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 1jlm_1_A DATA FIRST_RESID 132 DATA SEQUENCE DSDIAFLIDG SGSIIPHDFR RMKEFVSTVM EQLKKSKTLF SLMQYSEEFR DATA SEQUENCE IHFTFKEFQN NPNPRSLVKP ITQLLGRTHT ATGIRKVVRE LFNITNGARK DATA SEQUENCE NAFKILVVIT DGEKFGDPLG YEDVIPEADR EGVIRYVIGV GDAFRSEKSR DATA SEQUENCE QELNTIASKP PRDHVFQVNN FEALKTIQNQ LREKIFA 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 132 D HA 0.000 nan 4.640 nan 0.000 0.175 132 D C 0.000 176.396 176.300 0.160 0.000 2.045 132 D CA 0.000 54.040 54.000 0.067 0.000 0.868 132 D CB 0.000 40.864 40.800 0.107 0.000 0.688 133 S N 0.577 116.343 115.700 0.109 0.000 2.605 133 S HA 0.538 5.009 4.470 0.001 0.000 0.308 133 S C -1.883 172.682 174.600 -0.059 0.000 1.113 133 S CA -0.674 57.590 58.200 0.106 0.000 1.049 133 S CB 1.757 65.008 63.200 0.085 0.000 1.001 133 S HN 0.192 nan 8.310 nan 0.000 0.480 134 D N 2.666 123.031 120.400 -0.058 0.000 2.454 134 D HA 0.394 5.034 4.640 0.001 0.000 0.225 134 D C -0.496 175.915 176.300 0.185 0.000 1.081 134 D CA -0.166 53.698 54.000 -0.227 0.000 0.864 134 D CB 0.664 41.167 40.800 -0.495 0.000 1.040 134 D HN 0.397 nan 8.370 nan 0.000 0.517 135 I N 1.978 122.665 120.570 0.195 0.000 2.330 135 I HA 0.493 4.664 4.170 0.001 0.000 0.286 135 I C 0.444 176.782 176.117 0.369 0.000 1.025 135 I CA -0.824 60.623 61.300 0.245 0.000 1.197 135 I CB 1.317 39.344 38.000 0.046 0.000 1.358 135 I HN 0.207 nan 8.210 nan 0.000 0.467 136 A N 6.478 129.460 122.820 0.270 0.000 2.282 136 A HA 0.861 5.181 4.320 0.001 0.000 0.319 136 A C -1.067 176.485 177.584 -0.054 0.000 1.121 136 A CA -0.240 51.817 52.037 0.033 0.000 0.836 136 A CB 0.739 19.613 19.000 -0.209 0.000 1.146 136 A HN 0.547 nan 8.150 nan 0.000 0.494 137 F N -0.245 119.703 119.950 -0.004 0.000 2.556 137 F HA 0.555 5.082 4.527 0.001 0.000 0.314 137 F C -0.474 175.358 175.800 0.054 0.000 1.106 137 F CA -0.540 57.497 58.000 0.061 0.000 0.911 137 F CB 2.358 41.383 39.000 0.041 0.000 1.190 137 F HN 0.385 nan 8.300 nan 0.000 0.448 138 L N 6.155 127.554 121.223 0.293 0.000 2.377 138 L HA 0.621 4.962 4.340 0.001 0.000 0.270 138 L C -0.870 176.261 176.870 0.436 0.000 0.991 138 L CA -0.548 54.482 54.840 0.316 0.000 0.851 138 L CB 0.800 42.998 42.059 0.232 0.000 1.218 138 L HN 0.488 nan 8.230 nan 0.000 0.420 139 I N 0.581 121.396 120.570 0.408 0.000 2.336 139 I HA 0.491 4.661 4.170 0.001 0.000 0.292 139 I C -0.286 175.922 176.117 0.151 0.000 0.991 139 I CA -0.605 60.888 61.300 0.321 0.000 1.227 139 I CB 1.387 39.516 38.000 0.215 0.000 1.366 139 I HN 0.455 nan 8.210 nan 0.000 0.466 140 D N 5.288 125.706 120.400 0.031 0.000 2.382 140 D HA 0.171 4.811 4.640 0.001 0.000 0.259 140 D C 0.781 177.039 176.300 -0.071 0.000 1.224 140 D CA 0.133 53.905 54.000 -0.381 0.000 0.894 140 D CB 1.458 42.246 40.800 -0.021 0.000 1.127 140 D HN 0.873 nan 8.370 nan 0.000 0.487 141 G N 2.508 111.214 108.800 -0.157 0.000 3.936 141 G HA2 0.137 4.098 3.960 0.001 0.000 0.296 141 G HA3 0.137 4.098 3.960 0.001 0.000 0.296 141 G C 0.446 175.274 174.900 -0.120 0.000 1.121 141 G CA -0.192 44.920 45.100 0.020 0.000 0.899 141 G HN 0.482 nan 8.290 nan 0.000 0.542 142 S N -0.938 114.703 115.700 -0.099 0.000 2.579 142 S HA 0.378 4.849 4.470 0.001 0.000 0.275 142 S C 1.758 176.319 174.600 -0.066 0.000 1.345 142 S CA 0.255 58.410 58.200 -0.075 0.000 1.031 142 S CB 1.635 64.828 63.200 -0.013 0.000 0.892 142 S HN 0.303 nan 8.310 nan 0.000 0.529 143 G N 0.836 109.598 108.800 -0.064 0.000 2.501 143 G HA2 -0.187 3.773 3.960 0.001 0.000 0.220 143 G HA3 -0.187 3.773 3.960 0.001 0.000 0.220 143 G C 1.427 176.303 174.900 -0.041 0.000 1.114 143 G CA 0.788 45.849 45.100 -0.065 0.000 0.757 143 G HN 1.035 nan 8.290 nan 0.000 0.559 144 S N -0.250 115.444 115.700 -0.010 0.000 2.489 144 S HA 0.186 4.656 4.470 0.001 0.000 0.228 144 S C 0.971 175.584 174.600 0.022 0.000 0.995 144 S CA -0.222 57.984 58.200 0.010 0.000 0.934 144 S CB -0.046 63.172 63.200 0.030 0.000 0.771 144 S HN 0.237 nan 8.310 nan 0.000 0.522 145 I N 4.085 124.659 120.570 0.007 0.000 2.347 145 I HA 0.257 4.428 4.170 0.001 0.000 0.294 145 I C 0.407 176.474 176.117 -0.083 0.000 1.090 145 I CA -0.816 60.458 61.300 -0.042 0.000 1.314 145 I CB 0.368 38.332 38.000 -0.060 0.000 1.423 145 I HN 0.322 nan 8.210 nan 0.000 0.503 146 I N 5.083 125.613 120.570 -0.066 0.000 2.938 146 I HA 0.164 4.335 4.170 0.001 0.000 0.285 146 I C -1.709 174.384 176.117 -0.040 0.000 1.182 146 I CA -1.247 60.026 61.300 -0.045 0.000 1.388 146 I CB -0.148 37.846 38.000 -0.010 0.000 1.390 146 I HN 0.328 nan 8.210 nan 0.000 0.600 147 P HA -0.273 nan 4.420 nan 0.000 0.217 147 P C 1.478 178.839 177.300 0.102 0.000 1.158 147 P CA 1.848 64.955 63.100 0.012 0.000 0.887 147 P CB -0.145 31.547 31.700 -0.013 0.000 0.792 148 H N -0.515 118.538 119.070 -0.028 0.000 2.421 148 H HA -0.103 4.453 4.556 0.001 0.000 0.298 148 H C 1.456 176.745 175.328 -0.066 0.000 1.087 148 H CA 1.464 57.496 56.048 -0.027 0.000 1.330 148 H CB -0.732 29.019 29.762 -0.018 0.000 1.388 148 H HN 0.044 nan 8.280 nan 0.000 0.526 149 D N -0.694 119.657 120.400 -0.082 0.000 2.183 149 D HA -0.130 4.510 4.640 0.001 0.000 0.203 149 D C 2.034 178.035 176.300 -0.499 0.000 0.969 149 D CA 0.405 54.176 54.000 -0.381 0.000 0.842 149 D CB -0.523 39.929 40.800 -0.579 0.000 0.957 149 D HN 0.297 nan 8.370 nan 0.000 0.484 150 F N 2.092 121.793 119.950 -0.416 0.000 2.102 150 F HA -0.124 4.404 4.527 0.001 0.000 0.298 150 F C 2.279 177.994 175.800 -0.142 0.000 1.105 150 F CA 1.402 59.224 58.000 -0.297 0.000 1.239 150 F CB 0.045 38.932 39.000 -0.187 0.000 0.991 150 F HN -0.193 nan 8.300 nan 0.000 0.474 151 R N -0.259 120.256 120.500 0.025 0.000 2.120 151 R HA -0.118 4.223 4.340 0.001 0.000 0.234 151 R C 2.288 178.570 176.300 -0.031 0.000 1.123 151 R CA 1.412 57.510 56.100 -0.003 0.000 0.975 151 R CB -0.345 30.015 30.300 0.100 0.000 0.866 151 R HN 0.284 nan 8.270 nan 0.000 0.446 152 R N 0.167 120.660 120.500 -0.012 0.000 2.115 152 R HA -0.041 4.300 4.340 0.001 0.000 0.230 152 R C 2.277 178.606 176.300 0.049 0.000 1.111 152 R CA 1.227 57.340 56.100 0.021 0.000 0.976 152 R CB -0.145 30.162 30.300 0.012 0.000 0.870 152 R HN 0.212 nan 8.270 nan 0.000 0.445 153 M N 0.775 120.358 119.600 -0.027 0.000 2.156 153 M HA -0.137 4.343 4.480 0.001 0.000 0.264 153 M C 1.527 177.791 176.300 -0.060 0.000 1.067 153 M CA 1.671 56.996 55.300 0.041 0.000 1.131 153 M CB 0.169 32.769 32.600 -0.000 0.000 1.368 153 M HN -0.074 nan 8.290 nan 0.000 0.416 154 K N 0.122 120.378 120.400 -0.240 0.000 2.097 154 K HA -0.151 4.170 4.320 0.001 0.000 0.206 154 K C 1.751 178.282 