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 1y19_1_J DATA FIRST_RESID 209 DATA SEQUENCE PVQLNLLYVQ ARDDILNGSH PVSFDKACEF AGFQCQIQFG PHNEQKHKAG DATA SEQUENCE FLDLKDFLPK EYVKQKGERK IFQAHKNCGQ MSEIEAKVRY VKLARSLKTY DATA SEQUENCE GVSFFLVKEK MKGKNKLVPR LLGITKECVM RVDEKTKEVI QEWSLTNIKR DATA SEQUENCE WAASPKSFTL DFGDYQDGYY SVQTTEGEQI AQLIAGYIDI IL 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 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P C 0.000 177.301 177.300 0.002 0.000 1.155 209 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 209 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 210 V N 1.637 121.554 119.914 0.005 0.000 2.295 210 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 210 V C 2.664 178.765 176.094 0.013 0.000 1.049 210 V CA 2.594 64.899 62.300 0.008 0.000 1.024 210 V CB -0.745 31.081 31.823 0.006 0.000 0.648 210 V HN 0.288 nan 8.190 nan 0.000 0.447 211 Q N -0.761 119.046 119.800 0.012 0.000 2.170 211 Q HA -0.220 4.119 4.340 -0.001 0.000 0.203 211 Q C 2.231 178.245 176.000 0.024 0.000 0.976 211 Q CA 1.561 57.373 55.803 0.016 0.000 0.858 211 Q CB -0.302 28.444 28.738 0.013 0.000 0.907 211 Q HN 0.534 nan 8.270 nan 0.000 0.433 212 L N 1.008 122.244 121.223 0.020 0.000 2.093 212 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 212 L C 1.761 178.663 176.870 0.054 0.000 1.085 212 L CA 1.838 56.693 54.840 0.026 0.000 0.755 212 L CB -0.435 41.625 42.059 0.001 0.000 0.904 212 L HN 0.120 nan 8.230 nan 0.000 0.435 213 N N -1.113 117.616 118.700 0.048 0.000 2.354 213 N HA -0.114 4.625 4.740 -0.001 0.000 0.179 213 N C 1.754 177.316 175.510 0.087 0.000 1.021 213 N CA 1.074 54.178 53.050 0.091 0.000 0.887 213 N CB -0.135 38.384 38.487 0.054 0.000 0.974 213 N HN 0.425 nan 8.380 nan 0.000 0.437 214 L N -0.098 121.152 121.223 0.045 0.000 2.072 214 L HA -0.068 4.271 4.340 -0.001 0.000 0.205 214 L C 2.009 178.891 176.870 0.020 0.000 1.079 214 L CA 0.735 55.587 54.840 0.019 0.000 0.752 214 L CB -0.363 41.704 42.059 0.013 0.000 0.906 214 L HN 0.254 nan 8.230 nan 0.000 0.436 215 L N -1.624 119.628 121.223 0.048 0.000 2.056 215 L HA -0.251 4.088 4.340 -0.001 0.000 0.207 215 L C 2.632 179.546 176.870 0.072 0.000 1.078 215 L CA 1.130 56.008 54.840 0.063 0.000 0.749 215 L CB -0.703 41.400 42.059 0.073 0.000 0.901 215 L HN 0.219 nan 8.230 nan 0.000 0.433 216 Y N 0.852 121.119 120.300 -0.055 0.000 2.049 216 Y HA -0.253 4.296 4.550 -0.001 0.000 0.277 216 Y C 2.461 178.258 175.900 -0.172 0.000 1.143 216 Y CA 1.688 59.708 58.100 -0.134 0.000 1.115 216 Y CB -0.745 37.614 38.460 -0.169 0.000 0.975 216 Y HN -0.178 nan 8.280 nan 0.000 0.487 217 V N 0.782 120.463 119.914 -0.387 0.000 2.317 217 V HA -0.371 3.748 4.120 -0.001 0.000 0.251 217 V C 2.432 178.334 176.094 -0.321 0.000 1.065 217 V CA 2.373 64.401 62.300 -0.453 0.000 1.049 217 V CB -0.940 30.756 31.823 -0.211 0.000 0.651 217 V HN 0.434 nan 8.190 nan 0.000 0.450 218 Q N 0.285 119.982 119.800 -0.171 0.000 2.050 218 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 218 Q C 2.181 178.136 176.000 -0.075 0.000 0.980 218 Q CA 2.291 58.036 55.803 -0.097 0.000 0.840 218 Q CB -0.689 28.031 28.738 -0.029 0.000 0.898 218 Q HN 0.599 nan 8.270 nan 0.000 0.424 219 A N 0.458 123.258 122.820 -0.033 0.000 1.930 219 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 219 A C 2.154 179.734 177.584 -0.007 0.000 1.175 219 A CA 1.578 53.663 52.037 0.081 0.000 0.627 219 A CB -0.611 18.519 19.000 0.218 0.000 0.815 219 A HN 0.395 nan 8.150 nan 0.000 0.443 220 R N -0.297 120.043 120.500 -0.266 0.000 2.066 220 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 220 R C 1.352 177.521 176.300 -0.220 0.000 1.131 220 R CA 1.829 57.727 56.100 -0.338 0.000 0.955 220 R CB -0.392 29.374 30.300 -0.890 0.000 0.851 220 R HN 0.401 nan 8.270 nan 0.000 0.432 221 D N 0.863 121.120 120.400 -0.239 0.000 2.117 221 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 221 D C 1.464 177.700 176.300 -0.108 0.000 0.987 221 D CA 1.272 55.172 54.000 -0.167 0.000 0.829 221 D CB -0.406 40.299 40.800 -0.158 0.000 0.961 221 D HN 0.273 nan 8.370 nan 0.000 0.460 222 D N -0.007 120.347 120.400 -0.077 0.000 2.178 222 D HA -0.075 4.564 4.640 -0.001 0.000 0.201 222 D C 2.212 178.499 176.300 -0.021 0.000 0.980 222 D CA 0.437 54.421 54.000 -0.027 0.000 0.842 222 D CB -0.111 40.707 40.800 0.030 0.000 0.948 222 D HN 0.297 nan 8.370 nan 0.000 0.472 223 I N 0.210 120.731 120.570 -0.083 0.000 2.333 223 I HA -0.147 4.022 4.170 -0.001 0.000 0.246 223 I C 2.259 178.322 176.117 -0.089 0.000 1.106 223 I CA 0.468 61.677 61.300 -0.152 0.000 1.411 223 I CB 0.011 37.799 38.000 -0.354 0.000 1.082 223 I HN -0.050 nan 8.210 nan 0.000 0.420 224 L N 0.943 122.118 121.223 -0.081 0.000 2.217 224 L HA -0.157 4.182 4.340 -0.001 0.000 0.211 224 L C 1.953 178.782 176.870 -0.069 0.000 1.107 224 L CA 1.609 56.410 54.840 -0.064 0.000 0.783 224 L CB -0.664 41.341 42.059 -0.089 0.000 0.919 224 L HN 0.514 nan 8.230 nan 0.000 0.442 225 N N -1.225 117.431 118.700 -0.074 0.000 2.299 225 N HA 0.052 4.791 4.740 -0.001 0.000 0.187 225 N C 1.324 176.790 175.510 -0.072 0.000 1.099 225 N CA 0.621 53.628 53.050 -0.071 0.000 0.867 225 N CB 0.703 39.149 38.487 -0.069 0.000 0.974 225 N HN 0.192 nan 8.380 nan 0.000 0.477 226 G N 0.192 108.949 108.800 -0.072 0.000 2.194 226 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.236 226 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.236 226 G C 0.942 175.811 174.900 -0.052 0.000 0.987 226 G CA 0.302 45.354 45.100 -0.080 0.000 0.635 226 G HN 0.335 nan 8.290 nan 0.000 0.520 227 S N -0.065 115.616 115.700 -0.032 0.000 2.419 227 S HA -0.020 4.449 4.470 -0.001 0.000 0.233 227 S C 0.950 175.587 174.600 0.062 0.000 1.016 227 S CA 1.402 59.593 58.200 -0.014 0.000 0.974 227 S CB -0.058 63.122 63.200 -0.035 0.000 0.786 227 S HN 0.772 nan 8.310 nan 0.000 0.492 228 H N 1.543 120.583 119.070 -0.051 0.000 2.736 228 H HA 0.431 4.986 4.556 -0.001 0.000 0.271 228 H C -3.301 171.996 175.328 -0.050 0.000 1.184 228 H CA -3.260 52.779 56.048 -0.014 0.000 1.378 228 H CB 0.370 30.126 29.762 -0.010 0.000 1.428 228 H HN -0.027 nan 8.280 nan 0.000 0.500 229 P HA 0.046 nan 4.420 nan 0.000 0.271 229 P C -0.534 176.800 177.300 0.056 0.000 1.233 229 P CA 0.030 63.090 63.100 -0.066 0.000 0.764 229 P CB 0.797 32.256 31.700 -0.400 0.000 0.825 230 V N 0.660 120.613 119.914 0.065 0.000 3.102 230 V HA 0.783 4.902 4.120 -0.001 0.000 0.312 230 V C 0.200 176.447 176.094 0.254 0.000 1.135 230 V CA -1.040 61.344 62.300 0.139 0.000 1.022 230 V CB 1.696 33.597 31.823 0.131 0.000 1.056 230 V HN 0.509 nan 8.190 nan 0.000 0.436 231 S N 1.031 116.853 115.700 0.204 0.000 2.641 231 S HA 0.351 4.820 4.470 -0.001 0.000 0.261 231 S C 0.734 175.394 174.600 0.100 0.000 1.257 231 S CA 0.318 58.634 58.200 0.194 0.000 0.983 231 S CB 0.470 63.724 63.200 0.090 0.000 0.990 231 S HN 1.058 nan 