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 1ypo_1_B DATA FIRST_RESID 141 DATA SEQUENCE MAPcPQDWIW HGENcYLFSS GSFNWEKSQE KcLSLDAKLL KINSTADLDF DATA SEQUENCE IQQAISYSSF PFWMGLSRRN PSYPWLWEDG SPLMPHLFRV RGAVSQTYPS DATA SEQUENCE GTcAYIQRGA VYAENcILAA FSIcQKKANL RA 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 141 M HA 0.000 nan 4.480 nan 0.000 0.227 141 M C 0.000 176.216 176.300 -0.141 0.000 1.140 141 M CA 0.000 55.238 55.300 -0.104 0.000 0.988 141 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 142 A N 0.490 123.206 122.820 -0.173 0.000 2.089 142 A HA -0.035 4.285 4.320 -0.000 0.000 0.260 142 A C -1.907 175.504 177.584 -0.289 0.000 1.378 142 A CA 0.197 52.112 52.037 -0.204 0.000 0.714 142 A CB -1.436 17.478 19.000 -0.143 0.000 1.180 142 A HN 0.378 nan 8.150 nan 0.000 0.304 143 P HA 0.132 nan 4.420 nan 0.000 0.223 143 P C 0.364 177.413 177.300 -0.418 0.000 1.151 143 P CA 1.215 63.983 63.100 -0.553 0.000 0.787 143 P CB 0.249 31.259 31.700 -1.151 0.000 0.788 144 c N -2.511 115.883 118.600 -0.342 0.000 3.285 144 c HA 0.405 4.975 4.570 -0.000 0.000 0.325 144 c C -2.405 171.557 174.090 -0.215 0.000 1.304 144 c CA -1.343 54.823 56.329 -0.272 0.000 1.319 144 c CB 1.078 43.485 42.510 -0.172 0.000 1.640 144 c HN 0.017 nan 8.230 nan 0.000 0.477 145 P HA 0.089 nan 4.420 nan 0.000 0.267 145 P C -0.610 176.707 177.300 0.029 0.000 1.195 145 P CA 0.263 63.202 63.100 -0.268 0.000 0.773 145 P CB 0.356 31.662 31.700 -0.658 0.000 0.837 146 Q N 1.239 121.101 119.800 0.104 0.000 2.421 146 Q HA -0.007 4.333 4.340 -0.000 0.000 0.255 146 Q C 0.265 176.471 176.000 0.343 0.000 1.013 146 Q CA 0.361 56.271 55.803 0.179 0.000 0.895 146 Q CB 0.203 29.012 28.738 0.117 0.000 1.271 146 Q HN 0.479 nan 8.270 nan 0.000 0.460 147 D N -0.753 119.816 120.400 0.282 0.000 2.946 147 D HA -0.181 4.459 4.640 -0.000 0.000 0.202 147 D C -1.077 175.400 176.300 0.296 0.000 1.068 147 D CA 1.064 55.215 54.000 0.253 0.000 1.011 147 D CB -0.924 39.999 40.800 0.204 0.000 1.105 147 D HN 0.413 nan 8.370 nan 0.000 0.425 148 W N 0.611 122.004 121.300 0.155 0.000 2.516 148 W HA 0.632 5.292 4.660 -0.000 0.000 0.343 148 W C 0.820 177.505 176.519 0.277 0.000 1.094 148 W CA -0.570 56.906 57.345 0.217 0.000 1.250 148 W CB 0.583 30.142 29.460 0.166 0.000 1.308 148 W HN -0.219 nan 8.180 nan 0.000 0.588 149 I N 2.292 123.213 120.570 0.586 0.000 2.353 149 I HA 0.170 4.340 4.170 -0.000 0.000 0.293 149 I C -0.612 175.928 176.117 0.706 0.000 0.992 149 I CA -0.773 60.877 61.300 0.583 0.000 1.268 149 I CB 0.789 39.155 38.000 0.611 0.000 1.387 149 I HN 0.326 nan 8.210 nan 0.000 0.478 150 W N 7.620 129.144 121.300 0.372 0.000 2.433 150 W HA 0.466 5.126 4.660 0.000 0.000 0.315 150 W C -1.076 175.601 176.519 0.262 0.000 1.087 150 W CA -0.578 56.933 57.345 0.277 0.000 1.205 150 W CB 0.559 30.116 29.460 0.161 0.000 1.288 150 W HN 0.453 nan 8.180 nan 0.000 0.504 151 H N 4.294 123.320 119.070 -0.072 0.000 2.947 151 H HA 0.482 5.037 4.556 -0.000 0.000 0.354 151 H C 0.896 176.030 175.328 -0.323 0.000 1.085 151 H CA 0.279 56.044 56.048 -0.471 0.000 1.253 151 H CB 1.631 30.815 29.762 -0.964 0.000 1.757 151 H HN 0.807 nan 8.280 nan 0.000 0.523 152 G N 3.633 111.932 108.800 -0.835 0.000 2.692 152 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.339 152 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.339 152 G C 0.636 175.490 174.900 -0.077 0.000 1.226 152 G CA 1.061 45.897 45.100 -0.440 0.000 0.979 152 G HN 0.692 nan 8.290 nan 0.000 0.549 153 E N 1.550 121.762 120.200 0.019 0.000 2.603 153 E HA 0.188 4.538 4.350 -0.000 0.000 0.211 153 E C 0.129 176.791 176.600 0.103 0.000 0.995 153 E CA -0.267 56.195 56.400 0.105 0.000 0.990 153 E CB 0.357 30.085 29.700 0.046 0.000 1.036 153 E HN 0.405 nan 8.360 nan 0.000 0.475 154 N N 0.115 118.884 118.700 0.115 0.000 2.469 154 N HA 0.422 5.162 4.740 -0.000 0.000 0.286 154 N C -1.034 174.474 175.510 -0.003 0.000 1.275 154 N CA -0.409 52.633 53.050 -0.014 0.000 0.790 154 N CB 2.004 40.403 38.487 -0.148 0.000 1.446 154 N HN -0.084 nan 8.380 nan 0.000 0.501 155 c N 1.065 119.530 118.600 -0.225 0.000 2.626 155 c HA 0.608 5.178 4.570 -0.000 0.000 0.310 155 c C -1.160 172.876 174.090 -0.090 0.000 1.191 155 c CA -0.779 55.579 56.329 0.048 0.000 1.517 155 c CB -0.068 42.599 42.510 0.261 0.000 2.102 155 c HN 0.619 nan 8.230 nan 0.000 0.479 156 Y N 1.956 122.591 120.300 0.558 0.000 2.485 156 Y HA 0.819 5.369 4.550 0.000 0.000 0.345 156 Y C -0.226 175.687 175.900 0.022 0.000 0.998 156 Y CA -1.136 57.141 58.100 0.294 0.000 1.059 156 Y CB 1.144 39.767 38.460 0.270 0.000 1.234 156 Y HN 0.558 nan 8.280 nan 0.000 0.461 157 L N 2.285 123.281 121.223 -0.379 0.000 2.388 157 L HA 0.684 5.024 4.340 -0.000 0.000 0.264 157 L C -1.988 174.737 176.870 -0.242 0.000 0.998 157 L CA -0.828 53.623 54.840 -0.648 0.000 0.817 157 L CB 1.437 42.425 42.059 -1.785 0.000 1.338 157 L HN 0.523 nan 8.230 nan 0.000 0.414 158 F N 2.660 122.491 119.950 -0.198 0.000 2.385 158 F HA 0.365 4.892 4.527 -0.000 0.000 0.360 158 F C 1.011 176.791 175.800 -0.033 0.000 1.122 158 F CA -0.550 57.433 58.000 -0.029 0.000 1.090 158 F CB 1.762 40.776 39.000 0.024 0.000 1.150 158 F HN 0.574 nan 8.300 nan 0.000 0.472 159 S N 2.480 118.255 115.700 0.125 0.000 2.885 159 S HA -0.096 4.374 4.470 -0.000 0.000 0.334 159 S C 1.225 175.912 174.600 0.144 0.000 1.224 159 S CA -0.040 58.247 58.200 0.145 0.000 1.080 159 S CB 0.287 63.622 63.200 0.225 0.000 0.801 159 S HN 0.760 nan 8.310 nan 0.000 0.510 160 S N 4.437 120.222 115.700 0.141 0.000 2.338 160 S HA 0.090 4.560 4.470 -0.000 0.000 0.218 160 S C 1.267 176.028 174.600 0.268 0.000 1.032 160 S CA 0.816 59.093 58.200 0.128 0.000 0.999 160 S CB -0.703 62.568 63.200 0.118 0.000 0.905 160 S HN 0.933 nan 8.310 nan 0.000 0.439 161 G N 0.208 109.229 108.800 0.368 0.000 2.588 161 G HA2 0.459 4.419 3.960 -0.000 0.000 0.281 161 G HA3 0.459 4.419 3.960 -0.000 0.000 0.281 161 G C -0.673 174.353 174.900 0.209 0.000 1.236 161 G CA -0.365 44.955 45.100 0.368 0.000 0.969 161 G HN 0.301 nan 8.290 nan 0.000 0.504 162 S N -0.261 115.170 115.700 -0.448 0.000 2.542 162 S HA 0.660 5.130 4.470 -0.000 0.000 0.245 162 S C -1.126 173.058 174.600 -0.693 0.000 1.325 162 S CA -0.786 57.000 58.200 -0.690 0.000 1.176 162 S CB -0.510 62.010 63.200 -1.133 0.000 1.045 162 S HN 0.319 nan 8.310 nan 0.000 0.481 163 F N 2.183 122.085 119.950 -0.079 0.000 2.661 163 F HA 0.530 5.057 4.527 -0.000 0.000 0.347 163 F C 0.671 176.570 175.800 0.166 0.000 1.086 163 F CA -1.400 56.605 58.000 0.008 0.000 1.016 163 F CB 0.626 39.632 39.000 0.009 0.000 1.368 163 F HN 0.532 nan 8.300 nan 0.000 0.505 164 N N -0.921 117.994 118.700 0.358 0.000 2.340 164 N HA -0.109 4.631 4.740 -0.000 0.000 0.236 164 N C 0.435 176.050 175.510 0.175 0.000 1.296 164 N CA -0.437 52.806 53.050 0.321 0.000 0.896 164 N CB 0.281 38.879 38.487 0.184 0.000 1.127 164 N HN 0.797 nan 8.380 nan 0.000 0.442 165 W N 0.070 121.135 121.300 -0.391 0.000 2.331 165 W HA -0.222 4.438 4.660 -0.000 0.000 0.291 165 W C 2.007 178.315 176.519 -0.350 0.000 1.214 165 W CA 1.846 58.671 57.345 -0.866 0.000 1.228 165 W CB -0.068 28.732 29.460 -1.100 0.000 1.135 165 W HN 0.832 nan 8.180 nan 0.000 0.537 166 E N -0.126 120.064 120.200 -0.018 0.000 2.028 166 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 166 E C 2.211 178.721 176.600 -0.151 0.000 0.988 166 E CA 1.208 57.574 56.400 -0.057 0.000 0.799 166 E CB -0.144 29.581 29.700 0.042 0.000 0.755 166 E HN -0.075 nan 8.360 nan 0.000 0.447 167 K N 0.331 120.675 120.400 -0.094 0.000 2.147 167 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 167 K C 2.258 178.737 176.600 -0.201 0.000 1.049 167 K CA 0.917 57.107 56.287 -0.163 0.000 0.936 167 K CB -0.248 32.143 32.500 -0.181 0.000 0.722 167 K HN 0.038 nan 8.250 nan 0.000 0.446 168 S N 1.126 116.734 115.700 -0.154 0.000 2.383 168 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 168 S C 1.937 176.374 174.600 -0.271 0.000 1.026 168 S CA 0.960 59.078 58.200 -0.137 0.000 0.981 168 S CB -0.024 63.146 63.200 -0.050 0.000 0.818 168 S HN 0.396 nan 8.310 nan 0.000 0.472 169 Q N 0.673 120.196 119.800 -0.462 0.000 2.230 169 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 169 Q C 1.755 177.606 176.000 -0.248 0.000 0.963 169 Q CA 0.956 56.474 55.803 -0.475 0.000 0.866 169 Q CB 0.047 28.348 28.738 -0.728 0.000 0.931 169 Q HN 0.602 nan 8.270 nan 0.000 0.452 170 E N 0.458 120.535 120.200 -0.203 0.000 2.028 170 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 170 E C 1.975 178.509 176.600 -0.110 0.000 0.984 170 E CA 0.986 57.304 56.400 -0.136 0.000 0.800 170 E CB 0.062 29.682 29.700 -0.134 0.000 0.758 170 E HN 0.256 nan 8.360 nan 0.000 0.448 171 K N 0.439 120.760 120.400 -0.130 0.000 2.113 171 K HA -0.173 4.146 4.320 -0.000 0.000 0.208 171 K C 2.280 178.863 176.600 -0.029 0.000 1.047 171 K CA 1.372 57.606 56.287 -0.089 0.000 0.928 171 K CB -0.283 32.151 32.500 -0.110 0.000 0.716 171 K HN 0.189 nan 8.250 nan 0.000 0.446 172 c N 0.914 119.491 118.600 -0.039 0.000 2.425 172 c HA -0.060 4.510 4.570 -0.000 0.000 0.277 172 c C 2.547 176.659 174.090 0.036 0.000 1.280 172 c CA 0.437 56.775 56.329 0.016 0.000 1.744 172 c CB -0.772 41.730 42.510 -0.012 0.000 1.989 172 c HN 0.423 nan 8.230 nan 0.000 0.491 173 L N 1.337 122.555 121.223 -0.008 0.000 2.005 173 