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 1mbc_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.038 176.094 -0.094 0.000 1.182 1 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 L N 3.338 124.436 121.223 -0.209 0.000 2.426 2 L HA 0.534 4.874 4.340 0.001 0.000 0.271 2 L C 1.194 177.956 176.870 -0.180 0.000 1.169 2 L CA 0.897 55.473 54.840 -0.440 0.000 0.836 2 L CB 1.117 42.399 42.059 -1.294 0.000 1.112 2 L HN 1.032 nan 8.230 nan 0.000 0.465 3 S N 0.882 116.494 115.700 -0.147 0.000 2.608 3 S HA 0.110 4.580 4.470 0.001 0.000 0.261 3 S C 0.962 175.619 174.600 0.095 0.000 1.314 3 S CA -0.334 57.862 58.200 -0.007 0.000 0.992 3 S CB 0.780 63.970 63.200 -0.017 0.000 0.935 3 S HN 0.635 nan 8.310 nan 0.000 0.564 4 E N 1.496 121.800 120.200 0.173 0.000 2.150 4 E HA 0.043 4.393 4.350 0.001 0.000 0.193 4 E C 2.057 178.759 176.600 0.169 0.000 0.985 4 E CA 1.577 58.120 56.400 0.238 0.000 0.814 4 E CB -1.132 28.656 29.700 0.145 0.000 0.752 4 E HN 0.842 nan 8.360 nan 0.000 0.466 5 G N 0.709 109.560 108.800 0.084 0.000 2.514 5 G HA2 -0.356 3.604 3.960 0.001 0.000 0.217 5 G HA3 -0.356 3.604 3.960 0.001 0.000 0.217 5 G C 1.413 176.331 174.900 0.030 0.000 1.198 5 G CA 1.128 46.254 45.100 0.043 0.000 0.780 5 G HN 0.392 nan 8.290 nan 0.000 0.565 6 E N -0.332 119.848 120.200 -0.033 0.000 2.077 6 E HA -0.157 4.194 4.350 0.001 0.000 0.193 6 E C 2.266 178.833 176.600 -0.055 0.000 0.989 6 E CA 0.966 57.301 56.400 -0.109 0.000 0.800 6 E CB -0.260 29.286 29.700 -0.258 0.000 0.746 6 E HN 0.739 nan 8.360 nan 0.000 0.452 7 W N 1.682 122.996 121.300 0.023 0.000 2.338 7 W HA -0.196 4.468 4.660 0.007 0.000 0.304 7 W C 2.532 179.080 176.519 0.047 0.000 1.212 7 W CA 0.657 58.020 57.345 0.031 0.000 1.264 7 W CB -0.106 29.370 29.460 0.025 0.000 1.142 7 W HN 0.119 nan 8.180 nan 0.000 0.512 8 Q N -0.326 119.637 119.800 0.271 0.000 2.077 8 Q HA -0.253 4.088 4.340 0.001 0.000 0.206 8 Q C 2.155 178.260 176.000 0.174 0.000 0.989 8 Q CA 1.444 57.353 55.803 0.177 0.000 0.853 8 Q CB -0.657 28.141 28.738 0.101 0.000 0.907 8 Q HN 0.252 nan 8.270 nan 0.000 0.418 9 L N -0.219 121.084 121.223 0.134 0.000 1.994 9 L HA -0.176 4.164 4.340 0.001 0.000 0.208 9 L C 2.386 179.388 176.870 0.219 0.000 1.071 9 L CA 1.344 56.267 54.840 0.139 0.000 0.745 9 L CB -1.293 40.807 42.059 0.067 0.000 0.892 9 L HN 0.064 nan 8.230 nan 0.000 0.431 10 V N -0.377 119.665 119.914 0.213 0.000 2.250 10 V HA -0.330 3.791 4.120 0.001 0.000 0.250 10 V C 2.493 178.764 176.094 0.295 0.000 1.060 10 V CA 1.962 64.418 62.300 0.260 0.000 1.030 10 V CB -0.549 31.432 31.823 0.264 0.000 0.643 10 V HN 0.366 nan 8.190 nan 0.000 0.445 11 L N -1.228 120.168 121.223 0.288 0.000 2.313 11 L HA -0.110 4.230 4.340 0.001 0.000 0.214 11 L C 2.464 179.484 176.870 0.249 0.000 1.119 11 L CA 1.141 56.133 54.840 0.253 0.000 0.809 11 L CB -0.614 41.560 42.059 0.192 0.000 0.933 11 L HN 0.454 nan 8.230 nan 0.000 0.449 12 H N -0.560 118.594 119.070 0.141 0.000 2.299 12 H HA -0.167 4.389 4.556 -0.000 0.000 0.302 12 H C 2.155 177.524 175.328 0.068 0.000 1.078 12 H CA 2.008 58.114 56.048 0.096 0.000 1.323 12 H CB -0.036 29.779 29.762 0.088 0.000 1.381 12 H HN 0.023 nan 8.280 nan 0.000 0.498 13 V N 0.448 120.451 119.914 0.148 0.000 2.515 13 V HA -0.193 3.928 4.120 0.001 0.000 0.250 13 V C 2.129 178.146 176.094 -0.128 0.000 1.058 13 V CA 1.823 64.101 62.300 -0.036 0.000 1.064 13 V CB -0.566 31.330 31.823 0.122 0.000 0.675 13 V HN 0.678 nan 8.190 nan 0.000 0.461 14 W N 0.427 121.646 121.300 -0.134 0.000 2.363 14 W HA -0.206 4.454 4.660 -0.001 0.000 0.296 14 W C 2.378 178.775 176.519 -0.203 0.000 1.212 14 W CA 1.798 59.040 57.345 -0.173 0.000 1.260 14 W CB -0.345 29.061 29.460 -0.089 0.000 1.131 14 W HN 0.418 nan 8.180 nan 0.000 0.530 15 A N 0.906 123.695 122.820 -0.051 0.000 1.948 15 A HA -0.273 4.047 4.320 0.001 0.000 0.220 15 A C 1.925 179.351 177.584 -0.263 0.000 1.177 15 A CA 2.271 54.229 52.037 -0.132 0.000 0.636 15 A CB -0.765 18.175 19.000 -0.100 0.000 0.815 15 A HN 0.376 nan 8.150 nan 0.000 0.449 16 K N -0.532 119.654 120.400 -0.356 0.000 2.217 16 K HA 0.033 4.354 4.320 0.001 0.000 0.202 16 K C 1.767 178.098 176.600 -0.449 0.000 1.051 16 K CA 0.982 57.059 56.287 -0.351 0.000 0.952 16 K CB -0.255 31.999 32.500 -0.409 0.000 0.736 16 K HN 0.319 nan 8.250 nan 0.000 0.453 17 V N 2.329 121.744 119.914 -0.832 0.000 2.282 17 V HA -0.276 3.844 4.120 0.001 0.000 0.249 17 V C 1.941 177.550 176.094 -0.808 0.000 1.057 17 V CA 1.865 63.409 62.300 -1.261 0.000 1.032 17 V CB -0.497 30.204 31.823 -1.869 0.000 0.645 17 V HN 0.352 nan 8.190 nan 0.000 0.447 18 E N 0.279 120.084 120.200 -0.657 0.000 2.331 18 E HA -0.193 4.157 4.350 0.001 0.000 0.199 18 E C 2.197 178.684 176.600 -0.188 0.000 1.008 18 E CA 1.097 57.289 56.400 -0.347 0.000 0.843 18 E CB -0.282 29.280 29.700 -0.231 0.000 0.761 18 E HN 0.649 nan 8.360 nan 0.000 0.507 19 A N 1.320 124.042 122.820 -0.163 0.000 2.121 19 A HA -0.130 4.191 4.320 0.001 0.000 0.218 19 A C 0.899 178.471 177.584 -0.021 0.000 1.154 19 A CA 1.095 53.093 52.037 -0.066 0.000 0.679 19 A CB 0.273 19.254 19.000 -0.032 0.000 0.795 19 A HN 0.122 nan 8.150 nan 0.000 0.458 20 D N -1.759 118.639 120.400 -0.003 0.000 3.036 20 D HA 0.228 4.868 4.640 0.001 0.000 0.244 20 D C 0.623 176.992 176.300 0.115 0.000 1.337 