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 3p2p_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLSG cXXXXXYPYT 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 0.000 177.537 177.584 -0.078 0.000 1.274 1 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 1 A CB 0.000 19.043 19.000 0.071 0.000 0.831 2 L N 1.331 122.661 121.223 0.179 0.000 2.083 2 L HA -0.110 4.413 4.340 0.305 0.000 0.209 2 L C 2.617 179.653 176.870 0.276 0.000 1.083 2 L CA 2.839 57.851 54.840 0.287 0.000 0.752 2 L CB -0.430 41.866 42.059 0.395 0.000 0.899 2 L HN 0.945 nan 8.230 nan 0.000 0.433 3 W N -0.293 121.098 121.300 0.153 0.000 2.342 3 W HA -0.220 4.622 4.660 0.304 0.000 0.297 3 W C 1.802 178.385 176.519 0.105 0.000 1.213 3 W CA 1.045 58.462 57.345 0.120 0.000 1.251 3 W CB -1.499 28.012 29.460 0.085 0.000 1.136 3 W HN 0.329 nan 8.180 nan 0.000 0.526 4 Q N -0.311 119.015 119.800 -0.791 0.000 2.230 4 Q HA -0.136 4.386 4.340 0.305 0.000 0.202 4 Q C 2.150 178.012 176.000 -0.230 0.000 0.963 4 Q CA 1.432 56.820 55.803 -0.693 0.000 0.866 4 Q CB -0.730 27.332 28.738 -1.127 0.000 0.931 4 Q HN 0.167 nan 8.270 nan 0.000 0.452 5 F N 1.962 121.789 119.950 -0.205 0.000 2.113 5 F HA -0.112 4.600 4.527 0.307 0.000 0.297 5 F C 1.972 177.715 175.800 -0.094 0.000 1.103 5 F CA 1.236 59.168 58.000 -0.113 0.000 1.248 5 F CB -0.027 38.978 39.000 0.010 0.000 0.999 5 F HN -0.139 nan 8.300 nan 0.000 0.475 6 R N 0.571 121.051 120.500 -0.035 0.000 2.091 6 R HA -0.117 4.406 4.340 0.305 0.000 0.238 6 R C 2.566 178.824 176.300 -0.071 0.000 1.136 6 R CA 1.511 57.556 56.100 -0.090 0.000 0.959 6 R CB -1.427 28.919 30.300 0.076 0.000 0.856 6 R HN 0.264 nan 8.270 nan 0.000 0.437 7 S N 0.335 116.030 115.700 -0.009 0.000 2.368 7 S HA -0.082 4.571 4.470 0.305 0.000 0.225 7 S C 1.942 176.534 174.600 -0.012 0.000 1.030 7 S CA 1.219 59.441 58.200 0.037 0.000 0.999 7 S CB -0.132 63.150 63.200 0.136 0.000 0.844 7 S HN 0.247 nan 8.310 nan 0.000 0.459 8 M N 0.694 120.222 119.600 -0.120 0.000 2.080 8 M HA -0.125 4.538 4.480 0.305 0.000 0.260 8 M C 1.999 178.199 176.300 -0.167 0.000 1.068 8 M CA 1.556 56.763 55.300 -0.156 0.000 1.109 8 M CB -0.734 31.747 32.600 -0.198 0.000 1.342 8 M HN 0.313 nan 8.290 nan 0.000 0.405 9 I N -0.286 120.124 120.570 -0.267 0.000 2.264 9 I HA -0.317 4.036 4.170 0.305 0.000 0.248 9 I C 2.362 178.369 176.117 -0.184 0.000 1.111 9 I CA 1.265 62.375 61.300 -0.317 0.000 1.382 9 I CB -0.526 37.189 38.000 -0.476 0.000 1.060 9 I HN 0.255 nan 8.210 nan 0.000 0.418 10 K N 0.103 120.435 120.400 -0.113 0.000 2.283 10 K HA -0.183 4.320 4.320 0.305 0.000 0.202 10 K C 2.287 178.857 176.600 -0.049 0.000 1.048 10 K CA 1.404 57.650 56.287 -0.068 0.000 0.948 10 K CB -0.322 32.160 32.500 -0.030 0.000 0.742 10 K HN 0.514 nan 8.250 nan 0.000 0.458 11 c N 0.462 119.040 118.600 -0.036 0.000 2.489 11 c HA 0.076 4.828 4.570 0.305 0.000 0.279 11 c C 2.794 176.861 174.090 -0.039 0.000 1.266 11 c CA 1.091 57.413 56.329 -0.013 0.000 1.707 11 c CB -0.708 41.823 42.510 0.035 0.000 2.059 11 c HN 0.454 nan 8.230 nan 0.000 0.481 12 A N 0.173 122.950 122.820 -0.072 0.000 1.968 12 A HA 0.261 4.764 4.320 0.305 0.000 0.217 12 A C 1.114 178.653 177.584 -0.076 0.000 1.169 12 A CA 1.209 53.197 52.037 -0.082 0.000 0.638 12 A CB -0.453 18.476 19.000 -0.117 0.000 0.812 12 A HN 0.698 nan 8.150 nan 0.000 0.446 13 I N 0.726 121.244 120.570 -0.088 0.000 2.668 13 I HA 0.236 4.588 4.170 0.305 0.000 0.276 13 I C -2.885 173.194 176.117 -0.064 0.000 1.139 13 I CA -2.060 59.201 61.300 -0.065 0.000 1.133 13 I CB 1.812 39.771 38.000 -0.069 0.000 1.327 13 I HN -0.051 nan 8.210 nan 0.000 0.520 14 P HA 0.222 nan 4.420 nan 0.000 0.271 14 P C 0.969 178.223 177.300 -0.077 0.000 1.220 14 P CA 0.588 63.653 63.100 -0.059 0.000 0.768 14 P CB 1.126 32.804 31.700 -0.037 0.000 0.848 15 G N 1.505 110.229 108.800 -0.127 0.000 2.278 15 G HA2 -0.208 3.935 3.960 0.305 0.000 0.210 15 G HA3 -0.208 3.935 3.960 0.305 0.000 0.210 15 G C 0.569 175.208 174.900 -0.436 0.000 1.000 15 G CA -0.205 