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 1g9y_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 0.000 175.483 175.510 -0.045 0.000 1.280 202 N CA 0.000 53.057 53.050 0.012 0.000 0.885 202 N CB 0.000 38.495 38.487 0.014 0.000 1.341 203 T N 0.404 114.896 114.554 -0.103 0.000 2.907 203 T HA 0.248 4.597 4.350 -0.001 0.000 0.298 203 T C -0.096 174.357 174.700 -0.412 0.000 1.017 203 T CA 0.305 62.258 62.100 -0.245 0.000 1.118 203 T CB 0.710 69.397 68.868 -0.302 0.000 0.948 203 T HN 0.105 nan 8.240 nan 0.000 0.531 204 K N 3.871 124.079 120.400 -0.321 0.000 2.240 204 K HA 0.330 4.649 4.320 -0.001 0.000 0.271 204 K C -1.003 175.439 176.600 -0.263 0.000 1.018 204 K CA -0.527 55.619 56.287 -0.235 0.000 0.874 204 K CB 0.824 33.276 32.500 -0.079 0.000 1.098 204 K HN 0.552 nan 8.250 nan 0.000 0.458 205 Y N 1.254 121.630 120.300 0.126 0.000 2.301 205 Y HA 0.075 4.624 4.550 -0.002 0.000 0.325 205 Y C 0.784 176.784 175.900 0.167 0.000 1.203 205 Y CA -0.871 57.334 58.100 0.175 0.000 1.255 205 Y CB 0.486 39.149 38.460 0.338 0.000 1.232 205 Y HN 0.565 nan 8.280 nan 0.000 0.501 206 N N 1.900 120.790 118.700 0.316 0.000 2.458 206 N HA -0.048 4.691 4.740 -0.001 0.000 0.258 206 N C 1.022 176.673 175.510 0.236 0.000 1.219 206 N CA 0.123 53.301 53.050 0.213 0.000 0.902 206 N CB 0.734 39.310 38.487 0.149 0.000 1.076 206 N HN 0.709 nan 8.380 nan 0.000 0.455 207 K N 2.316 122.794 120.400 0.131 0.000 2.097 207 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 207 K C 0.927 177.462 176.600 -0.109 0.000 1.049 207 K CA 1.428 57.729 56.287 0.023 0.000 0.933 207 K CB 0.061 32.575 32.500 0.023 0.000 0.717 207 K HN 0.682 nan 8.250 nan 0.000 0.442 208 E N -0.507 119.687 120.200 -0.011 0.000 2.208 208 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 208 E C 1.701 178.335 176.600 0.057 0.000 0.988 208 E CA 0.765 57.154 56.400 -0.017 0.000 0.828 208 E CB -0.103 29.609 29.700 0.021 0.000 0.763 208 E HN 0.316 nan 8.360 nan 0.000 0.478 209 F N 1.346 121.284 119.950 -0.019 0.000 2.113 209 F HA -0.111 4.415 4.527 -0.002 0.000 0.297 209 F C 1.780 177.602 175.800 0.037 0.000 1.103 209 F CA 1.189 59.201 58.000 0.020 0.000 1.248 209 F CB -0.206 38.816 39.000 0.038 0.000 0.999 209 F HN -0.106 nan 8.300 nan 0.000 0.475 210 L N -0.242 120.893 121.223 -0.146 0.000 2.083 210 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 210 L C 2.546 179.224 176.870 -0.319 0.000 1.083 210 L CA 1.055 55.735 54.840 -0.267 0.000 0.752 210 L CB -0.774 41.288 42.059 0.005 0.000 0.899 210 L HN 0.234 nan 8.230 nan 0.000 0.433 211 L N -1.454 119.489 121.223 -0.467 0.000 2.017 211 L HA -0.280 4.059 4.340 -0.001 0.000 0.208 211 L C 2.626 179.407 176.870 -0.149 0.000 1.073 211 L CA 1.541 56.113 54.840 -0.446 0.000 0.745 211 L CB -0.579 41.220 42.059 -0.435 0.000 0.894 211 L HN 0.209 nan 8.230 nan 0.000 0.432 212 Y N 0.017 120.212 120.300 -0.175 0.000 2.114 212 Y HA -0.303 4.247 4.550 -0.001 0.000 0.284 212 Y C 2.373 178.244 175.900 -0.048 0.000 1.143 212 Y CA 1.638 59.693 58.100 -0.075 0.000 1.135 212 Y CB -0.242 38.195 38.460 -0.039 0.000 0.980 212 Y HN 0.028 nan 8.280 nan 0.000 0.499 213 L N 0.952 122.142 121.223 -0.055 0.000 2.042 213 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 213 L C 2.478 179.334 176.870 -0.023 0.000 1.076 213 L CA 2.111 56.900 54.840 -0.085 0.000 0.749 213 L CB -1.489 40.353 42.059 -0.362 0.000 0.893 213 L HN 0.357 nan 8.230 nan 0.000 0.432 214 A N -0.673 122.109 122.820 -0.062 0.000 1.883 214 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 214 A C 2.366 179.942 177.584 -0.014 0.000 1.186 214 A CA 1.765 53.802 52.037 0.001 0.000 0.624 214 A CB -1.570 17.467 19.000 0.062 0.000 0.822 214 A HN 0.525 nan 8.150 nan 0.000 0.444 215 G N -1.644 107.113 108.800 -0.073 0.000 2.418 215 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 215 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 215 G C 1.465 176.298 174.900 -0.112 0.000 1.158 215 G CA 1.104 46.144 45.100 -0.099 0.000 0.771 215 G HN 0.464 nan 8.290 nan 0.000 0.545 216 F N 1.062 120.838 119.950 -0.290 0.000 2.186 216 F HA -0.036 4.490 4.527 -0.001 0.000 0.299 216 F C 2.684 178.439 175.800 -0.075 0.000 1.090 216 F CA 1.056 58.925 58.000 -0.218 0.000 1.307 216 F CB -0.105 38.768 39.000 -0.213 0.000 1.019 216 F HN 0.003 nan 8.300 nan 0.000 0.489 217 V N 0.074 120.032 119.914 0.073 0.000 2.358 217 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 217 V C 1.976 178.039 176.094 -0.052 0.000 1.047 217 V CA 2.167 64.509 62.300 0.070 0.000 1.035 217 V CB -0.645 31.343 31.823 0.275 0.000 0.658 217 V HN 0.224 nan 8.190 nan 0.000 0.452 218 D N 0.239 120.607 120.400 -0.053 0.000 2.263 218 D HA -0.088 4.552 4.640 -0.001 0.000 0.208 218 D C 1.949 178.168 176.300 -0.135 0.000 0.971 218 D CA 1.400 55.357 54.000 -0.071 0.000 0.867 218 D CB -0.211 40.555 40.800 -0.056 0.000 0.929 218 D HN 0.496 nan 8.370 nan 0.000 0.492 219 G N 0.169 108.833 108.800 -0.227 0.000 2.572 219 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.214 219 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.214 219 G C 1.068 175.762 174.900 -0.343 0.000 1.246 219 G CA 0.223 45.143 45.100 -0.299 0.000 0.835 219 G HN 0.070 nan 8.290 nan 0.000 0.551 220 D N 0.625 120.694 120.400 -0.550 0.000 2.349 220 D HA 0.210 4.849 4.640 -0.001 0.000 0.214 220 D C 1.301 177.429 176.300 -0.287 0.000 1.063 220 D CA 0.125 53.855 54.000 -0.449 0.000 0.847 220 D CB 0.604 41.020 40.800 -0.639 0.000 0.933 220 D HN 0.261 nan 8.370 nan 0.000 0.513 221 G N -0.406 108.254 108.800 -0.234 0.000 2.535 221 G HA2 0.455 4.414 3.960 -0.001 0.000 0.303 221 G HA3 0.455 4.414 3.960 -0.001 0.000 0.303 221 G C -0.657 174.160 174.900 -0.138 0.000 1.237 221 G CA -0.310 44.689 45.100 -0.169 0.000 0.986 221 G HN 0.032 nan 8.290 nan 0.000 0.494 222 S N -1.094 114.510 115.700 -0.160 0.000 2.592 222 S HA 0.443 4.913 4.470 -0.001 0.000 0.275 222 S C -1.038 173.534 174.600 -0.047 0.000 1.169 222 S CA -0.638 57.507 58.200 -0.091 0.000 0.958 222 S CB 0.746 63.888 63.200 -0.097 0.000 1.095 222 S HN 0.440 nan 8.310 nan 0.000 0.471 223 I N 5.879 126.473 120.570 0.040 0.000 2.330 223 I HA 0.448 4.617 4.170 -0.001 0.000 0.286 223 I C -0.642 175.513 176.117 0.063 0.000 1.025 223 I CA -0.406 60.963 61.300 0.115 0.000 1.197 223 I CB 0.906 38.992 38.000 0.143 0.000 1.358 223 I HN 0.520 nan 8.210 nan 0.000 0.467 224 I N 5.447 126.054 120.570 0.061 0.000 2.562 224 I HA 0.713 4.883 4.170 -0.001 0.000 0.301 224 I C -0.002 176.147 176.117 0.053 0.000 1.003 224 I CA -0.601 60.722 61.300 0.039 0.000 1.127 224 I CB 2.092 40.101 38.000 0.014 0.000 1.304 224 I HN 0.535 nan 8.210 nan 0.000 0.446 225 A N 5.352 128.196 122.820 0.040 0.000 2.374 225 A HA 0.803 5.122 4.320 -0.001 0.000 0.305 225 A C -0.988 176.608 177.584 0.021 0.000 1.053 225 A CA -0.480 51.582 52.037 0.042 0.000 0.726 225 A CB 1.460 20.490 19.000 0.050 0.000 1.229 225 A HN 0.742 nan 8.150 nan 0.000 0.431 226 Q N 0.861 120.671 119.800 0.017 0.000 2.416 226 Q HA 0.598 4.937 4.340 -0.001 0.000 0.281 226 Q C -1.443 174.553 176.000 -0.006 0.000 1.067 226 Q CA -0.618 55.187 55.803 0.004 0.000 0.809 226 Q CB 2.854 31.599 28.738 0.012 0.000 1.418 226 Q HN 0.696 nan 8.270 nan 0.000 0.411 227 I N 1.841 122.403 120.570 -0.014 0.000 2.405 227 I HA 0.310 4.479 4.170 -0.001 0.000 0.280 227 I C -0.673 175.473 176.117 0.049 0.000 1.027 227 I CA -0.495 60.800 61.300 -0.007 0.000 1.161 227 I CB 0.907 38.856 38.000 -0.085 0.000 1.300 227 I HN 0.243 nan 8.210 nan 0.000 0.463 228 K N 7.823 128.248 120.400 0.041 0.000 2.253 228 K HA 0.339 4.658 4.320 -0.001 0.000 0.277 228 K C -2.390 174.233 176.600 0.038 0.000 1.053 228 K CA -1.645 54.660 56.287 0.029 0.000 0.892 228 K CB 0.956 33.444 32.500 -0.020 0.000 1.102 228 K HN 0.250 nan 8.250 nan 0.000 0.469 229 P HA -0.035 nan 4.420 nan 0.000 0.266 229 P C -1.002 176.243 177.300 -0.092 0.000 1.215 229 P CA 0.076 63.162 63.100 -0.022 0.000 0.763 229 P CB 0.524 32.245 31.700 0.037 0.000 0.806 230 N N 3.223 121.826 118.700 -0.161 0.000 2.455 230 N HA 0.049 4.788 4.740 -0.001 0.000 0.285 230 N C 0.835 176.360 175.510 0.026 0.000 1.080 230 N CA -0.329 52.704 53.050 -0.028 0.000 0.932 230 N CB 1.609 40.110 38.487 0.023 0.000 1.610 230 N HN 0.120 nan 8.380 nan 0.000 0.493 231 Q N 0.638 120.457 119.800 0.033 0.000 2.224 231 Q HA -0.045 4.294 4.340 -0.001 0.000 0.203 231 Q C 1.508 177.540 176.000 0.053 0.000 0.970 231 Q CA 1.133 56.948 55.803 0.020 0.000 0.865 231 Q CB -0.164 28.574 28.738 0.000 0.000 0.922 231 Q HN 0.751 nan 8.270 nan 0.000 0.445 232 S N -0.835 114.927 115.700 0.104 0.000 2.515 232 S HA -0.051 4.418 4.470 -0.001 0.000 0.231 232 S C 0.424 174.976 174.600 -0.080 0.000 0.987 232 S CA 0.010 58.208 58.200 -0.002 0.000 0.936 232 S CB -0.253 62.911 63.200 -0.060 0.000 0.766 232 S HN 0.131 nan 8.310 nan 0.000 0.528 233 Y N 1.985 122.233 120.300 -0.086 0.000 2.354 233 Y HA 0.454 5.003 4.550 -0.001 0.000 0.322 233 Y C 1.571 177.356 175.900 -0.193 0.000 1.253 233 Y CA -1.567 56.462 58.100 -0.119 0.000 1.272 233 Y CB 0.788 39.204 38.460 -0.073 0.000 1.255 233 Y HN -0.087 nan 8.280 nan 0.000 0.500 234 K N 0.892 121.180 120.400 -0.187 0.000 1.991 234 K HA -0.155 4.165 4.320 -0.001 0.000 0.212 234 K C 0.517 176.897 176.600 -0.367 0.000 1.049 234 K CA 1.854 57.898 56.287 -0.405 0.000 0.932 234 K CB -0.237 31.800 32.500 -0.772 0.000 0.717 234 K HN 0.575 nan 8.250 nan 0.000 0.441 235 F N 1.954 121.792 119.950 -0.187 0.000 2.676 235 F HA 0.204 4.730 4.527 -0.001 0.000 0.300 235 F C 0.234 176.000 175.800 -0.056 0.000 1.160 235 F CA -0.044 57.822 58.000 -0.223 0.000 1.401 235 F CB 0.155 38.754 39.000 -0.669 0.000 1.037 235 F HN 0.050 nan 8.300 nan 0.000 0.522 236 K N -0.591 119.826 120.400 0.028 0.000 3.193 236 K HA -0.276 4.044 4.320 -0.001 0.000 0.294 236 K C -0.885 175.418 176.600 -0.494 0.000 1.185 236 K CA 0.884 57.074 56.287 -0.162 0.000 0.866 236 K CB -2.542 29.833 32.500 -0.210 0.000 1.227 236 K HN 0.523 nan 8.250 nan 0.000 0.467 237 H N -1.130 117.961 119.070 0.034 0.000 2.996 237 H HA 0.383 4.938 4.556 -0.001 0.000 0.368 237 H C -0.488 174.696 175.328 -0.239 0.000 1.185 237 H CA -0.747 55.285 56.048 -0.027 0.000 1.160 237 H CB 1.637 31.525 29.762 0.211 0.000 1.820 237 H HN 0.145 nan 8.280 nan 0.000 0.547 238 Q N 2.526 122.102 119.800 -0.373 0.000 2.282 238 Q HA 0.438 4.777 4.340 -0.001 0.000 0.260 238 Q C -1.224 174.760 176.000 -0.027 0.000 0.964 238 Q CA -0.861 54.627 55.803 -0.525 0.000 0.880 238 Q CB 1.187 29.443 28.738 -0.803 0.000 1.286 238 Q HN 0.600 nan 8.270 nan 0.000 0.445 239 L N 3.067 124.358 121.223 0.113 0.000 2.261 239 L HA 0.322 4.661 4.340 -0.001 0.000 0.289 239 L C -0.210 176.710 176.870 0.084 0.000 1.059 239 L CA -0.299 54.595 54.840 0.090 0.000 0.816 239 L CB 1.428 43.555 42.059 0.115 0.000 1.191 