.115 4.455 4.570 -0.000 0.000 0.277 11 c C 2.930 177.038 174.090 0.030 0.000 1.241 11 c CA 1.904 58.263 56.329 0.049 0.000 1.721 11 c CB -0.912 41.649 42.510 0.085 0.000 2.043 11 c HN 0.649 nan 8.230 nan 0.000 0.472 12 T N -1.925 112.638 114.554 0.016 0.000 3.081 12 T HA 0.248 4.598 4.350 -0.000 0.000 0.255 12 T C 0.659 175.375 174.700 0.026 0.000 1.113 12 T CA 0.689 62.795 62.100 0.011 0.000 1.082 12 T CB -0.343 68.517 68.868 -0.013 0.000 0.939 12 T HN 0.553 nan 8.240 nan 0.000 0.506 13 I N 1.326 121.919 120.570 0.038 0.000 2.871 13 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 13 I C -2.353 173.783 176.117 0.033 0.000 1.390 13 I CA -2.141 59.191 61.300 0.053 0.000 0.958 13 I CB 2.053 40.126 38.000 0.120 0.000 1.618 13 I HN -0.129 nan 8.210 nan 0.000 0.595 14 P HA -0.128 nan 4.420 nan 0.000 0.219 14 P C 1.633 178.928 177.300 -0.008 0.000 1.146 14 P CA 0.981 64.085 63.100 0.007 0.000 0.808 14 P CB 0.248 31.952 31.700 0.006 0.000 0.779 15 G N -1.122 107.668 108.800 -0.017 0.000 3.061 15 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.208 15 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.208 15 G C 0.445 175.300 174.900 -0.075 0.000 1.175 15 G CA -0.014 45.061 45.100 -0.041 0.000 0.812 15 G HN 0.243 nan 8.290 nan 0.000 0.523 16 R N -0.866 119.593 120.500 -0.069 0.000 2.739 16 R HA 0.339 4.679 4.340 -0.000 0.000 0.271 16 R C -1.593 174.657 176.300 -0.083 0.000 1.010 16 R CA -0.948 55.079 56.100 -0.122 0.000 0.897 16 R CB 1.449 31.621 30.300 -0.214 0.000 1.236 16 R HN 0.070 nan 8.270 nan 0.000 0.466 17 E N 2.694 122.828 120.200 -0.109 0.000 2.046 17 E HA 0.241 4.591 4.350 -0.000 0.000 0.279 17 E C -2.072 174.476 176.600 -0.087 0.000 0.989 17 E CA -2.501 53.859 56.400 -0.066 0.000 0.798 17 E CB 1.318 30.985 29.700 -0.054 0.000 1.086 17 E HN 0.181 nan 8.360 nan 0.000 0.399 18 P HA -0.189 nan 4.420 nan 0.000 0.217 18 P C 0.715 178.040 177.300 0.041 0.000 1.148 18 P CA 1.245 64.393 63.100 0.079 0.000 0.834 18 P CB 0.157 31.912 31.700 0.092 0.000 0.783 19 L N -2.264 118.967 121.223 0.014 0.000 2.552 19 L HA -0.001 4.339 4.340 -0.000 0.000 0.227 19 L C 1.916 178.799 176.870 0.022 0.000 1.146 19 L CA 0.605 55.464 54.840 0.032 0.000 0.858 19 L CB -0.360 41.719 42.059 0.034 0.000 0.969 19 L HN 0.024 nan 8.230 nan 0.000 0.451 20 L N -1.649 119.558 121.223 -0.028 0.000 2.575 20 L HA 0.223 4.563 4.340 -0.000 0.000 0.228 20 L C 2.344 179.198 176.870 -0.026 0.000 1.075 20 L CA 0.353 55.195 54.840 0.004 0.000 0.867 20 L CB -0.062 41.984 42.059 -0.022 0.000 1.097 20 L HN 0.114 nan 8.230 nan 0.000 0.485 21 A N -0.496 122.176 122.820 -0.246 0.000 2.014 21 A HA 0.142 4.462 4.320 -0.000 0.000 0.210 21 A C 1.234 178.583 177.584 -0.392 0.000 1.188 21 A CA 0.632 52.393 52.037 -0.460 0.000 0.731 21 A CB 0.002 18.286 19.000 -1.194 0.000 0.858 21 A HN 0.314 nan 8.150 nan 0.000 0.464 22 F N -0.757 119.255 119.950 0.104 0.000 2.724 22 F HA 0.325 4.852 4.527 -0.000 0.000 0.310 22 F C 1.911 177.752 175.800 0.070 0.000 1.107 22 F CA -0.189 57.821 58.000 0.017 0.000 1.218 22 F CB -0.102 38.817 39.000 -0.135 0.000 1.042 22 F HN 0.006 nan 8.300 nan 0.000 0.540 23 S N 0.359 116.174 115.700 0.192 0.000 2.357 23 S HA -0.030 4.440 4.470 -0.000 0.000 0.221 23 S C 1.043 175.714 174.600 0.117 0.000 1.031 23 S CA 1.147 59.430 58.200 0.137 0.000 0.982 23 S CB -0.101 63.145 63.200 0.076 0.000 0.853 23 S HN 0.309 nan 8.310 nan 0.000 0.458 24 N N 0.313 119.074 118.700 0.102 0.000 2.642 24 N HA 0.182 4.922 4.740 -0.000 0.000 0.308 24 N C -1.410 174.210 175.510 0.183 0.000 1.914 24 N CA -0.184 52.904 53.050 0.063 0.000 0.893 24 N CB 0.684 39.078 38.487 -0.155 0.000 1.322 24 N HN 0.296 nan 8.380 nan 0.000 0.490 25 Y N 1.272 121.632 120.300 0.101 0.000 2.330 25 Y HA 0.519 5.069 4.550 -0.000 0.000 0.336 25 Y C 1.169 177.090 175.900 0.035 0.000 1.036 25 Y CA 0.462 58.618 58.100 0.094 0.000 1.125 25 Y CB 0.748 39.254 38.460 0.077 0.000 1.194 25 Y HN 0.518 nan 8.280 nan 0.000 0.469 