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 3c22_1_C DATA FIRST_RESID 195 DATA SEQUENCE VSQGWKYFKG NFYYFSLIPK TWYSAEQFcV SRNSHLTSVT SESEQEFLYK DATA SEQUENCE TAGGLIYWIG LTKAGMEGDW SWVDDTPFNK VQSARFWIPG EPNNAGNNEH DATA SEQUENCE cGNIKAPSLQ AWNDAPcDKT FLFIcKRPYV P 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 V HA 0.000 nan 4.120 nan 0.000 0.244 195 V C 0.000 176.136 176.094 0.070 0.000 1.182 195 V CA 0.000 62.306 62.300 0.009 0.000 1.235 195 V CB 0.000 31.833 31.823 0.016 0.000 1.184 196 S N 3.808 119.590 115.700 0.137 0.000 2.543 196 S HA 0.815 5.283 4.470 -0.002 0.000 0.274 196 S C -1.360 173.459 174.600 0.365 0.000 1.149 196 S CA -0.979 57.383 58.200 0.271 0.000 0.866 196 S CB 2.497 65.894 63.200 0.330 0.000 1.111 196 S HN 0.675 nan 8.310 nan 0.000 0.457 197 Q N -0.151 119.859 119.800 0.350 0.000 2.814 197 Q HA 0.779 5.117 4.340 -0.002 0.000 0.283 197 Q C 0.619 176.817 176.000 0.330 0.000 1.071 197 Q CA -0.822 55.194 55.803 0.357 0.000 0.849 197 Q CB 1.558 30.415 28.738 0.198 0.000 1.437 197 Q HN 1.758 nan 8.270 nan 0.000 0.492 198 G N -0.434 108.513 108.800 0.244 0.000 2.176 198 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.232 198 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.232 198 G C -0.887 174.075 174.900 0.104 0.000 0.986 198 G CA -0.426 44.729 45.100 0.092 0.000 0.643 198 G HN 0.400 nan 8.290 nan 0.000 0.522 199 W N 1.413 122.846 121.300 0.222 0.000 2.216 199 W HA 0.629 5.288 4.660 -0.002 0.000 0.326 199 W C 0.771 177.546 176.519 0.428 0.000 1.319 199 W CA -0.188 57.350 57.345 0.322 0.000 1.213 199 W CB 0.632 30.178 29.460 0.143 0.000 1.171 199 W HN 0.009 nan 8.180 nan 0.000 0.557 200 K N 2.943 123.812 120.400 0.783 0.000 2.206 200 K HA 0.282 4.601 4.320 -0.002 0.000 0.264 200 K C -1.221 175.887 176.600 0.847 0.000 0.967 200 K CA -1.115 55.601 56.287 0.714 0.000 0.844 200 K CB 1.564 34.427 32.500 0.605 0.000 1.099 200 K HN 0.418 nan 8.250 nan 0.000 0.441 201 Y N 3.121 123.709 120.300 0.479 0.000 2.313 201 Y HA 0.398 4.947 4.550 -0.002 0.000 0.332 201 Y C -1.168 174.754 175.900 0.037 0.000 1.071 201 Y CA -0.487 57.675 58.100 0.104 0.000 1.169 201 Y CB 0.569 38.936 38.460 -0.155 0.000 1.192 201 Y HN 0.578 nan 8.280 nan 0.000 0.487 202 F N 6.389 125.793 119.950 -0.910 0.000 2.689 202 F HA 0.310 4.835 4.527 -0.002 0.000 0.332 202 F C -0.658 174.627 175.800 -0.858 0.000 1.209 202 F CA -1.241 56.191 58.000 -0.947 0.000 1.028 202 F CB 0.960 39.078 39.000 -1.469 0.000 1.291 202 F HN 0.617 nan 8.300 nan 0.000 0.500 203 K N 5.004 124.583 120.400 -1.369 0.000 3.490 203 K HA -0.198 4.120 4.320 -0.002 0.000 0.273 203 K C 0.846 177.083 176.600 -0.605 0.000 0.916 203 K CA 1.016 56.742 56.287 -0.936 0.000 0.718 203 K CB -1.517 30.344 32.500 -1.065 0.000 1.477 203 K HN 1.448 nan 8.250 nan 0.000 0.452 204 G N -0.453 107.948 108.800 -0.665 0.000 2.162 204 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.260 204 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.260 204 G C -0.178 174.601 174.900 -0.202 0.000 0.976 204 G CA 0.361 45.318 45.100 -0.237 0.000 0.655 204 G HN 0.495 nan 8.290 nan 0.000 0.533 205 N N -0.827 117.619 118.700 -0.424 0.000 2.262 205 N HA 0.674 5.413 4.740 -0.002 0.000 0.295 205 N C -1.081 174.229 175.510 -0.333 0.000 1.161 205 N CA -0.451 52.416 53.050 -0.305 0.000 0.767 205 N CB 1.439 39.711 38.487 -0.359 0.000 1.499 205 N HN 0.035 nan 8.380 nan 0.000 0.476 206 F N 0.997 120.945 119.950 -0.003 0.000 2.425 206 F HA 0.456 4.982 4.527 -0.002 0.000 0.331 206 F C -0.399 175.577 175.800 0.293 0.000 1.085 206 F CA -0.523 57.656 58.000 0.298 0.000 1.028 206 F CB 1.095 40.292 39.000 0.328 0.000 1.177 206 F HN 0.312 nan 8.300 nan 0.000 0.487 207 Y N 1.457 122.286 120.300 0.882 0.000 2.442 207 Y HA 0.337 4.886 4.550 -0.002 0.000 0.344 207 Y C -1.244 174.893 175.900 0.396 0.000 0.976 207 Y CA -1.239 57.220 58.100 0.599 0.000 1.040 207 Y CB 1.612 40.387 38.460 0.525 0.000 1.228 207 Y HN 0.442 nan 8.280 nan 0.000 0.451 208 Y N 3.671 123.893 120.300 -0.130 0.000 2.334 208 Y HA 0.573 5.122 4.550 -0.002 0.000 0.336 208 Y C -1.734 173.966 175.900 -0.334 0.000 0.960 208 Y CA -1.470 56.287 58.100 -0.571 0.000 1.164 208 Y CB 0.497 38.107 38.460 -1.418 0.000 1.155 208 Y HN 0.500 nan 8.280 nan 0.000 0.478 209 F N 4.861 124.468 119.950 -0.571 0.000 2.334 209 F HA 0.292 4.817 4.527 -0.003 0.000 0.367 209 F C 0.653 176.109 175.800 -0.573 0.000 1.115 209 F CA -0.681 57.051 58.000 -0.447 0.000 1.116 209 F CB 0.919 39.659 39.000 -0.432 0.000 1.230 209 F HN 0.517 nan 8.300 nan 0.000 0.484 210 S N 3.664 119.100 115.700 -0.440 0.000 2.576 210 S HA 0.243 