176.600 -0.115 0.000 1.049 154 K CA 1.593 57.745 56.287 -0.225 0.000 0.933 154 K CB -0.170 32.161 32.500 -0.281 0.000 0.717 154 K HN 0.549 nan 8.250 nan 0.000 0.442 155 E N 0.244 120.414 120.200 -0.050 0.000 2.051 155 E HA -0.191 4.160 4.350 0.001 0.000 0.192 155 E C 1.864 178.461 176.600 -0.004 0.000 0.991 155 E CA 1.054 57.441 56.400 -0.021 0.000 0.799 155 E CB -0.191 29.522 29.700 0.021 0.000 0.748 155 E HN 0.226 nan 8.360 nan 0.000 0.449 156 F N 1.801 121.698 119.950 -0.089 0.000 2.102 156 F HA -0.231 4.297 4.527 0.001 0.000 0.298 156 F C 2.341 178.053 175.800 -0.147 0.000 1.105 156 F CA 1.577 59.526 58.000 -0.086 0.000 1.239 156 F CB -0.294 38.682 39.000 -0.039 0.000 0.991 156 F HN -0.087 nan 8.300 nan 0.000 0.474 157 V N -1.916 117.926 119.914 -0.119 0.000 2.343 157 V HA -0.208 3.912 4.120 0.001 0.000 0.247 157 V C 2.218 178.012 176.094 -0.500 0.000 1.051 157 V CA 2.168 64.208 62.300 -0.433 0.000 1.036 157 V CB -1.413 30.106 31.823 -0.507 0.000 0.654 157 V HN 0.345 nan 8.190 nan 0.000 0.451 158 S N 0.805 116.310 115.700 -0.326 0.000 2.359 158 S HA -0.200 4.271 4.470 0.001 0.000 0.224 158 S C 2.019 176.445 174.600 -0.290 0.000 1.035 158 S CA 2.228 60.259 58.200 -0.281 0.000 1.018 158 S CB -0.837 62.254 63.200 -0.182 0.000 0.876 158 S HN 0.799 nan 8.310 nan 0.000 0.448 159 T N 2.038 116.425 114.554 -0.278 0.000 2.746 159 T HA -0.060 4.290 4.350 0.001 0.000 0.267 159 T C 1.935 176.439 174.700 -0.327 0.000 1.039 159 T CA 1.284 63.227 62.100 -0.262 0.000 1.142 159 T CB -0.437 68.289 68.868 -0.235 0.000 0.866 159 T HN 0.191 nan 8.240 nan 0.000 0.444 160 V N 1.362 120.986 119.914 -0.483 0.000 2.358 160 V HA -0.127 3.993 4.120 0.001 0.000 0.246 160 V C 2.488 178.394 176.094 -0.313 0.000 1.047 160 V CA 1.510 63.549 62.300 -0.434 0.000 1.035 160 V CB -0.577 30.925 31.823 -0.535 0.000 0.658 160 V HN 0.478 nan 8.190 nan 0.000 0.452 161 M N -0.607 118.715 119.600 -0.463 0.000 2.117 161 M HA -0.200 4.280 4.480 0.001 0.000 0.262 161 M C 2.231 178.278 176.300 -0.421 0.000 1.065 161 M CA 1.858 56.696 55.300 -0.770 0.000 1.114 161 M CB -0.501 31.477 32.600 -1.036 0.000 1.361 161 M HN 0.394 nan 8.290 nan 0.000 0.408 162 E N 0.115 120.165 120.200 -0.249 0.000 2.051 162 E HA -0.240 4.110 4.350 0.001 0.000 0.192 162 E C 2.037 178.633 176.600 -0.006 0.000 0.991 162 E CA 1.232 57.579 56.400 -0.089 0.000 0.799 162 E CB -0.190 29.453 29.700 -0.094 0.000 0.748 162 E HN 0.593 nan 8.360 nan 0.000 0.449 163 Q N 0.148 119.921 119.800 -0.045 0.000 2.170 163 Q HA -0.099 4.242 4.340 0.001 0.000 0.203 163 Q C 2.109 178.183 176.000 0.124 0.000 0.976 163 Q CA 0.883 56.694 55.803 0.015 0.000 0.858 163 Q CB 0.059 28.759 28.738 -0.062 0.000 0.907 163 Q HN 0.305 nan 8.270 nan 0.000 0.433 164 L N 0.196 121.485 121.223 0.111 0.000 2.509 164 L HA 0.058 4.398 4.340 0.001 0.000 0.222 164 L C 0.963 178.134 176.870 0.502 0.000 1.123 164 L CA -0.068 54.937 54.840 0.274 0.000 0.856 164 L CB 0.014 42.205 42.059 0.219 0.000 0.985 164 L HN -0.011 nan 8.230 nan 0.000 0.456 165 K N 2.615 123.287 120.400 0.453 0.000 2.472 165 K HA 0.068 4.388 4.320 0.001 0.000 0.280 165 K C -0.642 176.157 176.600 0.333 0.000 1.028 165 K CA 0.881 57.467 56.287 0.498 0.000 1.045 165 K CB 0.408 33.155 32.500 0.412 0.000 0.902 165 K HN 0.142 nan 8.250 nan 0.000 0.478 166 K N 0.954 121.528 120.400 0.290 0.000 2.536 166 K HA 0.110 4.430 4.320 0.001 0.000 0.269 166 K C 1.203 177.904 176.600 0.167 0.000 0.965 166 K CA -0.488 55.909 56.287 0.183 0.000 0.860 166 K CB 1.420 34.006 32.500 0.143 0.000 1.423 166 K HN 0.578 nan 8.250 nan 0.000 0.438 167 S N 0.535 116.306 115.700 0.118 0.000 2.374 167 S HA -0.158 4.312 4.470 0.001 0.000 0.227 167 S C 1.263 175.925 174.600 0.104 0.000 1.037 167 S CA 1.070 59.333 58.200 0.105 0.000 1.024 167 S CB -0.092 63.150 63.200 0.069 0.000 0.861 167 S HN 0.433 nan 8.310 nan 0.000 0.456 168 K N 1.787 122.238 120.400 0.086 0.000 2.437 168 K HA 0.247 4.567 4.320 0.001 0.000 0.198 168 K C -0.329 176.304 176.600 0.054 0.000 1.024 168 K CA 0.181 56.510 56.287 0.069 0.000 1.148 168 K CB 0.074 32.610 32.500 0.059 0.000 0.860 168 K HN 0.374 nan 8.250 nan 0.000 0.515 169 T N 1.476 116.065 114.554 0.058 0.000 2.779 169 T HA 0.479 4.829 4.350 0.001 0.000 0.280 169 T C -0.024 174.629 174.700 -0.078 0.000 0.987 169 T CA -0.458 61.600 62.100 -0.069 0.000 0.966 169 T CB 1.539 70.339 68.868 -0.113 0.000 0.933 169 T HN -0.048 nan 8.240 nan 0.000 0.442 170 L N 2.905 124.023 121.223 -0.174 0.000 2.319 170 L HA 0.729 5.069 4.340 0.001 0.000 0.267 170 L C -1.031 175.660 176.870 -0.298 0.000 1.011 170 L CA -1.017 53.836 54.840 0.022 0.000 0.818 170 L CB 1.610 43.844 42.059 0.292 0.000 1.316 170 L HN 0.548 nan 8.230 nan 0.000 0.432 171 F N -0.302 119.465 119.950 -0.304 0.000 2.593 171 F HA 0.646 5.173 4.527 0.001 0.000 0.320 171 F C 0.185 175.910 175.800 -0.124 0.000 1.060 171 F CA -0.537 57.372 58.000 -0.151 0.000 0.940 171 F CB 2.271 41.012 39.000 -0.433 0.000 1.268 171 F HN 0.288 nan 8.300 nan 0.000 0.475 172 S N 1.457 117.039 115.700 -0.198 0.000 2.550 172 S HA 0.819 5.290 4.470 0.001 0.000 0.270 172 S C -2.082 172.072 174.600 -0.743 0.000 1.145 172 S CA -0.553 57.193 58.200 -0.756 0.000 0.852 172 S CB 1.498 63.724 63.200 -1.623 0.000 1.119 172 S HN 0.686 nan 8.310 nan 0.000 0.465 173 L N 3.826 124.399 121.223 -1.083 0.000 2.455 173 L HA 0.758 5.098 4.340 0.001 0.000 0.264 173 L C -1.157 175.500 176.870 -0.355 0.000 0.968 173 L CA -0.436 54.010 54.840 -0.656 0.000 0.827 173 L CB 1.895 43.470 42.059 -0.807 0.000 1.317 173 L HN 0.882 nan 8.230 nan 0.000 0.407 174 M N 4.091 123.626 119.600 -0.109 0.000 2.464 174 M HA 0.450 4.931 4.480 0.001 0.000 0.308 174 M C -1.642 174.746 176.300 0.147 0.000 1.127 174 M CA -0.349 54.934 55.300 -0.029 0.000 0.913 174 M CB 2.049 34.661 32.600 0.020 0.000 1.689 174 M HN 0.721 nan 8.290 nan 0.000 0.445 175 Q N 3.565 123.444 119.800 0.132 0.000 2.306 175 Q HA 0.548 4.889 4.340 0.001 0.000 0.265 175 Q C -2.172 173.977 176.000 0.249 0.000 1.022 175 Q CA -0.664 55.292 55.803 0.255 0.000 0.853 175 Q CB 2.167 31.140 28.738 0.393 0.000 1.327 175 Q HN 0.749 nan 8.270 nan 0.000 0.449 176 Y N 0.143 120.517 120.300 0.124 0.000 2.562 176 Y HA 0.688 5.238 4.550 0.000 0.000 0.345 176 Y C -0.684 175.170 175.900 -0.076 0.000 1.045 176 Y CA -0.189 57.903 58.100 -0.014 0.000 1.028 176 Y CB 1.415 40.037 38.460 0.269 0.000 1.297 176 Y HN 0.690 nan 8.280 nan 0.000 0.463 177 S N 1.065 116.589 115.700 -0.295 0.000 4.569 177 S HA 0.174 4.644 4.470 0.001 0.000 0.161 177 S C 0.318 174.701 174.600 -0.362 0.000 1.104 177 S CA 0.111 58.151 