20 D CA -0.174 53.862 54.000 0.060 0.000 0.829 20 D CB 0.032 40.885 40.800 0.088 0.000 1.478 20 D HN -0.131 nan 8.370 nan 0.000 0.570 21 V N 1.596 121.496 119.914 -0.024 0.000 2.255 21 V HA -0.199 3.921 4.120 0.001 0.000 0.247 21 V C 2.719 178.818 176.094 0.009 0.000 1.051 21 V CA 2.262 64.528 62.300 -0.057 0.000 1.018 21 V CB -0.893 30.889 31.823 -0.069 0.000 0.641 21 V HN 0.564 nan 8.190 nan 0.000 0.445 22 A N 0.768 123.591 122.820 0.006 0.000 1.884 22 A HA -0.211 4.109 4.320 0.001 0.000 0.219 22 A C 2.456 180.032 177.584 -0.012 0.000 1.197 22 A CA 2.461 54.498 52.037 -0.001 0.000 0.637 22 A CB -1.508 17.492 19.000 -0.001 0.000 0.827 22 A HN 0.559 nan 8.150 nan 0.000 0.450 23 G N -1.335 107.454 108.800 -0.019 0.000 2.491 23 G HA2 -0.296 3.664 3.960 0.001 0.000 0.218 23 G HA3 -0.296 3.664 3.960 0.001 0.000 0.218 23 G C 1.409 176.243 174.900 -0.110 0.000 1.180 23 G CA 1.500 46.553 45.100 -0.079 0.000 0.774 23 G HN 0.712 nan 8.290 nan 0.000 0.562 24 H N 0.045 119.051 119.070 -0.107 0.000 2.389 24 H HA 0.074 4.630 4.556 -0.000 0.000 0.299 24 H C 2.827 178.091 175.328 -0.107 0.000 1.081 24 H CA 1.235 57.212 56.048 -0.118 0.000 1.345 24 H CB -0.354 29.304 29.762 -0.173 0.000 1.393 24 H HN 0.366 nan 8.280 nan 0.000 0.520 25 G N -0.059 108.766 108.800 0.041 0.000 2.418 25 G HA2 -0.323 3.637 3.960 0.001 0.000 0.217 25 G HA3 -0.323 3.637 3.960 0.001 0.000 0.217 25 G C 1.610 176.469 174.900 -0.068 0.000 1.158 25 G CA 0.820 45.909 45.100 -0.019 0.000 0.771 25 G HN 0.394 nan 8.290 nan 0.000 0.545 26 Q N -0.100 119.655 119.800 -0.074 0.000 2.050 26 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 26 Q C 2.136 178.065 176.000 -0.118 0.000 0.980 26 Q CA 1.653 57.393 55.803 -0.106 0.000 0.840 26 Q CB -0.044 28.642 28.738 -0.088 0.000 0.898 26 Q HN 0.329 nan 8.270 nan 0.000 0.424 27 D N 0.161 120.502 120.400 -0.099 0.000 2.104 27 D HA -0.167 4.474 4.640 0.001 0.000 0.194 27 D C 1.839 178.087 176.300 -0.086 0.000 0.994 27 D CA 1.126 55.072 54.000 -0.089 0.000 0.830 27 D CB -0.200 40.545 40.800 -0.092 0.000 0.959 27 D HN 0.320 nan 8.370 nan 0.000 0.452 28 I N 0.507 121.034 120.570 -0.073 0.000 2.099 28 I HA -0.274 3.897 4.170 0.001 0.000 0.239 28 I C 2.463 178.461 176.117 -0.198 0.000 1.066 28 I CA 0.915 62.170 61.300 -0.076 0.000 1.324 28 I CB -0.259 37.723 38.000 -0.028 0.000 1.037 28 I HN -0.005 nan 8.210 nan 0.000 0.401 29 L N 0.202 121.244 121.223 -0.302 0.000 2.083 29 L HA -0.226 4.115 4.340 0.001 0.000 0.209 29 L C 2.527 178.891 176.870 -0.842 0.000 1.083 29 L CA 1.404 55.843 54.840 -0.668 0.000 0.752 29 L CB -0.486 41.201 42.059 -0.619 0.000 0.899 29 L HN 0.248 nan 8.230 nan 0.000 0.433 30 I N -0.515 119.824 120.570 -0.386 0.000 2.179 30 I HA -0.301 3.870 4.170 0.001 0.000 0.242 30 I C 2.842 178.864 176.117 -0.158 0.000 1.088 30 I CA 0.954 62.144 61.300 -0.182 0.000 1.357 30 I CB -0.250 37.692 38.000 -0.097 0.000 1.051 30 I HN 0.210 nan 8.210 nan 0.000 0.409 31 R N 1.258 121.666 120.500 -0.154 0.000 2.083 31 R HA -0.215 4.126 4.340 0.001 0.000 0.237 31 R C 2.128 178.351 176.300 -0.127 0.000 1.137 31 R CA 1.828 57.854 56.100 -0.123 0.000 0.951 31 R CB -1.116 29.136 30.300 -0.081 0.000 0.851 31 R HN 0.294 nan 8.270 nan 0.000 0.434 32 L N -0.228 120.885 121.223 -0.183 0.000 2.012 32 L HA -0.088 4.252 4.340 0.001 0.000 0.210 32 L C 1.953 178.809 176.870 -0.024 0.000 1.073 32 L CA 1.834 56.614 54.840 -0.101 0.000 0.748 32 L CB -0.792 41.126 42.059 -0.234 0.000 0.891 32 L HN 0.128 nan 8.230 nan 0.000 0.431 33 F N 0.257 120.197 119.950 -0.016 0.000 2.171 33 F HA -0.126 4.402 4.527 0.001 0.000 0.300 33 F C 2.427 178.184 175.800 -0.071 0.000 1.090 33 F CA 1.197 59.175 58.000 -0.037 0.000 1.293 33 F CB -0.945 38.008 39.000 -0.078 0.000 1.013 33 F HN 0.155 nan 8.300 nan 0.000 0.486 34 K N -0.595 119.846 120.400 0.067 0.000 2.137 34 K HA 0.010 4.330 4.320 0.001 0.000 0.202 34 K C 2.142 178.666 176.600 -0.126 0.000 1.052 34 K CA 1.173 57.448 56.287 -0.021 0.000 0.961 34 K CB -0.177 32.297 32.500 -0.044 0.000 0.741 34 K HN 0.075 nan 8.250 nan 0.000 0.452 35 S N 0.065 115.644 115.700 -0.201 0.000 2.414 35 S HA -0.021 4.449 4.470 0.001 0.000 0.227 35 S C 0.453 174.567 174.600 -0.809 0.000 1.022 35 S CA 0.644 58.570 58.200 -0.458 0.000 0.958 35 S CB -0.002 62.912 63.200 -0.477 0.000 0.797 35 S HN 0.311 nan 8.310 nan 0.000 0.493 36 H N 0.054 119.003 119.070 -0.201 0.000 2.569 36 H HA 0.271 4.826 4.556 -0.001 0.000 0.247 36 H C -2.363 172.918 175.328 -0.078 0.000 1.346 36 H CA -1.809 54.086 56.048 -0.255 0.000 1.502 36 H CB 0.901 30.352 29.762 -0.519 0.000 1.512 36 H HN 0.106 nan 8.280 nan 0.000 0.502 37 P HA -0.233 nan 4.420 nan 0.000 0.216 37 P C 1.810 179.152 177.300 0.071 0.000 1.150 37 P CA 1.368 64.495 63.100 0.044 0.000 0.843 37 P CB 0.418 32.121 31.700 0.005 0.000 0.787 38 E N -0.217 120.024 120.200 0.067 0.000 2.267 38 E HA -0.191 4.159 4.350 0.001 0.000 0.197 38 E C 1.490 178.138 176.600 0.080 0.000 0.998 38 E CA 2.090 58.551 56.400 0.102 0.000 0.830 38 E CB -1.788 28.012 29.700 0.167 0.000 0.751 38 E HN 0.355 nan 8.360 nan 0.000 0.491 39 T N -0.451 114.123 114.554 0.033 0.000 2.857 39 T HA -0.095 4.256 4.350 0.001 0.000 0.266 39 T C 1.999 176.981 174.700 0.469 0.000 1.048 39 T CA 0.937 63.107 62.100 0.116 0.000 1.139 39 T CB -0.457 68.512 