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 3bp2_1_A DATA FIRST_RESID 2 DATA SEQUENCE LWQFNGMIKc KIPSSEPLLD FNNYGcYcGL GGSGTPVDDL DRccQTHDNc DATA SEQUENCE YKQAKKLDSc KVLVDNPYTN NYSYScSNNE ITcSSENNAc EAFIcNcDRN DATA SEQUENCE AAIcFSKVPY NKEHKNLDKK Nc 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.983 176.870 0.188 0.000 1.165 2 L CA 0.000 54.995 54.840 0.258 0.000 0.813 2 L CB 0.000 42.213 42.059 0.256 0.000 0.961 3 W N 2.167 123.562 121.300 0.159 0.000 2.302 3 W HA -0.286 4.369 4.660 -0.009 0.000 0.320 3 W C 1.643 178.247 176.519 0.142 0.000 1.241 3 W CA 2.017 59.434 57.345 0.119 0.000 1.264 3 W CB -1.195 28.315 29.460 0.083 0.000 1.154 3 W HN 0.311 nan 8.180 nan 0.000 0.483 4 Q N 0.068 119.463 119.800 -0.676 0.000 2.046 4 Q HA -0.137 4.198 4.340 -0.008 0.000 0.200 4 Q C 2.221 178.162 176.000 -0.099 0.000 0.975 4 Q CA 2.187 57.639 55.803 -0.584 0.000 0.836 4 Q CB -1.187 26.954 28.738 -0.994 0.000 0.896 4 Q HN 0.257 nan 8.270 nan 0.000 0.428 5 F N 1.947 121.796 119.950 -0.169 0.000 2.126 5 F HA -0.247 4.276 4.527 -0.007 0.000 0.299 5 F C 1.916 177.679 175.800 -0.061 0.000 1.096 5 F CA 1.530 59.482 58.000 -0.081 0.000 1.255 5 F CB -0.671 38.344 39.000 0.025 0.000 0.997 5 F HN 0.214 nan 8.300 nan 0.000 0.479 6 N N 0.423 119.101 118.700 -0.035 0.000 2.104 6 N HA -0.168 4.567 4.740 -0.008 0.000 0.190 6 N C 2.108 177.606 175.510 -0.020 0.000 1.024 6 N CA 1.649 54.663 53.050 -0.060 0.000 0.853 6 N CB -0.680 37.848 38.487 0.070 0.000 1.008 6 N HN 0.433 nan 8.380 nan 0.000 0.424 7 G N 0.851 109.693 108.800 0.070 0.000 2.408 7 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.217 7 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.217 7 G C 1.694 176.642 174.900 0.079 0.000 1.150 7 G CA 0.314 45.509 45.100 0.158 0.000 0.776 7 G HN 0.273 nan 8.290 nan 0.000 0.542 8 M N -0.075 119.458 119.600 -0.112 0.000 2.132 8 M HA 0.078 4.553 4.480 -0.008 0.000 0.263 8 M C 2.536 178.755 176.300 -0.135 0.000 1.065 8 M CA 1.105 56.289 55.300 -0.193 0.000 1.122 8 M CB -0.265 32.209 32.600 -0.209 0.000 1.365 8 M HN 0.217 nan 8.290 nan 0.000 0.411 9 I N 0.092 120.538 120.570 -0.206 0.000 2.202 9 I HA -0.305 3.860 4.170 -0.008 0.000 0.242 9 I C 2.133 178.204 176.117 -0.076 0.000 1.091 9 I CA 1.341 62.515 61.300 -0.210 0.000 1.368 9 I CB -0.518 37.297 38.000 -0.309 0.000 1.058 9 I HN 0.254 nan 8.210 nan 0.000 0.410 10 K N 0.135 120.519 120.400 -0.027 0.000 2.211 10 K HA -0.226 4.089 4.320 -0.008 0.000 0.204 10 K C 2.261 178.881 176.600 0.033 0.000 1.047 10 K CA 1.498 57.800 56.287 0.025 0.000 0.935 10 K CB -0.517 32.013 32.500 0.050 0.000 0.728 10 K HN 0.465 nan 8.250 nan 0.000 0.452 11 c N 1.663 120.284 118.600 0.035 0.000 2.457 11 c HA -0.012 4.553 4.570 -0.008 0.000 0.278 11 c C 2.074 176.178 174.090 0.024 0.000 1.309 11 c CA 0.724 57.086 56.329 0.055 0.000 1.735 11 c CB -0.319 42.250 42.510 0.099 0.000 1.992 11 c HN 0.308 nan 8.230 nan 0.000 0.493 12 K N 0.395 120.791 120.400 -0.007 0.000 2.323 12 K HA 0.306 4.621 4.320 -0.008 0.000 0.197 12 K C 0.433 177.034 176.600 0.001 0.000 1.043 12 K CA 0.741 57.020 56.287 -0.013 0.000 0.997 12 K CB 0.294 32.767 32.500 -0.045 0.000 0.807 12 K HN 0.522 nan 8.250 nan 0.000 0.497 13 I N 3.051 123.626 120.570 0.009 0.000 2.698 13 I HA 0.129 4.294 4.170 -0.008 0.000 0.276 13 I C -2.007 174.133 176.117 0.039 0.000 1.166 13 I CA -1.625 59.696 61.300 0.035 0.000 1.101 13 I CB 1.740 39.780 38.000 0.068 0.000 1.305 13 I HN -0.232 nan 8.210 nan 0.000 0.526 14 P HA -0.088 nan 4.420 nan 0.000 0.226 14 P C 1.241 178.556 177.300 0.025 0.000 1.153 14 P CA 1.057 64.174 63.100 0.029 0.000 0.777 14 P CB 0.174 31.890 31.700 0.025 0.000 0.794 15 S N -1.671 114.041 115.700 0.019 0.000 2.528 15 S HA 0.068 4.533 4.470 -0.008 0.000 0.219 15 S C 1.100 175.699 174.600 -0.001 0.000 0.985 15 S CA -0.150 58.052 58.200 0.004 0.000 0.914 15 S CB -0.668 62.527 63.200 -0.008 0.000 0.776 15 S HN 0.242 nan 8.310 nan 0.000 0.526 16 S N 1.210 116.927 115.700 0.029 0.000 2.651 16 S HA 0.471 4.936 4.470 -0.008 0.000 0.291 16 S C -0.711 173.915 174.600 0.043 0.000 1.141 16 S CA -0.688 57.532 58.200 0.032 0.000 1.027 16 S CB 1.208 64.485 63.200 0.128 0.000 1.043 16 S HN 0.090 nan 8.310 nan 0.000 0.530 