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 3p7h_1_B DATA FIRST_RESID 196 DATA SEQUENCE SQGWKYFKGN FYYFSLIPKT WYSAEQFcVS RNSHLTSVTS ESEQEFLYKT DATA SEQUENCE AGGLIYWIGL TKAGXEGDWS WVDDTPFNKV QSVRFWIPGE 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 0.000 174.786 174.600 0.311 0.000 1.055 196 S CA 0.000 58.353 58.200 0.255 0.000 1.107 196 S CB 0.000 63.418 63.200 0.364 0.000 0.593 197 Q N 0.906 120.856 119.800 0.251 0.000 2.308 197 Q HA 0.527 4.867 4.340 0.000 0.000 0.207 197 Q C 1.320 177.487 176.000 0.278 0.000 1.035 197 Q CA 0.898 56.842 55.803 0.235 0.000 1.008 197 Q CB 0.599 29.424 28.738 0.146 0.000 1.168 197 Q HN 1.769 nan 8.270 nan 0.000 0.565 198 G N -0.365 108.562 108.800 0.211 0.000 2.157 198 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 198 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 198 G C -0.755 174.226 174.900 0.134 0.000 0.979 198 G CA -0.086 45.073 45.100 0.099 0.000 0.650 198 G HN 0.440 nan 8.290 nan 0.000 0.529 199 W N 1.605 123.104 121.300 0.331 0.000 2.316 199 W HA 0.655 5.315 4.660 -0.000 0.000 0.308 199 W C 0.574 177.397 176.519 0.507 0.000 1.106 199 W CA -0.735 56.863 57.345 0.423 0.000 1.262 199 W CB 0.939 30.545 29.460 0.242 0.000 1.233 199 W HN -0.031 nan 8.180 nan 0.000 0.447 200 K N 3.367 124.242 120.400 0.792 0.000 2.159 200 K HA 0.291 4.611 4.320 0.000 0.000 0.266 200 K C -1.128 175.930 176.600 0.763 0.000 0.975 200 K CA -1.157 55.545 56.287 0.692 0.000 0.865 200 K CB 1.793 34.633 32.500 0.566 0.000 1.087 200 K HN 0.335 nan 8.250 nan 0.000 0.446 201 Y N 2.873 123.385 120.300 0.352 0.000 2.308 201 Y HA 0.420 4.970 4.550 0.000 0.000 0.329 201 Y C -1.219 174.647 175.900 -0.057 0.000 1.111 201 Y CA -0.845 57.223 58.100 -0.053 0.000 1.179 201 Y CB 0.634 38.906 38.460 -0.314 0.000 1.201 201 Y HN 0.558 nan 8.280 nan 0.000 0.483 202 F N 6.160 125.481 119.950 -1.049 0.000 2.722 202 F HA 0.301 4.828 4.527 -0.000 0.000 0.336 202 F C -0.710 174.565 175.800 -0.875 0.000 1.216 202 F CA -1.304 56.082 58.000 -1.024 0.000 1.065 202 F CB 0.921 39.055 39.000 -1.444 0.000 1.325 202 F HN 0.629 nan 8.300 nan 0.000 0.524 203 K N 4.957 124.535 120.400 -1.370 0.000 3.451 203 K HA -0.187 4.133 4.320 0.000 0.000 0.273 203 K C 0.885 177.157 176.600 -0.546 0.000 0.944 203 K CA 1.062 56.796 56.287 -0.921 0.000 0.734 203 K CB -1.513 30.361 32.500 -1.044 0.000 1.437 203 K HN 1.537 nan 8.250 nan 0.000 0.454 204 G N -0.502 107.976 108.800 -0.537 0.000 2.179 204 G HA2 -0.292 3.669 3.960 0.000 0.000 0.260 204 G HA3 -0.292 3.669 3.960 0.000 0.000 0.260 204 G C -0.144 174.707 174.900 -0.081 0.000 0.977 204 G CA 0.350 45.384 45.100 -0.110 0.000 0.641 204 G HN 0.494 nan 8.290 nan 0.000 0.533 205 N N -0.669 117.850 118.700 -0.301 0.000 2.265 205 N HA 0.668 5.408 4.740 0.000 0.000 0.300 205 N C -1.166 174.206 175.510 -0.230 0.000 1.148 205 N CA -0.485 52.453 53.050 -0.187 0.000 0.772 205 N CB 1.393 39.736 38.487 -0.240 0.000 1.434 205 N HN -0.004 nan 8.380 nan 0.000 0.481 206 F N 1.113 121.133 119.950 0.116 0.000 2.399 206 F HA 0.436 4.963 4.527 -0.000 0.000 0.334 206 F C -0.177 175.835 175.800 0.353 0.000 1.097 206 F CA -0.357 57.869 58.000 0.377 0.000 1.076 206 F CB 0.810 40.039 39.000 0.382 0.000 1.162 206 F HN 0.306 nan 8.300 nan 0.000 0.495 207 Y N 1.451 122.241 120.300 0.815 0.000 2.409 207 Y HA 0.395 4.945 4.550 0.000 0.000 0.343 207 Y C -1.124 174.994 175.900 0.362 0.000 0.973 207 Y CA -1.194 57.246 58.100 0.567 0.000 1.064 207 Y CB 1.652 40.399 38.460 0.479 0.000 1.207 207 Y HN 0.482 nan 8.280 nan 0.000 0.452 208 Y N 3.445 123.646 120.300 -0.164 0.000 2.328 208 Y HA 0.535 5.085 4.550 0.000 0.000 0.337 208 Y C -1.693 173.951 175.900 -0.426 0.000 0.966 208 Y CA -1.685 56.067 58.100 -0.580 0.000 1.136 208 Y CB 0.582 38.220 38.460 -1.371 0.000 1.170 208 Y HN 0.530 nan 8.280 nan 0.000 0.470 209 F N 5.156 124.703 119.950 -0.671 0.000 2.334 209 F HA 0.296 4.823 4.527 0.000 0.000 0.367 209 F C 0.681 176.030 175.800 -0.752 0.000 1.115 209 F CA -0.686 56.954 58.000 -0.599 0.000 1.116 209 F CB 1.000 39.682 39.000 -0.530 0.000 1.230 209 F HN 0.545 nan 8.300 nan 0.000 0.484 210 S N 3.698 119.034 115.700 -0.607 0.000 2.584 210 S HA 0.295 4.765 4.470 0.000 0.000 0.270 210 S C 0.677 175.029 174.600 -0.414 0.000 1.346 210 S CA -0.584 57.137 58.200 -0.799 0.000 1.018 210 S CB 0.946 63.212 63.200 -1.558 0.000 0.899 210 S HN 0.713 nan 8.310 nan 0.000 0.542 211 L N 0.429 121.446 121.223 -0.343 0.000 2.515 211 L HA 0.430 4.770 4.340 0.000 0.000 0.223 211 L C 0.041 176.824 176.870 -0.145 0.000 1.079 211 L CA 0.227 54.955 54.840 -0.188 0.000 0.857 211 L CB -0.058 41.924 42.059 -0.127 0.000 1.050 211 L HN 0.585 nan 8.230 nan 0.000 0.476 212 I N 1.784 122.256 120.570 -0.163 0.000 2.378 212 I HA 0.282 4.452 4.170 0.000 0.000 0.291 212 I C -2.244 173.894 176.117 0.034 0.000 0.992 212 I CA -2.030 59.238 61.300 -0.054 0.000 1.154 212 I CB 2.053 40.043 38.000 -0.018 0.000 1.315 212 I HN -0.227 nan 8.210 nan 0.000 0.448 213 P HA 0.291 nan 4.420 nan 0.000 0.279 213 P C -1.257 176.177 177.300 0.224 0.000 1.239 213 P CA -0.403 62.786 63.100 0.148 0.000 0.789 213 P CB 1.105 32.824 31.700 0.032 0.000 0.933 214 K N 0.247 120.857 120.400 0.350 0.000 2.509 214 K HA 0.409 4.730 4.320 0.000 0.000 0.266 214 K C 0.153 176.979 176.600 0.376 0.000 0.987 214 K CA -0.732 55.705 56.287 0.249 0.000 0.868 214 K CB 1.647 34.187 32.500 0.067 0.000 1.421 214 K HN 0.442 nan 8.250 nan 0.000 0.444 215 T N -2.240 112.463 114.554 0.247 0.000 2.734 215 T HA -0.050 4.300 4.350 0.000 0.000 0.314 215 T C 0.978 175.720 174.700 0.069 0.000 1.057 215 T CA -0.137 62.138 62.100 0.292 0.000 1.047 215 T CB 0.405 69.386 68.868 0.188 0.000 0.991 215 T HN 0.779 nan 8.240 nan 0.000 0.540 216 W N 0.778 121.800 121.300 -0.463 0.000 2.335 216 W HA -0.169 4.490 4.660 -0.000 0.000 0.311 216 W C 2.160 178.449 176.519 -0.384 0.000 1.213 216 W CA 1.381 58.132 57.345 -0.989 0.000 1.274 216 W CB -0.558 28.180 29.460 -1.205 0.000 1.148 216 W HN 0.849 nan 8.180 nan 0.000 0.498 217 Y N 0.439 120.710 120.300 -0.048 0.000 2.286 217 Y HA -0.088 4.462 4.550 0.000 0.000 0.293 217 Y C 2.629 178.403 175.900 -0.211 0.000 1.124 217 Y CA 2.205 60.243 58.100 -0.103 0.000 1.178 217 Y CB -0.826 37.713 38.460 0.132 0.000 1.010 217 Y HN -0.184 nan 8.280 nan 0.000 0.536 218 S N 0.187 115.769 115.700 -0.197 0.000 2.383 218 S HA -0.214 4.256 4.470 0.000 0.000 0.229 218 S C 2.228 176.581 174.600 -0.411 0.000 1.030 218 S CA 1.022 59.075 58.200 -0.245 0.000 1.002 218 S CB -0.692 62.472 63.200 -0.060 0.000 0.829 218 S HN 0.637 nan 8.310 nan 0.000 0.467 219 A N 1.444 123.928 122.820 -0.560 0.000 1.877 219 A HA -0.151 4.169 4.320 0.000 0.000 0.216 219 A C 2.010 179.112 177.584 -0.804 0.000 1.186 219 A CA 1.983 53.410 52.037 -1.017 0.000 0.620 219 A CB -0.770 17.666 19.000 -0.940 0.000 0.822 219 A HN 0.485 nan 8.150 nan 0.000 0.443 220 E N 0.053 119.769 120.200 -0.807 0.000 2.085 220 E HA -0.226 4.124 4.350 0.000 0.000 0.194 220 E C 2.110 178.410 176.600 -0.499 0.000 0.994 220 E CA 1.873 57.875 56.400 -0.664 0.000 0.801 220 E CB -0.321 28.869 29.700 -0.850 0.000 0.743 220 E HN 0.600 nan 8.360 nan 0.000 0.453 221 Q N -0.696 118.734 119.800 -0.617 0.000 2.084 221 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 221 Q C 2.196 178.049 176.000 -0.246 0.000 0.978 221 Q CA 1.450 56.996 55.803 -0.429 0.000 0.844 221 Q CB -0.504 27.972 28.738 -0.436 0.000 0.898 221 Q HN 0.424 nan 8.270 nan 0.000 0.426 222 F N 0.920 120.661 119.950 -0.348 0.000 2.095 222 F HA -0.275 4.252 4.527 0.000 0.000 0.298 222 F C 2.387 178.105 175.800 -0.136 0.000 1.104 222 F CA 1.435 59.311 58.000 -0.207 0.000 1.232 222 F CB -0.341 38.541 39.000 -0.197 0.000 0.987 222 F HN 0.059 nan 8.300 nan 0.000 0.475 223 c N -0.516 118.084 118.600 0.000 0.000 2.429 223 c HA -0.148 4.422 4.570 0.000 0.000 0.277 223 c C 2.832 176.824 174.090 -0.163 0.000 1.262 223 c CA 0.991 57.327 56.329 0.012 0.000 1.733 223 c CB -1.259 41.288 42.510 0.063 0.000 2.010 223 c HN 0.423 nan 8.230 nan 0.000 0.483 224 V N 1.982 121.755 119.914 -0.235 0.000 2.343 224 V HA -0.186 3.934 4.120 0.000 0.000 0.247 224 V C 2.603 178.555 176.094 -0.237 0.000 1.051 224 V CA 2.496 64.636 62.300 -0.267 0.000 1.036 224 V CB -0.889 30.801 31.823 -0.221 0.000 0.654 224 V HN 0.771 nan 8.190 nan 0.000 0.451 225 S N 0.114 115.655 115.700 -0.264 0.000 2.507 225 S HA -0.093 4.377 4.470 0.000 0.000 0.235 225 S C 1.533 175.954 174.600 -0.299 0.000 0.988 225 S CA 0.627 58.665 58.200 -0.269 0.000 0.944 225 S CB -0.205 62.813 63.200 -0.302 0.000 0.762 225 S HN 0.518 nan 8.310 nan 0.000 0.526 226 R N 1.312 121.626 120.500 -0.310 0.000 2.586 226 R HA 0.298 4.638 4.340 0.000 0.000 0.336 226 R C 0.063 176.266 176.300 -0.162 0.000 1.060 226 R CA 0.097 56.071 56.100 -0.210 0.000 1.079 226 R CB -1.277 28.947 30.300 -0.127 0.000 1.317 226 R HN 0.486 nan 8.270 nan 0.000 