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 2b00_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 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 L N 1.287 122.723 121.223 0.356 0.000 2.021 2 L HA -0.161 4.178 4.340 -0.002 0.000 0.215 2 L C 2.365 179.410 176.870 0.291 0.000 1.074 2 L CA 3.574 58.658 54.840 0.406 0.000 0.760 2 L CB -0.576 41.602 42.059 0.199 0.000 0.889 2 L HN 1.007 nan 8.230 nan 0.000 0.433 3 W N -0.405 120.970 121.300 0.125 0.000 2.374 3 W HA -0.182 4.476 4.660 -0.003 0.000 0.288 3 W C 1.792 178.379 176.519 0.112 0.000 1.218 3 W CA 1.033 58.426 57.345 0.080 0.000 1.245 3 W CB -1.167 28.319 29.460 0.042 0.000 1.126 3 W HN 0.374 nan 8.180 nan 0.000 0.545 4 Q N -0.261 119.121 119.800 -0.696 0.000 2.187 4 Q HA -0.133 4.206 4.340 -0.002 0.000 0.199 4 Q C 2.193 178.134 176.000 -0.099 0.000 0.957 4 Q CA 1.415 56.818 55.803 -0.665 0.000 0.857 4 Q CB -0.633 27.541 28.738 -0.939 0.000 0.929 4 Q HN 0.175 nan 8.270 nan 0.000 0.453 5 F N 2.064 121.958 119.950 -0.093 0.000 2.134 5 F HA -0.125 4.400 4.527 -0.002 0.000 0.299 5 F C 1.962 177.757 175.800 -0.008 0.000 1.097 5 F CA 1.404 59.411 58.000 0.013 0.000 1.264 5 F CB -0.109 38.992 39.000 0.169 0.000 1.001 5 F HN -0.125 nan 8.300 nan 0.000 0.479 6 R N -0.620 119.873 120.500 -0.012 0.000 2.096 6 R HA -0.154 4.185 4.340 -0.002 0.000 0.235 6 R C 2.594 178.863 176.300 -0.051 0.000 1.127 6 R CA 1.433 57.465 56.100 -0.113 0.000 0.968 6 R CB -0.871 29.428 30.300 -0.001 0.000 0.861 6 R HN 0.315 nan 8.270 nan 0.000 0.440 7 S N 0.623 116.342 115.700 0.031 0.000 2.368 7 S HA -0.113 4.355 4.470 -0.002 0.000 0.224 7 S C 2.004 176.650 174.600 0.077 0.000 1.029 7 S CA 1.013 59.278 58.200 0.108 0.000 0.988 7 S CB 0.016 63.340 63.200 0.207 0.000 0.838 7 S HN 0.195 nan 8.310 nan 0.000 0.462 8 M N 0.539 120.093 119.600 -0.078 0.000 2.117 8 M HA -0.073 4.406 4.480 -0.002 0.000 0.262 8 M C 2.041 178.295 176.300 -0.076 0.000 1.065 8 M CA 1.511 56.709 55.300 -0.169 0.000 1.114 8 M CB -0.568 31.871 32.600 -0.269 0.000 1.361 8 M HN 0.394 nan 8.290 nan 0.000 0.408 9 I N -0.138 120.357 120.570 -0.125 0.000 2.226 9 I HA -0.301 3.868 4.170 -0.002 0.000 0.245 9 I C 2.387 178.463 176.117 -0.069 0.000 1.100 9 I CA 1.065 62.297 61.300 -0.113 0.000 1.374 9 I CB -0.489 37.382 38.000 -0.215 0.000 1.057 9 I HN 0.215 nan 8.210 nan 0.000 0.413 10 K N 0.143 120.513 120.400 -0.050 0.000 2.097 10 K HA -0.166 4.152 4.320 -0.002 0.000 0.205 10 K C 2.246 178.848 176.600 0.003 0.000 1.050 10 K CA 1.216 57.486 56.287 -0.027 0.000 0.938 10 K CB -0.912 31.589 32.500 0.003 0.000 0.718 10 K HN 0.425 nan 8.250 nan 0.000 0.442 11 c N 1.075 119.699 118.600 0.040 0.000 2.436 11 c HA -0.034 4.535 4.570 -0.002 0.000 0.277 11 c C 2.798 176.905 174.090 0.029 0.000 1.241 11 c CA 1.441 57.810 56.329 0.066 0.000 1.721 11 c CB -0.866 41.732 42.510 0.146 0.000 2.043 11 c HN 0.518 nan 8.230 nan 0.000 0.472 12 A N -0.403 122.423 122.820 0.009 0.000 2.014 12 A HA 0.275 4.594 4.320 -0.002 0.000 0.218 12 A C 1.064 178.639 177.584 -0.015 0.000 1.163 12 A CA 1.142 53.177 52.037 -0.003 0.000 0.652 12 A CB -0.345 18.648 19.000 -0.012 0.000 0.808 12 A HN 0.679 nan 8.150 nan 0.000 0.449 13 I N -0.718 119.833 120.570 -0.031 0.000 2.698 13 I HA 0.207 4.376 4.170 -0.002 0.000 0.276 13 I C -2.292 173.778 176.117 -0.078 0.000 1.166 13 I CA -1.559 59.705 61.300 -0.060 0.000 1.101 13 I CB 1.953 39.904 38.000 -0.081 0.000 1.305 13 I HN -0.037 nan 8.210 nan 0.000 0.526 14 P HA -0.148 nan 4.420 nan 0.000 0.217 14 P C 1.658 178.902 177.300 -0.092 0.000 1.148 14 P CA 1.137 64.205 63.100 -0.054 0.000 0.828 14 P CB 0.285 31.967 31.700 -0.030 0.000 0.783 15 G N -0.739 107.985 108.800 -0.127 0.000 2.848 15 G HA2 -0.052 3.906 3.960 -0.002 0.000 0.208 15 G HA3 -0.052 3.906 3.960 -0.002 0.000 0.208 15 G C 0.362 175.004 174.900 -0.430 0.000 1.152 15 G CA 0.049 45.030 45.100 -0.199 0.000 0.789 15 G HN 0.367 nan 8.290 nan 0.000 0.531 16 S N 0.642 116.126 115.700 -0.361 0.000 2.563 16 S HA 0.137 4.606 4.470 -0.002 0.000 0.284 16 S C -0.264 174.050 174.600 -0.475 0.000 1.331 16 S CA -0.390 57.538 58.200 -0.454 0.000 1.047 16 S CB 0.668 63.707 63.200 -0.269 0.000 0.859 16 S HN 0.343 nan 8.310 nan 0.000 0.514 17 H N 2.226 121.227 119.070 -0.115 0.000 2.488 17 