26 G N 3.081 111.796 108.800 -0.141 0.000 2.566 26 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.280 26 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.280 26 G C 0.644 175.465 174.900 -0.132 0.000 1.225 26 G CA 0.153 45.055 45.100 -0.329 0.000 0.966 26 G HN 0.890 nan 8.290 nan 0.000 0.560 27 c N -1.522 117.026 118.600 -0.087 0.000 3.019 27 c HA 0.482 5.052 4.570 -0.000 0.000 0.295 27 c C 1.899 175.919 174.090 -0.117 0.000 1.256 27 c CA 1.120 57.435 56.329 -0.024 0.000 1.706 27 c CB -0.796 41.711 42.510 -0.005 0.000 2.153 27 c HN 0.506 nan 8.230 nan 0.000 0.618 28 Y N -0.797 119.521 120.300 0.032 0.000 2.467 28 Y HA 0.261 4.811 4.550 -0.000 0.000 0.259 28 Y C 1.481 177.437 175.900 0.093 0.000 1.084 28 Y CA -0.431 57.704 58.100 0.059 0.000 1.275 28 Y CB -0.280 38.204 38.460 0.041 0.000 1.208 28 Y HN 0.095 nan 8.280 nan 0.000 0.511 29 c N 2.211 120.951 118.600 0.234 0.000 2.627 29 c HA 0.566 5.136 4.570 -0.000 0.000 0.404 29 c C 1.185 175.389 174.090 0.190 0.000 1.340 29 c CA 0.441 56.890 56.329 0.199 0.000 1.758 29 c CB -1.140 41.467 42.510 0.161 0.000 2.501 29 c HN 0.810 nan 8.230 nan 0.000 0.588 30 G N 3.650 112.567 108.800 0.195 0.000 2.549 30 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.404 30 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.404 30 G C -0.837 174.151 174.900 0.145 0.000 1.292 30 G CA -1.048 44.149 45.100 0.162 0.000 0.935 30 G HN 0.775 nan 8.290 nan 0.000 0.512 31 K N 0.780 121.256 120.400 0.128 0.000 2.504 31 K HA 0.361 4.681 4.320 -0.000 0.000 0.278 31 K C 1.212 177.865 176.600 0.088 0.000 1.025 31 K CA 0.894 57.258 56.287 0.130 0.000 1.093 31 K CB -0.082 32.484 32.500 0.110 0.000 0.873 31 K HN 2.060 nan 8.250 nan 0.000 0.483 32 G N 2.540 111.398 108.800 0.096 0.000 2.692 32 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.341 32 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.341 32 G C 0.291 175.157 174.900 -0.056 0.000 0.083 32 G CA 0.114 45.235 45.100 0.034 0.000 1.216 32 G HN 0.777 nan 8.290 nan 0.000 0.568 33 G N 1.048 109.749 108.800 -0.165 0.000 2.489 33 G HA2 1.020 4.980 3.960 -0.000 0.000 0.327 33 G HA3 1.020 4.980 3.960 -0.000 0.000 0.327 33 G C -0.019 174.474 174.900 -0.679 0.000 1.189 33 G CA 0.416 45.224 45.100 -0.486 0.000 0.962 33 G HN 1.972 nan 8.290 nan 0.000 0.486 34 S N -1.542 113.697 115.700 -0.768 0.000 2.643 34 S HA 0.883 5.353 4.470 -0.000 0.000 0.270 34 S C 0.348 174.823 174.600 -0.209 0.000 1.166 34 S CA 0.431 58.390 58.200 -0.401 0.000 0.815 34 S CB 1.234 64.346 63.200 -0.147 0.000 1.139 34 S HN 2.660 nan 8.310 nan 0.000 0.472 35 G N 0.556 109.382 108.800 0.043 0.000 2.553 35 G HA2 0.172 4.132 3.960 -0.000 0.000 0.242 35 G HA3 0.172 4.132 3.960 -0.000 0.000 0.242 35 G C -0.019 175.038 174.900 0.260 0.000 1.277 35 G CA 0.424 45.593 45.100 0.115 0.000 0.910 35 G HN 2.311 nan 8.290 nan 0.000 0.576 36 T N -0.367 114.294 114.554 0.179 0.000 2.888 36 T HA 0.721 5.071 4.350 -0.000 0.000 0.284 36 T C -2.535 172.226 174.700 0.103 0.000 1.017 36 T CA -0.926 61.255 62.100 0.136 0.000 1.022 36 T CB 2.120 71.011 68.868 0.039 0.000 1.013 36 T HN 0.562 nan 8.240 nan 0.000 0.465 37 P HA 0.063 nan 4.420 nan 0.000 0.266 37 P C 1.262 178.475 177.300 -0.145 0.000 1.193 37 P CA -0.389 62.687 63.100 -0.040 0.000 0.770 37 P CB 0.428 32.059 31.700 -0.114 0.000 0.836 38 V N -1.399 118.345 119.914 -0.284 0.000 2.878 38 V HA 0.092 4.212 4.120 -0.000 0.000 0.250 38 V C 0.363 176.271 176.094 -0.310 0.000 1.075 38 V CA 1.502 63.507 62.300 -0.492 0.000 1.096 38 V CB -0.960 30.207 31.823 -1.094 0.000 0.724 38 V HN 0.632 nan 8.190 nan 0.000 0.467 39 D N -1.993 118.325 120.400 -0.137 0.000 2.851 39 D HA 0.138 4.777 4.640 -0.000 0.000 0.339 39 D C 0.911 177.212 176.300 0.002 0.000 1.347 39 D CA -0.050 53.944 54.000 -0.010 0.000 0.888 39 D CB 0.841 41.717 40.800 0.127 0.000 1.431 39 D HN -0.024 nan 8.370 nan 0.000 0.509 40 E N -0.567 119.646 120.200 0.021 0.000 2.085 40 