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 3fvi_1_D DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.142 177.584 -0.736 0.000 1.274 1 A CA 0.000 51.389 52.037 -1.079 0.000 0.836 1 A CB 0.000 17.897 19.000 -1.838 0.000 0.831 2 L N -0.237 120.709 121.223 -0.462 0.000 2.129 2 L HA -0.157 4.182 4.340 -0.002 0.000 0.212 2 L C 2.171 179.158 176.870 0.194 0.000 1.087 2 L CA 3.652 58.572 54.840 0.133 0.000 0.757 2 L CB -1.340 40.938 42.059 0.366 0.000 0.896 2 L HN 0.960 nan 8.230 nan 0.000 0.434 3 W N -0.252 121.169 121.300 0.202 0.000 2.453 3 W HA -0.052 4.608 4.660 -0.001 0.000 0.289 3 W C 2.270 178.876 176.519 0.144 0.000 1.215 3 W CA 0.467 57.900 57.345 0.147 0.000 1.297 3 W CB -1.100 28.418 29.460 0.097 0.000 1.113 3 W HN 0.081 nan 8.180 nan 0.000 0.551 4 Q N 0.238 120.046 119.800 0.013 0.000 2.046 4 Q HA -0.173 4.167 4.340 -0.002 0.000 0.200 4 Q C 2.217 178.297 176.000 0.134 0.000 0.975 4 Q CA 1.752 57.637 55.803 0.136 0.000 0.836 4 Q CB -0.846 27.829 28.738 -0.106 0.000 0.896 4 Q HN 0.309 nan 8.270 nan 0.000 0.428 5 F N 2.337 122.277 119.950 -0.017 0.000 2.184 5 F HA -0.259 4.266 4.527 -0.002 0.000 0.301 5 F C 2.247 178.070 175.800 0.038 0.000 1.076 5 F CA 1.460 59.471 58.000 0.018 0.000 1.295 5 F CB -0.214 38.842 39.000 0.093 0.000 1.026 5 F HN -0.067 nan 8.300 nan 0.000 0.494 6 R N 0.726 121.211 120.500 -0.026 0.000 2.081 6 R HA -0.144 4.195 4.340 -0.002 0.000 0.235 6 R C 2.294 178.589 176.300 -0.008 0.000 1.131 6 R CA 1.946 58.008 56.100 -0.063 0.000 0.960 6 R CB -0.887 29.475 30.300 0.103 0.000 0.856 6 R HN 0.500 nan 8.270 nan 0.000 0.436 7 S N -0.166 115.589 115.700 0.091 0.000 2.425 7 S HA -0.097 4.372 4.470 -0.002 0.000 0.225 7 S C 2.134 176.823 174.600 0.148 0.000 1.024 7 S CA 0.765 59.066 58.200 0.168 0.000 0.951 7 S CB -0.360 63.022 63.200 0.304 0.000 0.796 7 S HN 0.348 nan 8.310 nan 0.000 0.498 8 M N 1.113 120.683 119.600 -0.049 0.000 2.213 8 M HA 0.019 4.498 4.480 -0.002 0.000 0.263 8 M C 1.747 178.003 176.300 -0.073 0.000 1.062 8 M CA 1.521 56.692 55.300 -0.216 0.000 1.105 8 M CB -0.317 32.017 32.600 -0.445 0.000 1.385 8 M HN 0.348 nan 8.290 nan 0.000 0.417 9 I N -0.353 120.143 120.570 -0.124 0.000 2.277 9 I HA -0.237 3.932 4.170 -0.002 0.000 0.243 9 I C 2.326 178.485 176.117 0.070 0.000 1.094 9 I CA 0.888 62.151 61.300 -0.062 0.000 1.393 9 I CB -0.438 37.497 38.000 -0.107 0.000 1.078 9 I HN 0.190 nan 8.210 nan 0.000 0.417 10 K N 0.963 121.409 120.400 0.077 0.000 2.103 10 K HA -0.238 4.081 4.320 -0.002 0.000 0.207 10 K C 2.252 178.915 176.600 0.105 0.000 1.048 10 K CA 1.698 58.046 56.287 0.103 0.000 0.930 10 K CB -0.813 31.747 32.500 0.101 0.000 0.716 10 K HN 0.454 nan 8.250 nan 0.000 0.444 11 c N -0.251 118.421 118.600 0.120 0.000 2.425 11 c HA 0.085 4.654 4.570 -0.002 0.000 0.277 11 c C 2.554 176.704 174.090 0.099 0.000 1.280 11 c CA 1.240 57.647 56.329 0.130 0.000 1.744 11 c CB -1.193 41.441 42.510 0.206 0.000 1.989 11 c HN 0.545 nan 8.230 nan 0.000 0.491 12 A N -0.007 122.864 122.820 0.085 0.000 1.935 12 A HA 0.312 4.631 4.320 -0.002 0.000 0.214 12 A C 1.241 178.874 177.584 0.080 0.000 1.178 12 A CA 1.035 53.114 52.037 0.071 0.000 0.640 12 A CB -0.352 18.677 19.000 0.050 0.000 0.825 12 A HN 0.638 nan 8.150 nan 0.000 0.447 13 I N -0.091 120.540 120.570 0.103 0.000 2.779 13 I HA 0.193 4.362 4.170 -0.002 0.000 0.294 13 I C -2.103 174.062 176.117 0.081 0.000 1.241 13 I CA -1.599 59.763 61.300 0.103 0.000 1.069 13 I CB 1.241 39.340 38.000 0.164 0.000 1.772 13 I HN 0.023 nan 8.210 nan 0.000 0.582 14 P HA -0.219 nan 4.420 nan 0.000 0.219 14 P C 1.289 178.620 177.300 0.052 0.000 1.147 14 P CA 1.245 64.381 63.100 0.060 0.000 0.821 14 P CB 0.182 31.911 31.700 0.048 0.000 0.771 15 G N -1.741 107.077 108.800 0.030 0.000 3.936 15 G HA2 0.243 4.202 3.960 -0.002 0.000 0.296 15 G HA3 0.243 4.202 3.960 -0.002 0.000 0.296 15 G C -0.118 174.751 174.900 -0.052 0.000 1.121 15 G CA 0.002 45.100 45.100 -0.003 0.000 0.899 15 G HN 0.309 nan 8.290 nan 0.000 0.542 16 S N -1.223 114.485 115.700 0.012 0.000 2.593 16 S HA 0.498 4.967 4.470 -0.002 0.000 0.297 16 S C -0.555 174.121 174.600 0.127 0.000 1.112 16 S CA -0.795 57.386 58.200 -0.032 0.000 1.043 16 S CB 1.417 64.632 63.200 0.025 0.000 1.054 16 S HN 0.341 nan 8.310 nan 0.000 0.516 17 