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 1g9z_1_B DATA FIRST_RESID 202 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIKPNQ SYKFKHQLSL TFQVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD 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 202 N HA 0.000 nan 4.740 nan 0.000 0.220 202 N C 0.000 175.476 175.510 -0.057 0.000 1.280 202 N CA 0.000 53.045 53.050 -0.007 0.000 0.885 202 N CB 0.000 38.492 38.487 0.008 0.000 1.341 203 T N 1.574 116.065 114.554 -0.106 0.000 2.905 203 T HA -0.033 4.317 4.350 -0.000 0.000 0.299 203 T C 0.172 174.621 174.700 -0.419 0.000 1.024 203 T CA 0.667 62.602 62.100 -0.275 0.000 1.151 203 T CB 0.181 68.827 68.868 -0.370 0.000 0.987 203 T HN 0.392 nan 8.240 nan 0.000 0.535 204 K N 4.556 124.730 120.400 -0.377 0.000 2.235 204 K HA 0.398 4.718 4.320 -0.000 0.000 0.266 204 K C -1.693 174.714 176.600 -0.323 0.000 0.980 204 K CA -0.549 55.581 56.287 -0.261 0.000 0.849 204 K CB 0.452 32.892 32.500 -0.099 0.000 1.098 204 K HN 0.561 nan 8.250 nan 0.000 0.445 205 Y N 2.012 122.379 120.300 0.113 0.000 2.352 205 Y HA 0.308 4.857 4.550 -0.000 0.000 0.326 205 Y C 0.531 176.523 175.900 0.154 0.000 1.166 205 Y CA -0.787 57.403 58.100 0.150 0.000 1.182 205 Y CB 1.111 39.752 38.460 0.301 0.000 1.216 205 Y HN 0.685 nan 8.280 nan 0.000 0.474 206 N N 1.730 120.616 118.700 0.310 0.000 2.497 206 N HA 0.004 4.744 4.740 -0.000 0.000 0.268 206 N C 1.081 176.742 175.510 0.252 0.000 1.171 206 N CA -0.002 53.177 53.050 0.215 0.000 0.948 206 N CB 0.702 39.279 38.487 0.151 0.000 1.069 206 N HN 0.684 nan 8.380 nan 0.000 0.460 207 K N 2.493 122.987 120.400 0.157 0.000 2.113 207 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 207 K C 0.854 177.409 176.600 -0.074 0.000 1.047 207 K CA 1.530 57.852 56.287 0.059 0.000 0.928 207 K CB 0.100 32.627 32.500 0.045 0.000 0.716 207 K HN 0.679 nan 8.250 nan 0.000 0.446 208 E N -0.495 119.713 120.200 0.013 0.000 2.106 208 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 208 E C 1.772 178.415 176.600 0.073 0.000 0.984 208 E CA 1.062 57.465 56.400 0.005 0.000 0.806 208 E CB -0.160 29.563 29.700 0.038 0.000 0.750 208 E HN 0.330 nan 8.360 nan 0.000 0.458 209 F N 1.408 121.360 119.950 0.003 0.000 2.146 209 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 209 F C 1.818 177.657 175.800 0.065 0.000 1.096 209 F CA 1.173 59.197 58.000 0.038 0.000 1.275 209 F CB -0.149 38.880 39.000 0.047 0.000 1.008 209 F HN -0.105 nan 8.300 nan 0.000 0.480 210 L N -0.282 120.894 121.223 -0.078 0.000 2.093 210 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 210 L C 2.517 179.247 176.870 -0.232 0.000 1.085 210 L CA 1.054 55.791 54.840 -0.171 0.000 0.755 210 L CB -0.762 41.374 42.059 0.128 0.000 0.904 210 L HN 0.236 nan 8.230 nan 0.000 0.435 211 L N -1.468 119.521 121.223 -0.390 0.000 2.027 211 L HA -0.266 4.074 4.340 -0.000 0.000 0.206 211 L C 2.627 179.418 176.870 -0.131 0.000 1.074 211 L CA 1.429 56.029 54.840 -0.399 0.000 0.745 211 L CB -0.555 41.238 42.059 -0.442 0.000 0.898 211 L HN 0.205 nan 8.230 nan 0.000 0.433 212 Y N 0.023 120.226 120.300 -0.163 0.000 2.163 212 Y HA -0.277 4.272 4.550 -0.000 0.000 0.288 212 Y C 2.316 178.193 175.900 -0.039 0.000 1.136 212 Y CA 1.537 59.600 58.100 -0.062 0.000 1.147 212 Y CB -0.163 38.285 38.460 -0.021 0.000 0.987 212 Y HN 0.044 nan 8.280 nan 0.000 0.509 213 L N 0.876 122.069 121.223 -0.050 0.000 2.083 213 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 213 L C 2.421 179.277 176.870 -0.024 0.000 1.083 213 L CA 2.026 56.806 54.840 -0.100 0.000 0.752 213 L CB -1.373 40.437 42.059 -0.414 0.000 0.899 213 L HN 0.318 nan 8.230 nan 0.000 0.433 214 A N -0.652 122.137 122.820 -0.052 0.000 1.902 214 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 214 A C 2.344 179.925 177.584 -0.006 0.000 1.181 214 A CA 1.533 53.577 52.037 0.011 0.000 0.623 214 A CB -1.489 17.552 19.000 0.067 0.000 0.818 214 A HN 0.510 nan 8.150 nan 0.000 0.443 215 G N -1.603 107.151 108.800 -0.077 0.000 2.402 215 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.216 215 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.216 215 G C 1.474 176.292 174.900 -0.137 0.000 1.162 215 G CA 1.029 46.057 45.100 -0.120 0.000 0.777 215 G HN 0.453 nan 8.290 nan 0.000 0.539 216 F N 0.824 120.598 119.950 -0.293 0.000 2.171 216 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 216 F C 2.748 178.495 175.800 -0.088 0.000 1.090 216 F CA 1.127 58.991 58.000 -0.226 0.000 1.293 216 F CB 0.046 38.931 39.000 -0.191 0.000 1.013 216 F HN 0.004 nan 8.300 nan 0.000 0.486 217 V N -0.072 119.969 119.914 0.211 0.000 2.307 217 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 217 V C 1.947 178.073 176.094 0.053 0.000 1.045 217 V CA 2.143 64.559 62.300 0.193 0.000 1.024 217 V CB -0.598 31.411 31.823 0.309 0.000 0.651 217 V HN 0.246 nan 8.190 nan 0.000 0.449 218 D N 0.312 120.716 120.400 0.008 0.000 2.221 218 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 218 D C 2.035 178.282 176.300 -0.088 0.000 0.982 218 D CA 1.547 55.528 54.000 -0.032 0.000 0.857 218 D CB -0.284 40.492 40.800 -0.040 0.000 0.934 218 D HN 0.494 nan 8.370 nan 0.000 0.475 219 G N -0.003 108.700 108.800 -0.162 0.000 2.473 219 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.212 219 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.212 219 G C 1.020 175.778 174.900 -0.237 0.000 1.211 219 G CA 0.352 45.304 45.100 -0.245 0.000 0.813 219 G HN 0.081 nan 