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 3p5f_1_C DATA FIRST_RESID 197 DATA SEQUENCE QGWKYFKGNF YYFSLIPKTW YSAEQFcVSR NSHLTSVTSE SEQEFLYKTA DATA SEQUENCE GGLIYWIGLT KAGMEGDWSW VDDTPFNKVQ SARFWIPGEP NNAGNNEHcG DATA SEQUENCE NIKAPSLQAW NDAPcDKTFL 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 197 Q HA 0.000 nan 4.340 nan 0.000 0.214 197 Q C 0.000 176.170 176.000 0.283 0.000 1.003 197 Q CA 0.000 55.947 55.803 0.240 0.000 1.022 197 Q CB 0.000 28.825 28.738 0.144 0.000 1.108 198 G N -0.365 108.548 108.800 0.188 0.000 2.176 198 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.232 198 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.232 198 G C -0.851 174.069 174.900 0.032 0.000 0.986 198 G CA -0.016 45.097 45.100 0.022 0.000 0.643 198 G HN 0.275 nan 8.290 nan 0.000 0.522 199 W N 1.942 123.421 121.300 0.299 0.000 2.335 199 W HA 0.680 5.340 4.660 -0.000 0.000 0.307 199 W C 0.497 177.315 176.519 0.498 0.000 1.117 199 W CA -0.727 56.860 57.345 0.403 0.000 1.228 199 W CB 0.980 30.582 29.460 0.238 0.000 1.240 199 W HN -0.035 nan 8.180 nan 0.000 0.468 200 K N 3.247 124.121 120.400 0.791 0.000 2.182 200 K HA 0.324 4.644 4.320 -0.000 0.000 0.262 200 K C -1.272 175.777 176.600 0.748 0.000 0.957 200 K CA -1.213 55.483 56.287 0.683 0.000 0.842 200 K CB 1.993 34.806 32.500 0.523 0.000 1.099 200 K HN 0.344 nan 8.250 nan 0.000 0.438 201 Y N 2.803 123.297 120.300 0.324 0.000 2.320 201 Y HA 0.421 4.970 4.550 -0.000 0.000 0.334 201 Y C -1.292 174.567 175.900 -0.068 0.000 1.055 201 Y CA -0.932 57.108 58.100 -0.099 0.000 1.143 201 Y CB 0.644 38.873 38.460 -0.386 0.000 1.193 201 Y HN 0.564 nan 8.280 nan 0.000 0.477 202 F N 6.358 125.695 119.950 -1.023 0.000 2.689 202 F HA 0.322 4.849 4.527 -0.000 0.000 0.332 202 F C -0.644 174.636 175.800 -0.867 0.000 1.209 202 F CA -1.277 56.121 58.000 -1.004 0.000 1.028 202 F CB 0.923 39.023 39.000 -1.499 0.000 1.291 202 F HN 0.631 nan 8.300 nan 0.000 0.500 203 K N 4.953 124.528 120.400 -1.375 0.000 3.451 203 K HA -0.192 4.128 4.320 -0.000 0.000 0.273 203 K C 0.878 177.154 176.600 -0.541 0.000 0.944 203 K CA 1.027 56.757 56.287 -0.927 0.000 0.734 203 K CB -1.552 30.308 32.500 -1.067 0.000 1.437 203 K HN 1.501 nan 8.250 nan 0.000 0.454 204 G N -0.621 107.857 108.800 -0.537 0.000 2.176 204 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 204 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 204 G C -0.144 174.715 174.900 -0.068 0.000 0.979 204 G CA 0.299 45.339 45.100 -0.100 0.000 0.641 204 G HN 0.475 nan 8.290 nan 0.000 0.530 205 N N -0.709 117.816 118.700 -0.292 0.000 2.262 205 N HA 0.686 5.426 4.740 -0.000 0.000 0.295 205 N C -1.252 174.110 175.510 -0.248 0.000 1.161 205 N CA -0.460 52.472 53.050 -0.197 0.000 0.767 205 N CB 1.435 39.741 38.487 -0.301 0.000 1.499 205 N HN -0.007 nan 8.380 nan 0.000 0.476 206 F N 1.027 121.019 119.950 0.071 0.000 2.422 206 F HA 0.448 4.975 4.527 -0.000 0.000 0.333 206 F C -0.290 175.733 175.800 0.371 0.000 1.095 206 F CA -0.341 57.870 58.000 0.352 0.000 1.038 206 F CB 0.904 40.124 39.000 0.367 0.000 1.156 206 F HN 0.306 nan 8.300 nan 0.000 0.483 207 Y N 1.551 122.374 120.300 0.871 0.000 2.391 207 Y HA 0.365 4.915 4.550 0.000 0.000 0.341 207 Y C -1.182 174.964 175.900 0.411 0.000 0.965 207 Y CA -1.147 57.328 58.100 0.624 0.000 1.067 207 Y CB 1.655 40.464 38.460 0.582 0.000 1.199 207 Y HN 0.482 nan 8.280 nan 0.000 0.450 208 Y N 3.960 124.197 120.300 -0.105 0.000 2.334 208 Y HA 0.527 5.077 4.550 0.000 0.000 0.336 208 Y C -1.609 174.092 175.900 -0.331 0.000 0.960 208 Y CA -1.500 56.262 58.100 -0.563 0.000 1.164 208 Y CB 0.481 38.057 38.460 -1.473 0.000 1.155 208 Y HN 0.536 nan 8.280 nan 0.000 0.478 209 F N 5.230 124.783 119.950 -0.661 0.000 2.371 209 F HA 0.272 4.799 4.527 0.000 0.000 0.363 209 F C 0.808 176.188 175.800 -0.700 0.000 1.122 209 F CA -0.706 56.947 58.000 -0.579 0.000 1.129 209 F CB 0.935 39.588 39.000 -0.579 0.000 1.173 209 F HN 0.547 nan 8.300 nan 0.000 0.489 210 S N 3.858 119.242 115.700 -0.527 0.000 2.584 210 S HA 0.274 4.744 4.470 -0.000 0.000 0.270 210 S C 0.692 175.076 174.600 -0.360 0.000 1.346 210 S CA -0.626 57.156 58.200 -0.697 0.000 1.018 210 S CB 0.948 63.264 63.200 -1.474 0.000 0.899 210 S HN 0.716 nan 8.310 nan 0.000 0.542 211 L N 0.459 121.510 121.223 -0.287 0.000 2.556 211 L HA 0.432 4.772 4.340 -0.000 0.000 0.226 211 L C 0.119 176.916 176.870 -0.121 0.000 1.089 211 L CA 0.268 55.015 54.840 -0.156 0.000 0.864 211 L CB -0.103 41.898 42.059 -0.096 0.000 1.067 211 L HN 0.583 nan 8.230 nan 0.000 0.477 212 I N 1.319 121.808 