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 3p7f_1_A DATA FIRST_RESID 198 DATA SEQUENCE GWKYFKGNFY YFSLIPKTWY SAEQFcVSRN SHLTSVTSES EQEFLYKTAG DATA SEQUENCE GLIYWIGLTK AGMEGDWSWV DDTPFNKVQS VRFWIPGEPN NAGNNEHcGN DATA SEQUENCE IKAPSLQAWN DAPcDKTFLF IcKRPYVPSE PSAW 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 198 G C 0.000 175.065 174.900 0.275 0.000 0.946 198 G CA 0.000 45.257 45.100 0.262 0.000 0.502 199 W N 2.029 123.531 121.300 0.338 0.000 2.316 199 W HA 0.627 5.288 4.660 0.001 0.000 0.311 199 W C 0.492 177.328 176.519 0.528 0.000 1.217 199 W CA -0.577 57.041 57.345 0.456 0.000 1.199 199 W CB 0.979 30.671 29.460 0.386 0.000 1.202 199 W HN -0.153 nan 8.180 nan 0.000 0.528 200 K N 3.053 123.901 120.400 0.748 0.000 2.183 200 K HA 0.266 4.587 4.320 0.002 0.000 0.274 200 K C -1.103 175.901 176.600 0.674 0.000 1.009 200 K CA -1.106 55.559 56.287 0.631 0.000 0.888 200 K CB 1.471 34.291 32.500 0.532 0.000 1.078 200 K HN 0.380 nan 8.250 nan 0.000 0.459 201 Y N 3.108 123.568 120.300 0.266 0.000 2.308 201 Y HA 0.431 4.982 4.550 0.002 0.000 0.329 201 Y C -1.256 174.602 175.900 -0.070 0.000 1.111 201 Y CA -0.936 57.100 58.100 -0.107 0.000 1.179 201 Y CB 0.637 38.883 38.460 -0.358 0.000 1.201 201 Y HN 0.544 nan 8.280 nan 0.000 0.483 202 F N 5.841 125.106 119.950 -1.142 0.000 2.651 202 F HA 0.314 4.842 4.527 0.002 0.000 0.329 202 F C -0.612 174.609 175.800 -0.964 0.000 1.186 202 F CA -1.381 55.934 58.000 -1.142 0.000 1.046 202 F CB 1.112 39.164 39.000 -1.579 0.000 1.296 202 F HN 0.615 nan 8.300 nan 0.000 0.497 203 K N 5.013 124.511 120.400 -1.504 0.000 3.834 203 K HA -0.173 4.148 4.320 0.002 0.000 0.276 203 K C 0.926 177.220 176.600 -0.509 0.000 0.850 203 K CA 1.158 56.883 56.287 -0.936 0.000 0.704 203 K CB -1.416 30.488 32.500 -0.993 0.000 1.644 203 K HN 1.432 nan 8.250 nan 0.000 0.440 204 G N -0.438 108.111 108.800 -0.418 0.000 2.179 204 G HA2 -0.285 3.676 3.960 0.002 0.000 0.260 204 G HA3 -0.285 3.676 3.960 0.002 0.000 0.260 204 G C -0.177 174.734 174.900 0.018 0.000 0.977 204 G CA 0.235 45.336 45.100 0.002 0.000 0.641 204 G HN 0.493 nan 8.290 nan 0.000 0.533 205 N N -0.660 117.914 118.700 -0.210 0.000 2.240 205 N HA 0.702 5.443 4.740 0.002 0.000 0.302 205 N C -1.062 174.334 175.510 -0.190 0.000 1.106 205 N CA -0.403 52.571 53.050 -0.127 0.000 0.778 205 N CB 1.384 39.752 38.487 -0.200 0.000 1.431 205 N HN 0.010 nan 8.380 nan 0.000 0.479 206 F N 1.020 121.034 119.950 0.107 0.000 2.425 206 F HA 0.473 5.002 4.527 0.003 0.000 0.331 206 F C -0.256 175.711 175.800 0.279 0.000 1.085 206 F CA -0.396 57.815 58.000 0.351 0.000 1.028 206 F CB 0.995 40.218 39.000 0.371 0.000 1.177 206 F HN 0.306 nan 8.300 nan 0.000 0.487 207 Y N 1.010 121.790 120.300 0.799 0.000 2.442 207 Y HA 0.371 4.922 4.550 0.002 0.000 0.344 207 Y C -1.260 174.817 175.900 0.295 0.000 0.976 207 Y CA -1.186 57.225 58.100 0.519 0.000 1.040 207 Y CB 1.721 40.433 38.460 0.419 0.000 1.228 207 Y HN 0.469 nan 8.280 nan 0.000 0.451 208 Y N 3.566 123.746 120.300 -0.200 0.000 2.334 208 Y HA 0.529 5.081 4.550 0.003 0.000 0.336 208 Y C -1.658 173.992 175.900 -0.416 0.000 0.960 208 Y CA -1.693 56.047 58.100 -0.600 0.000 1.164 208 Y CB 0.474 38.152 38.460 -1.302 0.000 1.155 208 Y HN 0.532 nan 8.280 nan 0.000 0.478 209 F N 5.261 124.767 119.950 -0.740 0.000 2.335 209 F HA 0.269 4.797 4.527 0.002 0.000 0.365 209 F C 0.742 176.044 175.800 -0.829 0.000 1.122 209 F CA -0.645 56.991 58.000 -0.606 0.000 1.151 209 F CB 0.746 39.462 39.000 -0.472 0.000 1.282 209 F HN 0.540 nan 8.300 nan 0.000 0.513 210 S N 3.465 118.711 115.700 -0.756 0.000 2.579 210 S HA 0.261 4.733 4.470 0.002 0.000 0.275 210 S C 0.554 174.889 174.600 -0.441 0.000 1.345 210 S CA -0.572 57.099 58.200 -0.881 0.000 1.031 210 S CB 0.940 63.165 63.200 -1.624 0.000 0.892 210 S HN 0.702 nan 8.310 nan 0.000 0.529 211 L N 0.769 121.796 121.223 -0.326 0.000 2.693 211 L HA 0.482 4.823 4.340 0.002 0.000 0.235 211 L C -0.142 176.651 176.870 -0.129 0.000 1.127 211 L CA 0.140 54.875 54.840 -0.176 0.000 0.914 211 L CB -0.060 41.934 42.059 -0.109 0.000 1.193 211 L HN 0.585 nan 8.230 nan 0.000 0.502 212 I N 1.340 121.827 120.570 -0.139 0.000 2.498 212 I HA 0.337 4.508 4.170 0.002 0.000 0.290 212 I C -2.347 173.794 176.117 0.039 0.000 1.032 212 I CA -1.888 59.389 61.300 -0.039 0.000 1.073 212 I CB 2.834 40.833 38.000 -0.002 0.000 1.251 212 I HN -0.219 nan 8.210 nan 0.000 0.426 213 P HA 0.355 nan 4.420 nan 0.000 0.278 213 P C -1.362 176.047 177.300 0.182 0.000 1.238 213 P CA -0.499 62.678 63.100 0.128 0.000 0.794 213 P CB 1.238 32.956 31.700 0.030 0.000 0.955 214 K N -0.011 120.553 120.400 0.273 0.000 2.509 214 K HA 0.412 