8.290 nan 0.000 0.541 220 D N 0.157 120.383 120.400 -0.290 0.000 2.469 220 D HA 0.240 4.880 4.640 -0.000 0.000 0.215 220 D C 1.137 177.410 176.300 -0.044 0.000 1.154 220 D CA -0.019 53.872 54.000 -0.182 0.000 0.832 220 D CB 0.836 41.481 40.800 -0.259 0.000 1.008 220 D HN 0.268 nan 8.370 nan 0.000 0.506 221 G N -0.289 108.504 108.800 -0.013 0.000 2.522 221 G HA2 0.475 4.435 3.960 -0.000 0.000 0.304 221 G HA3 0.475 4.435 3.960 -0.000 0.000 0.304 221 G C -0.609 174.251 174.900 -0.067 0.000 1.210 221 G CA -0.295 44.783 45.100 -0.037 0.000 0.960 221 G HN 0.018 nan 8.290 nan 0.000 0.497 222 S N -1.051 114.571 115.700 -0.130 0.000 2.572 222 S HA 0.502 4.972 4.470 -0.000 0.000 0.274 222 S C -0.982 173.600 174.600 -0.030 0.000 1.150 222 S CA -0.629 57.531 58.200 -0.066 0.000 0.944 222 S CB 0.870 64.027 63.200 -0.071 0.000 1.071 222 S HN 0.431 nan 8.310 nan 0.000 0.479 223 I N 5.746 126.349 120.570 0.056 0.000 2.359 223 I HA 0.443 4.613 4.170 -0.000 0.000 0.284 223 I C -0.652 175.508 176.117 0.072 0.000 1.018 223 I CA -0.391 60.984 61.300 0.126 0.000 1.173 223 I CB 0.936 39.029 38.000 0.156 0.000 1.326 223 I HN 0.509 nan 8.210 nan 0.000 0.462 224 I N 5.414 126.024 120.570 0.067 0.000 2.460 224 I HA 0.709 4.878 4.170 -0.000 0.000 0.298 224 I C 0.102 176.253 176.117 0.056 0.000 0.989 224 I CA -0.607 60.720 61.300 0.045 0.000 1.173 224 I CB 1.962 39.976 38.000 0.023 0.000 1.338 224 I HN 0.530 nan 8.210 nan 0.000 0.456 225 A N 5.716 128.562 122.820 0.044 0.000 2.359 225 A HA 0.757 5.077 4.320 -0.000 0.000 0.303 225 A C -0.900 176.700 177.584 0.026 0.000 1.066 225 A CA -0.490 51.574 52.037 0.044 0.000 0.730 225 A CB 1.393 20.423 19.000 0.049 0.000 1.211 225 A HN 0.758 nan 8.150 nan 0.000 0.439 226 Q N 0.882 120.696 119.800 0.023 0.000 2.456 226 Q HA 0.630 4.970 4.340 -0.000 0.000 0.283 226 Q C -1.409 174.597 176.000 0.009 0.000 1.084 226 Q CA -0.633 55.179 55.803 0.015 0.000 0.801 226 Q CB 2.907 31.657 28.738 0.021 0.000 1.434 226 Q HN 0.707 nan 8.270 nan 0.000 0.419 227 I N 1.894 122.470 120.570 0.010 0.000 2.390 227 I HA 0.314 4.484 4.170 -0.000 0.000 0.283 227 I C -0.776 175.390 176.117 0.081 0.000 1.016 227 I CA -0.502 60.816 61.300 0.031 0.000 1.151 227 I CB 1.019 39.006 38.000 -0.021 0.000 1.293 227 I HN 0.251 nan 8.210 nan 0.000 0.458 228 K N 7.936 128.376 120.400 0.066 0.000 2.263 228 K HA 0.387 4.707 4.320 -0.000 0.000 0.272 228 K C -2.493 174.117 176.600 0.017 0.000 1.033 228 K CA -1.739 54.569 56.287 0.036 0.000 0.884 228 K CB 1.140 33.625 32.500 -0.024 0.000 1.107 228 K HN 0.230 nan 8.250 nan 0.000 0.460 229 P HA -0.057 nan 4.420 nan 0.000 0.267 229 P C -0.874 176.334 177.300 -0.153 0.000 1.205 229 P CA 0.103 63.100 63.100 -0.172 0.000 0.765 229 P CB 0.486 32.125 31.700 -0.101 0.000 0.828 230 N N 2.983 121.566 118.700 -0.194 0.000 2.616 230 N HA 0.014 4.753 4.740 -0.000 0.000 0.281 230 N C 0.824 176.358 175.510 0.040 0.000 1.145 230 N CA -0.248 52.782 53.050 -0.032 0.000 0.919 230 N CB 1.232 39.722 38.487 0.004 0.000 1.509 230 N HN 0.125 nan 8.380 nan 0.000 0.537 231 Q N 0.421 120.230 119.800 0.015 0.000 2.439 231 Q HA -0.049 4.290 4.340 -0.000 0.000 0.211 231 Q C 1.384 177.409 176.000 0.041 0.000 0.978 231 Q CA 0.961 56.769 55.803 0.007 0.000 0.897 231 Q CB -0.121 28.610 28.738 -0.012 0.000 0.956 231 Q HN 0.706 nan 8.270 nan 0.000 0.483 232 S N -1.241 114.519 115.700 0.100 0.000 2.603 232 S HA 0.008 4.477 4.470 -0.000 0.000 0.220 232 S C 0.288 174.837 174.600 -0.085 0.000 0.967 232 S CA -0.246 57.953 58.200 -0.003 0.000 0.920 232 S CB -0.134 63.038 63.200 -0.047 0.000 0.773 232 S HN 0.126 nan 8.310 nan 0.000 0.529 233 Y N 1.599 121.850 120.300 -0.081 0.000 2.376 233 Y HA 0.551 5.101 4.550 -0.000 0.000 0.325 233 Y C 1.409 177.197 175.900 -0.187 0.000 1.199 233 Y CA -1.434 56.603 58.100 -0.105 0.000 1.206 233 Y CB 0.968 39.397 38.460 -0.053 0.000 1.229 233 Y HN -0.086 nan 8.280 nan 0.000 0.480 234 K N 1.363 121.663 120.400 -0.166 0.000 2.052 234 K HA -0.184 4.136 4.320 -0.000 0.000 0.215 234 K C 0.495 176.764 176.600 -0.552 0.000 1.053 234 K CA 2.067 58.077 56.287 -0.461 0.000 0.934 234 K CB -0.427 31.632 32.500 -0.734 0.000 0.717 234 K HN 0.609 nan 8.250 nan 0.000 0.450 235 F N 1.152 120.979 119.950 -0.204 0.000 2.668 235 F HA 0.308 4.835 4.527 -0.000 0.000 0.297 235 F C 0.171 175.933 175.800 -0.063 0.000 1.124 235 F CA -0.276 57.561 58.000 -0.272 0.000 1.353 235 F CB 0.436 38.960 39.000 -0.793 0.000 0.992 235 F HN -0.027 nan 8.300 nan 0.000 0.524 236 K N -0.761 119.669 120.400 0.050 0.000 3.349 236 K HA -0.265 4.054 4.320 -0.000 0.000 0.310 236 K C -0.909 175.472 176.600 -0.365 0.000 1.267 236 K CA 0.909 57.143 56.287 -0.088 0.000 0.920 236 K CB -2.462 29.965 32.500 -0.122 0.000 1.240 236 K HN 0.499 nan 8.250 nan 0.000 0.453 237 H N -0.975 118.097 119.070 0.004 0.000 2.996 237 H HA 0.421 4.977 4.556 -0.000 0.000 0.368 237 H C -0.405 174.805 175.328 -0.196 0.000 1.185 237 H CA -0.736 55.290 56.048 -0.036 0.000 1.160 237 H CB 1.577 31.439 29.762 0.167 0.000 1.820 237 H HN 0.150 nan 8.280 nan 0.000 0.547 238 Q N 2.320 121.935 119.800 -0.309 0.000 2.274 238 Q HA 0.461 4.800 4.340 -0.000 0.000 0.260 238 Q C -1.272 174.726 176.000 -0.004 0.000 0.974 238 Q CA -0.879 54.654 55.803 -0.450 0.000 0.876 238 Q CB 1.180 29.442 28.738 -0.792 0.000 1.297 238 Q HN 0.621 nan 8.270 nan 0.000 0.446 239 L N 3.025 124.318 121.223 0.116 0.000 2.261 239 L HA 0.334 4.674 4.340 -0.000 0.000 0.289 