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_A DATA FIRST_RESID 196 DATA SEQUENCE SQGWKYFKGN FYYFSLIPKT WYSAEQFcVS RNSHLTSVTS ESEQEFLYKT DATA SEQUENCE AGGLIYWIGL TKAGMEGDWS WVDDTPFNKV QSARFWIPGE PNNAGNNEHc DATA SEQUENCE GNIKAPSLQA WNDAPcDKTF LFIcKRPYVP 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 196 S HA 0.000 nan 4.470 nan 0.000 0.327 196 S C 0.000 174.813 174.600 0.354 0.000 1.055 196 S CA 0.000 58.399 58.200 0.331 0.000 1.107 196 S CB 0.000 63.460 63.200 0.433 0.000 0.593 197 Q N 1.358 121.319 119.800 0.269 0.000 2.356 197 Q HA 0.209 4.549 4.340 0.000 0.000 0.205 197 Q C 1.611 177.775 176.000 0.274 0.000 0.901 197 Q CA 0.506 56.445 55.803 0.227 0.000 0.938 197 Q CB 0.194 29.016 28.738 0.139 0.000 1.081 197 Q HN 0.806 nan 8.270 nan 0.000 0.517 198 G N -0.259 108.721 108.800 0.299 0.000 3.026 198 G HA2 -0.056 3.904 3.960 0.000 0.000 0.208 198 G HA3 -0.056 3.904 3.960 0.000 0.000 0.208 198 G C -0.545 174.506 174.900 0.251 0.000 1.169 198 G CA -0.478 44.745 45.100 0.205 0.000 0.788 198 G HN 0.123 nan 8.290 nan 0.000 0.533 199 W N 1.308 122.788 121.300 0.299 0.000 2.238 199 W HA 0.501 5.161 4.660 0.000 0.000 0.321 199 W C 0.520 177.333 176.519 0.489 0.000 1.293 199 W CA -0.630 56.959 57.345 0.406 0.000 1.204 199 W CB 0.838 30.475 29.460 0.295 0.000 1.167 199 W HN -0.185 nan 8.180 nan 0.000 0.553 200 K N 2.776 123.643 120.400 0.778 0.000 2.123 200 K HA 0.377 4.698 4.320 0.000 0.000 0.259 200 K C -1.319 175.752 176.600 0.785 0.000 0.960 200 K CA -1.094 55.603 56.287 0.683 0.000 0.872 200 K CB 1.687 34.532 32.500 0.576 0.000 1.079 200 K HN 0.459 nan 8.250 nan 0.000 0.440 201 Y N 2.422 122.939 120.300 0.362 0.000 2.341 201 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 201 Y C -1.430 174.454 175.900 -0.027 0.000 1.014 201 Y CA -0.913 57.191 58.100 0.007 0.000 1.111 201 Y CB 0.875 39.195 38.460 -0.233 0.000 1.194 201 Y HN 0.598 nan 8.280 nan 0.000 0.462 202 F N 6.475 125.797 119.950 -1.045 0.000 2.630 202 F HA 0.307 4.834 4.527 0.000 0.000 0.325 202 F C -0.667 174.598 175.800 -0.892 0.000 1.184 202 F CA -1.130 56.251 58.000 -1.032 0.000 1.011 202 F CB 1.008 39.139 39.000 -1.448 0.000 1.268 202 F HN 0.630 nan 8.300 nan 0.000 0.480 203 K N 4.924 124.508 120.400 -1.359 0.000 3.278 203 K HA -0.207 4.113 4.320 0.000 0.000 0.270 203 K C 0.785 177.044 176.600 -0.568 0.000 0.955 203 K CA 1.042 56.772 56.287 -0.929 0.000 0.723 203 K CB -1.550 30.312 32.500 -1.064 0.000 1.382 203 K HN 1.431 nan 8.250 nan 0.000 0.461 204 G N -0.783 107.677 108.800 -0.565 0.000 2.195 204 G HA2 -0.262 3.699 3.960 0.000 0.000 0.246 204 G HA3 -0.262 3.699 3.960 0.000 0.000 0.246 204 G C -0.151 174.702 174.900 -0.079 0.000 0.984 204 G CA 0.197 45.226 45.100 -0.118 0.000 0.633 204 G HN 0.427 nan 8.290 nan 0.000 0.525 205 N N -0.521 117.997 118.700 -0.304 0.000 2.265 205 N HA 0.704 5.444 4.740 0.000 0.000 0.300 205 N C -1.195 174.166 175.510 -0.248 0.000 1.148 205 N CA -0.364 52.560 53.050 -0.211 0.000 0.772 205 N CB 1.425 39.746 38.487 -0.276 0.000 1.434 205 N HN 0.036 nan 8.380 nan 0.000 0.481 206 F N 1.141 121.106 119.950 0.025 0.000 2.450 206 F HA 0.454 4.982 4.527 0.001 0.000 0.332 206 F C -0.366 175.586 175.800 0.253 0.000 1.093 206 F CA -0.515 57.660 58.000 0.293 0.000 1.003 206 F CB 1.049 40.224 39.000 0.292 0.000 1.151 206 F HN 0.311 nan 8.300 nan 0.000 0.474 207 Y N 1.432 122.265 120.300 0.888 0.000 2.462 207 Y HA 0.374 4.924 4.550 0.000 0.000 0.346 207 Y C -1.209 174.932 175.900 0.402 0.000 0.976 207 Y CA -1.364 57.114 58.100 0.630 0.000 1.044 207 Y CB 1.614 40.401 38.460 0.546 0.000 1.230 207 Y HN 0.480 nan 8.280 nan 0.000 0.455 208 Y N 3.351 123.559 120.300 -0.152 0.000 2.328 208 Y HA 0.566 5.117 4.550 0.001 0.000 0.333 208 Y C -1.684 174.016 175.900 -0.334 0.000 0.958 208 Y CA -1.358 56.388 58.100 -0.589 0.000 1.167 208 Y CB 0.523 38.146 38.460 -1.395 0.000 1.151 208 Y HN 0.513 nan 8.280 nan 0.000 0.470 209 F N 4.837 124.353 119.950 -0.723 0.000 2.371 209 F HA 0.280 4.807 4.527 0.000 0.000 0.363 209 F C 0.722 176.027 175.800 -0.825 0.000 1.122 209 F CA -0.563 57.074 58.000 -0.605 0.000 1.129 209 F CB 0.905 39.599 39.000 -0.510 0.000 1.173 209 F HN 0.520 nan 8.300 nan 0.000 0.489 210 S N 3.792 119.093 115.700 -0.664 0.000 2.584 210 S HA 0.303 4.773 4.470 0.000 0.000 0.270 210 S C 0.667 175.028 174.600 -0.398 0.000 1.346 210 S CA -0.571 57.151 58.200 -0.797 0.000 1.018 210 S CB 0.834 63.114 63.200 -1.533 0.000 0.899 210 S HN 0.685 nan 8.310 nan 0.000 0.542 211 L N 0.325 121.371 121.223 -0.294 0.000 2.590 211 