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 3egm_1_B DATA FIRST_RESID -5 DATA SEQUENCE HHSQDPMLSK DIIKLLNEQV NKEMNSSNLY MSMSSWCYTH SLDGAGLFLF DATA SEQUENCE DHAAEEYEHA KKLIIFLNEN NVPVQLTSIS APEHKFEGLT QIFQKAYEHE DATA SEQUENCE QHISESINNI VDHAIKSKDH ATFNFLQWYV AEQHEEEVLF KDILDKIELI DATA SEQUENCE GNENHGLYLA DQYVKGIAKS RK 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.370 175.328 0.070 0.000 0.993 -5 H CA 0.000 56.075 56.048 0.046 0.000 1.023 -5 H CB 0.000 29.776 29.762 0.023 0.000 1.292 -4 H N 1.889 120.978 119.070 0.031 0.000 2.620 -4 H HA 0.634 5.191 4.556 0.002 0.000 0.313 -4 H C -0.755 174.592 175.328 0.032 0.000 1.075 -4 H CA 0.004 56.044 56.048 -0.013 0.000 1.397 -4 H CB 1.055 30.818 29.762 0.003 0.000 1.446 -4 H HN 0.668 nan 8.280 nan 0.000 0.493 -3 S N 4.580 119.981 115.700 -0.499 0.000 2.549 -3 S HA 0.210 4.681 4.470 0.001 0.000 0.297 -3 S C -0.562 173.699 174.600 -0.565 0.000 1.115 -3 S CA -1.081 56.895 58.200 -0.374 0.000 1.059 -3 S CB 1.383 64.476 63.200 -0.179 0.000 1.046 -3 S HN 0.646 nan 8.310 nan 0.000 0.506 -2 Q N 2.262 121.877 119.800 -0.308 0.000 2.361 -2 Q HA 0.129 4.470 4.340 0.001 0.000 0.276 -2 Q C -0.153 175.761 176.000 -0.144 0.000 1.022 -2 Q CA 0.172 55.858 55.803 -0.195 0.000 0.898 -2 Q CB 0.219 28.908 28.738 -0.082 0.000 1.246 -2 Q HN 0.543 nan 8.270 nan 0.000 0.410 -1 D N 2.694 123.048 120.400 -0.076 0.000 2.390 -1 D HA 0.076 4.717 4.640 0.001 0.000 0.236 -1 D C -2.064 174.203 176.300 -0.055 0.000 1.189 -1 D CA -0.947 53.025 54.000 -0.046 0.000 0.887 -1 D CB -0.240 40.558 40.800 -0.003 0.000 1.198 -1 D HN 0.200 nan 8.370 nan 0.000 0.444 0 P HA -0.018 nan 4.420 nan 0.000 0.264 0 P C 0.409 177.674 177.300 -0.058 0.000 1.179 0 P CA 0.457 63.519 63.100 -0.063 0.000 0.763 0 P CB 0.367 32.037 31.700 -0.050 0.000 0.806 1 M N 1.505 121.054 119.600 -0.084 0.000 2.495 1 M HA 0.107 4.588 4.480 0.001 0.000 0.237 1 M C 0.271 176.539 176.300 -0.054 0.000 1.131 1 M CA 0.637 55.894 55.300 -0.072 0.000 1.032 1 M CB -0.084 32.455 32.600 -0.102 0.000 1.513 1 M HN 0.247 nan 8.290 nan 0.000 0.488 2 L N -0.536 120.654 121.223 -0.055 0.000 2.322 2 L HA 0.468 4.808 4.340 0.001 0.000 0.269 2 L C 0.609 177.484 176.870 0.008 0.000 1.012 2 L CA -0.981 53.851 54.840 -0.013 0.000 0.815 2 L CB 1.753 43.804 42.059 -0.013 0.000 1.295 2 L HN 0.061 nan 8.230 nan 0.000 0.438 3 S N -0.268 115.455 115.700 0.037 0.000 2.603 3 S HA 0.201 4.672 4.470 0.001 0.000 0.268 3 S C 0.749 175.372 174.600 0.038 0.000 1.317 3 S CA -0.605 57.621 58.200 0.043 0.000 1.012 3 S CB 1.162 64.403 63.200 0.069 0.000 0.926 3 S HN 0.621 nan 8.310 nan 0.000 0.539 4 K N 0.556 120.974 120.400 0.031 0.000 2.063 4 K HA -0.155 4.166 4.320 0.001 0.000 0.208 4 K C 1.332 177.938 176.600 0.009 0.000 1.048 4 K CA 1.973 58.271 56.287 0.018 0.000 0.928 4 K CB -0.327 32.182 32.500 0.016 0.000 0.713 4 K HN 0.619 nan 8.250 nan 0.000 0.442 5 D N 0.704 121.120 120.400 0.026 0.000 2.117 5 D HA -0.114 4.527 4.640 0.001 0.000 0.198 5 D C 1.887 178.121 176.300 -0.110 0.000 0.982 5 D CA 0.827 54.800 54.000 -0.046 0.000 0.828 5 D CB -0.072 40.752 40.800 0.040 0.000 0.967 5 D HN 0.067 nan 8.370 nan 0.000 0.464 6 I N 0.948 121.523 120.570 0.009 0.000 2.252 6 I HA -0.174 3.997 4.170 0.001 0.000 0.245 6 I C 2.469 178.606 176.117 0.033 0.000 1.102 6 I CA 0.675 62.001 61.300 0.043 0.000 1.385 6 I CB -0.711 37.368 38.000 0.133 0.000 1.064 6 I HN 0.029 nan 8.210 nan 0.000 0.414 7 I N 0.657 121.241 120.570 0.024 0.000 2.179 7 I HA -0.342 3.829 4.170 0.001 0.000 0.242 7 I C 2.680 178.800 176.117 0.004 0.000 1.088 7 I CA 1.413 62.722 61.300 0.015 0.000 1.357 7 I CB -0.416 37.584 38.000 0.001 0.000 1.051 7 I HN 0.210 nan 8.210 nan 0.000 0.409 8 K N 1.320 121.711 120.400 -0.016 0.000 2.032 8 K HA -0.204 4.117 4.320 0.001 0.000 0.209 8 K C 2.193 178.779 176.600 -0.024 0.000 1.048 8 K CA 1.608 57.880 56.287 -0.024 0.000 0.927 8 K CB -0.159 32.317 32.500 -0.040 0.000 0.712 8 K HN 0.272 nan 8.250 nan 0.000 0.441 9 L N 0.878 122.074 121.223 -0.046 0.000 2.083 9 L HA -0.182 4.158 4.340 0.001 0.000 0.209 9 L C 2.422 179.302 176.870 0.018 0.000 1.083 9 L CA 0.887 55.705 54.840 -0.037 0.000 0.752 9 L CB -0.261 41.747 42.059 -0.085 0.000 0.899 9 L HN 0.240 nan 8.230 nan 0.000 0.433 10 L N -0.751 120.498 121.223 0.044 0.000 2.072 10 L HA -0.153 4.187 4.340 0.001 0.000 0.205 10 L C 2.353 179.261 176.870 0.064 0.000 1.079 10 L CA 0.803 55.693 54.840 0.083 0.000 0.752 10 L CB -0.558 41.578 42.059 0.129 0.000 0.906 10 L HN 0.313 nan 8.230 nan 0.000 0.436 11 N N 0.251 118.976 118.700 0.041 0.000 2.120 11 N HA -0.190 4.551 4.740 0.001 0.000 0.188 11 N C 1.731 177.261 175.510 0.032 0.000 1.024 11 N CA 1.260 54.329 53.050 0.032 0.000 0.852 11 N CB -0.057 38.440 38.487 0.018 0.000 1.003 11 N HN 0.410 nan 8.380 nan 0.000 0.424 12 E N 0.313 120.528 120.200 0.025 0.000 2.110 12 E HA -0.212 4.139 4.350 0.001 0.000 0.193 12 E C 1.820 178.446 176.600 0.043 0.000 0.988 12 E CA 0.845 57.260 56.400 0.025 0.000 0.804 12 E CB 0.004 29.709 29.700 0.008 0.000 0.745 12 E HN 0.217 nan 8.360 nan 0.000 0.458 13 Q N 0.545 120.379 119.800 0.057 0.000 2.079 13 Q HA -0.113 4.228 4.340 0.001 0.000 0.200 13 Q C 2.077 178.133 176.000 0.092 0.000 0.974 13 Q CA 1.036 56.892 55.803 0.088 0.000 0.840 13 Q CB -0.101 28.709 28.738 0.120 0.000 0.898 13 Q HN 0.100 nan 8.270 nan 0.000 0.430 14 V N 1.343 121.299 119.914 0.070 0.000 2.287 14 V HA -0.300 3.820 4.120 0.001 0.000 0.248 14 V C 1.949 178.083 176.094 0.068 0.000 1.053 14 V CA 2.128 64.462 62.300 0.057 0.000 1.027 14 V CB -0.660 31.187 31.823 0.041 0.000 0.646 14 V HN 0.480 nan 8.190 nan 0.000 0.447 15 N N -0.240 118.498 118.700 0.063 0.000 2.244 15 N HA -0.159 4.582 4.740 0.001 0.000 0.183 15 N C 1.910 177.467 175.510 0.079 0.000 1.016 15 N CA 1.120 54.209 53.050 0.065 0.000 0.866 15 N CB -0.171 38.345 38.487 0.048 0.000 0.980 15 N HN 0.498 nan 8.380 nan 0.000 0.430 16 K N 1.289 121.738 120.400 0.082 0.000 2.026 16 K HA -0.107 4.214 4.320 0.001 0.000 0.208 16 K C 1.574 178.257 