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 3kqg_1_B DATA FIRST_RESID 167 DATA SEQUENCE LNTKIRALQG SLENMSKLLK RQNDILQVVS QGWKYFKGNF YYFSLIPKTW DATA SEQUENCE YSAEQFcVSR NSHLTSVTSE SEQEFLYKTA GGLIYWIGLT KAGXXGDWSW DATA SEQUENCE VDDTPFNKVQ SARFWIPGEP NNAGNNEHcG NIKAPSLQAW NDAPcDKTFL DATA SEQUENCE FIcKRPYVP 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 167 L HA 0.000 nan 4.340 nan 0.000 0.249 167 L C 0.000 176.870 176.870 -0.001 0.000 1.165 167 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 167 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 168 N N -0.334 118.365 118.700 -0.001 0.000 2.133 168 N HA -0.219 4.521 4.740 -0.000 0.000 0.193 168 N C 1.321 176.830 175.510 -0.001 0.000 1.012 168 N CA 2.044 55.093 53.050 -0.001 0.000 0.871 168 N CB -0.658 37.829 38.487 -0.001 0.000 1.011 168 N HN 0.910 nan 8.380 nan 0.000 0.435 169 T N -0.959 113.595 114.554 -0.001 0.000 2.592 169 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 169 T C 1.764 176.463 174.700 -0.001 0.000 1.060 169 T CA 1.691 63.790 62.100 -0.001 0.000 1.167 169 T CB -0.303 68.564 68.868 -0.001 0.000 0.863 169 T HN 0.241 nan 8.240 nan 0.000 0.431 170 K N -0.273 120.126 120.400 -0.001 0.000 2.426 170 K HA 0.211 4.531 4.320 -0.000 0.000 0.193 170 K C 2.013 178.613 176.600 -0.001 0.000 1.028 170 K CA -0.053 56.233 56.287 -0.001 0.000 1.047 170 K CB 0.002 32.501 32.500 -0.001 0.000 0.821 170 K HN 0.297 nan 8.250 nan 0.000 0.513 171 I N 1.381 121.950 120.570 -0.001 0.000 2.277 171 I HA -0.157 4.013 4.170 -0.000 0.000 0.243 171 I C 1.757 177.874 176.117 -0.001 0.000 1.094 171 I CA 1.272 62.571 61.300 -0.001 0.000 1.393 171 I CB -0.359 37.640 38.000 -0.001 0.000 1.078 171 I HN 0.162 nan 8.210 nan 0.000 0.417 172 R N 0.417 120.916 120.500 -0.001 0.000 2.285 172 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 172 R C 2.083 178.382 176.300 -0.001 0.000 1.068 172 R CA 0.896 56.995 56.100 -0.001 0.000 1.004 172 R CB -0.137 30.162 30.300 -0.001 0.000 0.873 172 R HN 0.314 nan 8.270 nan 0.000 0.467 173 A N 1.424 124.243 122.820 -0.001 0.000 1.854 173 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 173 A C 2.126 179.710 177.584 -0.001 0.000 1.192 173 A CA 0.762 52.798 52.037 -0.001 0.000 0.611 173 A CB -0.393 18.606 19.000 -0.001 0.000 0.832 173 A HN 0.145 nan 8.150 nan 0.000 0.442 174 L N -0.573 120.649 121.223 -0.001 0.000 2.042 174 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 174 L C 2.918 179.788 176.870 -0.001 0.000 1.076 174 L CA 1.921 56.760 54.840 -0.001 0.000 0.749 174 L CB -0.649 41.410 42.059 -0.001 0.000 0.893 174 L HN 0.625 nan 8.230 nan 0.000 0.432 175 Q N 0.197 119.996 119.800 -0.001 0.000 2.045 175 Q HA -0.208 4.131 4.340 -0.000 0.000 0.206 175 Q C 2.141 178.140 176.000 -0.001 0.000 0.991 175 Q CA 2.131 57.933 55.803 -0.001 0.000 0.851 175 Q CB -0.304 28.433 28.738 -0.002 0.000 0.911 175 Q HN 0.513 nan 8.270 nan 0.000 0.418 176 G N 0.305 109.104 108.800 -0.002 0.000 2.480 176 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.216 176 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.216 176 G C 1.554 176.453 174.900 -0.001 0.000 1.200 176 G CA 1.529 46.628 45.100 -0.002 0.000 0.782 176 G HN 0.575 nan 8.290 nan 0.000 0.554 177 S N 0.304 116.003 115.700 -0.001 0.000 2.400 177 S HA -0.101 4.369 4.470 -0.000 0.000 0.232 177 S C 2.294 176.894 174.600 -0.001 0.000 1.025 177 S CA 1.490 59.690 58.200 -0.001 0.000 0.993 177 S CB -0.327 62.872 63.200 -0.001 0.000 0.808 177 S HN 0.158 nan 8.310 nan 0.000 0.478 178 L N 3.010 124.233 121.223 -0.001 0.000 2.027 178 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 178 L C 2.676 179.545 176.870 -0.001 0.000 1.074 178 L CA 2.255 57.095 54.840 -0.001 0.000 0.745 178 L CB -0.963 41.095 42.059 -0.001 0.000 0.898 178 L HN 0.620 nan 8.230 nan 0.000 0.433 179 E N -1.853 118.347 120.200 -0.001 0.000 2.204 179 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 179 E C 1.546 178.145 176.600 -0.000 0.000 0.989 179 E CA 1.076 57.475 56.400 -0.001 0.000 0.824 179 E CB -0.471 29.228 29.700 -0.002 0.000 0.756 179 E HN 0.463 nan 8.360 nan 0.000 0.477 180 N N 0.977 119.677 118.700 -0.000 0.000 2.142 180 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 180 N C 1.793 177.304 175.510 0.001 0.000 1.023 180 N CA 1.285 54.335 53.050 0.000 0.000 0.852 180 N CB -0.195 38.292 38.487 -0.000 0.000 0.998 180 N HN 0.241 nan 8.380 nan 0.000 0.424 181 M N 0.015 119.616 119.600 0.000 0.000 2.132 181 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 181 M C 2.280 178.581 176.300 0.001 0.000 1.065 181 M CA 1.017 56.318 55.300 0.000 0.000 1.122 181 M CB -0.277 32.322 32.600 -0.001 0.000 1.365 181 M HN 0.119 nan 8.290 nan 0.000 0.411 182 S N 0.791 116.492 115.700 0.001 0.000 2.365 182 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 182 S C 1.803 176.405 174.600 0.004 0.000 1.039 182 S CA 1.664 59.865 58.200 0.002 0.000 1.033 182 S CB -0.162 63.039 63.200 0.001 0.000 0.887 182 S HN 0.429 nan 8.310 nan 0.000 0.447 183 K N 0.144 120.548 120.400 0.005 0.000 2.097 183 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 183 K C 2.130 178.738 176.600 0.015 0.000 1.050 183 K CA 1.282 57.575 56.287 0.010 0.000 0.938 183 K CB -0.414 32.091 32.500 0.008 0.000 0.718 183 K HN 0.350 nan 8.250 nan 0.000 0.442 184 L N 1.311 122.540 121.223 0.009 0.000 2.056 184 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 184 L C 1.995 178.865 176.870 0.000 0.000 1.078 184 L CA 1.381 56.225 54.840 0.006 0.000 0.749 184 L CB -0.528 41.532 42.059 0.002 0.000 