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 2b01_1_A 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 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 51.950 52.037 -0.145 0.000 0.836 1 A CB 0.000 18.915 19.000 -0.142 0.000 0.831 2 L N 1.120 122.498 121.223 0.257 0.000 2.021 2 L HA -0.148 4.190 4.340 -0.003 0.000 0.215 2 L C 2.384 179.389 176.870 0.224 0.000 1.074 2 L CA 3.448 58.430 54.840 0.236 0.000 0.760 2 L CB -0.468 41.576 42.059 -0.026 0.000 0.889 2 L HN 0.974 nan 8.230 nan 0.000 0.433 3 W N -0.729 120.642 121.300 0.117 0.000 2.425 3 W HA -0.151 4.507 4.660 -0.003 0.000 0.277 3 W C 1.729 178.332 176.519 0.139 0.000 1.231 3 W CA 0.858 58.266 57.345 0.106 0.000 1.248 3 W CB -1.031 28.468 29.460 0.065 0.000 1.117 3 W HN 0.362 nan 8.180 nan 0.000 0.568 4 Q N -0.255 119.122 119.800 -0.706 0.000 2.137 4 Q HA -0.116 4.222 4.340 -0.003 0.000 0.198 4 Q C 2.187 178.115 176.000 -0.119 0.000 0.960 4 Q CA 1.289 56.678 55.803 -0.689 0.000 0.847 4 Q CB -0.598 27.512 28.738 -1.047 0.000 0.915 4 Q HN 0.144 nan 8.270 nan 0.000 0.448 5 F N 2.086 121.966 119.950 -0.116 0.000 2.134 5 F HA -0.150 4.375 4.527 -0.003 0.000 0.299 5 F C 1.981 177.817 175.800 0.060 0.000 1.097 5 F CA 1.450 59.466 58.000 0.027 0.000 1.264 5 F CB -0.099 39.007 39.000 0.178 0.000 1.001 5 F HN -0.112 nan 8.300 nan 0.000 0.479 6 R N -0.484 120.089 120.500 0.121 0.000 2.105 6 R HA -0.131 4.207 4.340 -0.003 0.000 0.239 6 R C 2.375 178.772 176.300 0.162 0.000 1.135 6 R CA 1.599 57.789 56.100 0.150 0.000 0.967 6 R CB -0.676 29.792 30.300 0.280 0.000 0.861 6 R HN 0.242 nan 8.270 nan 0.000 0.442 7 S N 0.891 116.694 115.700 0.170 0.000 2.371 7 S HA -0.087 4.380 4.470 -0.003 0.000 0.224 7 S C 1.831 176.543 174.600 0.187 0.000 1.029 7 S CA 0.857 59.184 58.200 0.212 0.000 0.978 7 S CB -0.081 63.303 63.200 0.305 0.000 0.833 7 S HN 0.280 nan 8.310 nan 0.000 0.466 8 M N 1.151 120.805 119.600 0.090 0.000 2.149 8 M HA -0.121 4.357 4.480 -0.003 0.000 0.261 8 M C 1.696 178.017 176.300 0.035 0.000 1.064 8 M CA 1.583 56.890 55.300 0.012 0.000 1.102 8 M CB -0.329 32.145 32.600 -0.209 0.000 1.369 8 M HN 0.274 nan 8.290 nan 0.000 0.408 9 I N 0.024 120.574 120.570 -0.032 0.000 2.252 9 I HA -0.299 3.869 4.170 -0.003 0.000 0.245 9 I C 1.981 178.131 176.117 0.056 0.000 1.102 9 I CA 1.352 62.625 61.300 -0.044 0.000 1.385 9 I CB -0.366 37.503 38.000 -0.218 0.000 1.064 9 I HN 0.244 nan 8.210 nan 0.000 0.414 10 K N -0.162 120.304 120.400 0.110 0.000 2.442 10 K HA -0.138 4.180 4.320 -0.003 0.000 0.198 10 K C 2.157 178.816 176.600 0.098 0.000 1.042 10 K CA 0.856 57.214 56.287 0.118 0.000 0.958 10 K CB -0.241 32.335 32.500 0.126 0.000 0.766 10 K HN 0.469 nan 8.250 nan 0.000 0.474 11 c N 0.288 118.955 118.600 0.111 0.000 2.500 11 c HA 0.141 4.709 4.570 -0.003 0.000 0.279 11 c C 2.730 176.868 174.090 0.080 0.000 1.288 11 c CA 0.912 57.309 56.329 0.113 0.000 1.710 11 c CB -0.639 41.976 42.510 0.175 0.000 2.052 11 c HN 0.487 nan 8.230 nan 0.000 0.488 12 A N 0.065 122.927 122.820 0.069 0.000 2.014 12 A HA 0.252 4.570 4.320 -0.003 0.000 0.218 12 A C 1.063 178.674 177.584 0.044 0.000 1.163 12 A CA 1.086 53.152 52.037 0.048 0.000 0.652 12 A CB -0.454 18.567 19.000 0.033 0.000 0.808 12 A HN 0.687 nan 8.150 nan 0.000 0.449 13 I N -0.418 120.183 120.570 0.051 0.000 2.668 13 I HA 0.198 4.366 4.170 -0.003 0.000 0.276 13 I C -2.071 174.074 176.117 0.046 0.000 1.139 13 I CA -1.680 59.646 61.300 0.044 0.000 1.133 13 I CB 1.732 39.758 38.000 0.044 0.000 1.327 13 I HN -0.019 nan 8.210 nan 0.000 0.520 14 P HA -0.225 nan 4.420 nan 0.000 0.220 14 P C 1.126 178.439 177.300 0.023 0.000 1.155 14 P CA 1.625 64.744 63.100 0.031 0.000 0.880 14 P CB 0.087 31.799 31.700 0.020 0.000 0.790 15 G N -1.076 107.734 108.800 0.018 0.000 2.707 15 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.279 15 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.279 15 G C 0.551 175.437 174.900 -0.023 0.000 1.345 15 G CA 0.393 45.498 45.100 0.009 0.000 0.912 15 G HN 0.454 nan 8.290 nan 0.000 0.563 16 S N -1.442 114.225 115.700 -0.055 0.000 2.846 16 S HA 0.408 4.876 4.470 -0.003 0.000 0.249 16 S C 0.116 174.504 174.600 -0.354 0.000 1.028 16 S CA 0.070 58.165 58.200 -0.175 0.000 1.043 16 S CB 0.424 63.503 63.200 -0.203 0.000 0.990 16 S HN 0.908 