58.200 -0.267 0.000 1.153 177 S CB 0.042 63.087 63.200 -0.258 0.000 2.018 177 S HN 0.821 nan 8.310 nan 0.000 0.800 178 E N 1.071 120.930 120.200 -0.568 0.000 2.526 178 E HA 0.437 4.788 4.350 0.001 0.000 0.208 178 E C -0.312 175.841 176.600 -0.745 0.000 0.997 178 E CA -0.240 55.608 56.400 -0.920 0.000 0.961 178 E CB 0.423 29.748 29.700 -0.625 0.000 1.030 178 E HN 0.591 nan 8.360 nan 0.000 0.483 179 E N 0.300 120.013 120.200 -0.810 0.000 2.299 179 E HA 0.553 4.903 4.350 0.001 0.000 0.265 179 E C -1.412 174.530 176.600 -1.098 0.000 0.911 179 E CA -0.921 55.063 56.400 -0.695 0.000 0.789 179 E CB 1.747 31.263 29.700 -0.306 0.000 1.246 179 E HN -0.014 nan 8.360 nan 0.000 0.427 180 F N 0.598 120.566 119.950 0.029 0.000 2.539 180 F HA 0.532 5.059 4.527 0.000 0.000 0.318 180 F C -0.251 175.532 175.800 -0.028 0.000 1.135 180 F CA -0.845 57.178 58.000 0.040 0.000 0.915 180 F CB 1.740 40.769 39.000 0.049 0.000 1.176 180 F HN 0.076 nan 8.300 nan 0.000 0.440 181 R N 2.744 123.251 120.500 0.012 0.000 2.513 181 R HA 0.612 4.953 4.340 0.001 0.000 0.301 181 R C -1.176 174.908 176.300 -0.359 0.000 0.968 181 R CA -0.510 55.484 56.100 -0.177 0.000 0.872 181 R CB 1.532 31.676 30.300 -0.260 0.000 1.177 181 R HN 0.656 nan 8.270 nan 0.000 0.444 182 I N 4.292 124.718 120.570 -0.240 0.000 2.337 182 I HA 0.106 4.277 4.170 0.001 0.000 0.291 182 I C 0.698 176.674 176.117 -0.234 0.000 1.046 182 I CA -0.021 61.145 61.300 -0.223 0.000 1.324 182 I CB 1.041 38.976 38.000 -0.108 0.000 1.409 182 I HN 0.786 nan 8.210 nan 0.000 0.494 183 H N 6.024 125.072 119.070 -0.037 0.000 2.465 183 H HA 0.160 4.717 4.556 0.001 0.000 0.289 183 H C -0.640 174.832 175.328 0.240 0.000 1.022 183 H CA 0.665 56.762 56.048 0.082 0.000 1.340 183 H CB 0.369 30.198 29.762 0.111 0.000 1.437 183 H HN 0.563 nan 8.280 nan 0.000 0.539 184 F N -1.131 118.878 119.950 0.097 0.000 2.654 184 F HA 0.392 4.920 4.527 0.001 0.000 0.314 184 F C -0.594 175.189 175.800 -0.028 0.000 1.116 184 F CA -1.468 56.572 58.000 0.068 0.000 1.017 184 F CB 0.647 39.725 39.000 0.129 0.000 1.285 184 F HN -0.187 nan 8.300 nan 0.000 0.448 185 T N -1.320 113.321 114.554 0.146 0.000 2.912 185 T HA 0.452 4.802 4.350 0.001 0.000 0.280 185 T C 0.514 175.282 174.700 0.113 0.000 0.989 185 T CA -0.388 61.700 62.100 -0.019 0.000 0.995 185 T CB 0.922 69.826 68.868 0.060 0.000 1.077 185 T HN 0.482 nan 8.240 nan 0.000 0.531 186 F N 0.262 120.315 119.950 0.172 0.000 2.171 186 F HA 0.100 4.628 4.527 0.001 0.000 0.300 186 F C 2.599 178.557 175.800 0.263 0.000 1.090 186 F CA 1.291 59.422 58.000 0.218 0.000 1.293 186 F CB -0.527 38.538 39.000 0.108 0.000 1.013 186 F HN 0.632 nan 8.300 nan 0.000 0.486 187 K N 0.728 121.342 120.400 0.357 0.000 2.002 187 K HA -0.211 4.109 4.320 0.001 0.000 0.209 187 K C 1.936 178.669 176.600 0.223 0.000 1.048 187 K CA 1.970 58.404 56.287 0.245 0.000 0.930 187 K CB -0.223 32.384 32.500 0.178 0.000 0.714 187 K HN 0.255 nan 8.250 nan 0.000 0.438 188 E N -0.460 119.873 120.200 0.223 0.000 2.153 188 E HA -0.206 4.145 4.350 0.001 0.000 0.194 188 E C 1.839 178.554 176.600 0.192 0.000 0.988 188 E CA 1.172 57.683 56.400 0.185 0.000 0.811 188 E CB -0.177 29.641 29.700 0.197 0.000 0.746 188 E HN 0.349 nan 8.360 nan 0.000 0.466 189 F N 1.754 121.812 119.950 0.181 0.000 2.206 189 F HA -0.147 4.381 4.527 0.001 0.000 0.298 189 F C 2.441 178.322 175.800 0.135 0.000 1.090 189 F CA 1.393 59.480 58.000 0.146 0.000 1.323 189 F CB 0.030 39.216 39.000 0.309 0.000 1.028 189 F HN -0.107 nan 8.300 nan 0.000 0.492 190 Q N 0.144 120.098 119.800 0.256 0.000 2.170 190 Q HA -0.212 4.128 4.340 0.001 0.000 0.203 190 Q C 1.391 177.383 176.000 -0.014 0.000 0.976 190 Q CA 1.723 57.604 55.803 0.131 0.000 0.858 190 Q CB -0.154 28.699 28.738 0.191 0.000 0.907 190 Q HN 0.347 nan 8.270 nan 0.000 0.433 191 N N 0.480 119.176 118.700 -0.005 0.000 2.463 191 N HA -0.043 4.697 4.740 0.001 0.000 0.181 191 N C -0.272 175.182 175.510 -0.092 0.000 1.078 191 N CA 0.489 53.521 53.050 -0.029 0.000 0.902 191 N CB 0.362 38.855 38.487 0.010 0.000 0.970 191 N HN 0.130 nan 8.380 nan 0.000 0.451 192 N N -0.249 118.340 118.700 -0.184 0.000 2.732 192 N HA 0.119 4.859 4.740 0.001 0.000 0.230 192 N C -2.876 172.335 175.510 -0.499 0.000 1.487 192 N CA -1.182 51.722 53.050 -0.244 0.000 0.765 192 N CB 0.865 39.257 38.487 -0.159 0.000 1.384 192 N HN -0.115 nan 8.380 nan 0.000 0.530 193 P HA 0.104 nan 4.420 nan 0.000 0.249 193 P C -0.681 176.291 177.300 -0.546 0.000 1.686 193 P CA 0.056 62.483 63.100 -1.121 0.000 0.873 193 P CB -0.585 30.724 31.700 -0.652 0.000 1.828 194 N N 1.465 119.926 118.700 -0.398 0.000 2.626 194 N HA 0.238 4.979 4.740 0.001 0.000 0.242 194 N C -1.900 173.510 175.510 -0.167 0.000 1.005 194 N CA -2.631 50.302 53.050 -0.195 0.000 0.905 194 N CB 1.206 39.594 38.487 -0.165 0.000 1.128 194 N HN -0.154 nan 8.380 nan 0.000 0.512 195 P HA -0.155 nan 4.420 nan 0.000 0.215 195 P C 1.015 178.205 177.300 -0.184 0.000 1.163 195 P CA 1.625 64.637 63.100 -0.147 0.000 0.894 195 P CB 0.329 31.927 31.700 -0.171 0.000 0.791 196 R N -0.402 120.013 120.500 -0.141 0.000 2.105 196 R HA -0.099 4.241 4.340 0.001 0.000 0.239 196 R C 2.487 178.719 176.300 -0.113 0.000 1.135 196 R CA 1.921 57.949 56.100 -0.120 0.000 0.967 196 R CB -1.108 29.136 30.300 -0.094 0.000 0.861 196 R HN 0.331 nan 8.270 nan 0.000 0.442 197 S N 0.626 116.253 115.700 -0.122 0.000 2.436 197 S HA -0.004 4.466 4.470 0.001 0.000 0.228 197 S C 1.989 176.515 174.600 -0.122 0.000 1.014 197 S CA 0.533 58.669 58.200 -0.107 0.000 0.950 197 S CB -0.104 63.035 63.200 -0.101 0.000 0.784 197 S HN 0.222 nan 8.310 nan 0.000 0.504 198 L N 0.773 121.878 121.223 -0.197 0.000 2.209 198 L HA 0.093 4.434 4.340 0.001 0.000 0.207 198 L C 2.509 179.314 176.870 -0.108 0.000 1.094 198 L CA 0.597 55.288 54.840 -0.248 0.000 0.790 198 L CB -0.322 41.327 42.059 -0.683 0.000 0.932 198 L HN 0.254 nan 8.230 nan 0.000 0.447 199 V N -0.538 119.312 119.914 -0.106 0.000 2.446 199 V HA -0.160 3.960 4.120 0.001 0.000 0.244 199 V C 2.403 178.459 176.094 -0.064 0.000 1.039 199 V CA 1.122 63.400 62.300 -0.036 0.000 1.045 199 V CB -0.282 31.494 31.823 -0.078 0.000 0.681 199 V HN 0.290 nan 8.190 nan 0.000 0.459 200 K N 1.487 121.845 120.400 -0.070 0.000 2.052 200 K HA -0.200 4.120 4.320 0.001 0.000 0.215 200 K C -0.095 176.483 176.600 -0.037 0.000 1.053 200 K CA 2.473 58.727 56.287 -0.054 0.000 0.934 200 K CB -1.468 31.001 32.500 -0.052 0.000 0.717 200 K HN 0.457 nan 8.250 nan 0.000 0.450 201 P HA -0.071 nan 4.420 nan 0.000 0.230 201 P C -0.077 177.206 177.300 -0.030 0.000 1.158 201 P CA 0.626 