0.901 184 L HN 0.073 nan 8.230 nan 0.000 0.433 185 L N -0.105 121.117 121.223 -0.001 0.000 2.056 185 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 185 L C 2.565 179.433 176.870 -0.003 0.000 1.078 185 L CA 1.900 56.737 54.840 -0.005 0.000 0.749 185 L CB -0.948 41.109 42.059 -0.004 0.000 0.901 185 L HN 0.409 nan 8.230 nan 0.000 0.433 186 K N -0.336 120.068 120.400 0.007 0.000 2.063 186 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 186 K C 2.410 179.028 176.600 0.030 0.000 1.048 186 K CA 1.766 58.063 56.287 0.017 0.000 0.928 186 K CB -0.217 32.297 32.500 0.024 0.000 0.713 186 K HN 0.316 nan 8.250 nan 0.000 0.442 187 R N 0.664 121.188 120.500 0.040 0.000 2.081 187 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 187 R C 2.247 178.503 176.300 -0.073 0.000 1.131 187 R CA 1.722 57.858 56.100 0.060 0.000 0.960 187 R CB -0.054 30.294 30.300 0.080 0.000 0.856 187 R HN 0.366 nan 8.270 nan 0.000 0.436 188 Q N -0.184 119.574 119.800 -0.070 0.000 2.119 188 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 188 Q C 1.769 177.713 176.000 -0.093 0.000 0.972 188 Q CA 1.552 57.293 55.803 -0.104 0.000 0.847 188 Q CB -0.167 28.535 28.738 -0.061 0.000 0.903 188 Q HN 0.361 nan 8.270 nan 0.000 0.433 189 N N 0.951 119.620 118.700 -0.052 0.000 2.120 189 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 189 N C 1.146 176.627 175.510 -0.047 0.000 1.024 189 N CA 1.477 54.504 53.050 -0.039 0.000 0.852 189 N CB -0.012 38.465 38.487 -0.017 0.000 1.003 189 N HN 0.101 nan 8.380 nan 0.000 0.424 190 D N 0.158 120.539 120.400 -0.032 0.000 2.116 190 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 190 D C 1.962 178.218 176.300 -0.074 0.000 0.998 190 D CA 0.980 54.981 54.000 0.002 0.000 0.836 190 D CB -0.287 40.615 40.800 0.169 0.000 0.951 190 D HN 0.414 nan 8.370 nan 0.000 0.449 191 I N 0.169 120.614 120.570 -0.209 0.000 2.202 191 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 191 I C 2.353 178.427 176.117 -0.072 0.000 1.091 191 I CA 0.406 61.591 61.300 -0.191 0.000 1.368 191 I CB -0.147 37.546 38.000 -0.511 0.000 1.058 191 I HN 0.005 nan 8.210 nan 0.000 0.410 192 L N 0.635 121.810 121.223 -0.080 0.000 2.042 192 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 192 L C 2.547 179.393 176.870 -0.039 0.000 1.076 192 L CA 1.910 56.728 54.840 -0.037 0.000 0.749 192 L CB -0.773 41.266 42.059 -0.033 0.000 0.893 192 L HN 0.231 nan 8.230 nan 0.000 0.432 193 Q N -0.792 118.967 119.800 -0.068 0.000 2.084 193 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 193 Q C 2.340 178.259 176.000 -0.136 0.000 0.978 193 Q CA 1.888 57.640 55.803 -0.085 0.000 0.844 193 Q CB -0.676 28.009 28.738 -0.088 0.000 0.898 193 Q HN 0.504 nan 8.270 nan 0.000 0.426 194 V N 0.041 119.809 119.914 -0.243 0.000 2.407 194 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 194 V C 2.417 178.441 176.094 -0.116 0.000 1.041 194 V CA 0.898 62.950 62.300 -0.414 0.000 1.040 194 V CB -0.416 30.741 31.823 -1.110 0.000 0.671 194 V HN 0.060 nan 8.190 nan 0.000 0.455 195 V N 0.055 119.981 119.914 0.021 0.000 2.594 195 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 195 V C 2.396 178.573 176.094 0.138 0.000 1.069 195 V CA 2.120 64.523 62.300 0.172 0.000 1.082 195 V CB -0.523 31.404 31.823 0.174 0.000 0.680 195 V HN 0.551 nan 8.190 nan 0.000 0.469 196 S N -0.611 115.130 115.700 0.067 0.000 2.555 196 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 196 S C 1.480 176.133 174.600 0.088 0.000 0.978 196 S CA 0.681 58.918 58.200 0.061 0.000 0.934 196 S CB -0.187 63.026 63.200 0.022 0.000 0.766 196 S HN 0.708 nan 8.310 nan 0.000 0.533 197 Q N -0.129 119.747 119.800 0.126 0.000 2.188 197 Q HA 0.344 4.684 4.340 -0.000 0.000 0.212 197 Q C 0.951 177.184 176.000 0.388 0.000 0.846 197 Q CA 0.067 55.985 55.803 0.192 0.000 0.989 197 Q CB 0.830 29.631 28.738 0.105 0.000 1.114 197 Q HN 0.477 nan 8.270 nan 0.000 0.488 198 G N 0.188 109.193 108.800 0.343 0.000 2.132 198 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.234 198 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.234 198 G C -0.527 174.614 174.900 0.401 0.000 0.989 198 G CA -0.395 44.900 45.100 0.325 0.000 0.676 198 G HN 0.234 nan 8.290 nan 0.000 0.522 199 W N 0.563 122.008 121.300 0.241 0.000 2.390 199 W HA 0.776 5.436 4.660 -0.000 0.000 0.362 199 W C 0.635 177.351 176.519 0.329 0.000 1.206 199 W CA -0.772 56.774 57.345 0.334 0.000 1.355 199 W CB 0.767 30.390 29.460 0.273 0.000 1.278 199 W HN -0.124 nan 8.180 nan 0.000 0.653 200 K N 0.887 121.703 120.400 0.694 0.000 2.238 200 K HA 0.474 4.794 4.320 -0.000 0.000 0.239 200 K C -1.692 175.404 176.600 0.827 0.000 0.987 200 K CA -1.132 55.536 56.287 0.635 0.000 0.857 200 K CB 2.001 34.879 32.500 0.630 0.000 1.154 200 K HN 0.519 nan 8.250 nan 0.000 0.439 201 Y N 0.406 120.997 120.300 0.485 0.000 2.457 201 Y HA 0.575 5.125 4.550 -0.000 0.000 0.343 201 Y C -1.959 174.003 175.900 0.103 0.000 0.994 201 Y CA -1.395 56.906 58.100 0.336 0.000 1.031 201 Y CB 1.449 40.036 38.460 0.211 0.000 1.246 201 Y HN 0.536 nan 8.280 nan 0.000 0.449 202 F N 6.287 125.568 119.950 -1.116 0.000 2.722 202 F HA 0.372 4.899 4.527 -0.000 0.000 0.336 202 F C -0.839 174.403 175.800 -0.931 0.000 1.216 202 F CA -1.199 56.123 58.000 -1.130 0.000 1.065 202 F CB 1.170 39.194 39.000 -1.627 0.000 1.325 202 F HN 0.648 nan 8.300 nan 0.000 0.524 203 K N 4.950 124.526 120.400 -1.372 0.000 3.689 203 K HA -0.162 4.158 4.320 -0.000 0.000 0.276 203 K C 0.826 177.120 176.600 -0.510 0.000 0.932 203 K CA 1.038 56.793 56.287 -0.888 0.000 0.758 203 K CB -1.460 30.425 32.500 -1.024 0.000 1.500 203 K HN 1.549 nan 8.250 nan 0.000 0.448 204 G N -0.078 108.502 108.800 -0.368 0.000 2.148 204 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 204 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 204 G C -0.276 174.562 174.900 -0.102 0.000 0.981 204 G CA 0.293 45.379 45.100 -0.025 0.000 0.670 204 G HN 0.519 nan 8.290 nan 0.000 0.528 205 N N -0.851 117.659 118.700 -0.317 0.000 2.264 205 N HA 0.632 5.372 4.740 -0.000 0.000 0.288 205 N C -1.216 174.111 175.510 -0.305 0.000 1.094 205 N CA -0.464 52.408 53.050 -0.297 0.000 0.817 205 N CB 1.386 39.688 38.487 -0.308 0.000 1.604 205 N HN -0.038 nan 8.380 nan 0.000 0.473 206 F N 1.379 121.342 119.950 0.022 0.000 2.422 206 F HA 0.484 5.011 4.527 -0.000 0.000 0.333 206 F C -0.187 175.718 175.800 0.175 0.000 1.095 206 F CA -0.255 57.910 58.000 0.274 0.000 1.038 206 F CB 0.748 39.919 39.000 0.285 0.000 1.156 206 F HN 0.305 nan 8.300 nan 0.000 0.483 207 Y N 1.248 122.068 120.300 0.867 0.000 2.477 207 Y HA 0.414 4.964 4.550 -0.000 0.000 0.347 207 Y C -1.271 174.837 175.900 0.348 0.000 0.981 207 Y CA -1.216 57.223 58.100 0.564 0.000 1.033 207 Y CB 1.871 40.663 38.460 0.553 0.000 1.245 207 Y HN 0.481 nan 8.280 nan 0.000 0.455 208 Y N 3.417 123.612 120.300 -0.175 0.000 2.326 208 Y HA 0.547 5.097 4.550 -0.000 0.000 0.331 208 Y C -1.784 173.898 175.900 -0.364 0.000 0.962 208 Y CA -1.691 56.043 58.100 -0.611 0.000 1.167 208 Y CB 0.574 38.159 38.460 -1.459 0.000 1.148 208 Y HN 0.532 nan 8.280 nan 0.000 0.463 209 F N 5.147 124.616 119.950 -0.802 0.000 2.350 209 F HA 0.293 4.820 4.527 -0.000 0.000 0.365 209 F C 0.767 176.025 175.800 -0.903 0.000 1.122 209 F CA -0.703 56.890 58.000 -0.678 0.000 1.139 209 F CB 0.956 39.618 39.000 -0.563 0.000 1.220 209 F HN 0.538 nan 8.300 nan 0.000 0.499 210 S N 3.767 119.017 115.700 -0.750 0.000 2.579 210 S HA 0.269 4.739 4.470 -0.000 0.000 0.275 210 S C 0.651 175.006 174.600 -0.407 0.000 1.345 210 S CA -0.664 57.036 58.200 -0.834 0.000 1.031 210 S CB 0.969 63.210 63.200 -1.599 0.000 0.892 210 S HN 0.727 nan 8.310 nan 0.000 0.529 211 L N 1.203 122.275 121.223 -0.252 0.000 2.554 211 L HA 0.475 4.815 4.340 -0.000 0.000 0.225 211 L C 0.606 177.422 176.870 -0.090 0.000 1.104 211 L CA 0.194 54.962 54.840 -0.121 0.000 0.866 211 L CB -0.022 42.013 42.059 -0.039 0.000 1.047 211 L HN 0.651 nan 8.230 nan 0.000 0.468 212 I N 1.616 122.122 120.570 -0.106 0.000 2.474 212 I HA 0.386 4.556 4.170 -0.000 0.000 0.294 212 I C -2.416 173.719 176.117 0.030 0.000 1.005 212 I CA -2.280 59.014 61.300 -0.009 0.000 1.113 212 I CB 2.852 40.897 38.000 0.074 0.000 1.289 212 I HN -0.235 nan 8.210 nan 0.000 0.436 213 P HA 0.400 nan 4.420 nan 0.000 0.286 213 P C -1.709 175.721 177.300 0.216 0.000 1.261 213 P CA -0.507 62.677 63.100 0.141 0.000 0.821 213 P CB 1.507 33.231 31.700 0.039 0.000 1.013 214 K N -0.180 120.412 120.400 0.320 0.000 2.522 214 K HA 0.444 4.764 4.320 -0.000 0.000 0.275 214 K C 0.005 176.805 176.600 0.333 0.000 1.006 214 K CA -0.702 55.717 56.287 0.219 0.000 0.890 214 K CB 1.564 34.097 32.500 0.055 0.000 1.475 214 K HN 0.460 nan 8.250 nan 0.000 0.441 215 T N -2.372 112.316 114.554 0.222 0.000 2.802 215 T HA -0.012 4.338 4.350 -0.000 0.000 0.305 215 T C 0.942 175.636 174.700 -0.011 0.000 1.053 215 T CA -0.199 62.056 62.100 0.259 0.000 1.058 215 T CB 0.429 69.417 68.868 0.200 0.000 0.988 215 T HN 0.737 nan 8.240 nan 0.000 0.539 216 W N 0.950 121.843 121.300 -0.678 0.000 2.333 216 W HA -0.157 4.503 4.660 -0.000 0.000 0.316 216 W C 1.868 178.000 176.519 -0.645 0.000 1.215 216 W CA 1.325 57.918 57.345 -1.254 0.000 1.278 216 W CB -0.706 27.775 29.460 -1.631 0.000 1.154 216 W HN 0.858 nan 8.180 nan 0.000 0.486 217 Y N -0.167 120.125 120.300 -0.013 0.000 2.128 217 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 217 Y C 2.802 178.591 175.900 -0.185 0.000 1.154 217 Y CA 2.005 60.081 58.100 -0.041 0.000 1.149 217 Y CB -1.354 37.147 38.460 0.067 0.000 0.976 217 Y HN -0.183 nan 8.280 nan 0.000 0.505 218 S N -0.490 115.210 115.700 0.001 0.000 2.428 218 S HA -0.093 4.377 4.470 -0.000 0.000 0.230 218 S C 2.274 176.735 174.600 -0.232 0.000 1.014 218 S CA 0.696 58.864 58.200 -0.054 0.000 0.957 218 S CB -0.487 62.718 63.200 0.009 0.000 0.784 218 S HN 0.506 nan 8.310 nan 0.000 0.499 219 A N 1.631 124.170 122.820 -0.469 0.000 1.873 219 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 219 A C 2.024 179.215 177.584 -0.655 0.000 1.186 219 A CA 1.824 53.296 52.037 -0.942 0.000 0.616 219 A CB -0.619 17.803 19.000 -0.963 0.000 0.823 219 A HN 0.455 nan 8.150 nan 0.000 0.442 220 E N 0.292 120.126 120.200 -0.610 0.000 2.051 220 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 220 E C 2.088 178.565 176.600 -0.205 0.000 0.991 220 E CA 1.961 58.091 56.400 -0.450 0.000 0.799 220 E CB -0.436 28.900 29.700 -0.607 0.000 0.748 220 E HN 0.702 nan 8.360 nan 0.000 0.449 221 Q N -0.813 118.901 119.800 -0.144 0.000 2.096 221 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 221 Q C 2.114 178.092 176.000 -0.038 0.000 0.982 221 Q CA 1.677 57.442 55.803 -0.064 0.000 0.850 221 Q CB -0.385 28.338 28.738 -0.026 0.000 0.901 221 Q HN 0.412 nan 8.270 nan 0.000 0.422 222 F N 0.416 120.252 119.950 -0.191 0.000 2.134 222 F HA -0.278 4.249 4.527 -0.000 0.000 0.299 222 F C 2.118 177.870 175.800 -0.079 0.000 1.097 222 F CA 1.245 59.168 58.000 -0.128 0.000 1.264 222 F CB -0.153 38.736 39.000 -0.185 0.000 1.001 222 F HN 0.088 nan 8.300 nan 0.000 0.479 223 c N -0.432 118.288 118.600 0.201 0.000 2.453 223 c HA -0.128 