68.868 0.168 0.000 0.874 39 T HN 0.125 nan 8.240 nan 0.000 0.455 40 L N 1.530 122.950 121.223 0.328 0.000 2.042 40 L HA -0.030 4.311 4.340 0.001 0.000 0.210 40 L C 2.499 179.438 176.870 0.114 0.000 1.076 40 L CA 1.837 56.646 54.840 -0.051 0.000 0.749 40 L CB -0.992 40.871 42.059 -0.327 0.000 0.893 40 L HN 0.115 nan 8.230 nan 0.000 0.432 41 E N -0.056 120.216 120.200 0.119 0.000 2.209 41 E HA -0.196 4.155 4.350 0.001 0.000 0.196 41 E C 1.978 178.652 176.600 0.123 0.000 0.993 41 E CA 0.664 57.132 56.400 0.112 0.000 0.819 41 E CB -0.143 29.620 29.700 0.106 0.000 0.745 41 E HN 0.436 nan 8.360 nan 0.000 0.477 42 K N -0.241 120.245 120.400 0.144 0.000 2.442 42 K HA -0.052 4.268 4.320 0.001 0.000 0.198 42 K C 0.184 176.635 176.600 -0.248 0.000 1.042 42 K CA 0.293 56.562 56.287 -0.030 0.000 0.958 42 K CB -0.243 32.217 32.500 -0.067 0.000 0.766 42 K HN 0.085 nan 8.250 nan 0.000 0.474 43 F N 1.132 121.102 119.950 0.034 0.000 2.325 43 F HA 0.186 4.712 4.527 -0.001 0.000 0.369 43 F C 1.156 176.884 175.800 -0.121 0.000 1.095 43 F CA -0.779 57.182 58.000 -0.064 0.000 1.082 43 F CB 1.150 40.166 39.000 0.028 0.000 1.289 43 F HN -0.164 nan 8.300 nan 0.000 0.462 44 D N 1.603 122.000 120.400 -0.004 0.000 2.144 44 D HA -0.177 4.464 4.640 0.001 0.000 0.199 44 D C 2.294 178.571 176.300 -0.039 0.000 0.984 44 D CA 1.172 55.163 54.000 -0.016 0.000 0.834 44 D CB 0.034 40.812 40.800 -0.038 0.000 0.955 44 D HN 0.506 nan 8.370 nan 0.000 0.465 45 R N -0.431 119.968 120.500 -0.169 0.000 2.159 45 R HA -0.133 4.207 4.340 0.001 0.000 0.237 45 R C 1.067 177.146 176.300 -0.369 0.000 1.131 45 R CA 1.186 57.064 56.100 -0.371 0.000 0.982 45 R CB -0.024 29.815 30.300 -0.769 0.000 0.868 45 R HN 0.096 nan 8.270 nan 0.000 0.453 46 F N -0.900 119.079 119.950 0.048 0.000 2.746 46 F HA 0.341 4.868 4.527 0.000 0.000 0.320 46 F C 1.214 176.840 175.800 -0.291 0.000 1.097 46 F CA -0.555 57.328 58.000 -0.195 0.000 1.195 46 F CB 0.362 39.129 39.000 -0.389 0.000 1.056 46 F HN -0.177 nan 8.300 nan 0.000 0.562 47 K N 0.502 120.917 120.400 0.026 0.000 2.281 47 K HA -0.191 4.129 4.320 0.001 0.000 0.203 47 K C 2.051 178.638 176.600 -0.021 0.000 1.046 47 K CA 1.501 57.782 56.287 -0.010 0.000 0.938 47 K CB -0.328 32.205 32.500 0.054 0.000 0.737 47 K HN 0.474 nan 8.250 nan 0.000 0.458 48 H N -0.312 118.758 119.070 -0.000 0.000 2.462 48 H HA -0.019 4.538 4.556 0.001 0.000 0.292 48 H C 0.400 175.726 175.328 -0.003 0.000 1.049 48 H CA 0.127 56.176 56.048 0.001 0.000 1.334 48 H CB -0.263 29.503 29.762 0.008 0.000 1.404 48 H HN -0.056 nan 8.280 nan 0.000 0.544 49 L N 2.411 123.347 121.223 -0.479 0.000 2.410 49 L HA 0.053 4.394 4.340 0.001 0.000 0.273 49 L C 1.077 177.854 176.870 -0.154 0.000 1.152 49 L CA 0.426 55.082 54.840 -0.307 0.000 0.855 49 L CB 1.323 43.158 42.059 -0.373 0.000 1.129 49 L HN 0.167 nan 8.230 nan 0.000 0.463 50 K N 0.781 121.133 120.400 -0.081 0.000 2.424 50 K HA 0.182 4.502 4.320 0.001 0.000 0.198 50 K C 0.558 177.135 176.600 -0.038 0.000 1.190 50 K CA 0.439 56.698 56.287 -0.046 0.000 0.935 50 K CB 0.567 33.056 32.500 -0.018 0.000 1.087 50 K HN 0.770 nan 8.250 nan 0.000 0.524 51 T N -2.492 112.041 114.554 -0.035 0.000 2.926 51 T HA 0.335 4.686 4.350 0.001 0.000 0.289 51 T C 1.045 175.730 174.700 -0.026 0.000 1.054 51 T CA -0.729 61.356 62.100 -0.025 0.000 1.015 51 T CB 2.590 71.448 68.868 -0.017 0.000 1.167 51 T HN 0.025 nan 8.240 nan 0.000 0.526 52 E N 0.484 120.671 120.200 -0.021 0.000 2.051 52 E HA -0.113 4.237 4.350 0.001 0.000 0.192 52 E C 2.299 178.885 176.600 -0.025 0.000 0.991 52 E CA 1.331 57.718 56.400 -0.021 0.000 0.799 52 E CB -0.530 29.156 29.700 -0.022 0.000 0.748 52 E HN 0.771 nan 8.360 nan 0.000 0.449 53 A N 1.053 123.860 122.820 -0.021 0.000 1.883 53 A HA -0.280 4.040 4.320 0.001 0.000 0.217 53 A C 1.952 179.525 177.584 -0.018 0.000 1.186 53 A CA 1.939 53.965 52.037 -0.019 0.000 0.624 53 A CB -0.694 18.297 19.000 -0.014 0.000 0.822 53 A HN 0.356 nan 8.150 nan 0.000 0.444 54 E N -0.712 119.478 120.200 -0.017 0.000 2.049 54 E HA -0.251 4.099 4.350 0.001 0.000 0.198 54 E C 2.137 178.717 176.600 -0.032 0.000 1.007 54 E CA 1.857 58.248 56.400 -0.015 0.000 0.809 54 E CB -0.312 29.377 29.700 -0.017 0.000 0.749 54 E HN 0.674 nan 8.360 nan 0.000 0.450 55 M N 0.475 120.045 119.600 -0.050 0.000 2.082 55 M HA -0.246 4.235 4.480 0.001 0.000 0.258 55 M C 2.244 178.507 176.300 -0.060 0.000 1.069 55 M CA 1.586 56.846 55.300 -0.066 0.000 1.102 55 M CB -0.299 32.280 32.600 -0.035 0.000 1.336 55 M HN -0.029 nan 8.290 nan 0.000 0.404 56 K N 0.026 120.399 120.400 -0.045 0.000 2.160 56 K HA -0.144 4.176 4.320 0.001 0.000 0.206 56 K C 1.872 178.454 176.600 -0.029 0.000 1.047 56 K CA 1.494 57.756 56.287 -0.041 0.000 0.930 56 K CB -0.211 32.267 32.500 -0.037 0.000 0.720 56 K HN 0.359 nan 8.250 nan 0.000 0.450 57 A N 0.642 123.453 122.820 -0.016 0.000 2.169 57 A HA -0.002 4.318 4.320 0.001 0.000 0.212 57 A C 1.082 178.676 177.584 0.016 0.000 1.153 57 A CA 0.140 52.177 52.037 0.001 0.000 0.756 57 A CB 0.123 19.127 19.000 0.007 0.000 0.813 57 A HN 0.135 nan 8.150 nan 0.000 0.471 58 S N 0.147 115.854 115.700 0.013 0.000 2.443 58 S HA 0.176 4.646 4.470 0.001 0.000 0.284 58 S C 0.975 175.600 174.600 0.042 0.000 1.206 58 S CA -0.082 58.145 58.200 0.045 0.000 1.074 58 S CB 0.631 63.850 