L HA 0.362 4.703 4.340 0.000 0.000 0.227 211 L C -0.381 176.420 176.870 -0.115 0.000 1.099 211 L CA -0.037 54.709 54.840 -0.156 0.000 0.872 211 L CB 0.062 42.063 42.059 -0.096 0.000 1.088 211 L HN 0.517 nan 8.230 nan 0.000 0.479 212 I N 1.318 121.813 120.570 -0.126 0.000 2.441 212 I HA 0.399 4.569 4.170 0.000 0.000 0.295 212 I C -2.383 173.756 176.117 0.038 0.000 0.994 212 I CA -3.006 58.272 61.300 -0.035 0.000 1.144 212 I CB 1.439 39.435 38.000 -0.007 0.000 1.314 212 I HN -0.226 nan 8.210 nan 0.000 0.445 213 P HA 0.483 nan 4.420 nan 0.000 0.286 213 P C -0.986 176.437 177.300 0.205 0.000 1.261 213 P CA -0.596 62.598 63.100 0.158 0.000 0.821 213 P CB 1.761 33.493 31.700 0.053 0.000 1.013 214 K N -0.119 120.468 120.400 0.310 0.000 2.495 214 K HA 0.454 4.774 4.320 0.000 0.000 0.268 214 K C 0.052 176.838 176.600 0.311 0.000 1.008 214 K CA -0.701 55.702 56.287 0.192 0.000 0.882 214 K CB 1.570 34.076 32.500 0.009 0.000 1.443 214 K HN 0.446 nan 8.250 nan 0.000 0.447 215 T N -2.428 112.249 114.554 0.206 0.000 2.748 215 T HA -0.009 4.342 4.350 0.000 0.000 0.304 215 T C 0.965 175.698 174.700 0.054 0.000 1.041 215 T CA -0.299 61.964 62.100 0.272 0.000 1.033 215 T CB 0.445 69.419 68.868 0.176 0.000 0.995 215 T HN 0.781 nan 8.240 nan 0.000 0.536 216 W N 0.512 121.532 121.300 -0.467 0.000 2.318 216 W HA -0.213 4.447 4.660 0.000 0.000 0.313 216 W C 2.155 178.454 176.519 -0.365 0.000 1.221 216 W CA 1.432 58.206 57.345 -0.952 0.000 1.266 216 W CB -0.509 28.236 29.460 -1.191 0.000 1.150 216 W HN 0.834 nan 8.180 nan 0.000 0.496 217 Y N 0.628 120.965 120.300 0.060 0.000 2.263 217 Y HA -0.120 4.430 4.550 0.000 0.000 0.292 217 Y C 2.584 178.396 175.900 -0.147 0.000 1.130 217 Y CA 2.144 60.257 58.100 0.021 0.000 1.179 217 Y CB -0.803 37.760 38.460 0.172 0.000 0.998 217 Y HN -0.168 nan 8.280 nan 0.000 0.532 218 S N 0.222 115.804 115.700 -0.198 0.000 2.382 218 S HA -0.175 4.295 4.470 0.000 0.000 0.228 218 S C 2.287 176.639 174.600 -0.412 0.000 1.027 218 S CA 0.932 58.976 58.200 -0.260 0.000 0.991 218 S CB -0.733 62.418 63.200 -0.081 0.000 0.823 218 S HN 0.616 nan 8.310 nan 0.000 0.469 219 A N 1.727 124.203 122.820 -0.573 0.000 1.865 219 A HA -0.197 4.123 4.320 0.000 0.000 0.217 219 A C 2.056 179.164 177.584 -0.794 0.000 1.191 219 A CA 2.062 53.457 52.037 -1.071 0.000 0.623 219 A CB -0.802 17.572 19.000 -1.044 0.000 0.826 219 A HN 0.462 nan 8.150 nan 0.000 0.444 220 E N 0.147 119.888 120.200 -0.764 0.000 2.085 220 E HA -0.228 4.122 4.350 0.000 0.000 0.194 220 E C 2.119 178.462 176.600 -0.429 0.000 0.994 220 E CA 2.032 58.070 56.400 -0.603 0.000 0.801 220 E CB -0.442 28.805 29.700 -0.756 0.000 0.743 220 E HN 0.710 nan 8.360 nan 0.000 0.453 221 Q N -1.064 118.406 119.800 -0.549 0.000 2.124 221 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 221 Q C 2.121 177.996 176.000 -0.209 0.000 0.977 221 Q CA 1.468 57.035 55.803 -0.393 0.000 0.850 221 Q CB -0.321 28.151 28.738 -0.443 0.000 0.901 221 Q HN 0.400 nan 8.270 nan 0.000 0.429 222 F N 0.597 120.356 119.950 -0.319 0.000 2.102 222 F HA -0.286 4.242 4.527 0.000 0.000 0.298 222 F C 2.261 177.994 175.800 -0.111 0.000 1.105 222 F CA 1.313 59.204 58.000 -0.181 0.000 1.239 222 F CB -0.304 38.603 39.000 -0.156 0.000 0.991 222 F HN 0.075 nan 8.300 nan 0.000 0.474 223 c N -0.272 118.392 118.600 0.106 0.000 2.413 223 c HA -0.185 4.385 4.570 0.000 0.000 0.276 223 c C 2.814 176.836 174.090 -0.112 0.000 1.236 223 c CA 1.137 57.516 56.329 0.083 0.000 1.735 223 c CB -1.308 41.262 42.510 0.100 0.000 2.031 223 c HN 0.434 nan 8.230 nan 0.000 0.474 224 V N 1.893 121.692 119.914 -0.192 0.000 2.407 224 V HA -0.182 3.938 4.120 0.000 0.000 0.248 224 V C 2.622 178.588 176.094 -0.214 0.000 1.055 224 V CA 2.422 64.577 62.300 -0.241 0.000 1.049 224 V CB -0.861 30.842 31.823 -0.200 0.000 0.662 224 V HN 0.790 nan 8.190 nan 0.000 0.455 225 S N 0.277 115.832 115.700 -0.240 0.000 2.447 225 S HA -0.135 4.336 4.470 0.000 0.000 0.233 225 S C 1.719 176.157 174.600 -0.271 0.000 1.006 225 S CA 0.869 58.916 58.200 -0.255 0.000 0.957 225 S CB -0.246 62.771 63.200 -0.305 0.000 0.773 225 S HN 0.471 nan 8.310 nan 0.000 0.507 226 R N 1.427 121.762 120.500 -0.276 0.000 2.552 226 R HA 0.370 4.710 4.340 0.000 0.000 0.314 226 R C 0.162 176.380 176.300 -0.137 0.000 1.041 226 R CA 0.191 56.184 56.100 -0.178 0.000 1.076 226 R CB -0.969 29.277 30.300 -0.090 0.000 1.290 226 R HN 0.512 nan 8.270 nan 0.000 0.563 227 N N -0.283 118.314 118.700 -0.171 0.000 2.758 227 N HA -0.215 4.525 4.740 0.000 0.000 0.248 227 N C -1.210 174.195 175.510 -0.175 0.000 1.076 227 N CA 0.960 53.901 53.050 -0.182 0.000 0.696 227 N CB -1.060 37.314 38.487 -0.189 0.000 0.979 227 N HN 0.402 nan 8.380 nan 0.000 0.550 228 S N -1.942 113.659 115.700 -0.165 0.000 2.819 228 S HA 0.707 5.177 4.470 0.000 0.000 0.299 228 S C -1.010 173.435 174.600 -0.259 0.000 1.192 228 S CA -0.953 57.197 58.200 -0.083 0.000 0.847 228 S CB 2.324 65.658 63.200 0.223 0.000 1.224 228 S HN 0.224 nan 8.310 nan 0.000 0.537 229 H N -0.578 118.548 119.070 0.093 0.000 2.928 229 H HA 0.472 5.028 4.556 0.000 0.000 0.371 229 H C -0.720 174.654 175.328 0.076 0.000 1.186 229 H CA -0.700 55.381 56.048 0.055 0.000 1.134 229 H CB 1.376 31.173 29.762 0.060 0.000 1.824 229 H HN 0.556 nan 8.280 nan 0.000 0.554 230 L N 1.391 122.705 121.223 0.152 0.000 2.559 230 L HA -0.066 4.275 4.340 0.000 0.000 0.282 230 L C 1.263 178.239 176.870 0.177 0.000 1.232 230 L CA 0.689 55.601 54.840 0.119 0.000 0.885 230 L CB 0.154 42.175 42.059 -0.063 0.000 1.131 230 L HN 0.509 nan 8.230 nan 0.000 0.498 231 T N 2.398 117.046 114.554 0.157 0.000 2.930 231 T HA 0.161 4.511 4.350 0.000 0.000 0.306 231 T C 0.421 175.076 174.700 -0.075 0.000 1.045 231 T CA -0.634 61.522 62.100 0.093 0.000 1.134 231 T CB 0.396 69.363 68.868 0.165 0.000 0.961 231 T HN 0.755 nan 8.240 nan 0.000 0.545 232 S N 2.979 118.471 115.700 -0.347 0.000 2.669 232 S HA 0.687 5.157 4.470 0.000 0.000 0.270 232 S C -0.588 173.515 174.600 -0.829 0.000 1.225 232 S CA -0.851 56.620 58.200 -1.216 0.000 0.991 232 S CB 1.305 63.767 63.200 -1.230 0.000 0.987 232 S HN 0.569 nan 8.310 nan 0.000 0.552 233 V N 1.297 120.606 119.914 -1.008 0.000 2.524 233 V HA 0.525 4.645 4.120 0.000 0.000 0.297 233 V C 0.435 176.529 176.094 0.000 0.000 1.035 233 V CA -0.201 61.974 62.300 -0.208 0.000 0.867 233 V CB 1.333 33.249 31.823 0.155 0.000 1.004 233 V HN 1.193 nan 8.190 nan 0.000 0.426 234 T N -1.052 113.519 114.554 0.030 0.000 3.170 234 T HA 0.397 4.747 4.350 0.000 0.000 0.288 234 T C 0.228 175.038 174.700 0.183 0.000 0.992 234 T CA 0.341 62.519 62.100 0.130 0.000 0.909 234 T CB 0.213 69.110 68.868 0.049 0.000 1.133 234 T HN 0.923 nan 8.240 nan 0.000 0.530 235 S N -0.580 115.232 115.700 0.186 0.000 2.587 235 S HA 0.434 4.904 4.470 0.000 0.000 0.269 235 S C 0.264 175.009 174.600 0.242 0.000 1.154 235 S CA -0.910 57.430 58.200 0.234 0.000 0.824 235 S CB 1.425 64.719 63.200 0.157 0.000 1.118 235 S HN 0.031 nan 8.310 nan 0.000 0.462 236 E N 1.277 121.674 120.200 0.328 0.000 2.077 236 E HA -0.149 4.201 4.350 0.000 0.000 0.193 236 E C 2.097 178.777 176.600 0.133 0.000 0.989 236 E CA 1.729 58.305 56.400 0.294 0.000 0.800 236 E CB -0.243 29.609 29.700 0.253 0.000 0.746 236 E HN 0.787 nan 8.360 nan 0.000 0.452 237 S N 0.801 116.588 115.700 0.146 0.000 2.402 237 S HA -0.202 4.268 4.470 0.000 0.000 0.229 237 S C 1.992 176.641 174.600 0.082 0.000 1.021 237 S CA 1.272 59.563 58.200 0.152 0.000 0.974 237 S CB -0.111 63.253 63.200 0.274 0.000 0.800 237 S HN 0.259 nan 8.310 nan 0.000 0.484 238 E N 0.967 121.252 120.200 0.141 0.000 2.072 238 E HA -0.221 4.129 4.350 0.000 0.000 0.191 238 E C 2.285 178.825 176.600 -0.101 0.000 0.985 238 E CA 1.124 57.555 56.400 0.051 0.000 0.801 238 E CB -0.244 29.546 29.700 0.150 0.000 0.750 238 E HN 0.615 nan 8.360 nan 0.000 0.452 239 Q N 1.175 120.875 119.800 -0.167 0.000 2.096 239 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 239 Q C 1.917 177.864 176.000 -0.089 0.000 0.982 239 Q CA 2.207 57.874 55.803 -0.225 0.000 0.850 239 Q CB -0.148 28.219 28.738 -0.619 0.000 0.901 239 Q HN 0.376 nan 8.270 nan 0.000 0.422 240 E N -1.025 119.103 120.200 -0.119 0.000 2.047 240 E HA -0.205 4.145 4.350 0.000 0.000 0.191 240 E C 1.837 178.116 176.600 -0.535 0.000 0.987 240 E CA 1.109 57.320 56.400 -0.315 0.000 0.799 240 E CB -0.395 29.204 29.700 -0.168 0.000 0.752 240 E HN 0.510 nan 8.360 nan 0.000 0.449 241 F N 1.448 121.020 119.950 -0.630 0.000 2.120 241 F HA -0.233 4.294 4.527 0.000 0.000 0.300 241 F C 1.930 177.397 175.800 -0.556 0.000 1.095 241 F CA 1.565 59.108 58.000 -0.762 0.000 1.249 241 F CB -0.116 38.076 39.000 -1.346 0.000 0.995 241 F HN 0.008 nan 8.300 nan 0.000 0.480 242 L N -0.535 120.396 121.223 -0.487 0.000 2.027 242 L HA -0.211 4.129 4.340 0.000 0.000 0.206 242 L C 2.564 179.286 176.870 -0.246 0.000 1.074 242 L CA 1.676 56.303 54.840 -0.356 0.000 0.745 242 L CB -1.320 40.662 42.059 -0.127 0.000 0.898 242 L HN 0.426 nan 8.230 nan 0.000 0.433 243 Y N 0.182 120.365 120.300 -0.196 0.000 2.314 243 Y HA -0.067 4.483 4.550 0.000 0.000 0.293 243 Y C 2.233 178.024 