nan 8.310 nan 0.000 0.564 17 H N 1.423 120.465 119.070 -0.046 0.000 3.239 17 H HA 0.360 4.914 4.556 -0.003 0.000 0.320 17 H C -2.478 172.799 175.328 -0.084 0.000 1.074 17 H CA -1.066 54.940 56.048 -0.070 0.000 1.553 17 H CB 1.978 31.684 29.762 -0.093 0.000 1.752 17 H HN 0.143 nan 8.280 nan 0.000 0.513 18 P HA -0.037 nan 4.420 nan 0.000 0.202 18 P C 0.649 177.900 177.300 -0.082 0.000 1.027 18 P CA 0.301 63.395 63.100 -0.009 0.000 0.791 18 P CB 0.508 32.206 31.700 -0.003 0.000 0.612 19 L N 0.816 121.988 121.223 -0.085 0.000 2.533 19 L HA 0.164 4.502 4.340 -0.003 0.000 0.239 19 L C 1.617 178.366 176.870 -0.200 0.000 1.376 19 L CA -0.068 54.676 54.840 -0.160 0.000 1.240 19 L CB -0.970 41.034 42.059 -0.092 0.000 1.487 19 L HN 0.223 nan 8.230 nan 0.000 0.419 20 M N -2.608 116.828 119.600 -0.274 0.000 2.630 20 M HA 0.090 4.568 4.480 -0.003 0.000 0.254 20 M C -0.642 175.454 176.300 -0.340 0.000 1.092 20 M CA 0.504 55.630 55.300 -0.291 0.000 1.087 20 M CB -0.388 32.022 32.600 -0.317 0.000 1.453 20 M HN 0.142 nan 8.290 nan 0.000 0.509 21 D N 1.561 121.699 120.400 -0.436 0.000 6.041 21 D HA -0.124 4.514 4.640 -0.003 0.000 0.239 21 D C -1.309 174.815 176.300 -0.293 0.000 1.667 21 D CA 0.903 54.701 54.000 -0.337 0.000 1.478 21 D CB -0.935 39.765 40.800 -0.167 0.000 0.683 21 D HN 0.278 nan 8.370 nan 0.000 0.375 22 F N 2.026 121.939 119.950 -0.063 0.000 2.412 22 F HA 0.326 4.851 4.527 -0.003 0.000 0.348 22 F C 1.616 177.400 175.800 -0.027 0.000 1.102 22 F CA -0.232 57.728 58.000 -0.067 0.000 1.196 22 F CB 0.604 39.547 39.000 -0.096 0.000 1.144 22 F HN 0.080 nan 8.300 nan 0.000 0.541 23 N N 1.587 120.409 118.700 0.204 0.000 2.459 23 N HA 0.246 4.984 4.740 -0.003 0.000 0.288 23 N C -0.544 175.063 175.510 0.161 0.000 1.186 23 N CA -0.778 52.359 53.050 0.144 0.000 0.917 23 N CB 1.014 39.575 38.487 0.124 0.000 1.219 23 N HN 0.602 nan 8.380 nan 0.000 0.525 24 N N -0.008 118.768 118.700 0.126 0.000 2.416 24 N HA -0.013 4.725 4.740 -0.003 0.000 0.246 24 N C -1.138 174.486 175.510 0.190 0.000 1.260 24 N CA 0.617 53.743 53.050 0.126 0.000 0.897 24 N CB 0.454 38.988 38.487 0.077 0.000 1.110 24 N HN 0.441 nan 8.380 nan 0.000 0.439 25 Y N 0.191 120.504 120.300 0.022 0.000 2.441 25 Y HA 0.372 4.920 4.550 -0.004 0.000 0.334 25 Y C 0.352 176.250 175.900 -0.003 0.000 1.061 25 Y CA 0.339 58.444 58.100 0.009 0.000 1.032 25 Y CB 0.918 39.374 38.460 -0.007 0.000 1.266 25 Y HN 0.818 nan 8.280 nan 0.000 0.441 26 G N 2.494 111.082 108.800 -0.354 0.000 2.578 26 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.275 26 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.275 26 G C 0.701 175.555 174.900 -0.078 0.000 1.271 26 G CA 0.129 45.088 45.100 -0.235 0.000 0.941 26 G HN 1.032 nan 8.290 nan 0.000 0.564 27 c N -1.442 117.138 118.600 -0.033 0.000 2.634 27 c HA 0.425 4.993 4.570 -0.003 0.000 0.268 27 c C 1.927 175.823 174.090 -0.322 0.000 1.322 27 c CA 1.328 57.579 56.329 -0.131 0.000 1.737 27 c CB -1.004 41.450 42.510 -0.092 0.000 1.976 27 c HN 0.497 nan 8.230 nan 0.000 0.547 28 Y N -1.509 118.832 120.300 0.069 0.000 2.452 28 Y HA 0.244 4.792 4.550 -0.004 0.000 0.262 28 Y C 1.387 177.360 175.900 0.121 0.000 1.089 28 Y CA -0.305 57.850 58.100 0.092 0.000 1.262 28 Y CB -0.089 38.427 38.460 0.094 0.000 1.236 28 Y HN 0.069 nan 8.280 nan 0.000 0.512 29 c N 2.564 121.310 118.600 0.243 0.000 2.492 29 c HA 0.654 5.222 4.570 -0.003 0.000 0.362 29 c C 1.044 175.216 174.090 0.136 0.000 1.207 29 c CA 0.299 56.739 56.329 0.184 0.000 1.626 29 c CB -1.634 40.964 42.510 0.148 0.000 2.239 29 c HN 0.683 nan 8.230 nan 0.000 0.547 30 G N 2.605 111.491 108.800 0.142 0.000 2.369 30 G HA2 0.285 4.242 3.960 -0.003 0.000 0.307 30 G HA3 0.285 4.242 3.960 -0.003 0.000 0.307 30 G C -1.372 173.602 174.900 0.124 0.000 1.327 30 G CA -1.065 44.101 45.100 0.110 0.000 0.963 30 G HN 0.448 nan 8.290 nan 0.000 0.590 31 L N 1.828 123.112 121.223 0.101 0.000 2.534 31 L HA 0.493 4.831 4.340 -0.003 0.000 0.271 31 L C 1.466 178.389 176.870 0.087 0.000 1.178 31 L CA 2.657 57.564 54.840 0.113 0.000 0.907 31 L CB -0.028 42.082 42.059 0.085 0.000 1.164 31 L HN 2.636 nan 8.230 nan 0.000 0.482 32 G N 3.030 111.897 108.800 0.112 0.000 2.593 32 G HA2 0.345 4.303 3.960 -0.003 0.000 0.237 32 G HA3 0.345 4.303 3.960 -0.003 0.000 0.237 