63.200 0.031 0.000 0.963 58 S HN 0.455 nan 8.310 nan 0.000 0.501 59 E N 3.910 124.152 120.200 0.069 0.000 2.158 59 E HA -0.051 4.299 4.350 0.001 0.000 0.191 59 E C 1.309 177.968 176.600 0.099 0.000 0.982 59 E CA 1.263 57.701 56.400 0.063 0.000 0.823 59 E CB -0.124 29.612 29.700 0.059 0.000 0.766 59 E HN 0.787 nan 8.360 nan 0.000 0.468 60 D N -0.281 120.212 120.400 0.156 0.000 2.117 60 D HA -0.144 4.496 4.640 0.001 0.000 0.198 60 D C 2.045 178.536 176.300 0.319 0.000 0.982 60 D CA 1.090 55.242 54.000 0.253 0.000 0.828 60 D CB -0.172 40.822 40.800 0.325 0.000 0.967 60 D HN 0.317 nan 8.370 nan 0.000 0.464 61 L N 0.349 121.668 121.223 0.161 0.000 2.017 61 L HA -0.177 4.164 4.340 0.001 0.000 0.208 61 L C 2.304 179.119 176.870 -0.091 0.000 1.073 61 L CA 1.607 56.277 54.840 -0.283 0.000 0.745 61 L CB -0.364 41.362 42.059 -0.555 0.000 0.894 61 L HN -0.038 nan 8.230 nan 0.000 0.432 62 K N 0.011 120.391 120.400 -0.032 0.000 2.127 62 K HA -0.261 4.059 4.320 0.001 0.000 0.208 62 K C 2.163 178.792 176.600 0.047 0.000 1.047 62 K CA 1.824 58.108 56.287 -0.005 0.000 0.927 62 K CB -0.035 32.466 32.500 0.001 0.000 0.716 62 K HN 0.334 nan 8.250 nan 0.000 0.450 63 K N -0.765 119.699 120.400 0.106 0.000 2.026 63 K HA -0.198 4.123 4.320 0.001 0.000 0.208 63 K C 2.229 178.945 176.600 0.194 0.000 1.048 63 K CA 1.736 58.107 56.287 0.139 0.000 0.929 63 K CB -0.300 32.299 32.500 0.166 0.000 0.713 63 K HN 0.305 nan 8.250 nan 0.000 0.439 64 H N 0.095 119.263 119.070 0.163 0.000 2.353 64 H HA -0.053 4.503 4.556 0.000 0.000 0.300 64 H C 1.951 177.347 175.328 0.115 0.000 1.090 64 H CA 1.854 58.025 56.048 0.205 0.000 1.327 64 H CB -0.506 29.498 29.762 0.404 0.000 1.383 64 H HN 0.294 nan 8.280 nan 0.000 0.508 65 G N -0.300 108.508 108.800 0.014 0.000 2.440 65 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 65 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 65 G C 1.835 176.715 174.900 -0.033 0.000 1.154 65 G CA 1.303 46.370 45.100 -0.055 0.000 0.767 65 G HN 0.383 nan 8.290 nan 0.000 0.552 66 V N 0.859 120.775 119.914 0.003 0.000 2.358 66 V HA -0.176 3.944 4.120 0.001 0.000 0.246 66 V C 3.132 179.236 176.094 0.017 0.000 1.047 66 V CA 2.296 64.606 62.300 0.017 0.000 1.035 66 V CB -0.997 30.846 31.823 0.033 0.000 0.658 66 V HN 0.388 nan 8.190 nan 0.000 0.452 67 T N 0.245 114.805 114.554 0.010 0.000 2.665 67 T HA -0.205 4.146 4.350 0.001 0.000 0.268 67 T C 1.936 176.622 174.700 -0.023 0.000 1.035 67 T CA 1.889 63.997 62.100 0.014 0.000 1.151 67 T CB -0.306 68.599 68.868 0.063 0.000 0.862 67 T HN 0.292 nan 8.240 nan 0.000 0.438 68 V N 1.347 121.195 119.914 -0.110 0.000 2.307 68 V HA -0.073 4.048 4.120 0.001 0.000 0.245 68 V C 2.496 178.600 176.094 0.017 0.000 1.045 68 V CA 1.400 63.664 62.300 -0.060 0.000 1.024 68 V CB -0.601 31.161 31.823 -0.101 0.000 0.651 68 V HN 0.445 nan 8.190 nan 0.000 0.449 69 L N -0.469 120.787 121.223 0.055 0.000 2.156 69 L HA -0.116 4.224 4.340 0.001 0.000 0.208 69 L C 2.590 179.592 176.870 0.219 0.000 1.095 69 L CA 1.576 56.523 54.840 0.179 0.000 0.770 69 L CB -1.056 41.082 42.059 0.132 0.000 0.914 69 L HN 0.387 nan 8.230 nan 0.000 0.439 70 T N 0.383 115.009 114.554 0.121 0.000 2.708 70 T HA -0.180 4.170 4.350 0.001 0.000 0.266 70 T C 2.053 176.797 174.700 0.074 0.000 1.037 70 T CA 1.512 63.676 62.100 0.107 0.000 1.146 70 T CB -0.176 68.736 68.868 0.073 0.000 0.865 70 T HN 0.445 nan 8.240 nan 0.000 0.435 71 A N 1.020 123.871 122.820 0.051 0.000 1.902 71 A HA -0.011 4.310 4.320 0.001 0.000 0.217 71 A C 2.247 179.810 177.584 -0.035 0.000 1.181 71 A CA 1.298 53.353 52.037 0.030 0.000 0.623 71 A CB -0.756 18.278 19.000 0.057 0.000 0.818 71 A HN 0.403 nan 8.150 nan 0.000 0.443 72 L N -0.048 121.122 121.223 -0.089 0.000 2.056 72 L HA 0.058 4.398 4.340 0.001 0.000 0.207 72 L C 2.408 179.032 176.870 -0.410 0.000 1.078 72 L CA 2.194 56.856 54.840 -0.297 0.000 0.749 72 L CB -1.070 40.774 42.059 -0.359 0.000 0.901 72 L HN 0.292 nan 8.230 nan 0.000 0.433 73 G N -0.885 107.763 108.800 -0.253 0.000 2.446 73 G HA2 -0.293 3.667 3.960 0.001 0.000 0.217 73 G HA3 -0.293 3.667 3.960 0.001 0.000 0.217 73 G C 1.610 176.368 174.900 -0.236 0.000 1.168 73 G CA 0.886 45.784 45.100 -0.338 0.000 0.771 73 G HN 0.624 nan 8.290 nan 0.000 0.551 74 A N 0.653 123.418 122.820 -0.091 0.000 1.902 74 A HA 0.026 4.347 4.320 0.001 0.000 0.217 74 A C 2.412 179.950 177.584 -0.077 0.000 1.181 74 A CA 1.373 53.377 52.037 -0.056 0.000 0.623 74 A CB -0.358 18.637 19.000 -0.009 0.000 0.818 74 A HN 0.393 nan 8.150 nan 0.000 0.443 75 I N -0.201 120.313 120.570 -0.094 0.000 2.099 75 I HA -0.289 3.881 4.170 0.001 0.000 0.239 75 I C 2.400 178.473 176.117 -0.074 0.000 1.066 75 I CA 1.358 62.627 61.300 -0.052 0.000 1.324 75 I CB -0.450 37.508 38.000 -0.070 0.000 1.037 75 I HN 0.291 nan 8.210 nan 0.000 0.401 76 L N 0.440 121.540 121.223 -0.205 0.000 2.089 76 L HA -0.273 4.068 4.340 0.001 0.000 0.213 76 L C 2.243 178.963 176.870 -0.251 0.000 1.079 76 L CA 1.684 56.397 54.840 -0.212 0.000 0.758 76 L CB -0.694 41.090 42.059 -0.460 0.000 0.891 76 L HN 0.284 nan 8.230 nan 0.000 0.433 77 K N -0.518 119.750 120.400 -0.220 0.000 2.525 77 K HA -0.047 4.273 4.320 0.001 0.000 0.192 77 K C 1.617 178.091 176.600 -0.211 0.000 1.029 77 K CA 0.224 56.401 56.287 -0.183 0.000 1.029 77 K CB 0.202 32.644 