176.600 0.137 0.000 1.048 16 K CA 1.053 57.399 56.287 0.099 0.000 0.929 16 K CB 0.195 32.746 32.500 0.085 0.000 0.713 16 K HN 0.055 nan 8.250 nan 0.000 0.439 17 E N 0.306 120.594 120.200 0.146 0.000 2.110 17 E HA -0.180 4.171 4.350 0.001 0.000 0.193 17 E C 1.995 178.692 176.600 0.162 0.000 0.988 17 E CA 1.198 57.702 56.400 0.173 0.000 0.804 17 E CB -0.084 29.718 29.700 0.170 0.000 0.745 17 E HN 0.435 nan 8.360 nan 0.000 0.458 18 M N 0.559 120.245 119.600 0.144 0.000 2.132 18 M HA -0.120 4.361 4.480 0.001 0.000 0.263 18 M C 1.941 178.316 176.300 0.124 0.000 1.065 18 M CA 0.914 56.310 55.300 0.160 0.000 1.122 18 M CB -0.208 32.483 32.600 0.151 0.000 1.365 18 M HN 0.004 nan 8.290 nan 0.000 0.411 19 N N -0.061 118.702 118.700 0.105 0.000 2.104 19 N HA -0.159 4.582 4.740 0.001 0.000 0.190 19 N C 1.850 177.401 175.510 0.068 0.000 1.024 19 N CA 1.699 54.795 53.050 0.078 0.000 0.853 19 N CB -0.363 38.166 38.487 0.071 0.000 1.008 19 N HN 0.261 nan 8.380 nan 0.000 0.424 20 S N 0.310 116.089 115.700 0.130 0.000 2.368 20 S HA -0.111 4.360 4.470 0.001 0.000 0.225 20 S C 2.179 176.873 174.600 0.157 0.000 1.030 20 S CA 1.632 59.927 58.200 0.158 0.000 0.999 20 S CB -0.404 63.053 63.200 0.428 0.000 0.844 20 S HN 0.329 nan 8.310 nan 0.000 0.459 21 S N 1.405 117.212 115.700 0.178 0.000 2.359 21 S HA -0.141 4.330 4.470 0.001 0.000 0.224 21 S C 1.815 176.478 174.600 0.105 0.000 1.035 21 S CA 1.789 60.079 58.200 0.149 0.000 1.018 21 S CB -0.810 62.461 63.200 0.119 0.000 0.876 21 S HN 0.659 nan 8.310 nan 0.000 0.448 22 N N 1.208 119.951 118.700 0.072 0.000 2.244 22 N HA -0.024 4.717 4.740 0.001 0.000 0.183 22 N C 1.550 177.097 175.510 0.061 0.000 1.016 22 N CA 0.899 53.987 53.050 0.062 0.000 0.866 22 N CB -0.693 37.830 38.487 0.060 0.000 0.980 22 N HN 0.374 nan 8.380 nan 0.000 0.430 23 L N -0.103 121.109 121.223 -0.017 0.000 2.017 23 L HA -0.127 4.214 4.340 0.001 0.000 0.208 23 L C 1.596 178.392 176.870 -0.124 0.000 1.073 23 L CA 1.655 56.428 54.840 -0.111 0.000 0.745 23 L CB -0.878 40.968 42.059 -0.355 0.000 0.894 23 L HN 0.099 nan 8.230 nan 0.000 0.432 24 Y N -1.250 119.049 120.300 -0.002 0.000 2.224 24 Y HA -0.225 4.327 4.550 0.002 0.000 0.289 24 Y C 2.488 178.426 175.900 0.063 0.000 1.146 24 Y CA 1.339 59.452 58.100 0.022 0.000 1.182 24 Y CB -0.505 37.993 38.460 0.063 0.000 0.983 24 Y HN 0.168 nan 8.280 nan 0.000 0.524 25 M N -1.194 118.528 119.600 0.204 0.000 2.117 25 M HA -0.205 4.276 4.480 0.001 0.000 0.262 25 M C 2.501 178.935 176.300 0.222 0.000 1.065 25 M CA 1.448 56.869 55.300 0.201 0.000 1.114 25 M CB -1.398 31.283 32.600 0.135 0.000 1.361 25 M HN 0.207 nan 8.290 nan 0.000 0.408 26 S N 0.145 115.966 115.700 0.201 0.000 2.356 26 S HA -0.095 4.376 4.470 0.001 0.000 0.223 26 S C 1.987 176.753 174.600 0.275 0.000 1.032 26 S CA 1.144 59.510 58.200 0.278 0.000 1.005 26 S CB -0.026 63.400 63.200 0.376 0.000 0.867 26 S HN 0.410 nan 8.310 nan 0.000 0.449 27 M N 0.694 120.317 119.600 0.039 0.000 2.080 27 M HA -0.107 4.374 4.480 0.001 0.000 0.260 27 M C 2.561 178.895 176.300 0.057 0.000 1.068 27 M CA 1.766 56.901 55.300 -0.275 0.000 1.109 27 M CB -0.697 31.667 32.600 -0.394 0.000 1.342 27 M HN 0.427 nan 8.290 nan 0.000 0.405 28 S N -0.228 115.588 115.700 0.194 0.000 2.365 28 S HA -0.210 4.261 4.470 0.001 0.000 0.225 28 S C 2.082 176.904 174.600 0.369 0.000 1.039 28 S CA 2.146 60.515 58.200 0.281 0.000 1.033 28 S CB -0.401 63.040 63.200 0.402 0.000 0.887 28 S HN 0.511 nan 8.310 nan 0.000 0.447 29 S N -0.662 115.273 115.700 0.391 0.000 2.370 29 S HA -0.172 4.299 4.470 0.001 0.000 0.226 29 S C 1.451 176.282 174.600 0.385 0.000 1.033 29 S CA 1.651 60.080 58.200 0.381 0.000 1.011 29 S CB -0.805 62.555 63.200 0.268 0.000 0.852 29 S HN 0.790 nan 8.310 nan 0.000 0.457 30 W N 1.226 122.668 121.300 0.237 0.000 2.335 30 W HA -0.206 4.455 4.660 0.001 0.000 0.311 30 W C 2.553 179.250 176.519 0.298 0.000 1.213 30 W CA 1.689 59.205 57.345 0.284 0.000 1.274 30 W CB -0.825 28.762 29.460 0.213 0.000 1.148 30 W HN 0.356 nan 8.180 nan 0.000 0.498 31 C N -1.046 118.573 119.300 0.532 0.000 2.432 31 C HA -0.222 4.239 4.460 0.001 0.000 0.277 31 C C 2.434 177.526 174.990 0.169 0.000 1.249 31 C CA 1.151 60.379 59.018 0.351 0.000 1.725 31 C CB -1.741 26.128 27.740 0.214 0.000 2.028 31 C HN 0.416 nan 8.230 nan 0.000 0.477 32 Y N 1.352 121.752 120.300 0.167 0.000 2.256 32 Y HA -0.214 4.337 4.550 0.001 0.000 0.288 32 Y C 2.799 178.702 175.900 0.006 0.000 1.155 32 Y CA 1.728 59.876 58.100 0.080 0.000 1.203 32 Y CB -0.351 38.146 38.460 0.061 0.000 0.980 32 Y HN 0.508 nan 8.280 nan 0.000 0.530 33 T N -4.205 110.423 114.554 0.125 0.000 3.129 33 T HA -0.004 4.346 4.350 0.001 0.000 0.251 33 T C 0.256 174.698 174.700 -0.431 0.000 1.117 33 T CA 0.560 62.587 62.100 -0.120 0.000 1.034 33 T CB -0.321 68.452 68.868 -0.157 0.000 0.968 33 T HN 0.318 nan 8.240 nan 0.000 0.526 34 H N 0.603 119.519 119.070 -0.256 0.000 2.492 34 H HA 0.521 5.077 4.556 0.001 0.000 0.264 34 H C 0.584 175.858 175.328 -0.091 0.000 1.150 34 H CA -0.426 55.442 56.048 -0.299 0.000 0.962 34 H CB 0.215 29.546 29.762 -0.717 0.000 1.766 34 H HN 0.208 nan 8.280 nan 0.000 0.589 35 S N 0.192 115.911 115.700 0.032 0.000 3.382 35 S HA -0.183 4.288 4.470 0.001 0.000 0.293 35 S C 0.176 174.837 174.600 0.102 0.000 1.262 35 S CA 0.516 58.758 58.200 0.070 0.000 0.969 35 S CB -1.635 61.601 63.200 0.060 0.000 1.136 35 S HN 0.430 nan 8.310 nan 0.000 0.635 36 L N 2.160 123.444 121.223 0.102 0.000 2.719 36 L HA 0.268 4.609 4.340 0.001 0.000 0.236 36 L C 1.209 178.062 176.870 -0.028 0.000 1.221 36 L CA -0.395 54.496 54.840 0.086 0.000 1.048 36 L CB 0.423 42.578 42.059 0.161 0.000 1.364 36 L HN 0.207 nan 8.230 nan 0.000 0.447 37 D N 0.035 120.421 120.400 -0.023 0.000 2.269 37 D HA -0.107 4.534 4.640 0.001 0.000 0.208 37 D C 1.721 177.932 176.300 -0.148 0.000 0.963 37 D CA 0.943 54.862 54.000 -0.135 0.000 0.864 37 D CB 0.170 41.053 40.800 0.138 0.000 0.936 37 D HN 0.375 nan 8.370 nan 0.000 0.505 38 G N 1.007 109.777 108.800 -0.050 0.000 