44.796 45.100 -0.165 0.000 0.635 15 G HN 0.564 nan 8.290 nan 0.000 0.495 16 S N 1.198 116.695 115.700 -0.338 0.000 2.569 16 S HA 0.458 5.111 4.470 0.305 0.000 0.274 16 S C 0.131 174.333 174.600 -0.664 0.000 1.353 16 S CA 0.336 58.345 58.200 -0.318 0.000 1.023 16 S CB 0.101 63.283 63.200 -0.029 0.000 0.876 16 S HN 0.469 nan 8.310 nan 0.000 0.540 17 H N 1.082 120.207 119.070 0.092 0.000 2.439 17 H HA 0.196 4.930 4.556 0.296 0.000 0.228 17 H C -2.255 173.135 175.328 0.103 0.000 1.423 17 H CA -1.562 54.520 56.048 0.057 0.000 1.386 17 H CB 0.344 30.103 29.762 -0.006 0.000 1.641 17 H HN 0.385 nan 8.280 nan 0.000 0.508 18 P HA -0.232 nan 4.420 nan 0.000 0.217 18 P C 1.768 179.211 177.300 0.238 0.000 1.158 18 P CA 1.051 64.360 63.100 0.348 0.000 0.887 18 P CB 0.432 32.217 31.700 0.142 0.000 0.792 19 L N -1.844 119.480 121.223 0.168 0.000 2.191 19 L HA -0.101 4.422 4.340 0.305 0.000 0.212 19 L C 2.409 179.344 176.870 0.109 0.000 1.103 19 L CA 1.535 56.461 54.840 0.142 0.000 0.769 19 L CB -0.657 41.478 42.059 0.127 0.000 0.908 19 L HN 0.121 nan 8.230 nan 0.000 0.438 20 M N -4.164 115.484 119.600 0.080 0.000 2.449 20 M HA 0.172 4.835 4.480 0.305 0.000 0.262 20 M C 0.912 177.170 176.300 -0.070 0.000 1.152 20 M CA 0.230 55.543 55.300 0.022 0.000 1.104 20 M CB -0.059 32.544 32.600 0.004 0.000 1.416 20 M HN -0.128 nan 8.290 nan 0.000 0.519 21 D N 1.897 122.174 120.400 -0.206 0.000 2.113 21 D HA 0.026 4.849 4.640 0.305 0.000 0.206 21 D C 1.361 177.201 176.300 -0.767 0.000 0.979 21 D CA 1.528 55.113 54.000 -0.691 0.000 0.862 21 D CB -0.335 39.668 40.800 -1.328 0.000 1.013 21 D HN 0.433 nan 8.370 nan 0.000 0.455 22 F N 0.340 120.279 119.950 -0.019 0.000 2.725 22 F HA 0.186 4.901 4.527 0.313 0.000 0.303 22 F C 0.513 176.324 175.800 0.019 0.000 1.167 22 F CA -0.207 57.730 58.000 -0.105 0.000 1.403 22 F CB -0.829 38.021 39.000 -0.250 0.000 1.077 22 F HN -0.238 nan 8.300 nan 0.000 0.537 23 N N 0.878 119.649 118.700 0.119 0.000 2.446 23 N HA 0.266 5.189 4.740 0.305 0.000 0.265 23 N C -0.598 175.001 175.510 0.149 0.000 0.975 23 N CA -0.314 52.834 53.050 0.163 0.000 0.928 23 N CB 0.285 38.864 38.487 0.154 0.000 1.160 23 N HN 0.044 nan 8.380 nan 0.000 0.495 24 N N 2.196 120.997 118.700 0.169 0.000 2.846 24 N HA -0.234 4.689 4.740 0.305 0.000 0.249 24 N C -2.229 173.380 175.510 0.165 0.000 1.090 24 N CA 0.528 53.663 53.050 0.140 0.000 0.674 24 N CB -1.229 37.318 38.487 0.099 0.000 0.938 24 N HN 0.577 nan 8.380 nan 0.000 0.559 25 Y N 0.286 120.602 120.300 0.026 0.000 2.504 25 Y HA 0.615 5.278 4.550 0.189 0.000 0.344 25 Y C 0.796 176.699 175.900 0.006 0.000 1.023 25 Y CA 0.686 58.775 58.100 -0.018 0.000 1.020 25 Y CB 1.267 39.681 38.460 -0.077 0.000 1.282 25 Y HN 0.573 nan 8.280 nan 0.000 0.454 26 G N 2.128 110.768 108.800 -0.266 0.000 2.645 26 G HA2 -0.284 3.859 3.960 0.305 0.000 0.246 26 G HA3 -0.284 3.859 3.960 0.305 0.000 0.246 26 G C 0.376 175.287 174.900 0.019 0.000 1.322 26 G CA -0.110 44.925 45.100 -0.109 0.000 0.898 26 G HN 1.090 nan 8.290 nan 0.000 0.573 27 c N -1.092 117.584 118.600 0.126 0.000 2.926 27 c HA 0.472 5.224 4.570 0.305 0.000 0.272 27 c C 1.443 175.508 174.090 -0.042 0.000 1.249 27 c CA 0.933 57.305 56.329 0.071 0.000 1.691 27 c CB -1.074 41.511 42.510 0.125 0.000 1.983 27 c HN 0.490 nan 8.230 nan 0.000 0.615 28 Y N -1.885 118.470 120.300 0.090 0.000 2.610 28 Y HA 0.245 4.975 4.550 0.299 0.000 0.254 28 Y C 0.964 176.964 175.900 0.166 0.000 1.110 28 Y CA -0.466 57.707 58.100 0.122 0.000 1.238 28 Y CB 0.067 38.599 38.460 0.121 0.000 1.322 28 Y HN 0.090 nan 8.280 nan 0.000 0.547 29 c N 2.457 121.242 118.600 0.308 0.000 2.252 29 c HA 0.715 5.468 4.570 0.305 0.000 0.342 29 c C 1.127 175.367 174.090 0.250 0.000 1.110 29 c CA 0.307 56.806 56.329 0.284 0.000 1.581 29 c CB -1.285 41.373 42.510 0.246 0.000 2.087 29 c HN 0.839 nan 8.230 nan 0.000 0.500 30 G N 2.430 111.396 108.800 0.277 0.000 2.342 30 G HA2 -0.029 4.114 3.960 0.305 0.000 0.220 30 G HA3 -0.029 4.114 3.960 0.305 0.000 0.220 30 G C 0.143 175.175 