32 G C -0.051 174.860 174.900 0.020 0.000 1.312 32 G CA -0.270 44.873 45.100 0.072 0.000 0.896 32 G HN 1.855 nan 8.290 nan 0.000 0.574 33 G N -2.297 106.438 108.800 -0.110 0.000 2.340 33 G HA2 0.769 4.727 3.960 -0.003 0.000 0.300 33 G HA3 0.769 4.727 3.960 -0.003 0.000 0.300 33 G C -0.574 174.039 174.900 -0.478 0.000 1.488 33 G CA 0.973 45.762 45.100 -0.519 0.000 0.878 33 G HN 2.781 nan 8.290 nan 0.000 0.618 34 S N -0.953 114.310 115.700 -0.727 0.000 2.567 34 S HA 0.955 5.423 4.470 -0.003 0.000 0.270 34 S C 0.716 175.238 174.600 -0.130 0.000 1.152 34 S CA 0.481 58.533 58.200 -0.248 0.000 0.835 34 S CB 1.325 64.441 63.200 -0.140 0.000 1.115 34 S HN 2.941 nan 8.310 nan 0.000 0.459 35 G N 1.225 110.060 108.800 0.059 0.000 2.564 35 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.273 35 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.273 35 G C -0.194 174.857 174.900 0.252 0.000 1.242 35 G CA 0.118 45.284 45.100 0.110 0.000 0.951 35 G HN 1.612 nan 8.290 nan 0.000 0.564 36 T N 3.565 118.235 114.554 0.194 0.000 2.859 36 T HA 0.627 4.975 4.350 -0.003 0.000 0.281 36 T C -2.340 172.489 174.700 0.216 0.000 1.005 36 T CA -0.498 61.718 62.100 0.193 0.000 1.025 36 T CB 1.897 70.820 68.868 0.090 0.000 0.977 36 T HN 0.527 nan 8.240 nan 0.000 0.458 37 P HA 0.035 nan 4.420 nan 0.000 0.266 37 P C 1.057 178.392 177.300 0.058 0.000 1.195 37 P CA -0.286 62.922 63.100 0.179 0.000 0.768 37 P CB 0.427 32.174 31.700 0.078 0.000 0.838 38 V N -1.080 118.820 119.914 -0.023 0.000 3.052 38 V HA 0.101 4.219 4.120 -0.003 0.000 0.254 38 V C 0.388 176.427 176.094 -0.092 0.000 1.100 38 V CA 1.389 63.598 62.300 -0.152 0.000 1.112 38 V CB -0.951 30.577 31.823 -0.491 0.000 0.738 38 V HN 0.615 nan 8.190 nan 0.000 0.469 39 D N -2.041 118.360 120.400 0.001 0.000 2.838 39 D HA 0.207 4.845 4.640 -0.003 0.000 0.334 39 D C 0.791 177.150 176.300 0.100 0.000 1.315 39 D CA -0.082 53.966 54.000 0.080 0.000 0.917 39 D CB 0.998 41.901 40.800 0.172 0.000 1.435 39 D HN -0.126 nan 8.370 nan 0.000 0.517 40 E N -0.661 119.599 120.200 0.099 0.000 2.033 40 E HA -0.142 4.206 4.350 -0.003 0.000 0.199 40 E C 1.847 178.506 176.600 0.099 0.000 1.011 40 E CA 1.512 57.960 56.400 0.081 0.000 0.815 40 E CB -0.349 29.393 29.700 0.069 0.000 0.755 40 E HN 0.395 nan 8.360 nan 0.000 0.451 41 L N 0.957 122.241 121.223 0.102 0.000 2.012 41 L HA -0.172 4.166 4.340 -0.003 0.000 0.210 41 L C 1.852 178.804 176.870 0.137 0.000 1.073 41 L CA 2.271 57.148 54.840 0.062 0.000 0.748 41 L CB -0.821 41.114 42.059 -0.206 0.000 0.891 41 L HN 0.195 nan 8.230 nan 0.000 0.431 42 D N -0.788 119.741 120.400 0.215 0.000 2.144 42 D HA -0.185 4.453 4.640 -0.003 0.000 0.199 42 D C 2.312 178.720 176.300 0.180 0.000 0.984 42 D CA 1.121 55.272 54.000 0.252 0.000 0.834 42 D CB 0.042 40.978 40.800 0.226 0.000 0.955 42 D HN 0.294 nan 8.370 nan 0.000 0.465 43 R N -0.505 120.063 120.500 0.114 0.000 2.096 43 R HA -0.087 4.251 4.340 -0.003 0.000 0.235 43 R C 2.598 178.928 176.300 0.051 0.000 1.127 43 R CA 1.186 57.311 56.100 0.043 0.000 0.968 43 R CB -0.618 29.697 30.300 0.025 0.000 0.861 43 R HN 0.303 nan 8.270 nan 0.000 0.440 44 c N -0.151 118.515 118.600 0.111 0.000 2.413 44 c HA -0.181 4.387 4.570 -0.003 0.000 0.276 44 c C 2.925 177.118 174.090 0.173 0.000 1.248 44 c CA 0.424 56.813 56.329 0.101 0.000 1.742 44 c CB -0.866 41.772 42.510 0.213 0.000 2.017 44 c HN 0.626 nan 8.230 nan 0.000 0.481 45 c N -0.113 118.679 118.600 0.320 0.000 2.440 45 c HA -0.093 4.475 4.570 -0.003 0.000 0.278 45 c C 2.670 176.888 174.090 0.213 0.000 1.295 45 c CA 0.893 57.428 56.329 0.344 0.000 1.738 45 c CB -1.378 41.340 42.510 0.347 0.000 1.987 45 c HN 0.660 nan 8.230 nan 0.000 0.492 46 E N 0.860 121.084 120.200 0.039 0.000 2.072 46 E HA -0.181 4.167 4.350 -0.003 0.000 0.191 46 E C 1.961 178.467 176.600 -0.158 0.000 0.985 46 E CA 1.587 57.807 56.400 -0.300 0.000 0.801 46 E CB -0.101 29.195 29.700 -0.674 0.000 0.750 46 E HN 0.568 nan 8.360 nan 0.000 0.452 47 T N 0.384 114.891 114.554 -0.078 0.000 2.720 47 T HA -0.204 4.144 4.350 -0.003 0.000 0.268 47 T C 1.677 176.365 174.700 -0.019 0.000 1.037 47 T CA 1.437 63.504 62.100 -0.055 0.000 1.144 47 T CB -0.513 68.326 68.868 -0.048 0.000 0.864 47 T HN 0.369 nan 8.240 nan 0.000 0.444 48 H N 1.076 120.089 119.070 -0.095 