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_E 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 0.000 175.366 175.328 0.063 0.000 0.993 -5 H CA 0.000 56.074 56.048 0.043 0.000 1.023 -5 H CB 0.000 29.776 29.762 0.022 0.000 1.292 -4 H N 1.642 120.739 119.070 0.045 0.000 2.620 -4 H HA 0.622 5.180 4.556 0.002 0.000 0.313 -4 H C -0.733 174.620 175.328 0.042 0.000 1.075 -4 H CA 0.055 56.102 56.048 -0.001 0.000 1.397 -4 H CB 0.987 30.754 29.762 0.009 0.000 1.446 -4 H HN 0.663 nan 8.280 nan 0.000 0.493 -3 S N 4.550 119.946 115.700 -0.507 0.000 2.549 -3 S HA 0.215 4.686 4.470 0.002 0.000 0.297 -3 S C -0.567 173.706 174.600 -0.544 0.000 1.115 -3 S CA -1.116 56.873 58.200 -0.352 0.000 1.059 -3 S CB 1.479 64.571 63.200 -0.179 0.000 1.046 -3 S HN 0.643 nan 8.310 nan 0.000 0.506 -2 Q N 2.134 121.779 119.800 -0.257 0.000 2.395 -2 Q HA 0.141 4.482 4.340 0.002 0.000 0.271 -2 Q C -0.154 175.767 176.000 -0.131 0.000 1.026 -2 Q CA 0.156 55.871 55.803 -0.147 0.000 0.900 -2 Q CB 0.251 28.962 28.738 -0.045 0.000 1.266 -2 Q HN 0.549 nan 8.270 nan 0.000 0.430 -1 D N 2.358 122.719 120.400 -0.066 0.000 2.362 -1 D HA 0.099 4.740 4.640 0.002 0.000 0.238 -1 D C -2.077 174.190 176.300 -0.054 0.000 1.212 -1 D CA -1.031 52.941 54.000 -0.047 0.000 0.902 -1 D CB -0.279 40.518 40.800 -0.005 0.000 1.180 -1 D HN 0.195 nan 8.370 nan 0.000 0.445 0 P HA 0.009 nan 4.420 nan 0.000 0.264 0 P C 0.424 177.690 177.300 -0.058 0.000 1.183 0 P CA 0.396 63.457 63.100 -0.065 0.000 0.763 0 P CB 0.360 32.028 31.700 -0.053 0.000 0.807 1 M N 1.676 121.227 119.600 -0.082 0.000 2.595 1 M HA 0.071 4.552 4.480 0.002 0.000 0.248 1 M C 0.305 176.573 176.300 -0.054 0.000 1.119 1 M CA 0.823 56.081 55.300 -0.069 0.000 1.079 1 M CB -0.164 32.378 32.600 -0.097 0.000 1.472 1 M HN 0.259 nan 8.290 nan 0.000 0.501 2 L N -0.508 120.681 121.223 -0.057 0.000 2.322 2 L HA 0.438 4.779 4.340 0.002 0.000 0.269 2 L C 0.646 177.515 176.870 -0.001 0.000 1.012 2 L CA -0.992 53.836 54.840 -0.020 0.000 0.815 2 L CB 1.770 43.814 42.059 -0.025 0.000 1.295 2 L HN 0.067 nan 8.230 nan 0.000 0.438 3 S N 0.131 115.843 115.700 0.021 0.000 2.584 3 S HA 0.146 4.617 4.470 0.002 0.000 0.270 3 S C 0.788 175.401 174.600 0.023 0.000 1.346 3 S CA -0.479 57.735 58.200 0.024 0.000 1.018 3 S CB 0.983 64.205 63.200 0.036 0.000 0.899 3 S HN 0.640 nan 8.310 nan 0.000 0.542 4 K N 0.545 120.957 120.400 0.021 0.000 2.063 4 K HA -0.143 4.178 4.320 0.002 0.000 0.208 4 K C 1.370 177.986 176.600 0.026 0.000 1.048 4 K CA 1.864 58.162 56.287 0.018 0.000 0.928 4 K CB -0.335 32.175 32.500 0.016 0.000 0.713 4 K HN 0.616 nan 8.250 nan 0.000 0.442 5 D N 0.808 121.234 120.400 0.042 0.000 2.097 5 D HA -0.125 4.516 4.640 0.002 0.000 0.195 5 D C 1.871 178.198 176.300 0.044 0.000 0.989 5 D CA 0.876 54.911 54.000 0.058 0.000 0.827 5 D CB -0.073 40.794 40.800 0.110 0.000 0.966 5 D HN 0.070 nan 8.370 nan 0.000 0.456 6 I N 0.800 121.404 120.570 0.057 0.000 2.252 6 I HA -0.177 3.994 4.170 0.002 0.000 0.245 6 I C 2.465 178.610 176.117 0.046 0.000 1.102 6 I CA 0.663 61.998 61.300 0.059 0.000 1.385 6 I CB -0.675 37.377 38.000 0.087 0.000 1.064 6 I HN 0.042 nan 8.210 nan 0.000 0.414 7 I N 0.791 121.380 120.570 0.032 0.000 2.151 7 I HA -0.363 3.808 4.170 0.002 0.000 0.243 7 I C 2.709 178.835 176.117 0.014 0.000 1.080 7 I CA 1.554 62.864 61.300 0.017 0.000 1.339 7 I CB -0.399 37.602 38.000 0.002 0.000 1.039 7 I HN 0.233 nan 8.210 nan 0.000 0.409 8 K N 1.173 121.578 120.400 0.009 0.000 2.002 8 K HA -0.175 4.146 4.320 0.002 0.000 0.209 8 K C 2.217 178.813 176.600 -0.008 0.000 1.048 8 K CA 1.459 57.746 56.287 0.001 0.000 0.930 8 K CB -0.120 32.379 32.500 -0.001 0.000 0.714 8 K HN 0.246 nan 8.250 nan 0.000 0.438 9 L N 0.982 122.190 121.223 -0.025 0.000 2.046 9 L HA -0.209 4.132 4.340 0.002 0.000 0.208 9 L C 2.433 179.300 176.870 -0.005 0.000 1.077 9 L CA 1.052 55.862 54.840 -0.050 0.000 0.747 9 L CB -0.315 41.678 42.059 -0.110 0.000 0.896 9 L HN 0.239 nan 8.230 nan 0.000 0.432 10 L N -0.789 120.451 121.223 0.028 0.000 2.072 10 L HA -0.177 4.164 4.340 0.002 0.000 0.205 10 L C 2.127 179.026 176.870 0.048 0.000 1.079 10 L CA 1.301 56.178 54.840 0.062 0.000 0.752 10 L CB -0.534 41.592 42.059 0.111 0.000 0.906 10 L HN 0.294 nan 8.230 nan 0.000 0.436 11 N N -0.040 118.679 118.700 0.032 0.000 2.104 11 N HA -0.211 4.530 4.740 0.002 0.000 0.190 11 N C 1.711 177.237 175.510 0.027 0.000 1.024 11 N CA 1.298 54.363 53.050 0.025 0.000 0.853 11 N CB 0.033 38.529 38.487 0.015 0.000 1.008 11 N HN 0.316 nan 8.380 nan 0.000 0.424 12 E N -0.127 120.086 120.200 0.021 0.000 2.153 12 E HA -0.238 4.113 4.350 0.002 0.000 0.194 12 E C 1.797 178.419 176.600 0.036 0.000 0.988 12 E CA 0.773 57.187 56.400 0.023 0.000 0.811 12 E CB 0.014 29.718 29.700 0.007 0.000 0.746 12 E HN 0.283 nan 8.360 nan 0.000 0.466 13 Q N 0.515 120.338 119.800 0.038 0.000 2.079 13 Q HA -0.108 4.233 4.340 0.002 0.000 0.200 13 Q C 2.112 178.154 176.000 0.071 0.000 0.974 13 Q CA 1.002 56.843 55.803 0.062 0.000 0.840 13 Q CB -0.124 28.663 28.738 0.081 0.000 0.898 13 Q HN 0.111 nan 8.270 nan 0.000 0.430 14 V N 1.544 121.489 119.914 0.051 0.000 2.282 14 V HA -0.324 3.797 4.120 0.002 0.000 0.249 14 V C 2.310 178.439 176.094 0.058 0.000 1.057 14 V CA 2.150 64.474 62.300 0.041 0.000 1.032 14 V CB -0.876 30.964 31.823 0.028 0.000 0.645 14 V HN 0.559 nan 8.190 nan 0.000 0.447 15 N N 0.206 118.942 118.700 0.059 0.000 2.120 15 N HA -0.204 4.537 4.740 0.002 0.000 0.188 15 N C 1.926 177.489 175.510 0.088 0.000 1.024 15 N CA 1.687 54.778 53.050 0.067 0.000 0.852 15 N CB -0.084 38.435 38.487 0.054 0.000 1.003 15 N HN 0.520 nan 8.380 nan 0.000 0.424 16 K N 0.464 120.921 120.400 0.095 0.000 2.063 16 K HA -0.102 4.219 4.320 0.002 0.000 0.208 16 K C 1.805 178.499 176.600 0.156 0.000 1.048 16 K CA 1.011 57.373 56.287 0.125 0.000 0.928 16 K CB 0.017 32.581 32.500 0.108 0.000 0.713 16 K HN 0.227 nan 8.250 nan 0.000 0.442 17 E N 0.497 120.787 120.200 0.149 0.000 2.107 17 E HA -0.097 4.254 