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 173 L C 2.819 179.694 176.870 0.009 0.000 1.072 173 L CA 2.065 56.904 54.840 -0.002 0.000 0.744 173 L CB -0.927 41.118 42.059 -0.023 0.000 0.895 173 L HN 0.484 nan 8.230 nan 0.000 0.433 174 S N 0.113 115.812 115.700 -0.002 0.000 2.440 174 S HA -0.192 4.277 4.470 -0.000 0.000 0.240 174 S C 1.555 176.175 174.600 0.034 0.000 1.014 174 S CA 1.109 59.312 58.200 0.004 0.000 0.980 174 S CB -0.540 62.654 63.200 -0.010 0.000 0.775 174 S HN 0.453 nan 8.310 nan 0.000 0.499 175 L N 1.274 122.539 121.223 0.071 0.000 2.791 175 L HA 0.282 4.622 4.340 -0.000 0.000 0.239 175 L C 0.547 177.474 176.870 0.095 0.000 1.203 175 L CA 0.307 55.227 54.840 0.132 0.000 1.002 175 L CB -0.531 41.690 42.059 0.270 0.000 1.295 175 L HN 0.297 nan 8.230 nan 0.000 0.504 176 D N 0.268 120.692 120.400 0.040 0.000 2.837 176 D HA -0.191 4.449 4.640 -0.000 0.000 0.230 176 D C -0.046 176.264 176.300 0.016 0.000 1.152 176 D CA 0.925 54.927 54.000 0.003 0.000 0.736 176 D CB -0.356 40.419 40.800 -0.041 0.000 1.084 176 D HN 0.471 nan 8.370 nan 0.000 0.429 177 A N -0.453 122.408 122.820 0.069 0.000 2.507 177 A HA 0.848 5.168 4.320 -0.000 0.000 0.284 177 A C -0.573 177.047 177.584 0.061 0.000 1.281 177 A CA -0.230 51.862 52.037 0.093 0.000 0.744 177 A CB 1.354 20.503 19.000 0.250 0.000 1.332 177 A HN 0.357 nan 8.150 nan 0.000 0.454 178 K N -0.147 120.290 120.400 0.062 0.000 2.482 178 K HA 0.738 5.058 4.320 -0.000 0.000 0.257 178 K C -1.270 175.357 176.600 0.045 0.000 0.969 178 K CA -0.743 55.566 56.287 0.036 0.000 0.842 178 K CB 1.302 33.828 32.500 0.043 0.000 1.359 178 K HN 0.526 nan 8.250 nan 0.000 0.441 179 L N 1.643 122.880 121.223 0.024 0.000 2.482 179 L HA 0.032 4.372 4.340 -0.000 0.000 0.273 179 L C 0.430 177.383 176.870 0.137 0.000 1.228 179 L CA -0.692 54.185 54.840 0.063 0.000 0.827 179 L CB 0.083 42.156 42.059 0.024 0.000 1.099 179 L HN 0.600 nan 8.230 nan 0.000 0.494 180 L N 3.498 124.825 121.223 0.173 0.000 2.578 180 L HA -0.030 4.310 4.340 -0.000 0.000 0.279 180 L C 0.011 176.944 176.870 0.104 0.000 1.227 180 L CA 0.871 55.817 54.840 0.176 0.000 0.900 180 L CB -0.160 42.013 42.059 0.190 0.000 1.144 180 L HN 0.507 nan 8.230 nan 0.000 0.496 181 K N 6.663 126.997 120.400 -0.110 0.000 2.535 181 K HA 0.458 4.778 4.320 -0.000 0.000 0.253 181 K C -1.200 175.053 176.600 -0.577 0.000 0.953 181 K CA -0.571 55.299 56.287 -0.695 0.000 0.863 181 K CB 0.691 32.827 32.500 -0.607 0.000 1.111 181 K HN 0.712 nan 8.250 nan 0.000 0.431 182 I N 4.184 124.356 120.570 -0.663 0.000 2.325 182 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 182 I C 0.718 176.773 176.117 -0.104 0.000 1.019 182 I CA -0.300 60.937 61.300 -0.106 0.000 1.302 182 I CB 1.210 39.382 38.000 0.288 0.000 1.401 182 I HN 0.772 nan 8.210 nan 0.000 0.485 183 N N 2.579 121.252 118.700 -0.044 0.000 2.482 183 N HA 0.018 4.758 4.740 -0.000 0.000 0.179 183 N C 0.359 175.905 175.510 0.061 0.000 1.039 183 N CA 0.089 53.136 53.050 -0.005 0.000 0.884 183 N CB 0.530 39.002 38.487 -0.026 0.000 1.113 183 N HN 0.736 nan 8.380 nan 0.000 0.440 184 S N -1.248 114.498 115.700 0.076 0.000 2.810 184 S HA 0.273 4.743 4.470 -0.000 0.000 0.315 184 S C 1.108 175.772 174.600 0.107 0.000 1.138 184 S CA -0.435 57.815 58.200 0.083 0.000 0.889 184 S CB 1.097 64.337 63.200 0.067 0.000 1.236 184 S HN 0.140 nan 8.310 nan 0.000 0.548 185 T N -1.607 113.003 114.554 0.094 0.000 2.809 185 T HA 0.104 4.453 4.350 -0.000 0.000 0.260 185 T C 2.123 176.880 174.700 0.094 0.000 1.039 185 T CA 1.022 63.181 62.100 0.099 0.000 1.141 185 T CB -1.242 67.672 68.868 0.077 0.000 0.869 185 T HN 0.977 nan 8.240 nan 0.000 0.437 186 A N 2.272 125.145 122.820 0.089 0.000 1.958 186 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 186 A C 2.056 179.723 177.584 0.139 0.000 1.178 186 A CA 2.200 54.300 52.037 0.106 0.000 0.642 186 A CB -1.122 17.939 19.000 0.101 0.000 0.816 186 A HN 0.523 nan 8.150 nan 0.000 0.453 187 D N -0.860 119.618 120.400 0.130 0.000 2.097 187 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 187 D C 1.801 178.165 176.300 0.107 0.000 0.989 187 D CA 1.175 55.255 54.000 0.135 0.000 0.827 187 D CB -0.295 40.577 40.800 0.120 0.000 0.966 187 D HN 0.332 nan 8.370 nan 0.000 0.456 188 L N 0.855 122.140 121.223 0.104 0.000 2.046 188 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 188 L C 1.272 178.143 176.870 0.002 0.000 1.077 188 L CA 1.833 56.715 54.840 0.071 0.000 0.747 188 L CB -0.509 41.632 42.059 0.135 0.000 0.896 188 L HN -0.085 nan 8.230 nan 0.000 0.432 189 D N -1.101 119.316 120.400 0.027 0.000 2.178 189 D HA -0.229 4.411 4.640 -0.000 0.000 0.201 189 D C 1.997 178.266 176.300 -0.052 0.000 0.980 189 D CA 1.355 55.351 54.000 -0.006 0.000 0.842 189 D CB -0.263 40.555 40.800 0.030 0.000 0.948 189 D HN 0.426 nan 8.370 nan 0.000 0.472 190 F N 1.466 121.296 119.950 -0.201 0.000 2.113 190 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 190 F C 1.962 177.543 175.800 -0.365 0.000 1.103 190 F CA 0.963 58.736 58.000 -0.378 0.000 1.248 190 F CB -0.143 38.401 39.000 -0.760 0.000 0.999 190 F HN -0.194 nan 8.300 nan 0.000 0.475 191 I N 0.664 120.900 120.570 -0.556 0.000 2.133 191 I HA -0.255 3.915 4.170 -0.000 0.000 0.238 191 I C 2.472 178.303 176.117 -0.477 0.000 1.074 191 I CA 1.526 62.459 61.300 -0.612 0.000 1.342 191 I CB -1.604 36.201 38.000 -0.324 0.000 1.053 191 I HN 0.259 nan 8.210 nan 0.000 0.404 192 Q N 1.336 120.950 119.800 -0.310 0.000 2.133 192 Q HA -0.290 4.050 4.340 -0.000 0.000 0.208 192 Q C 2.128 177.942 176.000 -0.310 0.000 0.991 192 Q CA 2.292 57.941 55.803 -0.257 0.000 0.867 192 Q CB -0.522 28.123 28.738 -0.156 0.000 0.911 192 Q HN 0.447 nan 8.270 nan 0.000 0.417 193 Q N -0.444 119.164 119.800 -0.319 0.000 2.119 193 Q HA 0.026 4.366 4.340 -0.000 0.000 0.201 193 Q C 1.647 177.376 176.000 -0.452 0.000 0.972 193 Q CA 1.978 57.596 55.803 -0.308 0.000 0.847 193 Q CB -0.741 27.860 28.738 -0.230 0.000 0.903 193 Q HN 0.445 nan 8.270 nan 0.000 0.433 194 A N 0.088 122.560 122.820 -0.579 0.000 2.206 194 A HA 0.125 4.445 4.320 -0.000 0.000 0.211 194 A C 1.524 178.682 177.584 -0.711 0.000 1.158 194 A CA 0.979 52.650 52.037 -0.611 0.000 0.761 194 A CB -0.529 18.096 19.000 -0.625 0.000 0.801 194 A HN 0.603 nan 8.150 nan 0.000 0.473 195 I N -4.312 115.854 120.570 -0.674 0.000 4.219 195 I HA 0.157 4.326 4.170 -0.000 0.000 0.329 195 I C 1.415 177.208 176.117 -0.540 0.000 1.427 195 I CA 0.650 61.552 61.300 -0.663 0.000 1.151 195 I CB 0.063 37.678 38.000 -0.641 0.000 1.369 195 I HN 0.070 nan 8.210 nan 0.000 0.521 196 S N 1.916 117.293 115.700 -0.539 0.000 2.382 196 S HA -0.227 4.243 4.470 -0.000 0.000 0.228 196 S C 1.555 176.035 174.600 -0.200 0.000 1.027 196 S CA 1.325 59.346 58.200 -0.299 0.000 0.991 196 S CB -1.098 61.968 63.200 -0.223 0.000 0.823 196 S HN 0.733 nan 8.310 nan 0.000 0.469 197 Y N 2.065 122.301 120.300 -0.107 0.000 2.706 197 Y HA 0.748 5.298 4.550 -0.001 0.000 0.362 197 Y C 0.435 176.280 175.900 -0.093 0.000 1.107 197 Y CA -0.934 57.109 58.100 -0.095 0.000 1.477 197 Y CB -1.178 37.222 38.460 -0.101 0.000 1.326 197 Y HN 0.274 nan 8.280 nan 0.000 0.499 198 S N 0.175 115.878 115.700 0.006 0.000 2.671 198 S HA 0.676 5.146 4.470 -0.000 0.000 0.277 198 S C 0.043 174.634 174.600 -0.015 0.000 1.165 198 S CA -0.122 58.088 58.200 0.017 0.000 0.822 198 S CB 1.029 64.296 63.200 0.112 0.000 1.150 198 S HN 0.489 nan 8.310 nan 0.000 0.479 199 S N 0.490 116.158 115.700 -0.054 0.000 3.067 199 S HA 0.411 4.881 4.470 -0.000 0.000 0.253 199 S C -0.413 174.224 174.600 0.061 0.000 0.942 199 S CA -0.511 57.675 58.200 -0.024 0.000 1.197 199 S CB -0.711 62.430 63.200 -0.099 0.000 1.143 199 S HN 0.491 nan 8.310 nan 0.000 0.638 200 F N 3.231 123.305 119.950 0.207 0.000 2.370 200 F HA 0.558 5.085 4.527 0.000 0.000 0.319 200 F C -2.142 173.745 175.800 0.144 0.000 1.129 200 F CA -2.559 55.515 58.000 0.123 0.000 1.109 200 F CB 1.141 40.247 39.000 0.176 0.000 1.262 200 F HN 0.012 nan 8.300 nan 0.000 0.534 201 P HA 0.258 nan 4.420 nan 0.000 0.290 201 P C -1.407 175.744 177.300 -0.248 0.000 1.276 201 P CA -0.181 62.830 63.100 -0.147 0.000 0.808 201 P CB 1.034 32.212 31.700 -0.868 0.000 0.966 202 F N 1.428 121.371 119.950 -0.012 0.000 2.493 202 F HA 0.360 4.887 4.527 0.000 0.000 0.329 202 F C 0.283 176.189 175.800 0.177 0.000 1.126 202 F CA -0.478 57.559 58.000 0.061 0.000 0.937 202 F CB 1.069 40.131 39.000 0.102 0.000 1.146 202 F HN 0.311 nan 8.300 nan 0.000 0.442 203 W N 5.274 126.757 121.300 0.306 0.000 2.170 203 W HA 0.516 5.176 4.660 0.000 0.000 0.336 203 W C 0.258 176.981 176.519 0.341 0.000 1.283 203 W CA -0.747 56.812 57.345 0.356 0.000 1.224 203 W CB 0.872 30.495 29.460 0.272 0.000 1.132 203 W HN 0.425 nan 8.180 nan 0.000 0.571 204 M N 0.851 120.922 119.600 0.785 0.000 2.691 204 M HA 0.666 5.146 4.480 -0.000 0.000 0.293 204 M C 0.641 177.404 176.300 0.772 0.000 1.259 204 M CA -0.832 54.838 55.300 0.617 0.000 0.827 204 M CB 1.485 34.424 32.600 0.565 0.000 1.753 204 M HN 0.470 nan 8.290 nan 0.000 0.465 205 G N 1.120 110.358 108.800 0.731 0.000 3.262 205 G HA2 0.340 4.300 3.960 -0.000 0.000 0.222 205 G HA3 0.340 4.300 3.960 -0.000 0.000 0.222 205 G C -0.538 174.871 174.900 0.848 0.000 1.269 205 G CA -0.014 45.585 45.100 0.831 0.000 1.032 205 G HN 0.477 nan 8.290 nan 0.000 0.502 206 L N 1.739 123.274 121.223 