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 2nxp_1_A DATA FIRST_RESID 195 DATA SEQUENCE QPDVSAVLSA YNQQGDPTXY EEYYSGLKHF IECSLDCHRA ELSQLFYPLF DATA SEQUENCE VHXYLELVYN QHENEAKSFF EKFHGDQECY YQDDLRVLSS LTKKEHXKGN DATA SEQUENCE ETXLDFRTSK FVLRISRDSY QLLKRHLQEK QNNQIWNIVQ EHLYIDIFD 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 195 Q HA 0.000 nan 4.340 nan 0.000 0.214 195 Q C 0.000 176.004 176.000 0.007 0.000 1.003 195 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 195 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 196 P HA 0.561 nan 4.420 nan 0.000 0.276 196 P C -0.880 176.430 177.300 0.017 0.000 1.244 196 P CA -0.060 63.048 63.100 0.015 0.000 0.801 196 P CB 0.691 32.401 31.700 0.016 0.000 1.006 197 D N -0.783 119.628 120.400 0.018 0.000 2.411 197 D HA 0.023 4.663 4.640 -0.000 0.000 0.251 197 D C 1.208 177.524 176.300 0.028 0.000 1.201 197 D CA -0.739 53.274 54.000 0.023 0.000 0.996 197 D CB -0.096 40.717 40.800 0.021 0.000 1.101 197 D HN -0.016 nan 8.370 nan 0.000 0.504 198 V N 0.284 120.220 119.914 0.036 0.000 2.255 198 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 198 V C 2.564 178.679 176.094 0.035 0.000 1.051 198 V CA 2.702 65.031 62.300 0.047 0.000 1.018 198 V CB -1.186 30.672 31.823 0.058 0.000 0.641 198 V HN 0.799 nan 8.190 nan 0.000 0.445 199 S N 1.038 116.758 115.700 0.032 0.000 2.383 199 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 199 S C 2.058 176.658 174.600 0.001 0.000 1.030 199 S CA 1.526 59.742 58.200 0.027 0.000 1.002 199 S CB -0.603 62.616 63.200 0.032 0.000 0.829 199 S HN 0.609 nan 8.310 nan 0.000 0.467 200 A N 1.483 124.303 122.820 -0.000 0.000 1.898 200 A HA 0.105 4.424 4.320 -0.000 0.000 0.216 200 A C 2.445 180.001 177.584 -0.047 0.000 1.181 200 A CA 1.504 53.533 52.037 -0.013 0.000 0.620 200 A CB -1.144 17.857 19.000 0.001 0.000 0.819 200 A HN 0.451 nan 8.150 nan 0.000 0.442 201 V N 0.238 120.131 119.914 -0.035 0.000 2.287 201 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 201 V C 2.507 178.478 176.094 -0.203 0.000 1.053 201 V CA 2.053 64.313 62.300 -0.067 0.000 1.027 201 V CB -0.708 31.134 31.823 0.031 0.000 0.646 201 V HN 0.577 nan 8.190 nan 0.000 0.447 202 L N 0.739 121.883 121.223 -0.133 0.000 2.291 202 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 202 L C 2.596 179.235 176.870 -0.386 0.000 1.120 202 L CA 1.331 56.026 54.840 -0.241 0.000 0.799 202 L CB -0.652 41.308 42.059 -0.165 0.000 0.925 202 L HN 0.547 nan 8.230 nan 0.000 0.446 203 S N 0.189 115.755 115.700 -0.224 0.000 2.442 203 S HA -0.142 4.327 4.470 -0.000 0.000 0.236 203 S C 2.084 176.560 174.600 -0.207 0.000 1.007 203 S CA 0.782 58.897 58.200 -0.142 0.000 0.965 203 S CB -0.298 62.870 63.200 -0.053 0.000 0.773 203 S HN 0.358 nan 8.310 nan 0.000 0.504 204 A N 0.417 122.970 122.820 -0.444 0.000 2.121 204 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 204 A C 1.343 178.457 177.584 -0.785 0.000 1.154 204 A CA 0.650 52.304 52.037 -0.638 0.000 0.679 204 A CB -0.741 17.769 19.000 -0.816 0.000 0.795 204 A HN 0.747 nan 8.150 nan 0.000 0.458 205 Y N -0.566 119.517 120.300 -0.362 0.000 2.571 205 Y HA 0.143 4.693 4.550 -0.000 0.000 0.275 205 Y C 1.708 177.565 175.900 -0.072 0.000 1.179 205 Y CA -0.637 57.256 58.100 -0.344 0.000 1.242 205 Y CB 0.023 38.165 38.460 -0.530 0.000 1.126 205 Y HN 0.220 nan 8.280 nan 0.000 0.524 206 N N 0.250 118.994 118.700 0.074 0.000 2.092 206 N HA -0.093 4.647 4.740 -0.000 0.000 0.189 206 N C 0.691 176.300 175.510 0.165 0.000 1.040 206 N CA 0.980 54.134 53.050 0.174 0.000 0.845 206 N CB -0.203 38.358 38.487 0.123 0.000 1.017 206 N HN 0.282 nan 8.380 nan 0.000 0.426 207 Q N 2.954 122.845 119.800 0.152 0.000 2.613 207 Q HA 0.001 4.341 4.340 -0.000 0.000 0.228 207 Q C -0.011 176.104 176.000 0.191 0.000 1.318 207 Q CA 0.022 55.917 55.803 0.154 0.000 0.907 207 Q CB -0.358 28.468 28.738 0.147 0.000 1.593 207 Q HN 0.516 nan 8.270 nan 0.000 0.559 208 Q N -0.291 119.627 119.800 0.197 0.000 2.454 208 Q HA 0.450 4.790 4.340 -0.000 0.000 0.247 208 Q C 0.214 176.367 176.000 0.255 0.000 1.028 208 Q CA -0.124 55.829 55.803 0.249 0.000 0.910 208 Q CB 0.617 29.481 28.738 0.210 0.000 1.276 208 Q HN 0.350 nan 8.270 nan 0.000 0.489 209 G N 0.454 109.490 108.800 0.393 0.000 2.702 209 G HA2 0.126 4.086 3.960 -0.000 0.000 0.254 209 G HA3 0.126 4.086 3.960 -0.000 0.000 0.254 209 G C -1.022 174.074 174.900 0.327 0.000 1.380 209 G CA -0.592 44.728 45.100 0.367 0.000 1.042 209 G HN 0.774 nan 8.290 nan 0.000 0.557 210 D N 0.633 121.229 120.400 0.327 0.000 2.349 210 D HA 0.154 4.794 4.640 -0.000 0.000 0.266 210 D C -0.920 175.452 176.300 0.119 0.000 1.293 210 D CA -1.856 52.246 54.000 0.171 0.000 0.926 210 D CB 1.464 42.364 40.800 0.166 0.000 1.090 210 D HN -0.029 nan 8.370 nan 0.000 0.502 211 P HA -0.090 nan 4.420 nan 0.000 0.226 211 P C 0.611 177.739 177.300 -0.286 0.000 1.153 211 P CA 0.599 63.329 63.100 -0.615 0.000 0.777 211 P CB -0.179 30.900 31.700 -1.035 