174.900 0.220 0.000 1.243 30 G CA -0.406 44.843 45.100 0.249 0.000 1.083 30 G HN 0.581 nan 8.290 nan 0.000 0.500 31 L N -0.490 120.840 121.223 0.179 0.000 3.296 31 L HA -0.342 4.180 4.340 0.305 0.000 0.220 31 L C 2.570 179.528 176.870 0.146 0.000 3.813 31 L CA 3.172 58.095 54.840 0.138 0.000 0.928 31 L CB -1.442 40.666 42.059 0.082 0.000 2.983 31 L HN 1.750 nan 8.230 nan 0.000 0.463 32 G N -2.861 105.993 108.800 0.089 0.000 2.641 32 G HA2 0.462 4.605 3.960 0.305 0.000 0.211 32 G HA3 0.462 4.605 3.960 0.305 0.000 0.211 32 G C 0.495 175.383 174.900 -0.020 0.000 1.338 32 G CA 0.757 45.901 45.100 0.073 0.000 0.572 32 G HN 1.290 nan 8.290 nan 0.000 1.023 33 G N -0.356 108.362 108.800 -0.137 0.000 2.854 33 G HA2 0.389 4.532 3.960 0.305 0.000 0.686 33 G HA3 0.389 4.532 3.960 0.305 0.000 0.686 33 G C -0.166 174.315 174.900 -0.697 0.000 1.202 33 G CA 0.446 45.281 45.100 -0.442 0.000 0.878 33 G HN 1.916 nan 8.290 nan 0.000 0.583 34 S N 0.872 116.108 115.700 -0.772 0.000 2.615 34 S HA 1.093 5.746 4.470 0.305 0.000 0.269 34 S C 0.692 175.125 174.600 -0.278 0.000 1.161 34 S CA 0.459 58.364 58.200 -0.491 0.000 0.817 34 S CB 1.533 64.636 63.200 -0.161 0.000 1.131 34 S HN 3.180 nan 8.310 nan 0.000 0.467 35 G N 0.434 109.251 108.800 0.029 0.000 2.451 35 G HA2 0.110 4.253 3.960 0.305 0.000 0.208 35 G HA3 0.110 4.253 3.960 0.305 0.000 0.208 35 G C -0.624 174.439 174.900 0.271 0.000 1.248 35 G CA -0.324 44.841 45.100 0.108 0.000 0.989 35 G HN 1.521 nan 8.290 nan 0.000 0.559 36 T N 3.750 118.418 114.554 0.190 0.000 2.749 36 T HA 0.617 5.149 4.350 0.305 0.000 0.287 36 T C -2.415 172.385 174.700 0.167 0.000 0.970 36 T CA -0.651 61.542 62.100 0.156 0.000 0.980 36 T CB 1.767 70.681 68.868 0.077 0.000 0.924 36 T HN 0.555 nan 8.240 nan 0.000 0.456 37 P HA 0.062 nan 4.420 nan 0.000 0.268 37 P C 1.210 178.519 177.300 0.016 0.000 1.204 37 P CA -0.339 62.806 63.100 0.075 0.000 0.768 37 P CB 0.549 32.204 31.700 -0.074 0.000 0.842 38 V N -0.702 119.188 119.914 -0.040 0.000 3.306 38 V HA 0.077 4.379 4.120 0.305 0.000 0.264 38 V C 0.313 176.352 176.094 -0.092 0.000 1.149 38 V CA 1.226 63.418 62.300 -0.179 0.000 1.143 38 V CB -1.233 30.269 31.823 -0.534 0.000 0.767 38 V HN 0.665 nan 8.190 nan 0.000 0.476 39 D N -2.370 118.040 120.400 0.017 0.000 2.871 39 D HA 0.063 4.886 4.640 0.305 0.000 0.330 39 D C 0.357 176.718 176.300 0.101 0.000 1.364 39 D CA -0.012 54.043 54.000 0.092 0.000 0.759 39 D CB 0.444 41.362 40.800 0.197 0.000 1.325 39 D HN -0.011 nan 8.370 nan 0.000 0.452 40 E N -0.058 120.205 120.200 0.105 0.000 2.048 40 E HA -0.141 4.391 4.350 0.305 0.000 0.202 40 E C 1.899 178.565 176.600 0.109 0.000 1.021 40 E CA 1.544 57.999 56.400 0.091 0.000 0.825 40 E CB -0.094 29.654 29.700 0.079 0.000 0.756 40 E HN 0.393 nan 8.360 nan 0.000 0.454 41 L N 1.011 122.310 121.223 0.126 0.000 1.971 41 L HA -0.265 4.258 4.340 0.305 0.000 0.215 41 L C 2.227 179.157 176.870 0.100 0.000 1.072 41 L CA 2.060 56.933 54.840 0.055 0.000 0.758 41 L CB -0.402 41.584 42.059 -0.122 0.000 0.889 41 L HN 0.218 nan 8.230 nan 0.000 0.433 42 D N -0.429 120.111 120.400 0.233 0.000 2.190 42 D HA -0.236 4.586 4.640 0.305 0.000 0.200 42 D C 2.293 178.658 176.300 0.108 0.000 0.992 42 D CA 1.043 55.178 54.000 0.226 0.000 0.854 42 D CB -0.021 40.899 40.800 0.199 0.000 0.936 42 D HN 0.133 nan 8.370 nan 0.000 0.462 43 R N -0.451 120.090 120.500 0.068 0.000 2.092 43 R HA -0.069 4.453 4.340 0.305 0.000 0.231 43 R C 2.332 178.655 176.300 0.038 0.000 1.119 43 R CA 0.897 56.996 56.100 -0.002 0.000 0.970 43 R CB -0.483 29.823 30.300 0.010 0.000 0.864 43 R HN 0.309 nan 8.270 nan 0.000 0.440 44 c N -0.294 118.391 118.600 0.142 0.000 2.436 44 c HA -0.171 4.581 4.570 0.305 0.000 0.277 44 c C 2.912 177.172 174.090 0.285 0.000 1.241 44 c CA 0.528 57.004 56.329 0.244 0.000 1.721 44 c CB -1.089 41.745 42.510 0.539 0.000 2.043 44 c HN 0.618 nan 8.230 nan 0.000 0.472 45 c N 0.631 119.448 118.600 0.361 0.000 2.385 45 c HA -0.198 4.554 4.570 0.305 0.000 0.275 45 c C 2.670 176.904 