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 1lhs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDDEWNHV LGIWAKVEPD LSAHGQEVII RLFQLHPETQ ERFAKFKNLT DATA SEQUENCE TIDALKSSEE VKKHGTTVLT ALGRILKQKN NHEQELKPLA ESHATKHKIP DATA SEQUENCE VKYLEFICEI IVKVIAEKHP SDFGADSQAA MKKALELFRN DMASKYKEFG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.979 3.960 0.031 0.000 0.244 1 G C 0.000 174.917 174.900 0.029 0.000 0.946 1 G CA 0.000 45.141 45.100 0.068 0.000 0.502 2 L N 2.364 123.603 121.223 0.027 0.000 2.379 2 L HA 0.635 4.993 4.340 0.031 0.000 0.269 2 L C 1.184 178.043 176.870 -0.018 0.000 1.084 2 L CA -0.361 54.356 54.840 -0.206 0.000 0.802 2 L CB 1.606 43.091 42.059 -0.957 0.000 1.175 2 L HN 0.610 nan 8.230 nan 0.000 0.448 3 S N -0.588 115.072 115.700 -0.066 0.000 2.617 3 S HA 0.196 4.684 4.470 0.031 0.000 0.269 3 S C 0.619 175.285 174.600 0.111 0.000 1.292 3 S CA -0.665 57.561 58.200 0.042 0.000 1.010 3 S CB 0.833 64.041 63.200 0.013 0.000 0.944 3 S HN 0.602 nan 8.310 nan 0.000 0.536 4 D N 1.008 121.512 120.400 0.173 0.000 2.149 4 D HA -0.132 4.527 4.640 0.031 0.000 0.198 4 D C 1.780 178.183 176.300 0.171 0.000 0.990 4 D CA 1.791 55.927 54.000 0.228 0.000 0.839 4 D CB -0.592 40.291 40.800 0.139 0.000 0.948 4 D HN 0.815 nan 8.370 nan 0.000 0.460 5 D N -0.132 120.330 120.400 0.103 0.000 2.312 5 D HA -0.081 4.578 4.640 0.031 0.000 0.211 5 D C 1.652 178.044 176.300 0.152 0.000 0.964 5 D CA 0.812 54.867 54.000 0.093 0.000 0.877 5 D CB -0.092 40.751 40.800 0.072 0.000 0.924 5 D HN 0.409 nan 8.370 nan 0.000 0.515 6 E N -0.944 119.296 120.200 0.067 0.000 2.051 6 E HA -0.013 4.356 4.350 0.031 0.000 0.189 6 E C 2.048 178.628 176.600 -0.034 0.000 0.979 6 E CA 0.834 57.224 56.400 -0.017 0.000 0.803 6 E CB -0.324 29.229 29.700 -0.245 0.000 0.761 6 E HN 0.611 nan 8.360 nan 0.000 0.451 7 W N 2.025 123.374 121.300 0.083 0.000 2.338 7 W HA -0.178 4.502 4.660 0.034 0.000 0.304 7 W C 2.153 178.707 176.519 0.059 0.000 1.212 7 W CA 0.447 57.827 57.345 0.058 0.000 1.264 7 W CB -0.286 29.190 29.460 0.026 0.000 1.142 7 W HN 0.071 nan 8.180 nan 0.000 0.512 8 N N -0.652 118.189 118.700 0.235 0.000 2.149 8 N HA -0.196 4.562 4.740 0.031 0.000 0.188 8 N C 1.215 176.746 175.510 0.035 0.000 1.019 8 N CA 1.758 54.865 53.050 0.096 0.000 0.857 8 N CB -0.850 37.636 38.487 -0.001 0.000 0.997 8 N HN 0.361 nan 8.380 nan 0.000 0.426 9 H N -0.358 118.765 119.070 0.089 0.000 2.395 9 H HA 0.068 4.644 4.556 0.033 0.000 0.299 9 H C 2.032 177.440 175.328 0.134 0.000 1.070 9 H CA 0.884 56.983 56.048 0.084 0.000 1.356 9 H CB 0.202 29.986 29.762 0.037 0.000 1.401 9 H HN -0.060 nan 8.280 nan 0.000 0.524 10 V N 0.557 120.634 119.914 0.271 0.000 2.270 10 V HA -0.220 3.918 4.120 0.031 0.000 0.245 10 V C 2.287 178.552 176.094 0.286 0.000 1.043 10 V CA 1.566 64.031 62.300 0.275 0.000 1.014 10 V CB -0.490 31.491 31.823 0.264 0.000 0.645 10 V HN 0.376 nan 8.190 nan 0.000 0.447 11 L N 0.448 121.835 121.223 0.273 0.000 2.131 11 L HA -0.077 4.282 4.340 0.031 0.000 0.210 11 L C 2.681 179.657 176.870 0.176 0.000 1.092 11 L CA 1.575 56.553 54.840 0.229 0.000 0.759 11 L CB -1.378 40.787 42.059 0.176 0.000 0.903 11 L HN 0.483 nan 8.230 nan 0.000 0.435 12 G N 1.285 110.162 108.800 0.128 0.000 2.491 12 G HA2 -0.265 3.714 3.960 0.031 0.000 0.218 12 G HA3 -0.265 3.714 3.960 0.031 0.000 0.218 12 G C 1.471 176.399 174.900 0.046 0.000 1.180 12 G CA 1.107 46.247 45.100 0.066 0.000 0.774 12 G HN 0.220 nan 8.290 nan 0.000 0.562 13 I N -0.577 120.043 120.570 0.084 0.000 2.163 13 I HA -0.104 4.085 4.170 0.031 0.000 0.240 13 I C 2.470 178.508 176.117 -0.131 0.000 1.081 13 I CA 0.732 62.006 61.300 -0.044 0.000 1.353 13 I CB -1.694 36.295 38.000 -0.018 0.000 1.054 13 I HN 0.389 nan 8.210 nan 0.000 0.407 14 W N 2.443 123.671 121.300 -0.120 0.000 2.290 14 W HA -0.320 4.355 4.660 0.026 0.000 0.311 14 W C 2.599 179.035 176.519 -0.138 0.000 1.238 14 W CA 2.700 59.966 57.345 -0.132 0.000 1.255 14 W CB -0.050 29.375 29.460 -0.058 0.000 1.145 14 W HN 0.234 nan 8.180 nan 0.000 0.506 15 A N 0.442 123.230 122.820 -0.055 0.000 2.024 15 A HA -0.219 4.120 4.320 0.031 0.000 0.220 15 A C 1.927 179.387 177.584 -0.207 0.000 1.164 15 A CA 1.766 53.739 52.037 -0.105 0.000 0.643 15 A CB -0.647 18.335 19.000 -0.030 0.000 0.806 15 A HN 0.336 nan 8.150 nan 0.000 0.451 16 K N -0.582 119.652 120.400 -0.276 0.000 2.418 16 K HA 0.117 4.456 4.320 0.031 0.000 0.195 16 K C 1.418 177.769 176.600 -0.415 0.000 1.035 16 K CA 0.706 56.803 56.287 -0.315 0.000 1.003 16 K CB 0.120 32.401 32.500 -0.365 0.000 0.793 16 K HN 0.366 nan 8.250 nan 0.000 0.494 17 V N 1.341 120.883 119.914 -0.621 0.000 2.685 17 V HA -0.096 4.043 4.120 0.031 0.000 0.244 17 V C 1.861 177.563 176.094 -0.653 0.000 1.054 17 V CA 1.132 62.929 62.300 -0.837 0.000 1.076 17 V CB -0.046 30.967 31.823 -1.349 0.000 0.725 17 V HN 0.252 nan 8.190 nan 0.000 0.467 18 E N 0.713 120.549 120.200 -0.607 0.000 2.085 18 E HA -0.198 4.171 4.350 0.031 0.000 0.194 18 E C -0.384 176.100 176.600 -0.193 0.000 0.994 18 E CA 1.693 57.870 56.400 -0.371 0.000 0.801 18 E CB -1.117 28.430 29.700 -0.255 0.000 0.743 18 E HN 0.554 nan 8.360 nan 0.000 0.453 19 P HA -0.144 nan 4.420 nan 0.000 0.219 19 P C 0.325 177.599 177.300 -0.043 0.000 1.146 19 P CA 1.426 64.482 63.100 -0.073 0.000 0.808 19 P CB 0.148 31.816 