175.900 -0.182 0.000 1.129 243 Y CA 0.658 58.679 58.100 -0.132 0.000 1.201 243 Y CB -0.672 37.739 38.460 -0.081 0.000 0.999 243 Y HN -0.061 nan 8.280 nan 0.000 0.541 244 K N 0.158 120.068 120.400 -0.816 0.000 2.057 244 K HA -0.086 4.234 4.320 0.000 0.000 0.206 244 K C 1.983 178.300 176.600 -0.472 0.000 1.050 244 K CA 1.890 57.813 56.287 -0.607 0.000 0.935 244 K CB -0.328 31.776 32.500 -0.660 0.000 0.715 244 K HN 0.349 nan 8.250 nan 0.000 0.439 245 T N 1.130 115.280 114.554 -0.674 0.000 2.821 245 T HA -0.099 4.251 4.350 0.000 0.000 0.267 245 T C 1.965 176.264 174.700 -0.667 0.000 1.046 245 T CA 1.192 62.785 62.100 -0.844 0.000 1.139 245 T CB -0.189 67.803 68.868 -1.460 0.000 0.871 245 T HN 0.293 nan 8.240 nan 0.000 0.454 246 A N 0.898 123.494 122.820 -0.374 0.000 2.024 246 A HA 0.296 4.617 4.320 0.000 0.000 0.220 246 A C 2.117 179.737 177.584 0.060 0.000 1.164 246 A CA 1.366 53.356 52.037 -0.077 0.000 0.643 246 A CB -1.265 17.798 19.000 0.106 0.000 0.806 246 A HN 0.850 nan 8.150 nan 0.000 0.451 247 G N -2.247 106.530 108.800 -0.038 0.000 2.249 247 G HA2 0.132 4.092 3.960 0.000 0.000 0.273 247 G HA3 0.132 4.092 3.960 0.000 0.000 0.273 247 G C 1.466 176.384 174.900 0.030 0.000 1.036 247 G CA 0.974 46.059 45.100 -0.025 0.000 0.824 247 G HN 2.141 nan 8.290 nan 0.000 0.504 248 G N -2.191 106.650 108.800 0.069 0.000 2.157 248 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 248 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 248 G C 0.370 175.291 174.900 0.036 0.000 0.979 248 G CA 0.534 45.662 45.100 0.047 0.000 0.650 248 G HN 1.305 nan 8.290 nan 0.000 0.529 249 L N 0.517 121.788 121.223 0.080 0.000 2.360 249 L HA 0.628 4.969 4.340 0.000 0.000 0.271 249 L C 0.948 177.797 176.870 -0.034 0.000 1.057 249 L CA -1.238 53.595 54.840 -0.011 0.000 0.803 249 L CB 1.416 43.435 42.059 -0.067 0.000 1.207 249 L HN 0.013 nan 8.230 nan 0.000 0.445 250 I N 1.647 122.088 120.570 -0.214 0.000 2.416 250 I HA 0.166 4.336 4.170 0.000 0.000 0.288 250 I C -1.006 174.835 176.117 -0.460 0.000 1.051 250 I CA 0.014 61.118 61.300 -0.327 0.000 1.375 250 I CB 0.288 37.946 38.000 -0.569 0.000 1.407 250 I HN 0.361 nan 8.210 nan 0.000 0.516 251 Y N 4.064 124.243 120.300 -0.202 0.000 2.361 251 Y HA 0.284 4.834 4.550 0.000 0.000 0.337 251 Y C -0.426 175.473 175.900 -0.002 0.000 0.965 251 Y CA -0.756 57.299 58.100 -0.074 0.000 1.091 251 Y CB 1.258 39.702 38.460 -0.027 0.000 1.182 251 Y HN 0.496 nan 8.280 nan 0.000 0.450 252 W N 5.941 127.394 121.300 0.256 0.000 2.257 252 W HA 0.282 4.942 4.660 0.001 0.000 0.337 252 W C 0.308 176.971 176.519 0.239 0.000 1.321 252 W CA -0.246 57.277 57.345 0.295 0.000 1.267 252 W CB 0.310 29.981 29.460 0.351 0.000 1.187 252 W HN 0.379 nan 8.180 nan 0.000 0.565 253 I N -0.286 120.614 120.570 0.550 0.000 3.436 253 I HA 0.736 4.907 4.170 0.000 0.000 0.300 253 I C 1.192 177.613 176.117 0.506 0.000 1.131 253 I CA -1.218 60.300 61.300 0.363 0.000 1.001 253 I CB 1.200 39.313 38.000 0.189 0.000 1.305 253 I HN 0.481 nan 8.210 nan 0.000 0.494 254 G N 1.823 110.916 108.800 0.487 0.000 2.990 254 G HA2 0.189 4.150 3.960 0.000 0.000 0.206 254 G HA3 0.189 4.150 3.960 0.000 0.000 0.206 254 G C 0.446 175.829 174.900 0.804 0.000 1.169 254 G CA -0.181 45.311 45.100 0.653 0.000 0.819 254 G HN 0.381 nan 8.290 nan 0.000 0.517 255 L N 1.041 122.599 121.223 0.559 0.000 2.410 255 L HA 0.430 4.770 4.340 0.000 0.000 0.273 255 L C 0.452 177.478 176.870 0.260 0.000 1.144 255 L CA 0.091 55.027 54.840 0.159 0.000 0.863 255 L CB 1.298 43.236 42.059 -0.202 0.000 1.140 255 L HN 0.016 nan 8.230 nan 0.000 0.463 256 T N 2.969 117.605 114.554 0.135 0.000 2.885 256 T HA 0.294 4.644 4.350 0.000 0.000 0.322 256 T C -0.800 173.660 174.700 -0.401 0.000 1.387 256 T CA -0.850 61.106 62.100 -0.240 0.000 1.041 256 T CB 1.341 69.804 68.868 -0.675 0.000 1.287 256 T HN 0.443 nan 8.240 nan 0.000 0.491 257 K N 1.506 121.484 120.400 -0.703 0.000 2.237 257 K HA 0.698 5.018 4.320 0.000 0.000 0.270 257 K C -0.434 175.890 176.600 -0.460 0.000 1.015 257 K CA -0.476 55.345 56.287 -0.777 0.000 0.949 257 K CB 1.099 33.077 32.500 -0.869 0.000 0.976 257 K HN 0.648 nan 8.250 nan 0.000 0.472 258 A N 1.333 123.923 122.820 -0.385 0.000 2.539 258 A HA 0.778 5.098 4.320 0.000 0.000 0.296 258 A C -0.327 177.133 177.584 -0.207 0.000 1.073 258 A CA -0.108 51.785 52.037 -0.241 0.000 0.700 258 A CB 1.545 20.450 19.000 -0.157 0.000 1.296 258 A HN 0.813 nan 8.150 nan 0.000 0.405 259 G N -0.105 108.602 108.800 -0.154 0.000 2.860 259 G HA2 -0.041 3.919 3.960 0.000 0.000 0.553 259 G