4.712 4.470 -0.002 0.000 0.272 210 S C 0.668 175.077 174.600 -0.318 0.000 1.352 210 S CA -0.465 57.359 58.200 -0.627 0.000 1.021 210 S CB 0.782 63.111 63.200 -1.451 0.000 0.887 210 S HN 0.700 nan 8.310 nan 0.000 0.542 211 L N 1.162 122.222 121.223 -0.273 0.000 2.638 211 L HA 0.407 4.746 4.340 -0.002 0.000 0.232 211 L C 0.408 177.197 176.870 -0.135 0.000 1.099 211 L CA -0.086 54.657 54.840 -0.160 0.000 0.883 211 L CB -0.104 41.887 42.059 -0.114 0.000 1.136 211 L HN 0.724 nan 8.230 nan 0.000 0.492 212 I N -1.940 118.537 120.570 -0.154 0.000 2.441 212 I HA 0.540 4.709 4.170 -0.002 0.000 0.295 212 I C -2.752 173.361 176.117 -0.008 0.000 0.994 212 I CA -2.394 58.865 61.300 -0.068 0.000 1.144 212 I CB 2.011 39.995 38.000 -0.026 0.000 1.314 212 I HN -0.238 nan 8.210 nan 0.000 0.445 213 P HA 0.458 nan 4.420 nan 0.000 0.288 213 P C -1.326 176.101 177.300 0.212 0.000 1.267 213 P CA -0.396 62.784 63.100 0.134 0.000 0.815 213 P CB 1.637 33.353 31.700 0.026 0.000 0.989 214 K N 0.075 120.685 120.400 0.351 0.000 2.509 214 K HA 0.458 4.776 4.320 -0.002 0.000 0.266 214 K C 0.132 176.971 176.600 0.398 0.000 0.987 214 K CA -0.706 55.737 56.287 0.259 0.000 0.868 214 K CB 1.644 34.205 32.500 0.102 0.000 1.421 214 K HN 0.447 nan 8.250 nan 0.000 0.444 215 T N -2.384 112.343 114.554 0.287 0.000 2.748 215 T HA -0.021 4.328 4.350 -0.002 0.000 0.304 215 T C 0.963 175.760 174.700 0.161 0.000 1.041 215 T CA -0.242 62.079 62.100 0.369 0.000 1.033 215 T CB 0.429 69.434 68.868 0.229 0.000 0.995 215 T HN 0.779 nan 8.240 nan 0.000 0.536 216 W N 0.493 121.552 121.300 -0.403 0.000 2.335 216 W HA -0.178 4.480 4.660 -0.003 0.000 0.311 216 W C 2.137 178.442 176.519 -0.357 0.000 1.213 216 W CA 1.298 58.079 57.345 -0.941 0.000 1.274 216 W CB -0.506 28.230 29.460 -1.205 0.000 1.148 216 W HN 0.842 nan 8.180 nan 0.000 0.498 217 Y N 0.479 120.810 120.300 0.052 0.000 2.314 217 Y HA -0.115 4.434 4.550 -0.003 0.000 0.293 217 Y C 2.587 178.396 175.900 -0.151 0.000 1.129 217 Y CA 2.117 60.212 58.100 -0.008 0.000 1.201 217 Y CB -0.677 37.879 38.460 0.161 0.000 0.999 217 Y HN -0.179 nan 8.280 nan 0.000 0.541 218 S N 0.009 115.629 115.700 -0.133 0.000 2.383 218 S HA -0.145 4.324 4.470 -0.002 0.000 0.227 218 S C 2.276 176.650 174.600 -0.376 0.000 1.026 218 S CA 0.840 58.923 58.200 -0.196 0.000 0.981 218 S CB -0.641 62.538 63.200 -0.035 0.000 0.818 218 S HN 0.600 nan 8.310 nan 0.000 0.472 219 A N 1.716 124.216 122.820 -0.533 0.000 1.883 219 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 219 A C 2.043 179.136 177.584 -0.819 0.000 1.186 219 A CA 2.047 53.450 52.037 -1.055 0.000 0.624 219 A CB -0.761 17.655 19.000 -0.972 0.000 0.822 219 A HN 0.472 nan 8.150 nan 0.000 0.444 220 E N -0.314 119.408 120.200 -0.796 0.000 2.085 220 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 220 E C 2.140 178.438 176.600 -0.503 0.000 0.994 220 E CA 1.685 57.681 56.400 -0.675 0.000 0.801 220 E CB -0.290 28.888 29.700 -0.871 0.000 0.743 220 E HN 0.539 nan 8.360 nan 0.000 0.453 221 Q N -0.606 118.836 119.800 -0.598 0.000 2.096 221 Q HA -0.165 4.173 4.340 -0.002 0.000 0.204 221 Q C 2.164 178.027 176.000 -0.228 0.000 0.982 221 Q CA 1.464 57.020 55.803 -0.410 0.000 0.850 221 Q CB -0.543 27.962 28.738 -0.389 0.000 0.901 221 Q HN 0.433 nan 8.270 nan 0.000 0.422 222 F N 0.502 120.244 119.950 -0.347 0.000 2.102 222 F HA -0.255 4.271 4.527 -0.002 0.000 0.298 222 F C 2.360 178.054 175.800 -0.177 0.000 1.105 222 F CA 1.371 59.234 58.000 -0.228 0.000 1.239 222 F CB -0.279 38.582 39.000 -0.233 0.000 0.991 222 F HN 0.060 nan 8.300 nan 0.000 0.474 223 c N -0.474 118.116 118.600 -0.017 0.000 2.429 223 c HA -0.144 4.424 4.570 -0.002 0.000 0.277 223 c C 2.813 176.798 174.090 -0.174 0.000 1.262 223 c CA 0.939 57.256 56.329 -0.020 0.000 1.733 223 c CB -1.279 41.252 42.510 0.035 0.000 2.010 223 c HN 0.417 nan 8.230 nan 0.000 0.483 224 V N 2.134 121.911 119.914 -0.228 0.000 2.324 224 V HA -0.233 3.886 4.120 -0.002 0.000 0.250 224 V C 2.676 178.629 176.094 -0.235 0.000 1.060 224 V CA 2.597 64.746 62.300 -0.251 0.000 1.042 224 V CB -0.956 30.745 31.823 -0.202 0.000 0.650 224 V HN 0.792 nan 8.190 nan 0.000 0.450 225 S N 0.365 115.906 115.700 -0.266 0.000 2.474 225 S HA -0.126 4.343 4.470 -0.002 0.000 0.235 225 S C 1.519 175.941 174.600 -0.295 0.000 0.997 225 S CA 0.680 58.715 58.200 -0.275 0.000 0.949 225 S CB -0.202 62.808 63.200 -0.317 0.000 0.766 225 S HN 0.560 nan 8.310 nan 0.000 0.517 226 R N 1.374 121.686 120.500 -0.314 0.000 2.609 226 R HA 0.319 4.658 4.340 -0.002 0.000 0.326 226 R C 0.051 176.239 176.300 -0.186 0.000 1.090 226 R CA 0.031 55.999 56.100 -0.219 