H N 1.760 120.737 119.070 -0.156 0.000 2.439 17 H HA 0.248 4.803 4.556 -0.001 0.000 0.239 17 H C -1.993 173.241 175.328 -0.157 0.000 1.432 17 H CA -2.246 53.731 56.048 -0.117 0.000 1.373 17 H CB 0.572 30.266 29.762 -0.113 0.000 1.463 17 H HN 0.501 nan 8.280 nan 0.000 0.530 18 P HA -0.334 nan 4.420 nan 0.000 0.211 18 P C 1.711 179.037 177.300 0.044 0.000 1.038 18 P CA 1.028 64.155 63.100 0.044 0.000 0.988 18 P CB 0.332 32.080 31.700 0.081 0.000 0.758 19 L N -1.612 119.656 121.223 0.075 0.000 1.990 19 L HA -0.188 4.151 4.340 -0.002 0.000 0.213 19 L C 2.572 179.485 176.870 0.071 0.000 1.072 19 L CA 2.073 56.973 54.840 0.099 0.000 0.755 19 L CB -1.130 40.985 42.059 0.094 0.000 0.889 19 L HN -0.041 nan 8.230 nan 0.000 0.432 20 M N -1.554 118.069 119.600 0.039 0.000 2.175 20 M HA -0.191 4.288 4.480 -0.002 0.000 0.264 20 M C 1.651 177.954 176.300 0.005 0.000 1.063 20 M CA 1.839 57.161 55.300 0.037 0.000 1.119 20 M CB -0.241 32.388 32.600 0.049 0.000 1.377 20 M HN 0.283 nan 8.290 nan 0.000 0.415 21 D N -0.007 120.320 120.400 -0.121 0.000 2.084 21 D HA -0.084 4.555 4.640 -0.002 0.000 0.199 21 D C 1.606 177.794 176.300 -0.186 0.000 0.981 21 D CA 1.591 55.410 54.000 -0.303 0.000 0.841 21 D CB -0.258 40.036 40.800 -0.843 0.000 0.997 21 D HN 0.395 nan 8.370 nan 0.000 0.454 22 F N 0.570 120.570 119.950 0.084 0.000 2.698 22 F HA 0.136 4.662 4.527 -0.002 0.000 0.295 22 F C 1.167 177.007 175.800 0.066 0.000 1.124 22 F CA -0.394 57.581 58.000 -0.042 0.000 1.426 22 F CB -0.721 38.145 39.000 -0.223 0.000 1.120 22 F HN -0.180 nan 8.300 nan 0.000 0.583 23 N N 1.238 120.091 118.700 0.254 0.000 2.497 23 N HA -0.029 4.710 4.740 -0.002 0.000 0.268 23 N C -0.120 175.504 175.510 0.191 0.000 1.171 23 N CA 0.242 53.425 53.050 0.222 0.000 0.948 23 N CB -0.004 38.592 38.487 0.182 0.000 1.069 23 N HN 0.269 nan 8.380 nan 0.000 0.460 24 N N 1.089 119.894 118.700 0.176 0.000 2.776 24 N HA -0.284 4.455 4.740 -0.002 0.000 0.249 24 N C -1.668 173.925 175.510 0.139 0.000 1.111 24 N CA 0.268 53.397 53.050 0.132 0.000 0.711 24 N CB -1.063 37.482 38.487 0.096 0.000 1.065 24 N HN 0.495 nan 8.380 nan 0.000 0.556 25 Y N 1.145 121.471 120.300 0.043 0.000 2.331 25 Y HA 0.527 5.076 4.550 -0.002 0.000 0.338 25 Y C 0.956 176.844 175.900 -0.021 0.000 0.992 25 Y CA 0.891 58.987 58.100 -0.007 0.000 1.121 25 Y CB 0.865 39.285 38.460 -0.068 0.000 1.184 25 Y HN 0.285 nan 8.280 nan 0.000 0.469 26 G N 3.179 111.832 108.800 -0.245 0.000 2.641 26 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.254 26 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.254 26 G C 0.685 175.582 174.900 -0.006 0.000 1.315 26 G CA -0.206 44.827 45.100 -0.112 0.000 0.907 26 G HN 0.900 nan 8.290 nan 0.000 0.572 27 c N -1.233 117.378 118.600 0.018 0.000 2.495 27 c HA 0.303 4.872 4.570 -0.002 0.000 0.275 27 c C 2.146 176.069 174.090 -0.278 0.000 1.392 27 c CA 1.524 57.794 56.329 -0.099 0.000 1.766 27 c CB -1.239 41.206 42.510 -0.108 0.000 1.933 27 c HN 0.505 nan 8.230 nan 0.000 0.519 28 Y N -1.075 119.263 120.300 0.063 0.000 2.535 28 Y HA 0.213 4.762 4.550 -0.002 0.000 0.264 28 Y C 1.612 177.579 175.900 0.111 0.000 1.087 28 Y CA -0.206 57.942 58.100 0.079 0.000 1.285 28 Y CB -0.259 38.240 38.460 0.065 0.000 1.200 28 Y HN 0.085 nan 8.280 nan 0.000 0.514 29 c N 2.468 121.216 118.600 0.247 0.000 2.619 29 c HA 0.576 5.145 4.570 -0.002 0.000 0.389 29 c C 1.100 175.312 174.090 0.203 0.000 1.314 29 c CA 0.374 56.839 56.329 0.226 0.000 1.678 29 c CB -1.445 41.182 42.510 0.194 0.000 2.398 29 c HN 0.763 nan 8.230 nan 0.000 0.582 30 G N 2.944 111.874 108.800 0.217 0.000 2.384 30 G HA2 0.158 4.117 3.960 -0.002 0.000 0.668 30 G HA3 0.158 4.117 3.960 -0.002 0.000 0.668 30 G C -0.889 174.112 174.900 0.169 0.000 1.280 30 G CA -0.862 44.353 45.100 0.192 0.000 0.992 30 G HN 0.799 nan 8.290 nan 0.000 0.512 31 L N 1.386 122.688 121.223 0.131 0.000 2.529 31 L HA 0.469 4.808 4.340 -0.002 0.000 0.287 31 L C 1.603 178.519 176.870 0.077 0.000 1.241 31 L CA 2.878 57.782 54.840 0.106 0.000 0.857 31 L CB 0.057 42.152 42.059 0.059 0.000 1.113 31 L HN 2.907 nan 8.230 nan 0.000 0.504 32 G N 2.426 111.272 108.800 0.076 0.000 2.752 32 G HA2 0.360 4.320 3.960 -0.002 0.000 0.234 32 G HA3 0.360 4.320 3.960 -0.002 0.000 0.234 32 G C -0.041 174.844 174.900 -0.025 0.000 1.367 32 G CA -0.248 44.866 45.100 0.023 0.000 0.879 32 G HN 2.180 nan 8.290 nan 0.000 0.563 33 G N -1.966 106.734 108.800 -0.166 0.000 2.050 33 G HA2 0.728 4.687 3.960 -0.002 0.000 0.274 33 G HA3 0.728 4.687 3.960 -0.002 0.000 0.274 33 G C -0.525 173.992 174.900 -0.639 0.000 1.733 33 G CA 0.984 45.755 45.100 -0.548 0.000 0.905 33 G HN 2.718 nan 8.290 nan 0.000 0.728 34 S N 0.620 115.765 115.700 -0.926 0.000 2.611 34 S HA 1.006 5.475 4.470 -0.002 0.000 0.268 34 S C 0.598 175.114 174.600 -0.141 0.000 1.156 34 S CA 0.282 58.288 58.200 -0.325 0.000 0.817 34 S CB 1.375 64.492 63.200 -0.140 0.000 1.122 34 S HN 2.847 nan 8.310 nan 0.000 0.466 35 G N 0.628 109.475 108.800 0.078 0.000 2.752 35 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.234 35 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.234 35 G C -0.251 174.794 174.900 0.242 0.000 1.367 35 G CA -0.273 44.900 45.100 0.122 0.000 0.879 35 G HN 1.541 nan 8.290 nan 0.000 0.563 36 T N 3.589 118.241 114.554 0.164 0.000 2.814 36 T HA 0.497 4.846 4.350 -0.002 0.000 0.297 36 T C -1.755 173.049 174.700 0.174 0.000 0.956 36 T CA -0.096 62.089 62.100 0.142 0.000 1.123 36 T CB 1.155 70.069 68.868 0.076 0.000 0.902 36 T HN 0.540 nan 8.240 nan 0.000 0.528 37 P HA -0.011 nan 4.420 nan 0.000 0.266 37 P C 1.053 178.375 177.300 0.036 0.000 1.193 37 P CA -0.200 62.980 63.100 0.133 0.000 0.770 37 P CB 0.415 32.096 31.700 -0.033 0.000 0.836 38 V N -1.504 118.391 119.914 -0.032 0.000 3.406 38 V HA 0.142 4.261 4.120 -0.002 0.000 0.263 38 V C 0.109 176.092 176.094 -0.184 0.000 1.172 38 V CA 1.170 63.364 62.300 -0.176 0.000 1.140 38 V CB -1.150 30.396 31.823 -0.463 0.000 0.784 38 V HN 0.688 nan 8.190 nan 0.000 0.467 39 D N -3.035 117.306 120.400 -0.099 0.000 2.804 39 D HA 0.142 4.781 4.640 -0.002 0.000 0.309 39 D C 0.450 176.732 176.300 -0.030 0.000 1.311 39 D CA -0.297 53.676 54.000 -0.045 0.000 0.765 39 D CB 0.421 41.210 40.800 -0.018 0.000 1.293 39 D HN -0.082 nan 8.370 nan 0.000 0.434 40 E N -0.817 119.372 120.200 -0.018 0.000 2.086 40 E HA -0.220 4.129 4.350 -0.002 0.000 0.200 40 E C 1.747 178.321 176.600 -0.044 0.000 1.012 40 E CA 1.468 57.853 56.400 -0.024 0.000 0.812 40 E CB -0.107 29.586 29.700 -0.011 0.000 0.743 40 E HN 0.397 nan 8.360 nan 0.000 0.453 41 L N 1.497 122.668 121.223 -0.087 0.000 1.994 41 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 41 L C 2.007 178.798 176.870 -0.133 0.000 1.071 41 L CA 2.080 56.804 54.840 -0.194 0.000 0.745 41 L CB -0.477 41.309 42.059 -0.454 0.000 0.892 41 L HN 0.024 nan 8.230 nan 0.000 0.431 42 D N -0.651 119.721 120.400 -0.046 0.000 2.158 42 D HA -0.225 4.414 4.640 -0.002 0.000 0.197 42 D C 2.301 178.621 176.300 0.032 0.000 0.995 42 D CA 1.262 55.303 54.000 0.068 0.000 0.846 42 D CB 0.005 40.862 40.800 0.095 0.000 0.941 42 D HN 0.311 nan 8.370 nan 0.000 0.456 43 R N -0.685 119.794 120.500 -0.036 0.000 2.115 43 R HA -0.027 4.312 4.340 -0.002 0.000 0.226 43 R C 2.572 178.837 176.300 -0.058 0.000 1.100 43 R CA 0.837 56.878 56.100 -0.099 0.000 0.980 43 R CB -0.478 29.771 30.300 -0.085 0.000 0.875 43 R HN 0.291 nan 8.270 nan 0.000 0.445 44 c N -0.200 118.405 118.600 0.009 0.000 2.413 44 c HA -0.181 4.388 4.570 -0.002 0.000 0.277 44 c C 2.860 177.021 174.090 0.117 0.000 1.265 44 c CA 0.469 56.843 56.329 0.075 0.000 1.752 44 c CB -0.795 41.849 42.510 0.224 0.000 1.998 44 c HN 0.623 nan 8.230 nan 0.000 0.489 45 c N -0.311 118.391 118.600 0.170 0.000 2.486 45 c HA -0.074 4.495 4.570 -0.002 0.000 0.279 45 c C 2.600 176.768 174.090 0.131 0.000 1.302 45 c CA 0.965 57.415 56.329 0.202 0.000 1.720 45 c CB -1.363 41.299 42.510 0.254 0.000 2.030 45 c HN 0.695 nan 8.230 nan 0.000 0.490 46 E N 1.006 121.185 120.200 -0.034 0.000 2.049 46 E HA -0.250 4.099 4.350 -0.002 0.000 0.198 46 E C 1.904 178.425 176.600 -0.132 0.000 1.007 46 E CA 2.119 58.335 56.400 -0.307 0.000 0.809 46 E CB -0.190 29.017 29.700 -0.822 0.000 0.749 46 E HN 0.554 nan 8.360 nan 0.000 0.450 47 T N 0.493 114.982 114.554 -0.108 0.000 2.665 47 T HA -0.242 4.107 4.350 -0.002 0.000 0.268 47 T C 1.671 176.341 174.700 -0.050 0.000 1.035 47 T CA 1.537 63.592 62.100 -0.075 0.000 1.151 47 T CB -0.626 68.201 68.868 -0.068 0.000 0.862 47 T HN 0.384 nan 8.240 nan 0.000 0.438 48 H N 1.199 120.178 119.070 -0.152 0.000 2.319 48 H HA -0.135 4.420 4.556 -0.002 0.000 0.299 48 H C 1.830 177.015 175.328 -0.238 0.000 1.092 48 H CA 1.963 57.861 56.048 -0.249 0.000 1.302 48 H CB -0.218 29.344 29.762 -0.334 0.000 1.373 48 H HN 0.262 nan 8.280 nan 0.000 0.497 49 D N 0.353 120.710 120.400 -0.072 0.000 2.103 49 D HA -0.151 4.488 4.640 -0.002 0.000 0.190 49 D C 1.964 178.244 176.300 -0.032 0.000 0.997 49 D CA 1.382 55.356 54.000 -0.044 0.000 0.833 49 D CB -0.616 40.265 40.800 0.136 0.000 0.961 49 D HN 0.416 nan 8.370 nan 0.000 0.447 50 N N -0.445 118.247 118.700 -0.014 0.000 2.258 50 N HA -0.141 4.598 4.740 -0.002 0.000 0.187 50 N C 1.717 177.237 175.510 0.016 0.000 1.012 50 N CA 0.576 53.628 53.050 0.003 0.000 0.870 50 N CB -0.484 37.997 38.487 -0.010 0.000 0.977 50 N HN 0.225 nan 8.380 nan 0.000 0.434 51 c N -0.425 118.162 118.600 -0.021 0.000 2.462 51 c HA -0.076 4.493 4.570 -0.002 0.000 0.278 51 c C 2.203 176.387 174.090 0.156 0.000 1.253 51 c CA 0.344 56.710 56.329 0.062 0.000 1.713 51 c CB -1.236 41.223 42.510 -0.085 0.000 2.049 51 c HN 0.415 nan 8.230 nan 0.000 0.477 52 Y N 1.113 121.258 120.300 -0.258 0.000 2.207 52 Y HA -0.132 4.417 4.550 -0.001 0.000 0.287 52 Y C 2.716 178.513 175.900 -0.172 0.000 1.156 52 Y CA 1.761 59.697 58.100 -0.272 0.000 1.182 52 Y CB -0.841 37.385 38.460 -0.389 0.000 0.979 52 Y HN 0.383 nan 8.280 nan 0.000 0.521 53 R N 0.174 120.701 120.500 0.045 0.000 2.092 53 R HA -0.143 4.196 4.340 -0.002 0.000 0.231 53 R C 1.597 177.857 176.300 -0.067 0.000 1.119 53 R CA 1.665 57.763 56.100 -0.003 0.000 0.970 53 R CB -0.168 30.145 30.300 0.022 0.000 0.864 53 R HN 0.204 nan 8.270 nan 0.000 0.440 54 D N 0.464 120.832 120.400 -0.053 0.000 2.097 54 D HA -0.111 4.528 4.640 -0.002 0.000 0.195 54 D C 1.756 177.800 176.300 -0.427 0.000 0.989 54 D CA 1.526 55.445 54.000 -0.135 0.000 0.827 54 D CB -0.286 40.546 40.800 0.053 0.000 0.966 54 D HN 0.345 nan 8.370 nan 0.000 0.456 55 A N 1.280 123.794 122.820 -0.510 0.000 1.873 55 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 55 A C 2.016 179.335 177.584 -0.441 0.000 1.193 55 A CA 1.890 53.494 52.037 -0.723 0.000 0.629 55 A CB -0.552 18.216 19.000 -0.386 0.000 0.826 55 A HN 0.201 nan 8.150 nan 0.000 0.447 56 K N -0.335 119.896 120.400 -0.281 0.000 2.211 56 K HA -0.177 4.142 4.320 -0.002 0.000 0.204 56 K C 1.678 178.169 176.600 -0.183 0.000 1.047 56 K CA 1.658 57.828 56.287 -0.195 0.000 0.935 56 K CB -0.360 32.068 32.500 -0.120 0.000 0.728 56 K HN 0.665 nan 8.250 nan 0.000 0.452 57 N N 0.581 119.160 118.700 -0.203 0.000 2.250 57 N HA -0.005 4.734 4.740 -0.002 0.000 0.181 57 N C -0.090 175.305 175.510 -0.192 0.000 1.017 57 N CA -0.120 52.830 53.050 -0.168 0.000 0.866 57 N CB -0.043 38.358 38.487 -0.143 0.000 0.985 57 N HN 0.007 nan 8.380 nan 0.000 0.429 58 L N 2.981 124.041 121.223 -0.272 0.000 2.706 58 L HA -0.110 4.229 4.340 -0.002 0.000 0.282 58 L C 1.090 177.847 176.870 -0.189 0.000 1.219 58 L CA -0.254 54.433 54.840 -0.255 0.000 0.935 58 L CB 0.172 42.018 42.059 -0.354 0.000 1.204 58 L HN 0.369 nan 8.230 nan 0.000 0.491 59 D N 0.676 120.987 120.400 -0.149 0.000 2.384 59 D HA -0.126 4.513 4.640 -0.002 0.000 0.222 59 D C 1.498 177.712 176.300 -0.143 0.000 0.976 59 D CA 0.858 54.774 54.000 -0.141 0.000 0.915 59 D CB 0.038 40.771 40.800 -0.112 0.000 0.896 59 D HN 0.548 nan 8.370 nan 0.000 0.523 60 S N 0.020 115.641 115.700 -0.131 0.000 2.368 60 S HA -0.107 4.362 4.470 -0.002 0.000 0.225 60 S C 1.197 175.731 174.600 -0.111 0.000 1.030 60 S CA 0.652 58.790 58.200 -0.102 0.000 0.999 60 S CB -0.252 62.896 63.200 -0.088 0.000 0.844 60 S HN 0.448 nan 8.310 nan 0.000 0.459 61 c N 3.616 122.131 118.600 -0.142 0.000 2.168 61 c HA 0.344 4.913 4.570 -0.002 0.000 0.333 61 c C 1.517 175.497 174.090 -0.183 0.000 1.106 61 c CA -1.250 55.002 56.329 -0.129 0.000 1.574 61 c CB -0.570 41.858 42.510 -0.137 0.000 2.055 61 c HN 0.571 nan 8.230 nan 0.000 0.473 62 K N 0.936 121.171 120.400 -0.275 0.000 2.379 62 K HA 0.192 4.511 4.320 -0.002 0.000 0.194 62 K C -0.236 175.955 176.600 -0.681 0.000 1.031 62 K CA 0.493 56.471 56.287 -0.516 0.000 1.037 62 K CB 0.295 32.369 32.500 -0.711 0.000 0.824 62 K HN 0.523 nan 8.250 nan 0.000 0.516 63 F N 0.746 120.682 119.950 -0.023 0.000 2.538 63 F HA 0.301 4.828 4.527 0.000 0.000 0.325 