2.434 38 G HA2 -0.138 3.823 3.960 0.001 0.000 0.214 38 G HA3 -0.138 3.823 3.960 0.001 0.000 0.214 38 G C 1.811 176.717 174.900 0.009 0.000 1.202 38 G CA 1.520 46.604 45.100 -0.026 0.000 0.788 38 G HN 0.478 nan 8.290 nan 0.000 0.539 39 A N 0.822 123.658 122.820 0.026 0.000 1.933 39 A HA 0.173 4.494 4.320 0.001 0.000 0.218 39 A C 2.682 180.332 177.584 0.111 0.000 1.175 39 A CA 2.033 54.173 52.037 0.171 0.000 0.628 39 A CB -1.052 18.110 19.000 0.269 0.000 0.814 39 A HN 0.552 nan 8.150 nan 0.000 0.444 40 G N 0.079 108.749 108.800 -0.217 0.000 2.476 40 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 40 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 40 G C 1.507 176.216 174.900 -0.318 0.000 1.164 40 G CA 1.344 46.029 45.100 -0.691 0.000 0.768 40 G HN 0.525 nan 8.290 nan 0.000 0.560 41 L N -0.447 120.675 121.223 -0.168 0.000 2.027 41 L HA 0.140 4.481 4.340 0.001 0.000 0.206 41 L C 2.488 179.508 176.870 0.250 0.000 1.074 41 L CA 1.757 56.705 54.840 0.179 0.000 0.745 41 L CB -0.746 41.407 42.059 0.156 0.000 0.898 41 L HN 0.224 nan 8.230 nan 0.000 0.433 42 F N -0.112 119.890 119.950 0.086 0.000 2.065 42 F HA -0.267 4.261 4.527 0.001 0.000 0.298 42 F C 2.036 177.928 175.800 0.154 0.000 1.112 42 F CA 2.134 60.189 58.000 0.091 0.000 1.212 42 F CB -0.330 38.700 39.000 0.050 0.000 0.975 42 F HN 0.068 nan 8.300 nan 0.000 0.476 43 L N -1.226 120.159 121.223 0.270 0.000 2.156 43 L HA -0.151 4.190 4.340 0.001 0.000 0.208 43 L C 2.349 179.336 176.870 0.196 0.000 1.095 43 L CA 1.047 56.015 54.840 0.214 0.000 0.770 43 L CB -0.833 41.414 42.059 0.314 0.000 0.914 43 L HN 0.246 nan 8.230 nan 0.000 0.439 44 F N 1.381 121.407 119.950 0.126 0.000 2.075 44 F HA -0.243 4.284 4.527 0.001 0.000 0.297 44 F C 2.195 178.020 175.800 0.041 0.000 1.113 44 F CA 1.779 59.858 58.000 0.132 0.000 1.218 44 F CB -0.132 39.000 39.000 0.219 0.000 0.984 44 F HN 0.074 nan 8.300 nan 0.000 0.472 45 D N -0.963 119.534 120.400 0.162 0.000 2.144 45 D HA -0.219 4.422 4.640 0.001 0.000 0.199 45 D C 2.007 178.206 176.300 -0.168 0.000 0.984 45 D CA 1.694 55.686 54.000 -0.013 0.000 0.834 45 D CB -0.586 40.236 40.800 0.037 0.000 0.955 45 D HN 0.454 nan 8.370 nan 0.000 0.465 46 H N 0.634 119.494 119.070 -0.351 0.000 2.357 46 H HA 0.053 4.609 4.556 0.001 0.000 0.301 46 H C 1.886 177.027 175.328 -0.310 0.000 1.082 46 H CA 1.861 57.666 56.048 -0.405 0.000 1.342 46 H CB -0.183 29.230 29.762 -0.581 0.000 1.389 46 H HN 0.041 nan 8.280 nan 0.000 0.511 47 A N 0.927 123.584 122.820 -0.272 0.000 1.892 47 A HA -0.174 4.147 4.320 0.001 0.000 0.218 47 A C 2.635 180.069 177.584 -0.251 0.000 1.188 47 A CA 2.123 54.047 52.037 -0.187 0.000 0.631 47 A CB -1.476 17.474 19.000 -0.083 0.000 0.822 47 A HN 0.617 nan 8.150 nan 0.000 0.447 48 A N -0.556 122.057 122.820 -0.346 0.000 1.933 48 A HA -0.155 4.166 4.320 0.001 0.000 0.218 48 A C 1.975 179.451 177.584 -0.179 0.000 1.175 48 A CA 2.170 54.046 52.037 -0.268 0.000 0.628 48 A CB -0.464 18.343 19.000 -0.321 0.000 0.814 48 A HN 0.592 nan 8.150 nan 0.000 0.444 49 E N 0.189 120.226 120.200 -0.271 0.000 2.106 49 E HA -0.164 4.187 4.350 0.001 0.000 0.192 49 E C 1.855 178.096 176.600 -0.599 0.000 0.984 49 E CA 1.449 57.636 56.400 -0.354 0.000 0.806 49 E CB -0.139 29.385 29.700 -0.294 0.000 0.750 49 E HN 0.542 nan 8.360 nan 0.000 0.458 50 E N -0.292 119.606 120.200 -0.504 0.000 2.110 50 E HA -0.210 4.141 4.350 0.001 0.000 0.193 50 E C 1.935 178.463 176.600 -0.119 0.000 0.988 50 E CA 1.027 57.231 56.400 -0.327 0.000 0.804 50 E CB -0.660 28.963 29.700 -0.128 0.000 0.745 50 E HN 0.452 nan 8.360 nan 0.000 0.458 51 Y N 2.387 122.583 120.300 -0.174 0.000 2.224 51 Y HA -0.180 4.370 4.550 0.001 0.000 0.289 51 Y C 2.059 177.910 175.900 -0.082 0.000 1.146 51 Y CA 1.539 59.583 58.100 -0.094 0.000 1.182 51 Y CB 0.138 38.541 38.460 -0.095 0.000 0.983 51 Y HN -0.069 nan 8.280 nan 0.000 0.524 52 E N -0.381 119.723 120.200 -0.160 0.000 2.118 52 E HA -0.243 4.108 4.350 0.001 0.000 0.195 52 E C 1.982 178.526 176.600 -0.094 0.000 0.992 52 E CA 1.894 58.190 56.400 -0.173 0.000 0.804 52 E CB -0.631 28.996 29.700 -0.121 0.000 0.741 52 E HN 0.764 nan 8.360 nan 0.000 0.458 53 H N 0.445 119.497 119.070 -0.030 0.000 2.321 53 H HA -0.033 4.524 4.556 0.001 0.000 0.300 53 H C 2.154 177.436 175.328 -0.078 0.000 1.087 53 H CA 0.878 56.948 56.048 0.037 0.000 1.319 53 H CB 0.025 29.855 29.762 0.114 0.000 1.379 53 H HN 0.197 nan 8.280 nan 0.000 0.501 54 A N 1.658 124.467 122.820 -0.019 0.000 1.908 54 A HA -0.223 4.098 4.320 0.001 0.000 0.218 54 A C 2.142 179.630 177.584 -0.160 0.000 1.181 54 A CA 1.714 53.693 52.037 -0.097 0.000 0.627 54 A CB -0.342 18.578 19.000 -0.134 0.000 0.818 54 A HN 0.320 nan 8.150 nan 0.000 0.445 55 K N -0.289 119.927 120.400 -0.307 0.000 2.057 55 K HA -0.144 4.177 4.320 0.001 0.000 0.207 55 K C 2.075 178.626 176.600 -0.082 0.000 1.049 55 K CA 1.646 57.788 56.287 -0.240 0.000 0.931 55 K CB -0.193 32.120 32.500 -0.311 0.000 0.714 55 K HN 0.442 nan 8.250 nan 0.000 0.440 56 K N 0.776 121.153 120.400 -0.039 0.000 2.097 56 K HA -0.092 4.229 4.320 0.001 0.000 0.206 56 K C 2.112 178.865 176.600 0.255 0.000 1.049 56 K CA 1.004 57.319 56.287 0.047 0.000 0.933 56 K CB -0.097 32.332 32.500 -0.118 0.000 0.717 56 K HN 0.103 nan 8.250 nan 0.000 0.442 57 L N 0.641 121.994 121.223 0.217 0.000 2.093 57 L HA -0.141 4.200 4.340 0.001 0.000 0.208 57 L C 2.294 179.246 176.870 0.136 0.000 1.085 57 L CA 0.925 55.905 54.840 0.233 0.000 0.755 57 L CB -0.371 41.754 42.059 0.110 0.000 0.904 57 L HN 0.138 nan 8.230 nan 0.000 0.435 58 I N 0.043 120.646 120.570 0.055 0.000 2.179 58 I HA -0.327 3.844 4.170 0.001 0.000 0.242 58 I C 2.436 178.559 176.117 0.009 0.000 1.088 58 I CA 1.561 62.870 61.300 0.016 0.000 1.357 58 I CB -0.228 37.760 38.000 -0.020 0.000 1.051 58 I HN 0.165 nan 8.210 nan 0.000 0.409 59 I N 0.010 120.594 120.570 0.022 0.000 2.163 59 I HA -0.350 3.821 4.170 0.001 0.000 0.243 59 I C 2.519 178.634 176.117 -0.004 0.000 1.085 59 I CA 1.636 62.943 61.300 0.011 0.000 1.347 59 