239 L C -0.181 176.733 176.870 0.074 0.000 1.059 239 L CA -0.312 54.575 54.840 0.079 0.000 0.816 239 L CB 1.454 43.557 42.059 0.073 0.000 1.191 239 L HN 0.574 nan 8.230 nan 0.000 0.431 240 S N 4.768 120.498 115.700 0.050 0.000 2.472 240 S HA 0.725 5.195 4.470 -0.000 0.000 0.303 240 S C -0.717 173.924 174.600 0.068 0.000 1.099 240 S CA -0.686 57.552 58.200 0.063 0.000 1.077 240 S CB 0.835 64.063 63.200 0.046 0.000 1.031 240 S HN 0.328 nan 8.310 nan 0.000 0.487 241 L N 3.618 124.894 121.223 0.087 0.000 2.386 241 L HA 0.664 5.003 4.340 -0.000 0.000 0.271 241 L C 0.058 176.990 176.870 0.103 0.000 0.993 241 L CA -0.398 54.500 54.840 0.097 0.000 0.819 241 L CB 1.292 43.421 42.059 0.117 0.000 1.294 241 L HN 0.810 nan 8.230 nan 0.000 0.414 242 T N 2.781 117.396 114.554 0.103 0.000 2.993 242 T HA 0.556 4.906 4.350 -0.000 0.000 0.312 242 T C -1.527 173.260 174.700 0.145 0.000 1.115 242 T CA -0.313 61.846 62.100 0.098 0.000 1.027 242 T CB 0.915 69.803 68.868 0.032 0.000 1.116 242 T HN 0.291 nan 8.240 nan 0.000 0.464 243 F N 5.839 125.813 119.950 0.039 0.000 2.427 243 F HA 0.704 5.230 4.527 -0.000 0.000 0.346 243 F C -0.300 175.522 175.800 0.037 0.000 1.120 243 F CA -0.508 57.545 58.000 0.089 0.000 1.033 243 F CB 1.240 40.354 39.000 0.190 0.000 1.126 243 F HN 0.761 nan 8.300 nan 0.000 0.462 244 Q N 4.130 123.479 119.800 -0.751 0.000 2.456 244 Q HA 0.799 5.139 4.340 -0.000 0.000 0.284 244 Q C -2.320 173.340 176.000 -0.567 0.000 1.061 244 Q CA -1.226 54.237 55.803 -0.567 0.000 0.799 244 Q CB 2.655 31.223 28.738 -0.283 0.000 1.445 244 Q HN 0.461 nan 8.270 nan 0.000 0.411 245 V N 1.325 121.102 119.914 -0.228 0.000 2.525 245 V HA 0.483 4.603 4.120 -0.000 0.000 0.299 245 V C -0.745 175.372 176.094 0.040 0.000 1.034 245 V CA -0.478 61.801 62.300 -0.035 0.000 0.863 245 V CB 2.002 33.894 31.823 0.115 0.000 0.999 245 V HN 0.943 nan 8.190 nan 0.000 0.423 246 T N 4.379 118.960 114.554 0.045 0.000 2.867 246 T HA 0.743 5.093 4.350 -0.000 0.000 0.282 246 T C -0.649 174.094 174.700 0.070 0.000 1.000 246 T CA -0.469 61.651 62.100 0.033 0.000 1.042 246 T CB 1.662 70.525 68.868 -0.008 0.000 0.973 246 T HN 0.656 nan 8.240 nan 0.000 0.465 247 Q N 1.175 121.005 119.800 0.048 0.000 2.479 247 Q HA 0.324 4.664 4.340 -0.000 0.000 0.276 247 Q C -1.169 174.841 176.000 0.017 0.000 0.989 247 Q CA -0.736 55.087 55.803 0.033 0.000 0.864 247 Q CB 1.564 30.324 28.738 0.036 0.000 1.444 247 Q HN 0.577 nan 8.270 nan 0.000 0.388 248 K N 0.782 121.186 120.400 0.008 0.000 2.524 248 K HA 0.002 4.322 4.320 -0.000 0.000 0.279 248 K C 0.170 176.790 176.600 0.033 0.000 0.993 248 K CA 0.973 57.271 56.287 0.018 0.000 1.030 248 K CB 0.461 32.972 32.500 0.019 0.000 0.891 248 K HN 0.765 nan 8.250 nan 0.000 0.488 249 T N 3.032 117.611 114.554 0.041 0.000 2.849 249 T HA -0.234 4.115 4.350 -0.000 0.000 0.270 249 T C 1.636 176.386 174.700 0.082 0.000 1.066 249 T CA 1.730 63.864 62.100 0.057 0.000 1.130 249 T CB -0.140 68.760 68.868 0.053 0.000 0.864 249 T HN 0.772 nan 8.240 nan 0.000 0.481 250 Q N 1.141 120.992 119.800 0.084 0.000 2.234 250 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 250 Q C 1.547 177.661 176.000 0.191 0.000 0.980 250 Q CA 1.284 57.158 55.803 0.120 0.000 0.869 250 Q CB -0.034 28.763 28.738 0.099 0.000 0.912 250 Q HN 0.381 nan 8.270 nan 0.000 0.436 251 R N 0.131 120.707 120.500 0.126 0.000 2.696 251 R HA 0.215 4.555 4.340 -0.000 0.000 0.355 251 R C 1.340 177.579 176.300 -0.102 0.000 1.138 251 R CA -0.260 55.869 56.100 0.048 0.000 1.059 251 R CB 0.221 30.480 30.300 -0.069 0.000 1.380 251 R HN 0.213 nan 8.270 nan 0.000 0.578 252 R N 1.594 122.134 120.500 0.067 0.000 2.127 252 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 252 R C 1.753 178.095 176.300 0.070 0.000 1.134 252 R CA 1.738 57.878 56.100 0.065 0.000 0.975 252 R CB -0.102 30.265 30.300 0.111 0.000 0.865 252 R HN 0.498 nan 8.270 nan 0.000 0.447 253 W N 0.067 121.430 121.300 0.105 0.000 2.308 253 W HA -0.282 4.377 4.660 -0.000 0.000 0.301 253 W C 1.522 178.094 176.519 0.088 0.000 1.220 253 W CA 0.569 57.963 57.345 0.083 0.000 1.240 253 W CB -1.427 28.078 29.460 0.075 0.000 1.142 253 W HN 0.048 nan 8.180 nan 0.000 0.521 254 F N 1.837 121.207 119.950 -0.966 0.000 2.134 254 F HA -0.200 4.326 4.527 -0.000 0.000 0.299 254 F C 2.240 177.794 175.800 -0.409 0.000 1.097 254 F CA 1.863 59.290 58.000 -0.955 0.000 1.264 254 F CB -0.697 37.611 39.000 -1.152 0.000 1.001 254 F HN -0.264 nan 8.300 nan 0.000 0.479 255 L N 0.485 121.616 121.223 -0.154 0.000 2.056 255 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 255 L C 2.138 178.963 176.870 -0.076 0.000 1.078 255 L CA 1.627 56.412 54.840 -0.092 0.000 0.749 255 L CB -1.390 40.705 42.059 0.060 0.000 0.901 255 L HN 0.134 nan 8.230 nan 0.000 0.433 256 D N -0.610 119.786 120.400 -0.008 0.000 2.178 256 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 256 D C 2.185 178.471 176.300 -0.024 0.000 0.980 256 D CA 0.835 54.857 54.000 0.037 0.000 0.842 256 D CB 0.203 41.057 40.800 0.090 0.000 0.948 256 D HN 0.125 nan 8.370 nan 0.000 0.472 257 K N 0.645 120.990 120.400 -0.091 0.000 2.026 257 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 257 K C 2.221 178.679 176.600 -0.238 0.000 1.048 257 K CA 0.472 56.676 56.287 -0.139 0.000 0.929 257 K CB -0.399 31.986 32.500 -0.191 0.000 0.713 257 K HN 0.089 nan 8.250 nan 0.000 0.439 258 L N -0.062 120.925 121.223 -0.394 0.000 2.079 258 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 