8.310 nan 0.000 0.572 232 F N 1.231 120.954 119.950 -0.379 0.000 2.113 232 F HA -0.016 4.510 4.527 -0.001 0.000 0.297 232 F C 1.970 177.561 175.800 -0.349 0.000 1.103 232 F CA 1.848 59.361 58.000 -0.812 0.000 1.248 232 F CB -0.831 37.710 39.000 -0.764 0.000 0.999 232 F HN 0.645 nan 8.300 nan 0.000 0.475 233 D N 0.477 120.721 120.400 -0.259 0.000 2.116 233 D HA -0.196 4.444 4.640 -0.001 0.000 0.193 233 D C 2.178 178.305 176.300 -0.287 0.000 0.998 233 D CA 1.307 55.130 54.000 -0.294 0.000 0.836 233 D CB -0.243 40.473 40.800 -0.140 0.000 0.951 233 D HN 0.256 nan 8.370 nan 0.000 0.449 234 K N 0.828 121.118 120.400 -0.184 0.000 2.097 234 K HA -0.021 4.298 4.320 -0.001 0.000 0.205 234 K C 2.125 178.633 176.600 -0.152 0.000 1.050 234 K CA 0.711 56.871 56.287 -0.211 0.000 0.938 234 K CB -0.405 32.048 32.500 -0.079 0.000 0.718 234 K HN 0.055 nan 8.250 nan 0.000 0.442 235 A N 0.930 123.756 122.820 0.010 0.000 1.908 235 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 235 A C 2.583 180.182 177.584 0.024 0.000 1.181 235 A CA 1.800 53.942 52.037 0.175 0.000 0.627 235 A CB -0.938 18.222 19.000 0.267 0.000 0.818 235 A HN 0.396 nan 8.150 nan 0.000 0.445 236 C N -0.788 118.361 119.300 -0.252 0.000 2.446 236 C HA 0.006 4.466 4.460 -0.001 0.000 0.279 236 C C 2.507 177.370 174.990 -0.212 0.000 1.366 236 C CA 0.778 59.630 59.018 -0.276 0.000 1.763 236 C CB -1.224 26.220 27.740 -0.493 0.000 1.929 236 C HN 0.656 nan 8.230 nan 0.000 0.509 237 E N 0.193 120.230 120.200 -0.272 0.000 2.106 237 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 237 E C 1.705 178.145 176.600 -0.267 0.000 0.984 237 E CA 1.199 57.390 56.400 -0.349 0.000 0.806 237 E CB -0.161 29.282 29.700 -0.428 0.000 0.750 237 E HN 0.720 nan 8.360 nan 0.000 0.458 238 F N 0.713 120.663 119.950 0.000 0.000 2.163 238 F HA -0.090 4.436 4.527 -0.001 0.000 0.297 238 F C 2.482 178.458 175.800 0.294 0.000 1.094 238 F CA 0.598 58.652 58.000 0.090 0.000 1.290 238 F CB -0.163 38.769 39.000 -0.114 0.000 1.017 238 F HN 0.021 nan 8.300 nan 0.000 0.483 239 A N 0.522 123.549 122.820 0.345 0.000 1.908 239 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 239 A C 2.496 180.194 177.584 0.190 0.000 1.181 239 A CA 1.879 54.110 52.037 0.324 0.000 0.627 239 A CB -1.640 17.467 19.000 0.178 0.000 0.818 239 A HN 0.416 nan 8.150 nan 0.000 0.445 240 G N -1.074 107.733 108.800 0.011 0.000 2.446 240 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 240 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 240 G C 1.319 176.184 174.900 -0.058 0.000 1.168 240 G CA 1.225 46.262 45.100 -0.106 0.000 0.771 240 G HN 0.439 nan 8.290 nan 0.000 0.551 241 F N 0.527 120.576 119.950 0.165 0.000 2.186 241 F HA 0.030 4.557 4.527 -0.001 0.000 0.299 241 F C 2.867 178.786 175.800 0.199 0.000 1.090 241 F CA 1.318 59.446 58.000 0.213 0.000 1.307 241 F CB -0.468 38.754 39.000 0.370 0.000 1.019 241 F HN 0.164 nan 8.300 nan 0.000 0.489 242 Q N -0.546 119.543 119.800 0.483 0.000 2.084 242 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 242 Q C 2.376 178.454 176.000 0.131 0.000 0.978 242 Q CA 1.845 57.854 55.803 0.345 0.000 0.844 242 Q CB -0.321 28.689 28.738 0.454 0.000 0.898 242 Q HN 0.442 nan 8.270 nan 0.000 0.426 243 C N 0.202 119.508 119.300 0.011 0.000 2.436 243 C HA -0.153 4.306 4.460 -0.001 0.000 0.277 243 C C 2.693 177.449 174.990 -0.390 0.000 1.241 243 C CA 1.166 59.986 59.018 -0.331 0.000 1.721 243 C CB -0.898 26.439 27.740 -0.672 0.000 2.043 243 C HN 0.616 nan 8.230 nan 0.000 0.472 244 Q N 0.885 120.532 119.800 -0.256 0.000 2.077 244 Q HA -0.167 4.172 4.340 -0.001 0.000 0.206 244 Q C 1.801 177.843 176.000 0.070 0.000 0.989 244 Q CA 1.989 57.855 55.803 0.106 0.000 0.853 244 Q CB -0.429 28.447 28.738 0.229 0.000 0.907 244 Q HN 0.689 nan 8.270 nan 0.000 0.418 245 I N -0.168 120.405 120.570 0.005 0.000 2.179 245 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 245 I C 2.343 178.406 176.117 -0.089 0.000 1.088 245 I CA 1.626 62.890 61.300 -0.060 0.000 1.357 245 I CB -0.292 37.614 38.000 -0.156 0.000 1.051 245 I HN 0.341 nan 8.210 nan 0.000 0.409 246 Q N -0.478 119.191 119.800 -0.218 0.000 2.269 246 Q HA 0.003 4.342 4.340 -0.001 0.000 0.201 246 Q C 1.760 177.634 176.000 -0.210 0.000 0.946 246 Q CA 1.188 56.792 55.803 -0.332 0.000 0.877 246 Q CB 0.186 28.545 28.738 -0.631 0.000 0.963 246 Q HN 0.522 nan 8.270 nan 0.000 0.472 247 F N -0.697 119.353 119.950 0.166 0.000 2.712 247 F HA 0.342 4.868 4.527 -0.001 0.000 0.297 247 F C 1.238 177.183 175.800 0.243 0.000 1.114 247 F CA -0.039 58.095 58.000 0.223 0.000 1.305 247 F CB 0.913 40.031 39.000 0.195 0.000 1.086 247 F HN 0.091 nan 8.300 nan 0.000 0.599 248 G N 0.771 109.783 108.800 0.353 0.000 2.660 248 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.247 248 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.247 248 G C -2.922 172.228 174.900 0.417 0.000 1.328 248 G CA -1.521 43.760 45.100 0.301 0.000 0.884 248 G HN -0.100 nan 8.290 nan 0.000 0.531 249 P HA 0.135 nan 4.420 nan 0.000 0.264 249 P C 0.113 177.537 177.300 0.207 0.000 1.173 249 P CA 0.535 63.762 63.100 0.212 0.000 0.761 249 P CB 0.160 31.922 31.700 0.105 0.000 0.794 250 H N 3.271 122.212 119.070 -0.215 0.000 3.004 250 H HA 0.076 4.631 4.556 -0.001 0.000 0.316 250 H C 0.139 175.421 175.328 -0.076 0.000 1.014 250 H CA 0.659 56.507 56.048 -0.333 0.000 1.454 250 H CB -0.166 29.156 29.762 -0.735 0.000 1.472 250 H HN 0.189 nan 8.280 nan 0.000 0.571 251 N N 4.559 122.897 118.700 -0.604 0.000 2.479 251 N HA 0.022 4.761 4.740 -0.001 0.000 0.261 251 N C 0.433 175.403 175.510 -0.900 0.000 0.979 251 N CA -0.400 52.199 53.050 -0.753 0.000 0.930 251 N CB 0.835 38.852 38.487 -0.783 0.000 1.172 251 N HN 0.746 nan 8.380 nan 0.000 0.499 252 E N 2.351 122.186 120.200 -0.608 0.000 2.147 252 E HA -0.245 4.105 4.350 -0.001 0.000 0.199 252 E C 0.605 176.979 176.600 -0.376 0.000 1.005 252 E CA 1.682 57.831 56.400 -0.419 0.000 0.810 252 E CB 0.264 29.833 29.700 -0.220 0.000 0.736 252 E HN 0.684 nan 8.360 nan 0.000 0.460 253 Q N -0.173 119.410 119.800 -0.361 0.000 2.354 253 Q HA 0.019 4.358 4.340 -0.001 0.000 0.203 253 Q C 1.933 177.718 176.000 -0.359 0.000 0.933 253 Q CA 0.686 56.313 55.803 -0.294 0.000 0.901 253 Q CB 0.294 28.899 28.738 -0.222 0.000 1.007 253 Q HN 0.051 nan 8.270 nan 0.000 0.495 254 K N -0.605 119.463 120.400 -0.553 0.000 2.214 254 K HA 0.045 4.365 4.320 -0.001 0.000 0.201 254 K C -0.149 175.934 176.600 -0.862 0.000 1.049 254 K CA 0.314 56.207 56.287 -0.657 0.000 0.978 254 K CB 0.432 32.462 32.500 -0.784 0.000 0.842 254 K HN 0.244 nan 8.250 nan 0.000 0.474 255 H N 1.874 120.440 119.070 -0.840 0.000 2.726 255 H HA 0.118 4.673 4.556 -0.001 0.000 0.244 255 H C -0.885 173.995 175.328 -0.748 0.000 1.669 255 H CA -0.704 54.746 56.048 -0.996 0.000 1.293 255 H CB 0.290 29.548 29.762 -0.839 0.000 1.640 255 H HN 0.090 nan 8.280 nan 0.000 0.553 256 