0.568 227 N N 0.995 119.582 118.700 -0.189 0.000 2.758 227 N HA -0.190 4.550 4.740 0.000 0.000 0.248 227 N C -1.057 174.340 175.510 -0.189 0.000 1.076 227 N CA 0.923 53.858 53.050 -0.193 0.000 0.696 227 N CB -0.816 37.558 38.487 -0.189 0.000 0.979 227 N HN 0.496 nan 8.380 nan 0.000 0.550 228 S N -1.843 113.738 115.700 -0.197 0.000 2.776 228 S HA 0.704 5.174 4.470 0.000 0.000 0.292 228 S C -1.019 173.399 174.600 -0.303 0.000 1.187 228 S CA -0.963 57.165 58.200 -0.119 0.000 0.834 228 S CB 2.377 65.674 63.200 0.162 0.000 1.199 228 S HN 0.216 nan 8.310 nan 0.000 0.514 229 H N -0.544 118.568 119.070 0.070 0.000 2.928 229 H HA 0.463 5.019 4.556 0.000 0.000 0.371 229 H C -0.734 174.636 175.328 0.070 0.000 1.186 229 H CA -0.724 55.348 56.048 0.040 0.000 1.134 229 H CB 1.405 31.197 29.762 0.051 0.000 1.824 229 H HN 0.557 nan 8.280 nan 0.000 0.554 230 L N 1.623 122.943 121.223 0.163 0.000 2.615 230 L HA -0.080 4.260 4.340 0.000 0.000 0.284 230 L C 1.230 178.223 176.870 0.205 0.000 1.237 230 L CA 0.702 55.628 54.840 0.144 0.000 0.905 230 L CB 0.155 42.212 42.059 -0.003 0.000 1.149 230 L HN 0.525 nan 8.230 nan 0.000 0.499 231 T N 2.770 117.433 114.554 0.183 0.000 2.940 231 T HA 0.123 4.473 4.350 0.000 0.000 0.309 231 T C 0.447 175.162 174.700 0.025 0.000 1.056 231 T CA -0.630 61.544 62.100 0.123 0.000 1.137 231 T CB 0.344 69.320 68.868 0.181 0.000 0.976 231 T HN 0.746 nan 8.240 nan 0.000 0.547 232 S N 3.028 118.595 115.700 -0.222 0.000 2.652 232 S HA 0.665 5.135 4.470 0.000 0.000 0.270 232 S C -0.584 173.554 174.600 -0.770 0.000 1.243 232 S CA -0.899 56.711 58.200 -0.983 0.000 0.999 232 S CB 1.393 63.972 63.200 -1.034 0.000 0.973 232 S HN 0.573 nan 8.310 nan 0.000 0.544 233 V N 1.463 120.714 119.914 -1.105 0.000 2.447 233 V HA 0.501 4.621 4.120 0.000 0.000 0.292 233 V C 0.480 176.517 176.094 -0.096 0.000 1.021 233 V CA -0.291 61.839 62.300 -0.284 0.000 0.850 233 V CB 1.129 33.016 31.823 0.107 0.000 1.005 233 V HN 1.178 nan 8.190 nan 0.000 0.426 234 T N -0.997 113.536 114.554 -0.035 0.000 3.231 234 T HA 0.405 4.755 4.350 0.000 0.000 0.292 234 T C 0.228 175.026 174.700 0.163 0.000 1.001 234 T CA 0.293 62.447 62.100 0.089 0.000 0.920 234 T CB 0.163 69.035 68.868 0.007 0.000 1.140 234 T HN 0.910 nan 8.240 nan 0.000 0.525 235 S N -0.836 114.969 115.700 0.174 0.000 2.567 235 S HA 0.427 4.897 4.470 0.000 0.000 0.270 235 S C 0.334 175.076 174.600 0.236 0.000 1.152 235 S CA -0.877 57.456 58.200 0.222 0.000 0.835 235 S CB 1.485 64.774 63.200 0.148 0.000 1.115 235 S HN 0.008 nan 8.310 nan 0.000 0.459 236 E N 1.429 121.819 120.200 0.316 0.000 2.049 236 E HA -0.193 4.157 4.350 0.000 0.000 0.198 236 E C 2.188 178.872 176.600 0.140 0.000 1.007 236 E CA 2.036 58.601 56.400 0.275 0.000 0.809 236 E CB -0.301 29.527 29.700 0.214 0.000 0.749 236 E HN 0.816 nan 8.360 nan 0.000 0.450 237 S N 0.690 116.479 115.700 0.148 0.000 2.382 237 S HA -0.224 4.246 4.470 0.000 0.000 0.228 237 S C 2.015 176.678 174.600 0.105 0.000 1.027 237 S CA 1.486 59.787 58.200 0.169 0.000 0.991 237 S CB -0.212 63.142 63.200 0.257 0.000 0.823 237 S HN 0.299 nan 8.310 nan 0.000 0.469 238 E N 1.072 121.356 120.200 0.140 0.000 2.047 238 E HA -0.257 4.093 4.350 0.000 0.000 0.191 238 E C 2.326 178.850 176.600 -0.127 0.000 0.987 238 E CA 1.287 57.695 56.400 0.014 0.000 0.799 238 E CB -0.313 29.484 29.700 0.161 0.000 0.752 238 E HN 0.624 nan 8.360 nan 0.000 0.449 239 Q N 1.157 120.857 119.800 -0.165 0.000 2.112 239 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 239 Q C 1.941 177.906 176.000 -0.059 0.000 0.987 239 Q CA 2.316 57.986 55.803 -0.222 0.000 0.858 239 Q CB -0.186 28.194 28.738 -0.597 0.000 0.905 239 Q HN 0.404 nan 8.270 nan 0.000 0.420 240 E N -1.099 119.069 120.200 -0.054 0.000 2.051 240 E HA -0.210 4.140 4.350 0.000 0.000 0.192 240 E C 1.751 178.050 176.600 -0.502 0.000 0.991 240 E CA 1.119 57.399 56.400 -0.200 0.000 0.799 240 E CB -0.377 29.283 29.700 -0.066 0.000 0.748 240 E HN 0.491 nan 8.360 nan 0.000 0.449 241 F N 1.533 121.128 119.950 -0.592 0.000 2.091 241 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 241 F C 1.862 177.319 175.800 -0.572 0.000 1.103 241 F CA 1.637 59.184 58.000 -0.756 0.000 1.228 241 F CB -0.346 37.809 39.000 -1.408 0.000 0.984 241 F HN 0.024 nan 8.300 nan 0.000 0.477 242 L N -0.727 120.124 121.223 -0.620 0.000 2.072 242 L HA -0.211 4.130 4.340 0.000 0.000 0.205 242 L C 2.598 179.288 176.870 -0.301 0.000 1.079 242 