I CB -0.457 37.559 38.000 0.025 0.000 1.044 59 I HN 0.164 nan 8.210 nan 0.000 0.408 60 F N 1.480 121.315 119.950 -0.191 0.000 2.171 60 F HA -0.188 4.340 4.527 0.001 0.000 0.300 60 F C 2.162 177.805 175.800 -0.261 0.000 1.090 60 F CA 1.581 59.337 58.000 -0.406 0.000 1.293 60 F CB -0.228 38.170 39.000 -1.004 0.000 1.013 60 F HN -0.106 nan 8.300 nan 0.000 0.486 61 L N -0.161 120.975 121.223 -0.144 0.000 2.027 61 L HA -0.240 4.100 4.340 0.001 0.000 0.206 61 L C 2.334 179.093 176.870 -0.186 0.000 1.074 61 L CA 1.177 55.911 54.840 -0.177 0.000 0.745 61 L CB -0.960 41.068 42.059 -0.052 0.000 0.898 61 L HN 0.092 nan 8.230 nan 0.000 0.433 62 N N 0.563 119.188 118.700 -0.125 0.000 2.036 62 N HA -0.258 4.482 4.740 0.001 0.000 0.195 62 N C 1.715 177.141 175.510 -0.141 0.000 1.037 62 N CA 1.930 54.917 53.050 -0.106 0.000 0.855 62 N CB -0.385 38.062 38.487 -0.067 0.000 1.033 62 N HN 0.557 nan 8.380 nan 0.000 0.423 63 E N 0.170 120.261 120.200 -0.181 0.000 2.204 63 E HA -0.094 4.257 4.350 0.001 0.000 0.194 63 E C 0.581 177.035 176.600 -0.243 0.000 0.989 63 E CA 0.886 57.174 56.400 -0.187 0.000 0.824 63 E CB -0.183 29.415 29.700 -0.170 0.000 0.756 63 E HN 0.266 nan 8.360 nan 0.000 0.477 64 N N 1.056 119.546 118.700 -0.350 0.000 2.314 64 N HA 0.006 4.747 4.740 0.001 0.000 0.200 64 N C -0.447 174.942 175.510 -0.201 0.000 1.135 64 N CA 0.177 53.033 53.050 -0.323 0.000 0.835 64 N CB 0.163 38.358 38.487 -0.488 0.000 0.989 64 N HN 0.135 nan 8.380 nan 0.000 0.478 65 N N 0.058 118.662 118.700 -0.160 0.000 2.735 65 N HA -0.146 4.595 4.740 0.001 0.000 0.248 65 N C -1.238 174.209 175.510 -0.104 0.000 1.083 65 N CA 0.422 53.403 53.050 -0.115 0.000 0.703 65 N CB -1.368 37.059 38.487 -0.101 0.000 1.005 65 N HN -0.006 nan 8.380 nan 0.000 0.550 66 V N 0.769 120.614 119.914 -0.115 0.000 2.347 66 V HA 0.379 4.500 4.120 0.001 0.000 0.280 66 V C -1.860 174.196 176.094 -0.063 0.000 1.021 66 V CA -1.514 60.733 62.300 -0.088 0.000 0.847 66 V CB 1.720 33.483 31.823 -0.101 0.000 0.990 66 V HN -0.025 nan 8.190 nan 0.000 0.444 67 P HA 0.095 nan 4.420 nan 0.000 0.267 67 P C -0.365 176.921 177.300 -0.023 0.000 1.205 67 P CA 0.021 63.102 63.100 -0.033 0.000 0.765 67 P CB 0.432 32.116 31.700 -0.027 0.000 0.828 68 V N 4.455 124.359 119.914 -0.017 0.000 2.508 68 V HA 0.063 4.184 4.120 0.001 0.000 0.281 68 V C 0.758 176.853 176.094 0.001 0.000 1.041 68 V CA 0.155 62.452 62.300 -0.005 0.000 1.016 68 V CB 0.463 32.285 31.823 -0.002 0.000 0.984 68 V HN 0.519 nan 8.190 nan 0.000 0.478 69 Q N 5.056 124.860 119.800 0.006 0.000 2.465 69 Q HA 0.467 4.807 4.340 0.001 0.000 0.237 69 Q C -1.143 174.867 176.000 0.016 0.000 1.051 69 Q CA -0.354 55.454 55.803 0.008 0.000 0.874 69 Q CB 0.648 29.390 28.738 0.005 0.000 1.207 69 Q HN 0.746 nan 8.270 nan 0.000 0.508 70 L N 4.026 125.260 121.223 0.019 0.000 2.260 70 L HA 0.407 4.748 4.340 0.001 0.000 0.289 70 L C 0.623 177.509 176.870 0.025 0.000 1.057 70 L CA -0.455 54.401 54.840 0.027 0.000 0.811 70 L CB 1.073 43.152 42.059 0.033 0.000 1.184 70 L HN 0.659 nan 8.230 nan 0.000 0.429 71 T N -0.666 113.905 114.554 0.028 0.000 2.884 71 T HA 0.316 4.667 4.350 0.001 0.000 0.277 71 T C 0.350 175.067 174.700 0.028 0.000 0.976 71 T CA -0.738 61.376 62.100 0.024 0.000 0.956 71 T CB 1.597 70.478 68.868 0.021 0.000 1.113 71 T HN 0.375 nan 8.240 nan 0.000 0.554 72 S N 0.405 116.119 115.700 0.023 0.000 2.533 72 S HA 0.333 4.803 4.470 0.001 0.000 0.282 72 S C 0.051 174.668 174.600 0.029 0.000 1.304 72 S CA -0.874 57.341 58.200 0.024 0.000 1.063 72 S CB -0.762 62.449 63.200 0.018 0.000 0.881 72 S HN 0.494 nan 8.310 nan 0.000 0.493 73 I N 4.394 124.985 120.570 0.035 0.000 2.395 73 I HA 0.204 4.375 4.170 0.001 0.000 0.289 73 I C 0.993 177.129 176.117 0.033 0.000 1.023 73 I CA -0.166 61.158 61.300 0.040 0.000 1.350 73 I CB 0.807 38.838 38.000 0.051 0.000 1.409 73 I HN 0.526 nan 8.210 nan 0.000 0.507 74 S N 4.500 120.216 115.700 0.027 0.000 2.560 74 S HA 0.278 4.749 4.470 0.001 0.000 0.284 74 S C 0.566 175.179 174.600 0.021 0.000 1.327 74 S CA -0.639 57.570 58.200 0.015 0.000 1.055 74 S CB 0.667 63.870 63.200 0.004 0.000 0.868 74 S HN 0.741 nan 8.310 nan 0.000 0.506 75 A N 5.190 128.016 122.820 0.011 0.000 2.491 75 A HA 0.404 4.725 4.320 0.001 0.000 0.261 75 A C -1.600 175.977 177.584 -0.013 0.000 1.101 75 A CA -1.041 51.009 52.037 0.021 0.000 0.772 75 A CB -0.497 18.497 19.000 -0.009 0.000 1.043 75 A HN 0.574 nan 8.150 nan 0.000 0.501 76 P HA 0.233 nan 4.420 nan 0.000 0.276 76 P C -0.248 177.018 177.300 -0.056 0.000 1.244 76 P CA -0.483 62.637 63.100 0.033 0.000 0.801 76 P CB 0.536 32.313 31.700 0.128 0.000 1.006 77 E N 0.436 120.588 120.200 -0.081 0.000 2.529 77 E HA -0.134 4.217 4.350 0.001 0.000 0.259 77 E C 0.233 176.801 176.600 -0.054 0.000 0.966 77 E CA 0.985 57.260 56.400 -0.209 0.000 0.937 77 E CB -0.116 29.407 29.700 -0.295 0.000 0.923 77 E HN 0.430 nan 8.360 nan 0.000 0.468 78 H N 2.591 121.562 119.070 -0.164 0.000 2.639 78 H HA 0.222 4.778 4.556 0.002 0.000 0.267 78 H C -0.069 175.204 175.328 -0.092 0.000 0.958 78 H CA -0.269 55.785 56.048 0.010 0.000 1.221 78 H CB 0.662 30.469 29.762 0.075 0.000 1.446 78 H HN 0.188 nan 8.280 nan 0.000 0.512 79 K N 1.458 121.653 120.400 -0.342 0.000 2.213 79 K HA 0.359 4.680 4.320 0.001 0.000 0.270 79 K C -1.408 174.686 176.600 -0.844 0.000 1.002 79 K CA -0.303 55.816 56.287 -0.280 0.000 0.868 79 K CB 1.400 33.822 32.500 -0.131 0.000 1.093 79 K HN -0.043 nan 8.250 nan 0.000 0.454 80 F N 0.176 119.983 119.950 -0.239 0.000 2.620 80 F HA 0.267 4.795 4.527 0.002 0.000 0.320 80 F C 1.237 176.727 175.800 -0.516 0.000 1.069 80 F CA -0.807 56.832 58.000 -0.602 0.000 0.953 80 F CB 1.893 40.211 39.000 -1.136 0.000 1.322 80 F HN 0.518 nan 8.300 nan 0.000 0.479 81 E N 0.595 120.654 120.200 -0.236 0.000 2.216 81 E HA 0.382 4.733 4.350 0.001 0.000 0.192 81 E C 0.592 177.129 176.600 -0.104 0.000 0.973 81 E CA 0.372 56.719 56.400 -0.089 0.000 0.851 81 E CB 0.616 30.296 29.700 -0.035 0.000 0.804 81 E HN 0.769 nan 8.360 nan 0.000 0.477 