4.442 4.570 -0.000 0.000 0.277 223 c C 2.774 176.833 174.090 -0.051 0.000 1.262 223 c CA 0.899 57.314 56.329 0.144 0.000 1.718 223 c CB -1.161 41.417 42.510 0.113 0.000 2.031 223 c HN 0.421 nan 8.230 nan 0.000 0.480 224 V N 2.176 122.004 119.914 -0.144 0.000 2.324 224 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 224 V C 2.638 178.644 176.094 -0.145 0.000 1.060 224 V CA 2.608 64.786 62.300 -0.203 0.000 1.042 224 V CB -1.018 30.709 31.823 -0.159 0.000 0.650 224 V HN 0.780 nan 8.190 nan 0.000 0.450 225 S N 0.147 115.758 115.700 -0.148 0.000 2.507 225 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 225 S C 1.505 176.001 174.600 -0.174 0.000 0.988 225 S CA 0.694 58.795 58.200 -0.165 0.000 0.944 225 S CB -0.236 62.837 63.200 -0.212 0.000 0.762 225 S HN 0.568 nan 8.310 nan 0.000 0.526 226 R N 1.281 121.694 120.500 -0.144 0.000 2.586 226 R HA 0.285 4.625 4.340 -0.000 0.000 0.336 226 R C 0.010 176.298 176.300 -0.020 0.000 1.060 226 R CA 0.012 56.074 56.100 -0.064 0.000 1.079 226 R CB -1.171 29.164 30.300 0.057 0.000 1.317 226 R HN 0.446 nan 8.270 nan 0.000 0.568 227 N N 1.434 120.096 118.700 -0.064 0.000 2.725 227 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 227 N C -1.048 174.452 175.510 -0.016 0.000 1.031 227 N CA 0.970 53.985 53.050 -0.058 0.000 0.720 227 N CB -0.733 37.719 38.487 -0.057 0.000 0.930 227 N HN 0.544 nan 8.380 nan 0.000 0.543 228 S N -1.554 114.121 115.700 -0.042 0.000 2.752 228 S HA 0.661 5.131 4.470 -0.000 0.000 0.284 228 S C -1.088 173.405 174.600 -0.178 0.000 1.189 228 S CA -0.976 57.250 58.200 0.042 0.000 0.835 228 S CB 2.326 65.694 63.200 0.280 0.000 1.192 228 S HN 0.219 nan 8.310 nan 0.000 0.506 229 H N -0.515 118.630 119.070 0.125 0.000 2.928 229 H HA 0.465 5.021 4.556 -0.000 0.000 0.371 229 H C -0.697 174.688 175.328 0.095 0.000 1.186 229 H CA -0.687 55.411 56.048 0.084 0.000 1.134 229 H CB 1.467 31.278 29.762 0.082 0.000 1.824 229 H HN 0.546 nan 8.280 nan 0.000 0.554 230 L N 1.518 122.839 121.223 0.163 0.000 2.593 230 L HA -0.082 4.258 4.340 -0.000 0.000 0.287 230 L C 1.242 178.237 176.870 0.210 0.000 1.243 230 L CA 0.722 55.642 54.840 0.133 0.000 0.890 230 L CB 0.252 42.295 42.059 -0.026 0.000 1.134 230 L HN 0.539 nan 8.230 nan 0.000 0.502 231 T N 2.542 117.212 114.554 0.193 0.000 2.940 231 T HA 0.149 4.499 4.350 -0.000 0.000 0.309 231 T C 0.412 175.165 174.700 0.088 0.000 1.056 231 T CA -0.509 61.685 62.100 0.158 0.000 1.137 231 T CB 0.410 69.398 68.868 0.200 0.000 0.976 231 T HN 0.762 nan 8.240 nan 0.000 0.547 232 S N 2.902 118.522 115.700 -0.133 0.000 2.707 232 S HA 0.710 5.180 4.470 -0.000 0.000 0.276 232 S C -0.632 173.511 174.600 -0.760 0.000 1.179 232 S CA -0.850 56.856 58.200 -0.823 0.000 0.992 232 S CB 1.378 64.070 63.200 -0.847 0.000 1.030 232 S HN 0.556 nan 8.310 nan 0.000 0.554 233 V N 1.503 120.697 119.914 -1.201 0.000 2.447 233 V HA 0.433 4.553 4.120 -0.000 0.000 0.292 233 V C 0.756 176.772 176.094 -0.131 0.000 1.021 233 V CA -0.179 61.933 62.300 -0.313 0.000 0.850 233 V CB 1.066 32.979 31.823 0.151 0.000 1.005 233 V HN 1.185 nan 8.190 nan 0.000 0.426 234 T N -0.843 113.690 114.554 -0.035 0.000 2.985 234 T HA 0.265 4.615 4.350 -0.000 0.000 0.254 234 T C 0.546 175.330 174.700 0.140 0.000 1.021 234 T CA 0.454 62.577 62.100 0.038 0.000 0.957 234 T CB 0.326 69.185 68.868 -0.016 0.000 1.047 234 T HN 0.815 nan 8.240 nan 0.000 0.511 235 S N -0.318 115.483 115.700 0.168 0.000 2.550 235 S HA 0.437 4.907 4.470 -0.000 0.000 0.270 235 S C 0.509 175.233 174.600 0.207 0.000 1.145 235 S CA -0.627 57.694 58.200 0.203 0.000 0.852 235 S CB 2.094 65.374 63.200 0.134 0.000 1.119 235 S HN 0.150 nan 8.310 nan 0.000 0.465 236 E N 1.331 121.716 120.200 0.307 0.000 2.118 236 E HA -0.189 4.160 4.350 -0.000 0.000 0.195 236 E C 1.828 178.481 176.600 0.088 0.000 0.992 236 E CA 1.740 58.287 56.400 0.246 0.000 0.804 236 E CB -0.260 29.602 29.700 0.271 0.000 0.741 236 E HN 0.661 nan 8.360 nan 0.000 0.458 237 S N 0.133 115.912 115.700 0.130 0.000 2.370 237 S HA -0.261 4.209 4.470 -0.000 0.000 0.226 237 S C 2.004 176.707 174.600 0.171 0.000 1.033 237 S CA 1.773 60.074 58.200 0.169 0.000 1.011 237 S CB -0.317 63.017 63.200 0.224 0.000 0.852 237 S HN 0.480 nan 8.310 nan 0.000 0.457 238 E N -0.084 120.228 120.200 0.187 0.000 2.072 238 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 238 E C 2.235 178.812 176.600 -0.039 0.000 0.985 238 E CA 1.327 57.816 56.400 0.148 0.000 0.801 238 E CB -0.322 29.476 29.700 0.164 0.000 0.750 238 E HN 0.601 nan 8.360 nan 0.000 0.452 239 Q N 1.155 120.870 119.800 -0.143 0.000 2.135 239 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 239 Q C 1.856 177.777 176.000 -0.133 0.000 0.981 239 Q CA 2.185 57.828 55.803 -0.267 0.000 0.856 239 Q CB -0.134 28.124 28.738 -0.801 0.000 0.902 239 Q HN 0.412 nan 8.270 nan 0.000 0.425 240 E N -1.173 118.948 120.200 -0.131 0.000 2.047 240 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 240 E C 1.736 178.000 176.600 -0.559 0.000 0.987 240 E CA 0.989 57.228 56.400 -0.269 0.000 0.799 240 E CB -0.361 29.248 29.700 -0.151 0.000 0.752 240 E HN 0.492 nan 8.360 nan 0.000 0.449 241 F N 1.531 121.083 119.950 -0.662 0.000 2.126 241 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 241 F C 1.772 177.214 175.800 -0.595 0.000 1.096 241 F CA 1.465 58.946 58.000 -0.865 0.000 1.255 241 F CB -0.216 37.841 39.000 -1.572 0.000 0.997 241 F HN 0.009 nan 8.300 nan 0.000 0.479 242 L N -0.536 120.328 121.223 -0.599 0.000 2.027 242 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 242 L C 