239 L HN 0.591 nan 8.230 nan 0.000 0.431 240 S N 4.515 120.247 115.700 0.055 0.000 2.473 240 S HA 0.749 5.218 4.470 -0.001 0.000 0.307 240 S C -0.788 173.853 174.600 0.070 0.000 1.094 240 S CA -0.584 57.656 58.200 0.067 0.000 1.070 240 S CB 0.966 64.196 63.200 0.049 0.000 1.019 240 S HN 0.360 nan 8.310 nan 0.000 0.480 241 L N 3.849 125.126 121.223 0.090 0.000 2.365 241 L HA 0.683 5.022 4.340 -0.001 0.000 0.273 241 L C -0.133 176.799 176.870 0.103 0.000 1.000 241 L CA -0.165 54.734 54.840 0.099 0.000 0.819 241 L CB 2.256 44.387 42.059 0.121 0.000 1.284 241 L HN 0.674 nan 8.230 nan 0.000 0.418 242 T N 2.011 116.626 114.554 0.101 0.000 2.952 242 T HA 0.495 4.844 4.350 -0.001 0.000 0.305 242 T C -1.395 173.390 174.700 0.141 0.000 1.064 242 T CA -0.395 61.760 62.100 0.092 0.000 1.008 242 T CB 1.439 70.320 68.868 0.022 0.000 1.078 242 T HN 0.266 nan 8.240 nan 0.000 0.459 243 F N 4.215 124.183 119.950 0.031 0.000 2.444 243 F HA 0.674 5.200 4.527 -0.002 0.000 0.342 243 F C -0.301 175.515 175.800 0.026 0.000 1.121 243 F CA -0.546 57.502 58.000 0.080 0.000 0.997 243 F CB 1.158 40.264 39.000 0.175 0.000 1.130 243 F HN 0.651 nan 8.300 nan 0.000 0.454 244 Q N 4.266 123.605 119.800 -0.767 0.000 2.418 244 Q HA 0.770 5.109 4.340 -0.001 0.000 0.282 244 Q C -2.367 173.293 176.000 -0.566 0.000 1.044 244 Q CA -1.203 54.244 55.803 -0.593 0.000 0.813 244 Q CB 2.590 31.148 28.738 -0.301 0.000 1.428 244 Q HN 0.468 nan 8.270 nan 0.000 0.402 245 V N 1.541 121.302 119.914 -0.255 0.000 2.483 245 V HA 0.508 4.627 4.120 -0.001 0.000 0.297 245 V C -0.625 175.476 176.094 0.013 0.000 1.027 245 V CA -0.460 61.800 62.300 -0.066 0.000 0.855 245 V CB 1.896 33.814 31.823 0.157 0.000 0.995 245 V HN 0.944 nan 8.190 nan 0.000 0.424 246 T N 4.395 118.936 114.554 -0.022 0.000 2.902 246 T HA 0.733 5.082 4.350 -0.001 0.000 0.283 246 T C -0.630 174.083 174.700 0.020 0.000 1.009 246 T CA -0.453 61.639 62.100 -0.014 0.000 1.051 246 T CB 1.666 70.501 68.868 -0.056 0.000 0.999 246 T HN 0.672 nan 8.240 nan 0.000 0.474 247 Q N 1.188 121.003 119.800 0.025 0.000 2.479 247 Q HA 0.297 4.636 4.340 -0.001 0.000 0.276 247 Q C -1.296 174.707 176.000 0.005 0.000 0.989 247 Q CA -0.798 55.017 55.803 0.020 0.000 0.864 247 Q CB 1.310 30.079 28.738 0.053 0.000 1.444 247 Q HN 0.318 nan 8.270 nan 0.000 0.388 248 K N 1.173 121.570 120.400 -0.004 0.000 2.511 248 K HA 0.021 4.340 4.320 -0.001 0.000 0.280 248 K C 0.127 176.738 176.600 0.019 0.000 1.008 248 K CA 0.887 57.178 56.287 0.006 0.000 1.050 248 K CB 0.580 33.085 32.500 0.007 0.000 0.889 248 K HN 0.877 nan 8.250 nan 0.000 0.484 249 T N 3.523 118.095 114.554 0.030 0.000 2.778 249 T HA -0.232 4.117 4.350 -0.001 0.000 0.269 249 T C 1.657 176.400 174.700 0.072 0.000 1.050 249 T CA 1.954 64.082 62.100 0.046 0.000 1.137 249 T CB -0.014 68.882 68.868 0.046 0.000 0.860 249 T HN 0.717 nan 8.240 nan 0.000 0.468 250 Q N 0.871 120.717 119.800 0.077 0.000 2.364 250 Q HA -0.040 4.299 4.340 -0.001 0.000 0.209 250 Q C 1.610 177.722 176.000 0.187 0.000 0.977 250 Q CA 1.154 57.028 55.803 0.119 0.000 0.885 250 Q CB -0.204 28.596 28.738 0.102 0.000 0.941 250 Q HN 0.332 nan 8.270 nan 0.000 0.464 251 R N 0.451 121.010 120.500 0.098 0.000 2.609 251 R HA 0.217 4.556 4.340 -0.001 0.000 0.326 251 R C 1.331 177.509 176.300 -0.204 0.000 1.090 251 R CA -0.181 55.902 56.100 -0.029 0.000 1.072 251 R CB 0.213 30.439 30.300 -0.123 0.000 1.330 251 R HN 0.245 nan 8.270 nan 0.000 0.572 252 R N 1.358 121.865 120.500 0.013 0.000 2.152 252 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 252 R C 1.804 178.121 176.300 0.028 0.000 1.117 252 R CA 1.673 57.790 56.100 0.029 0.000 0.981 252 R CB -0.117 30.239 30.300 0.094 0.000 0.870 252 R HN 0.476 nan 8.270 nan 0.000 0.451 253 W N -0.205 121.161 121.300 0.111 0.000 2.350 253 W HA -0.239 4.422 4.660 0.000 0.000 0.289 253 W C 1.390 177.971 176.519 0.104 0.000 1.215 253 W CA 0.357 57.756 57.345 0.090 0.000 1.236 253 W CB -1.213 28.292 29.460 0.075 0.000 1.130 253 W HN 0.064 nan 8.180 nan 0.000 0.541 254 F N 2.007 121.324 119.950 -1.055 0.000 2.186 254 F HA -0.109 4.417 4.527 -0.002 0.000 0.299 254 F C 2.416 177.978 175.800 -0.398 0.000 1.090 254 F CA 2.057 59.461 58.000 -0.993 0.000 1.307 254 F CB -0.525 37.701 39.000 -1.290 0.000 1.019 254 F HN -0.259 nan 8.300 nan 0.000 0.489 255 L N -0.413 120.733 121.223 -0.128 0.000 2.072 255 L HA -0.163 4.176 4.340 -0.001 0.000 0.205 255 L C 2.142 178.985 176.870 -0.045 0.000 1.079 255 L CA 1.113 55.920 54.840 -0.054 0.000 0.752 255 L CB -0.876 41.229 42.059 0.077 0.000 0.906 255 L HN 0.041 nan 8.230 nan 0.000 0.436 256 D N 0.508 120.916 120.400 0.014 0.000 2.123 256 D HA -0.221 4.418 4.640 -0.001 0.000 0.196 256 D C 2.076 178.380 176.300 0.006 0.000 0.992 256 D CA 1.268 55.304 54.000 0.060 0.000 0.833 256 D CB -0.049 40.816 40.800 0.109 0.000 0.954 256 D HN 0.214 nan 8.370 nan 0.000 0.455 257 K N 0.575 120.954 120.400 -0.034 0.000 2.103 257 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 257 K C 2.304 178.794 176.600 -0.183 0.000 1.048 257 K CA 0.634 56.874 56.287 -0.077 0.000 0.930 257 K CB -0.173 32.290 32.500 -0.062 0.000 0.716 257 K HN 0.091 nan 8.250 nan 0.000 0.444 258 L N 0.463 121.497 121.223 -0.315 0.000 2.083 258 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 258 L C 2.229 178.917 176.870 -0.303 0.000 1.083 258 L CA 0.870 55.473 54.840 -0.395 0.000 0.752 258 L CB -0.204 