31.700 -0.053 0.000 0.779 20 D N -1.458 118.924 120.400 -0.031 0.000 2.804 20 D HA 0.123 4.782 4.640 0.031 0.000 0.308 20 D C 1.382 177.740 176.300 0.096 0.000 1.371 20 D CA -0.248 53.783 54.000 0.051 0.000 0.823 20 D CB 0.298 41.183 40.800 0.142 0.000 1.126 20 D HN 0.049 nan 8.370 nan 0.000 0.467 21 L N 0.215 121.413 121.223 -0.042 0.000 2.043 21 L HA -0.233 4.126 4.340 0.031 0.000 0.212 21 L C 2.032 178.911 176.870 0.016 0.000 1.075 21 L CA 1.344 56.145 54.840 -0.066 0.000 0.752 21 L CB -0.050 41.928 42.059 -0.135 0.000 0.891 21 L HN -0.053 nan 8.230 nan 0.000 0.432 22 S N -0.198 115.507 115.700 0.009 0.000 2.359 22 S HA -0.246 4.243 4.470 0.031 0.000 0.223 22 S C 2.038 176.633 174.600 -0.009 0.000 1.039 22 S CA 1.483 59.683 58.200 0.001 0.000 1.042 22 S CB -0.442 62.754 63.200 -0.007 0.000 0.915 22 S HN 0.719 nan 8.310 nan 0.000 0.439 23 A N 0.576 123.388 122.820 -0.013 0.000 1.898 23 A HA -0.122 4.217 4.320 0.031 0.000 0.216 23 A C 1.765 179.282 177.584 -0.111 0.000 1.181 23 A CA 1.817 53.807 52.037 -0.078 0.000 0.620 23 A CB -0.905 18.023 19.000 -0.120 0.000 0.819 23 A HN 0.597 nan 8.150 nan 0.000 0.442 24 H N -0.721 118.297 119.070 -0.087 0.000 2.321 24 H HA 0.002 4.575 4.556 0.029 0.000 0.300 24 H C 2.413 177.699 175.328 -0.069 0.000 1.087 24 H CA 1.665 57.662 56.048 -0.086 0.000 1.319 24 H CB -0.406 29.290 29.762 -0.110 0.000 1.379 24 H HN 0.476 nan 8.280 nan 0.000 0.501 25 G N 0.016 108.855 108.800 0.065 0.000 2.446 25 G HA2 -0.354 3.625 3.960 0.031 0.000 0.217 25 G HA3 -0.354 3.625 3.960 0.031 0.000 0.217 25 G C 1.562 176.437 174.900 -0.041 0.000 1.168 25 G CA 0.977 46.085 45.100 0.013 0.000 0.771 25 G HN 0.465 nan 8.290 nan 0.000 0.551 26 Q N -0.066 119.698 119.800 -0.060 0.000 2.167 26 Q HA -0.093 4.266 4.340 0.031 0.000 0.202 26 Q C 2.319 178.241 176.000 -0.130 0.000 0.970 26 Q CA 1.645 57.385 55.803 -0.105 0.000 0.855 26 Q CB -0.133 28.548 28.738 -0.096 0.000 0.911 26 Q HN 0.503 nan 8.270 nan 0.000 0.438 27 E N 0.001 120.134 120.200 -0.111 0.000 2.152 27 E HA -0.128 4.241 4.350 0.031 0.000 0.192 27 E C 1.910 178.449 176.600 -0.102 0.000 0.983 27 E CA 1.275 57.606 56.400 -0.115 0.000 0.818 27 E CB 0.028 29.652 29.700 -0.127 0.000 0.758 27 E HN 0.386 nan 8.360 nan 0.000 0.467 28 V N -1.072 118.797 119.914 -0.075 0.000 2.548 28 V HA -0.128 4.011 4.120 0.031 0.000 0.249 28 V C 2.050 178.061 176.094 -0.138 0.000 1.055 28 V CA 1.079 63.347 62.300 -0.053 0.000 1.065 28 V CB -0.479 31.352 31.823 0.014 0.000 0.681 28 V HN 0.143 nan 8.190 nan 0.000 0.462 29 I N 0.542 120.977 120.570 -0.225 0.000 2.277 29 I HA -0.048 4.141 4.170 0.031 0.000 0.243 29 I C 2.623 178.359 176.117 -0.634 0.000 1.094 29 I CA 1.470 62.484 61.300 -0.477 0.000 1.393 29 I CB -0.888 36.828 38.000 -0.473 0.000 1.078 29 I HN 0.288 nan 8.210 nan 0.000 0.417 30 I N 0.475 120.813 120.570 -0.387 0.000 2.208 30 I HA -0.322 3.867 4.170 0.031 0.000 0.245 30 I C 2.871 178.886 176.117 -0.170 0.000 1.097 30 I CA 1.065 62.202 61.300 -0.271 0.000 1.363 30 I CB -0.608 37.294 38.000 -0.165 0.000 1.051 30 I HN 0.108 nan 8.210 nan 0.000 0.413 31 R N 0.226 120.642 120.500 -0.140 0.000 2.115 31 R HA -0.082 4.277 4.340 0.031 0.000 0.230 31 R C 2.081 178.358 176.300 -0.038 0.000 1.111 31 R CA 0.914 56.969 56.100 -0.074 0.000 0.976 31 R CB -1.363 28.907 30.300 -0.050 0.000 0.870 31 R HN 0.365 nan 8.270 nan 0.000 0.445 32 L N -0.212 120.977 121.223 -0.058 0.000 1.994 32 L HA 0.019 4.378 4.340 0.031 0.000 0.208 32 L C 1.983 178.966 176.870 0.187 0.000 1.071 32 L CA 1.932 56.810 54.840 0.064 0.000 0.745 32 L CB -0.675 41.378 42.059 -0.010 0.000 0.892 32 L HN 0.142 nan 8.230 nan 0.000 0.431 33 F N -0.064 119.891 119.950 0.008 0.000 2.234 33 F HA -0.119 4.425 4.527 0.029 0.000 0.299 33 F C 2.669 178.442 175.800 -0.044 0.000 1.087 33 F CA 1.335 59.330 58.000 -0.009 0.000 1.340 33 F CB -1.197 37.781 39.000 -0.037 0.000 1.031 33 F HN 0.427 nan 8.300 nan 0.000 0.500 34 Q N -0.363 119.513 119.800 0.126 0.000 2.163 34 Q HA -0.099 4.259 4.340 0.031 0.000 0.198 34 Q C 1.726 177.679 176.000 -0.078 0.000 0.954 34 Q CA 1.111 56.924 55.803 0.016 0.000 0.851 34 Q CB -0.267 28.466 28.738 -0.008 0.000 0.928 34 Q HN 0.275 nan 8.270 nan 0.000 0.459 35 L N 0.217 121.343 121.223 -0.162 0.000 2.209 35 L HA 0.076 4.434 4.340 0.031 0.000 0.207 35 L C 0.345 176.809 176.870 -0.677 0.000 1.094 35 L CA 1.067 55.657 54.840 -0.417 0.000 0.790 35 L CB 0.191 41.947 42.059 -0.505 0.000 0.932 35 L HN 0.303 nan 8.230 nan 0.000 0.447 36 H N -1.089 117.900 119.070 -0.136 0.000 2.716 36 H HA 0.276 4.846 4.556 0.024 0.000 0.260 36 H C -1.835 173.460 175.328 -0.055 0.000 1.280 36 H CA -1.631 54.294 56.048 -0.206 0.000 1.506 36 H CB 0.947 30.413 29.762 -0.493 0.000 1.514 36 H HN -0.025 nan 8.280 nan 0.000 0.502 37 P HA -0.148 nan 4.420 nan 0.000 0.228 37 P C 1.524 178.842 177.300 0.029 0.000 1.151 37 P CA 0.845 63.966 63.100 0.035 0.000 0.770 37 P CB 0.433 32.137 31.700 0.007 0.000 0.786 38 E N 0.198 120.433 120.200 0.058 0.000 2.150 38 E HA -0.152 4.217 4.350 0.031 0.000 0.193 38 E C 1.480 178.089 176.600 0.014 0.000 0.985 38 E CA 1.924 58.370 56.400 0.077 0.000 0.814 38 E CB -1.850 27.965 29.700 0.190 0.000 0.752 38 E HN 0.314 nan 8.360 nan 0.000 0.466 39 T N -1.154 113.352 114.554 -0.081 0.000 2.929 39 T HA -0.193 4.176 4.350 0.031 