174.090 0.239 0.000 1.207 45 c CA 1.772 58.320 56.329 0.365 0.000 1.760 45 c CB -1.643 41.077 42.510 0.349 0.000 2.051 45 c HN 0.729 nan 8.230 nan 0.000 0.467 46 E N 0.251 120.459 120.200 0.014 0.000 2.150 46 E HA -0.189 4.344 4.350 0.305 0.000 0.193 46 E C 1.826 178.387 176.600 -0.066 0.000 0.985 46 E CA 1.601 57.853 56.400 -0.247 0.000 0.814 46 E CB -0.129 29.025 29.700 -0.910 0.000 0.752 46 E HN 0.611 nan 8.360 nan 0.000 0.466 47 T N -0.037 114.509 114.554 -0.013 0.000 2.857 47 T HA -0.139 4.393 4.350 0.305 0.000 0.266 47 T C 1.550 176.271 174.700 0.035 0.000 1.048 47 T CA 1.141 63.244 62.100 0.005 0.000 1.139 47 T CB -0.381 68.483 68.868 -0.006 0.000 0.874 47 T HN 0.381 nan 8.240 nan 0.000 0.455 48 H N 1.005 120.024 119.070 -0.085 0.000 2.293 48 H HA -0.125 4.616 4.556 0.307 0.000 0.300 48 H C 1.902 177.094 175.328 -0.227 0.000 1.082 48 H CA 1.529 57.436 56.048 -0.235 0.000 1.308 48 H CB 0.061 29.671 29.762 -0.253 0.000 1.375 48 H HN 0.194 nan 8.280 nan 0.000 0.495 49 D N 0.078 120.447 120.400 -0.052 0.000 2.106 49 D HA -0.165 4.658 4.640 0.305 0.000 0.191 49 D C 1.918 178.246 176.300 0.047 0.000 0.997 49 D CA 1.308 55.320 54.000 0.019 0.000 0.834 49 D CB -0.580 40.361 40.800 0.236 0.000 0.956 49 D HN 0.519 nan 8.370 nan 0.000 0.448 50 N N -0.495 118.239 118.700 0.057 0.000 2.166 50 N HA -0.132 4.791 4.740 0.305 0.000 0.186 50 N C 1.946 177.504 175.510 0.081 0.000 1.019 50 N CA 0.623 53.714 53.050 0.068 0.000 0.856 50 N CB -0.106 38.411 38.487 0.050 0.000 0.993 50 N HN 0.183 nan 8.380 nan 0.000 0.426 51 c N 0.698 119.333 118.600 0.058 0.000 2.413 51 c HA -0.158 4.594 4.570 0.305 0.000 0.277 51 c C 2.381 176.619 174.090 0.247 0.000 1.228 51 c CA 0.632 57.053 56.329 0.152 0.000 1.731 51 c CB -1.418 41.138 42.510 0.076 0.000 2.042 51 c HN 0.435 nan 8.230 nan 0.000 0.468 52 Y N 2.441 122.684 120.300 -0.095 0.000 2.151 52 Y HA -0.186 4.549 4.550 0.309 0.000 0.284 52 Y C 2.569 178.432 175.900 -0.062 0.000 1.166 52 Y CA 2.206 60.224 58.100 -0.136 0.000 1.163 52 Y CB -1.025 37.267 38.460 -0.279 0.000 0.974 52 Y HN 0.532 nan 8.280 nan 0.000 0.511 53 R N 0.170 120.751 120.500 0.135 0.000 2.120 53 R HA -0.121 4.402 4.340 0.305 0.000 0.234 53 R C 1.269 177.571 176.300 0.003 0.000 1.123 53 R CA 1.977 58.122 56.100 0.075 0.000 0.975 53 R CB -1.166 29.184 30.300 0.083 0.000 0.866 53 R HN 0.243 nan 8.270 nan 0.000 0.446 54 D N 0.378 120.777 120.400 -0.002 0.000 2.323 54 D HA 0.111 4.934 4.640 0.305 0.000 0.209 54 D C 1.586 177.639 176.300 -0.412 0.000 0.973 54 D CA 1.045 54.981 54.000 -0.106 0.000 0.874 54 D CB 0.275 41.108 40.800 0.055 0.000 0.930 54 D HN 0.423 nan 8.370 nan 0.000 0.521 55 A N 2.111 124.733 122.820 -0.331 0.000 1.858 55 A HA -0.187 4.316 4.320 0.305 0.000 0.216 55 A C 1.918 179.265 177.584 -0.395 0.000 1.190 55 A CA 1.068 52.803 52.037 -0.503 0.000 0.617 55 A CB -0.383 18.458 19.000 -0.264 0.000 0.827 55 A HN 0.108 nan 8.150 nan 0.000 0.443 56 K N 0.200 120.465 120.400 -0.225 0.000 2.589 56 K HA -0.142 4.360 4.320 0.305 0.000 0.195 56 K C 0.714 177.216 176.600 -0.164 0.000 1.042 56 K CA 1.133 57.324 56.287 -0.160 0.000 0.940 56 K CB -0.413 32.061 32.500 -0.044 0.000 0.776 56 K HN 0.373 nan 8.250 nan 0.000 0.487 57 N N 0.683 119.252 118.700 -0.218 0.000 2.463 57 N HA 0.031 4.954 4.740 0.305 0.000 0.181 57 N C -0.099 175.305 175.510 -0.176 0.000 1.078 57 N CA 0.469 53.416 53.050 -0.172 0.000 0.902 57 N CB 0.083 38.466 38.487 -0.173 0.000 0.970 57 N HN 0.134 nan 8.380 nan 0.000 0.451 58 L N 0.356 121.437 121.223 -0.236 0.000 2.275 58 L HA 0.406 4.929 4.340 0.305 0.000 0.288 58 L C 0.109 176.861 176.870 -0.197 0.000 1.046 58 L CA -0.757 53.962 54.840 -0.202 0.000 0.805 58 L CB 1.420 43.340 42.059 -0.233 0.000 1.193 58 L HN -0.189 nan 8.230 nan 0.000 0.426 59 S N 2.369 117.986 115.700 -0.138 0.000 2.596 59 S HA 0.218 4.871 4.470 0.305 0.000 0.298 59 S C 1.188 175.681 174.600 -0.179 0.000 1.255 59 S CA 0.403 58.532 58.200 -0.118 0.000 1.083 59 S CB 0.237 63.399 63.200 -0.062 0.000 0.837 