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 3bzt_1_A DATA FIRST_RESID 245 DATA SEQUENCE QSGSLANNIK KSTVIVKNAT HIAICLYYKL GETPLPLVIE TGKDAKALQI DATA SEQUENCE IKLAELYDIP VIEDIPLARS LYKNIHKGQY ITEDFFEPVA QLIRIAIDLD DATA SEQUENCE Y 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 245 Q HA 0.000 nan 4.340 nan 0.000 0.214 245 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 245 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 245 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 246 S N 0.502 116.198 115.700 -0.006 0.000 2.537 246 S HA 0.337 4.805 4.470 -0.002 0.000 0.286 246 S C 1.105 175.703 174.600 -0.002 0.000 1.299 246 S CA 1.225 59.423 58.200 -0.002 0.000 1.067 246 S CB 0.803 64.003 63.200 0.000 0.000 0.864 246 S HN 0.664 nan 8.310 nan 0.000 0.494 247 G N 2.174 110.976 108.800 0.002 0.000 2.238 247 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.217 247 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.217 247 G C 1.176 176.072 174.900 -0.007 0.000 0.996 247 G CA 0.537 45.639 45.100 0.005 0.000 0.632 247 G HN 0.934 nan 8.290 nan 0.000 0.503 248 S N 0.246 115.937 115.700 -0.015 0.000 2.368 248 S HA 0.001 4.469 4.470 -0.002 0.000 0.225 248 S C 2.281 176.864 174.600 -0.028 0.000 1.030 248 S CA 1.816 59.999 58.200 -0.029 0.000 0.999 248 S CB -0.261 62.921 63.200 -0.030 0.000 0.844 248 S HN 1.148 nan 8.310 nan 0.000 0.459 249 L N 2.388 123.606 121.223 -0.008 0.000 1.994 249 L HA 0.145 4.484 4.340 -0.002 0.000 0.208 249 L C 2.713 179.597 176.870 0.024 0.000 1.071 249 L CA 1.922 56.764 54.840 0.004 0.000 0.745 249 L CB -1.411 40.657 42.059 0.014 0.000 0.892 249 L HN 0.338 nan 8.230 nan 0.000 0.431 250 A N -0.434 122.417 122.820 0.052 0.000 1.902 250 A HA -0.211 4.107 4.320 -0.002 0.000 0.217 250 A C 2.082 179.664 177.584 -0.003 0.000 1.181 250 A CA 1.829 53.941 52.037 0.126 0.000 0.623 250 A CB -0.829 18.279 19.000 0.181 0.000 0.818 250 A HN 0.632 nan 8.150 nan 0.000 0.443 251 N N 0.643 119.306 118.700 -0.061 0.000 2.166 251 N HA -0.123 4.615 4.740 -0.002 0.000 0.186 251 N C 1.355 176.767 175.510 -0.163 0.000 1.019 251 N CA 1.294 54.260 53.050 -0.141 0.000 0.856 251 N CB -0.515 37.907 38.487 -0.108 0.000 0.993 251 N HN 0.460 nan 8.380 nan 0.000 0.426 252 N N 1.052 119.682 118.700 -0.117 0.000 2.142 252 N HA -0.043 4.695 4.740 -0.002 0.000 0.186 252 N C 1.664 177.114 175.510 -0.101 0.000 1.023 252 N CA 0.549 53.519 53.050 -0.134 0.000 0.852 252 N CB -0.208 38.222 38.487 -0.095 0.000 0.998 252 N HN 0.179 nan 8.380 nan 0.000 0.424 253 I N 1.460 122.009 120.570 -0.034 0.000 2.252 253 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 253 I C 2.241 178.345 176.117 -0.022 0.000 1.102 253 I CA 0.942 62.265 61.300 0.038 0.000 1.385 253 I CB -1.085 37.011 38.000 0.159 0.000 1.064 253 I HN 0.190 nan 8.210 nan 0.000 0.414 254 K N 1.967 122.209 120.400 -0.264 0.000 2.103 254 K HA -0.209 4.109 4.320 -0.002 0.000 0.207 254 K C 1.919 178.386 176.600 -0.223 0.000 1.048 254 K CA 1.744 57.706 56.287 -0.541 0.000 0.930 254 K CB 0.009 31.903 32.500 -1.009 0.000 0.716 254 K HN 0.446 nan 8.250 nan 0.000 0.444 255 K N 0.379 120.677 120.400 -0.170 0.000 2.404 255 K HA 0.044 4.362 4.320 -0.002 0.000 0.194 255 K C 0.252 176.891 176.600 0.065 0.000 1.023 255 K CA 0.146 56.386 56.287 -0.078 0.000 1.094 255 K CB 0.323 32.718 32.500 -0.174 0.000 0.841 255 K HN 0.043 nan 8.250 nan 0.000 0.523 256 S N 0.054 115.789 115.700 0.057 0.000 2.603 256 S HA 0.103 4.571 4.470 -0.002 0.000 0.268 256 S C 0.739 175.452 174.600 0.188 0.000 1.317 256 S CA -0.413 57.894 58.200 