17 E N 2.318 122.530 120.200 0.020 0.000 2.267 17 E HA 0.279 4.624 4.350 -0.008 0.000 0.241 17 E C -1.925 174.710 176.600 0.058 0.000 0.950 17 E CA -2.271 54.147 56.400 0.030 0.000 0.776 17 E CB 1.307 31.009 29.700 0.004 0.000 1.207 17 E HN 0.487 nan 8.360 nan 0.000 0.436 18 P HA -0.136 nan 4.420 nan 0.000 0.216 18 P C 1.322 178.704 177.300 0.138 0.000 1.150 18 P CA 0.846 64.077 63.100 0.220 0.000 0.837 18 P CB 0.272 32.052 31.700 0.133 0.000 0.786 19 L N -2.050 119.223 121.223 0.083 0.000 2.549 19 L HA -0.103 4.233 4.340 -0.008 0.000 0.230 19 L C 2.212 179.114 176.870 0.054 0.000 1.162 19 L CA 0.892 55.778 54.840 0.077 0.000 0.834 19 L CB -0.607 41.498 42.059 0.077 0.000 0.947 19 L HN -0.016 nan 8.230 nan 0.000 0.452 20 L N -1.846 119.392 121.223 0.025 0.000 2.435 20 L HA 0.078 4.413 4.340 -0.008 0.000 0.195 20 L C 1.777 178.617 176.870 -0.051 0.000 1.072 20 L CA 0.222 55.058 54.840 -0.006 0.000 0.833 20 L CB -0.316 41.730 42.059 -0.022 0.000 1.081 20 L HN 0.030 nan 8.230 nan 0.000 0.485 21 D N 0.098 120.409 120.400 -0.149 0.000 2.162 21 D HA -0.063 4.572 4.640 -0.008 0.000 0.203 21 D C 1.572 177.557 176.300 -0.525 0.000 0.967 21 D CA 1.449 55.206 54.000 -0.406 0.000 0.840 21 D CB 0.175 40.603 40.800 -0.620 0.000 0.972 21 D HN 0.177 nan 8.370 nan 0.000 0.482 22 F N 0.189 120.131 119.950 -0.014 0.000 2.678 22 F HA 0.209 4.733 4.527 -0.004 0.000 0.305 22 F C 0.813 176.593 175.800 -0.033 0.000 1.090 22 F CA -0.470 57.456 58.000 -0.124 0.000 1.272 22 F CB -0.023 38.791 39.000 -0.309 0.000 1.060 22 F HN -0.241 nan 8.300 nan 0.000 0.576 23 N N 0.538 119.318 118.700 0.132 0.000 2.498 23 N HA 0.079 4.815 4.740 -0.008 0.000 0.287 23 N C -0.203 175.382 175.510 0.124 0.000 1.097 23 N CA -0.112 53.014 53.050 0.127 0.000 0.973 23 N CB 0.334 38.879 38.487 0.097 0.000 1.153 23 N HN -0.000 nan 8.380 nan 0.000 0.472 24 N N 1.330 120.102 118.700 0.119 0.000 2.727 24 N HA -0.270 4.465 4.740 -0.008 0.000 0.251 24 N C -2.019 173.558 175.510 0.112 0.000 1.040 24 N CA 0.740 53.842 53.050 0.086 0.000 0.712 24 N CB -1.230 37.290 38.487 0.054 0.000 0.912 24 N HN 0.462 nan 8.380 nan 0.000 0.545 25 Y N 0.052 120.352 120.300 -0.000 0.000 2.393 25 Y HA 0.582 5.126 4.550 -0.009 0.000 0.341 25 Y C 1.183 177.073 175.900 -0.017 0.000 0.988 25 Y CA 0.607 58.686 58.100 -0.035 0.000 1.078 25 Y CB 1.097 39.506 38.460 -0.086 0.000 1.203 25 Y HN 0.384 nan 8.280 nan 0.000 0.453 26 G N 2.727 111.324 108.800 -0.338 0.000 2.578 26 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.275 26 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.275 26 G C 0.737 175.595 174.900 -0.070 0.000 1.271 26 G CA 0.077 45.059 45.100 -0.196 0.000 0.941 26 G HN 0.940 nan 8.290 nan 0.000 0.564 27 c N -1.507 117.081 118.600 -0.019 0.000 2.563 27 c HA 0.376 4.941 4.570 -0.008 0.000 0.268 27 c C 2.036 175.996 174.090 -0.217 0.000 1.365 27 c CA 1.420 57.675 56.329 -0.124 0.000 1.754 27 c CB -1.058 41.355 42.510 -0.162 0.000 1.932 27 c HN 0.499 nan 8.230 nan 0.000 0.536 28 Y N -1.499 118.839 120.300 0.063 0.000 2.526 28 Y HA 0.249 4.794 4.550 -0.009 0.000 0.265 28 Y C 1.481 177.457 175.900 0.128 0.000 1.092 28 Y CA -0.223 57.932 58.100 0.092 0.000 1.277 28 Y CB -0.102 38.414 38.460 0.093 0.000 1.228 28 Y HN 0.062 nan 8.280 nan 0.000 0.507 29 c N 2.493 121.261 118.600 0.280 0.000 2.492 29 c HA 0.607 5.172 4.570 -0.008 0.000 0.362 29 c C 1.073 175.281 174.090 0.198 0.000 1.207 29 c CA 0.519 56.995 56.329 0.245 0.000 1.626 29 c CB -1.621 41.026 42.510 0.227 0.000 2.239 29 c HN 0.752 nan 8.230 nan 0.000 0.547 30 G N 3.034 111.955 108.800 0.201 0.000 2.343 30 G HA2 -0.012 3.944 3.960 -0.008 0.000 0.562 30 G HA3 -0.012 3.944 3.960 -0.008 0.000 0.562 30 G C -0.841 174.138 174.900 0.131 0.000 1.269 30 G CA -1.151 44.039 45.100 0.150 0.000 1.011 30 G HN 0.596 nan 8.290 nan 0.000 0.498 31 L N 1.853 123.128 121.223 0.087 0.000 2.601 31 L HA 0.335 4.670 4.340 -0.008 0.000 0.277 31 L C 1.871 178.775 176.870 0.056 0.000 1.219 31 L CA 1.622 56.501 54.840 0.064 0.000 0.915 31 L CB -0.471 41.606 42.059 0.030 0.000 1.160 31 L HN 2.342 nan 8.230 nan 0.000 0.494 32 G N 3.031 111.879 108.800 0.080 0.000 2.578 32 G HA2 0.052 4.007 3.960 -0.008 0.000 0.275 32 G HA3 0.052 4.007 