0.000 0.271 39 T C 1.984 176.818 174.700 0.223 0.000 1.085 39 T CA 1.372 63.456 62.100 -0.027 0.000 1.125 39 T CB -0.217 68.713 68.868 0.104 0.000 0.874 39 T HN 0.221 nan 8.240 nan 0.000 0.494 40 Q N 1.045 120.812 119.800 -0.055 0.000 2.224 40 Q HA -0.055 4.304 4.340 0.031 0.000 0.203 40 Q C 2.608 178.549 176.000 -0.099 0.000 0.970 40 Q CA 1.526 57.025 55.803 -0.507 0.000 0.865 40 Q CB -0.399 27.776 28.738 -0.938 0.000 0.922 40 Q HN 0.859 nan 8.270 nan 0.000 0.445 41 E N 0.848 121.046 120.200 -0.005 0.000 2.265 41 E HA -0.164 4.205 4.350 0.031 0.000 0.196 41 E C 1.633 178.266 176.600 0.055 0.000 0.996 41 E CA 0.979 57.400 56.400 0.034 0.000 0.832 41 E CB -0.434 29.300 29.700 0.057 0.000 0.756 41 E HN 0.246 nan 8.360 nan 0.000 0.491 42 R N -1.385 119.164 120.500 0.081 0.000 2.307 42 R HA 0.116 4.475 4.340 0.031 0.000 0.199 42 R C -0.326 175.817 176.300 -0.261 0.000 1.000 42 R CA 0.095 56.158 56.100 -0.062 0.000 1.023 42 R CB -0.147 30.092 30.300 -0.102 0.000 0.908 42 R HN 0.440 nan 8.270 nan 0.000 0.473 43 F N 0.120 120.046 119.950 -0.040 0.000 2.291 43 F HA 0.311 4.855 4.527 0.029 0.000 0.368 43 F C 1.323 177.017 175.800 -0.177 0.000 1.085 43 F CA -0.611 57.300 58.000 -0.149 0.000 1.165 43 F CB 1.174 40.118 39.000 -0.093 0.000 1.429 43 F HN -0.093 nan 8.300 nan 0.000 0.503 44 A N 2.392 125.181 122.820 -0.053 0.000 1.948 44 A HA -0.241 4.098 4.320 0.031 0.000 0.220 44 A C 2.392 179.941 177.584 -0.058 0.000 1.177 44 A CA 2.404 54.412 52.037 -0.048 0.000 0.636 44 A CB -0.741 18.224 19.000 -0.059 0.000 0.815 44 A HN 0.624 nan 8.150 nan 0.000 0.449 45 K N -1.586 118.717 120.400 -0.162 0.000 2.283 45 K HA 0.043 4.382 4.320 0.031 0.000 0.202 45 K C 1.217 177.789 176.600 -0.048 0.000 1.048 45 K CA 1.491 57.659 56.287 -0.198 0.000 0.948 45 K CB -0.769 31.488 32.500 -0.405 0.000 0.742 45 K HN 0.509 nan 8.250 nan 0.000 0.458 46 F N 0.543 120.530 119.950 0.062 0.000 2.641 46 F HA 0.243 4.789 4.527 0.031 0.000 0.302 46 F C 2.488 178.264 175.800 -0.039 0.000 1.098 46 F CA -0.417 57.589 58.000 0.009 0.000 1.318 46 F CB -0.265 38.734 39.000 -0.001 0.000 1.035 46 F HN 0.293 nan 8.300 nan 0.000 0.551 47 K N 0.807 121.283 120.400 0.127 0.000 2.034 47 K HA -0.335 4.004 4.320 0.031 0.000 0.214 47 K C 1.900 178.521 176.600 0.035 0.000 1.051 47 K CA 2.129 58.445 56.287 0.048 0.000 0.931 47 K CB -2.083 nan 32.500 nan 0.000 0.715 47 K HN 0.474 nan 8.250 nan 0.000 0.446 48 N N 0.894 119.627 118.700 0.054 0.000 2.244 48 N HA 0.105 4.864 4.740 0.031 0.000 0.183 48 N C 1.320 176.850 175.510 0.033 0.000 1.016 48 N CA 1.088 54.162 53.050 0.039 0.000 0.866 48 N CB -0.446 nan 38.487 nan 0.000 0.980 48 N HN 0.466 nan 8.380 nan 0.000 0.430 49 L N 2.166 123.419 121.223 0.050 0.000 2.449 49 L HA 0.037 4.396 4.340 0.031 0.000 0.266 49 L C 1.091 177.960 176.870 -0.001 0.000 1.321 49 L CA -0.216 54.637 54.840 0.022 0.000 1.194 49 L CB -0.870 41.197 42.059 0.013 0.000 1.384 49 L HN 0.325 nan 8.230 nan 0.000 0.438 50 T N 0.415 114.967 114.554 -0.002 0.000 2.735 50 T HA -0.025 4.343 4.350 0.031 0.000 0.256 50 T C 1.356 176.050 174.700 -0.009 0.000 1.042 50 T CA 1.484 63.578 62.100 -0.010 0.000 1.147 50 T CB 0.010 68.876 68.868 -0.004 0.000 0.865 50 T HN 0.767 nan 8.240 nan 0.000 0.421 51 T N 0.440 114.990 114.554 -0.007 0.000 2.788 51 T HA 0.585 4.954 4.350 0.031 0.000 0.287 51 T C 1.643 176.339 174.700 -0.007 0.000 1.007 51 T CA 0.173 62.268 62.100 -0.007 0.000 1.005 51 T CB -0.107 68.756 68.868 -0.009 0.000 1.012 51 T HN 0.178 nan 8.240 nan 0.000 0.530 52 I N 0.594 121.159 120.570 -0.009 0.000 2.394 52 I HA 0.188 4.377 4.170 0.031 0.000 0.251 52 I C 2.514 178.618 176.117 -0.022 0.000 1.136 52 I CA 2.563 63.856 61.300 -0.012 0.000 1.425 52 I CB -2.037 35.952 38.000 -0.019 0.000 1.079 52 I HN 0.901 nan 8.210 nan 0.000 0.425 53 D N 0.311 120.698 120.400 -0.021 0.000 2.183 53 D HA 0.178 4.837 4.640 0.031 0.000 0.203 53 D C 2.301 178.585 176.300 -0.028 0.000 0.969 53 D CA 1.424 55.409 54.000 -0.025 0.000 0.842 53 D CB -0.455 40.333 40.800 -0.020 0.000 0.957 53 D HN 0.967 nan 8.370 nan 0.000 0.484 54 A N -0.395 122.411 122.820 -0.023 0.000 2.066 54 A HA 0.247 4.586 4.320 0.031 0.000 0.218 54 A C 2.280 179.839 177.584 -0.043 0.000 1.157 54 A CA 0.676 52.699 52.037 -0.023 0.000 0.670 54 A CB -0.234 18.759 19.000 -0.012 0.000 0.804 54 A HN 0.498 nan 8.150 nan 0.000 0.453 55 L N -0.683 120.511 121.223 -0.049 0.000 2.049 55 L HA -0.117 4.241 4.340 0.031 0.000 0.203 55 L C 3.203 180.014 176.870 -0.099 0.000 1.074 55 L CA 1.513 56.304 54.840 -0.083 0.000 0.749 55 L CB -0.587 41.447 42.059 -0.042 0.000 0.907 55 L HN 0.451 nan 8.230 nan 0.000 0.439 56 K N 0.172 120.528 120.400 -0.073 0.000 2.218 56 K HA -0.189 4.150 4.320 0.031 0.000 0.205 56 K C 1.912 178.471 176.600 -0.067 0.000 1.046 56 K CA 1.897 58.140 56.287 -0.073 0.000 0.933 56 K CB -1.074 nan 32.500 nan 0.000 0.728 56 K HN 0.602 nan 8.250 nan 0.000 0.454 57 S N -0.937 114.729 115.700 -0.057 0.000 2.540 57 S HA 0.247 4.735 4.470 0.031 0.000 0.218 57 S C 0.766 175.339 174.600 -0.045 0.000 0.977 57 S CA 0.318 58.492 58.200 -0.044 0.000 0.918 57 S CB -0.030 63.152 63.200 -0.030 0.000 0.806 57 S HN 0.358 nan 8.310 nan 0.000 0.496 58 S N 1.033 116.691 115.700 -0.069 0.000 2.499 58 S HA 0.495 4.984 4.470 0.031 0.000 0.275 58 S C 1.035 175.601 