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 2wbc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDDLVDAEGN LVENGGTYYL LPHIWAHGGG IETAKTGNEP cPLTVVRSPN DATA SEQUENCE EVSKGEPIRI SSQFLSLFIP RGSLVALGFA NPPScAASPW WTVVDSPQGP DATA SEQUENCE AVKLSQQKLP EKDILVFKFE KVSHSNIHVY KLLYcQHDEE DVKcDQYIGI DATA SEQUENCE HRDRNGNRRL VVTEENPLEL VLLKAKSETA SSH 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.004 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 0.001 0.000 0.688 2 D N 1.113 121.518 120.400 0.008 0.000 3.278 2 D HA -0.327 nan 4.640 nan 0.000 0.233 2 D C -1.697 174.613 176.300 0.016 0.000 1.149 2 D CA 1.215 55.229 54.000 0.023 0.000 0.957 2 D CB -0.074 40.750 40.800 0.039 0.000 0.913 2 D HN 0.064 8.437 8.370 0.005 0.000 0.409 3 D N -1.530 118.861 120.400 -0.015 0.000 2.384 3 D HA 0.657 nan 4.640 nan 0.000 0.250 3 D C -0.441 175.814 176.300 -0.075 0.000 1.029 3 D CA -1.102 52.877 54.000 -0.034 0.000 0.990 3 D CB 2.165 42.926 40.800 -0.064 0.000 1.175 3 D HN -0.248 8.102 8.370 -0.034 0.000 0.532 4 L N 0.418 121.564 121.223 -0.128 0.000 2.380 4 L HA 0.194 nan 4.340 nan 0.000 0.273 4 L C -0.526 176.196 176.870 -0.245 0.000 1.138 4 L CA 0.187 54.878 54.840 -0.248 0.000 0.832 4 L CB 0.193 42.003 42.059 -0.414 0.000 1.124 4 L HN 0.479 8.650 8.230 -0.098 0.000 0.454 5 V N 3.447 123.234 119.914 -0.212 0.000 2.680 5 V HA 0.439 nan 4.120 nan 0.000 0.309 5 V C -0.968 175.033 176.094 -0.155 0.000 1.052 5 V CA -1.714 60.390 62.300 -0.326 0.000 0.908 5 V CB 2.908 34.208 31.823 -0.872 0.000 1.001 5 V HN 0.471 8.668 8.190 0.010 0.000 0.431 6 D N 2.869 123.203 120.400 -0.110 0.000 2.478 6 D HA 0.269 nan 4.640 nan 0.000 0.269 6 D C 0.865 177.219 176.300 0.090 0.000 1.232 6 D CA -1.951 52.050 54.000 0.002 0.000 1.059 6 D CB 1.331 42.186 40.800 0.092 0.000 1.104 6 D HN 0.619 8.803 8.370 -0.127 0.111 0.566 7 A N -2.543 120.353 122.820 0.127 0.000 2.131 7 A HA -0.211 nan 4.320 nan 0.000 0.220 7 A C 1.310 178.965 177.584 0.118 0.000 1.158 7 A CA 2.589 54.708 52.037 0.136 0.000 0.665 7 A CB -0.059 19.028 19.000 0.145 0.000 0.795 7 A HN 0.016 8.250 8.150 0.140 0.000 0.460 8 E N -2.361 117.899 120.200 0.101 0.000 2.496 8 E HA 0.072 nan 4.350 nan 0.000 0.200 8 E C -0.077 176.560 176.600 0.061 0.000 1.016 8 E CA -1.201 55.245 56.400 0.078 0.000 0.962 8 E CB -0.147 29.594 29.700 0.069 0.000 1.071 8 E HN -0.355 8.273 8.360 0.105 -0.206 0.457 9 G N -0.423 108.422 108.800 0.075 0.000 2.184 9 G HA2 -0.462 nan 3.960 nan 0.000 0.264 9 G HA3 -0.462 nan 3.960 nan 0.000 0.264 9 G C -0.340 174.537 174.900 -0.038 0.000 0.975 9 G CA 0.631 45.761 45.100 0.050 0.000 0.642 9 G HN -0.170 8.120 8.290 0.110 0.066 0.536 10 N N 0.577 119.252 118.700 -0.041 0.000 2.509 10 N HA 0.150 nan 4.740 nan 0.000 0.287 10 N C -0.829 174.589 175.510 -0.152 0.000 1.121 10 N CA -0.860 52.141 53.050 -0.082 0.000 0.977 10 N CB 1.254 39.729 38.487 -0.019 0.000 1.167 10 N HN -0.437 8.080 8.380 -0.001 -0.137 0.476 11 L N 1.157 122.217 121.223 -0.272 0.000 2.455 11 L HA 0.040 nan 4.340 nan 0.000 0.272 11 L C -0.096 176.661 176.870 -0.189 0.000 1.174 11 L CA 0.099 54.705 54.840 -0.389 0.000 0.869 11 L CB 0.521 42.034 42.059 -0.910 0.000 1.130 11 L HN 0.159 8.208 8.230 -0.301 0.000 0.474 12 V N 6.233 126.056 119.914 -0.151 0.000 2.529 12 V HA -0.202 nan 4.120 nan 0.000 0.292 12 V C -0.262 175.944 176.094 0.187 0.000 1.028 12 V CA 0.352 62.603 62.300 -0.082 0.000 1.074 12 V CB -0.586 30.988 31.823 -0.415 0.000 0.958 12 V HN 0.234 8.181 8.190 -0.222 0.110 0.481 13 E N 7.707 128.123 120.200 0.360 0.000 2.373 13 E HA -0.042 nan 4.350 nan 0.000 0.267 13 E C -0.499 176.240 176.600 0.231 0.000 1.032 13 E CA 0.072 56.686 56.400 0.356 0.000 0.889 13 E CB 1.115 30.980 29.700 0.275 0.000 0.984 13 E HN 0.267 8.922 8.360 0.492 0.000 0.425 14 N N 4.339 123.125 118.700 0.142 0.000 2.420 14 N HA -0.161 nan 4.740 nan 0.000 0.262 14 N C 0.629 176.189 175.510 0.084 0.000 1.144 14 N CA 0.423 53.528 53.050 0.092 0.000 0.952 14 N CB -0.259 38.257 38.487 0.049 0.000 1.081 14 N HN 0.355 8.695 8.380 0.101 0.101 0.480 15 G N 5.628 114.493 108.800 0.108 0.000 2.175 15 G HA2 -0.359 nan 3.960 nan 0.000 0.244 15 G HA3 -0.359 nan 3.960 nan 0.000 0.244 15 G C -0.945 174.020 174.900 0.110 0.000 0.982 15 G CA -0.018 45.151 45.100 0.114 0.000 0.641 15 G HN 0.800 9.069 8.290 0.114 0.089 0.527 16 G N -0.275 108.618 108.800 0.155 0.000 2.572 16 G HA2 -0.000 nan 3.960 nan 0.000 0.261 16 G HA3 -0.000 nan 3.960 nan 0.000 0.261 16 G C -2.079 172.856 174.900 0.059 0.000 1.197 16 G CA -0.700 44.465 45.100 0.107 0.000 0.870 16 G HN -0.666 7.588 8.290 0.198 0.156 0.548 17 T N -1.658 112.765 114.554 -0.219 0.000 2.824 17 T HA 0.755 nan 4.350 nan 0.000 0.280 17 T C -0.904 173.399 174.700 -0.661 0.000 0.995 17 T CA -1.904 60.035 62.100 -0.268 0.000 1.009 17 T CB 0.861 69.585 68.868 -0.239 0.000 0.955 17 T HN 0.118 8.183 8.240 -0.292 0.000 0.452 18 Y N 1.925 122.101 120.300 -0.208 0.000 2.609 18 Y HA 0.558 nan 4.550 nan 0.000 0.342 18 Y C -1.385 174.379 175.900 -0.226 0.000 1.058 18 Y CA -1.811 56.170 58.100 -0.200 0.000 1.055 18 Y CB 5.150 43.560 38.460 -0.083 0.000 1.292 18 Y HN 0.935 9.082 8.280 -0.029 0.115 0.476 19 Y N -1.208 119.208 120.300 0.193 0.000 2.330 19 Y HA 0.175 nan 4.550 nan 0.000 0.336 19 Y C -1.208 174.803 175.900 0.186 0.000 1.036 19 Y CA -0.583 57.614 58.100 0.163 0.000 1.125 19 Y CB 1.515 40.048 38.460 0.122 0.000 1.194 19 Y HN 0.865 9.181 8.280 0.260 0.119 0.469 20 L N 3.567 124.995 121.223 0.341 0.000 2.287 20 L HA 0.410 nan 4.340 nan 0.000 0.280 20 L C -0.919 176.114 176.870 0.271 0.000 1.055 20 L CA -0.881 54.127 54.840 0.281 0.000 0.863 20 L CB -0.088 42.142 42.059 0.286 0.000 1.245 20 L HN 0.316 8.763 8.230 0.362 0.000 0.432 21 L N 6.638 128.009 121.223 0.247 0.000 2.352 21 L HA 0.586 nan 4.340 nan 0.000 0.269 21 L C -2.260 174.742 176.870 0.221 0.000 1.034 21 L CA -4.004 50.966 54.840 0.217 0.000 0.806 21 L CB 0.861 43.037 42.059 0.194 0.000 1.244 21 L HN 0.205 8.582 8.230 0.245 0.000 0.447 22 P HA 0.160 nan 4.420 nan 0.000 0.274 22 P C -1.018 176.412 177.300 0.217 0.000 1.237 22 P CA -0.267 62.961 63.100 0.213 0.000 0.793 22 P CB 0.640 32.456 31.700 0.193 0.000 0.977 23 H N 1.592 120.703 119.070 0.068 0.000 2.307 23 H HA -0.245 nan 4.556 nan 0.000 0.303 23 H C -0.269 174.990 175.328 -0.116 0.000 1.073 23 H CA 2.022 58.071 56.048 0.002 0.000 1.338 23 H CB 0.911 30.662 29.762 -0.019 0.000 1.389 23 H HN 0.079 8.521 8.280 0.270 0.000 0.503 24 I N -0.686 119.632 120.570 -0.420 0.000 2.322 24 I HA -0.045 nan 4.170 nan 0.000 0.292 24 I C 1.247 177.156 176.117 -0.346 0.000 1.060 24 I CA -2.007 58.873 61.300 -0.701 0.000 1.309 24 I CB -1.825 35.534 38.000 -1.069 0.000 1.415 24 I HN -0.081 7.987 8.210 -0.237 0.000 0.492 25 W N 7.767 128.944 121.300 -0.205 0.000 2.290 25 W HA -0.454 nan 4.660 nan 0.000 0.323 25 W C 1.423 177.908 176.519 -0.057 0.000 1.260 25 W CA 2.804 60.094 57.345 -0.093 0.000 1.266 25 W CB -1.815 27.603 29.460 -0.070 0.000 1.149 25 W HN 0.377 8.134 8.180 -0.706 0.000 0.482 26 A N -3.149 119.759 122.820 0.146 0.000 2.245 26 A HA -0.177 nan 4.320 nan 0.000 0.217 26 A C 0.776 178.524 177.584 0.272 0.000 1.171 26 A CA 1.975 54.108 52.037 0.161 0.000 0.688 26 A CB -1.382 17.687 19.000 0.115 0.000 0.781 26 A HN 0.032 8.212 8.150 0.054 0.002 0.479 27 H N -3.974 115.140 119.070 0.073 0.000 2.526 27 H HA -0.004 nan 4.556 nan 0.000 0.274 27 H C -0.306 175.065 175.328 0.071 0.000 0.999 27 H CA -0.718 55.367 56.048 0.061 0.000 1.157 27 H CB 0.501 30.296 29.762 0.055 0.000 1.407 27 H HN -0.261 7.894 8.280 0.114 0.194 0.568 28 G N -3.102 105.812 108.800 0.191 0.000 2.316 28 G HA2 -0.258 nan 3.960 nan 0.000 0.349 28 G HA3 -0.258 nan 3.960 nan 0.000 0.349 28 G C -1.825 173.150 174.900 0.124 0.000 1.274 28 G CA -0.675 44.504 45.100 0.132 0.000 1.018 28 G HN -0.739 7.613 8.290 0.190 0.052 0.486 29 G N 0.028 108.889 108.800 0.101 0.000 2.940 29 G HA2 0.676 nan 3.960 nan 0.000 0.164 29 G HA3 0.676 nan 3.960 nan 0.000 0.164 29 G C -1.665 173.307 174.900 0.120 0.000 1.326 29 G CA -1.660 43.495 45.100 0.091 0.000 1.020 29 G HN 0.549 8.774 8.290 0.092 0.120 0.586 30 G N -2.764 106.106 108.800 0.118 0.000 2.516 30 G HA2 0.347 nan 3.960 nan 0.000 0.276 30 G HA3 0.347 nan 3.960 nan 0.000 0.276 30 G C -1.166 173.852 174.900 0.196 0.000 1.390 30 G CA -1.145 44.061 45.100 0.177 0.000 1.050 30 G HN 0.093 8.326 8.290 0.083 0.107 0.519 31 I N -0.889 119.843 120.570 0.269 0.000 2.428 31 I HA 0.606 nan 4.170 nan 0.000 0.296 31 I C -1.012 175.318 176.117 0.356 0.000 0.985 31 I CA -2.224 59.254 61.300 0.297 0.000 1.260 31 I CB -0.204 38.029 38.000 0.388 0.000 1.389 31 I HN 0.218 8.615 8.210 0.312 0.000 0.484 32 E N 2.823 123.185 120.200 0.270 0.000 2.394 32 E HA 0.467 nan 4.350 nan 0.000 0.266 32 E C -2.233 174.355 176.600 -0.019 0.000 1.065 32 E CA -1.024 55.454 56.400 0.131 0.000 0.885 32 E CB 2.449 32.175 29.700 0.045 0.000 1.659 32 E HN 0.822 9.298 8.360 0.192 0.000 0.462 33 T N -5.882 108.550 114.554 -0.204 0.000 2.950 33 T HA 0.889 nan 4.350 nan 0.000 0.288 33 T C -1.353 173.274 174.700 -0.121 0.000 1.035 33 T CA -2.673 59.305 62.100 -0.203 0.000 1.028 33 T CB 1.864 70.527 68.868 -0.341 0.000 1.109 33 T HN 0.053 8.157 8.240 -0.227 0.000 0.514 34 A N 0.269 123.032 122.820 -0.095 0.000 2.587 34 A HA 0.451 nan 4.320 nan 0.000 0.293 34 A C -2.400 175.149 177.584 -0.059 0.000 1.087 34 A CA -1.396 50.601 52.037 -0.067 0.000 0.692 34 A CB 3.181 22.150 19.000 -0.051 0.000 1.291 34 A HN 0.499 8.592 8.150 -0.096 0.000 0.407 35 K N 0.154 120.526 120.400 -0.047 0.000 2.211 35 K HA 0.428 nan 4.320 nan 0.000 0.275 35 K C -1.094 175.489 176.600 -0.029 0.000 1.024 35 K CA -0.738 55.527 56.287 -0.036 0.000 0.887 35 K CB 0.894 33.374 32.500 -0.033 0.000 1.084 35 K HN 0.170 8.394 8.250 -0.045 0.000 0.463 36 T N 7.936 122.476 114.554 -0.023 0.000 2.894 36 T HA 0.269 nan 4.350 nan 0.000 0.309 36 T C -0.822 173.871 174.700 -0.011 0.000 1.208 36 T CA -0.193 61.896 62.100 -0.018 0.000 1.016 36 T CB 3.035 71.891 68.868 -0.020 0.000 1.192 36 T HN 0.170 8.655 8.240 -0.021 -0.258 0.491 37 G N 5.121 113.916 108.800 -0.008 0.000 2.583 37 G HA2 -0.490 nan 3.960 nan 0.000 0.292 37 G HA3 -0.490 nan 3.960 nan 0.000 0.292 37 G C -0.344 174.553 174.900 -0.004 0.000 1.203 37 G CA 2.119 47.216 45.100 -0.004 0.000 0.987 37 G HN 0.300 8.584 8.290 -0.009 0.000 0.554 38 N N 3.922 122.620 118.700 -0.002 0.000 2.383 38 N HA -0.001 nan 4.740 nan 0.000 0.192 38 N C -0.246 175.262 175.510 -0.003 0.000 1.141 38 N CA -0.344 52.705 53.050 -0.002 0.000 0.851 38 N CB 0.323 38.810 38.487 -0.000 0.000 0.976 38 N HN 0.270 8.650 8.380 -0.001 0.000 0.465 39 E N 1.427 121.624 120.200 -0.005 0.000 2.502 39 E HA -0.113 nan 4.350 nan 0.000 0.261 39 E C -1.074 175.522 176.600 -0.008 0.000 0.974 39 E CA -0.244 56.152 56.400 -0.006 0.000 0.936 39 E CB 0.300 29.994 29.700 -0.010 0.000 0.926 39 E HN -0.591 7.679 8.360 -0.006 0.086 0.459 40 P HA -0.039 nan 4.420 nan 0.000 0.227 40 P C -1.844 175.449 177.300 -0.012 0.000 1.161 40 P CA 0.662 63.758 63.100 -0.007 0.000 0.788 40 P CB 0.525 32.224 31.700 -0.003 0.000 0.822 41 c N -5.504 113.086 118.600 -0.016 0.000 3.293 41 c HA 0.386 nan 4.570 nan 0.000 0.362 41 c C -2.979 171.091 174.090 -0.034 0.000 1.539 41 c CA -2.933 53.381 56.329 -0.026 0.000 1.201 41 c CB 0.620 43.114 42.510 -0.025 0.000 1.770 41 c HN -0.579 7.611 8.230 -0.014 0.031 0.440 42 P HA 0.028 nan 4.420 nan 0.000 0.268 42 P C -1.756 175.500 177.300 -0.073 0.000 1.282 42 P CA 0.764 63.822 63.100 -0.071 0.000 0.880 42 P CB -0.312 31.328 31.700 -0.100 0.000 0.971 43 L N 3.662 124.857 121.223 -0.047 0.000 2.966 43 L HA 0.298 nan 4.340 nan 0.000 0.262 43 L C -0.637 176.217 176.870 -0.027 0.000 1.165 43 L CA -0.265 54.560 54.840 -0.024 0.000 0.978 43 L CB 1.424 43.483 42.059 -0.000 0.000 1.337 43 L HN -0.046 8.382 8.230 -0.041 -0.223 0.563 44 T N -0.882 113.643 114.554 -0.047 0.000 2.799 44 T HA 0.303 nan 4.350 nan 0.000 0.286 44 T C -1.166 173.483 174.700 -0.085 0.000 0.973 44 T CA -1.660 60.406 62.100 -0.056 0.000 1.035 44 T CB 1.622 70.465 68.868 -0.042 0.000 0.932 44 T HN -0.059 8.149 8.240 -0.053 0.000 0.469 45 V N 7.743 127.575 119.914 -0.136 0.000 2.488 45 V HA 0.661 nan 4.120 nan 0.000 0.277 45 V C -0.988 175.019 176.094 -0.144 0.000 1.046 45 V CA 0.548 62.730 62.300 -0.197 0.000 0.986 45 V CB -0.467 30.997 31.823 -0.598 0.000 0.989 45 V HN -0.085 8.018 8.190 -0.145 0.000 0.475 46 V N 2.501 122.373 119.914 -0.071 0.000 3.078 46 V HA 0.903 nan 4.120 nan 0.000 0.311 46 V C -2.441 173.662 176.094 0.015 0.000 1.138 46 V CA -2.896 59.383 62.300 -0.034 0.000 1.007 