L CA 1.632 56.181 54.840 -0.485 0.000 0.752 242 L CB -1.158 40.779 42.059 -0.202 0.000 0.906 242 L HN 0.442 nan 8.230 nan 0.000 0.436 243 Y N -0.257 119.907 120.300 -0.225 0.000 2.314 243 Y HA -0.034 4.516 4.550 0.000 0.000 0.293 243 Y C 2.270 178.066 175.900 -0.174 0.000 1.129 243 Y CA 0.538 58.554 58.100 -0.139 0.000 1.201 243 Y CB -0.596 37.812 38.460 -0.086 0.000 0.999 243 Y HN -0.086 nan 8.280 nan 0.000 0.541 244 K N 0.310 120.243 120.400 -0.778 0.000 2.025 244 K HA -0.089 4.231 4.320 0.000 0.000 0.207 244 K C 1.992 178.323 176.600 -0.448 0.000 1.049 244 K CA 1.926 57.864 56.287 -0.582 0.000 0.933 244 K CB -0.533 31.583 32.500 -0.640 0.000 0.714 244 K HN 0.366 nan 8.250 nan 0.000 0.438 245 T N 1.503 115.671 114.554 -0.643 0.000 2.759 245 T HA -0.146 4.205 4.350 0.000 0.000 0.269 245 T C 1.999 176.288 174.700 -0.685 0.000 1.042 245 T CA 1.347 62.954 62.100 -0.822 0.000 1.140 245 T CB -0.240 67.776 68.868 -1.421 0.000 0.864 245 T HN 0.318 nan 8.240 nan 0.000 0.455 246 A N 0.960 123.543 122.820 -0.394 0.000 1.972 246 A HA 0.309 4.630 4.320 0.000 0.000 0.219 246 A C 2.117 179.730 177.584 0.049 0.000 1.169 246 A CA 1.307 53.319 52.037 -0.042 0.000 0.635 246 A CB -1.312 17.779 19.000 0.152 0.000 0.810 246 A HN 0.855 nan 8.150 nan 0.000 0.446 247 G N -1.855 106.915 108.800 -0.050 0.000 2.356 247 G HA2 0.125 4.085 3.960 0.000 0.000 0.296 247 G HA3 0.125 4.085 3.960 0.000 0.000 0.296 247 G C 1.473 176.386 174.900 0.021 0.000 1.022 247 G CA 1.039 46.120 45.100 -0.032 0.000 0.961 247 G HN 2.119 nan 8.290 nan 0.000 0.510 248 G N -2.285 106.550 108.800 0.059 0.000 2.176 248 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 248 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 248 G C 0.469 175.384 174.900 0.025 0.000 0.979 248 G CA 0.611 45.735 45.100 0.041 0.000 0.641 248 G HN 1.292 nan 8.290 nan 0.000 0.530 249 L N 0.486 121.738 121.223 0.048 0.000 2.421 249 L HA 0.637 4.977 4.340 0.000 0.000 0.263 249 L C 0.947 177.756 176.870 -0.100 0.000 1.122 249 L CA -1.044 53.752 54.840 -0.072 0.000 0.804 249 L CB 1.095 43.042 42.059 -0.187 0.000 1.150 249 L HN 0.057 nan 8.230 nan 0.000 0.457 250 I N 1.336 121.756 120.570 -0.249 0.000 2.331 250 I HA 0.252 4.422 4.170 0.000 0.000 0.292 250 I C -1.106 174.743 176.117 -0.446 0.000 0.998 250 I CA -0.257 60.868 61.300 -0.291 0.000 1.267 250 I CB 0.553 38.319 38.000 -0.389 0.000 1.386 250 I HN 0.349 nan 8.210 nan 0.000 0.476 251 Y N 3.859 124.045 120.300 -0.190 0.000 2.361 251 Y HA 0.287 4.837 4.550 0.000 0.000 0.337 251 Y C -0.465 175.417 175.900 -0.031 0.000 0.965 251 Y CA -0.792 57.263 58.100 -0.075 0.000 1.091 251 Y CB 1.228 39.684 38.460 -0.007 0.000 1.182 251 Y HN 0.502 nan 8.280 nan 0.000 0.450 252 W N 5.883 127.337 121.300 0.257 0.000 2.409 252 W HA 0.204 4.865 4.660 0.001 0.000 0.338 252 W C 0.377 177.049 176.519 0.255 0.000 1.273 252 W CA -0.204 57.316 57.345 0.293 0.000 1.299 252 W CB 0.256 29.941 29.460 0.374 0.000 1.192 252 W HN 0.391 nan 8.180 nan 0.000 0.565 253 I N -0.134 120.769 120.570 0.555 0.000 3.436 253 I HA 0.740 4.910 4.170 0.000 0.000 0.296 253 I C 1.178 177.630 176.117 0.559 0.000 1.143 253 I CA -1.250 60.288 61.300 0.396 0.000 1.009 253 I CB 1.214 39.343 38.000 0.215 0.000 1.301 253 I HN 0.467 nan 8.210 nan 0.000 0.503 254 G N 1.748 110.876 108.800 0.547 0.000 3.234 254 G HA2 0.180 4.140 3.960 0.000 0.000 0.221 254 G HA3 0.180 4.140 3.960 0.000 0.000 0.221 254 G C 0.112 175.452 174.900 0.733 0.000 1.229 254 G CA 0.007 45.518 45.100 0.685 0.000 0.909 254 G HN 0.285 nan 8.290 nan 0.000 0.510 255 L N 1.089 122.572 121.223 0.434 0.000 2.319 255 L HA 0.648 4.988 4.340 0.000 0.000 0.280 255 L C 0.093 176.975 176.870 0.020 0.000 1.099 255 L CA 0.168 54.971 54.840 -0.061 0.000 0.828 255 L CB 1.402 43.205 42.059 -0.427 0.000 1.150 255 L HN -0.028 nan 8.230 nan 0.000 0.442 256 T N 4.163 118.721 114.554 0.006 0.000 3.047 256 T HA 0.298 4.648 4.350 0.000 0.000 0.340 256 T C -0.800 173.715 174.700 -0.309 0.000 1.421 256 T CA -0.841 61.108 62.100 -0.252 0.000 1.090 256 T CB 0.839 69.225 68.868 -0.803 0.000 1.292 256 T HN 0.545 nan 8.240 nan 0.000 0.480 257 K N 1.941 121.986 120.400 -0.592 0.000 2.382 257 K HA 0.661 4.981 4.320 0.000 0.000 0.275 257 K C -0.177 176.160 176.600 -0.440 0.000 1.009 257 K CA -0.287 55.569 56.287 -0.719 0.000 0.970 257 K CB 0.911 32.893 32.500 -0.864 0.000 0.934 257 K HN 0.671 nan 8.250 nan 0.000 0.479 258 A N 1.427 124.029 