HA3 -0.041 3.919 3.960 0.000 0.000 0.553 259 G C 0.647 175.459 174.900 -0.146 0.000 1.439 259 G CA 0.356 45.382 45.100 -0.123 0.000 0.879 259 G HN 1.815 nan 8.290 nan 0.000 0.545 260 M N -0.317 119.214 119.600 -0.114 0.000 2.419 260 M HA 0.064 4.544 4.480 0.000 0.000 0.264 260 M C 1.960 178.185 176.300 -0.125 0.000 1.082 260 M CA 1.731 56.961 55.300 -0.116 0.000 1.119 260 M CB -0.144 32.406 32.600 -0.085 0.000 1.398 260 M HN 0.573 nan 8.290 nan 0.000 0.453 261 E N 0.435 120.565 120.200 -0.117 0.000 2.435 261 E HA 0.068 4.418 4.350 0.000 0.000 0.195 261 E C 1.084 177.586 176.600 -0.164 0.000 1.029 261 E CA 0.877 57.209 56.400 -0.113 0.000 0.865 261 E CB -0.047 29.607 29.700 -0.077 0.000 0.833 261 E HN 0.689 nan 8.360 nan 0.000 0.510 262 G N 2.746 111.409 108.800 -0.229 0.000 2.225 262 G HA2 -0.211 3.749 3.960 0.000 0.000 0.264 262 G HA3 -0.211 3.749 3.960 0.000 0.000 0.264 262 G C -0.351 174.297 174.900 -0.420 0.000 1.060 262 G CA 0.306 45.193 45.100 -0.354 0.000 0.833 262 G HN 0.121 nan 8.290 nan 0.000 0.498 263 D N -0.816 119.400 120.400 -0.307 0.000 2.339 263 D HA 0.368 5.008 4.640 0.000 0.000 0.245 263 D C 0.897 176.930 176.300 -0.445 0.000 1.115 263 D CA -0.042 53.804 54.000 -0.256 0.000 0.917 263 D CB 0.533 41.277 40.800 -0.093 0.000 1.192 263 D HN 0.313 nan 8.370 nan 0.000 0.428 264 W N 0.784 121.825 121.300 -0.432 0.000 2.150 264 W HA 0.256 4.916 4.660 0.000 0.000 0.341 264 W C 0.909 176.803 176.519 -1.041 0.000 1.276 264 W CA -0.042 56.848 57.345 -0.760 0.000 1.238 264 W CB 0.586 29.514 29.460 -0.887 0.000 1.128 264 W HN 0.227 nan 8.180 nan 0.000 0.581 265 S N 0.524 115.873 115.700 -0.584 0.000 2.638 265 S HA 0.584 5.055 4.470 0.000 0.000 0.274 265 S C -1.709 172.763 174.600 -0.213 0.000 1.157 265 S CA -1.308 56.695 58.200 -0.327 0.000 0.826 265 S CB 0.966 64.099 63.200 -0.112 0.000 1.139 265 S HN 0.467 nan 8.310 nan 0.000 0.474 266 W N 0.893 122.342 121.300 0.248 0.000 2.391 266 W HA 0.551 5.211 4.660 0.000 0.000 0.311 266 W C 1.328 177.939 176.519 0.153 0.000 1.087 266 W CA -0.877 56.607 57.345 0.231 0.000 1.209 266 W CB 1.745 31.347 29.460 0.236 0.000 1.273 266 W HN 0.621 nan 8.180 nan 0.000 0.482 267 V N 3.252 123.446 119.914 0.466 0.000 2.720 267 V HA -0.258 3.862 4.120 0.000 0.000 0.256 267 V C 1.634 177.693 176.094 -0.058 0.000 1.082 267 V CA 2.510 64.975 62.300 0.275 0.000 1.101 267 V CB -0.392 31.688 31.823 0.428 0.000 0.693 267 V HN 0.704 nan 8.190 nan 0.000 0.479 268 D N -1.840 118.520 120.400 -0.068 0.000 2.336 268 D HA -0.035 4.605 4.640 0.000 0.000 0.229 268 D C 0.731 176.959 176.300 -0.121 0.000 1.061 268 D CA 0.665 54.437 54.000 -0.380 0.000 0.875 268 D CB -0.249 40.481 40.800 -0.116 0.000 0.904 268 D HN 0.493 nan 8.370 nan 0.000 0.525 269 D N -1.050 119.377 120.400 0.045 0.000 3.077 269 D HA -0.144 4.496 4.640 0.000 0.000 0.212 269 D C -0.603 175.797 176.300 0.167 0.000 1.125 269 D CA 1.019 55.086 54.000 0.111 0.000 0.970 269 D CB -2.169 38.663 40.800 0.053 0.000 1.110 269 D HN 0.280 nan 8.370 nan 0.000 0.419 270 T N 2.211 116.887 114.554 0.203 0.000 2.871 270 T HA 0.239 4.590 4.350 0.000 0.000 0.296 270 T C -2.189 172.756 174.700 0.408 0.000 0.998 270 T CA -0.498 61.741 62.100 0.231 0.000 1.162 270 T CB 0.962 69.895 68.868 0.109 0.000 0.947 270 T HN -0.050 nan 8.240 nan 0.000 0.536 271 P HA 0.069 nan 4.420 nan 0.000 0.262 271 P C -0.576 176.995 177.300 0.452 0.000 1.182 271 P CA -0.200 63.089 63.100 0.315 0.000 0.761 271 P CB 0.209 32.035 31.700 0.210 0.000 0.795 272 F N 3.809 123.921 119.950 0.271 0.000 2.424 272 F HA 0.240 4.767 4.527 0.000 0.000 0.356 272 F C 0.682 176.625 175.800 0.238 0.000 1.110 272 F CA -0.403 57.738 58.000 0.235 0.000 1.161 272 F CB 0.355 39.346 39.000 -0.016 0.000 1.115 272 F HN 0.173 nan 8.300 nan 0.000 0.507 273 N N 6.584 125.179 118.700 -0.174 0.000 2.558 273 N HA 0.050 4.790 4.740 0.000 0.000 0.233 273 N C 0.823 176.220 175.510 -0.189 0.000 1.038 273 N CA 0.038 53.047 53.050 -0.068 0.000 0.934 273 N CB 0.909 39.408 38.487 0.020 0.000 1.175 273 N HN 0.861 nan 8.380 nan 0.000 0.512 274 K N 2.545 122.998 120.400 0.090 0.000 2.057 274 K HA -0.058 4.262 4.320 0.000 0.000 0.206 274 K C 1.277 177.965 176.600 0.146 0.000 1.050 274 K CA 1.024 57.471 56.287 0.268 0.000 0.935 274 K CB 0.237 32.972 32.500 0.393 0.000 0.715 274 K HN 0.280 nan 8.250 nan 0.000 0.439 275 V N 1.509 121.475 119.914 0.086 0.000 2.255 275 V HA -0.251 3.869 4.120 0.000 0.000 0.247 275 V C 2.311 178.395 176.094 -0.016 0.000 1.051 275 V CA 1.740 64.065 62.300 0.042 0.000 1.018 275 V CB -0.375 