174.600 -0.057 0.000 1.257 58 S CA 0.365 58.526 58.200 -0.065 0.000 1.050 58 S CB 1.010 64.135 63.200 -0.125 0.000 0.937 58 S HN 0.651 nan 8.310 nan 0.000 0.490 59 E N 3.428 123.621 120.200 -0.011 0.000 2.442 59 E HA 0.088 4.457 4.350 0.031 0.000 0.195 59 E C 1.484 178.107 176.600 0.040 0.000 1.030 59 E CA 0.322 56.724 56.400 0.004 0.000 0.869 59 E CB -0.373 29.336 29.700 0.014 0.000 0.857 59 E HN 0.722 nan 8.360 nan 0.000 0.505 60 E N 0.154 120.399 120.200 0.076 0.000 2.072 60 E HA -0.069 4.300 4.350 0.031 0.000 0.191 60 E C 2.198 178.902 176.600 0.173 0.000 0.985 60 E CA 1.012 57.530 56.400 0.196 0.000 0.801 60 E CB -0.314 29.612 29.700 0.376 0.000 0.750 60 E HN 0.391 nan 8.360 nan 0.000 0.452 61 V N 0.985 120.824 119.914 -0.125 0.000 2.343 61 V HA -0.258 3.881 4.120 0.031 0.000 0.247 61 V C 2.467 178.498 176.094 -0.106 0.000 1.051 61 V CA 1.980 64.066 62.300 -0.357 0.000 1.036 61 V CB -0.345 31.168 31.823 -0.516 0.000 0.654 61 V HN 0.209 nan 8.190 nan 0.000 0.451 62 K N -0.131 120.231 120.400 -0.063 0.000 2.057 62 K HA -0.169 4.170 4.320 0.031 0.000 0.206 62 K C 2.274 178.885 176.600 0.019 0.000 1.050 62 K CA 1.393 57.660 56.287 -0.032 0.000 0.935 62 K CB -0.112 32.370 32.500 -0.030 0.000 0.715 62 K HN 0.332 nan 8.250 nan 0.000 0.439 63 K N -0.820 119.618 120.400 0.063 0.000 2.057 63 K HA -0.211 4.128 4.320 0.031 0.000 0.207 63 K C 2.179 178.856 176.600 0.129 0.000 1.049 63 K CA 1.780 58.122 56.287 0.092 0.000 0.931 63 K CB -0.227 32.340 32.500 0.112 0.000 0.714 63 K HN 0.304 nan 8.250 nan 0.000 0.440 64 H N -0.169 118.971 119.070 0.118 0.000 2.395 64 H HA -0.000 4.574 4.556 0.030 0.000 0.299 64 H C 1.919 177.306 175.328 0.099 0.000 1.070 64 H CA 1.689 57.833 56.048 0.160 0.000 1.356 64 H CB -0.272 29.677 29.762 0.311 0.000 1.401 64 H HN 0.231 nan 8.280 nan 0.000 0.524 65 G N -0.887 107.911 108.800 -0.002 0.000 2.418 65 G HA2 -0.273 3.706 3.960 0.031 0.000 0.217 65 G HA3 -0.273 3.706 3.960 0.031 0.000 0.217 65 G C 1.723 176.587 174.900 -0.060 0.000 1.158 65 G CA 1.293 46.354 45.100 -0.065 0.000 0.771 65 G HN 0.463 nan 8.290 nan 0.000 0.545 66 T N 0.747 115.285 114.554 -0.026 0.000 2.746 66 T HA -0.121 4.248 4.350 0.031 0.000 0.267 66 T C 2.569 177.263 174.700 -0.010 0.000 1.039 66 T CA 1.746 63.844 62.100 -0.004 0.000 1.142 66 T CB -0.474 68.400 68.868 0.010 0.000 0.866 66 T HN 0.273 nan 8.240 nan 0.000 0.444 67 T N 1.679 116.205 114.554 -0.046 0.000 2.777 67 T HA -0.059 4.309 4.350 0.031 0.000 0.266 67 T C 2.169 176.824 174.700 -0.075 0.000 1.040 67 T CA 0.800 62.870 62.100 -0.049 0.000 1.141 67 T CB -0.428 68.414 68.868 -0.043 0.000 0.868 67 T HN 0.143 nan 8.240 nan 0.000 0.444 68 V N 1.739 121.555 119.914 -0.164 0.000 2.261 68 V HA -0.129 4.010 4.120 0.031 0.000 0.246 68 V C 2.486 178.568 176.094 -0.020 0.000 1.047 68 V CA 1.581 63.822 62.300 -0.099 0.000 1.015 68 V CB -0.673 31.087 31.823 -0.106 0.000 0.642 68 V HN 0.458 nan 8.190 nan 0.000 0.446 69 L N -0.548 120.694 121.223 0.031 0.000 2.083 69 L HA -0.160 4.199 4.340 0.031 0.000 0.209 69 L C 2.613 179.594 176.870 0.185 0.000 1.083 69 L CA 1.806 56.738 54.840 0.153 0.000 0.752 69 L CB -1.219 40.973 42.059 0.222 0.000 0.899 69 L HN 0.350 nan 8.230 nan 0.000 0.433 70 T N 0.289 114.907 114.554 0.107 0.000 2.652 70 T HA -0.195 4.174 4.350 0.031 0.000 0.267 70 T C 2.054 176.777 174.700 0.039 0.000 1.039 70 T CA 1.582 63.741 62.100 0.098 0.000 1.153 70 T CB -0.214 68.689 68.868 0.058 0.000 0.863 70 T HN 0.463 nan 8.240 nan 0.000 0.428 71 A N 1.007 123.826 122.820 -0.001 0.000 1.933 71 A HA -0.017 4.322 4.320 0.031 0.000 0.218 71 A C 2.231 179.736 177.584 -0.131 0.000 1.175 71 A CA 1.264 53.277 52.037 -0.039 0.000 0.628 71 A CB -0.795 18.196 19.000 -0.015 0.000 0.814 71 A HN 0.413 nan 8.150 nan 0.000 0.444 72 L N 0.164 121.275 121.223 -0.187 0.000 2.012 72 L HA -0.073 4.285 4.340 0.031 0.000 0.210 72 L C 2.437 178.985 176.870 -0.537 0.000 1.073 72 L CA 2.408 57.011 54.840 -0.393 0.000 0.748 72 L CB -1.076 40.745 42.059 -0.396 0.000 0.891 72 L HN 0.309 nan 8.230 nan 0.000 0.431 73 G N -1.109 107.381 108.800 -0.517 0.000 2.440 73 G HA2 -0.296 3.683 3.960 0.031 0.000 0.218 73 G HA3 -0.296 3.683 3.960 0.031 0.000 0.218 73 G C 1.813 176.507 174.900 -0.343 0.000 1.154 73 G CA 0.833 45.529 45.100 -0.673 0.000 0.767 73 G HN 0.370 nan 8.290 nan 0.000 0.552 74 R N -0.434 119.963 120.500 -0.172 0.000 2.081 74 R HA 0.026 4.384 4.340 0.031 0.000 0.235 74 R C 2.581 178.797 176.300 -0.139 0.000 1.131 74 R CA 1.177 57.212 56.100 -0.108 0.000 0.960 74 R CB -0.281 29.986 30.300 -0.055 0.000 0.856 74 R HN 0.423 nan 8.270 nan 0.000 0.436 75 I N 0.300 120.762 120.570 -0.180 0.000 2.333 75 I HA -0.236 3.953 4.170 0.031 0.000 0.246 75 I C 2.065 178.091 176.117 -0.152 0.000 1.106 75 I CA 0.901 62.113 61.300 -0.145 0.000 1.411 75 I CB -0.091 37.794 38.000 -0.191 0.000 1.082 75 I HN 0.125 nan 8.210 nan 0.000 0.420 76 L N 0.511 121.573 121.223 -0.269 0.000 2.079 76 L HA -0.244 4.115 4.340 0.031 0.000 0.210 76 L C 2.361 179.055 176.870 -0.293 0.000 1.081 76 L CA 1.566 56.277 54.840 -0.216 0.000 0.752 76 L CB -0.572 41.256 42.059 -0.386 0.000 0.896 76 L HN 0.187 nan 8.230 nan 0.000 0.433 77 K N -0.781 119.457 120.400 -0.271 0.000 2.360 77 K HA -0.145 4.194 4.320 0.031 0.000 0.201 77 K C 1.992 178.432 176.600 -0.266 0.000 