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 2b03_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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 51.970 52.037 -0.111 0.000 0.836 1 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 2 L N 1.138 122.502 121.223 0.235 0.000 2.034 2 L HA -0.173 4.169 4.340 0.002 0.000 0.217 2 L C 2.458 179.438 176.870 0.184 0.000 1.077 2 L CA 3.633 58.606 54.840 0.221 0.000 0.769 2 L CB -0.568 41.518 42.059 0.046 0.000 0.890 2 L HN 0.995 nan 8.230 nan 0.000 0.435 3 W N -0.619 120.725 121.300 0.073 0.000 2.402 3 W HA -0.169 4.492 4.660 0.001 0.000 0.286 3 W C 1.827 178.395 176.519 0.082 0.000 1.221 3 W CA 0.976 58.347 57.345 0.043 0.000 1.257 3 W CB -1.291 28.178 29.460 0.015 0.000 1.120 3 W HN 0.369 nan 8.180 nan 0.000 0.551 4 Q N -0.232 119.081 119.800 -0.813 0.000 2.172 4 Q HA -0.143 4.199 4.340 0.002 0.000 0.200 4 Q C 2.183 178.089 176.000 -0.155 0.000 0.964 4 Q CA 1.469 56.830 55.803 -0.737 0.000 0.855 4 Q CB -0.631 27.466 28.738 -1.069 0.000 0.918 4 Q HN 0.178 nan 8.270 nan 0.000 0.444 5 F N 1.920 121.778 119.950 -0.152 0.000 2.146 5 F HA -0.112 4.417 4.527 0.002 0.000 0.298 5 F C 2.070 177.854 175.800 -0.026 0.000 1.096 5 F CA 1.327 59.322 58.000 -0.009 0.000 1.275 5 F CB -0.095 38.990 39.000 0.142 0.000 1.008 5 F HN -0.127 nan 8.300 nan 0.000 0.480 6 R N -0.571 119.908 120.500 -0.034 0.000 2.083 6 R HA -0.181 4.160 4.340 0.002 0.000 0.237 6 R C 2.600 178.840 176.300 -0.099 0.000 1.137 6 R CA 1.644 57.655 56.100 -0.149 0.000 0.951 6 R CB -1.023 29.240 30.300 -0.062 0.000 0.851 6 R HN 0.320 nan 8.270 nan 0.000 0.434 7 S N 0.745 116.452 115.700 0.011 0.000 2.370 7 S HA -0.180 4.291 4.470 0.002 0.000 0.226 7 S C 1.938 176.588 174.600 0.082 0.000 1.033 7 S CA 1.309 59.569 58.200 0.100 0.000 1.011 7 S CB -0.081 63.256 63.200 0.229 0.000 0.852 7 S HN 0.292 nan 8.310 nan 0.000 0.457 8 M N 0.277 119.849 119.600 -0.048 0.000 2.279 8 M HA -0.004 4.477 4.480 0.002 0.000 0.264 8 M C 1.595 177.852 176.300 -0.072 0.000 1.062 8 M CA 1.376 56.592 55.300 -0.140 0.000 1.099 8 M CB -0.198 32.213 32.600 -0.316 0.000 1.394 8 M HN 0.426 nan 8.290 nan 0.000 0.426 9 I N -0.432 120.058 120.570 -0.134 0.000 2.333 9 I HA -0.244 3.928 4.170 0.002 0.000 0.246 9 I C 2.191 178.272 176.117 -0.059 0.000 1.106 9 I CA 0.950 62.175 61.300 -0.125 0.000 1.411 9 I CB -0.375 37.472 38.000 -0.256 0.000 1.082 9 I HN 0.199 nan 8.210 nan 0.000 0.420 10 K N 0.142 120.516 120.400 -0.044 0.000 2.147 10 K HA -0.231 4.090 4.320 0.002 0.000 0.205 10 K C 2.324 178.941 176.600 0.028 0.000 1.049 10 K CA 1.565 57.851 56.287 -0.001 0.000 0.936 10 K CB -0.377 32.142 32.500 0.032 0.000 0.722 10 K HN 0.456 nan 8.250 nan 0.000 0.446 11 c N 0.705 119.337 118.600 0.052 0.000 2.413 11 c HA -0.087 4.485 4.570 0.002 0.000 0.277 11 c C 2.758 176.875 174.090 0.046 0.000 1.228 11 c CA 1.500 57.873 56.329 0.073 0.000 1.731 11 c CB -0.815 41.775 42.510 0.133 0.000 2.042 11 c HN 0.513 nan 8.230 nan 0.000 0.468 12 A N -0.579 122.260 122.820 0.031 0.000 2.119 12 A HA 0.328 4.649 4.320 0.002 0.000 0.216 12 A C 0.968 178.560 177.584 0.014 0.000 1.152 12 A CA 1.006 53.056 52.037 0.021 0.000 0.708 12 A CB -0.359 18.650 19.000 0.014 0.000 0.805 12 A HN 0.703 nan 8.150 nan 0.000 0.460 13 I N -1.003 119.571 120.570 0.006 0.000 2.719 13 I HA 0.191 4.363 4.170 0.002 0.000 0.275 13 I C -2.304 173.807 176.117 -0.010 0.000 1.228 13 I CA -1.574 59.722 61.300 -0.007 0.000 1.035 13 I CB 1.902 39.888 38.000 -0.023 0.000 1.286 13 I HN -0.070 nan 8.210 nan 0.000 0.531 14 P HA -0.211 nan 4.420 nan 0.000 0.214 14 P C 1.378 178.680 177.300 0.004 0.000 1.164 14 P CA 1.423 64.529 63.100 0.010 0.000 0.942 14 P CB 0.122 31.827 31.700 0.009 0.000 0.791 15 G N -1.116 107.676 108.800 -0.012 0.000 3.325 15 G HA2 0.061 4.023 3.960 0.002 0.000 0.242 15 G HA3 0.061 4.023 3.960 0.002 0.000 0.242 15 G C 0.927 175.799 174.900 -0.046 0.000 1.120 15 G CA 0.357 45.443 45.100 -0.023 0.000 1.778 15 G HN 0.273 nan 8.290 nan 0.000 0.610 16 S N -0.876 114.804 115.700 -0.033 0.000 2.559 16 S HA 0.014 4.486 4.470 0.002 0.000 0.226 16 S C 1.816 176.389 174.600 -0.045 0.000 1.030 16 S CA -0.006 58.146 58.200 -0.081 0.000 0.956 16 S CB -0.281 62.853 63.200 -0.110 0.000 0.900 