4.733 4.320 0.002 0.000 0.266 214 K C 0.104 176.873 176.600 0.282 0.000 0.987 214 K CA -0.688 55.701 56.287 0.170 0.000 0.868 214 K CB 1.752 34.243 32.500 -0.015 0.000 1.421 214 K HN 0.451 nan 8.250 nan 0.000 0.444 215 T N -2.299 112.370 114.554 0.190 0.000 2.748 215 T HA -0.024 4.327 4.350 0.002 0.000 0.304 215 T C 1.010 175.748 174.700 0.065 0.000 1.041 215 T CA -0.247 62.012 62.100 0.264 0.000 1.033 215 T CB 0.439 69.408 68.868 0.168 0.000 0.995 215 T HN 0.788 nan 8.240 nan 0.000 0.536 216 W N 0.326 121.360 121.300 -0.442 0.000 2.333 216 W HA -0.184 4.477 4.660 0.002 0.000 0.316 216 W C 2.196 178.501 176.519 -0.356 0.000 1.215 216 W CA 1.387 58.164 57.345 -0.946 0.000 1.278 216 W CB -0.564 28.195 29.460 -1.168 0.000 1.154 216 W HN 0.815 nan 8.180 nan 0.000 0.486 217 Y N 0.710 121.012 120.300 0.004 0.000 2.263 217 Y HA -0.126 4.424 4.550 0.000 0.000 0.292 217 Y C 2.604 178.393 175.900 -0.184 0.000 1.130 217 Y CA 2.175 60.244 58.100 -0.052 0.000 1.179 217 Y CB -0.831 37.716 38.460 0.145 0.000 0.998 217 Y HN -0.164 nan 8.280 nan 0.000 0.532 218 S N 0.208 115.774 115.700 -0.222 0.000 2.382 218 S HA -0.182 4.289 4.470 0.002 0.000 0.228 218 S C 2.263 176.613 174.600 -0.416 0.000 1.027 218 S CA 0.941 58.971 58.200 -0.283 0.000 0.991 218 S CB -0.706 62.432 63.200 -0.103 0.000 0.823 218 S HN 0.614 nan 8.310 nan 0.000 0.469 219 A N 1.711 124.184 122.820 -0.578 0.000 1.858 219 A HA -0.161 4.160 4.320 0.002 0.000 0.216 219 A C 2.028 179.174 177.584 -0.730 0.000 1.190 219 A CA 1.979 53.387 52.037 -1.050 0.000 0.617 219 A CB -0.864 17.469 19.000 -1.112 0.000 0.827 219 A HN 0.473 nan 8.150 nan 0.000 0.443 220 E N 0.145 119.918 120.200 -0.713 0.000 2.086 220 E HA -0.271 4.081 4.350 0.002 0.000 0.200 220 E C 2.088 178.449 176.600 -0.399 0.000 1.012 220 E CA 2.204 58.274 56.400 -0.550 0.000 0.812 220 E CB -0.431 28.849 29.700 -0.699 0.000 0.743 220 E HN 0.706 nan 8.360 nan 0.000 0.453 221 Q N -1.238 118.247 119.800 -0.526 0.000 2.170 221 Q HA -0.146 4.195 4.340 0.002 0.000 0.203 221 Q C 2.013 177.884 176.000 -0.214 0.000 0.976 221 Q CA 1.326 56.894 55.803 -0.391 0.000 0.858 221 Q CB -0.256 28.203 28.738 -0.464 0.000 0.907 221 Q HN 0.406 nan 8.270 nan 0.000 0.433 222 F N 0.154 119.916 119.950 -0.314 0.000 2.113 222 F HA -0.267 4.261 4.527 0.002 0.000 0.297 222 F C 2.204 177.941 175.800 -0.104 0.000 1.103 222 F CA 1.187 59.080 58.000 -0.179 0.000 1.248 222 F CB -0.267 38.634 39.000 -0.166 0.000 0.999 222 F HN 0.071 nan 8.300 nan 0.000 0.475 223 c N -0.300 118.370 118.600 0.116 0.000 2.413 223 c HA -0.182 4.389 4.570 0.002 0.000 0.277 223 c C 2.814 176.839 174.090 -0.109 0.000 1.228 223 c CA 1.149 57.533 56.329 0.092 0.000 1.731 223 c CB -1.282 41.288 42.510 0.100 0.000 2.042 223 c HN 0.418 nan 8.230 nan 0.000 0.468 224 V N 2.013 121.805 119.914 -0.203 0.000 2.392 224 V HA -0.227 3.894 4.120 0.002 0.000 0.249 224 V C 2.674 178.639 176.094 -0.214 0.000 1.059 224 V CA 2.553 64.700 62.300 -0.255 0.000 1.051 224 V CB -0.963 30.736 31.823 -0.208 0.000 0.658 224 V HN 0.803 nan 8.190 nan 0.000 0.455 225 S N 0.284 115.843 115.700 -0.236 0.000 2.442 225 S HA -0.165 4.306 4.470 0.002 0.000 0.236 225 S C 1.612 176.057 174.600 -0.259 0.000 1.007 225 S CA 0.904 58.953 58.200 -0.252 0.000 0.965 225 S CB -0.272 62.736 63.200 -0.319 0.000 0.773 225 S HN 0.536 nan 8.310 nan 0.000 0.504 226 R N 1.380 121.725 120.500 -0.259 0.000 2.586 226 R HA 0.296 4.637 4.340 0.002 0.000 0.306 226 R C 0.012 176.226 176.300 -0.144 0.000 1.079 226 R CA 0.055 56.050 56.100 -0.174 0.000 1.083 226 R CB -1.305 28.960 30.300 -0.058 0.000 1.306 226 R HN 0.479 nan 8.270 nan 0.000 0.567 227 N N 0.983 119.582 118.700 -0.169 0.000 2.740 227 N HA -0.194 4.547 4.740 0.002 0.000 0.248 227 N C -0.952 174.461 175.510 -0.162 0.000 1.062 227 N CA 0.985 53.933 53.050 -0.171 0.000 0.704 227 N CB -0.710 37.676 38.487 -0.169 0.000 0.968 227 N HN 0.538 nan 8.380 nan 0.000 0.547 228 S N -1.998 113.597 115.700 -0.175 0.000 2.880 228 S HA 0.710 5.181 4.470 0.002 0.000 0.308 228 S C -1.002 173.402 174.600 -0.326 0.000 1.195 228 S CA -0.934 57.203 58.200 -0.106 0.000 0.866 228 S CB 2.525 65.830 63.200 0.174 0.000 1.254 228 S HN 0.206 nan 8.310 nan 0.000 0.571 229 H N -0.639 118.489 119.070 0.098 0.000 3.012 229 H HA 0.451 5.008 4.556 0.002 0.000 0.367 229 H C -0.880 174.499 175.328 0.085 0.000 1.211 229 H CA -0.672 55.414 56.048 0.064 0.000 1.139 229 H CB 1.300 31.103 29.762 0.069 0.000 1.838 229 H HN 0.556 nan 8.280 nan 0.000 0.550 230 L N 1.345 122.669 121.223 0.168 0.000 2.543 230 L HA -0.044 4.297 4.340 0.002 0.000 0.285 230 L C 1.302 178.287 176.870 0.192 0.000 1.236 230 L CA 0.659 