1.046 77 K CA 0.754 56.906 56.287 -0.226 0.000 0.945 77 K CB -0.055 32.364 32.500 -0.135 0.000 0.750 77 K HN 0.145 nan 8.250 nan 0.000 0.464 78 Q N 0.572 120.217 119.800 -0.258 0.000 2.403 78 Q HA 0.034 4.392 4.340 0.031 0.000 0.203 78 Q C -0.036 175.700 176.000 -0.440 0.000 0.932 78 Q CA 0.154 55.814 55.803 -0.239 0.000 0.945 78 Q CB -0.400 28.279 28.738 -0.099 0.000 1.045 78 Q HN 0.390 nan 8.270 nan 0.000 0.511 79 K N -0.265 119.656 120.400 -0.798 0.000 1.791 79 K HA -0.297 4.041 4.320 0.031 0.000 0.140 79 K C 0.711 176.730 176.600 -0.969 0.000 1.312 79 K CA 1.406 56.685 56.287 -1.679 0.000 0.382 79 K CB -1.593 29.927 32.500 -1.633 0.000 0.635 79 K HN 0.255 nan 8.250 nan 0.000 0.838 80 N N 1.806 120.174 118.700 -0.553 0.000 2.409 80 N HA -0.028 4.731 4.740 0.031 0.000 0.179 80 N C -0.123 175.151 175.510 -0.392 0.000 1.032 80 N CA 0.905 53.830 53.050 -0.208 0.000 0.898 80 N CB -0.371 38.124 38.487 0.014 0.000 0.971 80 N HN 0.319 nan 8.380 nan 0.000 0.441 81 N N 0.533 119.046 118.700 -0.312 0.000 2.801 81 N HA 0.093 4.852 4.740 0.031 0.000 0.235 81 N C -0.205 175.228 175.510 -0.128 0.000 1.069 81 N CA -0.209 52.712 53.050 -0.214 0.000 0.946 81 N CB 0.147 38.557 38.487 -0.129 0.000 1.212 81 N HN 0.397 nan 8.380 nan 0.000 0.509 82 H N -1.606 117.443 119.070 -0.035 0.000 2.575 82 H HA 0.299 4.874 4.556 0.031 0.000 0.256 82 H C 0.111 175.444 175.328 0.009 0.000 1.162 82 H CA -0.332 55.697 56.048 -0.031 0.000 0.969 82 H CB 0.365 30.111 29.762 -0.026 0.000 1.796 82 H HN 0.124 nan 8.280 nan 0.000 0.607 83 E N 0.701 121.033 120.200 0.220 0.000 2.072 83 E HA -0.185 4.184 4.350 0.031 0.000 0.191 83 E C 2.698 179.366 176.600 0.114 0.000 0.985 83 E CA 1.622 58.128 56.400 0.177 0.000 0.801 83 E CB -0.214 29.548 29.700 0.103 0.000 0.750 83 E HN 0.882 nan 8.360 nan 0.000 0.452 84 Q N 0.348 120.198 119.800 0.083 0.000 2.364 84 Q HA -0.116 4.243 4.340 0.031 0.000 0.209 84 Q C 1.892 177.930 176.000 0.064 0.000 0.977 84 Q CA 1.570 57.412 55.803 0.065 0.000 0.885 84 Q CB -0.437 28.327 28.738 0.043 0.000 0.941 84 Q HN 0.321 nan 8.270 nan 0.000 0.464 85 E N -0.439 119.800 120.200 0.065 0.000 2.190 85 E HA 0.135 4.504 4.350 0.031 0.000 0.191 85 E C 2.014 178.642 176.600 0.047 0.000 0.978 85 E CA 0.197 56.623 56.400 0.043 0.000 0.839 85 E CB 0.225 29.937 29.700 0.020 0.000 0.787 85 E HN 0.621 nan 8.360 nan 0.000 0.473 86 L N 1.017 122.269 121.223 0.049 0.000 2.049 86 L HA -0.156 4.203 4.340 0.031 0.000 0.203 86 L C 2.848 179.787 176.870 0.114 0.000 1.074 86 L CA 1.472 56.340 54.840 0.048 0.000 0.749 86 L CB -0.610 41.443 42.059 -0.010 0.000 0.907 86 L HN 0.036 nan 8.230 nan 0.000 0.439 87 K N 0.951 121.432 120.400 0.136 0.000 2.044 87 K HA -0.256 4.082 4.320 0.031 0.000 0.224 87 K C -0.074 176.654 176.600 0.214 0.000 1.056 87 K CA 2.542 58.955 56.287 0.210 0.000 0.962 87 K CB -2.887 29.718 32.500 0.174 0.000 0.730 87 K HN 0.365 nan 8.250 nan 0.000 0.453 88 P HA -0.076 nan 4.420 nan 0.000 0.219 88 P C 1.505 178.879 177.300 0.123 0.000 1.146 88 P CA 0.797 63.954 63.100 0.095 0.000 0.808 88 P CB -0.049 31.698 31.700 0.078 0.000 0.779 89 L N -0.349 120.968 121.223 0.156 0.000 2.072 89 L HA 0.009 4.368 4.340 0.031 0.000 0.205 89 L C 2.438 179.483 176.870 0.292 0.000 1.079 89 L CA 1.727 56.688 54.840 0.201 0.000 0.752 89 L CB -1.406 40.723 42.059 0.117 0.000 0.906 89 L HN -0.117 nan 8.230 nan 0.000 0.436 90 A N -1.079 121.906 122.820 0.275 0.000 1.877 90 A HA -0.232 4.107 4.320 0.031 0.000 0.216 90 A C 2.250 180.007 177.584 0.288 0.000 1.186 90 A CA 1.768 54.082 52.037 0.462 0.000 0.620 90 A CB -0.662 18.641 19.000 0.505 0.000 0.822 90 A HN 0.514 nan 8.150 nan 0.000 0.443 91 E N 0.048 120.198 120.200 -0.084 0.000 2.070 91 E HA -0.200 4.169 4.350 0.031 0.000 0.197 91 E C 2.445 178.722 176.600 -0.539 0.000 1.004 91 E CA 1.843 57.673 56.400 -0.950 0.000 0.805 91 E CB -0.132 29.177 29.700 -0.652 0.000 0.744 91 E HN 0.799 nan 8.360 nan 0.000 0.451 92 S N -0.271 115.300 115.700 -0.216 0.000 2.387 92 S HA -0.141 4.348 4.470 0.031 0.000 0.226 92 S C 1.732 176.077 174.600 -0.425 0.000 1.026 92 S CA 1.050 59.059 58.200 -0.318 0.000 0.972 92 S CB -0.465 62.655 63.200 -0.133 0.000 0.814 92 S HN 0.304 nan 8.310 nan 0.000 0.477 93 H N 1.899 120.939 119.070 -0.050 0.000 2.457 93 H HA 0.353 4.927 4.556 0.031 0.000 0.294 93 H C 2.358 177.403 175.328 -0.471 0.000 1.064 93 H CA 1.230 57.296 56.048 0.031 0.000 1.330 93 H CB -0.429 29.521 29.762 0.315 0.000 1.395 93 H HN 0.595 nan 8.280 nan 0.000 0.541 94 A N -0.162 122.296 122.820 -0.603 0.000 1.887 94 A HA -0.081 4.258 4.320 0.031 0.000 0.212 94 A C 2.370 179.375 177.584 -0.965 0.000 1.198 94 A CA 1.573 52.910 52.037 -1.168 0.000 0.628 94 A CB -0.643 18.034 19.000 -0.539 0.000 0.847 94 A HN 0.519 nan 8.150 nan 0.000 0.449 95 T N -3.570 110.610 114.554 -0.624 0.000 3.051 95 T HA 0.185 4.554 4.350 0.031 0.000 0.255 95 T C 1.666 176.082 174.700 -0.473 0.000 1.085 95 T CA 0.927 62.740 62.100 -0.478 0.000 1.109 95 T CB 0.133 68.765 68.868 -0.394 0.000 0.921 95 T HN 0.321 nan 8.240 nan 0.000 0.488 96 K N 0.156 120.200 120.400 -0.593 0.000 2.230 96 K HA 0.168 4.507 4.320 0.031 0.000 0.219 96 K C 2.299 178.548 176.600 -0.586 0.000 1.033 96 K CA 0.499 56.415 56.287 -0.619 0.000 0.937 96 K CB -0.160 31.812 32.500 -0.880 0.000 1.018 96 K HN 0.352 nan 8.250 