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 1unq_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMSDVAIVKE GWLHKRGEYI KTWRPRYFLL KNDGTFIGYK ERPQDVDQRE DATA SEQUENCE APLNNFSVAQ CQLMKTERPR PNTFIIRCLQ WTTVIERTFH VETPEEREEW DATA SEQUENCE TTAIQTVADG LKKQEEEE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.610 174.600 0.016 0.000 1.055 0 S CA 0.000 58.209 58.200 0.015 0.000 1.107 0 S CB 0.000 63.208 63.200 0.013 0.000 0.593 1 M N 3.429 123.038 119.600 0.014 0.000 2.334 1 M HA 0.190 4.669 4.480 -0.001 0.000 0.266 1 M C 2.486 178.796 176.300 0.017 0.000 1.082 1 M CA 1.843 57.152 55.300 0.015 0.000 1.141 1 M CB -1.399 31.208 32.600 0.012 0.000 1.380 1 M HN 0.768 nan 8.290 nan 0.000 0.440 2 S N 0.077 115.785 115.700 0.015 0.000 2.402 2 S HA -0.142 4.327 4.470 -0.001 0.000 0.229 2 S C 1.415 176.027 174.600 0.020 0.000 1.021 2 S CA 1.285 59.494 58.200 0.015 0.000 0.974 2 S CB -0.431 62.776 63.200 0.011 0.000 0.800 2 S HN 0.318 nan 8.310 nan 0.000 0.484 3 D N 1.576 121.989 120.400 0.023 0.000 2.219 3 D HA -0.029 4.610 4.640 -0.001 0.000 0.205 3 D C 1.755 178.077 176.300 0.037 0.000 0.970 3 D CA 1.327 55.345 54.000 0.029 0.000 0.851 3 D CB -0.111 40.706 40.800 0.029 0.000 0.943 3 D HN 0.586 nan 8.370 nan 0.000 0.488 4 V N -2.352 117.583 119.914 0.035 0.000 3.444 4 V HA 0.535 4.654 4.120 -0.001 0.000 0.308 4 V C 0.747 176.867 176.094 0.043 0.000 1.371 4 V CA -0.495 61.830 62.300 0.042 0.000 1.141 4 V CB -0.568 31.278 31.823 0.037 0.000 1.037 4 V HN 0.002 nan 8.190 nan 0.000 0.433 5 A N 1.062 123.903 122.820 0.036 0.000 2.498 5 A HA 0.531 4.851 4.320 -0.001 0.000 0.239 5 A C 0.151 177.763 177.584 0.047 0.000 1.068 5 A CA -0.119 51.938 52.037 0.034 0.000 0.766 5 A CB -0.185 18.828 19.000 0.023 0.000 1.003 5 A HN 0.563 nan 8.150 nan 0.000 0.497 6 I N 3.511 124.110 120.570 0.048 0.000 2.379 6 I HA 0.062 4.231 4.170 -0.001 0.000 0.290 6 I C 1.003 177.142 176.117 0.038 0.000 1.063 6 I CA -0.268 61.070 61.300 0.064 0.000 1.351 6 I CB 1.120 39.164 38.000 0.072 0.000 1.410 6 I HN 0.487 nan 8.210 nan 0.000 0.505 7 V N 5.435 125.373 119.914 0.040 0.000 2.407 7 V HA -0.018 4.101 4.120 -0.001 0.000 0.245 7 V C 0.746 176.805 176.094 -0.058 0.000 1.041 7 V CA 1.290 63.587 62.300 -0.004 0.000 1.040 7 V CB -0.370 31.456 31.823 0.006 0.000 0.671 7 V HN 0.731 nan 8.190 nan 0.000 0.455 8 K N 0.184 120.556 120.400 -0.046 0.000 2.557 8 K HA 0.425 4.745 4.320 -0.001 0.000 0.261 8 K C -1.583 174.991 176.600 -0.044 0.000 0.932 8 K CA -0.569 55.599 56.287 -0.199 0.000 0.829 8 K CB 2.001 34.180 32.500 -0.535 0.000 1.358 8 K HN 0.450 nan 8.250 nan 0.000 0.430 9 E N 1.797 121.952 120.200 -0.075 0.000 2.390 9 E HA 0.792 5.141 4.350 -0.001 0.000 0.277 9 E C -0.698 175.886 176.600 -0.026 0.000 0.939 9 E CA -1.313 55.122 56.400 0.058 0.000 0.769 9 E CB 2.290 32.051 29.700 0.102 0.000 1.251 9 E HN 0.714 nan 8.360 nan 0.000 0.450 10 G N 0.742 109.397 108.800 -0.242 0.000 2.325 10 G HA2 0.245 4.204 3.960 -0.001 0.000 0.297 10 G HA3 0.245 4.204 3.960 -0.001 0.000 0.297 10 G C -2.004 172.751 174.900 -0.242 0.000 1.448 10 G CA -1.171 43.848 45.100 -0.135 0.000 0.838 10 G HN 0.415 nan 8.290 nan 0.000 0.579 11 W N -0.035 121.322 121.300 0.095 0.000 2.184 11 W HA 0.607 5.259 4.660 -0.012 0.000 0.338 11 W C 0.435 177.034 176.519 0.133 0.000 1.257 11 W CA 0.129 57.565 57.345 0.151 0.000 1.243 11 W CB 1.366 30.939 29.460 0.189 0.000 1.122 11 W HN 0.626 nan 8.180 nan 0.000 0.585 12 L N -0.687 120.756 121.223 0.366 0.000 2.654 12 L HA 0.533 4.872 4.340 -0.001 0.000 0.257 12 L C -1.100 175.839 176.870 0.115 0.000 1.093 12 L CA -1.480 53.477 54.840 0.196 0.000 0.903 12 L CB 1.057 43.160 42.059 0.072 0.000 1.520 12 L HN 0.298 nan 8.230 nan 0.000 0.402 13 H N 0.477 119.711 119.070 0.273 0.000 2.457 13 H HA 0.566 5.122 4.556 0.001 0.000 0.335 13 H C -1.198 174.362 175.328 0.387 0.000 1.115 13 H CA -0.598 55.647 56.048 0.327 0.000 1.219 13 H CB 2.378 32.288 29.762 0.246 0.000 1.471 13 H HN 0.603 nan 8.280 nan 0.000 0.491 14 K N 2.791 123.475 120.400 0.475 0.000 2.376 14 K HA 0.273 4.592 4.320 -0.001 0.000 