0.520 0.000 2.307 206 L HA 0.722 5.062 4.340 -0.000 0.000 0.284 206 L C 0.098 176.943 176.870 -0.043 0.000 1.023 206 L CA -0.120 54.700 54.840 -0.034 0.000 0.810 206 L CB 1.805 43.550 42.059 -0.524 0.000 1.231 206 L HN 0.182 nan 8.230 nan 0.000 0.423 207 S N 4.078 119.799 115.700 0.035 0.000 2.724 207 S HA 0.916 5.386 4.470 -0.000 0.000 0.278 207 S C -1.141 173.469 174.600 0.016 0.000 1.190 207 S CA -0.901 57.300 58.200 0.001 0.000 0.860 207 S CB 1.781 64.532 63.200 -0.747 0.000 1.206 207 S HN 0.912 nan 8.310 nan 0.000 0.507 208 R N -0.764 119.605 120.500 -0.219 0.000 2.828 208 R HA 0.510 4.850 4.340 -0.000 0.000 0.280 208 R C -0.210 175.861 176.300 -0.381 0.000 1.020 208 R CA -1.058 54.836 56.100 -0.345 0.000 0.855 208 R CB 0.440 30.409 30.300 -0.551 0.000 1.278 208 R HN 0.561 nan 8.270 nan 0.000 0.495 209 R N 0.156 120.338 120.500 -0.530 0.000 2.057 209 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 209 R C -0.027 176.085 176.300 -0.314 0.000 1.136 209 R CA 2.147 57.932 56.100 -0.525 0.000 0.952 209 R CB -0.219 29.486 30.300 -0.993 0.000 0.848 209 R HN 0.802 nan 8.270 nan 0.000 0.430 210 N N -3.022 115.532 118.700 -0.243 0.000 3.046 210 N HA 0.136 4.876 4.740 -0.000 0.000 0.243 210 N C -2.726 172.729 175.510 -0.091 0.000 1.452 210 N CA -1.320 51.662 53.050 -0.112 0.000 0.882 210 N CB 1.234 39.708 38.487 -0.023 0.000 1.425 210 N HN -0.398 nan 8.380 nan 0.000 0.517 211 P HA -0.107 nan 4.420 nan 0.000 0.219 211 P C 0.543 177.774 177.300 -0.114 0.000 1.144 211 P CA 1.293 64.299 63.100 -0.157 0.000 0.806 211 P CB 0.149 31.783 31.700 -0.109 0.000 0.771 212 S N -2.875 112.796 115.700 -0.050 0.000 2.522 212 S HA 0.002 4.472 4.470 -0.000 0.000 0.227 212 S C 0.327 174.796 174.600 -0.219 0.000 0.986 212 S CA 0.483 58.606 58.200 -0.129 0.000 0.929 212 S CB -0.461 62.646 63.200 -0.156 0.000 0.769 212 S HN 0.133 nan 8.310 nan 0.000 0.529 213 Y N 1.727 121.909 120.300 -0.196 0.000 2.387 213 Y HA 0.448 4.998 4.550 -0.000 0.000 0.336 213 Y C -2.075 173.653 175.900 -0.286 0.000 1.067 213 Y CA -2.695 55.284 58.100 -0.202 0.000 1.114 213 Y CB 0.796 39.137 38.460 -0.199 0.000 1.208 213 Y HN 0.019 nan 8.280 nan 0.000 0.458 214 P HA 0.051 nan 4.420 nan 0.000 0.277 214 P C -1.165 176.027 177.300 -0.181 0.000 1.271 214 P CA -0.547 62.465 63.100 -0.147 0.000 0.795 214 P CB 1.097 32.767 31.700 -0.050 0.000 1.101 215 W N 0.405 121.649 121.300 -0.093 0.000 2.345 215 W HA 0.421 5.081 4.660 0.000 0.000 0.308 215 W C -0.066 176.320 176.519 -0.223 0.000 1.273 215 W CA -0.344 56.897 57.345 -0.173 0.000 1.243 215 W CB 0.433 29.762 29.460 -0.218 0.000 1.260 215 W HN 0.050 nan 8.180 nan 0.000 0.509 216 L N 3.218 124.475 121.223 0.057 0.000 2.386 216 L HA 0.490 4.830 4.340 -0.000 0.000 0.271 216 L C -0.354 176.530 176.870 0.023 0.000 0.993 216 L CA -1.045 53.798 54.840 0.005 0.000 0.819 216 L CB 1.270 43.374 42.059 0.075 0.000 1.294 216 L HN 0.419 nan 8.230 nan 0.000 0.414 217 W N 1.580 122.994 121.300 0.190 0.000 2.126 217 W HA 0.152 4.812 4.660 -0.000 0.000 0.346 217 W C 1.471 178.111 176.519 0.203 0.000 1.279 217 W CA -0.248 57.221 57.345 0.207 0.000 1.259 217 W CB 0.520 30.083 29.460 0.173 0.000 1.133 217 W HN 0.605 nan 8.180 nan 0.000 0.592 218 E N 0.941 121.455 120.200 0.523 0.000 2.068 218 E HA -0.338 4.012 4.350 -0.000 0.000 0.207 218 E C 1.720 178.477 176.600 0.263 0.000 1.032 218 E CA 2.078 58.700 56.400 0.369 0.000 0.839 218 E CB -0.268 29.611 29.700 0.299 0.000 0.758 218 E HN 0.550 nan 8.360 nan 0.000 0.457 219 D N -1.013 119.532 120.400 0.243 0.000 2.384 219 D HA -0.123 4.517 4.640 -0.000 0.000 0.222 219 D C 1.339 177.743 176.300 0.173 0.000 0.976 219 D CA 1.100 55.204 54.000 0.174 0.000 0.915 219 D CB 0.106 40.990 40.800 0.141 0.000 0.896 219 D HN 0.428 nan 8.370 nan 0.000 0.523 220 G N 0.492 109.420 108.800 0.214 0.000 2.194 220 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.236 220 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.236 220 G C 0.383 175.397 174.900 0.189 0.000 0.987 220 G CA 0.302 45.507 45.100 0.174 0.000 0.635 220 G HN 0.738 nan 8.290 nan 0.000 0.520 221 S N 1.838 117.692 115.700 0.255 0.000 2.564 221 S HA 0.615 5.085 4.470 -0.000 0.000 0.278 221 S C -1.471 173.323 174.600 0.323 0.000 1.333 221 S CA -0.523 57.842 58.200 0.276 0.000 1.048 221 S CB 2.081 65.458 63.200 0.295 0.000 0.900 221 S HN 0.474 nan 8.310 nan 0.000 0.505 222 P HA 0.176 nan 4.420 nan 0.000 0.274 222 P C -0.541 176.859 177.300 0.167 0.000 1.256 222 P CA -0.754 62.426 63.100 0.133 0.000 0.795 222 P CB 0.450 32.204 31.700 0.089 0.000 1.038 223 L N 2.122 123.348 121.223 0.005 0.000 2.334 223 L HA 0.280 4.620 4.340 -0.000 0.000 0.286 