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 3oz1_1_B DATA FIRST_RESID 253 DATA SEQUENCE FSISNLSMQT HAARMRTFMY WPSSVPVQPE QLASAGFYYV GRNDDVKCFC DATA SEQUENCE CDGGLRCWES GDDPWVEHAK WFPRCEFLIR MKGQEFVDEI QGRYPHLLEQ DATA SEQUENCE LLST 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 253 F HA 0.000 nan 4.527 nan 0.000 0.279 253 F C 0.000 175.812 175.800 0.019 0.000 0.967 253 F CA 0.000 58.014 58.000 0.023 0.000 1.383 253 F CB 0.000 39.019 39.000 0.031 0.000 1.145 254 S N 1.352 116.955 115.700 -0.163 0.000 2.420 254 S HA -0.080 4.390 4.470 0.001 0.000 0.237 254 S C 0.888 175.580 174.600 0.153 0.000 1.023 254 S CA 0.974 59.157 58.200 -0.029 0.000 0.991 254 S CB -0.521 62.606 63.200 -0.122 0.000 0.792 254 S HN 0.306 nan 8.310 nan 0.000 0.488 255 I N 1.177 121.966 120.570 0.364 0.000 2.575 255 I HA 0.084 4.255 4.170 0.001 0.000 0.285 255 I C 1.076 177.261 176.117 0.113 0.000 1.085 255 I CA -0.128 61.284 61.300 0.188 0.000 1.403 255 I CB 1.433 39.566 38.000 0.222 0.000 1.409 255 I HN 0.073 nan 8.210 nan 0.000 0.557 256 S N 3.126 118.850 115.700 0.040 0.000 2.468 256 S HA 0.046 4.516 4.470 0.001 0.000 0.226 256 S C 0.656 175.294 174.600 0.064 0.000 1.051 256 S CA 0.410 58.638 58.200 0.047 0.000 0.943 256 S CB 0.020 63.233 63.200 0.022 0.000 0.810 256 S HN 0.662 nan 8.310 nan 0.000 0.509 257 N N 1.167 119.921 118.700 0.089 0.000 2.716 257 N HA 0.302 5.043 4.740 0.001 0.000 0.253 257 N C 0.323 175.867 175.510 0.058 0.000 1.170 257 N CA -0.097 52.986 53.050 0.054 0.000 0.807 257 N CB 0.271 38.780 38.487 0.036 0.000 1.183 257 N HN 0.098 nan 8.380 nan 0.000 0.524 258 L N 0.755 121.991 121.223 0.022 0.000 2.129 258 L HA -0.209 4.132 4.340 0.001 0.000 0.212 258 L C 2.211 179.034 176.870 -0.078 0.000 1.087 258 L CA 1.590 56.421 54.840 -0.014 0.000 0.757 258 L CB -0.323 41.712 42.059 -0.041 0.000 0.896 258 L HN 0.517 nan 8.230 nan 0.000 0.434 259 S N -1.103 114.531 115.700 -0.109 0.000 2.402 259 S HA -0.100 4.370 4.470 0.001 0.000 0.229 259 S C 1.682 176.149 174.600 -0.221 0.000 1.021 259 S CA 0.770 58.877 58.200 -0.154 0.000 0.974 259 S CB -0.128 62.978 63.200 -0.156 0.000 0.800 259 S HN 0.293 nan 8.310 nan 0.000 0.484 260 M N 1.353 120.789 119.600 -0.273 0.000 2.493 260 M HA 0.283 4.764 4.480 0.001 0.000 0.244 260 M C 1.838 177.833 176.300 -0.509 0.000 1.182 260 M CA 0.029 55.108 55.300 -0.369 0.000 0.981 260 M CB -0.702 31.539 32.600 -0.598 0.000 1.551 260 M HN 0.528 nan 8.290 nan 0.000 0.476 261 Q N 0.470 119.968 119.800 -0.504 0.000 2.077 261 Q HA -0.118 4.223 4.340 0.001 0.000 0.206 261 Q C 0.759 176.269 176.000 -0.816 0.000 0.989 261 Q CA 1.384 56.705 55.803 -0.804 0.000 0.853 