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_F 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 0.045 0.000 1.023 -5 H CB 0.000 29.776 29.762 0.023 0.000 1.292 -4 H N 2.229 121.341 119.070 0.071 0.000 2.562 -4 H HA 0.417 4.974 4.556 0.002 0.000 0.314 -4 H C -0.962 174.405 175.328 0.065 0.000 1.079 -4 H CA -0.169 55.887 56.048 0.014 0.000 1.349 -4 H CB 1.127 30.898 29.762 0.014 0.000 1.432 -4 H HN 0.545 nan 8.280 nan 0.000 0.479 -3 S N 4.375 119.795 115.700 -0.467 0.000 2.549 -3 S HA 0.158 4.629 4.470 0.002 0.000 0.297 -3 S C -0.297 173.942 174.600 -0.601 0.000 1.115 -3 S CA -0.966 57.014 58.200 -0.367 0.000 1.059 -3 S CB 1.751 64.850 63.200 -0.168 0.000 1.046 -3 S HN 0.635 nan 8.310 nan 0.000 0.506 -2 Q N 2.147 121.762 119.800 -0.308 0.000 2.392 -2 Q HA 0.148 4.489 4.340 0.002 0.000 0.262 -2 Q C -0.195 175.720 176.000 -0.141 0.000 1.003 -2 Q CA 0.115 55.808 55.803 -0.184 0.000 0.888 -2 Q CB 0.226 28.921 28.738 -0.072 0.000 1.260 -2 Q HN 0.537 nan 8.270 nan 0.000 0.435 -1 D N 2.441 122.799 120.400 -0.071 0.000 2.390 -1 D HA 0.082 4.723 4.640 0.002 0.000 0.236 -1 D C -2.085 174.181 176.300 -0.056 0.000 1.189 -1 D CA -0.959 53.014 54.000 -0.045 0.000 0.887 -1 D CB -0.234 40.563 40.800 -0.004 0.000 1.198 -1 D HN 0.200 nan 8.370 nan 0.000 0.444 0 P HA 0.027 nan 4.420 nan 0.000 0.264 0 P C 0.416 177.678 177.300 -0.063 0.000 1.183 0 P CA 0.335 63.394 63.100 -0.069 0.000 0.763 0 P CB 0.376 32.041 31.700 -0.059 0.000 0.807 1 M N 1.599 121.146 119.600 -0.089 0.000 2.556 1 M HA 0.079 4.560 4.480 0.002 0.000 0.245 1 M C 0.294 176.557 176.300 -0.062 0.000 1.128 1 M CA 0.789 56.043 55.300 -0.076 0.000 1.069 1 M CB -0.149 32.389 32.600 -0.105 0.000 1.469 1 M HN 0.267 nan 8.290 nan 0.000 0.494 2 L N -0.690 120.494 121.223 -0.066 0.000 2.322 2 L HA 0.448 4.789 4.340 0.002 0.000 0.269 2 L C 0.615 177.477 176.870 -0.013 0.000 1.012 2 L CA -0.995 53.826 54.840 -0.032 0.000 0.815 2 L CB 1.767 43.804 42.059 -0.038 0.000 1.295 2 L HN 0.048 nan 8.230 nan 0.000 0.438 3 S N -0.108 115.596 115.700 0.006 0.000 2.593 3 S HA 0.167 4.638 4.470 0.002 0.000 0.269 3 S C 0.768 175.369 174.600 0.001 0.000 1.334 3 S CA -0.504 57.700 58.200 0.008 0.000 1.015 3 S CB 1.158 64.370 63.200 0.020 0.000 0.912 3 S HN 0.643 nan 8.310 nan 0.000 0.541 4 K N 0.758 121.157 120.400 -0.001 0.000 2.074 4 K HA -0.153 4.168 4.320 0.002 0.000 0.209 4 K C 1.411 178.003 176.600 -0.014 0.000 1.048 4 K CA 2.091 58.374 56.287 -0.007 0.000 0.926 4 K CB -0.295 32.202 32.500 -0.005 0.000 0.713 4 K HN 0.628 nan 8.250 nan 0.000 0.444 5 D N 0.610 121.002 120.400 -0.014 0.000 2.097 5 D HA -0.131 4.510 4.640 0.002 0.000 0.195 5 D C 1.862 178.124 176.300 -0.063 0.000 0.989 5 D CA 0.868 54.840 54.000 -0.046 0.000 0.827 5 D CB -0.104 40.676 40.800 -0.034 0.000 0.966 5 D HN 0.060 nan 8.370 nan 0.000 0.456 6 I N 0.937 121.496 120.570 -0.018 0.000 2.226 6 I HA -0.190 3.981 4.170 0.002 0.000 0.245 6 I C 2.479 178.605 176.117 0.014 0.000 1.100 6 I CA 0.731 62.036 61.300 0.008 0.000 1.374 6 I CB -0.739 37.294 38.000 0.055 0.000 1.057 6 I HN 0.041 nan 8.210 nan 0.000 0.413 7 I N 0.638 121.211 120.570 0.005 0.000 2.163 7 I HA -0.366 3.805 4.170 0.002 0.000 0.243 7 I C 2.643 178.758 176.117 -0.003 0.000 1.085 7 I CA 1.560 62.860 61.300 0.001 0.000 1.347 7 I CB -0.384 37.608 38.000 -0.014 0.000 1.044 7 I HN 0.210 nan 8.210 nan 0.000 0.408 8 K N 1.130 121.519 120.400 -0.018 0.000 2.026 8 K HA -0.153 4.168 4.320 0.002 0.000 0.208 8 K C 2.174 178.760 176.600 -0.024 0.000 1.048 8 K CA 1.297 57.570 56.287 -0.022 0.000 0.929 8 K CB -0.061 32.419 32.500 -0.034 0.000 0.713 8 K HN 0.227 nan 8.250 nan 0.000 0.439 9 L N 0.817 122.012 121.223 -0.046 0.000 2.046 9 L HA -0.194 4.147 4.340 0.002 0.000 0.208 9 L C 2.346 179.221 176.870 0.008 0.000 1.077 9 L CA 1.001 55.813 54.840 -0.045 0.000 0.747 9 L CB -0.323 41.677 42.059 -0.098 0.000 0.896 9 L HN 0.233 nan 8.230 nan 0.000 0.432 10 L N -0.635 120.608 121.223 0.033 0.000 2.056 10 L HA -0.188 4.153 4.340 0.002 0.000 0.207 10 L C 2.121 179.025 176.870 0.057 0.000 1.078 10 L CA 1.445 56.328 54.840 0.072 0.000 0.749 10 L CB -0.533 41.595 42.059 0.115 0.000 0.901 10 L HN 0.316 nan 8.230 nan 0.000 0.433 11 N N -0.244 118.478 118.700 0.036 0.000 2.120 11 N HA -0.206 4.535 4.740 0.002 0.000 0.188 11 N C 1.706 177.236 175.510 0.033 0.000 1.024 11 N CA 1.159 54.227 53.050 0.029 0.000 0.852 11 N CB 0.041 38.537 38.487 0.015 0.000 1.003 11 N HN 0.318 nan 8.380 nan 0.000 0.424 12 E N 0.143 120.360 120.200 0.028 0.000 2.110 12 E HA -0.246 4.105 4.350 0.002 0.000 0.193 12 E C 1.854 178.486 176.600 0.053 0.000 0.988 12 E CA 0.845 57.266 56.400 0.035 0.000 0.804 12 E CB 0.024 29.737 29.700 0.021 0.000 0.745 12 E HN 0.258 nan 8.360 nan 0.000 0.458 13 Q N 0.431 120.266 119.800 0.059 0.000 2.119 13 Q HA -0.117 4.224 4.340 0.002 0.000 0.201 13 Q C 2.066 178.121 176.000 0.091 0.000 0.972 13 Q CA 1.042 56.897 55.803 0.087 0.000 0.847 13 Q CB -0.089 28.717 28.738 0.113 0.000 0.903 13 Q HN 0.119 nan 8.270 nan 0.000 0.433 14 V N 1.339 121.294 119.914 0.067 0.000 2.287 14 V HA -0.307 3.814 4.120 0.002 0.000 0.248 14 V C 1.927 178.061 176.094 0.067 0.000 1.053 14 V CA 2.128 64.460 62.300 0.053 0.000 1.027 14 V CB -0.685 31.160 31.823 0.036 0.000 0.646 14 V HN 0.474 nan 8.190 nan 0.000 0.447 15 N N -0.172 118.568 118.700 0.067 0.000 2.244 15 N HA -0.125 4.616 4.740 0.002 0.000 0.183 15 N C 1.855 177.421 175.510 0.093 0.000 1.016 15 N CA 1.013 54.106 53.050 0.073 0.000 0.866 15 N CB -0.171 38.351 38.487 0.058 0.000 0.980 15 N HN 0.535 nan 8.380 nan 0.000 0.430 16 K N 1.066 121.530 120.400 0.106 0.000 2.032 16 K HA -0.095 4.226 4.320 0.002 0.000 0.209 16 K C 1.670 178.368 176.600 0.165 0.000 1.048 16 K CA 0.932 57.303 56.287 0.140 0.000 0.927 16 K CB 0.070 32.650 32.500 0.134 0.000 0.712 16 K HN 0.147 nan 8.250 nan 0.000 0.441 17 E N 0.280 120.574 120.200 0.157 0.000 2.106 17 E HA -0.120 4.231 4.350 0.002 0.000 0.192 17 E C 2.032 178.727 