223 L C 0.574 177.460 176.870 0.026 0.000 1.108 223 L CA -0.401 54.433 54.840 -0.011 0.000 0.875 223 L CB -1.167 40.755 42.059 -0.228 0.000 1.246 223 L HN 0.353 nan 8.230 nan 0.000 0.439 224 M N 8.052 127.733 119.600 0.135 0.000 2.243 224 M HA 0.080 4.560 4.480 -0.000 0.000 0.365 224 M C -1.968 174.289 176.300 -0.072 0.000 1.327 224 M CA -0.637 54.692 55.300 0.049 0.000 0.918 224 M CB 0.362 33.017 32.600 0.092 0.000 1.894 224 M HN 0.483 nan 8.290 nan 0.000 0.473 225 P HA 0.009 nan 4.420 nan 0.000 0.272 225 P C -0.948 176.196 177.300 -0.261 0.000 1.230 225 P CA 0.320 63.231 63.100 -0.316 0.000 0.788 225 P CB 0.337 31.762 31.700 -0.457 0.000 0.949 226 H N -0.370 118.649 119.070 -0.085 0.000 2.880 226 H HA -0.099 4.457 4.556 -0.000 0.000 0.304 226 H C 0.479 175.767 175.328 -0.066 0.000 1.259 226 H CA 0.413 56.425 56.048 -0.060 0.000 1.153 226 H CB -2.228 27.520 29.762 -0.024 0.000 1.395 226 H HN 0.430 nan 8.280 nan 0.000 0.420 227 L N -1.516 119.655 121.223 -0.088 0.000 2.624 227 L HA 0.232 4.572 4.340 -0.000 0.000 0.222 227 L C 0.444 177.340 176.870 0.044 0.000 1.046 227 L CA 0.542 55.341 54.840 -0.068 0.000 0.872 227 L CB 0.511 42.452 42.059 -0.196 0.000 1.190 227 L HN 0.160 nan 8.230 nan 0.000 0.487 228 F N -2.164 117.801 119.950 0.024 0.000 2.878 228 F HA 0.551 5.077 4.527 -0.000 0.000 0.322 228 F C -1.156 174.607 175.800 -0.062 0.000 1.154 228 F CA -1.613 56.373 58.000 -0.024 0.000 0.896 228 F CB 0.861 39.836 39.000 -0.042 0.000 1.313 228 F HN -0.316 nan 8.300 nan 0.000 0.451 229 R N 1.524 122.172 120.500 0.247 0.000 2.343 229 R HA 0.740 5.080 4.340 -0.000 0.000 0.320 229 R C -1.743 174.605 176.300 0.081 0.000 0.956 229 R CA -0.759 55.404 56.100 0.106 0.000 0.836 229 R CB 1.442 31.762 30.300 0.034 0.000 1.151 229 R HN 0.723 nan 8.270 nan 0.000 0.450 230 V N 6.327 126.271 119.914 0.049 0.000 2.521 230 V HA 0.308 4.428 4.120 -0.000 0.000 0.286 230 V C 0.888 176.946 176.094 -0.061 0.000 1.034 230 V CA 0.122 62.370 62.300 -0.086 0.000 1.045 230 V CB 0.607 32.298 31.823 -0.219 0.000 0.974 230 V HN 0.758 nan 8.190 nan 0.000 0.480 231 R N 2.754 123.154 120.500 -0.166 0.000 3.287 231 R HA 0.810 5.149 4.340 -0.000 0.000 0.221 231 R C 0.903 177.229 176.300 0.044 0.000 1.684 231 R CA -0.208 55.843 56.100 -0.082 0.000 0.976 231 R CB 0.153 30.329 30.300 -0.207 0.000 2.102 231 R HN 0.948 nan 8.270 nan 0.000 0.541 232 G N 0.426 109.312 108.800 0.144 0.000 2.552 232 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.265 232 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.265 232 G C -0.311 174.697 174.900 0.180 0.000 1.234 232 G CA -0.080 45.146 45.100 0.210 0.000 0.944 232 G HN 0.768 nan 8.290 nan 0.000 0.568 233 A N 0.382 123.329 122.820 0.212 0.000 3.030 233 A HA 0.529 4.849 4.320 -0.000 0.000 0.273 233 A C 1.785 179.508 177.584 0.233 0.000 1.841 233 A CA 1.183 53.355 52.037 0.224 0.000 1.479 233 A CB -0.700 18.485 19.000 0.309 0.000 1.048 233 A HN 2.279 nan 8.150 nan 0.000 0.612 234 V N -0.175 119.852 119.914 0.188 0.000 3.306 234 V HA 0.042 4.162 4.120 -0.000 0.000 0.264 234 V C 1.011 177.159 176.094 0.090 0.000 1.149 234 V CA 1.404 63.818 62.300 0.190 0.000 1.143 234 V CB -0.462 31.472 31.823 0.186 0.000 0.767 234 V HN 0.876 nan 8.190 nan 0.000 0.476 235 S N -0.147 115.589 115.700 0.060 0.000 2.257 235 S HA 0.742 5.212 4.470 -0.000 0.000 0.191 235 S C -0.302 174.274 174.600 -0.041 0.000 1.386 235 S CA -0.600 57.603 58.200 0.004 0.000 1.233 235 S CB 0.398 63.603 63.200 0.008 0.000 1.138 235 S HN 0.654 nan 8.310 nan 0.000 0.483 236 Q N 0.161 119.912 119.800 -0.083 0.000 2.693 236 Q HA 0.692 5.032 4.340 -0.000 0.000 0.306 236 Q C -1.318 174.500 176.000 -0.302 0.000 0.969 236 Q CA -0.694 54.968 55.803 -0.235 0.000 0.757 236 Q CB 1.977 30.485 28.738 -0.383 0.000 1.494 236 Q HN 0.346 nan 8.270 nan 0.000 0.459 237 T N 0.877 115.142 114.554 -0.482 0.000 3.031 237 T HA 0.600 4.949 4.350 -0.000 0.000 0.305 237 T C -1.689 172.745 174.700 -0.444 0.000 0.985 237 T CA -0.520 61.375 62.100 -0.341 0.000 1.008 237 T CB 0.279 69.040 68.868 -0.180 0.000 1.005 237 T HN 0.336 nan 8.240 nan 0.000 0.444 238 Y N 2.079 122.360 120.300 -0.032 0.000 2.549 238 Y HA 0.404 4.954 4.550 -0.000 0.000 0.339 238 Y C -1.677 174.202 175.900 -0.035 0.000 1.053 238 Y CA -2.485 55.604 58.100 -0.019 0.000 1.105 238 Y CB 0.937 39.397 38.460 0.000 0.000 1.258 238 Y HN 0.387 nan 8.280 nan 0.000 0.478 239 P HA -0.154 nan 4.420 nan 0.000 0.216 239 P C 0.945 178.269 177.300 0.041 0.000 1.153 239 P CA 1.800 64.938 63.100 0.063 0.000 0.858 239 P CB 0.273 32.010 31.700 0.062 0.000 0.789 240 S N -1.695 114.041 115.700 0.059 0.000 2.558 240 S HA 0.357 4.827 