0.257 14 K C -0.459 176.168 176.600 0.046 0.000 0.939 14 K CA -0.744 55.613 56.287 0.116 0.000 0.809 14 K CB 1.919 34.455 32.500 0.060 0.000 1.121 14 K HN 0.518 nan 8.250 nan 0.000 0.425 15 R N 2.525 122.855 120.500 -0.283 0.000 2.340 15 R HA 0.217 4.557 4.340 -0.001 0.000 0.300 15 R C 0.032 176.100 176.300 -0.386 0.000 1.069 15 R CA -0.159 55.571 56.100 -0.617 0.000 0.984 15 R CB 0.839 30.465 30.300 -1.124 0.000 1.003 15 R HN 0.875 nan 8.270 nan 0.000 0.459 16 G N 2.056 110.679 108.800 -0.295 0.000 2.554 16 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.238 16 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.238 16 G C 0.421 175.190 174.900 -0.218 0.000 1.259 16 G CA -0.413 44.583 45.100 -0.173 0.000 0.843 16 G HN 0.717 nan 8.290 nan 0.000 0.582 17 E N 0.876 120.981 120.200 -0.159 0.000 2.216 17 E HA -0.023 4.326 4.350 -0.001 0.000 0.192 17 E C 1.147 177.458 176.600 -0.481 0.000 0.988 17 E CA 1.178 57.390 56.400 -0.314 0.000 0.834 17 E CB 0.118 29.635 29.700 -0.305 0.000 0.772 17 E HN 0.751 nan 8.360 nan 0.000 0.479 18 Y N -0.759 119.488 120.300 -0.089 0.000 2.736 18 Y HA 0.304 4.853 4.550 -0.002 0.000 0.272 18 Y C 1.101 176.953 175.900 -0.081 0.000 1.118 18 Y CA -0.225 57.831 58.100 -0.073 0.000 1.248 18 Y CB 0.882 39.313 38.460 -0.049 0.000 1.437 18 Y HN -0.204 nan 8.280 nan 0.000 0.481 19 I N 2.466 123.083 120.570 0.078 0.000 2.282 19 I HA 0.146 4.316 4.170 -0.001 0.000 0.290 19 I C -0.251 175.819 176.117 -0.080 0.000 1.090 19 I CA -0.070 61.230 61.300 -0.000 0.000 1.231 19 I CB 0.616 38.623 38.000 0.013 0.000 1.434 19 I HN -0.009 nan 8.210 nan 0.000 0.487 20 K N 4.873 125.192 120.400 -0.135 0.000 3.192 20 K HA 0.116 4.436 4.320 -0.001 0.000 0.269 20 K C 0.431 176.824 176.600 -0.345 0.000 1.270 20 K CA -0.190 55.941 56.287 -0.260 0.000 1.249 20 K CB -0.288 32.055 32.500 -0.262 0.000 1.528 20 K HN 0.605 nan 8.250 nan 0.000 0.360 21 T N -2.609 111.791 114.554 -0.257 0.000 2.899 21 T HA 0.258 4.608 4.350 -0.001 0.000 0.284 21 T C -0.139 174.392 174.700 -0.280 0.000 1.004 21 T CA -0.813 61.155 62.100 -0.220 0.000 1.043 21 T CB 0.775 69.607 68.868 -0.060 0.000 1.013 21 T HN 0.239 nan 8.240 nan 0.000 0.518 22 W N 1.520 122.788 121.300 -0.053 0.000 2.358 22 W HA 0.474 5.133 4.660 -0.001 0.000 0.307 22 W C 0.742 177.317 176.519 0.092 0.000 1.203 22 W CA -1.015 56.312 57.345 -0.031 0.000 1.279 22 W CB 0.718 30.068 29.460 -0.183 0.000 1.264 22 W HN 0.424 nan 8.180 nan 0.000 0.474 23 R N 4.849 125.601 120.500 0.421 0.000 2.437 23 R HA 0.362 4.701 4.340 -0.001 0.000 0.310 23 R C -2.419 174.159 176.300 0.462 0.000 0.955 23 R CA -2.053 54.267 56.100 0.367 0.000 0.851 23 R CB 1.346 31.779 30.300 0.223 0.000 1.161 23 R HN 0.129 nan 8.270 nan 0.000 0.446 24 P HA 0.131 nan 4.420 nan 0.000 0.276 24 P C -0.856 176.732 177.300 0.480 0.000 1.235 24 P CA -0.169 63.115 63.100 0.307 0.000 0.772 24 P CB 0.980 32.781 31.700 0.169 0.000 0.871 25 R N 2.515 123.345 120.500 0.551 0.000 2.651 25 R HA 0.322 4.661 4.340 -0.001 0.000 0.278 25 R C -1.155 175.316 176.300 0.285 0.000 1.010 25 R CA -0.867 55.502 56.100 0.448 0.000 0.896 25 R CB 1.613 32.216 30.300 0.505 0.000 1.211 25 R HN 0.504 nan 8.270 nan 0.000 0.456 26 Y N 1.994 122.102 120.300 -0.321 0.000 2.367 26 Y HA 0.420 4.974 4.550 0.007 0.000 0.342 26 Y C -1.011 174.751 175.900 -0.231 0.000 0.979 26 Y CA -0.330 57.405 58.100 -0.608 0.000 1.161 26 Y CB 0.560 38.343 38.460 -1.130 0.000 1.155 26 Y HN 0.440 nan 8.280 nan 0.000 0.503 27 F N 5.745 125.370 119.950 -0.541 0.000 2.507 27 F HA 0.638 5.165 4.527 -0.001 0.000 0.327 27 F C -1.088 174.621 175.800 -0.151 0.000 1.068 27 F CA -0.899 56.889 58.000 -0.353 0.000 0.965 27 F CB 1.800 40.432 39.000 -0.614 0.000 1.192 27 F HN 0.362 nan 8.300 nan 0.000 0.476 28 L N 3.744 125.064 121.223 0.162 0.000 2.438 28 L HA 0.608 4.948 4.340 -0.001 0.000 0.270 28 L C -1.917 175.210 176.870 0.428 0.000 0.972 28 L CA -0.820 54.197 54.840 0.294 0.000 0.831 28 L CB 1.719 43.932 42.059 0.258 0.000 1.273 28 L HN 0.554 nan 8.230 nan 0.000 0.405 29 L N 4.940 126.460 121.223 0.495 0.000 2.313 29 L