0.178 0.000 1.012 256 S CB 1.447 64.711 63.200 0.106 0.000 0.926 256 S HN 0.158 nan 8.310 nan 0.000 0.539 257 T N 0.349 115.027 114.554 0.207 0.000 2.901 257 T HA 0.252 4.601 4.350 -0.002 0.000 0.252 257 T C 0.475 175.238 174.700 0.103 0.000 1.035 257 T CA 0.704 62.888 62.100 0.140 0.000 1.142 257 T CB -0.070 68.876 68.868 0.130 0.000 0.869 257 T HN 0.704 nan 8.240 nan 0.000 0.442 258 V N 0.332 120.307 119.914 0.102 0.000 3.098 258 V HA 0.527 4.646 4.120 -0.002 0.000 0.294 258 V C -2.109 174.029 176.094 0.073 0.000 1.351 258 V CA -1.188 61.158 62.300 0.077 0.000 0.999 258 V CB 2.199 34.061 31.823 0.065 0.000 1.104 258 V HN 0.267 nan 8.190 nan 0.000 0.438 259 I N 5.138 125.745 120.570 0.061 0.000 2.433 259 I HA 0.609 4.777 4.170 -0.002 0.000 0.292 259 I C -0.583 175.561 176.117 0.045 0.000 1.001 259 I CA -0.916 60.416 61.300 0.054 0.000 1.119 259 I CB 2.093 40.123 38.000 0.051 0.000 1.289 259 I HN 0.381 nan 8.210 nan 0.000 0.438 260 V N 6.345 126.285 119.914 0.043 0.000 2.435 260 V HA 0.527 4.646 4.120 -0.002 0.000 0.290 260 V C -0.179 175.935 176.094 0.035 0.000 1.030 260 V CA -0.629 61.696 62.300 0.040 0.000 0.881 260 V CB 1.485 33.334 31.823 0.043 0.000 0.983 260 V HN 0.809 nan 8.190 nan 0.000 0.445 261 K N 2.648 123.066 120.400 0.031 0.000 2.482 261 K HA 0.527 4.845 4.320 -0.002 0.000 0.257 261 K C -1.012 175.603 176.600 0.025 0.000 0.969 261 K CA -0.857 55.443 56.287 0.021 0.000 0.842 261 K CB 2.469 34.979 32.500 0.017 0.000 1.359 261 K HN 0.574 nan 8.250 nan 0.000 0.441 262 N N 1.369 120.082 118.700 0.021 0.000 2.564 262 N HA 0.335 5.074 4.740 -0.002 0.000 0.248 262 N C -0.017 175.520 175.510 0.046 0.000 0.986 262 N CA 0.353 53.427 53.050 0.039 0.000 0.921 262 N CB 1.178 39.701 38.487 0.060 0.000 1.136 262 N HN 0.989 nan 8.380 nan 0.000 0.509 263 A N 2.716 125.556 122.820 0.033 0.000 5.391 263 A HA -0.319 4.000 4.320 -0.002 0.000 0.315 263 A C 0.989 178.590 177.584 0.029 0.000 1.874 263 A CA 1.790 53.844 52.037 0.029 0.000 0.714 263 A CB -2.066 16.951 19.000 0.028 0.000 1.335 263 A HN 0.893 nan 8.150 nan 0.000 0.382 264 T N -4.364 110.212 114.554 0.037 0.000 3.214 264 T HA 0.448 4.797 4.350 -0.002 0.000 0.264 264 T C 0.809 175.538 174.700 0.049 0.000 1.012 264 T CA 1.321 63.438 62.100 0.028 0.000 0.901 264 T CB 0.166 69.045 68.868 0.019 0.000 1.070 264 T HN 1.020 nan 8.240 nan 0.000 0.561 265 H N 1.203 120.239 119.070 -0.056 0.000 2.418 265 H HA 0.502 5.055 4.556 -0.005 0.000 0.300 265 H C 0.178 175.422 175.328 -0.140 0.000 1.041 265 H CA 0.205 56.201 56.048 -0.086 0.000 1.364 265 H CB 0.247 29.959 29.762 -0.084 0.000 1.439 265 H HN 0.418 nan 8.280 nan 0.000 0.540 266 I N 0.665 121.099 120.570 -0.227 0.000 2.619 266 I HA 0.559 4.727 4.170 -0.002 0.000 0.292 266 I C -1.145 174.902 176.117 -0.118 0.000 1.100 266 I CA -1.024 60.083 61.300 -0.321 0.000 1.043 266 I CB 2.337 40.132 38.000 -0.342 0.000 1.239 266 I HN 0.188 nan 8.210 nan 0.000 0.420 267 A N 7.105 129.882 122.820 -0.072 0.000 2.398 267 A HA 0.855 5.174 4.320 -0.002 0.000 0.301 267 A C -1.190 176.423 177.584 0.048 0.000 1.041 267 A CA -0.440 51.598 52.037 0.000 0.000 0.711 267 A CB 1.405 20.407 19.000 0.004 0.000 1.240 267 A HN 0.490 nan 8.150 nan 0.000 0.420 268 I N 1.478 122.080 120.570 0.054 0.000 2.418 268 I HA 0.305 4.474 4.170 -0.002 0.000 0.287 268 I C -0.642 175.503 176.117 0.048 0.000 1.008 268 I CA -0.505 60.831 61.300 0.061 0.000 1.104 268 I CB 0.937 38.966 38.000 0.049 0.000 1.264 268 I HN 0.592 nan 8.210 nan 0.000 0.438 269 C N 7.369 126.697 119.300 0.047 0.000 2.255 269 C HA 0.595 5.053 4.460 -0.002 0.000 0.326 269 C C 0.479 175.512 174.990 0.072 0.000 1.258 269 C CA -0.658 58.394 59.018 0.057 0.000 1.676 269 C CB 0.092 27.861 27.740 0.048 0.000 2.314 269 C HN 0.531 nan 8.230 nan 0.000 0.509 270 L N 3.363 124.643 121.223 0.095 0.000 2.322 270 L HA 0.522 4.861 4.340 -0.002 0.000 0.279 270 L C -0.566 176.434 176.870 0.217 0.000 1.036 270 L CA -0.526 54.391 54.840 0.128 0.000 0.807 270 L CB 1.056 43.171 42.059 0.093 0.000 1.226 270 L HN 0.669 nan 8.230 nan 0.000 0.433 271 Y N 3.219 123.572 120.300 0.088 0.000 2.361 271 Y HA 0.462 5.011 4.550 -0.002 0.000 0.337 271 Y C -1.653 174.370 175.900 0.205 0.000 0.965 271 Y CA -0.797 57.366 58.100 0.105 0.000 1.091 271 Y CB 1.505 39.999 38.460 0.057 0.000 1.182 271 Y HN 0.512 nan 8.280 nan 0.000 0.450 272 Y N 6.757 126.783 120.300 -0.456 0.000 2.361 272 Y HA 0.430 4.978 4.550 -0.003 0.000 0.328 272 Y C -1.593 173.991 175.900 -0.527 0.000 1.044 272 Y CA -0.906 56.942 58.100 -0.419 0.000 1.085 272 Y CB 1.163 39.526 38.460 -0.162 0.000 1.194 272 Y HN 0.634 nan 8.280 nan 0.000 0.438 273 K N 7.485 127.269 120.400 -1.027 0.000 2.507 273 K HA 0.352 4.670 4.320 -0.002 0.000 0.252 273 K C -1.360 174.821 176.600 -0.699 0.000 0.943 273 K CA -0.721 55.131 56.287 -0.724 0.000 0.808 273 K CB 1.135 33.339 32.500 -0.494 0.000 1.142 273 K HN 0.699 nan 8.250 nan 0.000 0.426 274 L N 3.646 124.525 121.223 -0.572 0.000 2.615 274 L HA -0.053 4.285 4.340 -0.002 0.000 0.284 274 L C 1.351 178.078 176.870 -0.240 0.000 1.237 274 L CA 2.550 57.161 54.840 -0.382 0.000 0.905 274 L CB -0.015 41.918 42.059 -0.210 0.000 1.149 274 L HN 1.196 nan 8.230 nan 0.000 0.499 275 G N 2.831 111.518 108.800 -0.188 0.000 2.205 275 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.261 275 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.261 275 G C 0.887 175.733 174.900 -0.090 0.000 0.980 275 G CA 0.650 45.684 45.100 -0.110 0.000 0.632 275 G HN 0.702 nan 8.290 nan 0.000 0.533 276 E N 0.021 120.146 120.200 -0.124 0.000 2.307 276 E HA 0.160 4.509 4.350 -0.002 0.000 0.192 276 E C 1.159 177.747 176.600 -0.019 0.000 0.967 276 E CA 0.800 57.170 56.400 -0.050 0.000 1.042 276 E CB 0.257 29.945 29.700 -0.020 0.000 1.126 276 E HN 0.542 nan 8.360 nan 0.000 0.484 277 T N 0.981 115.488 114.554 -0.078 0.000 2.749 277 T HA 0.273 4.621 4.350 -0.002 0.000 0.295 277 T C -1.828 172.869 174.700 -0.006 0.000 0.936 277 T CA -1.665 60.472 62.100 0.062 0.000 1.060 277 T CB 1.447 70.382 68.868 0.112 0.000 0.904 277 T HN 0.022 nan 8.240 nan 0.000 0.500 278 P HA 0.159 nan 4.420 nan 0.000 0.225 278 P C 0.031 177.284 177.300 -0.077 0.000 1.156 278 P CA 0.371 63.394 63.100 -0.127 0.000 0.787 278 P CB 0.367 31.910 31.700 -0.260 0.000 0.802 279 L N -1.625 119.549 121.223 -0.081 0.000 2.409 279 L HA 0.482 4.820 4.340 -0.002 0.000 0.255 279 L C -2.757 174.284 176.870 0.284 0.000 1.027 279 L CA -2.958 51.874 54.840 -0.014 0.000 0.834 279 L CB 2.574 44.558 42.059 -0.125 0.000 1.426 279 L HN -0.433 nan 8.230 nan 0.000 0.411 280 P HA 0.073 nan 4.420 nan 0.000 0.265 280 P C -1.212 176.274 177.300 0.310 0.000 1.193 280 P CA -0.019 63.199 63.100 0.195 0.000 0.765 280 P CB 0.488 32.180 31.700 -0.013 0.000 0.823 281 L N 4.954 126.349 121.223 0.288 0.000 2.346 281 L HA 0.371 4.709 4.340 -0.002 0.000 0.276 281 L C -0.895 176.038 176.870 0.105 0.000 1.006 281 L CA -0.619 54.324 54.840 0.172 0.000 0.817 281 L CB 1.964 44.118 42.059 0.159 0.000 1.272 281 L HN 0.022 nan 8.230 nan 0.000 0.421 282 V N 6.826 126.750 119.914 0.017 0.000 2.387 282 V HA 0.092 4.210 4.120 -0.002 0.000 0.260 282 V C 1.304 177.392 