16 S HN 0.611 nan 8.310 nan 0.000 0.510 17 H N 3.841 122.861 119.070 -0.084 0.000 2.292 17 H HA -0.054 4.503 4.556 0.002 0.000 0.292 17 H C -1.112 174.172 175.328 -0.074 0.000 1.100 17 H CA 2.642 58.649 56.048 -0.068 0.000 1.238 17 H CB -1.281 28.457 29.762 -0.040 0.000 1.355 17 H HN 0.401 nan 8.280 nan 0.000 0.484 18 P HA -0.079 nan 4.420 nan 0.000 0.231 18 P C 1.136 178.441 177.300 0.008 0.000 1.158 18 P CA 0.868 64.040 63.100 0.120 0.000 0.763 18 P CB -0.170 31.559 31.700 0.049 0.000 0.805 19 L N -2.396 118.785 121.223 -0.070 0.000 2.585 19 L HA 0.230 4.572 4.340 0.002 0.000 0.226 19 L C 2.156 178.960 176.870 -0.111 0.000 1.113 19 L CA 0.690 55.463 54.840 -0.111 0.000 0.876 19 L CB -0.647 41.274 42.059 -0.229 0.000 1.072 19 L HN -0.189 nan 8.230 nan 0.000 0.468 20 M N -0.559 118.953 119.600 -0.146 0.000 2.561 20 M HA 0.057 4.538 4.480 0.002 0.000 0.238 20 M C 0.563 176.781 176.300 -0.137 0.000 1.131 20 M CA 0.081 55.279 55.300 -0.171 0.000 1.046 20 M CB -0.651 31.808 32.600 -0.235 0.000 1.532 20 M HN 0.083 nan 8.290 nan 0.000 0.497 21 D N -0.692 119.662 120.400 -0.077 0.000 2.261 21 D HA -0.160 4.481 4.640 0.002 0.000 0.233 21 D C 0.718 177.009 176.300 -0.015 0.000 1.348 21 D CA 0.757 54.738 54.000 -0.032 0.000 0.886 21 D CB 0.468 41.325 40.800 0.095 0.000 1.227 21 D HN 0.224 nan 8.370 nan 0.000 0.498 22 F N -0.429 119.524 119.950 0.006 0.000 2.323 22 F HA -0.179 4.350 4.527 0.003 0.000 0.301 22 F C 1.387 177.196 175.800 0.016 0.000 1.060 22 F CA 1.052 59.057 58.000 0.009 0.000 1.398 22 F CB -1.084 37.923 39.000 0.012 0.000 1.075 22 F HN 0.381 nan 8.300 nan 0.000 0.540 23 N N 0.719 119.537 118.700 0.197 0.000 2.229 23 N HA 0.029 4.770 4.740 0.002 0.000 0.242 23 N C -0.531 175.044 175.510 0.108 0.000 1.327 23 N CA -0.065 53.069 53.050 0.141 0.000 0.896 23 N CB 0.160 38.730 38.487 0.139 0.000 1.129 23 N HN 0.014 nan 8.380 nan 0.000 0.490 24 N N -3.240 115.530 118.700 0.116 0.000 2.591 24 N HA 0.229 4.970 4.740 0.002 0.000 0.263 24 N C -1.995 173.623 175.510 0.179 0.000 1.308 24 N CA -0.431 52.690 53.050 0.119 0.000 0.837 24 N CB 1.574 40.111 38.487 0.084 0.000 1.548 24 N HN 0.650 nan 8.380 nan 0.000 0.493 25 Y N 0.529 120.853 120.300 0.041 0.000 2.406 25 Y HA 0.490 5.041 4.550 0.003 0.000 0.340 25 Y C 0.699 176.624 175.900 0.042 0.000 0.975 25 Y CA 0.670 58.800 58.100 0.051 0.000 1.056 25 Y CB 1.012 39.503 38.460 0.052 0.000 1.210 25 Y HN 0.904 nan 8.280 nan 0.000 0.448 26 G N 2.638 111.325 108.800 -0.189 0.000 2.566 26 G HA2 -0.322 3.639 3.960 0.002 0.000 0.280 26 G HA3 -0.322 3.639 3.960 0.002 0.000 0.280 26 G C 0.600 175.498 174.900 -0.003 0.000 1.225 26 G CA 0.163 45.196 45.100 -0.111 0.000 0.966 26 G HN 0.925 nan 8.290 nan 0.000 0.560 27 c N -1.320 117.311 118.600 0.052 0.000 3.065 27 c HA 0.515 5.086 4.570 0.002 0.000 0.285 27 c C 1.767 175.712 174.090 -0.240 0.000 1.257 27 c CA 1.086 57.382 56.329 -0.057 0.000 1.691 27 c CB -0.820 41.678 42.510 -0.019 0.000 2.089 27 c HN 0.497 nan 8.230 nan 0.000 0.630 28 Y N -1.670 118.687 120.300 0.095 0.000 2.441 28 Y HA 0.244 4.795 4.550 0.002 0.000 0.266 28 Y C 1.371 177.355 175.900 0.139 0.000 1.093 28 Y CA -0.251 57.915 58.100 0.111 0.000 1.246 28 Y CB -0.029 38.495 38.460 0.107 0.000 1.262 28 Y HN 0.050 nan 8.280 nan 0.000 0.518 29 c N 2.542 121.308 118.600 0.276 0.000 2.428 29 c HA 0.629 5.200 4.570 0.002 0.000 0.362 29 c C 1.158 175.339 174.090 0.152 0.000 1.114 29 c CA 0.663 57.120 56.329 0.213 0.000 1.473 29 c CB -1.688 40.933 42.510 0.186 0.000 2.003 29 c HN 0.769 nan 8.230 nan 0.000 0.526 30 G N 2.839 111.724 108.800 0.141 0.000 2.403 30 G HA2 0.196 4.157 3.960 0.002 0.000 0.223 30 G HA3 0.196 4.157 3.960 0.002 0.000 0.223 30 G C -1.408 173.560 174.900 0.113 0.000 1.287 30 G CA -0.787 44.368 45.100 0.091 0.000 0.982 30 G HN 0.463 nan 8.290 nan 0.000 0.471 31 L N 0.680 121.952 121.223 0.083 0.000 2.332 31 L HA 0.688 5.029 4.340 0.002 0.000 0.269 31 L C 1.610 178.529 176.870 0.080 0.000 1.016 31 L CA 0.255 55.164 54.840 0.114 0.000 0.809 31 L CB 1.176 43.289 42.059 0.089 0.000 1.280 31 L HN 2.065 nan 8.230 nan 0.000 0.447 32 G N 0.884 109.744 108.800 0.100 0.000 4.163 32 G HA2 -0.022 3.939 3.960 0.002 0.000 0.300 32 G HA3 -0.022 3.939 3.960 0.002 0.000 0.300 32 