K N 0.202 120.417 120.400 -0.309 0.000 2.238 256 K HA 0.737 5.056 4.320 -0.001 0.000 0.239 256 K C -0.246 176.459 176.600 0.174 0.000 0.987 256 K CA -1.317 54.887 56.287 -0.139 0.000 0.857 256 K CB 1.590 34.033 32.500 -0.095 0.000 1.154 256 K HN 0.220 nan 8.250 nan 0.000 0.439 257 A N 0.529 123.489 122.820 0.233 0.000 2.615 257 A HA 0.256 4.575 4.320 -0.001 0.000 0.240 257 A C 1.336 179.079 177.584 0.266 0.000 1.003 257 A CA 1.250 53.483 52.037 0.328 0.000 0.778 257 A CB -1.476 17.642 19.000 0.197 0.000 0.907 257 A HN 1.436 nan 8.150 nan 0.000 0.507 258 G N 1.060 110.015 108.800 0.258 0.000 2.199 258 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.254 258 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.254 258 G C 0.712 175.736 174.900 0.207 0.000 0.982 258 G CA 0.987 46.194 45.100 0.178 0.000 0.632 258 G HN 1.630 nan 8.290 nan 0.000 0.529 259 F N 1.035 121.083 119.950 0.164 0.000 2.259 259 F HA 0.420 4.946 4.527 -0.001 0.000 0.298 259 F C 1.247 177.098 175.800 0.084 0.000 1.088 259 F CA 0.702 58.777 58.000 0.125 0.000 1.358 259 F CB 0.060 39.166 39.000 0.177 0.000 1.040 259 F HN 0.153 nan 8.300 nan 0.000 0.505 260 L N 1.033 122.240 121.223 -0.028 0.000 2.334 260 L HA 0.183 4.522 4.340 -0.001 0.000 0.277 260 L C -0.628 176.210 176.870 -0.054 0.000 1.075 260 L CA -0.663 54.055 54.840 -0.203 0.000 0.804 260 L CB 1.084 42.939 42.059 -0.340 0.000 1.174 260 L HN -0.098 nan 8.230 nan 0.000 0.438 261 D N 2.590 123.026 120.400 0.061 0.000 2.494 261 D HA 0.188 4.827 4.640 -0.001 0.000 0.217 261 D C 1.221 177.650 176.300 0.215 0.000 1.153 261 D CA -0.254 53.815 54.000 0.114 0.000 0.954 261 D CB 0.518 41.385 40.800 0.112 0.000 1.034 261 D HN 0.401 nan 8.370 nan 0.000 0.518 262 L N 2.991 124.298 121.223 0.141 0.000 2.171 262 L HA -0.283 4.056 4.340 -0.001 0.000 0.216 262 L C 2.487 179.468 176.870 0.185 0.000 1.084 262 L CA 1.536 56.476 54.840 0.167 0.000 0.771 262 L CB -0.624 41.498 42.059 0.105 0.000 0.890 262 L HN 0.540 nan 8.230 nan 0.000 0.437 263 K N -0.770 119.706 120.400 0.127 0.000 2.362 263 K HA -0.156 4.164 4.320 -0.001 0.000 0.200 263 K C 0.693 177.316 176.600 0.038 0.000 1.046 263 K CA 1.551 57.883 56.287 0.075 0.000 0.952 263 K CB -0.048 32.478 32.500 0.043 0.000 0.753 263 K HN 0.281 nan 8.250 nan 0.000 0.466 264 D N -0.541 119.889 120.400 0.050 0.000 2.363 264 D HA 0.089 4.728 4.640 -0.001 0.000 0.214 264 D C 0.080 176.101 176.300 -0.465 0.000 1.093 264 D CA 0.234 54.126 54.000 -0.180 0.000 0.837 264 D CB 0.269 40.927 40.800 -0.237 0.000 0.948 264 D HN 0.264 nan 8.370 nan 0.000 0.507 265 F N -0.327 119.640 119.950 0.028 0.000 2.871 265 F HA 0.310 4.837 4.527 -0.001 0.000 0.344 265 F C 0.379 176.225 175.800 0.076 0.000 1.078 265 F CA -0.077 57.952 58.000 0.047 0.000 1.149 265 F CB 1.295 40.315 39.000 0.033 0.000 1.087 265 F HN -0.262 nan 8.300 nan 0.000 0.557 266 L N 0.377 121.726 121.223 0.211 0.000 2.422 266 L HA 0.504 4.843 4.340 -0.001 0.000 0.264 266 L C -2.593 174.359 176.870 0.137 0.000 0.984 266 L CA -2.137 52.831 54.840 0.213 0.000 0.819 266 L CB 2.460 44.681 42.059 0.270 0.000 1.330 266 L HN -0.322 nan 8.230 nan 0.000 0.410 267 P HA 0.069 nan 4.420 nan 0.000 0.268 267 P C 0.039 177.307 177.300 -0.053 0.000 1.208 267 P CA -0.121 62.961 63.100 -0.029 0.000 0.777 267 P CB 0.623 32.241 31.700 -0.137 0.000 0.875 268 K N 2.214 122.568 120.400 -0.076 0.000 2.032 268 K HA -0.288 4.031 4.320 -0.001 0.000 0.218 268 K C 1.787 178.343 176.600 -0.074 0.000 1.054 268 K CA 2.383 58.636 56.287 -0.057 0.000 0.941 268 K CB -0.477 31.983 32.500 -0.066 0.000 0.720 268 K HN 0.664 nan 8.250 nan 0.000 0.449 269 E N 0.339 120.426 120.200 -0.190 0.000 2.339 269 E HA -0.237 4.112 4.350 -0.001 0.000 0.201 269 E C 1.034 177.593 176.600 -0.068 0.000 1.015 269 E CA 1.451 57.723 56.400 -0.214 0.000 0.841 269 E CB -0.295 29.175 29.700 -0.382 0.000 0.754 269 E HN 0.628 nan 8.360 nan 0.000 0.508 270 Y N -0.331 120.009 120.300 0.068 0.000 2.481 270 Y HA 0.170 4.719 4.550 -0.001 0.000 0.247 270 Y C 1.965 177.943 175.900 0.129 0.000 1.151 270 Y CA -0.707 57.468 58.100 0.124 0.000 1.238 270 Y CB 0.925 39.578 38.460 0.321 0.000 1.179 270 Y HN -0.074 nan 8.280 nan 0.000 0.524 271 V N 1.396 121.433 119.914 0.205 0.000 2.295 271 V HA -0.299 3.821 4.120 -0.001 0.000 0.246 271 V C 1.732 177.894 176.094 0.113 0.000 1.049 271 V CA 2.032 64.420 62.300 0.147 0.000 1.024 271 V CB -0.430 31.446 31.823 0.089 0.000 0.648 271 V HN 0.397 nan 8.190 nan 0.000 0.447 272 K N 0.332 120.778 120.400 0.076 0.000 2.911 272 K HA 0.098 4.417 4.320 -0.001 0.000 0.239 272 K C 0.754 177.365 176.600 0.017 0.000 1.090 272 K CA 0.121 56.433 56.287 0.043 0.000 1.225 272 K CB 0.181 32.696 32.500 0.023 0.000 1.087 272 K HN 0.339 nan 8.250 nan 0.000 0.464 273 Q N 1.052 120.870 119.800 0.030 0.000 2.247 273 Q HA 0.096 4.436 4.340 -0.001 0.000 0.211 273 Q C -0.389 175.626 176.000 0.025 0.000 0.861 273 Q CA -0.024 55.731 55.803 -0.079 0.000 0.949 273 Q CB 0.562 29.084 28.738 -0.360 0.000 1.115 273 Q HN 0.250 nan 8.270 nan 0.000 0.507 274 K N 0.481 120.931 120.400 0.085 0.000 3.419 274 K HA -0.158 4.161 4.320 -0.001 0.000 0.272 274 K C 0.529 177.218 176.600 0.149 0.000 0.973 274 K CA 0.848 57.190 56.287 0.091 0.000 0.749 274 K CB -2.052 30.481 32.500 0.056 0.000 1.403 274 K HN 0.467 nan 8.250 nan 0.000 0.456 275 G N -0.103 108.826 108.800 0.215 0.000 3.605 275 G HA2 0.022 3.981 3.960 -0.001 0.000 0.277 275 G HA3 0.022 3.981 3.960 -0.001 0.000 0.277 275 G C 0.991 175.874 174.900 -0.028 0.000 1.093 275 G CA 0.114 45.327 45.100 0.189 0.000 0.821 275 G HN 0.459 nan 8.290 nan 0.000 0.532 276 E N 0.511 120.679 120.200 -0.053 0.000 2.268 276 E HA -0.106 4.243 4.350 -0.001 0.000 0.195 276 E C 2.249 178.720 176.600 -0.215 0.000 0.995 276 E CA 0.418 56.678 56.400 -0.235 0.000 0.836 276 E CB 0.111 29.701 29.700 -0.185 0.000 0.763 276 E HN 0.125 nan 8.360 nan 0.000 0.491 277 R N 0.740 121.225 120.500 -0.024 0.000 2.062 277 R HA -0.041 4.299 4.340 -0.001 0.000 0.229 277 R C 2.181 178.480 176.300 -0.001 0.000 1.128 277 R CA 1.076 57.211 56.100 0.060 0.000 0.960 277 R CB -0.435 29.904 30.300 0.065 0.000 0.855 277 R HN 0.186 nan 8.270 nan 0.000 0.432 278 K N 0.374 120.735 120.400 -0.065 0.000 2.097 278 K HA -0.021 4.298 4.320 -0.001 0.000 0.206 278 K C 2.222 178.724 176.600 -0.163 0.000 1.049 278 K CA 1.061 57.273 56.287 -0.126 0.000 0.933 278 K CB -0.154 32.222 32.500 -0.207 0.000 0.717 278 K HN 0.137 nan 8.250 nan 0.000 0.442 279 I N 0.259 120.706 120.570 -0.206 0.000 2.202 279 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 279 I C 2.098 178.148 176.117 -0.111 0.000 1.091 279 I CA 1.515 62.682 61.300 -0.221 0.000 1.368 279 I CB -0.325 37.473 38.000 -0.335 0.000 1.058 279 I HN 0.089 nan 8.210 nan 0.000 0.410 280 F N 0.721 120.617 119.950 -0.089 0.000 2.216 280 F HA -0.273 4.253 4.527 -0.001 0.000 0.300 280 F C 2.830 178.463 