0.000 2.321 48 H HA -0.119 4.435 4.556 -0.003 0.000 0.300 48 H C 1.809 177.044 175.328 -0.154 0.000 1.087 48 H CA 1.755 57.715 56.048 -0.147 0.000 1.319 48 H CB -0.069 29.613 29.762 -0.134 0.000 1.379 48 H HN 0.236 nan 8.280 nan 0.000 0.501 49 D N 0.311 120.674 120.400 -0.062 0.000 2.123 49 D HA -0.141 4.497 4.640 -0.003 0.000 0.196 49 D C 1.952 178.232 176.300 -0.034 0.000 0.992 49 D CA 0.849 54.814 54.000 -0.060 0.000 0.833 49 D CB -0.379 40.494 40.800 0.123 0.000 0.954 49 D HN 0.398 nan 8.370 nan 0.000 0.455 50 N N -0.155 118.524 118.700 -0.035 0.000 2.244 50 N HA -0.118 4.620 4.740 -0.003 0.000 0.183 50 N C 1.859 177.384 175.510 0.025 0.000 1.016 50 N CA 0.378 53.422 53.050 -0.010 0.000 0.866 50 N CB -0.694 37.771 38.487 -0.038 0.000 0.980 50 N HN 0.241 nan 8.380 nan 0.000 0.430 51 c N 0.174 118.781 118.600 0.012 0.000 2.440 51 c HA -0.053 4.515 4.570 -0.003 0.000 0.278 51 c C 2.370 176.576 174.090 0.194 0.000 1.295 51 c CA 0.242 56.628 56.329 0.096 0.000 1.738 51 c CB -1.285 41.227 42.510 0.004 0.000 1.987 51 c HN 0.346 nan 8.230 nan 0.000 0.492 52 Y N 0.936 121.110 120.300 -0.211 0.000 2.373 52 Y HA -0.010 4.538 4.550 -0.004 0.000 0.293 52 Y C 2.673 178.496 175.900 -0.129 0.000 1.129 52 Y CA 1.461 59.412 58.100 -0.248 0.000 1.226 52 Y CB -0.708 37.494 38.460 -0.430 0.000 1.000 52 Y HN 0.355 nan 8.280 nan 0.000 0.549 53 R N 0.325 120.869 120.500 0.074 0.000 2.075 53 R HA -0.149 4.189 4.340 -0.003 0.000 0.232 53 R C 1.476 177.780 176.300 0.007 0.000 1.126 53 R CA 1.848 57.972 56.100 0.039 0.000 0.963 53 R CB -0.155 30.170 30.300 0.041 0.000 0.858 53 R HN 0.208 nan 8.270 nan 0.000 0.435 54 D N 0.539 120.954 120.400 0.026 0.000 2.117 54 D HA -0.133 4.505 4.640 -0.003 0.000 0.197 54 D C 1.772 177.952 176.300 -0.200 0.000 0.987 54 D CA 1.489 55.479 54.000 -0.016 0.000 0.829 54 D CB -0.354 40.530 40.800 0.140 0.000 0.961 54 D HN 0.366 nan 8.370 nan 0.000 0.460 55 A N 1.284 123.960 122.820 -0.240 0.000 1.892 55 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 55 A C 2.012 179.523 177.584 -0.122 0.000 1.188 55 A CA 1.764 53.569 52.037 -0.388 0.000 0.631 55 A CB -0.543 18.289 19.000 -0.281 0.000 0.822 55 A HN 0.187 nan 8.150 nan 0.000 0.447 56 K N -0.505 119.871 120.400 -0.040 0.000 2.360 56 K HA -0.101 4.216 4.320 -0.003 0.000 0.201 56 K C 0.965 177.532 176.600 -0.055 0.000 1.046 56 K CA 1.412 57.706 56.287 0.012 0.000 0.945 56 K CB -0.272 32.242 32.500 0.024 0.000 0.750 56 K HN 0.632 nan 8.250 nan 0.000 0.464 57 N N 0.276 118.919 118.700 -0.095 0.000 2.280 57 N HA 0.090 4.828 4.740 -0.003 0.000 0.192 57 N C -0.551 174.876 175.510 -0.139 0.000 1.109 57 N CA -0.293 52.699 53.050 -0.096 0.000 0.855 57 N CB 0.311 38.756 38.487 -0.070 0.000 0.974 57 N HN -0.012 nan 8.380 nan 0.000 0.482 58 L N 2.146 123.244 121.223 -0.207 0.000 2.477 58 L HA -0.009 4.329 4.340 -0.003 0.000 0.272 58 L C 1.264 178.026 176.870 -0.180 0.000 1.157 58 L CA -0.366 54.335 54.840 -0.232 0.000 0.889 58 L CB 0.574 42.435 42.059 -0.330 0.000 1.158 58 L HN 0.289 nan 8.230 nan 0.000 0.473 59 D N 0.557 120.876 120.400 -0.135 0.000 2.264 59 D HA -0.158 4.480 4.640 -0.003 0.000 0.208 59 D C 1.464 177.690 176.300 -0.123 0.000 0.966 59 D CA 1.367 55.301 54.000 -0.110 0.000 0.864 59 D CB 0.027 40.780 40.800 -0.078 0.000 0.933 59 D HN 0.581 nan 8.370 nan 0.000 0.499 60 S N -0.922 114.695 115.700 -0.139 0.000 2.524 60 S HA 0.160 4.628 4.470 -0.003 0.000 0.216 60 S C 0.864 175.342 174.600 -0.202 0.000 0.987 60 S CA -0.581 57.537 58.200 -0.138 0.000 0.909 60 S CB -0.254 62.884 63.200 -0.103 0.000 0.781 60 S HN 0.254 nan 8.310 nan 0.000 0.521 61 c N 1.891 120.317 118.600 -0.290 0.000 2.417 61 c HA 0.861 5.429 4.570 -0.003 0.000 0.324 61 c C -0.196 173.537 174.090 -0.594 0.000 1.240 61 c CA -0.880 55.146 56.329 -0.505 0.000 1.632 61 c CB 1.115 43.241 42.510 -0.640 0.000 2.241 61 c HN 0.427 nan 8.230 nan 0.000 0.499 62 K N 2.358 122.347 120.400 -0.685 0.000 2.637 62 K HA 0.621 4.938 4.320 -0.003 0.000 0.248 62 K C -1.360 174.937 176.600 -0.505 0.000 0.971 62 K CA -0.156 55.844 56.287 -0.478 0.000 0.858 62 K CB 0.224 32.583 32.500 -0.235 0.000 1.170 62 K HN 0.510 nan 8.250 nan 0.000 0.443 63 F N 2.815 122.733 119.950 -0.053 0.000 2.380 63 F HA 0.426 4.952 4.527 -0.003 0.000 0.321 63 F C 0.545 