41.468 42.059 -0.646 0.000 0.899 258 L HN 0.092 nan 8.230 nan 0.000 0.433 259 V N -0.127 119.715 119.914 -0.120 0.000 2.407 259 V HA -0.325 3.794 4.120 -0.001 0.000 0.248 259 V C 2.106 178.222 176.094 0.036 0.000 1.055 259 V CA 2.165 64.518 62.300 0.089 0.000 1.049 259 V CB -0.439 31.494 31.823 0.183 0.000 0.662 259 V HN 0.517 nan 8.190 nan 0.000 0.455 260 D N -0.144 120.247 120.400 -0.015 0.000 2.123 260 D HA -0.149 4.490 4.640 -0.001 0.000 0.200 260 D C 2.151 178.414 176.300 -0.061 0.000 0.976 260 D CA 1.329 55.316 54.000 -0.021 0.000 0.831 260 D CB -0.014 40.769 40.800 -0.027 0.000 0.974 260 D HN 0.526 nan 8.370 nan 0.000 0.469 261 E N -0.378 119.744 120.200 -0.131 0.000 2.107 261 E HA -0.058 4.291 4.350 -0.001 0.000 0.191 261 E C 2.209 178.727 176.600 -0.137 0.000 0.982 261 E CA 0.621 56.867 56.400 -0.256 0.000 0.809 261 E CB 0.094 29.538 29.700 -0.427 0.000 0.756 261 E HN 0.420 nan 8.360 nan 0.000 0.459 262 I N -0.478 120.068 120.570 -0.040 0.000 2.500 262 I HA -0.026 4.143 4.170 -0.001 0.000 0.252 262 I C 1.707 177.960 176.117 0.228 0.000 1.142 262 I CA 0.782 62.118 61.300 0.061 0.000 1.451 262 I CB -0.036 37.843 38.000 -0.202 0.000 1.093 262 I HN 0.308 nan 8.210 nan 0.000 0.430 263 G N 1.198 110.071 108.800 0.121 0.000 2.176 263 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.253 263 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.253 263 G C 0.102 175.081 174.900 0.132 0.000 0.979 263 G CA 0.280 45.451 45.100 0.118 0.000 0.641 263 G HN 0.330 nan 8.290 nan 0.000 0.530 264 V N -1.240 118.773 119.914 0.165 0.000 3.226 264 V HA 0.918 5.037 4.120 -0.001 0.000 0.304 264 V C 0.743 176.979 176.094 0.236 0.000 1.336 264 V CA 1.280 63.683 62.300 0.172 0.000 1.066 264 V CB 1.619 33.537 31.823 0.159 0.000 1.087 264 V HN 2.418 nan 8.190 nan 0.000 0.451 265 G N 1.341 110.260 108.800 0.198 0.000 2.698 265 G HA2 0.166 4.125 3.960 -0.001 0.000 0.225 265 G HA3 0.166 4.125 3.960 -0.001 0.000 0.225 265 G C -1.272 173.774 174.900 0.244 0.000 1.345 265 G CA 0.641 45.813 45.100 0.120 0.000 0.871 265 G HN 2.458 nan 8.290 nan 0.000 0.540 266 Y N -4.370 115.841 120.300 -0.148 0.000 2.750 266 Y HA 0.722 5.271 4.550 -0.002 0.000 0.335 266 Y C -0.580 175.290 175.900 -0.049 0.000 1.252 266 Y CA -1.254 56.830 58.100 -0.027 0.000 1.064 266 Y CB 0.665 39.111 38.460 -0.024 0.000 1.321 266 Y HN 1.010 nan 8.280 nan 0.000 0.451 267 V N 2.595 122.571 119.914 0.104 0.000 2.459 267 V HA 0.733 4.852 4.120 -0.001 0.000 0.295 267 V C -0.536 175.620 176.094 0.105 0.000 1.029 267 V CA -0.722 61.597 62.300 0.031 0.000 0.874 267 V CB 1.347 33.233 31.823 0.106 0.000 0.985 267 V HN 0.871 nan 8.190 nan 0.000 0.438 268 R N 1.833 122.349 120.500 0.027 0.000 2.778 268 R HA 0.795 5.134 4.340 -0.001 0.000 0.277 268 R C -1.238 175.092 176.300 0.050 0.000 0.977 268 R CA -0.701 55.452 56.100 0.090 0.000 0.950 268 R CB 1.248 31.612 30.300 0.107 0.000 1.165 268 R HN 0.511 nan 8.270 nan 0.000 0.474 269 D N 0.145 120.580 120.400 0.058 0.000 2.163 269 D HA 0.411 5.051 4.640 -0.001 0.000 0.248 269 D C -0.633 175.687 176.300 0.034 0.000 1.035 269 D CA -0.595 53.431 54.000 0.044 0.000 0.872 269 D CB 1.077 41.906 40.800 0.048 0.000 1.183 269 D HN 0.667 nan 8.370 nan 0.000 0.445 270 R N 1.881 122.396 120.500 0.025 0.000 2.640 270 R HA 0.562 4.901 4.340 -0.001 0.000 0.240 270 R C 0.548 176.857 176.300 0.016 0.000 1.519 270 R CA -0.595 55.516 56.100 0.019 0.000 1.570 270 R CB 0.191 30.498 30.300 0.011 0.000 1.446 270 R HN 0.579 nan 8.270 nan 0.000 0.738 271 G N 1.342 110.154 108.800 0.019 0.000 2.554 271 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.253 271 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.253 271 G C 0.767 175.678 174.900 0.019 0.000 1.172 271 G CA 0.194 45.305 45.100 0.017 0.000 0.950 271 G HN 0.775 nan 8.290 nan 0.000 0.557 272 S N -0.467 115.242 115.700 0.015 0.000 2.561 272 S HA 0.482 4.951 4.470 -0.001 0.000 0.225 272 S C 0.724 175.333 174.600 0.015 0.000 0.977 272 S CA 1.300 59.509 58.200 0.016 0.000 0.926 272 S CB 0.285 63.492 63.200 0.011 0.000 0.769 272 S HN 1.435 nan 8.310 nan 0.000 0.533 273 V N 0.785 120.706 119.914 0.012 0.000 2.876 273 V HA 0.646 4.765 4.120 -0.001 0.000 0.312 273 V C -0.417 175.685 176.094 0.013 0.000 1.085 273 V CA -0.634 61.672 62.300 0.009 0.000 0.945 273 V CB 2.315 34.136 31.823 -0.003 0.000 1.017 273 V HN 0.333 nan 8.190 nan 0.000 0.428 274 S N 1.611 117.320 115.700 0.016 0.000 2.634 274 S HA 0.748 5.217 4.470 -0.001 0.000 0.296 274 S C -1.581 173.024 174.600 0.009 0.000 1.104 274 S CA -0.796 57.415 58.200 0.019 0.000 0.920 274 S CB 1.984 65.205 63.200 0.036 0.000 1.111 274 S HN 0.859 nan 8.310 nan 0.000 0.493 275 D N 0.315 120.709 120.400 -0.010 0.000 2.819 275 D HA 0.350 4.989 4.640 -0.001 0.000 0.232 275 D C -1.588 174.674 176.300 -0.064 0.000 1.160 275 D CA -0.471 53.506 54.000 -0.039 0.000 0.858 275 D CB 1.138 41.880 40.800 -0.096 0.000 1.610 275 D HN 0.466 nan 8.370 nan 0.000 0.481 276 Y N 2.058 122.275 120.300 -0.139 0.000 2.316 276 Y HA 0.581 5.130 4.550 -0.001 0.000 0.331 276 Y C -1.403 174.334 175.900 -0.272 0.000 1.083 276 Y CA -0.395 57.600 58.100 -0.176 0.000 1.206 276 Y CB 0.379 38.780 38.460 -0.098 0.000 1.195 276 Y HN 0.297 nan 8.280 nan 0.000 0.497 277 I N 6.823 126.692 120.570 -1.168 0.000 2.509 277 I HA 0.412 4.582 4.170 -0.001 0.000 0.293 277 I C -1.278 174.247 176.117 -0.986 0.000 