120.570 -0.135 0.000 2.474 212 I HA 0.318 4.488 4.170 -0.000 0.000 0.294 212 I C -2.357 173.776 176.117 0.028 0.000 1.005 212 I CA -2.004 59.271 61.300 -0.042 0.000 1.113 212 I CB 2.438 40.438 38.000 0.001 0.000 1.289 212 I HN -0.240 nan 8.210 nan 0.000 0.436 213 P HA 0.394 nan 4.420 nan 0.000 0.288 213 P C -1.401 176.024 177.300 0.209 0.000 1.267 213 P CA -0.574 62.611 63.100 0.142 0.000 0.815 213 P CB 1.458 33.173 31.700 0.026 0.000 0.989 214 K N -0.005 120.591 120.400 0.328 0.000 2.509 214 K HA 0.433 4.753 4.320 -0.000 0.000 0.266 214 K C 0.081 176.902 176.600 0.368 0.000 0.987 214 K CA -0.709 55.717 56.287 0.231 0.000 0.868 214 K CB 1.609 34.144 32.500 0.058 0.000 1.421 214 K HN 0.449 nan 8.250 nan 0.000 0.444 215 T N -2.345 112.364 114.554 0.258 0.000 2.795 215 T HA -0.031 4.319 4.350 -0.000 0.000 0.314 215 T C 0.992 175.749 174.700 0.094 0.000 1.069 215 T CA -0.232 62.065 62.100 0.328 0.000 1.071 215 T CB 0.424 69.414 68.868 0.204 0.000 0.988 215 T HN 0.777 nan 8.240 nan 0.000 0.543 216 W N 0.663 121.663 121.300 -0.499 0.000 2.317 216 W HA -0.214 4.445 4.660 -0.000 0.000 0.318 216 W C 2.168 178.451 176.519 -0.394 0.000 1.227 216 W CA 1.477 58.204 57.345 -1.030 0.000 1.269 216 W CB -0.566 28.133 29.460 -1.268 0.000 1.155 216 W HN 0.845 nan 8.180 nan 0.000 0.484 217 Y N 0.460 120.763 120.300 0.004 0.000 2.263 217 Y HA -0.113 4.437 4.550 0.000 0.000 0.292 217 Y C 2.611 178.406 175.900 -0.175 0.000 1.130 217 Y CA 2.192 60.265 58.100 -0.045 0.000 1.179 217 Y CB -0.751 37.798 38.460 0.148 0.000 0.998 217 Y HN -0.177 nan 8.280 nan 0.000 0.532 218 S N 0.056 115.665 115.700 -0.152 0.000 2.402 218 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 218 S C 2.246 176.606 174.600 -0.399 0.000 1.021 218 S CA 0.874 58.947 58.200 -0.212 0.000 0.974 218 S CB -0.633 62.539 63.200 -0.047 0.000 0.800 218 S HN 0.616 nan 8.310 nan 0.000 0.484 219 A N 1.592 124.079 122.820 -0.554 0.000 1.877 219 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 219 A C 2.028 179.125 177.584 -0.813 0.000 1.186 219 A CA 1.981 53.390 52.037 -1.047 0.000 0.620 219 A CB -0.729 17.724 19.000 -0.911 0.000 0.822 219 A HN 0.465 nan 8.150 nan 0.000 0.443 220 E N -0.136 119.596 120.200 -0.780 0.000 2.085 220 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 220 E C 2.119 178.426 176.600 -0.488 0.000 0.994 220 E CA 1.720 57.730 56.400 -0.649 0.000 0.801 220 E CB -0.296 28.904 29.700 -0.833 0.000 0.743 220 E HN 0.562 nan 8.360 nan 0.000 0.453 221 Q N -0.723 118.727 119.800 -0.582 0.000 2.124 221 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 221 Q C 2.171 178.041 176.000 -0.218 0.000 0.977 221 Q CA 1.348 56.911 55.803 -0.400 0.000 0.850 221 Q CB -0.458 28.049 28.738 -0.385 0.000 0.901 221 Q HN 0.436 nan 8.270 nan 0.000 0.429 222 F N 0.577 120.324 119.950 -0.337 0.000 2.102 222 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 222 F C 2.361 178.075 175.800 -0.144 0.000 1.105 222 F CA 1.292 59.169 58.000 -0.206 0.000 1.239 222 F CB -0.272 38.608 39.000 -0.201 0.000 0.991 222 F HN 0.045 nan 8.300 nan 0.000 0.474 223 c N -0.229 118.407 118.600 0.061 0.000 2.413 223 c HA -0.175 4.395 4.570 -0.000 0.000 0.276 223 c C 2.808 176.809 174.090 -0.148 0.000 1.236 223 c CA 1.117 57.474 56.329 0.046 0.000 1.735 223 c CB -1.270 41.276 42.510 0.059 0.000 2.031 223 c HN 0.434 nan 8.230 nan 0.000 0.474 224 V N 1.944 121.725 119.914 -0.221 0.000 2.407 224 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 224 V C 2.621 178.577 176.094 -0.229 0.000 1.055 224 V CA 2.467 64.612 62.300 -0.259 0.000 1.049 224 V CB -0.966 30.728 31.823 -0.214 0.000 0.662 224 V HN 0.781 nan 8.190 nan 0.000 0.455 225 S N 0.198 115.746 115.700 -0.253 0.000 2.469 225 S HA -0.135 4.335 4.470 -0.000 0.000 0.238 225 S C 1.583 176.010 174.600 -0.288 0.000 0.998 225 S CA 0.812 58.853 58.200 -0.264 0.000 0.957 225 S CB -0.246 62.772 63.200 -0.304 0.000 0.764 225 S HN 0.529 nan 8.310 nan 0.000 0.514 226 R N 1.341 121.662 120.500 -0.298 0.000 2.609 226 R HA 0.281 4.621 4.340 -0.000 0.000 0.326 226 R C 0.074 176.276 176.300 -0.163 0.000 1.090 226 R CA 0.143 56.119 56.100 -0.207 0.000 1.072 226 R CB -1.184 29.044 30.300 -0.120 0.000 1.330 226 R HN 0.515 nan 8.270 nan 0.000 0.572 227 N N 1.068 119.656 118.700 -0.187 0.000 2.740 227 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 227 N C -1.041 174.355 175.510 -0.190 0.000 1.062 227 N CA 0.954 53.890 53.050 -0.190 0.000 0.704 227 N CB -0.763 37.614 38.487 -0.184 0.000 0.968 227 N HN 0.501 nan 8.380 nan 0.000 0.547 228 S N -1.789 113.787 115.700 -0.207 