0.000 0.794 215 E N 1.064 121.642 120.200 0.631 0.000 2.077 215 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 215 E C 1.256 178.141 176.600 0.476 0.000 0.989 215 E CA 1.755 58.571 56.400 0.693 0.000 0.800 215 E CB 0.064 30.051 29.700 0.477 0.000 0.746 215 E HN 0.388 nan 8.360 nan 0.000 0.452 216 E N 0.218 120.543 120.200 0.209 0.000 2.058 216 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 216 E C 1.748 178.462 176.600 0.190 0.000 0.997 216 E CA 1.256 57.720 56.400 0.106 0.000 0.801 216 E CB -0.352 29.294 29.700 -0.090 0.000 0.746 216 E HN 0.450 nan 8.360 nan 0.000 0.450 217 Y N -1.503 118.944 120.300 0.244 0.000 2.145 217 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 217 Y C 2.258 178.291 175.900 0.222 0.000 1.145 217 Y CA 1.047 59.257 58.100 0.182 0.000 1.148 217 Y CB -0.266 38.257 38.460 0.105 0.000 0.981 217 Y HN 0.116 nan 8.280 nan 0.000 0.507 218 Y N 0.234 120.706 120.300 0.288 0.000 2.220 218 Y HA -0.227 4.322 4.550 -0.000 0.000 0.291 218 Y C 2.631 178.527 175.900 -0.006 0.000 1.129 218 Y CA 1.452 59.584 58.100 0.053 0.000 1.161 218 Y CB -0.338 37.968 38.460 -0.257 0.000 0.997 218 Y HN -0.039 nan 8.280 nan 0.000 0.522 219 S N -0.302 115.562 115.700 0.274 0.000 2.382 219 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 219 S C 2.201 176.945 174.600 0.241 0.000 1.027 219 S CA 1.135 59.523 58.200 0.314 0.000 0.991 219 S CB -0.969 62.467 63.200 0.393 0.000 0.823 219 S HN 0.721 nan 8.310 nan 0.000 0.469 220 G N 1.460 110.420 108.800 0.266 0.000 2.421 220 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 220 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 220 G C 1.390 176.465 174.900 0.292 0.000 1.171 220 G CA 0.905 46.200 45.100 0.326 0.000 0.775 220 G HN 0.430 nan 8.290 nan 0.000 0.543 221 L N 0.635 122.002 121.223 0.240 0.000 2.046 221 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 221 L C 2.684 179.597 176.870 0.071 0.000 1.077 221 L CA 2.384 57.277 54.840 0.089 0.000 0.747 221 L CB -0.500 41.576 42.059 0.028 0.000 0.896 221 L HN 0.244 nan 8.230 nan 0.000 0.432 222 K N -1.565 118.892 120.400 0.094 0.000 2.032 222 K HA -0.309 4.011 4.320 -0.000 0.000 0.209 222 K C 2.316 179.020 176.600 0.173 0.000 1.048 222 K CA 1.907 58.323 56.287 0.215 0.000 0.927 222 K CB -0.306 32.240 32.500 0.076 0.000 0.712 222 K HN 0.560 nan 8.250 nan 0.000 0.441 223 H N -0.614 118.507 119.070 0.085 0.000 2.353 223 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 223 H C 1.806 177.152 175.328 0.030 0.000 1.090 223 H CA 2.166 58.253 56.048 0.065 0.000 1.327 223 H CB -0.336 29.479 29.762 0.089 0.000 1.383 223 H HN 0.305 nan 8.280 nan 0.000 0.508 224 F N 0.663 120.521 119.950 -0.154 0.000 2.095 224 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 224 F C 2.116 177.768 175.800 -0.246 0.000 1.104 224 F CA 1.787 59.603 58.000 -0.306 0.000 1.232 224 F CB -0.676 37.904 39.000 -0.700 0.000 0.987 224 F HN 0.224 nan 8.300 nan 0.000 0.475 225 I N 0.436 120.729 120.570 -0.461 0.000 2.179 225 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 225 I C 2.270 178.214 176.117 -0.288 0.000 1.088 225 I CA 1.806 62.825 61.300 -0.468 0.000 1.357 225 I CB -0.613 37.253 38.000 -0.224 0.000 1.051 225 I HN 0.229 nan 8.210 nan 0.000 0.409 226 E N -0.237 119.874 120.200 -0.149 0.000 2.268 226 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 226 E C 1.914 178.395 176.600 -0.199 0.000 0.995 226 E CA 0.941 57.271 56.400 -0.116 0.000 0.836 226 E CB -0.038 29.630 29.700 -0.054 0.000 0.763 226 E HN 0.525 nan 8.360 nan 0.000 0.491 227 C N 0.935 120.042 119.300 -0.321 0.000 2.697 227 C HA 0.197 4.657 4.460 -0.000 0.000 0.267 227 C C 0.989 175.832 174.990 -0.245 0.000 1.278 227 C CA -0.408 58.435 59.018 -0.293 0.000 1.708 227 C CB -0.718 26.782 27.740 -0.399 0.000 1.860 227 C HN 0.144 nan 8.230 nan 0.000 0.589 228 S N 0.866 116.379 115.700 -0.312 0.000 2.614 228 S HA 0.432 4.901 4.470 -0.000 0.000 0.265 228 S C 0.090 174.624 174.600 -0.110 0.000 1.303 228 S CA -0.388 57.663 58.200 -0.249 0.000 1.000 228 S CB 0.444 63.423 63.200 -0.368 0.000 0.935 228 S HN 0.348 nan 8.310 nan 0.000 0.551 229 L N 1.912 123.125 121.223 -0.017 0.000 2.506 229 L HA -0.019 4.321 4.340 -0.000 0.000 0.281 229 L C 1.278 178.085 176.870 -0.105 0.000 1.228 229 L CA -0.336 54.472 54.840 -0.052 0.000 0.850 229 L CB 0.123 42.145 42.059 -0.061 0.000 1.110 229 L HN 0.620 nan 8.230 nan 0.000 0.496 230 D N 0.866 121.204 120.400 -0.104 0.000 2.133 230 D HA -0.210 4.430 4.640 -0.000 0.000 0.192 230 D C 2.011 178.243 176.300 -0.113 0.000 1.001 230 D CA 1.968 55.914 54.000 -0.090 0.000 0.844 230 D CB -0.315 40.443 40.800 -0.071 0.000 0.944 230 D HN 0.866 nan 8.370 nan 0.000 0.447 231 C N 0.373 119.555 119.300 -0.198 0.000 2.429 231 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 231 C C 2.511 177.395 174.990 -0.178 0.000 1.262 231 C CA 0.524 59.410 59.018 -0.219 0.000 1.733 231 C CB -1.416 26.135 27.740 -0.316 0.000 2.010 231 C