258 L C 2.103 178.749 176.870 -0.374 0.000 1.081 258 L CA 0.915 55.466 54.840 -0.482 0.000 0.752 258 L CB -0.462 41.114 42.059 -0.805 0.000 0.896 258 L HN 0.032 nan 8.230 nan 0.000 0.433 259 V N 0.010 119.833 119.914 -0.152 0.000 2.343 259 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 259 V C 2.185 178.282 176.094 0.005 0.000 1.051 259 V CA 2.235 64.573 62.300 0.064 0.000 1.036 259 V CB -0.461 31.451 31.823 0.147 0.000 0.654 259 V HN 0.507 nan 8.190 nan 0.000 0.451 260 D N -0.055 120.321 120.400 -0.040 0.000 2.097 260 D HA -0.171 4.468 4.640 -0.000 0.000 0.197 260 D C 2.125 178.371 176.300 -0.091 0.000 0.984 260 D CA 1.560 55.533 54.000 -0.045 0.000 0.826 260 D CB -0.065 40.708 40.800 -0.045 0.000 0.973 260 D HN 0.548 nan 8.370 nan 0.000 0.460 261 E N -0.340 119.757 120.200 -0.171 0.000 2.106 261 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 261 E C 2.208 178.667 176.600 -0.236 0.000 0.984 261 E CA 0.702 56.915 56.400 -0.311 0.000 0.806 261 E CB 0.045 29.451 29.700 -0.489 0.000 0.750 261 E HN 0.430 nan 8.360 nan 0.000 0.458 262 I N -0.549 119.939 120.570 -0.137 0.000 2.716 262 I HA -0.001 4.169 4.170 -0.000 0.000 0.259 262 I C 1.709 177.923 176.117 0.162 0.000 1.172 262 I CA 0.677 61.967 61.300 -0.016 0.000 1.478 262 I CB 0.006 37.839 38.000 -0.278 0.000 1.104 262 I HN 0.323 nan 8.210 nan 0.000 0.439 263 G N 1.243 110.087 108.800 0.073 0.000 2.205 263 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 263 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 263 G C 0.186 175.147 174.900 0.102 0.000 0.980 263 G CA 0.337 45.486 45.100 0.082 0.000 0.632 263 G HN 0.321 nan 8.290 nan 0.000 0.533 264 V N -0.861 119.134 119.914 0.135 0.000 3.159 264 V HA 0.917 5.037 4.120 -0.000 0.000 0.308 264 V C 0.602 176.823 176.094 0.212 0.000 1.190 264 V CA 1.273 63.662 62.300 0.149 0.000 1.037 264 V CB 1.728 33.633 31.823 0.137 0.000 1.060 264 V HN 2.425 nan 8.190 nan 0.000 0.437 265 G N 2.194 111.098 108.800 0.173 0.000 2.631 265 G HA2 0.185 4.145 3.960 -0.000 0.000 0.504 265 G HA3 0.185 4.145 3.960 -0.000 0.000 0.504 265 G C -1.334 173.670 174.900 0.173 0.000 1.306 265 G CA 0.433 45.574 45.100 0.067 0.000 0.897 265 G HN 2.431 nan 8.290 nan 0.000 0.520 266 Y N -4.131 116.070 120.300 -0.165 0.000 2.725 266 Y HA 0.744 5.293 4.550 -0.000 0.000 0.333 266 Y C -0.582 175.271 175.900 -0.079 0.000 1.242 266 Y CA -1.336 56.735 58.100 -0.048 0.000 1.059 266 Y CB 0.787 39.224 38.460 -0.038 0.000 1.306 266 Y HN 0.961 nan 8.280 nan 0.000 0.454 267 V N 2.623 122.609 119.914 0.120 0.000 2.417 267 V HA 0.668 4.788 4.120 -0.000 0.000 0.291 267 V C -0.489 175.689 176.094 0.140 0.000 1.024 267 V CA -0.721 61.606 62.300 0.046 0.000 0.861 267 V CB 1.262 33.146 31.823 0.103 0.000 0.985 267 V HN 0.847 nan 8.190 nan 0.000 0.436 268 R N 1.928 122.463 120.500 0.057 0.000 2.604 268 R HA 0.751 5.091 4.340 -0.000 0.000 0.287 268 R C -0.960 175.380 176.300 0.067 0.000 0.970 268 R CA -0.677 55.497 56.100 0.123 0.000 0.946 268 R CB 1.351 31.734 30.300 0.138 0.000 1.127 268 R HN 0.642 nan 8.270 nan 0.000 0.473 269 D N 0.601 121.043 120.400 0.070 0.000 2.217 269 D HA 0.326 4.965 4.640 -0.000 0.000 0.243 269 D C -0.676 175.649 176.300 0.041 0.000 1.054 269 D CA -0.956 53.075 54.000 0.052 0.000 0.838 269 D CB 0.924 41.756 40.800 0.053 0.000 1.162 269 D HN 0.728 nan 8.370 nan 0.000 0.472 270 R N 3.220 123.739 120.500 0.032 0.000 2.718 270 R HA 0.559 4.899 4.340 -0.000 0.000 0.307 270 R C 0.813 177.126 176.300 0.022 0.000 1.244 270 R CA -0.487 55.628 56.100 0.025 0.000 1.348 270 R CB 0.327 30.638 30.300 0.019 0.000 1.304 270 R HN 0.591 nan 8.270 nan 0.000 0.663 271 G N 1.539 110.354 108.800 0.026 0.000 2.588 271 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.273 271 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.273 271 G C 0.920 175.835 174.900 0.026 0.000 1.211 271 G CA 0.433 45.547 45.100 0.024 0.000 0.958 271 G HN 0.608 nan 8.290 nan 0.000 0.543 272 S N -0.311 115.402 115.700 0.022 0.000 2.481 272 S HA 0.425 4.895 4.470 -0.000 0.000 0.231 272 S C 0.883 175.497 174.600 0.023 0.000 0.996 272 S CA 1.552 59.766 58.200 0.023 0.000 0.942 272 S CB 0.170 63.380 63.200 0.017 0.000 0.768 272 S HN 1.422 nan 8.310 nan 0.000 0.520 273 V N 0.744 120.670 119.914 0.020 0.000 2.914 273 V HA 0.680 4.800 4.120 -0.000 0.000 0.314 273 V C -0.334 175.773 176.094 0.023 0.000 1.084 273 V CA -0.641 61.670 62.300 0.018 0.000 0.963 273 V CB 2.218 34.046 31.823 0.009 0.000 1.025 273 V HN 0.341 nan 8.190 nan 0.000 0.432 274 S N 1.456 117.171 115.700 0.025 0.000 2.632 274 S HA 0.739 5.209 4.470 -0.000 0.000 0.289 274 S C -1.668 172.943 174.600 0.017 0.000 1.115 274 S CA -0.786 57.431 58.200 0.028 0.000 0.889 274 S CB 2.034 65.260 63.200 0.043 0.000 1.116 274 S HN 0.868 nan 8.310 nan 0.000 0.486 275 D N 0.410 120.809 120.400 -0.002 0.000 2.879 275 D HA 0.330 4.969 4.640 -0.000 0.000 0.236 275 D C -1.623 174.634 176.300 -0.072 0.000 1.171 275 D CA -0.456 53.523 54.000 -0.034 0.000 0.868 275 D CB 1.112 41.861 40.800 -0.084 0.000 1.598 275 D HN 0.455 nan 8.370 nan 0.000 0.497 276 Y N 2.458 122.673 120.300 -0.140 0.000 2.336 276 Y HA 0.540 5.090 4.550 -0.000 0.000 0.335 276 Y C -1.124 174.614 175.900 -0.269 0.000 1.046 276 Y CA -0.246 57.745 58.100 -0.182 0.000 1.198 276 Y CB 0.394 38.778 38.460 -0.126 0.000 1.182 276 Y HN 0.334 nan 8.280 nan 0.000 0.502 277 I N 7.930 127.757 120.570 -1.238 0.000 2.509 277 