3.960 -0.008 0.000 0.275 32 G C 0.114 175.014 174.900 0.001 0.000 1.271 32 G CA -0.281 44.852 45.100 0.054 0.000 0.941 32 G HN 1.483 nan 8.290 nan 0.000 0.564 33 G N -2.756 105.957 108.800 -0.145 0.000 2.249 33 G HA2 0.627 4.582 3.960 -0.008 0.000 0.252 33 G HA3 0.627 4.582 3.960 -0.008 0.000 0.252 33 G C -0.781 173.698 174.900 -0.702 0.000 1.697 33 G CA 0.794 45.565 45.100 -0.549 0.000 0.916 33 G HN 1.819 nan 8.290 nan 0.000 0.725 34 S N -0.692 114.520 115.700 -0.814 0.000 2.671 34 S HA 1.020 5.486 4.470 -0.008 0.000 0.277 34 S C 0.641 175.106 174.600 -0.225 0.000 1.165 34 S CA 0.869 58.856 58.200 -0.355 0.000 0.822 34 S CB 1.535 64.636 63.200 -0.165 0.000 1.150 34 S HN 2.749 nan 8.310 nan 0.000 0.479 35 G N 0.945 109.752 108.800 0.011 0.000 2.584 35 G HA2 -0.150 3.805 3.960 -0.008 0.000 0.229 35 G HA3 -0.150 3.805 3.960 -0.008 0.000 0.229 35 G C -0.531 174.477 174.900 0.181 0.000 1.320 35 G CA -0.239 44.893 45.100 0.054 0.000 0.891 35 G HN 0.887 nan 8.290 nan 0.000 0.573 36 T N 3.554 118.180 114.554 0.120 0.000 2.806 36 T HA 0.580 4.925 4.350 -0.008 0.000 0.290 36 T C -2.166 172.628 174.700 0.156 0.000 0.966 36 T CA -0.376 61.801 62.100 0.129 0.000 1.060 36 T CB 1.503 70.402 68.868 0.051 0.000 0.927 36 T HN 0.507 nan 8.240 nan 0.000 0.485 37 P HA -0.006 nan 4.420 nan 0.000 0.262 37 P C 1.140 178.458 177.300 0.029 0.000 1.182 37 P CA -0.128 63.055 63.100 0.139 0.000 0.761 37 P CB 0.416 32.130 31.700 0.023 0.000 0.795 38 V N 0.429 120.319 119.914 -0.041 0.000 2.591 38 V HA -0.011 4.104 4.120 -0.008 0.000 0.249 38 V C 0.499 176.505 176.094 -0.146 0.000 1.053 38 V CA 1.776 63.952 62.300 -0.207 0.000 1.068 38 V CB -0.865 30.656 31.823 -0.504 0.000 0.689 38 V HN 0.567 nan 8.190 nan 0.000 0.462 39 D N -2.424 117.966 120.400 -0.017 0.000 2.921 39 D HA 0.223 4.858 4.640 -0.008 0.000 0.329 39 D C 0.397 176.749 176.300 0.088 0.000 1.293 39 D CA -0.137 53.908 54.000 0.074 0.000 0.964 39 D CB -0.112 40.794 40.800 0.177 0.000 1.435 39 D HN -0.111 nan 8.370 nan 0.000 0.548 40 D N -0.780 119.675 120.400 0.092 0.000 2.178 40 D HA -0.058 4.577 4.640 -0.008 0.000 0.202 40 D C 1.829 178.177 176.300 0.079 0.000 0.974 40 D CA 0.596 54.639 54.000 0.072 0.000 0.841 40 D CB 0.150 40.990 40.800 0.066 0.000 0.953 40 D HN 0.147 nan 8.370 nan 0.000 0.478 41 L N 1.325 122.597 121.223 0.081 0.000 2.027 41 L HA -0.132 4.203 4.340 -0.008 0.000 0.206 41 L C 1.771 178.685 176.870 0.073 0.000 1.074 41 L CA 1.777 56.622 54.840 0.008 0.000 0.745 41 L CB -0.691 41.247 42.059 -0.202 0.000 0.898 41 L HN -0.178 nan 8.230 nan 0.000 0.433 42 D N -0.853 119.655 120.400 0.180 0.000 2.123 42 D HA -0.212 4.423 4.640 -0.008 0.000 0.196 42 D C 2.307 178.671 176.300 0.106 0.000 0.992 42 D CA 0.851 54.976 54.000 0.208 0.000 0.833 42 D CB -0.058 40.858 40.800 0.193 0.000 0.954 42 D HN 0.083 nan 8.370 nan 0.000 0.455 43 R N -0.022 120.507 120.500 0.048 0.000 2.115 43 R HA -0.052 4.283 4.340 -0.008 0.000 0.230 43 R C 2.267 178.572 176.300 0.009 0.000 1.111 43 R CA 0.511 56.592 56.100 -0.031 0.000 0.976 43 R CB -0.919 29.370 30.300 -0.018 0.000 0.870 43 R HN 0.317 nan 8.270 nan 0.000 0.445 44 c N -0.414 118.246 118.600 0.100 0.000 2.413 44 c HA -0.175 4.390 4.570 -0.008 0.000 0.276 44 c C 2.983 177.202 174.090 0.215 0.000 1.236 44 c CA 0.723 57.158 56.329 0.176 0.000 1.735 44 c CB -1.100 41.641 42.510 0.385 0.000 2.031 44 c HN 0.575 nan 8.230 nan 0.000 0.474 45 c N -0.363 118.400 118.600 0.271 0.000 2.432 45 c HA -0.163 4.402 4.570 -0.008 0.000 0.277 45 c C 2.772 176.954 174.090 0.154 0.000 1.249 45 c CA 1.366 57.869 56.329 0.290 0.000 1.725 45 c CB -1.577 41.113 42.510 0.300 0.000 2.028 45 c HN 0.697 nan 8.230 nan 0.000 0.477 46 Q N 0.532 120.274 119.800 -0.097 0.000 2.030 46 Q HA -0.225 4.111 4.340 -0.008 0.000 0.204 46 Q C 2.085 177.976 176.000 -0.182 0.000 0.986 46 Q CA 2.560 58.064 55.803 -0.499 0.000 0.843 46 Q CB -0.277 27.931 28.738 -0.882 0.000 0.904 46 Q HN 0.657 nan 8.270 nan 0.000 0.420 47 T N 0.464 114.954 114.554 -0.107 0.000 2.665 47 T HA -0.246 4.100 4.350 -0.008 0.000 0.268 47 T C 1.594 176.275 174.700 -0.032 0.000 1.035 47 T CA 1.556 63.623 62.100 -0.056 0.000 1.151 47 T CB -0.631 68.213 68.868 -0.040 0.000 0.862 47 T HN 0.475 nan 