63 F C 1.240 177.033 175.800 -0.012 0.000 1.066 63 F CA -1.333 56.660 58.000 -0.013 0.000 0.946 63 F CB 1.510 40.508 39.000 -0.004 0.000 1.199 63 F HN -0.324 nan 8.300 nan 0.000 0.473 64 L N 1.209 122.562 121.223 0.216 0.000 2.129 64 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 64 L C 1.927 178.861 176.870 0.107 0.000 1.087 64 L CA 0.846 55.757 54.840 0.118 0.000 0.757 64 L CB -0.643 41.478 42.059 0.102 0.000 0.896 64 L HN 0.540 nan 8.230 nan 0.000 0.434 65 V N -0.702 119.290 119.914 0.131 0.000 2.913 65 V HA -0.221 3.898 4.120 -0.002 0.000 0.260 65 V C 1.130 177.278 176.094 0.091 0.000 1.098 65 V CA 1.402 63.764 62.300 0.104 0.000 1.121 65 V CB -0.532 31.345 31.823 0.090 0.000 0.714 65 V HN 0.431 nan 8.190 nan 0.000 0.487 66 D N 0.529 120.984 120.400 0.092 0.000 2.413 66 D HA 0.028 4.667 4.640 -0.002 0.000 0.237 66 D C 0.703 176.984 176.300 -0.031 0.000 1.171 66 D CA 0.009 54.031 54.000 0.036 0.000 0.839 66 D CB -0.346 40.478 40.800 0.039 0.000 0.950 66 D HN 0.423 nan 8.370 nan 0.000 0.499 67 N N 1.643 120.334 118.700 -0.015 0.000 2.479 67 N HA -0.012 4.727 4.740 -0.002 0.000 0.257 67 N C -1.800 173.605 175.510 -0.175 0.000 1.232 67 N CA -1.172 51.846 53.050 -0.052 0.000 0.920 67 N CB 1.859 40.382 38.487 0.060 0.000 1.105 67 N HN -0.186 nan 8.380 nan 0.000 0.444 68 P HA -0.050 nan 4.420 nan 0.000 0.228 68 P C 0.189 177.109 177.300 -0.634 0.000 1.151 68 P CA 1.105 63.753 63.100 -0.752 0.000 0.770 68 P CB 0.002 30.743 31.700 -1.598 0.000 0.786 69 Y N -0.964 119.198 120.300 -0.230 0.000 2.517 69 Y HA 0.000 4.549 4.550 -0.002 0.000 0.281 69 Y C 2.013 177.783 175.900 -0.217 0.000 1.125 69 Y CA 1.339 59.372 58.100 -0.111 0.000 1.283 69 Y CB -0.741 37.739 38.460 0.034 0.000 1.042 69 Y HN 0.081 nan 8.280 nan 0.000 0.547 70 T N -4.399 110.123 114.554 -0.053 0.000 2.958 70 T HA 0.118 4.467 4.350 -0.002 0.000 0.256 70 T C 0.395 175.033 174.700 -0.104 0.000 0.983 70 T CA -0.239 61.827 62.100 -0.057 0.000 0.924 70 T CB -0.080 68.879 68.868 0.152 0.000 1.136 70 T HN -0.093 nan 8.240 nan 0.000 0.506 71 E N 2.826 122.952 120.200 -0.124 0.000 2.498 71 E HA 0.238 4.587 4.350 -0.002 0.000 0.252 71 E C -0.773 175.732 176.600 -0.159 0.000 1.025 71 E CA 0.126 56.480 56.400 -0.076 0.000 0.938 71 E CB 0.165 29.827 29.700 -0.062 0.000 0.947 71 E HN 0.272 nan 8.360 nan 0.000 0.478 72 S N 4.581 120.240 115.700 -0.069 0.000 2.475 72 S HA 0.392 4.861 4.470 -0.002 0.000 0.281 72 S C -0.898 173.675 174.600 -0.045 0.000 1.198 72 S CA -0.608 57.514 58.200 -0.130 0.000 1.063 72 S CB 0.061 63.313 63.200 0.087 0.000 0.972 72 S HN 0.475 nan 8.310 nan 0.000 0.486 73 Y N 0.117 120.453 120.300 0.060 0.000 2.659 73 Y HA 0.820 5.369 4.550 -0.001 0.000 0.333 73 Y C -0.077 175.902 175.900 0.131 0.000 1.064 73 Y CA -1.838 56.306 58.100 0.073 0.000 1.141 73 Y CB 0.539 39.023 38.460 0.040 0.000 1.316 73 Y HN 0.411 nan 8.280 nan 0.000 0.509 74 S N 1.214 117.183 115.700 0.449 0.000 2.449 74 S HA 0.641 5.110 4.470 -0.002 0.000 0.310 74 S C -1.516 173.321 174.600 0.395 0.000 1.096 74 S CA -0.457 57.945 58.200 0.336 0.000 1.095 74 S CB -0.275 63.031 63.200 0.176 0.000 1.007 74 S HN 0.811 nan 8.310 nan 0.000 0.474 75 Y N 1.841 122.282 120.300 0.236 0.000 2.553 75 Y HA 0.804 5.353 4.550 -0.002 0.000 0.347 75 Y C -0.915 175.056 175.900 0.117 0.000 1.019 75 Y CA -0.845 57.354 58.100 0.164 0.000 1.032 75 Y CB 1.117 39.708 38.460 0.218 0.000 1.284 75 Y HN 0.433 nan 8.280 nan 0.000 0.466 76 S N 2.103 117.785 115.700 -0.030 0.000 2.532 76 S HA 0.482 4.951 4.470 -0.002 0.000 0.301 76 S C -1.442 173.160 174.600 0.003 0.000 1.083 76 S CA -0.750 57.365 58.200 -0.142 0.000 1.025 76 S CB 1.500 64.681 63.200 -0.031 0.000 1.056 76 S HN 0.911 nan 8.310 nan 0.000 0.494 77 c N 3.975 122.547 118.600 -0.046 0.000 2.492 77 c HA 0.516 5.085 4.570 -0.002 0.000 0.284 77 c C 0.884 174.999 174.090 0.042 0.000 1.082 77 c CA -0.787 55.590 56.329 0.080 0.000 1.555 77 c CB -1.616 40.968 42.510 0.125 0.000 1.798 77 c HN 0.878 nan 8.230 nan 0.000 0.413 78 S N 4.068 119.794 115.700 0.043 0.000 4.069 78 S HA 0.178 4.647 4.470 -0.002 0.000 0.192 78 S C 0.255 174.875 174.600 0.033 0.000 1.441 78 S CA -0.034 58.183 58.200 0.028 0.000 0.994 78 S CB -0.650 62.564 63.200 0.023 0.000 1.456 78 S HN 1.115 nan 8.310 nan 0.000 0.458 