176.600 0.158 0.000 0.984 17 E CA 0.882 57.388 56.400 0.176 0.000 0.806 17 E CB -0.046 29.755 29.700 0.169 0.000 0.750 17 E HN 0.263 nan 8.360 nan 0.000 0.458 18 M N 1.017 120.701 119.600 0.139 0.000 2.080 18 M HA -0.139 4.342 4.480 0.002 0.000 0.260 18 M C 1.840 178.210 176.300 0.117 0.000 1.068 18 M CA 1.140 56.530 55.300 0.151 0.000 1.109 18 M CB -1.333 31.346 32.600 0.132 0.000 1.342 18 M HN 0.071 nan 8.290 nan 0.000 0.405 19 N N 0.102 118.864 118.700 0.103 0.000 2.069 19 N HA -0.120 4.621 4.740 0.002 0.000 0.191 19 N C 1.929 177.466 175.510 0.046 0.000 1.031 19 N CA 1.433 54.524 53.050 0.069 0.000 0.852 19 N CB -0.189 38.341 38.487 0.072 0.000 1.018 19 N HN 0.264 nan 8.380 nan 0.000 0.423 20 S N 0.374 116.148 115.700 0.125 0.000 2.359 20 S HA -0.162 4.309 4.470 0.002 0.000 0.223 20 S C 2.134 176.801 174.600 0.112 0.000 1.039 20 S CA 1.576 59.872 58.200 0.160 0.000 1.042 20 S CB -0.425 62.999 63.200 0.374 0.000 0.915 20 S HN 0.416 nan 8.310 nan 0.000 0.439 21 S N 1.346 117.133 115.700 0.145 0.000 2.359 21 S HA -0.155 4.316 4.470 0.002 0.000 0.224 21 S C 1.794 176.437 174.600 0.073 0.000 1.035 21 S CA 1.590 59.861 58.200 0.117 0.000 1.018 21 S CB -0.614 62.648 63.200 0.103 0.000 0.876 21 S HN 0.519 nan 8.310 nan 0.000 0.448 22 N N 1.314 120.040 118.700 0.042 0.000 2.120 22 N HA -0.055 4.686 4.740 0.002 0.000 0.188 22 N C 1.655 177.174 175.510 0.015 0.000 1.024 22 N CA 1.219 54.286 53.050 0.029 0.000 0.852 22 N CB -0.848 37.653 38.487 0.024 0.000 1.003 22 N HN 0.404 nan 8.380 nan 0.000 0.424 23 L N 0.052 121.226 121.223 -0.081 0.000 2.042 23 L HA -0.147 4.194 4.340 0.002 0.000 0.210 23 L C 1.684 178.456 176.870 -0.164 0.000 1.076 23 L CA 1.665 56.392 54.840 -0.187 0.000 0.749 23 L CB -0.824 40.947 42.059 -0.480 0.000 0.893 23 L HN 0.111 nan 8.230 nan 0.000 0.432 24 Y N -1.430 118.869 120.300 -0.002 0.000 2.293 24 Y HA -0.164 4.387 4.550 0.002 0.000 0.291 24 Y C 2.452 178.396 175.900 0.073 0.000 1.137 24 Y CA 1.068 59.187 58.100 0.031 0.000 1.202 24 Y CB -0.514 37.985 38.460 0.065 0.000 0.990 24 Y HN 0.159 nan 8.280 nan 0.000 0.537 25 M N -1.048 118.674 119.600 0.204 0.000 2.117 25 M HA -0.196 4.285 4.480 0.002 0.000 0.262 25 M C 2.499 178.947 176.300 0.247 0.000 1.065 25 M CA 1.539 56.964 55.300 0.209 0.000 1.114 25 M CB -1.367 31.314 32.600 0.135 0.000 1.361 25 M HN 0.246 nan 8.290 nan 0.000 0.408 26 S N 0.049 115.877 115.700 0.214 0.000 2.355 26 S HA -0.082 4.389 4.470 0.002 0.000 0.222 26 S C 1.998 176.796 174.600 0.330 0.000 1.031 26 S CA 1.020 59.394 58.200 0.291 0.000 0.993 26 S CB -0.012 63.369 63.200 0.302 0.000 0.859 26 S HN 0.423 nan 8.310 nan 0.000 0.453 27 M N 0.936 120.613 119.600 0.128 0.000 2.108 27 M HA -0.091 4.390 4.480 0.002 0.000 0.261 27 M C 2.592 178.964 176.300 0.121 0.000 1.066 27 M CA 1.713 56.922 55.300 -0.150 0.000 1.107 27 M CB -0.648 31.767 32.600 -0.308 0.000 1.356 27 M HN 0.470 nan 8.290 nan 0.000 0.406 28 S N -0.219 115.618 115.700 0.229 0.000 2.353 28 S HA -0.207 4.264 4.470 0.002 0.000 0.222 28 S C 2.083 176.914 174.600 0.385 0.000 1.035 28 S CA 2.137 60.514 58.200 0.295 0.000 1.025 28 S CB -0.409 63.033 63.200 0.403 0.000 0.902 28 S HN 0.508 nan 8.310 nan 0.000 0.440 29 S N -0.471 115.485 115.700 0.427 0.000 2.359 29 S HA -0.196 4.275 4.470 0.002 0.000 0.224 29 S C 1.462 176.318 174.600 0.428 0.000 1.035 29 S CA 1.784 60.240 58.200 0.427 0.000 1.018 29 S CB -0.944 62.459 63.200 0.337 0.000 0.876 29 S HN 0.786 nan 8.310 nan 0.000 0.448 30 W N 1.285 122.761 121.300 0.294 0.000 2.318 30 W HA -0.254 4.407 4.660 0.001 0.000 0.313 30 W C 2.602 179.324 176.519 0.338 0.000 1.221 30 W CA 1.915 59.464 57.345 0.340 0.000 1.266 30 W CB -0.919 28.706 29.460 0.274 0.000 1.150 30 W HN 0.377 nan 8.180 nan 0.000 0.496 31 C N -1.220 118.409 119.300 0.550 0.000 2.432 31 C HA -0.220 4.241 4.460 0.002 0.000 0.277 31 C C 2.435 177.532 174.990 0.179 0.000 1.249 31 C CA 1.155 60.393 59.018 0.367 0.000 1.725 31 C CB -1.754 26.124 27.740 0.230 0.000 2.028 31 C HN 0.424 nan 8.230 nan 0.000 0.477 32 Y N 1.340 121.749 120.300 0.181 0.000 2.256 32 Y HA -0.225 4.326 4.550 0.001 0.000 0.288 32 Y C 2.809 178.718 175.900 0.014 0.000 1.155 32 Y CA 1.726 59.881 58.100 0.093 0.000 1.203 32 Y CB -0.329 38.179 38.460 0.081 0.000 0.980 32 Y HN 0.510 nan 8.280 nan 0.000 0.530 33 T N -3.907 110.726 114.554 0.131 0.000 3.129 33 T HA -0.009 4.342 4.350 0.002 0.000 0.251 33 T C 0.599 175.040 174.700 -0.432 0.000 1.117 33 T CA 0.504 62.534 62.100 -0.118 0.000 1.034 33 T CB -0.189 68.590 68.868 -0.149 0.000 0.968 33 T HN 0.398 nan 8.240 nan 0.000 0.526 34 H N 0.950 119.862 119.070 -0.262 0.000 2.492 34 H HA 0.405 4.962 4.556 0.002 0.000 0.264 34 H C 0.321 175.595 175.328 -0.090 0.000 1.150 34 H CA -0.168 55.696 56.048 -0.307 0.000 0.962 34 H CB 0.425 29.735 29.762 -0.753 0.000 1.766 34 H HN 0.308 nan 8.280 nan 0.000 0.589 35 S N 0.480 116.205 115.700 0.042 0.000 3.382 35 S HA -0.177 4.294 4.470 0.002 0.000 0.293 35 S C 0.458 175.126 174.600 0.113 0.000 1.262 35 S CA 0.366 58.613 58.200 0.079 0.000 0.969 35 S CB -1.672 61.569 63.200 0.068 0.000 1.136 35 S HN 0.410 nan 8.310 nan 0.000 0.635 36 L N 2.276 123.568 121.223 0.116 0.000 2.589 36 L HA 0.284 4.625 4.340 0.002 0.000 0.244 36 L C 1.246 178.112 176.870 -0.008 0.000 1.159 36 L CA -0.395 54.505 54.840 0.100 0.000 1.074 36 L CB 0.362 42.522 42.059 0.168 0.000 1.391 36 L HN 0.206 nan 8.230 nan 0.000 0.423 37 D N 0.131 120.533 120.400 0.004 0.000 2.312 37 D HA -0.103 4.538 4.640 0.002 0.000 0.211 37 D C 1.686 177.915 176.300 -0.119 0.000 0.964 37 D CA 0.918 54.863 54.000 -0.091 0.000 0.877 37 D CB 0.219 41.132 40.800 0.188 0.000 0.924 37 D HN 0.394 nan 8.370 nan 0.000 0.515 38 G N 0.947 109.726 108.800 -0.035 0.000 2.414 38 G HA2 -0.095 3.866 3.960 0.002 0.000 0.215 38 G HA3 -0.095 3.866 3.960 0.002 0.000 0.215 38 G C 1.805 176.709 174.900 0.007 0.000 1.188 38 G CA 1.373 46.461 45.100 -0.019 0.000 0.783 38 G HN 0.469 nan 8.290 nan 0.000 0.537 