8.240 nan 0.000 0.438 48 H N 1.248 120.251 119.070 -0.111 0.000 2.290 48 H HA -0.130 4.422 4.556 -0.008 0.000 0.298 48 H C 1.911 177.101 175.328 -0.231 0.000 1.087 48 H CA 1.983 57.905 56.048 -0.210 0.000 1.291 48 H CB -0.266 29.374 29.762 -0.203 0.000 1.369 48 H HN 0.236 nan 8.280 nan 0.000 0.492 49 D N 0.398 120.725 120.400 -0.121 0.000 2.126 49 D HA -0.166 4.469 4.640 -0.008 0.000 0.190 49 D C 2.046 178.323 176.300 -0.039 0.000 1.001 49 D CA 1.126 55.091 54.000 -0.058 0.000 0.841 49 D CB -0.475 40.417 40.800 0.153 0.000 0.949 49 D HN 0.389 nan 8.370 nan 0.000 0.446 50 N N -0.186 118.501 118.700 -0.022 0.000 2.104 50 N HA -0.148 4.587 4.740 -0.008 0.000 0.190 50 N C 1.950 177.471 175.510 0.017 0.000 1.024 50 N CA 0.715 53.765 53.050 0.000 0.000 0.853 50 N CB -0.851 37.627 38.487 -0.015 0.000 1.008 50 N HN 0.277 nan 8.380 nan 0.000 0.424 51 c N 0.236 118.822 118.600 -0.023 0.000 2.435 51 c HA -0.045 4.520 4.570 -0.008 0.000 0.279 51 c C 2.378 176.582 174.090 0.190 0.000 1.321 51 c CA 0.155 56.522 56.329 0.062 0.000 1.752 51 c CB -1.376 41.083 42.510 -0.086 0.000 1.959 51 c HN 0.342 nan 8.230 nan 0.000 0.500 52 Y N 1.472 121.640 120.300 -0.218 0.000 2.242 52 Y HA -0.027 4.519 4.550 -0.007 0.000 0.291 52 Y C 2.475 178.282 175.900 -0.156 0.000 1.137 52 Y CA 1.246 59.212 58.100 -0.224 0.000 1.181 52 Y CB -0.813 37.440 38.460 -0.346 0.000 0.989 52 Y HN 0.402 nan 8.280 nan 0.000 0.527 53 K N -0.277 120.155 120.400 0.054 0.000 2.097 53 K HA -0.256 4.059 4.320 -0.008 0.000 0.206 53 K C 2.106 178.687 176.600 -0.032 0.000 1.049 53 K CA 1.653 57.943 56.287 0.005 0.000 0.933 53 K CB -0.148 32.368 32.500 0.026 0.000 0.717 53 K HN 0.191 nan 8.250 nan 0.000 0.442 54 Q N 0.536 120.328 119.800 -0.012 0.000 2.172 54 Q HA -0.025 4.310 4.340 -0.008 0.000 0.200 54 Q C 1.750 177.597 176.000 -0.256 0.000 0.964 54 Q CA 1.349 57.104 55.803 -0.080 0.000 0.855 54 Q CB 0.002 28.751 28.738 0.018 0.000 0.918 54 Q HN 0.307 nan 8.270 nan 0.000 0.444 55 A N 0.254 122.950 122.820 -0.208 0.000 2.014 55 A HA -0.106 4.209 4.320 -0.008 0.000 0.218 55 A C 1.813 179.231 177.584 -0.277 0.000 1.163 55 A CA 1.183 53.008 52.037 -0.354 0.000 0.652 55 A CB -0.230 18.699 19.000 -0.117 0.000 0.808 55 A HN 0.298 nan 8.150 nan 0.000 0.449 56 K N -0.188 120.092 120.400 -0.201 0.000 2.217 56 K HA -0.033 4.282 4.320 -0.008 0.000 0.202 56 K C 1.286 177.802 176.600 -0.140 0.000 1.051 56 K CA 1.140 57.333 56.287 -0.156 0.000 0.952 56 K CB -0.040 32.386 32.500 -0.122 0.000 0.736 56 K HN 0.374 nan 8.250 nan 0.000 0.453 57 K N 0.584 120.891 120.400 -0.154 0.000 2.444 57 K HA 0.131 4.446 4.320 -0.008 0.000 0.193 57 K C 0.116 176.619 176.600 -0.162 0.000 1.024 57 K CA 0.063 56.271 56.287 -0.132 0.000 1.077 57 K CB 0.242 32.676 32.500 -0.110 0.000 0.833 57 K HN 0.022 nan 8.250 nan 0.000 0.517 58 L N 1.128 122.219 121.223 -0.220 0.000 2.305 58 L HA 0.058 4.393 4.340 -0.008 0.000 0.281 58 L C 1.016 177.791 176.870 -0.158 0.000 1.085 58 L CA -0.362 54.335 54.840 -0.238 0.000 0.813 58 L CB 1.171 43.001 42.059 -0.383 0.000 1.157 58 L HN 0.016 nan 8.230 nan 0.000 0.436 59 D N 0.791 121.116 120.400 -0.125 0.000 2.106 59 D HA -0.206 4.429 4.640 -0.008 0.000 0.191 59 D C 1.978 178.232 176.300 -0.078 0.000 0.997 59 D CA 2.068 56.017 54.000 -0.085 0.000 0.834 59 D CB 0.315 41.073 40.800 -0.070 0.000 0.956 59 D HN 0.652 nan 8.370 nan 0.000 0.448 60 S N -1.121 114.528 115.700 -0.084 0.000 2.420 60 S HA -0.209 4.257 4.470 -0.008 0.000 0.237 60 S C 2.294 176.857 174.600 -0.062 0.000 1.023 60 S CA 1.119 59.281 58.200 -0.064 0.000 0.991 60 S CB -0.701 62.464 63.200 -0.059 0.000 0.792 60 S HN 0.409 nan 8.310 nan 0.000 0.488 61 c N 1.018 119.565 118.600 -0.088 0.000 2.541 61 c HA 0.262 4.827 4.570 -0.008 0.000 0.284 61 c C 1.576 175.626 174.090 -0.068 0.000 1.341 61 c CA -0.342 55.936 56.329 -0.084 0.000 1.732 61 c CB -0.815 41.620 42.510 -0.125 0.000 2.126 61 c HN 0.454 nan 8.230 nan 0.000 0.505 62 K N 1.466 121.821 120.400 -0.075 0.000 2.620 62 K HA 0.099 4.414 4.320 -0.008 0.000 0.234 62 K C 0.729 177.305 176.600 -0.041 0.000 1.194 62 K CA 0.058 56.311 56.287 -0.058 0.000 1.186 62 K CB -0.174 32.289 32.500 -0.061 0.000 1.270 62 K HN 0.650 nan 8.250 nan 0.000 0.235 63 V