79 N N 1.190 119.913 118.700 0.038 0.000 2.469 79 N HA -0.194 4.545 4.740 -0.002 0.000 0.283 79 N C 0.444 175.980 175.510 0.044 0.000 1.326 79 N CA 1.160 54.232 53.050 0.038 0.000 0.646 79 N CB -1.691 36.813 38.487 0.027 0.000 0.894 79 N HN 0.751 nan 8.380 nan 0.000 0.533 80 T N -0.537 114.050 114.554 0.056 0.000 13.275 80 T HA -0.360 3.989 4.350 -0.002 0.000 0.419 80 T C 0.307 175.044 174.700 0.061 0.000 1.444 80 T CA 2.120 64.254 62.100 0.057 0.000 2.363 80 T CB -1.054 67.839 68.868 0.042 0.000 2.804 80 T HN 0.858 nan 8.240 nan 0.000 0.610 81 E N 2.928 123.157 120.200 0.049 0.000 2.502 81 E HA 0.312 4.662 4.350 -0.002 0.000 0.261 81 E C -0.206 176.437 176.600 0.071 0.000 0.974 81 E CA 0.521 56.949 56.400 0.046 0.000 0.936 81 E CB 0.094 29.814 29.700 0.033 0.000 0.926 81 E HN 0.564 nan 8.360 nan 0.000 0.459 82 I N 3.098 123.710 120.570 0.070 0.000 2.648 82 I HA 0.419 4.588 4.170 -0.002 0.000 0.304 82 I C -0.258 175.913 176.117 0.090 0.000 1.009 82 I CA -0.789 60.581 61.300 0.116 0.000 1.114 82 I CB 2.249 40.301 38.000 0.087 0.000 1.293 82 I HN 0.399 nan 8.210 nan 0.000 0.449 83 T N 2.594 117.229 114.554 0.136 0.000 3.032 83 T HA 0.211 4.560 4.350 -0.002 0.000 0.312 83 T C -0.968 173.794 174.700 0.103 0.000 1.078 83 T CA -0.359 61.790 62.100 0.083 0.000 1.028 83 T CB 1.201 70.105 68.868 0.060 0.000 1.091 83 T HN 0.498 nan 8.240 nan 0.000 0.457 84 c N 4.449 123.069 118.600 0.034 0.000 2.158 84 c HA 0.263 4.832 4.570 -0.002 0.000 0.350 84 c C 0.894 175.002 174.090 0.030 0.000 1.064 84 c CA -1.283 55.055 56.329 0.015 0.000 1.507 84 c CB -1.762 40.697 42.510 -0.084 0.000 1.934 84 c HN 0.730 nan 8.230 nan 0.000 0.479 85 N N 2.143 120.886 118.700 0.071 0.000 2.132 85 N HA -0.092 4.647 4.740 -0.002 0.000 0.280 85 N C 1.371 176.907 175.510 0.042 0.000 1.318 85 N CA 0.520 53.604 53.050 0.057 0.000 0.822 85 N CB 0.628 39.160 38.487 0.074 0.000 1.058 85 N HN 0.835 nan 8.380 nan 0.000 0.489 86 S N 2.390 118.106 115.700 0.027 0.000 2.512 86 S HA -0.206 4.263 4.470 -0.002 0.000 0.253 86 S C 1.296 175.914 174.600 0.029 0.000 0.984 86 S CA 0.934 59.147 58.200 0.021 0.000 0.962 86 S CB -0.035 63.173 63.200 0.015 0.000 0.747 86 S HN 0.539 nan 8.310 nan 0.000 0.525 87 K N 1.728 122.152 120.400 0.041 0.000 1.985 87 K HA -0.013 4.306 4.320 -0.002 0.000 0.210 87 K C 0.320 176.952 176.600 0.054 0.000 1.047 87 K CA 0.747 57.062 56.287 0.048 0.000 0.932 87 K CB -0.567 31.968 32.500 0.059 0.000 0.716 87 K HN 0.355 nan 8.250 nan 0.000 0.439 88 N N 3.065 121.807 118.700 0.070 0.000 1.935 88 N HA -0.136 4.603 4.740 -0.002 0.000 0.304 88 N C 0.131 175.673 175.510 0.054 0.000 1.286 88 N CA 0.570 53.666 53.050 0.078 0.000 0.798 88 N CB -0.092 38.439 38.487 0.074 0.000 1.028 88 N HN 0.373 nan 8.380 nan 0.000 0.494 89 N N 1.170 119.904 118.700 0.057 0.000 2.294 89 N HA 0.078 4.817 4.740 -0.002 0.000 0.275 89 N C 0.964 176.497 175.510 0.039 0.000 1.291 89 N CA 0.100 53.176 53.050 0.043 0.000 0.933 89 N CB 0.027 38.539 38.487 0.042 0.000 1.096 89 N HN 0.387 nan 8.380 nan 0.000 0.525 90 A N -0.087 122.751 122.820 0.030 0.000 1.865 90 A HA -0.162 4.158 4.320 -0.002 0.000 0.217 90 A C 2.785 180.397 177.584 0.047 0.000 1.191 90 A CA 1.918 53.975 52.037 0.034 0.000 0.623 90 A CB -1.397 17.611 19.000 0.014 0.000 0.826 90 A HN 0.810 nan 8.150 nan 0.000 0.444 91 c N -0.399 118.213 118.600 0.020 0.000 2.442 91 c HA -0.105 4.465 4.570 -0.002 0.000 0.279 91 c C 2.596 176.715 174.090 0.048 0.000 1.237 91 c CA 1.642 57.973 56.329 0.003 0.000 1.722 91 c CB -1.425 41.070 42.510 -0.024 0.000 2.056 91 c HN 0.718 nan 8.230 nan 0.000 0.469 92 E N 0.554 120.793 120.200 0.065 0.000 2.070 92 E HA -0.207 4.142 4.350 -0.002 0.000 0.197 92 E C 2.384 179.017 176.600 0.055 0.000 1.004 92 E CA 1.703 58.170 56.400 0.112 0.000 0.805 92 E CB -0.313 29.471 29.700 0.140 0.000 0.744 92 E HN 0.753 nan 8.360 nan 0.000 0.451 93 A N 0.728 123.570 122.820 0.037 0.000 1.865 93 A HA -0.220 4.100 4.320 -0.002 0.000 0.217 93 A C 2.038 179.597 177.584 -0.041 0.000 1.191 93 A CA 1.404 53.431 52.037 -0.017 0.000 0.623 93 A CB -0.849 18.153 19.000 0.005 0.000 0.826 93 A HN 0.330 nan 8.150 nan 0.000 0.444 94 F N 0.638 120.521 119.950 -0.112 0.000 2.069 94 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 94 F C 2.079 