39 A N 0.887 123.721 122.820 0.023 0.000 1.930 39 A HA 0.180 4.501 4.320 0.002 0.000 0.217 39 A C 2.693 180.340 177.584 0.105 0.000 1.175 39 A CA 2.040 54.175 52.037 0.164 0.000 0.627 39 A CB -1.109 18.048 19.000 0.263 0.000 0.815 39 A HN 0.539 nan 8.150 nan 0.000 0.443 40 G N 0.154 108.817 108.800 -0.227 0.000 2.491 40 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 40 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 40 G C 1.515 176.217 174.900 -0.330 0.000 1.180 40 G CA 1.386 46.065 45.100 -0.701 0.000 0.774 40 G HN 0.532 nan 8.290 nan 0.000 0.562 41 L N -0.309 120.797 121.223 -0.194 0.000 1.994 41 L HA 0.065 4.406 4.340 0.002 0.000 0.208 41 L C 2.508 179.526 176.870 0.247 0.000 1.071 41 L CA 2.004 56.954 54.840 0.183 0.000 0.745 41 L CB -0.826 41.334 42.059 0.167 0.000 0.892 41 L HN 0.231 nan 8.230 nan 0.000 0.431 42 F N -0.207 119.789 119.950 0.076 0.000 2.091 42 F HA -0.277 4.251 4.527 0.001 0.000 0.299 42 F C 2.043 177.929 175.800 0.142 0.000 1.103 42 F CA 2.152 60.198 58.000 0.076 0.000 1.228 42 F CB -0.323 38.691 39.000 0.023 0.000 0.984 42 F HN 0.088 nan 8.300 nan 0.000 0.477 43 L N -1.311 120.062 121.223 0.249 0.000 2.156 43 L HA -0.139 4.202 4.340 0.002 0.000 0.208 43 L C 2.330 179.310 176.870 0.183 0.000 1.095 43 L CA 0.945 55.901 54.840 0.193 0.000 0.770 43 L CB -0.796 41.442 42.059 0.298 0.000 0.914 43 L HN 0.236 nan 8.230 nan 0.000 0.439 44 F N 1.383 121.406 119.950 0.122 0.000 2.102 44 F HA -0.255 4.272 4.527 0.001 0.000 0.298 44 F C 2.161 177.989 175.800 0.047 0.000 1.105 44 F CA 1.812 59.892 58.000 0.134 0.000 1.239 44 F CB -0.113 39.019 39.000 0.221 0.000 0.991 44 F HN 0.084 nan 8.300 nan 0.000 0.474 45 D N -1.122 119.372 120.400 0.156 0.000 2.178 45 D HA -0.196 4.445 4.640 0.002 0.000 0.201 45 D C 1.986 178.195 176.300 -0.152 0.000 0.980 45 D CA 1.548 55.546 54.000 -0.003 0.000 0.842 45 D CB -0.529 40.299 40.800 0.046 0.000 0.948 45 D HN 0.446 nan 8.370 nan 0.000 0.472 46 H N 0.610 119.479 119.070 -0.335 0.000 2.357 46 H HA 0.097 4.654 4.556 0.001 0.000 0.301 46 H C 1.863 177.031 175.328 -0.267 0.000 1.082 46 H CA 1.727 57.547 56.048 -0.379 0.000 1.342 46 H CB -0.145 29.283 29.762 -0.557 0.000 1.389 46 H HN 0.031 nan 8.280 nan 0.000 0.511 47 A N 0.915 123.585 122.820 -0.249 0.000 1.883 47 A HA -0.141 4.180 4.320 0.002 0.000 0.217 47 A C 2.630 180.073 177.584 -0.235 0.000 1.186 47 A CA 2.031 53.969 52.037 -0.164 0.000 0.624 47 A CB -1.433 17.519 19.000 -0.080 0.000 0.822 47 A HN 0.603 nan 8.150 nan 0.000 0.444 48 A N -0.667 121.954 122.820 -0.331 0.000 1.933 48 A HA -0.146 4.175 4.320 0.002 0.000 0.218 48 A C 1.973 179.457 177.584 -0.165 0.000 1.175 48 A CA 2.157 54.040 52.037 -0.256 0.000 0.628 48 A CB -0.454 18.362 19.000 -0.306 0.000 0.814 48 A HN 0.507 nan 8.150 nan 0.000 0.444 49 E N 0.287 120.340 120.200 -0.245 0.000 2.106 49 E HA -0.155 4.196 4.350 0.002 0.000 0.192 49 E C 1.890 178.158 176.600 -0.553 0.000 0.984 49 E CA 1.400 57.608 56.400 -0.319 0.000 0.806 49 E CB -0.161 29.387 29.700 -0.254 0.000 0.750 49 E HN 0.557 nan 8.360 nan 0.000 0.458 50 E N -0.462 119.469 120.200 -0.447 0.000 2.077 50 E HA -0.203 4.148 4.350 0.002 0.000 0.193 50 E C 1.977 178.514 176.600 -0.106 0.000 0.989 50 E CA 0.988 57.215 56.400 -0.290 0.000 0.800 50 E CB -0.696 28.947 29.700 -0.094 0.000 0.746 50 E HN 0.440 nan 8.360 nan 0.000 0.452 51 Y N 2.368 122.571 120.300 -0.161 0.000 2.224 51 Y HA -0.181 4.370 4.550 0.001 0.000 0.289 51 Y C 2.046 177.903 175.900 -0.072 0.000 1.146 51 Y CA 1.509 59.558 58.100 -0.085 0.000 1.182 51 Y CB 0.162 38.569 38.460 -0.088 0.000 0.983 51 Y HN -0.063 nan 8.280 nan 0.000 0.524 52 E N -0.367 119.761 120.200 -0.120 0.000 2.085 52 E HA -0.241 4.110 4.350 0.002 0.000 0.194 52 E C 2.000 178.558 176.600 -0.071 0.000 0.994 52 E CA 1.923 58.239 56.400 -0.140 0.000 0.801 52 E CB -0.670 28.968 29.700 -0.103 0.000 0.743 52 E HN 0.760 nan 8.360 nan 0.000 0.453 53 H N 0.501 119.563 119.070 -0.013 0.000 2.353 53 H HA -0.049 4.508 4.556 0.001 0.000 0.300 53 H C 2.149 177.436 175.328 -0.068 0.000 1.090 53 H CA 0.882 56.958 56.048 0.047 0.000 1.327 53 H CB 0.017 29.842 29.762 0.105 0.000 1.383 53 H HN 0.199 nan 8.280 nan 0.000 0.508 54 A N 1.717 124.532 122.820 -0.007 0.000 1.883 54 A HA -0.231 4.090 4.320 0.002 0.000 0.217 54 A C 2.149 179.640 177.584 -0.156 0.000 1.186 54 A CA 1.774 53.754 52.037 -0.095 0.000 0.624 54 A CB -0.376 18.534 19.000 -0.149 0.000 0.822 54 A HN 0.320 nan 8.150 nan 0.000 0.444 55 K N -0.367 119.851 120.400 -0.303 0.000 2.063 55 K HA -0.169 4.152 4.320 0.002 0.000 0.208 55 K C 2.143 178.697 176.600 -0.077 0.000 1.048 55 K CA 1.756 57.899 56.287 -0.239 0.000 0.928 55 K CB -0.201 32.120 32.500 -0.300 0.000 0.713 55 K HN 0.440 nan 8.250 nan 0.000 0.442 56 K N 0.783 121.167 120.400 -0.027 0.000 2.057 56 K HA -0.082 4.239 4.320 0.002 0.000 0.206 56 K C 2.154 178.917 176.600 0.271 0.000 1.050 56 K CA 1.014 57.342 56.287 0.067 0.000 0.935 56 K CB -0.109 32.339 32.500 -0.086 0.000 0.715 56 K HN 0.073 nan 8.250 nan 0.000 0.439 57 L N 0.754 122.115 121.223 0.231 0.000 2.046 57 L HA -0.198 4.143 4.340 0.002 0.000 0.208 57 L C 2.318 179.271 176.870 0.137 0.000 1.077 57 L CA 1.153 56.132 54.840 0.232 0.000 0.747 57 L CB -0.490 41.624 42.059 0.091 0.000 0.896 57 L HN 0.156 nan 8.230 nan 0.000 0.432 58 I N -0.030 120.571 120.570 0.053 0.000 2.163 58 I HA -0.344 3.827 4.170 0.002 0.000 0.243 58 I C 2.470 178.592 176.117 0.008 0.000 1.085 58 I CA 1.637 62.944 61.300 0.012 0.000 1.347 58 I CB -0.279 37.705 38.000 -0.026 0.000 1.044 58 I HN 0.164 nan 8.210 nan 0.000 0.408 59 I N -0.064 120.520 120.570 0.024 0.000 2.151 59 I HA -0.357 3.814 4.170 0.002 0.000 0.243 59 I C 2.491 178.605 176.117 -0.005 0.000 1.080 59 I CA 1.668 62.976 61.300 0.013 0.000 1.339 59 I CB -0.424 37.595 38.000 0.032 0.000 1.039 59 I HN 0.155 nan 8.210 nan 0.000 0.409 60 F N 1.345 121.177 119.950 -0.197 0.000 2.134 60 F HA -0.213 4.315 4.527 0.001 0.000 0.299 60 F C 2.198 