175.800 -0.278 0.000 1.085 280 F CA 1.036 58.937 58.000 -0.166 0.000 1.326 280 F CB -0.207 38.712 39.000 -0.136 0.000 1.027 280 F HN 0.183 nan 8.300 nan 0.000 0.497 281 Q N 0.749 120.543 119.800 -0.010 0.000 2.079 281 Q HA -0.195 4.144 4.340 -0.001 0.000 0.200 281 Q C 2.297 178.232 176.000 -0.108 0.000 0.974 281 Q CA 1.468 57.223 55.803 -0.081 0.000 0.840 281 Q CB -0.178 28.519 28.738 -0.068 0.000 0.898 281 Q HN 0.378 nan 8.270 nan 0.000 0.430 282 A N 0.078 122.828 122.820 -0.116 0.000 1.930 282 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 282 A C 1.899 179.407 177.584 -0.126 0.000 1.175 282 A CA 1.528 53.459 52.037 -0.177 0.000 0.627 282 A CB -0.976 17.878 19.000 -0.243 0.000 0.815 282 A HN 0.703 nan 8.150 nan 0.000 0.443 283 H N -0.508 118.468 119.070 -0.156 0.000 2.321 283 H HA -0.114 4.441 4.556 -0.001 0.000 0.300 283 H C 2.214 177.501 175.328 -0.069 0.000 1.087 283 H CA 1.627 57.630 56.048 -0.076 0.000 1.319 283 H CB -0.025 29.769 29.762 0.053 0.000 1.379 283 H HN 0.463 nan 8.280 nan 0.000 0.501 284 K N 0.244 120.525 120.400 -0.199 0.000 2.097 284 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 284 K C 1.661 178.203 176.600 -0.096 0.000 1.049 284 K CA 1.357 57.511 56.287 -0.220 0.000 0.933 284 K CB 0.087 32.421 32.500 -0.276 0.000 0.717 284 K HN 0.353 nan 8.250 nan 0.000 0.442 285 N N 0.422 119.067 118.700 -0.092 0.000 2.520 285 N HA -0.104 4.635 4.740 -0.001 0.000 0.185 285 N C 1.291 176.774 175.510 -0.045 0.000 1.068 285 N CA 0.716 53.723 53.050 -0.072 0.000 0.911 285 N CB -0.282 38.147 38.487 -0.097 0.000 0.961 285 N HN 0.275 nan 8.380 nan 0.000 0.446 286 C N 0.004 119.289 119.300 -0.025 0.000 2.500 286 C HA 0.195 4.654 4.460 -0.001 0.000 0.273 286 C C 1.840 176.863 174.990 0.054 0.000 1.428 286 C CA 0.294 59.331 59.018 0.032 0.000 1.766 286 C CB -1.379 26.416 27.740 0.091 0.000 1.817 286 C HN 0.603 nan 8.230 nan 0.000 0.543 287 G N 0.680 109.498 108.800 0.030 0.000 2.574 287 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.286 287 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.286 287 G C 0.139 175.070 174.900 0.052 0.000 1.212 287 G CA 0.704 45.821 45.100 0.030 0.000 0.979 287 G HN 0.366 nan 8.290 nan 0.000 0.557 288 Q N 0.193 120.022 119.800 0.049 0.000 2.212 288 Q HA 0.474 4.814 4.340 -0.001 0.000 0.213 288 Q C 1.286 177.327 176.000 0.069 0.000 0.874 288 Q CA -0.029 55.808 55.803 0.057 0.000 0.965 288 Q CB 0.168 28.929 28.738 0.038 0.000 1.074 288 Q HN 0.586 nan 8.270 nan 0.000 0.473 289 M N 1.245 120.894 119.600 0.083 0.000 2.255 289 M HA -0.057 4.422 4.480 -0.001 0.000 0.356 289 M C 0.217 176.570 176.300 0.088 0.000 1.338 289 M CA 0.200 55.554 55.300 0.090 0.000 0.962 289 M CB 0.476 33.151 32.600 0.126 0.000 1.877 289 M HN 0.355 nan 8.290 nan 0.000 0.463 290 S N 3.258 118.996 115.700 0.064 0.000 2.617 290 S HA 0.044 4.513 4.470 -0.001 0.000 0.259 290 S C 0.812 175.437 174.600 0.042 0.000 1.301 290 S CA 0.007 58.236 58.200 0.049 0.000 0.984 290 S CB 1.065 64.283 63.200 0.030 0.000 0.954 290 S HN 0.908 nan 8.310 nan 0.000 0.572 291 E N -0.120 120.092 120.200 0.019 0.000 2.047 291 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 291 E C 1.769 178.332 176.600 -0.062 0.000 0.987 291 E CA 1.082 57.469 56.400 -0.022 0.000 0.799 291 E CB -0.155 29.526 29.700 -0.033 0.000 0.752 291 E HN 0.698 nan 8.360 nan 0.000 0.449 292 I N 1.688 122.232 120.570 -0.043 0.000 2.151 292 I HA -0.278 3.891 4.170 -0.001 0.000 0.243 292 I C 2.505 178.594 176.117 -0.047 0.000 1.080 292 I CA 1.580 62.849 61.300 -0.052 0.000 1.339 292 I CB -1.205 36.780 38.000 -0.026 0.000 1.039 292 I HN 0.344 nan 8.210 nan 0.000 0.409 293 E N 0.661 120.852 120.200 -0.014 0.000 2.110 293 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 293 E C 2.275 178.874 176.600 -0.000 0.000 0.988 293 E CA 1.249 57.649 56.400 0.001 0.000 0.804 293 E CB 0.116 29.834 29.700 0.030 0.000 0.745 293 E HN 0.457 nan 8.360 nan 0.000 0.458 294 A N 1.286 124.122 122.820 0.025 0.000 1.930 294 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 294 A C 1.983 179.519 177.584 -0.079 0.000 1.175 294 A CA 1.422 53.508 52.037 0.082 0.000 0.627 294 A CB -0.243 18.851 19.000 0.156 0.000 0.815 294 A HN 0.111 nan 8.150 nan 0.000 0.443 295 K N -0.396 119.894 120.400 -0.183 0.000 2.025 295 K HA -0.061 4.258 4.320 -0.001 0.000 0.207 295 K C 1.888 178.424 176.600 -0.107 0.000 1.049 295 K CA 1.378 57.484 56.287 -0.300 0.000 0.933 295 K CB -0.464 31.797 32.500 -0.399 0.000 0.714 295 K HN 0.279 nan 8.250 nan 0.000 0.438 296 V N 1.709 121.570 119.914 -0.089 0.000 2.282 296 V HA -0.288 3.831 4.120 -0.001 0.000 0.249 296 V C 2.178 178.217 176.094 -0.092 0.000 1.057 296 V CA 1.832 64.098 62.300 -0.057 0.000 1.032 296 V CB -0.529 31.267 31.823 -0.045 0.000 0.645 296 V HN 0.297 nan 8.190 nan 0.000 0.447 297 R N -1.824 118.565 120.500 -0.185 0.000 2.189 297 R HA -0.102 4.238 4.340 -0.001 0.000 0.218 297 R C 2.202 178.159 176.300 -0.571 0.000 1.074 297 R CA 1.256 57.144 56.100 -0.352 0.000 0.991 297 R CB -0.314 29.738 30.300 -0.413 0.000 0.883 297 R HN 0.670 nan 8.270 nan 0.000 0.457 298 Y N 0.623 120.587 120.300 -0.561 0.000 2.153 298 Y HA -0.202 4.348 4.550 -0.001 0.000 0.289 298 Y C 2.124 178.030 175.900 0.009 0.000 1.127 298 Y CA 1.245 59.181 58.100 -0.273 0.000 1.131 298 Y CB 0.020 38.497 38.460 0.029 0.000 0.995 298 Y HN -0.251 nan 8.280 nan 0.000 0.505 299 V N 0.875 120.948 119.914 0.264 0.000 2.287 299 V HA -0.340 3.779 4.120 -0.001 0.000 0.248 299 V C 2.189 178.288 176.094 0.008 0.000 1.053 299 V CA 2.319 64.718 62.300 0.165 0.000 1.027 299 V CB -0.683 31.205 31.823 0.107 0.000 0.646 299 V HN 0.327 nan 8.190 nan 0.000 0.447 300 K N -0.431 119.947 120.400 -0.037 0.000 2.032 300 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 300 K C 2.145 178.705 176.600 -0.067 0.000 1.048 300 K CA 1.655 57.898 56.287 -0.073 0.000 0.927 300 K CB -0.461 31.998 32.500 -0.069 0.000 0.712 300 K HN 0.273 nan 8.250 nan 0.000 0.441 301 L N 1.002 122.193 121.223 -0.055 0.000 2.042 301 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 301 L C 2.187 179.132 176.870 0.124 0.000 1.076 301 L CA 1.866 56.694 54.840 -0.020 0.000 0.749 301 L CB -0.601 41.374 42.059 -0.140 0.000 0.893 301 L HN 0.138 nan 8.230 nan 0.000 0.432 302 A N -0.646 122.296 122.820 0.203 0.000 1.930 302 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 302 A C 2.400 179.956 177.584 -0.045 0.000 1.175 302 A CA 1.664 53.841 52.037 0.233 0.000 0.627 302 A CB -0.511 18.570 19.000 0.135 0.000 0.815 302 A HN 0.495 nan 8.150 nan 0.000 0.443 303 R N 0.158 120.397 120.500 -0.434 0.000 2.189 303 R HA -0.062 4.277 4.340 -0.001 0.000 0.218 303 R C 2.298 178.452 176.300 -0.243 0.000 1.074 303 R CA 1.292 56.923 56.100 -0.782 0.000 0.991 303 R CB -0.209 29.742 30.300 -0.583 0.000 0.883 303 R HN 0.699 nan 8.270 nan 0.000 0.457 304 S N 0.099 115.750 115.700 -0.082 0.000 2.527 304 S HA 0.073 4.542 4.470 -0.001 0.000 0.222 304 S C 0.879 175.520 174.600 0.069 0.000 0.985 304 S CA -0.031 58.167 58.200 -0.003 0.000 0.921 304 S CB -0.042 63.154 63.200 -0.006 0.000 0.772 304 S HN 0.079 nan 8.310 nan 0.000 0.529 305 L N 1.597 122.910 121.223 0.149 0.000 2.397 305 L HA 0.345 4.684 4.340 -0.001 0.000 0.271 305 L C 1.626 178.632 176.870 0.227 0.000 1.148 305 L CA -0.632 54.342 54.840 0.222 0.000 0.825 305 L CB 0.612 42.892 42.059 0.369 0.000 1.117 305 L HN 0.089 nan 8.230 nan 0.000 0.456 306 K N 1.046 121.558 120.400 0.187 0.000 2.209 306 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 306 K C 1.653 178.379 176.600 0.210 0.000 1.048 306 K CA 1.851 58.234 56.287 0.161 0.000 0.940 306 K CB -0.134 32.444 32.500 0.130 0.000 0.729 306 K HN 0.812 nan 8.250 nan 0.000 0.451 307 T N -2.310 112.426 114.554 0.304 0.000 3.148 307 T HA -0.008 4.342 4.350 -0.001 0.000 0.253 307 T C 0.478 175.238 174.700 0.099 0.000 1.134 307 T CA -0.366 61.970 62.100 0.394 0.000 1.051 307 T CB -0.510 68.629 68.868 0.452 0.000 0.959 307 T HN 0.157 nan 8.240 nan 0.000 0.525 308 Y N 2.141 122.367 120.300 -0.123 0.000 2.377 308 Y HA 0.433 4.983 4.550 -0.001 0.000 0.330 308 Y C 1.359 177.141 175.900 -0.196 0.000 1.108 308 Y CA 0.277 58.150 58.100 -0.379 0.000 1.308 308 Y CB 0.221 38.642 38.460 -0.064 0.000 1.216 308 Y HN 0.342 nan 8.280 nan 0.000 0.518 309 G N 3.580 111.827 108.800 -0.922 0.000 2.155 309 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.257 309 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.257 309 G C -0.705 174.009 174.900 -0.311 0.000 0.983 309 G CA 0.285 45.032 45.100 -0.589 0.000 0.676 309 G HN 0.714 nan 8.290 nan 0.000 0.528 310 V N 1.076 120.813 119.914 -0.295 0.000 2.394 310 V HA 0.555 4.674 4.120 -0.001 0.000 0.282 310 V C 0.712 176.566 176.094 -0.401 0.000 1.031 310 V CA -0.284 61.800 62.300 -0.360 0.000 0.881 310 V CB 1.809 33.318 31.823 -0.523 0.000 0.982 310 V HN 0.308 nan 8.190 nan 0.000 0.451 311 S N 5.664 121.179 115.700 -0.307 0.000 2.430 311 S HA 0.494 4.963 4.470 -0.001 0.000 0.282 311 S C -0.448 173.959 174.600 -0.322 0.000 1.186 311 S CA -0.084 57.974 58.200 -0.237 0.000 1.060 311 S CB -0.318 62.847 63.200 -0.058 0.000 0.966 311 S HN 0.448 nan 8.310 nan 0.000 0.501 312 F N 2.401 122.218 119.950 -0.221 0.000 2.432 312 F HA 0.646 5.172 4.527 -0.001 0.000 0.329 312 F C -0.108 175.442 175.800 -0.416 0.000 1.076 312 F CA -0.827 57.098 58.000 -0.125 0.000 1.018 312 F CB 1.066 40.031 39.000 -0.059 0.000 1.201 312 F HN 0.377 nan 8.300 nan 0.000 0.489 313 F N 2.225 122.307 119.950 0.219 0.000 2.569 313 F HA 0.415 4.941 4.527 -0.002 0.000 0.312 313 F C -0.785 175.091 175.800 0.126 0.000 1.109 313 F CA -0.997 57.066 58.000 0.106 0.000 0.919 313 F CB 1.600 40.612 39.000 0.020 0.000 1.211 313 F HN 0.094 nan 8.300 nan 0.000 0.446 314 L N 5.637 126.993 121.223 0.221 0.000 2.295 314 L HA 0.634 4.973 4.340 -0.001 0.000 0.288 314 L C -0.362 176.600 176.870 0.154 0.000 1.079 314 L CA -0.284 54.648 54.840 0.154 0.000 0.830 314 L CB -0.085 42.023 42.059 0.081 0.000 1.200 314 L HN 0.462 nan 8.230 nan 0.000 0.438 315 V N 2.340 122.353 119.914 0.165 0.000 3.284 315 V HA 0.723 4.842 4.120 -0.001 0.000 0.309 315 V C -0.475 175.684 176.094 0.109 0.000 1.190 315 V CA -1.041 61.337 62.300 0.131 0.000 1.038 315 V CB 1.794 33.701 31.823 0.141 0.000 1.198 315 V HN 0.658 nan 8.190 nan 0.000 0.465 316 K N 0.410 120.859 120.400 0.082 0.000 2.443 316 K HA 0.584 4.903 4.320 -0.001 0.000 0.252 316 K C -1.232 175.404 176.600 0.060 0.000 0.933 316 K CA -0.464 55.866 56.287 0.072 0.000 0.792 316 K CB 2.579 35.111 32.500 0.053 0.000 1.185 316 K HN 0.775 nan 8.250 nan 0.000 0.425 317 E N 1.912 122.161 120.200 0.082 0.000 2.166 317 E HA 0.170 4.520 4.350 -0.001 0.000 0.275 317 E C -0.931 175.711 176.600 0.070 0.000 0.941 317 E CA -0.924 55.526 56.400 0.083 0.000 0.784 317 E CB 1.674 31.467 29.700 0.155 0.000 1.115 317 E HN 0.136 nan 8.360 nan 0.000 0.399 318 K N 4.325 124.758 120.400 0.056 0.000 2.334 318 K HA 0.328 4.647 4.320 -0.001 0.000 0.265 318 K C -1.022 175.617 176.600 0.065 0.000 1.039 318 K CA 0.135 56.453 56.287 0.051 0.000 0.920 318 K CB 0.339 32.860 32.500 0.035 0.000 1.160 318 K HN 0.489 nan 8.250 nan 0.000 0.451 319 M N 2.183 121.824 119.600 0.068 0.000 2.777 319 M HA 0.470 4.949 4.480 -0.001 0.000 0.288 319 M C 0.147 176.480 176.300 0.056 0.000 1.181 319 M CA -1.213 54.130 55.300 0.073 0.000 0.758 319 M CB 1.039 33.693 32.600 0.089 0.000 1.757 319 M HN 0.411 nan 8.290 nan 0.000 0.453 320 K N 0.256 120.688 120.400 0.054 0.000 2.583 320 K HA 0.528 4.847 4.320 -0.001 0.000 0.266 320 K C 0.756 177.379 176.600 0.039 0.000 1.037 320 K CA 0.475 56.787 56.287 0.042 0.000 0.996 320 K CB -0.294 32.230 32.500 0.038 0.000 1.307 320 K HN 0.875 nan 8.250 nan 0.000 0.502 321 G N -0.324 108.495 108.800 0.032 0.000 2.320 321 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.242 321 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.242 321 G C -0.060 174.856 174.900 0.026 0.000 1.033 321 G CA 1.126 46.243 45.100 0.029 0.000 0.620 321 G HN 1.030 nan 8.290 nan 0.000 0.517 322 K N -1.671 118.746 120.400 0.028 0.000 2.755 322 K HA 0.493 4.812 4.320 -0.001 0.000 0.294 322 K C 0.123 176.740 176.600 0.027 0.000 1.060 322 K CA -0.119 56.183 56.287 0.026 0.000 0.845 322 K CB -0.226 32.289 32.500 0.025 0.000 1.539 322 K HN 0.308 nan 8.250 nan 0.000 0.379 323 N N -0.294 118.421 118.700 0.024 0.000 2.205 323 N HA 0.064 4.803 4.740 -0.001 0.000 0.201 323 N C -0.397 175.128 175.510 0.025 0.000 1.128 323 N CA -0.371 52.694 53.050 0.023 0.000 0.867 323 N CB 0.573 39.071 38.487 0.019 0.000 0.996 323 N HN 0.485 nan 8.380 nan 0.000 0.503 324 K N 0.644 121.060 120.400 0.026 0.000 2.154 324 K HA 0.266 4.585 4.320 -0.001 0.000 0.264 324 K C -0.906 175.714 176.600 0.033 0.000 1.008 324 K CA -0.660 55.644 56.287 0.027 0.000 0.937 324 K CB 0.566 33.081 32.500 0.025 0.000 1.002 324 K HN 0.004 nan 8.250 nan 0.000 0.469 325 L N 3.440 124.684 121.223 0.034 0.000 2.292 325 L HA 0.242 4.581 4.340 -0.001 0.000 0.284 325 L C -0.627 176.271 176.870 0.047 0.000 1.065 325 L CA -0.556 54.309 54.840 0.041 0.000 0.806 325 L CB 1.546 43.627 42.059 0.038 0.000 1.175 325 L HN 0.277 nan 8.230 nan 0.000 0.431 326 V N 4.848 124.798 119.914 0.059 0.000 2.408 326 V HA 0.262 4.381 4.120 -0.001 0.000 0.267 326 V C -2.032 174.107 176.094 0.076 0.000 1.047 326 V CA -1.602 60.738 62.300 0.066 0.000 0.937 326 V CB 0.767 32.636 31.823 0.076 0.000 0.999 326 V HN 0.609 nan 8.190 nan 0.000 0.472 327 P HA 0.332 nan 4.420 nan 0.000 0.267 327 P C -0.453 176.903 177.300 0.093 0.000 1.205 327 P CA -0.105 63.038 63.100 0.072 0.000 0.765 327 P CB 0.590 32.322 31.700 0.052 0.000 0.828 328 R N 2.922 123.496 120.500 0.123 0.000 2.771 328 R HA 0.580 4.919 4.340 -0.001 0.000 0.274 328 R C -1.501 174.909 176.300 