176.094 -0.010 0.000 1.054 282 V CA 0.357 62.658 62.300 0.003 0.000 0.967 282 V CB 0.383 32.182 31.823 -0.039 0.000 1.036 282 V HN 0.820 nan 8.190 nan 0.000 0.481 283 I N 1.227 121.807 120.570 0.016 0.000 3.645 283 I HA 0.486 4.654 4.170 -0.002 0.000 0.300 283 I C 0.625 176.723 176.117 -0.032 0.000 1.260 283 I CA 0.464 61.750 61.300 -0.023 0.000 1.365 283 I CB 0.485 38.451 38.000 -0.057 0.000 1.077 283 I HN 0.553 nan 8.210 nan 0.000 0.439 284 E N 1.193 121.388 120.200 -0.009 0.000 2.375 284 E HA 0.485 4.833 4.350 -0.002 0.000 0.280 284 E C -0.942 175.669 176.600 0.018 0.000 0.972 284 E CA -0.450 55.948 56.400 -0.004 0.000 0.782 284 E CB 1.815 31.514 29.700 -0.001 0.000 1.229 284 E HN 0.320 nan 8.360 nan 0.000 0.439 285 T N -0.134 114.436 114.554 0.028 0.000 2.906 285 T HA 0.935 5.284 4.350 -0.002 0.000 0.295 285 T C -0.149 174.610 174.700 0.100 0.000 1.075 285 T CA -0.549 61.603 62.100 0.087 0.000 1.005 285 T CB 1.786 70.714 68.868 0.100 0.000 1.136 285 T HN 0.635 nan 8.240 nan 0.000 0.498 286 G N 0.674 109.545 108.800 0.117 0.000 2.746 286 G HA2 0.594 4.552 3.960 -0.002 0.000 0.297 286 G HA3 0.594 4.552 3.960 -0.002 0.000 0.297 286 G C -1.787 173.079 174.900 -0.057 0.000 1.426 286 G CA -0.922 44.205 45.100 0.045 0.000 0.989 286 G HN 0.832 nan 8.290 nan 0.000 0.520 287 K N 1.598 121.937 120.400 -0.101 0.000 2.259 287 K HA 0.506 4.824 4.320 -0.002 0.000 0.252 287 K C -0.008 176.501 176.600 -0.151 0.000 0.936 287 K CA -0.442 55.678 56.287 -0.279 0.000 0.810 287 K CB 1.357 33.667 32.500 -0.317 0.000 1.143 287 K HN 0.568 nan 8.250 nan 0.000 0.427 288 D N 1.270 121.581 120.400 -0.149 0.000 3.996 288 D HA -0.362 4.277 4.640 -0.002 0.000 0.140 288 D C 1.104 177.393 176.300 -0.019 0.000 0.829 288 D CA 2.173 56.158 54.000 -0.025 0.000 1.111 288 D CB -1.286 39.521 40.800 0.011 0.000 0.516 288 D HN 0.635 nan 8.370 nan 0.000 0.517 289 A N 0.743 123.558 122.820 -0.008 0.000 1.917 289 A HA -0.267 4.052 4.320 -0.002 0.000 0.219 289 A C 2.066 179.644 177.584 -0.009 0.000 1.182 289 A CA 3.225 55.258 52.037 -0.006 0.000 0.633 289 A CB -0.567 18.431 19.000 -0.002 0.000 0.819 289 A HN 0.480 nan 8.150 nan 0.000 0.448 290 K N -0.575 119.817 120.400 -0.013 0.000 2.097 290 K HA -0.021 4.297 4.320 -0.002 0.000 0.205 290 K C 2.160 178.753 176.600 -0.012 0.000 1.050 290 K CA 1.023 57.305 56.287 -0.008 0.000 0.938 290 K CB -0.304 32.195 32.500 -0.001 0.000 0.718 290 K HN 0.389 nan 8.250 nan 0.000 0.442 291 A N 1.350 124.151 122.820 -0.031 0.000 1.877 291 A HA -0.175 4.143 4.320 -0.002 0.000 0.216 291 A C 2.019 179.594 177.584 -0.014 0.000 1.186 291 A CA 1.358 53.375 52.037 -0.034 0.000 0.620 291 A CB -0.639 18.316 19.000 -0.075 0.000 0.822 291 A HN 0.373 nan 8.150 nan 0.000 0.443 292 L N -0.162 121.054 121.223 -0.012 0.000 2.042 292 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 292 L C 2.527 179.393 176.870 -0.006 0.000 1.076 292 L CA 2.682 57.519 54.840 -0.006 0.000 0.749 292 L CB -0.790 41.266 42.059 -0.005 0.000 0.893 292 L HN 0.617 nan 8.230 nan 0.000 0.432 293 Q N -0.631 119.167 119.800 -0.005 0.000 2.084 293 Q HA -0.215 4.123 4.340 -0.002 0.000 0.202 293 Q C 2.281 178.283 176.000 0.004 0.000 0.978 293 Q CA 2.185 57.986 55.803 -0.003 0.000 0.844 293 Q CB -0.193 28.546 28.738 0.001 0.000 0.898 293 Q HN 0.655 nan 8.270 nan 0.000 0.426 294 I N 0.315 120.891 120.570 0.011 0.000 2.163 294 I HA -0.315 3.853 4.170 -0.002 0.000 0.243 294 I C 2.132 178.261 176.117 0.021 0.000 1.085 294 I CA 1.105 62.419 61.300 0.024 0.000 1.347 294 I CB -0.226 37.789 38.000 0.025 0.000 1.044 294 I HN 0.279 