177.837 175.800 -0.268 0.000 1.097 60 F CA 1.613 59.362 58.000 -0.418 0.000 1.264 60 F CB -0.301 38.078 39.000 -1.035 0.000 1.001 60 F HN -0.102 nan 8.300 nan 0.000 0.479 61 L N -0.050 121.080 121.223 -0.155 0.000 2.017 61 L HA -0.286 4.055 4.340 0.002 0.000 0.208 61 L C 2.339 179.092 176.870 -0.196 0.000 1.073 61 L CA 1.450 56.178 54.840 -0.186 0.000 0.745 61 L CB -0.967 41.055 42.059 -0.060 0.000 0.894 61 L HN 0.136 nan 8.230 nan 0.000 0.432 62 N N 0.256 118.877 118.700 -0.132 0.000 2.104 62 N HA -0.213 4.528 4.740 0.002 0.000 0.190 62 N C 1.716 177.140 175.510 -0.143 0.000 1.024 62 N CA 1.419 54.403 53.050 -0.110 0.000 0.853 62 N CB -0.263 38.182 38.487 -0.069 0.000 1.008 62 N HN 0.436 nan 8.380 nan 0.000 0.424 63 E N 0.252 120.341 120.200 -0.186 0.000 2.204 63 E HA -0.020 4.331 4.350 0.002 0.000 0.195 63 E C 0.655 177.109 176.600 -0.242 0.000 0.990 63 E CA 0.520 56.805 56.400 -0.191 0.000 0.821 63 E CB -0.045 29.543 29.700 -0.187 0.000 0.750 63 E HN 0.369 nan 8.360 nan 0.000 0.477 64 N N 0.898 119.391 118.700 -0.345 0.000 2.268 64 N HA 0.001 4.742 4.740 0.002 0.000 0.204 64 N C -0.397 174.990 175.510 -0.205 0.000 1.124 64 N CA 0.064 52.920 53.050 -0.324 0.000 0.838 64 N CB 0.475 38.662 38.487 -0.500 0.000 0.994 64 N HN 0.031 nan 8.380 nan 0.000 0.489 65 N N 0.069 118.672 118.700 -0.163 0.000 2.735 65 N HA -0.144 4.597 4.740 0.002 0.000 0.248 65 N C -1.225 174.220 175.510 -0.108 0.000 1.083 65 N CA 0.410 53.390 53.050 -0.117 0.000 0.703 65 N CB -1.365 37.061 38.487 -0.102 0.000 1.005 65 N HN -0.013 nan 8.380 nan 0.000 0.550 66 V N 0.809 120.650 119.914 -0.122 0.000 2.350 66 V HA 0.369 4.490 4.120 0.002 0.000 0.276 66 V C -1.825 174.226 176.094 -0.071 0.000 1.028 66 V CA -1.487 60.755 62.300 -0.097 0.000 0.860 66 V CB 1.641 33.396 31.823 -0.113 0.000 0.990 66 V HN -0.025 nan 8.190 nan 0.000 0.453 67 P HA 0.074 nan 4.420 nan 0.000 0.264 67 P C -0.451 176.832 177.300 -0.028 0.000 1.193 67 P CA 0.092 63.169 63.100 -0.038 0.000 0.763 67 P CB 0.448 32.129 31.700 -0.031 0.000 0.810 68 V N 5.126 125.027 119.914 -0.022 0.000 2.461 68 V HA 0.120 4.241 4.120 0.002 0.000 0.275 68 V C 0.478 176.570 176.094 -0.003 0.000 1.047 68 V CA 0.004 62.297 62.300 -0.011 0.000 0.955 68 V CB 0.764 32.583 31.823 -0.007 0.000 0.988 68 V HN 0.429 nan 8.190 nan 0.000 0.471 69 Q N 5.150 124.952 119.800 0.002 0.000 2.462 69 Q HA 0.466 4.807 4.340 0.002 0.000 0.247 69 Q C -0.822 175.187 176.000 0.015 0.000 1.044 69 Q CA -0.160 55.647 55.803 0.006 0.000 0.803 69 Q CB 1.666 30.406 28.738 0.003 0.000 1.190 69 Q HN 0.638 nan 8.270 nan 0.000 0.507 70 L N 2.614 123.848 121.223 0.018 0.000 2.290 70 L HA 0.322 4.663 4.340 0.002 0.000 0.284 70 L C 1.102 177.987 176.870 0.025 0.000 1.078 70 L CA -0.265 54.591 54.840 0.026 0.000 0.815 70 L CB 0.812 42.890 42.059 0.032 0.000 1.162 70 L HN 0.488 nan 8.230 nan 0.000 0.435 71 T N -0.570 114.001 114.554 0.028 0.000 2.884 71 T HA 0.333 4.684 4.350 0.002 0.000 0.277 71 T C 0.408 175.123 174.700 0.026 0.000 0.976 71 T CA -0.817 61.298 62.100 0.024 0.000 0.956 71 T CB 1.163 70.045 68.868 0.024 0.000 1.113 71 T HN 0.436 nan 8.240 nan 0.000 0.554 72 S N 1.086 116.798 115.700 0.021 0.000 2.549 72 S HA 0.281 4.752 4.470 0.002 0.000 0.286 72 S C 0.138 174.753 174.600 0.025 0.000 1.314 72 S CA -0.621 57.591 58.200 0.020 0.000 1.062 72 S CB -0.276 62.933 63.200 0.015 0.000 0.865 72 S HN 0.484 nan 8.310 nan 0.000 0.498 73 I N 3.351 123.937 120.570 0.026 0.000 2.315 73 I HA 0.203 4.374 4.170 0.002 0.000 0.291 73 I C 0.795 176.924 176.117 0.020 0.000 1.006 73 I CA -0.474 60.844 61.300 0.030 0.000 1.265 73 I CB 0.674 38.697 38.000 0.038 0.000 1.387 73 I HN 0.617 nan 8.210 nan 0.000 0.475 74 S N 4.538 120.248 115.700 0.017 0.000 2.580 74 S HA 0.571 5.042 4.470 0.002 0.000 0.274 74 S C 0.435 175.041 174.600 0.009 0.000 1.329 74 S CA -0.901 57.305 58.200 0.010 0.000 1.036 74 S CB 1.294 64.497 63.200 0.005 0.000 0.919 74 S HN 0.754 nan 8.310 nan 0.000 0.515 75 A N 3.656 126.481 122.820 0.008 0.000 2.548 75 A HA 0.425 4.746 4.320 0.002 0.000 0.247 75 A C -1.354 176.242 177.584 0.021 0.000 1.067 75 A CA -0.936 51.108 52.037 0.012 0.000 0.757 75 A CB -0.924 18.079 19.000 0.004 0.000 0.996 75 A HN 0.763 nan 8.150 nan 0.000 0.504 76 P HA 0.172 nan 4.420 nan 0.000 0.274 76 P C -0.338 177.005 177.300 0.072 0.000 1.237 76 P CA -0.468 62.652 63.100 0.033 0.000 0.793 76 P CB 0.487 32.214 31.700 0.046 0.000 0.977 77 E N 0.834 121.045 120.200 0.018 0.000 2.502 77 E HA -0.107 4.244 4.350 0.002 0.000 0.261 77 E C 0.918 177.486 176.600 -0.053 0.000 0.974 77 E CA 0.528 56.868 56.400 -0.100 0.000 0.936 77 E CB 0.122 29.673 29.700 -0.248 0.000 0.926 77 E HN 0.653 nan 8.360 nan 0.000 0.459 78 H N 1.251 120.152 119.070 -0.282 0.000 3.457 78 H HA 0.240 4.797 4.556 0.002 0.000 0.255 78 H C -0.294 174.923 175.328 -0.185 0.000 1.082 78 H CA -0.291 55.715 56.048 -0.071 0.000 1.189 78 H CB 0.611 30.410 29.762 0.061 0.000 1.511 78 H HN 0.151 nan 8.280 nan 0.000 0.527 79 K N 1.139 120.975 120.400 -0.940 0.000 2.211 79 K HA 0.454 4.776 4.320 0.002 0.000 0.275 79 K C -1.464 174.566 176.600 -0.949 0.000 1.024 79 K CA -0.425 55.496 56.287 -0.610 0.000 0.887 79 K CB 1.578 33.781 32.500 -0.494 0.000 1.084 79 K HN -0.065 nan 8.250 nan 0.000 0.463 80 F N 0.190 119.949 119.950 -0.318 0.000 2.613 80 F HA 0.235 4.763 4.527 0.002 0.000 0.314 80 F C 1.288 176.776 175.800 -0.521 0.000 1.075 80 F CA -0.815 56.814 58.000 -0.619 0.000 0.945 80 F CB 1.906 40.234 39.000 -1.119 0.000 1.310 80 F HN 0.519 nan 8.300 nan 0.000 0.467 81 E N 0.737 120.804 120.200 -0.222 0.000 2.250 81 E HA 0.352 4.703 4.350 0.002 0.000 0.192 81 E C 0.607 177.132 176.600 -0.126 0.000 0.986 81 E CA 0.418 56.758 56.400 -0.101 0.000 0.849 81 E CB 0.521 30.191 29.700 -0.051 0.000 0.797 81 E HN 0.778 nan 8.360 nan 0.000 0.482 82 G N -0.299 108.258 108.800 -0.405 0.000 2.313 82 G HA2 0.069 4.030 3.960 0.002 0.000 0.296 82 G HA3 0.069 4.030 3.960 0.002 0.000 0.296 82 G