1.020 277 I CA -0.669 60.056 61.300 -0.957 0.000 1.088 277 I CB 2.071 39.557 38.000 -0.855 0.000 1.267 277 I HN 0.668 nan 8.210 nan 0.000 0.430 278 L N 4.896 125.864 121.223 -0.426 0.000 2.446 278 L HA 0.483 4.822 4.340 -0.001 0.000 0.268 278 L C -0.176 176.725 176.870 0.052 0.000 0.975 278 L CA 0.196 54.964 54.840 -0.119 0.000 0.848 278 L CB 1.784 43.913 42.059 0.116 0.000 1.225 278 L HN 0.692 nan 8.230 nan 0.000 0.410 279 S N 1.419 117.169 115.700 0.085 0.000 2.619 279 S HA 0.143 4.612 4.470 -0.001 0.000 0.238 279 S C 0.103 174.782 174.600 0.132 0.000 1.068 279 S CA -0.287 57.983 58.200 0.118 0.000 0.926 279 S CB 0.392 63.664 63.200 0.121 0.000 0.864 279 S HN 0.642 nan 8.310 nan 0.000 0.493 280 E N 2.095 122.374 120.200 0.131 0.000 2.752 280 E HA -0.015 4.334 4.350 -0.001 0.000 0.241 280 E C 0.872 177.555 176.600 0.138 0.000 1.016 280 E CA -0.103 56.372 56.400 0.124 0.000 0.952 280 E CB 0.199 29.970 29.700 0.118 0.000 0.921 280 E HN 0.349 nan 8.360 nan 0.000 0.515 281 I N 3.729 124.379 120.570 0.134 0.000 2.248 281 I HA -0.367 3.802 4.170 -0.001 0.000 0.248 281 I C 2.095 178.312 176.117 0.166 0.000 1.107 281 I CA 1.604 62.994 61.300 0.149 0.000 1.373 281 I CB 0.095 38.173 38.000 0.131 0.000 1.055 281 I HN 0.347 nan 8.210 nan 0.000 0.418 282 K N 1.059 121.541 120.400 0.136 0.000 2.031 282 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 282 K C -0.739 175.970 176.600 0.182 0.000 1.049 282 K CA 1.588 57.956 56.287 0.135 0.000 0.939 282 K CB -1.251 31.303 32.500 0.090 0.000 0.717 282 K HN 0.261 nan 8.250 nan 0.000 0.438 283 P HA -0.088 nan 4.420 nan 0.000 0.221 283 P C 1.049 178.501 177.300 0.254 0.000 1.150 283 P CA 0.623 63.846 63.100 0.205 0.000 0.800 283 P CB 0.106 31.910 31.700 0.175 0.000 0.787 284 L N -0.695 120.666 121.223 0.230 0.000 2.017 284 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 284 L C 2.396 179.408 176.870 0.237 0.000 1.073 284 L CA 1.993 56.978 54.840 0.243 0.000 0.745 284 L CB -1.578 40.608 42.059 0.213 0.000 0.894 284 L HN 0.064 nan 8.230 nan 0.000 0.432 285 H N -0.561 118.595 119.070 0.144 0.000 2.319 285 H HA -0.204 4.351 4.556 -0.001 0.000 0.299 285 H C 2.083 177.476 175.328 0.109 0.000 1.092 285 H CA 2.059 58.171 56.048 0.107 0.000 1.302 285 H CB -0.023 29.793 29.762 0.089 0.000 1.373 285 H HN 0.497 nan 8.280 nan 0.000 0.497 286 N N 0.109 118.984 118.700 0.291 0.000 2.084 286 N HA -0.192 4.547 4.740 -0.001 0.000 0.190 286 N C 2.013 177.670 175.510 0.245 0.000 1.030 286 N CA 1.589 54.789 53.050 0.250 0.000 0.849 286 N CB -0.716 37.921 38.487 0.251 0.000 1.012 286 N HN 0.259 nan 8.380 nan 0.000 0.423 287 F N 0.963 121.001 119.950 0.146 0.000 2.075 287 F HA -0.001 4.525 4.527 -0.001 0.000 0.297 287 F C 1.892 177.644 175.800 -0.081 0.000 1.113 287 F CA 1.328 59.371 58.000 0.073 0.000 1.218 287 F CB -0.532 38.424 39.000 -0.074 0.000 0.984 287 F HN 0.079 nan 8.300 nan 0.000 0.472 288 L N -0.455 120.604 121.223 -0.273 0.000 2.191 288 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 288 L C 2.271 178.939 176.870 -0.336 0.000 1.103 288 L CA 1.514 56.111 54.840 -0.406 0.000 0.769 288 L CB -1.089 40.859 42.059 -0.184 0.000 0.908 288 L HN 0.193 nan 8.230 nan 0.000 0.438 289 T N -0.802 113.598 114.554 -0.257 0.000 2.746 289 T HA -0.214 4.135 4.350 -0.001 0.000 0.267 289 T C 1.870 176.468 174.700 -0.170 0.000 1.039 289 T CA 1.338 63.312 62.100 -0.211 0.000 1.142 289 T CB -0.082 68.705 68.868 -0.136 0.000 0.866 289 T HN 0.436 nan 8.240 nan 0.000 0.444 290 Q N -0.250 119.469 119.800 -0.135 0.000 2.269 290 Q HA 0.176 4.516 4.340 -0.001 0.000 0.201 290 Q C 2.165 178.082 176.000 -0.137 0.000 0.946 290 Q CA 0.493 56.258 55.803 -0.062 0.000 0.877 290 Q CB -0.081 28.739 28.738 0.137 0.000 0.963 290 Q HN 0.320 nan 8.270 nan 0.000 0.472 291 L N 0.829 121.835 121.223 -0.362 0.000 2.127 291 L HA -0.124 4.215 4.340 -0.001 0.000 0.203 291 L C 2.446 179.173 176.870 -0.239 0.000 1.080 291 L CA 1.482 56.114 54.840 -0.346 0.000 0.768 291 L CB -0.458 41.130 42.059 -0.786 0.000 0.924 291 L HN 0.134 nan 8.230 nan 0.000 0.444 292 Q N 0.663 120.289 119.800 -0.289 0.000 2.142 292 Q HA -0.221 4.119 4.340 -0.001 0.000 0.213 292 Q C -0.727 175.112 176.000 -0.268 0.000 1.004 292 Q CA 2.835 58.498 55.803 -0.234 0.000 0.883 292 Q CB -1.661 26.946 28.738 -0.219 0.000 0.939 292 Q HN 0.411 nan 8.270 nan 0.000 0.413 293 P HA -0.111 nan 4.420 nan 0.000 0.225 293 P C 0.536 177.478 177.300 -0.596 0.000 1.148 293 P CA 1.047 63.807 63.100 -0.567 0.000 0.779 293 P CB -0.352 30.888 31.700 -0.767 0.000 0.780 294 F N -1.136 118.763 119.950 -0.086 0.000 2.695 294 F HA 0.247 4.773 4.527 -0.001 0.000 0.303 294 F C 1.457 177.213 175.800 -0.072 0.000 1.091 294 F CA -0.475 57.482 58.000 -0.072 0.000 1.300 294 F CB -0.600 38.355 39.000 -0.075 0.000 1.071 294 F HN -0.255 nan 8.300 nan 0.000 0.578 295 L N 0.590 121.827 121.223 0.024 0.000 2.436 295 L HA 0.199 4.538 4.340 -0.001 0.000 0.265 295 L C 1.062 177.925 176.870 -0.011 0.000 1.168 295 L CA 0.211 55.052 54.840 0.002 0.000 0.815 295 L CB 1.068 43.109 42.059 -0.030 0.000 1.109 295 L HN 0.051 nan 8.230 nan 0.000 0.462 296 K N 1.350 121.743 120.400 -0.011 0.000 2.504 296 K HA 0.259 4.578 4.320 -0.001 0.000 0.203 296 K C 1.272 177.856 176.600 -0.025 0.000 1.350 296 K CA 0.086 56.362 56.287 -0.018 0.000 0.953 296 K CB 0.536 33.029 32.500 -0.011 0.000 1.243 296 K HN 0.437 nan 8.250 nan 0.000 0.534 