nan 8.210 nan 0.000 0.408 295 I N 0.555 121.131 120.570 0.009 0.000 2.226 295 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 295 I C 2.473 178.586 176.117 -0.008 0.000 1.100 295 I CA 1.480 62.784 61.300 0.006 0.000 1.374 295 I CB -0.353 37.649 38.000 0.003 0.000 1.057 295 I HN 0.131 nan 8.210 nan 0.000 0.413 296 K N 0.613 121.001 120.400 -0.019 0.000 2.057 296 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 296 K C 2.105 178.659 176.600 -0.077 0.000 1.050 296 K CA 1.265 57.526 56.287 -0.043 0.000 0.935 296 K CB -0.185 32.291 32.500 -0.041 0.000 0.715 296 K HN 0.266 nan 8.250 nan 0.000 0.439 297 L N 0.423 121.611 121.223 -0.058 0.000 2.093 297 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 297 L C 2.549 179.386 176.870 -0.054 0.000 1.085 297 L CA 0.934 55.716 54.840 -0.097 0.000 0.755 297 L CB -0.535 41.553 42.059 0.049 0.000 0.904 297 L HN 0.197 nan 8.230 nan 0.000 0.435 298 A N 0.231 123.067 122.820 0.026 0.000 1.908 298 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 298 A C 2.159 179.753 177.584 0.017 0.000 1.181 298 A CA 1.829 53.903 52.037 0.061 0.000 0.627 298 A CB -0.444 18.587 19.000 0.052 0.000 0.818 298 A HN 0.475 nan 8.150 nan 0.000 0.445 299 E N -0.706 119.477 120.200 -0.029 0.000 2.051 299 E HA -0.204 4.144 4.350 -0.002 0.000 0.192 299 E C 1.941 178.490 176.600 -0.086 0.000 0.991 299 E CA 1.248 57.623 56.400 -0.042 0.000 0.799 299 E CB -0.328 29.344 29.700 -0.048 0.000 0.748 299 E HN 0.491 nan 8.360 nan 0.000 0.449 300 L N 0.099 121.204 121.223 -0.197 0.000 2.079 300 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 300 L C 1.438 178.138 176.870 -0.285 0.000 1.081 300 L CA 1.797 56.437 54.840 -0.334 0.000 0.752 300 L CB -0.267 41.427 42.059 -0.608 0.000 0.896 300 L HN 0.177 nan 8.230 nan 0.000 0.433 301 Y N -1.263 119.039 120.300 0.005 0.000 2.485 301 Y HA 0.185 4.734 4.550 -0.002 0.000 0.260 301 Y C 0.597 176.503 175.900 0.010 0.000 1.173 301 Y CA -0.272 57.832 58.100 0.007 0.000 1.252 301 Y CB 0.157 38.622 38.460 0.007 0.000 1.123 301 Y HN 0.140 nan 8.280 nan 0.000 0.524 302 D N 1.372 121.838 120.400 0.109 0.000 2.697 302 D HA -0.181 4.457 4.640 -0.002 0.000 0.238 302 D C -0.888 175.462 176.300 0.084 0.000 1.152 302 D CA 0.417 54.461 54.000 0.073 0.000 0.666 302 D CB -0.898 39.938 40.800 0.059 0.000 1.037 302 D HN 0.095 nan 8.370 nan 0.000 0.423 303 I N 0.788 121.416 120.570 0.097 0.000 2.342 303 I HA 0.303 4.471 4.170 -0.002 0.000 0.291 303 I C -1.722 174.432 176.117 0.062 0.000 1.010 303 I CA -2.175 59.178 61.300 0.087 0.000 1.308 303 I CB 0.630 38.694 38.000 0.107 0.000 1.400 303 I HN -0.076 nan 8.210 nan 0.000 0.488 304 P HA 0.082 nan 4.420 nan 0.000 0.265 304 P C -0.571 176.754 177.300 0.042 0.000 1.193 304 P CA 0.112 63.236 63.100 0.041 0.000 0.765 304 P CB 0.613 32.336 31.700 0.038 0.000 0.823 305 V N 5.704 125.639 119.914 0.034 0.000 2.487 305 V HA 0.422 4.541 4.120 -0.002 0.000 0.298 305 V C 0.179 176.291 176.094 0.029 0.000 1.028 305 V CA -0.401 61.918 62.300 0.033 0.000 0.860 305 V CB 1.549 33.388 31.823 0.027 0.000 0.991 305 V HN 0.378 nan 8.190 nan 0.000 0.427 306 I N 3.496 124.085 120.570 0.031 0.000 2.406 306 I HA 0.426 4.594 4.170 -0.002 0.000 0.290 306 I C 0.045 176.180 176.117 0.030 0.000 0.999 306 I CA -0.472 60.846 61.300 0.030 0.000 1.124 306 I CB 2.074 40.094 38.000 0.033 0.000 1.289 306 I HN 0.641 nan 8.210 nan 0.000 0.441 307 E N 5.846 126.062 120.200 0.027 0.000 2.194 307 E HA 0.140 4.489 4.350 -0.002 0.000 0.284 307 E C -1.207 175.412 176.600 0.031 0.000 1.035 307 E CA -0.172 56.244 56.400 0.027 0.000 