55.586 54.840 0.145 0.000 0.871 230 L CB 0.153 42.216 42.059 0.007 0.000 1.121 230 L HN 0.511 nan 8.230 nan 0.000 0.501 231 T N 2.164 116.817 114.554 0.165 0.000 2.930 231 T HA 0.164 4.515 4.350 0.002 0.000 0.306 231 T C 0.412 175.089 174.700 -0.038 0.000 1.045 231 T CA -0.613 61.545 62.100 0.096 0.000 1.134 231 T CB 0.387 69.352 68.868 0.162 0.000 0.961 231 T HN 0.760 nan 8.240 nan 0.000 0.545 232 S N 3.011 118.525 115.700 -0.309 0.000 2.681 232 S HA 0.713 5.184 4.470 0.002 0.000 0.270 232 S C -0.625 173.505 174.600 -0.784 0.000 1.209 232 S CA -0.827 56.684 58.200 -1.149 0.000 0.988 232 S CB 1.302 63.788 63.200 -1.191 0.000 1.006 232 S HN 0.585 nan 8.310 nan 0.000 0.558 233 V N 1.152 120.480 119.914 -0.977 0.000 2.567 233 V HA 0.526 4.647 4.120 0.002 0.000 0.298 233 V C 0.262 176.348 176.094 -0.014 0.000 1.047 233 V CA -0.259 61.913 62.300 -0.212 0.000 0.880 233 V CB 1.450 33.351 31.823 0.130 0.000 1.009 233 V HN 1.184 nan 8.190 nan 0.000 0.429 234 T N -1.178 113.395 114.554 0.031 0.000 3.275 234 T HA 0.455 4.806 4.350 0.002 0.000 0.298 234 T C 0.130 174.946 174.700 0.193 0.000 0.988 234 T CA 0.271 62.454 62.100 0.138 0.000 0.936 234 T CB 0.161 69.061 68.868 0.054 0.000 1.159 234 T HN 1.054 nan 8.240 nan 0.000 0.519 235 S N -0.779 115.050 115.700 0.214 0.000 2.578 235 S HA 0.408 4.879 4.470 0.002 0.000 0.272 235 S C 0.377 175.147 174.600 0.283 0.000 1.145 235 S CA -0.564 57.787 58.200 0.252 0.000 0.835 235 S CB 1.586 64.883 63.200 0.163 0.000 1.104 235 S HN 0.100 nan 8.310 nan 0.000 0.458 236 E N 1.288 121.692 120.200 0.340 0.000 2.051 236 E HA -0.162 4.190 4.350 0.002 0.000 0.192 236 E C 1.972 178.663 176.600 0.151 0.000 0.991 236 E CA 2.023 58.613 56.400 0.318 0.000 0.799 236 E CB -0.264 29.582 29.700 0.242 0.000 0.748 236 E HN 0.772 nan 8.360 nan 0.000 0.449 237 S N 0.177 115.964 115.700 0.145 0.000 2.382 237 S HA -0.251 4.220 4.470 0.002 0.000 0.228 237 S C 2.030 176.670 174.600 0.066 0.000 1.027 237 S CA 1.479 59.766 58.200 0.145 0.000 0.991 237 S CB -0.308 63.038 63.200 0.243 0.000 0.823 237 S HN 0.405 nan 8.310 nan 0.000 0.469 238 E N 0.994 121.261 120.200 0.112 0.000 2.047 238 E HA -0.255 4.096 4.350 0.002 0.000 0.191 238 E C 2.321 178.836 176.600 -0.142 0.000 0.987 238 E CA 1.303 57.701 56.400 -0.004 0.000 0.799 238 E CB -0.301 29.483 29.700 0.139 0.000 0.752 238 E HN 0.652 nan 8.360 nan 0.000 0.449 239 Q N 1.179 120.876 119.800 -0.173 0.000 2.061 239 Q HA -0.260 4.082 4.340 0.002 0.000 0.204 239 Q C 1.935 177.870 176.000 -0.109 0.000 0.984 239 Q CA 2.334 58.007 55.803 -0.218 0.000 0.846 239 Q CB -0.204 28.201 28.738 -0.554 0.000 0.902 239 Q HN 0.391 nan 8.270 nan 0.000 0.421 240 E N -1.070 119.051 120.200 -0.133 0.000 2.038 240 E HA -0.222 4.129 4.350 0.002 0.000 0.195 240 E C 1.762 178.000 176.600 -0.603 0.000 1.000 240 E CA 1.277 57.458 56.400 -0.365 0.000 0.803 240 E CB -0.409 29.185 29.700 -0.177 0.000 0.750 240 E HN 0.505 nan 8.360 nan 0.000 0.448 241 F N 1.297 120.853 119.950 -0.658 0.000 2.126 241 F HA -0.202 4.326 4.527 0.002 0.000 0.299 241 F C 1.816 177.246 175.800 -0.618 0.000 1.096 241 F CA 1.495 59.017 58.000 -0.798 0.000 1.255 241 F CB -0.209 37.913 39.000 -1.464 0.000 0.997 241 F HN 0.019 nan 8.300 nan 0.000 0.479 242 L N -0.608 120.236 121.223 -0.632 0.000 2.072 242 L HA -0.200 4.141 4.340 0.002 0.000 0.205 242 L C 2.582 179.265 176.870 -0.310 0.000 1.079 242 L CA 1.557 56.112 54.840 -0.475 0.000 0.752 242 L CB -1.199 40.741 42.059 -0.198 0.000 0.906 242 L HN 0.423 nan 8.230 nan 0.000 0.436 243 Y N -0.056 120.099 120.300 -0.242 0.000 2.314 243 Y HA -0.053 4.498 4.550 0.002 0.000 0.293 243 Y C 2.247 178.019 175.900 -0.213 0.000 1.129 243 Y CA 0.634 58.634 58.100 -0.167 0.000 1.201 243 Y CB -0.642 37.756 38.460 -0.104 0.000 0.999 243 Y HN -0.082 nan 8.280 nan 0.000 0.541 244 K N 0.057 120.019 120.400 -0.730 0.000 2.148 244 K HA -0.061 4.261 4.320 0.002 0.000 0.204 244 K C 1.822 178.140 176.600 -0.470 0.000 1.050 244 K CA 1.719 57.665 56.287 -0.568 0.000 0.942 244 K CB -0.114 32.007 32.500 -0.632 0.000 0.724 244 K HN 0.388 nan 8.250 nan 0.000 0.446 245 T N 0.560 114.712 114.554 -0.670 0.000 2.978 245 T HA -0.002 4.349 4.350 0.002 0.000 0.262 245 T C 1.900 176.174 174.700 -0.710 0.000 1.063 245 T CA 0.896 62.488 62.100 -0.847 0.000 1.140 245 T CB -0.030 67.985 68.868 -1.421 0.000 0.886 245 T HN 0.227 nan 8.240 nan 0.000 0.470 246 A N 1.165 123.716 122.820 -0.448 0.000 1.978 246 A HA 0.292 4.613 4.320 0.002 0.000 0.220 246 A C 2.127 179.708 177.584 -0.005 0.000 1.170 246 A CA 1.344 53.278 52.037 -0.172 0.000 0.636 246 A CB -1.345 17.661 19.000 0.010 0.000 0.810 246 A HN 0.827 nan 8.150 nan 0.000 