HN 0.319 nan 8.230 nan 0.000 0.483 232 H N 0.991 120.035 119.070 -0.044 0.000 2.395 232 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 232 H C 2.438 177.707 175.328 -0.098 0.000 1.070 232 H CA 1.915 57.926 56.048 -0.061 0.000 1.356 232 H CB -0.569 29.138 29.762 -0.093 0.000 1.401 232 H HN 0.585 nan 8.280 nan 0.000 0.524 233 R N 1.029 121.517 120.500 -0.021 0.000 2.081 233 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 233 R C 2.390 178.678 176.300 -0.020 0.000 1.131 233 R CA 1.204 57.265 56.100 -0.066 0.000 0.960 233 R CB -0.128 30.128 30.300 -0.073 0.000 0.856 233 R HN 0.244 nan 8.270 nan 0.000 0.436 234 A N 1.037 123.854 122.820 -0.005 0.000 1.877 234 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 234 A C 1.926 179.535 177.584 0.041 0.000 1.186 234 A CA 1.713 53.763 52.037 0.022 0.000 0.620 234 A CB -0.448 18.559 19.000 0.012 0.000 0.822 234 A HN 0.528 nan 8.150 nan 0.000 0.443 235 E N -0.269 119.957 120.200 0.044 0.000 2.047 235 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 235 E C 1.968 178.597 176.600 0.047 0.000 0.987 235 E CA 1.131 57.573 56.400 0.070 0.000 0.799 235 E CB -0.287 29.474 29.700 0.102 0.000 0.752 235 E HN 0.609 nan 8.360 nan 0.000 0.449 236 L N 0.896 122.121 121.223 0.002 0.000 2.201 236 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 236 L C 2.415 179.154 176.870 -0.218 0.000 1.105 236 L CA 0.424 55.220 54.840 -0.074 0.000 0.775 236 L CB -0.210 41.788 42.059 -0.101 0.000 0.913 236 L HN 0.034 nan 8.230 nan 0.000 0.440 237 S N -0.311 115.294 115.700 -0.158 0.000 2.440 237 S HA -0.238 4.231 4.470 -0.000 0.000 0.238 237 S C 1.876 176.481 174.600 0.008 0.000 1.010 237 S CA 1.112 59.239 58.200 -0.121 0.000 0.972 237 S CB -0.214 63.078 63.200 0.155 0.000 0.774 237 S HN 0.505 nan 8.310 nan 0.000 0.501 238 Q N 0.361 120.189 119.800 0.046 0.000 2.234 238 Q HA -0.057 4.283 4.340 -0.000 0.000 0.206 238 Q C 1.837 177.898 176.000 0.102 0.000 0.980 238 Q CA 0.941 56.822 55.803 0.131 0.000 0.869 238 Q CB -0.379 28.445 28.738 0.143 0.000 0.912 238 Q HN 0.521 nan 8.270 nan 0.000 0.436 239 L N -0.779 120.420 121.223 -0.039 0.000 2.291 239 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 239 L C 1.843 178.738 176.870 0.042 0.000 1.120 239 L CA 0.601 55.420 54.840 -0.036 0.000 0.799 239 L CB -0.279 41.705 42.059 -0.125 0.000 0.925 239 L HN 0.199 nan 8.230 nan 0.000 0.446 240 F N -1.091 118.933 119.950 0.123 0.000 2.069 240 F HA -0.353 4.174 4.527 -0.000 0.000 0.298 240 F C 2.608 178.564 175.800 0.260 0.000 1.113 240 F CA 1.677 59.784 58.000 0.179 0.000 1.214 240 F CB -0.459 38.624 39.000 0.140 0.000 0.978 240 F HN 0.002 nan 8.300 nan 0.000 0.474 241 Y N 1.693 122.110 120.300 0.196 0.000 2.133 241 Y HA -0.101 4.448 4.550 -0.000 0.000 0.287 241 Y C -0.685 175.130 175.900 -0.142 0.000 1.134 241 Y CA 1.019 59.078 58.100 -0.069 0.000 1.133 241 Y CB -1.924 36.224 38.460 -0.520 0.000 0.987 241 Y HN -0.132 nan 8.280 nan 0.000 0.502 242 P HA -0.192 nan 4.420 nan 0.000 0.216 242 P C 1.852 179.100 177.300 -0.088 0.000 1.150 242 P CA 1.755 64.529 63.100 -0.543 0.000 0.837 242 P CB -0.142 31.352 31.700 -0.344 0.000 0.786 243 L N -2.144 119.141 121.223 0.104 0.000 2.093 243 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 243 L C 2.655 179.733 176.870 0.347 0.000 1.085 243 L CA 1.186 56.177 54.840 0.252 0.000 0.755 243 L CB -0.810 41.450 42.059 0.334 0.000 0.904 243 L HN -0.105 nan 8.230 nan 0.000 0.435 244 F N 0.151 120.236 119.950 0.224 0.000 2.102 244 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 244 F C 2.227 178.109 175.800 0.135 0.000 1.105 244 F CA 1.553 59.633 58.000 0.133 0.000 1.239 244 F CB -0.263 38.722 39.000 -0.025 0.000 0.991 244 F HN -0.266 nan 8.300 nan 0.000 0.474 245 V N 0.085 119.978 119.914 -0.035 0.000 2.295 245 V HA -0.264 3.855 4.120 -0.000 0.000 0.246 245 V C 1.460 177.556 176.094 0.003 0.000 1.049 245 V CA 1.907 64.154 62.300 -0.087 0.000 1.024 245 V CB -1.115 30.629 31.823 -0.132 0.000 0.648 245 V HN 0.437 nan 8.190 nan 0.000 0.447 249 L N 1.311 122.250 121.223 -0.474 0.000 2.141 249 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 249 L C 2.152 178.595 176.870 -0.712 0.000 1.094 249 L CA 2.000 56.391 54.840 -0.749 0.000 0.763 249 L CB -0.266 41.174 42.059 -1.031 0.000 0.908 249 L HN 0.396 nan 8.230 nan 0.000 0.437 250 E N 0.421 120.336 120.200 -0.475 0.000 2.077 250 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 250 E C 2.352 178.878 176.600 -0.122 0.000 0.989 250 E CA 0.986 57.296 56.400 -0.149 0.000 0.800 250 E CB 0.020 29.774 29.700 0.090 0.000 0.746 250 E HN 0.423 nan 8.360 nan 0.000 0.452 251 L N 0.005 121.078 121.223 -0.250 0.000 2.017 251 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 251 L C 2.463 179.183 176.870 -0.251 0.000 1.073 251 L CA 0.765 55.451 54.840 -0.257 0.000 0.745 251 L CB -0.368 41.472 42.059 -0.365 0.000 0.894 251 L HN 0.098 nan 8.230 nan 0.000 0.432 252 V N -1.197 118.468 119.914 -0.416 0.000 