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 40 E C 1.819 178.407 176.600 -0.019 0.000 0.994 40 E CA 0.894 57.294 56.400 0.002 0.000 0.801 40 E CB 0.026 29.736 29.700 0.016 0.000 0.743 40 E HN 0.437 nan 8.360 nan 0.000 0.453 41 L N 0.812 122.015 121.223 -0.033 0.000 2.017 41 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 41 L C 2.251 179.020 176.870 -0.168 0.000 1.073 41 L CA 1.821 56.558 54.840 -0.172 0.000 0.745 41 L CB -0.347 41.504 42.059 -0.348 0.000 0.894 41 L HN 0.222 nan 8.230 nan 0.000 0.432 42 D N -0.127 120.259 120.400 -0.023 0.000 2.149 42 D HA -0.265 4.374 4.640 -0.000 0.000 0.198 42 D C 2.223 178.505 176.300 -0.030 0.000 0.990 42 D CA 1.234 55.255 54.000 0.034 0.000 0.839 42 D CB 0.063 40.896 40.800 0.056 0.000 0.948 42 D HN 0.210 nan 8.370 nan 0.000 0.460 43 R N -0.298 120.161 120.500 -0.068 0.000 2.081 43 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 43 R C 2.404 178.662 176.300 -0.069 0.000 1.131 43 R CA 1.729 57.760 56.100 -0.115 0.000 0.960 43 R CB -0.718 29.528 30.300 -0.089 0.000 0.856 43 R HN 0.190 nan 8.270 nan 0.000 0.436 44 c N -0.163 118.433 118.600 -0.007 0.000 2.401 44 c HA -0.177 4.393 4.570 -0.000 0.000 0.276 44 c C 2.893 177.075 174.090 0.154 0.000 1.233 44 c CA 0.780 57.162 56.329 0.089 0.000 1.753 44 c CB -1.172 41.477 42.510 0.232 0.000 2.029 44 c HN 0.711 nan 8.230 nan 0.000 0.478 45 c N -0.287 118.398 118.600 0.143 0.000 2.440 45 c HA -0.132 4.438 4.570 -0.000 0.000 0.278 45 c C 2.784 176.970 174.090 0.160 0.000 1.295 45 c CA 1.162 57.617 56.329 0.211 0.000 1.738 45 c CB -1.547 41.075 42.510 0.187 0.000 1.987 45 c HN 0.706 nan 8.230 nan 0.000 0.492 46 Q N 0.692 120.470 119.800 -0.037 0.000 2.050 46 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 46 Q C 2.031 177.957 176.000 -0.123 0.000 0.980 46 Q CA 2.206 57.816 55.803 -0.321 0.000 0.840 46 Q CB -0.245 27.909 28.738 -0.973 0.000 0.898 46 Q HN 0.592 nan 8.270 nan 0.000 0.424 47 T N 0.366 114.865 114.554 -0.092 0.000 2.788 47 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 47 T C 1.522 176.204 174.700 -0.029 0.000 1.044 47 T CA 1.332 63.398 62.100 -0.055 0.000 1.139 47 T CB -0.447 68.393 68.868 -0.047 0.000 0.867 47 T HN 0.460 nan 8.240 nan 0.000 0.454 48 H N 1.083 120.080 119.070 -0.122 0.000 2.290 48 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 48 H C 1.907 177.083 175.328 -0.254 0.000 1.087 48 H CA 1.851 57.751 56.048 -0.248 0.000 1.291 48 H CB -0.077 29.516 29.762 -0.281 0.000 1.369 48 H HN 0.228 nan 8.280 nan 0.000 0.492 49 D N 0.186 120.523 120.400 -0.104 0.000 2.133 49 D HA -0.196 4.444 4.640 -0.000 0.000 0.192 49 D C 2.031 178.326 176.300 -0.009 0.000 1.001 49 D CA 0.989 54.960 54.000 -0.049 0.000 0.844 49 D CB -0.711 40.178 40.800 0.149 0.000 0.944 49 D HN 0.504 nan 8.370 nan 0.000 0.447 50 N N -0.214 118.486 118.700 0.001 0.000 2.120 50 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 50 N C 1.972 177.513 175.510 0.052 0.000 1.024 50 N CA 1.000 54.067 53.050 0.029 0.000 0.852 50 N CB -0.171 38.321 38.487 0.008 0.000 1.003 50 N HN 0.184 nan 8.380 nan 0.000 0.424 51 c N 0.513 119.113 118.600 0.000 0.000 2.413 51 c HA -0.137 4.433 4.570 -0.000 0.000 0.276 51 c C 2.445 176.681 174.090 0.243 0.000 1.248 51 c CA 0.492 56.858 56.329 0.061 0.000 1.742 51 c CB -1.690 40.746 42.510 -0.124 0.000 2.017 51 c HN 0.510 nan 8.230 nan 0.000 0.481 52 Y N 1.183 121.416 120.300 -0.111 0.000 2.224 52 Y HA -0.084 4.466 4.550 -0.000 0.000 0.289 52 Y C 2.336 178.242 175.900 0.010 0.000 1.146 52 Y CA 1.703 59.766 58.100 -0.062 0.000 1.182 52 Y CB -0.993 37.394 38.460 -0.121 0.000 0.983 52 Y HN 0.390 nan 8.280 nan 0.000 0.524 53 D N -0.217 120.287 120.400 0.173 0.000 2.144 53 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 53 D C 2.028 178.367 176.300 0.065 0.000 0.984 53 D CA 1.340 55.396 54.000 0.095 0.000 0.834 53 D CB -0.071 40.774 40.800 0.076 0.000 0.955 53 D HN 0.327 nan 8.370 nan 0.000 0.465 54 K N 0.449 120.915 120.400 0.110 0.000 