0.000 2.752 228 S HA 0.701 5.171 4.470 -0.000 0.000 0.284 228 S C -1.043 173.356 174.600 -0.334 0.000 1.189 228 S CA -0.964 57.156 58.200 -0.133 0.000 0.835 228 S CB 2.312 65.605 63.200 0.155 0.000 1.192 228 S HN 0.221 nan 8.310 nan 0.000 0.506 229 H N -0.587 118.527 119.070 0.073 0.000 2.928 229 H HA 0.476 5.032 4.556 -0.000 0.000 0.371 229 H C -0.774 174.592 175.328 0.064 0.000 1.186 229 H CA -0.712 55.358 56.048 0.038 0.000 1.134 229 H CB 1.365 31.154 29.762 0.044 0.000 1.824 229 H HN 0.559 nan 8.280 nan 0.000 0.554 230 L N 1.454 122.765 121.223 0.148 0.000 2.578 230 L HA -0.052 4.288 4.340 -0.000 0.000 0.279 230 L C 1.244 178.226 176.870 0.186 0.000 1.227 230 L CA 0.590 55.501 54.840 0.118 0.000 0.900 230 L CB 0.209 42.236 42.059 -0.054 0.000 1.144 230 L HN 0.514 nan 8.230 nan 0.000 0.496 231 T N 2.595 117.253 114.554 0.173 0.000 2.928 231 T HA 0.123 4.473 4.350 -0.000 0.000 0.305 231 T C 0.440 175.151 174.700 0.018 0.000 1.035 231 T CA -0.593 61.581 62.100 0.124 0.000 1.145 231 T CB 0.320 69.299 68.868 0.186 0.000 0.963 231 T HN 0.756 nan 8.240 nan 0.000 0.545 232 S N 3.136 118.700 115.700 -0.227 0.000 2.669 232 S HA 0.705 5.175 4.470 -0.000 0.000 0.270 232 S C -0.606 173.545 174.600 -0.749 0.000 1.225 232 S CA -0.868 56.735 58.200 -0.994 0.000 0.991 232 S CB 1.399 63.981 63.200 -1.030 0.000 0.987 232 S HN 0.578 nan 8.310 nan 0.000 0.552 233 V N 1.273 120.570 119.914 -1.028 0.000 2.524 233 V HA 0.550 4.670 4.120 -0.000 0.000 0.297 233 V C 0.364 176.436 176.094 -0.035 0.000 1.035 233 V CA -0.229 61.939 62.300 -0.220 0.000 0.867 233 V CB 1.359 33.282 31.823 0.167 0.000 1.004 233 V HN 1.195 nan 8.190 nan 0.000 0.426 234 T N -1.116 113.447 114.554 0.015 0.000 3.209 234 T HA 0.404 4.754 4.350 -0.000 0.000 0.295 234 T C 0.155 174.956 174.700 0.168 0.000 0.977 234 T CA 0.317 62.482 62.100 0.107 0.000 0.922 234 T CB 0.196 69.073 68.868 0.014 0.000 1.152 234 T HN 0.981 nan 8.240 nan 0.000 0.527 235 S N -0.630 115.181 115.700 0.184 0.000 2.567 235 S HA 0.429 4.899 4.470 -0.000 0.000 0.270 235 S C 0.458 175.190 174.600 0.221 0.000 1.152 235 S CA -0.530 57.799 58.200 0.215 0.000 0.835 235 S CB 1.750 65.041 63.200 0.152 0.000 1.115 235 S HN 0.120 nan 8.310 nan 0.000 0.459 236 E N 1.280 121.660 120.200 0.300 0.000 2.085 236 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 236 E C 1.830 178.499 176.600 0.115 0.000 0.994 236 E CA 1.960 58.520 56.400 0.266 0.000 0.801 236 E CB -0.256 29.591 29.700 0.245 0.000 0.743 236 E HN 0.774 nan 8.360 nan 0.000 0.453 237 S N 0.022 115.804 115.700 0.135 0.000 2.402 237 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 237 S C 1.998 176.630 174.600 0.055 0.000 1.021 237 S CA 1.264 59.556 58.200 0.153 0.000 0.974 237 S CB -0.164 63.192 63.200 0.261 0.000 0.800 237 S HN 0.389 nan 8.310 nan 0.000 0.484 238 E N 1.015 121.255 120.200 0.067 0.000 2.047 238 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 238 E C 2.294 178.773 176.600 -0.202 0.000 0.987 238 E CA 1.174 57.507 56.400 -0.112 0.000 0.799 238 E CB -0.257 29.496 29.700 0.088 0.000 0.752 238 E HN 0.619 nan 8.360 nan 0.000 0.449 239 Q N 1.185 120.856 119.800 -0.215 0.000 2.096 239 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 239 Q C 1.912 177.853 176.000 -0.098 0.000 0.982 239 Q CA 2.176 57.818 55.803 -0.268 0.000 0.850 239 Q CB -0.157 28.148 28.738 -0.722 0.000 0.901 239 Q HN 0.363 nan 8.270 nan 0.000 0.422 240 E N -1.040 119.103 120.200 -0.096 0.000 2.051 240 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 240 E C 1.749 178.056 176.600 -0.488 0.000 0.991 240 E CA 1.206 57.470 56.400 -0.227 0.000 0.799 240 E CB -0.359 29.281 29.700 -0.101 0.000 0.748 240 E HN 0.504 nan 8.360 nan 0.000 0.449 241 F N 1.409 121.001 119.950 -0.596 0.000 2.120 241 F HA -0.213 4.313 4.527 -0.000 0.000 0.300 241 F C 1.860 177.326 175.800 -0.556 0.000 1.095 241 F CA 1.505 59.063 58.000 -0.737 0.000 1.249 241 F CB -0.241 37.919 39.000 -1.400 0.000 0.995 241 F HN 0.005 nan 8.300 nan 0.000 0.480 242 L N -0.607 120.282 121.223 -0.556 0.000 2.056 242 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 242 L C 2.591 179.309 176.870 -0.253 0.000 1.078 242 L CA 1.667 56.262 54.840 -0.408 0.000 0.749 242 L CB -1.244 40.712 42.059 -0.173 0.000 0.901 242 L HN 0.432 nan 8.230 nan 0.000 0.433 243 Y N 0.067 120.240 120.300 -0.210 0.000 2.314 243 Y HA -0.046 4.504 4.550 -0.000 0.000 0.293 243 Y C 2.254 178.051 175.900 -0.171 0.000 1.129 243 Y CA 0.584 58.604 58.100 -0.133 0.000 1.201 243 Y CB -0.634 37.773 38.460 -0.089 0.000 0.999 243 Y HN -0.078 nan 8.280 