2.634 179.307 176.870 -0.328 0.000 1.074 242 L CA 1.669 56.221 54.840 -0.479 0.000 0.745 242 L CB -1.341 40.607 42.059 -0.186 0.000 0.898 242 L HN 0.419 nan 8.230 nan 0.000 0.433 243 Y N 0.223 120.366 120.300 -0.261 0.000 2.242 243 Y HA -0.103 4.447 4.550 -0.000 0.000 0.291 243 Y C 2.325 178.092 175.900 -0.221 0.000 1.137 243 Y CA 0.775 58.765 58.100 -0.184 0.000 1.181 243 Y CB -0.623 37.752 38.460 -0.141 0.000 0.989 243 Y HN -0.086 nan 8.280 nan 0.000 0.527 244 K N 0.301 120.210 120.400 -0.818 0.000 2.001 244 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 244 K C 2.004 178.312 176.600 -0.487 0.000 1.048 244 K CA 1.940 57.838 56.287 -0.648 0.000 0.932 244 K CB -0.803 31.266 32.500 -0.720 0.000 0.715 244 K HN 0.428 nan 8.250 nan 0.000 0.437 245 T N 1.593 115.730 114.554 -0.695 0.000 2.833 245 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 245 T C 2.013 176.315 174.700 -0.664 0.000 1.054 245 T CA 1.211 62.808 62.100 -0.838 0.000 1.135 245 T CB -0.209 67.798 68.868 -1.434 0.000 0.869 245 T HN 0.304 nan 8.240 nan 0.000 0.466 246 A N 1.111 123.712 122.820 -0.365 0.000 1.978 246 A HA 0.281 4.601 4.320 -0.000 0.000 0.220 246 A C 2.082 179.676 177.584 0.017 0.000 1.170 246 A CA 1.329 53.309 52.037 -0.095 0.000 0.636 246 A CB -1.363 17.685 19.000 0.081 0.000 0.810 246 A HN 0.887 nan 8.150 nan 0.000 0.448 247 G N -2.078 106.674 108.800 -0.080 0.000 2.366 247 G HA2 0.144 4.104 3.960 -0.000 0.000 0.299 247 G HA3 0.144 4.104 3.960 -0.000 0.000 0.299 247 G C 1.473 176.374 174.900 0.002 0.000 1.020 247 G CA 1.056 46.120 45.100 -0.059 0.000 1.026 247 G HN 2.131 nan 8.290 nan 0.000 0.512 248 G N -2.051 106.769 108.800 0.032 0.000 2.217 248 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.246 248 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.246 248 G C 0.560 175.468 174.900 0.013 0.000 0.990 248 G CA 0.529 45.639 45.100 0.018 0.000 0.627 248 G HN 1.294 nan 8.290 nan 0.000 0.522 249 L N 0.826 122.081 121.223 0.054 0.000 2.439 249 L HA 0.631 4.971 4.340 -0.000 0.000 0.259 249 L C 0.927 177.758 176.870 -0.065 0.000 1.129 249 L CA -1.045 53.774 54.840 -0.036 0.000 0.803 249 L CB 1.055 43.053 42.059 -0.101 0.000 1.161 249 L HN 0.044 nan 8.230 nan 0.000 0.462 250 I N 0.858 121.266 120.570 -0.270 0.000 2.365 250 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 250 I C -1.090 174.722 176.117 -0.508 0.000 1.004 250 I CA -0.158 60.918 61.300 -0.372 0.000 1.311 250 I CB 0.671 38.284 38.000 -0.645 0.000 1.401 250 I HN 0.336 nan 8.210 nan 0.000 0.491 251 Y N 3.786 123.938 120.300 -0.246 0.000 2.346 251 Y HA 0.270 4.820 4.550 -0.000 0.000 0.332 251 Y C -0.496 175.390 175.900 -0.023 0.000 0.985 251 Y CA -0.732 57.299 58.100 -0.115 0.000 1.112 251 Y CB 1.260 39.673 38.460 -0.079 0.000 1.170 251 Y HN 0.510 nan 8.280 nan 0.000 0.447 252 W N 5.978 127.430 121.300 0.254 0.000 2.314 252 W HA 0.254 4.914 4.660 -0.000 0.000 0.339 252 W C 0.372 177.030 176.519 0.231 0.000 1.293 252 W CA -0.132 57.389 57.345 0.293 0.000 1.288 252 W CB 0.358 30.022 29.460 0.341 0.000 1.186 252 W HN 0.396 nan 8.180 nan 0.000 0.566 253 I N -0.467 120.433 120.570 0.550 0.000 3.445 253 I HA 0.723 4.893 4.170 -0.000 0.000 0.303 253 I C 1.104 177.517 176.117 0.494 0.000 1.129 253 I CA -1.223 60.297 61.300 0.367 0.000 0.989 253 I CB 1.204 39.321 38.000 0.196 0.000 1.314 253 I HN 0.467 nan 8.210 nan 0.000 0.488 254 G N 1.685 110.779 108.800 0.491 0.000 3.155 254 G HA2 0.209 4.169 3.960 -0.000 0.000 0.213 254 G HA3 0.209 4.169 3.960 -0.000 0.000 0.213 254 G C 0.311 175.570 174.900 0.598 0.000 1.196 254 G CA -0.111 45.351 45.100 0.603 0.000 0.846 254 G HN 0.366 nan 8.290 nan 0.000 0.516 255 L N 0.890 122.288 121.223 0.292 0.000 2.319 255 L HA 0.494 4.834 4.340 -0.000 0.000 0.280 255 L C 0.309 177.150 176.870 -0.049 0.000 1.099 255 L CA -0.023 54.724 54.840 -0.155 0.000 0.828 255 L CB 1.671 43.422 42.059 -0.514 0.000 1.150 255 L HN 0.026 nan 8.230 nan 0.000 0.442 256 T N 3.284 117.787 114.554 -0.085 0.000 2.889 256 T HA 0.324 4.674 4.350 -0.000 0.000 0.315 256 T C -0.824 173.695 174.700 -0.302 0.000 1.291 256 T CA -0.807 61.098 62.100 -0.325 0.000 1.028 256 T CB 1.395 69.857 68.868 -0.676 0.000 1.235 256 T HN 0.410 nan 8.240 nan 0.000 0.491 257 K N 1.418 121.493 120.400 -0.541 0.000 2.154 257 K HA 0.740 5.060 4.320 -0.000 0.000 0.264 257 K C -0.687 175.659 176.600 -0.423 0.000 1.008 257 K CA -0.697 55.184 56.287 -0.677 0.000 0.937 257 K CB 1.492 33.456 32.500 -0.894 0.000 1.002 257 K HN 0.650 nan 8.250 nan 0.000 0.469 258 A N 1.247 123.849 122.820 -0.363 0.000 2.626 258 A HA 0.570 4.890 4.320 -0.000 0.000 0.293 258 A C -0.561 176.906 177.584 -0.196 0.000 1.111 258 A CA -0.311 51.589 52.037 -0.229 0.000 0.874 258 A CB 1.004 19.919 19.000 -0.142 0.000 1.451 258 A HN 0.773 nan 8.150 nan 0.000 0.396 263 D N 1.000 121.214 120.400 -0.311 0.000 2.255 263 D HA 0.311 4.951 4.640 -0.000 0.000 0.249 263 D C 0.207 176.261 176.300 -0.411 0.000 1.078 263 D CA 0.132 53.970 54.000 -0.271 0.000 0.896 263 D CB 1.450 42.194 40.800 -0.092 0.000 1.194 263 D HN 0.356 nan 8.370 nan 0.000 0.429 264 W N 1.351 122.435 121.300 -0.359 0.000 2.158 264 W HA 0.204 4.864 4.660 -0.000 0.000 0.339 264 W C 1.011 176.997 176.519 -0.888 0.000 1.294 264 W CA -0.004 56.910 57.345 -0.718 0.000 1.231 264 W CB 0.511 29.334 29.460 -1.062 0.000 1.143 264 W HN 0.219 nan 8.180 nan 0.000 0.571 265 S N 1.177 116.581 115.700 -0.494 0.000 2.596 265 S HA 0.558 5.028 4.470 -0.000 0.000 0.270 265 S C -1.646 172.804 174.600 -0.249 0.000 1.155 265 S CA -1.371 56.657 