0.000 1.072 226 R CB -1.515 28.713 30.300 -0.120 0.000 1.330 226 R HN 0.456 nan 8.270 nan 0.000 0.572 227 N N 1.092 119.667 118.700 -0.208 0.000 2.740 227 N HA -0.196 4.543 4.740 -0.002 0.000 0.248 227 N C -1.005 174.371 175.510 -0.224 0.000 1.062 227 N CA 0.948 53.868 53.050 -0.216 0.000 0.704 227 N CB -0.768 37.594 38.487 -0.208 0.000 0.968 227 N HN 0.559 nan 8.380 nan 0.000 0.547 228 S N -1.842 113.724 115.700 -0.224 0.000 2.776 228 S HA 0.717 5.186 4.470 -0.002 0.000 0.292 228 S C -0.994 173.421 174.600 -0.307 0.000 1.187 228 S CA -0.928 57.178 58.200 -0.156 0.000 0.834 228 S CB 2.455 65.735 63.200 0.133 0.000 1.199 228 S HN 0.208 nan 8.310 nan 0.000 0.514 229 H N -0.550 118.546 119.070 0.044 0.000 2.928 229 H HA 0.481 5.036 4.556 -0.002 0.000 0.371 229 H C -0.719 174.629 175.328 0.033 0.000 1.186 229 H CA -0.712 55.341 56.048 0.008 0.000 1.134 229 H CB 1.333 31.108 29.762 0.023 0.000 1.824 229 H HN 0.566 nan 8.280 nan 0.000 0.554 230 L N 1.315 122.602 121.223 0.106 0.000 2.559 230 L HA -0.055 4.284 4.340 -0.002 0.000 0.282 230 L C 1.263 178.229 176.870 0.160 0.000 1.232 230 L CA 0.642 55.534 54.840 0.086 0.000 0.885 230 L CB 0.141 42.144 42.059 -0.093 0.000 1.131 230 L HN 0.505 nan 8.230 nan 0.000 0.498 231 T N 2.398 117.045 114.554 0.154 0.000 2.916 231 T HA 0.148 4.497 4.350 -0.002 0.000 0.303 231 T C 0.440 175.134 174.700 -0.010 0.000 1.025 231 T CA -0.626 61.536 62.100 0.102 0.000 1.142 231 T CB 0.349 69.319 68.868 0.170 0.000 0.947 231 T HN 0.757 nan 8.240 nan 0.000 0.544 232 S N 3.142 118.686 115.700 -0.259 0.000 2.645 232 S HA 0.663 5.132 4.470 -0.002 0.000 0.266 232 S C -0.565 173.545 174.600 -0.817 0.000 1.258 232 S CA -0.833 56.738 58.200 -1.049 0.000 0.990 232 S CB 1.278 63.812 63.200 -1.109 0.000 0.967 232 S HN 0.567 nan 8.310 nan 0.000 0.556 233 V N 1.373 120.615 119.914 -1.120 0.000 2.532 233 V HA 0.509 4.628 4.120 -0.002 0.000 0.294 233 V C 0.248 176.304 176.094 -0.063 0.000 1.036 233 V CA -0.184 61.951 62.300 -0.275 0.000 0.876 233 V CB 1.353 33.233 31.823 0.096 0.000 1.012 233 V HN 1.197 nan 8.190 nan 0.000 0.432 234 T N -1.016 113.527 114.554 -0.018 0.000 3.337 234 T HA 0.409 4.758 4.350 -0.002 0.000 0.299 234 T C 0.124 174.926 174.700 0.171 0.000 0.998 234 T CA 0.278 62.447 62.100 0.114 0.000 0.948 234 T CB 0.228 69.110 68.868 0.023 0.000 1.170 234 T HN 0.899 nan 8.240 nan 0.000 0.508 235 S N -0.639 115.161 115.700 0.166 0.000 2.565 235 S HA 0.466 4.935 4.470 -0.002 0.000 0.269 235 S C 0.550 175.275 174.600 0.208 0.000 1.153 235 S CA -0.564 57.765 58.200 0.214 0.000 0.835 235 S CB 1.968 65.255 63.200 0.145 0.000 1.122 235 S HN 0.145 nan 8.310 nan 0.000 0.462 236 E N 1.372 121.763 120.200 0.317 0.000 2.085 236 E HA -0.190 4.158 4.350 -0.002 0.000 0.194 236 E C 1.868 178.538 176.600 0.117 0.000 0.994 236 E CA 2.041 58.607 56.400 0.277 0.000 0.801 236 E CB -0.319 29.538 29.700 0.260 0.000 0.743 236 E HN 0.779 nan 8.360 nan 0.000 0.453 237 S N 0.137 115.919 115.700 0.136 0.000 2.382 237 S HA -0.242 4.227 4.470 -0.002 0.000 0.228 237 S C 2.041 176.688 174.600 0.079 0.000 1.027 237 S CA 1.463 59.757 58.200 0.157 0.000 0.991 237 S CB -0.285 63.069 63.200 0.257 0.000 0.823 237 S HN 0.429 nan 8.310 nan 0.000 0.469 238 E N 0.901 121.162 120.200 0.101 0.000 2.072 238 E HA -0.207 4.141 4.350 -0.002 0.000 0.190 238 E C 2.315 178.825 176.600 -0.149 0.000 0.982 238 E CA 1.055 57.444 56.400 -0.019 0.000 0.803 238 E CB -0.273 29.491 29.700 0.106 0.000 0.755 238 E HN 0.605 nan 8.360 nan 0.000 0.453 239 Q N 1.072 120.760 119.800 -0.186 0.000 2.077 239 Q HA -0.244 4.094 4.340 -0.002 0.000 0.206 239 Q C 1.756 177.692 176.000 -0.106 0.000 0.989 239 Q CA 2.353 58.021 55.803 -0.225 0.000 0.853 239 Q CB -0.030 28.345 28.738 -0.605 0.000 0.907 239 Q HN 0.360 nan 8.270 nan 0.000 0.418 240 E N -0.916 119.201 120.200 -0.138 0.000 2.051 240 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 240 E C 1.745 178.002 176.600 -0.572 0.000 0.991 240 E CA 1.027 57.211 56.400 -0.360 0.000 0.799 240 E CB -0.336 29.256 29.700 -0.180 0.000 0.748 240 E HN 0.432 nan 8.360 nan 0.000 0.449 241 F N 1.664 121.220 119.950 -0.656 0.000 2.091 241 F HA -0.230 4.295 4.527 -0.003 0.000 0.299 241 F C 1.872 177.316 175.800 -0.593 0.000 1.103 241 F CA 1.422 58.939 58.000 -0.805 0.000 1.228 241 F CB -0.170 37.913 39.000 -1.529 0.000 0.984 241 F HN -0.081 nan 8.300 nan 0.000 0.477 242 L N -0.632 120.290 121.223 -0.502 0.000 2.027 242 L HA -0.224 4.115 4.340 -0.002 0.000 0.206 242 L C 2.633 179.355 176.870 -0.246 0.000 1.074 242 L CA 1.747 56.384 54.840 -0.339 0.000 0.745 242 L CB -1.281 40.704 42.059 -0.122 0.000 