2.062 54 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 54 K C 2.162 178.703 176.600 -0.099 0.000 1.051 54 K CA 0.878 57.195 56.287 0.050 0.000 0.941 54 K CB -0.037 32.580 32.500 0.195 0.000 0.719 54 K HN -0.002 nan 8.250 nan 0.000 0.440 55 A N 2.171 125.033 122.820 0.070 0.000 1.917 55 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 55 A C 1.913 179.414 177.584 -0.139 0.000 1.182 55 A CA 1.735 53.729 52.037 -0.072 0.000 0.633 55 A CB -0.471 18.639 19.000 0.183 0.000 0.819 55 A HN 0.340 nan 8.150 nan 0.000 0.448 56 E N -0.268 119.887 120.200 -0.076 0.000 2.110 56 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 56 E C 1.687 178.231 176.600 -0.092 0.000 0.988 56 E CA 1.359 57.712 56.400 -0.079 0.000 0.804 56 E CB -0.165 29.502 29.700 -0.055 0.000 0.745 56 E HN 0.630 nan 8.360 nan 0.000 0.458 57 K N 0.444 120.781 120.400 -0.104 0.000 2.426 57 K HA 0.071 4.391 4.320 -0.000 0.000 0.193 57 K C 0.298 176.809 176.600 -0.149 0.000 1.028 57 K CA -0.272 55.953 56.287 -0.103 0.000 1.047 57 K CB 0.209 32.663 32.500 -0.077 0.000 0.821 57 K HN -0.022 nan 8.250 nan 0.000 0.513 58 L N 2.119 123.201 121.223 -0.236 0.000 2.499 58 L HA 0.045 4.385 4.340 -0.000 0.000 0.273 58 L C -1.874 174.891 176.870 -0.175 0.000 1.195 58 L CA -1.314 53.351 54.840 -0.291 0.000 0.882 58 L CB 0.820 42.577 42.059 -0.504 0.000 1.133 58 L HN -0.094 nan 8.230 nan 0.000 0.483 59 P HA -0.131 nan 4.420 nan 0.000 0.218 59 P C 0.676 177.932 177.300 -0.074 0.000 1.148 59 P CA 1.085 64.133 63.100 -0.087 0.000 0.822 59 P CB 0.317 31.975 31.700 -0.070 0.000 0.784 60 E N -1.731 118.418 120.200 -0.085 0.000 2.347 60 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 60 E C 0.171 176.742 176.600 -0.048 0.000 1.008 60 E CA 0.357 56.724 56.400 -0.055 0.000 0.852 60 E CB -0.730 28.943 29.700 -0.044 0.000 0.783 60 E HN 0.193 nan 8.360 nan 0.000 0.505 61 c N 2.339 120.895 118.600 -0.073 0.000 2.256 61 c HA 0.429 4.999 4.570 -0.000 0.000 0.333 61 c C -0.082 173.983 174.090 -0.043 0.000 1.183 61 c CA -0.661 55.635 56.329 -0.054 0.000 1.692 61 c CB -1.393 41.069 42.510 -0.081 0.000 2.274 61 c HN 0.252 nan 8.230 nan 0.000 0.509 62 K N 2.586 122.972 120.400 -0.023 0.000 2.556 62 K HA 0.830 5.150 4.320 -0.000 0.000 0.274 62 K C -0.255 176.342 176.600 -0.005 0.000 0.966 62 K CA -0.460 55.817 56.287 -0.017 0.000 0.865 62 K CB 1.313 33.802 32.500 -0.018 0.000 1.444 62 K HN 0.983 nan 8.250 nan 0.000 0.433 63 G N 0.666 109.464 108.800 -0.003 0.000 2.707 63 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 63 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 63 G C -0.779 174.128 174.900 0.011 0.000 1.315 63 G CA -0.936 44.166 45.100 0.003 0.000 0.832 63 G HN 0.451 nan 8.290 nan 0.000 0.573 64 I N 1.066 121.643 120.570 0.013 0.000 2.752 64 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 64 I C 1.819 177.958 176.117 0.037 0.000 1.188 64 I CA 0.634 61.947 61.300 0.020 0.000 1.427 64 I CB 0.436 38.441 38.000 0.008 0.000 1.365 64 I HN 0.881 nan 8.210 nan 0.000 0.585 65 L N 3.593 124.857 121.223 0.068 0.000 4.001 65 L HA -0.278 4.062 4.340 -0.000 0.000 0.413 65 L C 1.191 178.120 176.870 0.098 0.000 1.185 65 L CA 0.714 55.624 54.840 0.117 0.000 0.963 65 L CB -1.951 40.157 42.059 0.081 0.000 1.976 65 L HN 0.907 nan 8.230 nan 0.000 0.939 66 S N -1.953 113.784 115.700 0.061 0.000 2.556 66 S HA 0.271 4.741 4.470 -0.000 0.000 0.216 66 S C 1.086 175.691 174.600 0.008 0.000 0.970 66 S CA 0.190 58.410 58.200 0.034 0.000 0.912 66 S CB 0.525 63.734 63.200 0.015 0.000 0.790 66 S HN 0.482 nan 8.310 nan 0.000 0.504 67 G N 2.399 111.206 108.800 0.011 0.000 2.527 67 G HA2 0.438 4.398 3.960 -0.000 0.000 0.248 67 G HA3 0.438 4.398 3.960 -0.000 0.000 0.248 67 G C -1.733 173.084 174.900 -0.138 0.000 1.231 67 G CA -1.469 43.587 45.100 -0.074 0.000 0.838 67 G HN 0.107 nan 8.290 nan 0.000 0.570 68 P HA -0.176 nan 4.420 nan 0.000 0.217 68 P C 0.989 178.107 177.300 -0.303 0.000 1.148 68 P CA 1.071 63.856 