0.836 307 E CB 0.805 30.519 29.700 0.022 0.000 1.070 307 E HN 0.441 nan 8.360 nan 0.000 0.401 308 D N 5.496 125.919 120.400 0.037 0.000 2.319 308 D HA 0.130 4.769 4.640 -0.002 0.000 0.237 308 D C 0.589 176.919 176.300 0.049 0.000 1.353 308 D CA -0.361 53.664 54.000 0.043 0.000 0.992 308 D CB 0.667 41.498 40.800 0.051 0.000 1.368 308 D HN 0.525 nan 8.370 nan 0.000 0.564 309 I N 3.270 123.866 120.570 0.044 0.000 2.202 309 I HA -0.064 4.104 4.170 -0.002 0.000 0.242 309 I C -0.808 175.345 176.117 0.061 0.000 1.091 309 I CA 0.593 61.922 61.300 0.048 0.000 1.368 309 I CB -0.764 37.258 38.000 0.037 0.000 1.058 309 I HN 0.319 nan 8.210 nan 0.000 0.410 310 P HA -0.176 nan 4.420 nan 0.000 0.217 310 P C 1.808 179.171 177.300 0.106 0.000 1.150 310 P CA 1.152 64.296 63.100 0.073 0.000 0.832 310 P CB 0.047 31.782 31.700 0.057 0.000 0.787 311 L N -0.302 120.985 121.223 0.108 0.000 2.056 311 L HA -0.021 4.318 4.340 -0.002 0.000 0.207 311 L C 2.247 179.195 176.870 0.130 0.000 1.078 311 L CA 1.933 56.863 54.840 0.150 0.000 0.749 311 L CB -1.574 40.564 42.059 0.132 0.000 0.901 311 L HN -0.127 nan 8.230 nan 0.000 0.433 312 A N -0.411 122.463 122.820 0.091 0.000 1.902 312 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 312 A C 2.434 180.080 177.584 0.103 0.000 1.181 312 A CA 1.735 53.818 52.037 0.076 0.000 0.623 312 A CB -0.563 18.468 19.000 0.051 0.000 0.818 312 A HN 0.476 nan 8.150 nan 0.000 0.443 313 R N 0.112 120.676 120.500 0.106 0.000 2.083 313 R HA -0.147 4.192 4.340 -0.002 0.000 0.237 313 R C 2.654 179.059 176.300 0.176 0.000 1.137 313 R CA 1.973 58.150 56.100 0.129 0.000 0.951 313 R CB -0.473 29.893 30.300 0.110 0.000 0.851 313 R HN 0.740 nan 8.270 nan 0.000 0.434 314 S N 0.779 116.591 115.700 0.187 0.000 2.387 314 S HA -0.050 4.418 4.470 -0.002 0.000 0.226 314 S C 2.135 176.854 174.600 0.198 0.000 1.026 314 S CA 0.642 58.995 58.200 0.255 0.000 0.972 314 S CB -0.422 62.982 63.200 0.340 0.000 0.814 314 S HN 0.182 nan 8.310 nan 0.000 0.477 315 L N -0.273 120.965 121.223 0.025 0.000 2.046 315 L HA -0.083 4.255 4.340 -0.002 0.000 0.208 315 L C 2.621 179.449 176.870 -0.069 0.000 1.077 315 L CA 1.892 56.572 54.840 -0.268 0.000 0.747 315 L CB -0.646 41.269 42.059 -0.239 0.000 0.896 315 L HN 0.305 nan 8.230 nan 0.000 0.432 316 Y N 0.841 121.113 120.300 -0.047 0.000 2.165 316 Y HA -0.339 4.211 4.550 0.000 0.000 0.286 316 Y C 2.731 178.652 175.900 0.036 0.000 1.155 316 Y CA 2.056 60.147 58.100 -0.015 0.000 1.164 316 Y CB 0.011 38.459 38.460 -0.020 0.000 0.978 316 Y HN 0.040 nan 8.280 nan 0.000 0.513 317 K N -0.343 120.152 120.400 0.158 0.000 2.103 317 K HA -0.129 4.190 4.320 -0.002 0.000 0.204 317 K C 1.571 178.229 176.600 0.097 0.000 1.052 317 K CA 1.669 58.034 56.287 0.130 0.000 0.945 317 K CB -0.062 32.538 32.500 0.167 0.000 0.722 317 K HN 0.327 nan 8.250 nan 0.000 0.443 318 N N -0.168 118.568 118.700 0.060 0.000 2.432 318 N HA 0.037 4.776 4.740 -0.002 0.000 0.174 318 N C -0.244 175.190 175.510 -0.127 0.000 1.037 318 N CA 0.434 53.498 53.050 0.023 0.000 0.892 318 N CB 0.790 39.388 38.487 0.185 0.000 1.049 318 N HN 0.086 nan 8.380 nan 0.000 0.442 319 I N 2.304 122.784 120.570 -0.150 0.000 2.390 319 I HA 0.218 4.386 4.170 -0.002 0.000 0.283 319 I C 0.164 176.236 176.117 -0.075 0.000 1.016 319 I CA -0.603 60.589 61.300 -0.179 0.000 1.151 319 I CB 0.165 38.020 38.000 -0.242 0.000 1.293 319 I HN -0.043 nan 8.210 nan 0.000 0.458 320 H N 3.644 122.628 119.070 -0.144 0.000 2.603 320 H HA 0.182 4.737 4.556 -0.002 0.000 0.370 320 H C 0.445 175.689 175.328 -0.140 0.000 1.225 320 H CA -0.783 