0.898 242 L HN 0.422 nan 8.230 nan 0.000 0.433 243 Y N 0.292 120.478 120.300 -0.191 0.000 2.242 243 Y HA -0.110 4.439 4.550 -0.001 0.000 0.291 243 Y C 2.277 178.067 175.900 -0.183 0.000 1.137 243 Y CA 0.729 58.754 58.100 -0.126 0.000 1.181 243 Y CB -0.768 37.649 38.460 -0.073 0.000 0.989 243 Y HN -0.061 nan 8.280 nan 0.000 0.527 244 K N 0.141 120.089 120.400 -0.753 0.000 2.057 244 K HA -0.097 4.221 4.320 -0.002 0.000 0.207 244 K C 2.008 178.332 176.600 -0.459 0.000 1.049 244 K CA 1.990 57.939 56.287 -0.563 0.000 0.931 244 K CB -0.356 31.770 32.500 -0.624 0.000 0.714 244 K HN 0.353 nan 8.250 nan 0.000 0.440 245 T N 0.998 115.146 114.554 -0.676 0.000 2.867 245 T HA -0.078 4.270 4.350 -0.002 0.000 0.268 245 T C 1.947 176.252 174.700 -0.658 0.000 1.057 245 T CA 1.128 62.724 62.100 -0.840 0.000 1.136 245 T CB -0.175 67.807 68.868 -1.476 0.000 0.874 245 T HN 0.297 nan 8.240 nan 0.000 0.466 246 A N 0.919 123.505 122.820 -0.389 0.000 2.024 246 A HA 0.291 4.610 4.320 -0.002 0.000 0.220 246 A C 2.099 179.715 177.584 0.054 0.000 1.164 246 A CA 1.361 53.338 52.037 -0.100 0.000 0.643 246 A CB -1.260 17.787 19.000 0.079 0.000 0.806 246 A HN 0.836 nan 8.150 nan 0.000 0.451 247 G N -2.199 106.576 108.800 -0.040 0.000 2.249 247 G HA2 0.131 4.089 3.960 -0.002 0.000 0.273 247 G HA3 0.131 4.089 3.960 -0.002 0.000 0.273 247 G C 1.479 176.403 174.900 0.040 0.000 1.036 247 G CA 0.956 46.046 45.100 -0.017 0.000 0.824 247 G HN 2.132 nan 8.290 nan 0.000 0.504 248 G N -2.130 106.718 108.800 0.080 0.000 2.159 248 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.256 248 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.256 248 G C 0.428 175.363 174.900 0.058 0.000 0.977 248 G CA 0.620 45.757 45.100 0.062 0.000 0.652 248 G HN 1.333 nan 8.290 nan 0.000 0.531 249 L N 0.453 121.733 121.223 0.095 0.000 2.360 249 L HA 0.624 4.963 4.340 -0.002 0.000 0.271 249 L C 0.956 177.854 176.870 0.047 0.000 1.057 249 L CA -1.142 53.718 54.840 0.033 0.000 0.803 249 L CB 1.282 43.323 42.059 -0.030 0.000 1.207 249 L HN -0.003 nan 8.230 nan 0.000 0.445 250 I N 1.421 121.930 120.570 -0.101 0.000 2.342 250 I HA 0.239 4.408 4.170 -0.002 0.000 0.291 250 I C -1.023 174.920 176.117 -0.290 0.000 1.010 250 I CA -0.215 60.994 61.300 -0.151 0.000 1.308 250 I CB 0.563 38.419 38.000 -0.241 0.000 1.400 250 I HN 0.378 nan 8.210 nan 0.000 0.488 251 Y N 3.834 124.051 120.300 -0.139 0.000 2.391 251 Y HA 0.290 4.839 4.550 -0.003 0.000 0.341 251 Y C -0.376 175.525 175.900 0.001 0.000 0.965 251 Y CA -0.707 57.369 58.100 -0.041 0.000 1.067 251 Y CB 1.426 39.903 38.460 0.029 0.000 1.199 251 Y HN 0.501 nan 8.280 nan 0.000 0.450 252 W N 5.707 127.158 121.300 0.252 0.000 2.231 252 W HA 0.322 4.980 4.660 -0.002 0.000 0.341 252 W C 0.247 176.910 176.519 0.240 0.000 1.298 252 W CA -0.232 57.275 57.345 0.270 0.000 1.266 252 W CB 0.360 30.026 29.460 0.344 0.000 1.172 252 W HN 0.369 nan 8.180 nan 0.000 0.568 253 I N -0.509 120.387 120.570 0.542 0.000 3.436 253 I HA 0.733 4.901 4.170 -0.002 0.000 0.300 253 I C 1.140 177.552 176.117 0.492 0.000 1.131 253 I CA -1.248 60.267 61.300 0.359 0.000 1.001 253 I CB 1.214 39.324 38.000 0.182 0.000 1.305 253 I HN 0.487 nan 8.210 nan 0.000 0.494 254 G N 1.772 110.862 108.800 0.482 0.000 3.094 254 G HA2 0.198 4.157 3.960 -0.002 0.000 0.208 254 G HA3 0.198 4.157 3.960 -0.002 0.000 0.208 254 G C 0.355 175.713 174.900 0.763 0.000 1.189 254 G CA -0.107 45.368 45.100 0.625 0.000 0.856 254 G HN 0.376 nan 8.290 nan 0.000 0.510 255 L N 0.937 122.462 121.223 0.502 0.000 2.290 255 L HA 0.500 4.839 4.340 -0.002 0.000 0.284 255 L C 0.211 177.157 176.870 0.126 0.000 1.078 255 L CA -0.038 54.819 54.840 0.027 0.000 0.815 255 L CB 1.652 43.538 42.059 -0.288 0.000 1.162 255 L HN 0.035 nan 8.230 nan 0.000 0.435 256 T N 3.102 117.656 114.554 -0.000 0.000 2.885 256 T HA 0.289 4.638 4.350 -0.002 0.000 0.322 256 T C -0.909 173.502 174.700 -0.482 0.000 1.387 256 T CA -0.823 61.064 62.100 -0.356 0.000 1.041 256 T CB 1.368 69.714 68.868 -0.870 0.000 1.287 256 T HN 0.438 nan 8.240 nan 0.000 0.491 257 K N 1.693 121.623 120.400 -0.784 0.000 2.270 257 K HA 0.710 5.029 4.320 -0.002 0.000 0.276 257 K C -0.272 176.033 176.600 -0.490 0.000 1.023 257 K CA -0.458 55.341 56.287 -0.814 0.000 0.955 257 K CB 1.147 33.101 32.500 -0.909 0.000 0.975 257 K HN 0.674 nan 8.250 nan 0.000 0.471 258 A N 1.307 123.893 122.820 -0.389 0.000 2.583 258 A HA 0.815 5.134 4.320 -0.002 0.000 0.289 258 A C -0.449 177.013 177.584 -0.204 0.000 1.151 258 A CA -0.198 51.689 52.037 -0.250 0.000 0.695 258 A CB 1.322 20.223 19.000 -0.165 0.000 1.290 258 A HN 0.829 nan 8.150 