2.307 252 V HA -0.324 3.796 4.120 -0.000 0.000 0.245 252 V C 2.216 178.153 176.094 -0.261 0.000 1.045 252 V CA 1.753 63.818 62.300 -0.392 0.000 1.024 252 V CB -0.647 30.849 31.823 -0.545 0.000 0.651 252 V HN 0.370 nan 8.190 nan 0.000 0.449 253 Y N 1.465 121.558 120.300 -0.345 0.000 2.274 253 Y HA -0.119 4.431 4.550 -0.000 0.000 0.290 253 Y C 2.077 177.854 175.900 -0.206 0.000 1.145 253 Y CA 1.467 59.421 58.100 -0.243 0.000 1.203 253 Y CB -0.095 38.252 38.460 -0.189 0.000 0.984 253 Y HN 0.309 nan 8.280 nan 0.000 0.533 254 N N 0.869 119.460 118.700 -0.181 0.000 2.313 254 N HA -0.007 4.732 4.740 -0.000 0.000 0.207 254 N C -0.351 174.790 175.510 -0.615 0.000 1.141 254 N CA 0.631 53.493 53.050 -0.313 0.000 0.830 254 N CB 0.148 38.569 38.487 -0.111 0.000 1.008 254 N HN 0.500 nan 8.380 nan 0.000 0.481 255 Q N -0.326 119.189 119.800 -0.475 0.000 2.503 255 Q HA -0.163 4.177 4.340 -0.000 0.000 0.267 255 Q C -0.823 174.913 176.000 -0.441 0.000 1.030 255 Q CA 0.687 56.234 55.803 -0.425 0.000 1.041 255 Q CB -1.849 26.663 28.738 -0.377 0.000 1.406 255 Q HN 0.569 nan 8.270 nan 0.000 0.524 256 H N 0.420 119.380 119.070 -0.184 0.000 2.652 256 H HA 0.152 4.707 4.556 -0.000 0.000 0.233 256 H C 0.884 176.115 175.328 -0.161 0.000 1.762 256 H CA 0.006 55.953 56.048 -0.169 0.000 1.285 256 H CB 0.230 29.866 29.762 -0.210 0.000 1.668 256 H HN 0.376 nan 8.280 nan 0.000 0.550 257 E N 0.857 121.019 120.200 -0.064 0.000 2.072 257 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 257 E C 1.300 177.891 176.600 -0.015 0.000 0.982 257 E CA 0.493 56.850 56.400 -0.071 0.000 0.803 257 E CB 0.346 29.998 29.700 -0.081 0.000 0.755 257 E HN 0.383 nan 8.360 nan 0.000 0.453 258 N N 1.332 120.033 118.700 0.002 0.000 2.036 258 N HA -0.191 4.549 4.740 -0.000 0.000 0.195 258 N C 1.708 177.248 175.510 0.050 0.000 1.037 258 N CA 1.335 54.400 53.050 0.025 0.000 0.855 258 N CB -0.328 38.170 38.487 0.019 0.000 1.033 258 N HN 0.142 nan 8.380 nan 0.000 0.423 259 E N 0.576 120.797 120.200 0.036 0.000 2.110 259 E HA -0.001 4.349 4.350 -0.000 0.000 0.193 259 E C 1.922 178.588 176.600 0.110 0.000 0.988 259 E CA 1.143 57.568 56.400 0.042 0.000 0.804 259 E CB -0.317 29.346 29.700 -0.061 0.000 0.745 259 E HN 0.404 nan 8.360 nan 0.000 0.458 260 A N 0.971 123.824 122.820 0.056 0.000 1.873 260 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 260 A C 2.085 179.905 177.584 0.393 0.000 1.186 260 A CA 1.771 53.875 52.037 0.112 0.000 0.616 260 A CB -0.447 18.419 19.000 -0.223 0.000 0.823 260 A HN 0.150 nan 8.150 nan 0.000 0.442 261 K N -0.333 120.215 120.400 0.246 0.000 2.032 261 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 261 K C 2.375 179.143 176.600 0.280 0.000 1.048 261 K CA 1.736 58.167 56.287 0.241 0.000 0.927 261 K CB -0.263 32.306 32.500 0.115 0.000 0.712 261 K HN 0.418 nan 8.250 nan 0.000 0.441 262 S N -0.325 115.510 115.700 0.225 0.000 2.356 262 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 262 S C 1.748 176.491 174.600 0.239 0.000 1.032 262 S CA 1.197 59.509 58.200 0.186 0.000 1.005 262 S CB -0.474 62.806 63.200 0.134 0.000 0.867 262 S HN 0.460 nan 8.310 nan 0.000 0.449 263 F N 0.924 120.999 119.950 0.208 0.000 2.134 263 F HA -0.034 4.493 4.527 0.000 0.000 0.299 263 F C 1.799 177.824 175.800 0.376 0.000 1.097 263 F CA 1.760 59.933 58.000 0.288 0.000 1.264 263 F CB -0.520 38.667 39.000 0.312 0.000 1.001 263 F HN 0.373 nan 8.300 nan 0.000 0.479 264 F N 1.224 121.432 119.950 0.429 0.000 2.113 264 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 264 F C 2.302 178.288 175.800 0.311 0.000 1.103 264 F CA 1.988 60.200 58.000 0.354 0.000 1.248 264 F CB -0.467 38.580 39.000 0.077 0.000 0.999 264 F HN -0.024 nan 8.300 nan 0.000 0.475 265 E N 0.012 120.476 120.200 0.440 0.000 2.153 265 E HA -0.267 4.082 4.350 -0.000 0.000 0.194 265 E C 2.038 178.673 176.600 0.058 0.000 0.988 265 E CA 1.346 57.941 56.400 0.326 0.000 0.811 265 E CB -0.156 29.666 29.700 0.203 0.000 0.746 265 E HN 0.374 nan 8.360 nan 0.000 0.466 266 K N -0.224 120.068 120.400 -0.179 0.000 2.167 266 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 266 K C 1.058 177.227 176.600 -0.719 0.000 1.052 266 K CA 0.975 56.925 56.287 -0.563 0.000 0.956 266 K CB 0.196 32.136 32.500 -0.933 0.000 0.735 266 K HN 0.069 nan 8.250 nan 0.000 0.451 267 F N -0.759 119.025 119.950 -0.276 0.000 2.728 267 F HA 0.108 4.634 4.527 -0.000 0.000 0.314 267 F C 1.932 177.287 175.800 -0.741 0.000 1.094 267 F CA -0.441 57.299 58.000 -0.432 0.000 1.217 267 F CB 0.298 38.973 39.000 -0.541 0.000 1.056 267 F HN 0.119 nan 8.300 nan 0.000 0.577 268 H N -0.544 118.115 119.070 -0.684 0.000 2.423 268 H HA 0.017 4.573 4.556 -0.000 0.000 0.297 268 H C 2.102 177.114 175.328 -0.526 0.000 1.075 268 H CA 1.505 56.972 56.048 -0.969 0.000 1.342 268 H CB -0.724 28.312 29.762 -1.210 0.000 1.395 268 H HN 0.280 nan 8.280 nan 0.000 0.530 269 G N 0.934 109.103 108.800 -1.051 0.000 2.422 269 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 