32.500 -0.098 0.000 0.814 77 K HN 0.109 nan 8.250 nan 0.000 0.503 78 K N 0.778 121.055 120.400 -0.205 0.000 2.400 78 K HA 0.044 4.365 4.320 0.001 0.000 0.194 78 K C -0.124 176.302 176.600 -0.289 0.000 1.033 78 K CA 0.273 56.469 56.287 -0.151 0.000 1.021 78 K CB 0.268 32.755 32.500 -0.022 0.000 0.808 78 K HN 0.031 nan 8.250 nan 0.000 0.505 79 K N 0.223 120.206 120.400 -0.694 0.000 3.419 79 K HA -0.261 4.059 4.320 0.001 0.000 0.272 79 K C 0.696 176.801 176.600 -0.826 0.000 0.973 79 K CA 0.267 55.610 56.287 -1.574 0.000 0.749 79 K CB -1.806 29.925 32.500 -1.282 0.000 1.403 79 K HN 0.493 nan 8.250 nan 0.000 0.456 80 G N -0.216 108.307 108.800 -0.461 0.000 2.358 80 G HA2 -0.324 3.636 3.960 0.001 0.000 0.224 80 G HA3 -0.324 3.636 3.960 0.001 0.000 0.224 80 G C -0.004 174.356 174.900 -0.899 0.000 1.073 80 G CA 0.233 45.040 45.100 -0.489 0.000 0.635 80 G HN 0.564 nan 8.290 nan 0.000 0.509 81 H N 1.762 120.605 119.070 -0.379 0.000 2.672 81 H HA 0.433 4.990 4.556 0.002 0.000 0.262 81 H C 1.229 176.472 175.328 -0.142 0.000 1.577 81 H CA 0.458 56.361 56.048 -0.242 0.000 1.183 81 H CB -0.639 29.031 29.762 -0.153 0.000 1.546 81 H HN 0.791 nan 8.280 nan 0.000 0.502 82 H N -0.180 118.900 119.070 0.016 0.000 2.488 82 H HA 0.102 4.658 4.556 -0.000 0.000 0.294 82 H C 0.411 175.754 175.328 0.025 0.000 1.088 82 H CA -0.187 55.873 56.048 0.020 0.000 1.086 82 H CB 0.539 30.314 29.762 0.021 0.000 1.569 82 H HN 0.468 nan 8.280 nan 0.000 0.548 83 E N 1.335 121.645 120.200 0.183 0.000 2.152 83 E HA -0.094 4.257 4.350 0.001 0.000 0.192 83 E C 2.012 178.672 176.600 0.101 0.000 0.983 83 E CA 0.904 57.395 56.400 0.152 0.000 0.818 83 E CB -0.184 29.568 29.700 0.087 0.000 0.758 83 E HN 0.509 nan 8.360 nan 0.000 0.467 84 A N 1.568 124.438 122.820 0.083 0.000 1.930 84 A HA -0.155 4.166 4.320 0.001 0.000 0.217 84 A C 1.962 179.581 177.584 0.059 0.000 1.175 84 A CA 1.459 53.530 52.037 0.058 0.000 0.627 84 A CB -0.268 18.759 19.000 0.044 0.000 0.815 84 A HN 0.114 nan 8.150 nan 0.000 0.443 85 E N -0.329 119.915 120.200 0.073 0.000 2.107 85 E HA -0.053 4.297 4.350 0.001 0.000 0.191 85 E C 1.879 178.511 176.600 0.055 0.000 0.982 85 E CA 0.807 57.245 56.400 0.064 0.000 0.809 85 E CB -0.352 29.389 29.700 0.068 0.000 0.756 85 E HN 0.592 nan 8.360 nan 0.000 0.459 86 L N 0.607 121.856 121.223 0.043 0.000 2.072 86 L HA -0.121 4.220 4.340 0.001 0.000 0.205 86 L C 2.220 179.088 176.870 -0.003 0.000 1.079 86 L CA 1.386 56.217 54.840 -0.015 0.000 0.752 86 L CB -0.068 41.945 42.059 -0.077 0.000 0.906 86 L HN 0.002 nan 8.230 nan 0.000 0.436 87 K N -0.052 120.362 120.400 0.023 0.000 2.001 87 K HA -0.197 4.123 4.320 0.001 0.000 0.214 87 K C -0.363 176.254 176.600 0.028 0.000 1.050 87 K CA 2.257 58.559 56.287 0.024 0.000 0.934 87 K CB -1.239 31.279 32.500 0.030 0.000 0.718 87 K HN 0.305 nan 8.250 nan 0.000 0.443 88 P HA -0.154 nan 4.420 nan 0.000 0.217 88 P C 1.575 178.922 177.300 0.077 0.000 1.150 88 P CA 0.962 64.090 63.100 0.047 0.000 0.832 88 P CB -0.059 31.674 31.700 0.054 0.000 0.787 89 L N -0.756 120.522 121.223 0.092 0.000 2.017 89 L HA -0.155 4.185 4.340 0.001 0.000 0.208 89 L C 2.132 179.092 176.870 0.149 0.000 1.073 89 L CA 2.037 56.960 54.840 0.139 0.000 0.745 89 L CB -0.779 41.330 42.059 0.083 0.000 0.894 89 L HN -0.045 nan 8.230 nan 0.000 0.432 90 A N -1.159 121.700 122.820 0.065 0.000 1.968 90 A HA -0.193 4.127 4.320 0.001 0.000 0.217 90 A C 2.129 179.757 177.584 0.073 0.000 1.169 90 A CA 1.017 53.130 52.037 0.127 0.000 0.638 90 A CB -0.407 18.641 19.000 0.081 0.000 0.812 90 A HN 0.545 nan 8.150 nan 0.000 0.446 91 Q N 0.231 120.035 119.800 0.007 0.000 2.050 91 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 91 Q C 2.597 178.490 176.000 -0.178 0.000 0.980 91 Q CA 2.150 57.899 55.803 -0.090 0.000 0.840 91 Q CB -0.303 28.406 28.738 -0.048 0.000 0.898 91 Q HN 0.826 nan 8.270 nan 0.000 0.424 92 S N -0.781 114.864 115.700 -0.093 0.000 2.387 92 S HA -0.146 4.324 4.470 0.001 0.000 0.226 92 S C 1.620 175.937 174.600 -0.472 0.000 1.026 92 S CA 1.163 59.189 58.200 -0.289 0.000 0.972 92 S CB -0.385 62.737 63.200 -0.129 0.000 0.814 92 S HN 0.402 nan 8.310 nan 0.000 0.477 93 H N 1.935 120.917 119.070 -0.147 0.000 2.363 93 H HA 0.385 4.942 4.556 0.001 0.000 0.301 93 H C 2.570 177.746 175.328 -0.254 0.000 1.074 93 H CA 1.372 57.422 56.048 0.003 0.000 1.354 93 H CB -0.702 29.195 29.762 0.224 0.000 1.397 93 H HN 0.561 nan 8.280 nan 0.000 0.516 94 A N 0.064 122.603 122.820 -0.469 0.000 1.855 94 A HA -0.184 4.137 4.320 0.001 0.000 0.215 94 A C 2.480 179.369 177.584 -1.158 0.000 1.191 94 A CA 2.384 53.676 52.037 -1.241 0.000 0.613 94 A CB -0.996 16.938 19.000 -1.777 0.000 0.829 94 A HN 0.580 nan 8.150 nan 0.000 0.442 95 T N -3.089 110.942 114.554 -0.873 0.000 3.009 95 T HA 0.067 4.418 4.350 0.001 0.000 0.258 95 T C 1.842 176.325 174.700 -0.362 0.000 1.063 95 T CA 1.460 63.198 62.100 -0.603 0.000 1.139 95 T CB -0.020 68.620 68.868 -0.380 0.000 0.890 95 T HN 0.420 nan 8.240 nan 0.000 0.471 96 K N -0.506 119.629 120.400 -0.441 0.000 2.141 96 K HA 0.066 4.387 4.320 0.001 0.000 0.202 96 K C 2.253 178.682 176.600 -0.286 0.000 1.045 96 K CA 0.506 56.555 56.287 -0.397 0.000 0.971 96 K CB 0.123 32.304 32.500 -0.531 0.000 0.795 96 K HN 0.346 nan 8.250 nan 0.000 0.459 97 H N 0.334 119.267 