4.350 0.002 0.000 0.191 17 E C 2.006 178.701 176.600 0.159 0.000 0.982 17 E CA 1.028 57.532 56.400 0.172 0.000 0.809 17 E CB -0.055 29.745 29.700 0.166 0.000 0.756 17 E HN 0.374 nan 8.360 nan 0.000 0.459 18 M N 0.875 120.561 119.600 0.143 0.000 2.132 18 M HA -0.138 4.343 4.480 0.002 0.000 0.263 18 M C 2.218 178.593 176.300 0.125 0.000 1.065 18 M CA 1.031 56.434 55.300 0.171 0.000 1.122 18 M CB -0.379 32.316 32.600 0.159 0.000 1.365 18 M HN 0.064 nan 8.290 nan 0.000 0.411 19 N N -0.072 118.692 118.700 0.106 0.000 2.120 19 N HA -0.165 4.576 4.740 0.002 0.000 0.188 19 N C 1.778 177.316 175.510 0.046 0.000 1.024 19 N CA 1.654 54.748 53.050 0.072 0.000 0.852 19 N CB 0.033 38.568 38.487 0.080 0.000 1.003 19 N HN 0.203 nan 8.380 nan 0.000 0.424 20 S N -0.047 115.726 115.700 0.122 0.000 2.368 20 S HA -0.121 4.351 4.470 0.002 0.000 0.225 20 S C 2.082 176.746 174.600 0.108 0.000 1.030 20 S CA 1.633 59.914 58.200 0.134 0.000 0.999 20 S CB -0.578 62.851 63.200 0.382 0.000 0.844 20 S HN 0.493 nan 8.310 nan 0.000 0.459 21 S N 1.435 117.220 115.700 0.141 0.000 2.365 21 S HA -0.153 4.318 4.470 0.002 0.000 0.225 21 S C 1.822 176.458 174.600 0.060 0.000 1.039 21 S CA 1.774 60.040 58.200 0.110 0.000 1.033 21 S CB -0.724 62.543 63.200 0.111 0.000 0.887 21 S HN 0.620 nan 8.310 nan 0.000 0.447 22 N N 1.244 119.963 118.700 0.032 0.000 2.188 22 N HA -0.033 4.708 4.740 0.002 0.000 0.184 22 N C 1.626 177.139 175.510 0.005 0.000 1.018 22 N CA 1.054 54.116 53.050 0.020 0.000 0.858 22 N CB -0.793 37.706 38.487 0.021 0.000 0.989 22 N HN 0.398 nan 8.380 nan 0.000 0.426 23 L N 0.062 121.229 121.223 -0.092 0.000 2.012 23 L HA -0.145 4.196 4.340 0.002 0.000 0.210 23 L C 1.655 178.409 176.870 -0.193 0.000 1.073 23 L CA 1.675 56.389 54.840 -0.211 0.000 0.748 23 L CB -0.844 40.905 42.059 -0.516 0.000 0.891 23 L HN 0.091 nan 8.230 nan 0.000 0.431 24 Y N -1.229 119.060 120.300 -0.018 0.000 2.293 24 Y HA -0.173 4.378 4.550 0.002 0.000 0.291 24 Y C 2.468 178.407 175.900 0.065 0.000 1.137 24 Y CA 1.162 59.272 58.100 0.017 0.000 1.202 24 Y CB -0.546 37.943 38.460 0.049 0.000 0.990 24 Y HN 0.162 nan 8.280 nan 0.000 0.537 25 M N -1.125 118.589 119.600 0.190 0.000 2.117 25 M HA -0.201 4.280 4.480 0.002 0.000 0.262 25 M C 2.487 178.933 176.300 0.243 0.000 1.065 25 M CA 1.527 56.947 55.300 0.199 0.000 1.114 25 M CB -1.360 31.313 32.600 0.122 0.000 1.361 25 M HN 0.244 nan 8.290 nan 0.000 0.408 26 S N 0.196 116.020 115.700 0.207 0.000 2.355 26 S HA -0.090 4.381 4.470 0.002 0.000 0.222 26 S C 1.985 176.800 174.600 0.358 0.000 1.031 26 S CA 1.100 59.473 58.200 0.289 0.000 0.993 26 S CB -0.021 63.347 63.200 0.281 0.000 0.859 26 S HN 0.422 nan 8.310 nan 0.000 0.453 27 M N 0.726 120.433 119.600 0.179 0.000 2.117 27 M HA -0.066 4.415 4.480 0.002 0.000 0.262 27 M C 2.577 178.972 176.300 0.159 0.000 1.065 27 M CA 1.549 56.810 55.300 -0.065 0.000 1.114 27 M CB -0.538 31.903 32.600 -0.265 0.000 1.361 27 M HN 0.442 nan 8.290 nan 0.000 0.408 28 S N -0.268 115.584 115.700 0.254 0.000 2.356 28 S HA -0.182 4.289 4.470 0.002 0.000 0.223 28 S C 2.075 176.917 174.600 0.403 0.000 1.032 28 S CA 2.031 60.419 58.200 0.313 0.000 1.005 28 S CB -0.325 63.127 63.200 0.421 0.000 0.867 28 S HN 0.504 nan 8.310 nan 0.000 0.449 29 S N -0.588 115.377 115.700 0.442 0.000 2.368 29 S HA -0.162 4.309 4.470 0.002 0.000 0.225 29 S C 1.484 176.347 174.600 0.438 0.000 1.030 29 S CA 1.576 60.037 58.200 0.435 0.000 0.999 29 S CB -0.831 62.572 63.200 0.338 0.000 0.844 29 S HN 0.790 nan 8.310 nan 0.000 0.459 30 W N 1.301 122.787 121.300 0.310 0.000 2.318 30 W HA -0.220 4.441 4.660 0.002 0.000 0.313 30 W C 2.554 179.292 176.519 0.366 0.000 1.221 30 W CA 1.802 59.364 57.345 0.362 0.000 1.266 30 W CB -0.835 28.820 29.460 0.325 0.000 1.150 30 W HN 0.367 nan 8.180 nan 0.000 0.496 31 C N -1.162 118.486 119.300 0.580 0.000 2.432 31 C HA -0.211 4.250 4.460 0.002 0.000 0.277 31 C C 2.421 177.519 174.990 0.180 0.000 1.249 31 C CA 1.067 60.310 59.018 0.375 0.000 1.725 31 C CB -1.752 26.130 27.740 0.235 0.000 2.028 31 C HN 0.413 nan 8.230 nan 0.000 0.477 32 Y N 1.368 121.782 120.300 0.191 0.000 2.256 32 Y HA -0.202 4.349 4.550 0.001 0.000 0.288 32 Y C 2.786 178.696 175.900 0.017 0.000 1.155 32 Y CA 1.680 59.839 58.100 0.098 0.000 1.203 32 Y CB -0.293 38.218 38.460 0.085 0.000 0.980 32 Y HN 0.501 nan 8.280 nan 0.000 0.530 33 T N -4.318 110.312 114.554 0.127 0.000 3.107 33 T HA 0.015 4.366 4.350 0.002 0.000 0.249 33 T C 0.257 174.687 174.700 -0.451 0.000 1.096 33 T CA 0.456 62.481 62.100 -0.126 0.000 1.012 33 T CB -0.327 68.443 68.868 -0.163 0.000 0.977 33 T HN 0.318 nan 8.240 nan 0.000 0.527 34 H N 0.597 119.519 119.070 -0.248 0.000 2.510 34 H HA 0.516 5.073 4.556 0.002 0.000 0.266 34 H C 0.607 175.883 175.328 -0.086 0.000 1.146 34 H CA -0.346 55.525 56.048 -0.295 0.000 0.993 34 H CB 0.285 29.613 29.762 -0.722 0.000 1.727 34 H HN 0.219 nan 8.280 nan 0.000 0.590 35 S N 0.138 115.864 115.700 0.043 0.000 3.382 35 S HA -0.178 4.293 4.470 0.002 0.000 0.293 35 S C 0.139 174.805 174.600 0.110 0.000 1.262 35 S CA 0.508 58.755 58.200 0.079 0.000 0.969 35 S CB -1.693 61.549 63.200 0.070 0.000 1.136 35 S HN 0.408 nan 8.310 nan 0.000 0.635 36 L N 2.285 123.575 121.223 0.111 0.000 2.589 36 L HA 0.289 4.630 4.340 0.002 0.000 0.244 36 L C 1.192 178.052 176.870 -0.017 0.000 1.159 36 L CA -0.402 54.495 54.840 0.094 0.000 1.074 36 L CB 0.344 42.502 42.059 0.166 0.000 1.391 36 L HN 0.207 nan 8.230 nan 0.000 0.423 37 D N 0.072 120.467 120.400 -0.009 0.000 2.317 37 D HA -0.088 4.553 4.640 0.002 0.000 0.211 37 D C 1.663 177.891 176.300 -0.119 0.000 0.966 37 D CA 0.813 54.746 54.000 -0.113 0.000 0.876 37 D CB 0.259 41.157 40.800 0.162 0.000 0.927 37 D HN 0.392 nan 8.370 nan 0.000 0.519 38 G N 1.013 109.790 108.800 -0.038 0.000 2.414 38 G HA2 -0.101 3.860 3.960 0.002 0.000 0.215 38 G HA3 -0.101 3.860 3.960 0.002 0.000 0.215 38 G C 1.789 176.700 174.900 0.018 0.000 1.188 38 G CA 1.331 46.420 45.100 -0.017 0.000 0.783 