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 277 I C -1.227 174.266 176.117 -1.040 0.000 1.020 277 I CA -1.011 59.677 61.300 -1.019 0.000 1.088 277 I CB 2.065 39.495 38.000 -0.949 0.000 1.267 277 I HN 0.598 nan 8.210 nan 0.000 0.430 278 L N 5.198 126.144 121.223 -0.461 0.000 2.457 278 L HA 0.413 4.752 4.340 -0.000 0.000 0.266 278 L C -0.106 176.787 176.870 0.038 0.000 0.979 278 L CA 0.206 54.963 54.840 -0.138 0.000 0.857 278 L CB 1.757 43.885 42.059 0.116 0.000 1.213 278 L HN 0.641 nan 8.230 nan 0.000 0.418 279 S N 1.483 117.219 115.700 0.061 0.000 2.554 279 S HA 0.157 4.627 4.470 -0.000 0.000 0.227 279 S C 0.125 174.800 174.600 0.124 0.000 1.050 279 S CA -0.298 57.964 58.200 0.104 0.000 0.927 279 S CB 0.357 63.621 63.200 0.105 0.000 0.859 279 S HN 0.649 nan 8.310 nan 0.000 0.494 280 E N 1.913 122.187 120.200 0.124 0.000 2.614 280 E HA 0.033 4.382 4.350 -0.000 0.000 0.245 280 E C 0.583 177.263 176.600 0.134 0.000 1.039 280 E CA -0.094 56.378 56.400 0.121 0.000 0.948 280 E CB 0.229 29.997 29.700 0.114 0.000 0.937 280 E HN 0.358 nan 8.360 nan 0.000 0.498 281 I N 3.434 124.083 120.570 0.131 0.000 2.113 281 I HA -0.379 3.790 4.170 -0.000 0.000 0.242 281 I C 2.414 178.627 176.117 0.159 0.000 1.064 281 I CA 1.369 62.756 61.300 0.145 0.000 1.320 281 I CB -0.360 37.718 38.000 0.129 0.000 1.028 281 I HN 0.415 nan 8.210 nan 0.000 0.406 282 K N 1.160 121.636 120.400 0.128 0.000 1.985 282 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 282 K C -0.573 176.127 176.600 0.166 0.000 1.047 282 K CA 1.865 58.226 56.287 0.122 0.000 0.932 282 K CB -1.429 31.121 32.500 0.083 0.000 0.716 282 K HN 0.130 nan 8.250 nan 0.000 0.439 283 P HA -0.110 nan 4.420 nan 0.000 0.218 283 P C 1.130 178.575 177.300 0.242 0.000 1.149 283 P CA 0.725 63.941 63.100 0.192 0.000 0.817 283 P CB 0.043 31.839 31.700 0.160 0.000 0.785 284 L N -0.799 120.555 121.223 0.219 0.000 2.017 284 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 284 L C 2.401 179.410 176.870 0.232 0.000 1.073 284 L CA 1.990 56.971 54.840 0.234 0.000 0.745 284 L CB -1.532 40.649 42.059 0.203 0.000 0.894 284 L HN 0.080 nan 8.230 nan 0.000 0.432 285 H N -0.690 118.460 119.070 0.134 0.000 2.353 285 H HA -0.178 4.378 4.556 -0.000 0.000 0.300 285 H C 2.068 177.454 175.328 0.096 0.000 1.090 285 H CA 1.902 58.008 56.048 0.095 0.000 1.327 285 H CB -0.000 29.810 29.762 0.080 0.000 1.383 285 H HN 0.489 nan 8.280 nan 0.000 0.508 286 N N 0.071 118.964 118.700 0.322 0.000 2.084 286 N HA -0.186 4.553 4.740 -0.000 0.000 0.190 286 N C 1.991 177.658 175.510 0.263 0.000 1.030 286 N CA 1.548 54.763 53.050 0.276 0.000 0.849 286 N CB -0.681 37.959 38.487 0.255 0.000 1.012 286 N HN 0.253 nan 8.380 nan 0.000 0.423 287 F N 0.886 120.924 119.950 0.146 0.000 2.084 287 F HA 0.042 4.569 4.527 -0.000 0.000 0.296 287 F C 1.881 177.627 175.800 -0.090 0.000 1.111 287 F CA 1.234 59.271 58.000 0.063 0.000 1.224 287 F CB -0.459 38.501 39.000 -0.067 0.000 0.991 287 F HN 0.069 nan 8.300 nan 0.000 0.471 288 L N -0.447 120.607 121.223 -0.282 0.000 2.141 288 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 288 L C 2.294 178.954 176.870 -0.350 0.000 1.094 288 L CA 1.570 56.155 54.840 -0.425 0.000 0.763 288 L CB -1.125 40.807 42.059 -0.211 0.000 0.908 288 L HN 0.185 nan 8.230 nan 0.000 0.437 289 T N -0.729 113.667 114.554 -0.264 0.000 2.720 289 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 289 T C 1.882 176.471 174.700 -0.186 0.000 1.037 289 T CA 1.417 63.388 62.100 -0.216 0.000 1.144 289 T CB -0.126 68.672 68.868 -0.117 0.000 0.864 289 T HN 0.424 nan 8.240 nan 0.000 0.444 290 Q N -0.149 119.563 119.800 -0.146 0.000 2.187 290 Q HA 0.126 4.466 4.340 -0.000 0.000 0.199 290 Q C 2.258 178.148 176.000 -0.182 0.000 0.957 290 Q CA 0.671 56.422 55.803 -0.086 0.000 0.857 290 Q CB -0.159 28.653 28.738 0.123 0.000 0.929 290 Q HN 0.333 nan 8.270 nan 0.000 0.453 291 L N 0.769 121.756 121.223 -0.393 0.000 2.131 291 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 291 L C 2.444 179.146 176.870 -0.280 0.000 1.087 291 L CA 1.358 55.972 54.840 -0.377 0.000 0.767 291 L CB -0.380 41.201 42.059 -0.797 0.000 0.917 291 L HN 0.151 nan 8.230 nan 0.000 0.441 292 Q N 0.755 120.364 119.800 -0.318 0.000 2.118 292 Q HA -0.214 4.126 4.340 -0.000 0.000 0.211 292 Q C -0.686 175.145 176.000 -0.283 0.000 0.998 292 Q CA 2.830 58.478 55.803 -0.258 0.000 0.872 292 Q CB -1.623 26.971 28.738 -0.240 0.000 0.925 292 Q HN 0.412 nan 8.270 nan 0.000 0.414 293 P HA -0.107 nan 4.420 nan 0.000 0.225 293 P C 0.567 177.551 177.300 -0.527 0.000 1.148 293 P CA 1.011 63.786 63.100 -0.543 0.000 0.779 293 P CB -0.332 30.928 31.700 -0.732 0.000 0.780 294 F N -0.931 118.969 119.950 -0.083 0.000 2.695 294 F HA 0.247 4.774 4.527 -0.000 0.000 0.303 294 F C 1.436 177.195 175.800 -0.069 0.000 1.091 294 F CA -0.544 57.415 58.000 -0.069 0.000 1.300 294 F CB -0.663 38.294 39.000 -0.072 0.000 1.071 294 F HN -0.253 nan 8.300 nan 0.000 0.578 295 L N 0.943 122.184 121.223 0.029 0.000 2.397 295 L HA 0.183 4.523 4.340 -0.000 0.000 0.271 295 L C 1.187 178.054 176.870 -0.005 0.000 1.148 295 L CA 0.108 54.952 54.840 0.007 0.000 0.825 295 L CB 1.100 43.144 42.059 -0.024 0.000 1.117 295 L HN 0.077 nan 8.230 nan 0.000 0.456 296 K N 2.345 122.743 120.400 -0.004 0.000 2.424 296 K HA 0.227 4.546 4.320 -0.000 0.000 0.198 296 K C 1.354 177.942 176.600 -0.020 0.000 1.190 296 K CA 0.280 56.559 56.287 -0.012 0.000 0.935 296 K CB 0.558 