55.166 56.048 -0.165 0.000 1.410 320 H CB 1.470 31.154 29.762 -0.129 0.000 1.495 320 H HN 0.386 nan 8.280 nan 0.000 0.602 321 K N 0.882 121.275 120.400 -0.011 0.000 2.511 321 K HA -0.041 4.278 4.320 -0.002 0.000 0.280 321 K C 0.790 177.364 176.600 -0.044 0.000 1.008 321 K CA 0.995 57.257 56.287 -0.041 0.000 1.050 321 K CB -0.095 32.374 32.500 -0.052 0.000 0.889 321 K HN 0.960 nan 8.250 nan 0.000 0.484 322 G N 2.566 111.320 108.800 -0.076 0.000 2.176 322 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.253 322 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.253 322 G C -0.274 174.510 174.900 -0.193 0.000 0.979 322 G CA 0.205 45.232 45.100 -0.120 0.000 0.641 322 G HN 0.637 nan 8.290 nan 0.000 0.530 323 Q N -0.643 119.061 119.800 -0.159 0.000 2.274 323 Q HA 0.601 4.940 4.340 -0.002 0.000 0.260 323 Q C -0.401 175.493 176.000 -0.176 0.000 0.974 323 Q CA -0.887 54.815 55.803 -0.169 0.000 0.876 323 Q CB 1.275 29.961 28.738 -0.087 0.000 1.297 323 Q HN 0.409 nan 8.270 nan 0.000 0.446 324 Y N 1.346 121.673 120.300 0.045 0.000 2.397 324 Y HA 0.103 4.652 4.550 -0.002 0.000 0.335 324 Y C 1.015 176.962 175.900 0.078 0.000 1.213 324 Y CA -0.745 57.400 58.100 0.075 0.000 1.391 324 Y CB 0.393 38.911 38.460 0.097 0.000 1.293 324 Y HN 0.504 nan 8.280 nan 0.000 0.557 325 I N 0.145 120.888 120.570 0.288 0.000 2.892 325 I HA 0.208 4.377 4.170 -0.002 0.000 0.287 325 I C 0.384 176.724 176.117 0.372 0.000 1.205 325 I CA -0.490 60.957 61.300 0.245 0.000 1.409 325 I CB 0.561 38.709 38.000 0.247 0.000 1.367 325 I HN 0.604 nan 8.210 nan 0.000 0.597 326 T N 0.524 115.258 114.554 0.300 0.000 2.923 326 T HA 0.302 4.650 4.350 -0.002 0.000 0.281 326 T C 0.919 175.335 174.700 -0.474 0.000 0.995 326 T CA -0.106 62.037 62.100 0.072 0.000 0.985 326 T CB 1.485 70.400 68.868 0.078 0.000 1.114 326 T HN 0.842 nan 8.240 nan 0.000 0.548 327 E N 0.382 120.034 120.200 -0.912 0.000 2.130 327 E HA -0.256 4.093 4.350 -0.002 0.000 0.196 327 E C 0.942 177.024 176.600 -0.864 0.000 0.998 327 E CA 1.604 57.087 56.400 -1.528 0.000 0.806 327 E CB -0.488 28.768 29.700 -0.741 0.000 0.738 327 E HN 0.592 nan 8.360 nan 0.000 0.459 328 D N 0.160 120.210 120.400 -0.583 0.000 2.263 328 D HA -0.120 4.519 4.640 -0.002 0.000 0.208 328 D C 1.194 177.133 176.300 -0.601 0.000 0.971 328 D CA 0.919 54.562 54.000 -0.595 0.000 0.867 328 D CB -0.179 40.164 40.800 -0.761 0.000 0.929 328 D HN 0.351 nan 8.370 nan 0.000 0.492 329 F N -1.089 118.764 119.950 -0.162 0.000 2.749 329 F HA 0.237 4.763 4.527 -0.002 0.000 0.300 329 F C 1.835 177.702 175.800 0.112 0.000 1.103 329 F CA -0.330 57.662 58.000 -0.013 0.000 1.342 329 F CB -0.215 38.798 39.000 0.022 0.000 1.098 329 F HN -0.113 nan 8.300 nan 0.000 0.586 330 F N 1.181 121.188 119.950 0.095 0.000 2.095 330 F HA -0.243 4.282 4.527 -0.003 0.000 0.298 330 F C 2.245 178.049 175.800 0.007 0.000 1.104 330 F CA 1.223 59.243 58.000 0.033 0.000 1.232 330 F CB -0.257 38.740 39.000 -0.004 0.000 0.987 330 F HN 0.048 nan 8.300 nan 0.000 0.475 331 E N 0.039 120.363 120.200 0.206 0.000 2.051 331 E HA -0.137 4.211 4.350 -0.002 0.000 0.189 331 E C -0.686 175.965 176.600 0.085 0.000 0.979 331 E CA 0.746 57.209 56.400 0.105 0.000 0.803 331 E CB -1.319 28.420 29.700 0.066 0.000 0.761 331 E HN 0.300 nan 8.360 nan 0.000 0.451 332 P HA -0.147 nan 4.420 nan 0.000 0.215 332 P C 1.564 178.926 177.300 0.103 0.000 1.153 332 P CA 1.037 64.196 63.100 0.098 0.000 0.853 332 P CB 0.049 31.828 31.700 0.131 0.000 0.788 333 V N -0.068 119.925 119.914 0.132 0.000 2.453 333 V HA -0.191 3.927 4.120 -0.002 0.000 0.247 333 V