nan 0.000 0.463 97 H N 1.233 120.065 119.070 -0.396 0.000 2.462 97 H HA 0.024 4.600 4.556 0.032 0.000 0.292 97 H C -0.057 175.054 175.328 -0.361 0.000 1.049 97 H CA 0.535 56.357 56.048 -0.377 0.000 1.334 97 H CB 0.056 29.548 29.762 -0.451 0.000 1.404 97 H HN -0.063 nan 8.280 nan 0.000 0.544 98 K N -0.009 120.121 120.400 -0.449 0.000 3.585 98 K HA -0.152 4.187 4.320 0.031 0.000 0.275 98 K C -0.337 176.105 176.600 -0.263 0.000 1.026 98 K CA 0.460 56.368 56.287 -0.631 0.000 0.800 98 K CB -2.890 29.367 32.500 -0.405 0.000 1.401 98 K HN 0.281 nan 8.250 nan 0.000 0.453 99 I N 1.998 122.489 120.570 -0.130 0.000 2.304 99 I HA 0.280 4.469 4.170 0.031 0.000 0.291 99 I C -1.667 174.673 176.117 0.372 0.000 1.018 99 I CA -2.387 59.018 61.300 0.175 0.000 1.260 99 I CB 1.350 39.544 38.000 0.324 0.000 1.390 99 I HN 0.105 nan 8.210 nan 0.000 0.475 100 P HA -0.018 nan 4.420 nan 0.000 0.267 100 P C 1.123 178.464 177.300 0.069 0.000 1.200 100 P CA -0.059 63.045 63.100 0.006 0.000 0.772 100 P CB 0.694 32.140 31.700 -0.423 0.000 0.855 101 V N 1.871 121.815 119.914 0.050 0.000 2.594 101 V HA -0.247 3.891 4.120 0.031 0.000 0.253 101 V C 2.657 178.694 176.094 -0.095 0.000 1.069 101 V CA 2.395 64.679 62.300 -0.027 0.000 1.082 101 V CB -1.041 30.725 31.823 -0.095 0.000 0.680 101 V HN 0.621 nan 8.190 nan 0.000 0.469 102 K N -1.070 119.220 120.400 -0.182 0.000 2.148 102 K HA -0.165 4.174 4.320 0.031 0.000 0.204 102 K C 2.032 178.334 176.600 -0.496 0.000 1.050 102 K CA 1.342 57.423 56.287 -0.342 0.000 0.942 102 K CB -0.588 31.705 32.500 -0.346 0.000 0.724 102 K HN 0.641 nan 8.250 nan 0.000 0.446 103 Y N 0.924 121.006 120.300 -0.363 0.000 2.314 103 Y HA 0.175 4.744 4.550 0.032 0.000 0.293 103 Y C 2.143 178.063 175.900 0.032 0.000 1.129 103 Y CA 0.399 58.411 58.100 -0.146 0.000 1.201 103 Y CB -0.668 37.883 38.460 0.151 0.000 0.999 103 Y HN 0.070 nan 8.280 nan 0.000 0.541 104 L N 0.154 121.496 121.223 0.197 0.000 2.046 104 L HA -0.237 4.121 4.340 0.031 0.000 0.208 104 L C 2.417 179.385 176.870 0.164 0.000 1.077 104 L CA 2.166 57.119 54.840 0.189 0.000 0.747 104 L CB -0.566 41.531 42.059 0.064 0.000 0.896 104 L HN 0.321 nan 8.230 nan 0.000 0.432 105 E N -0.403 119.830 120.200 0.055 0.000 2.107 105 E HA -0.210 4.159 4.350 0.031 0.000 0.191 105 E C 2.185 178.899 176.600 0.191 0.000 0.982 105 E CA 0.874 57.321 56.400 0.078 0.000 0.809 105 E CB -0.319 29.384 29.700 0.005 0.000 0.756 105 E HN 0.207 nan 8.360 nan 0.000 0.459 106 F N 1.664 121.646 119.950 0.054 0.000 2.046 106 F HA -0.117 4.432 4.527 0.037 0.000 0.297 106 F C 2.456 178.295 175.800 0.065 0.000 1.123 106 F CA 0.732 58.696 58.000 -0.059 0.000 1.199 106 F CB -0.924 37.904 39.000 -0.288 0.000 0.972 106 F HN 0.058 nan 8.300 nan 0.000 0.474 107 I N -0.874 119.895 120.570 0.332 0.000 2.286 107 I HA -0.350 3.839 4.170 0.031 0.000 0.248 107 I C 2.227 178.470 176.117 0.209 0.000 1.115 107 I CA 1.173 62.624 61.300 0.251 0.000 1.392 107 I CB -0.174 37.979 38.000 0.256 0.000 1.065 107 I HN 0.161 nan 8.210 nan 0.000 0.418 108 C N 1.050 120.480 119.300 0.216 0.000 2.435 108 C HA -0.111 4.368 4.460 0.031 0.000 0.279 108 C C 3.114 178.212 174.990 0.179 0.000 1.321 108 C CA 1.309 60.439 59.018 0.185 0.000 1.752 108 C CB -1.524 26.333 27.740 0.195 0.000 1.959 108 C HN 0.680 nan 8.230 nan 0.000 0.500 109 E N 0.457 120.777 120.200 0.200 0.000 2.106 109 E HA -0.117 4.251 4.350 0.031 0.000 0.192 109 E C 1.653 178.357 176.600 0.174 0.000 0.984 109 E CA 1.292 57.805 56.400 0.189 0.000 0.806 109 E CB -0.593 29.232 29.700 0.209 0.000 0.750 109 E HN 0.731 nan 8.360 nan 0.000 0.458 110 I N -0.222 120.452 120.570 0.174 0.000 2.439 110 I HA -0.122 4.067 4.170 0.031 0.000 0.251 110 I C 2.597 178.788 176.117 0.123 0.000 1.139 110 I CA 0.836 62.218 61.300 0.136 0.000 1.438 110 I CB -0.141 37.937 38.000 0.130 0.000 1.085 110 I HN 0.241 nan 8.210 nan 0.000 0.427 111 I N 0.067 120.717 120.570 0.133 0.000 2.163 111 I HA -0.289 3.900 4.170 0.031 0.000 0.243 111 I C 2.546 178.744 176.117 0.135 0.000 1.085 111 I CA 1.304 62.680 61.300 0.128 0.000 1.347 111 I CB -0.304 37.772 38.000 0.127 0.000 1.044 111 I HN -0.018 nan 8.210 nan 0.000 0.408 112 V N 1.193 121.213 119.914 0.177 0.000 2.287 112 V HA -0.376 3.763 4.120 0.031 0.000 0.248 112 V C 3.000 179.255 176.094 0.267 0.000 1.053 112 V CA 2.681 65.141 62.300 0.267 0.000 1.027 112 V CB -1.203 30.797 31.823 0.295 0.000 0.646 112 V HN 0.565 nan 8.190 nan 0.000 0.447 113 K N -0.519 119.995 120.400 0.191 0.000 2.009 113 K HA -0.212 4.127 4.320 0.031 0.000 0.210 113 K C 2.178 178.848 176.600 0.116 0.000 1.049 113 K CA 2.076 58.453 56.287 0.151 0.000 0.929 113 K CB -1.335 31.230 32.500 0.108 0.000 0.714 113 K HN 0.353 nan 8.250 nan 0.000 0.440 114 V N 1.310 121.277 119.914 0.089 0.000 2.407 114 V HA -0.223 3.915 4.120 0.031 0.000 0.248 114 V C 2.486 178.623 176.094 0.072 0.000 1.055 114 V CA 1.902 64.235 62.300 0.054 0.000 1.049 114 V CB -0.456 31.396 31.823 0.049 0.000 0.662 114 V HN 0.542 nan 8.190 nan 0.000 0.455 115 I N 0.238 120.849 120.570 0.068 0.000 2.315 115 I HA -0.200 3.989 4.170 0.031 0.000 0.248 115 I C 2.636 178.779 176.117 0.044 0.000 1.117 115 I CA 1.349 62.644 61.300 -0.009 0.000 1.404 115 I CB -0.574 37.149 38.000 -0.462 0.000 1.071 115 I HN 0.298 nan 8.210 nan 0.000 0.419 116 A N 0.313 123.257 