C -0.279 174.459 174.900 -0.269 0.000 1.356 82 G CA -0.694 44.260 45.100 -0.244 0.000 0.833 82 G HN 0.024 nan 8.290 nan 0.000 0.552 83 L N 0.321 121.550 121.223 0.009 0.000 2.012 83 L HA 0.028 4.369 4.340 0.002 0.000 0.210 83 L C 2.900 179.852 176.870 0.136 0.000 1.073 83 L CA 3.545 58.454 54.840 0.116 0.000 0.748 83 L CB -0.759 41.403 42.059 0.173 0.000 0.891 83 L HN 0.703 nan 8.230 nan 0.000 0.431 84 T N -0.944 113.654 114.554 0.074 0.000 2.708 84 T HA -0.258 4.093 4.350 0.002 0.000 0.266 84 T C 1.775 176.521 174.700 0.078 0.000 1.037 84 T CA 1.658 63.805 62.100 0.079 0.000 1.146 84 T CB -0.282 68.609 68.868 0.037 0.000 0.865 84 T HN 0.471 nan 8.240 nan 0.000 0.435 85 Q N 0.334 120.138 119.800 0.008 0.000 2.084 85 Q HA -0.099 4.242 4.340 0.002 0.000 0.202 85 Q C 2.399 178.379 176.000 -0.034 0.000 0.978 85 Q CA 1.309 57.106 55.803 -0.009 0.000 0.844 85 Q CB -0.322 28.390 28.738 -0.044 0.000 0.898 85 Q HN 0.541 nan 8.270 nan 0.000 0.426 86 I N -0.025 120.457 120.570 -0.147 0.000 2.127 86 I HA -0.304 3.867 4.170 0.002 0.000 0.241 86 I C 1.954 177.961 176.117 -0.184 0.000 1.075 86 I CA 1.415 62.528 61.300 -0.313 0.000 1.334 86 I CB -0.308 37.386 38.000 -0.510 0.000 1.040 86 I HN 0.175 nan 8.210 nan 0.000 0.405 87 F N 0.612 120.579 119.950 0.030 0.000 2.325 87 F HA -0.157 4.371 4.527 0.001 0.000 0.299 87 F C 2.642 178.556 175.800 0.190 0.000 1.090 87 F CA 1.077 59.169 58.000 0.154 0.000 1.392 87 F CB -0.383 38.670 39.000 0.089 0.000 1.053 87 F HN 0.070 nan 8.300 nan 0.000 0.521 88 Q N 0.236 120.182 119.800 0.244 0.000 2.050 88 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 88 Q C 2.158 178.262 176.000 0.173 0.000 0.980 88 Q CA 1.485 57.414 55.803 0.209 0.000 0.840 88 Q CB -0.161 28.655 28.738 0.131 0.000 0.898 88 Q HN 0.367 nan 8.270 nan 0.000 0.424 89 K N 0.262 120.717 120.400 0.091 0.000 2.026 89 K HA -0.135 4.186 4.320 0.002 0.000 0.208 89 K C 2.128 178.761 176.600 0.054 0.000 1.048 89 K CA 1.185 57.500 56.287 0.045 0.000 0.929 89 K CB -0.207 32.297 32.500 0.007 0.000 0.713 89 K HN 0.143 nan 8.250 nan 0.000 0.439 90 A N 0.814 123.668 122.820 0.056 0.000 1.877 90 A HA -0.218 4.103 4.320 0.002 0.000 0.216 90 A C 2.090 179.747 177.584 0.122 0.000 1.186 90 A CA 1.436 53.522 52.037 0.081 0.000 0.620 90 A CB -0.818 18.269 19.000 0.145 0.000 0.822 90 A HN 0.411 nan 8.150 nan 0.000 0.443 91 Y N 1.032 121.416 120.300 0.139 0.000 2.145 91 Y HA -0.200 4.351 4.550 0.002 0.000 0.286 91 Y C 2.205 178.154 175.900 0.082 0.000 1.145 91 Y CA 2.041 60.230 58.100 0.147 0.000 1.148 91 Y CB -0.605 37.984 38.460 0.214 0.000 0.981 91 Y HN 0.517 nan 8.280 nan 0.000 0.507 92 E N -1.425 118.763 120.200 -0.021 0.000 2.085 92 E HA -0.311 4.040 4.350 0.002 0.000 0.194 92 E C 2.044 178.620 176.600 -0.041 0.000 0.994 92 E CA 1.456 57.791 56.400 -0.108 0.000 0.801 92 E CB -0.392 29.298 29.700 -0.017 0.000 0.743 92 E HN 0.600 nan 8.360 nan 0.000 0.453 93 H N 1.071 120.097 119.070 -0.073 0.000 2.353 93 H HA -0.086 4.471 4.556 0.002 0.000 0.300 93 H C 1.890 177.218 175.328 0.000 0.000 1.090 93 H CA 1.563 57.585 56.048 -0.043 0.000 1.327 93 H CB 0.210 29.912 29.762 -0.100 0.000 1.383 93 H HN 0.031 nan 8.280 nan 0.000 0.508 94 E N 0.547 120.685 120.200 -0.103 0.000 2.106 94 E HA -0.169 4.182 4.350 0.002 0.000 0.192 94 E C 2.248 178.754 176.600 -0.158 0.000 0.984 94 E CA 0.936 57.252 56.400 -0.140 0.000 0.806 94 E CB -0.163 29.491 29.700 -0.076 0.000 0.750 94 E HN 0.701 nan 8.360 nan 0.000 0.458 95 Q N -0.259 119.416 119.800 -0.209 0.000 2.061 95 Q HA -0.221 4.120 4.340 0.002 0.000 0.204 95 Q C 2.185 178.104 176.000 -0.135 0.000 0.984 95 Q CA 1.802 57.483 55.803 -0.204 0.000 0.846 95 Q CB -0.380 28.182 28.738 -0.293 0.000 0.902 95 Q HN 0.435 nan 8.270 nan 0.000 0.421 96 H N 0.587 119.541 119.070 -0.194 0.000 2.353 96 H HA -0.117 4.440 4.556 0.002 0.000 0.300 96 H C 1.794 177.010 175.328 -0.186 0.000 1.090 96 H CA 1.603 57.553 56.048 -0.164 0.000 1.327 96 H CB 0.010 29.688 29.762 -0.139 0.000 1.383 96 H HN 0.117 nan 8.280 nan 0.000 0.508 97 I N 0.213 120.571 120.570 -0.353 0.000 2.179 97 I HA -0.251 3.920 4.170 0.002 0.000 0.242 97 I C 2.412 178.331 176.117 -0.330 0.000 1.088 97 I CA 1.336 62.421 61.300 -0.357 0.000 1.357 97 I CB -1.307 36.543 38.000 -0.251 0.000 1.051 97 I HN 0.318 nan 8.210 nan 0.000 0.409 98 S N 0.260 115.805 115.700 -0.259 0.000 2.359 98 S HA -0.257 4.214 4.470 0.002 0.000 0.224 98 S C 1.950 176.413 174.600 -0.230 0.000 1.035 98 S CA 1.677 59.739 58.200 -0.231 0.000 1.018 98 S CB -0.315 62.801 63.200 -0.140 0.000 0.876 98 S HN 0.499 nan 8.310 nan 0.000 0.448 99 E N 1.147 121.217 120.200 -0.217 0.000 2.085 99 E HA -0.180 4.171 4.350 0.002 0.000 0.194 99 E C 2.152 178.625 176.600 -0.212 0.000 0.994 99 E CA 1.526 57.814 56.400 -0.186 0.000 0.801 99 E CB -0.166 29.442 29.700 -0.154 0.000 0.743 99 E HN 0.620 nan 8.360 nan 0.000 0.453 100 S N 0.341 115.852 115.700 -0.315 0.000 2.382 100 S HA -0.156 4.315 4.470 0.002 0.000 0.228 100 S C 2.055 176.541 174.600 -0.189 0.000 1.027 100 S CA 1.170 59.212 58.200 -0.263 0.000 0.991 100 S CB -0.567 62.423 63.200 -0.351 0.000 0.823 100 S HN 0.345 nan 8.310 nan 0.000 0.469 101 I N 2.495 122.911 120.570 -0.257 0.000 2.252 101 I HA -0.162 4.009 4.170 0.002 0.000 0.245 101 I C 2.409 178.399 176.117 -0.212 0.000 1.102 101 I CA 1.123 62.249 61.300 -0.289 0.000 1.385 101 I CB -0.669 37.000 38.000 -0.551 0.000 1.064 101 I HN 0.267 nan 8.210 nan 0.000 0.414 102 N N 1.195 119.780 118.700 -0.191 0.000 2.137 102 N HA -0.238 4.503 4.740 0.002 0.000 0.190 102 N C 1.642 177.114 175.510 -0.063 0.000 1.017 102 N CA 1.586 54.559 53.050 -0.127 0.000 0.859 102 N CB -0.769 37.651 38.487 -0.111 0.000 1.002 102 N HN 0.372 nan 8.380 nan 0.000 0.428 103 N N 0.998 119.673 118.700 -0.042 0.000 2.120 103 N HA -0.032 4.709 4.740 0.002 0.000 0.188 103 N C 1.656 177.249 175.510 0.138 0.000 1.024 103 N CA 0.934 54.015 53.050 0.052 0.000 0.852 103 N CB -0.145 38.371 38.487 0.048 0.000 1.003 