46 V CB 4.060 35.866 31.823 -0.028 0.000 1.045 46 V HN 1.036 9.207 8.190 -0.032 0.000 0.432 47 R N 1.411 121.931 120.500 0.032 0.000 2.308 47 R HA 0.449 nan 4.340 nan 0.000 0.305 47 R C -0.917 175.419 176.300 0.059 0.000 1.053 47 R CA -1.241 54.902 56.100 0.072 0.000 0.957 47 R CB 1.700 32.051 30.300 0.084 0.000 1.022 47 R HN 0.552 8.833 8.270 0.018 0.000 0.461 48 S N 4.358 120.102 115.700 0.074 0.000 2.533 48 S HA 0.143 nan 4.470 nan 0.000 0.282 48 S C 0.034 174.666 174.600 0.052 0.000 1.304 48 S CA -2.905 55.327 58.200 0.054 0.000 1.063 48 S CB 0.833 64.069 63.200 0.059 0.000 0.881 48 S HN 0.688 8.950 8.310 0.098 0.107 0.493 49 P HA 0.069 nan 4.420 nan 0.000 0.249 49 P C -1.188 176.135 177.300 0.039 0.000 1.229 49 P CA -0.120 63.002 63.100 0.036 0.000 0.788 49 P CB -0.042 31.669 31.700 0.018 0.000 1.072 50 N N 1.514 120.236 118.700 0.036 0.000 2.501 50 N HA 0.209 nan 4.740 nan 0.000 0.245 50 N C 0.231 175.760 175.510 0.032 0.000 0.974 50 N CA -0.356 52.711 53.050 0.028 0.000 0.941 50 N CB 1.348 39.843 38.487 0.015 0.000 1.122 50 N HN -0.707 7.612 8.380 0.036 0.083 0.507 51 E N 4.067 124.290 120.200 0.039 0.000 2.233 51 E HA -0.345 nan 4.350 nan 0.000 0.199 51 E C 0.743 177.343 176.600 -0.000 0.000 1.004 51 E CA 2.390 58.813 56.400 0.040 0.000 0.819 51 E CB -0.351 29.379 29.700 0.051 0.000 0.738 51 E HN 0.634 9.020 8.360 0.043 0.000 0.478 52 V N -7.218 112.687 119.914 -0.015 0.000 2.667 52 V HA -0.066 nan 4.120 nan 0.000 0.252 52 V C 0.505 176.567 176.094 -0.053 0.000 1.065 52 V CA 0.582 62.857 62.300 -0.042 0.000 1.083 52 V CB -0.391 31.408 31.823 -0.039 0.000 0.692 52 V HN -0.486 7.659 8.190 -0.005 0.042 0.468 53 S N 1.160 116.842 115.700 -0.030 0.000 2.523 53 S HA 0.030 nan 4.470 nan 0.000 0.275 53 S C 0.846 175.418 174.600 -0.047 0.000 1.281 53 S CA -0.219 57.959 58.200 -0.037 0.000 1.050 53 S CB 0.919 64.116 63.200 -0.004 0.000 0.937 53 S HN -0.326 7.950 8.310 -0.011 0.027 0.492 54 K N 7.102 127.425 120.400 -0.129 0.000 2.444 54 K HA -0.043 nan 4.320 nan 0.000 0.193 54 K C 0.244 176.855 176.600 0.019 0.000 1.024 54 K CA -0.317 55.847 56.287 -0.206 0.000 1.077 54 K CB 0.144 32.194 32.500 -0.750 0.000 0.833 54 K HN 0.545 8.701 8.250 -0.156 0.000 0.517 55 G N -0.116 108.732 108.800 0.081 0.000 2.598 55 G HA2 -0.483 nan 3.960 nan 0.000 0.244 55 G HA3 -0.483 nan 3.960 nan 0.000 0.244 55 G C -1.143 173.936 174.900 0.298 0.000 1.302 55 G CA -0.253 44.962 45.100 0.192 0.000 0.903 55 G HN -0.406 7.837 8.290 0.025 0.062 0.575 56 E N 0.817 121.233 120.200 0.360 0.000 2.277 56 E HA 0.356 nan 4.350 nan 0.000 0.274 56 E C -1.912 174.915 176.600 0.378 0.000 1.022 56 E CA -2.523 54.101 56.400 0.374 0.000 0.853 56 E CB 0.677 30.631 29.700 0.423 0.000 1.086 56 E HN 0.266 8.749 8.360 0.385 0.108 0.397 57 P HA 0.144 nan 4.420 nan 0.000 0.271 57 P C -1.359 175.954 177.300 0.021 0.000 1.216 57 P CA 0.158 63.192 63.100 -0.111 0.000 0.776 57 P CB 0.452 32.038 31.700 -0.191 0.000 0.881 58 I N 1.990 122.531 120.570 -0.048 0.000 2.498 58 I HA 0.451 nan 4.170 nan 0.000 0.290 58 I C -1.661 174.414 176.117 -0.070 0.000 1.032 58 I CA -1.481 59.768 61.300 -0.085 0.000 1.073 58 I CB 4.001 41.929 38.000 -0.121 0.000 1.251 58 I HN 0.899 8.999 8.210 -0.108 0.045 0.426 59 R N 7.639 128.076 120.500 -0.105 0.000 2.265 59 R HA 0.476 nan 4.340 nan 0.000 0.314 59 R C -1.469 174.866 176.300 0.058 0.000 1.053 59 R CA -0.401 55.695 56.100 -0.006 0.000 0.931 59 R CB 1.223 31.494 30.300 -0.048 0.000 1.024 59 R HN 0.747 8.907 8.270 -0.185 0.000 0.457 60 I N 8.443 129.087 120.570 0.123 0.000 2.330 60 I HA 0.343 nan 4.170 nan 0.000 0.289 60 I C -1.685 174.498 176.117 0.110 0.000 1.001 60 I CA -0.378 60.974 61.300 0.088 0.000 1.193 60 I CB 0.946 38.964 38.000 0.031 0.000 1.345 60 I HN 0.634 8.950 8.210 0.178 0.000 0.461 61 S N 8.100 123.853 115.700 0.088 0.000 2.532 61 S HA 0.621 nan 4.470 nan 0.000 0.299 61 S C -1.624 172.924 174.600 -0.088 0.000 1.105 61 S CA -1.051 57.156 58.200 0.012 0.000 1.018 61 S CB 2.318 65.502 63.200 -0.027 0.000 1.021 61 S HN 0.332 8.693 8.310 0.085 0.000 0.483 62 S N 3.831 119.480 115.700 -0.084 0.000 2.718 62 S HA 0.664 nan 4.470 nan 0.000 0.300 62 S C 0.658 175.086 174.600 -0.287 0.000 1.117 62 S CA -1.685 56.415 58.200 -0.166 0.000 1.002 62 S CB 2.135 65.290 63.200 -0.075 0.000 1.092 62 S HN 0.447 9.055 8.310 -0.038 -0.320 0.542 63 Q N -1.134 118.351 119.800 -0.525 0.000 2.364 63 Q HA -0.070 nan 4.340 nan 0.000 0.207 63 Q C 0.638 176.276 176.000 -0.604 0.000 0.970 63 Q CA 1.706 57.132 55.803 -0.629 0.000 0.888 63 Q CB 0.114 28.392 28.738 -0.766 0.000 0.951 63 Q HN 0.041 7.971 8.270 -0.567 0.000 0.469 64 F N -1.307 118.615 119.950 -0.046 0.000 2.450 64 F HA 0.172 nan 4.527 nan 0.000 0.328 64 F C -0.330 175.445 175.800 -0.041 0.000 1.068 64 F CA -2.080 55.896 58.000 -0.040 0.000 1.007 64 F CB 1.618 40.599 39.000 -0.032 0.000 1.251 64 F HN -0.654 7.269 8.300 -0.539 0.054 0.492 65 L N 2.575 123.901 121.223 0.171 0.000 2.389 65 L HA 0.123 nan 4.340 nan 0.000 0.265 65 L C -0.398 176.503 176.870 0.051 0.000 1.167 65 L CA -0.029 54.851 54.840 0.066 0.000 1.045 65 L CB -0.996 41.084 42.059 0.035 0.000 1.351 65 L HN 0.215 8.570 8.230 0.210 0.000 0.419 66 S N 1.621 117.348 115.700 0.044 0.000 2.546 66 S HA 0.209 nan 4.470 nan 0.000 0.274 66 S C -0.295 174.245 174.600 -0.101 0.000 1.121 66 S CA -1.911 56.281 58.200 -0.014 0.000 0.887 66 S CB 1.872 65.106 63.200 0.058 0.000 1.094 66 S HN -0.419 7.905 8.310 0.057 0.020 0.474 67 L N 2.363 123.411 121.223 -0.292 0.000 2.217 67 L HA -0.040 nan 4.340 nan 0.000 0.211 67 L C -0.737 175.799 176.870 -0.558 0.000 1.107 67 L CA 1.586 56.096 54.840 -0.551 0.000 0.783 67 L CB 0.196 41.673 42.059 -0.971 0.000 0.919 67 L HN 0.379 8.433 8.230 -0.293 0.000 0.442 68 F N -4.238 115.728 119.950 0.027 0.000 2.631 68 F HA 0.482 nan 4.527 nan 0.000 0.328 68 F C -1.340 174.475 175.800 0.026 0.000 1.067 68 F CA -2.310 55.699 58.000 0.015 0.000 0.969 68 F CB 3.458 42.455 39.000 -0.004 0.000 1.332 68 F HN -0.946 7.220 8.300 -0.175 0.030 0.490 69 I N 0.532 121.235 120.570 0.221 0.000 2.354 69 I HA 0.396 nan 4.170 nan 0.000 0.286 69 I C -2.187 173.986 176.117 0.092 0.000 1.007 69 I CA -3.580 57.801 61.300 0.134 0.000 1.167 69 I CB 1.402 39.437 38.000 0.058 0.000 1.320 69 I HN -0.036 8.303 8.210 0.216 0.000 