63.714 63.100 -0.019 0.000 0.769 201 P CB -0.172 31.524 31.700 -0.007 0.000 0.807 202 I N 1.584 122.109 120.570 -0.077 0.000 2.683 202 I HA -0.012 4.159 4.170 0.001 0.000 0.286 202 I C 0.877 177.019 176.117 0.043 0.000 1.175 202 I CA 0.569 61.767 61.300 -0.170 0.000 1.429 202 I CB 0.192 37.995 38.000 -0.328 0.000 1.371 202 I HN 0.020 nan 8.210 nan 0.000 0.569 203 T N 2.799 117.369 114.554 0.026 0.000 2.856 203 T HA 0.303 4.653 4.350 0.001 0.000 0.283 203 T C -0.453 174.178 174.700 -0.114 0.000 1.008 203 T CA -0.944 61.165 62.100 0.015 0.000 0.997 203 T CB 1.711 70.562 68.868 -0.029 0.000 0.992 203 T HN 0.586 nan 8.240 nan 0.000 0.454 204 Q N 1.616 121.071 119.800 -0.576 0.000 2.286 204 Q HA 0.146 4.486 4.340 0.001 0.000 0.290 204 Q C 0.596 176.380 176.000 -0.360 0.000 1.049 204 Q CA -0.095 55.174 55.803 -0.890 0.000 0.923 204 Q CB 0.389 28.366 28.738 -1.269 0.000 1.183 204 Q HN 0.757 nan 8.270 nan 0.000 0.383 205 L N 4.206 125.287 121.223 -0.237 0.000 2.270 205 L HA 0.069 4.410 4.340 0.001 0.000 0.210 205 L C 0.530 177.297 176.870 -0.172 0.000 1.104 205 L CA 0.253 55.002 54.840 -0.151 0.000 0.804 205 L CB -0.293 41.692 42.059 -0.123 0.000 0.937 205 L HN 0.736 nan 8.230 nan 0.000 0.450 206 L N -1.564 119.537 121.223 -0.204 0.000 0.587 206 L HA -0.162 4.179 4.340 0.001 0.000 0.356 206 L C 0.391 177.180 176.870 -0.136 0.000 0.981 206 L CA 0.562 55.304 54.840 -0.164 0.000 1.223 206 L CB -1.548 40.426 42.059 -0.141 0.000 0.020 206 L HN 0.425 nan 8.230 nan 0.000 0.091 207 G N 0.001 108.742 108.800 -0.097 0.000 2.396 207 G HA2 -0.068 3.892 3.960 0.001 0.000 0.254 207 G HA3 -0.068 3.892 3.960 0.001 0.000 0.254 207 G C -0.719 174.159 174.900 -0.037 0.000 1.248 207 G CA 0.005 45.056 45.100 -0.082 0.000 1.033 207 G HN 0.793 nan 8.290 nan 0.000 0.502 208 R N -1.117 119.372 120.500 -0.018 0.000 2.527 208 R HA 0.673 5.013 4.340 0.001 0.000 0.236 208 R C -0.105 176.272 176.300 0.128 0.000 1.257 208 R CA 0.211 56.377 56.100 0.111 0.000 1.088 208 R CB 0.213 30.643 30.300 0.218 0.000 1.396 208 R HN 0.483 nan 8.270 nan 0.000 0.571 209 T N 1.345 116.095 114.554 0.326 0.000 3.060 209 T HA 0.206 4.556 4.350 0.001 0.000 0.367 209 T C -1.084 173.996 174.700 0.632 0.000 1.229 209 T CA -0.573 61.793 62.100 0.443 0.000 1.104 209 T CB 0.283 69.395 68.868 0.407 0.000 1.083 209 T HN 0.366 nan 8.240 nan 0.000 0.524 210 H N 1.906 121.237 119.070 0.434 0.000 2.680 210 H HA 0.261 4.817 4.556 0.001 0.000 0.224 210 H C 1.568 177.023 175.328 0.212 0.000 1.866 210 H CA -0.929 55.314 56.048 0.326 0.000 1.302 210 H CB -0.294 29.733 29.762 0.441 0.000 1.709 210 H HN 0.459 nan 8.280 nan 0.000 0.537 211 T N -0.445 114.238 114.554 0.215 0.000 2.720 211 T HA -0.205 4.146 4.350 0.001 0.000 0.268 211 T C 2.340 177.002 174.700 -0.064 0.000 1.037 211 T CA 1.400 63.452 62.100 -0.080 0.000 1.144 211 T CB 0.050 69.071 68.868 0.255 0.000 0.864 211 T HN 0.600 nan 8.240 nan 0.000 0.444 212 A N 1.502 124.245 122.820 -0.128 0.000 1.877 212 A HA -0.123 4.197 4.320 0.001 0.000 0.216 212 A C 2.597 180.114 177.584 -0.112 0.000 1.186 212 A CA 2.054 54.000 52.037 -0.152 0.000 0.620 212 A CB -1.302 17.452 19.000 -0.410 0.000 0.822 212 A HN 0.464 nan 8.150 nan 0.000 0.443 213 T N -0.264 114.217 114.554 -0.122 0.000 2.821 213 T HA -0.013 4.338 4.350 0.001 0.000 0.267 213 T C 1.942 176.417 174.700 -0.375 0.000 1.046 213 T CA 1.330 63.296 62.100 -0.224 0.000 1.139 213 T CB -0.581 68.181 68.868 -0.177 0.000 0.871 213 T HN 0.596 nan 8.240 nan 0.000 0.454 214 G N 1.763 110.424 108.800 -0.232 0.000 2.459 214 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 214 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 214 G C 1.559 176.365 174.900 -0.157 0.000 1.183 214 G CA 0.881 45.859 45.100 -0.204 0.000 0.776 214 G HN 0.598 nan 8.290 nan 0.000 0.552 215 I N -0.083 120.421 120.570 -0.109 0.000 2.493 215 I HA -0.032 4.138 4.170 0.001 0.000 0.254 215 I C 2.605 178.711 176.117 -0.018 0.000 1.160 215 I CA 1.562 62.850 61.300 -0.020 0.000 1.445 215 I CB -0.117 37.905 38.000 0.035 0.000 1.086 215 I HN 0.199 nan 8.210 nan 0.000 0.433 216 R N 1.317 121.776 120.500 -0.069 0.000 2.075 216 R HA -0.165 4.175 4.340 0.001 0.000 0.232 216 R C 2.221 178.478 176.300 -0.073 0.000 1.126 216 R CA 1.583 57.644 56.100 -0.066 0.000 0.963 216 R CB -0.177 30.063 30.300 -0.099 0.000 0.858 216 R HN 0.347 nan 8.270 nan 0.000 0.435 217 K N -0.053 120.258 120.400 -0.149 0.000 2.211 217 K HA -0.056 4.265 4.320 0.001 0.000 0.203 217 K C 1.976 178.548 176.600 -0.047 0.000 1.050 217 K CA 1.104 57.312 56.287 -0.132 0.000 0.945 217 K CB 0.108 32.460 32.500 -0.248 0.000 0.732 217 K HN 0.052 nan 8.250 nan 0.000 0.451 218 V N 0.765 120.670 119.914 -0.014 0.000 2.244 218 V HA -0.224 3.897 4.120 0.001 0.000 0.244 218 V C 2.228 178.419 176.094 0.162 0.000 1.042 218 V CA 1.461 63.779 62.300 0.031 0.000 1.006 218 V CB -0.189 31.681 31.823 0.078 0.000 0.641 218 V HN 0.057 nan 8.190 nan 0.000 0.446 219 V N 0.037 120.076 119.914 0.208 0.000 2.287 219 V HA -0.294 3.826 4.120 0.001 0.000 0.248 219 V C 2.535 178.751 176.094 0.203 0.000 1.053 219 V CA 2.330 64.791 62.300 0.268 0.000 1.027 219 V CB -0.781 31.113 31.823 0.117 0.000 0.646 219 V HN 0.484 nan 8.190 nan 0.000 0.447 220 R N -0.774 119.784 120.500 0.098 0.000 2.119 220 R HA -0.032 4.308 4.340 0.001 0.000 0.222 220 R C 2.144 178.483 176.300 0.064 0.000 1.088 220 R CA 1.209 57.349 56.100 0.066 0.000 0.984 220 R CB -0.020 30.290 30.300 0.018 0.000 0.884 220 R HN 0.627 nan 8.270 nan 0.000 0.447 221 E N 0.051 120.277 120.200 0.044 0.000 2.207 221 E HA 0.083 4.433 4.350 0.001 0.000 0.197 221 E C 1.998 178.607 176.600 0.016 0.000 0.914 221 E CA 0.032 56.446 56.400 0.024 0.000 0.914 221 E CB 0.206 29.900 29.700 -0.009 0.000 0.893 221 E HN 0.079 nan 8.360 nan 0.000 0.479 222 L N 0.379 121.573 121.223 -0.049 0.000 2.017 222 L HA -0.104 4.237 4.340 0.001 0.000 0.208 222 L C 1.522 178.367 176.870 -0.042 0.000 1.073 222 L CA 1.165 55.895 54.840 -0.184 0.000 0.745 222 L CB -0.245 41.566 42.059 -0.413 0.000 0.894 222 L HN 0.115 nan 8.230 nan 0.000 0.432 223 F N 0.019 120.102 119.950 0.222 0.000 2.696 223 F HA 0.092 4.620 4.527 0.000 0.000 0.296 223 F C 0.905 176.777 175.800 0.119 0.000 1.181 223 F CA -0.449 57.678 58.000 0.213 0.000 1.411 223 F CB -0.850 38.226 39.000 0.127 0.000 1.014 223 F HN 0.057 nan 8.300 nan 0.000 0.512 224 N N 0.988 119.825 118.700 0.227 0.000 2.455 224 N HA 0.123 4.863 4.740 0.001 0.000 0.280 224 N C 1.228 176.820 175.510 0.137 0.000 1.055 224 N CA -0.174 52.965 53.050 0.148 0.000 0.961 224 N CB 0.734 39.283 38.487 0.102 