82 G N -0.258 108.322 108.800 -0.366 0.000 2.322 82 G HA2 0.108 4.069 3.960 0.001 0.000 0.295 82 G HA3 0.108 4.069 3.960 0.001 0.000 0.295 82 G C -0.302 174.476 174.900 -0.203 0.000 1.369 82 G CA -0.742 44.249 45.100 -0.182 0.000 0.821 82 G HN 0.022 nan 8.290 nan 0.000 0.536 83 L N 0.303 121.559 121.223 0.054 0.000 2.012 83 L HA 0.030 4.371 4.340 0.001 0.000 0.210 83 L C 2.963 179.930 176.870 0.161 0.000 1.073 83 L CA 3.488 58.413 54.840 0.143 0.000 0.748 83 L CB -0.745 41.417 42.059 0.172 0.000 0.891 83 L HN 0.700 nan 8.230 nan 0.000 0.431 84 T N -0.837 113.770 114.554 0.088 0.000 2.684 84 T HA -0.261 4.089 4.350 0.001 0.000 0.267 84 T C 1.781 176.537 174.700 0.093 0.000 1.036 84 T CA 1.635 63.786 62.100 0.085 0.000 1.148 84 T CB -0.313 68.579 68.868 0.040 0.000 0.863 84 T HN 0.436 nan 8.240 nan 0.000 0.436 85 Q N 0.489 120.306 119.800 0.029 0.000 2.084 85 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 85 Q C 2.401 178.398 176.000 -0.004 0.000 0.978 85 Q CA 1.328 57.137 55.803 0.010 0.000 0.844 85 Q CB -0.389 28.332 28.738 -0.028 0.000 0.898 85 Q HN 0.557 nan 8.270 nan 0.000 0.426 86 I N -0.091 120.424 120.570 -0.092 0.000 2.163 86 I HA -0.289 3.882 4.170 0.001 0.000 0.243 86 I C 1.963 177.996 176.117 -0.140 0.000 1.085 86 I CA 1.313 62.471 61.300 -0.237 0.000 1.347 86 I CB -0.309 37.433 38.000 -0.431 0.000 1.044 86 I HN 0.127 nan 8.210 nan 0.000 0.408 87 F N 0.608 120.583 119.950 0.041 0.000 2.367 87 F HA -0.127 4.401 4.527 0.001 0.000 0.298 87 F C 2.607 178.516 175.800 0.183 0.000 1.094 87 F CA 0.951 59.043 58.000 0.153 0.000 1.409 87 F CB -0.321 38.727 39.000 0.079 0.000 1.064 87 F HN 0.067 nan 8.300 nan 0.000 0.528 88 Q N 0.206 120.154 119.800 0.247 0.000 2.046 88 Q HA -0.233 4.108 4.340 0.001 0.000 0.200 88 Q C 2.182 178.276 176.000 0.158 0.000 0.975 88 Q CA 1.536 57.461 55.803 0.203 0.000 0.836 88 Q CB -0.265 28.550 28.738 0.129 0.000 0.896 88 Q HN 0.351 nan 8.270 nan 0.000 0.428 89 K N 0.696 121.150 120.400 0.091 0.000 2.026 89 K HA -0.152 4.169 4.320 0.001 0.000 0.208 89 K C 2.067 178.688 176.600 0.035 0.000 1.048 89 K CA 1.208 57.523 56.287 0.046 0.000 0.929 89 K CB -0.151 32.365 32.500 0.026 0.000 0.713 89 K HN 0.169 nan 8.250 nan 0.000 0.439 90 A N 0.287 123.127 122.820 0.033 0.000 1.877 90 A HA -0.194 4.127 4.320 0.001 0.000 0.216 90 A C 2.098 179.729 177.584 0.078 0.000 1.186 90 A CA 1.466 53.520 52.037 0.030 0.000 0.620 90 A CB -0.982 18.076 19.000 0.097 0.000 0.822 90 A HN 0.573 nan 8.150 nan 0.000 0.443 91 Y N 1.084 121.443 120.300 0.099 0.000 2.128 91 Y HA -0.208 4.343 4.550 0.001 0.000 0.284 91 Y C 2.206 178.089 175.900 -0.029 0.000 1.154 91 Y CA 2.061 60.213 58.100 0.087 0.000 1.149 91 Y CB -0.601 37.960 38.460 0.169 0.000 0.976 91 Y HN 0.518 nan 8.280 nan 0.000 0.505 92 E N -1.392 118.712 120.200 -0.161 0.000 2.085 92 E HA -0.318 4.033 4.350 0.001 0.000 0.194 92 E C 2.066 178.434 176.600 -0.387 0.000 0.994 92 E CA 1.489 57.679 56.400 -0.350 0.000 0.801 92 E CB -0.424 29.178 29.700 -0.163 0.000 0.743 92 E HN 0.625 nan 8.360 nan 0.000 0.453 93 H N 1.086 120.028 119.070 -0.213 0.000 2.319 93 H HA -0.103 4.453 4.556 0.001 0.000 0.299 93 H C 1.915 177.170 175.328 -0.120 0.000 1.092 93 H CA 1.680 57.661 56.048 -0.111 0.000 1.302 93 H CB 0.183 29.880 29.762 -0.109 0.000 1.373 93 H HN 0.021 nan 8.280 nan 0.000 0.497 94 E N 0.567 120.640 120.200 -0.212 0.000 2.110 94 E HA -0.173 4.178 4.350 0.001 0.000 0.193 94 E C 2.266 178.720 176.600 -0.244 0.000 0.988 94 E CA 1.024 57.295 56.400 -0.215 0.000 0.804 94 E CB -0.178 29.444 29.700 -0.131 0.000 0.745 94 E HN 0.712 nan 8.360 nan 0.000 0.458 95 Q N -0.210 119.371 119.800 -0.365 0.000 2.084 95 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 95 Q C 2.116 177.963 176.000 -0.255 0.000 0.978 95 Q CA 1.182 56.764 55.803 -0.368 0.000 0.844 95 Q CB -0.230 28.182 28.738 -0.543 0.000 0.898 95 Q HN 0.442 nan 8.270 nan 0.000 0.426 96 H N 0.203 119.151 119.070 -0.204 0.000 2.387 96 H HA -0.088 4.469 4.556 0.001 0.000 0.299 96 H C 2.092 177.300 175.328 -0.199 0.000 1.090 96 H CA 0.918 56.859 56.048 -0.178 0.000 1.332 96 H CB -0.056 29.613 29.762 -0.155 0.000 1.386 96 H HN 0.202 nan 8.280 nan 0.000 0.516 97 I N 0.431 120.902 120.570 -0.165 0.000 2.202 97 I HA -0.190 3.981 4.170 0.001 0.000 0.242 97 I C 2.377 178.393 176.117 -0.169 0.000 1.091 97 I CA 0.853 62.048 61.300 -0.176 0.000 1.368 97 I CB -1.081 36.796 38.000 -0.205 0.000 1.058 97 I HN 0.077 nan 8.210 nan 0.000 0.410 98 S N 0.298 115.899 115.700 -0.165 0.000 2.370 98 S HA -0.255 4.216 4.470 0.001 0.000 0.226 98 S C 1.951 176.468 174.600 -0.138 0.000 1.033 98 S CA 1.631 59.731 58.200 -0.166 0.000 1.011 98 S CB -0.288 62.844 63.200 -0.114 0.000 0.852 98 S HN 0.491 nan 8.310 nan 0.000 0.457 99 E N 1.134 121.279 120.200 -0.091 0.000 2.085 99 E HA -0.178 4.173 4.350 0.001 0.000 0.194 99 E C 2.173 178.735 176.600 -0.064 0.000 0.994 99 E CA 1.509 57.875 56.400 -0.057 0.000 0.801 99 E CB -0.167 29.528 29.700 -0.009 0.000 0.743 99 E HN 0.615 nan 8.360 nan 0.000 0.453 100 S N 0.305 115.962 115.700 -0.072 0.000 2.382 100 S HA -0.158 4.312 4.470 0.001 0.000 0.228 100 S C 2.048 176.597 174.600 -0.084 0.000 1.027 100 S CA 1.182 59.344 58.200 -0.063 0.000 0.991 100 S CB -0.554 62.617 63.200 -0.047 0.000 0.823 100 S HN 0.349 nan 8.310 nan 0.000 0.469 101 I N 2.323 122.797 120.570 -0.161 0.000 2.252 101 I HA -0.152 4.019 4.170 0.001 0.000 0.245 101 I C 2.449 178.463 176.117 -0.172 0.000 1.102 101 I CA 1.101 62.261 61.300 -0.233 0.000 1.385 101 I CB -0.658 37.038 38.000 -0.505 0.000 1.064 101 I HN 0.273 nan 8.210 nan 0.000 0.414 102 N N 1.233 119.847 118.700 -0.143 0.000 2.104 102 N HA -0.236 4.505 4.740 0.001 0.000 0.190 102 N C 1.650 177.137 175.510 -0.038 0.000 1.024 102 N CA 1.598 54.593 53.050 -0.091 0.000 0.853 102 N CB -0.793 37.653 38.487 -0.069 0.000 1.008 102 N HN 0.343 nan 8.380 nan 0.000 0.424 103 N N 1.007 119.690 118.700 -0.028 0.000 2.061 103 N HA -0.078 4.663 4.740 0.001 0.000 0.193 103 N C 1.621 177.154 175.510 