nan 0.000 0.541 244 K N 0.194 120.102 120.400 -0.820 0.000 2.057 244 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 244 K C 1.982 178.308 176.600 -0.456 0.000 1.050 244 K CA 1.883 57.811 56.287 -0.599 0.000 0.935 244 K CB -0.366 31.749 32.500 -0.642 0.000 0.715 244 K HN 0.341 nan 8.250 nan 0.000 0.439 245 T N 1.185 115.352 114.554 -0.645 0.000 2.821 245 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 245 T C 1.988 176.278 174.700 -0.683 0.000 1.046 245 T CA 1.193 62.796 62.100 -0.829 0.000 1.139 245 T CB -0.188 67.811 68.868 -1.449 0.000 0.871 245 T HN 0.304 nan 8.240 nan 0.000 0.454 246 A N 0.951 123.548 122.820 -0.372 0.000 1.978 246 A HA 0.284 4.604 4.320 -0.000 0.000 0.220 246 A C 2.122 179.734 177.584 0.047 0.000 1.170 246 A CA 1.408 53.421 52.037 -0.040 0.000 0.636 246 A CB -1.310 17.790 19.000 0.167 0.000 0.810 246 A HN 0.834 nan 8.150 nan 0.000 0.448 247 G N -2.226 106.547 108.800 -0.046 0.000 2.341 247 G HA2 0.120 4.080 3.960 -0.000 0.000 0.292 247 G HA3 0.120 4.080 3.960 -0.000 0.000 0.292 247 G C 1.496 176.411 174.900 0.026 0.000 1.021 247 G CA 1.115 46.196 45.100 -0.032 0.000 0.905 247 G HN 2.135 nan 8.290 nan 0.000 0.508 248 G N -2.112 106.728 108.800 0.067 0.000 2.213 248 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.236 248 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.236 248 G C 0.532 175.458 174.900 0.044 0.000 0.991 248 G CA 0.411 45.541 45.100 0.050 0.000 0.629 248 G HN 1.255 nan 8.290 nan 0.000 0.517 249 L N 1.141 122.411 121.223 0.079 0.000 2.439 249 L HA 0.585 4.925 4.340 -0.000 0.000 0.261 249 L C 0.935 177.779 176.870 -0.043 0.000 1.153 249 L CA -0.814 54.011 54.840 -0.025 0.000 0.808 249 L CB 0.934 42.929 42.059 -0.106 0.000 1.126 249 L HN 0.080 nan 8.230 nan 0.000 0.460 250 I N 1.335 121.773 120.570 -0.220 0.000 2.331 250 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 250 I C -1.060 174.809 176.117 -0.413 0.000 0.998 250 I CA -0.346 60.810 61.300 -0.240 0.000 1.267 250 I CB 0.706 38.510 38.000 -0.328 0.000 1.386 250 I HN 0.358 nan 8.210 nan 0.000 0.476 251 Y N 3.646 123.854 120.300 -0.153 0.000 2.391 251 Y HA 0.294 4.844 4.550 -0.000 0.000 0.341 251 Y C -0.441 175.453 175.900 -0.010 0.000 0.965 251 Y CA -0.714 57.349 58.100 -0.061 0.000 1.067 251 Y CB 1.397 39.837 38.460 -0.033 0.000 1.199 251 Y HN 0.506 nan 8.280 nan 0.000 0.450 252 W N 5.755 127.205 121.300 0.250 0.000 2.257 252 W HA 0.322 4.982 4.660 0.001 0.000 0.337 252 W C 0.333 176.986 176.519 0.222 0.000 1.321 252 W CA -0.248 57.255 57.345 0.264 0.000 1.267 252 W CB 0.395 30.057 29.460 0.336 0.000 1.187 252 W HN 0.385 nan 8.180 nan 0.000 0.565 253 I N -0.271 120.613 120.570 0.524 0.000 3.436 253 I HA 0.743 4.913 4.170 -0.000 0.000 0.296 253 I C 1.141 177.560 176.117 0.502 0.000 1.143 253 I CA -1.236 60.279 61.300 0.358 0.000 1.009 253 I CB 1.147 39.259 38.000 0.186 0.000 1.301 253 I HN 0.482 nan 8.210 nan 0.000 0.503 254 G N 1.748 110.852 108.800 0.505 0.000 3.279 254 G HA2 0.235 4.195 3.960 -0.000 0.000 0.230 254 G HA3 0.235 4.195 3.960 -0.000 0.000 0.230 254 G C 0.334 175.691 174.900 0.761 0.000 1.230 254 G CA -0.210 45.279 45.100 0.648 0.000 0.891 254 G HN 0.377 nan 8.290 nan 0.000 0.518 255 L N 1.147 122.654 121.223 0.474 0.000 2.361 255 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 255 L C 0.229 177.173 176.870 0.124 0.000 1.113 255 L CA 0.106 54.944 54.840 -0.003 0.000 0.849 255 L CB 1.449 43.251 42.059 -0.428 0.000 1.155 255 L HN 0.040 nan 8.230 nan 0.000 0.452 256 T N 3.367 117.959 114.554 0.063 0.000 2.942 256 T HA 0.274 4.624 4.350 -0.000 0.000 0.327 256 T C -0.801 173.683 174.700 -0.361 0.000 1.360 256 T CA -0.823 61.132 62.100 -0.243 0.000 1.055 256 T CB 1.300 69.703 68.868 -0.776 0.000 1.261 256 T HN 0.437 nan 8.240 nan 0.000 0.485 257 K N 1.720 121.700 120.400 -0.699 0.000 2.326 257 K HA 0.666 4.986 4.320 -0.000 0.000 0.275 257 K C -0.470 175.854 176.600 -0.459 0.000 1.018 257 K CA -0.395 55.430 56.287 -0.770 0.000 0.962 257 K CB 0.978 32.945 32.500 -0.889 0.000 0.953 257 K HN 0.644 nan 8.250 nan 0.000 0.475 258 A N 1.560 124.158 122.820 -0.370 0.000 2.517 258 A HA 0.738 5.058 4.320 -0.000 0.000 0.297 258 A C -0.398 177.064 177.584 -0.202 0.000 1.050 258 A CA -0.038 51.857 52.037 -0.237 0.000 0.694 258 A CB 1.598 20.509 19.000 -0.148 0.000 1.277 258 A HN 0.839 nan 8.150 nan 0.000 0.400 259 G N 0.443 109.143 108.800 -0.168 0.000 2.603 259 G HA2 0.050 4.010 3.960 -0.000 0.000 0.686 259 G HA3 0.050 4.010 3.960 -0.000 0.000 0.686 259 G C 0.471 175.280 174.900 -0.152 0.000 1.286 259 G CA -0.082 44.938 45.100 -0.133 0.000 0.871 259 G HN 1.063 nan 8.290 nan 0.000 0.568 260 M N 0.176 119.707 119.600 -0.116 0.000 2.394 260 M HA 0.018 4.498 4.480 -0.000 0.000 0.264 260 M C 1.869 178.095 176.300 -0.124 0.000 1.073 260 M CA 1.459 56.691 55.300 -0.113 0.000 1.111 260 M CB -0.236 32.316 32.600 -0.080 0.000 1.401 260 M HN 0.560 nan 8.290 nan 0.000 0.448 261 E N 0.074 120.200 120.200 -0.124 0.000 2.474 261 E HA 0.124 4.474 4.350 -0.000 0.000 0.194 261 E C 1.305 177.797 176.600 -0.180 0.000 1.041 261 E CA 0.631 56.958 56.400 -0.121 0.000 0.874 261 E CB -0.007 29.643 29.700 -0.084 0.000 0.914 261 E HN 0.579 nan 8.360 nan 0.000 0.498 262 G N 2.599 111.251 108.800 -0.247 0.000 2.198 262 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 262 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 262 G C -0.397 174.230 174.900 -0.456 0.000 1.042 262 G CA 0.228 45.101 45.100 -0.379 0.000 0.791 262 G HN 0.150 nan 8.290 nan 0.000 0.502 263 D N -0.592 119.612 120.400 -0.326 0.000 2.399 263 D HA 0.288 4.928 4.640 -0.000 0.000 0.241 263 D C 0.909 176.932 176.300 -0.461 0.000 1.133 263 D CA 0.081 53.911 54.000 -0.283 0.000 0.890 263 D CB 0.462 41.193 40.800 -0.115 0.000 1.201 263 D HN 0.336 nan 8.370 nan 0.000 0.432 264 W N 1.004 122.033 121.300 -0.452 0.000 2.150 264 W HA 0.235 4.896 4.660 0.000 0.000 0.341 264 W C 0.975 176.947 176.519 -0.912 0.000 1.276 264 W CA -0.106 56.773 57.345 -0.776 0.000 1.238 264 W CB 0.570 29.372 29.460 -1.097 0.000 1.128 264 W HN 0.229 nan 8.180 nan 0.000 0.581 265 S N 0.882 116.311 115.700 -0.451 0.000 2.638 265 S HA 0.622 5.092 4.470 -0.000 0.000 0.274 265 S C -1.691 172.780 174.600 -0.215 0.000 1.157 265 S CA -1.285 56.772 58.200 -0.238 0.000 0.826 265 S CB 1.057 64.216 63.200 -0.070 0.000 1.139 265 S HN 0.461 nan 8.310 nan 0.000 0.474 266 W N 0.738 122.181 121.300 0.238 0.000 2.478 266 W HA 0.578 5.237 4.660 -0.000 0.000 0.318 266 W C 1.297 177.918 176.519 0.170 0.000 1.062 266 W CA -0.867 56.613 57.345 0.224 0.000 1.210 266 W CB 1.829 31.422 29.460 0.221 0.000 1.325 266 W HN 0.609 nan 8.180 nan 0.000 0.496 267 V N 3.012 123.217 119.914 0.484 0.000 2.626 267 V HA -0.247 3.873 4.120 -0.000 0.000 0.252 267 V C 1.640 177.755 176.094 0.035 0.000 1.067 267 V CA 2.542 65.030 62.300 0.313 0.000 1.081 267 V CB -0.384 31.689 31.823 0.417 0.000 0.686 267 V HN 0.717 nan 8.190 nan 0.000 0.468 268 D N -1.725 118.682 120.400 0.012 0.000 2.363 268 D HA -0.045 4.595 4.640 -0.000 0.000 0.226 268 D C 0.757 177.006 176.300 -0.085 0.000 1.020 268 D CA 0.798 54.633 54.000 -0.275 0.000 0.892 268 D CB -0.235 40.499 40.800 -0.111 0.000 0.900 268 D HN 0.524 nan 8.370 nan 0.000 0.531 269 D N -1.343 119.102 120.400 0.076 0.000 2.911 269 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 269 D C -0.559 175.845 176.300 0.174 0.000 1.041 269 D CA 1.065 55.138 54.000 0.120 0.000 1.013 269 D CB -2.192 38.640 40.800 0.054 0.000 1.093 269 D HN 0.286 nan 8.370 nan 0.000 0.431 270 T N 2.500 117.176 114.554 0.203 0.000 2.866 270 T HA 0.221 4.571 4.350 -0.000 0.000 0.293 270 T C -2.232 172.707 174.700 0.398 0.000 1.005 270 T CA -0.387 61.846 62.100 0.223 0.000 1.162 270 T CB 0.866 69.782 68.868 0.080 0.000 0.968 270 T HN -0.049 nan 8.240 nan 0.000 0.530 271 P HA 0.081 nan 4.420 nan 0.000 0.264 271 P C -0.392 177.183 177.300 0.457 0.000 1.193 271 P CA -0.303 62.987 63.100 0.318 0.000 0.763 271 P CB 0.197 32.021 31.700 0.207 0.000 0.810 272 F N 3.986 124.121 119.950 0.307 0.000 2.504 272 F HA 0.174 4.701 4.527 -0.000 0.000 0.369 272 F C 0.761 176.720 175.800 0.266 0.000 1.082 272 F CA -0.050 58.123 58.000 0.288 0.000 1.216 272 F CB 0.212 39.255 39.000 0.073 0.000 1.108 272 F HN 0.189 nan 8.300 nan 0.000 0.554 273 N N 6.404 124.953 118.700 -0.252 0.000 2.609 273 N HA 0.070 4.810 4.740 -0.000 0.000 0.234 273 N C 0.777 176.100 175.510 -0.311 0.000 1.001 273 N CA -0.119 52.849 53.050 -0.138 0.000 0.926 273 N CB 0.962 39.438 38.487 -0.019 0.000 1.130 273 N HN 0.854 nan 8.380 nan 0.000 0.510 274 K N 2.447 122.820 120.400 -0.044 0.000 2.057 274 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 274 K C 1.300 177.954 176.600 0.090 0.000 1.049 274 K CA 1.104 57.487 56.287 0.160 0.000 0.931 274 K CB 0.181 32.906 32.500 0.375 0.000 0.714 274 K HN 0.261 nan 8.250 nan 0.000 0.440 275 V N 1.622 121.566 119.914 0.050 0.000 2.231 275 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 275 V C 2.392 178.461 176.094 -0.041 0.000 1.054 275 V CA 1.895 64.205 62.300 0.017 0.000 1.015 275 V CB -0.472 31.360 31.823 0.015 0.000 0.638 275 V HN 0.469 nan 