269 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 269 G C 1.069 175.744 174.900 -0.375 0.000 1.140 269 G CA 0.757 45.438 45.100 -0.699 0.000 0.775 269 G HN 0.383 nan 8.290 nan 0.000 0.545 270 D N 0.089 120.285 120.400 -0.341 0.000 2.340 270 D HA 0.097 4.737 4.640 -0.000 0.000 0.217 270 D C 0.829 176.975 176.300 -0.256 0.000 1.081 270 D CA 0.101 53.946 54.000 -0.258 0.000 0.842 270 D CB 0.269 40.929 40.800 -0.233 0.000 0.934 270 D HN 0.196 nan 8.370 nan 0.000 0.511 271 Q N 0.999 120.641 119.800 -0.263 0.000 2.417 271 Q HA 0.075 4.415 4.340 -0.000 0.000 0.241 271 Q C 0.667 176.581 176.000 -0.142 0.000 1.008 271 Q CA -0.029 55.683 55.803 -0.152 0.000 0.901 271 Q CB 0.880 29.541 28.738 -0.128 0.000 1.259 271 Q HN 0.134 nan 8.270 nan 0.000 0.489 272 E N 0.716 120.833 120.200 -0.138 0.000 2.481 272 E HA -0.086 4.264 4.350 -0.000 0.000 0.263 272 E C 1.318 177.630 176.600 -0.479 0.000 0.992 272 E CA 0.142 56.287 56.400 -0.424 0.000 0.938 272 E CB 0.472 29.586 29.700 -0.977 0.000 0.933 272 E HN 0.855 nan 8.360 nan 0.000 0.453 273 C N 2.268 121.363 119.300 -0.341 0.000 2.411 273 C HA -0.171 4.289 4.460 -0.000 0.000 0.279 273 C C 2.232 177.126 174.990 -0.159 0.000 1.288 273 C CA 0.804 59.721 59.018 -0.169 0.000 1.764 273 C CB -1.646 26.063 27.740 -0.052 0.000 1.974 273 C HN 0.833 nan 8.230 nan 0.000 0.498 274 Y N -1.757 118.407 120.300 -0.227 0.000 2.529 274 Y HA 0.295 4.845 4.550 -0.000 0.000 0.290 274 Y C 1.807 177.534 175.900 -0.288 0.000 1.177 274 Y CA -0.060 57.883 58.100 -0.262 0.000 1.305 274 Y CB -1.293 36.977 38.460 -0.317 0.000 1.047 274 Y HN 0.346 nan 8.280 nan 0.000 0.522 275 Y N 0.407 120.529 120.300 -0.295 0.000 2.457 275 Y HA 0.049 4.599 4.550 -0.000 0.000 0.263 275 Y C 1.718 177.590 175.900 -0.046 0.000 1.164 275 Y CA -0.446 57.485 58.100 -0.281 0.000 1.274 275 Y CB 0.307 38.315 38.460 -0.754 0.000 1.097 275 Y HN 0.124 nan 8.280 nan 0.000 0.523 276 Q N 0.611 120.467 119.800 0.094 0.000 2.230 276 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 276 Q C 1.230 177.331 176.000 0.168 0.000 0.963 276 Q CA 1.471 57.351 55.803 0.128 0.000 0.866 276 Q CB -0.233 28.548 28.738 0.072 0.000 0.931 276 Q HN 0.704 nan 8.270 nan 0.000 0.452 277 D N 0.307 120.801 120.400 0.157 0.000 2.149 277 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 277 D C 0.865 177.305 176.300 0.232 0.000 0.972 277 D CA 1.103 55.201 54.000 0.163 0.000 0.835 277 D CB -0.525 40.350 40.800 0.125 0.000 0.966 277 D HN 0.201 nan 8.370 nan 0.000 0.476 278 D N 0.100 120.678 120.400 0.296 0.000 2.178 278 D HA -0.023 4.617 4.640 -0.000 0.000 0.202 278 D C 1.974 178.621 176.300 0.578 0.000 0.974 278 D CA 0.557 54.816 54.000 0.432 0.000 0.841 278 D CB -0.072 41.014 40.800 0.477 0.000 0.953 278 D HN 0.175 nan 8.370 nan 0.000 0.478 279 L N 0.101 121.609 121.223 0.475 0.000 2.156 279 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 279 L C 2.477 179.579 176.870 0.386 0.000 1.095 279 L CA 0.608 55.737 54.840 0.481 0.000 0.770 279 L CB -0.183 42.106 42.059 0.382 0.000 0.914 279 L HN -0.027 nan 8.230 nan 0.000 0.439 280 R N -0.068 120.596 120.500 0.275 0.000 2.081 280 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 280 R C 2.179 178.551 176.300 0.121 0.000 1.131 280 R CA 1.462 57.660 56.100 0.164 0.000 0.960 280 R CB -0.124 30.253 30.300 0.129 0.000 0.856 280 R HN 0.166 nan 8.270 nan 0.000 0.436 281 V N 1.256 121.290 119.914 0.200 0.000 2.427 281 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 281 V C 2.235 178.396 176.094 0.112 0.000 1.051 281 V CA 1.363 63.781 62.300 0.197 0.000 1.048 281 V CB -0.435 31.592 31.823 0.340 0.000 0.666 281 V HN 0.318 nan 8.190 nan 0.000 0.456 282 L N 1.208 122.495 121.223 0.106 0.000 2.083 282 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 282 L C 2.666 179.433 176.870 -0.172 0.000 1.083 282 L CA 2.406 57.129 54.840 -0.196 0.000 0.752 282 L CB -0.658 41.324 42.059 -0.127 0.000 0.899 282 L HN 0.504 nan 8.230 nan 0.000 0.433 283 S N -1.721 113.827 115.700 -0.255 0.000 2.474 283 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 283 S C 1.993 176.420 174.600 -0.289 0.000 0.997 283 S CA 0.913 58.750 58.200 -0.605 0.000 0.949 283 S CB -0.974 61.771 63.200 -0.758 0.000 0.766 283 S HN 0.654 nan 8.310 nan 0.000 0.517 284 S N 1.424 117.027 115.700 -0.161 0.000 2.489 284 S HA 0.202 4.671 4.470 -0.000 0.000 0.228 284 S C 0.671 175.177 174.600 -0.156 0.000 0.995 284 S CA -0.183 57.928 58.200 -0.148 0.000 0.934 284 S CB -0.792 62.339 63.200 -0.116 0.000 0.771 284 S HN 0.564 nan 8.310 nan 0.000 0.522 285 L N 3.174 124.357 121.223 -0.066 0.000 2.328 285 L HA 0.347 4.687 4.340 -0.000 0.000 0.280 285 L C 1.216 178.141 176.870 0.091 0.000 1.111 285 L CA -0.154 54.705 54.840 0.030 0.000 0.909 285 L CB 0.289 42.342 42.059 -0.010 0.000 1.277 285 L HN 0.377 nan 8.230 nan 0.000 0.433 286 T N -2.018 112.664 114.554 0.213 0.000 2.985 286 T HA 0.234 4.584 4.350 -0.000 0.000 0.254 286 T