HA 0.583 4.923 4.340 -0.001 0.000 0.283 29 L C -0.978 176.042 176.870 0.249 0.000 1.013 29 L CA 0.005 55.128 54.840 0.472 0.000 0.816 29 L CB 1.251 43.593 42.059 0.472 0.000 1.236 29 L HN 0.520 nan 8.230 nan 0.000 0.419 30 K N 3.126 123.649 120.400 0.204 0.000 2.221 30 K HA 0.375 4.694 4.320 -0.001 0.000 0.243 30 K C 0.301 176.960 176.600 0.099 0.000 0.968 30 K CA -0.935 55.430 56.287 0.129 0.000 0.846 30 K CB 1.361 33.929 32.500 0.114 0.000 1.141 30 K HN 0.495 nan 8.250 nan 0.000 0.434 31 N N 1.719 120.459 118.700 0.067 0.000 2.443 31 N HA -0.146 4.593 4.740 -0.001 0.000 0.184 31 N C 0.600 176.141 175.510 0.052 0.000 1.037 31 N CA 1.168 54.247 53.050 0.049 0.000 0.896 31 N CB -0.059 38.449 38.487 0.034 0.000 0.959 31 N HN 0.572 nan 8.380 nan 0.000 0.442 32 D N -1.424 119.014 120.400 0.063 0.000 2.328 32 D HA 0.113 4.753 4.640 -0.001 0.000 0.226 32 D C 1.204 177.550 176.300 0.077 0.000 1.066 32 D CA 0.540 54.577 54.000 0.062 0.000 0.861 32 D CB -0.334 40.502 40.800 0.059 0.000 0.912 32 D HN 0.165 nan 8.370 nan 0.000 0.521 33 G N 0.094 108.949 108.800 0.091 0.000 2.195 33 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.246 33 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.246 33 G C 0.474 175.470 174.900 0.160 0.000 0.984 33 G CA 0.340 45.503 45.100 0.106 0.000 0.633 33 G HN 0.773 nan 8.290 nan 0.000 0.525 34 T N -1.343 113.310 114.554 0.164 0.000 2.884 34 T HA 0.584 4.934 4.350 -0.001 0.000 0.298 34 T C -0.511 174.385 174.700 0.326 0.000 0.998 34 T CA -0.357 61.864 62.100 0.201 0.000 1.124 34 T CB 1.964 70.908 68.868 0.127 0.000 0.931 34 T HN 1.008 nan 8.240 nan 0.000 0.531 35 F N 5.848 125.906 119.950 0.179 0.000 2.610 35 F HA 0.530 5.057 4.527 -0.001 0.000 0.355 35 F C -0.881 175.075 175.800 0.260 0.000 1.140 35 F CA -2.370 55.795 58.000 0.276 0.000 1.037 35 F CB 0.891 40.089 39.000 0.330 0.000 1.287 35 F HN 0.704 nan 8.300 nan 0.000 0.457 36 I N 2.681 123.190 120.570 -0.100 0.000 2.569 36 I HA 0.917 5.086 4.170 -0.001 0.000 0.296 36 I C -0.280 175.185 176.117 -1.086 0.000 1.028 36 I CA -0.695 60.314 61.300 -0.485 0.000 1.082 36 I CB 1.449 39.228 38.000 -0.367 0.000 1.264 36 I HN 0.614 nan 8.210 nan 0.000 0.429 37 G N 4.786 112.675 108.800 -1.519 0.000 2.481 37 G HA2 0.708 4.667 3.960 -0.001 0.000 0.315 37 G HA3 0.708 4.667 3.960 -0.001 0.000 0.315 37 G C -2.089 172.141 174.900 -1.116 0.000 1.231 37 G CA -0.540 43.411 45.100 -1.916 0.000 0.968 37 G HN 0.639 nan 8.290 nan 0.000 0.482 38 Y N -0.248 119.760 120.300 -0.487 0.000 2.524 38 Y HA 0.428 4.982 4.550 0.007 0.000 0.347 38 Y C 1.268 177.104 175.900 -0.107 0.000 1.005 38 Y CA -1.034 56.926 58.100 -0.234 0.000 1.025 38 Y CB 2.998 41.345 38.460 -0.189 0.000 1.275 38 Y HN 0.586 nan 8.280 nan 0.000 0.460 39 K N 0.494 120.970 120.400 0.127 0.000 2.057 39 K HA -0.025 4.294 4.320 -0.001 0.000 0.206 39 K C -0.306 176.444 176.600 0.250 0.000 1.050 39 K CA 1.314 57.706 56.287 0.175 0.000 0.935 39 K CB 0.298 32.876 32.500 0.131 0.000 0.715 39 K HN 0.599 nan 8.250 nan 0.000 0.439 40 E N 0.872 121.174 120.200 0.170 0.000 2.212 40 E HA 0.125 4.475 4.350 -0.001 0.000 0.268 40 E C -1.079 175.472 176.600 -0.081 0.000 0.902 40 E CA -0.724 55.770 56.400 0.158 0.000 0.779 40 E CB 1.712 31.471 29.700 0.100 0.000 1.172 40 E HN 0.137 nan 8.360 nan 0.000 0.409 41 R N 2.892 123.271 120.500 -0.200 0.000 2.458 41 R HA 0.098 4.437 4.340 -0.001 0.000 0.303 41 R C -2.173 173.822 176.300 -0.507 0.000 1.013 41 R CA -0.966 54.730 56.100 -0.674 0.000 1.026 41 R CB -0.032 29.809 30.300 -0.765 0.000 0.948 41 R HN 0.101 nan 8.270 nan 0.000 0.417 42 P HA 0.016 nan 4.420 nan 0.000 0.268 42 P C -0.733 176.378 177.300 -0.314 0.000 1.205 42 P CA 0.147 62.965 63.100 -0.469 0.000 0.771 42 P CB 0.852 32.173 31.700 -0.631 0.000 0.858 43 Q N 0.840 120.521 119.800 -0.199 0.000 2.189 43 Q HA 0.141 4.480 4.340 -0.001 0.000 0.223 43 Q C -0.424 175.516 176.000 -0.100 0.000 0.828 43 Q CA 0.056 55.778 55.803 -0.135 0.000 0.967 43 Q CB 0.495 29.177 28.738 -0.094 0.000 1.139 43 Q HN 0.597 nan 8.270 nan 0.000 0.497 44 D N -3.573 116.765 120.400 -0.103 0.000 2.665 44 D HA 0.081 4.720 4.640 -0.001 0.000 0.287 44 D C 0.300 176.557 176.300 -0.071 0.000 1.266 44 D CA -0.737 53.221 54.000 -0.071 0.000 0.830 44 D CB 0.482 41.252 40.800 -0.049 0.000 1.356 44 D HN -0.239 nan 8.370 nan 0.000 0.437 45 V N 0.331 120.218 119.914 -0.045 0.000 2.453 45 V HA -0.137 3.983 4.120 -0.001 0.000 0.247 45 V C 1.370 177.450 176.094 -0.023 0.000 1.048 45 V CA 1.946 64.226 62.300 -0.033 0.000 1.049 45 V CB -0.631 31.180 31.823 -0.019 0.000 0.672 45 V HN 0.566 nan 8.190 nan 0.000 0.457 46 D N -0.194 120.193 120.400 -0.022 0.000 2.123 46 D HA -0.201 4.438 4.640 -0.001 0.000 0.196 46 D C 2.306 178.602 176.300 -0.007 0.000 0.992 46 D CA 1.321 55.314 54.000 -0.012 0.000 0.833 46 D CB -0.163 40.630 40.800 -0.013 0.000 0.954 46 D HN 0.519 nan 8.370 nan 0.000 0.455 47 Q N 0.052 119.833 119.800 -0.030 0.000 2.119 47 Q HA -0.106 4.233 4.340 -0.001 0.000 0.201 47 Q C 2.247 178.238 176.000 -0.015 0.000 0.972 47 Q CA 0.804 56.587 55.803 -0.035 0.000 0.847 47 Q CB -0.023 28.657 28.738 -0.096 0.000 0.903 47 Q HN 0.182 nan 8.270 nan 0.000 0.433 48 R N 1.273 121.735 120.500 -0.064 0.000 2.120 48 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 48 R C 1.216 177.613 176.300 0.162 0.000 1.123 48 R CA 1.427 57.519 56.100 -0.012 0.000 0.975 48 R CB 0.086 30.353 30.300 -0.054 0.000 0.866 48 R HN 0.248 nan 8.270 nan 0.000 0.446 49 E N -0.723 119.526 120.200 0.082 0.000 2.511 49 E HA 0.012 4.362 4.350 -0.001 0.000 0.196 49 E C -0.272 176.357 176.600 0.049 0.000 1.066 49 E CA 0.401 56.836 56.400 0.058 0.000 0.871 49 E CB 0.615 30.329 29.700 0.023 0.000 0.863 49 E HN 0.353 nan 8.360 nan 0.000 0.520 50 A N 2.420 125.295 122.820 0.091 0.000 3.248 50 A HA 0.262 4.582 4.320 -0.001 0.000 0.315 50 A C -2.447 175.139 177.584 0.003 0.000 0.974 50 A CA -1.227 50.829 52.037 0.032 0.000 0.939 50 A CB 0.003 19.021 19.000 0.029 0.000 1.061 50 A HN -0.035 nan 8.150 nan 0.000 0.481 51 P HA 0.116 nan 4.420 nan 0.000 0.272 51 P C 0.850 177.931 177.300 -0.364 0.000 1.230 51 P CA -0.389 62.366 63.100 -0.575 0.000 0.788 51 P CB 1.157 32.356 31.700 -0.835 0.000 0.949 52 L N 1.552 122.537 121.223 -0.396 0.000 2.044 52 L HA 0.076 4.415 4.340 -0.001 0.000 0.205 52 L C 0.587 177.283 176.870 -0.289 0.000 1.075 52 L CA 1.671 56.362 54.840 -0.248 0.000 0.747 52 L CB -0.508 41.453 42.059 -0.163 0.000 0.903 52 L HN 0.343 nan 8.230 nan 0.000 0.435 53 N N 0.510 118.941 118.700 -0.447 0.000 2.314 53 N HA 0.290 5.029 4.740 -0.001 0.000 0.304 53 N C -1.306 173.779 175.510 -0.709 0.000 1.073 53 N CA -0.423 52.315 53.050 -0.519 0.000 0.822 53 N CB 1.420 39.714 38.487 -0.322 0.000 1.280 53 N HN 0.049 nan 8.380 nan 0.000 0.489 54 N N 1.551 119.710 118.700 -0.900 0.000 2.542 54 N HA 0.371 5.110 4.740 -0.001 0.000 0.288 54 N C -1.971 173.143 175.510 -0.660 0.000 1.115 54 N CA -0.253 52.424 53.050 -0.623 0.000 0.924 54 N CB 0.667 38.956 38.487 -0.331 0.000 1.526 54 N HN 0.275 nan 8.380 nan 0.000 0.515 55 F N 0.158 120.206 119.950 0.164 0.000 2.598 55 F HA 0.593 5.120 4.527 -0.001 0.000 0.327 55 F C 0.807 176.732 175.800 0.208 0.000 1.057 55 F CA -0.959 57.171 58.000 0.217 0.000 0.957 55 F CB 1.886 41.080 39.000 0.324 0.000 1.278 55 F HN 0.257 nan 8.300 nan 0.000 0.484 56 S N 0.417 116.341 115.700 0.374 0.000 2.478 56 S HA 0.499 4.968 4.470 -0.001 0.000 0.312 56 S C 0.102 174.829 174.600 0.211 0.000 1.094 56 S CA -0.567 57.783 58.200 0.250 0.000 1.081 56 S CB 1.258 64.568 63.200 0.183 0.000 1.007 56 S HN 0.733 nan 8.310 nan 0.000 0.475 57 V N 3.117 123.127 119.914 0.161 0.000 3.633 57 V HA 0.563 4.682 4.120 -0.001 0.000 0.283 57 V C 0.951 177.076 176.094 0.053 0.000 1.305 57 V CA 0.209 62.559 62.300 0.082 0.000 1.153 57 V CB -1.120 30.707 31.823 0.007 0.000 0.950 57 V HN 0.945 nan 8.190 nan 0.000 0.432 58 A N 0.832 123.692 122.820 0.067 0.000 2.567 58 A HA 0.262 4.581 4.320 -0.001 0.000 0.240 58 A C 1.068 178.673 177.584 0.035 0.000 1.053 58 A CA 0.875 52.940 52.037 0.047 0.000 0.755 58 A CB -0.388 18.645 19.000 0.054 0.000 0.978 58 A HN 0.840 nan 8.150 nan 0.000 0.507 59 Q N -0.767 119.045 