N -3.599 116.296 119.914 -0.032 0.000 5.044 63 V HA 0.036 4.151 4.120 -0.008 0.000 0.132 63 V C 0.889 176.975 176.094 -0.013 0.000 1.180 63 V CA -0.466 61.821 62.300 -0.022 0.000 1.156 63 V CB -0.199 31.612 31.823 -0.020 0.000 1.523 63 V HN 0.186 nan 8.190 nan 0.000 0.618 64 L N 2.640 123.853 121.223 -0.016 0.000 2.786 64 L HA 0.190 4.525 4.340 -0.008 0.000 0.250 64 L C 1.883 178.745 176.870 -0.013 0.000 1.151 64 L CA 1.148 55.983 54.840 -0.010 0.000 0.910 64 L CB -0.435 41.617 42.059 -0.011 0.000 1.082 64 L HN 0.472 nan 8.230 nan 0.000 0.433 65 V N 1.287 121.189 119.914 -0.019 0.000 4.224 65 V HA -0.337 3.778 4.120 -0.008 0.000 0.188 65 V C 0.649 176.735 176.094 -0.014 0.000 0.620 65 V CA 1.105 63.396 62.300 -0.015 0.000 0.897 65 V CB -1.283 30.537 31.823 -0.005 0.000 0.921 65 V HN 0.693 nan 8.190 nan 0.000 0.904 66 D N 1.428 121.811 120.400 -0.028 0.000 2.362 66 D HA 0.206 4.841 4.640 -0.008 0.000 0.242 66 D C 0.237 176.509 176.300 -0.046 0.000 1.132 66 D CA 0.179 54.159 54.000 -0.033 0.000 0.907 66 D CB 0.457 41.227 40.800 -0.049 0.000 1.195 66 D HN 0.611 nan 8.370 nan 0.000 0.429 67 N N 2.521 121.198 118.700 -0.037 0.000 2.443 67 N HA 0.191 4.926 4.740 -0.008 0.000 0.269 67 N C -2.068 173.363 175.510 -0.133 0.000 0.985 67 N CA -1.887 51.136 53.050 -0.045 0.000 0.921 67 N CB 1.964 40.483 38.487 0.054 0.000 1.195 67 N HN 0.208 nan 8.380 nan 0.000 0.492 68 P HA -0.136 nan 4.420 nan 0.000 0.216 68 P C 0.771 177.829 177.300 -0.404 0.000 1.153 68 P CA 1.246 64.012 63.100 -0.556 0.000 0.858 68 P CB 0.043 31.198 31.700 -0.908 0.000 0.789 69 Y N -0.170 120.074 120.300 -0.093 0.000 2.465 69 Y HA -0.106 4.439 4.550 -0.008 0.000 0.289 69 Y C 2.077 178.012 175.900 0.057 0.000 1.150 69 Y CA 1.496 59.627 58.100 0.052 0.000 1.293 69 Y CB -1.577 36.940 38.460 0.094 0.000 0.977 69 Y HN 0.163 nan 8.280 nan 0.000 0.556 70 T N -4.584 110.058 114.554 0.147 0.000 3.058 70 T HA 0.082 4.427 4.350 -0.008 0.000 0.278 70 T C 0.450 175.202 174.700 0.087 0.000 0.974 70 T CA -0.439 61.743 62.100 0.137 0.000 0.893 70 T CB -0.468 68.480 68.868 0.133 0.000 1.138 70 T HN 0.090 nan 8.240 nan 0.000 0.529 71 N N 2.954 121.669 118.700 0.025 0.000 2.315 71 N HA -0.088 4.647 4.740 -0.008 0.000 0.270 71 N C -0.595 174.947 175.510 0.054 0.000 1.329 71 N CA 0.447 53.514 53.050 0.028 0.000 0.860 71 N CB 0.023 38.497 38.487 -0.022 0.000 1.095 71 N HN 0.482 nan 8.380 nan 0.000 0.487 72 N N 4.185 122.930 118.700 0.074 0.000 3.188 72 N HA 0.013 4.749 4.740 -0.008 0.000 0.279 72 N C -0.766 174.778 175.510 0.056 0.000 1.213 72 N CA -0.418 52.673 53.050 0.069 0.000 1.138 72 N CB 0.178 38.741 38.487 0.127 0.000 1.417 72 N HN 0.471 nan 8.380 nan 0.000 0.526 73 Y N -0.684 119.635 120.300 0.032 0.000 2.496 73 Y HA 0.651 5.196 4.550 -0.009 0.000 0.325 73 Y C -0.186 175.771 175.900 0.094 0.000 1.271 73 Y CA -0.986 57.142 58.100 0.047 0.000 1.368 73 Y CB 0.463 38.928 38.460 0.009 0.000 1.415 73 Y HN -0.125 nan 8.280 nan 0.000 0.527 74 S N 0.320 116.228 115.700 0.347 0.000 2.566 74 S HA 0.671 5.136 4.470 -0.008 0.000 0.298 74 S C -1.691 173.162 174.600 0.421 0.000 1.083 74 S CA -0.776 57.573 58.200 0.248 0.000 0.978 74 S CB 1.418 64.697 63.200 0.131 0.000 1.073 74 S HN 0.828 nan 8.310 nan 0.000 0.491 75 Y N -1.088 119.329 120.300 0.195 0.000 2.624 75 Y HA 0.757 5.302 4.550 -0.008 0.000 0.334 75 Y C -0.899 175.064 175.900 0.105 0.000 1.155 75 Y CA -1.105 57.089 58.100 0.156 0.000 1.046 75 Y CB 0.607 39.195 38.460 0.212 0.000 1.316 75 Y HN 0.668 nan 8.280 nan 0.000 0.457 76 S N 1.218 116.910 115.700 -0.014 0.000 2.566 76 S HA 0.710 5.175 4.470 -0.008 0.000 0.298 76 S C -1.293 173.374 174.600 0.111 0.000 1.083 76 S CA -0.673 57.466 58.200 -0.102 0.000 0.978 76 S CB 1.589 64.767 63.200 -0.036 0.000 1.073 76 S HN 1.384 nan 8.310 nan 0.000 0.491 77 c N 2.994 121.628 118.600 0.057 0.000 2.322 77 c HA 0.847 5.412 4.570 -0.008 0.000 0.324 77 c C -0.633 173.498 174.090 0.068 0.000 1.249 77 c CA -0.183 56.228 56.329 0.138 0.000 1.453 77 c CB -0.180 42.457 42.510 0.212 0.000 2.145 77 c HN 0.951 nan 8.230 nan 0.000 0.466 78 S N 5.117 120.853 115.700 0.060 0.000 2.733 78 S HA 0.527 4.992 4.470 -0.008 0.000 0.294 78 S C -0.276 174.344 174.600 0.033 0.000 1.149 78 