176.339 175.800 -0.009 0.000 1.103 63 F CA -1.331 56.648 58.000 -0.034 0.000 1.067 63 F CB 0.568 39.537 39.000 -0.053 0.000 1.265 63 F HN 0.260 nan 8.300 nan 0.000 0.517 64 L N 2.592 123.946 121.223 0.217 0.000 2.578 64 L HA 0.052 4.390 4.340 -0.003 0.000 0.279 64 L C 0.757 177.705 176.870 0.129 0.000 1.227 64 L CA 0.143 55.062 54.840 0.133 0.000 0.900 64 L CB 0.165 42.297 42.059 0.122 0.000 1.144 64 L HN 0.652 nan 8.230 nan 0.000 0.496 65 V N 1.258 121.227 119.914 0.092 0.000 4.482 65 V HA -0.353 3.765 4.120 -0.003 0.000 0.232 65 V C 0.631 176.785 176.094 0.099 0.000 0.583 65 V CA 1.297 63.647 62.300 0.083 0.000 0.816 65 V CB -2.952 28.919 31.823 0.080 0.000 0.795 65 V HN 1.113 nan 8.190 nan 0.000 1.066 66 D N -1.027 119.443 120.400 0.116 0.000 2.792 66 D HA -0.194 4.444 4.640 -0.003 0.000 0.231 66 D C 0.095 176.484 176.300 0.147 0.000 1.160 66 D CA 1.647 55.730 54.000 0.139 0.000 0.697 66 D CB -0.881 39.971 40.800 0.086 0.000 1.070 66 D HN 1.032 nan 8.370 nan 0.000 0.426 67 N N -0.665 118.121 118.700 0.143 0.000 2.518 67 N HA 0.292 5.030 4.740 -0.003 0.000 0.254 67 N C -2.062 173.399 175.510 -0.081 0.000 0.979 67 N CA -2.361 50.741 53.050 0.087 0.000 0.930 67 N CB 1.592 40.166 38.487 0.146 0.000 1.152 67 N HN -0.243 nan 8.380 nan 0.000 0.505 68 P HA -0.103 nan 4.420 nan 0.000 0.218 68 P C 0.597 177.549 177.300 -0.581 0.000 1.146 68 P CA 1.067 63.541 63.100 -1.042 0.000 0.813 68 P CB 0.048 30.905 31.700 -1.406 0.000 0.778 69 Y N -0.257 119.981 120.300 -0.104 0.000 2.483 69 Y HA -0.137 4.411 4.550 -0.003 0.000 0.291 69 Y C 2.311 178.222 175.900 0.017 0.000 1.143 69 Y CA 1.541 59.687 58.100 0.077 0.000 1.289 69 Y CB -1.563 37.009 38.460 0.187 0.000 0.983 69 Y HN 0.117 nan 8.280 nan 0.000 0.556 70 T N -2.842 111.788 114.554 0.126 0.000 3.067 70 T HA -0.063 4.285 4.350 -0.003 0.000 0.261 70 T C 0.766 175.512 174.700 0.077 0.000 1.110 70 T CA 0.257 62.430 62.100 0.121 0.000 1.113 70 T CB -0.199 68.743 68.868 0.123 0.000 0.917 70 T HN 0.057 nan 8.240 nan 0.000 0.499 71 E N 2.582 122.768 120.200 -0.023 0.000 2.159 71 E HA 0.279 4.627 4.350 -0.003 0.000 0.272 71 E C -0.768 175.822 176.600 -0.016 0.000 1.138 71 E CA -0.127 56.277 56.400 0.007 0.000 0.915 71 E CB 0.083 29.723 29.700 -0.100 0.000 1.028 71 E HN 0.288 nan 8.360 nan 0.000 0.423 72 S N 4.294 119.998 115.700 0.007 0.000 2.565 72 S HA 0.415 4.883 4.470 -0.003 0.000 0.274 72 S C -0.664 173.916 174.600 -0.033 0.000 1.309 72 S CA -0.509 57.622 58.200 -0.115 0.000 1.043 72 S CB 0.145 63.369 63.200 0.040 0.000 0.939 72 S HN 0.516 nan 8.310 nan 0.000 0.504 73 Y N -0.512 119.813 120.300 0.042 0.000 2.857 73 Y HA 0.837 5.385 4.550 -0.004 0.000 0.318 73 Y C -0.210 175.753 175.900 0.104 0.000 1.313 73 Y CA -1.695 56.443 58.100 0.064 0.000 1.117 73 Y CB 0.611 39.093 38.460 0.037 0.000 1.344 73 Y HN 0.456 nan 8.280 nan 0.000 0.525 74 S N 0.446 116.425 115.700 0.466 0.000 2.502 74 S HA 0.733 5.201 4.470 -0.003 0.000 0.304 74 S C -1.628 173.211 174.600 0.398 0.000 1.097 74 S CA -0.463 57.942 58.200 0.342 0.000 1.045 74 S CB 0.119 63.426 63.200 0.178 0.000 1.019 74 S HN 0.888 nan 8.310 nan 0.000 0.481 75 Y N 1.272 121.680 120.300 0.180 0.000 2.625 75 Y HA 0.806 5.354 4.550 -0.003 0.000 0.338 75 Y C -0.790 175.161 175.900 0.085 0.000 1.123 75 Y CA -0.972 57.195 58.100 0.112 0.000 1.046 75 Y CB 0.909 39.445 38.460 0.127 0.000 1.299 75 Y HN 0.588 nan 8.280 nan 0.000 0.464 76 S N 1.065 116.695 115.700 -0.117 0.000 2.599 76 S HA 0.745 5.212 4.470 -0.003 0.000 0.294 76 S C -1.421 173.164 174.600 -0.026 0.000 1.094 76 S CA -0.732 57.351 58.200 -0.196 0.000 0.931 76 S CB 1.563 64.720 63.200 -0.072 0.000 1.093 76 S HN 1.264 nan 8.310 nan 0.000 0.488 77 c N 2.336 120.913 118.600 -0.039 0.000 2.498 77 c HA 0.893 5.461 4.570 -0.003 0.000 0.316 77 c C 0.756 174.865 174.090 0.032 0.000 1.209 77 c CA 0.407 56.771 56.329 0.058 0.000 1.518 77 c CB 0.784 43.359 42.510 0.109 0.000 2.147 77 c HN 1.240 nan 8.230 nan 0.000 0.483 78 S N 3.718 119.442 115.700 0.041 0.000 4.400 78 S HA 0.441 4.909 4.470 -0.003 0.000 0.209 78 S C -0.150 174.468 174.600 0.031 0.000 1.056 78 S CA -0.320 57.896 58.200 0.027 0.000 1.814 78 S CB 0.082 63.295 63.200 0.022 0.000 0.808 78 S HN 0.768 nan 8.310 nan 0.000 0.749 79 N N 3.072 121.787 118.700 0.025 