297 L N 0.413 121.621 121.223 -0.026 0.000 2.515 297 L HA 0.179 4.518 4.340 -0.001 0.000 0.223 297 L C 0.877 177.732 176.870 -0.025 0.000 1.079 297 L CA 0.601 55.424 54.840 -0.029 0.000 0.857 297 L CB 0.321 42.358 42.059 -0.036 0.000 1.050 297 L HN -0.039 nan 8.230 nan 0.000 0.476 298 K N -0.531 119.858 120.400 -0.018 0.000 2.564 298 K HA 0.109 4.428 4.320 -0.001 0.000 0.205 298 K C 1.231 177.821 176.600 -0.017 0.000 1.053 298 K CA -0.125 56.157 56.287 -0.009 0.000 1.072 298 K CB 0.819 33.328 32.500 0.016 0.000 0.822 298 K HN 0.075 nan 8.250 nan 0.000 0.497 299 Q N 1.783 121.561 119.800 -0.035 0.000 2.079 299 Q HA -0.119 4.220 4.340 -0.001 0.000 0.200 299 Q C 1.312 177.275 176.000 -0.063 0.000 0.974 299 Q CA 1.552 57.320 55.803 -0.058 0.000 0.840 299 Q CB 0.278 28.975 28.738 -0.069 0.000 0.898 299 Q HN 0.197 nan 8.270 nan 0.000 0.430 300 K N 0.150 120.516 120.400 -0.056 0.000 2.026 300 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 300 K C 2.206 178.772 176.600 -0.057 0.000 1.048 300 K CA 1.583 57.832 56.287 -0.064 0.000 0.929 300 K CB -0.100 32.366 32.500 -0.058 0.000 0.713 300 K HN 0.351 nan 8.250 nan 0.000 0.439 301 Q N 0.638 120.418 119.800 -0.033 0.000 2.170 301 Q HA -0.098 4.241 4.340 -0.001 0.000 0.203 301 Q C 2.072 178.068 176.000 -0.008 0.000 0.976 301 Q CA 1.544 57.339 55.803 -0.014 0.000 0.858 301 Q CB -0.442 28.300 28.738 0.007 0.000 0.907 301 Q HN 0.271 nan 8.270 nan 0.000 0.433 302 A N 2.494 125.304 122.820 -0.017 0.000 1.858 302 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 302 A C 1.993 179.540 177.584 -0.062 0.000 1.190 302 A CA 1.518 53.538 52.037 -0.028 0.000 0.617 302 A CB -0.544 18.421 19.000 -0.058 0.000 0.827 302 A HN 0.360 nan 8.150 nan 0.000 0.443 303 N N -0.005 118.644 118.700 -0.086 0.000 2.289 303 N HA -0.076 4.663 4.740 -0.001 0.000 0.184 303 N C 1.634 177.083 175.510 -0.102 0.000 1.016 303 N CA 1.106 54.093 53.050 -0.105 0.000 0.872 303 N CB -0.381 38.036 38.487 -0.115 0.000 0.973 303 N HN 0.500 nan 8.380 nan 0.000 0.433 304 L N 0.212 121.379 121.223 -0.094 0.000 2.109 304 L HA -0.068 4.271 4.340 -0.001 0.000 0.207 304 L C 2.239 179.101 176.870 -0.014 0.000 1.086 304 L CA 0.528 55.305 54.840 -0.106 0.000 0.760 304 L CB -0.248 41.760 42.059 -0.085 0.000 0.910 304 L HN -0.069 nan 8.230 nan 0.000 0.437 305 V N -0.344 119.580 119.914 0.018 0.000 2.295 305 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 305 V C 2.419 178.560 176.094 0.078 0.000 1.049 305 V CA 1.389 63.730 62.300 0.068 0.000 1.024 305 V CB -0.348 31.520 31.823 0.075 0.000 0.648 305 V HN 0.248 nan 8.190 nan 0.000 0.447 306 L N 0.158 121.390 121.223 0.015 0.000 2.043 306 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 306 L C 2.435 179.376 176.870 0.118 0.000 1.075 306 L CA 2.089 56.933 54.840 0.007 0.000 0.752 306 L CB -0.884 41.093 42.059 -0.137 0.000 0.891 306 L HN 0.324 nan 8.230 nan 0.000 0.432 307 K N -0.533 119.898 120.400 0.052 0.000 2.057 307 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 307 K C 2.164 178.884 176.600 0.199 0.000 1.050 307 K CA 1.316 57.642 56.287 0.065 0.000 0.935 307 K CB -0.126 32.302 32.500 -0.119 0.000 0.715 307 K HN 0.272 nan 8.250 nan 0.000 0.439 308 I N 1.060 121.773 120.570 0.239 0.000 2.226 308 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 308 I C 2.263 178.507 176.117 0.211 0.000 1.100 308 I CA 1.184 62.666 61.300 0.302 0.000 1.374 308 I CB -0.199 37.945 38.000 0.240 0.000 1.057 308 I HN 0.202 nan 8.210 nan 0.000 0.413 309 I N 0.712 121.401 120.570 0.199 0.000 2.163 309 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 309 I C 2.356 178.564 176.117 0.152 0.000 1.085 309 I CA 1.648 63.062 61.300 0.190 0.000 1.347 309 I CB -0.397 37.764 38.000 0.267 0.000 1.044 309 I HN 0.266 nan 8.210 nan 0.000 0.408 310 E N 0.118 120.418 120.200 0.167 0.000 2.265 310 E HA -0.216 4.133 4.350 -0.001 0.000 0.196 310 E C 1.656 178.324 176.600 0.114 0.000 0.996 310 E CA 0.717 57.182 56.400 0.109 0.000 0.832 310 E CB 0.015 29.793 29.700 0.130 0.000 0.756 310 E HN 0.464 nan 8.360 nan 0.000 0.491 311 Q N -0.077 119.815 119.800 0.154 0.000 2.282 311 Q HA 0.154 4.494 4.340 -0.001 0.000 0.206 311 Q C 1.916 177.993 176.000 0.127 0.000 0.878 311 Q CA -0.031 55.860 55.803 0.147 0.000 0.944 311 Q CB 0.444 29.306 28.738 0.206 0.000 1.100 311 Q HN 0.345 nan 8.270 nan 0.000 0.509 312 L N 1.901 123.202 121.223 0.130 0.000 2.013 312 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 312 L C -0.549 176.405 176.870 0.141 0.000 1.073 312 L CA 1.754 56.679 54.840 0.141 0.000 0.753 312 L CB -1.164 40.978 42.059 0.138 0.000 0.890 312 L HN 0.164 nan 8.230 nan 0.000 0.432 313 P HA -0.208 nan 4.420 nan 0.000 0.214 313 P C 1.652 179.015 177.300 0.106 0.000 1.163 313 P CA 2.327 65.484 63.100 0.095 0.000 0.889 313 P CB -0.192 31.549 31.700 0.068 0.000 0.790 314 S N -0.126 115.634 115.700 0.100 0.000 2.447 314 S HA -0.008 4.461 4.470 -0.001 0.000 0.233 314 S C 2.213 176.893 174.600 0.132 0.000 1.006 314 S CA 0.977 59.236 58.200 0.099 0.000 0.957 314 S CB -1.295 61.953 63.200 0.080 0.000 0.773 314 S HN 0.172 nan 8.310 nan 0.000 0.507 315 A N 1.670 124.588 122.820 0.163 0.000 2.015 315 A HA 0.075 4.394 4.320 -0.001 0.000 0.219 315 A C 2.173 179.998 177.584 0.401 0.000 1.163 315 A CA 1.409 53.596 52.037 0.249 0.000 0.646 315 A CB -0.501 18.644 19.000 0.242 0.000 0.806 315 A HN 0.442 nan 8.150 nan 0.000 