58.200 -0.287 0.000 0.827 265 S CB 0.834 63.997 63.200 -0.061 0.000 1.130 265 S HN 0.434 nan 8.310 nan 0.000 0.467 266 W N 1.057 122.467 121.300 0.183 0.000 2.390 266 W HA 0.548 5.208 4.660 -0.000 0.000 0.312 266 W C 1.407 178.009 176.519 0.138 0.000 1.123 266 W CA -0.731 56.721 57.345 0.178 0.000 1.202 266 W CB 1.575 31.154 29.460 0.199 0.000 1.251 266 W HN 0.616 nan 8.180 nan 0.000 0.511 267 V N 3.160 123.328 119.914 0.424 0.000 2.913 267 V HA -0.246 3.874 4.120 -0.000 0.000 0.260 267 V C 1.399 177.549 176.094 0.092 0.000 1.098 267 V CA 2.391 64.872 62.300 0.302 0.000 1.121 267 V CB -0.487 31.580 31.823 0.407 0.000 0.714 267 V HN 0.692 nan 8.190 nan 0.000 0.487 268 D N -1.884 118.548 120.400 0.053 0.000 2.319 268 D HA 0.025 4.665 4.640 -0.000 0.000 0.230 268 D C 0.689 176.945 176.300 -0.073 0.000 1.094 268 D CA 0.439 54.287 54.000 -0.253 0.000 0.856 268 D CB -0.214 40.481 40.800 -0.175 0.000 0.915 268 D HN 0.457 nan 8.370 nan 0.000 0.517 269 D N -1.115 119.331 120.400 0.076 0.000 3.046 269 D HA -0.160 4.480 4.640 -0.000 0.000 0.210 269 D C -0.492 175.903 176.300 0.158 0.000 1.124 269 D CA 1.112 55.180 54.000 0.113 0.000 0.986 269 D CB -2.142 38.686 40.800 0.047 0.000 1.118 269 D HN 0.296 nan 8.370 nan 0.000 0.416 270 T N 2.220 116.885 114.554 0.186 0.000 2.871 270 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 270 T C -2.237 172.683 174.700 0.366 0.000 0.998 270 T CA -0.471 61.740 62.100 0.185 0.000 1.162 270 T CB 0.936 69.817 68.868 0.022 0.000 0.947 270 T HN -0.056 nan 8.240 nan 0.000 0.536 271 P HA 0.099 nan 4.420 nan 0.000 0.263 271 P C -0.580 177.007 177.300 0.478 0.000 1.195 271 P CA -0.279 63.011 63.100 0.317 0.000 0.762 271 P CB 0.106 31.924 31.700 0.198 0.000 0.799 272 F N 4.192 124.361 119.950 0.365 0.000 2.445 272 F HA 0.249 4.776 4.527 -0.000 0.000 0.359 272 F C 0.594 176.568 175.800 0.291 0.000 1.101 272 F CA -0.481 57.745 58.000 0.376 0.000 1.177 272 F CB 0.270 39.344 39.000 0.122 0.000 1.110 272 F HN 0.165 nan 8.300 nan 0.000 0.522 273 N N 6.227 124.777 118.700 -0.250 0.000 2.500 273 N HA 0.125 4.865 4.740 -0.000 0.000 0.236 273 N C 0.621 175.898 175.510 -0.389 0.000 1.022 273 N CA -0.135 52.800 53.050 -0.192 0.000 0.935 273 N CB 0.664 39.113 38.487 -0.062 0.000 1.147 273 N HN 0.706 nan 8.380 nan 0.000 0.512 274 K N 1.555 121.884 120.400 -0.118 0.000 2.074 274 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 274 K C 1.445 178.052 176.600 0.012 0.000 1.048 274 K CA 1.484 57.815 56.287 0.073 0.000 0.926 274 K CB -0.002 32.630 32.500 0.220 0.000 0.713 274 K HN 0.276 nan 8.250 nan 0.000 0.444 275 V N 1.468 121.368 119.914 -0.024 0.000 2.270 275 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 275 V C 2.568 178.587 176.094 -0.125 0.000 1.043 275 V CA 1.851 64.125 62.300 -0.043 0.000 1.014 275 V CB -0.563 31.242 31.823 -0.030 0.000 0.645 275 V HN 0.397 nan 8.190 nan 0.000 0.447 276 Q N 0.012 119.713 119.800 -0.166 0.000 2.084 276 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 276 Q C 2.295 177.979 176.000 -0.527 0.000 0.978 276 Q CA 2.042 57.670 55.803 -0.291 0.000 0.844 276 Q CB -0.099 28.534 28.738 -0.176 0.000 0.898 276 Q HN 0.628 nan 8.270 nan 0.000 0.426 277 S N 0.392 115.895 115.700 -0.329 0.000 2.447 277 S HA -0.049 4.421 4.470 -0.000 0.000 0.233 277 S C 1.880 176.381 174.600 -0.165 0.000 1.006 277 S CA 0.630 58.685 58.200 -0.243 0.000 0.957 277 S CB -0.164 63.029 63.200 -0.011 0.000 0.773 277 S HN 0.543 nan 8.310 nan 0.000 0.507 278 A N 2.269 125.056 122.820 -0.054 0.000 1.986 278 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 278 A C 2.075 179.637 177.584 -0.037 0.000 1.171 278 A CA 1.293 53.379 52.037 0.081 0.000 0.640 278 A CB -0.407 18.605 19.000 0.020 0.000 0.811 278 A HN 0.498 nan 8.150 nan 0.000 0.451 279 R N -1.977 118.328 120.500 -0.325 0.000 2.275 279 R HA 0.086 4.426 4.340 -0.000 0.000 0.199 279 R C 0.707 176.834 176.300 -0.289 0.000 0.989 279 R CA 0.620 56.521 56.100 -0.333 0.000 1.016 279 R CB -0.111 29.921 30.300 -0.446 0.000 0.918 279 R HN 0.509 nan 8.270 nan 0.000 0.473 280 F N -1.033 118.600 119.950 -0.530 0.000 2.746 280 F HA 0.167 4.694 4.527 -0.000 0.000 0.297 280 F C 0.480 175.638 175.800 -1.071 0.000 1.113 280 F CA -1.340 56.031 58.000 -1.048 0.000 1.367 280 F CB -0.293 37.557 39.000 -1.916 0.000 1.111 280 F HN -0.095 nan 8.300 nan 0.000 0.590 281 W N 1.121 122.229 121.300 -0.321 0.000 2.202 281 W HA 0.383 5.043 4.660 -0.000 0.000 0.332 281 W C 0.468 176.937 176.519 -0.083 0.000 1.263 281 W CA -0.670 56.617 57.345 -0.096 0.000 1.223 281 W CB 0.279 29.733 29.460 -0.009 0.000 1.128 281 W HN -0.282 nan 8.180 nan 0.000 0.573 282 I N 4.787 125.506 120.570 0.248 0.000 2.880 282 I HA -0.093 4.077 4.170 -0.000 0.000 0.296 282 I C -1.696 174.493 176.117 0.119 0.000 1.220 282 I CA -1.374 60.002 61.300 0.128 0.000 1.435 282 I CB 0.029 38.102 38.000 0.121 0.000 1.339 282 I HN 0.005 nan 8.210 nan 0.000 0.583 283 P HA 0.058 nan 4.420 nan 0.000 0.267 283 P C 0.636 177.953 177.300 0.028 0.000 1.209 283 P CA 0.619 63.739 63.100 0.035 0.000 0.763 283 P CB 0.614 32.320 31.700 0.011 0.000 0.816 284 G N 1.675 110.483 108.800 0.013 0.000 2.194 284 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.236 284 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.236 284 G C -0.023 174.867 174.900 -0.016 0.000 0.987 284 G CA -0.357 44.742 45.100 -0.002 0.000 0.635 284 G HN 0.514 nan 8.290 nan 0.000 0.520 285 E N 0.843 121.039 120.200 -0.006 0.000 2.221 285 E HA 0.523 4.873 4.350 -0.000 0.000 0.268 285 E C -2.821 173.545 