63.100 -0.524 0.000 0.828 68 P CB 0.089 30.879 31.700 -1.517 0.000 0.783 69 Y N -2.237 117.737 120.300 -0.543 0.000 2.242 69 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 69 Y C 1.790 177.333 175.900 -0.594 0.000 1.137 69 Y CA 1.090 58.809 58.100 -0.636 0.000 1.181 69 Y CB -0.827 36.970 38.460 -1.104 0.000 0.989 69 Y HN -0.033 nan 8.280 nan 0.000 0.527 70 F N -2.084 117.937 119.950 0.117 0.000 2.746 70 F HA 0.199 4.726 4.527 -0.000 0.000 0.313 70 F C 0.583 176.376 175.800 -0.011 0.000 1.095 70 F CA -1.101 56.927 58.000 0.047 0.000 1.224 70 F CB -0.652 38.379 39.000 0.051 0.000 1.060 70 F HN -0.201 nan 8.300 nan 0.000 0.584 71 N N 1.219 119.976 118.700 0.096 0.000 2.431 71 N HA 0.074 4.814 4.740 -0.000 0.000 0.265 71 N C -0.583 174.894 175.510 -0.055 0.000 1.184 71 N CA 0.067 53.144 53.050 0.044 0.000 0.943 71 N CB 0.546 39.058 38.487 0.041 0.000 1.080 71 N HN -0.069 nan 8.380 nan 0.000 0.477 72 T N 4.307 118.826 114.554 -0.058 0.000 2.749 72 T HA 0.166 4.516 4.350 -0.000 0.000 0.295 72 T C -0.497 174.152 174.700 -0.085 0.000 0.936 72 T CA -0.130 61.868 62.100 -0.170 0.000 1.060 72 T CB -0.046 68.781 68.868 -0.067 0.000 0.904 72 T HN 0.392 nan 8.240 nan 0.000 0.500 73 Y N 0.570 120.928 120.300 0.097 0.000 2.618 73 Y HA 0.777 5.327 4.550 -0.000 0.000 0.326 73 Y C 0.373 176.365 175.900 0.153 0.000 1.168 73 Y CA -2.218 55.942 58.100 0.101 0.000 1.269 73 Y CB 0.328 38.835 38.460 0.078 0.000 1.388 73 Y HN 0.506 nan 8.280 nan 0.000 0.528 74 S N 0.810 116.772 115.700 0.437 0.000 2.437 74 S HA 0.728 5.198 4.470 -0.000 0.000 0.305 74 S C -1.198 173.631 174.600 0.381 0.000 1.109 74 S CA -0.471 57.924 58.200 0.325 0.000 1.099 74 S CB 0.148 63.446 63.200 0.163 0.000 1.004 74 S HN 1.021 nan 8.310 nan 0.000 0.475 75 Y N -0.066 120.340 120.300 0.176 0.000 2.705 75 Y HA 0.775 5.325 4.550 -0.000 0.000 0.332 75 Y C -1.757 174.190 175.900 0.078 0.000 1.221 75 Y CA -1.014 57.146 58.100 0.099 0.000 1.059 75 Y CB 1.278 39.797 38.460 0.099 0.000 1.298 75 Y HN 0.666 nan 8.280 nan 0.000 0.459 76 D N 0.572 120.899 120.400 -0.121 0.000 2.859 76 D HA 0.317 4.957 4.640 -0.000 0.000 0.223 76 D C -1.905 174.374 176.300 -0.034 0.000 1.218 76 D CA -0.275 53.582 54.000 -0.239 0.000 0.850 76 D CB 2.751 43.491 40.800 -0.099 0.000 1.656 76 D HN 0.940 nan 8.370 nan 0.000 0.484 77 c N 3.879 122.438 118.600 -0.068 0.000 2.321 77 c HA 0.729 5.299 4.570 -0.000 0.000 0.323 77 c C -0.538 173.555 174.090 0.006 0.000 1.191 77 c CA -0.053 56.304 56.329 0.045 0.000 1.455 77 c CB -0.755 41.820 42.510 0.110 0.000 2.083 77 c HN 0.530 nan 8.230 nan 0.000 0.442 78 T N 1.849 116.410 114.554 0.012 0.000 2.890 78 T HA 0.491 4.841 4.350 -0.000 0.000 0.295 78 T C -0.313 174.393 174.700 0.009 0.000 0.993 78 T CA -0.315 61.787 62.100 0.003 0.000 0.979 78 T CB 1.055 69.920 68.868 -0.005 0.000 0.967 78 T HN 0.717 nan 8.240 nan 0.000 0.441 79 D N 2.062 122.467 120.400 0.008 0.000 2.870 79 D HA -0.173 4.467 4.640 -0.000 0.000 0.228 79 D C 1.222 177.530 176.300 0.012 0.000 1.147 79 D CA 1.873 55.878 54.000 0.009 0.000 0.757 79 D CB -1.567 39.236 40.800 0.005 0.000 1.091 79 D HN 1.762 nan 8.370 nan 0.000 0.429 80 G N -0.625 108.187 108.800 0.019 0.000 2.160 80 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.244 80 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.244 80 G C 1.109 176.021 174.900 0.020 0.000 1.022 80 G CA 0.901 46.014 45.100 0.021 0.000 0.741 80 G HN 0.393 nan 8.290 nan 0.000 0.508 81 K N -0.643 119.771 120.400 0.024 0.000 2.216 81 K HA 0.449 4.769 4.320 -0.000 0.000 0.207 81 K C 1.276 177.894 176.600 0.029 0.000 1.041 81 K CA 0.755 57.054 56.287 0.020 0.000 0.966 81 K CB -0.002 32.507 32.500 0.015 0.000 0.955 81 K HN 0.925 nan 8.250 nan 0.000 0.468 82 L N 1.762 123.021 121.223 0.059 0.000 1.997 82 L HA -0.124 4.216 4.340 -0.000 0.000 0.543 82 L C -1.219 175.692 176.870 0.069 0.000 1.001 82 L CA -0.119 54.782 54.840 0.102 0.000 1.210 82 L CB -1.049 41.051 42.059 0.069 0.000 