103 N HN 0.244 nan 8.380 nan 0.000 0.424 104 I N -0.587 120.011 120.570 0.047 0.000 2.179 104 I HA -0.216 3.955 4.170 0.002 0.000 0.242 104 I C 2.004 178.163 176.117 0.069 0.000 1.088 104 I CA 0.753 62.089 61.300 0.059 0.000 1.357 104 I CB -0.454 37.553 38.000 0.013 0.000 1.051 104 I HN 0.016 nan 8.210 nan 0.000 0.409 105 V N 1.145 121.054 119.914 -0.009 0.000 2.343 105 V HA -0.328 3.793 4.120 0.002 0.000 0.247 105 V C 2.254 178.412 176.094 0.106 0.000 1.051 105 V CA 2.416 64.709 62.300 -0.010 0.000 1.036 105 V CB -0.722 31.005 31.823 -0.160 0.000 0.654 105 V HN 0.466 nan 8.190 nan 0.000 0.451 106 D N -0.861 119.575 120.400 0.059 0.000 2.104 106 D HA -0.227 4.414 4.640 0.002 0.000 0.194 106 D C 2.153 178.450 176.300 -0.005 0.000 0.994 106 D CA 1.534 55.547 54.000 0.022 0.000 0.830 106 D CB -0.176 40.599 40.800 -0.042 0.000 0.959 106 D HN 0.530 nan 8.370 nan 0.000 0.452 107 H N -0.494 118.585 119.070 0.014 0.000 2.387 107 H HA -0.059 4.498 4.556 0.002 0.000 0.299 107 H C 2.034 177.368 175.328 0.009 0.000 1.090 107 H CA 1.384 57.438 56.048 0.010 0.000 1.332 107 H CB -0.216 29.551 29.762 0.009 0.000 1.386 107 H HN 0.265 nan 8.280 nan 0.000 0.516 108 A N 1.114 124.020 122.820 0.142 0.000 1.902 108 A HA -0.131 4.190 4.320 0.002 0.000 0.217 108 A C 2.664 180.214 177.584 -0.056 0.000 1.181 108 A CA 1.184 53.264 52.037 0.071 0.000 0.623 108 A CB -0.753 18.323 19.000 0.126 0.000 0.818 108 A HN 0.278 nan 8.150 nan 0.000 0.443 109 I N -0.379 120.184 120.570 -0.012 0.000 2.127 109 I HA -0.308 3.863 4.170 0.002 0.000 0.241 109 I C 2.465 178.543 176.117 -0.066 0.000 1.075 109 I CA 1.805 63.047 61.300 -0.096 0.000 1.334 109 I CB -0.337 37.662 38.000 -0.000 0.000 1.040 109 I HN 0.305 nan 8.210 nan 0.000 0.405 110 K N 0.342 120.720 120.400 -0.037 0.000 2.152 110 K HA -0.118 4.203 4.320 0.002 0.000 0.206 110 K C 2.046 178.640 176.600 -0.009 0.000 1.048 110 K CA 1.589 57.857 56.287 -0.032 0.000 0.933 110 K CB -0.178 32.280 32.500 -0.070 0.000 0.721 110 K HN 0.239 nan 8.250 nan 0.000 0.447 111 S N 0.500 116.200 115.700 -0.000 0.000 2.562 111 S HA 0.045 4.516 4.470 0.002 0.000 0.221 111 S C 0.095 174.690 174.600 -0.007 0.000 0.975 111 S CA 0.193 58.401 58.200 0.014 0.000 0.918 111 S CB 0.079 63.301 63.200 0.038 0.000 0.772 111 S HN 0.246 nan 8.310 nan 0.000 0.531 112 K N 0.980 121.347 120.400 -0.054 0.000 3.160 112 K HA -0.174 4.147 4.320 0.002 0.000 0.280 112 K C -0.755 175.794 176.600 -0.085 0.000 1.154 112 K CA 0.746 57.007 56.287 -0.044 0.000 0.822 112 K CB -1.411 31.137 32.500 0.079 0.000 1.239 112 K HN 0.254 nan 8.250 nan 0.000 0.489 113 D N 0.698 121.005 120.400 -0.155 0.000 2.517 113 D HA 0.062 4.703 4.640 0.002 0.000 0.220 113 D C 0.813 177.060 176.300 -0.088 0.000 1.158 113 D CA -0.090 53.884 54.000 -0.044 0.000 0.992 113 D CB 0.276 41.097 40.800 0.034 0.000 1.058 113 D HN 0.216 nan 8.370 nan 0.000 0.516 114 H N 1.724 120.873 119.070 0.131 0.000 2.544 114 H HA 0.098 4.655 4.556 0.002 0.000 0.269 114 H C 1.680 177.141 175.328 0.223 0.000 0.970 114 H CA 0.748 56.892 56.048 0.160 0.000 1.219 114 H CB 0.535 30.325 29.762 0.047 0.000 1.421 114 H HN 0.489 nan 8.280 nan 0.000 0.555 115 A N 0.645 123.633 122.820 0.280 0.000 1.902 115 A HA -0.141 4.180 4.320 0.002 0.000 0.217 115 A C 2.515 180.310 177.584 0.352 0.000 1.181 115 A CA 1.959 54.176 52.037 0.300 0.000 0.623 115 A CB -0.714 18.445 19.000 0.265 0.000 0.818 115 A HN 0.285 nan 8.150 nan 0.000 0.443 116 T N -0.994 113.759 114.554 0.331 0.000 2.770 116 T HA -0.077 4.274 4.350 0.002 0.000 0.263 116 T C 1.605 176.405 174.700 0.166 0.000 1.039 116 T CA 1.327 63.589 62.100 0.269 0.000 1.142 116 T CB -0.416 68.618 68.868 0.277 0.000 0.868 116 T HN 0.448 nan 8.240 nan 0.000 0.435 117 F N 3.034 123.013 119.950 0.048 0.000 2.063 117 F HA -0.245 4.283 4.527 0.002 0.000 0.298 117 F C 2.390 178.211 175.800 0.035 0.000 1.109 117 F CA 1.771 59.783 58.000 0.020 0.000 1.212 117 F CB -0.303 38.716 39.000 0.032 0.000 0.973 117 F HN 0.125 nan 8.300 nan 0.000 0.480 118 N N 0.123 119.024 118.700 0.335 0.000 2.142 118 N HA -0.266 4.475 4.740 0.002 0.000 0.186 118 N C 2.179 177.730 175.510 0.070 0.000 1.023 118 N CA 1.617 54.804 53.050 0.228 0.000 0.852 118 N CB -0.669 37.988 38.487 0.284 0.000 0.998 118 N HN 0.468 nan 8.380 nan 0.000 0.424 119 F N 1.680 121.590 119.950 -0.068 0.000 2.161 119 F HA -0.072 4.456 4.527 0.001 0.000 0.300 119 F C 2.010 177.671 175.800 -0.231 0.000 1.089 119 F CA 1.075 58.969 58.000 -0.177 0.000 1.282 119 F CB -0.178 38.414 39.000 -0.679 0.000 1.010 119 F HN 0.002 nan 8.300 nan 0.000 0.485 120 L N 0.258 121.155 121.223 -0.544 0.000 2.552 120 L HA -0.115 4.226 4.340 0.002 0.000 0.227 120 L C 2.239 178.628 176.870 -0.801 0.000 1.146 120 L CA 0.081 54.461 54.840 -0.767 0.000 0.858 120 L CB -0.573 41.221 42.059 -0.442 0.000 0.969 120 L HN 0.188 nan 8.230 nan 0.000 0.451 121 Q N 0.191 119.649 119.800 -0.570 0.000 2.084 121 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 121 Q C 2.043 177.852 176.000 -0.319 0.000 0.978 121 Q CA 1.781 57.345 55.803 -0.399 0.000 0.844 121 Q CB -0.484 28.129 28.738 -0.209 0.000 0.898 121 Q HN 0.754 nan 8.270 nan 0.000 0.426 122 W N -0.360 120.791 121.300 -0.249 0.000 2.350 122 W HA -0.212 4.450 4.660 0.002 0.000 0.289 122 W C 1.637 178.068 176.519 -0.147 0.000 1.215 122 W CA 0.856 58.090 57.345 -0.185 0.000 1.236 122 W CB -1.208 28.127 29.460 -0.208 0.000 1.130 122 W HN 0.096 nan 8.180 nan 0.000 0.541 123 Y N 2.266 121.639 120.300 -1.544 0.000 2.243 123 Y HA -0.096 4.455 4.550 0.002 0.000 0.293 123 Y C 2.692 178.144 175.900 -0.748 0.000 1.124 123 Y CA 1.590 58.732 58.100 -1.596 0.000 1.159 123 Y CB -1.004 36.215 38.460 -2.068 0.000 1.008 123 Y HN -0.184 nan 8.280 nan 0.000 0.527 124 V N 0.672 120.203 119.914 -0.638 0.000 2.282 124 V HA -0.370 3.751 4.120 0.002 0.000 0.249 124 V C 2.713 178.649 176.094 -0.262 0.000 1.057 124 V CA 2.108 64.129 62.300 -0.464 0.000 1.032 124 V CB -1.670 29.916 31.823 -0.395 0.000 