59 S HN 1.113 nan 8.310 nan 0.000 0.499 60 G N 1.574 110.223 108.800 -0.253 0.000 2.272 60 G HA2 -0.244 3.898 3.960 0.305 0.000 0.280 60 G HA3 -0.244 3.898 3.960 0.305 0.000 0.280 60 G C 0.065 174.473 174.900 -0.819 0.000 1.067 60 G CA 0.041 44.876 45.100 -0.441 0.000 0.902 60 G HN 0.862 nan 8.290 nan 0.000 0.500 68 P HA -0.144 nan 4.420 nan 0.000 0.218 68 P C 0.967 178.077 177.300 -0.317 0.000 1.148 68 P CA 1.680 64.489 63.100 -0.485 0.000 0.822 68 P CB 0.121 31.000 31.700 -1.367 0.000 0.784 69 Y N -0.310 119.923 120.300 -0.113 0.000 2.509 69 Y HA -0.079 4.654 4.550 0.304 0.000 0.293 69 Y C 2.321 178.281 175.900 0.100 0.000 1.133 69 Y CA 1.274 59.395 58.100 0.036 0.000 1.283 69 Y CB -1.124 37.394 38.460 0.096 0.000 1.001 69 Y HN 0.096 nan 8.280 nan 0.000 0.555 70 T N -3.343 111.369 114.554 0.263 0.000 3.015 70 T HA 0.043 4.576 4.350 0.305 0.000 0.250 70 T C 0.498 175.308 174.700 0.182 0.000 1.057 70 T CA -0.093 62.141 62.100 0.223 0.000 1.066 70 T CB -0.054 68.934 68.868 0.200 0.000 0.959 70 T HN -0.066 nan 8.240 nan 0.000 0.488 71 E N 2.645 122.925 120.200 0.132 0.000 2.217 71 E HA 0.357 4.890 4.350 0.305 0.000 0.279 71 E C -0.926 175.697 176.600 0.039 0.000 1.068 71 E CA -0.130 56.324 56.400 0.089 0.000 0.882 71 E CB 0.449 30.176 29.700 0.044 0.000 1.039 71 E HN 0.260 nan 8.360 nan 0.000 0.418 72 S N 4.682 120.412 115.700 0.049 0.000 2.475 72 S HA 0.389 5.042 4.470 0.305 0.000 0.281 72 S C -0.744 173.834 174.600 -0.037 0.000 1.198 72 S CA -0.633 57.534 58.200 -0.054 0.000 1.063 72 S CB 0.042 63.325 63.200 0.138 0.000 0.972 72 S HN 0.474 nan 8.310 nan 0.000 0.486 73 Y N 0.016 120.342 120.300 0.044 0.000 2.675 73 Y HA 0.849 5.581 4.550 0.303 0.000 0.328 73 Y C -0.225 175.739 175.900 0.106 0.000 1.092 73 Y CA -1.863 56.271 58.100 0.056 0.000 1.190 73 Y CB 0.151 38.624 38.460 0.022 0.000 1.350 73 Y HN 0.418 nan 8.280 nan 0.000 0.525 74 S N 0.702 116.661 115.700 0.431 0.000 2.472 74 S HA 0.715 5.367 4.470 0.305 0.000 0.303 74 S C -1.469 173.370 174.600 0.397 0.000 1.099 74 S CA -0.729 57.658 58.200 0.311 0.000 1.077 74 S CB 0.897 64.171 63.200 0.123 0.000 1.031 74 S HN 0.871 nan 8.310 nan 0.000 0.487 75 Y N -0.925 119.464 120.300 0.148 0.000 2.713 75 Y HA 0.794 5.527 4.550 0.306 0.000 0.335 75 Y C -1.014 174.916 175.900 0.050 0.000 1.222 75 Y CA -1.154 56.993 58.100 0.078 0.000 1.061 75 Y CB 0.653 39.167 38.460 0.090 0.000 1.314 75 Y HN 0.733 nan 8.280 nan 0.000 0.453 76 S N 0.090 115.660 115.700 -0.215 0.000 2.588 76 S HA 0.583 5.236 4.470 0.305 0.000 0.275 76 S C -1.743 172.865 174.600 0.014 0.000 1.130 76 S CA -0.746 57.298 58.200 -0.261 0.000 0.855 76 S CB 1.497 64.620 63.200 -0.127 0.000 1.116 76 S HN 1.354 nan 8.310 nan 0.000 0.472 77 c N 2.958 121.558 118.600 0.000 0.000 2.317 77 c HA 0.635 5.388 4.570 0.305 0.000 0.306 77 c C 0.338 174.438 174.090 0.017 0.000 1.087 77 c CA -0.479 55.886 56.329 0.062 0.000 1.529 77 c CB -1.134 41.430 42.510 0.091 0.000 1.880 77 c HN 0.816 nan 8.230 nan 0.000 0.417 78 S N 5.037 120.744 115.700 0.012 0.000 3.900 78 S HA 0.129 4.781 4.470 0.305 0.000 0.248 78 S C 0.190 174.789 174.600 -0.001 0.000 1.310 78 S CA -0.005 58.194 58.200 -0.000 0.000 0.915 78 S CB -0.973 62.225 63.200 -0.003 0.000 1.588 78 S HN 0.944 nan 8.310 nan 0.000 0.472 79 N N 2.168 120.867 118.700 -0.001 0.000 2.614 79 N HA -0.219 4.703 4.740 0.305 0.000 0.276 79 N C 0.520 176.026 175.510 -0.006 0.000 1.119 79 N CA 0.856 53.903 53.050 -0.004 0.000 0.742 79 N CB -1.314 37.170 38.487 -0.006 0.000 0.900 79 N HN 0.811 nan 8.380 nan 0.000 0.549 80 T N -3.705 110.846 114.554 -0.006 0.000 10.068 80 T HA -0.243 4.290 4.350 0.305 0.000 0.348 80 T C 0.058 174.749 174.700 -0.016 0.000 1.887 80 T CA 1.299 63.390 62.100 -0.014 0.000 3.059 80 T CB -0.645 68.212 68.868 -0.017 0.000 2.181 80 T HN 0.440 nan 8.240 nan 0.000 0.815 81 E N 1.640 121.835 120.200 -0.009 0.000 2.301 81 E HA 0.646 5.178 4.350 0.305 0.000 0.275 81 E C -0.038 176.567 176.600 0.009 0.000 1.030 81 E CA -0.308 56.086 56.400 -0.009 