177.775 175.800 -0.174 0.000 1.113 94 F CA 1.787 59.710 58.000 -0.128 0.000 1.214 94 F CB -0.291 38.642 39.000 -0.112 0.000 0.978 94 F HN 0.182 nan 8.300 nan 0.000 0.474 95 I N -1.036 119.624 120.570 0.150 0.000 2.286 95 I HA -0.365 3.804 4.170 -0.002 0.000 0.248 95 I C 2.795 178.774 176.117 -0.230 0.000 1.115 95 I CA 1.185 62.469 61.300 -0.027 0.000 1.392 95 I CB -0.795 37.168 38.000 -0.062 0.000 1.065 95 I HN 0.373 nan 8.210 nan 0.000 0.418 96 c N 1.402 119.738 118.600 -0.439 0.000 2.436 96 c HA -0.173 4.396 4.570 -0.002 0.000 0.277 96 c C 2.789 176.602 174.090 -0.462 0.000 1.241 96 c CA 1.299 57.123 56.329 -0.843 0.000 1.721 96 c CB -1.286 40.766 42.510 -0.763 0.000 2.043 96 c HN 0.512 nan 8.230 nan 0.000 0.472 97 N N 0.270 118.767 118.700 -0.338 0.000 2.061 97 N HA -0.165 4.574 4.740 -0.002 0.000 0.193 97 N C 1.734 177.085 175.510 -0.265 0.000 1.030 97 N CA 2.004 54.880 53.050 -0.290 0.000 0.856 97 N CB -0.849 37.436 38.487 -0.337 0.000 1.023 97 N HN 0.596 nan 8.380 nan 0.000 0.424 98 c N 1.194 119.631 118.600 -0.272 0.000 2.391 98 c HA -0.136 4.433 4.570 -0.002 0.000 0.276 98 c C 2.264 176.272 174.090 -0.137 0.000 1.217 98 c CA 0.532 56.745 56.329 -0.194 0.000 1.766 98 c CB -0.921 41.529 42.510 -0.101 0.000 2.046 98 c HN 0.430 nan 8.230 nan 0.000 0.475 99 D N -0.339 119.964 120.400 -0.161 0.000 2.162 99 D HA -0.070 4.569 4.640 -0.002 0.000 0.203 99 D C 2.433 178.708 176.300 -0.041 0.000 0.967 99 D CA 0.605 54.535 54.000 -0.117 0.000 0.840 99 D CB -0.524 40.261 40.800 -0.025 0.000 0.972 99 D HN 0.394 nan 8.370 nan 0.000 0.482 100 R N 0.933 121.354 120.500 -0.132 0.000 2.083 100 R HA -0.102 4.237 4.340 -0.002 0.000 0.237 100 R C 1.579 177.813 176.300 -0.110 0.000 1.137 100 R CA 1.062 57.095 56.100 -0.113 0.000 0.951 100 R CB -0.190 30.036 30.300 -0.123 0.000 0.851 100 R HN 0.172 nan 8.270 nan 0.000 0.434 101 N N 0.594 119.215 118.700 -0.132 0.000 2.142 101 N HA -0.128 4.611 4.740 -0.002 0.000 0.186 101 N C 1.717 177.117 175.510 -0.184 0.000 1.023 101 N CA 1.402 54.371 53.050 -0.136 0.000 0.852 101 N CB -0.376 38.029 38.487 -0.137 0.000 0.998 101 N HN 0.268 nan 8.380 nan 0.000 0.424 102 A N 1.165 123.848 122.820 -0.229 0.000 1.972 102 A HA 0.015 4.335 4.320 -0.002 0.000 0.219 102 A C 2.385 179.507 177.584 -0.770 0.000 1.169 102 A CA 1.823 53.560 52.037 -0.499 0.000 0.635 102 A CB -0.634 18.031 19.000 -0.557 0.000 0.810 102 A HN 0.336 nan 8.150 nan 0.000 0.446 103 A N 0.247 122.835 122.820 -0.386 0.000 1.841 103 A HA -0.057 4.262 4.320 -0.002 0.000 0.214 103 A C 2.109 179.588 177.584 -0.175 0.000 1.195 103 A CA 1.447 53.300 52.037 -0.307 0.000 0.611 103 A CB -0.705 18.216 19.000 -0.131 0.000 0.835 103 A HN 0.467 nan 8.150 nan 0.000 0.443 104 I N -0.710 119.790 120.570 -0.117 0.000 2.069 104 I HA -0.392 3.777 4.170 -0.002 0.000 0.237 104 I C 2.716 178.807 176.117 -0.044 0.000 1.053 104 I CA 1.607 62.873 61.300 -0.057 0.000 1.311 104 I CB -0.794 37.173 38.000 -0.054 0.000 1.030 104 I HN 0.557 nan 8.210 nan 0.000 0.398 105 c N 1.035 119.587 118.600 -0.081 0.000 2.336 105 c HA -0.292 4.277 4.570 -0.002 0.000 0.272 105 c C 2.833 176.969 174.090 0.076 0.000 1.160 105 c CA 1.191 57.504 56.329 -0.028 0.000 1.783 105 c CB -1.221 41.251 42.510 -0.063 0.000 2.050 105 c HN 0.459 nan 8.230 nan 0.000 0.443 106 F N 1.950 121.770 119.950 -0.218 0.000 2.091 106 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 106 F C 2.906 178.624 175.800 -0.136 0.000 1.103 106 F CA 1.971 59.768 58.000 -0.338 0.000 1.228 106 F CB -1.647 36.945 39.000 -0.679 0.000 0.984 106 F HN 0.471 nan 8.300 nan 0.000 0.477 107 S N 0.087 115.871 115.700 0.139 0.000 2.359 107 S HA -0.234 4.235 4.470 -0.002 0.000 0.224 107 S C 1.935 176.583 174.600 0.081 0.000 1.035 107 S CA 1.434 59.702 58.200 0.114 0.000 1.018 107 S CB -0.640 62.607 63.200 0.078 0.000 0.876 107 S HN 0.443 nan 8.310 nan 0.000 0.448 108 K N 1.801 122.233 120.400 0.053 0.000 2.155 108 K HA 0.244 4.563 4.320 -0.002 0.000 0.203 108 K C 1.186 177.810 176.600 0.040 0.000 1.052 108 K CA 0.714 57.024 56.287 0.038 0.000 0.948 108 K CB -0.443 32.069 32.500 0.019 0.000 0.728 108 K HN 0.541 nan 8.250 nan 0.000 0.448 109 A N 2.579 125.423 122.820 0.040 0.000 2.386 109 A HA 0.227 4.546 4.320 -0.002 0.000 0.248 109 A C -2.007 175.605 