122.820 0.207 0.000 1.873 116 A HA -0.220 4.119 4.320 0.031 0.000 0.215 116 A C 2.290 179.979 177.584 0.175 0.000 1.186 116 A CA 1.501 53.781 52.037 0.406 0.000 0.616 116 A CB -0.577 18.697 19.000 0.458 0.000 0.823 116 A HN 0.382 nan 8.150 nan 0.000 0.442 117 E N -0.222 120.031 120.200 0.089 0.000 2.058 117 E HA -0.205 4.164 4.350 0.031 0.000 0.194 117 E C 1.861 178.424 176.600 -0.063 0.000 0.997 117 E CA 1.430 57.836 56.400 0.011 0.000 0.801 117 E CB -0.089 29.598 29.700 -0.022 0.000 0.746 117 E HN 0.541 nan 8.360 nan 0.000 0.450 118 K N -0.625 119.689 120.400 -0.142 0.000 2.366 118 K HA -0.022 4.317 4.320 0.031 0.000 0.198 118 K C 0.303 176.525 176.600 -0.630 0.000 1.044 118 K CA 0.556 56.613 56.287 -0.383 0.000 0.973 118 K CB 0.263 32.482 32.500 -0.468 0.000 0.767 118 K HN 0.211 nan 8.250 nan 0.000 0.475 119 H N -0.073 119.028 119.070 0.051 0.000 2.511 119 H HA 0.135 4.709 4.556 0.030 0.000 0.228 119 H C -2.080 173.316 175.328 0.114 0.000 1.424 119 H CA -1.625 54.461 56.048 0.063 0.000 1.321 119 H CB 0.953 30.735 29.762 0.034 0.000 1.720 119 H HN 0.023 nan 8.280 nan 0.000 0.512 120 P HA -0.171 nan 4.420 nan 0.000 0.216 120 P C 1.575 178.949 177.300 0.124 0.000 1.150 120 P CA 1.435 64.608 63.100 0.121 0.000 0.843 120 P CB 0.270 32.007 31.700 0.061 0.000 0.787 121 S N -2.416 113.353 115.700 0.115 0.000 2.528 121 S HA 0.034 4.523 4.470 0.031 0.000 0.219 121 S C 1.491 176.163 174.600 0.120 0.000 0.985 121 S CA 0.319 58.577 58.200 0.097 0.000 0.914 121 S CB -0.532 62.711 63.200 0.071 0.000 0.776 121 S HN 0.029 nan 8.310 nan 0.000 0.526 122 D N 0.081 120.583 120.400 0.170 0.000 2.379 122 D HA 0.201 4.860 4.640 0.031 0.000 0.218 122 D C -0.455 175.998 176.300 0.255 0.000 1.006 122 D CA 0.216 54.320 54.000 0.174 0.000 0.893 122 D CB -0.033 40.852 40.800 0.142 0.000 1.019 122 D HN 0.394 nan 8.370 nan 0.000 0.503 123 F N 2.676 122.686 119.950 0.100 0.000 2.515 123 F HA 0.413 4.953 4.527 0.020 0.000 0.353 123 F C 0.843 176.684 175.800 0.067 0.000 1.213 123 F CA -0.809 57.246 58.000 0.091 0.000 1.194 123 F CB 0.055 39.128 39.000 0.122 0.000 1.488 123 F HN -0.267 nan 8.300 nan 0.000 0.619 124 G N 2.007 110.792 108.800 -0.025 0.000 2.613 124 G HA2 0.468 4.447 3.960 0.031 0.000 0.303 124 G HA3 0.468 4.447 3.960 0.031 0.000 0.303 124 G C 0.823 175.574 174.900 -0.248 0.000 1.312 124 G CA -0.222 44.817 45.100 -0.102 0.000 1.036 124 G HN 0.668 nan 8.290 nan 0.000 0.513 125 A N -0.200 122.516 122.820 -0.173 0.000 1.903 125 A HA -0.170 4.169 4.320 0.031 0.000 0.219 125 A C 1.919 179.358 177.584 -0.241 0.000 1.191 125 A CA 2.685 54.607 52.037 -0.192 0.000 0.638 125 A CB -0.787 18.141 19.000 -0.120 0.000 0.823 125 A HN 0.634 nan 8.150 nan 0.000 0.451 126 D N -0.342 119.922 120.400 -0.227 0.000 2.117 126 D HA -0.088 4.570 4.640 0.031 0.000 0.198 126 D C 2.443 178.440 176.300 -0.506 0.000 0.982 126 D CA 1.687 55.475 54.000 -0.353 0.000 0.828 126 D CB -0.098 40.495 40.800 -0.345 0.000 0.967 126 D HN 0.589 nan 8.370 nan 0.000 0.464 127 S N 0.331 115.809 115.700 -0.371 0.000 2.383 127 S HA -0.201 4.288 4.470 0.031 0.000 0.227 127 S C 1.880 176.283 174.600 -0.329 0.000 1.026 127 S CA 0.669 58.755 58.200 -0.190 0.000 0.981 127 S CB -0.462 62.857 63.200 0.200 0.000 0.818 127 S HN 0.279 nan 8.310 nan 0.000 0.472 128 Q N 1.453 120.837 119.800 -0.693 0.000 2.124 128 Q HA 0.034 4.393 4.340 0.031 0.000 0.202 128 Q C 2.600 178.430 176.000 -0.283 0.000 0.977 128 Q CA 1.332 56.694 55.803 -0.737 0.000 0.850 128 Q CB -0.560 27.716 28.738 -0.770 0.000 0.901 128 Q HN 0.718 nan 8.270 nan 0.000 0.429 129 A N 1.362 124.031 122.820 -0.252 0.000 1.877 129 A HA -0.146 4.193 4.320 0.031 0.000 0.216 129 A C 2.341 179.838 177.584 -0.146 0.000 1.186 129 A CA 1.689 53.623 52.037 -0.170 0.000 0.620 129 A CB -0.890 18.001 19.000 -0.183 0.000 0.822 129 A HN 0.397 nan 8.150 nan 0.000 0.443 130 A N -1.127 121.581 122.820 -0.186 0.000 1.902 130 A HA -0.113 4.226 4.320 0.031 0.000 0.217 130 A C 2.188 179.716 177.584 -0.093 0.000 1.181 130 A CA 2.278 54.217 52.037 -0.163 0.000 0.623 130 A CB -0.500 18.404 19.000 -0.161 0.000 0.818 130 A HN 0.580 nan 8.150 nan 0.000 0.443 131 M N 0.099 119.716 119.600 0.029 0.000 2.117 131 M HA -0.119 4.380 4.480 0.031 0.000 0.262 131 M C 1.841 178.185 176.300 0.074 0.000 1.065 131 M CA 1.854 57.234 55.300 0.133 0.000 1.114 131 M CB -0.399 32.441 32.600 0.400 0.000 1.361 131 M HN 0.346 nan 8.290 nan 0.000 0.408 132 K N -0.291 120.141 120.400 0.052 0.000 2.032 132 K HA -0.167 4.172 4.320 0.031 0.000 0.209 132 K C 2.114 178.723 176.600 0.015 0.000 1.048 132 K CA 1.459 57.774 56.287 0.047 0.000 0.927 132 K CB -0.335 32.178 32.500 0.021 0.000 0.712 132 K HN 0.370 nan 8.250 nan 0.000 0.441 133 K N 0.353 120.728 120.400 -0.041 0.000 2.209 133 K HA -0.108 4.231 4.320 0.031 0.000 0.204 133 K C 2.082 178.641 176.600 -0.068 0.000 1.048 133 K CA 1.065 57.312 56.287 -0.066 0.000 0.940 133 K CB -0.048 32.378 32.500 -0.124 0.000 0.729 133 K HN 0.145 nan 8.250 nan 0.000 0.451 134 A N 1.047 123.807 122.820 -0.100 0.000 1.929 134 A HA -0.061 4.278 4.320 0.031 0.000 0.216 134 A C 2.057 179.718 177.584 0.129 0.000 1.176 134 A CA 0.907 52.914 52.037 -0.049 0.000 0.628 134 A CB -0.326 18.606 19.000 -0.113 0.000 0.816 134 A HN 0.153 nan 8.150 nan 0.000 0.444 135 L N -1.027 120.264 121.223 