0.000 0.852 81 E CB 1.159 30.852 29.700 -0.011 0.000 1.060 81 E HN 0.591 nan 8.360 nan 0.000 0.401 82 I N 1.708 122.281 120.570 0.006 0.000 2.378 82 I HA 0.203 4.556 4.170 0.305 0.000 0.291 82 I C -0.246 175.891 176.117 0.034 0.000 0.992 82 I CA -0.431 60.896 61.300 0.045 0.000 1.154 82 I CB 1.725 39.730 38.000 0.010 0.000 1.315 82 I HN 0.206 nan 8.210 nan 0.000 0.448 83 T N 4.029 118.628 114.554 0.074 0.000 2.812 83 T HA 0.299 4.832 4.350 0.305 0.000 0.282 83 T C -0.558 174.186 174.700 0.074 0.000 0.990 83 T CA -0.442 61.682 62.100 0.039 0.000 0.960 83 T CB 1.019 69.895 68.868 0.013 0.000 0.948 83 T HN 0.459 nan 8.240 nan 0.000 0.438 84 c N 4.298 122.909 118.600 0.017 0.000 2.349 84 c HA 0.314 5.067 4.570 0.305 0.000 0.348 84 c C 1.263 175.358 174.090 0.008 0.000 1.223 84 c CA -1.019 55.312 56.329 0.005 0.000 1.746 84 c CB -1.133 41.315 42.510 -0.104 0.000 2.360 84 c HN 0.851 nan 8.230 nan 0.000 0.533 85 N N 1.939 120.665 118.700 0.043 0.000 2.219 85 N HA -0.111 4.811 4.740 0.305 0.000 0.263 85 N C 1.346 176.864 175.510 0.013 0.000 1.269 85 N CA 0.747 53.815 53.050 0.030 0.000 0.831 85 N CB 0.815 39.332 38.487 0.050 0.000 1.059 85 N HN 0.858 nan 8.380 nan 0.000 0.475 86 S N 2.974 118.677 115.700 0.004 0.000 2.522 86 S HA 0.009 4.662 4.470 0.305 0.000 0.227 86 S C 1.193 175.797 174.600 0.005 0.000 0.986 86 S CA 0.683 58.882 58.200 -0.002 0.000 0.929 86 S CB 0.156 63.353 63.200 -0.006 0.000 0.769 86 S HN 0.587 nan 8.310 nan 0.000 0.529 87 K N 1.011 121.419 120.400 0.014 0.000 2.393 87 K HA 0.247 4.750 4.320 0.305 0.000 0.193 87 K C 0.043 176.660 176.600 0.029 0.000 1.026 87 K CA -0.247 56.051 56.287 0.019 0.000 1.064 87 K CB -0.075 32.437 32.500 0.019 0.000 0.833 87 K HN 0.451 nan 8.250 nan 0.000 0.521 88 N N 2.387 121.109 118.700 0.037 0.000 2.353 88 N HA -0.103 4.820 4.740 0.305 0.000 0.248 88 N C -0.037 175.497 175.510 0.041 0.000 1.240 88 N CA -0.168 52.914 53.050 0.054 0.000 0.862 88 N CB 0.321 38.841 38.487 0.056 0.000 1.086 88 N HN 0.238 nan 8.380 nan 0.000 0.453 89 N N 1.292 120.020 118.700 0.047 0.000 2.285 89 N HA 0.121 5.044 4.740 0.305 0.000 0.262 89 N C 0.785 176.315 175.510 0.033 0.000 1.299 89 N CA 0.039 53.110 53.050 0.034 0.000 0.930 89 N CB 0.171 38.675 38.487 0.029 0.000 1.157 89 N HN 0.473 nan 8.380 nan 0.000 0.532 90 A N -0.534 122.302 122.820 0.027 0.000 1.883 90 A HA -0.193 4.310 4.320 0.305 0.000 0.217 90 A C 2.547 180.168 177.584 0.061 0.000 1.186 90 A CA 1.895 53.955 52.037 0.039 0.000 0.624 90 A CB -1.520 17.496 19.000 0.027 0.000 0.822 90 A HN 0.866 nan 8.150 nan 0.000 0.444 91 c N -0.120 118.496 118.600 0.026 0.000 2.432 91 c HA -0.125 4.627 4.570 0.305 0.000 0.277 91 c C 2.498 176.624 174.090 0.061 0.000 1.249 91 c CA 1.713 58.047 56.329 0.009 0.000 1.725 91 c CB -1.460 41.012 42.510 -0.064 0.000 2.028 91 c HN 0.695 nan 8.230 nan 0.000 0.477 92 E N 0.644 120.885 120.200 0.068 0.000 2.058 92 E HA -0.156 4.377 4.350 0.305 0.000 0.194 92 E C 2.513 179.147 176.600 0.057 0.000 0.997 92 E CA 1.489 57.961 56.400 0.120 0.000 0.801 92 E CB -0.326 29.455 29.700 0.136 0.000 0.746 92 E HN 0.780 nan 8.360 nan 0.000 0.450 93 A N 0.878 123.719 122.820 0.035 0.000 1.908 93 A HA -0.216 4.287 4.320 0.305 0.000 0.218 93 A C 1.975 179.530 177.584 -0.048 0.000 1.181 93 A CA 1.231 53.254 52.037 -0.023 0.000 0.627 93 A CB -0.780 18.216 19.000 -0.007 0.000 0.818 93 A HN 0.271 nan 8.150 nan 0.000 0.445 94 F N 0.747 120.642 119.950 -0.091 0.000 2.026 94 F HA -0.202 4.507 4.527 0.304 0.000 0.296 94 F C 2.161 177.894 175.800 -0.111 0.000 1.133 94 F CA 1.859 59.805 58.000 -0.090 0.000 1.188 94 F CB -0.190 38.766 39.000 -0.073 0.000 0.968 94 F HN 0.139 nan 8.300 nan 0.000 0.476 95 I N -0.394 120.290 120.570 0.190 0.000 2.194 95 I HA -0.368 3.984 4.170 0.305 0.000 0.246 95 I C 2.902 178.916 176.117 -0.172 0.000 1.093 95 I CA 1.306 62.656 61.300 0.083 0.000 1.355 95 I CB -2.105 35.941 38.000 0.078 0.000 1.046 95 I HN 0.397 nan 8.210 nan 0.000 0.413 96 c N 1.591 119.913 118.600 -0.463 0.000 2.413 