1.886 82 L HN 0.218 nan 8.230 nan 0.000 0.996 83 T N 2.741 117.355 114.554 0.100 0.000 2.841 83 T HA 0.380 4.730 4.350 -0.000 0.000 0.285 83 T C -0.204 174.546 174.700 0.083 0.000 0.991 83 T CA -0.380 61.755 62.100 0.057 0.000 0.966 83 T CB 1.506 70.394 68.868 0.033 0.000 0.962 83 T HN 0.554 nan 8.240 nan 0.000 0.438 84 c N 4.150 122.766 118.600 0.027 0.000 2.349 84 c HA 0.259 4.829 4.570 -0.000 0.000 0.348 84 c C 1.424 175.531 174.090 0.029 0.000 1.223 84 c CA -0.910 55.426 56.329 0.012 0.000 1.746 84 c CB -1.104 41.355 42.510 -0.085 0.000 2.360 84 c HN 0.774 nan 8.230 nan 0.000 0.533 85 N N 1.655 120.394 118.700 0.064 0.000 2.295 85 N HA 0.047 4.787 4.740 -0.000 0.000 0.221 85 N C -0.244 175.300 175.510 0.056 0.000 1.129 85 N CA 0.160 53.241 53.050 0.051 0.000 0.836 85 N CB 0.164 38.681 38.487 0.049 0.000 1.040 85 N HN 0.698 nan 8.380 nan 0.000 0.494 86 D N 0.612 121.047 120.400 0.059 0.000 2.255 86 D HA 0.183 4.823 4.640 -0.000 0.000 0.249 86 D C 0.801 177.128 176.300 0.044 0.000 1.078 86 D CA 0.151 54.190 54.000 0.064 0.000 0.896 86 D CB 2.022 42.872 40.800 0.083 0.000 1.194 86 D HN 0.083 nan 8.370 nan 0.000 0.429 87 Q N 1.035 120.860 119.800 0.042 0.000 2.563 87 Q HA 0.058 4.398 4.340 -0.000 0.000 0.236 87 Q C 1.127 177.147 176.000 0.032 0.000 0.792 87 Q CA -0.274 55.548 55.803 0.033 0.000 0.960 87 Q CB 0.483 29.236 28.738 0.026 0.000 1.304 87 Q HN 0.286 nan 8.270 nan 0.000 0.566 88 N N 1.248 119.968 118.700 0.033 0.000 2.300 88 N HA -0.077 4.663 4.740 -0.000 0.000 0.179 88 N C 0.015 175.545 175.510 0.033 0.000 1.016 88 N CA 0.994 54.062 53.050 0.029 0.000 0.876 88 N CB 0.159 38.662 38.487 0.027 0.000 0.979 88 N HN 0.145 nan 8.380 nan 0.000 0.432 89 D N 1.267 121.693 120.400 0.044 0.000 2.428 89 D HA 0.108 4.748 4.640 -0.000 0.000 0.221 89 D C 0.644 176.979 176.300 0.058 0.000 1.123 89 D CA -0.170 53.860 54.000 0.050 0.000 0.869 89 D CB 0.742 41.579 40.800 0.062 0.000 1.032 89 D HN -0.032 nan 8.370 nan 0.000 0.506 90 K N 1.967 122.395 120.400 0.047 0.000 2.217 90 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 90 K C 1.870 178.522 176.600 0.086 0.000 1.051 90 K CA 0.335 56.658 56.287 0.059 0.000 0.952 90 K CB -0.200 32.321 32.500 0.034 0.000 0.736 90 K HN 0.426 nan 8.250 nan 0.000 0.453 91 c N 1.920 120.556 118.600 0.062 0.000 2.462 91 c HA -0.062 4.508 4.570 -0.000 0.000 0.278 91 c C 2.503 176.674 174.090 0.134 0.000 1.253 91 c CA 1.038 57.407 56.329 0.067 0.000 1.713 91 c CB -0.458 42.069 42.510 0.028 0.000 2.049 91 c HN 0.368 nan 8.230 nan 0.000 0.477 92 K N 0.078 120.553 120.400 0.126 0.000 2.097 92 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 92 K C 1.789 178.475 176.600 0.142 0.000 1.049 92 K CA 1.350 57.744 56.287 0.179 0.000 0.933 92 K CB -0.381 32.227 32.500 0.180 0.000 0.717 92 K HN 0.515 nan 8.250 nan 0.000 0.442 93 L N 0.091 121.377 121.223 0.104 0.000 2.093 93 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 93 L C 1.823 178.709 176.870 0.027 0.000 1.085 93 L CA 1.512 56.379 54.840 0.046 0.000 0.755 93 L CB -0.451 41.642 42.059 0.057 0.000 0.904 93 L HN 0.120 nan 8.230 nan 0.000 0.435 94 F N -0.315 119.610 119.950 -0.042 0.000 2.060 94 F HA -0.187 4.340 4.527 -0.000 0.000 0.295 94 F C 2.167 177.926 175.800 -0.069 0.000 1.120 94 F CA 1.678 59.647 58.000 -0.050 0.000 1.205 94 F CB -0.237 38.742 39.000 -0.035 0.000 0.986 94 F HN 0.059 nan 8.300 nan 0.000 0.470 95 I N 0.235 120.891 120.570 0.144 0.000 2.194 95 I HA -0.330 3.840 4.170 -0.000 0.000 0.246 95 I C 2.896 178.912 176.117 -0.169 0.000 1.093 95 I CA 1.293 62.616 61.300 0.038 0.000 1.355 95 I CB -1.464 36.613 38.000 0.127 0.000 1.046 95 I HN 0.450 nan 8.210 nan 0.000 0.413 96 c N 0.973 119.341 118.600 -0.387 0.000 2.413 96 c HA -0.201 4.369 4.570 -0.000 0.000 0.276 96 c C 2.832 176.620 174.090 -0.502 0.000 1.248 96 c CA 1.346 57.143 56.329 -0.886 0.000 1.742 96 c CB -1.327 40.696 42.510 -0.812 0.000 2.017 96 c HN 0.536 nan 8.230 nan 0.000 0.481 97 N N 0.078 