119.800 0.020 0.000 2.468 59 Q HA -0.256 4.084 4.340 -0.001 0.000 0.256 59 Q C 0.511 176.517 176.000 0.010 0.000 0.984 59 Q CA 0.730 56.540 55.803 0.012 0.000 1.110 59 Q CB -2.868 25.877 28.738 0.012 0.000 1.527 59 Q HN 1.264 nan 8.270 nan 0.000 0.535 60 C N -0.942 118.363 119.300 0.009 0.000 2.649 60 C HA 0.469 4.928 4.460 -0.001 0.000 0.377 60 C C 0.691 175.679 174.990 -0.002 0.000 1.321 60 C CA -0.549 58.472 59.018 0.005 0.000 2.368 60 C CB 0.812 28.551 27.740 -0.002 0.000 2.597 60 C HN 0.368 nan 8.230 nan 0.000 0.678 61 Q N 0.836 120.637 119.800 0.002 0.000 2.274 61 Q HA 0.701 5.040 4.340 -0.001 0.000 0.260 61 Q C -1.144 174.863 176.000 0.012 0.000 0.974 61 Q CA -0.397 55.408 55.803 0.003 0.000 0.876 61 Q CB 1.895 30.636 28.738 0.005 0.000 1.297 61 Q HN 0.739 nan 8.270 nan 0.000 0.446 62 L N 2.983 124.214 121.223 0.013 0.000 2.343 62 L HA 0.506 4.845 4.340 -0.001 0.000 0.278 62 L C -1.129 175.770 176.870 0.048 0.000 0.996 62 L CA -0.530 54.330 54.840 0.033 0.000 0.831 62 L CB 1.328 43.381 42.059 -0.010 0.000 1.232 62 L HN 0.486 nan 8.230 nan 0.000 0.413 63 M N 3.472 123.125 119.600 0.090 0.000 2.311 63 M HA 0.432 4.911 4.480 -0.001 0.000 0.325 63 M C -0.707 175.672 176.300 0.132 0.000 1.061 63 M CA -0.271 55.079 55.300 0.084 0.000 0.957 63 M CB 2.099 34.740 32.600 0.068 0.000 1.646 63 M HN 0.237 nan 8.290 nan 0.000 0.434 64 K N 1.769 122.231 120.400 0.103 0.000 2.213 64 K HA 0.728 5.047 4.320 -0.001 0.000 0.270 64 K C -0.379 176.284 176.600 0.105 0.000 1.002 64 K CA -0.589 55.773 56.287 0.125 0.000 0.868 64 K CB 1.255 33.804 32.500 0.081 0.000 1.093 64 K HN 0.810 nan 8.250 nan 0.000 0.454 65 T N -1.258 113.373 114.554 0.128 0.000 2.901 65 T HA 0.363 4.712 4.350 -0.001 0.000 0.293 65 T C 0.099 174.867 174.700 0.114 0.000 1.084 65 T CA -0.887 61.275 62.100 0.104 0.000 1.008 65 T CB 1.724 70.651 68.868 0.098 0.000 1.170 65 T HN 0.390 nan 8.240 nan 0.000 0.509 66 E N -0.009 120.246 120.200 0.093 0.000 2.630 66 E HA 0.238 4.587 4.350 -0.001 0.000 0.218 66 E C -0.136 176.517 176.600 0.089 0.000 0.977 66 E CA -0.287 56.167 56.400 0.091 0.000 1.038 66 E CB 0.693 30.432 29.700 0.066 0.000 1.051 66 E HN 0.381 nan 8.360 nan 0.000 0.487 67 R N 1.203 121.759 120.500 0.094 0.000 2.628 67 R HA 0.309 4.648 4.340 -0.001 0.000 0.288 67 R C -1.906 174.467 176.300 0.121 0.000 0.980 67 R CA -1.685 54.468 56.100 0.088 0.000 0.891 67 R CB 1.605 31.937 30.300 0.054 0.000 1.188 67 R HN -0.160 nan 8.270 nan 0.000 0.450 68 P HA 0.015 nan 4.420 nan 0.000 0.231 68 P C -0.515 176.861 177.300 0.127 0.000 1.168 68 P CA 0.556 63.733 63.100 0.129 0.000 0.779 68 P CB 0.732 32.517 31.700 0.141 0.000 0.844 69 R N -0.064 120.525 120.500 0.147 0.000 2.807 69 R HA 0.590 4.929 4.340 -0.001 0.000 0.276 69 R C -2.874 173.489 176.300 0.104 0.000 0.979 69 R CA -2.831 53.292 56.100 0.038 0.000 0.928 69 R CB 0.071 30.228 30.300 -0.238 0.000 1.191 69 R HN -0.176 nan 8.270 nan 0.000 0.471 70 P HA -0.053 nan 4.420 nan 0.000 0.267 70 P C -0.606 176.811 177.300 0.196 0.000 1.201 70 P CA 0.098 63.273 63.100 0.125 0.000 0.775 70 P CB 0.317 32.073 31.700 0.093 0.000 0.854 71 N N -2.270 116.509 118.700 0.132 0.000 2.818 71 N HA -0.116 4.623 4.740 -0.001 0.000 0.250 71 N C -0.586 174.992 175.510 0.113 0.000 1.108 71 N CA 1.018 54.109 53.050 0.069 0.000 0.745 71 N CB -2.195 36.253 38.487 -0.066 0.000 1.104 71 N HN 0.382 nan 8.380 nan 0.000 0.557 72 T N 1.078 115.770 114.554 0.229 0.000 2.913 72 T HA 0.630 4.980 4.350 -0.001 0.000 0.287 72 T C 0.190 175.079 174.700 0.316 0.000 1.008 72 T CA -0.342 61.916 62.100 0.264 0.000 1.067 72 T CB 0.775 69.816 68.868 0.289 0.000 0.996 72 T HN 0.262 nan 8.240 nan 0.000 0.513 73 F N 0.241 120.289 119.950 0.164 0.000 2.588 73 F HA 0.821 5.347 4.527 -0.003 0.000 0.310 73 F C -1.434 174.474 175.800 0.181 0.000 1.082 73 F CA -1.627 56.450 58.000 0.129 0.000 0.929 73 F CB 0.933 39.977 39.000 0.072 0.000 1.254 73 F HN 0.328 nan 8.300 nan 0.000 0.455 74 I N 3.826 124.546 120.570 0.250 0.000 2.433 74 I HA 0.443 4.612 4.170 -0.001 0.000 0.292 74 I C -0.712 175.514 176.117 0.182 0.000 