S CA -0.649 57.574 58.200 0.038 0.000 1.034 78 S CB 1.100 64.316 63.200 0.027 0.000 1.015 78 S HN 0.929 nan 8.310 nan 0.000 0.486 79 N N 2.022 120.740 118.700 0.029 0.000 2.782 79 N HA -0.217 4.519 4.740 -0.008 0.000 0.251 79 N C -0.320 175.204 175.510 0.024 0.000 1.101 79 N CA 1.210 54.274 53.050 0.023 0.000 0.764 79 N CB -2.186 36.312 38.487 0.018 0.000 1.122 79 N HN 1.008 nan 8.380 nan 0.000 0.561 80 N N -1.932 116.788 118.700 0.032 0.000 2.869 80 N HA -0.177 4.558 4.740 -0.008 0.000 0.249 80 N C -1.405 174.119 175.510 0.024 0.000 1.104 80 N CA 1.197 54.265 53.050 0.029 0.000 0.760 80 N CB -0.439 38.060 38.487 0.021 0.000 1.108 80 N HN 0.449 nan 8.380 nan 0.000 0.555 81 E N 0.430 120.649 120.200 0.031 0.000 2.222 81 E HA 0.482 4.827 4.350 -0.008 0.000 0.267 81 E C -0.142 176.487 176.600 0.049 0.000 0.884 81 E CA -0.595 55.820 56.400 0.025 0.000 0.764 81 E CB 1.943 31.654 29.700 0.018 0.000 1.169 81 E HN 0.192 nan 8.360 nan 0.000 0.413 82 I N 1.158 121.753 120.570 0.042 0.000 2.437 82 I HA 0.342 4.507 4.170 -0.008 0.000 0.298 82 I C 0.010 176.166 176.117 0.065 0.000 0.984 82 I CA -0.420 60.931 61.300 0.085 0.000 1.214 82 I CB 1.626 39.641 38.000 0.025 0.000 1.365 82 I HN 0.238 nan 8.210 nan 0.000 0.469 83 T N 3.407 118.029 114.554 0.114 0.000 2.879 83 T HA 0.297 4.642 4.350 -0.008 0.000 0.290 83 T C -0.717 174.053 174.700 0.116 0.000 0.993 83 T CA -0.430 61.714 62.100 0.072 0.000 0.975 83 T CB 1.093 69.994 68.868 0.055 0.000 0.981 83 T HN 0.485 nan 8.240 nan 0.000 0.439 84 c N 3.292 121.926 118.600 0.057 0.000 2.415 84 c HA 0.574 5.139 4.570 -0.008 0.000 0.369 84 c C 1.440 175.566 174.090 0.061 0.000 1.279 84 c CA -0.485 55.881 56.329 0.062 0.000 1.886 84 c CB -0.219 42.259 42.510 -0.054 0.000 2.468 84 c HN 1.015 nan 8.230 nan 0.000 0.553 85 S N 3.449 119.207 115.700 0.097 0.000 2.537 85 S HA 0.012 4.478 4.470 -0.008 0.000 0.286 85 S C 1.198 175.830 174.600 0.053 0.000 1.299 85 S CA -0.083 58.162 58.200 0.075 0.000 1.067 85 S CB 0.761 64.015 63.200 0.090 0.000 0.864 85 S HN 0.801 nan 8.310 nan 0.000 0.494 86 S N 2.844 118.566 115.700 0.036 0.000 2.419 86 S HA -0.159 4.306 4.470 -0.008 0.000 0.235 86 S C 1.714 176.333 174.600 0.032 0.000 1.019 86 S CA 1.523 59.739 58.200 0.026 0.000 0.982 86 S CB -0.477 62.734 63.200 0.019 0.000 0.789 86 S HN 0.970 nan 8.310 nan 0.000 0.490 87 E N 1.498 121.723 120.200 0.042 0.000 2.409 87 E HA -0.109 4.236 4.350 -0.008 0.000 0.198 87 E C -0.217 176.414 176.600 0.052 0.000 1.024 87 E CA 0.262 56.688 56.400 0.043 0.000 0.861 87 E CB -0.060 29.667 29.700 0.045 0.000 0.788 87 E HN 0.353 nan 8.360 nan 0.000 0.521 88 N N 2.966 121.703 118.700 0.062 0.000 2.454 88 N HA -0.051 4.684 4.740 -0.008 0.000 0.260 88 N C -0.267 175.270 175.510 0.046 0.000 1.218 88 N CA 0.269 53.360 53.050 0.069 0.000 0.904 88 N CB 0.366 38.899 38.487 0.077 0.000 1.065 88 N HN 0.353 nan 8.380 nan 0.000 0.462 89 N N 0.443 119.171 118.700 0.047 0.000 2.326 89 N HA 0.095 4.830 4.740 -0.008 0.000 0.239 89 N C 0.979 176.508 175.510 0.032 0.000 1.301 89 N CA -0.071 52.998 53.050 0.033 0.000 0.909 89 N CB 0.308 38.812 38.487 0.028 0.000 1.156 89 N HN 0.435 nan 8.380 nan 0.000 0.462 90 A N 0.175 123.010 122.820 0.024 0.000 1.892 90 A HA -0.234 4.082 4.320 -0.008 0.000 0.218 90 A C 2.509 180.122 177.584 0.049 0.000 1.188 90 A CA 1.897 53.952 52.037 0.030 0.000 0.631 90 A CB -1.433 17.574 19.000 0.012 0.000 0.822 90 A HN 0.873 nan 8.150 nan 0.000 0.447 91 c N 0.668 119.282 118.600 0.023 0.000 2.462 91 c HA -0.110 4.455 4.570 -0.008 0.000 0.278 91 c C 2.820 176.937 174.090 0.046 0.000 1.253 91 c CA 1.584 57.920 56.329 0.013 0.000 1.713 91 c CB -1.244 41.256 42.510 -0.016 0.000 2.049 91 c HN 0.779 nan 8.230 nan 0.000 0.477 92 E N 0.822 121.050 120.200 0.047 0.000 2.274 92 E HA -0.039 4.307 4.350 -0.008 0.000 0.194 92 E C 2.001 178.605 176.600 0.006 0.000 0.996 92 E CA 1.298 57.740 56.400 0.070 0.000 0.840 92 E CB -0.362 29.415 29.700 0.128 0.000 0.772 92 E HN 0.680 nan 8.360 nan 0.000 0.491 93 A N 0.922 123.746 122.820 0.006 0.000 1.975 93 A HA 0.018 4.333 4.320 -0.008 0.000 0.215 93 A C 1.859 179.388 177.584 -0.091 0.000 1.170 93 A CA 0.450 52.454 52.037 -0.055 0.000 0.656 93 A CB -0.708 18.283 19.000 -0.016 0.000 0.821 93 A HN 0.342 nan 8.150 nan 0.000 0.449 94 F N 0.928 120.796 119.950 -0.137 0.000 2.102 94 F HA -0.171 4.351 4.527 -0.008 0.000 0.298 94 F C 1.998 177.676 175.800 -0.204 0.000 1.105 94 F CA 1.591 59.502 58.000 -0.148 0.000 1.239 94 F CB 0.030 38.955 39.000 -0.126 0.000 0.991 94 F HN 0.127 nan 8.300 nan 0.000 0.474 95 I N -0.587 119.939 120.570 -0.072 0.000 2.226 95 I HA -0.324 3.841 4.170 -0.008 0.000 0.245 95 I C 2.826 178.672 176.117 -0.453 0.000 1.100 95 I CA 1.202 62.367 61.300 -0.224 0.000 1.374 95 I CB -1.821 36.087 38.000 -0.154 0.000 1.057 95 I HN 0.359 nan 8.210 nan 0.000 0.413 96 c N 1.236 119.414 118.600 -0.702 0.000 2.422 96 c HA -0.186 4.379 4.570 -0.008 0.000 0.279 96 c C 2.693 176.434 174.090 -0.581 0.000 1.305 96 c CA 1.560 57.273 56.329 -1.027 0.000 1.757 96 c CB -1.387 40.569 42.510 -0.923 0.000 1.962 96 c HN 0.558 nan 8.230 nan 0.000 0.499 97 N N -0.514 117.909 118.700 -0.462 0.000 2.171 97 N HA -0.082 4.653 4.740 -0.008 0.000 0.184 97 N C 1.760 177.029 175.510 -0.401 0.000 1.021 97 N CA 2.136 54.943 53.050 -0.405 0.000 0.854 97 N CB -0.476 37.746 38.487 -0.440 0.000 0.994 97 N HN 0.570 nan 8.380 nan 0.000 0.426 98 c N 0.605 118.932 118.600 -0.454 0.000 2.393 98 c HA -0.115 4.450 4.570 -0.008 0.000 0.276 98 c C 2.106 176.049 174.090 -0.245 0.000 1.215 98 c CA 0.950 57.093 56.329 -0.310 0.000 1.743 98 c CB -1.059 41.343 42.510 -0.181 0.000 2.044 98 c HN 0.554 nan 8.230 nan 0.000 0.464 99 D N -0.245 119.960 120.400 -0.326 0.000 2.144 99 D HA -0.098 4.537 4.640 -0.008 0.000 0.200 99 D C 2.271 178.411 176.300 -0.266 0.000 0.978 99 D CA 0.812 54.526 54.000 -0.478 0.000 0.833 99 D CB -0.550 39.975 40.800 -0.457 0.000 0.961 99 D HN 0.495 nan 8.370 nan 0.000 0.470 100 R N 0.592 120.932 120.500 -0.268 0.000 2.070 100 R HA -0.124 4.211 4.340 -0.008 0.000 0.233 100 R C 1.783 177.964 176.300 -0.199 0.000 1.137 100 R CA 1.242 57.214 56.100 -0.213 0.000 0.945 100 R CB -0.001 30.176 30.300 -0.204 0.000 0.845 100 R HN 0.030 nan 8.270 nan 0.000 0.430 101 N N 0.366 118.941 118.700 -0.208 0.000 2.149 101 N HA -0.167 4.568 4.740 -0.008 0.000 0.188 101 N C 1.457 176.831 175.510 -0.227 0.000 1.019 101 N CA 1.609 54.546 53.050 -0.189 0.000 0.857 101 N CB -0.351 38.029 38.487 -0.179 0.000 0.997 101 N HN 0.340 nan 8.380 nan 0.000 0.426 102 A N 0.769 123.411 122.820 -0.297 0.000 1.855 102 A HA 0.110 4.425 4.320 -0.008 0.000 0.215 102 A C 2.342 179.387 177.584 -0.899 0.000 1.191 102 A CA 1.848 53.535 52.037 -0.584 0.000 0.613 102 A CB -1.189 17.442 19.000 -0.615 0.000 0.829 102 A HN 0.281 nan 8.150 nan 0.000 0.442 103 A N 0.399 122.900 122.820 -0.532 0.000 1.870 103 A HA -0.255 4.060 4.320 -0.008 0.000 0.219 103 A C 2.145 179.523 177.584 -0.343 0.000 1.224 103 A CA 2.066 53.835 52.037 -0.447 0.000 0.650 103 A CB -0.954 17.916 19.000 -0.217 0.000 0.836 103 A HN 0.540 nan 8.150 nan 0.000 0.454 104 I N -1.074 119.356 120.570 -0.235 0.000 2.142 104 I HA -0.312 3.853 4.170 -0.008 0.000 0.240 104 I C 2.768 178.820 176.117 -0.108 0.000 1.078 104 I CA 1.472 62.689 61.300 -0.138 0.000 1.343 104 I CB -0.894 37.041 38.000 -0.109 0.000 1.046 104 I HN 0.626 nan 8.210 nan 0.000 0.405 105 c N 1.558 120.071 118.600 -0.144 0.000 2.385 105 c HA -0.263 4.302 4.570 -0.008 0.000 0.275 105 c C 2.887 177.026 174.090 0.083 0.000 1.207 105 c CA 1.001 57.306 56.329 -0.040 0.000 1.760 105 c CB -1.199 41.272 42.510 -0.065 0.000 2.051 105 c HN 0.444 nan 8.230 nan 0.000 0.467 106 F N 2.119 121.968 119.950 -0.168 0.000 2.161 106 F HA -0.081 4.443 4.527 -0.005 0.000 0.300 106 F C 2.881 178.585 175.800 -0.161 0.000 1.089 106 F CA 1.734 59.580 58.000 -0.257 0.000 1.282 106 F CB -1.653 36.993 39.000 -0.589 0.000 1.010 106 F HN 0.460 nan 8.300 nan 0.000 0.485 107 S N -0.888 114.849 115.700 0.061 0.000 2.522 107 S HA -0.067 4.398 4.470 -0.008 0.000 0.227 107 S C 1.569 176.196 174.600 0.045 0.000 0.986 107 S CA 0.517 58.741 58.200 0.039 0.000 0.929 107 S CB -0.168 63.032 63.200 0.000 0.000 0.769 107 S HN 0.151 nan 8.310 nan 0.000 0.529 108 K N 1.286 121.713 120.400 0.045 0.000 2.358 108 K HA 0.312 4.628 4.320 -0.008 0.000 0.197 108 K C 0.110 176.743 176.600 0.055 0.000 1.025 108 K CA 0.094 56.405 56.287 0.041 0.000 1.104 