261 Q CB 0.218 28.774 28.738 -0.304 0.000 0.907 261 Q HN 0.387 nan 8.270 nan 0.000 0.418 262 T N -1.169 113.125 114.554 -0.433 0.000 2.909 262 T HA -0.013 4.338 4.350 0.001 0.000 0.289 262 T C 0.894 175.473 174.700 -0.202 0.000 1.005 262 T CA -0.556 61.392 62.100 -0.253 0.000 1.084 262 T CB 1.059 69.845 68.868 -0.137 0.000 0.975 262 T HN 0.341 nan 8.240 nan 0.000 0.509 263 H N 3.270 122.238 119.070 -0.170 0.000 2.353 263 H HA -0.081 4.476 4.556 0.001 0.000 0.300 263 H C 2.110 177.399 175.328 -0.065 0.000 1.090 263 H CA 2.049 58.038 56.048 -0.098 0.000 1.327 263 H CB -0.319 29.416 29.762 -0.045 0.000 1.383 263 H HN 0.768 nan 8.280 nan 0.000 0.508 264 A N 1.054 123.923 122.820 0.082 0.000 1.908 264 A HA -0.121 4.199 4.320 0.001 0.000 0.218 264 A C 2.743 180.313 177.584 -0.024 0.000 1.181 264 A CA 1.927 53.990 52.037 0.043 0.000 0.627 264 A CB -1.046 17.968 19.000 0.024 0.000 0.818 264 A HN 0.559 nan 8.150 nan 0.000 0.445 265 A N -0.270 122.505 122.820 -0.074 0.000 1.877 265 A HA -0.164 4.157 4.320 0.001 0.000 0.216 265 A C 2.257 179.781 177.584 -0.100 0.000 1.186 265 A CA 1.511 53.486 52.037 -0.103 0.000 0.620 265 A CB -0.490 18.416 19.000 -0.158 0.000 0.822 265 A HN 0.551 nan 8.150 nan 0.000 0.443 266 R N -1.369 119.061 120.500 -0.116 0.000 2.083 266 R HA -0.118 4.222 4.340 0.001 0.000 0.237 266 R C 2.206 178.564 176.300 0.095 0.000 1.137 266 R CA 1.605 57.688 56.100 -0.027 0.000 0.951 266 R CB -0.410 29.855 30.300 -0.059 0.000 0.851 266 R HN 0.397 nan 8.270 nan 0.000 0.434 267 M N 0.244 119.855 119.600 0.018 0.000 2.149 267 M HA -0.175 4.305 4.480 0.001 0.000 0.261 267 M C 2.132 178.522 176.300 0.149 0.000 1.064 267 M CA 1.477 56.835 55.300 0.096 0.000 1.102 267 M CB -0.817 31.781 32.600 -0.004 0.000 1.369 267 M HN 0.117 nan 8.290 nan 0.000 0.408 268 R N -0.135 120.404 120.500 0.065 0.000 2.120 268 R HA -0.143 4.198 4.340 0.001 0.000 0.234 268 R C 2.107 178.447 176.300 0.068 0.000 1.123 268 R CA 1.946 58.078 56.100 0.052 0.000 0.975 268 R CB -0.204 30.104 30.300 0.014 0.000 0.866 268 R HN 0.567 nan 8.270 nan 0.000 0.446 269 T N -2.392 112.174 114.554 0.021 0.000 2.995 269 T HA -0.075 4.276 4.350 0.001 0.000 0.269 269 T C 1.210 175.897 174.700 -0.022 0.000 1.091 269 T CA 0.741 62.816 62.100 -0.042 0.000 1.128 269 T CB -0.198 68.584 68.868 -0.142 0.000 0.891 269 T HN 0.146 nan 8.240 nan 0.000 0.492 270 F N 0.554 120.572 119.950 0.114 0.000 2.731 270 F HA 0.497 5.025 4.527 0.001 0.000 0.304 270 F C 2.069 177.946 175.800 0.127 0.000 1.133 270 F CA -0.340 57.706 58.000 0.076 0.000 1.380 270 F CB -0.543 38.318 39.000 -0.232 0.000 1.079 270 F HN 0.106 nan 8.300 nan 0.000 0.550 271 M