33.053 32.500 -0.009 0.000 1.087 296 K HN 0.511 nan 8.250 nan 0.000 0.524 297 L N 0.363 121.574 121.223 -0.019 0.000 2.425 297 L HA 0.134 4.474 4.340 -0.000 0.000 0.215 297 L C 1.006 177.866 176.870 -0.016 0.000 1.065 297 L CA 0.610 55.437 54.840 -0.021 0.000 0.842 297 L CB 0.262 42.305 42.059 -0.027 0.000 1.033 297 L HN -0.056 nan 8.230 nan 0.000 0.474 298 K N -0.218 120.177 120.400 -0.008 0.000 2.618 298 K HA 0.106 4.425 4.320 -0.000 0.000 0.207 298 K C 1.207 177.800 176.600 -0.011 0.000 1.058 298 K CA -0.133 56.154 56.287 0.001 0.000 1.086 298 K CB 0.782 33.299 32.500 0.028 0.000 0.827 298 K HN 0.105 nan 8.250 nan 0.000 0.481 299 Q N 1.781 121.563 119.800 -0.030 0.000 2.079 299 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 299 Q C 1.317 177.280 176.000 -0.061 0.000 0.974 299 Q CA 1.558 57.328 55.803 -0.055 0.000 0.840 299 Q CB 0.272 28.971 28.738 -0.064 0.000 0.898 299 Q HN 0.203 nan 8.270 nan 0.000 0.430 300 K N 0.051 120.421 120.400 -0.051 0.000 2.057 300 K HA -0.171 4.148 4.320 -0.000 0.000 0.207 300 K C 2.231 178.801 176.600 -0.051 0.000 1.049 300 K CA 1.495 57.747 56.287 -0.058 0.000 0.931 300 K CB -0.030 32.440 32.500 -0.049 0.000 0.714 300 K HN 0.366 nan 8.250 nan 0.000 0.440 301 Q N 0.567 120.351 119.800 -0.027 0.000 2.119 301 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 301 Q C 2.115 178.110 176.000 -0.008 0.000 0.972 301 Q CA 1.495 57.293 55.803 -0.008 0.000 0.847 301 Q CB -0.458 28.289 28.738 0.015 0.000 0.903 301 Q HN 0.252 nan 8.270 nan 0.000 0.433 302 A N 2.340 125.149 122.820 -0.019 0.000 1.902 302 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 302 A C 1.981 179.518 177.584 -0.077 0.000 1.181 302 A CA 1.632 53.646 52.037 -0.038 0.000 0.623 302 A CB -0.506 18.452 19.000 -0.071 0.000 0.818 302 A HN 0.347 nan 8.150 nan 0.000 0.443 303 N N -0.075 118.567 118.700 -0.095 0.000 2.244 303 N HA -0.037 4.703 4.740 -0.000 0.000 0.183 303 N C 1.636 177.071 175.510 -0.125 0.000 1.016 303 N CA 1.041 54.018 53.050 -0.122 0.000 0.866 303 N CB -0.388 38.023 38.487 -0.127 0.000 0.980 303 N HN 0.499 nan 8.380 nan 0.000 0.430 304 L N 0.273 121.434 121.223 -0.104 0.000 2.093 304 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 304 L C 2.188 179.040 176.870 -0.030 0.000 1.085 304 L CA 0.543 55.317 54.840 -0.110 0.000 0.755 304 L CB -0.245 41.775 42.059 -0.065 0.000 0.904 304 L HN -0.057 nan 8.230 nan 0.000 0.435 305 V N 0.082 119.996 119.914 -0.001 0.000 2.343 305 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 305 V C 2.362 178.481 176.094 0.042 0.000 1.051 305 V CA 1.595 63.923 62.300 0.046 0.000 1.036 305 V CB -0.322 31.534 31.823 0.056 0.000 0.654 305 V HN 0.343 nan 8.190 nan 0.000 0.451 306 L N -0.198 121.004 121.223 -0.035 0.000 2.083 306 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 306 L C 2.571 179.470 176.870 0.049 0.000 1.083 306 L CA 1.882 56.686 54.840 -0.060 0.000 0.752 306 L CB -0.622 41.303 42.059 -0.223 0.000 0.899 306 L HN 0.328 nan 8.230 nan 0.000 0.433 307 K N 0.886 121.270 120.400 -0.026 0.000 2.026 307 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 307 K C 2.097 178.778 176.600 0.135 0.000 1.048 307 K CA 1.397 57.641 56.287 -0.071 0.000 0.929 307 K CB -0.064 32.218 32.500 -0.364 0.000 0.713 307 K HN 0.200 nan 8.250 nan 0.000 0.439 308 I N 0.989 121.693 120.570 0.224 0.000 2.179 308 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 308 I C 2.263 178.527 176.117 0.245 0.000 1.088 308 I CA 1.186 62.697 61.300 0.352 0.000 1.357 308 I CB -0.225 37.932 38.000 0.263 0.000 1.051 308 I HN 0.188 nan 8.210 nan 0.000 0.409 309 I N 0.663 121.358 120.570 0.208 0.000 2.248 309 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 309 I C 2.341 178.567 176.117 0.182 0.000 1.107 309 I CA 1.628 63.051 61.300 0.205 0.000 1.373 309 I CB -0.397 37.767 38.000 0.274 0.000 1.055 309 I HN 0.284 nan 8.210 nan 0.000 0.418 310 E N 0.044 120.361 120.200 0.196 0.000 2.204 310 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 310 E C 1.783 178.472 176.600 0.148 0.000 0.989 310 E CA 0.718 57.203 56.400 0.142 0.000 0.824 310 E CB 0.110 29.896 29.700 0.143 0.000 0.756 310 E HN 0.430 nan 8.360 nan 0.000 0.477 311 Q N -0.144 119.780 119.800 0.206 0.000 2.319 311 Q HA 0.115 4.455 4.340 -0.000 0.000 0.202 311 Q C 1.947 178.031 176.000 0.141 0.000 0.896 311 Q CA 0.046 55.966 55.803 0.194 0.000 0.942 311 Q CB 0.495 29.414 28.738 0.300 0.000 1.083 311 Q HN 0.365 nan 8.270 nan 0.000 0.510 312 L N 1.799 123.108 121.223 0.143 0.000 1.970 312 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 312 L C -0.366 176.590 176.870 0.143 0.000 1.071 312 L CA 1.754 56.679 54.840 0.142 0.000 0.751 312 L CB -1.856 40.289 42.059 0.143 0.000 0.889 312 L HN 0.152 nan 8.230 nan 0.000 0.432 313 P HA -0.193 nan 4.420 nan 0.000 0.217 313 P C 1.721 179.087 177.300 0.110 0.000 1.148 313 P CA 1.777 64.939 63.100 0.103 0.000 0.828 313 P CB 0.065 31.811 31.700 0.076 0.000 0.783 314 S N -0.411 115.353 115.700 0.108 0.000 2.387 314 S HA -0.007 4.463 4.470 -0.000 0.000 0.226 314 S C 2.108 176.781 174.600 0.122 0.000 1.026 314 S CA 1.020 59.280 58.200 0.101 0.000 0.972 314 S CB -0.848 62.405 63.200 0.089 0.000 0.814 314 S HN 0.136 nan 8.310 nan 0.000 0.477 315 A N 1.125 124.029 122.820 0.140 0.000 1.968 315 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 315 A C 1.888 179.712 177.584 0.400 0.000 1.169 315 A CA 1.052 53.210 52.037 0.201 0.000 0.638 315 A CB -0.388 18.697 19.000 0.143 0.000 0.812 315 A HN 0.585 nan 8.150 nan 0.000 0.446 316 K N -0.064 120.540 120.400 0.339 0.000 2.591 316 K HA 0.035 4.355 4.320 -0.000 0.000 0.197 316 K C 0.699 177.446 176.600 0.245 0.000 1.026 316 K CA 0.640 57.121 56.287 0.324 0.000 1.127 316 K CB 0.046 32.663 32.500 0.195 0.000 0.871 316 K HN 0.622 nan 8.250 nan 0.000 0.507 317 E N -0.733 119.629 120.200 0.271 0.000 2.421 317 E HA 0.041 4.390 4.350 -0.000 0.000 0.209 317 E C -0.034 176.717 176.600 0.251 0.000 0.871 317 E CA -0.014 56.503 56.400 0.195 0.000 1.064 317 E CB 1.039 30.813 29.700 0.122 0.000 1.075 317 E HN -0.006 nan 8.360 nan 0.000 0.513 318 S N 0.236 116.094 115.700 0.263 0.000 2.536 318 S HA 0.306 4.775 4.470 -0.000 0.000 0.287 318 S C -2.410 172.153 174.600 -0.062 0.000 1.101 318 S CA -1.791 56.505 58.200 0.160 0.000 0.950 318 S CB 1.588 64.826 63.200 0.063 0.000 1.056 318 S HN -0.280 nan 8.310 nan 0.000 0.481 319 P HA -0.018 nan 4.420 nan 0.000 0.217 319 P C 0.569 177.686 177.300 -0.306 0.000 1.150 319 P CA 0.941 63.704 63.100 -0.562 0.000 0.832 319 P CB 0.144 31.707 31.700 -0.228 0.000 0.787 320 D N -0.535 119.771 120.400 -0.157 0.000 2.123 320 D HA -0.088 4.551 4.640 -0.000 0.000 0.200 320 D C 1.760 177.972 176.300 -0.146 0.000 0.976 320 D CA 1.073 54.998 54.000 -0.125 0.000 0.831 320 D CB -0.207 40.549 40.800 -0.075 0.000 0.974 320 D HN 0.225 nan 8.370 nan 0.000 0.469 321 K N 0.003 120.336 120.400 -0.112 0.000 2.097 321 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 321 K C 2.042 178.531 176.600 -0.185 0.000 1.049 321 K CA 0.535 56.749 56.287 -0.122 0.000 0.933 321 K CB -0.183 32.301 32.500 -0.027 0.000 0.717 321 K HN 0.064 nan 8.250 nan 0.000 0.442 322 F N 1.574 121.338 119.950 -0.311 0.000 2.146 322 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 322 F C 1.952 177.546 175.800 -0.345 0.000 1.096 322 F CA 0.981 58.784 58.000 -0.328 0.000 1.275 322 F CB -0.101 38.568 39.000 -0.552 0.000 1.008 322 F HN -0.078 nan 8.300 nan 0.000 0.480 323 L N 0.735 121.806 121.223 -0.254 0.000 2.083 323 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 323 L C 2.269 178.903 176.870 -0.393 0.000 1.083 323 L CA 2.001 56.670 54.840 -0.285 0.000 0.752 323 L CB -1.167 40.784 42.059 -0.179 0.000 0.899 323 L HN 0.361 nan 8.230 nan 0.000 0.433 324 E N -0.807 119.132 120.200 -0.435 0.000 2.051 324 E HA -0.180 4.169 4.350 -0.000 0.000 0.192 324 E C 2.147 178.099 176.600 -1.081 0.000 0.991 324 E CA 1.536 57.580 56.400 -0.594 0.000 0.799 324 E CB 0.175 29.568 29.700 -0.512 0.000 0.748 324 E HN 0.313 nan 8.360 nan 0.000 0.449 325 V N 0.627 119.900 119.914 -1.068 0.000 2.407 325 V HA -0.318 3.801 4.120 -0.000 0.000 0.248 325 V C 2.517 178.214 176.094 -0.661 0.000 1.055 325 V CA 1.561 63.215 62.300 -1.077 0.000 1.049 325 V CB -0.501 30.928 31.823 -0.657 0.000 0.662 325 V HN 0.535 nan 8.190 nan 0.000 0.455 326 C N 0.759 119.680 119.300 -0.632 0.000 2.422 326 C HA -0.149 4.311 4.460 -0.000 0.000 0.279 326 C C 3.122 177.954 174.990 -0.264 0.000 1.305 326 C CA 1.722 60.478 59.018 -0.437 0.000 1.757 326 C CB -1.312 26.161 27.740 -0.445 0.000 1.962 326 C HN 0.791 nan 8.230 nan 0.000 0.499 327 T N -2.446 111.930 114.554 -0.296 0.000 2.962 327 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 327 T C 1.427 176.171 174.700 0.072 0.000 1.088 327 T CA 1.015 63.044 62.100 -0.119 0.000 1.127 327 T CB -0.305 68.501 68.868 -0.103 0.000 0.883 327 T HN 0.599 nan 8.240 nan 0.000 0.493 328 W N 1.867 123.114 121.300 -0.089 0.000 2.476 328 W HA 0.182 4.842 4.660 -0.000 0.000 0.281 328 W C 2.614 179.096 176.519 -0.061 0.000 1.230 328 W CA 0.128 57.433 57.345 -0.066 0.000 1.287 328 W CB -1.262 28.161 29.460 -0.061 0.000 1.108 328 W HN 0.334 nan 8.180 nan 0.000 0.567 329 V N -1.160 118.823 119.914 0.116 0.000 2.515 329 V HA -0.200 3.919 4.120 -0.000 0.000 0.250 329 V C 1.742 177.856 176.094 0.033 0.000 1.058 329 V CA 2.269 64.600 62.300 0.051 0.000 1.064 329 V CB -0.737 31.076 31.823 -0.015 0.000 0.675 329 V HN -0.123 nan 8.190 nan 0.000 0.461 330 D N 0.497 120.911 120.400 0.022 0.000 2.117 330 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 330 D C 2.382 178.699 176.300 0.029 0.000 0.987 330 D CA 1.904 55.912 54.000 0.013 0.000 0.829 330 D CB -0.261 40.541 40.800 0.003 0.000 0.961 330 D HN 0.634 nan 8.370 nan 0.000 0.460 331 Q N -0.063 119.772 119.800 0.057 0.000 2.119 331 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 331 Q C 2.448 178.464 176.000 0.026 0.000 0.972 331 Q CA 0.658 56.486 55.803 0.043 0.000 0.847 331 Q CB 0.068 28.840 28.738 0.056 0.000 0.903 331 Q HN 0.352 nan 8.270 nan 0.000 0.433 332 I N 0.527 121.119 120.570 0.035 0.000 2.179 332 I HA -0.272 3.897 4.170 -0.000 0.000 0.242 332 I C 2.425 178.552 176.117 0.017 0.000 1.088 332 I CA 0.945 62.260 61.300 0.025 0.000 1.357 332 I CB -0.423 37.599 38.000 0.037 0.000 1.051 332 I HN 0.165 nan 8.210 nan 0.000 0.409 333 A N 0.801 123.631 122.820 0.016 0.000 1.908 333 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 333 A C 2.521 180.108 177.584 0.004 0.000 1.181 333 A CA 1.914 53.956 52.037 0.009 0.000 0.627 333 A CB -0.823 18.181 19.000 0.006 0.000 0.818 333 A HN 0.448 nan 8.150 nan 0.000 0.445 334 A N -0.537 122.286 122.820 0.005 0.000 1.972 334 A HA 0.023 4.342 4.320 -0.000 0.000 0.219 334 A C 2.093 179.675 177.584 -0.003 0.000 1.169 334 A CA 1.424 53.462 52.037 0.001 0.000 0.635 334 A CB -0.480 18.522 19.000 0.003 0.000 0.810 334 A