122.820 -0.363 0.000 2.602 258 A HA 0.792 5.112 4.320 0.000 0.000 0.290 258 A C -0.337 177.125 177.584 -0.203 0.000 1.114 258 A CA -0.140 51.758 52.037 -0.232 0.000 0.683 258 A CB 1.402 20.314 19.000 -0.146 0.000 1.281 258 A HN 0.839 nan 8.150 nan 0.000 0.416 262 G N 2.799 111.441 108.800 -0.265 0.000 2.225 262 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 262 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 262 G C -0.321 174.284 174.900 -0.491 0.000 1.060 262 G CA 0.554 45.413 45.100 -0.401 0.000 0.833 262 G HN 0.098 nan 8.290 nan 0.000 0.498 263 D N -0.581 119.603 120.400 -0.360 0.000 2.399 263 D HA 0.240 4.880 4.640 0.000 0.000 0.241 263 D C 1.023 177.016 176.300 -0.512 0.000 1.133 263 D CA 0.096 53.889 54.000 -0.345 0.000 0.890 263 D CB 0.497 41.206 40.800 -0.153 0.000 1.201 263 D HN 0.358 nan 8.370 nan 0.000 0.432 264 W N 1.105 122.105 121.300 -0.500 0.000 2.148 264 W HA 0.159 4.819 4.660 0.001 0.000 0.347 264 W C 1.100 177.067 176.519 -0.919 0.000 1.288 264 W CA 0.057 56.914 57.345 -0.813 0.000 1.252 264 W CB 0.434 29.193 29.460 -1.169 0.000 1.156 264 W HN 0.252 nan 8.180 nan 0.000 0.580 265 S N 0.901 116.332 115.700 -0.448 0.000 2.625 265 S HA 0.598 5.069 4.470 0.000 0.000 0.271 265 S C -1.723 172.761 174.600 -0.194 0.000 1.161 265 S CA -1.356 56.703 58.200 -0.234 0.000 0.820 265 S CB 0.977 64.130 63.200 -0.077 0.000 1.137 265 S HN 0.452 nan 8.310 nan 0.000 0.470 266 W N 0.783 122.220 121.300 0.229 0.000 2.478 266 W HA 0.586 5.246 4.660 -0.000 0.000 0.318 266 W C 1.319 177.929 176.519 0.152 0.000 1.062 266 W CA -0.848 56.623 57.345 0.210 0.000 1.210 266 W CB 1.806 31.390 29.460 0.207 0.000 1.325 266 W HN 0.613 nan 8.180 nan 0.000 0.496 267 V N 3.064 123.247 119.914 0.448 0.000 2.594 267 V HA -0.267 3.854 4.120 0.000 0.000 0.253 267 V C 1.690 177.770 176.094 -0.023 0.000 1.069 267 V CA 2.619 65.089 62.300 0.283 0.000 1.082 267 V CB -0.387 31.685 31.823 0.414 0.000 0.680 267 V HN 0.723 nan 8.190 nan 0.000 0.469 268 D N -1.605 118.760 120.400 -0.059 0.000 2.363 268 D HA -0.069 4.572 4.640 0.000 0.000 0.226 268 D C 0.799 177.042 176.300 -0.095 0.000 1.020 268 D CA 0.817 54.613 54.000 -0.341 0.000 0.892 268 D CB -0.348 40.383 40.800 -0.116 0.000 0.900 268 D HN 0.538 nan 8.370 nan 0.000 0.531 269 D N -1.279 119.158 120.400 0.061 0.000 3.028 269 D HA -0.151 4.489 4.640 0.000 0.000 0.207 269 D C -0.566 175.835 176.300 0.168 0.000 1.100 269 D CA 1.142 55.213 54.000 0.118 0.000 0.995 269 D CB -2.215 38.620 40.800 0.058 0.000 1.108 269 D HN 0.304 nan 8.370 nan 0.000 0.421 270 T N 2.310 116.981 114.554 0.195 0.000 2.866 270 T HA 0.221 4.572 4.350 0.000 0.000 0.293 270 T C -2.156 172.774 174.700 0.383 0.000 1.005 270 T CA -0.424 61.805 62.100 0.216 0.000 1.162 270 T CB 0.853 69.778 68.868 0.095 0.000 0.968 270 T HN -0.025 nan 8.240 nan 0.000 0.530 271 P HA 0.120 nan 4.420 nan 0.000 0.265 271 P C -0.505 177.071 177.300 0.460 0.000 1.193 271 P CA -0.385 62.905 63.100 0.317 0.000 0.765 271 P CB 0.255 32.080 31.700 0.208 0.000 0.823 272 F N 3.624 123.756 119.950 0.304 0.000 2.445 272 F HA 0.226 4.753 4.527 -0.000 0.000 0.359 272 F C 0.659 176.621 175.800 0.270 0.000 1.101 272 F CA -0.209 57.971 58.000 0.300 0.000 1.177 272 F CB 0.250 39.309 39.000 0.098 0.000 1.110 272 F HN 0.172 nan 8.300 nan 0.000 0.522 273 N N 6.113 124.731 118.700 -0.138 0.000 2.527 273 N HA 0.070 4.810 4.740 0.000 0.000 0.236 273 N C 0.759 176.153 175.510 -0.193 0.000 0.999 273 N CA -0.136 52.881 53.050 -0.056 0.000 0.935 273 N CB 1.085 39.581 38.487 0.015 0.000 1.132 273 N HN 0.840 nan 8.380 nan 0.000 0.511 274 K N 2.804 123.243 120.400 0.064 0.000 2.097 274 K HA -0.038 4.282 4.320 0.000 0.000 0.205 274 K C 1.182 177.856 176.600 0.122 0.000 1.050 274 K CA 1.046 57.467 56.287 0.222 0.000 0.938 274 K CB 0.086 32.822 32.500 0.394 0.000 0.718 274 K HN 0.249 nan 8.250 nan 0.000 0.442 275 V N 1.621 121.580 119.914 0.074 0.000 2.282 275 V HA -0.277 3.843 4.120 0.000 0.000 0.249 275 V C 2.332 178.411 176.094 -0.025 0.000 1.057 275 V CA 1.902 64.222 62.300 0.032 0.000 1.032 275 V CB -0.473 31.367 31.823 0.028 0.000 0.645 275 V HN 0.480 nan 8.190 nan 0.000 0.447 276 Q N -0.751 119.022 119.800 -0.045 0.000 2.432 276 Q HA 0.045 4.385 4.340 0.000 0.000 0.205 276 Q C 2.209 178.071 176.000 -0.230 0.000 0.945 276 Q CA 0.891 56.632 55.803 -0.104 0.000 0.924 276 Q CB 0.119 28.846 28.738 -0.019 0.000 1.016 276 Q HN 0.630 nan 8.270 nan 0.000 