119.070 -0.229 0.000 2.520 97 H HA 0.153 4.709 4.556 0.000 0.000 0.279 97 H C 0.149 175.384 175.328 -0.156 0.000 0.990 97 H CA 0.574 56.486 56.048 -0.227 0.000 1.288 97 H CB 0.445 29.994 29.762 -0.356 0.000 1.446 97 H HN 0.111 nan 8.280 nan 0.000 0.538 98 K N 0.827 121.168 120.400 -0.098 0.000 3.239 98 K HA -0.123 4.197 4.320 0.001 0.000 0.270 98 K C -1.121 175.465 176.600 -0.024 0.000 1.083 98 K CA -0.034 56.202 56.287 -0.085 0.000 0.782 98 K CB -1.164 31.325 32.500 -0.018 0.000 1.290 98 K HN 0.095 nan 8.250 nan 0.000 0.474 99 I N 2.495 123.086 120.570 0.036 0.000 2.321 99 I HA 0.298 4.469 4.170 0.001 0.000 0.291 99 I C -1.826 174.340 176.117 0.082 0.000 0.998 99 I CA -2.618 58.748 61.300 0.110 0.000 1.227 99 I CB 0.662 38.860 38.000 0.329 0.000 1.368 99 I HN 0.055 nan 8.210 nan 0.000 0.466 100 P HA 0.184 nan 4.420 nan 0.000 0.272 100 P C 1.309 178.562 177.300 -0.078 0.000 1.223 100 P CA -0.326 62.679 63.100 -0.159 0.000 0.784 100 P CB 1.313 32.759 31.700 -0.423 0.000 0.923 101 I N 1.129 121.660 120.570 -0.065 0.000 2.335 101 I HA -0.237 3.933 4.170 0.001 0.000 0.251 101 I C 2.073 178.069 176.117 -0.202 0.000 1.129 101 I CA 1.744 62.910 61.300 -0.223 0.000 1.402 101 I CB -0.960 36.871 38.000 -0.281 0.000 1.069 101 I HN 0.445 nan 8.210 nan 0.000 0.424 102 K N 0.821 121.087 120.400 -0.223 0.000 2.152 102 K HA -0.194 4.127 4.320 0.001 0.000 0.206 102 K C 2.059 178.276 176.600 -0.639 0.000 1.048 102 K CA 1.617 57.674 56.287 -0.383 0.000 0.933 102 K CB -0.477 31.844 32.500 -0.299 0.000 0.721 102 K HN 0.398 nan 8.250 nan 0.000 0.447 103 Y N -0.307 119.707 120.300 -0.476 0.000 2.337 103 Y HA -0.077 4.472 4.550 -0.001 0.000 0.293 103 Y C 1.762 177.594 175.900 -0.113 0.000 1.123 103 Y CA 0.338 58.273 58.100 -0.276 0.000 1.201 103 Y CB 0.113 38.609 38.460 0.061 0.000 1.011 103 Y HN -0.060 nan 8.280 nan 0.000 0.545 104 L N 0.104 121.369 121.223 0.071 0.000 2.127 104 L HA -0.243 4.098 4.340 0.001 0.000 0.211 104 L C 2.331 179.215 176.870 0.024 0.000 1.089 104 L CA 1.434 56.316 54.840 0.071 0.000 0.757 104 L CB -0.461 41.611 42.059 0.022 0.000 0.899 104 L HN 0.280 nan 8.230 nan 0.000 0.434 105 E N 0.504 120.638 120.200 -0.111 0.000 2.072 105 E HA -0.191 4.159 4.350 0.001 0.000 0.191 105 E C 2.236 178.862 176.600 0.044 0.000 0.985 105 E CA 1.152 57.504 56.400 -0.080 0.000 0.801 105 E CB -0.102 29.475 29.700 -0.204 0.000 0.750 105 E HN 0.498 nan 8.360 nan 0.000 0.452 106 F N 0.464 120.388 119.950 -0.043 0.000 2.146 106 F HA -0.135 4.390 4.527 -0.003 0.000 0.298 106 F C 2.507 178.291 175.800 -0.027 0.000 1.096 106 F CA 0.203 58.106 58.000 -0.162 0.000 1.275 106 F CB -0.092 38.609 39.000 -0.498 0.000 1.008 106 F HN 0.102 nan 8.300 nan 0.000 0.480 107 I N -0.311 120.382 120.570 0.205 0.000 2.315 107 I HA -0.288 3.882 4.170 0.001 0.000 0.248 107 I C 2.356 178.541 176.117 0.114 0.000 1.117 107 I CA 1.073 62.455 61.300 0.137 0.000 1.404 107 I CB -0.170 37.913 38.000 0.137 0.000 1.071 107 I HN 0.043 nan 8.210 nan 0.000 0.419 108 S N 0.785 116.553 115.700 0.113 0.000 2.365 108 S HA -0.234 4.237 4.470 0.001 0.000 0.225 108 S C 1.796 176.473 174.600 0.128 0.000 1.039 108 S CA 1.506 59.767 58.200 0.101 0.000 1.033 108 S CB -0.355 62.904 63.200 0.099 0.000 0.887 108 S HN 0.475 nan 8.310 nan 0.000 0.447 109 E N 1.424 121.714 120.200 0.149 0.000 2.085 109 E HA -0.119 4.231 4.350 0.001 0.000 0.194 109 E C 2.391 179.091 176.600 0.166 0.000 0.994 109 E CA 1.238 57.738 56.400 0.167 0.000 0.801 109 E CB -0.674 29.140 29.700 0.189 0.000 0.743 109 E HN 0.507 nan 8.360 nan 0.000 0.453 110 A N 1.213 124.115 122.820 0.138 0.000 1.883 110 A HA -0.173 4.148 4.320 0.001 0.000 0.217 110 A C 2.398 180.065 177.584 0.138 0.000 1.186 110 A CA 1.356 53.457 52.037 0.107 0.000 0.624 110 A CB -0.731 18.298 19.000 0.049 0.000 0.822 110 A HN 0.193 nan 8.150 nan 0.000 0.444 111 I N -0.643 119.996 120.570 0.116 0.000 2.127 111 I HA -0.288 3.882 4.170 0.001 0.000 0.241 111 I C 2.378 178.564 176.117 0.114 0.000 1.075 111 I CA 1.664 63.028 61.300 0.107 0.000 1.334 111 I CB -0.323 37.736 38.000 0.099 0.000 1.040 111 I HN 0.305 nan 8.210 nan 0.000 0.405 112 I N -0.419 120.254 120.570 0.172 0.000 2.252 112 I HA -0.330 3.840 4.170 0.001 0.000 0.245 112 I C 2.663 178.941 176.117 0.269 0.000 1.102 112 I CA 1.153 62.607 61.300 0.256 0.000 1.385 112 I CB -0.588 37.604 38.000 0.321 0.000 1.064 112 I HN 0.327 nan 8.210 nan 0.000 0.414 113 H N 0.685 119.845 119.070 0.151 0.000 2.289 113 H HA -0.194 4.361 4.556 -0.001 0.000 0.294 113 H C 2.297 177.694 175.328 0.114 0.000 1.095 113 H CA 2.521 58.653 56.048 0.139 0.000 1.256 113 H CB 0.051 29.866 29.762 0.090 0.000 1.359 113 H HN 0.133 nan 8.280 nan 0.000 0.487 114 V N 1.504 121.471 119.914 0.089 0.000 2.307 114 V HA -0.254 3.866 4.120 0.001 0.000 0.245 114 V C 3.101 179.167 176.094 -0.046 0.000 1.045 114 V CA 1.457 63.763 62.300 0.011 0.000 1.024 114 V CB -0.685 31.173 31.823 0.058 0.000 0.651 114 V HN 0.346 nan 8.190 nan 0.000 0.449 115 L N -0.300 120.861 121.223 -0.103 0.000 2.051 115 L HA -0.296 4.044 4.340 0.001 0.000 0.214 115 L C 2.607 179.327 176.870 -0.250 0.000 1.076 115 L CA 2.449 57.097 54.840 -0.320 0.000 0.758 115 L CB -0.915 40.557 42.059 -0.978 0.000 0.890 115 L HN 0.491 nan 8.230 nan 0.000 0.433 116 H N -0.050 118.915 119.070 -0.176 