C 2.480 178.590 176.094 0.027 0.000 1.048 333 V CA 1.970 64.323 62.300 0.088 0.000 1.049 333 V CB -1.699 30.188 31.823 0.107 0.000 0.672 333 V HN 0.090 nan 8.190 nan 0.000 0.457 334 A N -0.698 122.130 122.820 0.013 0.000 1.908 334 A HA -0.260 4.058 4.320 -0.002 0.000 0.218 334 A C 2.176 179.758 177.584 -0.003 0.000 1.181 334 A CA 1.634 53.652 52.037 -0.032 0.000 0.627 334 A CB -0.445 18.534 19.000 -0.034 0.000 0.818 334 A HN 0.501 nan 8.150 nan 0.000 0.445 335 Q N -0.274 119.538 119.800 0.020 0.000 2.124 335 Q HA -0.074 4.265 4.340 -0.002 0.000 0.202 335 Q C 2.146 178.161 176.000 0.025 0.000 0.977 335 Q CA 1.206 57.023 55.803 0.023 0.000 0.850 335 Q CB -0.502 28.254 28.738 0.029 0.000 0.901 335 Q HN 0.755 nan 8.270 nan 0.000 0.429 336 L N -0.294 120.948 121.223 0.031 0.000 2.056 336 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 336 L C 2.358 179.246 176.870 0.031 0.000 1.078 336 L CA 0.821 55.682 54.840 0.034 0.000 0.749 336 L CB -0.445 41.639 42.059 0.043 0.000 0.901 336 L HN 0.147 nan 8.230 nan 0.000 0.433 337 I N -0.509 120.074 120.570 0.022 0.000 2.226 337 I HA -0.277 3.891 4.170 -0.002 0.000 0.245 337 I C 2.779 178.915 176.117 0.031 0.000 1.100 337 I CA 1.218 62.535 61.300 0.028 0.000 1.374 337 I CB -0.304 37.698 38.000 0.004 0.000 1.057 337 I HN 0.193 nan 8.210 nan 0.000 0.413 338 R N 0.565 121.077 120.500 0.021 0.000 2.096 338 R HA -0.127 4.211 4.340 -0.002 0.000 0.235 338 R C 2.309 178.622 176.300 0.023 0.000 1.127 338 R CA 1.402 57.516 56.100 0.022 0.000 0.968 338 R CB -0.342 29.968 30.300 0.017 0.000 0.861 338 R HN 0.354 nan 8.270 nan 0.000 0.440 339 I N 0.168 120.752 120.570 0.022 0.000 2.394 339 I HA -0.209 3.960 4.170 -0.002 0.000 0.251 339 I C 2.351 178.480 176.117 0.020 0.000 1.136 339 I CA 1.130 62.442 61.300 0.020 0.000 1.425 339 I CB -0.115 37.898 38.000 0.021 0.000 1.079 339 I HN 0.175 nan 8.210 nan 0.000 0.425 340 A N 0.917 123.753 122.820 0.028 0.000 2.030 340 A HA 0.169 4.488 4.320 -0.002 0.000 0.215 340 A C 1.343 178.945 177.584 0.031 0.000 1.164 340 A CA -0.163 51.893 52.037 0.032 0.000 0.697 340 A CB -0.399 18.628 19.000 0.044 0.000 0.827 340 A HN 0.390 nan 8.150 nan 0.000 0.457 341 I N -1.193 119.397 120.570 0.033 0.000 2.710 341 I HA 0.169 4.338 4.170 -0.002 0.000 0.286 341 I C -0.845 175.282 176.117 0.016 0.000 1.181 341 I CA -0.215 61.105 61.300 0.033 0.000 1.430 341 I CB 0.266 38.290 38.000 0.040 0.000 1.367 341 I HN -0.006 nan 8.210 nan 0.000 0.577 342 D N 5.807 126.217 120.400 0.015 0.000 2.312 342 D HA 0.231 4.870 4.640 -0.002 0.000 0.252 342 D C 0.825 177.128 176.300 0.004 0.000 1.150 342 D CA -0.241 53.758 54.000 -0.002 0.000 0.870 342 D CB 1.509 42.312 40.800 0.006 0.000 1.153 342 D HN 0.619 nan 8.370 nan 0.000 0.457 343 L N 2.309 123.518 121.223 -0.023 0.000 2.554 343 L HA -0.012 4.327 4.340 -0.002 0.000 0.226 343 L C 0.318 177.238 176.870 0.082 0.000 1.137 343 L CA 0.070 54.928 54.840 0.031 0.000 0.863 343 L CB -0.141 41.928 42.059 0.018 0.000 0.985 343 L HN 0.407 nan 8.230 nan 0.000 0.451 344 D N -0.742 119.668 120.400 0.016 0.000 2.945 344 D HA -0.231 4.408 4.640 -0.002 0.000 0.225 344 D C -0.337 176.044 176.300 0.135 0.000 1.158 344 D CA 1.307 55.340 54.000 0.056 0.000 0.805 344 D CB -1.386 39.454 40.800 0.066 0.000 1.098 344 D HN 0.584 nan 8.370 nan 0.000 0.426 345 Y N 0.000 120.306 120.300 0.010 0.000 2.660 345 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 345 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 345 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 345 Y HN 0.000 nan 8.280 nan 0.000 0.758