G C 0.476 175.376 174.900 -0.000 0.000 1.488 32 G CA 0.039 45.168 45.100 0.048 0.000 1.052 32 G HN 1.790 nan 8.290 nan 0.000 0.687 33 G N -1.509 107.194 108.800 -0.161 0.000 2.777 33 G HA2 0.483 4.444 3.960 0.002 0.000 0.686 33 G HA3 0.483 4.444 3.960 0.002 0.000 0.686 33 G C -0.027 174.561 174.900 -0.520 0.000 1.177 33 G CA 0.971 45.714 45.100 -0.594 0.000 0.775 33 G HN 2.893 nan 8.290 nan 0.000 0.613 34 S N 0.835 116.096 115.700 -0.732 0.000 2.567 34 S HA 1.012 5.483 4.470 0.002 0.000 0.270 34 S C 1.004 175.532 174.600 -0.119 0.000 1.152 34 S CA 0.566 58.620 58.200 -0.244 0.000 0.835 34 S CB 1.408 64.529 63.200 -0.131 0.000 1.115 34 S HN 3.179 nan 8.310 nan 0.000 0.459 35 G N 1.236 110.075 108.800 0.065 0.000 2.552 35 G HA2 -0.070 3.891 3.960 0.002 0.000 0.265 35 G HA3 -0.070 3.891 3.960 0.002 0.000 0.265 35 G C -0.212 174.846 174.900 0.263 0.000 1.234 35 G CA 0.064 45.236 45.100 0.119 0.000 0.944 35 G HN 1.599 nan 8.290 nan 0.000 0.568 36 T N 3.476 118.155 114.554 0.208 0.000 2.855 36 T HA 0.630 4.981 4.350 0.002 0.000 0.281 36 T C -2.349 172.485 174.700 0.223 0.000 1.007 36 T CA -0.485 61.736 62.100 0.203 0.000 1.009 36 T CB 1.875 70.801 68.868 0.096 0.000 0.983 36 T HN 0.518 nan 8.240 nan 0.000 0.455 37 P HA 0.011 nan 4.420 nan 0.000 0.265 37 P C 1.041 178.377 177.300 0.061 0.000 1.187 37 P CA -0.172 63.025 63.100 0.162 0.000 0.766 37 P CB 0.407 32.129 31.700 0.037 0.000 0.820 38 V N -0.905 119.004 119.914 -0.008 0.000 3.235 38 V HA 0.098 4.220 4.120 0.002 0.000 0.259 38 V C 0.391 176.414 176.094 -0.119 0.000 1.133 38 V CA 1.286 63.494 62.300 -0.154 0.000 1.128 38 V CB -1.010 30.526 31.823 -0.479 0.000 0.757 38 V HN 0.619 nan 8.190 nan 0.000 0.469 39 D N -2.259 118.131 120.400 -0.016 0.000 2.851 39 D HA 0.128 4.770 4.640 0.002 0.000 0.339 39 D C 0.884 177.234 176.300 0.083 0.000 1.347 39 D CA -0.111 53.922 54.000 0.055 0.000 0.888 39 D CB 0.823 41.697 40.800 0.124 0.000 1.431 39 D HN -0.065 nan 8.370 nan 0.000 0.509 40 E N -0.536 119.716 120.200 0.087 0.000 2.058 40 E HA -0.145 4.207 4.350 0.002 0.000 0.194 40 E C 1.889 178.548 176.600 0.097 0.000 0.997 40 E CA 0.876 57.322 56.400 0.076 0.000 0.801 40 E CB 0.009 29.750 29.700 0.068 0.000 0.746 40 E HN 0.429 nan 8.360 nan 0.000 0.450 41 L N 0.906 122.193 121.223 0.107 0.000 2.012 41 L HA -0.223 4.118 4.340 0.002 0.000 0.210 41 L C 2.305 179.250 176.870 0.125 0.000 1.073 41 L CA 1.891 56.775 54.840 0.074 0.000 0.748 41 L CB -0.331 41.645 42.059 -0.138 0.000 0.891 41 L HN 0.224 nan 8.230 nan 0.000 0.431 42 D N -0.326 120.189 120.400 0.191 0.000 2.178 42 D HA -0.233 4.408 4.640 0.002 0.000 0.201 42 D C 2.263 178.665 176.300 0.170 0.000 0.980 42 D CA 0.979 55.127 54.000 0.245 0.000 0.842 42 D CB 0.043 41.000 40.800 0.261 0.000 0.948 42 D HN 0.136 nan 8.370 nan 0.000 0.472 43 R N -0.587 119.974 120.500 0.102 0.000 2.115 43 R HA -0.078 4.264 4.340 0.002 0.000 0.230 43 R C 2.246 178.566 176.300 0.033 0.000 1.111 43 R CA 1.221 57.336 56.100 0.025 0.000 0.976 43 R CB -0.400 29.907 30.300 0.012 0.000 0.870 43 R HN 0.238 nan 8.270 nan 0.000 0.445 44 c N -0.296 118.365 118.600 0.102 0.000 2.413 44 c HA -0.165 4.407 4.570 0.002 0.000 0.276 44 c C 2.873 177.042 174.090 0.131 0.000 1.236 44 c CA 0.623 57.006 56.329 0.090 0.000 1.735 44 c CB -0.977 41.641 42.510 0.180 0.000 2.031 44 c HN 0.678 nan 8.230 nan 0.000 0.474 45 c N 0.157 118.925 118.600 0.279 0.000 2.425 45 c HA -0.127 4.444 4.570 0.002 0.000 0.277 45 c C 2.664 176.856 174.090 0.170 0.000 1.280 45 c CA 1.216 57.724 56.329 0.298 0.000 1.744 45 c CB -1.485 41.233 42.510 0.347 0.000 1.989 45 c HN 0.682 nan 8.230 nan 0.000 0.491 46 E N 0.686 120.890 120.200 0.007 0.000 2.077 46 E HA -0.194 4.157 4.350 0.002 0.000 0.193 46 E C 1.939 178.445 176.600 -0.157 0.000 0.989 46 E CA 1.648 57.869 56.400 -0.299 0.000 0.800 46 E CB -0.110 29.191 29.700 -0.666 0.000 0.746 46 E HN 0.579 nan 8.360 nan 0.000 0.452 47 T N 0.411 114.913 114.554 -0.088 0.000 2.746 47 T HA -0.196 4.155 4.350 0.002 0.000 0.267 47 T C 1.662 176.324 174.700 -0.064 0.000 1.039 47 T CA 1.384 63.439 62.100 -0.074 0.000 1.142 47 T CB -0.477 68.353 68.868 -0.063 0.000 0.866 47 T HN 0.361 nan 8.240 nan 0.000 0.444 48 H N 0.912 119.891 119.070 -0.151 0.000 2.387 48 