nan 0.000 0.419 259 G N -0.978 107.735 108.800 -0.145 0.000 2.846 259 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.660 259 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.660 259 G C 0.604 175.426 174.900 -0.131 0.000 1.464 259 G CA 0.235 45.267 45.100 -0.113 0.000 0.891 259 G HN 1.169 nan 8.290 nan 0.000 0.552 260 M N 0.673 120.214 119.600 -0.100 0.000 2.267 260 M HA -0.087 4.392 4.480 -0.002 0.000 0.263 260 M C 2.519 178.751 176.300 -0.113 0.000 1.063 260 M CA 2.323 57.564 55.300 -0.099 0.000 1.090 260 M CB -0.218 32.340 32.600 -0.069 0.000 1.392 260 M HN 0.790 nan 8.290 nan 0.000 0.422 261 E N -0.200 119.934 120.200 -0.110 0.000 2.385 261 E HA 0.013 4.362 4.350 -0.002 0.000 0.194 261 E C 1.105 177.600 176.600 -0.174 0.000 1.013 261 E CA 1.005 57.337 56.400 -0.113 0.000 0.866 261 E CB -0.408 29.246 29.700 -0.076 0.000 0.832 261 E HN 0.472 nan 8.360 nan 0.000 0.500 262 G N 2.329 110.990 108.800 -0.232 0.000 2.323 262 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.292 262 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.292 262 G C -0.742 173.921 174.900 -0.394 0.000 1.040 262 G CA 0.429 45.314 45.100 -0.359 0.000 0.942 262 G HN 0.287 nan 8.290 nan 0.000 0.506 263 D N -0.352 119.881 120.400 -0.278 0.000 2.312 263 D HA 0.297 4.935 4.640 -0.002 0.000 0.252 263 D C 1.038 177.123 176.300 -0.357 0.000 1.150 263 D CA -0.263 53.606 54.000 -0.217 0.000 0.870 263 D CB 0.411 41.173 40.800 -0.063 0.000 1.153 263 D HN 0.344 nan 8.370 nan 0.000 0.457 264 W N 1.979 123.032 121.300 -0.411 0.000 2.377 264 W HA 0.037 4.696 4.660 -0.001 0.000 0.341 264 W C 1.215 177.139 176.519 -0.991 0.000 1.240 264 W CA 0.150 57.035 57.345 -0.767 0.000 1.311 264 W CB 0.238 29.114 29.460 -0.973 0.000 1.175 264 W HN 0.234 nan 8.180 nan 0.000 0.571 265 S N 1.377 116.740 115.700 -0.561 0.000 2.638 265 S HA 0.656 5.124 4.470 -0.002 0.000 0.274 265 S C -1.623 172.824 174.600 -0.255 0.000 1.157 265 S CA -1.384 56.628 58.200 -0.313 0.000 0.826 265 S CB 1.108 64.242 63.200 -0.111 0.000 1.139 265 S HN 0.440 nan 8.310 nan 0.000 0.474 266 W N 0.708 122.135 121.300 0.211 0.000 2.433 266 W HA 0.569 5.227 4.660 -0.003 0.000 0.315 266 W C 1.305 177.905 176.519 0.135 0.000 1.087 266 W CA -0.864 56.600 57.345 0.199 0.000 1.205 266 W CB 1.768 31.351 29.460 0.205 0.000 1.288 266 W HN 0.607 nan 8.180 nan 0.000 0.504 267 V N 3.134 123.315 119.914 0.445 0.000 2.720 267 V HA -0.260 3.859 4.120 -0.002 0.000 0.256 267 V C 1.664 177.730 176.094 -0.047 0.000 1.082 267 V CA 2.576 65.035 62.300 0.265 0.000 1.101 267 V CB -0.382 31.686 31.823 0.408 0.000 0.693 267 V HN 0.716 nan 8.190 nan 0.000 0.479 268 D N -1.769 118.586 120.400 -0.074 0.000 2.349 268 D HA -0.047 4.592 4.640 -0.002 0.000 0.224 268 D C 0.761 177.010 176.300 -0.086 0.000 1.029 268 D CA 0.793 54.588 54.000 -0.342 0.000 0.879 268 D CB -0.239 40.479 40.800 -0.137 0.000 0.906 268 D HN 0.526 nan 8.370 nan 0.000 0.528 269 D N -1.264 119.173 120.400 0.063 0.000 3.006 269 D HA -0.143 4.495 4.640 -0.002 0.000 0.205 269 D C -0.574 175.827 176.300 0.169 0.000 1.075 269 D CA 1.049 55.119 54.000 0.116 0.000 1.000 269 D CB -2.208 38.628 40.800 0.061 0.000 1.097 269 D HN 0.286 nan 8.370 nan 0.000 0.426 270 T N 2.465 117.138 114.554 0.198 0.000 2.871 270 T HA 0.230 4.578 4.350 -0.002 0.000 0.296 270 T C -2.193 172.740 174.700 0.390 0.000 0.998 270 T CA -0.430 61.799 62.100 0.214 0.000 1.162 270 T CB 0.874 69.779 68.868 0.062 0.000 0.947 270 T HN -0.041 nan 8.240 nan 0.000 0.536 271 P HA 0.079 nan 4.420 nan 0.000 0.264 271 P C -0.561 177.023 177.300 0.472 0.000 1.183 271 P CA -0.219 63.073 63.100 0.319 0.000 0.763 271 P CB 0.230 32.054 31.700 0.208 0.000 0.807 272 F N 3.628 123.758 119.950 0.299 0.000 2.420 272 F HA 0.262 4.787 4.527 -0.003 0.000 0.352 272 F C 0.645 176.600 175.800 0.258 0.000 1.108 272 F CA -0.389 57.777 58.000 0.277 0.000 1.162 272 F CB 0.443 39.462 39.000 0.033 0.000 1.118 272 F HN 0.169 nan 8.300 nan 0.000 0.510 273 N N 6.463 125.034 118.700 -0.215 0.000 2.589 273 N HA 0.067 4.806 4.740 -0.002 0.000 0.232 273 N C 0.732 176.099 175.510 -0.237 0.000 1.015 273 N CA -0.049 52.945 53.050 -0.094 0.000 0.931 273 N CB 1.022 39.508 38.487 -0.001 0.000 1.150 273 N HN 0.865 nan 8.380 nan 0.000 0.512 274 K N 2.542 122.968 120.400 0.043 0.000 2.097 274 K HA -0.046 4.273 4.320 -0.002 0.000 0.205 274 K C 1.224 177.899 176.600 0.124 0.000 1.050 274 K CA 1.034 57.455 56.287 0.222 0.000 0.938 274 K CB 0.234 32.958 32.500 0.373 0.000 0.718 274 K HN 0.272 nan 8.250 nan 0.000 0.442 275 V N 1.528 121.484 119.914 0.070 0.000 2.261 275 V HA -0.245 3.873 4.120 -0.002 