0.448 247 G N -2.142 106.611 108.800 -0.078 0.000 2.305 247 G HA2 0.136 4.098 3.960 0.002 0.000 0.287 247 G HA3 0.136 4.098 3.960 0.002 0.000 0.287 247 G C 1.452 176.360 174.900 0.012 0.000 1.036 247 G CA 1.021 46.093 45.100 -0.047 0.000 0.887 247 G HN 2.149 nan 8.290 nan 0.000 0.505 248 G N -2.369 106.460 108.800 0.048 0.000 2.175 248 G HA2 -0.162 3.799 3.960 0.002 0.000 0.244 248 G HA3 -0.162 3.799 3.960 0.002 0.000 0.244 248 G C 0.317 175.236 174.900 0.031 0.000 0.982 248 G CA 0.510 45.630 45.100 0.033 0.000 0.641 248 G HN 1.313 nan 8.290 nan 0.000 0.527 249 L N 0.506 121.778 121.223 0.082 0.000 2.334 249 L HA 0.678 5.019 4.340 0.002 0.000 0.272 249 L C 0.791 177.670 176.870 0.015 0.000 1.020 249 L CA -1.366 53.484 54.840 0.016 0.000 0.812 249 L CB 1.588 43.626 42.059 -0.036 0.000 1.264 249 L HN 0.023 nan 8.230 nan 0.000 0.439 250 I N 1.560 122.018 120.570 -0.186 0.000 2.352 250 I HA 0.210 4.381 4.170 0.002 0.000 0.290 250 I C -1.054 174.818 176.117 -0.407 0.000 1.036 250 I CA -0.073 61.048 61.300 -0.298 0.000 1.336 250 I CB 0.195 37.854 38.000 -0.568 0.000 1.407 250 I HN 0.359 nan 8.210 nan 0.000 0.497 251 Y N 4.020 124.207 120.300 -0.188 0.000 2.391 251 Y HA 0.298 4.849 4.550 0.002 0.000 0.341 251 Y C -0.335 175.576 175.900 0.018 0.000 0.965 251 Y CA -0.783 57.285 58.100 -0.054 0.000 1.067 251 Y CB 1.313 39.769 38.460 -0.007 0.000 1.199 251 Y HN 0.504 nan 8.280 nan 0.000 0.450 252 W N 5.839 127.317 121.300 0.297 0.000 2.257 252 W HA 0.316 4.977 4.660 0.002 0.000 0.337 252 W C 0.275 176.952 176.519 0.263 0.000 1.321 252 W CA -0.244 57.295 57.345 0.324 0.000 1.267 252 W CB 0.397 30.080 29.460 0.371 0.000 1.187 252 W HN 0.382 nan 8.180 nan 0.000 0.565 253 I N -0.313 120.605 120.570 0.579 0.000 3.264 253 I HA 0.730 4.901 4.170 0.002 0.000 0.309 253 I C 1.093 177.530 176.117 0.533 0.000 1.099 253 I CA -1.276 60.259 61.300 0.391 0.000 0.989 253 I CB 1.306 39.433 38.000 0.212 0.000 1.250 253 I HN 0.479 nan 8.210 nan 0.000 0.478 254 G N 2.061 111.169 108.800 0.514 0.000 3.186 254 G HA2 0.219 4.180 3.960 0.002 0.000 0.214 254 G HA3 0.219 4.180 3.960 0.002 0.000 0.214 254 G C 0.306 175.646 174.900 0.733 0.000 1.222 254 G CA -0.191 45.311 45.100 0.671 0.000 0.921 254 G HN 0.378 nan 8.290 nan 0.000 0.504 255 L N 0.986 122.490 121.223 0.468 0.000 2.313 255 L HA 0.471 4.812 4.340 0.002 0.000 0.282 255 L C 0.503 177.490 176.870 0.194 0.000 1.092 255 L CA 0.019 54.888 54.840 0.048 0.000 0.831 255 L CB 1.405 43.278 42.059 -0.310 0.000 1.159 255 L HN 0.066 nan 8.230 nan 0.000 0.442 256 T N 2.830 117.458 114.554 0.123 0.000 2.769 256 T HA 0.340 4.692 4.350 0.002 0.000 0.306 256 T C -1.095 173.366 174.700 -0.398 0.000 1.400 256 T CA -0.813 61.151 62.100 -0.227 0.000 1.007 256 T CB 1.479 69.953 68.868 -0.657 0.000 1.392 256 T HN 0.429 nan 8.240 nan 0.000 0.500 257 K N 1.141 121.159 120.400 -0.638 0.000 2.143 257 K HA 0.792 5.113 4.320 0.002 0.000 0.272 257 K C -0.686 175.663 176.600 -0.419 0.000 1.001 257 K CA -0.628 55.245 56.287 -0.690 0.000 0.915 257 K CB 1.579 33.600 32.500 -0.798 0.000 1.047 257 K HN 0.671 nan 8.250 nan 0.000 0.458 258 A N 1.427 124.040 122.820 -0.344 0.000 2.566 258 A HA 0.837 5.158 4.320 0.002 0.000 0.292 258 A C -0.486 176.985 177.584 -0.188 0.000 1.112 258 A CA -0.219 51.687 52.037 -0.218 0.000 0.707 258 A CB 1.447 20.364 19.000 -0.137 0.000 1.302 258 A HN 0.801 nan 8.150 nan 0.000 0.409 259 G N -0.388 108.330 108.800 -0.136 0.000 2.819 259 G HA2 -0.036 3.925 3.960 0.002 0.000 0.682 259 G HA3 -0.036 3.925 3.960 0.002 0.000 0.682 259 G C 0.679 175.499 174.900 -0.133 0.000 1.481 259 G CA 0.275 45.309 45.100 -0.110 0.000 0.904 259 G HN 1.668 nan 8.290 nan 0.000 0.563 260 M N 0.022 119.559 119.600 -0.104 0.000 2.202 260 M HA -0.091 4.390 4.480 0.002 0.000 0.262 260 M C 2.272 178.500 176.300 -0.119 0.000 1.063 260 M CA 2.604 57.840 55.300 -0.107 0.000 1.097 260 M CB -0.185 32.369 32.600 -0.076 0.000 1.382 260 M HN 0.698 nan 8.290 nan 0.000 0.413 261 E N 0.138 120.272 120.200 -0.109 0.000 2.204 261 E HA -0.001 4.350 4.350 0.002 0.000 0.194 261 E C 1.117 177.623 176.600 -0.157 0.000 0.989 261 E CA 1.135 57.471 56.400 -0.106 0.000 0.824 261 E CB -0.263 29.393 29.700 -0.074 0.000 0.756 261 E HN 0.722 nan 8.360 nan 0.000 0.477 262 G N 1.153 109.819 108.800 -0.225 0.000 2.149 262 G HA2 -0.238 3.723 3.960 0.002 0.000 0.235 262 G HA3 -0.238 3.723 3.960 0.002 0.000 0.235 262 G C -0.644 174.001 174.900 -0.424 0.000 1.018 262 G CA 0.071 44.961 45.100 -0.349 0.000 0.728 262 G HN 0.158 nan 8.290 nan 0.000 0.508 263 D N -0.348 119.879 120.400 -0.288 0.000 2.455 263 D HA 0.254 4.895 4.640 0.002 0.000 0.241 263 D C 0.934 