H HA 0.290 4.845 4.556 -0.002 0.000 0.322 17 H C -1.832 173.454 175.328 -0.070 0.000 1.078 17 H CA -2.085 53.916 56.048 -0.079 0.000 1.260 17 H CB 0.912 30.630 29.762 -0.074 0.000 1.425 17 H HN 0.448 nan 8.280 nan 0.000 0.471 18 P HA -0.154 nan 4.420 nan 0.000 0.215 18 P C 1.676 178.979 177.300 0.005 0.000 1.157 18 P CA 0.981 64.085 63.100 0.006 0.000 0.874 18 P CB 0.328 32.037 31.700 0.015 0.000 0.790 19 L N -2.234 119.037 121.223 0.079 0.000 2.261 19 L HA -0.184 4.154 4.340 -0.002 0.000 0.216 19 L C 2.350 179.316 176.870 0.160 0.000 1.114 19 L CA 0.929 55.868 54.840 0.166 0.000 0.777 19 L CB -0.688 41.475 42.059 0.172 0.000 0.910 19 L HN 0.047 nan 8.230 nan 0.000 0.440 20 M N 0.100 119.747 119.600 0.079 0.000 2.279 20 M HA -0.213 4.265 4.480 -0.002 0.000 0.264 20 M C 1.489 177.805 176.300 0.026 0.000 1.062 20 M CA 1.650 56.983 55.300 0.056 0.000 1.099 20 M CB -0.445 32.146 32.600 -0.014 0.000 1.394 20 M HN 0.103 nan 8.290 nan 0.000 0.426 21 D N -0.703 119.663 120.400 -0.057 0.000 2.311 21 D HA -0.144 4.495 4.640 -0.002 0.000 0.212 21 D C 1.476 177.709 176.300 -0.111 0.000 0.972 21 D CA 1.104 55.026 54.000 -0.130 0.000 0.887 21 D CB -0.291 40.374 40.800 -0.225 0.000 0.915 21 D HN 0.392 nan 8.370 nan 0.000 0.497 22 F N 0.796 120.750 119.950 0.006 0.000 2.615 22 F HA 0.075 4.602 4.527 -0.001 0.000 0.297 22 F C 0.959 176.771 175.800 0.019 0.000 1.124 22 F CA 0.269 58.275 58.000 0.011 0.000 1.451 22 F CB -0.173 38.833 39.000 0.011 0.000 1.103 22 F HN -0.177 nan 8.300 nan 0.000 0.569 23 N N -0.403 118.417 118.700 0.201 0.000 2.477 23 N HA 0.235 4.973 4.740 -0.002 0.000 0.284 23 N C -0.636 174.944 175.510 0.118 0.000 1.182 23 N CA -0.777 52.363 53.050 0.150 0.000 0.949 23 N CB 0.682 39.263 38.487 0.157 0.000 1.204 23 N HN -0.121 nan 8.380 nan 0.000 0.526 24 N N -0.015 118.758 118.700 0.121 0.000 2.471 24 N HA 0.406 5.144 4.740 -0.002 0.000 0.288 24 N C -1.638 173.988 175.510 0.195 0.000 1.220 24 N CA -0.334 52.790 53.050 0.122 0.000 0.893 24 N CB 1.437 39.973 38.487 0.082 0.000 1.256 24 N HN 0.499 nan 8.380 nan 0.000 0.534 25 Y N -0.581 119.739 120.300 0.034 0.000 2.479 25 Y HA 0.443 4.992 4.550 -0.002 0.000 0.338 25 Y C 0.550 176.466 175.900 0.027 0.000 1.055 25 Y CA 0.315 58.439 58.100 0.040 0.000 1.023 25 Y CB 0.884 39.371 38.460 0.045 0.000 1.287 25 Y HN 0.837 nan 8.280 nan 0.000 0.447 26 G N 2.327 110.943 108.800 -0.307 0.000 2.574 26 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.282 26 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.282 26 G C 0.650 175.511 174.900 -0.067 0.000 1.257 26 G CA 0.198 45.176 45.100 -0.203 0.000 0.956 26 G HN 1.052 nan 8.290 nan 0.000 0.560 27 c N -1.495 117.093 118.600 -0.020 0.000 2.735 27 c HA 0.461 5.030 4.570 -0.002 0.000 0.271 27 c C 1.859 175.736 174.090 -0.356 0.000 1.281 27 c CA 1.219 57.460 56.329 -0.148 0.000 1.719 27 c CB -0.916 41.519 42.510 -0.125 0.000 2.024 27 c HN 0.500 nan 8.230 nan 0.000 0.566 28 Y N -1.464 118.887 120.300 0.086 0.000 2.423 28 Y HA 0.250 4.799 4.550 -0.002 0.000 0.257 28 Y C 1.361 177.344 175.900 0.138 0.000 1.087 28 Y CA -0.347 57.818 58.100 0.109 0.000 1.258 28 Y CB -0.118 38.409 38.460 0.111 0.000 1.237 28 Y HN 0.064 nan 8.280 nan 0.000 0.517 29 c N 2.586 121.345 118.600 0.264 0.000 2.492 29 c HA 0.636 5.205 4.570 -0.002 0.000 0.362 29 c C 1.091 175.269 174.090 0.148 0.000 1.207 29 c CA 0.457 56.909 56.329 0.205 0.000 1.626 29 c CB -1.634 40.979 42.510 0.171 0.000 2.239 29 c HN 0.722 nan 8.230 nan 0.000 0.547 30 G N 2.895 111.780 108.800 0.143 0.000 2.357 30 G HA2 0.144 4.102 3.960 -0.002 0.000 0.289 30 G HA3 0.144 4.102 3.960 -0.002 0.000 0.289 30 G C -1.233 173.733 174.900 0.111 0.000 1.302 30 G CA -1.088 44.069 45.100 0.095 0.000 0.936 30 G HN 0.521 nan 8.290 nan 0.000 0.513 31 L N 1.502 122.772 121.223 0.078 0.000 2.416 31 L HA 0.472 4.810 4.340 -0.002 0.000 0.272 31 L C 1.699 178.622 176.870 0.088 0.000 1.161 31 L CA 1.225 56.124 54.840 0.099 0.000 0.845 31 L CB 0.384 42.485 42.059 0.071 0.000 1.119 31 L HN 2.142 nan 8.230 nan 0.000 0.464 32 G N 2.578 111.453 108.800 0.125 0.000 2.564 32 G HA2 0.090 4.049 3.960 -0.002 0.000 0.273 32 G HA3 0.090 4.049 3.960 -0.002 0.000 0.273 32 G C 0.051 174.976 174.900 0.043 0.000 1.242 32 G CA -0.259 44.899 45.100 