H HA -0.110 4.448 4.556 0.002 0.000 0.299 48 H C 2.168 177.315 175.328 -0.302 0.000 1.090 48 H CA 1.869 57.769 56.048 -0.246 0.000 1.332 48 H CB -0.204 29.406 29.762 -0.253 0.000 1.386 48 H HN 0.356 nan 8.280 nan 0.000 0.516 49 D N -0.165 120.174 120.400 -0.102 0.000 2.117 49 D HA -0.122 4.519 4.640 0.002 0.000 0.198 49 D C 1.870 178.125 176.300 -0.075 0.000 0.982 49 D CA 1.396 55.343 54.000 -0.089 0.000 0.828 49 D CB -0.252 40.610 40.800 0.104 0.000 0.967 49 D HN 0.471 nan 8.370 nan 0.000 0.464 50 N N -0.953 117.707 118.700 -0.067 0.000 2.244 50 N HA -0.132 4.610 4.740 0.002 0.000 0.183 50 N C 1.790 177.294 175.510 -0.010 0.000 1.016 50 N CA 0.673 53.703 53.050 -0.033 0.000 0.866 50 N CB -0.099 38.361 38.487 -0.045 0.000 0.980 50 N HN 0.246 nan 8.380 nan 0.000 0.430 51 c N 0.266 118.832 118.600 -0.055 0.000 2.432 51 c HA -0.119 4.453 4.570 0.002 0.000 0.277 51 c C 2.283 176.479 174.090 0.177 0.000 1.249 51 c CA 0.606 56.949 56.329 0.022 0.000 1.725 51 c CB -1.299 41.123 42.510 -0.146 0.000 2.028 51 c HN 0.442 nan 8.230 nan 0.000 0.477 52 Y N 0.984 121.130 120.300 -0.258 0.000 2.224 52 Y HA -0.093 4.458 4.550 0.002 0.000 0.289 52 Y C 2.729 178.513 175.900 -0.192 0.000 1.146 52 Y CA 1.655 59.570 58.100 -0.308 0.000 1.182 52 Y CB -0.935 37.236 38.460 -0.481 0.000 0.983 52 Y HN 0.373 nan 8.280 nan 0.000 0.524 53 R N 0.247 120.773 120.500 0.043 0.000 2.091 53 R HA -0.171 4.170 4.340 0.002 0.000 0.238 53 R C 1.671 177.966 176.300 -0.009 0.000 1.136 53 R CA 1.830 57.937 56.100 0.012 0.000 0.959 53 R CB -0.159 30.153 30.300 0.021 0.000 0.856 53 R HN 0.262 nan 8.270 nan 0.000 0.437 54 D N -0.012 120.401 120.400 0.022 0.000 2.144 54 D HA -0.124 4.518 4.640 0.002 0.000 0.199 54 D C 1.670 177.830 176.300 -0.234 0.000 0.984 54 D CA 1.359 55.345 54.000 -0.022 0.000 0.834 54 D CB -0.186 40.699 40.800 0.142 0.000 0.955 54 D HN 0.353 nan 8.370 nan 0.000 0.465 55 A N 1.211 123.864 122.820 -0.279 0.000 1.877 55 A HA -0.200 4.122 4.320 0.002 0.000 0.216 55 A C 2.037 179.581 177.584 -0.066 0.000 1.186 55 A CA 1.436 53.203 52.037 -0.450 0.000 0.620 55 A CB -0.402 18.438 19.000 -0.266 0.000 0.822 55 A HN 0.149 nan 8.150 nan 0.000 0.443 56 K N -0.145 120.248 120.400 -0.012 0.000 2.280 56 K HA -0.093 4.229 4.320 0.002 0.000 0.202 56 K C 1.401 178.012 176.600 0.019 0.000 1.047 56 K CA 1.425 57.770 56.287 0.098 0.000 0.942 56 K CB -0.265 32.252 32.500 0.027 0.000 0.739 56 K HN 0.612 nan 8.250 nan 0.000 0.457 57 N N 0.251 118.922 118.700 -0.050 0.000 2.424 57 N HA 0.039 4.781 4.740 0.002 0.000 0.178 57 N C -0.372 175.082 175.510 -0.092 0.000 1.060 57 N CA -0.209 52.805 53.050 -0.061 0.000 0.901 57 N CB 0.179 38.632 38.487 -0.056 0.000 0.979 57 N HN 0.022 nan 8.380 nan 0.000 0.451 58 L N 2.529 123.663 121.223 -0.147 0.000 2.534 58 L HA -0.029 4.312 4.340 0.002 0.000 0.271 58 L C 1.120 177.915 176.870 -0.125 0.000 1.178 58 L CA -0.337 54.404 54.840 -0.165 0.000 0.907 58 L CB 0.469 42.379 42.059 -0.248 0.000 1.164 58 L HN 0.280 nan 8.230 nan 0.000 0.482 59 D N 0.758 121.099 120.400 -0.097 0.000 2.309 59 D HA -0.150 4.491 4.640 0.002 0.000 0.212 59 D C 1.426 177.668 176.300 -0.098 0.000 0.968 59 D CA 1.228 55.179 54.000 -0.082 0.000 0.882 59 D CB 0.024 40.788 40.800 -0.061 0.000 0.918 59 D HN 0.607 nan 8.370 nan 0.000 0.503 60 S N -0.741 114.891 115.700 -0.113 0.000 2.593 60 S HA 0.144 4.615 4.470 0.002 0.000 0.217 60 S C 0.811 175.306 174.600 -0.175 0.000 0.966 60 S CA -0.577 57.552 58.200 -0.119 0.000 0.914 60 S CB -0.269 62.873 63.200 -0.097 0.000 0.776 60 S HN 0.242 nan 8.310 nan 0.000 0.523 61 c N 2.077 120.538 118.600 -0.230 0.000 2.507 61 c HA 0.821 5.392 4.570 0.002 0.000 0.319 61 c C -0.154 173.675 174.090 -0.434 0.000 1.208 61 c CA -0.970 55.116 56.329 -0.405 0.000 1.619 61 c CB 1.484 43.686 42.510 -0.514 0.000 2.230 61 c HN 0.281 nan 8.230 nan 0.000 0.492 62 K N 2.314 122.374 120.400 -0.567 0.000 2.565 62 K HA 0.570 4.891 4.320 0.002 0.000 0.249 62 K C -1.765 174.542 176.600 -0.489 0.000 0.958 62 K CA -0.230 55.835 56.287 -0.369 0.000 0.806 62 K CB 0.998 33.384 32.500 -0.189 0.000 1.194 62 K HN 0.637 nan 8.250 nan 0.000 0.434 63 F N 2.419 122.334 119.950 -0.057 0.000 2.470 63 F HA 0.399 4.927 4.527 0.002 0.000 0.329 63 F C 0.720 176.507 