0.000 2.895 79 N HA 0.157 4.895 4.740 -0.003 0.000 0.277 79 N C 0.337 175.864 175.510 0.028 0.000 1.185 79 N CA 1.072 54.135 53.050 0.023 0.000 1.106 79 N CB -0.182 38.315 38.487 0.016 0.000 1.422 79 N HN 0.948 nan 8.380 nan 0.000 0.521 80 T N -2.846 111.731 114.554 0.038 0.000 8.089 80 T HA -0.320 4.028 4.350 -0.003 0.000 0.315 80 T C 0.173 174.900 174.700 0.045 0.000 2.025 80 T CA 1.419 63.545 62.100 0.043 0.000 3.021 80 T CB -1.540 67.347 68.868 0.032 0.000 2.356 80 T HN 0.455 nan 8.240 nan 0.000 1.220 81 E N 0.949 121.175 120.200 0.043 0.000 2.259 81 E HA 0.666 5.014 4.350 -0.003 0.000 0.281 81 E C -0.079 176.560 176.600 0.065 0.000 1.027 81 E CA -0.812 55.612 56.400 0.040 0.000 0.838 81 E CB 0.488 30.205 29.700 0.028 0.000 1.066 81 E HN 0.663 nan 8.360 nan 0.000 0.401 82 I N 3.818 124.427 120.570 0.066 0.000 2.377 82 I HA 0.337 4.505 4.170 -0.003 0.000 0.293 82 I C -0.440 175.726 176.117 0.082 0.000 0.987 82 I CA -0.586 60.781 61.300 0.110 0.000 1.185 82 I CB 2.059 40.111 38.000 0.087 0.000 1.341 82 I HN 0.409 nan 8.210 nan 0.000 0.455 83 T N 4.512 119.137 114.554 0.118 0.000 2.890 83 T HA 0.265 4.613 4.350 -0.003 0.000 0.295 83 T C -0.531 174.228 174.700 0.098 0.000 0.993 83 T CA -0.350 61.793 62.100 0.071 0.000 0.979 83 T CB 0.882 69.778 68.868 0.046 0.000 0.967 83 T HN 0.487 nan 8.240 nan 0.000 0.441 84 c N 4.039 122.663 118.600 0.039 0.000 2.585 84 c HA 0.304 4.872 4.570 -0.003 0.000 0.406 84 c C 1.275 175.387 174.090 0.036 0.000 1.312 84 c CA -0.898 55.445 56.329 0.023 0.000 1.924 84 c CB -0.653 41.803 42.510 -0.090 0.000 2.578 84 c HN 0.795 nan 8.230 nan 0.000 0.580 85 N N 1.744 120.487 118.700 0.072 0.000 2.454 85 N HA -0.049 4.689 4.740 -0.003 0.000 0.260 85 N C 1.280 176.814 175.510 0.040 0.000 1.218 85 N CA 0.415 53.501 53.050 0.059 0.000 0.904 85 N CB 1.001 39.537 38.487 0.082 0.000 1.065 85 N HN 0.853 nan 8.380 nan 0.000 0.462 86 S N 3.440 119.157 115.700 0.028 0.000 2.474 86 S HA -0.037 4.431 4.470 -0.003 0.000 0.235 86 S C 1.107 175.725 174.600 0.029 0.000 0.997 86 S CA 0.672 58.884 58.200 0.021 0.000 0.949 86 S CB 0.067 63.275 63.200 0.015 0.000 0.766 86 S HN 0.519 nan 8.310 nan 0.000 0.517 87 K N 1.537 121.961 120.400 0.040 0.000 2.487 87 K HA 0.216 4.534 4.320 -0.003 0.000 0.192 87 K C -0.141 176.494 176.600 0.058 0.000 1.027 87 K CA -0.087 56.227 56.287 0.044 0.000 1.054 87 K CB -0.443 32.084 32.500 0.045 0.000 0.824 87 K HN 0.383 nan 8.250 nan 0.000 0.510 88 N N 3.173 121.913 118.700 0.067 0.000 2.454 88 N HA -0.054 4.684 4.740 -0.003 0.000 0.254 88 N C 0.284 175.837 175.510 0.073 0.000 1.228 88 N CA 0.219 53.322 53.050 0.088 0.000 0.900 88 N CB 0.390 38.932 38.487 0.090 0.000 1.089 88 N HN 0.326 nan 8.380 nan 0.000 0.449 89 N N 0.025 118.774 118.700 0.082 0.000 2.354 89 N HA 0.100 4.838 4.740 -0.003 0.000 0.246 89 N C 0.866 176.420 175.510 0.073 0.000 1.285 89 N CA -0.366 52.723 53.050 0.066 0.000 0.925 89 N CB 0.738 39.261 38.487 0.060 0.000 1.174 89 N HN 0.412 nan 8.380 nan 0.000 0.478 90 A N 0.855 123.710 122.820 0.058 0.000 1.903 90 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 90 A C 2.430 180.083 177.584 0.115 0.000 1.191 90 A CA 1.805 53.885 52.037 0.071 0.000 0.638 90 A CB -1.261 17.765 19.000 0.043 0.000 0.823 90 A HN 0.867 nan 8.150 nan 0.000 0.451 91 c N -0.989 117.672 118.600 0.102 0.000 2.446 91 c HA -0.063 4.505 4.570 -0.003 0.000 0.277 91 c C 2.617 176.867 174.090 0.266 0.000 1.275 91 c CA 1.047 57.484 56.329 0.180 0.000 1.727 91 c CB -1.420 41.156 42.510 0.109 0.000 2.010 91 c HN 0.695 nan 8.230 nan 0.000 0.486 92 E N 1.192 121.516 120.200 0.207 0.000 2.072 92 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 92 E C 2.388 179.050 176.600 0.104 0.000 0.985 92 E CA 1.254 57.772 56.400 0.196 0.000 0.801 92 E CB -0.253 29.568 29.700 0.201 0.000 0.750 92 E HN 0.663 nan 8.360 nan 0.000 0.452 93 A N 0.864 123.732 122.820 0.080 0.000 1.902 93 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 93 A C 1.960 179.530 177.584 -0.023 0.000 1.181 93 A CA 1.016 53.054 52.037 0.001 0.000 0.623 93 A CB -0.680 18.333 19.000 0.021 0.000 0.818 93 A HN 0.302 nan 8.150 nan 0.000 0.443 94 F N 0.738 120.649 119.950 -0.065 0.000 2.134 94 F HA -0.165 4.360 4.527 -0.003 0.000 0.299 94 F C 1.989 177.696 175.800 -0.155 0.000 