176.991 176.300 -0.404 0.000 1.138 263 D CA 0.166 54.031 54.000 -0.225 0.000 0.877 263 D CB 0.413 41.166 40.800 -0.078 0.000 1.187 263 D HN 0.335 nan 8.370 nan 0.000 0.451 264 W N 1.263 122.353 121.300 -0.351 0.000 2.150 264 W HA 0.215 4.876 4.660 0.002 0.000 0.341 264 W C 1.022 177.006 176.519 -0.893 0.000 1.276 264 W CA -0.071 56.866 57.345 -0.680 0.000 1.238 264 W CB 0.540 29.452 29.460 -0.913 0.000 1.128 264 W HN 0.251 nan 8.180 nan 0.000 0.581 265 S N 0.776 116.157 115.700 -0.531 0.000 2.671 265 S HA 0.602 5.074 4.470 0.002 0.000 0.277 265 S C -1.770 172.652 174.600 -0.297 0.000 1.165 265 S CA -1.304 56.690 58.200 -0.345 0.000 0.822 265 S CB 1.016 64.153 63.200 -0.105 0.000 1.150 265 S HN 0.461 nan 8.310 nan 0.000 0.479 266 W N 0.865 122.282 121.300 0.196 0.000 2.376 266 W HA 0.559 5.219 4.660 0.001 0.000 0.312 266 W C 1.259 177.865 176.519 0.145 0.000 1.060 266 W CA -0.890 56.575 57.345 0.200 0.000 1.221 266 W CB 1.822 31.415 29.460 0.221 0.000 1.281 266 W HN 0.625 nan 8.180 nan 0.000 0.456 267 V N 3.320 123.508 119.914 0.455 0.000 2.720 267 V HA -0.277 3.845 4.120 0.002 0.000 0.256 267 V C 1.696 177.806 176.094 0.028 0.000 1.082 267 V CA 2.628 65.110 62.300 0.304 0.000 1.101 267 V CB -0.365 31.732 31.823 0.456 0.000 0.693 267 V HN 0.708 nan 8.190 nan 0.000 0.479 268 D N -1.897 118.501 120.400 -0.004 0.000 2.363 268 D HA -0.046 4.595 4.640 0.002 0.000 0.226 268 D C 0.863 177.102 176.300 -0.101 0.000 1.020 268 D CA 0.799 54.613 54.000 -0.311 0.000 0.892 268 D CB -0.225 40.506 40.800 -0.115 0.000 0.900 268 D HN 0.516 nan 8.370 nan 0.000 0.531 269 D N -1.317 119.124 120.400 0.068 0.000 2.911 269 D HA -0.148 4.493 4.640 0.002 0.000 0.199 269 D C -0.562 175.842 176.300 0.173 0.000 1.041 269 D CA 1.154 55.222 54.000 0.114 0.000 1.013 269 D CB -2.101 38.727 40.800 0.047 0.000 1.093 269 D HN 0.304 nan 8.370 nan 0.000 0.431 270 T N 2.534 117.211 114.554 0.205 0.000 2.866 270 T HA 0.196 4.547 4.350 0.002 0.000 0.293 270 T C -2.262 172.688 174.700 0.417 0.000 1.005 270 T CA -0.372 61.877 62.100 0.247 0.000 1.162 270 T CB 0.815 69.768 68.868 0.141 0.000 0.968 270 T HN -0.026 nan 8.240 nan 0.000 0.530 271 P HA 0.094 nan 4.420 nan 0.000 0.264 271 P C -0.381 177.205 177.300 0.477 0.000 1.193 271 P CA -0.336 62.962 63.100 0.329 0.000 0.763 271 P CB 0.184 32.015 31.700 0.218 0.000 0.810 272 F N 3.932 124.058 119.950 0.293 0.000 2.467 272 F HA 0.154 4.683 4.527 0.002 0.000 0.362 272 F C 0.867 176.823 175.800 0.259 0.000 1.090 272 F CA -0.156 57.999 58.000 0.258 0.000 1.202 272 F CB 0.186 39.196 39.000 0.017 0.000 1.113 272 F HN 0.197 nan 8.300 nan 0.000 0.541 273 N N 5.945 124.553 118.700 -0.154 0.000 2.645 273 N HA 0.032 4.773 4.740 0.002 0.000 0.233 273 N C 0.959 176.306 175.510 -0.271 0.000 1.058 273 N CA -0.051 52.937 53.050 -0.102 0.000 0.942 273 N CB 0.844 39.334 38.487 0.005 0.000 1.210 273 N HN 0.724 nan 8.380 nan 0.000 0.512 274 K N 2.688 123.069 120.400 -0.031 0.000 2.001 274 K HA -0.128 4.193 4.320 0.002 0.000 0.214 274 K C 1.455 178.103 176.600 0.081 0.000 1.050 274 K CA 1.748 58.128 56.287 0.154 0.000 0.934 274 K CB -0.503 32.175 32.500 0.297 0.000 0.718 274 K HN 0.278 nan 8.250 nan 0.000 0.443 275 V N 1.134 121.080 119.914 0.052 0.000 2.324 275 V HA -0.263 3.858 4.120 0.002 0.000 0.250 275 V C 2.253 178.326 176.094 -0.035 0.000 1.060 275 V CA 2.056 64.368 62.300 0.021 0.000 1.042 275 V CB -0.567 31.267 31.823 0.020 0.000 0.650 275 V HN 0.454 nan 8.190 nan 0.000 0.450 276 Q N -0.721 119.044 119.800 -0.059 0.000 2.444 276 Q HA 0.080 4.422 4.340 0.002 0.000 0.206 276 Q C 2.078 177.926 176.000 -0.253 0.000 0.948 276 Q CA 0.653 56.382 55.803 -0.122 0.000 0.946 276 Q CB 0.351 29.063 28.738 -0.044 0.000 1.027 276 Q HN 0.632 nan 8.270 nan 0.000 0.513 277 S N 0.026 115.633 115.700 -0.155 0.000 2.524 277 S HA -0.008 4.463 4.470 0.002 0.000 0.215 277 S C 1.910 176.463 174.600 -0.078 0.000 0.986 277 S CA 0.349 58.479 58.200 -0.116 0.000 0.911 277 S CB 0.357 63.621 63.200 0.107 0.000 0.805 277 S HN 0.338 nan 8.310 nan 0.000 0.501 278 V N 2.347 122.261 119.914 0.001 0.000 2.720 278 V HA -0.135 3.986 4.120 0.002 0.000 0.256 278 V C 2.064 178.142 176.094 -0.027 0.000 1.082 278 V CA 1.640 64.017 62.300 0.128 0.000 1.101 278 V CB -0.996 30.865 31.823 0.065 0.000 0.693 278 V HN 0.580 nan 8.190 nan 0.000 0.479 279 R N -1.258 119.054 120.500 -0.313 0.000 2.307 279 R HA 0.141 4.482 4.340 0.002 0.000 0.199 279 R C 1.494 177.555 176.300 -0.398 0.000 1.000 279 R CA 1.094 56.968 56.100 -0.376 0.000 1.023 279 R CB -0.431 29.571 30.300 -0.496 0.000 0.908 279 R HN 0.469 nan 8.270 nan 0.000 0.473 280 F N -0.654 119.021 119.950 -0.458 0.000 