8.190 nan 0.000 0.444 276 Q N -0.706 119.057 119.800 -0.061 0.000 2.378 276 Q HA -0.011 4.329 4.340 -0.000 0.000 0.205 276 Q C 2.317 178.173 176.000 -0.240 0.000 0.954 276 Q CA 1.121 56.855 55.803 -0.115 0.000 0.901 276 Q CB -0.158 28.562 28.738 -0.031 0.000 0.981 276 Q HN 0.609 nan 8.270 nan 0.000 0.483 277 S N 0.603 116.219 115.700 -0.140 0.000 2.501 277 S HA 0.116 4.586 4.470 -0.000 0.000 0.220 277 S C 1.888 176.404 174.600 -0.139 0.000 0.997 277 S CA 0.460 58.614 58.200 -0.076 0.000 0.919 277 S CB 0.164 63.443 63.200 0.131 0.000 0.778 277 S HN 0.439 nan 8.310 nan 0.000 0.523 278 A N 3.007 125.805 122.820 -0.036 0.000 1.948 278 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 278 A C 2.061 179.608 177.584 -0.062 0.000 1.177 278 A CA 1.617 53.709 52.037 0.093 0.000 0.636 278 A CB -0.574 18.451 19.000 0.042 0.000 0.815 278 A HN 0.668 nan 8.150 nan 0.000 0.449 279 R N -2.107 118.162 120.500 -0.385 0.000 2.316 279 R HA 0.024 4.364 4.340 -0.000 0.000 0.202 279 R C 0.683 176.728 176.300 -0.426 0.000 1.029 279 R CA 1.155 57.002 56.100 -0.421 0.000 1.018 279 R CB -0.397 29.571 30.300 -0.553 0.000 0.888 279 R HN 0.414 nan 8.270 nan 0.000 0.471 280 F N -0.503 119.145 119.950 -0.503 0.000 2.749 280 F HA 0.287 4.814 4.527 -0.000 0.000 0.300 280 F C 0.208 175.394 175.800 -1.022 0.000 1.103 280 F CA -1.553 55.840 58.000 -1.012 0.000 1.342 280 F CB -0.226 37.624 39.000 -1.917 0.000 1.098 280 F HN -0.074 nan 8.300 nan 0.000 0.586 281 W N 1.199 122.322 121.300 -0.295 0.000 2.261 281 W HA 0.426 5.086 4.660 -0.000 0.000 0.323 281 W C 0.389 176.871 176.519 -0.061 0.000 1.243 281 W CA -0.760 56.549 57.345 -0.060 0.000 1.210 281 W CB 0.266 29.740 29.460 0.023 0.000 1.149 281 W HN -0.273 nan 8.180 nan 0.000 0.562 282 I N 5.118 125.832 120.570 0.240 0.000 2.880 282 I HA -0.089 4.081 4.170 -0.000 0.000 0.296 282 I C -1.647 174.548 176.117 0.131 0.000 1.220 282 I CA -1.392 59.988 61.300 0.133 0.000 1.435 282 I CB -0.027 38.047 38.000 0.124 0.000 1.339 282 I HN 0.023 nan 8.210 nan 0.000 0.583 283 P HA -0.000 nan 4.420 nan 0.000 0.262 283 P C 0.729 178.054 177.300 0.040 0.000 1.182 283 P CA 0.815 63.941 63.100 0.043 0.000 0.761 283 P CB 0.536 32.247 31.700 0.019 0.000 0.795 284 G N 1.358 110.170 108.800 0.021 0.000 2.217 284 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.246 284 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.246 284 G C 0.056 174.953 174.900 -0.006 0.000 0.990 284 G CA -0.254 44.850 45.100 0.006 0.000 0.627 284 G HN 0.524 nan 8.290 nan 0.000 0.522 285 E N 1.352 121.563 120.200 0.019 0.000 2.222 285 E HA 0.518 4.868 4.350 -0.000 0.000 0.272 285 E C -2.486 173.895 176.600 -0.364 0.000 0.982 285 E CA -1.973 54.412 56.400 -0.024 0.000 0.842 285 E CB 1.769 31.608 29.700 0.232 0.000 1.144 285 E HN 0.248 nan 8.360 nan 0.000 0.397 286 P HA 0.130 nan 4.420 nan 0.000 0.280 286 P C -0.000 177.205 177.300 -0.158 0.000 1.244 286 P CA -0.259 62.570 63.100 -0.452 0.000 0.784 286 P CB 0.632 31.943 31.700 -0.648 0.000 0.913 287 N N 1.676 120.361 118.700 -0.024 0.000 2.184 287 N HA -0.056 4.684 4.740 -0.000 0.000 0.206 287 N C 0.388 175.916 175.510 0.030 0.000 1.151 287 N CA -0.311 52.738 53.050 -0.001 0.000 0.878 287 N CB -0.906 37.588 38.487 0.011 0.000 1.014 287 N HN 0.222 nan 8.380 nan 0.000 0.512 288 N N 0.630 119.370 118.700 0.067 0.000 2.714 288 N HA -0.214 4.526 4.740 -0.000 0.000 0.252 288 N C -0.607 174.925 175.510 0.038 0.000 1.014 288 N CA 0.726 53.818 53.050 0.070 0.000 0.735 288 N CB -1.523 37.006 38.487 0.069 0.000 0.924 288 N HN 0.620 nan 8.380 nan 0.000 0.540 289 A N 0.361 123.205 122.820 0.039 0.000 2.566 289 A HA 0.448 4.768 4.320 -0.000 0.000 0.245 289 A C 1.767 179.358 177.584 0.012 0.000 1.056 289 A CA 0.895 52.949 52.037 0.028 0.000 0.757 289 A CB -0.508 18.515 19.000 0.039 0.000 0.979 289 A HN 1.624 nan 8.150 nan 0.000 0.508 290 G N 2.604 111.411 108.800 0.012 0.000 2.203 290 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 290 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 290 G C 0.394 175.297 174.900 0.004 0.000 1.012 290 G CA 0.514 45.618 45.100 0.007 0.000 0.749 290 G HN 1.539 nan 8.290 nan 0.000 0.512 291 N N -0.865 117.843 118.700 0.013 0.000 2.708 291 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 291 N C 0.340 175.867 175.510 0.028 0.000 1.097 291 N CA 1.490 54.565 53.050 0.042 0.000 0.710 291 N CB -1.164 37.349 38.487 0.044 0.000 1.032 291 N HN 0.886 nan 8.380 nan 0.000 0.551 292 N N -0.083 118.537 118.700 -0.133 0.000 2.301 292 N HA 0.022 4.762 4.740 -0.000 0.000 0.247 292 N C -1.217 