118.558 118.700 -0.366 0.000 2.188 97 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 97 N C 1.746 177.067 175.510 -0.315 0.000 1.018 97 N CA 1.746 54.604 53.050 -0.319 0.000 0.858 97 N CB -0.713 37.580 38.487 -0.324 0.000 0.989 97 N HN 0.595 nan 8.380 nan 0.000 0.426 98 c N 1.198 119.588 118.600 -0.349 0.000 2.398 98 c HA -0.126 4.444 4.570 -0.000 0.000 0.276 98 c C 2.214 176.211 174.090 -0.156 0.000 1.222 98 c CA 0.598 56.776 56.329 -0.252 0.000 1.746 98 c CB -0.825 41.594 42.510 -0.151 0.000 2.039 98 c HN 0.433 nan 8.230 nan 0.000 0.470 99 D N -0.324 119.965 120.400 -0.185 0.000 2.149 99 D HA -0.076 4.563 4.640 -0.000 0.000 0.201 99 D C 2.295 178.499 176.300 -0.160 0.000 0.972 99 D CA 0.778 54.643 54.000 -0.226 0.000 0.835 99 D CB -0.508 40.227 40.800 -0.109 0.000 0.966 99 D HN 0.505 nan 8.370 nan 0.000 0.476 100 R N 0.384 120.757 120.500 -0.210 0.000 2.066 100 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 100 R C 1.877 178.076 176.300 -0.167 0.000 1.131 100 R CA 1.557 57.552 56.100 -0.175 0.000 0.955 100 R CB -0.271 29.926 30.300 -0.171 0.000 0.851 100 R HN 0.008 nan 8.270 nan 0.000 0.432 101 T N 0.660 115.108 114.554 -0.177 0.000 2.708 101 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 101 T C 1.808 176.393 174.700 -0.192 0.000 1.037 101 T CA 1.476 63.481 62.100 -0.158 0.000 1.146 101 T CB -0.318 68.459 68.868 -0.150 0.000 0.865 101 T HN 0.485 nan 8.240 nan 0.000 0.435 102 A N 1.337 124.003 122.820 -0.257 0.000 1.902 102 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 102 A C 2.634 179.755 177.584 -0.773 0.000 1.181 102 A CA 1.800 53.564 52.037 -0.454 0.000 0.623 102 A CB -1.079 17.537 19.000 -0.640 0.000 0.818 102 A HN 0.501 nan 8.150 nan 0.000 0.443 103 A N -0.403 122.083 122.820 -0.557 0.000 1.902 103 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 103 A C 2.240 179.650 177.584 -0.290 0.000 1.181 103 A CA 1.914 53.640 52.037 -0.519 0.000 0.623 103 A CB -0.539 18.307 19.000 -0.258 0.000 0.818 103 A HN 0.541 nan 8.150 nan 0.000 0.443 104 M N -1.574 117.914 119.600 -0.187 0.000 2.254 104 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 104 M C 2.373 178.641 176.300 -0.054 0.000 1.066 104 M CA 1.052 56.297 55.300 -0.092 0.000 1.123 104 M CB -0.498 32.057 32.600 -0.074 0.000 1.388 104 M HN 0.630 nan 8.290 nan 0.000 0.425 105 c N 0.223 118.780 118.600 -0.070 0.000 2.440 105 c HA -0.126 4.444 4.570 -0.000 0.000 0.278 105 c C 2.602 176.766 174.090 0.123 0.000 1.295 105 c CA 0.561 56.899 56.329 0.014 0.000 1.738 105 c CB -0.913 41.604 42.510 0.012 0.000 1.987 105 c HN 0.449 nan 8.230 nan 0.000 0.492 106 F N 1.860 121.691 119.950 -0.200 0.000 2.134 106 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 106 F C 2.614 178.330 175.800 -0.140 0.000 1.097 106 F CA 1.351 59.174 58.000 -0.296 0.000 1.264 106 F CB -1.500 37.148 39.000 -0.587 0.000 1.001 106 F HN 0.306 nan 8.300 nan 0.000 0.479 107 A N -0.653 122.230 122.820 0.105 0.000 1.929 107 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 107 A C 1.987 179.607 177.584 0.060 0.000 1.176 107 A CA 1.027 53.111 52.037 0.077 0.000 0.628 107 A CB -0.599 18.426 19.000 0.042 0.000 0.816 107 A HN 0.236 nan 8.150 nan 0.000 0.444 108 K N 0.317 120.743 120.400 0.043 0.000 2.911 108 K HA 0.417 4.737 4.320 -0.000 0.000 0.239 108 K C -0.371 176.251 176.600 0.038 0.000 1.090 108 K CA 0.434 56.740 56.287 0.032 0.000 1.225 108 K CB -0.596 31.914 32.500 0.015 0.000 1.087 108 K HN 0.412 nan 8.250 nan 0.000 0.464 109 A N 1.272 124.124 122.820 0.053 0.000 2.572 109 A HA 0.572 4.892 4.320 -0.000 0.000 0.295 109 A C -2.906 174.724 177.584 0.075 0.000 1.072 109 A CA -1.351 50.715 52.037 0.049 0.000 0.691 109 A CB 1.186 20.202 19.000 0.027 0.000 1.291 109 A HN 0.150 nan 8.150 nan 0.000 0.404 110 P HA 0.393 nan 4.420 nan 0.000 0.272 110 P C -1.403 175.993 177.300 0.160 0.000 1.230 110 P CA 0.187 63.353 63.100 0.111 0.000 0.788 110 P CB 0.230 31.982 31.700 0.086 0.000 0.949 111 