0.183 0.000 0.987 328 R CA -0.810 55.385 56.100 0.158 0.000 0.908 328 R CB 1.021 31.452 30.300 0.218 0.000 1.213 328 R HN 0.328 nan 8.270 nan 0.000 0.468 329 L N 3.663 125.001 121.223 0.192 0.000 2.264 329 L HA 0.480 4.819 4.340 -0.001 0.000 0.289 329 L C -0.774 176.347 176.870 0.418 0.000 1.044 329 L CA -0.925 54.064 54.840 0.249 0.000 0.807 329 L CB 1.375 43.477 42.059 0.072 0.000 1.192 329 L HN 0.436 nan 8.230 nan 0.000 0.425 330 L N 3.978 125.489 121.223 0.480 0.000 2.276 330 L HA 0.653 4.993 4.340 -0.001 0.000 0.286 330 L C 0.200 177.300 176.870 0.383 0.000 1.024 330 L CA 0.066 55.172 54.840 0.443 0.000 0.826 330 L CB 1.246 43.533 42.059 0.380 0.000 1.211 330 L HN 0.478 nan 8.230 nan 0.000 0.422 331 G N 5.941 114.828 108.800 0.145 0.000 2.371 331 G HA2 0.651 4.610 3.960 -0.001 0.000 0.326 331 G HA3 0.651 4.610 3.960 -0.001 0.000 0.326 331 G C -1.044 173.772 174.900 -0.139 0.000 1.127 331 G CA -0.450 44.406 45.100 -0.406 0.000 0.885 331 G HN 0.424 nan 8.290 nan 0.000 0.477 332 I N 1.666 122.154 120.570 -0.137 0.000 2.499 332 I HA 0.431 4.600 4.170 -0.001 0.000 0.288 332 I C 0.428 176.548 176.117 0.006 0.000 1.048 332 I CA -0.603 60.700 61.300 0.005 0.000 1.062 332 I CB 1.300 39.348 38.000 0.080 0.000 1.238 332 I HN 0.663 nan 8.210 nan 0.000 0.426 333 T N 1.678 116.206 114.554 -0.044 0.000 2.883 333 T HA 0.431 4.780 4.350 -0.001 0.000 0.284 333 T C 0.887 175.246 174.700 -0.569 0.000 1.041 333 T CA -0.771 61.200 62.100 -0.216 0.000 1.007 333 T CB 2.036 70.787 68.868 -0.195 0.000 1.220 333 T HN 0.702 nan 8.240 nan 0.000 0.552 334 K N -0.026 119.808 120.400 -0.943 0.000 2.515 334 K HA -0.021 4.298 4.320 -0.001 0.000 0.196 334 K C 1.043 177.373 176.600 -0.450 0.000 1.038 334 K CA 1.478 57.057 56.287 -1.181 0.000 0.967 334 K CB -0.198 31.836 32.500 -0.778 0.000 0.780 334 K HN 0.861 nan 8.250 nan 0.000 0.483 335 E N -0.162 119.876 120.200 -0.270 0.000 2.702 335 E HA 0.116 4.465 4.350 -0.001 0.000 0.225 335 E C 0.034 176.603 176.600 -0.051 0.000 0.942 335 E CA -0.392 55.937 56.400 -0.119 0.000 1.210 335 E CB 0.512 30.155 29.700 -0.093 0.000 1.143 335 E HN 0.402 nan 8.360 nan 0.000 0.544 336 C N -0.924 118.351 119.300 -0.042 0.000 3.292 336 C HA 0.731 5.190 4.460 -0.001 0.000 0.338 336 C C -1.433 173.598 174.990 0.068 0.000 1.323 336 C CA -0.704 58.333 59.018 0.030 0.000 1.232 336 C CB 1.342 29.093 27.740 0.018 0.000 1.517 336 C HN 0.018 nan 8.230 nan 0.000 0.470 337 V N 2.987 123.005 119.914 0.173 0.000 2.540 337 V HA 0.762 4.882 4.120 -0.001 0.000 0.302 337 V C 0.131 176.390 176.094 0.274 0.000 1.035 337 V CA -0.180 62.269 62.300 0.248 0.000 0.873 337 V CB 1.544 33.598 31.823 0.384 0.000 0.992 337 V HN 1.077 nan 8.190 nan 0.000 0.428 338 M N 3.630 123.336 119.600 0.177 0.000 2.591 338 M HA 0.733 5.212 4.480 -0.001 0.000 0.306 338 M C -0.897 175.491 176.300 0.146 0.000 1.190 338 M CA -0.852 54.494 55.300 0.078 0.000 0.889 338 M CB 2.635 35.261 32.600 0.043 0.000 1.728 338 M HN 0.302 nan 8.290 nan 0.000 0.458 339 R N 1.735 122.244 120.500 0.015 0.000 2.265 339 R HA 0.714 5.053 4.340 -0.001 0.000 0.328 339 R C -1.384 174.982 176.300 0.111 0.000 0.969 339 R CA -0.640 55.519 56.100 0.099 0.000 0.832 339 R CB 2.043 32.326 30.300 -0.029 0.000 1.139 339 R HN 0.636 nan 8.270 nan 0.000 0.457 340 V N 2.144 122.179 119.914 0.201 0.000 2.667 340 V HA 0.123 4.242 4.120 -0.001 0.000 0.308 340 V C 0.171 176.331 176.094 0.110 0.000 1.048 340 V CA -0.904 61.491 62.300 0.158 0.000 0.928 340 V CB 2.151 34.102 31.823 0.212 0.000 1.004 340 V HN 0.633 nan 8.190 nan 0.000 0.444 341 D N 2.686 123.131 120.400 0.074 0.000 2.417 341 D HA -0.010 4.630 4.640 -0.001 0.000 0.250 341 D C 1.037 177.366 176.300 0.048 0.000 1.166 341 D CA 0.113 54.151 54.000 0.064 0.000 0.881 341 D CB 1.329 42.162 40.800 0.055 0.000 1.164 341 D HN 0.680 nan 8.370 nan 0.000 0.467 342 E N 3.949 124.180 120.200 0.052 0.000 2.209 342 E HA -0.195 4.155 4.350 -0.001 0.000 0.196 342 E C 1.136 177.754 176.600 0.031 0.000 0.993 342 E CA 1.140 57.558 56.400 0.030 0.000 0.819 342 E CB 0.314 30.039 29.700 0.042 0.000 0.745 342 E HN 0.541 nan 8.360 nan 0.000 0.477 343 K N -0.741 119.692 120.400 0.056 0.000 2.214 343 K HA -0.011 4.308 4.320 -0.001 0.000 0.210 343 K C 2.091 178.764 176.600 0.122 0.000 1.036 343 K CA 1.117 57.458 56.287 0.089 0.000 0.958 343 K CB -0.107 32.434 32.500 0.068 0.000 0.973 343 K HN 0.086 nan 8.250 nan 0.000 0.466 344 T N -0.229 114.377 114.554 0.086 0.000 3.072 344 T HA 0.026 4.375 4.350 -0.001 0.000 0.266 344 T C 0.439 175.192 174.700 0.087 0.000 1.127 344 T CA 0.497 62.648 62.100 0.084 0.000 1.107 344 T CB -0.022 68.880 68.868 0.056 0.000 0.910 344 T HN 0.194 nan 8.240 nan 0.000 0.513 345 K N 0.100 120.543 120.400 0.073 0.000 3.274 345 K HA -0.119 4.200 4.320 -0.001 0.000 0.300 345 K C -0.344 176.295 176.600 0.065 0.000 1.230 345 K CA 0.819 57.137 56.287 0.051 0.000 0.884 345 K CB -1.734 30.809 32.500 0.072 0.000 1.242 345 K HN 0.579 nan 8.250 nan 0.000 0.467 346 E N 0.434 120.671 120.200 0.061 0.000 2.343 346 E HA 0.193 4.542 4.350 -0.001 0.000 0.269 346 E C 0.109 176.742 176.600 0.055 0.000 1.047 346 E CA -0.448 55.985 56.400 0.055 0.000 0.874 346 E CB 1.121 30.845 29.700 0.039 0.000 1.033 346 E HN -0.101 nan 8.360 nan 0.000 0.409 347 V N 5.408 125.351 119.914 0.048 0.000 2.370 347 V HA 0.024 4.143 4.120 -0.001 0.000 0.257 347 V C 1.651 177.732 176.094 -0.021 0.000 1.064 347 V CA 0.169 62.486 62.300 0.029 0.000 0.975 347 V CB -0.302 31.534 31.823 0.022 0.000 1.067 347 V HN 0.615 nan 8.190 nan 0.000 0.485 348 I N 2.711 123.264 120.570 -0.028 0.000 2.233 348 I HA -0.055 4.114 4.170 -0.001 0.000 0.243 348 I C 1.144 177.171 176.117 -0.149 0.000 1.093 348 I CA 1.210 62.475 61.300 -0.058 0.000 1.380 348 I CB 0.121 38.107 38.000 -0.024 0.000 1.067 348 I HN 0.654 nan 8.210 nan 0.000 0.413 349 Q N 0.734 120.380 119.800 -0.257 0.000 2.352 349 Q HA 0.290 4.629 4.340 -0.001 0.000 0.270 349 Q C -1.225 174.364 176.000 -0.684 0.000 1.006 349 Q CA -0.525 54.979 55.803 -0.498 0.000 0.880 349 Q CB 2.266 30.612 28.738 -0.653 0.000 1.392 349 Q HN 0.179 nan 8.270 nan 0.000 0.401 350 E N 3.606 123.421 120.200 -0.641 0.000 2.256 350 E HA 0.483 4.832 4.350 -0.001 0.000 0.267 350 E C -1.436 174.825 176.600 -0.565 0.000 0.892 350 E CA -0.603 55.509 56.400 -0.480 0.000 0.775 350 E CB 1.306 30.884 29.700 -0.202 0.000 1.207 350 E HN 0.486 nan 8.360 nan 0.000 0.420 351 W N 1.606 122.846 121.300 -0.100 0.000 2.844 351 W HA 0.322 4.981 4.660 -0.001 0.000 0.340 351 W C -0.182 176.267 176.519 -0.117 0.000 1.093 351 W CA -0.858 56.374 57.345 -0.189 0.000 1.212 351 W CB 1.986 31.303 29.460 -0.237 0.000 1.422 351 W HN 0.435 nan 8.180 nan 0.000 0.515 352 S N 1.719 117.457 115.700 0.062 0.000 2.537 352 S HA 0.256 4.725 4.470 -0.001 0.000 0.275 352 S C 1.237 175.880 174.600 0.071 0.000 1.272 352 S CA -0.514 57.706 58.200 0.034 0.000 1.050 