38 G HN 0.459 nan 8.290 nan 0.000 0.537 39 A N 0.860 123.701 122.820 0.034 0.000 1.930 39 A HA 0.194 4.515 4.320 0.002 0.000 0.217 39 A C 2.680 180.335 177.584 0.119 0.000 1.175 39 A CA 1.986 54.132 52.037 0.182 0.000 0.627 39 A CB -1.074 18.090 19.000 0.274 0.000 0.815 39 A HN 0.536 nan 8.150 nan 0.000 0.443 40 G N 0.215 108.889 108.800 -0.210 0.000 2.491 40 G HA2 -0.253 3.708 3.960 0.002 0.000 0.218 40 G HA3 -0.253 3.708 3.960 0.002 0.000 0.218 40 G C 1.511 176.232 174.900 -0.299 0.000 1.180 40 G CA 1.400 46.086 45.100 -0.691 0.000 0.774 40 G HN 0.532 nan 8.290 nan 0.000 0.562 41 L N -0.377 120.749 121.223 -0.161 0.000 2.017 41 L HA 0.091 4.432 4.340 0.002 0.000 0.208 41 L C 2.498 179.514 176.870 0.243 0.000 1.073 41 L CA 1.874 56.825 54.840 0.186 0.000 0.745 41 L CB -0.775 41.382 42.059 0.164 0.000 0.894 41 L HN 0.232 nan 8.230 nan 0.000 0.432 42 F N -0.185 119.815 119.950 0.084 0.000 2.091 42 F HA -0.268 4.260 4.527 0.001 0.000 0.299 42 F C 2.042 177.936 175.800 0.157 0.000 1.103 42 F CA 2.131 60.184 58.000 0.089 0.000 1.228 42 F CB -0.335 38.690 39.000 0.042 0.000 0.984 42 F HN 0.075 nan 8.300 nan 0.000 0.477 43 L N -1.314 120.046 121.223 0.228 0.000 2.156 43 L HA -0.140 4.201 4.340 0.002 0.000 0.208 43 L C 2.334 179.314 176.870 0.183 0.000 1.095 43 L CA 0.969 55.918 54.840 0.181 0.000 0.770 43 L CB -0.799 41.435 42.059 0.291 0.000 0.914 43 L HN 0.228 nan 8.230 nan 0.000 0.439 44 F N 1.358 121.381 119.950 0.123 0.000 2.075 44 F HA -0.258 4.270 4.527 0.001 0.000 0.297 44 F C 2.189 178.015 175.800 0.044 0.000 1.113 44 F CA 1.817 59.897 58.000 0.135 0.000 1.218 44 F CB -0.091 39.043 39.000 0.223 0.000 0.984 44 F HN 0.090 nan 8.300 nan 0.000 0.472 45 D N -1.062 119.461 120.400 0.205 0.000 2.144 45 D HA -0.212 4.429 4.640 0.002 0.000 0.199 45 D C 2.000 178.221 176.300 -0.131 0.000 0.984 45 D CA 1.656 55.678 54.000 0.036 0.000 0.834 45 D CB -0.608 40.224 40.800 0.052 0.000 0.955 45 D HN 0.444 nan 8.370 nan 0.000 0.465 46 H N 0.646 119.519 119.070 -0.329 0.000 2.389 46 H HA 0.059 4.616 4.556 0.002 0.000 0.299 46 H C 1.865 177.033 175.328 -0.268 0.000 1.081 46 H CA 1.763 57.586 56.048 -0.375 0.000 1.345 46 H CB -0.150 29.278 29.762 -0.557 0.000 1.393 46 H HN 0.043 nan 8.280 nan 0.000 0.520 47 A N 0.885 123.556 122.820 -0.249 0.000 1.883 47 A HA -0.153 4.168 4.320 0.002 0.000 0.217 47 A C 2.633 180.081 177.584 -0.227 0.000 1.186 47 A CA 2.015 53.956 52.037 -0.160 0.000 0.624 47 A CB -1.447 17.498 19.000 -0.091 0.000 0.822 47 A HN 0.607 nan 8.150 nan 0.000 0.444 48 A N -0.709 121.928 122.820 -0.305 0.000 1.933 48 A HA -0.148 4.173 4.320 0.002 0.000 0.218 48 A C 1.912 179.407 177.584 -0.148 0.000 1.175 48 A CA 2.017 53.921 52.037 -0.222 0.000 0.628 48 A CB -0.453 18.400 19.000 -0.246 0.000 0.814 48 A HN 0.546 nan 8.150 nan 0.000 0.444 49 E N -0.124 119.930 120.200 -0.244 0.000 2.072 49 E HA -0.135 4.216 4.350 0.002 0.000 0.191 49 E C 2.059 178.318 176.600 -0.569 0.000 0.985 49 E CA 1.237 57.441 56.400 -0.327 0.000 0.801 49 E CB -0.052 29.468 29.700 -0.300 0.000 0.750 49 E HN 0.543 nan 8.360 nan 0.000 0.452 50 E N -0.330 119.580 120.200 -0.485 0.000 2.077 50 E HA -0.205 4.146 4.350 0.002 0.000 0.193 50 E C 1.938 178.470 176.600 -0.113 0.000 0.989 50 E CA 0.864 57.070 56.400 -0.323 0.000 0.800 50 E CB -0.536 29.102 29.700 -0.102 0.000 0.746 50 E HN 0.395 nan 8.360 nan 0.000 0.452 51 Y N 2.145 122.349 120.300 -0.160 0.000 2.181 51 Y HA -0.243 4.308 4.550 0.001 0.000 0.288 51 Y C 2.430 178.295 175.900 -0.058 0.000 1.146 51 Y CA 2.131 60.182 58.100 -0.080 0.000 1.164 51 Y CB -0.054 38.354 38.460 -0.086 0.000 0.982 51 Y HN 0.024 nan 8.280 nan 0.000 0.515 52 E N -0.640 119.497 120.200 -0.106 0.000 2.118 52 E HA -0.239 4.112 4.350 0.002 0.000 0.195 52 E C 1.842 178.418 176.600 -0.040 0.000 0.992 52 E CA 2.160 58.490 56.400 -0.116 0.000 0.804 52 E CB -0.550 29.113 29.700 -0.062 0.000 0.741 52 E HN 0.742 nan 8.360 nan 0.000 0.458 53 H N -0.552 118.511 119.070 -0.011 0.000 2.321 53 H HA -0.058 4.499 4.556 0.002 0.000 0.300 53 H C 2.047 177.334 175.328 -0.067 0.000 1.087 53 H CA 0.762 56.841 56.048 0.052 0.000 1.319 53 H CB -0.112 29.720 29.762 0.117 0.000 1.379 53 H HN 0.345 nan 8.280 nan 0.000 0.501 54 A N 1.714 124.533 122.820 -0.003 0.000 1.903 54 A HA -0.267 4.054 4.320 0.002 0.000 0.219 54 A C 2.155 179.643 177.584 -0.161 0.000 1.191 54 A CA 2.015 53.987 52.037 -0.108 0.000 0.638 54 A CB -0.443 18.444 19.000 -0.189 0.000 0.823 54 A HN 0.346 nan 8.150 nan 0.000 0.451 55 K N -0.480 119.742 120.400 -0.296 0.000 2.057 55 K HA -0.144 4.177 4.320 0.002 0.000 0.207 55 K C 2.146 178.705 176.600 -0.069 0.000 1.049 55 K CA 1.631 57.783 56.287 -0.225 0.000 0.931 55 K CB -0.184 32.151 32.500 -0.275 0.000 0.714 55 K HN 0.455 nan 8.250 nan 0.000 0.440 56 K N 0.811 121.201 120.400 -0.017 0.000 2.057 56 K HA -0.094 4.227 4.320 0.002 0.000 0.207 56 K C 2.144 178.901 176.600 0.260 0.000 1.049 56 K CA 1.071 57.405 56.287 0.079 0.000 0.931 56 K CB -0.140 32.344 32.500 -0.026 0.000 0.714 56 K HN 0.086 nan 8.250 nan 0.000 0.440 57 L N 0.795 122.149 121.223 0.218 0.000 2.046 57 L HA -0.197 4.144 4.340 0.002 0.000 0.208 57 L C 2.343 179.289 176.870 0.127 0.000 1.077 57 L CA 1.141 56.108 54.840 0.211 0.000 0.747 57 L CB -0.455 41.648 42.059 0.073 0.000 0.896 57 L HN 0.165 nan 8.230 nan 0.000 0.432 58 I N -0.162 120.438 120.570 0.049 0.000 2.226 58 I HA -0.323 3.848 4.170 0.002 0.000 0.245 58 I C 2.422 178.541 176.117 0.003 0.000 1.100 58 I CA 1.529 62.834 61.300 0.010 0.000 1.374 58 I CB -0.212 37.774 38.000 -0.024 0.000 1.057 58 I HN 0.172 nan 8.210 nan 0.000 0.413 59 I N -0.103 120.479 120.570 0.020 0.000 2.226 59 I HA -0.331 3.840 4.170 0.002 0.000 0.245 59 I C 2.465 178.572 176.117 -0.017 0.000 1.100 59 I CA 1.522 62.826 61.300 0.006 0.000 1.374 59 I CB -0.371 37.644 38.000 0.025 0.000 1.057 59 I HN 0.152 nan 8.210 nan 0.000 0.413 60 F N 1.418 121.248 119.950 -0.200 0.000 2.171 60 F HA -0.189 4.339 4.527 0.002 0.000 