Y N 1.669 122.015 120.300 0.077 0.000 2.376 111 Y HA 0.467 5.016 4.550 -0.000 0.000 0.340 111 Y C -0.562 175.417 175.900 0.132 0.000 0.965 111 Y CA -0.727 57.447 58.100 0.123 0.000 1.078 111 Y CB 1.425 39.931 38.460 0.076 0.000 1.193 111 Y HN 0.227 nan 8.280 nan 0.000 0.452 112 N N 5.321 123.921 118.700 -0.165 0.000 2.524 112 N HA 0.114 4.854 4.740 -0.000 0.000 0.261 112 N C 0.329 175.634 175.510 -0.342 0.000 0.998 112 N CA -0.165 52.738 53.050 -0.245 0.000 0.915 112 N CB 1.128 39.305 38.487 -0.517 0.000 1.187 112 N HN 0.850 nan 8.380 nan 0.000 0.507 113 E N 2.282 122.429 120.200 -0.088 0.000 2.273 113 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 113 E C 1.183 177.698 176.600 -0.142 0.000 1.002 113 E CA 0.799 57.194 56.400 -0.009 0.000 0.828 113 E CB 0.107 29.846 29.700 0.064 0.000 0.747 113 E HN 0.706 nan 8.360 nan 0.000 0.491 114 A N -0.375 122.277 122.820 -0.281 0.000 2.066 114 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 114 A C 1.603 179.128 177.584 -0.098 0.000 1.157 114 A CA 0.693 52.585 52.037 -0.242 0.000 0.670 114 A CB -0.487 18.307 19.000 -0.345 0.000 0.804 114 A HN 0.333 nan 8.150 nan 0.000 0.453 115 Y N -1.247 118.900 120.300 -0.256 0.000 2.457 115 Y HA 0.118 4.668 4.550 -0.000 0.000 0.263 115 Y C 0.950 176.541 175.900 -0.515 0.000 1.164 115 Y CA -0.649 57.207 58.100 -0.406 0.000 1.274 115 Y CB 0.065 38.024 38.460 -0.835 0.000 1.097 115 Y HN 0.298 nan 8.280 nan 0.000 0.523 116 N N 0.253 118.819 118.700 -0.222 0.000 2.508 116 N HA -0.013 4.727 4.740 -0.000 0.000 0.264 116 N C -0.525 175.137 175.510 0.253 0.000 1.216 116 N CA 0.227 53.303 53.050 0.044 0.000 0.943 116 N CB 0.086 38.675 38.487 0.170 0.000 1.113 116 N HN 0.131 nan 8.380 nan 0.000 0.447 117 H N 0.042 119.158 119.070 0.077 0.000 2.677 117 H HA -0.228 4.328 4.556 -0.000 0.000 0.321 117 H C -0.775 174.598 175.328 0.075 0.000 1.171 117 H CA 0.421 56.512 56.048 0.071 0.000 1.139 117 H CB -2.006 27.780 29.762 0.040 0.000 1.515 117 H HN 0.374 nan 8.280 nan 0.000 0.423 118 F N 1.131 121.099 119.950 0.029 0.000 2.471 118 F HA 0.131 4.658 4.527 -0.000 0.000 0.353 118 F C 1.022 176.814 175.800 -0.013 0.000 1.113 118 F CA -0.382 57.608 58.000 -0.016 0.000 1.262 118 F CB 0.462 39.414 39.000 -0.080 0.000 1.146 118 F HN 0.377 nan 8.300 nan 0.000 0.578 119 N N 5.065 123.220 118.700 -0.908 0.000 2.421 119 N HA 0.087 4.827 4.740 -0.000 0.000 0.260 119 N C 0.737 175.921 175.510 -0.544 0.000 1.173 119 N CA -0.288 52.402 53.050 -0.601 0.000 0.960 119 N CB 0.314 38.476 38.487 -0.542 0.000 1.273 119 N HN 0.666 nan 8.380 nan 0.000 0.497 120 R N 1.660 122.100 120.500 -0.100 0.000 2.285 120 R HA -0.104 4.236 4.340 -0.000 0.000 0.213 120 R C 1.383 177.698 176.300 0.026 0.000 1.068 120 R CA 0.868 57.020 56.100 0.086 0.000 1.004 120 R CB 0.090 30.435 30.300 0.075 0.000 0.873 120 R HN 0.719 nan 8.270 nan 0.000 0.467 121 Q N 0.185 119.954 119.800 -0.052 0.000 2.437 121 Q HA -0.046 4.294 4.340 -0.000 0.000 0.210 121 Q C 1.204 177.194 176.000 -0.016 0.000 0.972 121 Q CA 0.728 56.511 55.803 -0.034 0.000 0.903 121 Q CB 0.208 28.913 28.738 -0.054 0.000 0.967 121 Q HN 0.393 nan 8.270 nan 0.000 0.486 122 L N -0.777 120.436 121.223 -0.016 0.000 2.629 122 L HA 0.054 4.394 4.340 -0.000 0.000 0.230 122 L C 1.308 178.274 176.870 0.159 0.000 1.151 122 L CA -0.340 54.528 54.840 0.046 0.000 0.924 122 L CB 0.196 42.249 42.059 -0.009 0.000 1.137 122 L HN 0.281 nan 8.230 nan 0.000 0.457 123 c N -0.195 118.496 118.600 0.152 0.000 2.533 123 c HA 0.009 4.579 4.570 -0.000 0.000 0.272 123 c C 1.726 175.859 174.090 0.072 0.000 1.371 123 c CA -0.236 56.171 56.329 0.130 0.000 1.758 123 c CB -0.664 41.910 42.510 0.107 0.000 1.972 123 c HN 0.491 nan 8.230 nan 0.000 0.522 124 K N 0.000 120.430 120.400 0.051 0.000 2.780 124 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 124 K CA 0.000 56.309 56.287 0.037 0.000 0.838 124 K CB 0.000 32.514 32.500 0.023 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543