96 c HA -0.231 4.522 4.570 0.305 0.000 0.276 96 c C 2.693 176.492 174.090 -0.485 0.000 1.236 96 c CA 1.692 57.479 56.329 -0.904 0.000 1.735 96 c CB -1.535 40.511 42.510 -0.774 0.000 2.031 96 c HN 0.570 nan 8.230 nan 0.000 0.474 97 N N -0.544 117.956 118.700 -0.335 0.000 2.149 97 N HA -0.155 4.768 4.740 0.305 0.000 0.188 97 N C 1.680 177.040 175.510 -0.249 0.000 1.019 97 N CA 1.902 54.778 53.050 -0.291 0.000 0.857 97 N CB -0.306 37.990 38.487 -0.318 0.000 0.997 97 N HN 0.565 nan 8.380 nan 0.000 0.426 98 c N 1.037 119.525 118.600 -0.187 0.000 2.413 98 c HA -0.097 4.655 4.570 0.305 0.000 0.276 98 c C 2.143 176.154 174.090 -0.132 0.000 1.236 98 c CA 0.608 56.882 56.329 -0.091 0.000 1.735 98 c CB -0.869 41.685 42.510 0.072 0.000 2.031 98 c HN 0.488 nan 8.230 nan 0.000 0.474 99 D N 0.059 120.352 120.400 -0.178 0.000 2.144 99 D HA -0.101 4.722 4.640 0.305 0.000 0.199 99 D C 2.351 178.537 176.300 -0.191 0.000 0.984 99 D CA 0.863 54.702 54.000 -0.267 0.000 0.834 99 D CB -0.523 40.214 40.800 -0.106 0.000 0.955 99 D HN 0.451 nan 8.370 nan 0.000 0.465 100 R N 0.329 120.695 120.500 -0.223 0.000 2.073 100 R HA -0.067 4.455 4.340 0.305 0.000 0.234 100 R C 1.742 177.916 176.300 -0.211 0.000 1.134 100 R CA 1.199 57.173 56.100 -0.209 0.000 0.952 100 R CB -0.137 30.039 30.300 -0.206 0.000 0.850 100 R HN 0.183 nan 8.270 nan 0.000 0.433 101 N N -0.060 118.514 118.700 -0.211 0.000 2.188 101 N HA -0.122 4.801 4.740 0.305 0.000 0.184 101 N C 1.585 176.943 175.510 -0.254 0.000 1.018 101 N CA 1.263 54.197 53.050 -0.194 0.000 0.858 101 N CB -0.065 38.323 38.487 -0.165 0.000 0.989 101 N HN 0.219 nan 8.380 nan 0.000 0.426 102 A N 0.517 123.124 122.820 -0.355 0.000 1.968 102 A HA 0.160 4.663 4.320 0.305 0.000 0.217 102 A C 2.207 179.188 177.584 -1.005 0.000 1.169 102 A CA 1.439 53.093 52.037 -0.640 0.000 0.638 102 A CB -0.629 17.896 19.000 -0.790 0.000 0.812 102 A HN 0.322 nan 8.150 nan 0.000 0.446 103 A N -0.103 122.341 122.820 -0.626 0.000 1.930 103 A HA 0.065 4.568 4.320 0.305 0.000 0.215 103 A C 2.071 179.448 177.584 -0.345 0.000 1.176 103 A CA 1.190 52.891 52.037 -0.561 0.000 0.632 103 A CB -0.489 18.297 19.000 -0.357 0.000 0.819 103 A HN 0.447 nan 8.150 nan 0.000 0.445 104 I N -0.879 119.540 120.570 -0.252 0.000 2.142 104 I HA -0.321 4.032 4.170 0.305 0.000 0.240 104 I C 2.699 178.749 176.117 -0.111 0.000 1.078 104 I CA 1.289 62.499 61.300 -0.150 0.000 1.343 104 I CB -0.520 37.404 38.000 -0.126 0.000 1.046 104 I HN 0.537 nan 8.210 nan 0.000 0.405 105 c N 1.331 119.852 118.600 -0.133 0.000 2.359 105 c HA -0.269 4.484 4.570 0.305 0.000 0.277 105 c C 2.777 176.942 174.090 0.125 0.000 1.192 105 c CA 1.023 57.338 56.329 -0.023 0.000 1.759 105 c CB -1.177 41.315 42.510 -0.030 0.000 2.038 105 c HN 0.483 nan 8.230 nan 0.000 0.448 106 F N 2.019 121.890 119.950 -0.131 0.000 2.529 106 F HA -0.039 4.685 4.527 0.329 0.000 0.297 106 F C 2.618 178.344 175.800 -0.123 0.000 1.114 106 F CA 1.310 59.216 58.000 -0.157 0.000 1.467 106 F CB -1.528 37.235 39.000 -0.395 0.000 1.096 106 F HN 0.527 nan 8.300 nan 0.000 0.586 107 S N -0.562 115.177 115.700 0.064 0.000 2.456 107 S HA -0.037 4.615 4.470 0.305 0.000 0.224 107 S C 1.725 176.348 174.600 0.038 0.000 1.035 107 S CA 0.184 58.400 58.200 0.025 0.000 0.940 107 S CB -0.188 62.996 63.200 -0.026 0.000 0.799 107 S HN 0.255 nan 8.310 nan 0.000 0.508 108 K N 1.524 121.946 120.400 0.038 0.000 2.459 108 K HA 0.413 4.916 4.320 0.305 0.000 0.193 108 K C 0.425 177.059 176.600 0.056 0.000 1.030 108 K CA 0.388 56.696 56.287 0.035 0.000 1.026 108 K CB 0.218 32.730 32.500 0.020 0.000 0.809 108 K HN 0.514 nan 8.250 nan 0.000 0.504 109 A N 2.243 125.113 122.820 0.083 0.000 2.306 109 A HA 0.447 4.949 4.320 0.305 0.000 0.314 109 A C -2.456 175.188 177.584 0.101 0.000 1.164 109 A CA -1.600 50.493 52.037 0.092 0.000 0.822 109 A CB 0.211 19.275 19.000 0.106 0.000 1.130 109 A HN -0.046 nan 8.150 nan 0.000 0.496 110 P HA 0.220 nan 4.420 nan 0.000 0.280 110 P C -1.356 176.033 177.300 0.149 0.000 1.244 110 P