0.038 0.000 1.030 103 N CA 1.108 54.163 53.050 0.008 0.000 0.856 103 N CB -0.208 38.275 38.487 -0.005 0.000 1.023 103 N HN 0.276 nan 8.380 nan 0.000 0.424 104 I N -0.706 119.871 120.570 0.012 0.000 2.252 104 I HA -0.197 3.974 4.170 0.001 0.000 0.245 104 I C 2.031 178.193 176.117 0.074 0.000 1.102 104 I CA 0.657 61.984 61.300 0.044 0.000 1.385 104 I CB -0.384 37.633 38.000 0.028 0.000 1.064 104 I HN 0.008 nan 8.210 nan 0.000 0.414 105 V N 1.134 121.054 119.914 0.009 0.000 2.343 105 V HA -0.326 3.794 4.120 0.001 0.000 0.247 105 V C 2.246 178.424 176.094 0.141 0.000 1.051 105 V CA 2.392 64.704 62.300 0.020 0.000 1.036 105 V CB -0.717 31.032 31.823 -0.123 0.000 0.654 105 V HN 0.473 nan 8.190 nan 0.000 0.451 106 D N -0.544 119.916 120.400 0.099 0.000 2.104 106 D HA -0.257 4.384 4.640 0.001 0.000 0.194 106 D C 2.083 178.437 176.300 0.091 0.000 0.994 106 D CA 1.907 55.965 54.000 0.096 0.000 0.830 106 D CB -0.179 40.661 40.800 0.067 0.000 0.959 106 D HN 0.637 nan 8.370 nan 0.000 0.452 107 H N -0.796 118.292 119.070 0.030 0.000 2.389 107 H HA 0.080 4.637 4.556 0.001 0.000 0.299 107 H C 1.909 177.248 175.328 0.018 0.000 1.081 107 H CA 1.679 57.740 56.048 0.021 0.000 1.345 107 H CB -0.166 29.608 29.762 0.020 0.000 1.393 107 H HN 0.189 nan 8.280 nan 0.000 0.520 108 A N 0.592 123.498 122.820 0.143 0.000 1.908 108 A HA -0.155 4.166 4.320 0.001 0.000 0.218 108 A C 2.449 179.972 177.584 -0.101 0.000 1.181 108 A CA 1.711 53.789 52.037 0.068 0.000 0.627 108 A CB -0.783 18.307 19.000 0.151 0.000 0.818 108 A HN 0.509 nan 8.150 nan 0.000 0.445 109 I N -0.656 119.887 120.570 -0.046 0.000 2.179 109 I HA -0.285 3.886 4.170 0.001 0.000 0.242 109 I C 2.502 178.538 176.117 -0.134 0.000 1.088 109 I CA 1.733 62.951 61.300 -0.138 0.000 1.357 109 I CB -0.322 37.669 38.000 -0.016 0.000 1.051 109 I HN 0.296 nan 8.210 nan 0.000 0.409 110 K N 0.565 120.888 120.400 -0.129 0.000 2.097 110 K HA -0.144 4.177 4.320 0.001 0.000 0.206 110 K C 1.948 178.445 176.600 -0.171 0.000 1.049 110 K CA 1.881 58.076 56.287 -0.154 0.000 0.933 110 K CB -0.175 32.200 32.500 -0.210 0.000 0.717 110 K HN 0.389 nan 8.250 nan 0.000 0.442 111 S N 0.155 115.729 115.700 -0.210 0.000 2.575 111 S HA 0.134 4.605 4.470 0.001 0.000 0.215 111 S C 0.058 174.605 174.600 -0.089 0.000 0.966 111 S CA -0.255 57.861 58.200 -0.141 0.000 0.911 111 S CB -0.035 63.089 63.200 -0.127 0.000 0.780 111 S HN 0.195 nan 8.310 nan 0.000 0.514 112 K N 0.628 120.947 120.400 -0.135 0.000 3.129 112 K HA -0.153 4.168 4.320 0.001 0.000 0.273 112 K C -0.869 175.642 176.600 -0.148 0.000 1.123 112 K CA 0.872 57.085 56.287 -0.123 0.000 0.800 112 K CB -1.805 30.715 32.500 0.033 0.000 1.238 112 K HN 0.456 nan 8.250 nan 0.000 0.492 113 D N 0.588 120.862 120.400 -0.209 0.000 2.522 113 D HA 0.086 4.727 4.640 0.001 0.000 0.218 113 D C 0.814 177.059 176.300 -0.093 0.000 1.149 113 D CA -0.184 53.780 54.000 -0.061 0.000 0.981 113 D CB 0.311 41.135 40.800 0.040 0.000 1.041 113 D HN 0.210 nan 8.370 nan 0.000 0.518 114 H N 1.716 120.865 119.070 0.131 0.000 2.544 114 H HA 0.108 4.665 4.556 0.001 0.000 0.269 114 H C 1.725 177.190 175.328 0.229 0.000 0.970 114 H CA 0.769 56.914 56.048 0.163 0.000 1.219 114 H CB 0.495 30.287 29.762 0.050 0.000 1.421 114 H HN 0.486 nan 8.280 nan 0.000 0.555 115 A N 0.705 123.700 122.820 0.292 0.000 1.883 115 A HA -0.164 4.157 4.320 0.001 0.000 0.217 115 A C 2.522 180.324 177.584 0.364 0.000 1.186 115 A CA 2.131 54.355 52.037 0.311 0.000 0.624 115 A CB -0.784 18.382 19.000 0.276 0.000 0.822 115 A HN 0.305 nan 8.150 nan 0.000 0.444 116 T N -1.116 113.644 114.554 0.343 0.000 2.812 116 T HA -0.065 4.285 4.350 0.001 0.000 0.264 116 T C 1.604 176.417 174.700 0.187 0.000 1.042 116 T CA 1.312 63.579 62.100 0.279 0.000 1.140 116 T CB -0.396 68.648 68.868 0.293 0.000 0.870 116 T HN 0.453 nan 8.240 nan 0.000 0.445 117 F N 3.044 123.037 119.950 0.072 0.000 2.065 117 F HA -0.219 4.308 4.527 0.001 0.000 0.298 117 F C 2.420 178.253 175.800 0.054 0.000 1.112 117 F CA 1.710 59.738 58.000 0.046 0.000 1.212 117 F CB -0.356 38.691 39.000 0.079 0.000 0.975 117 F HN 0.111 nan 8.300 nan 0.000 0.476 118 N N 0.201 119.122 118.700 0.370 0.000 2.104 118 N HA -0.292 4.449 4.740 0.001 0.000 0.190 118 N C 2.172 177.737 175.510 0.091 0.000 1.024 118 N CA 1.830 55.027 53.050 0.244 0.000 0.853 118 N CB -0.677 37.983 38.487 0.287 0.000 1.008 118 N HN 0.481 nan 8.380 nan 0.000 0.424 119 F N 1.610 121.533 119.950 -0.046 0.000 2.134 119 F HA -0.052 4.475 4.527 0.001 0.000 0.299 119 F C 2.053 177.738 175.800 -0.192 0.000 1.097 119 F CA 1.023 58.939 58.000 -0.139 0.000 1.264 119 F CB -0.233 38.415 39.000 -0.587 0.000 1.001 119 F HN -0.008 nan 8.300 nan 0.000 0.479 120 L N 0.397 121.279 121.223 -0.570 0.000 2.551 120 L HA -0.128 4.213 4.340 0.001 0.000 0.228 120 L C 2.270 178.642 176.870 -0.829 0.000 1.153 120 L CA 0.137 54.495 54.840 -0.803 0.000 0.851 120 L CB -0.626 41.168 42.059 -0.441 0.000 0.959 120 L HN 0.216 nan 8.230 nan 0.000 0.451 121 Q N 0.190 119.636 119.800 -0.591 0.000 2.124 121 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 121 Q C 2.059 177.853 176.000 -0.345 0.000 0.977 121 Q CA 1.753 57.302 55.803 -0.424 0.000 0.850 121 Q CB -0.484 28.112 28.738 -0.236 0.000 0.901 121 Q HN 0.766 nan 8.270 nan 0.000 0.429 122 W N -0.374 120.776 121.300 -0.251 0.000 2.350 122 W HA -0.204 4.458 4.660 0.002 0.000 0.289 122 W C 1.576 178.008 176.519 -0.144 0.000 1.215 122 W CA 0.781 58.017 57.345 -0.181 0.000 1.236 122 W CB -1.166 28.177 29.460 -0.195 0.000 1.130 122 W HN 0.091 nan 8.180 nan 0.000 0.541 123 Y N 2.128 121.469 120.300 -1.598 0.000 2.286 123 Y HA -0.056 4.495 4.550 0.001 0.000 0.293 123 Y C 2.631 178.073 175.900 -0.763 0.000 1.124 123 Y CA 1.337 58.465 58.100 -1.620 0.000 1.178 123 Y CB -0.918 36.285 38.460 -2.095 0.000 1.010 123 Y HN -0.187 nan 8.280 nan 0.000 0.536 124 V N 0.432 119.969 119.914 -0.629 0.000 2.295 124 V HA -0.321 3.799 4.120 0.001 0.000 0.246 124 V C 2.680 178.621 176.094 -0.255 0.000 1.049 124 V CA 1.947 63.979 