175.800 -0.022 0.000 1.072 63 F CA -1.268 56.703 58.000 -0.048 0.000 0.989 63 F CB 0.776 39.729 39.000 -0.079 0.000 1.193 63 F HN 0.278 nan 8.300 nan 0.000 0.481 64 L N 3.513 124.842 121.223 0.178 0.000 2.601 64 L HA 0.084 4.426 4.340 0.002 0.000 0.277 64 L C 0.773 177.713 176.870 0.117 0.000 1.219 64 L CA 0.204 55.112 54.840 0.113 0.000 0.915 64 L CB -0.044 42.077 42.059 0.103 0.000 1.160 64 L HN 0.687 nan 8.230 nan 0.000 0.494 65 V N 1.821 121.786 119.914 0.085 0.000 4.253 65 V HA -0.337 3.784 4.120 0.002 0.000 0.233 65 V C 0.479 176.626 176.094 0.089 0.000 0.511 65 V CA 0.968 63.314 62.300 0.076 0.000 0.872 65 V CB -2.696 29.169 31.823 0.071 0.000 0.899 65 V HN 1.078 nan 8.190 nan 0.000 1.196 66 D N -0.901 119.567 120.400 0.114 0.000 2.737 66 D HA -0.214 4.427 4.640 0.002 0.000 0.233 66 D C 0.142 176.488 176.300 0.078 0.000 1.155 66 D CA 1.710 55.788 54.000 0.130 0.000 0.667 66 D CB -0.987 39.865 40.800 0.087 0.000 1.060 66 D HN 1.064 nan 8.370 nan 0.000 0.427 67 N N -0.057 118.687 118.700 0.073 0.000 2.569 67 N HA 0.280 5.021 4.740 0.002 0.000 0.254 67 N C -1.992 173.424 175.510 -0.156 0.000 1.004 67 N CA -2.134 50.920 53.050 0.007 0.000 0.904 67 N CB 1.646 40.199 38.487 0.109 0.000 1.165 67 N HN -0.262 nan 8.380 nan 0.000 0.513 68 P HA -0.117 nan 4.420 nan 0.000 0.218 68 P C 0.553 177.482 177.300 -0.619 0.000 1.146 68 P CA 1.069 63.451 63.100 -1.197 0.000 0.813 68 P CB 0.016 30.578 31.700 -1.896 0.000 0.778 69 Y N -0.279 119.917 120.300 -0.174 0.000 2.569 69 Y HA -0.128 4.423 4.550 0.002 0.000 0.293 69 Y C 2.263 178.185 175.900 0.035 0.000 1.144 69 Y CA 1.527 59.662 58.100 0.057 0.000 1.321 69 Y CB -1.548 37.019 38.460 0.178 0.000 0.982 69 Y HN 0.123 nan 8.280 nan 0.000 0.558 70 T N -3.129 111.519 114.554 0.156 0.000 3.081 70 T HA -0.013 4.338 4.350 0.002 0.000 0.255 70 T C 0.658 175.436 174.700 0.131 0.000 1.113 70 T CA 0.085 62.277 62.100 0.153 0.000 1.082 70 T CB -0.150 68.803 68.868 0.142 0.000 0.939 70 T HN 0.041 nan 8.240 nan 0.000 0.506 71 E N 2.552 122.814 120.200 0.103 0.000 2.104 71 E HA 0.299 4.651 4.350 0.002 0.000 0.278 71 E C -0.732 175.893 176.600 0.042 0.000 1.127 71 E CA -0.130 56.353 56.400 0.138 0.000 0.897 71 E CB 0.146 29.994 29.700 0.248 0.000 1.043 71 E HN 0.268 nan 8.360 nan 0.000 0.410 72 S N 4.284 120.001 115.700 0.027 0.000 2.565 72 S HA 0.390 4.861 4.470 0.002 0.000 0.274 72 S C -0.682 173.886 174.600 -0.054 0.000 1.309 72 S CA -0.475 57.658 58.200 -0.111 0.000 1.043 72 S CB 0.103 63.332 63.200 0.047 0.000 0.939 72 S HN 0.507 nan 8.310 nan 0.000 0.504 73 Y N -0.498 119.835 120.300 0.054 0.000 2.790 73 Y HA 0.822 5.373 4.550 0.001 0.000 0.323 73 Y C -0.209 175.748 175.900 0.096 0.000 1.230 73 Y CA -1.761 56.381 58.100 0.070 0.000 1.121 73 Y CB 0.577 39.071 38.460 0.056 0.000 1.328 73 Y HN 0.444 nan 8.280 nan 0.000 0.514 74 S N 0.709 116.670 115.700 0.436 0.000 2.454 74 S HA 0.739 5.210 4.470 0.002 0.000 0.306 74 S C -1.577 173.253 174.600 0.383 0.000 1.100 74 S CA -0.406 57.980 58.200 0.310 0.000 1.087 74 S CB 0.069 63.367 63.200 0.162 0.000 1.019 74 S HN 0.904 nan 8.310 nan 0.000 0.480 75 Y N 1.396 121.805 120.300 0.181 0.000 2.609 75 Y HA 0.759 5.310 4.550 0.003 0.000 0.336 75 Y C -0.988 174.961 175.900 0.082 0.000 1.129 75 Y CA -0.893 57.275 58.100 0.114 0.000 1.040 75 Y CB 0.866 39.408 38.460 0.137 0.000 1.310 75 Y HN 0.611 nan 8.280 nan 0.000 0.460 76 S N 1.553 117.165 115.700 -0.147 0.000 2.570 76 S HA 0.688 5.159 4.470 0.002 0.000 0.286 76 S C -1.484 173.113 174.600 -0.005 0.000 1.099 76 S CA -0.728 57.331 58.200 -0.235 0.000 0.913 76 S CB 1.410 64.552 63.200 -0.097 0.000 1.085 76 S HN 1.304 nan 8.310 nan 0.000 0.480 77 c N 1.924 120.511 118.600 -0.022 0.000 2.379 77 c HA 0.833 5.404 4.570 0.002 0.000 0.323 77 c C 1.172 175.287 174.090 0.041 0.000 1.262 77 c CA 0.048 56.429 56.329 0.087 0.000 1.581 77 c CB 0.919 43.514 42.510 0.141 0.000 2.221 77 c HN 1.089 nan 8.230 nan 0.000 0.497 78 S N 2.932 118.659 115.700 0.046 0.000 2.965 78 S HA 0.357 4.828 4.470 0.002 0.000 0.165 78 S C 0.389 175.007 174.600 0.030 0.000 0.735 78 S CA 0.176 58.394 58.200 0.029 0.000 0.985 78 S CB 0.038 63.253 63.200 0.024 0.000 0.675 78 S HN 0.867 nan 8.310 nan 0.000 0.592 79 N N 2.184 120.899 118.700 