0.098 0.000 0.951 32 G HN 1.385 nan 8.290 nan 0.000 0.564 33 G N -2.624 106.117 108.800 -0.099 0.000 2.339 33 G HA2 0.707 4.666 3.960 -0.002 0.000 0.302 33 G HA3 0.707 4.666 3.960 -0.002 0.000 0.302 33 G C -0.552 174.099 174.900 -0.416 0.000 1.425 33 G CA 0.885 45.671 45.100 -0.523 0.000 0.899 33 G HN 2.818 nan 8.290 nan 0.000 0.619 34 S N -1.205 114.131 115.700 -0.606 0.000 2.588 34 S HA 0.967 5.436 4.470 -0.002 0.000 0.269 34 S C 0.754 175.310 174.600 -0.074 0.000 1.157 34 S CA 0.518 58.613 58.200 -0.176 0.000 0.824 34 S CB 1.321 64.458 63.200 -0.106 0.000 1.126 34 S HN 2.975 nan 8.310 nan 0.000 0.464 35 G N 1.124 109.972 108.800 0.081 0.000 2.564 35 G HA2 -0.089 3.869 3.960 -0.002 0.000 0.273 35 G HA3 -0.089 3.869 3.960 -0.002 0.000 0.273 35 G C -0.211 174.841 174.900 0.254 0.000 1.242 35 G CA 0.124 45.296 45.100 0.120 0.000 0.951 35 G HN 1.573 nan 8.290 nan 0.000 0.564 36 T N 3.456 118.128 114.554 0.197 0.000 2.855 36 T HA 0.629 4.977 4.350 -0.002 0.000 0.281 36 T C -2.385 172.445 174.700 0.217 0.000 1.007 36 T CA -0.505 61.713 62.100 0.195 0.000 1.009 36 T CB 1.924 70.848 68.868 0.094 0.000 0.983 36 T HN 0.519 nan 8.240 nan 0.000 0.455 37 P HA 0.027 nan 4.420 nan 0.000 0.266 37 P C 1.118 178.458 177.300 0.067 0.000 1.195 37 P CA -0.254 62.965 63.100 0.198 0.000 0.768 37 P CB 0.420 32.191 31.700 0.117 0.000 0.838 38 V N -0.666 119.234 119.914 -0.022 0.000 2.951 38 V HA 0.044 4.162 4.120 -0.002 0.000 0.255 38 V C 0.455 176.494 176.094 -0.092 0.000 1.088 38 V CA 1.478 63.679 62.300 -0.165 0.000 1.109 38 V CB -1.033 30.471 31.823 -0.532 0.000 0.724 38 V HN 0.597 nan 8.190 nan 0.000 0.471 39 D N -2.165 118.246 120.400 0.018 0.000 2.825 39 D HA 0.181 4.819 4.640 -0.002 0.000 0.327 39 D C 0.886 177.266 176.300 0.134 0.000 1.277 39 D CA -0.206 53.863 54.000 0.114 0.000 0.950 39 D CB 0.966 41.905 40.800 0.231 0.000 1.438 39 D HN -0.048 nan 8.370 nan 0.000 0.526 40 E N -1.089 119.191 120.200 0.132 0.000 2.058 40 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 40 E C 1.874 178.561 176.600 0.146 0.000 0.997 40 E CA 0.843 57.312 56.400 0.115 0.000 0.801 40 E CB -0.013 29.744 29.700 0.094 0.000 0.746 40 E HN 0.347 nan 8.360 nan 0.000 0.450 41 L N 1.595 122.917 121.223 0.165 0.000 2.017 41 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 41 L C 1.902 178.886 176.870 0.190 0.000 1.073 41 L CA 2.108 57.025 54.840 0.129 0.000 0.745 41 L CB -0.641 41.375 42.059 -0.071 0.000 0.894 41 L HN 0.103 nan 8.230 nan 0.000 0.432 42 D N -0.756 119.811 120.400 0.280 0.000 2.144 42 D HA -0.173 4.466 4.640 -0.002 0.000 0.199 42 D C 2.296 178.729 176.300 0.221 0.000 0.984 42 D CA 1.037 55.217 54.000 0.300 0.000 0.834 42 D CB 0.047 41.007 40.800 0.267 0.000 0.955 42 D HN 0.308 nan 8.370 nan 0.000 0.465 43 R N -0.461 120.132 120.500 0.155 0.000 2.096 43 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 43 R C 2.597 178.954 176.300 0.093 0.000 1.127 43 R CA 1.217 57.366 56.100 0.081 0.000 0.968 43 R CB -0.603 29.732 30.300 0.058 0.000 0.861 43 R HN 0.305 nan 8.270 nan 0.000 0.440 44 c N -0.189 118.512 118.600 0.168 0.000 2.413 44 c HA -0.161 4.408 4.570 -0.002 0.000 0.276 44 c C 2.939 177.182 174.090 0.254 0.000 1.248 44 c CA 0.338 56.779 56.329 0.187 0.000 1.742 44 c CB -0.867 41.843 42.510 0.333 0.000 2.017 44 c HN 0.620 nan 8.230 nan 0.000 0.481 45 c N -0.002 118.825 118.600 0.378 0.000 2.440 45 c HA -0.105 4.463 4.570 -0.002 0.000 0.278 45 c C 2.686 176.917 174.090 0.235 0.000 1.295 45 c CA 0.985 57.541 56.329 0.379 0.000 1.738 45 c CB -1.382 41.348 42.510 0.366 0.000 1.987 45 c HN 0.658 nan 8.230 nan 0.000 0.492 46 E N 0.698 120.946 120.200 0.080 0.000 2.072 46 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 46 E C 1.964 178.487 176.600 -0.129 0.000 0.985 46 E CA 1.512 57.775 56.400 -0.229 0.000 0.801 46 E CB -0.087 29.237 29.700 -0.628 0.000 0.750 46 E HN 0.565 nan 8.360 nan 0.000 0.452 47 T N 0.299 114.818 114.554 -0.058 0.000 2.788 47 T HA -0.181 4.167 4.350 -0.002 0.000 0.268 47 T C 1.631 176.306 174.700 -0.042 0.000 1.044 47 T CA 1.260 63.329 62.100 -0.052 0.000 1.139 47 T CB -0.413 68.432 68.868 -0.038 0.000 0.867 47 T HN 0.355 nan 8.240 nan 0.000 0.454 48 H N 1.168 120.169 119.070 -0.116 0.000 2.353 48 H HA -0.103 4.452 4.556 -0.002 0.000 