0.000 0.246 275 V C 2.380 178.458 176.094 -0.026 0.000 1.047 275 V CA 1.715 64.034 62.300 0.033 0.000 1.015 275 V CB -0.417 31.421 31.823 0.025 0.000 0.642 275 V HN 0.432 nan 8.190 nan 0.000 0.446 276 Q N 0.169 119.937 119.800 -0.052 0.000 2.297 276 Q HA -0.061 4.278 4.340 -0.002 0.000 0.204 276 Q C 2.397 178.246 176.000 -0.252 0.000 0.962 276 Q CA 1.515 57.244 55.803 -0.124 0.000 0.879 276 Q CB -0.289 28.419 28.738 -0.050 0.000 0.947 276 Q HN 0.820 nan 8.270 nan 0.000 0.462 277 S N -0.564 115.055 115.700 -0.135 0.000 2.528 277 S HA 0.183 4.651 4.470 -0.002 0.000 0.219 277 S C 1.974 176.499 174.600 -0.125 0.000 0.985 277 S CA 0.427 58.571 58.200 -0.094 0.000 0.914 277 S CB 0.111 63.379 63.200 0.112 0.000 0.776 277 S HN 0.281 nan 8.310 nan 0.000 0.526 278 A N 3.592 126.397 122.820 -0.026 0.000 1.908 278 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 278 A C 2.289 179.843 177.584 -0.050 0.000 1.181 278 A CA 1.624 53.721 52.037 0.101 0.000 0.627 278 A CB -0.768 18.256 19.000 0.040 0.000 0.818 278 A HN 0.794 nan 8.150 nan 0.000 0.445 279 R N -2.066 118.244 120.500 -0.317 0.000 2.285 279 R HA 0.002 4.341 4.340 -0.002 0.000 0.213 279 R C 0.808 176.868 176.300 -0.399 0.000 1.068 279 R CA 1.502 57.376 56.100 -0.377 0.000 1.004 279 R CB -0.478 29.539 30.300 -0.471 0.000 0.873 279 R HN 0.385 nan 8.270 nan 0.000 0.467 280 F N -0.923 118.734 119.950 -0.488 0.000 2.746 280 F HA 0.314 4.840 4.527 -0.002 0.000 0.297 280 F C 0.155 175.314 175.800 -1.067 0.000 1.113 280 F CA -1.525 55.894 58.000 -0.969 0.000 1.367 280 F CB -0.227 37.757 39.000 -1.693 0.000 1.111 280 F HN -0.065 nan 8.300 nan 0.000 0.590 281 W N 0.945 122.007 121.300 -0.396 0.000 2.251 281 W HA 0.421 5.078 4.660 -0.005 0.000 0.329 281 W C 0.302 176.759 176.519 -0.103 0.000 1.234 281 W CA -0.739 56.525 57.345 -0.136 0.000 1.228 281 W CB 0.313 29.758 29.460 -0.025 0.000 1.135 281 W HN -0.294 nan 8.180 nan 0.000 0.576 282 I N 4.926 125.641 120.570 0.242 0.000 2.775 282 I HA -0.052 4.116 4.170 -0.002 0.000 0.290 282 I C -1.667 174.516 176.117 0.110 0.000 1.203 282 I CA -1.417 59.956 61.300 0.122 0.000 1.433 282 I CB 0.063 38.133 38.000 0.117 0.000 1.354 282 I HN -0.006 nan 8.210 nan 0.000 0.579 283 P HA -0.043 nan 4.420 nan 0.000 0.261 283 P C 0.761 178.070 177.300 0.014 0.000 1.173 283 P CA 0.964 64.078 63.100 0.024 0.000 0.760 283 P CB 0.481 32.184 31.700 0.005 0.000 0.783 284 G N 1.325 110.118 108.800 -0.012 0.000 2.225 284 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.254 284 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.254 284 G C 0.086 174.951 174.900 -0.058 0.000 0.988 284 G CA -0.232 44.851 45.100 -0.029 0.000 0.625 284 G HN 0.522 nan 8.290 nan 0.000 0.527 285 E N 1.465 121.631 120.200 -0.056 0.000 2.222 285 E HA 0.498 4.846 4.350 -0.002 0.000 0.272 285 E C -2.435 173.829 176.600 -0.561 0.000 0.982 285 E CA -1.999 54.313 56.400 -0.147 0.000 0.842 285 E CB 1.594 31.360 29.700 0.110 0.000 1.144 285 E HN 0.248 nan 8.360 nan 0.000 0.397 286 P HA 0.091 nan 4.420 nan 0.000 0.281 286 P C 0.096 177.259 177.300 -0.228 0.000 1.252 286 P CA -0.184 62.534 63.100 -0.636 0.000 0.778 286 P CB 0.582 31.780 31.700 -0.838 0.000 0.895 287 N N 2.329 120.981 118.700 -0.080 0.000 2.205 287 N HA -0.073 4.665 4.740 -0.002 0.000 0.201 287 N C 0.371 175.890 175.510 0.015 0.000 1.128 287 N CA -0.228 52.805 53.050 -0.028 0.000 0.867 287 N CB -0.907 37.572 38.487 -0.014 0.000 0.996 287 N HN 0.215 nan 8.380 nan 0.000 0.503 288 N N 0.556 119.288 118.700 0.053 0.000 2.705 288 N HA -0.210 4.529 4.740 -0.002 0.000 0.255 288 N C -0.645 174.884 175.510 0.031 0.000 1.008 288 N CA 0.734 53.821 53.050 0.062 0.000 0.742 288 N CB -1.468 37.061 38.487 0.070 0.000 0.906 288 N HN 0.615 nan 8.380 nan 0.000 0.541 289 A N 0.375 123.215 122.820 0.034 0.000 2.546 289 A HA 0.476 4.795 4.320 -0.002 0.000 0.243 289 A C 1.776 179.367 177.584 0.012 0.000 1.063 289 A CA 0.755 52.807 52.037 0.025 0.000 0.757 289 A CB -0.341 18.682 19.000 0.037 0.000 0.991 289 A HN 1.584 nan 8.150 nan 0.000 0.503 290 G N 2.321 111.127 108.800 0.010 0.000 2.187 290 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.261 290 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.261 290 G C 0.430 175.330 174.900 -0.001 0.000 1.000 290 G CA 0.594 45.697 45.100 0.005 0.000 0.718 290 G HN 1.520 nan 8.290 nan 0.000 0.519 291 N N -0.902 117.800 118.700 0.004 0.000 2.721 291 N HA -0.195 4.544 4.740 -0.002 0.000 0.249 291 N C 0.387 175.891 175.510 -0.010 0.000 1.072 291 N CA 1.440 54.503 53.050 0.022 0.000 0.710 291 N CB -1.241 37.267 38.487 0.035 0.000 0.993 291 N HN 0.873 nan 8.380 