0.026 0.000 3.044 79 N HA 0.198 4.940 4.740 0.002 0.000 0.254 79 N C -0.346 175.179 175.510 0.026 0.000 1.253 79 N CA 0.821 53.885 53.050 0.023 0.000 0.944 79 N CB 0.652 39.149 38.487 0.017 0.000 1.217 79 N HN 0.802 nan 8.380 nan 0.000 0.498 80 T N -2.472 112.103 114.554 0.035 0.000 6.885 80 T HA -0.293 4.059 4.350 0.002 0.000 0.286 80 T C 0.100 174.822 174.700 0.037 0.000 2.119 80 T CA 1.213 63.335 62.100 0.036 0.000 3.358 80 T CB -1.582 67.300 68.868 0.024 0.000 1.764 80 T HN 0.406 nan 8.240 nan 0.000 1.202 81 E N 0.869 121.093 120.200 0.040 0.000 2.115 81 E HA 0.676 5.028 4.350 0.002 0.000 0.282 81 E C -0.010 176.627 176.600 0.062 0.000 0.987 81 E CA -0.945 55.478 56.400 0.037 0.000 0.797 81 E CB 0.512 30.228 29.700 0.026 0.000 1.086 81 E HN 0.659 nan 8.360 nan 0.000 0.397 82 I N 3.743 124.351 120.570 0.063 0.000 2.365 82 I HA 0.290 4.461 4.170 0.002 0.000 0.291 82 I C -0.049 176.116 176.117 0.079 0.000 1.004 82 I CA -0.311 61.052 61.300 0.104 0.000 1.311 82 I CB 1.679 39.714 38.000 0.059 0.000 1.401 82 I HN 0.393 nan 8.210 nan 0.000 0.491 83 T N 4.908 119.536 114.554 0.124 0.000 2.879 83 T HA 0.282 4.634 4.350 0.002 0.000 0.290 83 T C -0.669 174.091 174.700 0.100 0.000 0.993 83 T CA -0.324 61.821 62.100 0.074 0.000 0.975 83 T CB 0.981 69.879 68.868 0.052 0.000 0.981 83 T HN 0.507 nan 8.240 nan 0.000 0.439 84 c N 4.134 122.755 118.600 0.035 0.000 2.435 84 c HA 0.359 4.931 4.570 0.002 0.000 0.375 84 c C 1.132 175.242 174.090 0.033 0.000 1.281 84 c CA -1.000 55.341 56.329 0.019 0.000 1.963 84 c CB -0.492 41.968 42.510 -0.084 0.000 2.490 84 c HN 0.794 nan 8.230 nan 0.000 0.557 85 N N 1.725 120.464 118.700 0.066 0.000 2.454 85 N HA -0.052 4.690 4.740 0.002 0.000 0.260 85 N C 1.263 176.795 175.510 0.037 0.000 1.218 85 N CA 0.409 53.492 53.050 0.055 0.000 0.904 85 N CB 1.010 39.544 38.487 0.077 0.000 1.065 85 N HN 0.844 nan 8.380 nan 0.000 0.462 86 S N 3.370 119.085 115.700 0.026 0.000 2.507 86 S HA -0.013 4.459 4.470 0.002 0.000 0.235 86 S C 1.183 175.799 174.600 0.026 0.000 0.988 86 S CA 0.562 58.773 58.200 0.019 0.000 0.944 86 S CB 0.096 63.303 63.200 0.013 0.000 0.762 86 S HN 0.486 nan 8.310 nan 0.000 0.526 87 K N 1.676 122.096 120.400 0.035 0.000 2.432 87 K HA 0.205 4.527 4.320 0.002 0.000 0.196 87 K C 0.019 176.648 176.600 0.049 0.000 1.038 87 K CA -0.013 56.297 56.287 0.038 0.000 0.986 87 K CB -0.494 32.029 32.500 0.039 0.000 0.782 87 K HN 0.422 nan 8.250 nan 0.000 0.485 88 N N 3.014 121.751 118.700 0.061 0.000 2.441 88 N HA -0.061 4.681 4.740 0.002 0.000 0.251 88 N C 0.309 175.854 175.510 0.059 0.000 1.242 88 N CA 0.220 53.318 53.050 0.079 0.000 0.898 88 N CB 0.367 38.909 38.487 0.091 0.000 1.100 88 N HN 0.326 nan 8.380 nan 0.000 0.443 89 N N -0.201 118.535 118.700 0.060 0.000 2.354 89 N HA 0.114 4.855 4.740 0.002 0.000 0.246 89 N C 0.866 176.402 175.510 0.044 0.000 1.285 89 N CA -0.417 52.656 53.050 0.038 0.000 0.925 89 N CB 0.731 39.231 38.487 0.021 0.000 1.174 89 N HN 0.424 nan 8.380 nan 0.000 0.478 90 A N 0.800 123.637 122.820 0.029 0.000 1.892 90 A HA -0.215 4.106 4.320 0.002 0.000 0.218 90 A C 2.409 180.038 177.584 0.075 0.000 1.188 90 A CA 1.700 53.763 52.037 0.043 0.000 0.631 90 A CB -1.220 17.790 19.000 0.016 0.000 0.822 90 A HN 0.867 nan 8.150 nan 0.000 0.447 91 c N -0.837 117.783 118.600 0.032 0.000 2.446 91 c HA -0.066 4.505 4.570 0.002 0.000 0.277 91 c C 2.603 176.808 174.090 0.193 0.000 1.275 91 c CA 1.030 57.395 56.329 0.059 0.000 1.727 91 c CB -1.434 40.997 42.510 -0.132 0.000 2.010 91 c HN 0.694 nan 8.230 nan 0.000 0.486 92 E N 1.298 121.590 120.200 0.154 0.000 2.106 92 E HA -0.121 4.231 4.350 0.002 0.000 0.192 92 E C 2.355 179.031 176.600 0.127 0.000 0.984 92 E CA 1.252 57.770 56.400 0.198 0.000 0.806 92 E CB -0.251 29.564 29.700 0.192 0.000 0.750 92 E HN 0.680 nan 8.360 nan 0.000 0.458 93 A N 0.840 123.714 122.820 0.091 0.000 1.930 93 A HA -0.168 4.153 4.320 0.002 0.000 0.217 93 A C 1.931 179.521 177.584 0.009 0.000 1.175 93 A CA 0.888 52.938 52.037 0.021 0.000 0.627 93 A CB -0.611 18.409 19.000 0.033 0.000 0.815 93 A HN 0.295 nan 8.150 nan 0.000 0.443 94 F N 0.710 120.634 119.950 -0.043 0.000 2.146 94 F HA -0.144 4.385 4.527 0.003 0.000 0.298 94 F C 1.983 177.721 175.800 -0.104 0.000 1.096 