0.458 70 P HA 0.255 nan 4.420 nan 0.000 0.278 70 P C -1.011 176.334 177.300 0.076 0.000 1.238 70 P CA -1.154 61.990 63.100 0.072 0.000 0.794 70 P CB 0.563 32.292 31.700 0.049 0.000 0.955 71 R N 2.620 123.154 120.500 0.057 0.000 2.643 71 R HA -0.359 nan 4.340 nan 0.000 0.270 71 R C 1.019 177.366 176.300 0.078 0.000 1.061 71 R CA 1.711 57.856 56.100 0.075 0.000 1.107 71 R CB 0.412 30.774 30.300 0.102 0.000 0.999 71 R HN 0.557 8.737 8.270 0.047 0.118 0.460 72 G N 2.431 111.277 108.800 0.078 0.000 2.213 72 G HA2 -0.365 nan 3.960 nan 0.000 0.236 72 G HA3 -0.365 nan 3.960 nan 0.000 0.236 72 G C -1.073 173.879 174.900 0.087 0.000 0.991 72 G CA -0.145 44.993 45.100 0.065 0.000 0.629 72 G HN 0.701 9.039 8.290 0.081 0.000 0.517 73 S N 1.465 117.241 115.700 0.127 0.000 2.525 73 S HA 0.172 nan 4.470 nan 0.000 0.278 73 S C -0.496 174.115 174.600 0.018 0.000 1.234 73 S CA -0.303 57.994 58.200 0.162 0.000 1.058 73 S CB 1.199 64.591 63.200 0.321 0.000 0.983 73 S HN -0.664 7.633 8.310 0.120 0.085 0.495 74 L N 4.896 126.072 121.223 -0.080 0.000 2.439 74 L HA 0.300 nan 4.340 nan 0.000 0.269 74 L C -1.188 175.608 176.870 -0.123 0.000 1.179 74 L CA 0.600 55.369 54.840 -0.118 0.000 0.828 74 L CB 0.706 42.659 42.059 -0.177 0.000 1.106 74 L HN -0.450 7.950 8.230 -0.110 -0.236 0.467 75 V N -3.429 116.445 119.914 -0.066 0.000 3.001 75 V HA 0.900 nan 4.120 nan 0.000 0.314 75 V C -2.115 173.981 176.094 0.002 0.000 1.099 75 V CA -3.285 58.984 62.300 -0.051 0.000 0.989 75 V CB 3.737 35.559 31.823 -0.003 0.000 1.040 75 V HN 0.716 8.774 8.190 -0.037 0.110 0.434 76 A N 0.378 123.155 122.820 -0.072 0.000 2.337 76 A HA 0.884 nan 4.320 nan 0.000 0.329 76 A C -2.174 175.444 177.584 0.056 0.000 1.146 76 A CA -2.093 49.913 52.037 -0.051 0.000 0.800 76 A CB 2.376 21.055 19.000 -0.535 0.000 1.220 76 A HN 0.687 8.765 8.150 -0.120 0.000 0.472 77 L N 1.329 122.575 121.223 0.038 0.000 2.365 77 L HA 0.827 nan 4.340 nan 0.000 0.273 77 L C -1.091 175.521 176.870 -0.430 0.000 1.000 77 L CA -1.444 53.112 54.840 -0.474 0.000 0.819 77 L CB 3.138 44.330 42.059 -1.446 0.000 1.284 77 L HN 0.550 8.902 8.230 0.202 0.000 0.418 78 G N -0.878 107.607 108.800 -0.525 0.000 2.733 78 G HA2 0.587 nan 3.960 nan 0.000 0.297 78 G HA3 0.587 nan 3.960 nan 0.000 0.297 78 G C -2.327 172.303 174.900 -0.450 0.000 1.422 78 G CA -0.315 44.458 45.100 -0.545 0.000 0.942 78 G HN -0.145 7.869 8.290 -0.461 0.000 0.510 79 F N 1.698 121.620 119.950 -0.047 0.000 2.471 79 F HA -0.082 nan 4.527 nan 0.000 0.353 79 F C 0.259 175.983 175.800 -0.126 0.000 1.113 79 F CA 0.548 58.552 58.000 0.006 0.000 1.262 79 F CB 0.519 39.576 39.000 0.095 0.000 1.146 79 F HN -0.123 8.259 8.300 0.136 0.000 0.578 80 A N 3.912 126.786 122.820 0.091 0.000 2.014 80 A HA -0.199 nan 4.320 nan 0.000 0.218 80 A C -0.162 177.430 177.584 0.013 0.000 1.163 80 A CA 1.651 53.683 52.037 -0.009 0.000 0.652 80 A CB 0.352 19.338 19.000 -0.023 0.000 0.808 80 A HN 0.405 8.646 8.150 0.151 0.000 0.449 81 N N -1.906 116.837 118.700 0.071 0.000 2.762 81 N HA 0.340 nan 4.740 nan 0.000 0.252 81 N C -3.189 172.326 175.510 0.008 0.000 1.269 81 N CA -2.299 50.766 53.050 0.025 0.000 0.799 81 N CB 1.680 40.176 38.487 0.014 0.000 1.173 81 N HN -0.006 8.437 8.380 0.155 0.030 0.516 82 P HA 0.104 nan 4.420 nan 0.000 0.272 82 P C -2.324 174.940 177.300 -0.060 0.000 1.230 82 P CA -1.423 61.673 63.100 -0.008 0.000 0.788 82 P CB 0.013 31.725 31.700 0.020 0.000 0.949 83 P HA 0.055 nan 4.420 nan 0.000 0.276 83 P C -0.765 176.513 177.300 -0.037 0.000 1.235 83 P CA -0.184 62.869 63.100 -0.078 0.000 0.772 83 P CB 0.594 32.237 31.700 -0.095 0.000 0.871 84 S N 3.909 119.590 115.700 -0.030 0.000 2.437 84 S HA -0.066 nan 4.470 nan 0.000 0.304 84 S C -0.258 174.335 174.600 -0.012 0.000 1.167 84 S CA 1.342 59.532 58.200 -0.016 0.000 1.106 84 S CB -0.305 62.887 63.200 -0.015 0.000 1.099 84 S HN 0.243 8.531 8.310 -0.036 0.000 0.524 85 c N 3.227 121.825 118.600 -0.003 0.000 5.982 85 c HA -0.101 nan 4.570 nan 0.000 0.234 85 c C -1.165 172.933 174.090 0.014 0.000 1.312 85 c CA 0.225 56.555 56.329 0.003 0.000 1.415 85 c CB -0.553 41.954 42.510 -0.004 0.000 2.038 85 c HN 0.022 8.252 8.230 0.001 0.000 0.615 86 A N 1.996 124.826 122.820 0.017 0.000 2.328 86 A HA 0.169 nan 4.320 nan 0.000 0.284 86 A C -0.939 176.671 177.584 0.044 0.000 1.160 86 A CA -0.156 51.905 52.037 0.040 0.000 0.818 86 A CB 1.061 20.091 19.000 0.050 0.000 1.087 86 A HN -0.323 7.831 8.150 0.007 0.000 0.504 87 A N 2.831 125.687 122.820 0.060 0.000 1.898 87 A HA -0.079 nan 4.320 nan 0.000 0.216 87 A C -0.025 177.602 177.584 0.072 0.000 1.181 87 A CA 1.804 53.879 52.037 0.063 0.000 0.620 87 A CB 0.660 19.703 19.000 0.073 0.000 0.819 87 A HN 0.732 8.810 8.150 0.069 0.113 0.442 88 S N -5.376 110.379 115.700 0.092 0.000 2.661 88 S HA 0.472 nan 4.470 nan 0.000 0.285 88 S C -2.098 172.495 174.600 -0.011 0.000 1.138 88 S CA -2.946 55.298 58.200 0.072 0.000 0.855 88 S CB 0.934 64.280 63.200 0.243 0.000 1.136 88 S HN -0.647 7.729 8.310 0.110 0.000 0.484 89 P HA 0.104 nan 4.420 nan 0.000 0.241 89 P C -0.975 176.221 177.300 -0.173 0.000 1.191 89 P CA 0.406 63.356 63.100 -0.249 0.000 0.771 89 P CB 0.473 31.886 31.700 -0.480 0.000 0.929 90 W N -1.761 119.656 121.300 0.195 0.000 2.216 90 W HA -0.166 nan 4.660 nan 0.000 0.326 90 W C -0.694 176.043 176.519 0.363 0.000 1.319 90 W CA -0.668 56.794 57.345 0.194 0.000 1.213 90 W CB 0.091 29.625 29.460 0.122 0.000 1.171 90 W HN -0.624 7.325 8.180 -0.270 0.069 0.557 91 W N 2.827 124.337 121.300 0.351 0.000 2.184 91 W HA 0.142 nan 4.660 nan 0.000 0.338 91 W C -0.237 176.514 176.519 0.387 0.000 1.257 91 W CA -1.947 55.581 57.345 0.305 0.000 1.243 91 W CB 0.211 29.799 29.460 0.213 0.000 1.122 91 W HN 0.494 8.927 8.180 0.595 0.104 0.585 92 T N -0.350 114.514 114.554 0.516 0.000 2.889 92 T HA 0.426 nan 4.350 nan 0.000 0.315 92 T C -2.399 172.426 174.700 0.208 0.000 1.291 92 T CA -0.518 61.773 62.100 0.317 0.000 1.028 92 T CB 3.551 72.546 68.868 0.210 0.000 1.235 92 T HN 0.660 9.157 8.240 0.427 0.000 0.491 93 V N 5.176 125.132 119.914 0.069 0.000 2.333 93 V HA 0.644 nan 4.120 nan 0.000 0.274 93 V C -0.629 175.420 176.094 -0.075 0.000 1.028 93 V CA -0.351 61.894 62.300 -0.090 0.000 0.851 93 V CB -0.211 31.311 31.823 -0.503 0.000 1.000 93 V HN 0.555 8.778 8.190 0.055 0.000 0.456 94 