176.600 -0.390 0.000 0.933 285 E CA -2.059 54.299 56.400 -0.071 0.000 0.809 285 E CB 1.919 31.697 29.700 0.130 0.000 1.190 285 E HN 0.132 nan 8.360 nan 0.000 0.406 286 P HA 0.120 nan 4.420 nan 0.000 0.282 286 P C 0.228 177.431 177.300 -0.162 0.000 1.274 286 P CA -0.284 62.532 63.100 -0.474 0.000 0.770 286 P CB 0.366 31.731 31.700 -0.558 0.000 0.867 287 N N 2.420 121.090 118.700 -0.050 0.000 2.280 287 N HA -0.060 4.680 4.740 -0.000 0.000 0.192 287 N C 0.369 175.885 175.510 0.011 0.000 1.109 287 N CA -0.035 53.005 53.050 -0.016 0.000 0.855 287 N CB -0.860 37.627 38.487 -0.001 0.000 0.974 287 N HN 0.205 nan 8.380 nan 0.000 0.482 288 N N 0.366 119.090 118.700 0.039 0.000 2.714 288 N HA -0.221 4.519 4.740 -0.000 0.000 0.252 288 N C -0.668 174.852 175.510 0.016 0.000 1.014 288 N CA 0.722 53.797 53.050 0.040 0.000 0.735 288 N CB -1.523 36.986 38.487 0.037 0.000 0.924 288 N HN 0.603 nan 8.380 nan 0.000 0.540 289 A N 0.119 122.953 122.820 0.023 0.000 2.548 289 A HA 0.486 4.806 4.320 -0.000 0.000 0.247 289 A C 1.793 179.380 177.584 0.004 0.000 1.067 289 A CA 0.832 52.880 52.037 0.017 0.000 0.757 289 A CB -0.377 18.640 19.000 0.029 0.000 0.996 289 A HN 1.589 nan 8.150 nan 0.000 0.504 290 G N 2.120 110.921 108.800 0.002 0.000 2.168 290 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.263 290 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.263 290 G C 0.561 175.452 174.900 -0.015 0.000 0.977 290 G CA 1.000 46.097 45.100 -0.004 0.000 0.659 290 G HN 1.984 nan 8.290 nan 0.000 0.533 291 N N -1.458 117.234 118.700 -0.014 0.000 2.713 291 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 291 N C 0.452 175.935 175.510 -0.045 0.000 1.117 291 N CA 1.676 54.723 53.050 -0.005 0.000 0.770 291 N CB -0.829 37.666 38.487 0.013 0.000 1.137 291 N HN 0.747 nan 8.380 nan 0.000 0.566 292 N N 0.342 118.947 118.700 -0.158 0.000 2.517 292 N HA 0.161 4.901 4.740 -0.000 0.000 0.285 292 N C -1.624 173.554 175.510 -0.553 0.000 1.528 292 N CA -0.145 52.681 53.050 -0.374 0.000 0.892 292 N CB 0.538 38.936 38.487 -0.148 0.000 1.356 292 N HN 0.271 nan 8.380 nan 0.000 0.495 293 E N 0.412 120.312 120.200 -0.500 0.000 2.173 293 E HA 0.169 4.519 4.350 -0.000 0.000 0.249 293 E C -0.397 176.119 176.600 -0.139 0.000 0.923 293 E CA -0.362 55.916 56.400 -0.205 0.000 0.754 293 E CB 0.429 30.152 29.700 0.039 0.000 1.177 293 E HN 0.386 nan 8.360 nan 0.000 0.430 294 H N -0.159 118.892 119.070 -0.030 0.000 2.672 294 H HA 0.226 4.782 4.556 -0.000 0.000 0.277 294 H C 0.092 175.273 175.328 -0.245 0.000 1.074 294 H CA -0.395 55.514 56.048 -0.231 0.000 1.173 294 H CB 0.248 29.836 29.762 -0.291 0.000 1.558 294 H HN 0.284 nan 8.280 nan 0.000 0.539 295 c N 0.077 118.685 118.600 0.013 0.000 2.848 295 c HA 0.821 5.391 4.570 -0.000 0.000 0.317 295 c C 0.987 175.273 174.090 0.326 0.000 1.260 295 c CA -0.810 55.413 56.329 -0.177 0.000 1.656 295 c CB 1.906 43.875 42.510 -0.901 0.000 2.174 295 c HN 0.572 nan 8.230 nan 0.000 0.479 296 G N 1.571 110.534 108.800 0.271 0.000 2.495 296 G HA2 0.678 4.638 3.960 -0.000 0.000 0.318 296 G HA3 0.678 4.638 3.960 -0.000 0.000 0.318 296 G C -1.244 173.876 174.900 0.366 0.000 1.257 296 G CA -0.331 44.903 45.100 0.224 0.000 0.962 296 G HN 0.907 nan 8.290 nan 0.000 0.483 297 N N 0.021 118.838 118.700 0.195 0.000 2.509 297 N HA 0.526 5.266 4.740 -0.000 0.000 0.280 297 N C -1.043 174.472 175.510 0.008 0.000 1.306 297 N CA -1.031 52.068 53.050 0.081 0.000 0.782 297 N CB 1.494 39.808 38.487 -0.290 0.000 1.493 297 N HN 0.340 nan 8.380 nan 0.000 0.498 298 I N 0.607 121.201 120.570 0.040 0.000 2.325 298 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 298 I C 1.016 177.144 176.117 0.018 0.000 1.019 298 I CA -0.286 61.087 61.300 0.121 0.000 1.302 298 I CB 1.358 39.455 38.000 0.162 0.000 1.401 298 I HN 0.792 nan 8.210 nan 0.000 0.485 299 K N 5.113 125.522 120.400 0.015 0.000 2.509 299 K HA 0.345 4.665 4.320 -0.000 0.000 0.205 299 K C 0.552 177.134 176.600 -0.031 0.000 1.336 299 K CA 0.022 56.274 56.287 -0.059 0.000 0.912 299 K CB 0.641 33.089 32.500 -0.087 0.000 1.568 299 K HN 0.619 nan 8.250 nan 0.000 0.475 300 A N 2.427 125.231 122.820 -0.028 0.000 2.354 300 A HA 0.394 4.714 4.320 -0.000 0.000 0.269 300 A C -2.415 175.101 177.584 -0.113 0.000 1.109 300 A CA -1.373 50.625 52.037 -0.065 0.000 0.800 300 A CB 0.262 19.218 19.000 -0.075 0.000 1.045 300 A HN 0.186 nan 8.150 nan 0.000 0.489 301 P HA 0.165 nan 4.420 nan 0.000 0.226 301 P C -0.397 176.624 177.300 -0.465 0.000 1.783 301 P CA 0.452 63.485 63.100 -0.110 0.000 0.980 301 P CB -0.180 31.511 31.700 -0.015 0.000 1.967 302 S N -0.562 114.581 115.700 -0.927 0.000 2.655 302 S HA 0.275 4.745 4.470 -0.000 0.000 0.266 302 S C 0.550 174.475 174.600 -1.125 0.000 1.149 302 S CA -0.772 56.682 58.200 -1.243 0.000 0.818 302 S CB 0.140 63.041 63.200 -0.498 0.000 1.130 302 S HN -0.003 nan 8.310 nan 0.000 0.476 303 L N 0.744 121.579 121.223 -0.646 0.000 2.127 303 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 303 L C 1.169 177.913 176.870 -0.210 0.000 1.089 303 L CA 1.246 55.941 54.840 -0.241 0.000 0.757 303 L CB -0.344 41.706 42.059 -0.015 0.000 0.899 303 L HN 0.682 nan 8.230 nan 0.000 0.434 304 Q N -0.425 119.252 119.800 -0.205 0.000 2.678 304 Q HA 0.205 4.545 4.340 -0.000 0.000 0.222 304 Q C 0.668 176.565 176.000 -0.172 0.000 1.281 304 Q CA 0.056 55.763 55.803 -0.160 0.000 0.994 304 Q CB 0.813 29.499 28.738 -0.086 0.000 1.452 304 Q HN 0.313 nan 8.270 nan 0.000 0.570 305 A N 1.767 124.454 122.820 -0.222 0.000 2.127 305 A HA 0.105 4.425 4.320 -0.000 0.000 