1.001 74 I CA -0.798 60.583 61.300 0.134 0.000 1.119 74 I CB 2.065 40.098 38.000 0.055 0.000 1.289 74 I HN 0.563 nan 8.210 nan 0.000 0.438 75 I N 5.833 126.503 120.570 0.167 0.000 2.336 75 I HA 0.414 4.583 4.170 -0.001 0.000 0.292 75 I C 0.114 176.242 176.117 0.017 0.000 0.991 75 I CA -0.561 60.794 61.300 0.093 0.000 1.227 75 I CB 1.338 39.388 38.000 0.083 0.000 1.366 75 I HN 0.521 nan 8.210 nan 0.000 0.466 76 R N 6.679 127.185 120.500 0.009 0.000 2.265 76 R HA 0.664 5.003 4.340 -0.001 0.000 0.328 76 R C -1.116 175.186 176.300 0.003 0.000 0.969 76 R CA -0.288 55.808 56.100 -0.006 0.000 0.832 76 R CB 1.094 31.392 30.300 -0.003 0.000 1.139 76 R HN 0.958 nan 8.270 nan 0.000 0.457 77 C N 2.231 121.535 119.300 0.006 0.000 3.323 77 C HA 0.606 5.065 4.460 -0.001 0.000 0.324 77 C C -1.029 173.994 174.990 0.055 0.000 1.428 77 C CA -1.404 57.636 59.018 0.037 0.000 1.368 77 C CB 0.676 28.453 27.740 0.062 0.000 1.731 77 C HN 0.742 nan 8.230 nan 0.000 0.455 78 L N 1.528 122.796 121.223 0.074 0.000 2.275 78 L HA 0.607 4.946 4.340 -0.001 0.000 0.288 78 L C -0.096 176.859 176.870 0.142 0.000 1.046 78 L CA 0.337 55.223 54.840 0.078 0.000 0.805 78 L CB 1.060 43.147 42.059 0.046 0.000 1.193 78 L HN 0.886 nan 8.230 nan 0.000 0.426 79 Q N 5.827 125.726 119.800 0.164 0.000 2.462 79 Q HA 0.236 4.575 4.340 -0.001 0.000 0.247 79 Q C 0.092 176.273 176.000 0.301 0.000 1.044 79 Q CA 0.093 56.041 55.803 0.242 0.000 0.803 79 Q CB 0.243 29.135 28.738 0.256 0.000 1.190 79 Q HN 0.787 nan 8.270 nan 0.000 0.507 80 W N 2.018 123.360 121.300 0.071 0.000 1.958 80 W HA -0.430 4.229 4.660 -0.001 0.000 0.295 80 W C 0.066 176.611 176.519 0.044 0.000 1.869 80 W CA 2.592 59.967 57.345 0.051 0.000 2.138 80 W CB -1.477 28.010 29.460 0.044 0.000 0.945 80 W HN 0.604 nan 8.180 nan 0.000 0.448 81 T N -1.009 113.339 114.554 -0.342 0.000 3.091 81 T HA 0.359 4.708 4.350 -0.001 0.000 0.277 81 T C -0.040 174.586 174.700 -0.123 0.000 0.996 81 T CA 0.660 62.524 62.100 -0.393 0.000 0.897 81 T CB 0.510 69.017 68.868 -0.602 0.000 1.109 81 T HN 0.160 nan 8.240 nan 0.000 0.534 82 T N 2.416 116.971 114.554 0.001 0.000 2.779 82 T HA 0.585 4.935 4.350 -0.001 0.000 0.280 82 T C -0.136 174.588 174.700 0.041 0.000 0.987 82 T CA -0.464 61.656 62.100 0.033 0.000 0.966 82 T CB 1.866 70.784 68.868 0.083 0.000 0.933 82 T HN 0.104 nan 8.240 nan 0.000 0.442 83 V N 5.638 125.563 119.914 0.018 0.000 2.555 83 V HA 0.408 4.527 4.120 -0.001 0.000 0.286 83 V C 0.436 176.542 176.094 0.020 0.000 1.044 83 V CA -0.305 62.006 62.300 0.018 0.000 1.026 83 V CB -0.022 31.802 31.823 0.002 0.000 0.981 83 V HN 0.782 nan 8.190 nan 0.000 0.480 84 I N 1.504 122.086 120.570 0.020 0.000 3.002 84 I HA 0.796 4.966 4.170 -0.001 0.000 0.310 84 I C -0.612 175.480 176.117 -0.042 0.000 1.087 84 I CA -0.867 60.432 61.300 -0.002 0.000 1.017 84 I CB 2.580 40.598 38.000 0.029 0.000 1.226 84 I HN 0.480 nan 8.210 nan 0.000 0.443 85 E N 3.026 123.180 120.200 -0.077 0.000 2.222 85 E HA 0.590 4.940 4.350 -0.001 0.000 0.267 85 E C -1.310 175.184 176.600 -0.177 0.000 0.884 85 E CA -1.103 55.234 56.400 -0.104 0.000 0.764 85 E CB 2.285 31.933 29.700 -0.086 0.000 1.169 85 E HN 0.396 nan 8.360 nan 0.000 0.413 86 R N 1.156 121.526 120.500 -0.218 0.000 2.686 86 R HA 0.492 4.831 4.340 -0.001 0.000 0.283 86 R C -0.948 175.085 176.300 -0.446 0.000 0.978 86 R CA -0.697 55.172 56.100 -0.385 0.000 0.897 86 R CB 2.208 32.194 30.300 -0.523 0.000 1.192 86 R HN 0.442 nan 8.270 nan 0.000 0.457 87 T N 3.191 117.344 114.554 -0.668 0.000 2.807 87 T HA 0.684 5.033 4.350 -0.001 0.000 0.279 87 T C -0.715 173.540 174.700 -0.740 0.000 0.993 87 T CA -0.249 61.553 62.100 -0.498 0.000 0.970 87 T CB 0.597 69.285 68.868 -0.300 0.000 0.950 87 T HN 0.239 nan 8.240 nan 0.000 0.441 88 F N 1.326 121.098 119.950 -0.296 0.000 2.603 88 F HA 0.533 5.059 4.527 -0.002 0.000 0.317 88 F C 0.202 175.846 175.800 -0.259 0.000 1.066 88 F CA -1.048 56.698 58.000 -0.422 0.000 0.941 88 F CB 1.821 40.022 39.000 -1.332 0.000 1.291 88 F HN 0.488 nan 8.300 nan 0.000 0.472 89 H N 1.207 120.228 119.070 -0.080 0.000 2.865 89 H HA 