108 K CB 1.087 33.601 32.500 0.023 0.000 0.855 108 K HN 0.522 nan 8.250 nan 0.000 0.531 109 V N -0.844 119.116 119.914 0.077 0.000 2.581 109 V HA 0.604 4.719 4.120 -0.008 0.000 0.303 109 V C -2.533 173.623 176.094 0.103 0.000 1.041 109 V CA -2.963 59.386 62.300 0.082 0.000 0.907 109 V CB 1.271 33.144 31.823 0.083 0.000 0.994 109 V HN -0.110 nan 8.190 nan 0.000 0.442 110 P HA 0.072 nan 4.420 nan 0.000 0.266 110 P C -1.371 176.030 177.300 0.168 0.000 1.186 110 P CA 0.443 63.616 63.100 0.122 0.000 0.767 110 P CB -0.017 31.744 31.700 0.101 0.000 0.820 111 Y N 2.491 122.827 120.300 0.059 0.000 2.334 111 Y HA 0.312 4.853 4.550 -0.014 0.000 0.336 111 Y C -0.275 175.693 175.900 0.114 0.000 0.960 111 Y CA -0.666 57.468 58.100 0.057 0.000 1.164 111 Y CB 0.646 39.100 38.460 -0.009 0.000 1.155 111 Y HN 0.250 nan 8.280 nan 0.000 0.478 112 N N 6.813 125.535 118.700 0.035 0.000 2.527 112 N HA 0.105 4.840 4.740 -0.008 0.000 0.236 112 N C 0.369 175.782 175.510 -0.161 0.000 0.999 112 N CA -0.369 52.654 53.050 -0.044 0.000 0.935 112 N CB 1.385 39.793 38.487 -0.131 0.000 1.132 112 N HN 0.758 nan 8.380 nan 0.000 0.511 113 K N 1.021 121.421 120.400 -0.001 0.000 2.504 113 K HA -0.055 4.260 4.320 -0.008 0.000 0.195 113 K C 0.942 177.462 176.600 -0.133 0.000 1.036 113 K CA 0.802 57.118 56.287 0.048 0.000 0.984 113 K CB 0.216 32.822 32.500 0.177 0.000 0.788 113 K HN 0.315 nan 8.250 nan 0.000 0.488 114 E N 1.335 121.361 120.200 -0.290 0.000 2.418 114 E HA -0.181 4.164 4.350 -0.008 0.000 0.197 114 E C 0.545 176.942 176.600 -0.337 0.000 1.026 114 E CA 1.077 57.287 56.400 -0.317 0.000 0.862 114 E CB -0.501 28.994 29.700 -0.343 0.000 0.799 114 E HN 0.705 nan 8.360 nan 0.000 0.518 115 H N -0.015 118.830 119.070 -0.375 0.000 2.551 115 H HA 0.226 4.781 4.556 -0.001 0.000 0.271 115 H C 0.287 175.178 175.328 -0.728 0.000 0.984 115 H CA -0.406 55.272 56.048 -0.616 0.000 1.164 115 H CB 0.511 29.710 29.762 -0.939 0.000 1.437 115 H HN -0.107 nan 8.280 nan 0.000 0.550 116 K N 1.262 121.449 120.400 -0.356 0.000 2.249 116 K HA 0.063 4.378 4.320 -0.008 0.000 0.280 116 K C -0.323 176.219 176.600 -0.098 0.000 1.033 116 K CA -0.238 55.951 56.287 -0.165 0.000 0.946 116 K CB 0.271 32.777 32.500 0.010 0.000 1.005 116 K HN 0.194 nan 8.250 nan 0.000 0.469 117 N N 1.634 120.298 118.700 -0.059 0.000 2.708 117 N HA -0.219 4.516 4.740 -0.008 0.000 0.255 117 N C -1.020 174.459 175.510 -0.052 0.000 1.046 117 N CA 0.295 53.323 53.050 -0.037 0.000 0.715 117 N CB -0.753 37.722 38.487 -0.019 0.000 0.895 117 N HN 0.439 nan 8.380 nan 0.000 0.545 118 L N 0.024 121.204 121.223 -0.071 0.000 2.421 118 L HA 0.243 4.578 4.340 -0.008 0.000 0.263 118 L C 0.529 177.367 176.870 -0.053 0.000 1.122 118 L CA -0.242 54.556 54.840 -0.070 0.000 0.804 118 L CB 0.773 42.769 42.059 -0.105 0.000 1.150 118 L HN 0.239 nan 8.230 nan 0.000 0.457 119 D N 2.769 123.141 120.400 -0.046 0.000 2.325 119 D HA 0.014 4.649 4.640 -0.008 0.000 0.251 119 D C 0.400 176.671 176.300 -0.048 0.000 1.196 119 D CA -0.338 53.639 54.000 -0.039 0.000 0.866 119 D CB 1.237 42.019 40.800 -0.030 0.000 1.101 119 D HN 0.327 nan 8.370 nan 0.000 0.476 120 K N 2.887 123.257 120.400 -0.049 0.000 2.574 120 K HA -0.085 4.230 4.320 -0.008 0.000 0.193 120 K C 1.149 177.716 176.600 -0.054 0.000 1.035 120 K CA 0.446 56.696 56.287 -0.061 0.000 0.982 120 K CB 0.030 32.492 32.500 -0.064 0.000 0.795 120 K HN 0.388 nan 8.250 nan 0.000 0.491 121 K N 0.577 120.952 120.400 -0.041 0.000 2.487 121 K HA 0.078 4.393 4.320 -0.008 0.000 0.192 121 K C 0.751 177.331 176.600 -0.034 0.000 1.027 121 K CA 0.195 56.463 56.287 -0.033 0.000 1.054 121 K CB 0.240 32.725 32.500 -0.025 0.000 0.824 121 K HN 0.099 nan 8.250 nan 0.000 0.510 122 N N -0.226 118.448 118.700 -0.043 0.000 2.270 122 N HA 0.038 4.773 4.740 -0.008 0.000 0.198 122 N C -0.269 175.210 175.510 -0.051 0.000 1.117 122 N CA 0.173 53.197 53.050 -0.044 0.000 0.845 122 N CB 0.283 38.740 38.487 -0.050 0.000 0.980 122 N HN 0.077 nan 8.380 nan 0.000 0.486 123 c N 0.000 118.567 118.600 -0.055 0.000 2.653 123 c HA 0.000 4.565 4.570 -0.008 0.000 0.325 123 c CA 0.000 56.291 56.329 -0.064 0.000 1.963 123 c CB 0.000 42.445 42.510 -0.109 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568