0.000 1.121 224 N HN -0.074 nan 8.380 nan 0.000 0.476 225 I N 1.874 122.504 120.570 0.100 0.000 2.315 225 I HA -0.256 3.915 4.170 0.001 0.000 0.251 225 I C 2.096 178.263 176.117 0.084 0.000 1.125 225 I CA 1.405 62.753 61.300 0.081 0.000 1.392 225 I CB -1.842 36.190 38.000 0.052 0.000 1.065 225 I HN 0.716 nan 8.210 nan 0.000 0.424 226 T N -2.235 112.365 114.554 0.077 0.000 3.007 226 T HA -0.118 4.233 4.350 0.001 0.000 0.270 226 T C 1.381 176.132 174.700 0.085 0.000 1.107 226 T CA 1.277 63.418 62.100 0.070 0.000 1.118 226 T CB -0.733 68.168 68.868 0.055 0.000 0.889 226 T HN 0.390 nan 8.240 nan 0.000 0.506 227 N N 0.356 119.123 118.700 0.110 0.000 2.270 227 N HA 0.394 5.135 4.740 0.001 0.000 0.198 227 N C 1.153 176.784 175.510 0.203 0.000 1.117 227 N CA 0.242 53.370 53.050 0.131 0.000 0.845 227 N CB 0.352 38.904 38.487 0.108 0.000 0.980 227 N HN 0.574 nan 8.380 nan 0.000 0.486 228 G N -0.018 108.895 108.800 0.187 0.000 2.176 228 G HA2 -0.244 3.717 3.960 0.001 0.000 0.232 228 G HA3 -0.244 3.717 3.960 0.001 0.000 0.232 228 G C 0.203 175.210 174.900 0.178 0.000 0.986 228 G CA -0.070 45.152 45.100 0.204 0.000 0.643 228 G HN 0.463 nan 8.290 nan 0.000 0.522 229 A N -0.097 122.823 122.820 0.167 0.000 2.462 229 A HA 0.730 5.050 4.320 0.001 0.000 0.243 229 A C 0.600 178.162 177.584 -0.038 0.000 1.076 229 A CA 0.305 52.319 52.037 -0.038 0.000 0.773 229 A CB 0.269 19.335 19.000 0.109 0.000 1.010 229 A HN 0.472 nan 8.150 nan 0.000 0.493 230 R N 1.377 121.809 120.500 -0.113 0.000 2.207 230 R HA 0.262 4.602 4.340 0.001 0.000 0.334 230 R C 0.222 176.482 176.300 -0.067 0.000 1.013 230 R CA -0.321 55.738 56.100 -0.068 0.000 0.858 230 R CB 1.079 31.333 30.300 -0.077 0.000 1.094 230 R HN 0.765 nan 8.270 nan 0.000 0.457 231 K N 2.451 122.826 120.400 -0.043 0.000 2.489 231 K HA -0.153 4.168 4.320 0.001 0.000 0.278 231 K C 0.094 176.644 176.600 -0.082 0.000 1.000 231 K CA 0.792 57.048 56.287 -0.050 0.000 1.012 231 K CB 0.137 32.617 32.500 -0.033 0.000 0.903 231 K HN 0.863 nan 8.250 nan 0.000 0.485 232 N N 0.644 119.276 118.700 -0.112 0.000 2.994 232 N HA -0.177 4.564 4.740 0.001 0.000 0.221 232 N C -0.950 174.417 175.510 -0.239 0.000 0.900 232 N CA 0.491 53.443 53.050 -0.163 0.000 1.008 232 N CB -0.818 37.589 38.487 -0.134 0.000 1.053 232 N HN 0.641 nan 8.380 nan 0.000 0.580 233 A N 0.492 123.197 122.820 -0.191 0.000 2.302 233 A HA 0.576 4.896 4.320 0.001 0.000 0.285 233 A C -0.087 177.387 177.584 -0.183 0.000 1.105 233 A CA -0.214 51.708 52.037 -0.191 0.000 0.816 233 A CB 0.109 19.037 19.000 -0.120 0.000 1.067 233 A HN 0.225 nan 8.150 nan 0.000 0.489 234 F N 1.595 121.506 119.950 -0.064 0.000 2.538 234 F HA 0.211 4.738 4.527 0.001 0.000 0.371 234 F C 0.917 176.666 175.800 -0.084 0.000 1.087 234 F CA 0.665 58.629 58.000 -0.059 0.000 1.250 234 F CB 0.691 39.681 39.000 -0.016 0.000 1.110 234 F HN 0.270 nan 8.300 nan 0.000 0.570 235 K N 5.559 125.971 120.400 0.020 0.000 2.240 235 K HA 0.573 4.893 4.320 0.001 0.000 0.271 235 K C -0.553 176.009 176.600 -0.064 0.000 1.018 235 K CA -0.240 55.927 56.287 -0.201 0.000 0.874 235 K CB 1.583 33.661 32.500 -0.703 0.000 1.098 235 K HN 0.554 nan 8.250 nan 0.000 0.458 236 I N 3.119 123.787 120.570 0.164 0.000 2.582 236 I HA 0.366 4.537 4.170 0.001 0.000 0.292 236 I C -1.041 175.276 176.117 0.334 0.000 1.066 236 I CA -1.283 60.147 61.300 0.217 0.000 1.053 236 I CB 2.050 40.173 38.000 0.206 0.000 1.241 236 I HN 0.249 nan 8.210 nan 0.000 0.421 237 L N 7.128 128.498 121.223 0.244 0.000 2.385 237 L HA 0.649 4.989 4.340 0.001 0.000 0.273 237 L C -1.263 175.675 176.870 0.114 0.000 0.990 237 L CA -0.450 54.503 54.840 0.188 0.000 0.821 237 L CB 1.940 44.136 42.059 0.228 0.000 1.279 237 L HN 0.311 nan 8.230 nan 0.000 0.412 238 V N 5.847 125.709 119.914 -0.086 0.000 2.357 238 V HA 0.506 4.627 4.120 0.001 0.000 0.284 238 V C -0.303 175.835 176.094 0.073 0.000 1.018 238 V CA -0.646 61.620 62.300 -0.055 0.000 0.841 238 V CB 1.627 33.205 31.823 -0.407 0.000 0.991 238 V HN 0.538 nan 8.190 nan 0.000 0.437 239 V N 6.776 126.784 119.914 0.158 0.000 2.472 239 V HA 0.545 4.666 4.120 0.001 0.000 0.290 239 V C -0.166 176.058 176.094 0.216 0.000 1.037 239 V CA -0.389 62.032 62.300 0.203 0.000 0.908 239 V CB 1.773 33.689 31.823 0.156 0.000 0.985 239 V HN 0.695 nan 8.190 nan 0.000 0.454 240 I N 3.824 124.558 120.570 0.273 0.000 2.447 240 I HA 0.569 4.739 4.170 0.001 0.000 0.287 240 I C -0.296 175.985 176.117 0.273 0.000 1.023 240 I CA -0.126 61.304 61.300 0.218 0.000 1.083 240 I CB 2.117 40.254 38.000 0.229 0.000 1.245 240 I HN 0.629 nan 8.210 nan 0.000 0.434 241 T N 2.768 117.459 114.554 0.229 0.000 2.900 241 T HA 0.266 4.616 4.350 0.001 0.000 0.303 241 T C -0.510 174.402 174.700 0.355 0.000 1.142 241 T CA -0.512 61.789 62.100 0.334 0.000 1.007 241 T CB 1.586 70.716 68.868 0.438 0.000 1.156 241 T HN 0.779 nan 8.240 nan 0.000 0.490 242 D N 1.396 122.014 120.400 0.363 0.000 2.479 242 D HA 0.328 4.969 4.640 0.001 0.000 0.218 242 D C 0.524 176.920 176.300 0.160 0.000 1.177 242 D CA -0.223 53.949 54.000 0.287 0.000 0.830 242 D CB 0.354 41.338 40.800 0.307 0.000 1.014 242 D HN 0.759 nan 8.370 nan 0.000 0.503 243 G N -0.226 108.711 108.800 0.229 0.000 2.673 243 G HA2 0.363 4.324 3.960 0.001 0.000 0.292 243 G HA3 0.363 4.324 3.960 0.001 0.000 0.292 243 G C -1.294 173.702 174.900 0.161 0.000 1.450 243 G CA -0.848 44.240 45.100 -0.020 0.000 0.837 243 G HN 0.014 nan 8.290 nan 0.000 0.505 244 E N 0.670 120.877 120.200 0.011 0.000 2.383 244 E HA 0.164 4.514 4.350 0.001 0.000 0.264 244 E C 0.320 177.103 176.600 0.304 0.000 1.050 244 E CA -0.272 56.265 56.400 0.229 0.000 0.896 244 E CB 1.312 31.087 29.700 0.124 0.000 0.982 244 E HN 0.475 nan 8.360 nan 0.000 0.424 245 K N 2.540 123.157 120.400 0.362 0.000 2.511 245 K HA -0.019 4.301 4.320 0.001 0.000 0.280 245 K C -1.186 175.600 176.600 0.310 0.000 1.008 245 K CA 0.507 56.974 56.287 0.300 0.000 1.050 245 K CB 0.238 32.811 32.500 0.122 0.000 0.889 245 K HN 0.410 nan 8.250 nan 0.000 0.484 246 F N 3.193 123.216 119.950 0.122 0.000 2.689 246 F HA 0.385 4.912 4.527 0.000 0.000 0.332 246 F C 0.320 176.178 175.800 0.097 0.000 1.209 246 F CA 0.357 58.406 58.000 0.082 0.000 1.028 246 F CB 1.624 40.676 39.000 0.086 0.000 1.291 246 F HN 0.714 nan 8.300 nan 0.000 0.500 247 G N 3.334 111.729 108.800 -0.675 0.000 2.176 247 G HA2 -0.216 3.744 3.960 0.001 0.000 0.232 247 G HA3 -0.216 3.744 3.960 0.001 0.000 0.232 247 G C -0.294 174.280 174.900 -0.544 0.000 0.986 247 G CA -0.029 44.744 45.100 -0.545 0.000 0.643 247 G HN 0.759 nan 8.290 nan 0.000 0.522 248 D N 1.326 