0.300 48 H C 1.660 176.834 175.328 -0.256 0.000 1.090 48 H CA 1.580 57.497 56.048 -0.219 0.000 1.327 48 H CB -0.027 29.608 29.762 -0.213 0.000 1.383 48 H HN 0.231 nan 8.280 nan 0.000 0.508 49 D N 0.165 120.503 120.400 -0.104 0.000 2.117 49 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 49 D C 1.954 178.212 176.300 -0.070 0.000 0.987 49 D CA 1.081 55.028 54.000 -0.090 0.000 0.829 49 D CB -0.502 40.345 40.800 0.078 0.000 0.961 49 D HN 0.544 nan 8.370 nan 0.000 0.460 50 N N -0.482 118.180 118.700 -0.063 0.000 2.166 50 N HA -0.132 4.607 4.740 -0.002 0.000 0.186 50 N C 1.864 177.376 175.510 0.004 0.000 1.019 50 N CA 0.659 53.691 53.050 -0.029 0.000 0.856 50 N CB -0.094 38.366 38.487 -0.045 0.000 0.993 50 N HN 0.155 nan 8.380 nan 0.000 0.426 51 c N 0.273 118.854 118.600 -0.032 0.000 2.429 51 c HA -0.115 4.454 4.570 -0.002 0.000 0.277 51 c C 2.300 176.506 174.090 0.194 0.000 1.262 51 c CA 0.578 56.933 56.329 0.043 0.000 1.733 51 c CB -1.301 41.141 42.510 -0.113 0.000 2.010 51 c HN 0.440 nan 8.230 nan 0.000 0.483 52 Y N 1.201 121.361 120.300 -0.234 0.000 2.242 52 Y HA -0.022 4.527 4.550 -0.002 0.000 0.291 52 Y C 2.716 178.523 175.900 -0.155 0.000 1.137 52 Y CA 1.155 59.091 58.100 -0.273 0.000 1.181 52 Y CB -0.668 37.523 38.460 -0.448 0.000 0.989 52 Y HN 0.288 nan 8.280 nan 0.000 0.527 53 R N 0.314 120.853 120.500 0.064 0.000 2.081 53 R HA -0.144 4.194 4.340 -0.002 0.000 0.235 53 R C 1.628 177.932 176.300 0.006 0.000 1.131 53 R CA 1.488 57.605 56.100 0.028 0.000 0.960 53 R CB -0.831 29.488 30.300 0.032 0.000 0.856 53 R HN 0.379 nan 8.270 nan 0.000 0.436 54 D N 0.596 121.018 120.400 0.037 0.000 2.117 54 D HA -0.095 4.544 4.640 -0.002 0.000 0.197 54 D C 1.811 177.984 176.300 -0.211 0.000 0.987 54 D CA 1.510 55.505 54.000 -0.009 0.000 0.829 54 D CB -0.238 40.650 40.800 0.147 0.000 0.961 54 D HN 0.178 nan 8.370 nan 0.000 0.460 55 A N 1.207 123.887 122.820 -0.233 0.000 1.883 55 A HA -0.226 4.092 4.320 -0.002 0.000 0.217 55 A C 2.057 179.575 177.584 -0.110 0.000 1.186 55 A CA 1.591 53.364 52.037 -0.440 0.000 0.624 55 A CB -0.442 18.464 19.000 -0.157 0.000 0.822 55 A HN 0.160 nan 8.150 nan 0.000 0.444 56 K N -0.232 120.158 120.400 -0.016 0.000 2.147 56 K HA -0.097 4.222 4.320 -0.002 0.000 0.205 56 K C 1.205 177.811 176.600 0.009 0.000 1.049 56 K CA 1.216 57.557 56.287 0.091 0.000 0.936 56 K CB -0.190 32.334 32.500 0.040 0.000 0.722 56 K HN 0.380 nan 8.250 nan 0.000 0.446 57 N N 0.866 119.536 118.700 -0.051 0.000 2.550 57 N HA -0.031 4.707 4.740 -0.002 0.000 0.186 57 N C 0.040 175.494 175.510 -0.093 0.000 1.110 57 N CA 0.529 53.543 53.050 -0.060 0.000 0.912 57 N CB 0.031 38.485 38.487 -0.054 0.000 0.968 57 N HN 0.146 nan 8.380 nan 0.000 0.448 58 L N 1.766 122.904 121.223 -0.143 0.000 2.385 58 L HA 0.063 4.401 4.340 -0.002 0.000 0.281 58 L C 1.146 177.942 176.870 -0.124 0.000 1.106 58 L CA -0.322 54.421 54.840 -0.163 0.000 0.856 58 L CB 0.596 42.504 42.059 -0.251 0.000 1.186 58 L HN -0.107 nan 8.230 nan 0.000 0.453 59 D N 1.029 121.372 120.400 -0.096 0.000 2.228 59 D HA -0.168 4.471 4.640 -0.002 0.000 0.203 59 D C 1.919 178.158 176.300 -0.100 0.000 0.988 59 D CA 1.832 55.783 54.000 -0.082 0.000 0.864 59 D CB 0.247 41.010 40.800 -0.062 0.000 0.928 59 D HN 0.690 nan 8.370 nan 0.000 0.469 60 S N -0.806 114.826 115.700 -0.114 0.000 2.522 60 S HA -0.023 4.446 4.470 -0.002 0.000 0.227 60 S C 1.027 175.520 174.600 -0.179 0.000 0.986 60 S CA -0.165 57.961 58.200 -0.122 0.000 0.929 60 S CB -0.091 63.047 63.200 -0.103 0.000 0.769 60 S HN 0.107 nan 8.310 nan 0.000 0.529 61 c N 2.421 120.885 118.600 -0.227 0.000 2.322 61 c HA 0.674 5.243 4.570 -0.002 0.000 0.324 61 c C 0.038 173.846 174.090 -0.472 0.000 1.284 61 c CA -1.028 55.060 56.329 -0.402 0.000 1.606 61 c CB 0.498 42.763 42.510 -0.408 0.000 2.251 61 c HN 0.428 nan 8.230 nan 0.000 0.502 62 K N 2.495 122.528 120.400 -0.611 0.000 2.443 62 K HA 0.692 5.010 4.320 -0.002 0.000 0.252 62 K C -1.367 174.873 176.600 -0.600 0.000 0.933 62 K CA -0.182 55.850 56.287 -0.426 0.000 0.792 62 K CB 1.789 34.163 32.500 -0.210 0.000 1.185 62 K HN 0.494 nan 8.250 nan 0.000 0.425 63 F N 1.484 121.408 119.950 -0.043 0.000 2.538 63 F HA 0.353 4.878 4.527 -0.002 0.000 0.325 63 F C 0.136 175.931 175.800 -0.007 0.000 1.066 63 F