0.503 277 S N -0.229 115.397 115.700 -0.124 0.000 2.535 277 S HA 0.037 4.507 4.470 0.000 0.000 0.214 277 S C 1.976 176.521 174.600 -0.091 0.000 0.980 277 S CA -0.092 58.064 58.200 -0.073 0.000 0.907 277 S CB 0.374 63.675 63.200 0.169 0.000 0.790 277 S HN 0.058 nan 8.310 nan 0.000 0.510 278 V N 3.848 123.750 119.914 -0.021 0.000 2.282 278 V HA -0.296 3.824 4.120 0.000 0.000 0.249 278 V C 2.584 178.632 176.094 -0.076 0.000 1.057 278 V CA 2.237 64.580 62.300 0.071 0.000 1.032 278 V CB -0.668 31.167 31.823 0.020 0.000 0.645 278 V HN 0.608 nan 8.190 nan 0.000 0.447 279 R N -0.535 119.745 120.500 -0.367 0.000 2.241 279 R HA -0.123 4.217 4.340 0.000 0.000 0.224 279 R C 1.770 177.774 176.300 -0.493 0.000 1.101 279 R CA 1.767 57.590 56.100 -0.461 0.000 0.995 279 R CB -0.521 29.411 30.300 -0.612 0.000 0.870 279 R HN 0.446 nan 8.270 nan 0.000 0.463 280 F N -0.729 118.922 119.950 -0.497 0.000 2.749 280 F HA 0.283 4.810 4.527 -0.000 0.000 0.300 280 F C 0.184 175.412 175.800 -0.953 0.000 1.103 280 F CA -1.425 55.971 58.000 -1.006 0.000 1.342 280 F CB -0.220 37.592 39.000 -1.980 0.000 1.098 280 F HN -0.073 nan 8.300 nan 0.000 0.586 281 W N 1.236 122.385 121.300 -0.251 0.000 2.272 281 W HA 0.430 5.090 4.660 -0.000 0.000 0.318 281 W C 0.297 176.791 176.519 -0.041 0.000 1.255 281 W CA -0.782 56.544 57.345 -0.033 0.000 1.200 281 W CB 0.294 29.778 29.460 0.039 0.000 1.170 281 W HN -0.267 nan 8.180 nan 0.000 0.549 282 I N 5.925 126.652 120.570 0.262 0.000 2.826 282 I HA -0.101 4.069 4.170 0.000 0.000 0.295 282 I C -1.587 174.613 176.117 0.139 0.000 1.213 282 I CA -1.331 60.057 61.300 0.146 0.000 1.436 282 I CB 0.022 38.103 38.000 0.134 0.000 1.348 282 I HN 0.025 nan 8.210 nan 0.000 0.570 283 P HA -0.019 nan 4.420 nan 0.000 0.264 283 P C 0.786 178.113 177.300 0.045 0.000 1.183 283 P CA 0.816 63.945 63.100 0.049 0.000 0.763 283 P CB 0.538 32.252 31.700 0.022 0.000 0.807 284 G N 1.107 109.921 108.800 0.024 0.000 2.241 284 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 284 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 284 G C 0.019 174.917 174.900 -0.004 0.000 0.998 284 G CA -0.261 44.845 45.100 0.010 0.000 0.621 284 G HN 0.542 nan 8.290 nan 0.000 0.519 285 E N 1.557 121.768 120.200 0.018 0.000 2.222 285 E HA 0.512 4.862 4.350 0.000 0.000 0.272 285 E C -2.533 173.854 176.600 -0.354 0.000 0.982 285 E CA -1.872 54.513 56.400 -0.025 0.000 0.842 285 E CB 1.923 31.750 29.700 0.213 0.000 1.144 285 E HN 0.251 nan 8.360 nan 0.000 0.397 286 P HA 0.121 nan 4.420 nan 0.000 0.279 286 P C -0.009 177.201 177.300 -0.149 0.000 1.239 286 P CA -0.232 62.600 63.100 -0.446 0.000 0.789 286 P CB 0.629 31.945 31.700 -0.640 0.000 0.933 287 N N 1.445 120.135 118.700 -0.017 0.000 2.197 287 N HA -0.045 4.695 4.740 0.000 0.000 0.201 287 N C 0.274 175.806 175.510 0.038 0.000 1.148 287 N CA -0.254 52.799 53.050 0.006 0.000 0.883 287 N CB -0.908 37.590 38.487 0.017 0.000 1.012 287 N HN 0.231 nan 8.380 nan 0.000 0.507 288 N N 0.621 119.368 118.700 0.078 0.000 2.714 288 N HA -0.198 4.542 4.740 0.000 0.000 0.253 288 N C -0.686 174.855 175.510 0.052 0.000 1.024 288 N CA 0.722 53.823 53.050 0.084 0.000 0.726 288 N CB -1.505 37.028 38.487 0.077 0.000 0.908 288 N HN 0.619 nan 8.380 nan 0.000 0.542 289 A N 0.491 123.343 122.820 0.053 0.000 2.545 289 A HA 0.478 4.798 4.320 0.000 0.000 0.253 289 A C 1.742 179.340 177.584 0.022 0.000 1.074 289 A CA 0.863 52.923 52.037 0.039 0.000 0.760 289 A CB -0.465 18.564 19.000 0.050 0.000 1.005 289 A HN 1.637 nan 8.150 nan 0.000 0.506 290 G N 2.631 111.441 108.800 0.017 0.000 2.153 290 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 290 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 290 G C 0.389 175.291 174.900 0.004 0.000 0.994 290 G CA 0.451 45.556 45.100 0.008 0.000 0.698 290 G HN 1.473 nan 8.290 nan 0.000 0.521 291 N N -1.137 117.573 118.700 0.016 0.000 2.708 291 N HA -0.191 4.549 4.740 0.000 0.000 0.249 291 N C 0.489 176.022 175.510 0.038 0.000 1.097 291 N CA 1.717 54.793 53.050 0.043 0.000 0.710 291 N CB -0.995 37.516 38.487 0.039 0.000 1.032 291 N HN 0.827 nan 8.380 nan 0.000 0.551 292 N N 0.132 118.763 118.700 -0.116 0.000 2.301 292 N HA 0.071 4.811 4.740 0.000 0.000 0.247 292 N C -1.255 173.869 175.510 -0.643 0.000 1.347 292 N CA -0.005 52.793 53.050 -0.420 0.000 0.844 292 N CB 0.622 39.008 38.487 -0.169 0.000 1.332 292 N HN 0.194 nan 8.380 nan 0.000 0.494 293 E N 0.542 120.491 120.200 -0.419 0.000 2.167 293 E HA 0.167 4.517 4.350 0.000 0.000 0.247 293 E C -0.398 176.255 176.600 0.089 0.000 0.961 293 E CA -0.305 56.038 56.400 -0.095 0.000 0.797 293 E CB 0.339 30.107 29.700 0.113 0.000 1.182 293 E HN 0.346 nan 8.360 nan 0.000 0.437 294 H N -0.283 118.813 119.070 0.043 0.000 2.672 294 H HA 0.224 4.781 4.556 0.001 0.000 0.277 294 H C 0.063 175.292 175.328 -0.165 0.000 1.074 294 H CA -0.482 55.471 56.048 -0.158 0.000 1.173 294 H CB 0.221 29.840 29.762 -0.239 0.000 1.558 294 H HN 0.270 nan 8.280 nan 0.000 0.539 295 c N 0.047 118.729 118.600 0.138 0.000 2.779 295 c HA 0.809 5.379 4.570 0.000 0.000 0.314 295 c C 0.976 175.299 174.090 0.387 0.000 1.231 295 c CA -0.794 55.507 56.329 -0.048 0.000 1.652 295 c CB 1.896 44.000 42.510 -0.677 0.000 2.198 295 c HN 0.580 nan 8.230 nan 0.000 0.483 296 G N 1.706 110.670 108.800 0.273 0.000 2.452 296 G HA2 0.652 4.612 3.960 0.000 0.000 0.324 296 G HA3 0.652 4.612 3.960 0.000 0.000 0.324 296 G C -1.096 174.008 174.900 0.341 0.000 1.214 296 G CA -0.306 44.884 45.100 0.150 0.000 0.947 296 G HN 0.892 nan 8.290 nan 0.000 0.478 297 N N 0.161 118.946 118.700 0.142 0.000 2.469 297 N HA 0.570 5.310 4.740 0.000 0.000 0.286 297 N C -1.089 174.406 175.510 -0.024 0.000 1.275 297 N CA -1.040 52.026 53.050 0.028 0.000 0.790 297 N CB 1.589 39.832 38.487 -0.407 0.000 1.446 297 N HN 0.333 nan 8.380 nan 0.000 0.501 298 I N 0.324 120.916 120.570 0.037 0.000 2.336 298 I HA 0.258 4.428 4.170 0.000 0.000 0.292 298 I C 1.021 177.167 176.117 0.049 0.000 0.991 298 I CA -0.308 61.076 61.300 0.140 0.000 1.227 298 I CB 1.448 39.565 38.000 0.195 0.000 1.366 298 I HN 0.774 nan 8.210 nan 0.000 0.466 299 K N 4.942 125.368 120.400 0.043 0.000 2.494 299 K HA 0.386 4.706 4.320 0.000 0.000 0.201 299 K C 0.413 177.015 176.600 0.003 0.000 1.338 299 K CA 0.036 56.310 56.287 -0.023 0.000 0.935 299 K CB 0.703 33.176 32.500 -0.044 0.000 1.514 299 K HN 0.615 nan 8.250 nan 0.000 0.490 300 A N 2.604 125.425 122.820 0.001 0.000 2.303 300 A HA 0.438 4.758 4.320 0.000 0.000 0.317 300 A C -2.473 175.063 177.584 -0.081 0.000 1.149 300 A CA -1.554 50.462 52.037 -0.035 0.000 0.822 300 A CB 0.405 19.375 19.000 -0.049 0.000 1.131 300 A HN 0.185 nan 8.150 nan 0.000 0.493 301 P HA 0.173 nan 4.420 nan 0.000 0.241 301 P C -0.509 176.548 177.300 -0.404 0.000 1.760 301 P CA 0.535 63.587 63.100 -0.080 0.000 1.081 301 P CB -0.013 31.700 31.700 0.021 0.000 1.975 302 S N 1.340 116.452 115.700 -0.980 0.000 2.580 302 S HA 0.174 4.644 4.470 0.000 0.000 0.281 302 S C 0.796 174.809 174.600 -0.978 0.000 1.129 302 S CA -0.670 56.967 58.200 -0.938 0.000 0.862 302 S CB 0.405 63.380 63.200 -0.375 0.000 1.090 302 S HN 0.083 nan 8.310 nan 0.000 0.451 303 L N 1.554 122.428 121.223 -0.582 0.000 2.089 303 L HA -0.119 4.221 4.340 0.000 0.000 0.213 303 L C 0.805 177.605 176.870 -0.116 0.000 1.079 303 L CA 1.378 56.125 54.840 -0.156 0.000 0.758 303 L CB -0.234 41.849 42.059 0.040 0.000 0.891 303 L HN 0.663 nan 8.230 nan 0.000 0.433 304 Q N -0.573 119.132 119.800 -0.157 0.000 2.664 304 Q HA 0.208 4.548 4.340 0.000 0.000 0.223 304 Q C 0.525 176.445 176.000 -0.133 0.000 1.298 304 Q CA 0.417 56.146 55.803 -0.124 0.000 0.965 304 Q CB 0.930 29.623 28.738 -0.074 0.000 1.510 304 Q HN 0.255 nan 8.270 nan 0.000 0.567 305 A N 1.254 123.970 122.820 -0.172 0.000 2.192 305 A HA 0.154 4.474 4.320 0.000 0.000 0.208 305 A C -0.367 177.294 177.584 0.129 0.000 1.220 305 A CA -0.271 51.731 52.037 -0.059 0.000 0.900 305 A CB 0.412 19.383 19.000 -0.048 0.000 0.937 305 A HN 0.480 nan 8.150 nan 0.000 0.487 306 W N 0.681 121.931 121.300 -0.082 0.000 2.218 306 W HA 0.571 5.232 4.660 0.000 0.000 0.326 306 W C 0.082 176.634 176.519 0.055 0.000 1.276 306 W CA -0.909 56.333 57.345 -0.171 0.000 1.210 306 W CB -0.103 28.958 29.460 -0.666 0.000 1.143 306 W HN 0.309 nan 8.180 nan 0.000 0.563 307 N N 1.827 120.697 118.700 0.282 0.000 2.225 307 N HA 0.177 4.917 4.740 0.000 0.000 0.298 307 N C -1.453 174.249 175.510 0.320 0.000 1.076 307 N CA -0.535 52.704 53.050 0.315 0.000 0.792 307 N CB 1.308 39.879 38.487 0.138 0.000 1.498 307 N HN 0.299 nan 8.380 nan 0.000 0.474 308 D N 1.709 122.354 120.400 0.408 0.000 2.256 308 D HA 0.584 5.224 4.640 0.000 0.000 0.250 308 D C -0.768 175.720 176.300 0.313 0.000 1.093 308 D CA -0.525 53.711 54.000 0.393 0.000 0.882 308 D CB 1.419 42.518 40.800 0.497 0.000 1.185 308 D HN 0.555 nan 8.370 nan 0.000 0.437 309 A N 2.335 125.383 122.820 