0.000 2.321 116 H HA -0.124 4.436 4.556 0.005 0.000 0.300 116 H C 2.419 177.732 175.328 -0.025 0.000 1.087 116 H CA 1.866 57.988 56.048 0.124 0.000 1.319 116 H CB 0.064 29.958 29.762 0.220 0.000 1.379 116 H HN 0.174 nan 8.280 nan 0.000 0.501 117 S N 0.279 115.853 115.700 -0.210 0.000 2.370 117 S HA -0.146 4.325 4.470 0.001 0.000 0.226 117 S C 2.051 176.483 174.600 -0.280 0.000 1.033 117 S CA 1.539 59.581 58.200 -0.264 0.000 1.011 117 S CB -0.130 62.935 63.200 -0.225 0.000 0.852 117 S HN 0.479 nan 8.310 nan 0.000 0.457 118 R N 0.202 120.522 120.500 -0.299 0.000 2.200 118 R HA 0.105 4.445 4.340 0.001 0.000 0.208 118 R C 0.270 176.075 176.300 -0.825 0.000 1.033 118 R CA 0.805 56.562 56.100 -0.571 0.000 1.000 118 R CB 0.029 29.962 30.300 -0.612 0.000 0.906 118 R HN 0.548 nan 8.270 nan 0.000 0.462 119 H N -1.345 117.663 119.070 -0.103 0.000 2.825 119 H HA 0.170 4.726 4.556 -0.000 0.000 0.226 119 H C -2.195 173.149 175.328 0.027 0.000 1.414 119 H CA -1.631 54.396 56.048 -0.036 0.000 1.198 119 H CB 1.016 30.767 29.762 -0.018 0.000 2.013 119 H HN -0.005 nan 8.280 nan 0.000 0.530 120 P HA -0.217 nan 4.420 nan 0.000 0.216 120 P C 1.964 179.327 177.300 0.105 0.000 1.167 120 P CA 2.061 65.152 63.100 -0.014 0.000 0.933 120 P CB -0.177 31.455 31.700 -0.114 0.000 0.793 121 G N -1.717 107.137 108.800 0.091 0.000 2.776 121 G HA2 -0.128 3.832 3.960 0.001 0.000 0.209 121 G HA3 -0.128 3.832 3.960 0.001 0.000 0.209 121 G C 0.444 175.431 174.900 0.146 0.000 1.145 121 G CA 0.471 45.629 45.100 0.097 0.000 0.791 121 G HN 0.234 nan 8.290 nan 0.000 0.530 122 D N -1.345 119.180 120.400 0.209 0.000 2.474 122 D HA 0.144 4.785 4.640 0.001 0.000 0.213 122 D C -0.219 176.298 176.300 0.360 0.000 1.120 122 D CA -0.358 53.801 54.000 0.265 0.000 0.836 122 D CB 0.461 41.400 40.800 0.232 0.000 1.019 122 D HN 0.218 nan 8.370 nan 0.000 0.507 123 F N 1.372 121.401 119.950 0.131 0.000 2.566 123 F HA 0.494 5.022 4.527 0.003 0.000 0.347 123 F C 0.733 176.633 175.800 0.166 0.000 1.515 123 F CA -0.807 57.282 58.000 0.149 0.000 1.103 123 F CB 0.406 39.510 39.000 0.173 0.000 1.385 123 F HN -0.152 nan 8.300 nan 0.000 0.560 124 G N 0.534 109.345 108.800 0.018 0.000 2.525 124 G HA2 0.356 4.317 3.960 0.001 0.000 0.276 124 G HA3 0.356 4.317 3.960 0.001 0.000 0.276 124 G C 1.046 175.840 174.900 -0.176 0.000 1.388 124 G CA 0.039 45.125 45.100 -0.023 0.000 1.050 124 G HN 0.510 nan 8.290 nan 0.000 0.520 125 A N -0.417 122.333 122.820 -0.117 0.000 1.898 125 A HA -0.035 4.285 4.320 0.001 0.000 0.216 125 A C 2.068 179.552 177.584 -0.168 0.000 1.181 125 A CA 2.209 54.160 52.037 -0.144 0.000 0.620 125 A CB -0.568 18.383 19.000 -0.082 0.000 0.819 125 A HN 0.702 nan 8.150 nan 0.000 0.442 126 D N 0.787 121.112 120.400 -0.125 0.000 2.084 126 D HA -0.102 4.538 4.640 0.001 0.000 0.194 126 D C 1.918 178.132 176.300 -0.144 0.000 0.990 126 D CA 1.768 55.702 54.000 -0.109 0.000 0.826 126 D CB -0.956 39.803 40.800 -0.069 0.000 0.971 126 D HN 0.352 nan 8.370 nan 0.000 0.453 127 A N 0.507 123.226 122.820 -0.168 0.000 1.933 127 A HA -0.234 4.086 4.320 0.001 0.000 0.218 127 A C 2.344 179.695 177.584 -0.387 0.000 1.175 127 A CA 1.957 53.890 52.037 -0.174 0.000 0.628 127 A CB -0.966 17.980 19.000 -0.089 0.000 0.814 127 A HN 0.428 nan 8.150 nan 0.000 0.444 128 Q N -0.476 118.887 119.800 -0.728 0.000 2.096 128 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 128 Q C 2.025 177.874 176.000 -0.252 0.000 0.982 128 Q CA 1.891 57.259 55.803 -0.724 0.000 0.850 128 Q CB -0.549 27.827 28.738 -0.603 0.000 0.901 128 Q HN 0.573 nan 8.270 nan 0.000 0.422 129 G N 0.122 108.798 108.800 -0.206 0.000 2.404 129 G HA2 -0.219 3.741 3.960 0.001 0.000 0.215 129 G HA3 -0.219 3.741 3.960 0.001 0.000 0.215 129 G C 1.456 176.292 174.900 -0.106 0.000 1.174 129 G CA 0.849 45.876 45.100 -0.121 0.000 0.780 129 G HN 0.506 nan 8.290 nan 0.000 0.537 130 A N 0.748 123.501 122.820 -0.113 0.000 1.898 130 A HA 0.030 4.351 4.320 0.001 0.000 0.216 130 A C 2.436 179.967 177.584 -0.089 0.000 1.181 130 A CA 1.991 53.954 52.037 -0.125 0.000 0.620 130 A CB -0.298 18.645 19.000 -0.095 0.000 0.819 130 A HN 0.317 nan 8.150 nan 0.000 0.442 131 M N -0.141 119.470 119.600 0.018 0.000 2.200 131 M HA -0.087 4.394 4.480 0.001 0.000 0.265 131 M C 1.976 178.310 176.300 0.056 0.000 1.066 131 M CA 1.247 56.613 55.300 0.110 0.000 1.127 131 M CB -1.684 31.137 32.600 0.368 0.000 1.379 131 M HN 0.623 nan 8.290 nan 0.000 0.420 132 N N 1.251 119.972 118.700 0.035 0.000 2.084 132 N HA -0.167 4.573 4.740 0.001 0.000 0.190 132 N C 1.652 177.154 175.510 -0.014 0.000 1.030 132 N CA 1.275 54.340 53.050 0.023 0.000 0.849 132 N CB 0.144 38.640 38.487 0.015 0.000 1.012 132 N HN 0.368 nan 8.380 nan 0.000 0.423 133 K N 0.726 121.086 120.400 -0.065 0.000 2.020 133 K HA -0.143 4.177 4.320 0.001 0.000 0.212 133 K C 2.190 178.724 176.600 -0.110 0.000 1.050 133 K CA 1.397 57.621 56.287 -0.105 0.000 0.929 133 K CB -0.376 32.017 32.500 -0.178 0.000 0.714 133 K HN 0.228 nan 8.250 nan 0.000 0.443 134 A N 1.686 124.408 122.820 -0.163 0.000 1.917 134 A HA -0.178 4.142 4.320 0.001 0.000 0.219 134 A C 2.213 179.826 177.584 0.048 0.000 1.182 134 A CA 1.535 53.514 52.037 -0.098 0.000 0.633 134 A CB -0.763 18.186 19.000 -0.085 0.000 0.819 134 A HN 0.210 nan 8.150 nan 0.000 0.448 135 L N -0.981 