2.717 280 F HA 0.325 4.854 4.527 0.002 0.000 0.295 280 F C 0.269 175.491 175.800 -0.964 0.000 1.117 280 F CA -1.519 55.903 58.000 -0.963 0.000 1.361 280 F CB -0.222 37.671 39.000 -1.844 0.000 1.112 280 F HN -0.076 nan 8.300 nan 0.000 0.594 281 W N 1.011 122.155 121.300 -0.261 0.000 2.184 281 W HA 0.425 5.086 4.660 0.002 0.000 0.338 281 W C 0.317 176.805 176.519 -0.051 0.000 1.257 281 W CA -0.667 56.653 57.345 -0.041 0.000 1.243 281 W CB 0.293 29.772 29.460 0.031 0.000 1.122 281 W HN -0.312 nan 8.180 nan 0.000 0.585 282 I N 4.286 125.025 120.570 0.283 0.000 2.692 282 I HA 0.023 4.194 4.170 0.002 0.000 0.284 282 I C -1.725 174.471 176.117 0.132 0.000 1.159 282 I CA -1.673 59.714 61.300 0.144 0.000 1.423 282 I CB 0.155 38.226 38.000 0.119 0.000 1.380 282 I HN -0.028 nan 8.210 nan 0.000 0.580 283 P HA -0.003 nan 4.420 nan 0.000 0.262 283 P C 0.704 178.023 177.300 0.031 0.000 1.182 283 P CA 0.790 63.914 63.100 0.039 0.000 0.761 283 P CB 0.483 32.192 31.700 0.016 0.000 0.795 284 G N 1.348 110.154 108.800 0.009 0.000 2.195 284 G HA2 -0.176 3.786 3.960 0.002 0.000 0.246 284 G HA3 -0.176 3.786 3.960 0.002 0.000 0.246 284 G C 0.007 174.892 174.900 -0.025 0.000 0.984 284 G CA -0.285 44.811 45.100 -0.008 0.000 0.633 284 G HN 0.522 nan 8.290 nan 0.000 0.525 285 E N 1.109 121.299 120.200 -0.017 0.000 2.212 285 E HA 0.536 4.887 4.350 0.002 0.000 0.270 285 E C -2.524 173.813 176.600 -0.438 0.000 0.956 285 E CA -1.982 54.372 56.400 -0.076 0.000 0.825 285 E CB 1.958 31.759 29.700 0.168 0.000 1.167 285 E HN 0.234 nan 8.360 nan 0.000 0.400 286 P HA 0.144 nan 4.420 nan 0.000 0.279 286 P C 0.039 177.247 177.300 -0.153 0.000 1.239 286 P CA -0.260 62.578 63.100 -0.437 0.000 0.789 286 P CB 0.691 32.040 31.700 -0.585 0.000 0.933 287 N N 1.602 120.284 118.700 -0.030 0.000 2.197 287 N HA -0.047 4.694 4.740 0.002 0.000 0.201 287 N C 0.263 175.786 175.510 0.022 0.000 1.148 287 N CA -0.193 52.853 53.050 -0.006 0.000 0.883 287 N CB -0.882 37.608 38.487 0.005 0.000 1.012 287 N HN 0.241 nan 8.380 nan 0.000 0.507 288 N N 0.548 119.279 118.700 0.053 0.000 2.727 288 N HA -0.188 4.554 4.740 0.002 0.000 0.251 288 N C -0.674 174.848 175.510 0.020 0.000 1.040 288 N CA 0.734 53.812 53.050 0.047 0.000 0.712 288 N CB -1.597 36.920 38.487 0.050 0.000 0.912 288 N HN 0.626 nan 8.380 nan 0.000 0.545 289 A N 0.423 123.260 122.820 0.028 0.000 2.553 289 A HA 0.458 4.780 4.320 0.002 0.000 0.258 289 A C 1.759 179.348 177.584 0.008 0.000 1.069 289 A CA 0.953 53.004 52.037 0.022 0.000 0.767 289 A CB -0.584 18.437 19.000 0.036 0.000 0.997 289 A HN 1.621 nan 8.150 nan 0.000 0.512 290 G N 2.716 111.521 108.800 0.008 0.000 2.168 290 G HA2 -0.292 3.670 3.960 0.002 0.000 0.257 290 G HA3 -0.292 3.670 3.960 0.002 0.000 0.257 290 G C 0.397 175.297 174.900 0.000 0.000 0.997 290 G CA 0.476 45.580 45.100 0.006 0.000 0.708 290 G HN 1.528 nan 8.290 nan 0.000 0.520 291 N N -1.259 117.441 118.700 0.000 0.000 2.725 291 N HA -0.181 4.560 4.740 0.002 0.000 0.249 291 N C 0.502 176.007 175.510 -0.008 0.000 1.103 291 N CA 1.573 54.633 53.050 0.017 0.000 0.707 291 N CB -1.009 37.498 38.487 0.033 0.000 1.043 291 N HN 0.733 nan 8.380 nan 0.000 0.553 292 N N 0.379 118.989 118.700 -0.150 0.000 2.167 292 N HA 0.062 4.803 4.740 0.002 0.000 0.234 292 N C -1.161 173.982 175.510 -0.612 0.000 1.312 292 N CA 0.076 52.940 53.050 -0.311 0.000 0.861 292 N CB 0.651 39.083 38.487 -0.092 0.000 1.217 292 N HN 0.242 nan 8.380 nan 0.000 0.504 293 E N 0.599 120.457 120.200 -0.570 0.000 2.070 293 E HA 0.196 4.547 4.350 0.002 0.000 0.261 293 E C -0.429 176.026 176.600 -0.241 0.000 0.926 293 E CA -0.316 55.924 56.400 -0.265 0.000 0.760 293 E CB 0.482 30.199 29.700 0.029 0.000 1.133 293 E HN 0.329 nan 8.360 nan 0.000 0.420 294 H N 0.354 119.441 119.070 0.029 0.000 2.785 294 H HA 0.245 4.802 4.556 0.002 0.000 0.268 294 H C -0.028 175.170 175.328 -0.216 0.000 1.153 294 H CA -0.305 55.626 56.048 -0.194 0.000 1.111 294 H CB 0.295 29.884 29.762 -0.288 0.000 1.633 294 H HN 0.303 nan 8.280 nan 0.000 0.576 295 c N 0.093 118.774 118.600 0.134 0.000 2.971 295 c HA 0.830 5.401 4.570 0.002 0.000 0.310 295 c C 0.806 175.175 174.090 0.464 0.000 1.285 295 c CA -0.717 55.606 56.329 -0.009 0.000 1.593 295 c CB 1.982 44.113 42.510 -0.632 0.000 2.076 295 c HN 0.606 nan 8.230 nan 0.000 0.472 296 G N 1.508 110.559 108.800 0.418 0.000 2.591 296 G HA2 0.687 4.648 3.960 0.002 0.000 0.306 296 G HA3 0.687 4.648 3.960 0.002 0.000 0.306 296 G C -1.458 173.715 174.900 0.454 0.000 1.334 296 G CA -0.418 44.864 45.100 0.303 0.000 0.981 296 G HN 0.906 nan 8.290 nan 0.000 0.491 297 N N 0.061 118.899 118.700 0.230 0.000 2.405 297 N HA 0.544 5.286 4.740 