1.097 94 F CA 1.428 59.377 58.000 -0.085 0.000 1.264 94 F CB -0.030 38.946 39.000 -0.040 0.000 1.001 94 F HN 0.135 nan 8.300 nan 0.000 0.479 95 I N -0.612 120.010 120.570 0.086 0.000 2.252 95 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 95 I C 2.908 178.883 176.117 -0.236 0.000 1.102 95 I CA 1.129 62.356 61.300 -0.121 0.000 1.385 95 I CB -2.018 35.874 38.000 -0.178 0.000 1.064 95 I HN 0.347 nan 8.210 nan 0.000 0.414 96 c N 1.740 120.074 118.600 -0.443 0.000 2.413 96 c HA -0.174 4.394 4.570 -0.003 0.000 0.276 96 c C 2.758 176.565 174.090 -0.472 0.000 1.248 96 c CA 1.103 56.897 56.329 -0.892 0.000 1.742 96 c CB -1.197 40.777 42.510 -0.893 0.000 2.017 96 c HN 0.507 nan 8.230 nan 0.000 0.481 97 N N 0.073 118.573 118.700 -0.335 0.000 2.120 97 N HA -0.113 4.625 4.740 -0.003 0.000 0.188 97 N C 1.739 177.100 175.510 -0.247 0.000 1.024 97 N CA 1.827 54.707 53.050 -0.283 0.000 0.852 97 N CB -0.632 37.662 38.487 -0.322 0.000 1.003 97 N HN 0.584 nan 8.380 nan 0.000 0.424 98 c N 1.173 119.631 118.600 -0.237 0.000 2.413 98 c HA -0.104 4.464 4.570 -0.003 0.000 0.276 98 c C 2.304 176.377 174.090 -0.028 0.000 1.236 98 c CA 0.450 56.706 56.329 -0.122 0.000 1.735 98 c CB -0.885 41.611 42.510 -0.023 0.000 2.031 98 c HN 0.424 nan 8.230 nan 0.000 0.474 99 D N 0.002 120.355 120.400 -0.080 0.000 2.117 99 D HA -0.125 4.513 4.640 -0.003 0.000 0.197 99 D C 2.295 178.605 176.300 0.017 0.000 0.987 99 D CA 1.003 54.942 54.000 -0.101 0.000 0.829 99 D CB -0.509 40.240 40.800 -0.084 0.000 0.961 99 D HN 0.491 nan 8.370 nan 0.000 0.460 100 R N 0.572 121.011 120.500 -0.103 0.000 2.073 100 R HA -0.111 4.227 4.340 -0.003 0.000 0.234 100 R C 1.716 177.951 176.300 -0.107 0.000 1.134 100 R CA 1.254 57.295 56.100 -0.098 0.000 0.952 100 R CB -0.005 30.218 30.300 -0.129 0.000 0.850 100 R HN 0.066 nan 8.270 nan 0.000 0.433 101 N N 0.641 119.264 118.700 -0.129 0.000 2.149 101 N HA -0.165 4.573 4.740 -0.003 0.000 0.188 101 N C 1.570 176.949 175.510 -0.218 0.000 1.019 101 N CA 1.598 54.561 53.050 -0.146 0.000 0.857 101 N CB -0.368 38.036 38.487 -0.138 0.000 0.997 101 N HN 0.362 nan 8.380 nan 0.000 0.426 102 A N 0.923 123.585 122.820 -0.264 0.000 1.873 102 A HA 0.106 4.424 4.320 -0.003 0.000 0.215 102 A C 2.386 179.408 177.584 -0.936 0.000 1.186 102 A CA 1.757 53.407 52.037 -0.646 0.000 0.616 102 A CB -0.850 17.805 19.000 -0.575 0.000 0.823 102 A HN 0.297 nan 8.150 nan 0.000 0.442 103 A N 0.125 122.712 122.820 -0.388 0.000 1.883 103 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 103 A C 2.131 179.629 177.584 -0.144 0.000 1.186 103 A CA 1.662 53.582 52.037 -0.195 0.000 0.624 103 A CB -0.661 18.314 19.000 -0.043 0.000 0.822 103 A HN 0.508 nan 8.150 nan 0.000 0.444 104 I N -1.084 119.401 120.570 -0.142 0.000 2.179 104 I HA -0.290 3.878 4.170 -0.003 0.000 0.242 104 I C 2.708 178.770 176.117 -0.092 0.000 1.088 104 I CA 1.232 62.481 61.300 -0.085 0.000 1.357 104 I CB -0.543 37.411 38.000 -0.076 0.000 1.051 104 I HN 0.553 nan 8.210 nan 0.000 0.409 105 c N 1.127 119.619 118.600 -0.180 0.000 2.413 105 c HA -0.234 4.334 4.570 -0.003 0.000 0.276 105 c C 2.840 176.921 174.090 -0.015 0.000 1.236 105 c CA 0.853 57.100 56.329 -0.138 0.000 1.735 105 c CB -1.093 41.281 42.510 -0.226 0.000 2.031 105 c HN 0.428 nan 8.230 nan 0.000 0.474 106 F N 2.267 122.175 119.950 -0.070 0.000 2.126 106 F HA -0.092 4.433 4.527 -0.003 0.000 0.299 106 F C 2.889 178.645 175.800 -0.074 0.000 1.096 106 F CA 1.744 59.683 58.000 -0.101 0.000 1.255 106 F CB -1.561 37.337 39.000 -0.171 0.000 0.997 106 F HN 0.388 nan 8.300 nan 0.000 0.479 107 S N -0.571 115.209 115.700 0.134 0.000 2.537 107 S HA -0.131 4.337 4.470 -0.003 0.000 0.240 107 S C 1.483 176.112 174.600 0.048 0.000 0.981 107 S CA 0.910 59.152 58.200 0.069 0.000 0.948 107 S CB -0.500 62.726 63.200 0.042 0.000 0.759 107 S HN 0.461 nan 8.310 nan 0.000 0.531 108 K N 0.434 120.863 120.400 0.049 0.000 2.380 108 K HA 0.451 4.769 4.320 -0.003 0.000 0.198 108 K C 0.442 177.068 176.600 0.044 0.000 1.070 108 K CA 0.359 56.667 56.287 0.035 0.000 1.040 108 K CB 0.741 33.252 32.500 0.019 0.000 0.903 108 K HN 0.385 nan 8.250 nan 0.000 0.549 109 A N 2.614 125.471 122.820 0.062 0.000 2.310 109 A HA 0.461 4.778 4.320 -0.003 0.000 0.299 109 A C -2.440 175.180 177.584 0.059 0.000 1.147 