31.468 31.823 0.034 0.000 0.641 275 V HN 0.435 nan 8.190 nan 0.000 0.445 276 Q N -0.736 119.042 119.800 -0.038 0.000 2.432 276 Q HA 0.052 4.392 4.340 0.000 0.000 0.205 276 Q C 2.271 178.134 176.000 -0.228 0.000 0.945 276 Q CA 0.801 56.542 55.803 -0.104 0.000 0.924 276 Q CB 0.194 28.917 28.738 -0.026 0.000 1.016 276 Q HN 0.607 nan 8.270 nan 0.000 0.503 277 S N 0.611 116.237 115.700 -0.122 0.000 2.528 277 S HA 0.112 4.583 4.470 0.000 0.000 0.219 277 S C 1.897 176.430 174.600 -0.112 0.000 0.985 277 S CA 0.457 58.612 58.200 -0.075 0.000 0.914 277 S CB 0.216 63.494 63.200 0.130 0.000 0.776 277 S HN 0.413 nan 8.310 nan 0.000 0.526 278 A N 3.133 125.945 122.820 -0.013 0.000 1.948 278 A HA -0.226 4.094 4.320 0.000 0.000 0.220 278 A C 2.095 179.639 177.584 -0.067 0.000 1.177 278 A CA 1.672 53.766 52.037 0.095 0.000 0.636 278 A CB -0.603 18.425 19.000 0.046 0.000 0.815 278 A HN 0.671 nan 8.150 nan 0.000 0.449 279 R N -2.145 118.136 120.500 -0.365 0.000 2.285 279 R HA -0.011 4.329 4.340 0.000 0.000 0.213 279 R C 0.811 176.850 176.300 -0.435 0.000 1.068 279 R CA 1.350 57.191 56.100 -0.432 0.000 1.004 279 R CB -0.427 29.519 30.300 -0.590 0.000 0.873 279 R HN 0.424 nan 8.270 nan 0.000 0.467 280 F N -0.586 119.071 119.950 -0.488 0.000 2.746 280 F HA 0.288 4.815 4.527 0.000 0.000 0.297 280 F C 0.297 175.457 175.800 -1.066 0.000 1.113 280 F CA -1.532 55.859 58.000 -1.015 0.000 1.367 280 F CB -0.244 37.659 39.000 -1.828 0.000 1.111 280 F HN -0.081 nan 8.300 nan 0.000 0.590 281 W N 1.158 122.255 121.300 -0.338 0.000 2.218 281 W HA 0.404 5.064 4.660 0.000 0.000 0.326 281 W C 0.344 176.819 176.519 -0.073 0.000 1.276 281 W CA -0.675 56.623 57.345 -0.078 0.000 1.210 281 W CB 0.290 29.760 29.460 0.016 0.000 1.143 281 W HN -0.285 nan 8.180 nan 0.000 0.563 282 I N 5.211 125.938 120.570 0.261 0.000 2.775 282 I HA -0.052 4.118 4.170 0.000 0.000 0.290 282 I C -1.661 174.533 176.117 0.128 0.000 1.203 282 I CA -1.487 59.893 61.300 0.133 0.000 1.433 282 I CB 0.109 38.185 38.000 0.127 0.000 1.354 282 I HN 0.003 nan 8.210 nan 0.000 0.579 283 P HA -0.013 nan 4.420 nan 0.000 0.262 283 P C 0.710 178.026 177.300 0.027 0.000 1.182 283 P CA 0.808 63.930 63.100 0.035 0.000 0.761 283 P CB 0.489 32.197 31.700 0.012 0.000 0.795 284 G N 1.337 110.139 108.800 0.003 0.000 2.195 284 G HA2 -0.178 3.782 3.960 0.000 0.000 0.246 284 G HA3 -0.178 3.782 3.960 0.000 0.000 0.246 284 G C 0.046 174.924 174.900 -0.036 0.000 0.984 284 G CA -0.272 44.819 45.100 -0.014 0.000 0.633 284 G HN 0.514 nan 8.290 nan 0.000 0.525 285 E N 1.197 121.380 120.200 -0.028 0.000 2.212 285 E HA 0.512 4.862 4.350 0.000 0.000 0.270 285 E C -2.488 173.811 176.600 -0.502 0.000 0.956 285 E CA -2.028 54.313 56.400 -0.097 0.000 0.825 285 E CB 1.758 31.555 29.700 0.161 0.000 1.167 285 E HN 0.223 nan 8.360 nan 0.000 0.400 286 P HA 0.096 nan 4.420 nan 0.000 0.281 286 P C 0.116 177.311 177.300 -0.176 0.000 1.252 286 P CA -0.176 62.604 63.100 -0.534 0.000 0.778 286 P CB 0.582 31.874 31.700 -0.679 0.000 0.895 287 N N 2.581 121.255 118.700 -0.043 0.000 2.236 287 N HA -0.077 4.663 4.740 0.000 0.000 0.196 287 N C 0.443 175.971 175.510 0.030 0.000 1.114 287 N CA -0.155 52.890 53.050 -0.008 0.000 0.859 287 N CB -0.889 37.600 38.487 0.003 0.000 0.982 287 N HN 0.228 nan 8.380 nan 0.000 0.493 288 N N 0.433 119.175 118.700 0.070 0.000 2.716 288 N HA -0.207 4.533 4.740 0.000 0.000 0.250 288 N C -0.585 174.951 175.510 0.043 0.000 1.033 288 N CA 0.739 53.836 53.050 0.077 0.000 0.727 288 N CB -1.609 36.927 38.487 0.082 0.000 0.950 288 N HN 0.624 nan 8.380 nan 0.000 0.541 289 A N 0.086 122.933 122.820 0.044 0.000 2.567 289 A HA 0.442 4.762 4.320 0.000 0.000 0.240 289 A C 1.808 179.404 177.584 0.020 0.000 1.053 289 A CA 1.013 53.070 52.037 0.033 0.000 0.755 289 A CB -0.484 18.541 19.000 0.043 0.000 0.978 289 A HN 1.600 nan 8.150 nan 0.000 0.507 290 G N 2.285 111.095 108.800 0.017 0.000 2.166 290 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 290 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 290 G C 0.433 175.338 174.900 0.009 0.000 0.986 290 G CA 0.617 45.724 45.100 0.011 0.000 0.683 290 G HN 1.616 nan 8.290 nan 0.000 0.527 291 N N -1.186 117.524 118.700 0.017 0.000 2.725 291 N HA -0.199 4.541 4.740 0.000 0.000 0.249 291 N C 0.339 175.869 175.510 0.033 0.000 1.103 291 N CA 1.628 54.702 53.050 0.041 0.000 0.707 291 N CB -1.076 37.437 38.487 0.043 0.000 1.043 291 N HN 0.782 nan 8.380 nan 0.000 0.553 292 N N 0.375 119.012 118.700 -0.105 0.000 2.390 292 N HA 0.078 4.819 4.740 0.000 0.000 0.259 292 