0.002 0.000 0.285 297 N C -0.971 174.558 175.510 0.032 0.000 1.262 297 N CA -1.017 52.099 53.050 0.110 0.000 0.773 297 N CB 1.752 40.068 38.487 -0.285 0.000 1.490 297 N HN 0.358 nan 8.380 nan 0.000 0.486 298 I N 0.866 121.483 120.570 0.078 0.000 2.352 298 I HA 0.144 4.315 4.170 0.002 0.000 0.290 298 I C 1.092 177.237 176.117 0.046 0.000 1.036 298 I CA -0.099 61.293 61.300 0.153 0.000 1.336 298 I CB 0.988 39.103 38.000 0.193 0.000 1.407 298 I HN 0.771 nan 8.210 nan 0.000 0.497 299 K N 5.599 126.018 120.400 0.031 0.000 2.378 299 K HA 0.344 4.666 4.320 0.002 0.000 0.222 299 K C 0.605 177.191 176.600 -0.023 0.000 1.178 299 K CA -0.033 56.226 56.287 -0.046 0.000 0.827 299 K CB 0.402 32.863 32.500 -0.066 0.000 1.412 299 K HN 0.580 nan 8.250 nan 0.000 0.443 300 A N 3.551 126.356 122.820 -0.025 0.000 2.450 300 A HA 0.257 4.578 4.320 0.002 0.000 0.255 300 A C -2.312 175.200 177.584 -0.120 0.000 1.096 300 A CA -1.163 50.835 52.037 -0.065 0.000 0.778 300 A CB -0.024 18.930 19.000 -0.076 0.000 1.031 300 A HN 0.292 nan 8.150 nan 0.000 0.494 301 P HA 0.137 nan 4.420 nan 0.000 0.249 301 P C -0.439 176.557 177.300 -0.507 0.000 1.737 301 P CA 0.522 63.544 63.100 -0.131 0.000 1.128 301 P CB -0.122 31.590 31.700 0.019 0.000 1.942 302 S N 1.525 116.600 115.700 -1.040 0.000 2.595 302 S HA 0.252 4.723 4.470 0.002 0.000 0.270 302 S C 0.718 174.682 174.600 -1.059 0.000 1.145 302 S CA -0.731 56.824 58.200 -1.075 0.000 0.825 302 S CB 0.435 63.383 63.200 -0.419 0.000 1.107 302 S HN 0.037 nan 8.310 nan 0.000 0.461 303 L N 1.308 122.197 121.223 -0.558 0.000 2.042 303 L HA -0.032 4.309 4.340 0.002 0.000 0.210 303 L C 1.146 177.943 176.870 -0.121 0.000 1.076 303 L CA 1.360 56.121 54.840 -0.131 0.000 0.749 303 L CB -0.286 41.807 42.059 0.058 0.000 0.893 303 L HN 0.683 nan 8.230 nan 0.000 0.432 304 Q N -0.606 119.103 119.800 -0.152 0.000 2.402 304 Q HA 0.292 4.633 4.340 0.002 0.000 0.238 304 Q C 0.453 176.369 176.000 -0.140 0.000 1.126 304 Q CA 0.263 55.991 55.803 -0.124 0.000 0.904 304 Q CB 0.961 29.658 28.738 -0.069 0.000 1.357 304 Q HN 0.325 nan 8.270 nan 0.000 0.491 305 A N 2.432 125.154 122.820 -0.162 0.000 2.141 305 A HA 0.142 4.463 4.320 0.002 0.000 0.196 305 A C -0.456 177.195 177.584 0.113 0.000 1.502 305 A CA -0.337 51.654 52.037 -0.077 0.000 1.075 305 A CB 0.510 19.454 19.000 -0.093 0.000 1.217 305 A HN 0.554 nan 8.150 nan 0.000 0.477 306 W N 0.833 122.092 121.300 -0.069 0.000 2.202 306 W HA 0.613 5.275 4.660 0.003 0.000 0.332 306 W C 0.149 176.710 176.519 0.070 0.000 1.263 306 W CA -0.748 56.516 57.345 -0.136 0.000 1.223 306 W CB 0.041 29.154 29.460 -0.578 0.000 1.128 306 W HN 0.355 nan 8.180 nan 0.000 0.573 307 N N 1.311 120.199 118.700 0.312 0.000 2.277 307 N HA 0.183 4.925 4.740 0.002 0.000 0.286 307 N C -1.667 174.036 175.510 0.321 0.000 1.140 307 N CA -0.553 52.692 53.050 0.325 0.000 0.799 307 N CB 1.470 40.048 38.487 0.151 0.000 1.596 307 N HN 0.310 nan 8.380 nan 0.000 0.473 308 D N 1.360 121.973 120.400 0.354 0.000 2.210 308 D HA 0.647 5.289 4.640 0.002 0.000 0.249 308 D C -0.836 175.636 176.300 0.286 0.000 1.062 308 D CA -0.562 53.650 54.000 0.354 0.000 0.891 308 D CB 1.542 42.601 40.800 0.432 0.000 1.186 308 D HN 0.587 nan 8.370 nan 0.000 0.432 309 A N 2.166 125.203 122.820 0.362 0.000 2.566 309 A HA 0.707 5.029 4.320 0.002 0.000 0.292 309 A C -2.931 174.885 177.584 0.387 0.000 1.112 309 A CA -1.535 50.711 52.037 0.347 0.000 0.707 309 A CB 1.627 20.856 19.000 0.381 0.000 1.302 309 A HN 0.504 nan 8.150 nan 0.000 0.409 310 P HA 0.226 nan 4.420 nan 0.000 0.275 310 P C 0.591 178.096 177.300 0.343 0.000 1.227 310 P CA -0.189 63.028 63.100 0.195 0.000 0.781 310 P CB 0.593 32.359 31.700 0.110 0.000 0.906 311 c N 1.225 119.918 118.600 0.155 0.000 2.419 311 c HA -0.070 4.501 4.570 0.002 0.000 0.283 311 c C 1.725 175.927 174.090 0.187 0.000 1.373 311 c CA 0.875 57.235 56.329 0.051 0.000 1.781 311 c CB -1.377 41.079 42.510 -0.089 0.000 1.886 311 c HN 0.582 nan 8.230 nan 0.000 0.520 312 D N 0.299 120.818 120.400 0.199 0.000 2.339 312 D HA 0.024 4.665 4.640 0.002 0.000 0.217 312 D C 0.697 177.109 176.300 0.186 0.000 1.050 312 D CA 0.552 54.654 54.000 0.171 0.000 0.856 312 D CB -0.015 40.847 40.800 0.104 0.000 0.922 312 D HN 0.452 nan 8.370 nan 0.000 0.518 313 K N 1.416 121.981 120.400 0.275 0.000 2.202 313 K HA 0.166 4.487 4.320 0.002 0.000 0.264 313 K C 0.633 177.243 176.600 0.017 0.000 1.010 313 K CA -0.075 56.237 56.287 0.041 0.000 0.940 313 K CB 0.932 33.375 32.500 -0.096 0.000 0.983 313 K HN 0.038 nan 8.250 nan 0.000 0.475 314 T N -0.247 114.123 114.554 -0.306 0.000 2.767 314 T HA 0.683 5.034 4.350 0.002 0.000 0.284 314 T C -0.315 