94 F CA 1.402 59.368 58.000 -0.057 0.000 1.275 94 F CB 0.006 38.996 39.000 -0.017 0.000 1.008 94 F HN 0.127 nan 8.300 nan 0.000 0.480 95 I N -0.514 120.137 120.570 0.136 0.000 2.202 95 I HA -0.301 3.870 4.170 0.002 0.000 0.242 95 I C 2.910 178.917 176.117 -0.183 0.000 1.091 95 I CA 1.148 62.429 61.300 -0.032 0.000 1.368 95 I CB -2.001 35.980 38.000 -0.032 0.000 1.058 95 I HN 0.350 nan 8.210 nan 0.000 0.410 96 c N 1.743 120.102 118.600 -0.402 0.000 2.398 96 c HA -0.247 4.324 4.570 0.002 0.000 0.276 96 c C 2.702 176.517 174.090 -0.458 0.000 1.222 96 c CA 1.813 57.619 56.329 -0.873 0.000 1.746 96 c CB -1.521 40.497 42.510 -0.821 0.000 2.039 96 c HN 0.549 nan 8.230 nan 0.000 0.470 97 N N -0.666 117.838 118.700 -0.327 0.000 2.166 97 N HA -0.128 4.614 4.740 0.002 0.000 0.186 97 N C 1.720 177.067 175.510 -0.271 0.000 1.019 97 N CA 1.924 54.803 53.050 -0.285 0.000 0.856 97 N CB -0.308 37.994 38.487 -0.308 0.000 0.993 97 N HN 0.573 nan 8.380 nan 0.000 0.426 98 c N 0.717 119.143 118.600 -0.289 0.000 2.432 98 c HA -0.087 4.485 4.570 0.002 0.000 0.277 98 c C 2.152 176.192 174.090 -0.084 0.000 1.249 98 c CA 0.619 56.811 56.329 -0.228 0.000 1.725 98 c CB -0.853 41.538 42.510 -0.197 0.000 2.028 98 c HN 0.487 nan 8.230 nan 0.000 0.477 99 D N 0.035 120.392 120.400 -0.071 0.000 2.117 99 D HA -0.128 4.513 4.640 0.002 0.000 0.197 99 D C 2.289 178.641 176.300 0.086 0.000 0.987 99 D CA 1.006 55.009 54.000 0.005 0.000 0.829 99 D CB -0.494 40.331 40.800 0.043 0.000 0.961 99 D HN 0.483 nan 8.370 nan 0.000 0.460 100 R N 0.660 121.113 120.500 -0.078 0.000 2.073 100 R HA -0.081 4.260 4.340 0.002 0.000 0.234 100 R C 1.817 178.060 176.300 -0.095 0.000 1.134 100 R CA 1.574 57.620 56.100 -0.090 0.000 0.952 100 R CB -0.162 30.060 30.300 -0.131 0.000 0.850 100 R HN 0.216 nan 8.270 nan 0.000 0.433 101 N N -0.162 118.465 118.700 -0.121 0.000 2.104 101 N HA -0.187 4.555 4.740 0.002 0.000 0.190 101 N C 1.814 177.207 175.510 -0.194 0.000 1.024 101 N CA 1.093 54.059 53.050 -0.140 0.000 0.853 101 N CB -0.170 38.228 38.487 -0.148 0.000 1.008 101 N HN 0.313 nan 8.380 nan 0.000 0.424 102 A N 1.323 124.016 122.820 -0.212 0.000 1.902 102 A HA -0.037 4.284 4.320 0.002 0.000 0.217 102 A C 2.363 179.431 177.584 -0.861 0.000 1.181 102 A CA 1.689 53.401 52.037 -0.541 0.000 0.623 102 A CB -0.880 17.890 19.000 -0.383 0.000 0.818 102 A HN 0.351 nan 8.150 nan 0.000 0.443 103 A N -0.072 122.536 122.820 -0.353 0.000 1.908 103 A HA -0.119 4.203 4.320 0.002 0.000 0.218 103 A C 2.124 179.636 177.584 -0.120 0.000 1.181 103 A CA 1.636 53.567 52.037 -0.177 0.000 0.627 103 A CB -0.618 18.355 19.000 -0.046 0.000 0.818 103 A HN 0.518 nan 8.150 nan 0.000 0.445 104 I N -1.180 119.311 120.570 -0.131 0.000 2.252 104 I HA -0.260 3.911 4.170 0.002 0.000 0.245 104 I C 2.674 178.747 176.117 -0.073 0.000 1.102 104 I CA 1.082 62.336 61.300 -0.076 0.000 1.385 104 I CB -0.444 37.512 38.000 -0.073 0.000 1.064 104 I HN 0.547 nan 8.210 nan 0.000 0.414 105 c N 0.999 119.508 118.600 -0.152 0.000 2.429 105 c HA -0.209 4.362 4.570 0.002 0.000 0.277 105 c C 2.830 176.936 174.090 0.027 0.000 1.262 105 c CA 0.699 56.965 56.329 -0.104 0.000 1.733 105 c CB -1.036 41.359 42.510 -0.190 0.000 2.010 105 c HN 0.414 nan 8.230 nan 0.000 0.483 106 F N 2.402 122.328 119.950 -0.041 0.000 2.095 106 F HA -0.106 4.422 4.527 0.001 0.000 0.298 106 F C 2.927 178.694 175.800 -0.056 0.000 1.104 106 F CA 1.798 59.757 58.000 -0.067 0.000 1.232 106 F CB -1.573 37.361 39.000 -0.110 0.000 0.987 106 F HN 0.386 nan 8.300 nan 0.000 0.475 107 S N -0.275 115.517 115.700 0.153 0.000 2.442 107 S HA -0.187 4.285 4.470 0.002 0.000 0.236 107 S C 1.652 176.283 174.600 0.051 0.000 1.007 107 S CA 1.170 59.413 58.200 0.071 0.000 0.965 107 S CB -0.549 62.675 63.200 0.039 0.000 0.773 107 S HN 0.473 nan 8.310 nan 0.000 0.504 108 K N 0.900 121.332 120.400 0.053 0.000 2.352 108 K HA 0.428 4.749 4.320 0.002 0.000 0.194 108 K C 0.669 177.300 176.600 0.050 0.000 1.038 108 K CA 0.381 56.692 56.287 0.039 0.000 1.023 108 K CB 0.316 32.830 32.500 0.023 0.000 0.840 108 K HN 0.447 nan 8.250 nan 0.000 0.519 109 A N 2.644 125.508 122.820 0.073 0.000 2.316 109 A HA 0.428 4.749 4.320 0.002 0.000 0.284 109 A C -2.455 175.175 177.584 0.076 0.000 1.115 109 A