352 S CB 0.692 63.882 63.200 -0.017 0.000 0.961 352 S HN 0.461 nan 8.310 nan 0.000 0.496 353 L N 3.594 124.858 121.223 0.067 0.000 2.129 353 L HA -0.116 4.223 4.340 -0.001 0.000 0.212 353 L C 2.714 179.628 176.870 0.074 0.000 1.087 353 L CA 1.760 56.644 54.840 0.073 0.000 0.757 353 L CB -1.152 40.933 42.059 0.044 0.000 0.896 353 L HN 0.884 nan 8.230 nan 0.000 0.434 354 T N -4.307 110.278 114.554 0.051 0.000 3.098 354 T HA -0.098 4.251 4.350 -0.001 0.000 0.266 354 T C 1.149 175.881 174.700 0.052 0.000 1.145 354 T CA 1.189 63.321 62.100 0.052 0.000 1.092 354 T CB -0.532 68.359 68.868 0.038 0.000 0.908 354 T HN 0.425 nan 8.240 nan 0.000 0.526 355 N N 0.204 118.926 118.700 0.037 0.000 2.280 355 N HA 0.329 5.068 4.740 -0.001 0.000 0.192 355 N C -0.229 175.376 175.510 0.159 0.000 1.109 355 N CA -0.186 52.877 53.050 0.021 0.000 0.855 355 N CB 0.206 38.524 38.487 -0.282 0.000 0.974 355 N HN 0.437 nan 8.380 nan 0.000 0.482 356 I N 1.340 122.003 120.570 0.155 0.000 2.416 356 I HA 0.012 4.182 4.170 -0.001 0.000 0.288 356 I C 1.384 177.562 176.117 0.102 0.000 1.051 356 I CA 0.033 61.395 61.300 0.105 0.000 1.375 356 I CB 1.377 39.445 38.000 0.113 0.000 1.407 356 I HN 0.101 nan 8.210 nan 0.000 0.516 357 K N 7.399 127.818 120.400 0.032 0.000 2.168 357 K HA 0.148 4.467 4.320 -0.001 0.000 0.201 357 K C 0.369 176.931 176.600 -0.063 0.000 1.049 357 K CA 0.518 56.811 56.287 0.010 0.000 0.974 357 K CB 0.540 33.044 32.500 0.007 0.000 0.792 357 K HN 0.757 nan 8.250 nan 0.000 0.463 358 R N -1.490 118.944 120.500 -0.111 0.000 2.741 358 R HA 0.319 4.658 4.340 -0.001 0.000 0.276 358 R C -2.042 174.141 176.300 -0.194 0.000 1.028 358 R CA -1.137 54.780 56.100 -0.306 0.000 0.865 358 R CB 0.343 30.415 30.300 -0.381 0.000 1.268 358 R HN 0.127 nan 8.270 nan 0.000 0.475 359 W N -0.488 120.621 121.300 -0.319 0.000 3.217 359 W HA 0.845 5.504 4.660 -0.002 0.000 0.323 359 W C -1.842 174.422 176.519 -0.425 0.000 1.216 359 W CA -1.027 56.037 57.345 -0.469 0.000 1.194 359 W CB 1.517 30.750 29.460 -0.379 0.000 1.397 359 W HN 0.833 nan 8.180 nan 0.000 0.537 360 A N 2.035 124.622 122.820 -0.388 0.000 2.343 360 A HA 0.932 5.251 4.320 -0.001 0.000 0.316 360 A C -1.026 176.435 177.584 -0.205 0.000 1.104 360 A CA -0.649 51.214 52.037 -0.289 0.000 0.768 360 A CB 1.045 19.854 19.000 -0.319 0.000 1.213 360 A HN 1.556 nan 8.150 nan 0.000 0.456 361 A N 2.239 125.061 122.820 0.004 0.000 2.310 361 A HA 0.707 5.027 4.320 -0.001 0.000 0.304 361 A C 0.136 177.754 177.584 0.058 0.000 1.231 361 A CA 0.062 52.184 52.037 0.141 0.000 0.799 361 A CB 0.450 19.623 19.000 0.288 0.000 1.162 361 A HN 1.797 nan 8.150 nan 0.000 0.486 362 S N 2.461 118.184 115.700 0.039 0.000 2.621 362 S HA 0.736 5.205 4.470 -0.001 0.000 0.302 362 S C -2.120 172.496 174.600 0.027 0.000 1.093 362 S CA -1.406 56.802 58.200 0.014 0.000 1.017 362 S CB 1.625 64.819 63.200 -0.010 0.000 1.077 362 S HN 0.422 nan 8.310 nan 0.000 0.517 363 P HA 0.114 nan 4.420 nan 0.000 0.251 363 P C 0.140 177.449 177.300 0.016 0.000 1.251 363 P CA 0.664 63.773 63.100 0.015 0.000 0.763 363 P CB -0.016 31.689 31.700 0.009 0.000 1.067 364 K N -0.630 119.780 120.400 0.017 0.000 2.562 364 K HA 0.123 4.442 4.320 -0.001 0.000 0.218 364 K C 0.114 176.726 176.600 0.020 0.000 1.374 364 K CA 0.074 56.371 56.287 0.016 0.000 0.996 364 K CB 1.002 33.507 32.500 0.008 0.000 1.127 364 K HN 0.158 nan 8.250 nan 0.000 0.603 365 S N -1.265 114.453 115.700 0.029 0.000 2.661 365 S HA 0.555 5.024 4.470 -0.001 0.000 0.268 365 S C -1.694 172.967 174.600 0.100 0.000 1.162 365 S CA -0.890 57.333 58.200 0.038 0.000 0.817 365 S CB 1.377 64.575 63.200 -0.005 0.000 1.141 365 S HN 0.055 nan 8.310 nan 0.000 0.477 366 F N 0.708 120.599 119.950 -0.097 0.000 2.588 366 F HA 0.693 5.219 4.527 -0.001 0.000 0.314 366 F C -1.097 174.623 175.800 -0.134 0.000 1.134 366 F CA 0.104 58.040 58.000 -0.106 0.000 0.961 366 F CB 2.132 41.059 39.000 -0.122 0.000 1.239 366 F HN 0.820 nan 8.300 nan 0.000 0.448 367 T N 6.558 120.595 114.554 -0.862 0.000 2.863 367 T HA 0.664 5.013 4.350 -0.001 0.000 0.285 367 T C -1.035 173.159 174.700 -0.844 0.000 1.009 367 T CA -0.635 61.063 62.100 -0.670 0.000 0.989 367 T CB 1.774 70.344 68.868 -0.497 0.000 1.004 367 T HN 0.496 nan 8.240 nan 0.000 0.455 368 L N 2.479 123.367 121.223 -0.558 0.000 2.356 368 L HA 0.517 4.856 4.340 -0.001 0.000 0.277 368 L C -0.875 175.554 176.870 -0.735 0.000 0.996 368 L CA -0.893 53.561 54.840 -0.643 0.000 0.822 368 L CB 1.852 43.526 42.059 -0.642 0.000 1.256 368 L HN 0.603 nan 8.230 nan 0.000 0.413 369 D N 2.070 122.072 120.400 -0.663 0.000 2.414 369 D HA 0.303 4.943 4.640 -0.001 0.000 0.232 369 D C 0.025 176.098 176.300 -0.378 0.000 1.070 369 D CA -0.289 53.501 54.000 -0.349 0.000 0.839 369 D CB 0.894 41.533 40.800 -0.268 0.000 1.079 369 D HN 0.227 nan 8.370 nan 0.000 0.521 370 F N 2.408 122.388 119.950 0.049 0.000 2.765 370 F HA 0.292 4.818 4.527 -0.001 0.000 0.302 370 F C 2.148 178.006 175.800 0.097 0.000 1.111 370 F CA 0.203 58.215 58.000 0.020 0.000 1.359 370 F CB -0.026 38.963 39.000 -0.018 0.000 1.097 370 F HN 0.620 nan 8.300 nan 0.000 0.577 371 G N 1.197 110.137 108.800 0.234 0.000 2.815 371 G HA2 -0.491 3.469 3.960 -0.001 0.000 0.326 371 G HA3 -0.491 3.469 3.960 -0.001 0.000 0.326 371 G C 0.966 175.979 174.900 0.189 0.000 1.191 371 G CA 1.186 46.395 45.100 0.182 0.000 0.965 371 G HN 0.307 nan 8.290 nan 0.000 0.564 372 D N -0.611 119.900 120.400 0.185 0.000 2.075 372 D HA 0.090 4.729 4.640 -0.001 0.000 0.196 372 D C 1.913 178.342 176.300 0.214 0.000 0.985 372 D CA 1.596 55.696 54.000 0.166 0.000 0.834 372 D CB -0.433 40.454 40.800 0.144 0.000 0.987 372 D HN 0.441 nan 8.370 nan 0.000 0.452 373 Y N 1.517 121.887 120.300 0.117 0.000 1.924 373 Y HA -0.369 4.180 4.550 -0.001 0.000 0.194 373 Y C 0.967 176.920 175.900 0.088 0.000 1.165 373 Y CA 2.298 60.461 58.100 0.105 0.000 0.921 373 Y CB -0.599 37.938 38.460 0.127 0.000 0.739 373 Y HN 0.179 nan 8.280 nan 0.000 0.568 374 Q N -0.046 119.889 119.800 0.226 0.000 2.495 374 Q HA 0.462 4.801 4.340 -0.001 0.000 0.283 374 Q C -1.532 174.544 176.000 0.126 0.000 1.097 374 Q CA -0.941 54.925 55.803 0.104 0.000 0.836 374 Q CB 1.770 30.600 28.738 0.153 0.000 1.426 374 Q HN 0.205 nan 8.270 nan 0.000 0.459 375 D N -0.159 120.286 120.400 0.075 0.000 2.225 375 D HA 0.537 5.176 4.640 -0.001 0.000 0.249 375 D C -0.162 176.159 176.300 0.036 0.000 1.052 375 D CA 1.129 55.150 54.000 0.035 0.000 0.909 375 D CB 1.317 42.124 40.800 0.010 0.000 1.186 375 D HN 0.905 nan 8.370 nan 0.000 0.431 376 G N 0.050 108.807 108.800 -0.072 0.000 2.801 376 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.686 376 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.686 376 G C -0.658 174.235 174.900 -0.011 0.000 1.507 376 G CA -0.697 44.321 45.100 -0.137 0.000 0.980 376 G HN 0.254 nan 8.290 nan 0.000 0.589 377 Y N -0.519 119.848 120.300 0.112 