CA -1.365 56.616 58.000 -0.032 0.000 0.946 63 F CB 0.903 39.870 39.000 -0.055 0.000 1.199 63 F HN 0.248 nan 8.300 nan 0.000 0.473 64 L N 3.339 124.680 121.223 0.195 0.000 2.578 64 L HA 0.146 4.484 4.340 -0.002 0.000 0.279 64 L C 0.809 177.756 176.870 0.129 0.000 1.227 64 L CA 0.099 55.013 54.840 0.124 0.000 0.900 64 L CB 0.165 42.291 42.059 0.112 0.000 1.144 64 L HN 0.717 nan 8.230 nan 0.000 0.496 65 V N 1.636 121.607 119.914 0.095 0.000 4.075 65 V HA -0.340 3.778 4.120 -0.002 0.000 0.218 65 V C 0.473 176.628 176.094 0.101 0.000 0.527 65 V CA 1.024 63.375 62.300 0.086 0.000 0.911 65 V CB -2.778 29.092 31.823 0.080 0.000 0.963 65 V HN 1.077 nan 8.190 nan 0.000 1.147 66 D N -1.042 119.433 120.400 0.126 0.000 2.811 66 D HA -0.214 4.424 4.640 -0.002 0.000 0.231 66 D C 0.132 176.498 176.300 0.110 0.000 1.157 66 D CA 1.763 55.850 54.000 0.146 0.000 0.716 66 D CB -1.008 39.851 40.800 0.099 0.000 1.077 66 D HN 1.055 nan 8.370 nan 0.000 0.428 67 N N -0.100 118.662 118.700 0.103 0.000 2.518 67 N HA 0.294 5.032 4.740 -0.002 0.000 0.254 67 N C -2.010 173.415 175.510 -0.141 0.000 0.979 67 N CA -2.115 50.954 53.050 0.031 0.000 0.930 67 N CB 1.735 40.298 38.487 0.126 0.000 1.152 67 N HN -0.277 nan 8.380 nan 0.000 0.505 68 P HA -0.088 nan 4.420 nan 0.000 0.221 68 P C 0.524 177.486 177.300 -0.564 0.000 1.145 68 P CA 1.008 63.396 63.100 -1.187 0.000 0.795 68 P CB 0.018 30.643 31.700 -1.791 0.000 0.775 69 Y N -0.212 120.020 120.300 -0.114 0.000 2.483 69 Y HA -0.128 4.421 4.550 -0.002 0.000 0.291 69 Y C 2.248 178.189 175.900 0.068 0.000 1.143 69 Y CA 1.602 59.761 58.100 0.099 0.000 1.289 69 Y CB -1.426 37.153 38.460 0.198 0.000 0.983 69 Y HN 0.114 nan 8.280 nan 0.000 0.556 70 T N -3.141 111.517 114.554 0.174 0.000 3.081 70 T HA -0.010 4.338 4.350 -0.002 0.000 0.255 70 T C 0.649 175.436 174.700 0.146 0.000 1.113 70 T CA 0.068 62.270 62.100 0.169 0.000 1.082 70 T CB -0.154 68.808 68.868 0.156 0.000 0.939 70 T HN 0.048 nan 8.240 nan 0.000 0.506 71 E N 2.601 122.870 120.200 0.115 0.000 2.029 71 E HA 0.294 4.642 4.350 -0.002 0.000 0.276 71 E C -0.745 175.883 176.600 0.047 0.000 1.163 71 E CA -0.147 56.345 56.400 0.153 0.000 0.909 71 E CB 0.061 29.924 29.700 0.271 0.000 1.046 71 E HN 0.274 nan 8.360 nan 0.000 0.406 72 S N 4.318 120.036 115.700 0.031 0.000 2.565 72 S HA 0.399 4.867 4.470 -0.002 0.000 0.274 72 S C -0.638 173.934 174.600 -0.047 0.000 1.309 72 S CA -0.504 57.631 58.200 -0.109 0.000 1.043 72 S CB 0.130 63.360 63.200 0.049 0.000 0.939 72 S HN 0.519 nan 8.310 nan 0.000 0.504 73 Y N -0.451 119.885 120.300 0.061 0.000 2.857 73 Y HA 0.836 5.385 4.550 -0.002 0.000 0.318 73 Y C -0.169 175.776 175.900 0.074 0.000 1.313 73 Y CA -1.763 56.375 58.100 0.063 0.000 1.117 73 Y CB 0.484 38.972 38.460 0.047 0.000 1.344 73 Y HN 0.459 nan 8.280 nan 0.000 0.525 74 S N 0.276 116.245 115.700 0.449 0.000 2.502 74 S HA 0.728 5.197 4.470 -0.002 0.000 0.304 74 S C -1.662 173.155 174.600 0.362 0.000 1.097 74 S CA -0.411 57.974 58.200 0.308 0.000 1.045 74 S CB 0.352 63.647 63.200 0.158 0.000 1.019 74 S HN 0.921 nan 8.310 nan 0.000 0.481 75 Y N 1.658 122.058 120.300 0.165 0.000 2.638 75 Y HA 0.766 5.315 4.550 -0.002 0.000 0.335 75 Y C -1.103 174.833 175.900 0.060 0.000 1.155 75 Y CA -0.801 57.352 58.100 0.088 0.000 1.046 75 Y CB 0.954 39.479 38.460 0.108 0.000 1.303 75 Y HN 0.646 nan 8.280 nan 0.000 0.460 76 S N 1.620 117.158 115.700 -0.269 0.000 2.549 76 S HA 0.680 5.148 4.470 -0.002 0.000 0.280 76 S C -1.535 172.980 174.600 -0.142 0.000 1.109 76 S CA -0.737 57.233 58.200 -0.382 0.000 0.905 76 S CB 1.301 64.416 63.200 -0.141 0.000 1.081 76 S HN 1.251 nan 8.310 nan 0.000 0.477 77 c N 1.963 120.479 118.600 -0.140 0.000 2.382 77 c HA 0.885 5.454 4.570 -0.002 0.000 0.327 77 c C -0.186 173.913 174.090 0.016 0.000 1.250 77 c CA 0.034 56.395 56.329 0.054 0.000 1.707 77 c CB 0.681 43.257 42.510 0.110 0.000 2.272 77 c HN 1.017 nan 8.230 nan 0.000 0.506 78 S N 5.563 121.284 115.700 0.035 0.000 2.750 78 S HA 0.404 4.873 4.470 -0.002 0.000 0.276 78 S C -0.594 174.019 174.600 0.020 0.000 1.165 78 S CA -0.377 57.833 58.200 0.017 0.000 1.047 78 S CB 0.019 63.225 63.200 0.010 0.000 1.056 78 S HN 0.992 nan 8.310 nan 0.000 0.481 79 N N 3.474 122.184 118.700 0.017 0.000 2.714 79 N HA -0.190 4.549 