0.114 0.000 2.240 135 L HA -0.061 4.298 4.340 0.031 0.000 0.211 135 L C 2.534 179.546 176.870 0.236 0.000 1.106 135 L CA 0.980 55.934 54.840 0.190 0.000 0.793 135 L CB -0.363 41.782 42.059 0.144 0.000 0.927 135 L HN 0.479 nan 8.230 nan 0.000 0.446 136 E N 0.595 120.876 120.200 0.134 0.000 2.107 136 E HA -0.223 4.146 4.350 0.031 0.000 0.191 136 E C 2.187 178.840 176.600 0.089 0.000 0.982 136 E CA 0.965 57.418 56.400 0.088 0.000 0.809 136 E CB 0.101 29.828 29.700 0.044 0.000 0.756 136 E HN 0.350 nan 8.360 nan 0.000 0.459 137 L N 0.406 121.707 121.223 0.130 0.000 2.156 137 L HA -0.095 4.263 4.340 0.031 0.000 0.208 137 L C 2.122 179.120 176.870 0.212 0.000 1.095 137 L CA 1.295 56.232 54.840 0.161 0.000 0.770 137 L CB -0.436 41.749 42.059 0.210 0.000 0.914 137 L HN 0.112 nan 8.230 nan 0.000 0.439 138 F N 0.204 120.208 119.950 0.090 0.000 2.163 138 F HA -0.091 4.453 4.527 0.027 0.000 0.297 138 F C 2.545 178.312 175.800 -0.054 0.000 1.094 138 F CA 1.457 59.456 58.000 -0.003 0.000 1.290 138 F CB -0.379 38.598 39.000 -0.038 0.000 1.017 138 F HN -0.054 nan 8.300 nan 0.000 0.483 139 R N 0.407 120.738 120.500 -0.281 0.000 2.083 139 R HA -0.194 4.165 4.340 0.031 0.000 0.237 139 R C 2.009 178.098 176.300 -0.351 0.000 1.137 139 R CA 1.873 57.733 56.100 -0.400 0.000 0.951 139 R CB -0.430 29.807 30.300 -0.105 0.000 0.851 139 R HN 0.331 nan 8.270 nan 0.000 0.434 140 N N 0.602 119.192 118.700 -0.185 0.000 2.039 140 N HA -0.146 4.613 4.740 0.031 0.000 0.193 140 N C 1.274 176.689 175.510 -0.159 0.000 1.044 140 N CA 1.483 54.452 53.050 -0.135 0.000 0.847 140 N CB -0.553 37.903 38.487 -0.051 0.000 1.030 140 N HN 0.151 nan 8.380 nan 0.000 0.422 141 D N 0.251 120.580 120.400 -0.119 0.000 2.149 141 D HA -0.107 4.552 4.640 0.031 0.000 0.198 141 D C 1.960 178.136 176.300 -0.207 0.000 0.990 141 D CA 0.671 54.624 54.000 -0.078 0.000 0.839 141 D CB -0.111 40.745 40.800 0.094 0.000 0.948 141 D HN 0.188 nan 8.370 nan 0.000 0.460 142 M N 0.410 119.752 119.600 -0.430 0.000 2.067 142 M HA -0.090 4.409 4.480 0.031 0.000 0.260 142 M C 2.355 178.295 176.300 -0.601 0.000 1.069 142 M CA 1.016 55.980 55.300 -0.560 0.000 1.117 142 M CB -0.987 31.072 32.600 -0.902 0.000 1.334 142 M HN -0.011 nan 8.290 nan 0.000 0.407 143 A N -0.035 122.446 122.820 -0.566 0.000 1.948 143 A HA -0.169 4.170 4.320 0.031 0.000 0.220 143 A C 2.394 179.885 177.584 -0.156 0.000 1.177 143 A CA 2.380 54.174 52.037 -0.405 0.000 0.636 143 A CB -0.833 18.001 19.000 -0.277 0.000 0.815 143 A HN 0.559 nan 8.150 nan 0.000 0.449 144 S N -0.516 115.104 115.700 -0.134 0.000 2.368 144 S HA -0.120 4.369 4.470 0.031 0.000 0.224 144 S C 2.047 176.626 174.600 -0.034 0.000 1.029 144 S CA 1.390 59.550 58.200 -0.066 0.000 0.988 144 S CB -0.243 62.922 63.200 -0.059 0.000 0.838 144 S HN 0.547 nan 8.310 nan 0.000 0.462 145 K N 0.245 120.632 120.400 -0.022 0.000 2.147 145 K HA -0.004 4.335 4.320 0.031 0.000 0.205 145 K C 1.879 178.541 176.600 0.104 0.000 1.049 145 K CA 0.756 57.047 56.287 0.007 0.000 0.936 145 K CB -0.803 31.765 32.500 0.113 0.000 0.722 145 K HN 0.520 nan 8.250 nan 0.000 0.446 146 Y N 1.319 121.687 120.300 0.113 0.000 2.151 146 Y HA -0.226 4.343 4.550 0.031 0.000 0.284 146 Y C 2.817 178.804 175.900 0.146 0.000 1.166 146 Y CA 1.511 59.786 58.100 0.292 0.000 1.163 146 Y CB -1.115 37.496 38.460 0.251 0.000 0.974 146 Y HN 0.360 nan 8.280 nan 0.000 0.511 147 K N 0.861 121.352 120.400 0.152 0.000 2.152 147 K HA -0.178 4.161 4.320 0.031 0.000 0.206 147 K C 1.599 178.162 176.600 -0.062 0.000 1.048 147 K CA 1.851 58.156 56.287 0.030 0.000 0.933 147 K CB -0.911 31.582 32.500 -0.012 0.000 0.721 147 K HN 0.621 nan 8.250 nan 0.000 0.447 148 E N -1.290 118.763 120.200 -0.246 0.000 2.512 148 E HA 0.052 4.421 4.350 0.031 0.000 0.195 148 E C -0.039 176.289 176.600 -0.453 0.000 1.083 148 E CA 0.224 56.384 56.400 -0.400 0.000 0.873 148 E CB -0.093 29.241 29.700 -0.610 0.000 0.897 148 E HN 0.686 nan 8.360 nan 0.000 0.514 149 F N -0.773 119.219 119.950 0.071 0.000 2.781 149 F HA 0.314 4.859 4.527 0.030 0.000 0.322 149 F C 1.414 177.244 175.800 0.050 0.000 1.108 149 F CA -0.074 57.955 58.000 0.047 0.000 1.179 149 F CB 0.987 40.008 39.000 0.035 0.000 1.072 149 F HN -0.002 nan 8.300 nan 0.000 0.545 150 G N 0.905 109.809 108.800 0.172 0.000 2.148 150 G HA2 -0.333 3.646 3.960 0.031 0.000 0.254 150 G HA3 -0.333 3.646 3.960 0.031 0.000 0.254 150 G C 0.008 175.011 174.900 0.171 0.000 0.981 150 G CA 0.101 45.276 45.100 0.126 0.000 0.670 150 G HN 0.287 nan 8.290 nan 0.000 0.528 151 F N 0.831 120.800 119.950 0.031 0.000 2.422 151 F HA 0.719 5.264 4.527 0.030 0.000 0.333 151 F C 0.925 176.731 175.800 0.011 0.000 1.095 151 F CA 0.499 58.478 58.000 -0.035 0.000 1.038 151 F CB 1.337 40.238 39.000 -0.165 0.000 1.156 151 F HN 0.209 nan 8.300 nan 0.000 0.483 152 Q N 4.000 123.378 119.800 -0.703 0.000 2.013 152 Q HA 0.550 4.909 4.340 0.031 0.000 0.195 152 Q C 1.133 176.767 176.000 -0.610 0.000 0.974 152 Q CA 0.945 56.424 55.803 -0.541 0.000 0.826 152 Q CB -1.213 nan 28.738 nan 0.000 0.895 152 Q HN 1.881 nan 8.270 nan 0.000 0.448 153 G N 0.000 108.237 108.800 -0.938 0.000 5.446 153 G HA2 0.000 3.979 3.960 0.031 0.000 0.244 153 G HA3 0.000 3.979 3.960 0.031 0.000 0.244 153 G CA 0.000 44.858 45.100 -0.403 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925