CA 0.080 63.246 63.100 0.110 0.000 0.784 110 P CB 0.357 32.106 31.700 0.082 0.000 0.913 111 Y N 2.767 123.083 120.300 0.026 0.000 2.353 111 Y HA 0.333 4.902 4.550 0.033 0.000 0.340 111 Y C -0.344 175.605 175.900 0.082 0.000 0.972 111 Y CA -0.519 57.592 58.100 0.018 0.000 1.157 111 Y CB 0.657 39.079 38.460 -0.063 0.000 1.157 111 Y HN 0.295 nan 8.280 nan 0.000 0.495 112 N N 6.000 124.665 118.700 -0.057 0.000 2.485 112 N HA 0.153 5.076 4.740 0.305 0.000 0.243 112 N C 0.254 175.597 175.510 -0.279 0.000 0.987 112 N CA -0.579 52.372 53.050 -0.165 0.000 0.940 112 N CB 0.911 39.204 38.487 -0.324 0.000 1.122 112 N HN 0.555 nan 8.380 nan 0.000 0.509 113 K N 1.695 122.028 120.400 -0.111 0.000 2.442 113 K HA -0.114 4.389 4.320 0.305 0.000 0.198 113 K C 0.441 176.960 176.600 -0.134 0.000 1.042 113 K CA 0.842 57.111 56.287 -0.029 0.000 0.958 113 K CB 0.183 32.763 32.500 0.133 0.000 0.766 113 K HN 0.623 nan 8.250 nan 0.000 0.474 114 E N 0.799 120.841 120.200 -0.264 0.000 2.476 114 E HA -0.069 4.464 4.350 0.305 0.000 0.191 114 E C 0.418 176.899 176.600 -0.198 0.000 1.064 114 E CA 0.374 56.635 56.400 -0.231 0.000 0.866 114 E CB -0.311 29.250 29.700 -0.232 0.000 0.952 114 E HN 0.580 nan 8.360 nan 0.000 0.492 115 H N 0.023 118.846 119.070 -0.411 0.000 2.672 115 H HA 0.243 5.008 4.556 0.348 0.000 0.277 115 H C 0.093 174.992 175.328 -0.715 0.000 1.074 115 H CA -0.467 55.200 56.048 -0.635 0.000 1.173 115 H CB 0.914 30.130 29.762 -0.910 0.000 1.558 115 H HN -0.146 nan 8.280 nan 0.000 0.539 116 K N 2.086 122.310 120.400 -0.293 0.000 2.248 116 K HA 0.030 4.533 4.320 0.305 0.000 0.281 116 K C -0.240 176.337 176.600 -0.038 0.000 1.054 116 K CA -0.085 56.149 56.287 -0.088 0.000 0.903 116 K CB 0.332 32.876 32.500 0.074 0.000 1.077 116 K HN 0.470 nan 8.250 nan 0.000 0.474 117 N N 1.740 120.435 118.700 -0.008 0.000 2.815 117 N HA -0.229 4.694 4.740 0.305 0.000 0.249 117 N C -0.229 175.278 175.510 -0.005 0.000 1.114 117 N CA 0.259 53.315 53.050 0.010 0.000 0.717 117 N CB -1.703 36.798 38.487 0.024 0.000 1.074 117 N HN 0.474 nan 8.380 nan 0.000 0.555 118 L N 2.008 123.208 121.223 -0.040 0.000 2.584 118 L HA 0.052 4.575 4.340 0.305 0.000 0.272 118 L C 0.794 177.695 176.870 0.050 0.000 1.195 118 L CA 0.482 55.303 54.840 -0.031 0.000 0.920 118 L CB 0.360 42.348 42.059 -0.119 0.000 1.173 118 L HN 0.061 nan 8.230 nan 0.000 0.489 119 D N 3.542 124.028 120.400 0.144 0.000 2.380 119 D HA -0.097 4.726 4.640 0.305 0.000 0.270 119 D C 1.252 177.613 176.300 0.103 0.000 1.363 119 D CA 0.660 54.740 54.000 0.133 0.000 1.057 119 D CB 0.752 41.645 40.800 0.155 0.000 1.096 119 D HN 0.776 nan 8.370 nan 0.000 0.524 120 T N 1.014 115.590 114.554 0.038 0.000 3.098 120 T HA -0.084 4.449 4.350 0.305 0.000 0.266 120 T C 1.168 175.853 174.700 -0.026 0.000 1.145 120 T CA 0.556 62.659 62.100 0.005 0.000 1.092 120 T CB 0.127 68.983 68.868 -0.020 0.000 0.908 120 T HN 0.056 nan 8.240 nan 0.000 0.526 121 K N 0.626 121.002 120.400 -0.040 0.000 2.493 121 K HA 0.335 4.838 4.320 0.305 0.000 0.207 121 K C 1.089 177.612 176.600 -0.128 0.000 1.033 121 K CA 0.101 56.347 56.287 -0.068 0.000 1.161 121 K CB 0.564 33.034 32.500 -0.051 0.000 0.873 121 K HN 0.622 nan 8.250 nan 0.000 0.491 122 K N -1.680 118.603 120.400 -0.194 0.000 2.614 122 K HA 0.065 4.567 4.320 0.305 0.000 0.183 122 K C 0.224 176.510 176.600 -0.524 0.000 1.792 122 K CA 0.126 56.172 56.287 -0.401 0.000 1.211 122 K CB 0.326 32.486 32.500 -0.566 0.000 1.735 122 K HN -0.096 nan 8.250 nan 0.000 0.587 123 Y N 0.629 120.904 120.300 -0.042 0.000 2.444 123 Y HA 0.335 5.076 4.550 0.318 0.000 0.249 123 Y C 0.849 176.715 175.900 -0.057 0.000 1.134 123 Y CA -0.621 57.446 58.100 -0.055 0.000 1.261 123 Y CB 0.324 38.738 38.460 -0.076 0.000 1.143 123 Y HN 0.016 nan 8.280 nan 0.000 0.523 124 c N 0.000 118.633 118.600 0.054 0.000 2.653 124 c HA 0.000 4.753 4.570 0.305 0.000 0.325 124 c CA 0.000 56.349 56.329 0.034 0.000 1.963 124 c CB 0.000 42.511 42.510 0.001 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568