N -1.111 118.624 119.600 0.224 0.000 2.149 271 M HA -0.234 4.246 4.480 0.001 0.000 0.261 271 M C 0.654 176.881 176.300 -0.121 0.000 1.064 271 M CA 1.977 57.288 55.300 0.019 0.000 1.102 271 M CB -0.131 32.442 32.600 -0.045 0.000 1.369 271 M HN 0.179 nan 8.290 nan 0.000 0.408 272 Y N -1.805 118.646 120.300 0.251 0.000 2.756 272 Y HA 0.107 4.658 4.550 0.001 0.000 0.300 272 Y C -0.073 176.017 175.900 0.316 0.000 1.113 272 Y CA -0.754 57.495 58.100 0.247 0.000 1.291 272 Y CB -0.332 38.256 38.460 0.213 0.000 1.175 272 Y HN 0.276 nan 8.280 nan 0.000 0.534 273 W N 5.029 126.384 121.300 0.092 0.000 2.253 273 W HA 0.208 4.868 4.660 0.001 0.000 0.322 273 W C -2.503 173.963 176.519 -0.088 0.000 1.342 273 W CA -2.175 55.063 57.345 -0.178 0.000 1.218 273 W CB 1.075 30.515 29.460 -0.035 0.000 1.205 273 W HN 0.090 nan 8.180 nan 0.000 0.551 274 P HA -0.068 nan 4.420 nan 0.000 0.266 274 P C 0.911 177.981 177.300 -0.384 0.000 1.215 274 P CA 0.477 63.336 63.100 -0.403 0.000 0.763 274 P CB 0.802 32.245 31.700 -0.430 0.000 0.806 275 S N 1.924 117.530 115.700 -0.157 0.000 2.420 275 S HA -0.216 4.255 4.470 0.001 0.000 0.237 275 S C 1.666 176.208 174.600 -0.098 0.000 1.023 275 S CA 1.565 59.716 58.200 -0.082 0.000 0.991 275 S CB -1.243 61.935 63.200 -0.036 0.000 0.792 275 S HN 0.518 nan 8.310 nan 0.000 0.488 276 S N 1.173 116.792 115.700 -0.134 0.000 2.453 276 S HA 0.092 4.563 4.470 0.001 0.000 0.231 276 S C 0.734 175.263 174.600 -0.120 0.000 1.005 276 S CA 0.278 58.413 58.200 -0.108 0.000 0.949 276 S CB -0.937 62.204 63.200 -0.099 0.000 0.774 276 S HN 0.386 nan 8.310 nan 0.000 0.510 277 V N 4.675 124.456 119.914 -0.222 0.000 2.529 277 V HA 0.148 4.268 4.120 0.001 0.000 0.292 277 V C -1.151 174.935 176.094 -0.012 0.000 1.028 277 V CA -1.169 61.024 62.300 -0.178 0.000 1.074 277 V CB 0.230 31.776 31.823 -0.461 0.000 0.958 277 V HN 0.322 nan 8.190 nan 0.000 0.481 278 P HA 0.112 nan 4.420 nan 0.000 0.255 278 P C -0.179 177.165 177.300 0.072 0.000 1.301 278 P CA 0.267 63.404 63.100 0.061 0.000 0.817 278 P CB 0.268 32.008 31.700 0.067 0.000 1.259 279 V N 0.984 120.947 119.914 0.082 0.000 2.495 279 V HA 0.276 4.396 4.120 0.001 0.000 0.298 279 V C 0.181 176.246 176.094 -0.048 0.000 1.031 279 V CA -0.734 61.547 62.300 -0.032 0.000 0.871 279 V CB 2.032 33.722 31.823 -0.220 0.000 0.988 279 V HN -0.096 nan 8.190 nan 0.000 0.432 280 Q N 4.643 124.352 119.800 -0.151 0.000 2.261 280 Q HA 0.326 4.667 4.340 0.001 0.000 0.252 280 Q C -1.767 173.926 176.000 -0.512 0.000 0.915 280 Q CA -2.431 53.246 55.803 -0.209 0.000 0.915 280 Q CB 1.405 30.064 28.738 -0.132 0.000 1.204 280 Q HN 0.336 nan 8.270 nan 0.000 0.421 281 P HA -0.257 nan 4.420 nan 0.000 0.219 281 P C 0.493 177.246 177.300 -0.912 0.000 1.158 281 P CA 1.666 63.951 63.100 -1.359 0.000 0.895 281 P CB 0.434 31.538 31.700 -0.994 0.000 0.792 282 E N -0.510 119.415 120.200 -0.457 0.000 2.097 282 E HA -0.235 4.116 4.350 0.001 0.000 0.196 282 E C 2.164 178.667 176.600 -0.162 0.000 1.000 282 E CA 1.363 57.644 56.400 -0.198 0.000 0.804 282 E CB -0.848 28.802 29.700 -0.084 0.000 0.740 282 E HN 0.445 nan 8.360 nan 0.000 0.454 283 Q N -0.127 119.529 119.800 -0.240 0.000 2.083 283 Q HA -0.055 4.286 4.340 0.001 0.000 0.198 283 Q C 2.270 178.109 176.000 -0.269 0.000 0.969 283 Q CA 0.959 56.646 55.803 -0.192 0.000 0.838 283 Q CB -0.064 28.565 28.738 -0.182 0.000 0.900 283 Q HN 0.283 nan 8.270 nan 0.000 0.436 284 L N 0.010 120.960 121.223 -0.454 0.000 2.072 284 L HA -0.110 4.231 4.340 0.001 0.000 0.205 284 L C 2.487 179.253 176.870 -0.172 0.000 1.079 284 L CA 1.057 55.671 54.840 -0.377 0.000 0.752 284 L CB -0.558 41.079 42.059 -0.704 0.000 0.906 284 L HN 0.154 nan 8.230 nan 0.000 0.436 285 A N -0.711 121.902 122.820 -0.344 0.000 1.933 285 A HA -0.190 4.130 4.320 0.001 0.000 0.218 285 A C 2.513 179.974 177.584 -0.205 0.000 1.175 285 A CA 2.103 53.950 52.037 -0.316 0.000 0.628 285 A CB -0.612 17.975 19.000 -0.687 0.000 0.814 285 A HN 0.372 nan 8.150 nan 0.000 0.444 286 S N -0.387 115.309 115.700 -0.008 0.000 2.402 286 S HA 0.059 4.530 4.470 0.001 0.000 0.229 286 S C 1.924 176.506 174.600 -0.029 0.000 1.021 286 S CA 0.902 59.220 58.200 0.196 0.000 0.974 286 S CB -0.258 63.048 63.200 0.177 0.000 0.800 286 S HN 0.770 nan 8.310 nan 0.000 0.484 287 A N 0.296 122.881 122.820 -0.393 0.000 2.276 287 A HA 0.501 4.822 4.320 0.001 0.000 0.212 287 A C 1.474 178.861 177.584 -0.328 0.000 1.230 287 A CA 0.625 52.081 52.037 -0.969 0.000 0.844 287 A CB -0.849 17.702 19.000 -0.748 0.000 0.860 287 A HN 0.819 nan 8.150 nan 0.000 0.486 288 G N -1.836 106.951 108.800 -0.021 0.000 2.136 288 G HA2 -0.234 3.726 3.960 0.001 0.000 0.242 288 G HA3 -0.234 3.726 3.960 0.001 0.000 0.242 288 G C -0.194 174.611 174.900 -0.159 0.000 0.989 288 G CA 0.112 45.192 45.100 -0.034 0.000 0.682 288 G HN 0.314 nan 8.290 nan 0.000 0.522 289 F N 0.453 120.448 119.950 0.075 0.000 2.422 289 F HA 0.726 5.253 4.527 0.001 0.000 0.333 289 F C 0.534 176.440 175.800 0.177 0.000 1.095 289 F CA -1.337 56.688 58.000 0.041 0.000 1.038 289 F CB 1.111 40.095 39.000 -0.027 0.000 1.156 289 F HN 0.288 nan 8.300 nan 0.000 0.483 290 Y N 0.711 121.148 120.300 0.228 0.000 2.545 290 Y HA 0.584 5.135 4.550 0.001 0.000 0.348 290 Y C -1.464 174.299 175.900 -0.227 0.000 1.002 290 Y CA -2.080 55.974 58.100 -0.075 0.000 1.039 