121.359 120.400 -0.612 0.000 2.383 248 D HA 0.343 4.984 4.640 0.001 0.000 0.252 248 D C 0.022 176.059 176.300 -0.438 0.000 1.166 248 D CA -1.222 52.302 54.000 -0.793 0.000 0.879 248 D CB 1.479 42.014 40.800 -0.443 0.000 1.164 248 D HN 0.187 nan 8.370 nan 0.000 0.462 249 P HA -0.025 nan 4.420 nan 0.000 0.226 249 P C 0.264 177.469 177.300 -0.157 0.000 1.153 249 P CA 0.115 63.103 63.100 -0.187 0.000 0.777 249 P CB 0.535 32.169 31.700 -0.109 0.000 0.794 250 L N -0.108 121.006 121.223 -0.181 0.000 2.334 250 L HA 0.595 4.935 4.340 0.001 0.000 0.275 250 L C 1.008 177.752 176.870 -0.210 0.000 1.036 250 L CA -0.620 54.125 54.840 -0.158 0.000 0.807 250 L CB 0.895 42.870 42.059 -0.141 0.000 1.231 250 L HN -0.108 nan 8.230 nan 0.000 0.438 251 G N 0.460 109.161 108.800 -0.166 0.000 2.471 251 G HA2 0.344 4.304 3.960 0.001 0.000 0.332 251 G HA3 0.344 4.304 3.960 0.001 0.000 0.332 251 G C -0.010 174.798 174.900 -0.153 0.000 1.176 251 G CA -0.201 44.787 45.100 -0.187 0.000 0.949 251 G HN 0.531 nan 8.290 nan 0.000 0.488 252 Y N 0.188 120.479 120.300 -0.015 0.000 2.403 252 Y HA -0.116 4.435 4.550 0.001 0.000 0.291 252 Y C 2.905 178.791 175.900 -0.024 0.000 1.143 252 Y CA 1.432 59.521 58.100 -0.018 0.000 1.257 252 Y CB 0.156 38.611 38.460 -0.007 0.000 0.984 252 Y HN 0.657 nan 8.280 nan 0.000 0.550 253 E N -0.483 119.782 120.200 0.110 0.000 2.338 253 E HA -0.169 4.181 4.350 0.001 0.000 0.197 253 E C 0.497 177.112 176.600 0.024 0.000 1.007 253 E CA 1.281 57.713 56.400 0.055 0.000 0.849 253 E CB -0.226 29.494 29.700 0.033 0.000 0.774 253 E HN 0.447 nan 8.360 nan 0.000 0.506 254 D N 0.334 120.740 120.400 0.010 0.000 2.350 254 D HA 0.076 4.717 4.640 0.001 0.000 0.213 254 D C 1.482 177.778 176.300 -0.006 0.000 1.031 254 D CA 0.205 54.199 54.000 -0.011 0.000 0.861 254 D CB 1.085 41.862 40.800 -0.037 0.000 0.926 254 D HN 0.103 nan 8.370 nan 0.000 0.520 255 V N 0.288 120.215 119.914 0.022 0.000 3.159 255 V HA -0.012 4.109 4.120 0.001 0.000 0.234 255 V C 2.028 178.142 176.094 0.033 0.000 1.313 255 V CA -0.032 62.284 62.300 0.026 0.000 1.271 255 V CB 0.940 32.788 31.823 0.041 0.000 1.053 255 V HN -0.007 nan 8.190 nan 0.000 0.476 256 I N 1.260 121.863 120.570 0.054 0.000 2.226 256 I HA -0.102 4.068 4.170 0.001 0.000 0.245 256 I C -0.108 175.999 176.117 -0.016 0.000 1.100 256 I CA 1.922 63.229 61.300 0.012 0.000 1.374 256 I CB -2.449 35.552 38.000 0.001 0.000 1.057 256 I HN 0.312 nan 8.210 nan 0.000 0.413 257 P HA -0.180 nan 4.420 nan 0.000 0.216 257 P C 1.713 178.998 177.300 -0.025 0.000 1.153 257 P CA 1.362 64.449 63.100 -0.021 0.000 0.848 257 P CB -0.006 31.686 31.700 -0.014 0.000 0.787 258 E N -0.265 119.924 120.200 -0.018 0.000 2.110 258 E HA -0.199 4.151 4.350 0.001 0.000 0.193 258 E C 1.884 178.467 176.600 -0.029 0.000 0.988 258 E CA 1.181 57.569 56.400 -0.020 0.000 0.804 258 E CB -0.485 29.207 29.700 -0.013 0.000 0.745 258 E HN 0.057 nan 8.360 nan 0.000 0.458 259 A N 1.155 123.958 122.820 -0.028 0.000 1.933 259 A HA -0.199 4.121 4.320 0.001 0.000 0.218 259 A C 1.848 179.388 177.584 -0.074 0.000 1.175 259 A CA 1.767 53.778 52.037 -0.044 0.000 0.628 259 A CB -0.400 18.579 19.000 -0.034 0.000 0.814 259 A HN 0.262 nan 8.150 nan 0.000 0.444 260 D N -0.614 119.745 120.400 -0.069 0.000 2.149 260 D HA -0.074 4.566 4.640 0.001 0.000 0.201 260 D C 2.204 178.463 176.300 -0.069 0.000 0.972 260 D CA 0.838 54.790 54.000 -0.079 0.000 0.835 260 D CB -0.280 40.476 40.800 -0.074 0.000 0.966 260 D HN 0.421 nan 8.370 nan 0.000 0.476 261 R N 0.637 121.104 120.500 -0.055 0.000 2.115 261 R HA -0.050 4.290 4.340 0.001 0.000 0.230 261 R C 1.492 177.758 176.300 -0.058 0.000 1.111 261 R CA 0.755 56.826 56.100 -0.049 0.000 0.976 261 R CB 0.037 30.315 30.300 -0.037 0.000 0.870 261 R HN 0.203 nan 8.270 nan 0.000 0.445 262 E N -0.422 119.737 120.200 -0.069 0.000 2.489 262 E HA 0.043 4.393 4.350 0.001 0.000 0.193 262 E C 1.016 177.536 176.600 -0.134 0.000 1.057 262 E CA 0.634 56.980 56.400 -0.089 0.000 0.866 262 E CB 0.582 30.233 29.700 -0.082 0.000 0.916 262 E HN 0.525 nan 8.360 nan 0.000 0.500 263 G N 1.368 110.096 108.800 -0.120 0.000 2.148 263 G HA2 -0.299 3.662 3.960 0.001 0.000 0.254 263 G HA3 -0.299 3.662 3.960 0.001 0.000 0.254 263 G C 0.468 175.268 174.900 -0.166 0.000 0.981 263 G CA 0.371 45.396 45.100 -0.124 0.000 0.670 263 G HN 0.201 nan 8.290 nan 0.000 0.528 264 V N 2.697 122.484 119.914 -0.213 0.000 2.421 264 V HA 0.239 4.360 4.120 0.001 0.000 0.271 264 V C 1.144 177.147 176.094 -0.151 0.000 1.031 264 V CA -0.496 61.654 62.300 -0.250 0.000 1.032 264 V CB 0.707 32.373 31.823 -0.262 0.000 1.009 264 V HN 0.259 nan 8.190 nan 0.000 0.477 265 I N 6.306 126.812 120.570 -0.108 0.000 2.441 265 I HA 0.345 4.516 4.170 0.001 0.000 0.287 265 I C 0.610 176.652 176.117 -0.125 0.000 1.049 265 I CA 0.220 61.445 61.300 -0.125 0.000 1.381 265 I CB 0.870 38.858 38.000 -0.021 0.000 1.409 265 I HN 0.597 nan 8.210 nan 0.000 0.523 266 R N 5.787 126.120 120.500 -0.279 0.000 2.534 266 R HA 0.512 4.852 4.340 0.001 0.000 0.301 266 R C -1.469 174.650 176.300 -0.301 0.000 0.961 266 R CA -0.624 55.359 56.100 -0.195 0.000 0.871 266 R CB 1.845 32.056 30.300 -0.149 0.000 1.170 266 R HN 0.350 nan 8.270 nan 0.000 0.446 267 Y N 0.920 121.283 120.300 0.105 0.000 2.409 267 Y HA 0.565 5.116 4.550 0.001 0.000 0.339 267 Y C -0.156 175.820 175.900 0.126 0.000 1.033 267 Y CA -0.845 57.367 58.100 0.185 0.000 1.094 267 Y CB 2.202 40.786 38.460 0.207 0.000 1.210 267 Y HN 0.220 nan 8.280 nan 0.000 0.456 268 V N 4.993 125.067 119.914 0.267 0.000 2.789 268 V HA 0.635 4.755 4.120 0.001 0.000 0.311 268 V C -1.310 174.895 176.094 0.185 0.000 1.073 268 V CA -0.902 61.486 62.300 0.147 0.000 0.921 268 V CB 1.888 33.706 31.823 -0.008 0.000 1.009 268 V HN 0.666 nan 8.190 nan 0.000 0.426 269 I N 5.602 126.232 120.570 0.100 0.000 2.410 269 I HA 0.594 4.765 4.170 0.001 0.000 0.286 269 I C 0.559 176.621 176.117 -0.090 0.000 1.009 269 I CA -0.310 61.018 61.300 0.047 0.000 1.111 269 I CB 1.892 39.883 38.000 -0.014 0.000 1.262 269 I HN 0.724 nan 8.210 nan 0.000 0.443 270 G N 5.973 114.660 108.800 -0.188 0.000 2.319 270 G HA2 0.587 4.547 3.960 0.001 0.000 0.308 270 G HA3 0.587 4.547 3.960 0.001 0.000 0.308 270 G C -0.676 174.217 174.900 -0.012 0.000 1.117 270 G CA -0.323 44.588 45.100 -0.315 0.000 0.903 270 G HN 0.332 nan 8.290 nan 0.000 0.436 271 V N 2.506 122.452 119.914 0.054 0.000 2.459 271 V HA 0.897 5.017 4.120 0.001 0.000 0.295 271 V C 0.964 177.039 176.094 -0.032 0.000 1.029 271 V CA 0.674 62.874 62.300 -0.167 0.000 0.874 271 V CB 0.473 31.849 31.823 -0.745 0.000 0.985 271 