C 0.659 175.338 174.700 -0.035 0.000 1.021 286 T CA -0.131 62.012 62.100 0.072 0.000 0.957 286 T CB 0.475 69.388 68.868 0.075 0.000 1.047 286 T HN 0.314 nan 8.240 nan 0.000 0.511 287 K N 0.593 120.950 120.400 -0.072 0.000 2.435 287 K HA 0.439 4.759 4.320 -0.000 0.000 0.251 287 K C 0.474 176.889 176.600 -0.308 0.000 0.954 287 K CA -0.824 55.269 56.287 -0.323 0.000 0.820 287 K CB 2.579 34.742 32.500 -0.561 0.000 1.292 287 K HN -0.126 nan 8.250 nan 0.000 0.436 288 K N 1.598 121.827 120.400 -0.284 0.000 2.113 288 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 288 K C 0.948 177.438 176.600 -0.183 0.000 1.047 288 K CA 1.861 58.003 56.287 -0.241 0.000 0.928 288 K CB 0.184 32.469 32.500 -0.358 0.000 0.716 288 K HN 0.518 nan 8.250 nan 0.000 0.446 289 E N -0.412 119.631 120.200 -0.263 0.000 2.118 289 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 289 E C 0.450 177.000 176.600 -0.085 0.000 0.992 289 E CA 1.115 57.396 56.400 -0.199 0.000 0.804 289 E CB -0.208 29.329 29.700 -0.270 0.000 0.741 289 E HN 0.537 nan 8.360 nan 0.000 0.458 293 G N 2.346 111.193 108.800 0.079 0.000 2.283 293 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.280 293 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.280 293 G C -0.152 174.788 174.900 0.067 0.000 1.029 293 G CA 0.676 45.814 45.100 0.063 0.000 0.840 293 G HN 0.438 nan 8.290 nan 0.000 0.505 294 N N 0.092 118.840 118.700 0.081 0.000 2.446 294 N HA 0.375 5.114 4.740 -0.000 0.000 0.265 294 N C 1.205 176.772 175.510 0.094 0.000 0.975 294 N CA -0.801 52.301 53.050 0.087 0.000 0.928 294 N CB 1.002 39.549 38.487 0.100 0.000 1.160 294 N HN 0.119 nan 8.380 nan 0.000 0.495 295 E N 1.055 121.305 120.200 0.084 0.000 2.204 295 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 295 E C 0.275 176.939 176.600 0.106 0.000 0.989 295 E CA 0.784 57.233 56.400 0.081 0.000 0.824 295 E CB -0.108 29.629 29.700 0.062 0.000 0.756 295 E HN 0.608 nan 8.360 nan 0.000 0.477 299 D N 0.806 121.215 120.400 0.016 0.000 2.269 299 D HA 0.001 4.641 4.640 -0.000 0.000 0.208 299 D C 1.276 177.383 176.300 -0.321 0.000 0.963 299 D CA 1.522 55.403 54.000 -0.198 0.000 0.864 299 D CB 0.139 40.741 40.800 -0.330 0.000 0.936 299 D HN 0.316 nan 8.370 nan 0.000 0.505 300 F N 0.470 120.525 119.950 0.174 0.000 2.661 300 F HA 0.164 4.690 4.527 -0.000 0.000 0.306 300 F C 0.767 176.756 175.800 0.314 0.000 1.094 300 F CA -0.688 57.480 58.000 0.280 0.000 1.254 300 F CB 0.242 39.386 39.000 0.242 0.000 1.040 300 F HN -0.263 nan 8.300 nan 0.000 0.562 301 R N -0.085 120.598 120.500 0.305 0.000 2.484 301 R HA 0.080 4.420 4.340 -0.000 0.000 0.293 301 R C 0.597 177.083 176.300 0.309 0.000 1.023 301 R CA 0.472 56.724 56.100 0.254 0.000 1.037 301 R CB 0.182 30.552 30.300 0.116 0.000 0.951 301 R HN 0.055 nan 8.270 nan 0.000 0.418 302 T N 1.881 116.665 114.554 0.383 0.000 2.803 302 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 302 T C 1.740 176.684 174.700 0.406 0.000 1.052 302 T CA 2.055 64.443 62.100 0.480 0.000 1.136 302 T CB -0.191 68.918 68.868 0.402 0.000 0.864 302 T HN 0.827 nan 8.240 nan 0.000 0.467 303 S N 1.817 117.664 115.700 0.245 0.000 2.555 303 S HA -0.030 4.440 4.470 -0.000 0.000 0.230 303 S C 1.748 176.381 174.600 0.056 0.000 0.978 303 S CA 0.520 58.847 58.200 0.213 0.000 0.934 303 S CB -0.419 62.890 63.200 0.181 0.000 0.766 303 S HN 0.780 nan 8.310 nan 0.000 0.533 304 K N 0.444 120.809 120.400 -0.059 0.000 2.400 304 K HA 0.134 4.454 4.320 -0.000 0.000 0.194 304 K C -0.486 175.923 176.600 -0.318 0.000 1.033 304 K CA -0.029 56.094 56.287 -0.273 0.000 1.021 304 K CB -0.246 32.028 32.500 -0.378 0.000 0.808 304 K HN 0.365 nan 8.250 nan 0.000 0.505 305 F N 2.625 122.624 119.950 0.083 0.000 2.405 305 F HA 0.192 4.719 4.527 -0.000 0.000 0.358 305 F C -0.143 175.743 175.800 0.142 0.000 1.151 305 F CA -1.036 57.044 58.000 0.134 0.000 1.161 305 F CB 0.958 40.071 39.000 0.188 0.000 1.245 305 F HN -0.294 nan 8.300 nan 0.000 0.545 306 V N 5.670 125.711 119.914 0.213 0.000 2.555 306 V HA 0.203 4.322 4.120 -0.000 0.000 0.286 306 V C 0.167 176.443 176.094 0.303 0.000 1.044 306 V CA -0.348 62.094 62.300 0.237 0.000 1.026 306 V CB 0.912 32.795 31.823 0.101 0.000 0.981 306 V HN 0.513 nan 8.190 nan 0.000 0.480 307 L N 6.605 128.030 121.223 0.335 0.000 2.409 307 L HA 0.666 5.006 4.340 -0.000 0.000 0.272 307 L C -0.246 176.779 176.870 0.258 0.000 0.980 307 L CA -0.615 54.384 54.840 0.265 0.000 0.826 307 L CB 2.055 44.252 42.059 0.230 0.000 1.268 307 L HN 0.549 nan 8.230 nan 0.000 0.407 308 R N 4.893 125.546 120.500 0.254 0.000 2.532 308 R HA 0.780 5.120 4.340 -0.000 0.000 0.297 308 R C -1.062 175.398 176.300 0.266 0.000 0.984 308 R CA -0.661 55.639 56.100 0.333 0.000 0.884 308 R CB 2.760 33.268 30.300 0.347 0.000 1.182 308 R HN 0.660 nan 8.270 nan 0.000 0.442 309 I N -2.135 118.595 120.570 0.266 0.000 3.095 309 I HA 0.532 4.702 4.170 -0.000 0.000 0.310 309 I C -0.377 175.875 176.117 0.225 0.000 1.196 309 I CA -1.000 