N C -1.325 173.849 175.510 -0.559 0.000 1.395 292 N CA -0.003 52.850 53.050 -0.329 0.000 0.852 292 N CB 0.604 39.018 38.487 -0.121 0.000 1.371 292 N HN 0.193 nan 8.380 nan 0.000 0.491 293 E N 0.145 120.060 120.200 -0.476 0.000 2.173 293 E HA 0.183 4.533 4.350 0.000 0.000 0.249 293 E C -0.482 176.085 176.600 -0.056 0.000 0.923 293 E CA -0.221 56.084 56.400 -0.158 0.000 0.754 293 E CB 0.433 30.189 29.700 0.093 0.000 1.177 293 E HN 0.510 nan 8.360 nan 0.000 0.430 294 H N -0.376 118.731 119.070 0.062 0.000 2.672 294 H HA 0.241 4.797 4.556 0.000 0.000 0.277 294 H C 0.003 175.213 175.328 -0.196 0.000 1.074 294 H CA -0.453 55.502 56.048 -0.155 0.000 1.173 294 H CB 0.575 30.182 29.762 -0.259 0.000 1.558 294 H HN 0.264 nan 8.280 nan 0.000 0.539 295 c N 0.316 119.000 118.600 0.141 0.000 2.848 295 c HA 0.805 5.375 4.570 0.000 0.000 0.317 295 c C 0.745 175.135 174.090 0.501 0.000 1.260 295 c CA -0.732 55.589 56.329 -0.012 0.000 1.656 295 c CB 1.604 43.739 42.510 -0.625 0.000 2.174 295 c HN 0.595 nan 8.230 nan 0.000 0.479 296 G N 1.450 110.524 108.800 0.458 0.000 2.571 296 G HA2 0.702 4.662 3.960 0.000 0.000 0.304 296 G HA3 0.702 4.662 3.960 0.000 0.000 0.304 296 G C -1.459 173.714 174.900 0.456 0.000 1.314 296 G CA -0.410 44.886 45.100 0.326 0.000 0.975 296 G HN 0.894 nan 8.290 nan 0.000 0.485 297 N N -0.469 118.360 118.700 0.215 0.000 2.405 297 N HA 0.542 5.282 4.740 0.000 0.000 0.285 297 N C -1.029 174.493 175.510 0.020 0.000 1.262 297 N CA -1.034 52.075 53.050 0.097 0.000 0.773 297 N CB 1.555 39.854 38.487 -0.313 0.000 1.490 297 N HN 0.366 nan 8.380 nan 0.000 0.486 298 I N 0.777 121.389 120.570 0.069 0.000 2.337 298 I HA 0.162 4.333 4.170 0.000 0.000 0.291 298 I C 1.250 177.394 176.117 0.044 0.000 1.046 298 I CA -0.163 61.230 61.300 0.155 0.000 1.324 298 I CB 0.983 39.102 38.000 0.198 0.000 1.409 298 I HN 0.747 nan 8.210 nan 0.000 0.494 299 K N 5.748 126.168 120.400 0.034 0.000 2.354 299 K HA 0.330 4.650 4.320 0.000 0.000 0.210 299 K C 0.564 177.153 176.600 -0.018 0.000 1.184 299 K CA 0.060 56.320 56.287 -0.046 0.000 0.880 299 K CB 0.495 32.956 32.500 -0.064 0.000 1.328 299 K HN 0.581 nan 8.250 nan 0.000 0.466 300 A N 3.347 126.157 122.820 -0.016 0.000 2.331 300 A HA 0.376 4.696 4.320 0.000 0.000 0.283 300 A C -2.428 175.075 177.584 -0.135 0.000 1.142 300 A CA -1.543 50.457 52.037 -0.062 0.000 0.812 300 A CB 0.391 19.351 19.000 -0.068 0.000 1.074 300 A HN 0.244 nan 8.150 nan 0.000 0.497 301 P HA 0.172 nan 4.420 nan 0.000 0.244 301 P C -0.483 176.424 177.300 -0.654 0.000 1.769 301 P CA 0.466 63.435 63.100 -0.217 0.000 1.102 301 P CB 0.133 31.848 31.700 0.025 0.000 1.937 302 S N 1.711 116.711 115.700 -1.166 0.000 2.587 302 S HA 0.275 4.745 4.470 0.000 0.000 0.269 302 S C 0.829 174.881 174.600 -0.913 0.000 1.154 302 S CA -0.706 56.924 58.200 -0.949 0.000 0.824 302 S CB 0.535 63.508 63.200 -0.378 0.000 1.118 302 S HN 0.078 nan 8.310 nan 0.000 0.462 303 L N 1.416 122.404 121.223 -0.390 0.000 2.127 303 L HA -0.023 4.317 4.340 0.000 0.000 0.211 303 L C 1.077 177.892 176.870 -0.091 0.000 1.089 303 L CA 1.187 55.988 54.840 -0.065 0.000 0.757 303 L CB -0.240 41.883 42.059 0.107 0.000 0.899 303 L HN 0.656 nan 8.230 nan 0.000 0.434 304 Q N -0.334 119.379 119.800 -0.144 0.000 2.678 304 Q HA 0.244 4.584 4.340 0.000 0.000 0.222 304 Q C 0.648 176.565 176.000 -0.138 0.000 1.281 304 Q CA 0.066 55.797 55.803 -0.121 0.000 0.994 304 Q CB 0.935 29.631 28.738 -0.070 0.000 1.452 304 Q HN 0.309 nan 8.270 nan 0.000 0.570 305 A N 2.043 124.758 122.820 -0.175 0.000 2.127 305 A HA 0.120 4.441 4.320 0.000 0.000 0.204 305 A C -0.198 177.464 177.584 0.130 0.000 1.243 305 A CA -0.198 51.799 52.037 -0.067 0.000 0.887 305 A CB 0.493 19.462 19.000 -0.051 0.000 0.933 305 A HN 0.508 nan 8.150 nan 0.000 0.479 306 W N 0.660 121.925 121.300 -0.058 0.000 2.261 306 W HA 0.596 5.257 4.660 0.001 0.000 0.323 306 W C 0.028 176.607 176.519 0.101 0.000 1.243 306 W CA -1.081 56.188 57.345 -0.126 0.000 1.210 306 W CB -0.038 29.063 29.460 -0.599 0.000 1.149 306 W HN 0.287 nan 8.180 nan 0.000 0.562 307 N N 1.698 120.590 118.700 0.320 0.000 2.240 307 N HA 0.204 4.944 4.740 0.000 0.000 0.302 307 N C -1.508 174.210 175.510 0.347 0.000 1.106 307 N CA -0.539 52.710 53.050 0.330 0.000 0.778 307 N CB 1.361 39.935 38.487 0.146 0.000 1.431 307 N HN 0.304 nan 8.380 nan 0.000 0.479 308 D N 1.325 121.950 120.400 0.375 0.000 2.225 308 D HA 0.585 5.225 4.640 0.000 0.000 0.248 308 D C -0.854 175.629 176.300 0.304 0.000 1.096 308 D CA -0.562 53.654 54.000 0.361 0.000 0.863 308 D CB 