HN 0.486 nan 8.150 nan 0.000 0.446 335 L N -0.495 120.727 121.223 -0.002 0.000 2.179 335 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 335 L C 0.619 177.484 176.870 -0.007 0.000 1.096 335 L CA -0.039 54.797 54.840 -0.007 0.000 0.779 335 L CB -0.487 41.568 42.059 -0.008 0.000 0.922 335 L HN 0.289 nan 8.230 nan 0.000 0.443 336 N N 0.075 118.773 118.700 -0.004 0.000 2.347 336 N HA 0.037 4.777 4.740 -0.000 0.000 0.253 336 N C -0.262 175.242 175.510 -0.010 0.000 1.274 336 N CA -0.140 52.907 53.050 -0.006 0.000 0.941 336 N CB 0.308 38.794 38.487 -0.002 0.000 1.200 336 N HN -0.079 nan 8.380 nan 0.000 0.514 337 D N -0.190 120.202 120.400 -0.013 0.000 2.896 337 D HA 0.008 4.647 4.640 -0.000 0.000 0.240 337 D C -0.165 176.128 176.300 -0.012 0.000 1.193 337 D CA 0.141 54.132 54.000 -0.015 0.000 0.983 337 D CB -0.453 40.335 40.800 -0.020 0.000 1.074 337 D HN 0.183 nan 8.370 nan 0.000 0.496 338 S N 0.623 116.318 115.700 -0.009 0.000 2.516 338 S HA 0.093 4.563 4.470 -0.000 0.000 0.282 338 S C 1.069 175.665 174.600 -0.006 0.000 1.286 338 S CA 0.125 58.321 58.200 -0.006 0.000 1.066 338 S CB 0.627 63.825 63.200 -0.003 0.000 0.884 338 S HN 0.237 nan 8.310 nan 0.000 0.491 339 K N 1.790 122.186 120.400 -0.006 0.000 2.562 339 K HA 0.094 4.414 4.320 -0.000 0.000 0.218 339 K C 0.580 177.179 176.600 -0.003 0.000 1.374 339 K CA 0.331 56.614 56.287 -0.005 0.000 0.996 339 K CB 0.843 33.339 32.500 -0.007 0.000 1.127 339 K HN 0.703 nan 8.250 nan 0.000 0.603 340 T N -1.443 113.110 114.554 -0.002 0.000 3.393 340 T HA 0.261 4.611 4.350 -0.000 0.000 0.298 340 T C -0.017 174.685 174.700 0.003 0.000 1.004 340 T CA -0.569 61.532 62.100 0.001 0.000 0.956 340 T CB 0.162 69.031 68.868 0.001 0.000 1.182 340 T HN -0.075 nan 8.240 nan 0.000 0.497 341 R N 1.229 121.731 120.500 0.002 0.000 2.491 341 R HA 0.364 4.704 4.340 -0.000 0.000 0.283 341 R C 0.566 176.870 176.300 0.006 0.000 1.072 341 R CA 0.043 56.146 56.100 0.004 0.000 1.048 341 R CB 0.579 30.880 30.300 0.002 0.000 0.983 341 R HN 0.289 nan 8.270 nan 0.000 0.450 342 K N 0.875 121.281 120.400 0.010 0.000 2.354 342 K HA 0.124 4.444 4.320 -0.000 0.000 0.210 342 K C -0.107 176.503 176.600 0.016 0.000 1.184 342 K CA 0.291 56.587 56.287 0.014 0.000 0.880 342 K CB 0.521 33.032 32.500 0.019 0.000 1.328 342 K HN 0.463 nan 8.250 nan 0.000 0.466 343 T N 2.822 117.389 114.554 0.023 0.000 2.761 343 T HA 0.161 4.511 4.350 -0.000 0.000 0.296 343 T C 0.106 174.802 174.700 -0.007 0.000 0.934 343 T CA -0.202 61.912 62.100 0.024 0.000 1.091 343 T CB 1.019 69.925 68.868 0.064 0.000 0.896 343 T HN 0.328 nan 8.240 nan 0.000 0.515 344 T N -0.955 113.582 114.554 -0.027 0.000 2.883 344 T HA 0.447 4.797 4.350 -0.000 0.000 0.284 344 T C 1.764 176.411 174.700 -0.088 0.000 1.041 344 T CA -0.215 61.856 62.100 -0.048 0.000 1.007 344 T CB 1.209 70.057 68.868 -0.033 0.000 1.220 344 T HN 0.347 nan 8.240 nan 0.000 0.552 345 S N -0.076 115.565 115.700 -0.099 0.000 2.399 345 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 345 S C 1.541 176.079 174.600 -0.104 0.000 1.022 345 S CA 0.859 58.979 58.200 -0.133 0.000 0.983 345 S CB -0.706 62.412 63.200 -0.137 0.000 0.803 345 S HN 0.688 nan 8.310 nan 0.000 0.480 346 E N 1.603 121.761 120.200 -0.069 0.000 2.204 346 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 346 E C 2.473 179.050 176.600 -0.039 0.000 0.989 346 E CA 1.584 57.955 56.400 -0.048 0.000 0.824 346 E CB -0.913 28.768 29.700 -0.031 0.000 0.756 346 E HN 0.934 nan 8.360 nan 0.000 0.477 347 T N -1.468 113.060 114.554 -0.043 0.000 2.857 347 T HA -0.056 4.293 4.350 -0.000 0.000 0.266 347 T C 2.078 176.755 174.700 -0.038 0.000 1.048 347 T CA 0.983 63.072 62.100 -0.017 0.000 1.139 347 T CB -0.531 68.339 68.868 0.003 0.000 0.874 347 T HN -0.039 nan 8.240 nan 0.000 0.455 348 V N 1.649 121.476 119.914 -0.145 0.000 2.867 348 V HA -0.021 4.099 4.120 -0.000 0.000 0.260 348 V C 2.601 178.658 176.094 -0.062 0.000 1.099 348 V CA 1.025 63.184 62.300 -0.236 0.000 1.122 348 V CB -0.878 30.776 31.823 -0.282 0.000 0.708 348 V HN 0.386 nan 8.190 nan 0.000 0.490 349 R N 0.694 121.167 120.500 -0.045 0.000 2.395 349 R HA 0.031 4.371 4.340 -0.000 0.000 0.203 349 R C 1.861 178.168 176.300 0.011 0.000 1.076 349 R CA 0.845 56.932 56.100 -0.021 0.000 1.059 349 R CB -1.000 29.285 30.300 -0.025 0.000 0.860 349 R HN 0.553 nan 8.270 nan 0.000 0.476 350 A N 0.018 122.863 122.820 0.041 0.000 2.238 350 A HA 0.016 4.335 4.320 -0.000 0.000 0.208 350 A C 1.999 179.630 177.584 0.078 0.000 1.177 350 A CA 0.220 52.298 52.037 0.069 0.000 0.804 350 A CB 0.036 19.103 19.000 0.111 0.000 0.823 350 A HN 0.082 nan 8.150 nan 0.000 0.482 351 V N 0.255 120.212 119.914 0.071 0.000 2.913 351 V HA -0.106 4.013 4.120 -0.000 0.000 0.260 351 V C 1.147 177.269 176.094 0.048 0.000 1.098 351 V CA 0.772 63.117 62.300 0.074 0.000 1.121 351 V CB -0.769 31.077 31.823 0.038 0.000 0.714 351 V HN 0.569 nan 8.190 nan 0.000 0.487 352 L N 2.174 123.416 121.223 0.031 0.000 2.449 352 L HA 0.227 4.567 4.340 -0.000 0.000 0.266 352 L C -0.176 176.710 176.870 0.027 0.000 1.321 352 L CA 0.673 55.526 54.840 0.021 0.000 1.194 352 L CB -0.935 41.131 42.059 0.012 0.000 1.384 352 L HN 0.371 nan 8.230 nan 0.000 0.438 353 D N 0.000 120.419 120.400 0.032 0.000 6.856 353 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 353 D CA 0.000 54.017 54.000 0.029 0.000 0.868 353 D CB 0.000 40.819 40.800 0.033 0.000 0.688 353 D HN 0.000 nan 8.370 nan 0.000 0.683