4.740 -0.002 0.000 0.253 79 N C 0.666 176.186 175.510 0.016 0.000 1.024 79 N CA 1.809 54.867 53.050 0.013 0.000 0.726 79 N CB -1.993 36.499 38.487 0.009 0.000 0.908 79 N HN 1.593 nan 8.380 nan 0.000 0.542 80 T N -4.546 110.022 114.554 0.024 0.000 6.885 80 T HA -0.357 3.991 4.350 -0.002 0.000 0.286 80 T C -0.053 174.664 174.700 0.029 0.000 2.119 80 T CA 1.972 64.087 62.100 0.024 0.000 3.358 80 T CB -1.519 67.355 68.868 0.010 0.000 1.764 80 T HN 0.735 nan 8.240 nan 0.000 1.202 81 E N 0.316 120.536 120.200 0.034 0.000 2.197 81 E HA 0.654 5.002 4.350 -0.002 0.000 0.281 81 E C -0.128 176.513 176.600 0.068 0.000 0.995 81 E CA -1.047 55.373 56.400 0.034 0.000 0.808 81 E CB 0.734 30.447 29.700 0.021 0.000 1.093 81 E HN 0.630 nan 8.360 nan 0.000 0.394 82 I N 3.394 124.003 120.570 0.065 0.000 2.392 82 I HA 0.268 4.437 4.170 -0.002 0.000 0.295 82 I C -0.331 175.839 176.117 0.088 0.000 0.985 82 I CA -0.409 60.962 61.300 0.119 0.000 1.221 82 I CB 1.992 40.013 38.000 0.035 0.000 1.366 82 I HN 0.440 nan 8.210 nan 0.000 0.467 83 T N 4.617 119.260 114.554 0.149 0.000 2.879 83 T HA 0.290 4.639 4.350 -0.002 0.000 0.290 83 T C -0.688 174.075 174.700 0.104 0.000 0.993 83 T CA -0.336 61.812 62.100 0.079 0.000 0.975 83 T CB 0.988 69.886 68.868 0.050 0.000 0.981 83 T HN 0.495 nan 8.240 nan 0.000 0.439 84 c N 3.616 122.229 118.600 0.022 0.000 2.415 84 c HA 0.361 4.929 4.570 -0.002 0.000 0.369 84 c C 1.260 175.357 174.090 0.012 0.000 1.279 84 c CA -0.839 55.485 56.329 -0.009 0.000 1.886 84 c CB -0.780 41.657 42.510 -0.122 0.000 2.468 84 c HN 0.928 nan 8.230 nan 0.000 0.553 85 N N 1.379 120.106 118.700 0.045 0.000 2.454 85 N HA 0.003 4.741 4.740 -0.002 0.000 0.260 85 N C 1.368 176.893 175.510 0.024 0.000 1.218 85 N CA 0.204 53.278 53.050 0.039 0.000 0.904 85 N CB 0.816 39.340 38.487 0.062 0.000 1.065 85 N HN 0.811 nan 8.380 nan 0.000 0.462 86 S N 3.000 118.709 115.700 0.016 0.000 2.469 86 S HA -0.088 4.380 4.470 -0.002 0.000 0.238 86 S C 1.200 175.811 174.600 0.019 0.000 0.998 86 S CA 0.707 58.914 58.200 0.011 0.000 0.957 86 S CB -0.026 63.178 63.200 0.007 0.000 0.764 86 S HN 0.526 nan 8.310 nan 0.000 0.514 87 K N 1.582 121.999 120.400 0.028 0.000 2.486 87 K HA 0.205 4.524 4.320 -0.002 0.000 0.194 87 K C -0.037 176.589 176.600 0.044 0.000 1.033 87 K CA -0.043 56.263 56.287 0.032 0.000 1.004 87 K CB -0.497 32.023 32.500 0.034 0.000 0.798 87 K HN 0.412 nan 8.250 nan 0.000 0.495 88 N N 3.020 121.752 118.700 0.053 0.000 2.441 88 N HA -0.056 4.682 4.740 -0.002 0.000 0.251 88 N C 0.282 175.825 175.510 0.054 0.000 1.242 88 N CA 0.202 53.296 53.050 0.073 0.000 0.898 88 N CB 0.370 38.905 38.487 0.079 0.000 1.100 88 N HN 0.323 nan 8.380 nan 0.000 0.443 89 N N -0.253 118.481 118.700 0.057 0.000 2.381 89 N HA 0.124 4.863 4.740 -0.002 0.000 0.254 89 N C 0.845 176.380 175.510 0.041 0.000 1.264 89 N CA -0.400 52.671 53.050 0.035 0.000 0.942 89 N CB 0.780 39.278 38.487 0.018 0.000 1.190 89 N HN 0.421 nan 8.380 nan 0.000 0.495 90 A N 0.922 123.757 122.820 0.025 0.000 1.927 90 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 90 A C 2.369 179.996 177.584 0.071 0.000 1.185 90 A CA 1.756 53.816 52.037 0.039 0.000 0.639 90 A CB -1.215 17.791 19.000 0.010 0.000 0.820 90 A HN 0.866 nan 8.150 nan 0.000 0.451 91 c N -1.139 117.480 118.600 0.031 0.000 2.453 91 c HA -0.046 4.522 4.570 -0.002 0.000 0.277 91 c C 2.614 176.818 174.090 0.190 0.000 1.262 91 c CA 0.986 57.353 56.329 0.065 0.000 1.718 91 c CB -1.397 41.046 42.510 -0.112 0.000 2.031 91 c HN 0.700 nan 8.230 nan 0.000 0.480 92 E N 1.227 121.520 120.200 0.154 0.000 2.110 92 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 92 E C 2.343 179.016 176.600 0.122 0.000 0.988 92 E CA 1.361 57.881 56.400 0.199 0.000 0.804 92 E CB -0.251 29.563 29.700 0.189 0.000 0.745 92 E HN 0.672 nan 8.360 nan 0.000 0.458 93 A N 0.725 123.594 122.820 0.082 0.000 1.902 93 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 93 A C 1.950 179.527 177.584 -0.010 0.000 1.181 93 A CA 0.970 53.011 52.037 0.006 0.000 0.623 93 A CB -0.680 18.335 19.000 0.025 0.000 0.818 93 A HN 0.290 nan 8.150 nan 0.000 0.443 94 F N 0.645 120.560 119.950 -0.058 0.000 2.102 94 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 94 F C 2.069 177.798 175.800 -0.119 0.000 1.105 