62.300 -0.447 0.000 1.024 124 V CB -1.559 30.033 31.823 -0.384 0.000 0.648 124 V HN 0.477 nan 8.190 nan 0.000 0.447 125 A N -0.498 122.210 122.820 -0.187 0.000 1.873 125 A HA -0.217 4.104 4.320 0.001 0.000 0.215 125 A C 2.185 179.787 177.584 0.031 0.000 1.186 125 A CA 1.785 53.796 52.037 -0.043 0.000 0.616 125 A CB -0.457 18.536 19.000 -0.012 0.000 0.823 125 A HN 0.617 nan 8.150 nan 0.000 0.442 126 E N -1.011 119.197 120.200 0.013 0.000 2.072 126 E HA -0.239 4.112 4.350 0.001 0.000 0.191 126 E C 2.257 178.888 176.600 0.052 0.000 0.985 126 E CA 1.319 57.771 56.400 0.087 0.000 0.801 126 E CB -0.139 29.673 29.700 0.187 0.000 0.750 126 E HN 0.638 nan 8.360 nan 0.000 0.452 127 Q N 0.553 120.296 119.800 -0.096 0.000 2.124 127 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 127 Q C 1.873 177.868 176.000 -0.008 0.000 0.977 127 Q CA 1.962 57.706 55.803 -0.099 0.000 0.850 127 Q CB -0.382 28.151 28.738 -0.342 0.000 0.901 127 Q HN 0.404 nan 8.270 nan 0.000 0.429 128 H N 0.085 119.108 119.070 -0.078 0.000 2.319 128 H HA -0.099 4.458 4.556 0.001 0.000 0.299 128 H C 1.895 177.249 175.328 0.042 0.000 1.092 128 H CA 2.194 58.227 56.048 -0.025 0.000 1.302 128 H CB -0.127 29.609 29.762 -0.044 0.000 1.373 128 H HN 0.515 nan 8.280 nan 0.000 0.497 129 E N 0.140 120.327 120.200 -0.021 0.000 2.085 129 E HA -0.220 4.131 4.350 0.001 0.000 0.194 129 E C 2.046 178.666 176.600 0.034 0.000 0.994 129 E CA 1.505 57.894 56.400 -0.019 0.000 0.801 129 E CB -0.019 29.731 29.700 0.083 0.000 0.743 129 E HN 0.721 nan 8.360 nan 0.000 0.453 130 E N 0.294 120.567 120.200 0.121 0.000 2.077 130 E HA -0.219 4.132 4.350 0.001 0.000 0.193 130 E C 2.113 178.889 176.600 0.293 0.000 0.989 130 E CA 1.144 57.697 56.400 0.254 0.000 0.800 130 E CB -0.077 29.827 29.700 0.340 0.000 0.746 130 E HN 0.343 nan 8.360 nan 0.000 0.452 131 E N 0.633 120.924 120.200 0.151 0.000 2.072 131 E HA -0.164 4.187 4.350 0.001 0.000 0.191 131 E C 2.165 178.886 176.600 0.201 0.000 0.985 131 E CA 0.919 57.435 56.400 0.193 0.000 0.801 131 E CB 0.190 29.939 29.700 0.081 0.000 0.750 131 E HN 0.042 nan 8.360 nan 0.000 0.452 132 V N 1.511 121.415 119.914 -0.016 0.000 2.332 132 V HA -0.265 3.855 4.120 0.001 0.000 0.248 132 V C 2.478 178.567 176.094 -0.008 0.000 1.055 132 V CA 1.596 63.858 62.300 -0.064 0.000 1.038 132 V CB -0.502 31.193 31.823 -0.213 0.000 0.651 132 V HN 0.344 nan 8.190 nan 0.000 0.450 133 L N -0.586 120.666 121.223 0.048 0.000 2.017 133 L HA -0.127 4.214 4.340 0.001 0.000 0.208 133 L C 2.140 178.987 176.870 -0.039 0.000 1.073 133 L CA 2.095 56.947 54.840 0.021 0.000 0.745 133 L CB -0.700 41.409 42.059 0.083 0.000 0.894 133 L HN 0.246 nan 8.230 nan 0.000 0.432 134 F N 0.087 120.072 119.950 0.058 0.000 2.234 134 F HA -0.156 4.372 4.527 0.002 0.000 0.299 134 F C 2.538 178.234 175.800 -0.174 0.000 1.087 134 F CA 1.623 59.680 58.000 0.095 0.000 1.340 134 F CB -0.532 38.627 39.000 0.265 0.000 1.031 134 F HN 0.098 nan 8.300 nan 0.000 0.500 135 K N 0.731 120.988 120.400 -0.239 0.000 2.032 135 K HA -0.206 4.115 4.320 0.001 0.000 0.209 135 K C 1.512 177.908 176.600 -0.340 0.000 1.048 135 K CA 2.063 57.961 56.287 -0.649 0.000 0.927 135 K CB -0.581 31.648 32.500 -0.451 0.000 0.712 135 K HN 0.147 nan 8.250 nan 0.000 0.441 136 D N 0.752 121.029 120.400 -0.206 0.000 2.117 136 D HA -0.116 4.525 4.640 0.001 0.000 0.197 136 D C 2.087 178.263 176.300 -0.208 0.000 0.987 136 D CA 1.075 54.975 54.000 -0.167 0.000 0.829 136 D CB -0.129 40.610 40.800 -0.101 0.000 0.961 136 D HN 0.312 nan 8.370 nan 0.000 0.460 137 I N 0.168 120.580 120.570 -0.264 0.000 2.286 137 I HA -0.200 3.971 4.170 0.001 0.000 0.245 137 I C 2.270 178.150 176.117 -0.394 0.000 1.104 137 I CA 0.278 61.343 61.300 -0.393 0.000 1.397 137 I CB -0.044 37.546 38.000 -0.684 0.000 1.072 137 I HN -0.001 nan 8.210 nan 0.000 0.417 138 L N 0.992 122.057 121.223 -0.264 0.000 1.989 138 L HA -0.259 4.082 4.340 0.001 0.000 0.211 138 L C 1.964 178.718 176.870 -0.194 0.000 1.071 138 L CA 2.055 56.792 54.840 -0.172 0.000 0.749 138 L CB -0.872 41.132 42.059 -0.091 0.000 0.890 138 L HN 0.164 nan 8.230 nan 0.000 0.431 139 D N -0.381 119.890 120.400 -0.214 0.000 2.133 139 D HA -0.242 4.399 4.640 0.001 0.000 0.192 139 D C 2.206 178.376 176.300 -0.217 0.000 1.001 139 D CA 1.387 55.274 54.000 -0.187 0.000 0.844 139 D CB -0.046 40.648 40.800 -0.178 0.000 0.944 139 D HN 0.145 nan 8.370 nan 0.000 0.447 140 K N 0.434 120.658 120.400 -0.293 0.000 2.025 140 K HA 0.020 4.341 4.320 0.001 0.000 0.207 140 K C 2.155 178.549 176.600 -0.345 0.000 1.049 140 K CA 0.611 56.656 56.287 -0.404 0.000 0.933 140 K CB -0.563 31.540 32.500 -0.662 0.000 0.714 140 K HN 0.176 nan 8.250 nan 0.000 0.438 141 I N 0.710 121.093 120.570 -0.312 0.000 2.208 141 I HA -0.313 3.858 4.170 0.001 0.000 0.245 141 I C 1.943 177.965 176.117 -0.158 0.000 1.097 141 I CA 1.607 62.766 61.300 -0.236 0.000 1.363 141 I CB -0.265 37.592 38.000 -0.239 0.000 1.051 141 I HN 0.293 nan 8.210 nan 0.000 0.413 142 E N 0.334 120.450 120.200 -0.140 0.000 2.150 142 E HA -0.226 4.125 4.350 0.001 0.000 0.193 142 E C 2.083 178.621 176.600 -0.103 0.000 0.985 142 E CA 0.890 57.231 56.400 -0.097 0.000 0.814 142 E CB -0.094 29.560 29.700 -0.077 0.000 0.752 142 E HN 0.311 nan 8.360 nan 0.000 0.466 143 L N 1.046 122.187 121.223 -0.137 0.000 2.027 143 L HA -0.138 4.203 4.340 0.001 0.000 0.206 143 L C 2.007 178.803 176.870 -0.123 0.000 1.074 143 L CA 1.551 56.312 54.840 -0.131 0.000 0.745 143 L CB -0.188 41.773 42.059 -0.164 0.000 0.898 143 L HN 0.079 nan 8.230 nan 0.000 0.433 144 I N -0.341 120.140 120.570 -0.148 0.000 2.202 144 I HA 0.027 4.198 4.170 0.001 0.000 0.242 144 I C 1.367 177.433 176.117 -0.086 0.000 1.091 144 I CA 0.757 61.983 61.300 -0.123 0.000 1.368 144 I CB -0.937 36.977 38.000 -0.145 0.000 1.058 144 I HN 0.486 nan 8.210 nan 0.000 0.410 145 G N 0.835 109.587 108.800 -0.080 0.000 2.781 145 G HA2 -0.233 3.727 3.960 0.001 0.000 0.683 145 G HA3 -0.233 3.727 3.960 0.001 0.000 0.683 145 G C 0.000 174.877 174.900 -0.039 0.000 