0.725 5.280 4.556 -0.002 0.000 0.362 89 H C -1.787 173.553 175.328 0.021 0.000 1.114 89 H CA -0.640 55.298 56.048 -0.184 0.000 1.208 89 H CB 2.115 31.378 29.762 -0.831 0.000 1.727 89 H HN 0.611 nan 8.280 nan 0.000 0.534 90 V N 1.638 121.251 119.914 -0.502 0.000 3.158 90 V HA 0.434 4.553 4.120 -0.001 0.000 0.311 90 V C 0.489 176.285 176.094 -0.498 0.000 1.181 90 V CA -0.801 61.351 62.300 -0.247 0.000 1.054 90 V CB 2.232 34.127 31.823 0.120 0.000 1.085 90 V HN 0.731 nan 8.190 nan 0.000 0.446 91 E N 0.902 121.029 120.200 -0.122 0.000 2.442 91 E HA 0.161 4.510 4.350 -0.001 0.000 0.195 91 E C 0.700 177.288 176.600 -0.021 0.000 1.030 91 E CA 1.063 57.441 56.400 -0.036 0.000 0.869 91 E CB 0.424 30.162 29.700 0.062 0.000 0.857 91 E HN 1.011 nan 8.360 nan 0.000 0.505 92 T N -2.742 111.797 114.554 -0.025 0.000 2.900 92 T HA 0.322 4.671 4.350 -0.001 0.000 0.303 92 T C -2.446 172.252 174.700 -0.002 0.000 1.142 92 T CA -1.848 60.251 62.100 -0.001 0.000 1.007 92 T CB 2.753 71.628 68.868 0.012 0.000 1.156 92 T HN -0.343 nan 8.240 nan 0.000 0.490 93 P HA -0.010 nan 4.420 nan 0.000 0.219 93 P C 0.913 178.210 177.300 -0.004 0.000 1.150 93 P CA 1.064 64.168 63.100 0.007 0.000 0.814 93 P CB 0.214 31.920 31.700 0.010 0.000 0.787 94 E N 0.568 120.764 120.200 -0.006 0.000 2.072 94 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 94 E C 2.063 178.648 176.600 -0.025 0.000 0.985 94 E CA 1.200 57.589 56.400 -0.018 0.000 0.801 94 E CB -0.721 28.969 29.700 -0.016 0.000 0.750 94 E HN 0.432 nan 8.360 nan 0.000 0.452 95 E N 0.228 120.428 120.200 -0.001 0.000 2.106 95 E HA -0.155 4.195 4.350 -0.001 0.000 0.192 95 E C 2.141 178.776 176.600 0.059 0.000 0.984 95 E CA 0.740 57.156 56.400 0.025 0.000 0.806 95 E CB -0.066 29.685 29.700 0.084 0.000 0.750 95 E HN 0.094 nan 8.360 nan 0.000 0.458 96 R N 1.184 121.707 120.500 0.039 0.000 2.081 96 R HA -0.213 4.127 4.340 -0.001 0.000 0.235 96 R C 2.102 178.320 176.300 -0.136 0.000 1.131 96 R CA 1.669 57.753 56.100 -0.027 0.000 0.960 96 R CB -0.005 30.310 30.300 0.026 0.000 0.856 96 R HN -0.021 nan 8.270 nan 0.000 0.436 97 E N 0.658 120.806 120.200 -0.087 0.000 2.077 97 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 97 E C 1.651 178.174 176.600 -0.128 0.000 0.989 97 E CA 1.757 58.095 56.400 -0.103 0.000 0.800 97 E CB 0.052 29.711 29.700 -0.068 0.000 0.746 97 E HN 0.437 nan 8.360 nan 0.000 0.452 98 E N -1.017 119.104 120.200 -0.131 0.000 2.058 98 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 98 E C 1.921 178.372 176.600 -0.248 0.000 0.997 98 E CA 1.280 57.561 56.400 -0.198 0.000 0.801 98 E CB -0.303 29.252 29.700 -0.242 0.000 0.746 98 E HN 0.421 nan 8.360 nan 0.000 0.450 99 W N 0.739 121.870 121.300 -0.281 0.000 2.379 99 W HA -0.166 4.492 4.660 -0.004 0.000 0.307 99 W C 2.940 179.175 176.519 -0.474 0.000 1.200 99 W CA 1.763 58.881 57.345 -0.379 0.000 1.297 99 W CB -0.396 28.748 29.460 -0.527 0.000 1.140 99 W HN 0.156 nan 8.180 nan 0.000 0.507 100 T N -3.719 110.653 114.554 -0.304 0.000 2.821 100 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 100 T C 1.541 176.141 174.700 -0.166 0.000 1.046 100 T CA 1.824 63.750 62.100 -0.290 0.000 1.139 100 T CB -0.995 67.706 68.868 -0.279 0.000 0.871 100 T HN -0.049 nan 8.240 nan 0.000 0.454 101 T N 2.002 116.471 114.554 -0.142 0.000 2.821 101 T HA 0.159 4.508 4.350 -0.001 0.000 0.267 101 T C 2.482 177.118 174.700 -0.107 0.000 1.046 101 T CA 1.120 63.154 62.100 -0.110 0.000 1.139 101 T CB -0.769 68.038 68.868 -0.101 0.000 0.871 101 T HN 0.594 nan 8.240 nan 0.000 0.454 102 A N 1.310 124.055 122.820 -0.126 0.000 1.883 102 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 102 A C 2.260 179.795 177.584 -0.082 0.000 1.186 102 A CA 1.334 53.303 52.037 -0.113 0.000 0.624 102 A CB -0.811 18.090 19.000 -0.165 0.000 0.822 102 A HN 0.523 nan 8.150 nan 0.000 0.444 103 I N -0.949 119.562 120.570 -0.099 0.000 2.226 103 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 103 I C 2.766 178.828 176.117 -0.092 0.000 1.100 103 I CA 1.817 63.039 61.300 -0.131 0.000 1.374 103 I CB -0.313 37.542 38.000 -0.241 