nan 0.000 0.547 292 N N -0.030 118.586 118.700 -0.140 0.000 2.232 292 N HA 0.016 4.755 4.740 -0.002 0.000 0.240 292 N C -1.100 174.065 175.510 -0.574 0.000 1.307 292 N CA -0.048 52.795 53.050 -0.345 0.000 0.859 292 N CB 0.617 39.027 38.487 -0.128 0.000 1.260 292 N HN 0.212 nan 8.380 nan 0.000 0.501 293 E N 0.555 120.495 120.200 -0.434 0.000 2.079 293 E HA 0.116 4.465 4.350 -0.002 0.000 0.252 293 E C -0.633 175.926 176.600 -0.067 0.000 0.992 293 E CA -0.186 56.125 56.400 -0.149 0.000 0.829 293 E CB 0.461 30.212 29.700 0.085 0.000 1.158 293 E HN 0.459 nan 8.360 nan 0.000 0.435 294 H N -0.294 118.794 119.070 0.030 0.000 2.672 294 H HA 0.229 4.783 4.556 -0.002 0.000 0.277 294 H C -0.024 175.140 175.328 -0.273 0.000 1.074 294 H CA -0.527 55.392 56.048 -0.214 0.000 1.173 294 H CB 0.576 30.164 29.762 -0.290 0.000 1.558 294 H HN 0.288 nan 8.280 nan 0.000 0.539 295 c N 0.200 118.849 118.600 0.083 0.000 2.848 295 c HA 0.806 5.375 4.570 -0.002 0.000 0.317 295 c C 0.764 175.143 174.090 0.481 0.000 1.260 295 c CA -0.772 55.528 56.329 -0.048 0.000 1.656 295 c CB 1.603 43.653 42.510 -0.767 0.000 2.174 295 c HN 0.578 nan 8.230 nan 0.000 0.479 296 G N 1.331 110.389 108.800 0.431 0.000 2.571 296 G HA2 0.693 4.651 3.960 -0.002 0.000 0.304 296 G HA3 0.693 4.651 3.960 -0.002 0.000 0.304 296 G C -1.434 173.735 174.900 0.448 0.000 1.314 296 G CA -0.386 44.923 45.100 0.348 0.000 0.975 296 G HN 0.903 nan 8.290 nan 0.000 0.485 297 N N -0.471 118.350 118.700 0.202 0.000 2.509 297 N HA 0.550 5.289 4.740 -0.002 0.000 0.280 297 N C -1.209 174.321 175.510 0.034 0.000 1.306 297 N CA -1.077 52.014 53.050 0.069 0.000 0.782 297 N CB 2.017 40.282 38.487 -0.370 0.000 1.493 297 N HN 0.495 nan 8.380 nan 0.000 0.498 298 I N 0.312 120.934 120.570 0.086 0.000 2.312 298 I HA 0.251 4.419 4.170 -0.002 0.000 0.291 298 I C 0.855 177.024 176.117 0.087 0.000 1.031 298 I CA -0.152 61.259 61.300 0.184 0.000 1.293 298 I CB 0.592 38.727 38.000 0.226 0.000 1.403 298 I HN 0.843 nan 8.210 nan 0.000 0.484 299 K N 6.206 126.652 120.400 0.076 0.000 2.309 299 K HA 0.433 4.752 4.320 -0.002 0.000 0.210 299 K C 0.357 176.973 176.600 0.026 0.000 1.114 299 K CA 0.200 56.492 56.287 0.009 0.000 0.912 299 K CB 0.366 32.864 32.500 -0.003 0.000 1.198 299 K HN 0.616 nan 8.250 nan 0.000 0.471 300 A N 2.784 125.614 122.820 0.018 0.000 2.301 300 A HA 0.426 4.744 4.320 -0.002 0.000 0.312 300 A C -2.488 175.036 177.584 -0.099 0.000 1.182 300 A CA -1.758 50.258 52.037 -0.035 0.000 0.826 300 A CB 0.542 19.510 19.000 -0.053 0.000 1.134 300 A HN 0.251 nan 8.150 nan 0.000 0.501 301 P HA 0.168 nan 4.420 nan 0.000 0.244 301 P C -0.470 176.436 177.300 -0.657 0.000 1.769 301 P CA 0.532 63.524 63.100 -0.179 0.000 1.102 301 P CB 0.150 31.872 31.700 0.036 0.000 1.937 302 S N 1.678 116.678 115.700 -1.168 0.000 2.587 302 S HA 0.276 4.744 4.470 -0.002 0.000 0.269 302 S C 0.869 174.922 174.600 -0.911 0.000 1.154 302 S CA -0.703 56.900 58.200 -0.994 0.000 0.824 302 S CB 0.588 63.551 63.200 -0.396 0.000 1.118 302 S HN 0.096 nan 8.310 nan 0.000 0.462 303 L N 1.407 122.391 121.223 -0.399 0.000 2.127 303 L HA -0.023 4.315 4.340 -0.002 0.000 0.211 303 L C 0.966 177.794 176.870 -0.070 0.000 1.089 303 L CA 1.175 55.988 54.840 -0.045 0.000 0.757 303 L CB -0.242 41.895 42.059 0.130 0.000 0.899 303 L HN 0.652 nan 8.230 nan 0.000 0.434 304 Q N -0.354 119.365 119.800 -0.135 0.000 2.553 304 Q HA 0.262 4.601 4.340 -0.002 0.000 0.221 304 Q C 0.616 176.537 176.000 -0.131 0.000 1.219 304 Q CA 0.016 55.749 55.803 -0.117 0.000 0.955 304 Q CB 0.991 29.686 28.738 -0.071 0.000 1.399 304 Q HN 0.288 nan 8.270 nan 0.000 0.551 305 A N 2.142 124.862 122.820 -0.168 0.000 2.127 305 A HA 0.131 4.450 4.320 -0.002 0.000 0.204 305 A C -0.229 177.439 177.584 0.139 0.000 1.243 305 A CA -0.197 51.811 52.037 -0.048 0.000 0.887 305 A CB 0.518 19.518 19.000 0.001 0.000 0.933 305 A HN 0.514 nan 8.150 nan 0.000 0.479 306 W N 0.495 121.783 121.300 -0.020 0.000 2.313 306 W HA 0.614 5.275 4.660 0.002 0.000 0.328 306 W C -0.033 176.574 176.519 0.147 0.000 1.197 306 W CA -1.169 56.129 57.345 -0.078 0.000 1.235 306 W CB 0.020 29.163 29.460 -0.529 0.000 1.158 306 W HN 0.255 nan 8.180 nan 0.000 0.578 307 N N 1.578 120.497 118.700 0.366 0.000 2.240 307 N HA 0.175 4.914 4.740 -0.002 0.000 0.302 307 N C -1.396 174.344 175.510 0.384 0.000 1.106 307 N CA -0.514 52.752 53.050 0.358 0.000 0.778 307 N CB 1.346 39.926 38.487 0.156 0.000 1.431 307 N HN 0.325 nan 8.380 nan 0.000 0.479 308 D N 1.325 121.962 120.400 0.395 0.000 2.256 308 D HA 0.590 5.228 4.640 -0.002 0.000 0.250 308 D C -0.842 175.637 176.300 0.297 0.000 1.093 