94 F CA 1.630 59.587 58.000 -0.071 0.000 1.239 94 F CB -0.023 38.956 39.000 -0.035 0.000 0.991 94 F HN 0.128 nan 8.300 nan 0.000 0.474 95 I N -0.442 120.189 120.570 0.102 0.000 2.179 95 I HA -0.331 3.837 4.170 -0.002 0.000 0.242 95 I C 2.895 178.908 176.117 -0.174 0.000 1.088 95 I CA 1.234 62.495 61.300 -0.066 0.000 1.357 95 I CB -1.978 35.984 38.000 -0.063 0.000 1.051 95 I HN 0.373 nan 8.210 nan 0.000 0.409 96 c N 1.703 120.066 118.600 -0.395 0.000 2.413 96 c HA -0.175 4.394 4.570 -0.002 0.000 0.276 96 c C 2.720 176.521 174.090 -0.482 0.000 1.248 96 c CA 1.130 56.922 56.329 -0.896 0.000 1.742 96 c CB -1.213 40.721 42.510 -0.960 0.000 2.017 96 c HN 0.510 nan 8.230 nan 0.000 0.481 97 N N -0.087 118.404 118.700 -0.349 0.000 2.270 97 N HA -0.085 4.653 4.740 -0.002 0.000 0.181 97 N C 1.700 177.037 175.510 -0.289 0.000 1.016 97 N CA 1.631 54.499 53.050 -0.305 0.000 0.870 97 N CB -0.501 37.796 38.487 -0.318 0.000 0.979 97 N HN 0.589 nan 8.380 nan 0.000 0.431 98 c N 1.053 119.479 118.600 -0.290 0.000 2.432 98 c HA -0.074 4.494 4.570 -0.002 0.000 0.277 98 c C 2.302 176.327 174.090 -0.109 0.000 1.249 98 c CA 0.373 56.573 56.329 -0.215 0.000 1.725 98 c CB -0.794 41.626 42.510 -0.151 0.000 2.028 98 c HN 0.408 nan 8.230 nan 0.000 0.477 99 D N 0.177 120.504 120.400 -0.121 0.000 2.104 99 D HA -0.138 4.501 4.640 -0.002 0.000 0.194 99 D C 2.282 178.549 176.300 -0.055 0.000 0.994 99 D CA 1.086 54.993 54.000 -0.155 0.000 0.830 99 D CB -0.497 40.265 40.800 -0.063 0.000 0.959 99 D HN 0.475 nan 8.370 nan 0.000 0.452 100 R N 0.536 120.945 120.500 -0.151 0.000 2.080 100 R HA -0.135 4.203 4.340 -0.002 0.000 0.236 100 R C 1.793 178.008 176.300 -0.142 0.000 1.137 100 R CA 1.695 57.705 56.100 -0.150 0.000 0.943 100 R CB -0.183 30.011 30.300 -0.176 0.000 0.846 100 R HN 0.095 nan 8.270 nan 0.000 0.431 101 N N 0.033 118.639 118.700 -0.158 0.000 2.166 101 N HA -0.137 4.602 4.740 -0.002 0.000 0.186 101 N C 1.585 176.966 175.510 -0.215 0.000 1.019 101 N CA 1.558 54.511 53.050 -0.161 0.000 0.856 101 N CB -0.148 38.245 38.487 -0.157 0.000 0.993 101 N HN 0.370 nan 8.380 nan 0.000 0.426 102 A N 0.673 123.340 122.820 -0.254 0.000 1.898 102 A HA 0.058 4.377 4.320 -0.002 0.000 0.216 102 A C 2.282 179.325 177.584 -0.902 0.000 1.181 102 A CA 1.643 53.352 52.037 -0.547 0.000 0.620 102 A CB -1.029 17.689 19.000 -0.469 0.000 0.819 102 A HN 0.312 nan 8.150 nan 0.000 0.442 103 A N 0.055 122.617 122.820 -0.430 0.000 1.908 103 A HA -0.120 4.198 4.320 -0.002 0.000 0.218 103 A C 2.125 179.600 177.584 -0.183 0.000 1.181 103 A CA 1.616 53.491 52.037 -0.271 0.000 0.627 103 A CB -0.643 18.305 19.000 -0.086 0.000 0.818 103 A HN 0.507 nan 8.150 nan 0.000 0.445 104 I N -1.060 119.412 120.570 -0.164 0.000 2.226 104 I HA -0.293 3.875 4.170 -0.002 0.000 0.245 104 I C 2.696 178.762 176.117 -0.085 0.000 1.100 104 I CA 1.211 62.453 61.300 -0.096 0.000 1.374 104 I CB -0.485 37.462 38.000 -0.087 0.000 1.057 104 I HN 0.552 nan 8.210 nan 0.000 0.413 105 c N 1.009 119.515 118.600 -0.157 0.000 2.413 105 c HA -0.220 4.349 4.570 -0.002 0.000 0.276 105 c C 2.829 176.949 174.090 0.049 0.000 1.236 105 c CA 0.764 57.038 56.329 -0.091 0.000 1.735 105 c CB -1.062 41.352 42.510 -0.159 0.000 2.031 105 c HN 0.423 nan 8.230 nan 0.000 0.474 106 F N 2.271 122.200 119.950 -0.034 0.000 2.134 106 F HA -0.089 4.437 4.527 -0.002 0.000 0.299 106 F C 2.909 178.673 175.800 -0.061 0.000 1.097 106 F CA 1.688 59.651 58.000 -0.063 0.000 1.264 106 F CB -1.610 37.326 39.000 -0.108 0.000 1.001 106 F HN 0.393 nan 8.300 nan 0.000 0.479 107 S N -0.186 115.596 115.700 0.136 0.000 2.440 107 S HA -0.189 4.279 4.470 -0.002 0.000 0.238 107 S C 1.636 176.259 174.600 0.039 0.000 1.010 107 S CA 1.208 59.440 58.200 0.053 0.000 0.972 107 S CB -0.512 62.699 63.200 0.018 0.000 0.774 107 S HN 0.484 nan 8.310 nan 0.000 0.501 108 K N 0.781 121.209 120.400 0.047 0.000 2.354 108 K HA 0.442 4.761 4.320 -0.002 0.000 0.194 108 K C 0.589 177.219 176.600 0.051 0.000 1.038 108 K CA 0.346 56.655 56.287 0.036 0.000 1.052 108 K CB 0.433 32.946 32.500 0.022 0.000 0.861 108 K HN 0.425 nan 8.250 nan 0.000 0.535 109 A N 2.866 125.731 122.820 0.075 0.000 2.354 109 A HA 0.372 4.691 4.320 -0.002 0.000 0.269 109 A C -2.405 175.227 177.584 0.080 0.000 1.109 109 A CA -1.258 50.828 52.037 0.083 0.000 0.800 109 A CB 0.003 19.070 19.000 0.112 0.000 1.045 109 A HN -0.072 nan 8.150 nan 0.000 0.489 110 P HA 0.218 nan 4.420 nan 0.000 0.275 110 P C -1.160 176.218 177.300 0.131 0.000 1.228 110 P CA 0.236 63.392 63.100 0.094 0.000 0.786 110 P CB 0.264 32.007 31.700 0.073 0.000 0.927 111 Y N 2.591 122.901 120.300 0.017 0.000 2.342 111 Y HA 0.339 4.888 4.550 -0.003 0.000 0.338 111 Y C -0.358 175.603 175.900 0.100 0.000 0.965 111 Y CA -0.532 57.585 58.100 0.028 0.000 1.159 111 Y CB 0.626 39.065 38.460 -0.035 0.000 1.157 111 Y HN 0.257 nan 8.280 nan 0.000 0.486 112 N N 7.458 125.955 118.700 -0.339 0.000 2.546 112 N HA 0.079 4.818 4.740 -0.002 0.000 0.238 112 N C 0.633 175.774 175.510 -0.616 0.000 0.984 112 N CA -0.364 52.450 53.050 -0.394 0.000 0.935 112 N CB 1.563 39.818 38.487 -0.386 0.000 1.122 112 N HN 0.827 nan 8.380 nan 0.000 0.510 113 K N 1.529 121.618 120.400 -0.520 0.000 2.160 113 K HA -0.206 4.112 4.320 -0.002 0.000 0.206 113 K C 0.465 176.922 176.600 -0.238 0.000 1.047 113 K CA 1.584 57.700 56.287 -0.286 0.000 0.930 113 K CB 0.065 32.568 32.500 0.005 0.000 0.720 113 K HN 0.228 nan 8.250 nan 0.000 0.450 114 E N 0.636 120.644 120.200 -0.320 0.000 2.333 114 E HA -0.135 4.214 4.350 -0.002 0.000 0.198 114 E C 1.064 177.502 176.600 -0.270 0.000 1.007 114 E CA 1.271 57.498 56.400 -0.288 0.000 0.845 114 E CB -0.243 29.251 29.700 -0.344 0.000 0.766 114 E HN 0.663 nan 8.360 nan 0.000 0.507 115 H N -0.402 118.414 119.070 -0.424 0.000 2.551 115 H HA 0.156 4.710 4.556 -0.003 0.000 0.271 115 H C 0.425 175.323 175.328 -0.717 0.000 0.984 115 H CA -0.394 55.257 56.048 -0.661 0.000 1.164 115 H CB 0.412 29.572 29.762 -1.004 0.000 1.437 115 H HN -0.091 nan 8.280 nan 0.000 0.550 116 K N 1.848 122.087 120.400 -0.268 0.000 2.368 116 K HA -0.042 4.277 4.320 -0.002 0.000 0.282 116 K C -0.117 176.481 176.600 -0.004 0.000 1.035 116 K CA -0.245 56.039 56.287 -0.004 0.000 0.973 116 K CB 0.315 32.919 32.500 0.174 0.000 0.957 116 K HN 0.251 nan 8.250 nan 0.000 0.474 117 N N 1.988 120.710 118.700 0.035 0.000 2.705 117 N HA -0.243 4.495 4.740 -0.002 0.000 0.255 117 N C -0.495 175.021 175.510 0.009 0.000 1.008 117 N CA 0.602 53.671 53.050 0.032 0.000 0.742 117 N CB -1.067 37.448 38.487 0.047 0.000 0.906 117 N HN 0.472 nan 8.380 nan 0.000 0.541 118 L N 0.789 122.000 121.223 -0.020 0.000 2.467 118 L HA 0.121 4.460 4.340 -0.002 0.000 0.270 118 L C 0.917 177.822 176.870 0.058 0.000 1.205 118 L CA 0.282 55.128 54.840 0.010 0.000 0.828 118 L CB 0.506 42.537 42.059 -0.046 0.000 1.101 118 L HN 0.103 nan 8.230 nan 0.000 0.479 119 D N 1.782 122.270 120.400 0.145 0.000 2.498 119 D HA -0.012 4.627 4.640 -0.002 0.000 0.229 119 D C 1.215 177.535 176.300 0.033 0.000 1.188 119 D CA 0.615 54.660 54.000 0.075 0.000 1.028 119 D CB 0.569 41.406 40.800 0.063 0.000 1.087 119 D HN 0.775 nan 8.370 nan 0.000 0.510 120 T N 0.764 115.318 114.554 -0.001 0.000 2.803 120 T HA -0.186 4.162 4.350 -0.002 0.000 0.269 120 T C 1.614 176.272 174.700 -0.071 0.000 1.052 120 T CA 0.908 62.989 62.100 -0.032 0.000 1.136 120 T CB -0.042 68.793 68.868 -0.055 0.000 0.864 120 T HN 0.283 nan 8.240 nan 0.000 0.467 121 K N 0.787 121.135 120.400 -0.087 0.000 2.283 121 K HA 0.031 4.350 4.320 -0.002 0.000 0.202 121 K C 2.349 178.854 176.600 -0.159 0.000 1.048 121 K CA 0.994 57.220 56.287 -0.101 0.000 0.948 121 K CB -0.038 32.411 32.500 -0.085 0.000 0.742 121 K HN 0.449 nan 8.250 nan 0.000 0.458 122 K N -0.386 119.851 120.400 -0.272 0.000 2.287 122 K HA 0.017 4.336 4.320 -0.002 0.000 0.199 122 K C 0.666 176.946 176.600 -0.533 0.000 1.061 122 K CA 0.399 56.393 56.287 -0.487 0.000 0.976 122 K CB 0.427 32.450 32.500 -0.796 0.000 0.898 122 K HN 0.011 nan 8.250 nan 0.000 0.492 123 Y N -0.275 120.000 120.300 -0.040 0.000 2.507 123 Y HA 0.274 4.823 4.550 -0.003 0.000 0.254 123 Y C 0.415 176.283 175.900 -0.054 0.000 1.171 123 Y CA -0.896 57.176 58.100 -0.046 0.000 1.238 123 Y CB 0.122 38.548 38.460 -0.057 0.000 1.148 123 Y HN -0.015 nan 8.280 nan 0.000 0.525 124 c N 0.000 118.621 118.600 0.035 0.000 2.653 124 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 124 c CA 0.000 56.331 56.329 0.003 0.000 1.963 124 c CB 0.000 42.474 42.510 -0.060 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568