4.470 -0.000 0.000 0.217 240 S C 1.035 175.621 174.600 -0.022 0.000 0.975 240 S CA 0.595 58.804 58.200 0.015 0.000 0.912 240 S CB -0.521 62.688 63.200 0.015 0.000 0.776 240 S HN 0.458 nan 8.310 nan 0.000 0.526 241 G N 0.824 109.637 108.800 0.023 0.000 2.660 241 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.247 241 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.247 241 G C -0.584 174.337 174.900 0.034 0.000 1.328 241 G CA -0.615 44.468 45.100 -0.028 0.000 0.884 241 G HN 0.248 nan 8.290 nan 0.000 0.531 242 T N -0.121 114.419 114.554 -0.022 0.000 2.823 242 T HA 0.617 4.967 4.350 -0.000 0.000 0.279 242 T C -0.308 174.398 174.700 0.010 0.000 0.998 242 T CA 0.065 62.219 62.100 0.089 0.000 0.994 242 T CB 1.434 70.397 68.868 0.158 0.000 0.960 242 T HN 1.040 nan 8.240 nan 0.000 0.448 243 c N 2.449 121.071 118.600 0.037 0.000 2.609 243 c HA 0.844 5.414 4.570 -0.000 0.000 0.313 243 c C 0.537 174.774 174.090 0.245 0.000 1.175 243 c CA -1.151 55.059 56.329 -0.198 0.000 1.434 243 c CB 0.707 42.596 42.510 -1.035 0.000 2.005 243 c HN 1.065 nan 8.230 nan 0.000 0.471 244 A N 2.450 125.321 122.820 0.084 0.000 2.309 244 A HA 0.818 5.138 4.320 -0.000 0.000 0.298 244 A C -0.885 176.959 177.584 0.433 0.000 1.165 244 A CA -0.163 51.893 52.037 0.031 0.000 0.821 244 A CB 0.342 19.070 19.000 -0.452 0.000 1.102 244 A HN 1.174 nan 8.150 nan 0.000 0.500 245 Y N 0.237 120.705 120.300 0.279 0.000 2.553 245 Y HA 0.737 5.287 4.550 -0.000 0.000 0.347 245 Y C -0.969 175.008 175.900 0.128 0.000 1.019 245 Y CA -1.739 56.507 58.100 0.244 0.000 1.032 245 Y CB 1.109 39.531 38.460 -0.063 0.000 1.284 245 Y HN 0.636 nan 8.280 nan 0.000 0.466 246 I N 3.113 123.884 120.570 0.336 0.000 2.392 246 I HA 0.457 4.627 4.170 -0.000 0.000 0.295 246 I C -1.055 175.296 176.117 0.389 0.000 0.985 246 I CA -0.588 60.830 61.300 0.197 0.000 1.221 246 I CB 1.436 39.447 38.000 0.020 0.000 1.366 246 I HN 0.909 nan 8.210 nan 0.000 0.467 247 Q N 6.344 126.366 119.800 0.370 0.000 2.345 247 Q HA 0.352 4.692 4.340 -0.000 0.000 0.275 247 Q C -0.093 176.048 176.000 0.234 0.000 1.063 247 Q CA -0.815 55.189 55.803 0.336 0.000 0.819 247 Q CB 1.810 30.742 28.738 0.325 0.000 1.356 247 Q HN 0.706 nan 8.270 nan 0.000 0.418 248 R N 1.829 122.411 120.500 0.137 0.000 3.569 248 R HA -0.359 3.980 4.340 -0.000 0.000 0.260 248 R C 0.602 176.937 176.300 0.059 0.000 1.078 248 R CA 1.576 57.719 56.100 0.072 0.000 0.716 248 R CB -1.501 28.842 30.300 0.072 0.000 1.088 248 R HN 1.098 nan 8.270 nan 0.000 0.473 249 G N -3.233 105.587 108.800 0.034 0.000 2.376 249 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.208 249 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.208 249 G C 0.060 174.940 174.900 -0.034 0.000 1.032 249 G CA -0.093 45.002 45.100 -0.009 0.000 0.641 249 G HN 0.839 nan 8.290 nan 0.000 0.503 250 A N 0.007 122.826 122.820 -0.000 0.000 2.281 250 A HA 0.853 5.173 4.320 -0.000 0.000 0.329 250 A C 0.000 177.371 177.584 -0.355 0.000 1.122 250 A CA 0.047 51.951 52.037 -0.221 0.000 0.850 250 A CB 1.746 20.522 19.000 -0.372 0.000 1.207 250 A HN 1.169 nan 8.150 nan 0.000 0.495 251 V N 0.870 120.416 119.914 -0.613 0.000 2.481 251 V HA 0.479 4.598 4.120 -0.000 0.000 0.286 251 V C -1.161 174.463 176.094 -0.783 0.000 1.042 251 V CA -0.086 61.838 62.300 -0.627 0.000 0.928 251 V CB 0.530 31.824 31.823 -0.882 0.000 0.986 251 V HN 0.705 nan 8.190 nan 0.000 0.462 252 Y N 1.693 121.623 120.300 -0.616 0.000 2.477 252 Y HA 0.741 5.291 4.550 -0.000 0.000 0.347 252 Y C 0.351 175.941 175.900 -0.516 0.000 0.981 252 Y CA -0.837 56.914 58.100 -0.582 0.000 1.033 252 Y CB 1.791 39.821 38.460 -0.717 0.000 1.245 252 Y HN 0.735 nan 8.280 nan 0.000 0.455 253 A N 1.727 124.527 122.820 -0.033 0.000 2.322 253 A HA 0.761 5.080 4.320 -0.000 0.000 0.269 253 A C -0.427 177.313 177.584 0.260 0.000 1.094 253 A CA -0.105 52.030 52.037 0.163 0.000 0.807 253 A CB 1.109 20.349 19.000 0.400 0.000 1.047 253 A HN 0.767 nan 8.150 nan 0.000 0.487 254 E N 0.244 120.660 120.200 0.359 0.000 2.422 254 E HA 0.199 4.549 4.350 -0.000 0.000 0.280 254 E C -1.298 175.392 176.600 0.149 0.000 1.091 254 E CA -0.642 55.946 56.400 0.312 0.000 0.849 254 E CB 0.760 30.749 29.700 0.481 0.000 1.353 254 E HN 0.544 nan 8.360 nan 0.000 0.449 255 N N 1.362 119.938 118.700 -0.207 0.000 2.452 255 N HA 0.024 4.763 4.740 -0.000 0.000 0.266 255 N C 0.495 175.978 175.510 -0.045 0.000 1.175 255 N CA 0.113 52.837 53.050 -0.545 0.000 0.945 255 N CB 0.268 38.215 38.487 -0.899 0.000 1.063 255 N HN 0.592 nan 8.380 nan 0.000 0.472 256 c N 3.461 122.030 118.600 -0.051 0.000 2.422 256 c HA -0.084 4.485 4.570 -0.000 0.000 0.286 256 c C 2.375 176.520 174.090 