174.022 174.700 -0.605 0.000 0.973 314 T CA -0.579 61.416 62.100 -0.175 0.000 0.996 314 T CB 0.060 68.886 68.868 -0.071 0.000 0.927 314 T HN 0.254 nan 8.240 nan 0.000 0.456 315 F N 0.691 120.656 119.950 0.024 0.000 2.664 315 F HA 0.568 5.097 4.527 0.002 0.000 0.317 315 F C 0.151 175.941 175.800 -0.017 0.000 1.108 315 F CA -1.669 56.203 58.000 -0.213 0.000 0.957 315 F CB 1.281 39.882 39.000 -0.664 0.000 1.365 315 F HN 0.477 nan 8.300 nan 0.000 0.475 316 L N 1.316 122.552 121.223 0.021 0.000 2.473 316 L HA 0.258 4.600 4.340 0.002 0.000 0.265 316 L C -0.630 176.346 176.870 0.176 0.000 1.243 316 L CA 0.142 54.903 54.840 -0.132 0.000 0.822 316 L CB 0.049 41.677 42.059 -0.719 0.000 1.101 316 L HN 0.618 nan 8.230 nan 0.000 0.507 317 F N -1.102 118.965 119.950 0.195 0.000 2.645 317 F HA 0.732 5.261 4.527 0.002 0.000 0.310 317 F C -1.053 174.865 175.800 0.197 0.000 1.102 317 F CA -1.228 56.951 58.000 0.298 0.000 0.952 317 F CB 1.155 40.305 39.000 0.249 0.000 1.326 317 F HN 0.035 nan 8.300 nan 0.000 0.456 318 I N 2.303 123.006 120.570 0.222 0.000 2.410 318 I HA 0.417 4.589 4.170 0.002 0.000 0.286 318 I C -0.835 175.349 176.117 0.113 0.000 1.009 318 I CA -0.508 60.705 61.300 -0.144 0.000 1.111 318 I CB 1.501 39.187 38.000 -0.523 0.000 1.262 318 I HN 0.717 nan 8.210 nan 0.000 0.443 319 c N 5.105 123.810 118.600 0.176 0.000 2.459 319 c HA 0.527 5.098 4.570 0.002 0.000 0.374 319 c C 0.302 174.540 174.090 0.247 0.000 1.241 319 c CA -0.520 55.972 56.329 0.271 0.000 2.352 319 c CB 0.818 43.553 42.510 0.374 0.000 2.490 319 c HN 0.715 nan 8.230 nan 0.000 0.583 320 K N 2.011 122.547 120.400 0.226 0.000 2.468 320 K HA 0.659 4.980 4.320 0.002 0.000 0.252 320 K C -1.150 175.518 176.600 0.114 0.000 0.932 320 K CA -0.447 55.855 56.287 0.026 0.000 0.794 320 K CB 1.275 33.694 32.500 -0.135 0.000 1.241 320 K HN 0.969 nan 8.250 nan 0.000 0.428 321 R N 2.735 123.287 120.500 0.086 0.000 2.548 321 R HA 0.477 4.818 4.340 0.002 0.000 0.280 321 R C -2.945 173.416 176.300 0.102 0.000 1.061 321 R CA -1.862 54.282 56.100 0.073 0.000 0.915 321 R CB 1.669 31.963 30.300 -0.009 0.000 1.210 321 R HN 0.318 nan 8.270 nan 0.000 0.442 322 P HA -0.094 nan 4.420 nan 0.000 0.269 322 P C -1.159 176.273 177.300 0.221 0.000 1.209 322 P CA -0.127 63.039 63.100 0.111 0.000 0.776 322 P CB 0.381 32.111 31.700 0.050 0.000 0.876 323 Y N 3.439 123.849 120.300 0.183 0.000 2.436 323 Y HA 0.266 4.817 4.550 0.002 0.000 0.336 323 Y C -0.745 175.214 175.900 0.097 0.000 1.049 323 Y CA -0.377 57.862 58.100 0.232 0.000 1.294 323 Y CB 0.220 38.848 38.460 0.280 0.000 1.179 323 Y HN 0.052 nan 8.280 nan 0.000 0.520 324 V N 9.959 129.615 119.914 -0.429 0.000 2.326 324 V HA 0.315 4.436 4.120 0.002 0.000 0.281 324 V C -1.997 173.714 176.094 -0.639 0.000 1.015 324 V CA -1.736 60.277 62.300 -0.478 0.000 0.823 324 V CB 1.082 32.781 31.823 -0.206 0.000 1.009 324 V HN 0.762 nan 8.190 nan 0.000 0.436 325 P HA 0.109 nan 4.420 nan 0.000 0.271 325 P C -0.054 177.133 177.300 -0.188 0.000 1.216 325 P CA 0.024 62.866 63.100 -0.431 0.000 0.776 325 P CB 0.938 32.476 31.700 -0.270 0.000 0.881 326 S N 1.927 117.574 115.700 -0.088 0.000 2.429 326 S HA 0.141 4.612 4.470 0.002 0.000 0.292 326 S C -0.244 174.330 174.600 -0.044 0.000 1.183 326 S CA -0.091 58.075 58.200 -0.057 0.000 1.088 326 S CB -0.802 62.381 63.200 -0.029 0.000 1.018 326 S HN 0.416 nan 8.310 nan 0.000 0.511 327 E N 3.634 123.804 120.200 -0.051 0.000 2.366 327 E HA 0.501 4.853 4.350 0.002 0.000 0.278 327 E C -2.310 174.272 176.600 -0.030 0.000 0.923 327 E CA -1.629 54.747 56.400 -0.040 0.000 0.761 327 E CB 1.228 30.896 29.700 -0.054 0.000 1.231 327 E HN 0.491 nan 8.360 nan 0.000 0.443 328 P HA 0.044 nan 4.420 nan 0.000 0.274 328 P C -0.644 176.661 177.300 0.009 0.000 1.264 328 P CA -0.565 62.536 63.100 0.001 0.000 0.795 328 P CB 0.383 32.086 31.700 0.004 0.000 1.064 329 S N -0.223 115.508 115.700 0.051 0.000 2.629 329 S HA 0.169 4.641 4.470 0.002 0.000 0.302 329 S C 0.987 175.610 174.600 0.040 0.000 1.244 329 S CA -0.055 58.214 58.200 0.115 0.000 1.098 329 S CB -0.716 62.600 63.200 0.193 0.000 0.858 329 S HN 0.492 nan 8.310 nan 0.000 0.502 330 A N 5.509 128.261 122.820 -0.113 0.000 2.327 330 A HA 0.290 4.611 4.320 0.002 0.000 0.228 330 A C 0.067 177.448 177.584 -0.338 0.000 1.275 330 A CA -0.576 51.308 52.037 -0.256 0.000 0.875 330 A CB -0.187 18.600 19.000 -0.356 0.000 0.925 330 A HN 0.840 nan 8.150 nan 0.000 0.493 331 W N 0.000 121.294 121.300 -0.010 0.000 2.388 331 W HA 0.000 4.661 4.660 0.002 0.000 0.303 331 W CA 0.000 57.340 57.345 -0.007 0.000 1.226 331 W CB 0.000 29.456 29.460 -0.007 0.000 1.126 331 W HN 0.000 nan 8.180 nan 0.000 0.535