V HN 1.647 nan 8.190 nan 0.000 0.438 272 G N 4.081 112.854 108.800 -0.046 0.000 2.615 272 G HA2 -0.179 3.781 3.960 0.001 0.000 0.218 272 G HA3 -0.179 3.781 3.960 0.001 0.000 0.218 272 G C 0.189 175.095 174.900 0.010 0.000 1.339 272 G CA 0.164 45.258 45.100 -0.010 0.000 0.884 272 G HN 0.595 nan 8.290 nan 0.000 0.559 273 D N 0.218 120.605 120.400 -0.022 0.000 2.149 273 D HA -0.040 4.600 4.640 0.001 0.000 0.198 273 D C 2.787 179.016 176.300 -0.119 0.000 0.990 273 D CA 2.051 56.023 54.000 -0.047 0.000 0.839 273 D CB -0.633 40.141 40.800 -0.043 0.000 0.948 273 D HN 0.955 nan 8.370 nan 0.000 0.460 274 A N 0.089 122.766 122.820 -0.238 0.000 2.084 274 A HA -0.170 4.150 4.320 0.001 0.000 0.221 274 A C 1.171 178.342 177.584 -0.687 0.000 1.161 274 A CA 1.083 52.812 52.037 -0.515 0.000 0.653 274 A CB -0.547 17.999 19.000 -0.756 0.000 0.802 274 A HN 0.188 nan 8.150 nan 0.000 0.457 275 F N -1.312 118.641 119.950 0.005 0.000 2.764 275 F HA 0.241 4.768 4.527 0.001 0.000 0.310 275 F C 1.062 176.860 175.800 -0.003 0.000 1.124 275 F CA -0.455 57.548 58.000 0.005 0.000 1.252 275 F CB 0.468 39.470 39.000 0.003 0.000 1.010 275 F HN 0.188 nan 8.300 nan 0.000 0.518 276 R N -0.430 120.126 120.500 0.094 0.000 2.480 276 R HA 0.307 4.647 4.340 0.001 0.000 0.277 276 R C 0.055 176.381 176.300 0.044 0.000 1.008 276 R CA -0.076 56.062 56.100 0.064 0.000 1.090 276 R CB -1.081 29.240 30.300 0.035 0.000 1.234 276 R HN 0.106 nan 8.270 nan 0.000 0.549 277 S N -1.654 114.078 115.700 0.054 0.000 2.677 277 S HA 0.330 4.801 4.470 0.001 0.000 0.304 277 S C 0.432 175.064 174.600 0.053 0.000 1.108 277 S CA -0.998 57.225 58.200 0.039 0.000 0.944 277 S CB 2.003 65.217 63.200 0.023 0.000 1.127 277 S HN 0.097 nan 8.310 nan 0.000 0.511 278 E N 0.395 120.618 120.200 0.038 0.000 2.107 278 E HA -0.097 4.253 4.350 0.001 0.000 0.191 278 E C 1.498 178.126 176.600 0.047 0.000 0.982 278 E CA 0.561 56.983 56.400 0.037 0.000 0.809 278 E CB -0.029 29.685 29.700 0.023 0.000 0.756 278 E HN 0.568 nan 8.360 nan 0.000 0.459 279 K N 0.838 121.266 120.400 0.048 0.000 2.057 279 K HA -0.089 4.232 4.320 0.001 0.000 0.206 279 K C 2.184 178.837 176.600 0.088 0.000 1.050 279 K CA 1.521 57.841 56.287 0.055 0.000 0.935 279 K CB -0.213 32.313 32.500 0.043 0.000 0.715 279 K HN 0.124 nan 8.250 nan 0.000 0.439 280 S N 0.313 116.080 115.700 0.111 0.000 2.428 280 S HA -0.013 4.458 4.470 0.001 0.000 0.230 280 S C 1.959 176.750 174.600 0.317 0.000 1.014 280 S CA 0.216 58.537 58.200 0.202 0.000 0.957 280 S CB -0.092 63.186 63.200 0.130 0.000 0.784 280 S HN 0.137 nan 8.310 nan 0.000 0.499 281 R N 1.302 121.925 120.500 0.205 0.000 2.120 281 R HA 0.078 4.419 4.340 0.001 0.000 0.234 281 R C 2.296 178.621 176.300 0.043 0.000 1.123 281 R CA 1.018 57.187 56.100 0.115 0.000 0.975 281 R CB -0.752 29.586 30.300 0.062 0.000 0.866 281 R HN 0.505 nan 8.270 nan 0.000 0.446 282 Q N 0.187 120.020 119.800 0.056 0.000 2.135 282 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 282 Q C 1.855 177.857 176.000 0.003 0.000 0.981 282 Q CA 1.393 57.208 55.803 0.021 0.000 0.856 282 Q CB -0.155 28.605 28.738 0.036 0.000 0.902 282 Q HN 0.510 nan 8.270 nan 0.000 0.425 283 E N 0.404 120.642 120.200 0.065 0.000 2.110 283 E HA -0.143 4.207 4.350 0.001 0.000 0.193 283 E C 2.077 178.610 176.600 -0.111 0.000 0.988 283 E CA 0.553 56.980 56.400 0.044 0.000 0.804 283 E CB -0.010 29.840 29.700 0.250 0.000 0.745 283 E HN 0.281 nan 8.360 nan 0.000 0.458 284 L N 0.809 121.953 121.223 -0.131 0.000 2.046 284 L HA -0.195 4.146 4.340 0.001 0.000 0.208 284 L C 2.209 178.966 176.870 -0.189 0.000 1.077 284 L CA 1.029 55.725 54.840 -0.241 0.000 0.747 284 L CB -0.605 41.272 42.059 -0.305 0.000 0.896 284 L HN 0.199 nan 8.230 nan 0.000 0.432 285 N N -0.421 118.194 118.700 -0.141 0.000 2.166 285 N HA -0.147 4.594 4.740 0.001 0.000 0.186 285 N C 1.812 177.223 175.510 -0.164 0.000 1.019 285 N CA 1.788 54.761 53.050 -0.129 0.000 0.856 285 N CB -0.681 37.754 38.487 -0.087 0.000 0.993 285 N HN 0.263 nan 8.380 nan 0.000 0.426 286 T N 1.264 115.701 114.554 -0.196 0.000 2.788 286 T HA 0.032 4.382 4.350 0.001 0.000 0.268 286 T C 2.061 176.538 174.700 -0.371 0.000 1.044 286 T CA 0.660 62.605 62.100 -0.260 0.000 1.139 286 T CB -0.085 68.610 68.868 -0.290 0.000 0.867 286 T HN 0.188 nan 8.240 nan 0.000 0.454 287 I N 0.848 121.163 120.570 -0.425 0.000 2.277 287 I HA 0.066 4.237 4.170 0.001 0.000 0.243 287 I C 1.575 177.554 176.117 -0.229 0.000 1.094 287 I CA 0.055 61.131 61.300 -0.373 0.000 1.393 287 I CB -0.343 37.485 38.000 -0.287 0.000 1.078 287 I HN 0.132 nan 8.210 nan 0.000 0.417 288 A N 0.460 123.155 122.820 -0.208 0.000 2.386 288 A HA 0.345 4.666 4.320 0.001 0.000 0.248 288 A C 0.481 177.884 177.584 -0.301 0.000 1.082 288 A CA -0.160 51.749 52.037 -0.214 0.000 0.789 288 A CB 0.203 19.116 19.000 -0.145 0.000 1.025 288 A HN 0.206 nan 8.150 nan 0.000 0.490 289 S N 0.288 115.681 115.700 -0.512 0.000 2.600 289 S HA 0.219 4.690 4.470 0.001 0.000 0.265 289 S C 0.241 174.466 174.600 -0.625 0.000 1.325 289 S CA -0.247 57.550 58.200 -0.671 0.000 1.002 289 S CB 0.403 62.999 63.200 -1.007 0.000 0.921 289 S HN 0.578 nan 8.310 nan 0.000 0.554 290 K N 2.487 122.659 120.400 -0.379 0.000 2.174 290 K HA 0.367 4.688 4.320 0.001 0.000 0.275 290 K C -2.279 174.317 176.600 -0.006 0.000 1.015 290 K CA -1.477 54.718 56.287 -0.153 0.000 0.933 290 K CB 0.476 32.913 32.500 -0.106 0.000 1.025 290 K HN 0.398 nan 8.250 nan 0.000 0.463 291 P HA 0.179 nan 4.420 nan 0.000 0.284 291 P C -2.326 175.015 177.300 0.069 0.000 1.258 291 P CA -1.834 61.288 63.100 0.036 0.000 0.824 291 P CB 1.241 32.947 31.700 0.010 0.000 1.038 292 P HA -0.195 nan 4.420 nan 0.000 0.216 292 P C 1.331 178.583 177.300 -0.080 0.000 1.150 292 P CA 1.671 64.744 63.100 -0.046 0.000 0.843 292 P CB -0.064 31.594 31.700 -0.071 0.000 0.787 293 R N -0.202 120.252 120.500 -0.077 0.000 2.159 293 R HA -0.114 4.227 4.340 0.001 0.000 0.237 293 R C 1.158 177.353 176.300 -0.175 0.000 1.131 293 R CA 1.588 57.619 56.100 -0.116 0.000 0.982 293 R CB -1.069 29.184 30.300 -0.078 0.000 0.868 293 R HN 0.141 nan 8.270 nan 0.000 0.453 294 D N -0.573 119.732 120.400 -0.158 0.000 2.367 294 D HA 0.041 4.681 4.640 0.001 0.000 0.207 294 D C 1.016 177.041 176.300 -0.458 0.000 1.034 294 D CA 0.613 54.439 54.000 -0.290 0.000 0.861 294 D CB 0.261 40.872 40.800 -0.315 0.000 0.943 294 D HN 0.462 nan 8.370 nan 0.000 0.515 295 H N -0.999 117.951 119.070 -0.201 0.000 3.058 295 H HA 0.262 4.819 4.556 0.001 0.000 0.266 295 H C -0.054 175.186 175.328 -0.148 0.000 1.135 295 H CA 0.087 56.025 56.048 -0.183 0.000 