0.204 305 A C -0.195 177.455 177.584 0.109 0.000 1.243 305 A CA -0.274 51.714 52.037 -0.083 0.000 0.887 305 A CB 0.446 19.416 19.000 -0.050 0.000 0.933 305 A HN 0.510 nan 8.150 nan 0.000 0.479 306 W N 0.950 122.202 121.300 -0.079 0.000 2.216 306 W HA 0.525 5.185 4.660 -0.000 0.000 0.326 306 W C 0.114 176.705 176.519 0.120 0.000 1.319 306 W CA -0.877 56.397 57.345 -0.119 0.000 1.213 306 W CB -0.315 28.797 29.460 -0.579 0.000 1.171 306 W HN 0.314 nan 8.180 nan 0.000 0.557 307 N N 2.138 121.042 118.700 0.340 0.000 2.238 307 N HA 0.183 4.923 4.740 -0.000 0.000 0.302 307 N C -1.366 174.372 175.510 0.380 0.000 1.072 307 N CA -0.545 52.709 53.050 0.341 0.000 0.792 307 N CB 1.287 39.857 38.487 0.139 0.000 1.425 307 N HN 0.318 nan 8.380 nan 0.000 0.478 308 D N 1.601 122.249 120.400 0.413 0.000 2.210 308 D HA 0.588 5.228 4.640 -0.000 0.000 0.249 308 D C -0.858 175.620 176.300 0.296 0.000 1.078 308 D CA -0.558 53.682 54.000 0.400 0.000 0.875 308 D CB 1.435 42.498 40.800 0.439 0.000 1.175 308 D HN 0.550 nan 8.370 nan 0.000 0.440 309 A N 2.546 125.578 122.820 0.353 0.000 2.566 309 A HA 0.688 5.008 4.320 -0.000 0.000 0.292 309 A C -2.941 174.845 177.584 0.336 0.000 1.112 309 A CA -1.714 50.524 52.037 0.334 0.000 0.707 309 A CB 1.395 20.634 19.000 0.398 0.000 1.302 309 A HN 0.422 nan 8.150 nan 0.000 0.409 310 P HA 0.216 nan 4.420 nan 0.000 0.271 310 P C 0.563 178.014 177.300 0.251 0.000 1.220 310 P CA -0.211 62.974 63.100 0.142 0.000 0.768 310 P CB 0.391 32.151 31.700 0.100 0.000 0.848 311 c N 2.179 120.806 118.600 0.045 0.000 2.401 311 c HA -0.169 4.401 4.570 -0.000 0.000 0.286 311 c C 1.806 175.935 174.090 0.066 0.000 1.332 311 c CA 1.759 57.998 56.329 -0.150 0.000 1.795 311 c CB -1.936 40.373 42.510 -0.334 0.000 1.922 311 c HN 0.737 nan 8.230 nan 0.000 0.520 312 D N -0.838 119.681 120.400 0.198 0.000 2.349 312 D HA -0.005 4.634 4.640 -0.000 0.000 0.215 312 D C 0.847 177.272 176.300 0.208 0.000 1.016 312 D CA 0.235 54.363 54.000 0.214 0.000 0.870 312 D CB -0.071 40.825 40.800 0.159 0.000 0.917 312 D HN 0.132 nan 8.370 nan 0.000 0.524 313 K N 0.993 121.563 120.400 0.284 0.000 2.355 313 K HA 0.122 4.442 4.320 -0.000 0.000 0.270 313 K C 0.155 176.787 176.600 0.052 0.000 1.003 313 K CA 0.169 56.486 56.287 0.050 0.000 0.957 313 K CB 1.079 33.521 32.500 -0.096 0.000 0.939 313 K HN 0.293 nan 8.250 nan 0.000 0.482 314 T N 0.598 114.981 114.554 -0.286 0.000 2.770 314 T HA 0.609 4.959 4.350 -0.000 0.000 0.297 314 T C -0.374 174.044 174.700 -0.470 0.000 0.997 314 T CA -0.669 61.351 62.100 -0.133 0.000 0.949 314 T CB -0.123 68.725 68.868 -0.032 0.000 0.941 314 T HN 0.197 nan 8.240 nan 0.000 0.457 315 F N 1.387 121.323 119.950 -0.023 0.000 2.620 315 F HA 0.594 5.121 4.527 -0.000 0.000 0.320 315 F C 0.375 176.130 175.800 -0.077 0.000 1.069 315 F CA -1.784 56.044 58.000 -0.287 0.000 0.953 315 F CB 1.363 39.878 39.000 -0.809 0.000 1.322 315 F HN 0.453 nan 8.300 nan 0.000 0.479 316 L N 1.307 122.511 121.223 -0.031 0.000 2.472 316 L HA 0.178 4.518 4.340 -0.000 0.000 0.273 316 L C -0.567 176.377 176.870 0.123 0.000 1.254 316 L CA 0.310 55.041 54.840 -0.181 0.000 0.823 316 L CB 0.054 41.666 42.059 -0.746 0.000 1.096 316 L HN 0.625 nan 8.230 nan 0.000 0.521 317 F N -1.241 118.818 119.950 0.183 0.000 2.686 317 F HA 0.735 5.262 4.527 -0.000 0.000 0.311 317 F C -1.086 174.806 175.800 0.153 0.000 1.128 317 F CA -1.260 56.901 58.000 0.268 0.000 0.946 317 F CB 1.112 40.239 39.000 0.211 0.000 1.336 317 F HN 0.030 nan 8.300 nan 0.000 0.457 318 I N 2.124 122.822 120.570 0.212 0.000 2.447 318 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 318 I C -0.939 175.246 176.117 0.113 0.000 1.023 318 I CA -0.565 60.648 61.300 -0.144 0.000 1.083 318 I CB 1.627 39.314 38.000 -0.521 0.000 1.245 318 I HN 0.708 nan 8.210 nan 0.000 0.434 319 c N 5.030 123.726 118.600 0.159 0.000 2.398 319 c HA 0.539 5.109 4.570 -0.000 0.000 0.364 319 c C 0.246 174.469 174.090 0.223 0.000 1.219 319 c CA -0.599 55.871 56.329 0.235 0.000 2.312 319 c CB 1.043 43.730 42.510 0.294 0.000 2.428 319 c HN 0.692 nan 8.230 nan 0.000 0.564 320 K N 2.127 122.657 120.400 0.216 0.000 2.443 320 K HA 0.653 4.973 4.320 -0.000 0.000 0.252 320 K C -1.055 175.638 176.600 0.155 0.000 0.933 320 K CA -0.385 55.941 56.287 0.064 0.000 0.792 320 K CB 1.310 33.787 32.500 -0.038 0.000 1.185 320 K HN 0.998 nan 8.250 nan 0.000 0.425 321 R N 2.339 122.931 120.500 0.153 0.000 2.626 321 R HA 0.504 4.844 4.340 -0.000 0.000 0.274 321 R C -3.045 173.328 176.300 0.121 0.000 1.031 321 R CA -2.085 54.110 56.100 0.159 0.000 0.898 321 R CB 1.455 31.870 30.300 0.191 0.000 1.222 321 R HN 0.271 nan 8.270 nan 0.000 0.455 322 P HA -0.076 nan 4.420 nan 0.000 0.268 322 P C -1.309 176.065 177.300 0.124 0.000 1.204 322 P CA -0.109 63.017 63.100 0.043 0.000 0.768 322 P CB 0.150 31.861 31.700 0.019 0.000 0.842 323 Y N 4.728 124.951 120.300 -0.129 0.000 2.442 323 Y HA 0.379 4.929 4.550 -0.000 0.000 0.330 323 Y C -0.652 175.244 175.900 -0.007 0.000 1.129 323 Y CA -0.686 57.334 58.100 -0.133 0.000 1.365 323 Y CB 0.358 38.581 38.460 -0.394 0.000 1.233 323 Y HN 0.156 nan 8.280 nan 0.000 0.529 324 V N 9.669 129.397 119.914 -0.310 0.000 2.524 324 V HA 0.524 4.644 4.120 -0.000 0.000 0.297 324 V C -2.465 173.380 176.094 -0.415 0.000 1.035 324 V CA -1.746 60.278 62.300 -0.461 0.000 0.867 324 V CB 1.230 32.955 31.823 -0.163 0.000 1.004 324 V HN 0.869 nan 8.190 nan 0.000 0.426 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.990 63.100 -0.183 0.000 0.800 325 P CB 0.000 31.604 31.700 -0.160 0.000 0.726