0.300 60 F C 2.150 177.789 175.800 -0.268 0.000 1.090 60 F CA 1.580 59.335 58.000 -0.409 0.000 1.293 60 F CB -0.222 38.173 39.000 -1.009 0.000 1.013 60 F HN -0.107 nan 8.300 nan 0.000 0.486 61 L N -0.041 121.069 121.223 -0.187 0.000 2.017 61 L HA -0.259 4.082 4.340 0.002 0.000 0.208 61 L C 2.326 179.070 176.870 -0.210 0.000 1.073 61 L CA 1.296 56.010 54.840 -0.209 0.000 0.745 61 L CB -0.965 41.052 42.059 -0.071 0.000 0.894 61 L HN 0.124 nan 8.230 nan 0.000 0.432 62 N N 0.515 119.129 118.700 -0.143 0.000 2.069 62 N HA -0.241 4.500 4.740 0.002 0.000 0.191 62 N C 1.715 177.135 175.510 -0.150 0.000 1.031 62 N CA 1.838 54.818 53.050 -0.116 0.000 0.852 62 N CB -0.344 38.099 38.487 -0.074 0.000 1.018 62 N HN 0.566 nan 8.380 nan 0.000 0.423 63 E N 0.211 120.295 120.200 -0.194 0.000 2.204 63 E HA -0.081 4.270 4.350 0.002 0.000 0.194 63 E C 0.636 177.092 176.600 -0.240 0.000 0.989 63 E CA 0.856 57.141 56.400 -0.191 0.000 0.824 63 E CB -0.159 29.437 29.700 -0.174 0.000 0.756 63 E HN 0.234 nan 8.360 nan 0.000 0.477 64 N N 1.009 119.500 118.700 -0.349 0.000 2.314 64 N HA 0.009 4.750 4.740 0.002 0.000 0.200 64 N C -0.436 174.952 175.510 -0.204 0.000 1.135 64 N CA 0.164 53.019 53.050 -0.325 0.000 0.835 64 N CB 0.171 38.354 38.487 -0.507 0.000 0.989 64 N HN 0.130 nan 8.380 nan 0.000 0.478 65 N N 0.060 118.662 118.700 -0.163 0.000 2.721 65 N HA -0.149 4.592 4.740 0.002 0.000 0.249 65 N C -1.178 174.266 175.510 -0.109 0.000 1.072 65 N CA 0.422 53.402 53.050 -0.117 0.000 0.710 65 N CB -1.377 37.050 38.487 -0.100 0.000 0.993 65 N HN -0.005 nan 8.380 nan 0.000 0.547 66 V N 0.741 120.580 119.914 -0.125 0.000 2.370 66 V HA 0.361 4.482 4.120 0.002 0.000 0.279 66 V C -1.828 174.223 176.094 -0.071 0.000 1.029 66 V CA -1.522 60.719 62.300 -0.097 0.000 0.870 66 V CB 1.661 33.417 31.823 -0.111 0.000 0.984 66 V HN -0.022 nan 8.190 nan 0.000 0.451 67 P HA 0.063 nan 4.420 nan 0.000 0.263 67 P C -0.436 176.847 177.300 -0.028 0.000 1.195 67 P CA 0.056 63.134 63.100 -0.037 0.000 0.762 67 P CB 0.381 32.063 31.700 -0.030 0.000 0.799 68 V N 5.496 125.396 119.914 -0.022 0.000 2.372 68 V HA 0.078 4.199 4.120 0.002 0.000 0.261 68 V C 0.667 176.759 176.094 -0.003 0.000 1.055 68 V CA 0.221 62.515 62.300 -0.010 0.000 0.930 68 V CB -0.127 31.692 31.823 -0.008 0.000 1.031 68 V HN 0.479 nan 8.190 nan 0.000 0.479 69 Q N 5.337 125.138 119.800 0.001 0.000 2.563 69 Q HA 0.448 4.789 4.340 0.002 0.000 0.232 69 Q C -0.793 175.213 176.000 0.011 0.000 1.106 69 Q CA -0.284 55.522 55.803 0.004 0.000 0.913 69 Q CB 1.403 30.142 28.738 0.001 0.000 1.175 69 Q HN 0.669 nan 8.270 nan 0.000 0.540 70 L N 2.443 123.675 121.223 0.015 0.000 2.360 70 L HA 0.200 4.541 4.340 0.002 0.000 0.276 70 L C 1.087 177.970 176.870 0.022 0.000 1.121 70 L CA -0.025 54.829 54.840 0.023 0.000 0.845 70 L CB 0.474 42.551 42.059 0.030 0.000 1.143 70 L HN 0.584 nan 8.230 nan 0.000 0.452 71 T N -0.607 113.961 114.554 0.024 0.000 2.920 71 T HA 0.351 4.702 4.350 0.002 0.000 0.292 71 T C 0.516 175.231 174.700 0.026 0.000 1.093 71 T CA -0.551 61.562 62.100 0.022 0.000 0.944 71 T CB 1.091 69.972 68.868 0.020 0.000 1.605 71 T HN 0.573 nan 8.240 nan 0.000 0.590 72 S N 0.027 115.741 115.700 0.023 0.000 2.584 72 S HA 0.367 4.838 4.470 0.002 0.000 0.270 72 S C -0.070 174.548 174.600 0.031 0.000 1.346 72 S CA -0.914 57.300 58.200 0.024 0.000 1.018 72 S CB -0.336 62.876 63.200 0.019 0.000 0.899 72 S HN 0.562 nan 8.310 nan 0.000 0.542 73 I N 2.587 123.176 120.570 0.033 0.000 2.328 73 I HA 0.270 4.441 4.170 0.002 0.000 0.287 73 I C 0.508 176.642 176.117 0.029 0.000 1.012 73 I CA -0.448 60.874 61.300 0.038 0.000 1.195 73 I CB 0.224 38.252 38.000 0.047 0.000 1.350 73 I HN 0.669 nan 8.210 nan 0.000 0.464 74 S N 4.411 120.126 115.700 0.026 0.000 2.558 74 S HA 0.286 4.757 4.470 0.002 0.000 0.288 74 S C 0.777 175.387 174.600 0.016 0.000 1.318 74 S CA -0.540 57.671 58.200 0.017 0.000 1.056 74 S CB 0.621 63.828 63.200 0.012 0.000 0.853 74 S HN 0.744 nan 8.310 nan 0.000 0.505 75 A N 4.719 127.550 122.820 0.018 0.000 2.511 75 A HA 0.392 4.713 4.320 0.002 0.000 0.242 75 A C -1.636 175.963 177.584 0.024 0.000 1.069 75 A CA -0.961 51.091 52.037 0.026 0.000 0.763 75 A CB -0.513 18.507 19.000 0.033 0.000 1.001 75 A HN 0.589 nan 8.150 nan 0.000 0.498 76 P HA 0.185 nan 4.420 nan 0.000 0.277 76 P C -0.216 177.109 177.300 0.040 0.000 1.240 76 P CA -0.520 62.589 63.100 0.015 0.000 0.798 76 P CB 0.574 32.291 31.700 0.029 0.000 0.979 77 E N 1.007 121.184 120.200 -0.038 0.000 2.481 77 E HA -0.137 4.214 4.350 0.002 0.000 0.263 77 E C 0.739 177.222 176.600 -0.194 0.000 0.992 77 E CA 0.283 56.568 56.400 -0.192 0.000 0.938 77 E CB 0.222 29.790 29.700 -0.221 0.000 0.933 77 E HN 0.601 nan 8.360 nan 0.000 0.453 78 H N 2.752 121.598 119.070 -0.375 0.000 3.457 78 H HA 0.255 4.812 4.556 0.002 0.000 0.255 78 H C -0.094 174.948 175.328 -0.477 0.000 1.082 78 H CA -0.446 55.456 56.048 -0.242 0.000 1.189 78 H CB 0.301 30.049 29.762 -0.024 0.000 1.511 78 H HN 0.200 nan 8.280 nan 0.000 0.527 79 K N 1.112 120.884 120.400 -1.047 0.000 2.253 79 K HA 0.388 4.710 4.320 0.002 0.000 0.277 79 K C -1.660 174.372 176.600 -0.947 0.000 1.053 79 K CA -0.414 55.494 56.287 -0.630 0.000 0.892 79 K CB 0.691 32.914 32.500 -0.462 0.000 1.102 79 K HN -0.056 nan 8.250 nan 0.000 0.469 80 F N 1.449 121.232 119.950 -0.279 0.000 2.576 80 F HA 0.252 4.781 4.527 0.002 0.000 0.313 80 F C 1.188 176.703 175.800 -0.474 0.000 1.078 80 F CA -0.784 56.859 58.000 -0.594 0.000 0.921 80 F CB 2.009 40.313 39.000 -1.158 0.000 1.232 80 F HN 0.558 nan 8.300 nan 0.000 0.459 81 E N 1.024 121.121 120.200 -0.173 0.000 2.170 81 E HA 0.307 4.658 4.350 0.002 0.000 0.191 81 E C 0.695 177.254 176.600 -0.067 0.000 0.981 81 E CA 0.430 56.796 56.400 -0.057 0.000 0.830 81 E CB 0.457 30.142 29.700 -0.026 0.000 0.775 81 E HN 0.810 nan 8.360 nan 0.000 0.470 82 G N -0.449 108.151 108.800 -0.334 0.000 2.320 82 G HA2 0.087 4.048 3.960 0.002 0.000 0.296 82 G HA3 0.087 4.048 3.960 0.002 0.000 