1.174 295 H CB 1.920 31.480 29.762 -0.337 0.000 1.581 295 H HN -0.132 nan 8.280 nan 0.000 0.553 296 V N 2.127 121.912 119.914 -0.215 0.000 2.459 296 V HA 0.280 4.400 4.120 0.001 0.000 0.295 296 V C -0.722 175.116 176.094 -0.426 0.000 1.029 296 V CA -0.407 61.777 62.300 -0.192 0.000 0.874 296 V CB 1.471 33.204 31.823 -0.150 0.000 0.985 296 V HN 0.036 nan 8.190 nan 0.000 0.438 297 F N 2.761 122.700 119.950 -0.018 0.000 2.551 297 F HA 0.656 5.184 4.527 0.001 0.000 0.316 297 F C 0.067 175.819 175.800 -0.080 0.000 1.089 297 F CA -0.552 57.430 58.000 -0.029 0.000 0.915 297 F CB 1.994 40.991 39.000 -0.005 0.000 1.186 297 F HN 0.277 nan 8.300 nan 0.000 0.456 298 Q N 2.204 122.057 119.800 0.087 0.000 2.347 298 Q HA 0.676 5.016 4.340 0.001 0.000 0.271 298 Q C -1.843 174.170 176.000 0.021 0.000 1.064 298 Q CA -0.623 55.192 55.803 0.020 0.000 0.800 298 Q CB 2.957 31.704 28.738 0.014 0.000 1.304 298 Q HN 0.650 nan 8.270 nan 0.000 0.438 299 V N 4.120 124.018 119.914 -0.026 0.000 2.760 299 V HA 0.275 4.396 4.120 0.001 0.000 0.309 299 V C 0.467 176.522 176.094 -0.066 0.000 1.077 299 V CA -0.442 61.823 62.300 -0.058 0.000 0.910 299 V CB 2.196 33.941 31.823 -0.130 0.000 1.008 299 V HN 0.781 nan 8.190 nan 0.000 0.424 300 N N 3.447 122.122 118.700 -0.041 0.000 2.149 300 N HA -0.083 4.657 4.740 0.001 0.000 0.188 300 N C 0.215 175.697 175.510 -0.046 0.000 1.019 300 N CA 1.663 54.696 53.050 -0.028 0.000 0.857 300 N CB -0.192 38.288 38.487 -0.012 0.000 0.997 300 N HN 0.914 nan 8.380 nan 0.000 0.426 301 N N -2.550 116.106 118.700 -0.074 0.000 2.825 301 N HA 0.220 4.960 4.740 0.001 0.000 0.253 301 N C -0.298 175.153 175.510 -0.099 0.000 1.426 301 N CA -0.699 52.322 53.050 -0.048 0.000 0.851 301 N CB -0.020 38.479 38.487 0.020 0.000 1.470 301 N HN -0.267 nan 8.380 nan 0.000 0.517 302 F N -0.255 119.658 119.950 -0.062 0.000 2.333 302 F HA 0.002 4.530 4.527 0.000 0.000 0.300 302 F C 2.214 177.947 175.800 -0.111 0.000 1.083 302 F CA 1.006 58.949 58.000 -0.095 0.000 1.395 302 F CB 0.032 38.987 39.000 -0.075 0.000 1.056 302 F HN 0.716 nan 8.300 nan 0.000 0.529 303 E N 0.226 120.466 120.200 0.068 0.000 2.152 303 E HA -0.146 4.205 4.350 0.001 0.000 0.192 303 E C 2.233 178.827 176.600 -0.011 0.000 0.983 303 E CA 0.771 57.176 56.400 0.008 0.000 0.818 303 E CB -0.080 29.611 29.700 -0.016 0.000 0.758 303 E HN 0.321 nan 8.360 nan 0.000 0.467 304 A N 0.659 123.458 122.820 -0.037 0.000 2.209 304 A HA -0.022 4.299 4.320 0.001 0.000 0.212 304 A C 1.979 179.505 177.584 -0.096 0.000 1.158 304 A CA 0.205 52.212 52.037 -0.050 0.000 0.742 304 A CB -0.383 18.587 19.000 -0.049 0.000 0.790 304 A HN 0.249 nan 8.150 nan 0.000 0.472 305 L N -0.853 120.262 121.223 -0.180 0.000 2.081 305 L HA -0.250 4.090 4.340 0.001 0.000 0.212 305 L C 2.228 179.010 176.870 -0.147 0.000 1.080 305 L CA 1.535 56.132 54.840 -0.404 0.000 0.754 305 L CB -0.336 41.310 42.059 -0.690 0.000 0.893 305 L HN 0.213 nan 8.230 nan 0.000 0.433 306 K N -0.742 119.694 120.400 0.060 0.000 2.280 306 K HA -0.097 4.223 4.320 0.001 0.000 0.202 306 K C 1.882 178.546 176.600 0.107 0.000 1.047 306 K CA 1.055 57.444 56.287 0.169 0.000 0.942 306 K CB -0.719 31.845 32.500 0.108 0.000 0.739 306 K HN 0.154 nan 8.250 nan 0.000 0.457 307 T N 0.177 114.761 114.554 0.051 0.000 3.035 307 T HA 0.010 4.361 4.350 0.001 0.000 0.268 307 T C 1.013 175.746 174.700 0.054 0.000 1.109 307 T CA 0.753 62.878 62.100 0.041 0.000 1.119 307 T CB -0.037 68.841 68.868 0.018 0.000 0.900 307 T HN 0.016 nan 8.240 nan 0.000 0.503 308 I N -0.026 120.581 120.570 0.061 0.000 4.082 308 I HA 0.258 4.428 4.170 0.001 0.000 0.337 308 I C 1.893 178.033 176.117 0.039 0.000 1.352 308 I CA 0.093 61.416 61.300 0.038 0.000 1.097 308 I CB 0.168 38.139 38.000 -0.049 0.000 1.048 308 I HN 0.020 nan 8.210 nan 0.000 0.393 309 Q N 0.459 120.344 119.800 0.141 0.000 2.014 309 Q HA -0.242 4.098 4.340 0.001 0.000 0.207 309 Q C 1.789 177.746 176.000 -0.072 0.000 0.993 309 Q CA 2.297 58.118 55.803 0.031 0.000 0.850 309 Q CB 0.039 28.783 28.738 0.010 0.000 0.916 309 Q HN 0.429 nan 8.270 nan 0.000 0.417 310 N N -0.067 118.617 118.700 -0.026 0.000 2.120 310 N HA -0.165 4.575 4.740 0.001 0.000 0.188 310 N C 1.631 177.129 175.510 -0.020 0.000 1.024 310 N CA 1.330 54.367 53.050 -0.021 0.000 0.852 310 N CB -0.205 38.291 38.487 0.015 0.000 1.003 310 N HN 0.316 nan 8.380 nan 0.000 0.424 311 Q N 0.348 120.157 119.800 0.014 0.000 2.084 311 Q HA -0.009 4.331 4.340 0.001 0.000 0.202 311 Q C 2.132 178.143 176.000 0.019 0.000 0.978 311 Q CA 0.696 56.552 55.803 0.089 0.000 0.844 311 Q CB -0.099 28.788 28.738 0.249 0.000 0.898 311 Q HN 0.329 nan 8.270 nan 0.000 0.426 312 L N 0.596 121.686 121.223 -0.222 0.000 1.976 312 L HA -0.237 4.104 4.340 0.001 0.000 0.209 312 L C 2.726 179.395 176.870 -0.335 0.000 1.071 312 L CA 1.456 56.051 54.840 -0.407 0.000 0.746 312 L CB -0.350 41.419 42.059 -0.485 0.000 0.890 312 L HN 0.282 nan 8.230 nan 0.000 0.432 313 R N -0.060 120.249 120.500 -0.318 0.000 2.096 313 R HA -0.222 4.118 4.340 0.001 0.000 0.240 313 R C 1.964 178.019 176.300 -0.408 0.000 1.139 313 R CA 1.868 57.695 56.100 -0.456 0.000 0.952 313 R CB -0.210 29.874 30.300 -0.361 0.000 0.854 313 R HN 0.415 nan 8.270 nan 0.000 0.436 314 E N 0.398 120.523 120.200 -0.126 0.000 2.204 314 E HA -0.117 4.233 4.350 0.001 0.000 0.194 314 E C 1.929 178.547 176.600 0.030 0.000 0.989 314 E CA 0.704 57.128 56.400 0.040 0.000 0.824 314 E CB -0.026 29.719 29.700 0.075 0.000 0.756 314 E HN 0.230 nan 8.360 nan 0.000 0.477 315 K N 0.632 121.021 120.400 -0.018 0.000 2.031 315 K HA 0.015 4.336 4.320 0.001 0.000 0.205 315 K C 2.317 178.897 176.600 -0.034 0.000 1.049 315 K CA 0.496 56.797 56.287 0.024 0.000 0.939 315 K CB -0.341 32.236 32.500 0.128 0.000 0.717 315 K HN 0.187 nan 8.250 nan 0.000 0.438 316 I N 0.235 120.658 120.570 -0.245 0.000 2.226 316 I HA -0.259 3.911 4.170 0.001 0.000 0.245 316 I C 2.027 178.119 176.117 -0.042 0.000 1.100 316 I CA 1.021 62.170 61.300 -0.252 0.000 1.374 316 I CB -0.234 37.506 38.000 -0.433 0.000 1.057 316 I HN -0.036 nan 8.210 nan 0.000 0.413 317 F N 1.158 121.063 119.950 -0.076 0.000 2.293 317 F HA 0.021 4.548 4.527 0.001 0.000 0.300 317 F C 1.675 177.429 175.800 -0.077 0.000 1.086 317 F CA 0.169 58.129 58.000 -0.066 0.000 1.375 317 F CB -1.019 37.958 39.000 -0.039 0.000 1.045 317 F HN -0.048 nan 8.300 nan 0.000 0.516 318 A N 0.000 122.901 122.820 0.135 0.000 2.254 318 A HA 0.000 4.320 4.320 0.001 0.000 0.244 318 A CA 0.000 52.069 52.037 0.054 0.000 0.836 318 A CB 0.000 19.032 19.000 0.054 0.000 0.831 318 A HN 0.000 nan 8.150 nan 0.000 0.486