V N 8.326 128.214 119.914 -0.043 0.000 2.483 94 V HA 0.286 nan 4.120 nan 0.000 0.295 94 V C -0.377 175.693 176.094 -0.040 0.000 1.035 94 V CA -1.602 60.684 62.300 -0.024 0.000 0.896 94 V CB 1.841 33.666 31.823 0.002 0.000 0.986 94 V HN 0.994 9.077 8.190 -0.031 0.089 0.447 95 D N 6.555 126.937 120.400 -0.029 0.000 2.357 95 D HA 0.206 nan 4.640 nan 0.000 0.242 95 D C -1.315 174.975 176.300 -0.016 0.000 1.153 95 D CA 0.659 54.643 54.000 -0.027 0.000 0.918 95 D CB 0.977 41.768 40.800 -0.015 0.000 1.181 95 D HN 0.227 8.586 8.370 -0.018 0.000 0.435 96 S N -1.497 114.194 115.700 -0.015 0.000 2.661 96 S HA 0.184 nan 4.470 nan 0.000 0.268 96 S C -1.113 173.481 174.600 -0.009 0.000 1.162 96 S CA -1.423 56.773 58.200 -0.008 0.000 0.817 96 S CB 0.921 64.119 63.200 -0.004 0.000 1.141 96 S HN -0.173 8.125 8.310 -0.019 0.000 0.477 97 P HA -0.065 nan 4.420 nan 0.000 0.216 97 P C 0.190 177.482 177.300 -0.015 0.000 1.153 97 P CA 2.016 65.112 63.100 -0.007 0.000 0.848 97 P CB 0.144 31.843 31.700 -0.002 0.000 0.787 98 Q N -2.215 117.575 119.800 -0.016 0.000 2.437 98 Q HA -0.096 nan 4.340 nan 0.000 0.210 98 Q C 0.231 176.196 176.000 -0.057 0.000 0.972 98 Q CA -0.159 55.621 55.803 -0.039 0.000 0.903 98 Q CB 0.474 29.197 28.738 -0.026 0.000 0.967 98 Q HN 0.349 8.615 8.270 -0.007 0.000 0.486 99 G N -1.740 107.037 108.800 -0.038 0.000 2.343 99 G HA2 -0.139 nan 3.960 nan 0.000 0.465 99 G HA3 -0.139 nan 3.960 nan 0.000 0.465 99 G C -3.286 171.589 174.900 -0.042 0.000 1.282 99 G CA -0.866 44.210 45.100 -0.040 0.000 0.996 99 G HN -0.833 7.281 8.290 -0.027 0.160 0.521 100 P HA 0.192 nan 4.420 nan 0.000 0.271 100 P C -2.052 175.194 177.300 -0.090 0.000 1.220 100 P CA 0.036 63.077 63.100 -0.099 0.000 0.768 100 P CB -0.029 31.572 31.700 -0.164 0.000 0.848 101 A N 3.775 126.548 122.820 -0.079 0.000 2.386 101 A HA 0.725 nan 4.320 nan 0.000 0.311 101 A C -1.826 175.736 177.584 -0.037 0.000 1.068 101 A CA -1.598 50.413 52.037 -0.042 0.000 0.743 101 A CB 3.299 22.291 19.000 -0.015 0.000 1.258 101 A HN 0.747 8.735 8.150 -0.082 0.113 0.429 102 V N 2.369 122.274 119.914 -0.015 0.000 2.530 102 V HA 0.537 nan 4.120 nan 0.000 0.282 102 V C -0.975 175.099 176.094 -0.035 0.000 1.048 102 V CA -0.060 62.252 62.300 0.019 0.000 0.997 102 V CB -0.661 31.172 31.823 0.015 0.000 0.987 102 V HN -0.056 8.124 8.190 -0.016 0.000 0.477 103 K N 2.652 123.066 120.400 0.022 0.000 2.735 103 K HA 0.658 nan 4.320 nan 0.000 0.295 103 K C -1.880 174.786 176.600 0.109 0.000 1.052 103 K CA -0.848 55.444 56.287 0.008 0.000 0.853 103 K CB 2.751 35.255 32.500 0.005 0.000 1.535 103 K HN 0.845 9.053 8.250 0.111 0.109 0.383 104 L N -1.204 120.087 121.223 0.114 0.000 2.490 104 L HA 0.351 nan 4.340 nan 0.000 0.245 104 L C -0.556 176.388 176.870 0.124 0.000 1.185 104 L CA -0.580 54.364 54.840 0.174 0.000 0.813 104 L CB 0.760 42.917 42.059 0.164 0.000 1.233 104 L HN 0.219 8.383 8.230 0.066 0.106 0.489 105 S N -2.701 113.074 115.700 0.126 0.000 2.570 105 S HA 0.238 nan 4.470 nan 0.000 0.286 105 S C -0.180 174.464 174.600 0.074 0.000 1.099 105 S CA -1.786 56.470 58.200 0.092 0.000 0.913 105 S CB 2.505 65.767 63.200 0.103 0.000 1.085 105 S HN 0.161 8.561 8.310 0.150 0.000 0.480 106 Q N 2.786 122.618 119.800 0.053 0.000 2.331 106 Q HA -0.114 nan 4.340 nan 0.000 0.203 106 Q C -0.615 175.411 176.000 0.044 0.000 0.944 106 Q CA 1.545 57.372 55.803 0.041 0.000 0.892 106 Q CB 0.488 29.243 28.738 0.028 0.000 0.983 106 Q HN 0.616 8.914 8.270 0.048 0.000 0.482 107 Q N -2.317 117.513 119.800 0.050 0.000 2.293 107 Q HA 0.093 nan 4.340 nan 0.000 0.261 107 Q C -0.785 175.255 176.000 0.067 0.000 0.960 107 Q CA -1.441 54.392 55.803 0.050 0.000 0.882 107 Q CB 1.193 29.954 28.738 0.039 0.000 1.275 107 Q HN -0.842 7.424 8.270 0.054 0.036 0.445 108 K N 5.305 125.746 120.400 0.069 0.000 2.466 108 K HA -0.197 nan 4.320 nan 0.000 0.278 108 K C -1.032 175.617 176.600 0.082 0.000 1.048 108 K CA 0.704 57.045 56.287 0.090 0.000 1.088 108 K CB -0.003 32.545 32.500 0.080 0.000 0.884 108 K HN 0.267 8.552 8.250 0.057 0.000 0.478 109 L N 7.504 128.791 121.223 0.106 0.000 2.375 109 L HA 0.426 nan 4.340 nan 0.000 0.268 109 L C -0.838 176.058 176.870 0.043 0.000 1.058 109 L CA -2.942 51.942 54.840 0.074 0.000 0.803 109 L CB -0.206 41.908 42.059 0.090 0.000 1.212 109 L HN 0.233 8.552 8.230 0.148 0.000 0.451 110 P HA 0.116 nan 4.420 nan 0.000 0.274 110 P C -0.240 177.017 177.300 -0.072 0.000 1.231 110 P CA -0.999 62.080 63.100 -0.035 0.000 0.790 110 P CB 1.046 32.718 31.700 -0.047 0.000 0.951 111 E N 2.426 122.567 120.200 -0.099 0.000 2.153 111 E HA -0.289 nan 4.350 nan 0.000 0.194 111 E C 1.750 178.256 176.600 -0.155 0.000 0.988 111 E CA 4.059 60.373 56.400 -0.143 0.000 0.811 111 E CB -0.486 29.129 29.700 -0.141 0.000 0.746 111 E HN 0.439 8.749 8.360 -0.083 0.000 0.466 112 K N -3.159 117.127 120.400 -0.190 0.000 2.362 112 K HA -0.146 nan 4.320 nan 0.000 0.200 112 K C 0.303 176.667 176.600 -0.394 0.000 1.046 112 K CA 2.299 58.348 56.287 -0.397 0.000 0.952 112 K CB -0.769 31.415 32.500 -0.527 0.000 0.753 112 K HN 0.028 8.167 8.250 -0.160 0.015 0.466 113 D N -1.474 118.806 120.400 -0.201 0.000 2.354 113 D HA 0.139 nan 4.640 nan 0.000 0.209 113 D C 0.373 176.644 176.300 -0.049 0.000 1.015 113 D CA 1.446 55.378 54.000 -0.112 0.000 0.867 113 D CB 1.061 41.831 40.800 -0.050 0.000 0.933 113 D HN -0.321 7.800 8.370 -0.158 0.154 0.520 114 I N -4.878 115.655 120.570 -0.062 0.000 3.616 114 I HA 0.271 nan 4.170 nan 0.000 0.296 114 I C 0.224 176.299 176.117 -0.069 0.000 1.226 114 I CA 1.536 62.833 61.300 -0.005 0.000 1.394 114 I CB 1.519 39.503 38.000 -0.026 0.000 1.171 114 I HN -0.720 7.312 8.210 -0.108 0.114 0.442 115 L N 3.149 124.296 121.223 -0.125 0.000 2.437 115 L HA -0.030 nan 4.340 nan 0.000 0.243 115 L C -0.173 176.637 176.870 -0.099 0.000 1.346 115 L CA 0.770 55.542 54.840 -0.114 0.000 1.233 115 L CB -0.954 41.036 42.059 -0.116 0.000 1.436 115 L HN -0.135 8.014 8.230 -0.136 0.000 0.416 116 V N -4.593 115.159 119.914 -0.269 0.000 3.253 116 V HA 0.372 nan 4.120 nan 0.000 0.320 116 V C -1.149 174.554 176.094 -0.652 0.000 1.442 116 V CA -1.521 60.502 62.300 -0.462 0.000 1.097 116 V CB 0.716 32.271 31.823 -0.446 0.000 1.008 116 V HN 0.088 8.059 8.190 -0.278 0.052 0.463 117 F N 0.734 120.634 119.950 -0.083 0.000 2.598 117 F HA 0.859 