0.296 82 G C -0.306 174.439 174.900 -0.258 0.000 1.306 82 G CA -0.704 44.282 45.100 -0.190 0.000 0.836 82 G HN 0.026 nan 8.290 nan 0.000 0.517 83 L N 0.289 121.523 121.223 0.017 0.000 2.012 83 L HA 0.056 4.397 4.340 0.002 0.000 0.210 83 L C 2.924 179.872 176.870 0.129 0.000 1.073 83 L CA 3.457 58.363 54.840 0.110 0.000 0.748 83 L CB -0.744 41.420 42.059 0.175 0.000 0.891 83 L HN 0.690 nan 8.230 nan 0.000 0.431 84 T N -0.884 113.712 114.554 0.069 0.000 2.684 84 T HA -0.280 4.071 4.350 0.002 0.000 0.267 84 T C 1.776 176.519 174.700 0.071 0.000 1.036 84 T CA 1.787 63.930 62.100 0.071 0.000 1.148 84 T CB -0.271 68.616 68.868 0.031 0.000 0.863 84 T HN 0.475 nan 8.240 nan 0.000 0.436 85 Q N 0.227 120.028 119.800 0.001 0.000 2.084 85 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 85 Q C 2.403 178.368 176.000 -0.058 0.000 0.978 85 Q CA 1.318 57.109 55.803 -0.020 0.000 0.844 85 Q CB -0.320 28.389 28.738 -0.049 0.000 0.898 85 Q HN 0.540 nan 8.270 nan 0.000 0.426 86 I N -0.031 120.425 120.570 -0.190 0.000 2.151 86 I HA -0.306 3.865 4.170 0.002 0.000 0.243 86 I C 1.879 177.857 176.117 -0.232 0.000 1.080 86 I CA 1.428 62.493 61.300 -0.391 0.000 1.339 86 I CB -0.256 37.394 38.000 -0.583 0.000 1.039 86 I HN 0.192 nan 8.210 nan 0.000 0.409 87 F N 0.492 120.441 119.950 -0.002 0.000 2.367 87 F HA -0.128 4.400 4.527 0.002 0.000 0.298 87 F C 2.624 178.526 175.800 0.170 0.000 1.094 87 F CA 0.951 59.031 58.000 0.133 0.000 1.409 87 F CB -0.347 38.700 39.000 0.078 0.000 1.064 87 F HN 0.054 nan 8.300 nan 0.000 0.528 88 Q N 0.305 120.245 119.800 0.233 0.000 2.050 88 Q HA -0.212 4.129 4.340 0.002 0.000 0.202 88 Q C 2.087 178.181 176.000 0.158 0.000 0.980 88 Q CA 1.522 57.443 55.803 0.197 0.000 0.840 88 Q CB -0.183 28.626 28.738 0.119 0.000 0.898 88 Q HN 0.389 nan 8.270 nan 0.000 0.424 89 K N 0.213 120.658 120.400 0.075 0.000 2.097 89 K HA -0.080 4.241 4.320 0.002 0.000 0.205 89 K C 2.091 178.710 176.600 0.032 0.000 1.050 89 K CA 1.029 57.334 56.287 0.030 0.000 0.938 89 K CB -0.120 32.379 32.500 -0.002 0.000 0.718 89 K HN 0.126 nan 8.250 nan 0.000 0.442 90 A N 0.827 123.666 122.820 0.030 0.000 1.877 90 A HA -0.207 4.114 4.320 0.002 0.000 0.216 90 A C 2.077 179.724 177.584 0.104 0.000 1.186 90 A CA 1.315 53.377 52.037 0.042 0.000 0.620 90 A CB -0.779 18.268 19.000 0.077 0.000 0.822 90 A HN 0.386 nan 8.150 nan 0.000 0.443 91 Y N 1.040 121.415 120.300 0.124 0.000 2.145 91 Y HA -0.198 4.353 4.550 0.002 0.000 0.286 91 Y C 2.202 178.147 175.900 0.075 0.000 1.145 91 Y CA 2.053 60.236 58.100 0.138 0.000 1.148 91 Y CB -0.613 37.967 38.460 0.200 0.000 0.981 91 Y HN 0.513 nan 8.280 nan 0.000 0.507 92 E N -1.360 118.821 120.200 -0.031 0.000 2.085 92 E HA -0.316 4.035 4.350 0.002 0.000 0.194 92 E C 2.069 178.634 176.600 -0.059 0.000 0.994 92 E CA 1.509 57.837 56.400 -0.121 0.000 0.801 92 E CB -0.410 29.272 29.700 -0.030 0.000 0.743 92 E HN 0.609 nan 8.360 nan 0.000 0.453 93 H N 0.977 119.998 119.070 -0.083 0.000 2.352 93 H HA -0.106 4.451 4.556 0.002 0.000 0.299 93 H C 1.916 177.241 175.328 -0.006 0.000 1.097 93 H CA 1.657 57.673 56.048 -0.054 0.000 1.311 93 H CB 0.210 29.904 29.762 -0.114 0.000 1.377 93 H HN 0.038 nan 8.280 nan 0.000 0.504 94 E N 0.546 120.700 120.200 -0.077 0.000 2.110 94 E HA -0.176 4.175 4.350 0.002 0.000 0.193 94 E C 2.277 178.790 176.600 -0.145 0.000 0.988 94 E CA 1.005 57.341 56.400 -0.106 0.000 0.804 94 E CB -0.209 29.466 29.700 -0.042 0.000 0.745 94 E HN 0.699 nan 8.360 nan 0.000 0.458 95 Q N -0.310 119.370 119.800 -0.201 0.000 2.096 95 Q HA -0.223 4.118 4.340 0.002 0.000 0.204 95 Q C 2.178 178.094 176.000 -0.140 0.000 0.982 95 Q CA 1.778 57.459 55.803 -0.203 0.000 0.850 95 Q CB -0.357 28.202 28.738 -0.298 0.000 0.901 95 Q HN 0.428 nan 8.270 nan 0.000 0.422 96 H N 0.499 119.439 119.070 -0.217 0.000 2.353 96 H HA -0.111 4.446 4.556 0.002 0.000 0.300 96 H C 1.791 176.988 175.328 -0.219 0.000 1.090 96 H CA 1.543 57.472 56.048 -0.198 0.000 1.327 96 H CB 0.045 29.692 29.762 -0.192 0.000 1.383 96 H HN 0.112 nan 8.280 nan 0.000 0.508 97 I N 0.164 120.532 120.570 -0.336 0.000 2.179 97 I HA -0.243 3.928 4.170 0.002 0.000 0.242 97 I C 2.416 178.346 176.117 -0.312 0.000 1.088 97 I CA 1.288 62.386 61.300 -0.336 0.000 1.357 97 I CB -1.334 36.529 38.000 -0.229 0.000 1.051 97 I HN 0.304 nan 8.210 nan 0.000 0.409 98 S N 0.245 115.796 115.700 -0.249 0.000 2.365 98 S HA -0.256 4.215 4.470 0.002 0.000 0.225 98 S C 1.949 176.409 174.600 -0.233 0.000 1.039 98 S CA 1.571 59.633 58.200 -0.230 0.000 1.033 98 S CB -0.317 62.798 63.200 -0.142 0.000 0.887 98 S HN 0.476 nan 8.310 nan 0.000 0.447 99 E N 0.991 121.056 120.200 -0.225 0.000 2.058 99 E HA -0.187 4.164 4.350 0.002 0.000 0.194 99 E C 2.256 178.717 176.600 -0.231 0.000 0.997 99 E CA 1.556 57.836 56.400 -0.200 0.000 0.801 99 E CB -0.166 29.426 29.700 -0.181 0.000 0.746 99 E HN 0.634 nan 8.360 nan 0.000 0.450 100 S N 0.345 115.849 115.700 -0.326 0.000 2.382 100 S HA -0.159 4.312 4.470 0.002 0.000 0.228 100 S C 2.066 176.534 174.600 -0.220 0.000 1.027 100 S CA 1.159 59.187 58.200 -0.287 0.000 0.991 100 S CB -0.572 62.422 63.200 -0.344 0.000 0.823 100 S HN 0.311 nan 8.310 nan 0.000 0.469 101 I N 2.370 122.777 120.570 -0.271 0.000 2.202 101 I HA -0.154 4.017 4.170 0.002 0.000 0.242 101 I C 2.452 178.427 176.117 -0.236 0.000 1.091 101 I CA 1.142 62.260 61.300 -0.303 0.000 1.368 101 I CB -0.656 37.016 38.000 -0.548 0.000 1.058 101 I HN 0.262 nan 8.210 nan 0.000 0.410 102 N N 1.201 119.775 118.700 -0.209 0.000 2.094 102 N HA -0.241 4.500 4.740 0.002 0.000 0.191 102 N C 1.635 177.099 175.510 -0.078 0.000 1.023 102 N CA 1.614 54.579 53.050 -0.142 0.000 0.857 102 N CB -0.790 37.628 38.487 -0.115 0.000 1.013 102 N HN 0.355 nan 8.380 nan 0.000 0.426 103 N N 0.930 119.584 118.700 -0.076 0.000 2.069 103 N HA -0.057 4.684 4.740 0.002 0.000 0.191 103 N C 1.627 177.135 175.510 -0.004 0.000 1.031 103 N CA 1.051 54.090 53.050 -0.018 0.000 0.852 103 N CB -0.182 38.259 38.487 -0.077 