173.927 175.510 -0.610 0.000 1.347 292 N CA -0.025 52.801 53.050 -0.373 0.000 0.844 292 N CB 0.606 39.015 38.487 -0.130 0.000 1.332 292 N HN 0.194 nan 8.380 nan 0.000 0.494 293 E N 0.908 120.782 120.200 -0.543 0.000 2.173 293 E HA 0.166 4.516 4.350 -0.000 0.000 0.249 293 E C -0.629 175.919 176.600 -0.086 0.000 0.923 293 E CA -0.441 55.841 56.400 -0.197 0.000 0.754 293 E CB 0.550 30.289 29.700 0.065 0.000 1.177 293 E HN 0.320 nan 8.360 nan 0.000 0.430 294 H N -0.028 119.059 119.070 0.027 0.000 2.674 294 H HA 0.251 4.808 4.556 0.000 0.000 0.274 294 H C -0.034 175.159 175.328 -0.225 0.000 1.121 294 H CA -0.406 55.517 56.048 -0.209 0.000 1.132 294 H CB 0.220 29.812 29.762 -0.284 0.000 1.606 294 H HN 0.283 nan 8.280 nan 0.000 0.558 295 c N -0.130 118.558 118.600 0.147 0.000 2.971 295 c HA 0.825 5.395 4.570 -0.000 0.000 0.310 295 c C 0.887 175.261 174.090 0.474 0.000 1.285 295 c CA -0.783 55.556 56.329 0.018 0.000 1.593 295 c CB 1.963 44.084 42.510 -0.648 0.000 2.076 295 c HN 0.592 nan 8.230 nan 0.000 0.472 296 G N 1.456 110.477 108.800 0.369 0.000 2.542 296 G HA2 0.679 4.639 3.960 -0.000 0.000 0.311 296 G HA3 0.679 4.639 3.960 -0.000 0.000 0.311 296 G C -1.310 173.812 174.900 0.370 0.000 1.298 296 G CA -0.372 44.861 45.100 0.222 0.000 0.973 296 G HN 0.898 nan 8.290 nan 0.000 0.487 297 N N -0.098 118.687 118.700 0.142 0.000 2.380 297 N HA 0.549 5.289 4.740 -0.000 0.000 0.290 297 N C -0.943 174.552 175.510 -0.025 0.000 1.236 297 N CA -1.025 52.039 53.050 0.025 0.000 0.780 297 N CB 1.656 39.891 38.487 -0.419 0.000 1.438 297 N HN 0.351 nan 8.380 nan 0.000 0.491 298 I N 0.633 121.229 120.570 0.043 0.000 2.352 298 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 298 I C 1.152 177.303 176.117 0.058 0.000 1.036 298 I CA -0.166 61.221 61.300 0.143 0.000 1.336 298 I CB 1.156 39.272 38.000 0.192 0.000 1.407 298 I HN 0.790 nan 8.210 nan 0.000 0.497 299 K N 5.322 125.751 120.400 0.048 0.000 2.410 299 K HA 0.364 4.684 4.320 -0.000 0.000 0.204 299 K C 0.555 177.159 176.600 0.007 0.000 1.268 299 K CA 0.032 56.307 56.287 -0.020 0.000 0.896 299 K CB 0.550 33.020 32.500 -0.050 0.000 1.401 299 K HN 0.621 nan 8.250 nan 0.000 0.479 300 A N 2.457 125.279 122.820 0.003 0.000 2.316 300 A HA 0.398 4.718 4.320 -0.000 0.000 0.284 300 A C -2.389 175.152 177.584 -0.072 0.000 1.115 300 A CA -1.470 50.547 52.037 -0.033 0.000 0.812 300 A CB 0.275 19.245 19.000 -0.051 0.000 1.064 300 A HN 0.254 nan 8.150 nan 0.000 0.489 301 P HA 0.171 nan 4.420 nan 0.000 0.220 301 P C -0.500 176.588 177.300 -0.354 0.000 1.806 301 P CA 0.424 63.493 63.100 -0.051 0.000 0.976 301 P CB -0.012 31.708 31.700 0.032 0.000 1.952 302 S N 0.509 115.703 115.700 -0.843 0.000 2.567 302 S HA 0.274 4.744 4.470 -0.000 0.000 0.270 302 S C 0.808 174.748 174.600 -1.099 0.000 1.152 302 S CA -0.691 56.943 58.200 -0.944 0.000 0.835 302 S CB 0.643 63.617 63.200 -0.376 0.000 1.115 302 S HN 0.045 nan 8.310 nan 0.000 0.459 303 L N 1.524 122.344 121.223 -0.673 0.000 2.127 303 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 303 L C 1.000 177.769 176.870 -0.168 0.000 1.089 303 L CA 1.267 55.969 54.840 -0.230 0.000 0.757 303 L CB -0.206 41.867 42.059 0.023 0.000 0.899 303 L HN 0.678 nan 8.230 nan 0.000 0.434 304 Q N -0.567 119.120 119.800 -0.187 0.000 2.553 304 Q HA 0.227 4.567 4.340 -0.000 0.000 0.221 304 Q C 0.549 176.457 176.000 -0.154 0.000 1.219 304 Q CA 0.067 55.783 55.803 -0.144 0.000 0.955 304 Q CB 0.944 29.635 28.738 -0.078 0.000 1.399 304 Q HN 0.293 nan 8.270 nan 0.000 0.551 305 A N 2.258 124.968 122.820 -0.184 0.000 2.211 305 A HA 0.125 4.445 4.320 -0.000 0.000 0.208 305 A C -0.365 177.298 177.584 0.131 0.000 1.250 305 A CA -0.299 51.704 52.037 -0.057 0.000 0.935 305 A CB 0.538 19.514 19.000 -0.039 0.000 0.982 305 A HN 0.523 nan 8.150 nan 0.000 0.490 306 W N 0.802 122.051 121.300 -0.085 0.000 2.261 306 W HA 0.586 5.246 4.660 -0.000 0.000 0.323 306 W C 0.045 176.601 176.519 0.062 0.000 1.243 306 W CA -1.043 56.203 57.345 -0.165 0.000 1.210 306 W CB -0.015 29.054 29.460 -0.651 0.000 1.149 306 W HN 0.299 nan 8.180 nan 0.000 0.562 307 N N 1.992 120.862 118.700 0.284 0.000 2.238 307 N HA 0.197 4.937 4.740 -0.000 0.000 0.302 307 N C -1.357 174.347 175.510 0.323 0.000 1.072 307 N CA -0.541 52.695 53.050 0.310 0.000 0.792 307 N CB 1.312 39.876 38.487 0.128 0.000 1.425 307 N HN 0.307 nan 8.380 nan 0.000 0.478 308 D N 1.519 122.160 120.400 0.402 0.000 2.256 308 D HA 0.588 5.228 4.640 -0.000 0.000 0.250 308 D C -0.796 175.680 176.300 0.293 0.000 1.093 308 D CA -0.543 53.694 54.000 0.394 0.000 0.882 