1.335 42.359 40.800 0.373 0.000 1.156 308 D HN 0.548 nan 8.370 nan 0.000 0.450 309 A N 2.734 125.786 122.820 0.387 0.000 2.527 309 A HA 0.700 5.020 4.320 0.000 0.000 0.293 309 A C -2.931 174.900 177.584 0.411 0.000 1.117 309 A CA -1.785 50.473 52.037 0.368 0.000 0.723 309 A CB 1.359 20.586 19.000 0.379 0.000 1.313 309 A HN 0.399 nan 8.150 nan 0.000 0.411 310 P HA 0.199 nan 4.420 nan 0.000 0.267 310 P C 0.492 178.019 177.300 0.378 0.000 1.205 310 P CA -0.193 63.030 63.100 0.204 0.000 0.765 310 P CB 0.403 32.180 31.700 0.129 0.000 0.828 311 c N 1.404 120.112 118.600 0.180 0.000 2.419 311 c HA -0.086 4.484 4.570 0.000 0.000 0.283 311 c C 1.737 175.955 174.090 0.214 0.000 1.373 311 c CA 0.900 57.282 56.329 0.089 0.000 1.781 311 c CB -1.238 41.222 42.510 -0.083 0.000 1.886 311 c HN 0.607 nan 8.230 nan 0.000 0.520 312 D N 0.488 121.010 120.400 0.203 0.000 2.349 312 D HA 0.013 4.653 4.640 0.000 0.000 0.224 312 D C 0.789 177.206 176.300 0.195 0.000 1.029 312 D CA 0.598 54.703 54.000 0.175 0.000 0.879 312 D CB -0.104 40.757 40.800 0.102 0.000 0.906 312 D HN 0.491 nan 8.370 nan 0.000 0.528 313 K N 1.039 121.611 120.400 0.287 0.000 2.295 313 K HA 0.166 4.486 4.320 0.000 0.000 0.270 313 K C 0.162 176.807 176.600 0.074 0.000 1.011 313 K CA 0.187 56.517 56.287 0.072 0.000 0.953 313 K CB 0.917 33.375 32.500 -0.069 0.000 0.956 313 K HN -0.144 nan 8.250 nan 0.000 0.477 314 T N 3.979 118.377 114.554 -0.259 0.000 2.733 314 T HA 0.492 4.842 4.350 0.000 0.000 0.294 314 T C -0.536 173.867 174.700 -0.495 0.000 0.956 314 T CA -0.206 61.812 62.100 -0.136 0.000 0.987 314 T CB -0.082 68.743 68.868 -0.072 0.000 0.920 314 T HN 0.257 nan 8.240 nan 0.000 0.470 315 F N 1.368 121.342 119.950 0.041 0.000 2.613 315 F HA 0.511 5.038 4.527 0.000 0.000 0.314 315 F C 0.239 176.044 175.800 0.009 0.000 1.075 315 F CA -1.555 56.322 58.000 -0.203 0.000 0.945 315 F CB 1.250 39.836 39.000 -0.691 0.000 1.310 315 F HN 0.235 nan 8.300 nan 0.000 0.467 316 L N 1.592 122.850 121.223 0.058 0.000 2.473 316 L HA 0.124 4.464 4.340 0.000 0.000 0.280 316 L C -0.594 176.420 176.870 0.240 0.000 1.266 316 L CA 0.402 55.207 54.840 -0.058 0.000 0.824 316 L CB -0.040 41.678 42.059 -0.568 0.000 1.091 316 L HN 0.586 nan 8.230 nan 0.000 0.534 317 F N -1.119 118.975 119.950 0.240 0.000 2.668 317 F HA 0.726 5.253 4.527 0.001 0.000 0.309 317 F C -1.084 174.829 175.800 0.189 0.000 1.117 317 F CA -1.245 56.941 58.000 0.311 0.000 0.951 317 F CB 1.119 40.276 39.000 0.262 0.000 1.323 317 F HN 0.048 nan 8.300 nan 0.000 0.451 318 I N 2.536 123.244 120.570 0.230 0.000 2.410 318 I HA 0.418 4.589 4.170 0.000 0.000 0.286 318 I C -0.800 175.392 176.117 0.124 0.000 1.009 318 I CA -0.548 60.660 61.300 -0.154 0.000 1.111 318 I CB 1.406 39.087 38.000 -0.533 0.000 1.262 318 I HN 0.720 nan 8.210 nan 0.000 0.443 319 c N 4.969 123.688 118.600 0.197 0.000 2.382 319 c HA 0.545 5.115 4.570 0.000 0.000 0.363 319 c C 0.307 174.579 174.090 0.303 0.000 1.213 319 c CA -0.593 55.913 56.329 0.295 0.000 2.363 319 c CB 0.996 43.745 42.510 0.398 0.000 2.397 319 c HN 0.711 nan 8.230 nan 0.000 0.573 320 K N 1.174 121.736 120.400 0.271 0.000 2.464 320 K HA 0.595 4.915 4.320 0.000 0.000 0.253 320 K C -1.230 175.438 176.600 0.114 0.000 0.933 320 K CA -0.477 55.848 56.287 0.064 0.000 0.801 320 K CB 1.134 33.588 32.500 -0.076 0.000 1.271 320 K HN 0.785 nan 8.250 nan 0.000 0.430 321 R N 3.990 124.510 120.500 0.033 0.000 2.512 321 R HA 0.327 4.668 4.340 0.000 0.000 0.291 321 R C -2.760 173.557 176.300 0.028 0.000 1.097 321 R CA -1.885 54.222 56.100 0.011 0.000 0.940 321 R CB 2.169 32.391 30.300 -0.131 0.000 1.198 321 R HN 0.518 nan 8.270 nan 0.000 0.429 322 P HA -0.060 nan 4.420 nan 0.000 0.271 322 P C -0.908 176.483 177.300 0.152 0.000 1.216 322 P CA -0.225 62.909 63.100 0.057 0.000 0.776 322 P CB 0.449 32.161 31.700 0.019 0.000 0.881 323 Y N 3.712 124.085 120.300 0.122 0.000 2.544 323 Y HA 0.214 4.764 4.550 0.000 0.000 0.330 323 Y C -0.671 175.270 175.900 0.069 0.000 1.136 323 Y CA 0.044 58.249 58.100 0.176 0.000 1.417 323 Y CB 0.207 38.780 38.460 0.188 0.000 1.229 323 Y HN 0.081 nan 8.280 nan 0.000 0.532 324 V N 9.461 129.054 119.914 -0.535 0.000 2.443 324 V HA 0.338 4.458 4.120 0.000 0.000 0.293 324 V C -1.767 173.889 176.094 -0.731 0.000 1.021 324 V CA -1.513 60.457 62.300 -0.549 0.000 0.848 324 V CB 1.121 32.794 31.823 -0.251 0.000 0.998 324 V HN 0.811 nan 8.190 nan 0.000 0.424 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.856 63.100 -0.407 0.000 0.800 325 P CB 0.000 31.569 31.700 -0.218 0.000 0.726