nan 4.527 nan 0.000 0.327 117 F C -1.868 173.796 175.800 -0.227 0.000 1.057 117 F CA -2.146 55.767 58.000 -0.146 0.000 0.957 117 F CB 4.015 42.903 39.000 -0.186 0.000 1.278 117 F HN -0.730 7.513 8.300 -0.094 0.000 0.484 118 K N -0.905 119.452 120.400 -0.072 0.000 2.570 118 K HA 0.359 nan 4.320 nan 0.000 0.256 118 K C -2.190 174.299 176.600 -0.185 0.000 0.939 118 K CA -0.108 56.106 56.287 -0.121 0.000 0.833 118 K CB 4.160 36.614 32.500 -0.076 0.000 1.318 118 K HN -0.001 8.224 8.250 -0.041 0.000 0.433 119 F N 3.905 123.845 119.950 -0.016 0.000 2.394 119 F HA 0.449 nan 4.527 nan 0.000 0.340 119 F C -1.324 174.530 175.800 0.091 0.000 1.105 119 F CA -0.185 57.806 58.000 -0.014 0.000 1.124 119 F CB 1.492 40.308 39.000 -0.307 0.000 1.145 119 F HN 0.687 9.026 8.300 0.066 0.000 0.505 120 E N 2.123 122.580 120.200 0.429 0.000 2.218 120 E HA 0.349 nan 4.350 nan 0.000 0.263 120 E C -1.454 175.427 176.600 0.469 0.000 0.879 120 E CA -2.272 54.348 56.400 0.366 0.000 0.762 120 E CB 3.261 33.122 29.700 0.268 0.000 1.166 120 E HN 0.450 9.103 8.360 0.489 0.000 0.415 121 K N 2.199 122.841 120.400 0.404 0.000 2.355 121 K HA 0.064 nan 4.320 nan 0.000 0.270 121 K C -0.403 176.201 176.600 0.007 0.000 1.003 121 K CA -0.056 56.290 56.287 0.098 0.000 0.957 121 K CB 0.209 32.719 32.500 0.016 0.000 0.939 121 K HN 0.240 8.706 8.250 0.361 0.000 0.482 122 V N 3.169 123.001 119.914 -0.137 0.000 2.530 122 V HA 0.028 nan 4.120 nan 0.000 0.282 122 V C 0.840 176.877 176.094 -0.096 0.000 1.048 122 V CA 0.311 62.553 62.300 -0.097 0.000 0.997 122 V CB -0.577 31.144 31.823 -0.171 0.000 0.987 122 V HN 0.306 8.216 8.190 -0.315 0.091 0.477 123 S N 8.066 123.752 115.700 -0.024 0.000 2.398 123 S HA -0.287 nan 4.470 nan 0.000 0.220 123 S C 0.868 175.484 174.600 0.027 0.000 1.038 123 S CA 2.285 60.492 58.200 0.012 0.000 1.080 123 S CB 0.128 63.356 63.200 0.046 0.000 1.039 123 S HN 0.313 8.622 8.310 -0.001 0.000 0.419 124 H N 3.136 122.161 119.070 -0.075 0.000 3.014 124 H HA 0.183 nan 4.556 nan 0.000 0.266 124 H C -1.430 173.840 175.328 -0.095 0.000 1.455 124 H CA -0.235 55.771 56.048 -0.070 0.000 1.402 124 H CB -1.009 28.728 29.762 -0.042 0.000 1.626 124 H HN -0.101 8.256 8.280 0.129 0.000 0.520 125 S N 3.126 118.696 115.700 -0.216 0.000 2.543 125 S HA 0.134 nan 4.470 nan 0.000 0.274 125 S C -0.322 174.138 174.600 -0.233 0.000 1.149 125 S CA -0.203 57.867 58.200 -0.216 0.000 0.866 125 S CB 1.392 64.434 63.200 -0.264 0.000 1.111 125 S HN -0.290 7.880 8.310 -0.232 0.000 0.457 126 N N 3.560 122.148 118.700 -0.186 0.000 2.333 126 N HA 0.132 nan 4.740 nan 0.000 0.178 126 N C -0.017 175.363 175.510 -0.216 0.000 1.018 126 N CA 1.048 53.994 53.050 -0.174 0.000 0.882 126 N CB 0.356 38.776 38.487 -0.110 0.000 0.984 126 N HN 0.237 8.533 8.380 -0.140 0.000 0.434 127 I N -3.886 116.558 120.570 -0.210 0.000 3.205 127 I HA 0.275 nan 4.170 nan 0.000 0.310 127 I C -1.567 174.304 176.117 -0.410 0.000 1.089 127 I CA -2.365 58.788 61.300 -0.246 0.000 1.023 127 I CB 1.951 39.916 38.000 -0.057 0.000 1.269 127 I HN -0.925 7.184 8.210 -0.168 0.000 0.512 128 H N 1.240 120.219 119.070 -0.152 0.000 2.846 128 H HA 0.109 nan 4.556 nan 0.000 0.278 128 H C -0.896 174.193 175.328 -0.398 0.000 1.117 128 H CA 0.720 56.579 56.048 -0.314 0.000 1.406 128 H CB -0.990 28.658 29.762 -0.191 0.000 1.445 128 H HN 0.261 8.526 8.280 -0.026 0.000 0.469 129 V N 3.838 123.457 119.914 -0.492 0.000 2.628 129 V HA 0.482 nan 4.120 nan 0.000 0.306 129 V C -1.690 174.088 176.094 -0.526 0.000 1.045 129 V CA -1.342 60.736 62.300 -0.369 0.000 0.905 129 V CB 2.378 33.952 31.823 -0.416 0.000 0.997 129 V HN 0.107 7.969 8.190 -0.547 0.000 0.436 130 Y N 3.124 123.459 120.300 0.058 0.000 2.576 130 Y HA 0.630 nan 4.550 nan 0.000 0.346 130 Y C -1.346 174.697 175.900 0.239 0.000 1.018 130 Y CA -1.988 56.209 58.100 0.162 0.000 1.050 130 Y CB 4.456 43.050 38.460 0.223 0.000 1.280 130 Y HN 0.806 9.183 8.280 0.162 0.000 0.474 131 K N -1.001 119.679 120.400 0.467 0.000 2.208 131 K HA 0.682 nan 4.320 nan 0.000 0.247 131 K C -2.057 174.800 176.600 0.428 0.000 0.953 131 K CA -1.741 54.797 56.287 0.418 0.000 0.837 131 K CB 3.516 36.278 32.500 0.436 0.000 1.131 131 K HN 0.631 9.075 8.250 0.502 0.107 0.431 132 L N 2.320 123.752 121.223 0.350 0.000 2.298 132 L HA 0.614 nan 4.340 nan 0.000 0.284 132 L C -2.057 174.909 176.870 0.159 0.000 1.013 132 L CA -1.129 53.793 54.840 0.137 0.000 0.824 132 L CB 1.445 43.554 42.059 0.083 0.000 1.221 132 L HN 0.435 8.902 8.230 0.395 0.000 0.418 133 L N 6.018 127.243 121.223 0.002 0.000 2.343 133 L HA 0.485 nan 4.340 nan 0.000 0.275 133 L C -1.826 175.087 176.870 0.072 0.000 1.056 133 L CA -1.377 53.392 54.840 -0.120 0.000 0.804 133 L CB 2.030 43.930 42.059 -0.264 0.000 1.203 133 L HN 0.812 9.014 8.230 -0.047 0.000 0.440 134 Y N 3.359 123.631 120.300 -0.048 0.000 2.341 134 Y HA 0.374 nan 4.550 nan 0.000 0.337 134 Y C -2.034 173.795 175.900 -0.118 0.000 1.014 134 Y CA -1.873 56.195 58.100 -0.054 0.000 1.111 134 Y CB 2.358 40.816 38.460 -0.004 0.000 1.194 134 Y HN 0.053 8.254 8.280 0.054 0.111 0.462 135 c N 8.771 126.841 118.600 -0.882 0.000 2.271 135 c HA 0.290 nan 4.570 nan 0.000 0.323 135 c C -0.823 172.758 174.090 -0.849 0.000 1.245 135 c CA -1.877 54.040 56.329 -0.687 0.000 1.548 135 c CB 0.029 42.292 42.510 -0.412 0.000 2.214 135 c HN 0.844 8.438 8.230 -0.885 0.104 0.477 136 Q N 5.601 125.046 119.800 -0.592 0.000 2.318 136 Q HA -0.281 nan 4.340 nan 0.000 0.270 136 Q C -0.312 175.592 176.000 -0.160 0.000 1.237 136 Q CA 0.662 56.273 55.803 -0.320 0.000 0.937 136 Q CB -0.810 27.856 28.738 -0.119 0.000 1.375 136 Q HN 0.455 8.457 8.270 -0.445 0.000 0.452 137 H N 5.746 124.652 119.070 -0.272 0.000 2.512 137 H HA 0.139 nan 4.556 nan 0.000 0.276 137 H C -0.684 174.580 175.328 -0.107 0.000 1.126 137 H CA -1.717 54.220 56.048 -0.186 0.000 1.060 137 H CB 0.139 29.766 29.762 -0.225 0.000 1.646 137 H HN 0.087 8.269 8.280 -0.164 0.000 0.571 138 D N 0.053 120.455 120.400 0.004 0.000 2.414 138 D HA -0.054 nan 4.640 nan 0.000 0.237 138 D C 1.206 177.498 176.300 -0.013 0.000 0.975 138 D CA 1.418 55.397 54.000 -0.036 0.000 0.917 138 D CB 0.271 41.070 40.800 -0.001 0.000 1.061 138 D HN 0.021 8.329 8.370 0.013 0.070 0.480 139 E N 1.536 121.740 120.200 0.007 0.000 1.852 139 E HA -0.060 nan 4.350 nan 0.000 0.276 