0.000 1.018 103 N HN 0.259 nan 8.380 nan 0.000 0.423 104 I N -0.602 119.917 120.570 -0.084 0.000 2.179 104 I HA -0.218 3.953 4.170 0.002 0.000 0.242 104 I C 2.041 178.165 176.117 0.012 0.000 1.088 104 I CA 0.744 62.007 61.300 -0.061 0.000 1.357 104 I CB -0.442 37.523 38.000 -0.058 0.000 1.051 104 I HN 0.016 nan 8.210 nan 0.000 0.409 105 V N 1.128 121.014 119.914 -0.048 0.000 2.343 105 V HA -0.332 3.789 4.120 0.002 0.000 0.247 105 V C 2.234 178.381 176.094 0.087 0.000 1.051 105 V CA 2.424 64.688 62.300 -0.059 0.000 1.036 105 V CB -0.729 30.964 31.823 -0.216 0.000 0.654 105 V HN 0.482 nan 8.190 nan 0.000 0.451 106 D N -0.847 119.605 120.400 0.087 0.000 2.117 106 D HA -0.213 4.428 4.640 0.002 0.000 0.197 106 D C 2.124 178.492 176.300 0.113 0.000 0.987 106 D CA 1.554 55.619 54.000 0.108 0.000 0.829 106 D CB -0.185 40.670 40.800 0.092 0.000 0.961 106 D HN 0.587 nan 8.370 nan 0.000 0.460 107 H N -0.709 118.366 119.070 0.010 0.000 2.387 107 H HA -0.038 4.519 4.556 0.002 0.000 0.299 107 H C 2.014 177.347 175.328 0.008 0.000 1.090 107 H CA 1.072 57.124 56.048 0.008 0.000 1.332 107 H CB 0.052 29.817 29.762 0.006 0.000 1.386 107 H HN 0.246 nan 8.280 nan 0.000 0.516 108 A N 1.192 124.096 122.820 0.140 0.000 1.902 108 A HA -0.124 4.197 4.320 0.002 0.000 0.217 108 A C 2.525 180.075 177.584 -0.057 0.000 1.181 108 A CA 1.000 53.075 52.037 0.064 0.000 0.623 108 A CB -0.669 18.396 19.000 0.109 0.000 0.818 108 A HN 0.262 nan 8.150 nan 0.000 0.443 109 I N -0.474 120.103 120.570 0.012 0.000 2.179 109 I HA -0.294 3.877 4.170 0.002 0.000 0.242 109 I C 2.436 178.523 176.117 -0.050 0.000 1.088 109 I CA 1.765 63.028 61.300 -0.062 0.000 1.357 109 I CB -0.282 37.756 38.000 0.063 0.000 1.051 109 I HN 0.304 nan 8.210 nan 0.000 0.409 110 K N 0.159 120.540 120.400 -0.031 0.000 2.148 110 K HA -0.075 4.246 4.320 0.002 0.000 0.204 110 K C 2.035 178.614 176.600 -0.034 0.000 1.050 110 K CA 1.334 57.594 56.287 -0.045 0.000 0.942 110 K CB -0.109 32.331 32.500 -0.099 0.000 0.724 110 K HN 0.160 nan 8.250 nan 0.000 0.446 111 S N 0.431 116.114 115.700 -0.028 0.000 2.558 111 S HA 0.051 4.522 4.470 0.002 0.000 0.217 111 S C 0.035 174.629 174.600 -0.010 0.000 0.975 111 S CA 0.211 58.406 58.200 -0.008 0.000 0.912 111 S CB 0.073 63.285 63.200 0.019 0.000 0.776 111 S HN 0.235 nan 8.310 nan 0.000 0.526 112 K N 0.979 121.351 120.400 -0.046 0.000 3.160 112 K HA -0.168 4.153 4.320 0.002 0.000 0.280 112 K C -0.762 175.810 176.600 -0.045 0.000 1.154 112 K CA 0.730 57.007 56.287 -0.017 0.000 0.822 112 K CB -1.316 31.234 32.500 0.084 0.000 1.239 112 K HN 0.226 nan 8.250 nan 0.000 0.489 113 D N 0.596 120.918 120.400 -0.131 0.000 2.517 113 D HA 0.068 4.709 4.640 0.002 0.000 0.220 113 D C 0.739 176.998 176.300 -0.069 0.000 1.158 113 D CA -0.069 53.915 54.000 -0.027 0.000 0.992 113 D CB 0.281 41.104 40.800 0.040 0.000 1.058 113 D HN 0.222 nan 8.370 nan 0.000 0.516 114 H N 1.660 120.807 119.070 0.128 0.000 2.551 114 H HA 0.121 4.678 4.556 0.002 0.000 0.266 114 H C 1.691 177.146 175.328 0.212 0.000 0.964 114 H CA 0.697 56.835 56.048 0.149 0.000 1.180 114 H CB 0.601 30.376 29.762 0.023 0.000 1.408 114 H HN 0.485 nan 8.280 nan 0.000 0.563 115 A N 0.673 123.659 122.820 0.277 0.000 1.877 115 A HA -0.155 4.166 4.320 0.002 0.000 0.216 115 A C 2.510 180.303 177.584 0.348 0.000 1.186 115 A CA 2.076 54.289 52.037 0.293 0.000 0.620 115 A CB -0.768 18.386 19.000 0.256 0.000 0.822 115 A HN 0.292 nan 8.150 nan 0.000 0.443 116 T N -1.029 113.721 114.554 0.326 0.000 2.737 116 T HA -0.085 4.266 4.350 0.002 0.000 0.265 116 T C 1.612 176.418 174.700 0.177 0.000 1.038 116 T CA 1.337 63.600 62.100 0.271 0.000 1.144 116 T CB -0.424 68.606 68.868 0.270 0.000 0.866 116 T HN 0.454 nan 8.240 nan 0.000 0.434 117 F N 2.876 122.852 119.950 0.042 0.000 2.065 117 F HA -0.241 4.287 4.527 0.002 0.000 0.298 117 F C 2.427 178.250 175.800 0.039 0.000 1.112 117 F CA 1.720 59.730 58.000 0.016 0.000 1.212 117 F CB -0.283 38.728 39.000 0.018 0.000 0.975 117 F HN 0.119 nan 8.300 nan 0.000 0.476 118 N N 0.133 119.081 118.700 0.413 0.000 2.120 118 N HA -0.274 4.467 4.740 0.002 0.000 0.188 118 N C 2.155 177.740 175.510 0.126 0.000 1.024 118 N CA 1.708 54.933 53.050 0.290 0.000 0.852 118 N CB -0.608 38.059 38.487 0.300 0.000 1.003 118 N HN 0.471 nan 8.380 nan 0.000 0.424 119 F N 1.658 121.593 119.950 -0.026 0.000 2.171 119 F HA -0.048 4.480 4.527 0.002 0.000 0.300 119 F C 2.041 177.735 175.800 -0.177 0.000 1.090 119 F CA 0.964 58.892 58.000 -0.120 0.000 1.293 119 F CB -0.242 38.426 39.000 -0.554 0.000 1.013 119 F HN -0.010 nan 8.300 nan 0.000 0.486 120 L N 0.339 121.240 121.223 -0.538 0.000 2.465 120 L HA -0.141 4.200 4.340 0.002 0.000 0.224 120 L C 2.305 178.694 176.870 -0.801 0.000 1.145 120 L CA 0.206 54.585 54.840 -0.768 0.000 0.834 120 L CB -0.597 41.198 42.059 -0.441 0.000 0.944 120 L HN 0.208 nan 8.230 nan 0.000 0.451 121 Q N 0.088 119.559 119.800 -0.549 0.000 2.084 121 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 121 Q C 2.045 177.856 176.000 -0.315 0.000 0.978 121 Q CA 1.785 57.360 55.803 -0.381 0.000 0.844 121 Q CB -0.492 28.141 28.738 -0.175 0.000 0.898 121 Q HN 0.755 nan 8.270 nan 0.000 0.426 122 W N -0.329 120.829 121.300 -0.237 0.000 2.342 122 W HA -0.212 4.449 4.660 0.003 0.000 0.297 122 W C 1.656 178.089 176.519 -0.144 0.000 1.213 122 W CA 0.828 58.069 57.345 -0.175 0.000 1.251 122 W CB -1.251 28.092 29.460 -0.195 0.000 1.136 122 W HN 0.092 nan 8.180 nan 0.000 0.526 123 Y N 2.230 121.595 120.300 -1.559 0.000 2.184 123 Y HA -0.108 4.443 4.550 0.002 0.000 0.290 123 Y C 2.702 178.148 175.900 -0.757 0.000 1.129 123 Y CA 1.665 58.799 58.100 -1.609 0.000 1.144 123 Y CB -1.004 36.204 38.460 -2.087 0.000 0.995 123 Y HN -0.187 nan 8.280 nan 0.000 0.513 124 V N 0.592 120.121 119.914 -0.643 0.000 2.287 124 V HA -0.365 3.756 4.120 0.002 0.000 0.248 124 V C 2.713 178.650 176.094 -0.261 0.000 1.053 124 V CA 2.075 64.098 62.300 -0.461 0.000 1.027 124 V CB -1.653 29.935 31.823 -0.391 