0.000 2.561 377 Y HA 0.647 5.196 4.550 -0.001 0.000 0.422 377 Y C 0.694 176.732 175.900 0.231 0.000 1.402 377 Y CA -0.198 57.964 58.100 0.102 0.000 1.876 377 Y CB 0.144 38.588 38.460 -0.026 0.000 1.768 377 Y HN 0.834 nan 8.280 nan 0.000 0.631 378 Y N -0.039 120.387 120.300 0.211 0.000 2.317 378 Y HA 0.509 5.058 4.550 -0.001 0.000 0.329 378 Y C -1.305 174.641 175.900 0.078 0.000 1.101 378 Y CA -1.035 57.162 58.100 0.163 0.000 1.228 378 Y CB 0.911 39.455 38.460 0.140 0.000 1.123 378 Y HN 0.396 nan 8.280 nan 0.000 0.457 379 S N 4.890 120.445 115.700 -0.242 0.000 2.472 379 S HA 0.830 5.300 4.470 -0.001 0.000 0.303 379 S C -0.810 173.596 174.600 -0.325 0.000 1.099 379 S CA -0.591 57.450 58.200 -0.266 0.000 1.077 379 S CB 1.480 64.622 63.200 -0.097 0.000 1.031 379 S HN 0.729 nan 8.310 nan 0.000 0.487 380 V N 1.264 121.035 119.914 -0.239 0.000 2.962 380 V HA 0.617 4.736 4.120 -0.001 0.000 0.313 380 V C -0.800 175.277 176.094 -0.028 0.000 1.099 380 V CA -1.065 61.155 62.300 -0.133 0.000 0.971 380 V CB 1.800 33.551 31.823 -0.119 0.000 1.028 380 V HN 0.856 nan 8.190 nan 0.000 0.430 381 Q N 1.663 121.463 119.800 0.001 0.000 2.314 381 Q HA 0.613 4.953 4.340 -0.001 0.000 0.257 381 Q C -0.586 175.436 176.000 0.036 0.000 0.975 381 Q CA 0.082 55.896 55.803 0.018 0.000 0.933 381 Q CB 1.123 29.873 28.738 0.020 0.000 1.195 381 Q HN 1.114 nan 8.270 nan 0.000 0.426 382 T N 1.110 115.688 114.554 0.039 0.000 2.942 382 T HA 0.221 4.571 4.350 -0.001 0.000 0.327 382 T C 0.374 175.094 174.700 0.035 0.000 1.360 382 T CA -0.083 62.043 62.100 0.043 0.000 1.055 382 T CB 1.454 70.347 68.868 0.042 0.000 1.261 382 T HN 0.633 nan 8.240 nan 0.000 0.485 383 T N 0.266 114.842 114.554 0.036 0.000 3.107 383 T HA 0.311 4.660 4.350 -0.001 0.000 0.249 383 T C 0.629 175.344 174.700 0.025 0.000 1.096 383 T CA 0.223 62.341 62.100 0.029 0.000 1.012 383 T CB -0.126 68.759 68.868 0.029 0.000 0.977 383 T HN 0.703 nan 8.240 nan 0.000 0.527 384 E N 0.454 120.665 120.200 0.018 0.000 2.569 384 E HA 0.310 4.660 4.350 -0.001 0.000 0.205 384 E C 1.900 178.419 176.600 -0.135 0.000 1.006 384 E CA -0.297 56.096 56.400 -0.012 0.000 0.985 384 E CB 0.203 29.959 29.700 0.092 0.000 1.060 384 E HN 0.548 nan 8.360 nan 0.000 0.460 385 G N 1.597 110.358 108.800 -0.065 0.000 2.475 385 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.220 385 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.220 385 G C 1.535 176.407 174.900 -0.047 0.000 1.125 385 G CA 0.948 46.034 45.100 -0.023 0.000 0.755 385 G HN 0.185 nan 8.290 nan 0.000 0.565 386 E N 0.217 120.394 120.200 -0.040 0.000 2.072 386 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 386 E C 2.620 179.155 176.600 -0.108 0.000 0.982 386 E CA 1.047 57.430 56.400 -0.028 0.000 0.803 386 E CB -0.216 29.480 29.700 -0.007 0.000 0.755 386 E HN 0.380 nan 8.360 nan 0.000 0.453 387 Q N 0.081 119.797 119.800 -0.141 0.000 2.084 387 Q HA -0.054 4.285 4.340 -0.001 0.000 0.202 387 Q C 2.221 178.000 176.000 -0.369 0.000 0.978 387 Q CA 1.671 57.386 55.803 -0.148 0.000 0.844 387 Q CB -0.228 28.518 28.738 0.013 0.000 0.898 387 Q HN 0.403 nan 8.270 nan 0.000 0.426 388 I N -0.024 120.118 120.570 -0.713 0.000 2.202 388 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 388 I C 2.222 177.842 176.117 -0.829 0.000 1.091 388 I CA 0.982 61.627 61.300 -1.091 0.000 1.368 388 I CB -0.578 36.494 38.000 -1.547 0.000 1.058 388 I HN 0.172 nan 8.210 nan 0.000 0.410 389 A N 0.405 122.871 122.820 -0.590 0.000 1.883 389 A HA -0.317 4.003 4.320 -0.001 0.000 0.217 389 A C 2.356 179.779 177.584 -0.267 0.000 1.186 389 A CA 2.155 54.055 52.037 -0.229 0.000 0.624 389 A CB -0.876 18.285 19.000 0.268 0.000 0.822 389 A HN 0.538 nan 8.150 nan 0.000 0.444 390 Q N -1.047 118.647 119.800 -0.178 0.000 2.124 390 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 390 Q C 1.963 177.810 176.000 -0.255 0.000 0.977 390 Q CA 1.605 57.322 55.803 -0.145 0.000 0.850 390 Q CB -0.227 28.452 28.738 -0.100 0.000 0.901 390 Q HN 0.534 nan 8.270 nan 0.000 0.429 391 L N 0.563 121.586 121.223 -0.334 0.000 2.017 391 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 391 L C 2.065 178.609 176.870 -0.543 0.000 1.073 391 L CA 1.590 56.166 54.840 -0.439 0.000 0.745 391 L CB -0.329 41.531 42.059 -0.331 0.000 0.894 391 L HN 0.316 nan 8.230 nan 0.000 0.432 392 I N -0.822 119.470 120.570 -0.465 0.000 2.179 392 I HA -0.302 3.867 4.170 -0.001 0.000 0.242 392 I C 2.582 178.448 176.117 -0.419 0.000 1.088 392 I CA 1.110 62.146 61.300 -0.441 0.000 1.357 392 I CB -0.626 36.974 38.000 -0.667 0.000 1.051 392 I HN 0.357 nan 8.210 nan 0.000 0.409 393 A N 1.086 123.653 122.820 -0.421 0.000 1.873 393 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 393 A C 2.447 179.991 177.584 -0.067 0.000 1.193 393 A CA 2.179 54.143 52.037 -0.122 0.000 0.629 393 A CB -1.594 17.456 19.000 0.083 0.000 0.826 393 A HN 0.467 nan 8.150 nan 0.000 0.447 394 G N -1.666 107.043 108.800 -0.153 0.000 2.476 394 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 394 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 394 G C 1.551 176.438 174.900 -0.023 0.000 1.164 394 G CA 1.227 46.250 45.100 -0.128 0.000 0.768 394 G HN 0.664 nan 8.290 nan 0.000 0.560 395 Y N 0.186 120.446 120.300 -0.066 0.000 2.224 395 Y HA -0.018 4.532 4.550 -0.001 0.000 0.289 395 Y C 2.832 178.711 175.900 -0.035 0.000 1.146 395 Y CA 0.250 58.317 58.100 -0.055 0.000 1.182 395 Y CB -0.066 38.348 38.460 -0.077 0.000 0.983 395 Y HN 0.125 nan 8.280 nan 0.000 0.524 396 I N -0.080 120.561 120.570 0.119 0.000 2.315 396 I HA -0.288 3.881 4.170 -0.001 0.000 0.248 396 I C 1.627 177.801 176.117 0.094 0.000 1.117 396 I CA 1.098 62.456 61.300 0.095 0.000 1.404 396 I CB -0.325 37.736 38.000 0.102 0.000 1.071 396 I HN 0.240 nan 8.210 nan 0.000 0.419 397 D N 0.860 121.312 120.400 0.087 0.000 2.144 397 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 397 D C 2.159 178.497 176.300 0.062 0.000 0.984 397 D CA 1.159 55.202 54.000 0.072 0.000 0.834 397 D CB -0.009 40.825 40.800 0.058 0.000 0.955 397 D HN 0.195 nan 8.370 nan 0.000 0.465 398 I N 0.933 121.546 120.570 0.072 0.000 2.315 398 I HA -0.155 4.014 4.170 -0.001 0.000 0.248 398 I C 2.448 178.594 176.117 0.047 0.000 1.117 398 I CA 0.572 61.908 61.300 0.061 0.000 1.404 398 I CB -0.850 37.197 38.000 0.079 0.000 1.071 398 I HN 0.047 nan 8.210 nan 0.000 0.419 399 I N -0.100 120.500 120.570 0.050 0.000 2.163 399 I HA -0.234 3.935 4.170 -0.001 0.000 0.243 399 I C 1.580 177.717 176.117 0.034 0.000 1.085 399 I CA 0.630 61.951 61.300 0.036 0.000 1.347 399 I CB -0.280 37.742 38.000 0.038 0.000 1.044 399 I HN 0.119 nan 8.210 nan 0.000 0.408 400 L N 0.000 121.247 121.223 0.040 0.000 2.949 400 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 400 L CA 0.000 54.861 54.840 0.035 0.000 0.813 400 L CB 0.000 42.083 42.059 0.040 0.000 0.961 400 L HN 0.000 nan 8.230 nan 0.000 0.502