139 E C -0.909 175.700 176.600 0.015 0.000 1.163 139 E CA -0.381 56.022 56.400 0.006 0.000 1.117 139 E CB -0.600 29.103 29.700 0.006 0.000 1.124 139 E HN -0.271 8.097 8.360 0.012 0.000 0.458 140 E N 4.251 124.463 120.200 0.020 0.000 1.651 140 E HA -0.508 nan 4.350 nan 0.000 0.209 140 E C -1.533 175.088 176.600 0.036 0.000 1.313 140 E CA 1.312 57.732 56.400 0.035 0.000 0.660 140 E CB -0.627 29.081 29.700 0.014 0.000 0.983 140 E HN -0.061 8.262 8.360 0.005 0.040 0.283 141 D N -0.788 119.654 120.400 0.070 0.000 3.102 141 D HA -0.104 nan 4.640 nan 0.000 0.309 141 D C -2.711 173.558 176.300 -0.052 0.000 1.198 141 D CA -0.038 53.956 54.000 -0.010 0.000 0.701 141 D CB 1.601 42.383 40.800 -0.029 0.000 1.301 141 D HN -0.139 8.332 8.370 0.168 0.000 0.470 142 V N -0.659 119.163 119.914 -0.154 0.000 2.697 142 V HA 0.172 nan 4.120 nan 0.000 0.300 142 V C -2.103 173.886 176.094 -0.175 0.000 1.115 142 V CA -0.679 61.490 62.300 -0.220 0.000 0.912 142 V CB 1.795 33.355 31.823 -0.439 0.000 1.024 142 V HN 0.101 8.211 8.190 -0.134 0.000 0.431 143 K N 8.295 128.597 120.400 -0.164 0.000 2.507 143 K HA 0.379 nan 4.320 nan 0.000 0.252 143 K C -1.745 174.753 176.600 -0.171 0.000 0.943 143 K CA -1.624 54.582 56.287 -0.135 0.000 0.808 143 K CB 2.941 35.388 32.500 -0.089 0.000 1.142 143 K HN -0.050 8.094 8.250 -0.176 0.000 0.426 144 c N 4.244 122.745 118.600 -0.165 0.000 2.168 144 c HA 0.316 nan 4.570 nan 0.000 0.333 144 c C -0.055 173.941 174.090 -0.156 0.000 1.106 144 c CA -1.501 54.713 56.329 -0.191 0.000 1.574 144 c CB -1.536 40.861 42.510 -0.189 0.000 2.055 144 c HN 0.692 8.838 8.230 -0.140 0.000 0.473 145 D N 3.160 123.486 120.400 -0.124 0.000 2.527 145 D HA 0.107 nan 4.640 nan 0.000 0.224 145 D C -0.088 176.186 176.300 -0.042 0.000 1.217 145 D CA -0.445 53.510 54.000 -0.075 0.000 0.819 145 D CB 0.764 41.551 40.800 -0.023 0.000 1.061 145 D HN -0.127 8.373 8.370 -0.118 -0.200 0.515 146 Q N -1.996 117.765 119.800 -0.066 0.000 2.348 146 Q HA 0.494 nan 4.340 nan 0.000 0.271 146 Q C -1.254 174.720 176.000 -0.044 0.000 1.067 146 Q CA -1.164 54.672 55.803 0.055 0.000 0.839 146 Q CB 4.002 32.852 28.738 0.187 0.000 1.354 146 Q HN -0.827 7.318 8.270 -0.113 0.057 0.447 147 Y N -0.649 119.736 120.300 0.141 0.000 2.598 147 Y HA 0.647 nan 4.550 nan 0.000 0.340 147 Y C -1.037 174.955 175.900 0.154 0.000 1.038 147 Y CA -1.286 56.901 58.100 0.146 0.000 1.100 147 Y CB 3.816 42.344 38.460 0.114 0.000 1.281 147 Y HN -0.073 8.406 8.280 0.332 0.000 0.488 148 I N 0.829 121.621 120.570 0.370 0.000 2.339 148 I HA 0.498 nan 4.170 nan 0.000 0.290 148 I C -0.824 175.431 176.117 0.230 0.000 0.994 148 I CA -1.981 59.477 61.300 0.264 0.000 1.191 148 I CB -0.365 37.795 38.000 0.265 0.000 1.343 148 I HN 0.241 8.709 8.210 0.429 0.000 0.458 149 G N 5.753 114.654 108.800 0.169 0.000 3.015 149 G HA2 0.686 nan 3.960 nan 0.000 0.281 149 G HA3 0.686 nan 3.960 nan 0.000 0.281 149 G C -2.786 172.181 174.900 0.112 0.000 1.386 149 G CA -1.709 43.470 45.100 0.131 0.000 0.959 149 G HN 0.956 9.336 8.290 0.152 0.000 0.522 150 I N -4.512 116.115 120.570 0.096 0.000 2.577 150 I HA 0.801 nan 4.170 nan 0.000 0.305 150 I C -1.594 174.601 176.117 0.130 0.000 0.986 150 I CA -1.934 59.419 61.300 0.088 0.000 1.189 150 I CB 2.548 40.582 38.000 0.057 0.000 1.355 150 I HN 0.046 8.307 8.210 0.085 0.000 0.476 151 H N 5.861 124.936 119.070 0.008 0.000 3.108 151 H HA 0.272 nan 4.556 nan 0.000 0.329 151 H C -2.038 173.289 175.328 -0.002 0.000 0.978 151 H CA -1.354 54.695 56.048 0.002 0.000 1.413 151 H CB 2.427 32.191 29.762 0.002 0.000 1.670 151 H HN 0.537 8.876 8.280 0.099 0.000 0.512 152 R N 6.808 127.095 120.500 -0.354 0.000 2.347 152 R HA 0.031 nan 4.340 nan 0.000 0.304 152 R C -0.524 175.457 176.300 -0.531 0.000 1.072 152 R CA 0.315 56.216 56.100 -0.331 0.000 0.980 152 R CB 0.574 30.781 30.300 -0.155 0.000 0.986 152 R HN 0.418 8.602 8.270 -0.142 0.000 0.448 153 D N 4.813 124.996 120.400 -0.361 0.000 2.539 153 D HA 0.200 nan 4.640 nan 0.000 0.276 153 D C 0.864 177.088 176.300 -0.127 0.000 1.206 153 D CA -1.563 52.281 54.000 -0.260 0.000 1.081 153 D CB 0.919 41.623 40.800 -0.160 0.000 1.142 153 D HN 0.248 8.355 8.370 -0.257 0.108 0.595 154 R N -0.878 119.580 120.500 -0.069 0.000 2.096 154 R HA -0.335 nan 4.340 nan 0.000 0.240 154 R C 1.025 177.302 176.300 -0.038 0.000 1.139 154 R CA 2.740 58.817 56.100 -0.038 0.000 0.952 154 R CB -0.599 29.690 30.300 -0.019 0.000 0.854 154 R HN 0.462 8.698 8.270 -0.056 0.000 0.436 155 N N -0.800 117.875 118.700 -0.041 0.000 2.521 155 N HA -0.019 nan 4.740 nan 0.000 0.188 155 N C 0.442 175.928 175.510 -0.039 0.000 1.146 155 N CA 0.178 53.207 53.050 -0.034 0.000 0.893 155 N CB 0.040 38.508 38.487 -0.031 0.000 0.975 155 N HN -0.401 8.062 8.380 -0.045 -0.110 0.451 156 G N -2.499 106.268 108.800 -0.054 0.000 2.175 156 G HA2 -0.454 nan 3.960 nan 0.000 0.244 156 G HA3 -0.454 nan 3.960 nan 0.000 0.244 156 G C -0.755 174.109 174.900 -0.060 0.000 0.982 156 G CA -0.152 44.915 45.100 -0.054 0.000 0.641 156 G HN 0.054 8.143 8.290 -0.065 0.162 0.527 157 N N 2.115 120.774 118.700 -0.069 0.000 2.452 157 N HA -0.191 nan 4.740 nan 0.000 0.266 157 N C -0.426 175.035 175.510 -0.083 0.000 1.209 157 N CA 0.614 53.625 53.050 -0.064 0.000 0.929 157 N CB 0.164 38.615 38.487 -0.060 0.000 1.063 157 N HN -0.100 8.426 8.380 -0.069 -0.188 0.472 158 R N 3.532 124.001 120.500 -0.052 0.000 2.608 158 R HA 0.084 nan 4.340 nan 0.000 0.277 158 R C -0.905 175.378 176.300 -0.028 0.000 1.341 158 R CA -0.847 55.228 56.100 -0.042 0.000 1.199 158 R CB -1.198 29.097 30.300 -0.009 0.000 1.156 158 R HN 0.528 8.778 8.270 -0.034 0.000 0.558 159 R N 1.875 122.350 120.500 -0.041 0.000 2.357 159 R HA 0.388 nan 4.340 nan 0.000 0.296 159 R C -0.938 175.370 176.300 0.014 0.000 1.052 159 R CA -1.420 54.668 56.100 -0.020 0.000 0.988 159 R CB 0.757 31.047 30.300 -0.016 0.000 1.025 159 R HN -0.073 8.131 8.270 -0.081 0.018 0.469 160 L N 3.860 125.073 121.223 -0.017 0.000 2.410 160 L HA 0.357 nan 4.340 nan 0.000 0.273 160 L C -1.643 175.239 176.870 0.021 0.000 1.144 160 L CA 1.027 55.867 54.840 -0.000 0.000 0.863 160 L CB -0.574 41.440 42.059 -0.075 0.000 1.140 160 L HN 0.039 8.236 8.230 -0.056 0.000 0.463 161 V N 5.858 125.809 119.914 0.061 0.000 3.216 161 V HA 0.571 nan 4.120 nan 0.000 0.302 161 V C -2.076 174.056 