0.645 124 V HN 0.500 nan 8.190 nan 0.000 0.447 125 A N -0.556 122.154 122.820 -0.183 0.000 1.855 125 A HA -0.233 4.088 4.320 0.002 0.000 0.215 125 A C 2.188 179.791 177.584 0.032 0.000 1.191 125 A CA 1.859 53.873 52.037 -0.038 0.000 0.613 125 A CB -0.520 18.478 19.000 -0.004 0.000 0.829 125 A HN 0.620 nan 8.150 nan 0.000 0.442 126 E N -1.041 119.175 120.200 0.026 0.000 2.110 126 E HA -0.248 4.104 4.350 0.002 0.000 0.193 126 E C 2.253 178.890 176.600 0.060 0.000 0.988 126 E CA 1.347 57.806 56.400 0.098 0.000 0.804 126 E CB -0.117 29.705 29.700 0.203 0.000 0.745 126 E HN 0.652 nan 8.360 nan 0.000 0.458 127 Q N 0.483 120.231 119.800 -0.086 0.000 2.079 127 Q HA -0.216 4.125 4.340 0.002 0.000 0.200 127 Q C 1.873 177.873 176.000 -0.001 0.000 0.974 127 Q CA 1.922 57.670 55.803 -0.092 0.000 0.840 127 Q CB -0.391 28.139 28.738 -0.347 0.000 0.898 127 Q HN 0.396 nan 8.270 nan 0.000 0.430 128 H N 0.158 119.181 119.070 -0.078 0.000 2.352 128 H HA -0.093 4.464 4.556 0.002 0.000 0.299 128 H C 1.862 177.218 175.328 0.047 0.000 1.097 128 H CA 2.183 58.217 56.048 -0.022 0.000 1.311 128 H CB -0.079 29.657 29.762 -0.042 0.000 1.377 128 H HN 0.512 nan 8.280 nan 0.000 0.504 129 E N 0.001 120.181 120.200 -0.034 0.000 2.110 129 E HA -0.201 4.150 4.350 0.002 0.000 0.193 129 E C 2.019 178.636 176.600 0.028 0.000 0.988 129 E CA 1.379 57.760 56.400 -0.032 0.000 0.804 129 E CB 0.034 29.778 29.700 0.073 0.000 0.745 129 E HN 0.709 nan 8.360 nan 0.000 0.458 130 E N 0.313 120.584 120.200 0.119 0.000 2.047 130 E HA -0.208 4.143 4.350 0.002 0.000 0.191 130 E C 2.088 178.867 176.600 0.298 0.000 0.987 130 E CA 1.023 57.573 56.400 0.252 0.000 0.799 130 E CB -0.065 29.841 29.700 0.345 0.000 0.752 130 E HN 0.299 nan 8.360 nan 0.000 0.449 131 E N 0.628 120.927 120.200 0.166 0.000 2.058 131 E HA -0.194 4.157 4.350 0.002 0.000 0.194 131 E C 2.142 178.874 176.600 0.220 0.000 0.997 131 E CA 1.193 57.719 56.400 0.209 0.000 0.801 131 E CB 0.154 29.916 29.700 0.103 0.000 0.746 131 E HN 0.045 nan 8.360 nan 0.000 0.450 132 V N 1.355 121.264 119.914 -0.007 0.000 2.332 132 V HA -0.265 3.856 4.120 0.002 0.000 0.248 132 V C 2.456 178.554 176.094 0.005 0.000 1.055 132 V CA 1.554 63.824 62.300 -0.050 0.000 1.038 132 V CB -0.550 31.151 31.823 -0.203 0.000 0.651 132 V HN 0.341 nan 8.190 nan 0.000 0.450 133 L N -0.335 120.917 121.223 0.048 0.000 1.990 133 L HA -0.172 4.169 4.340 0.002 0.000 0.213 133 L C 2.177 179.020 176.870 -0.045 0.000 1.072 133 L CA 2.181 57.027 54.840 0.010 0.000 0.755 133 L CB -0.797 41.299 42.059 0.062 0.000 0.889 133 L HN 0.257 nan 8.230 nan 0.000 0.432 134 F N 0.019 120.011 119.950 0.070 0.000 2.186 134 F HA -0.175 4.353 4.527 0.002 0.000 0.299 134 F C 2.547 178.268 175.800 -0.131 0.000 1.090 134 F CA 1.697 59.767 58.000 0.116 0.000 1.307 134 F CB -0.597 38.576 39.000 0.288 0.000 1.019 134 F HN 0.102 nan 8.300 nan 0.000 0.489 135 K N 0.753 121.050 120.400 -0.171 0.000 2.032 135 K HA -0.214 4.107 4.320 0.002 0.000 0.209 135 K C 1.510 177.929 176.600 -0.302 0.000 1.048 135 K CA 2.121 58.056 56.287 -0.587 0.000 0.927 135 K CB -0.585 31.684 32.500 -0.384 0.000 0.712 135 K HN 0.164 nan 8.250 nan 0.000 0.441 136 D N 0.712 121.007 120.400 -0.174 0.000 2.117 136 D HA -0.108 4.533 4.640 0.002 0.000 0.197 136 D C 2.104 178.308 176.300 -0.160 0.000 0.987 136 D CA 1.064 54.982 54.000 -0.136 0.000 0.829 136 D CB -0.164 40.587 40.800 -0.082 0.000 0.961 136 D HN 0.308 nan 8.370 nan 0.000 0.460 137 I N 0.546 120.985 120.570 -0.219 0.000 2.252 137 I HA -0.191 3.980 4.170 0.002 0.000 0.245 137 I C 2.562 178.478 176.117 -0.335 0.000 1.102 137 I CA 0.466 61.572 61.300 -0.324 0.000 1.385 137 I CB -0.074 37.525 38.000 -0.668 0.000 1.064 137 I HN 0.017 nan 8.210 nan 0.000 0.414 138 L N 0.593 121.683 121.223 -0.222 0.000 2.012 138 L HA -0.281 4.060 4.340 0.002 0.000 0.210 138 L C 2.196 178.965 176.870 -0.169 0.000 1.073 138 L CA 1.823 56.579 54.840 -0.139 0.000 0.748 138 L CB -0.507 41.500 42.059 -0.087 0.000 0.891 138 L HN 0.281 nan 8.230 nan 0.000 0.431 139 D N -0.075 120.210 120.400 -0.192 0.000 2.133 139 D HA -0.251 4.390 4.640 0.002 0.000 0.192 139 D C 2.103 178.280 176.300 -0.205 0.000 1.001 139 D CA 1.320 55.218 54.000 -0.172 0.000 0.844 139 D CB 0.019 40.723 40.800 -0.160 0.000 0.944 139 D HN 0.056 nan 8.370 nan 0.000 0.447 140 K N 0.401 120.633 120.400 -0.280 0.000 2.057 140 K HA 0.024 4.345 4.320 0.002 0.000 0.206 140 K C 2.149 178.536 176.600 -0.354 0.000 1.050 140 K CA 0.561 56.597 56.287 -0.419 0.000 0.935 140 K CB -0.492 31.547 32.500 -0.768 0.000 0.715 140 K HN 0.163 nan 8.250 nan 0.000 0.439 141 I N 0.726 121.116 120.570 -0.300 0.000 2.163 141 I HA -0.308 3.863 4.170 0.002 0.000 0.243 141 I C 1.919 177.947 176.117 -0.148 0.000 1.085 141 I CA 1.577 62.745 61.300 -0.220 0.000 1.347 141 I CB -0.263 37.613 38.000 -0.207 0.000 1.044 141 I HN 0.277 nan 8.210 nan 0.000 0.408 142 E N 0.412 120.534 120.200 -0.129 0.000 2.110 142 E HA -0.245 4.106 4.350 0.002 0.000 0.193 142 E C 2.095 178.636 176.600 -0.099 0.000 0.988 142 E CA 1.041 57.388 56.400 -0.090 0.000 0.804 142 E CB -0.158 29.500 29.700 -0.071 0.000 0.745 142 E HN 0.320 nan 8.360 nan 0.000 0.458 143 L N 1.025 122.168 121.223 -0.133 0.000 2.027 143 L HA -0.130 4.211 4.340 0.002 0.000 0.206 143 L C 2.013 178.811 176.870 -0.121 0.000 1.074 143 L CA 1.525 56.288 54.840 -0.128 0.000 0.745 143 L CB -0.155 41.807 42.059 -0.162 0.000 0.898 143 L HN 0.089 nan 8.230 nan 0.000 0.433 144 I N -0.400 120.082 120.570 -0.146 0.000 2.202 144 I HA 0.040 4.211 4.170 0.002 0.000 0.242 144 I C 1.354 177.420 176.117 -0.084 0.000 1.091 144 I CA 0.768 61.994 61.300 -0.123 0.000 1.368 144 I CB -0.891 37.020 38.000 -0.149 0.000 1.058 144 I HN 0.481 nan 8.210 nan 0.000 0.410 145 G N 1.331 110.085 108.800 -0.076 0.000 2.746 145 G HA2 -0.283 3.678 3.960 0.002 0.000 0.685 145 G HA3 -0.283 3.678 3.960 0.002 0.000 0.685 145 G C 0.133 175.012 174.900 -0.035 0.000 1.350 145 G CA 0.101 45.170 45.100 -0.051 0.000 0.837 145 G HN 0.613 nan 8.290 nan 0.000 0.564 146 N N -0.629 118.060 118.700 -0.018 0.000 2.236 146 N HA 0.103 4.844 4.740 0.002 0.000 0.196 146 N C 0.844 176.350 175.510 -0.007 0.000 1.114 146 N CA 0.498 53.550 53.050 0.003 0.000 0.859 146 N CB 0.257 38.759 38.487 0.026 0.000 0.982 146 N HN 0.979 nan 8.380 nan 0.000 0.493 147 E N 2.625 122.806 120.200 -0.032 0.000 2.437 147 E HA -0.151 4.200 4.350 0.002 0.000 0.263 147 E C 0.190 176.726 176.600 -0.106 0.000 1.030 147 E CA 0.336 56.704 56.400 -0.054 0.000 0.934 147 E CB 0.406 30.070 29.700 -0.059 0.000 0.943 147 E HN 0.558 nan 8.360 nan 0.000 0.444 148 N N 2.878 121.513 118.700 -0.109 0.000 1.194 148 N HA -0.371 4.370 4.740 0.002 0.000 0.131 148 N C 0.579 176.029 175.510 -0.099 0.000 0.688 148 N CA 1.904 54.849 53.050 -0.174 0.000 0.927 148 N CB -1.898 36.346 38.487 -0.405 0.000 1.224 148 N HN 0.922 nan 8.380 nan 0.000 0.529 149 H N 0.802 119.904 119.070 0.055 0.000 2.568 149 H HA 0.409 4.966 4.556 0.002 0.000 0.302 149 H C 1.755 177.157 175.328 0.123 0.000 1.065 149 H CA 0.163 56.271 56.048 0.100 0.000 1.140 149 H CB -0.388 29.439 29.762 0.107 0.000 1.474 149 H HN 0.679 nan 8.280 nan 0.000 0.545 150 G N 1.507 110.332 108.800 0.041 0.000 2.440 150 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 150 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 150 G C 1.646 176.584 174.900 0.064 0.000 1.154 150 G CA 0.303 45.424 45.100 0.035 0.000 0.767 150 G HN 0.384 nan 8.290 nan 0.000 0.552 151 L N -0.935 120.346 121.223 0.097 0.000 2.012 151 L HA -0.126 4.215 4.340 0.002 0.000 0.210 151 L C 2.597 179.547 176.870 0.134 0.000 1.073 151 L CA 1.678 56.582 54.840 0.107 0.000 0.748 151 L CB -0.448 41.691 42.059 0.134 0.000 0.891 151 L HN 0.371 nan 8.230 nan 0.000 0.431 152 Y N 0.620 120.964 120.300 0.075 0.000 2.128 152 Y HA -0.300 4.251 4.550 0.002 0.000 0.284 152 Y C 2.330 178.262 175.900 0.053 0.000 1.154 152 Y CA 1.675 59.815 58.100 0.067 0.000 1.149 152 Y CB -0.416 38.091 38.460 0.078 0.000 0.976 152 Y HN 0.022 nan 8.280 nan 0.000 0.505 153 L N -0.242 120.940 121.223 -0.068 0.000 2.012 153 L HA -0.250 4.091 4.340 0.002 0.000 0.210 153 L C 2.833 179.611 176.870 -0.154 0.000 1.073 153 L CA 1.351 56.090 54.840 -0.169 0.000 0.748 153 L CB -1.186 40.873 42.059 -0.001 0.000 0.891 153 L HN 0.368 nan 8.230 nan 0.000 0.431 154 A N -0.138 122.623 122.820 -0.099 0.000 1.902 154 A HA -0.301 4.020 4.320 0.002 0.000 0.217 154 A C 1.955 179.487 177.584 -0.085 0.000 1.181 154 A CA 2.245 54.220 52.037 -0.105 0.000 0.623 154 A CB -0.699 18.232 19.000 -0.116 0.000 0.818 154 A HN 0.449 nan 8.150 nan 0.000 0.443 155 D N -1.246 119.100 120.400 -0.091 0.000 2.117 155 D HA -0.144 4.497 4.640 0.002 0.000 0.197 155 D C 2.155 178.376 176.300 -0.132 0.000 0.987 155 D CA 1.261 55.211 54.000 -0.083 0.000 0.829 155 D CB -0.027 40.766 40.800 -0.011 0.000 0.961 155 D HN 0.325 nan 8.370 nan 0.000 0.460 156 Q N -0.794 118.868 119.800 -0.230 0.000 2.119 156 Q HA -0.181 4.160 4.340 0.002 0.000 0.201 156 Q C 2.003 177.915 176.000 -0.146 0.000 0.972 156 Q CA 0.924 56.584 55.803 -0.239 0.000 0.847 156 Q CB -0.622 27.855 28.738 -0.435 0.000 0.903 156 Q HN 0.560 nan 8.270 nan 0.000 0.433 157 Y N 1.052 121.209 120.300 -0.239 0.000 2.181 157 Y HA -0.209 4.343 4.550 0.002 0.000 0.288 157 Y C 2.124 177.878 175.900 -0.243 0.000 1.146 157 Y CA 1.263 59.232 58.100 -0.219 0.000 1.164 157 Y CB -0.193 38.129 38.460 -0.229 0.000 0.982 157 Y HN -0.150 nan 8.280 nan 0.000 0.515 158 V N 1.030 120.746 119.914 -0.330 0.000 2.427 158 V HA -0.278 3.843 4.120 0.002 0.000 0.248 158 V C 2.438 178.355 176.094 -0.295 0.000 1.051 158 V CA 2.196 64.210 62.300 -0.476 0.000 1.048 158 V CB -0.713 30.852 31.823 -0.431 0.000 0.666 158 V HN 0.351 nan 8.190 nan 0.000 0.456 159 K N 0.355 120.651 120.400 -0.173 0.000 2.032 159 K HA -0.185 4.136 4.320 0.002 0.000 0.209 159 K C 2.186 178.726 176.600 -0.100 0.000 1.048 159 K CA 1.757 57.994 56.287 -0.084 0.000 0.927 159 K CB -0.647 31.817 32.500 -0.060 0.000 0.712 159 K HN 0.505 nan 8.250 nan 0.000 0.441 160 G N 1.299 109.996 108.800 -0.172 0.000 2.440 160 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 160 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 160 G C 1.501 176.291 174.900 -0.182 0.000 1.154 160 G CA 1.043 46.042 45.100 -0.168 0.000 0.767 160 G HN 0.274 nan 8.290 nan 0.000 0.552 161 I N 1.348 121.739 120.570 -0.297 0.000 2.179 161 I HA -0.178 3.993 4.170 0.002 0.000 0.242 161 I C 3.331 179.441 176.117 -0.011 0.000 1.088 161 I CA 0.970 62.136 61.300 -0.224 0.000 1.357 161 I CB -0.310 37.448 38.000 -0.404 0.000 1.051 161 I HN 0.248 nan 8.210 nan 0.000 0.409 162 A N 0.904 123.771 122.820 0.078 0.000 1.883 162 A HA -0.258 4.063 4.320 0.002 0.000 0.217 162 A C 2.323 179.953 177.584 0.076 0.000 1.186 162 A CA 1.902 54.042 52.037 0.173 0.000 0.624 162 A CB -0.511 18.611 19.000 0.202 0.000 0.822 162 A HN 0.343 nan 8.150 nan 0.000 0.444 163 K N 0.010 120.429 120.400 0.032 0.000 2.155 163 K HA -0.093 4.228 4.320 0.002 0.000 0.203 163 K C 2.388 178.994 176.600 0.011 0.000 1.052 163 K CA 1.402 57.701 56.287 0.021 0.000 0.948 163 K CB -0.158 32.346 32.500 0.006 0.000 0.728 163 K HN 0.666 nan 8.250 nan 0.000 0.448 164 S N 0.832 116.528 115.700 -0.007 0.000 2.428 164 S HA -0.083 4.388 4.470 0.002 0.000 0.230 164 S C 1.842 176.447 174.600 0.008 0.000 1.014 164 S CA 0.610 58.804 58.200 -0.009 0.000 0.957 164 S CB -0.076 63.104 63.200 -0.034 0.000 0.784 164 S HN 0.220 nan 8.310 nan 0.000 0.499 165 R N 1.034 121.548 120.500 0.023 0.000 2.240 165 R HA 0.241 4.582 4.340 0.002 0.000 0.203 165 R C 0.728 177.047 176.300 0.032 0.000 1.011 165 R CA 0.341 56.461 56.100 0.033 0.000 1.007 165 R CB 0.041 30.370 30.300 0.048 0.000 0.911 165 R HN 0.442 nan 8.270 nan 0.000 0.468 166 K N 0.000 120.420 120.400 0.033 0.000 2.780 166 K HA 0.000 4.321 4.320 0.002 0.000 0.191 166 K CA 0.000 56.307 56.287 0.033 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