308 D CB 1.397 42.498 40.800 0.501 0.000 1.185 308 D HN 0.562 nan 8.370 nan 0.000 0.437 309 A N 2.249 125.281 122.820 0.352 0.000 2.594 309 A HA 0.664 4.984 4.320 -0.000 0.000 0.291 309 A C -2.964 174.853 177.584 0.389 0.000 1.105 309 A CA -1.673 50.559 52.037 0.325 0.000 0.694 309 A CB 1.293 20.466 19.000 0.288 0.000 1.291 309 A HN 0.417 nan 8.150 nan 0.000 0.410 310 P HA 0.204 nan 4.420 nan 0.000 0.267 310 P C 0.569 178.103 177.300 0.390 0.000 1.205 310 P CA -0.171 63.058 63.100 0.215 0.000 0.765 310 P CB 0.345 32.134 31.700 0.148 0.000 0.828 311 c N 1.500 120.201 118.600 0.168 0.000 2.419 311 c HA -0.090 4.480 4.570 -0.000 0.000 0.283 311 c C 1.615 175.830 174.090 0.207 0.000 1.373 311 c CA 0.941 57.305 56.329 0.058 0.000 1.781 311 c CB -1.212 41.236 42.510 -0.103 0.000 1.886 311 c HN 0.598 nan 8.230 nan 0.000 0.520 312 D N 0.342 120.869 120.400 0.211 0.000 2.328 312 D HA 0.051 4.691 4.640 -0.000 0.000 0.221 312 D C 0.743 177.177 176.300 0.223 0.000 1.072 312 D CA 0.407 54.520 54.000 0.190 0.000 0.850 312 D CB 0.008 40.875 40.800 0.112 0.000 0.922 312 D HN 0.559 nan 8.370 nan 0.000 0.516 313 K N 1.104 121.710 120.400 0.343 0.000 2.154 313 K HA 0.202 4.522 4.320 -0.000 0.000 0.264 313 K C -0.007 176.723 176.600 0.218 0.000 1.008 313 K CA -0.277 56.126 56.287 0.193 0.000 0.937 313 K CB 0.917 33.512 32.500 0.158 0.000 1.002 313 K HN -0.067 nan 8.250 nan 0.000 0.469 314 T N 0.186 114.642 114.554 -0.164 0.000 2.795 314 T HA 0.581 4.931 4.350 -0.000 0.000 0.282 314 T C -0.510 173.856 174.700 -0.556 0.000 0.980 314 T CA -0.651 61.403 62.100 -0.078 0.000 1.012 314 T CB 0.231 69.081 68.868 -0.031 0.000 0.936 314 T HN 0.303 nan 8.240 nan 0.000 0.457 315 F N 0.488 120.451 119.950 0.022 0.000 2.643 315 F HA 0.539 5.066 4.527 -0.000 0.000 0.314 315 F C 0.111 175.902 175.800 -0.015 0.000 1.096 315 F CA -1.598 56.267 58.000 -0.224 0.000 0.953 315 F CB 1.407 39.986 39.000 -0.702 0.000 1.345 315 F HN 0.474 nan 8.300 nan 0.000 0.468 316 L N 1.459 122.703 121.223 0.035 0.000 2.472 316 L HA 0.215 4.555 4.340 -0.000 0.000 0.273 316 L C -0.584 176.426 176.870 0.234 0.000 1.254 316 L CA 0.238 55.035 54.840 -0.071 0.000 0.823 316 L CB 0.062 41.779 42.059 -0.570 0.000 1.096 316 L HN 0.613 nan 8.230 nan 0.000 0.521 317 F N -1.092 119.019 119.950 0.269 0.000 2.662 317 F HA 0.733 5.260 4.527 0.000 0.000 0.312 317 F C -0.981 174.945 175.800 0.210 0.000 1.113 317 F CA -1.228 56.967 58.000 0.326 0.000 0.951 317 F CB 1.152 40.311 39.000 0.265 0.000 1.344 317 F HN 0.035 nan 8.300 nan 0.000 0.462 318 I N 2.321 123.033 120.570 0.236 0.000 2.410 318 I HA 0.410 4.580 4.170 -0.000 0.000 0.286 318 I C -0.924 175.276 176.117 0.138 0.000 1.009 318 I CA -0.577 60.646 61.300 -0.129 0.000 1.111 318 I CB 1.496 39.189 38.000 -0.511 0.000 1.262 318 I HN 0.689 nan 8.210 nan 0.000 0.443 319 c N 4.963 123.692 118.600 0.215 0.000 2.398 319 c HA 0.492 5.062 4.570 -0.000 0.000 0.364 319 c C 0.307 174.581 174.090 0.307 0.000 1.219 319 c CA -0.621 55.889 56.329 0.302 0.000 2.312 319 c CB 1.035 43.787 42.510 0.403 0.000 2.428 319 c HN 0.689 nan 8.230 nan 0.000 0.564 320 K N 1.921 122.474 120.400 0.255 0.000 2.397 320 K HA 0.590 4.910 4.320 -0.000 0.000 0.253 320 K C -0.874 175.799 176.600 0.121 0.000 0.932 320 K CA -0.423 55.902 56.287 0.063 0.000 0.795 320 K CB 1.045 33.487 32.500 -0.096 0.000 1.159 320 K HN 0.840 nan 8.250 nan 0.000 0.424 321 R N 5.373 125.932 120.500 0.098 0.000 2.502 321 R HA 0.436 4.776 4.340 -0.000 0.000 0.300 321 R C -2.662 173.668 176.300 0.050 0.000 0.984 321 R CA -1.830 54.286 56.100 0.026 0.000 0.882 321 R CB 1.638 31.826 30.300 -0.187 0.000 1.180 321 R HN 0.405 nan 8.270 nan 0.000 0.444 322 P HA -0.026 nan 4.420 nan 0.000 0.271 322 P C -1.420 175.987 177.300 0.177 0.000 1.218 322 P CA -0.111 63.031 63.100 0.069 0.000 0.780 322 P CB 0.469 32.184 31.700 0.025 0.000 0.901 323 Y N 3.716 124.093 120.300 0.128 0.000 2.304 323 Y HA 0.350 4.900 4.550 0.000 0.000 0.328 323 Y C -0.231 175.717 175.900 0.081 0.000 1.123 323 Y CA -0.597 57.614 58.100 0.185 0.000 1.218 323 Y CB 0.743 39.339 38.460 0.227 0.000 1.207 323 Y HN 0.205 nan 8.280 nan 0.000 0.495 324 V N 6.256 125.756 119.914 -0.691 0.000 2.325 324 V HA 0.551 4.671 4.120 -0.000 0.000 0.280 324 V C -2.369 173.256 176.094 -0.783 0.000 1.016 324 V CA -1.813 60.148 62.300 -0.565 0.000 0.818 324 V CB -0.005 31.657 31.823 -0.268 0.000 1.019 324 V HN 0.746 nan 8.190 nan 0.000 0.434 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.885 63.100 -0.359 0.000 0.800 325 P CB 0.000 31.646 31.700 -0.090 0.000 0.726