0.448 316 K N 0.032 120.611 120.400 0.298 0.000 2.148 316 K HA -0.048 4.272 4.320 -0.001 0.000 0.204 316 K C 1.772 178.522 176.600 0.249 0.000 1.050 316 K CA 1.481 57.916 56.287 0.246 0.000 0.942 316 K CB -0.105 32.465 32.500 0.116 0.000 0.724 316 K HN 0.534 nan 8.250 nan 0.000 0.446 317 E N -0.122 120.209 120.200 0.218 0.000 2.023 317 E HA 0.051 4.400 4.350 -0.001 0.000 0.195 317 E C 0.153 176.914 176.600 0.268 0.000 0.964 317 E CA 0.495 57.008 56.400 0.189 0.000 0.845 317 E CB -0.451 29.316 29.700 0.112 0.000 0.813 317 E HN -0.041 nan 8.360 nan 0.000 0.476 318 S N 1.643 117.440 115.700 0.162 0.000 2.555 318 S HA 0.016 4.485 4.470 -0.001 0.000 0.293 318 S C -1.979 172.619 174.600 -0.003 0.000 1.248 318 S CA -1.106 57.147 58.200 0.088 0.000 1.096 318 S CB 0.348 63.572 63.200 0.040 0.000 0.881 318 S HN -0.047 nan 8.310 nan 0.000 0.498 319 P HA -0.002 nan 4.420 nan 0.000 0.225 319 P C 0.378 177.472 177.300 -0.343 0.000 1.148 319 P CA 0.710 63.418 63.100 -0.652 0.000 0.779 319 P CB 0.202 31.650 31.700 -0.421 0.000 0.780 320 D N -1.225 119.078 120.400 -0.161 0.000 2.213 320 D HA -0.085 4.554 4.640 -0.001 0.000 0.205 320 D C 1.887 178.115 176.300 -0.120 0.000 0.961 320 D CA 0.873 54.801 54.000 -0.119 0.000 0.853 320 D CB -0.114 40.641 40.800 -0.075 0.000 0.967 320 D HN -0.112 nan 8.370 nan 0.000 0.496 321 K N -0.289 120.064 120.400 -0.079 0.000 2.155 321 K HA -0.036 4.283 4.320 -0.001 0.000 0.203 321 K C 1.633 178.163 176.600 -0.116 0.000 1.052 321 K CA 0.640 56.876 56.287 -0.085 0.000 0.948 321 K CB -0.576 31.920 32.500 -0.006 0.000 0.728 321 K HN 0.095 nan 8.250 nan 0.000 0.448 322 F N 0.528 120.340 119.950 -0.231 0.000 2.186 322 F HA -0.025 4.501 4.527 -0.001 0.000 0.299 322 F C 1.571 177.207 175.800 -0.273 0.000 1.090 322 F CA 1.222 59.086 58.000 -0.227 0.000 1.307 322 F CB -0.018 38.777 39.000 -0.342 0.000 1.019 322 F HN -0.011 nan 8.300 nan 0.000 0.489 323 L N -0.191 120.897 121.223 -0.226 0.000 2.156 323 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 323 L C 2.446 179.083 176.870 -0.388 0.000 1.095 323 L CA 1.437 56.105 54.840 -0.287 0.000 0.770 323 L CB -0.531 41.419 42.059 -0.181 0.000 0.914 323 L HN 0.198 nan 8.230 nan 0.000 0.439 324 E N -0.330 119.614 120.200 -0.427 0.000 2.208 324 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 324 E C 2.099 178.019 176.600 -1.134 0.000 0.988 324 E CA 0.877 56.892 56.400 -0.641 0.000 0.828 324 E CB 0.325 29.708 29.700 -0.528 0.000 0.763 324 E HN 0.280 nan 8.360 nan 0.000 0.478 325 V N 0.247 119.619 119.914 -0.904 0.000 2.488 325 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 325 V C 2.258 177.968 176.094 -0.639 0.000 1.046 325 V CA 1.152 62.878 62.300 -0.956 0.000 1.053 325 V CB -0.223 31.285 31.823 -0.524 0.000 0.679 325 V HN 0.467 nan 8.190 nan 0.000 0.458 326 C N 0.256 119.198 119.300 -0.596 0.000 2.485 326 C HA -0.079 4.380 4.460 -0.001 0.000 0.283 326 C C 2.699 177.532 174.990 -0.261 0.000 1.478 326 C CA 1.358 60.117 59.018 -0.431 0.000 1.741 326 C CB -1.611 25.841 27.740 -0.479 0.000 1.675 326 C HN 0.640 nan 8.230 nan 0.000 0.573 327 T N -0.722 113.649 114.554 -0.304 0.000 2.814 327 T HA -0.112 4.237 4.350 -0.001 0.000 0.254 327 T C 1.651 176.482 174.700 0.218 0.000 1.037 327 T CA 0.913 62.963 62.100 -0.084 0.000 1.143 327 T CB -0.240 68.536 68.868 -0.153 0.000 0.866 327 T HN 0.710 nan 8.240 nan 0.000 0.431 328 W N 1.028 122.281 121.300 -0.078 0.000 2.308 328 W HA -0.169 4.490 4.660 -0.001 0.000 0.301 328 W C 2.475 178.960 176.519 -0.056 0.000 1.220 328 W CA 0.012 57.322 57.345 -0.057 0.000 1.240 328 W CB -0.597 28.833 29.460 -0.050 0.000 1.142 328 W HN 0.077 nan 8.180 nan 0.000 0.521 329 V N 0.794 120.807 119.914 0.166 0.000 2.548 329 V HA -0.220 3.899 4.120 -0.001 0.000 0.249 329 V C 1.733 177.850 176.094 0.038 0.000 1.055 329 V CA 2.205 64.543 62.300 0.064 0.000 1.065 329 V CB -0.495 31.320 31.823 -0.014 0.000 0.681 329 V HN 0.021 nan 8.190 nan 0.000 0.462 330 D N -0.334 120.086 120.400 0.033 0.000 2.097 330 D HA -0.203 4.436 4.640 -0.001 0.000 0.195 330 D C 2.211 178.532 176.300 0.034 0.000 0.989 330 D CA 1.694 55.705 54.000 0.018 0.000 0.827 330 D CB -0.236 40.571 40.800 0.013 0.000 0.966 330 D HN 0.590 nan 8.370 nan 0.000 0.456 331 Q N 0.238 120.079 119.800 0.067 0.000 2.061 331 Q HA -0.133 4.207 4.340 -0.001 0.000 0.204 331 Q C 2.551 178.564 176.000 0.022 0.000 0.984 331 Q CA 0.903 56.733 55.803 0.045 0.000 0.846 331 Q CB -0.098 28.671 28.738 0.051 0.000 0.902 331 Q HN 0.367 nan 8.270 nan 0.000 0.421 332 I N 0.558 121.148 120.570 0.032 0.000 2.163 332 I HA -0.291 3.878 4.170 -0.001 0.000 0.243 332 I C 2.445 178.568 176.117 0.010 0.000 1.085 332 I CA 1.054 62.365 61.300 0.019 0.000 1.347 332 I CB -0.477 37.543 38.000 0.034 0.000 1.044 332 I HN 0.171 nan 8.210 nan 0.000 0.408 333 A N 0.684 123.510 122.820 0.011 0.000 1.972 333 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 333 A C 2.512 180.094 177.584 -0.003 0.000 1.169 333 A CA 1.780 53.818 52.037 0.002 0.000 0.635 333 A CB -0.714 18.285 19.000 -0.001 0.000 0.810 333 A HN 0.456 nan 8.150 nan 0.000 0.446 334 A N -0.393 122.427 122.820 -0.001 0.000 1.969 334 A HA 0.037 4.356 4.320 -0.001 0.000 0.218 334 A C 2.100 179.678 177.584 -0.009 0.000 1.169 334 A CA 1.327 53.362 52.037 -0.005 0.000 0.635 334 A CB -0.474 18.525 19.000 -0.002 0.000 0.810 334 A HN 0.471 nan 8.150 nan 0.000 0.445 335 L N -0.283 