0.379 0.000 2.594 309 A HA 0.680 5.000 4.320 0.000 0.000 0.291 309 A C -2.963 174.870 177.584 0.415 0.000 1.105 309 A CA -1.682 50.571 52.037 0.360 0.000 0.694 309 A CB 1.378 20.577 19.000 0.332 0.000 1.291 309 A HN 0.427 nan 8.150 nan 0.000 0.410 310 P HA 0.233 nan 4.420 nan 0.000 0.271 310 P C 0.593 178.112 177.300 0.365 0.000 1.220 310 P CA -0.254 62.969 63.100 0.204 0.000 0.768 310 P CB 0.386 32.163 31.700 0.129 0.000 0.848 311 c N 1.389 120.079 118.600 0.150 0.000 2.410 311 c HA -0.110 4.460 4.570 0.000 0.000 0.281 311 c C 1.678 175.884 174.090 0.192 0.000 1.318 311 c CA 0.989 57.346 56.329 0.046 0.000 1.776 311 c CB -1.299 41.162 42.510 -0.082 0.000 1.942 311 c HN 0.598 nan 8.230 nan 0.000 0.508 312 D N 0.345 120.862 120.400 0.196 0.000 2.340 312 D HA 0.042 4.682 4.640 0.000 0.000 0.220 312 D C 0.788 177.216 176.300 0.213 0.000 1.039 312 D CA 0.526 54.633 54.000 0.179 0.000 0.866 312 D CB -0.054 40.809 40.800 0.105 0.000 0.913 312 D HN 0.566 nan 8.370 nan 0.000 0.523 313 K N 1.046 121.644 120.400 0.331 0.000 2.118 313 K HA 0.220 4.540 4.320 0.000 0.000 0.264 313 K C 0.006 176.754 176.600 0.247 0.000 1.000 313 K CA -0.325 56.078 56.287 0.194 0.000 0.929 313 K CB 1.039 33.636 32.500 0.161 0.000 1.021 313 K HN -0.050 nan 8.250 nan 0.000 0.463 314 T N 0.062 114.554 114.554 -0.102 0.000 2.829 314 T HA 0.587 4.937 4.350 0.000 0.000 0.282 314 T C -0.475 173.917 174.700 -0.514 0.000 0.990 314 T CA -0.592 61.489 62.100 -0.031 0.000 1.028 314 T CB 0.277 69.146 68.868 0.002 0.000 0.951 314 T HN 0.315 nan 8.240 nan 0.000 0.460 315 F N 0.361 120.345 119.950 0.056 0.000 2.685 315 F HA 0.538 5.065 4.527 -0.000 0.000 0.315 315 F C 0.032 175.839 175.800 0.012 0.000 1.126 315 F CA -1.571 56.313 58.000 -0.194 0.000 0.950 315 F CB 1.394 39.999 39.000 -0.658 0.000 1.360 315 F HN 0.497 nan 8.300 nan 0.000 0.469 316 L N 1.449 122.715 121.223 0.071 0.000 2.473 316 L HA 0.257 4.597 4.340 0.000 0.000 0.265 316 L C -0.600 176.441 176.870 0.284 0.000 1.243 316 L CA 0.179 55.001 54.840 -0.030 0.000 0.822 316 L CB 0.045 41.805 42.059 -0.498 0.000 1.101 316 L HN 0.608 nan 8.230 nan 0.000 0.507 317 F N -1.095 119.052 119.950 0.329 0.000 2.662 317 F HA 0.759 5.286 4.527 0.000 0.000 0.312 317 F C -1.072 174.852 175.800 0.206 0.000 1.113 317 F CA -1.238 56.976 58.000 0.355 0.000 0.951 317 F CB 1.206 40.383 39.000 0.294 0.000 1.344 317 F HN 0.047 nan 8.300 nan 0.000 0.462 318 I N 2.247 122.966 120.570 0.249 0.000 2.439 318 I HA 0.429 4.599 4.170 0.000 0.000 0.285 318 I C -0.919 175.277 176.117 0.132 0.000 1.021 318 I CA -0.530 60.690 61.300 -0.133 0.000 1.091 318 I CB 1.615 39.315 38.000 -0.500 0.000 1.242 318 I HN 0.739 nan 8.210 nan 0.000 0.439 319 c N 4.497 123.216 118.600 0.199 0.000 2.382 319 c HA 0.567 5.138 4.570 0.000 0.000 0.363 319 c C 0.244 174.489 174.090 0.258 0.000 1.213 319 c CA -0.657 55.839 56.329 0.278 0.000 2.363 319 c CB 1.094 43.836 42.510 0.387 0.000 2.397 319 c HN 0.724 nan 8.230 nan 0.000 0.573 320 K N 1.443 121.978 120.400 0.224 0.000 2.471 320 K HA 0.571 4.891 4.320 0.000 0.000 0.252 320 K C -0.997 175.669 176.600 0.110 0.000 0.938 320 K CA -0.402 55.900 56.287 0.025 0.000 0.796 320 K CB 1.061 33.473 32.500 -0.147 0.000 1.161 320 K HN 0.832 nan 8.250 nan 0.000 0.425 321 R N 5.315 125.878 120.500 0.105 0.000 2.476 321 R HA 0.417 4.757 4.340 0.000 0.000 0.305 321 R C -2.520 173.817 176.300 0.062 0.000 0.965 321 R CA -1.975 54.139 56.100 0.023 0.000 0.867 321 R CB 1.432 31.599 30.300 -0.220 0.000 1.176 321 R HN 0.440 nan 8.270 nan 0.000 0.447 322 P HA -0.116 nan 4.420 nan 0.000 0.265 322 P C -1.297 176.112 177.300 0.182 0.000 1.193 322 P CA 0.093 63.236 63.100 0.073 0.000 0.765 322 P CB 0.343 32.059 31.700 0.027 0.000 0.823 323 Y N 4.351 124.727 120.300 0.126 0.000 2.359 323 Y HA 0.310 4.860 4.550 0.000 0.000 0.334 323 Y C -0.671 175.283 175.900 0.090 0.000 1.058 323 Y CA -0.339 57.880 58.100 0.199 0.000 1.244 323 Y CB 0.459 39.050 38.460 0.218 0.000 1.187 323 Y HN 0.089 nan 8.280 nan 0.000 0.510 324 V N 8.854 128.463 119.914 -0.509 0.000 2.447 324 V HA 0.337 4.457 4.120 0.000 0.000 0.292 324 V C -1.799 173.883 176.094 -0.686 0.000 1.021 324 V CA -1.690 60.307 62.300 -0.505 0.000 0.850 324 V CB 0.968 32.658 31.823 -0.222 0.000 1.005 324 V HN 0.764 nan 8.190 nan 0.000 0.426 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.833 63.100 -0.445 0.000 0.800 325 P CB 0.000 31.560 31.700 -0.234 0.000 0.726