308 D CA -0.527 53.697 54.000 0.373 0.000 0.882 308 D CB 1.400 42.438 40.800 0.397 0.000 1.185 308 D HN 0.544 nan 8.370 nan 0.000 0.437 309 A N 2.388 125.435 122.820 0.379 0.000 2.594 309 A HA 0.671 4.990 4.320 -0.002 0.000 0.291 309 A C -2.957 174.885 177.584 0.430 0.000 1.105 309 A CA -1.689 50.568 52.037 0.366 0.000 0.694 309 A CB 1.396 20.598 19.000 0.337 0.000 1.291 309 A HN 0.422 nan 8.150 nan 0.000 0.410 310 P HA 0.215 nan 4.420 nan 0.000 0.267 310 P C 0.564 178.105 177.300 0.402 0.000 1.205 310 P CA -0.221 63.019 63.100 0.232 0.000 0.765 310 P CB 0.407 32.196 31.700 0.148 0.000 0.828 311 c N 1.486 120.193 118.600 0.179 0.000 2.419 311 c HA -0.102 4.466 4.570 -0.002 0.000 0.281 311 c C 1.718 175.940 174.090 0.221 0.000 1.336 311 c CA 0.994 57.366 56.329 0.072 0.000 1.770 311 c CB -1.228 41.234 42.510 -0.081 0.000 1.929 311 c HN 0.605 nan 8.230 nan 0.000 0.509 312 D N 0.491 121.019 120.400 0.214 0.000 2.340 312 D HA 0.018 4.657 4.640 -0.002 0.000 0.220 312 D C 0.812 177.255 176.300 0.238 0.000 1.039 312 D CA 0.454 54.574 54.000 0.200 0.000 0.866 312 D CB -0.087 40.786 40.800 0.121 0.000 0.913 312 D HN 0.595 nan 8.370 nan 0.000 0.523 313 K N 1.447 122.059 120.400 0.354 0.000 2.185 313 K HA 0.164 4.483 4.320 -0.002 0.000 0.271 313 K C -0.098 176.675 176.600 0.288 0.000 1.013 313 K CA -0.288 56.138 56.287 0.231 0.000 0.943 313 K CB 0.827 33.436 32.500 0.181 0.000 0.998 313 K HN -0.097 nan 8.250 nan 0.000 0.468 314 T N 0.610 115.109 114.554 -0.090 0.000 2.767 314 T HA 0.545 4.894 4.350 -0.002 0.000 0.284 314 T C -0.484 173.947 174.700 -0.447 0.000 0.973 314 T CA -0.645 61.443 62.100 -0.019 0.000 0.996 314 T CB 0.146 69.014 68.868 0.000 0.000 0.927 314 T HN 0.380 nan 8.240 nan 0.000 0.456 315 F N 0.672 120.626 119.950 0.007 0.000 2.643 315 F HA 0.522 5.048 4.527 -0.002 0.000 0.314 315 F C 0.173 175.961 175.800 -0.021 0.000 1.096 315 F CA -1.652 56.214 58.000 -0.224 0.000 0.953 315 F CB 1.569 40.151 39.000 -0.696 0.000 1.345 315 F HN 0.444 nan 8.300 nan 0.000 0.468 316 L N 1.617 122.857 121.223 0.028 0.000 2.489 316 L HA 0.128 4.467 4.340 -0.002 0.000 0.285 316 L C -0.613 176.385 176.870 0.214 0.000 1.259 316 L CA 0.381 55.154 54.840 -0.113 0.000 0.828 316 L CB -0.029 41.624 42.059 -0.676 0.000 1.094 316 L HN 0.572 nan 8.230 nan 0.000 0.524 317 F N -0.810 119.312 119.950 0.287 0.000 2.645 317 F HA 0.730 5.256 4.527 -0.003 0.000 0.310 317 F C -1.043 174.915 175.800 0.263 0.000 1.102 317 F CA -1.292 56.921 58.000 0.355 0.000 0.952 317 F CB 1.064 40.239 39.000 0.291 0.000 1.326 317 F HN 0.054 nan 8.300 nan 0.000 0.456 318 I N 2.491 123.249 120.570 0.313 0.000 2.382 318 I HA 0.423 4.591 4.170 -0.002 0.000 0.286 318 I C -0.829 175.389 176.117 0.168 0.000 1.002 318 I CA -0.562 60.702 61.300 -0.059 0.000 1.135 318 I CB 1.441 39.171 38.000 -0.450 0.000 1.288 318 I HN 0.708 nan 8.210 nan 0.000 0.448 319 c N 5.091 123.830 118.600 0.232 0.000 2.398 319 c HA 0.511 5.080 4.570 -0.002 0.000 0.364 319 c C 0.303 174.567 174.090 0.289 0.000 1.219 319 c CA -0.615 55.887 56.329 0.289 0.000 2.312 319 c CB 0.885 43.621 42.510 0.377 0.000 2.428 319 c HN 0.706 nan 8.230 nan 0.000 0.564 320 K N 1.884 122.423 120.400 0.232 0.000 2.427 320 K HA 0.662 4.981 4.320 -0.002 0.000 0.252 320 K C -1.041 175.608 176.600 0.082 0.000 0.931 320 K CA -0.458 55.844 56.287 0.025 0.000 0.793 320 K CB 1.298 33.718 32.500 -0.134 0.000 1.211 320 K HN 0.857 nan 8.250 nan 0.000 0.426 321 R N 4.396 124.914 120.500 0.029 0.000 2.574 321 R HA 0.440 4.779 4.340 -0.002 0.000 0.288 321 R C -2.774 173.516 176.300 -0.018 0.000 1.004 321 R CA -1.831 54.253 56.100 -0.026 0.000 0.895 321 R CB 1.930 32.114 30.300 -0.194 0.000 1.191 321 R HN 0.404 nan 8.270 nan 0.000 0.444 322 P HA -0.049 nan 4.420 nan 0.000 0.268 322 P C -1.433 175.919 177.300 0.087 0.000 1.205 322 P CA -0.039 63.066 63.100 0.007 0.000 0.771 322 P CB 0.226 31.919 31.700 -0.011 0.000 0.858 323 Y N 4.253 124.553 120.300 -0.000 0.000 2.480 323 Y HA 0.280 4.829 4.550 -0.002 0.000 0.341 323 Y C -0.082 175.842 175.900 0.039 0.000 1.031 323 Y CA -0.342 57.797 58.100 0.064 0.000 1.295 323 Y CB 0.136 38.603 38.460 0.012 0.000 1.162 323 Y HN 0.128 nan 8.280 nan 0.000 0.523 324 V N 6.895 126.529 119.914 -0.467 0.000 2.350 324 V HA 0.548 4.666 4.120 -0.002 0.000 0.276 324 V C -2.101 173.606 176.094 -0.644 0.000 1.028 324 V CA -1.969 60.086 62.300 -0.409 0.000 0.860 324 V CB 0.241 31.928 31.823 -0.227 0.000 0.990 324 V HN 0.720 nan 8.190 nan 0.000 0.453 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.970 63.100 -0.217 0.000 0.800 325 P CB 0.000 31.679 31.700 -0.035 0.000 0.726