176.094 0.064 0.000 1.286 161 V CA -1.563 60.767 62.300 0.049 0.000 1.048 161 V CB 5.218 37.081 31.823 0.067 0.000 1.081 161 V HN 0.747 8.987 8.190 0.083 0.000 0.442 162 V N 4.703 124.632 119.914 0.024 0.000 2.614 162 V HA 0.450 nan 4.120 nan 0.000 0.291 162 V C -0.460 175.673 176.094 0.065 0.000 1.049 162 V CA 0.735 63.068 62.300 0.056 0.000 1.038 162 V CB -0.809 31.011 31.823 -0.006 0.000 0.980 162 V HN 0.036 8.214 8.190 -0.020 0.000 0.481 163 T N 3.440 118.061 114.554 0.112 0.000 2.887 163 T HA 0.414 nan 4.350 nan 0.000 0.292 163 T C -0.638 174.125 174.700 0.104 0.000 1.087 163 T CA -1.983 60.168 62.100 0.085 0.000 1.009 163 T CB 3.069 71.981 68.868 0.075 0.000 1.203 163 T HN 0.241 8.583 8.240 0.168 0.000 0.518 164 E N 0.972 121.211 120.200 0.064 0.000 1.998 164 E HA -0.032 nan 4.350 nan 0.000 0.257 164 E C -0.749 175.877 176.600 0.043 0.000 1.038 164 E CA -0.317 56.120 56.400 0.061 0.000 0.869 164 E CB -0.937 28.783 29.700 0.034 0.000 1.135 164 E HN 0.297 8.680 8.360 0.038 0.000 0.430 165 E N 1.576 121.806 120.200 0.049 0.000 2.273 165 E HA -0.400 nan 4.350 nan 0.000 0.177 165 E C -1.170 175.405 176.600 -0.041 0.000 1.511 165 E CA 0.801 57.184 56.400 -0.028 0.000 0.675 165 E CB -1.781 27.905 29.700 -0.023 0.000 1.094 165 E HN 0.429 8.853 8.360 0.106 0.000 0.348 166 N N -0.096 118.581 118.700 -0.038 0.000 2.651 166 N HA 0.228 nan 4.740 nan 0.000 0.277 166 N C -2.873 172.627 175.510 -0.017 0.000 1.787 166 N CA -2.007 51.032 53.050 -0.017 0.000 0.818 166 N CB 0.630 39.127 38.487 0.017 0.000 1.316 166 N HN -0.222 8.141 8.380 -0.029 0.000 0.503 167 P HA 0.066 nan 4.420 nan 0.000 0.271 167 P C -1.142 176.180 177.300 0.037 0.000 1.216 167 P CA -0.345 62.703 63.100 -0.085 0.000 0.771 167 P CB 0.624 32.082 31.700 -0.404 0.000 0.864 168 L N 0.619 121.914 121.223 0.121 0.000 2.399 168 L HA 0.360 nan 4.340 nan 0.000 0.266 168 L C -1.227 175.757 176.870 0.190 0.000 1.114 168 L CA -1.506 53.430 54.840 0.160 0.000 0.804 168 L CB 0.897 43.060 42.059 0.174 0.000 1.146 168 L HN -0.241 8.082 8.230 0.154 0.000 0.451 169 E N -0.785 119.539 120.200 0.207 0.000 2.212 169 E HA 0.710 nan 4.350 nan 0.000 0.268 169 E C -1.108 175.635 176.600 0.239 0.000 0.902 169 E CA -1.321 55.202 56.400 0.205 0.000 0.779 169 E CB 2.764 32.555 29.700 0.152 0.000 1.172 169 E HN 0.002 8.495 8.360 0.222 0.000 0.409 170 L N 0.214 121.592 121.223 0.257 0.000 2.354 170 L HA 0.819 nan 4.340 nan 0.000 0.264 170 L C -1.547 175.457 176.870 0.224 0.000 1.008 170 L CA -1.197 53.802 54.840 0.266 0.000 0.819 170 L CB 3.862 46.120 42.059 0.332 0.000 1.339 170 L HN 0.715 8.997 8.230 0.267 0.108 0.420 171 V N 1.185 121.221 119.914 0.204 0.000 2.531 171 V HA 0.400 nan 4.120 nan 0.000 0.301 171 V C -1.426 174.765 176.094 0.162 0.000 1.034 171 V CA -0.900 61.505 62.300 0.175 0.000 0.865 171 V CB 2.572 34.505 31.823 0.184 0.000 0.995 171 V HN 0.613 8.933 8.190 0.217 0.000 0.424 172 L N 6.650 127.931 121.223 0.097 0.000 2.312 172 L HA 0.468 nan 4.340 nan 0.000 0.287 172 L C -0.981 176.018 176.870 0.216 0.000 1.091 172 L CA -0.971 53.901 54.840 0.054 0.000 0.846 172 L CB -1.292 40.593 42.059 -0.290 0.000 1.219 172 L HN 0.493 8.781 8.230 0.096 0.000 0.439 173 L N 5.871 127.284 121.223 0.317 0.000 2.255 173 L HA 0.298 nan 4.340 nan 0.000 0.289 173 L C -1.489 175.595 176.870 0.356 0.000 1.046 173 L CA -1.263 53.776 54.840 0.332 0.000 0.816 173 L CB 1.600 43.843 42.059 0.306 0.000 1.197 173 L HN 0.623 9.042 8.230 0.314 0.000 0.427 174 K N 6.818 127.375 120.400 0.261 0.000 2.530 174 K HA -0.269 nan 4.320 nan 0.000 0.280 174 K C -1.125 175.389 176.600 -0.143 0.000 1.004 174 K CA 0.840 57.034 56.287 -0.156 0.000 1.071 174 K CB 0.229 32.672 32.500 -0.096 0.000 0.876 174 K HN 0.349 8.777 8.250 0.297 0.000 0.487 175 A N 6.470 129.031 122.820 -0.432 0.000 2.295 175 A HA 0.166 nan 4.320 nan 0.000 0.318 175 A C -1.662 175.800 177.584 -0.202 0.000 1.134 175 A CA -0.222 51.578 52.037 -0.394 0.000 0.827 175 A CB 0.892 19.338 19.000 -0.922 0.000 1.136 175 A HN 0.414 8.046 8.150 -0.702 0.097 0.493 176 K N -0.103 120.269 120.400 -0.046 0.000 1.032 176 K HA -0.066 nan 4.320 nan 0.000 1.058 176 K C -1.201 175.415 176.600 0.027 0.000 0.527 176 K CA 0.367 56.641 56.287 -0.021 0.000 0.772 176 K CB -1.212 31.251 32.500 -0.061 0.000 3.528 176 K HN 0.422 8.715 8.250 0.071 0.000 0.104 177 S N 0.940 116.673 115.700 0.055 0.000 2.802 177 S HA -0.100 nan 4.470 nan 0.000 0.272 177 S C -1.223 173.408 174.600 0.051 0.000 0.788 177 S CA -0.044 58.183 58.200 0.045 0.000 1.016 177 S CB 0.541 63.763 63.200 0.036 0.000 1.278 177 S HN -0.032 8.321 8.310 0.071 0.000 0.494 178 E N 0.600 120.815 120.200 0.025 0.000 8.480 178 E HA -0.246 nan 4.350 nan 0.000 0.161 178 E C -1.406 175.198 176.600 0.006 0.000 1.461 178 E CA 1.058 57.464 56.400 0.010 0.000 2.546 178 E CB 0.031 29.729 29.700 -0.002 0.000 1.386 178 E HN 0.215 8.586 8.360 0.019 0.000 0.425 179 T N -2.102 112.445 114.554 -0.012 0.000 2.588 179 T HA 0.081 nan 4.350 nan 0.000 0.244 179 T C -2.045 172.638 174.700 -0.029 0.000 2.034 179 T CA -0.270 61.817 62.100 -0.021 0.000 0.976 179 T CB 0.495 69.357 68.868 -0.010 0.000 2.274 179 T HN -0.160 8.071 8.240 -0.016 0.000 0.417 180 A N 0.669 123.468 122.820 -0.036 0.000 2.973 180 A HA 1.071 nan 4.320 nan 0.000 0.267 180 A C -1.640 175.910 177.584 -0.057 0.000 1.210 180 A CA -0.051 51.958 52.037 -0.047 0.000 0.749 180 A CB 1.743 20.713 19.000 -0.049 0.000 1.373 180 A HN 1.106 9.236 8.150 -0.034 0.000 0.585 181 S N -1.750 113.901 115.700 -0.081 0.000 2.595 181 S HA 0.430 nan 4.470 nan 0.000 0.270 181 S C -1.015 173.499 174.600 -0.144 0.000 1.145 181 S CA -0.827 57.313 58.200 -0.100 0.000 0.825 181 S CB 1.324 64.458 63.200 -0.110 0.000 1.107 181 S HN 0.266 8.523 8.310 -0.089 0.000 0.461 182 S N 0.785 116.406 115.700 -0.132 0.000 3.145 182 S HA 0.410 nan 4.470 nan 0.000 0.174 182 S C -0.361 174.079 174.600 -0.267 0.000 0.981 182 S CA 0.384 58.514 58.200 -0.117 0.000 1.620 182 S CB -0.113 63.072 63.200 -0.026 0.000 0.569 182 S HN 0.578 8.829 8.310 -0.098 0.000 0.523 183 H N 0.000 119.066 119.070 -0.006 0.000 2.539 183 H HA 0.000 nan 4.556 nan 0.000 0.296 183 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 183 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 183 H HN 0.000 8.307 8.280 0.045 0.000 0.496