60.428 61.300 0.214 0.000 0.985 309 I CB 2.442 40.548 38.000 0.176 0.000 1.250 309 I HN 0.284 nan 8.210 nan 0.000 0.446 310 S N 1.605 117.426 115.700 0.201 0.000 2.603 310 S HA 0.269 4.739 4.470 -0.000 0.000 0.268 310 S C 0.962 175.660 174.600 0.164 0.000 1.317 310 S CA -0.512 57.800 58.200 0.186 0.000 1.012 310 S CB 1.349 64.655 63.200 0.176 0.000 0.926 310 S HN 0.758 nan 8.310 nan 0.000 0.539 311 R N 0.925 121.504 120.500 0.132 0.000 2.081 311 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 311 R C 1.160 177.553 176.300 0.154 0.000 1.131 311 R CA 1.773 57.952 56.100 0.132 0.000 0.960 311 R CB -0.387 29.964 30.300 0.085 0.000 0.856 311 R HN 0.641 nan 8.270 nan 0.000 0.436 312 D N -0.151 120.324 120.400 0.125 0.000 2.126 312 D HA -0.158 4.482 4.640 -0.000 0.000 0.190 312 D C 1.917 178.208 176.300 -0.014 0.000 1.001 312 D CA 2.003 56.049 54.000 0.077 0.000 0.841 312 D CB -0.235 40.672 40.800 0.179 0.000 0.949 312 D HN 0.145 nan 8.370 nan 0.000 0.446 313 S N -1.005 114.741 115.700 0.078 0.000 2.382 313 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 313 S C 1.782 176.435 174.600 0.088 0.000 1.027 313 S CA 0.821 59.052 58.200 0.052 0.000 0.991 313 S CB -0.417 62.893 63.200 0.184 0.000 0.823 313 S HN 0.380 nan 8.310 nan 0.000 0.469 314 Y N 2.395 122.711 120.300 0.026 0.000 2.114 314 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 314 Y C 2.397 178.296 175.900 -0.002 0.000 1.143 314 Y CA 1.577 59.694 58.100 0.027 0.000 1.135 314 Y CB -0.430 38.041 38.460 0.018 0.000 0.980 314 Y HN 0.165 nan 8.280 nan 0.000 0.499 315 Q N 0.029 119.785 119.800 -0.074 0.000 2.369 315 Q HA -0.087 4.253 4.340 -0.000 0.000 0.206 315 Q C 2.312 178.180 176.000 -0.220 0.000 0.963 315 Q CA 1.085 56.755 55.803 -0.221 0.000 0.894 315 Q CB -0.074 28.625 28.738 -0.064 0.000 0.965 315 Q HN 0.559 nan 8.270 nan 0.000 0.475 316 L N -0.042 121.099 121.223 -0.136 0.000 2.072 316 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 316 L C 2.294 179.113 176.870 -0.085 0.000 1.079 316 L CA 0.478 55.289 54.840 -0.049 0.000 0.752 316 L CB -0.405 41.666 42.059 0.019 0.000 0.906 316 L HN 0.188 nan 8.230 nan 0.000 0.436 317 L N 0.292 121.477 121.223 -0.064 0.000 2.017 317 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 317 L C 2.565 179.200 176.870 -0.391 0.000 1.073 317 L CA 1.861 56.601 54.840 -0.167 0.000 0.745 317 L CB -0.551 41.506 42.059 -0.003 0.000 0.894 317 L HN 0.123 nan 8.230 nan 0.000 0.432 318 K N -0.555 119.515 120.400 -0.550 0.000 2.063 318 K HA -0.277 4.042 4.320 -0.000 0.000 0.208 318 K C 2.439 178.644 176.600 -0.660 0.000 1.048 318 K CA 1.845 57.683 56.287 -0.749 0.000 0.928 318 K CB -0.208 31.773 32.500 -0.865 0.000 0.713 318 K HN 0.343 nan 8.250 nan 0.000 0.442 319 R N -0.264 119.952 120.500 -0.475 0.000 2.073 319 R HA -0.226 4.114 4.340 -0.000 0.000 0.234 319 R C 2.443 178.501 176.300 -0.403 0.000 1.134 319 R CA 2.144 58.016 56.100 -0.380 0.000 0.952 319 R CB -0.513 29.637 30.300 -0.249 0.000 0.850 319 R HN 0.418 nan 8.270 nan 0.000 0.433 320 H N 0.298 119.015 119.070 -0.588 0.000 2.352 320 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 320 H C 1.727 176.771 175.328 -0.474 0.000 1.097 320 H CA 2.162 57.822 56.048 -0.646 0.000 1.311 320 H CB -0.233 28.739 29.762 -1.317 0.000 1.377 320 H HN 0.256 nan 8.280 nan 0.000 0.504 321 L N -0.036 120.766 121.223 -0.702 0.000 2.465 321 L HA -0.044 4.296 4.340 -0.000 0.000 0.224 321 L C 1.678 178.185 176.870 -0.605 0.000 1.145 321 L CA 0.816 55.276 54.840 -0.634 0.000 0.834 321 L CB -0.159 41.686 42.059 -0.358 0.000 0.944 321 L HN 0.466 nan 8.230 nan 0.000 0.451 322 Q N -0.948 118.478 119.800 -0.623 0.000 2.282 322 Q HA -0.013 4.327 4.340 -0.000 0.000 0.206 322 Q C 1.427 177.225 176.000 -0.338 0.000 0.878 322 Q CA -0.156 55.337 55.803 -0.516 0.000 0.944 322 Q CB 0.582 28.980 28.738 -0.566 0.000 1.100 322 Q HN 0.344 nan 8.270 nan 0.000 0.509 323 E N 1.443 121.440 120.200 -0.337 0.000 2.028 323 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 323 E C 0.272 176.781 176.600 -0.153 0.000 0.988 323 E CA 1.142 57.411 56.400 -0.219 0.000 0.799 323 E CB 0.167 29.746 29.700 -0.202 0.000 0.755 323 E HN 0.210 nan 8.360 nan 0.000 0.447 324 K N 1.915 122.221 120.400 -0.157 0.000 2.174 324 K HA 0.151 4.471 4.320 -0.000 0.000 0.275 324 K C 0.290 176.852 176.600 -0.064 0.000 1.015 324 K CA -0.402 55.852 56.287 -0.056 0.000 0.933 324 K CB 0.898 33.425 32.500 0.045 0.000 1.025 324 K HN -0.002 nan 8.250 nan 0.000 0.463 325 Q N 2.114 121.907 119.800 -0.012 0.000 2.311 325 Q HA -0.083 4.257 4.340 -0.000 0.000 0.272 325 Q C 0.210 176.215 176.000 0.008 0.000 1.012 325 Q CA 0.503 56.301 55.803 -0.008 0.000 0.891 325 Q CB 0.311 29.058 28.738 0.015 0.000 1.201 325 Q HN 0.658 nan 8.270 nan 0.000 0.391 326 N N 2.616 121.312 118.700 -0.007 0.000 2.686 326 N HA -0.273 4.467 4.740 -0.000 0.000 0.261 326 N C -0.547 174.888 175.510 -0.126 0.000 1.001 326 N CA 0.003 53.049 53.050 -0.007 0.000 