1.390 145 G CA -0.105 44.962 45.100 -0.054 0.000 0.850 145 G HN 0.224 nan 8.290 nan 0.000 0.557 146 N N 0.324 119.011 118.700 -0.021 0.000 2.325 146 N HA 0.053 4.794 4.740 0.001 0.000 0.182 146 N C 0.848 176.355 175.510 -0.005 0.000 1.088 146 N CA 0.612 53.663 53.050 0.002 0.000 0.879 146 N CB 0.367 38.867 38.487 0.022 0.000 0.983 146 N HN 0.726 nan 8.380 nan 0.000 0.471 147 E N 1.377 121.559 120.200 -0.031 0.000 2.408 147 E HA -0.001 4.350 4.350 0.001 0.000 0.259 147 E C 0.702 177.241 176.600 -0.102 0.000 1.110 147 E CA -0.025 56.346 56.400 -0.048 0.000 0.929 147 E CB 0.665 30.332 29.700 -0.055 0.000 0.971 147 E HN 0.350 nan 8.360 nan 0.000 0.438 148 N N 1.353 119.992 118.700 -0.100 0.000 1.211 148 N HA -0.374 4.367 4.740 0.001 0.000 0.135 148 N C 0.461 175.923 175.510 -0.079 0.000 0.603 148 N CA 1.654 54.612 53.050 -0.153 0.000 0.964 148 N CB -0.983 37.282 38.487 -0.370 0.000 1.307 148 N HN 0.765 nan 8.380 nan 0.000 0.501 149 H N 0.139 119.242 119.070 0.054 0.000 2.488 149 H HA 0.415 4.972 4.556 0.002 0.000 0.294 149 H C 1.581 176.984 175.328 0.126 0.000 1.088 149 H CA 0.049 56.157 56.048 0.099 0.000 1.086 149 H CB -0.013 29.808 29.762 0.099 0.000 1.569 149 H HN 0.660 nan 8.280 nan 0.000 0.548 150 G N 1.569 110.387 108.800 0.030 0.000 2.440 150 G HA2 -0.223 3.738 3.960 0.001 0.000 0.218 150 G HA3 -0.223 3.738 3.960 0.001 0.000 0.218 150 G C 1.617 176.553 174.900 0.059 0.000 1.154 150 G CA 0.306 45.422 45.100 0.027 0.000 0.767 150 G HN 0.367 nan 8.290 nan 0.000 0.552 151 L N -0.904 120.374 121.223 0.090 0.000 2.042 151 L HA -0.113 4.228 4.340 0.001 0.000 0.210 151 L C 2.603 179.546 176.870 0.122 0.000 1.076 151 L CA 1.613 56.512 54.840 0.097 0.000 0.749 151 L CB -0.390 41.745 42.059 0.126 0.000 0.893 151 L HN 0.393 nan 8.230 nan 0.000 0.432 152 Y N 0.551 120.892 120.300 0.069 0.000 2.128 152 Y HA -0.279 4.272 4.550 0.001 0.000 0.284 152 Y C 2.302 178.233 175.900 0.051 0.000 1.154 152 Y CA 1.640 59.778 58.100 0.064 0.000 1.149 152 Y CB -0.335 38.170 38.460 0.077 0.000 0.976 152 Y HN 0.025 nan 8.280 nan 0.000 0.505 153 L N -0.168 121.007 121.223 -0.079 0.000 2.046 153 L HA -0.217 4.124 4.340 0.001 0.000 0.208 153 L C 2.827 179.602 176.870 -0.157 0.000 1.077 153 L CA 1.203 55.939 54.840 -0.173 0.000 0.747 153 L CB -1.119 40.944 42.059 0.006 0.000 0.896 153 L HN 0.365 nan 8.230 nan 0.000 0.432 154 A N -0.034 122.721 122.820 -0.108 0.000 1.902 154 A HA -0.289 4.031 4.320 0.001 0.000 0.217 154 A C 1.969 179.482 177.584 -0.119 0.000 1.181 154 A CA 2.200 54.163 52.037 -0.122 0.000 0.623 154 A CB -0.652 18.272 19.000 -0.126 0.000 0.818 154 A HN 0.430 nan 8.150 nan 0.000 0.443 155 D N -1.299 119.030 120.400 -0.117 0.000 2.144 155 D HA -0.135 4.506 4.640 0.001 0.000 0.200 155 D C 2.143 178.353 176.300 -0.151 0.000 0.978 155 D CA 1.169 55.106 54.000 -0.104 0.000 0.833 155 D CB -0.023 40.759 40.800 -0.031 0.000 0.961 155 D HN 0.309 nan 8.370 nan 0.000 0.470 156 Q N -0.752 118.894 119.800 -0.257 0.000 2.119 156 Q HA -0.181 4.160 4.340 0.001 0.000 0.201 156 Q C 1.943 177.844 176.000 -0.164 0.000 0.972 156 Q CA 0.894 56.541 55.803 -0.260 0.000 0.847 156 Q CB -0.625 27.842 28.738 -0.451 0.000 0.903 156 Q HN 0.526 nan 8.270 nan 0.000 0.433 157 Y N 1.135 121.289 120.300 -0.243 0.000 2.128 157 Y HA -0.237 4.314 4.550 0.002 0.000 0.284 157 Y C 2.233 177.987 175.900 -0.243 0.000 1.154 157 Y CA 1.396 59.363 58.100 -0.222 0.000 1.149 157 Y CB -0.202 38.116 38.460 -0.236 0.000 0.976 157 Y HN -0.144 nan 8.280 nan 0.000 0.505 158 V N 0.681 120.462 119.914 -0.222 0.000 2.407 158 V HA -0.297 3.824 4.120 0.001 0.000 0.248 158 V C 2.391 178.344 176.094 -0.235 0.000 1.055 158 V CA 2.198 64.284 62.300 -0.357 0.000 1.049 158 V CB -0.699 30.895 31.823 -0.381 0.000 0.662 158 V HN 0.331 nan 8.190 nan 0.000 0.455 159 K N 0.381 120.689 120.400 -0.153 0.000 2.032 159 K HA -0.187 4.134 4.320 0.001 0.000 0.209 159 K C 2.213 178.750 176.600 -0.105 0.000 1.048 159 K CA 1.792 58.030 56.287 -0.082 0.000 0.927 159 K CB -0.720 31.739 32.500 -0.069 0.000 0.712 159 K HN 0.492 nan 8.250 nan 0.000 0.441 160 G N 1.406 110.093 108.800 -0.188 0.000 2.469 160 G HA2 -0.264 3.697 3.960 0.001 0.000 0.219 160 G HA3 -0.264 3.697 3.960 0.001 0.000 0.219 160 G C 1.503 176.279 174.900 -0.207 0.000 1.150 160 G CA 1.201 46.178 45.100 -0.205 0.000 0.763 160 G HN 0.299 nan 8.290 nan 0.000 0.561 161 I N 1.255 121.648 120.570 -0.296 0.000 2.179 161 I HA -0.172 3.999 4.170 0.001 0.000 0.242 161 I C 3.324 179.447 176.117 0.009 0.000 1.088 161 I CA 0.961 62.144 61.300 -0.195 0.000 1.357 161 I CB -0.325 37.493 38.000 -0.302 0.000 1.051 161 I HN 0.260 nan 8.210 nan 0.000 0.409 162 A N 1.026 123.904 122.820 0.097 0.000 1.883 162 A HA -0.242 4.079 4.320 0.001 0.000 0.217 162 A C 2.309 179.938 177.584 0.075 0.000 1.186 162 A CA 1.813 53.955 52.037 0.175 0.000 0.624 162 A CB -0.484 18.643 19.000 0.212 0.000 0.822 162 A HN 0.329 nan 8.150 nan 0.000 0.444 163 K N 0.251 120.670 120.400 0.031 0.000 2.097 163 K HA -0.103 4.218 4.320 0.001 0.000 0.205 163 K C 2.361 178.965 176.600 0.007 0.000 1.050 163 K CA 1.472 57.770 56.287 0.017 0.000 0.938 163 K CB -0.175 32.325 32.500 -0.000 0.000 0.718 163 K HN 0.664 nan 8.250 nan 0.000 0.442 164 S N 0.872 116.565 115.700 -0.011 0.000 2.423 164 S HA -0.095 4.376 4.470 0.001 0.000 0.231 164 S C 1.826 176.430 174.600 0.006 0.000 1.014 164 S CA 0.652 58.844 58.200 -0.015 0.000 0.965 164 S CB -0.095 63.079 63.200 -0.043 0.000 0.785 164 S HN 0.223 nan 8.310 nan 0.000 0.495 165 R N 0.800 121.314 120.500 0.023 0.000 2.276 165 R HA 0.296 4.637 4.340 0.001 0.000 0.196 165 R C 0.706 177.025 176.300 0.032 0.000 0.961 165 R CA 0.264 56.384 56.100 0.034 0.000 1.024 165 R CB 0.106 30.437 30.300 0.051 0.000 0.940 165 R HN 0.400 nan 8.270 nan 0.000 0.480 166 K N 0.000 120.419 120.400 0.032 0.000 2.780 166 K HA 0.000 4.321 4.320 0.001 0.000 0.191 166 K CA 0.000 56.306 56.287 0.032 0.000 0.838 166 K CB 0.000 32.523 32.500 0.039 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543