0.091 0.000 1.412 256 c CA 0.009 56.320 56.329 -0.030 0.000 1.786 256 c CB -1.653 40.751 42.510 -0.177 0.000 1.835 256 c HN 0.870 nan 8.230 nan 0.000 0.533 257 I N -1.343 119.256 120.570 0.049 0.000 2.830 257 I HA 0.069 4.239 4.170 -0.000 0.000 0.263 257 I C 0.649 176.829 176.117 0.105 0.000 1.230 257 I CA 0.785 62.126 61.300 0.068 0.000 1.480 257 I CB -0.470 37.544 38.000 0.023 0.000 1.095 257 I HN 0.139 nan 8.210 nan 0.000 0.455 258 L N 3.022 124.325 121.223 0.134 0.000 2.418 258 L HA 0.369 4.709 4.340 -0.000 0.000 0.274 258 L C 0.842 177.802 176.870 0.149 0.000 1.135 258 L CA -0.461 54.431 54.840 0.086 0.000 0.870 258 L CB 0.644 42.712 42.059 0.015 0.000 1.154 258 L HN 0.235 nan 8.230 nan 0.000 0.462 259 A N 3.707 126.520 122.820 -0.011 0.000 2.462 259 A HA 0.666 4.986 4.320 -0.000 0.000 0.243 259 A C 0.234 177.604 177.584 -0.356 0.000 1.076 259 A CA 0.443 52.422 52.037 -0.096 0.000 0.773 259 A CB 0.417 19.276 19.000 -0.235 0.000 1.010 259 A HN 0.924 nan 8.150 nan 0.000 0.493 260 A N 1.056 123.617 122.820 -0.431 0.000 2.544 260 A HA 0.645 4.965 4.320 -0.000 0.000 0.291 260 A C -0.714 176.466 177.584 -0.673 0.000 1.055 260 A CA -0.763 50.773 52.037 -0.835 0.000 0.651 260 A CB 0.058 18.334 19.000 -1.207 0.000 1.296 260 A HN 0.687 nan 8.150 nan 0.000 0.431 261 F N 1.201 120.799 119.950 -0.587 0.000 2.239 261 F HA 0.685 5.212 4.527 -0.000 0.000 0.288 261 F C 1.527 177.191 175.800 -0.227 0.000 1.225 261 F CA 0.877 58.607 58.000 -0.450 0.000 1.162 261 F CB 0.662 39.166 39.000 -0.827 0.000 1.484 261 F HN 1.003 nan 8.300 nan 0.000 0.512 262 S N -1.107 114.722 115.700 0.214 0.000 2.655 262 S HA 0.719 5.189 4.470 -0.000 0.000 0.266 262 S C -1.412 173.331 174.600 0.238 0.000 1.149 262 S CA -1.063 57.327 58.200 0.317 0.000 0.818 262 S CB 1.222 64.621 63.200 0.332 0.000 1.130 262 S HN 0.407 nan 8.310 nan 0.000 0.476 263 I N 0.469 121.123 120.570 0.139 0.000 2.545 263 I HA 0.580 4.750 4.170 -0.000 0.000 0.292 263 I C -0.765 175.349 176.117 -0.004 0.000 1.040 263 I CA -0.641 60.606 61.300 -0.088 0.000 1.068 263 I CB 1.968 39.843 38.000 -0.209 0.000 1.251 263 I HN 0.759 nan 8.210 nan 0.000 0.424 264 c N 3.764 122.326 118.600 -0.063 0.000 2.562 264 c HA 0.754 5.323 4.570 -0.000 0.000 0.332 264 c C -0.375 173.753 174.090 0.062 0.000 1.201 264 c CA -0.441 55.892 56.329 0.007 0.000 1.803 264 c CB 1.605 44.107 42.510 -0.013 0.000 2.328 264 c HN 0.857 nan 8.230 nan 0.000 0.500 265 Q N 1.301 121.168 119.800 0.112 0.000 2.482 265 Q HA 0.790 5.130 4.340 -0.000 0.000 0.286 265 Q C -1.976 174.066 176.000 0.069 0.000 1.007 265 Q CA -0.841 54.984 55.803 0.036 0.000 0.801 265 Q CB 2.089 30.725 28.738 -0.169 0.000 1.455 265 Q HN 0.836 nan 8.270 nan 0.000 0.398 266 K N 0.540 120.936 120.400 -0.006 0.000 2.569 266 K HA 0.398 4.718 4.320 -0.000 0.000 0.259 266 K C -1.315 175.234 176.600 -0.086 0.000 0.932 266 K CA -1.063 55.197 56.287 -0.044 0.000 0.833 266 K CB 1.887 34.347 32.500 -0.067 0.000 1.340 266 K HN 0.517 nan 8.250 nan 0.000 0.429 267 K N 1.156 121.517 120.400 -0.066 0.000 2.586 267 K HA 0.016 4.336 4.320 -0.000 0.000 0.280 267 K C 0.152 176.712 176.600 -0.066 0.000 0.972 267 K CA 0.580 56.837 56.287 -0.050 0.000 1.040 267 K CB 0.283 32.760 32.500 -0.038 0.000 0.870 267 K HN 0.696 nan 8.250 nan 0.000 0.497 268 A N 3.146 125.953 122.820 -0.022 0.000 2.409 268 A HA 0.036 4.356 4.320 -0.000 0.000 0.262 268 A C 0.179 177.703 177.584 -0.101 0.000 1.113 268 A CA -0.514 51.490 52.037 -0.055 0.000 0.790 268 A CB 0.213 19.257 19.000 0.072 0.000 1.046 268 A HN 0.741 nan 8.150 nan 0.000 0.496 269 N N 2.623 121.222 118.700 -0.170 0.000 2.406 269 N HA 0.125 4.865 4.740 -0.000 0.000 0.265 269 N C -0.207 175.205 175.510 -0.164 0.000 1.203 269 N CA 0.157 53.114 53.050 -0.155 0.000 0.945 269 N CB 0.257 38.639 38.487 -0.174 0.000 1.165 269 N HN 0.612 nan 8.380 nan 0.000 0.485 270 L N 3.107 124.267 121.223 -0.105 0.000 3.017 270 L HA 0.296 4.636 4.340 -0.000 0.000 0.255 270 L C 0.857 177.685 176.870 -0.070 0.000 1.247 270 L CA -0.219 54.569 54.840 -0.087 0.000 1.038 270 L CB 0.068 42.110 42.059 -0.029 0.000 1.380 270 L HN 0.303 nan 8.230 nan 0.000 0.548 271 R N 1.451 121.904 120.500 -0.079 0.000 2.215 271 R HA 0.618 4.957 4.340 -0.000 0.000 0.336 271 R C 0.379 176.638 176.300 -0.069 0.000 0.996 271 R CA -0.233 55.830 56.100 -0.062 0.000 0.847 271 R CB 1.125 31.391 30.300 -0.056 0.000 1.127 271 R HN 0.157 nan 8.270 nan 0.000 0.465 272 A N 0.000 122.786 122.820 -0.057 0.000 2.254 272 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 272 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 272 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486