0.000 1.057 103 I HN 0.391 nan 8.210 nan 0.000 0.413 104 Q N 0.740 120.488 119.800 -0.086 0.000 2.084 104 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 104 Q C 2.115 178.088 176.000 -0.045 0.000 0.978 104 Q CA 2.302 58.069 55.803 -0.061 0.000 0.844 104 Q CB -0.400 28.302 28.738 -0.059 0.000 0.898 104 Q HN 0.391 nan 8.270 nan 0.000 0.426 105 T N -0.441 114.083 114.554 -0.049 0.000 2.746 105 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 105 T C 1.744 176.429 174.700 -0.025 0.000 1.039 105 T CA 1.419 63.497 62.100 -0.037 0.000 1.142 105 T CB -0.351 68.490 68.868 -0.044 0.000 0.866 105 T HN 0.106 nan 8.240 nan 0.000 0.444 106 V N 1.642 121.542 119.914 -0.023 0.000 2.295 106 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 106 V C 2.878 178.971 176.094 -0.000 0.000 1.049 106 V CA 1.715 64.012 62.300 -0.005 0.000 1.024 106 V CB -1.197 30.630 31.823 0.007 0.000 0.648 106 V HN 0.529 nan 8.190 nan 0.000 0.447 107 A N -0.087 122.727 122.820 -0.010 0.000 1.908 107 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 107 A C 1.971 179.554 177.584 -0.002 0.000 1.181 107 A CA 2.117 54.152 52.037 -0.003 0.000 0.627 107 A CB -0.663 18.330 19.000 -0.011 0.000 0.818 107 A HN 0.544 nan 8.150 nan 0.000 0.445 108 D N -0.348 120.046 120.400 -0.009 0.000 2.144 108 D HA -0.075 4.564 4.640 -0.001 0.000 0.199 108 D C 2.065 178.363 176.300 -0.003 0.000 0.984 108 D CA 1.464 55.459 54.000 -0.008 0.000 0.834 108 D CB -0.696 40.096 40.800 -0.014 0.000 0.955 108 D HN 0.440 nan 8.370 nan 0.000 0.465 109 G N 0.522 109.321 108.800 -0.001 0.000 2.408 109 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 109 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 109 G C 1.760 176.666 174.900 0.009 0.000 1.150 109 G CA 0.214 45.316 45.100 0.003 0.000 0.776 109 G HN 0.252 nan 8.290 nan 0.000 0.542 110 L N -0.019 121.212 121.223 0.013 0.000 2.083 110 L HA -0.026 4.314 4.340 -0.001 0.000 0.209 110 L C 2.738 179.616 176.870 0.015 0.000 1.083 110 L CA 1.426 56.277 54.840 0.019 0.000 0.752 110 L CB -0.253 41.822 42.059 0.026 0.000 0.899 110 L HN 0.179 nan 8.230 nan 0.000 0.433 111 K N 1.031 121.437 120.400 0.010 0.000 2.097 111 K HA -0.208 4.111 4.320 -0.001 0.000 0.205 111 K C 2.071 178.675 176.600 0.006 0.000 1.050 111 K CA 1.474 57.766 56.287 0.008 0.000 0.938 111 K CB -0.074 32.428 32.500 0.004 0.000 0.718 111 K HN 0.023 nan 8.250 nan 0.000 0.442 112 K N 0.409 120.812 120.400 0.005 0.000 2.057 112 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 112 K C 2.088 178.692 176.600 0.006 0.000 1.049 112 K CA 1.682 57.971 56.287 0.004 0.000 0.931 112 K CB -0.055 32.447 32.500 0.002 0.000 0.714 112 K HN 0.256 nan 8.250 nan 0.000 0.440 113 Q N 0.218 120.023 119.800 0.009 0.000 2.096 113 Q HA -0.229 4.111 4.340 -0.001 0.000 0.204 113 Q C 2.055 178.062 176.000 0.012 0.000 0.982 113 Q CA 1.930 57.740 55.803 0.011 0.000 0.850 113 Q CB -0.069 28.678 28.738 0.015 0.000 0.901 113 Q HN 0.463 nan 8.270 nan 0.000 0.422 114 E N 0.719 120.926 120.200 0.012 0.000 2.077 114 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 114 E C 1.580 178.185 176.600 0.009 0.000 0.989 114 E CA 1.065 57.472 56.400 0.012 0.000 0.800 114 E CB 0.181 29.889 29.700 0.012 0.000 0.746 114 E HN 0.371 nan 8.360 nan 0.000 0.452 115 E N 0.443 120.647 120.200 0.007 0.000 2.150 115 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 115 E C 0.355 176.958 176.600 0.005 0.000 0.985 115 E CA 0.592 56.995 56.400 0.005 0.000 0.814 115 E CB 0.072 29.774 29.700 0.003 0.000 0.752 115 E HN 0.296 nan 8.360 nan 0.000 0.466 116 E N -0.080 120.124 120.200 0.006 0.000 2.342 116 E HA 0.446 4.795 4.350 -0.001 0.000 0.257 116 E C 0.322 176.926 176.600 0.007 0.000 1.150 116 E CA 0.208 56.612 56.400 0.006 0.000 0.926 116 E CB 1.103 30.806 29.700 0.005 0.000 1.074 116 E HN 0.166 nan 8.360 nan 0.000 0.449 117 E N 0.000 120.204 120.200 0.006 0.000 2.725 117 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 117 E CA 0.000 nan 56.400 nan 0.000 0.976 117 E CB 0.000 nan 29.700 nan 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440