109 A CA -1.402 50.671 52.037 0.061 0.000 0.818 109 A CB 0.107 19.151 19.000 0.074 0.000 1.096 109 A HN -0.078 nan 8.150 nan 0.000 0.495 110 P HA 0.176 nan 4.420 nan 0.000 0.272 110 P C -1.171 176.189 177.300 0.100 0.000 1.230 110 P CA 0.235 63.384 63.100 0.081 0.000 0.788 110 P CB 0.216 31.957 31.700 0.068 0.000 0.949 111 Y N 1.709 122.017 120.300 0.013 0.000 2.587 111 Y HA 0.278 4.826 4.550 -0.003 0.000 0.328 111 Y C -0.231 175.737 175.900 0.113 0.000 0.980 111 Y CA -0.683 57.430 58.100 0.022 0.000 1.272 111 Y CB 0.159 38.603 38.460 -0.026 0.000 1.094 111 Y HN 0.230 nan 8.280 nan 0.000 0.503 112 N N 7.087 125.703 118.700 -0.141 0.000 2.415 112 N HA 0.052 4.790 4.740 -0.003 0.000 0.250 112 N C 0.604 175.917 175.510 -0.328 0.000 1.127 112 N CA -0.017 52.925 53.050 -0.180 0.000 0.945 112 N CB 1.156 39.505 38.487 -0.229 0.000 1.196 112 N HN 0.747 nan 8.380 nan 0.000 0.499 113 K N 1.104 121.420 120.400 -0.140 0.000 2.362 113 K HA -0.172 4.146 4.320 -0.003 0.000 0.202 113 K C 1.463 177.977 176.600 -0.145 0.000 1.045 113 K CA 0.927 57.201 56.287 -0.021 0.000 0.936 113 K CB 0.225 32.794 32.500 0.116 0.000 0.747 113 K HN 0.592 nan 8.250 nan 0.000 0.467 114 E N 0.381 120.402 120.200 -0.298 0.000 2.482 114 E HA -0.159 4.189 4.350 -0.003 0.000 0.196 114 E C 0.735 177.124 176.600 -0.350 0.000 1.047 114 E CA 1.011 57.216 56.400 -0.325 0.000 0.869 114 E CB 0.008 29.476 29.700 -0.387 0.000 0.836 114 E HN 0.455 nan 8.360 nan 0.000 0.520 115 H N 0.866 119.697 119.070 -0.399 0.000 2.586 115 H HA 0.250 4.804 4.556 -0.003 0.000 0.273 115 H C 0.198 175.102 175.328 -0.707 0.000 0.997 115 H CA -0.198 55.462 56.048 -0.647 0.000 1.177 115 H CB 0.320 29.472 29.762 -1.017 0.000 1.471 115 H HN 0.102 nan 8.280 nan 0.000 0.538 116 K N 1.699 121.919 120.400 -0.299 0.000 2.416 116 K HA -0.034 4.284 4.320 -0.003 0.000 0.283 116 K C -0.171 176.415 176.600 -0.023 0.000 1.037 116 K CA 0.067 56.329 56.287 -0.042 0.000 0.995 116 K CB 0.083 32.681 32.500 0.163 0.000 0.938 116 K HN 0.279 nan 8.250 nan 0.000 0.475 117 N N 1.804 120.511 118.700 0.012 0.000 2.725 117 N HA -0.238 4.500 4.740 -0.003 0.000 0.251 117 N C -0.674 174.835 175.510 -0.002 0.000 1.031 117 N CA 0.143 53.203 53.050 0.017 0.000 0.720 117 N CB -0.837 37.670 38.487 0.034 0.000 0.930 117 N HN 0.399 nan 8.380 nan 0.000 0.543 118 L N 0.732 121.935 121.223 -0.034 0.000 2.485 118 L HA 0.107 4.445 4.340 -0.003 0.000 0.275 118 L C 0.552 177.453 176.870 0.052 0.000 1.207 118 L CA 0.214 55.055 54.840 0.001 0.000 0.855 118 L CB 0.565 42.591 42.059 -0.055 0.000 1.114 118 L HN 0.083 nan 8.230 nan 0.000 0.485 119 D N 2.211 122.693 120.400 0.136 0.000 2.455 119 D HA -0.011 4.627 4.640 -0.003 0.000 0.234 119 D C 1.329 177.650 176.300 0.035 0.000 1.224 119 D CA 0.638 54.683 54.000 0.076 0.000 0.999 119 D CB 0.512 41.353 40.800 0.068 0.000 1.072 119 D HN 0.760 nan 8.370 nan 0.000 0.514 120 T N 0.974 115.525 114.554 -0.004 0.000 2.849 120 T HA -0.243 4.105 4.350 -0.003 0.000 0.270 120 T C 1.730 176.385 174.700 -0.075 0.000 1.066 120 T CA 0.941 63.018 62.100 -0.037 0.000 1.130 120 T CB -0.005 68.826 68.868 -0.061 0.000 0.864 120 T HN 0.126 nan 8.240 nan 0.000 0.481 121 K N 1.235 121.581 120.400 -0.090 0.000 2.283 121 K HA 0.084 4.402 4.320 -0.003 0.000 0.202 121 K C 2.063 178.563 176.600 -0.168 0.000 1.048 121 K CA 1.163 57.386 56.287 -0.107 0.000 0.948 121 K CB -0.031 32.415 32.500 -0.090 0.000 0.742 121 K HN 0.495 nan 8.250 nan 0.000 0.458 122 K N -2.002 118.225 120.400 -0.288 0.000 2.387 122 K HA 0.093 4.411 4.320 -0.003 0.000 0.197 122 K C 0.642 176.924 176.600 -0.530 0.000 1.127 122 K CA 0.325 56.319 56.287 -0.489 0.000 0.950 122 K CB 0.407 32.424 32.500 -0.805 0.000 1.017 122 K HN 0.034 nan 8.250 nan 0.000 0.519 123 Y N -0.182 120.095 120.300 -0.038 0.000 2.507 123 Y HA 0.216 4.763 4.550 -0.004 0.000 0.254 123 Y C 0.705 176.573 175.900 -0.053 0.000 1.171 123 Y CA -0.872 57.203 58.100 -0.042 0.000 1.238 123 Y CB 0.115 38.546 38.460 -0.048 0.000 1.148 123 Y HN -0.046 nan 8.280 nan 0.000 0.525 124 c N 0.000 118.615 118.600 0.025 0.000 2.653 124 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 124 c CA 0.000 56.324 56.329 -0.009 0.000 1.963 124 c CB 0.000 42.469 42.510 -0.068 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568