120.934 121.223 -0.010 0.000 2.156 335 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 335 L C 0.716 177.577 176.870 -0.016 0.000 1.095 335 L CA 0.172 55.003 54.840 -0.015 0.000 0.770 335 L CB -0.522 41.527 42.059 -0.017 0.000 0.914 335 L HN 0.335 nan 8.230 nan 0.000 0.439 336 N N -0.050 118.642 118.700 -0.013 0.000 2.364 336 N HA 0.039 4.778 4.740 -0.001 0.000 0.264 336 N C -0.262 175.236 175.510 -0.020 0.000 1.263 336 N CA -0.164 52.876 53.050 -0.017 0.000 0.959 336 N CB 0.259 38.737 38.487 -0.015 0.000 1.204 336 N HN -0.078 nan 8.380 nan 0.000 0.550 337 D N -0.165 120.220 120.400 -0.024 0.000 2.896 337 D HA 0.013 4.652 4.640 -0.001 0.000 0.240 337 D C -0.168 176.120 176.300 -0.021 0.000 1.193 337 D CA 0.124 54.110 54.000 -0.024 0.000 0.983 337 D CB -0.412 40.370 40.800 -0.029 0.000 1.074 337 D HN 0.187 nan 8.370 nan 0.000 0.496 338 S N 1.165 116.854 115.700 -0.017 0.000 2.531 338 S HA 0.108 4.577 4.470 -0.001 0.000 0.279 338 S C 1.008 175.600 174.600 -0.013 0.000 1.305 338 S CA -0.131 58.060 58.200 -0.014 0.000 1.058 338 S CB 0.355 63.549 63.200 -0.011 0.000 0.899 338 S HN 0.416 nan 8.310 nan 0.000 0.493 339 K N 1.609 122.001 120.400 -0.013 0.000 2.608 339 K HA 0.128 4.448 4.320 -0.001 0.000 0.209 339 K C 0.409 177.004 176.600 -0.009 0.000 1.369 339 K CA 0.011 56.291 56.287 -0.011 0.000 1.029 339 K CB 0.098 32.590 32.500 -0.013 0.000 1.139 339 K HN 0.578 nan 8.250 nan 0.000 0.623 340 T N -1.595 112.954 114.554 -0.009 0.000 3.332 340 T HA 0.237 4.586 4.350 -0.001 0.000 0.304 340 T C 0.132 174.830 174.700 -0.004 0.000 0.971 340 T CA -0.558 61.539 62.100 -0.006 0.000 0.954 340 T CB 0.207 69.071 68.868 -0.006 0.000 1.175 340 T HN 0.127 nan 8.240 nan 0.000 0.519 341 R N 1.263 121.760 120.500 -0.005 0.000 2.643 341 R HA 0.350 4.689 4.340 -0.001 0.000 0.270 341 R C 0.506 176.804 176.300 -0.002 0.000 1.061 341 R CA 0.250 56.347 56.100 -0.004 0.000 1.107 341 R CB 0.462 30.757 30.300 -0.007 0.000 0.999 341 R HN 0.259 nan 8.270 nan 0.000 0.460 342 K N 0.425 120.825 120.400 0.000 0.000 2.603 342 K HA 0.112 4.432 4.320 -0.001 0.000 0.205 342 K C -0.572 176.030 176.600 0.004 0.000 1.500 342 K CA 0.125 56.415 56.287 0.004 0.000 1.059 342 K CB 1.273 33.779 32.500 0.010 0.000 1.416 342 K HN 0.473 nan 8.250 nan 0.000 0.562 343 T N 1.608 116.163 114.554 0.002 0.000 2.801 343 T HA 0.216 4.565 4.350 -0.001 0.000 0.306 343 T C -0.362 174.312 174.700 -0.043 0.000 1.020 343 T CA -0.087 62.009 62.100 -0.007 0.000 0.948 343 T CB 1.571 70.453 68.868 0.023 0.000 0.962 343 T HN -0.011 nan 8.240 nan 0.000 0.465 344 T N 0.713 115.231 114.554 -0.060 0.000 2.870 344 T HA 0.403 4.752 4.350 -0.001 0.000 0.277 344 T C 1.841 176.466 174.700 -0.125 0.000 1.000 344 T CA -0.118 61.935 62.100 -0.078 0.000 0.982 344 T CB 0.961 69.798 68.868 -0.052 0.000 1.249 344 T HN 0.456 nan 8.240 nan 0.000 0.589 345 S N 0.495 116.118 115.700 -0.129 0.000 2.402 345 S HA -0.115 4.355 4.470 -0.001 0.000 0.229 345 S C 1.787 176.312 174.600 -0.124 0.000 1.021 345 S CA 1.619 59.721 58.200 -0.165 0.000 0.974 345 S CB -0.655 62.447 63.200 -0.163 0.000 0.800 345 S HN 0.775 nan 8.310 nan 0.000 0.484 346 E N 2.236 122.385 120.200 -0.085 0.000 2.058 346 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 346 E C 2.156 178.725 176.600 -0.052 0.000 0.997 346 E CA 2.288 58.653 56.400 -0.058 0.000 0.801 346 E CB -1.276 28.401 29.700 -0.040 0.000 0.746 346 E HN 0.624 nan 8.360 nan 0.000 0.450 347 T N -1.219 113.302 114.554 -0.057 0.000 2.867 347 T HA -0.058 4.291 4.350 -0.001 0.000 0.268 347 T C 1.903 176.574 174.700 -0.050 0.000 1.057 347 T CA 1.402 63.483 62.100 -0.032 0.000 1.136 347 T CB -0.460 68.400 68.868 -0.014 0.000 0.874 347 T HN 0.052 nan 8.240 nan 0.000 0.466 348 V N 1.421 121.239 119.914 -0.160 0.000 2.568 348 V HA -0.036 4.083 4.120 -0.001 0.000 0.253 348 V C 2.505 178.580 176.094 -0.031 0.000 1.072 348 V CA 1.568 63.734 62.300 -0.223 0.000 1.084 348 V CB -0.813 30.847 31.823 -0.273 0.000 0.676 348 V HN 0.467 nan 8.190 nan 0.000 0.469 349 R N 0.196 120.674 120.500 -0.036 0.000 2.500 349 R HA 0.051 4.390 4.340 -0.001 0.000 0.212 349 R C 1.502 177.814 176.300 0.020 0.000 1.330 349 R CA 0.502 56.594 56.100 -0.013 0.000 1.262 349 R CB -0.391 29.893 30.300 -0.027 0.000 0.998 349 R HN 0.516 nan 8.270 nan 0.000 0.484 350 A N -0.084 122.772 122.820 0.061 0.000 2.337 350 A HA 0.040 4.359 4.320 -0.001 0.000 0.227 350 A C 1.271 178.908 177.584 0.088 0.000 1.259 350 A CA -0.068 52.017 52.037 0.079 0.000 0.870 350 A CB 0.456 19.527 19.000 0.117 0.000 0.927 350 A HN 0.243 nan 8.150 nan 0.000 0.497 351 V N 0.302 120.261 119.914 0.075 0.000 3.490 351 V HA 0.301 4.420 4.120 -0.001 0.000 0.315 351 V C -0.192 175.922 176.094 0.033 0.000 1.284 351 V CA 0.387 62.726 62.300 0.065 0.000 1.233 351 V CB -0.832 31.000 31.823 0.015 0.000 1.101 351 V HN 0.436 nan 8.190 nan 0.000 0.425 352 L N 1.659 122.900 121.223 0.031 0.000 2.298 352 L HA 0.671 5.010 4.340 -0.001 0.000 0.284 352 L C -0.634 176.251 176.870 0.025 0.000 1.013 352 L CA -0.332 54.520 54.840 0.019 0.000 0.824 352 L CB 1.356 43.421 42.059 0.010 0.000 1.221 352 L HN 0.206 nan 8.230 nan 0.000 0.418 353 D N 0.000 120.414 120.400 0.024 0.000 6.856 353 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 353 D CA 0.000 54.014 54.000 0.023 0.000 0.868 353 D CB 0.000 40.817 40.800 0.028 0.000 0.688 353 D HN 0.000 nan 8.370 nan 0.000 0.683