CA -1.393 50.689 52.037 0.075 0.000 0.812 109 A CB 0.122 19.178 19.000 0.095 0.000 1.064 109 A HN -0.085 nan 8.150 nan 0.000 0.489 110 P HA 0.254 nan 4.420 nan 0.000 0.275 110 P C -1.263 176.119 177.300 0.136 0.000 1.228 110 P CA 0.147 63.306 63.100 0.098 0.000 0.786 110 P CB 0.288 32.036 31.700 0.080 0.000 0.927 111 Y N 2.466 122.785 120.300 0.032 0.000 2.369 111 Y HA 0.323 4.875 4.550 0.003 0.000 0.337 111 Y C -0.339 175.641 175.900 0.134 0.000 0.961 111 Y CA -0.571 57.562 58.100 0.054 0.000 1.186 111 Y CB 0.485 38.943 38.460 -0.005 0.000 1.139 111 Y HN 0.247 nan 8.280 nan 0.000 0.494 112 N N 7.515 126.052 118.700 -0.272 0.000 2.527 112 N HA 0.113 4.854 4.740 0.002 0.000 0.236 112 N C 0.414 175.574 175.510 -0.583 0.000 0.999 112 N CA -0.277 52.588 53.050 -0.308 0.000 0.935 112 N CB 1.457 39.853 38.487 -0.151 0.000 1.132 112 N HN 0.771 nan 8.380 nan 0.000 0.511 113 K N 1.049 121.152 120.400 -0.495 0.000 2.228 113 K HA -0.194 4.128 4.320 0.002 0.000 0.205 113 K C 1.393 177.815 176.600 -0.295 0.000 1.045 113 K CA 1.068 57.174 56.287 -0.302 0.000 0.931 113 K CB 0.197 32.686 32.500 -0.020 0.000 0.727 113 K HN 0.583 nan 8.250 nan 0.000 0.458 114 E N 0.700 120.649 120.200 -0.418 0.000 2.516 114 E HA -0.175 4.176 4.350 0.002 0.000 0.199 114 E C 0.653 176.968 176.600 -0.475 0.000 1.069 114 E CA 1.033 57.182 56.400 -0.418 0.000 0.876 114 E CB -0.049 29.380 29.700 -0.451 0.000 0.843 114 E HN 0.487 nan 8.360 nan 0.000 0.530 115 H N 0.735 119.545 119.070 -0.433 0.000 2.652 115 H HA 0.233 4.790 4.556 0.002 0.000 0.274 115 H C 0.276 175.231 175.328 -0.621 0.000 1.021 115 H CA -0.236 55.433 56.048 -0.632 0.000 1.187 115 H CB 0.376 29.500 29.762 -1.063 0.000 1.505 115 H HN 0.112 nan 8.280 nan 0.000 0.530 116 K N 2.236 122.473 120.400 -0.272 0.000 2.451 116 K HA -0.062 4.259 4.320 0.002 0.000 0.280 116 K C 0.077 176.665 176.600 -0.020 0.000 1.020 116 K CA -0.057 56.209 56.287 -0.036 0.000 1.008 116 K CB 0.261 32.822 32.500 0.100 0.000 0.917 116 K HN 0.148 nan 8.250 nan 0.000 0.478 117 N N 1.807 120.524 118.700 0.027 0.000 2.714 117 N HA -0.247 4.494 4.740 0.002 0.000 0.252 117 N C -0.472 175.048 175.510 0.017 0.000 1.014 117 N CA 0.682 53.752 53.050 0.033 0.000 0.735 117 N CB -1.064 37.450 38.487 0.044 0.000 0.924 117 N HN 0.468 nan 8.380 nan 0.000 0.540 118 L N 0.949 122.169 121.223 -0.005 0.000 2.456 118 L HA 0.128 4.469 4.340 0.002 0.000 0.272 118 L C 0.734 177.650 176.870 0.077 0.000 1.189 118 L CA 0.060 54.922 54.840 0.037 0.000 0.846 118 L CB 0.528 42.591 42.059 0.006 0.000 1.111 118 L HN 0.078 nan 8.230 nan 0.000 0.475 119 D N 2.470 122.958 120.400 0.147 0.000 2.367 119 D HA -0.014 4.628 4.640 0.002 0.000 0.255 119 D C 1.252 177.571 176.300 0.031 0.000 1.300 119 D CA 0.653 54.695 54.000 0.070 0.000 0.959 119 D CB 0.749 41.576 40.800 0.046 0.000 1.064 119 D HN 0.766 nan 8.370 nan 0.000 0.509 120 T N 1.099 115.653 114.554 -0.000 0.000 2.915 120 T HA -0.184 4.167 4.350 0.002 0.000 0.269 120 T C 1.688 176.346 174.700 -0.070 0.000 1.071 120 T CA 0.905 62.989 62.100 -0.027 0.000 1.132 120 T CB -0.041 68.801 68.868 -0.043 0.000 0.878 120 T HN 0.372 nan 8.240 nan 0.000 0.479 121 K N 0.667 121.013 120.400 -0.090 0.000 2.283 121 K HA -0.004 4.317 4.320 0.002 0.000 0.202 121 K C 2.265 178.761 176.600 -0.173 0.000 1.048 121 K CA 0.913 57.136 56.287 -0.106 0.000 0.948 121 K CB 0.009 32.456 32.500 -0.088 0.000 0.742 121 K HN 0.264 nan 8.250 nan 0.000 0.458 122 K N -0.739 119.482 120.400 -0.298 0.000 2.172 122 K HA 0.017 4.338 4.320 0.002 0.000 0.203 122 K C 0.620 176.861 176.600 -0.599 0.000 1.040 122 K CA 0.961 56.902 56.287 -0.578 0.000 0.974 122 K CB 0.224 32.108 32.500 -1.027 0.000 0.857 122 K HN 0.080 nan 8.250 nan 0.000 0.464 123 Y N -0.673 119.614 120.300 -0.021 0.000 2.607 123 Y HA 0.321 4.873 4.550 0.002 0.000 0.266 123 Y C 0.047 175.931 175.900 -0.026 0.000 1.178 123 Y CA -1.033 57.054 58.100 -0.021 0.000 1.226 123 Y CB -0.053 38.395 38.460 -0.021 0.000 1.144 123 Y HN -0.066 nan 8.280 nan 0.000 0.528 124 c N 0.000 118.626 118.600 0.043 0.000 2.653 124 c HA 0.000 4.571 4.570 0.002 0.000 0.325 124 c CA 0.000 56.339 56.329 0.017 0.000 1.963 124 c CB 0.000 42.488 42.510 -0.037 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568