0.000 0.646 124 V HN 0.504 nan 8.190 nan 0.000 0.447 125 A N -0.548 122.162 122.820 -0.184 0.000 1.858 125 A HA -0.256 4.065 4.320 0.002 0.000 0.216 125 A C 2.184 179.786 177.584 0.030 0.000 1.190 125 A CA 2.000 54.013 52.037 -0.040 0.000 0.617 125 A CB -0.539 18.459 19.000 -0.002 0.000 0.827 125 A HN 0.630 nan 8.150 nan 0.000 0.443 126 E N -1.130 119.084 120.200 0.023 0.000 2.077 126 E HA -0.246 4.105 4.350 0.002 0.000 0.193 126 E C 2.271 178.914 176.600 0.072 0.000 0.989 126 E CA 1.339 57.803 56.400 0.106 0.000 0.800 126 E CB -0.129 29.706 29.700 0.224 0.000 0.746 126 E HN 0.654 nan 8.360 nan 0.000 0.452 127 Q N 0.466 120.217 119.800 -0.081 0.000 2.084 127 Q HA -0.225 4.116 4.340 0.002 0.000 0.202 127 Q C 1.866 177.868 176.000 0.003 0.000 0.978 127 Q CA 1.984 57.736 55.803 -0.085 0.000 0.844 127 Q CB -0.382 28.147 28.738 -0.348 0.000 0.898 127 Q HN 0.412 nan 8.270 nan 0.000 0.426 128 H N 0.062 119.088 119.070 -0.074 0.000 2.352 128 H HA -0.076 4.481 4.556 0.002 0.000 0.299 128 H C 1.851 177.208 175.328 0.048 0.000 1.097 128 H CA 2.030 58.065 56.048 -0.021 0.000 1.311 128 H CB -0.033 29.704 29.762 -0.042 0.000 1.377 128 H HN 0.334 nan 8.280 nan 0.000 0.504 129 E N 0.770 120.963 120.200 -0.012 0.000 2.110 129 E HA -0.196 4.155 4.350 0.002 0.000 0.193 129 E C 1.943 178.567 176.600 0.040 0.000 0.988 129 E CA 1.541 57.934 56.400 -0.012 0.000 0.804 129 E CB 0.007 29.759 29.700 0.088 0.000 0.745 129 E HN 0.743 nan 8.360 nan 0.000 0.458 130 E N 0.302 120.579 120.200 0.128 0.000 2.072 130 E HA -0.169 4.182 4.350 0.002 0.000 0.191 130 E C 2.128 178.905 176.600 0.294 0.000 0.985 130 E CA 0.815 57.369 56.400 0.257 0.000 0.801 130 E CB -0.106 29.809 29.700 0.357 0.000 0.750 130 E HN 0.319 nan 8.360 nan 0.000 0.452 131 E N 0.723 121.020 120.200 0.162 0.000 2.051 131 E HA -0.179 4.172 4.350 0.002 0.000 0.192 131 E C 2.160 178.885 176.600 0.208 0.000 0.991 131 E CA 1.051 57.571 56.400 0.200 0.000 0.799 131 E CB 0.179 29.934 29.700 0.091 0.000 0.748 131 E HN 0.039 nan 8.360 nan 0.000 0.449 132 V N 1.412 121.317 119.914 -0.014 0.000 2.343 132 V HA -0.261 3.860 4.120 0.002 0.000 0.247 132 V C 2.460 178.552 176.094 -0.002 0.000 1.051 132 V CA 1.567 63.831 62.300 -0.060 0.000 1.036 132 V CB -0.519 31.178 31.823 -0.210 0.000 0.654 132 V HN 0.344 nan 8.190 nan 0.000 0.451 133 L N -0.383 120.866 121.223 0.043 0.000 2.012 133 L HA -0.153 4.189 4.340 0.002 0.000 0.210 133 L C 2.170 179.010 176.870 -0.051 0.000 1.073 133 L CA 2.145 56.988 54.840 0.005 0.000 0.748 133 L CB -0.792 41.301 42.059 0.056 0.000 0.891 133 L HN 0.250 nan 8.230 nan 0.000 0.431 134 F N 0.176 120.163 119.950 0.061 0.000 2.171 134 F HA -0.184 4.344 4.527 0.002 0.000 0.300 134 F C 2.565 178.290 175.800 -0.125 0.000 1.090 134 F CA 1.787 59.852 58.000 0.109 0.000 1.293 134 F CB -0.595 38.565 39.000 0.266 0.000 1.013 134 F HN 0.109 nan 8.300 nan 0.000 0.486 135 K N 0.752 121.047 120.400 -0.175 0.000 2.032 135 K HA -0.220 4.101 4.320 0.002 0.000 0.209 135 K C 1.505 177.914 176.600 -0.318 0.000 1.048 135 K CA 2.131 58.054 56.287 -0.608 0.000 0.927 135 K CB -0.611 31.628 32.500 -0.435 0.000 0.712 135 K HN 0.175 nan 8.250 nan 0.000 0.441 136 D N 0.695 120.980 120.400 -0.190 0.000 2.144 136 D HA -0.098 4.543 4.640 0.002 0.000 0.199 136 D C 2.100 178.284 176.300 -0.194 0.000 0.984 136 D CA 1.035 54.940 54.000 -0.158 0.000 0.834 136 D CB -0.112 40.628 40.800 -0.101 0.000 0.955 136 D HN 0.322 nan 8.370 nan 0.000 0.465 137 I N 0.289 120.706 120.570 -0.256 0.000 2.286 137 I HA -0.205 3.966 4.170 0.002 0.000 0.245 137 I C 2.338 178.227 176.117 -0.380 0.000 1.104 137 I CA 0.354 61.423 61.300 -0.385 0.000 1.397 137 I CB -0.122 37.462 38.000 -0.694 0.000 1.072 137 I HN 0.003 nan 8.210 nan 0.000 0.417 138 L N 1.115 122.190 121.223 -0.246 0.000 2.012 138 L HA -0.255 4.086 4.340 0.002 0.000 0.210 138 L C 1.960 178.722 176.870 -0.180 0.000 1.073 138 L CA 2.048 56.795 54.840 -0.154 0.000 0.748 138 L CB -0.859 41.162 42.059 -0.063 0.000 0.891 138 L HN 0.155 nan 8.230 nan 0.000 0.431 139 D N -0.351 119.927 120.400 -0.204 0.000 2.116 139 D HA -0.235 4.406 4.640 0.002 0.000 0.193 139 D C 2.199 178.376 176.300 -0.206 0.000 0.998 139 D CA 1.355 55.247 54.000 -0.180 0.000 0.836 139 D CB -0.008 40.689 40.800 -0.171 0.000 0.951 139 D HN 0.175 nan 8.370 nan 0.000 0.449 140 K N 0.356 120.591 120.400 -0.274 0.000 2.057 140 K HA 0.048 4.369 4.320 0.002 0.000 0.206 140 K C 2.127 178.529 176.600 -0.329 0.000 1.050 140 K CA 0.507 56.566 56.287 -0.380 0.000 0.935 140 K CB -0.421 31.709 32.500 -0.617 0.000 0.715 140 K HN 0.155 nan 8.250 nan 0.000 0.439 141 I N 0.770 121.164 120.570 -0.293 0.000 2.179 141 I HA -0.277 3.894 4.170 0.002 0.000 0.242 141 I C 1.904 177.931 176.117 -0.150 0.000 1.088 141 I CA 1.489 62.653 61.300 -0.226 0.000 1.357 141 I CB -0.206 37.653 38.000 -0.235 0.000 1.051 141 I HN 0.276 nan 8.210 nan 0.000 0.409 142 E N 0.324 120.445 120.200 -0.131 0.000 2.150 142 E HA -0.230 4.121 4.350 0.002 0.000 0.193 142 E C 2.084 178.625 176.600 -0.098 0.000 0.985 142 E CA 0.938 57.283 56.400 -0.091 0.000 0.814 142 E CB -0.093 29.565 29.700 -0.070 0.000 0.752 142 E HN 0.339 nan 8.360 nan 0.000 0.466 143 L N 1.045 122.190 121.223 -0.131 0.000 2.027 143 L HA -0.115 4.227 4.340 0.002 0.000 0.206 143 L C 2.040 178.838 176.870 -0.120 0.000 1.074 143 L CA 1.442 56.206 54.840 -0.127 0.000 0.745 143 L CB -0.178 41.785 42.059 -0.160 0.000 0.898 143 L HN 0.040 nan 8.230 nan 0.000 0.433 144 I N -0.141 120.343 120.570 -0.144 0.000 2.142 144 I HA -0.006 4.165 4.170 0.002 0.000 0.240 144 I C 1.445 177.515 176.117 -0.079 0.000 1.078 144 I CA 0.881 62.111 61.300 -0.117 0.000 1.343 144 I CB -1.005 36.913 38.000 -0.137 0.000 1.046 144 I HN 0.510 nan 8.210 nan 0.000 0.405 145 G N 1.425 110.181 108.800 -0.073 0.000 2.796 145 G HA2 -0.259 3.702 3.960 0.002 0.000 0.571 145 G HA3 -0.259 3.702 3.960 0.002 0.000 0.571 145 G C 0.084 174.966 174.900 -0.030 0.000 1.370 145 G CA 0.051 45.123 45.100 -0.047 0.000 0.856 145 G HN 0.501 nan 8.290 nan 0.000 0.538 146 N N -0.109 118.583 118.700 -0.014 0.000 2.235 146 N HA 0.109 4.851 4.740 0.002 0.000 0.231 146 N C 0.258 175.765 175.510 -0.004 0.000 1.177 146 N CA 0.367 53.420 53.050 0.006 0.000 0.874 146 N CB 0.588 39.093 38.487 0.029 0.000 1.097 146 N HN 0.799 nan 8.380 nan 0.000 0.518 147 E N 0.829 121.010 120.200 -0.032 0.000 2.345 147 E HA 0.157 4.508 4.350 0.002 0.000 0.259 147 E C 0.145 176.680 176.600 -0.108 0.000 1.117 147 E CA -0.541 55.827 56.400 -0.053 0.000 0.913 147 E CB 0.610 30.276 29.700 -0.057 0.000 1.057 147 E HN 0.134 nan 8.360 nan 0.000 0.432 148 N N 0.942 119.559 118.700 -0.138 0.000 1.156 148 N HA -0.279 4.462 4.740 0.002 0.000 0.125 148 N C 0.304 175.703 175.510 -0.186 0.000 0.726 148 N CA 2.012 54.902 53.050 -0.268 0.000 0.887 148 N CB -1.044 37.087 38.487 -0.592 0.000 1.163 148 N HN 0.761 nan 8.380 nan 0.000 0.564 149 H N -0.111 118.992 119.070 0.054 0.000 2.577 149 H HA 0.515 5.072 4.556 0.002 0.000 0.306 149 H C 1.506 176.906 175.328 0.120 0.000 1.109 149 H CA 0.295 56.401 56.048 0.097 0.000 1.063 149 H CB -0.694 29.132 29.762 0.106 0.000 1.535 149 H HN 0.638 nan 8.280 nan 0.000 0.532 150 G N 1.326 110.162 108.800 0.060 0.000 2.440 150 G HA2 -0.220 3.741 3.960 0.002 0.000 0.218 150 G HA3 -0.220 3.741 3.960 0.002 0.000 0.218 150 G C 1.622 176.564 174.900 0.070 0.000 1.154 150 G CA 0.205 45.333 45.100 0.047 0.000 0.767 150 G HN 0.388 nan 8.290 nan 0.000 0.552 151 L N -0.881 120.400 121.223 0.098 0.000 2.012 151 L HA -0.140 4.201 4.340 0.002 0.000 0.210 151 L C 2.601 179.547 176.870 0.126 0.000 1.073 151 L CA 1.683 56.586 54.840 0.105 0.000 0.748 151 L CB -0.445 41.695 42.059 0.134 0.000 0.891 151 L HN 0.379 nan 8.230 nan 0.000 0.431 152 Y N 0.653 120.999 120.300 0.076 0.000 2.097 152 Y HA -0.279 4.272 4.550 0.002 0.000 0.282 152 Y C 2.342 178.272 175.900 0.050 0.000 1.152 152 Y CA 1.647 59.785 58.100 0.065 0.000 1.136 152 Y CB -0.381 38.122 38.460 0.072 0.000 0.975 152 Y HN 0.008 nan 8.280 nan 0.000 0.498 153 L N -0.132 121.037 121.223 -0.091 0.000 2.042 153 L HA -0.240 4.101 4.340 0.002 0.000 0.210 153 L C 2.821 179.596 176.870 -0.159 0.000 1.076 153 L CA 1.262 55.995 54.840 -0.179 0.000 0.749 153 L CB -1.174 40.888 42.059 0.005 0.000 0.893 153 L HN 0.372 nan 8.230 nan 0.000 0.432 154 A N -0.021 122.736 122.820 -0.105 0.000 1.902 154 A HA -0.288 4.033 4.320 0.002 0.000 0.217 154 A C 1.973 179.489 177.584 -0.113 0.000 1.181 154 A CA 2.175 54.143 52.037 -0.115 0.000 0.623 154 A CB -0.676 18.254 19.000 -0.117 0.000 0.818 154 A HN 0.421 nan 8.150 nan 0.000 0.443 155 D N -1.197 119.137 120.400 -0.111 0.000 2.144 155 D HA -0.144 4.497 4.640 0.002 0.000 0.199 155 D C 2.153 178.362 176.300 -0.152 0.000 0.984 155 D CA 1.263 55.202 54.000 -0.101 0.000 0.834 155 D CB -0.018 40.765 40.800 -0.030 0.000 0.955 155 D HN 0.327 nan 8.370 nan 0.000 0.465 156 Q N -0.852 118.792 119.800 -0.261 0.000 2.119 156 Q HA -0.169 4.172 4.340 0.002 0.000 0.201 156 Q C 1.948 177.851 176.000 -0.161 0.000 0.972 156 Q CA 0.834 56.481 55.803 -0.260 0.000 0.847 156 Q CB -0.588 27.877 28.738 -0.455 0.000 0.903 156 Q HN 0.528 nan 8.270 nan 0.000 0.433 157 Y N 1.230 121.383 120.300 -0.245 0.000 2.114 157 Y HA -0.239 4.312 4.550 0.002 0.000 0.284 157 Y C 2.232 177.982 175.900 -0.249 0.000 1.143 157 Y CA 1.408 59.373 58.100 -0.225 0.000 1.135 157 Y CB -0.256 38.063 38.460 -0.236 0.000 0.980 157 Y HN -0.150 nan 8.280 nan 0.000 0.499 158 V N 0.895 120.656 119.914 -0.255 0.000 2.343 158 V HA -0.324 3.797 4.120 0.002 0.000 0.247 158 V C 2.419 178.353 176.094 -0.268 0.000 1.051 158 V CA 2.283 64.342 62.300 -0.401 0.000 1.036 158 V CB -0.768 30.819 31.823 -0.392 0.000 0.654 158 V HN 0.352 nan 8.190 nan 0.000 0.451 159 K N 0.353 120.656 120.400 -0.162 0.000 2.044 159 K HA -0.205 4.116 4.320 0.002 0.000 0.210 159 K C 2.191 178.729 176.600 -0.103 0.000 1.049 159 K CA 1.873 58.111 56.287 -0.082 0.000 0.927 159 K CB -0.711 31.749 32.500 -0.066 0.000 0.713 159 K HN 0.505 nan 8.250 nan 0.000 0.443 160 G N 1.251 109.940 108.800 -0.184 0.000 2.442 160 G HA2 -0.241 3.720 3.960 0.002 0.000 0.219 160 G HA3 -0.241 3.720 3.960 0.002 0.000 0.219 160 G C 1.498 176.276 174.900 -0.203 0.000 1.141 160 G CA 1.077 46.061 45.100 -0.193 0.000 0.763 160 G HN 0.295 nan 8.290 nan 0.000 0.554 161 I N 1.261 121.650 120.570 -0.301 0.000 2.202 161 I HA -0.154 4.017 4.170 0.002 0.000 0.242 161 I C 3.332 179.452 176.117 0.005 0.000 1.091 161 I CA 0.886 62.056 61.300 -0.216 0.000 1.368 161 I CB -0.343 37.438 38.000 -0.365 0.000 1.058 161 I HN 0.247 nan 8.210 nan 0.000 0.410 162 A N 1.139 124.022 122.820 0.104 0.000 1.873 162 A HA -0.285 4.036 4.320 0.002 0.000 0.218 162 A C 2.314 179.948 177.584 0.082 0.000 1.193 162 A CA 2.096 54.247 52.037 0.189 0.000 0.629 162 A CB -0.601 18.523 19.000 0.208 0.000 0.826 162 A HN 0.338 nan 8.150 nan 0.000 0.447 163 K N 0.077 120.497 120.400 0.034 0.000 2.097 163 K HA -0.113 4.209 4.320 0.002 0.000 0.206 163 K C 2.366 178.972 176.600 0.009 0.000 1.049 163 K CA 1.549 57.847 56.287 0.019 0.000 0.933 163 K CB -0.181 32.319 32.500 -0.000 0.000 0.717 163 K HN 0.689 nan 8.250 nan 0.000 0.442 164 S N 0.662 116.357 115.700 -0.009 0.000 2.428 164 S HA -0.060 4.411 4.470 0.002 0.000 0.230 164 S C 1.781 176.386 174.600 0.009 0.000 1.014 164 S CA 0.496 58.689 58.200 -0.011 0.000 0.957 164 S CB -0.060 63.116 63.200 -0.039 0.000 0.784 164 S HN 0.214 nan 8.310 nan 0.000 0.499 165 R N 0.987 121.503 120.500 0.027 0.000 2.275 165 R HA 0.262 4.603 4.340 0.002 0.000 0.199 165 R C 0.674 176.996 176.300 0.037 0.000 0.989 165 R CA 0.256 56.379 56.100 0.039 0.000 1.016 165 R CB 0.068 30.404 30.300 0.060 0.000 0.918 165 R HN 0.426 nan 8.270 nan 0.000 0.473 166 K N 0.000 120.421 120.400 0.035 0.000 2.780 166 K HA 0.000 4.321 4.320 0.002 0.000 0.191 166 K CA 0.000 56.308 56.287 0.036 0.000 0.838 166 K CB 0.000 32.524 32.500 0.039 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543