120.263 121.223 0.035 0.000 2.141 135 L HA -0.155 4.185 4.340 0.001 0.000 0.209 135 L C 2.510 179.463 176.870 0.138 0.000 1.094 135 L CA 1.262 56.153 54.840 0.085 0.000 0.763 135 L CB -0.599 41.489 42.059 0.048 0.000 0.908 135 L HN 0.469 nan 8.230 nan 0.000 0.437 136 E N 0.211 120.450 120.200 0.065 0.000 2.110 136 E HA -0.248 4.102 4.350 0.001 0.000 0.193 136 E C 2.129 178.758 176.600 0.049 0.000 0.988 136 E CA 1.065 57.489 56.400 0.040 0.000 0.804 136 E CB -0.104 29.599 29.700 0.004 0.000 0.745 136 E HN 0.286 nan 8.360 nan 0.000 0.458 137 L N 0.502 121.771 121.223 0.075 0.000 2.056 137 L HA -0.120 4.220 4.340 0.001 0.000 0.207 137 L C 2.071 179.031 176.870 0.151 0.000 1.078 137 L CA 1.384 56.293 54.840 0.115 0.000 0.749 137 L CB -0.504 41.652 42.059 0.162 0.000 0.901 137 L HN 0.066 nan 8.230 nan 0.000 0.433 138 F N 0.400 120.351 119.950 0.003 0.000 2.065 138 F HA -0.302 4.224 4.527 -0.002 0.000 0.298 138 F C 2.677 178.402 175.800 -0.125 0.000 1.112 138 F CA 2.035 59.966 58.000 -0.114 0.000 1.212 138 F CB -0.245 38.681 39.000 -0.123 0.000 0.975 138 F HN -0.015 nan 8.300 nan 0.000 0.476 139 R N 0.335 120.767 120.500 -0.112 0.000 2.091 139 R HA -0.196 4.144 4.340 0.001 0.000 0.238 139 R C 2.483 178.637 176.300 -0.244 0.000 1.136 139 R CA 1.775 57.741 56.100 -0.224 0.000 0.959 139 R CB -0.409 29.855 30.300 -0.061 0.000 0.856 139 R HN 0.309 nan 8.270 nan 0.000 0.437 140 K N 0.534 120.854 120.400 -0.134 0.000 2.025 140 K HA -0.152 4.168 4.320 0.001 0.000 0.207 140 K C 1.425 177.958 176.600 -0.111 0.000 1.049 140 K CA 1.675 57.904 56.287 -0.096 0.000 0.933 140 K CB -0.020 32.457 32.500 -0.038 0.000 0.714 140 K HN 0.171 nan 8.250 nan 0.000 0.438 141 D N 0.683 121.025 120.400 -0.098 0.000 2.178 141 D HA -0.118 4.522 4.640 0.001 0.000 0.202 141 D C 2.022 178.220 176.300 -0.169 0.000 0.974 141 D CA 0.890 54.846 54.000 -0.073 0.000 0.841 141 D CB 0.096 40.936 40.800 0.066 0.000 0.953 141 D HN 0.293 nan 8.370 nan 0.000 0.478 142 I N 1.314 121.678 120.570 -0.344 0.000 2.233 142 I HA -0.202 3.968 4.170 0.001 0.000 0.243 142 I C 2.645 178.549 176.117 -0.354 0.000 1.093 142 I CA 0.514 61.574 61.300 -0.401 0.000 1.380 142 I CB -0.247 37.338 38.000 -0.692 0.000 1.067 142 I HN -0.109 nan 8.210 nan 0.000 0.413 143 A N 1.079 123.670 122.820 -0.383 0.000 1.903 143 A HA -0.295 4.025 4.320 0.001 0.000 0.219 143 A C 2.497 180.029 177.584 -0.088 0.000 1.191 143 A CA 2.310 54.181 52.037 -0.276 0.000 0.638 143 A CB -0.878 18.000 19.000 -0.203 0.000 0.823 143 A HN 0.475 nan 8.150 nan 0.000 0.451 144 A N -0.943 121.836 122.820 -0.068 0.000 2.015 144 A HA -0.107 4.213 4.320 0.001 0.000 0.219 144 A C 2.069 179.670 177.584 0.028 0.000 1.163 144 A CA 1.668 53.699 52.037 -0.011 0.000 0.646 144 A CB -0.264 18.727 19.000 -0.016 0.000 0.806 144 A HN 0.421 nan 8.150 nan 0.000 0.448 145 K N -1.008 119.415 120.400 0.037 0.000 2.116 145 K HA -0.042 4.278 4.320 0.001 0.000 0.203 145 K C 1.768 178.481 176.600 0.188 0.000 1.052 145 K CA 1.142 57.484 56.287 0.091 0.000 0.952 145 K CB -0.567 31.984 32.500 0.085 0.000 0.729 145 K HN 0.742 nan 8.250 nan 0.000 0.446 146 Y N 1.484 121.771 120.300 -0.021 0.000 2.070 146 Y HA -0.237 4.315 4.550 0.003 0.000 0.280 146 Y C 2.543 178.490 175.900 0.078 0.000 1.148 146 Y CA 0.668 58.788 58.100 0.033 0.000 1.125 146 Y CB 0.011 38.483 38.460 0.019 0.000 0.975 146 Y HN -0.076 nan 8.280 nan 0.000 0.492 147 K N 0.873 121.400 120.400 0.212 0.000 2.074 147 K HA -0.252 4.068 4.320 0.001 0.000 0.209 147 K C 1.795 178.444 176.600 0.082 0.000 1.048 147 K CA 1.713 58.068 56.287 0.113 0.000 0.926 147 K CB -0.591 31.948 32.500 0.065 0.000 0.713 147 K HN 0.467 nan 8.250 nan 0.000 0.444 148 E N 0.147 120.395 120.200 0.080 0.000 2.118 148 E HA -0.171 4.180 4.350 0.001 0.000 0.195 148 E C 1.717 178.357 176.600 0.066 0.000 0.992 148 E CA 1.102 57.536 56.400 0.057 0.000 0.804 148 E CB -0.024 29.706 29.700 0.051 0.000 0.741 148 E HN 0.243 nan 8.360 nan 0.000 0.458 149 L N -0.863 120.424 121.223 0.106 0.000 2.492 149 L HA 0.216 4.556 4.340 0.001 0.000 0.223 149 L C 1.502 178.449 176.870 0.128 0.000 1.132 149 L CA 0.456 55.383 54.840 0.145 0.000 0.850 149 L CB 0.243 42.414 42.059 0.187 0.000 0.966 149 L HN 0.403 nan 8.230 nan 0.000 0.454 150 G N -1.117 107.718 108.800 0.059 0.000 2.130 150 G HA2 -0.277 3.684 3.960 0.001 0.000 0.216 150 G HA3 -0.277 3.684 3.960 0.001 0.000 0.216 150 G C -0.227 174.491 174.900 -0.304 0.000 0.999 150 G CA -0.501 44.532 45.100 -0.111 0.000 0.686 150 G HN 0.254 nan 8.290 nan 0.000 0.515 151 Y N -0.583 119.685 120.300 -0.053 0.000 2.487 151 Y HA 0.574 5.124 4.550 -0.000 0.000 0.337 151 Y C 1.448 177.392 175.900 0.073 0.000 1.076 151 Y CA -0.378 57.681 58.100 -0.069 0.000 1.115 151 Y CB 1.115 39.396 38.460 -0.299 0.000 1.235 151 Y HN 0.292 nan 8.280 nan 0.000 0.468 152 Q N 0.795 120.726 119.800 0.219 0.000 2.469 152 Q HA -0.251 4.089 4.340 0.001 0.000 0.454 152 Q C 0.320 176.380 176.000 0.100 0.000 0.582 152 Q CA 2.332 58.235 55.803 0.167 0.000 0.966 152 Q CB -1.440 27.450 28.738 0.253 0.000 2.473 152 Q HN 1.009 nan 8.270 nan 0.000 1.015 153 G N 0.000 108.850 108.800 0.083 0.000 5.446 153 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 153 G CA 0.000 45.117 45.100 0.029 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925