0.764 326 N CB -0.286 38.223 38.487 0.037 0.000 0.898 326 N HN 0.557 nan 8.380 nan 0.000 0.544 327 N N 1.392 119.944 118.700 -0.246 0.000 2.434 327 N HA -0.067 4.673 4.740 -0.000 0.000 0.268 327 N C 1.078 176.262 175.510 -0.543 0.000 1.256 327 N CA 0.374 53.024 53.050 -0.666 0.000 0.914 327 N CB 1.127 39.339 38.487 -0.457 0.000 1.088 327 N HN 0.419 nan 8.380 nan 0.000 0.478 328 Q N 4.469 123.773 119.800 -0.827 0.000 2.291 328 Q HA 0.020 4.360 4.340 -0.000 0.000 0.206 328 Q C 1.498 177.348 176.000 -0.250 0.000 0.976 328 Q CA 1.355 56.937 55.803 -0.369 0.000 0.875 328 Q CB -0.047 28.503 28.738 -0.314 0.000 0.927 328 Q HN 0.802 nan 8.270 nan 0.000 0.450 329 I N -0.860 119.552 120.570 -0.263 0.000 2.394 329 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 329 I C 2.064 178.186 176.117 0.008 0.000 1.136 329 I CA 0.945 62.196 61.300 -0.082 0.000 1.425 329 I CB -0.545 37.450 38.000 -0.007 0.000 1.079 329 I HN 0.460 nan 8.210 nan 0.000 0.425 330 W N 2.564 123.739 121.300 -0.208 0.000 2.374 330 W HA -0.204 4.456 4.660 0.000 0.000 0.288 330 W C 2.005 178.451 176.519 -0.121 0.000 1.218 330 W CA 1.071 58.319 57.345 -0.162 0.000 1.245 330 W CB -0.106 29.238 29.460 -0.193 0.000 1.126 330 W HN 0.209 nan 8.180 nan 0.000 0.545 331 N N 1.028 119.598 118.700 -0.217 0.000 2.188 331 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 331 N C 1.681 177.049 175.510 -0.237 0.000 1.018 331 N CA 1.849 54.730 53.050 -0.282 0.000 0.858 331 N CB -0.771 37.646 38.487 -0.117 0.000 0.989 331 N HN 0.289 nan 8.380 nan 0.000 0.426 332 I N 0.315 120.797 120.570 -0.147 0.000 2.315 332 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 332 I C 2.023 178.037 176.117 -0.173 0.000 1.117 332 I CA 0.536 61.758 61.300 -0.129 0.000 1.404 332 I CB -0.113 37.766 38.000 -0.201 0.000 1.071 332 I HN -0.114 nan 8.210 nan 0.000 0.419 333 V N 0.412 120.219 119.914 -0.178 0.000 2.343 333 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 333 V C 2.402 178.316 176.094 -0.301 0.000 1.051 333 V CA 1.837 64.044 62.300 -0.156 0.000 1.036 333 V CB -0.615 31.195 31.823 -0.022 0.000 0.654 333 V HN 0.473 nan 8.190 nan 0.000 0.451 334 Q N -0.677 118.801 119.800 -0.537 0.000 2.123 334 Q HA -0.172 4.168 4.340 -0.000 0.000 0.199 334 Q C 2.122 177.877 176.000 -0.409 0.000 0.966 334 Q CA 1.613 57.078 55.803 -0.563 0.000 0.845 334 Q CB 0.033 28.312 28.738 -0.765 0.000 0.907 334 Q HN 0.715 nan 8.270 nan 0.000 0.439 335 E N -1.515 118.419 120.200 -0.444 0.000 2.340 335 E HA 0.023 4.373 4.350 -0.000 0.000 0.198 335 E C 1.166 177.347 176.600 -0.700 0.000 0.961 335 E CA 0.332 56.371 56.400 -0.602 0.000 0.905 335 E CB 0.564 29.795 29.700 -0.782 0.000 0.884 335 E HN 0.365 nan 8.360 nan 0.000 0.491 336 H N -0.768 118.200 119.070 -0.170 0.000 3.400 336 H HA 0.236 4.792 4.556 -0.000 0.000 0.251 336 H C 0.446 175.741 175.328 -0.054 0.000 1.040 336 H CA -0.099 55.874 56.048 -0.125 0.000 1.175 336 H CB 1.018 30.648 29.762 -0.220 0.000 1.487 336 H HN -0.004 nan 8.280 nan 0.000 0.505 337 L N 1.984 123.221 121.223 0.023 0.000 2.410 337 L HA 0.013 4.353 4.340 -0.000 0.000 0.273 337 L C -0.093 176.837 176.870 0.099 0.000 1.152 337 L CA -0.262 54.628 54.840 0.084 0.000 0.855 337 L CB 0.501 42.588 42.059 0.047 0.000 1.129 337 L HN 0.177 nan 8.230 nan 0.000 0.463 338 Y N 5.436 125.787 120.300 0.085 0.000 2.594 338 Y HA 0.344 4.894 4.550 -0.000 0.000 0.344 338 Y C -0.113 175.832 175.900 0.075 0.000 1.185 338 Y CA 0.098 58.240 58.100 0.071 0.000 1.565 338 Y CB 0.191 38.710 38.460 0.098 0.000 1.415 338 Y HN 0.395 nan 8.280 nan 0.000 0.488 339 I N 4.764 125.306 120.570 -0.046 0.000 2.533 339 I HA 0.372 4.541 4.170 -0.000 0.000 0.290 339 I C -1.665 174.365 176.117 -0.145 0.000 1.056 339 I CA -0.575 60.722 61.300 -0.004 0.000 1.057 339 I CB 1.192 39.208 38.000 0.028 0.000 1.240 339 I HN 0.328 nan 8.210 nan 0.000 0.423 340 D N 7.919 128.251 120.400 -0.113 0.000 2.575 340 D HA 0.544 5.184 4.640 -0.000 0.000 0.236 340 D C -0.682 175.303 176.300 -0.525 0.000 1.075 340 D CA -0.068 53.721 54.000 -0.351 0.000 0.860 340 D CB 2.671 43.313 40.800 -0.264 0.000 1.475 340 D HN 0.576 nan 8.370 nan 0.000 0.474 341 I N -2.003 118.072 120.570 -0.824 0.000 2.693 341 I HA 0.767 4.937 4.170 -0.000 0.000 0.303 341 I C -1.281 174.264 176.117 -0.952 0.000 1.025 341 I CA -0.739 60.171 61.300 -0.650 0.000 1.086 341 I CB 1.595 39.329 38.000 -0.443 0.000 1.268 341 I HN 0.109 nan 8.210 nan 0.000 0.440 342 F N 1.318 121.262 119.950 -0.010 0.000 2.626 342 F HA 0.523 5.050 4.527 -0.000 0.000 0.311 342 F C -0.554 175.258 175.800 0.019 0.000 1.088 342 F CA -0.663 57.338 58.000 0.002 0.000 0.949 342 F CB 1.592 40.599 39.000 0.011 0.000 1.322 342 F HN 0.458 nan 8.300 nan 0.000 0.461 343 D N 0.000 120.528 120.400 0.213 0.000 6.856 343 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 343 D CA 0.000 54.080 54.000 0.133 0.000 0.868 343 D CB 0.000 40.853 40.800 0.089 0.000 0.688 343 D HN 0.000 nan 8.370 nan 0.000 0.683