177.584 0.047 0.000 1.082 109 A CA -1.137 50.914 52.037 0.024 0.000 0.789 109 A CB -0.029 18.964 19.000 -0.012 0.000 1.025 109 A HN -0.048 nan 8.150 nan 0.000 0.490 110 P HA 0.209 nan 4.420 nan 0.000 0.330 110 P C -0.986 176.407 177.300 0.154 0.000 1.377 110 P CA 0.443 63.599 63.100 0.094 0.000 0.793 110 P CB 0.118 31.868 31.700 0.082 0.000 1.813 111 Y N -0.847 119.478 120.300 0.040 0.000 2.207 111 Y HA 0.172 4.721 4.550 -0.002 0.000 0.316 111 Y C -1.571 174.422 175.900 0.155 0.000 1.209 111 Y CA -0.790 57.344 58.100 0.057 0.000 1.437 111 Y CB -0.356 38.111 38.460 0.011 0.000 1.283 111 Y HN 0.146 nan 8.280 nan 0.000 0.390 112 N N 6.800 125.704 118.700 0.339 0.000 2.406 112 N HA 0.199 4.939 4.740 -0.002 0.000 0.251 112 N C 0.777 176.473 175.510 0.311 0.000 1.069 112 N CA -0.214 53.006 53.050 0.284 0.000 0.947 112 N CB 1.707 40.329 38.487 0.226 0.000 1.111 112 N HN 0.712 nan 8.380 nan 0.000 0.497 113 K N 1.458 122.042 120.400 0.308 0.000 2.044 113 K HA -0.195 4.124 4.320 -0.002 0.000 0.210 113 K C 1.506 178.147 176.600 0.068 0.000 1.049 113 K CA 1.234 57.689 56.287 0.280 0.000 0.927 113 K CB 0.110 32.694 32.500 0.140 0.000 0.713 113 K HN 0.567 nan 8.250 nan 0.000 0.443 114 E N 0.889 121.039 120.200 -0.082 0.000 2.463 114 E HA -0.212 4.137 4.350 -0.002 0.000 0.201 114 E C 0.984 177.394 176.600 -0.316 0.000 1.045 114 E CA 1.341 57.620 56.400 -0.201 0.000 0.872 114 E CB -0.284 29.262 29.700 -0.257 0.000 0.797 114 E HN 0.470 nan 8.360 nan 0.000 0.538 115 H N 0.201 119.080 119.070 -0.318 0.000 2.553 115 H HA 0.209 4.764 4.556 -0.002 0.000 0.265 115 H C 0.551 175.380 175.328 -0.831 0.000 0.964 115 H CA -0.041 55.626 56.048 -0.634 0.000 1.156 115 H CB 0.444 29.671 29.762 -0.893 0.000 1.411 115 H HN -0.046 nan 8.280 nan 0.000 0.558 116 K N 1.475 121.623 120.400 -0.421 0.000 2.355 116 K HA -0.037 4.282 4.320 -0.002 0.000 0.270 116 K C 0.446 176.991 176.600 -0.092 0.000 1.003 116 K CA 0.123 56.302 56.287 -0.181 0.000 0.957 116 K CB 0.128 32.680 32.500 0.087 0.000 0.939 116 K HN 0.451 nan 8.250 nan 0.000 0.482 117 N N 0.602 119.285 118.700 -0.028 0.000 2.713 117 N HA -0.299 4.441 4.740 -0.002 0.000 0.251 117 N C -0.101 175.404 175.510 -0.007 0.000 1.117 117 N CA 0.136 53.187 53.050 0.001 0.000 0.770 117 N CB -0.956 37.541 38.487 0.016 0.000 1.137 117 N HN 0.341 nan 8.380 nan 0.000 0.566 118 L N 1.782 122.978 121.223 -0.046 0.000 2.640 118 L HA -0.101 4.238 4.340 -0.002 0.000 0.300 118 L C 0.641 177.549 176.870 0.063 0.000 1.259 118 L CA 0.972 55.812 54.840 0.001 0.000 0.879 118 L CB 0.346 42.379 42.059 -0.042 0.000 1.125 118 L HN 0.055 nan 8.230 nan 0.000 0.507 119 D N 2.363 122.854 120.400 0.151 0.000 2.435 119 D HA 0.029 4.668 4.640 -0.002 0.000 0.230 119 D C 1.360 177.714 176.300 0.090 0.000 1.215 119 D CA 0.538 54.601 54.000 0.104 0.000 0.947 119 D CB 0.650 41.501 40.800 0.085 0.000 1.048 119 D HN 0.738 nan 8.370 nan 0.000 0.512 120 T N 1.395 115.973 114.554 0.040 0.000 2.720 120 T HA -0.263 4.086 4.350 -0.002 0.000 0.268 120 T C 1.736 176.428 174.700 -0.012 0.000 1.037 120 T CA 1.326 63.434 62.100 0.013 0.000 1.144 120 T CB -0.186 68.671 68.868 -0.019 0.000 0.864 120 T HN 0.408 nan 8.240 nan 0.000 0.444 121 K N 1.026 121.408 120.400 -0.030 0.000 2.147 121 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 121 K C 2.445 178.991 176.600 -0.089 0.000 1.049 121 K CA 1.410 57.667 56.287 -0.050 0.000 0.936 121 K CB -0.114 32.358 32.500 -0.047 0.000 0.722 121 K HN 0.463 nan 8.250 nan 0.000 0.446 122 K N -1.165 119.143 120.400 -0.153 0.000 2.308 122 K HA -0.001 4.318 4.320 -0.002 0.000 0.197 122 K C 0.634 177.001 176.600 -0.388 0.000 1.049 122 K CA 0.325 56.422 56.287 -0.317 0.000 0.991 122 K CB 0.346 32.552 32.500 -0.491 0.000 0.836 122 K HN 0.079 nan 8.250 nan 0.000 0.500 123 Y N -0.458 119.836 120.300 -0.011 0.000 2.507 123 Y HA 0.231 4.780 4.550 -0.002 0.000 0.254 123 Y C 0.158 176.053 175.900 -0.009 0.000 1.171 123 Y CA -0.820 57.277 58.100 -0.005 0.000 1.238 123 Y CB 0.232 38.693 38.460 0.001 0.000 1.148 123 Y HN 0.013 nan 8.280 nan 0.000 0.525 124 c N 0.000 118.652 118.600 0.087 0.000 2.653 124 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 124 c CA 0.000 56.356 56.329 0.046 0.000 1.963 124 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568