290 Y CB 0.520 38.923 38.460 -0.094 0.000 1.271 290 Y HN 0.529 nan 8.280 nan 0.000 0.467 291 Y N 2.783 122.611 120.300 -0.785 0.000 2.402 291 Y HA 0.279 4.830 4.550 0.001 0.000 0.333 291 Y C 0.776 176.603 175.900 -0.122 0.000 1.076 291 Y CA -0.964 56.824 58.100 -0.520 0.000 1.299 291 Y CB 1.235 39.281 38.460 -0.689 0.000 1.197 291 Y HN 0.723 nan 8.280 nan 0.000 0.517 292 V N 5.087 124.835 119.914 -0.277 0.000 2.427 292 V HA -0.071 4.050 4.120 0.001 0.000 0.248 292 V C 1.737 177.525 176.094 -0.510 0.000 1.051 292 V CA 2.284 64.415 62.300 -0.281 0.000 1.048 292 V CB -0.949 30.791 31.823 -0.137 0.000 0.666 292 V HN 1.180 nan 8.190 nan 0.000 0.456 293 G N 0.427 108.512 108.800 -1.191 0.000 2.255 293 G HA2 -0.170 3.791 3.960 0.001 0.000 0.196 293 G HA3 -0.170 3.791 3.960 0.001 0.000 0.196 293 G C 0.339 174.962 174.900 -0.463 0.000 0.998 293 G CA -0.017 44.550 45.100 -0.889 0.000 0.656 293 G HN 0.683 nan 8.290 nan 0.000 0.490 294 R N 0.453 120.778 120.500 -0.293 0.000 2.670 294 R HA 0.674 5.014 4.340 0.001 0.000 0.289 294 R C 0.811 177.244 176.300 0.222 0.000 0.965 294 R CA 0.056 56.162 56.100 0.009 0.000 0.899 294 R CB 1.081 31.369 30.300 -0.019 0.000 1.173 294 R HN 0.135 nan 8.270 nan 0.000 0.456 295 N N 1.234 120.054 118.700 0.201 0.000 1.194 295 N HA -0.277 4.464 4.740 0.001 0.000 0.131 295 N C -0.304 175.286 175.510 0.134 0.000 0.688 295 N CA 2.415 55.543 53.050 0.129 0.000 0.927 295 N CB -0.893 37.637 38.487 0.072 0.000 1.224 295 N HN 0.937 nan 8.380 nan 0.000 0.529 296 D N 0.832 121.310 120.400 0.131 0.000 2.571 296 D HA 0.206 4.847 4.640 0.001 0.000 0.239 296 D C -0.990 175.652 176.300 0.570 0.000 1.267 296 D CA -0.173 53.916 54.000 0.149 0.000 0.823 296 D CB -0.454 40.367 40.800 0.035 0.000 1.056 296 D HN 0.186 nan 8.370 nan 0.000 0.494 297 D N 1.231 121.921 120.400 0.483 0.000 2.382 297 D HA 0.195 4.836 4.640 0.001 0.000 0.259 297 D C 0.467 177.017 176.300 0.416 0.000 1.224 297 D CA -0.044 54.161 54.000 0.341 0.000 0.894 297 D CB 1.540 42.434 40.800 0.156 0.000 1.127 297 D HN 0.164 nan 8.370 nan 0.000 0.487 298 V N -0.273 119.823 119.914 0.303 0.000 2.628 298 V HA 0.616 4.737 4.120 0.001 0.000 0.306 298 V C -0.163 175.920 176.094 -0.018 0.000 1.045 298 V CA -0.921 61.459 62.300 0.134 0.000 0.905 298 V CB 2.106 34.019 31.823 0.149 0.000 0.997 298 V HN 0.218 nan 8.190 nan 0.000 0.436 299 K N 2.325 122.559 120.400 -0.277 0.000 2.259 299 K HA 0.637 4.958 4.320 0.001 0.000 0.249 299 K C -0.986 175.511 176.600 -0.171 0.000 0.942 299 K CA -0.521 55.601 56.287 -0.276 0.000 0.816 299 K CB 2.017 34.254 32.500 -0.439 0.000 1.155 299 K HN 0.997 nan 8.250 nan 0.000 0.428 300 C N 4.547 123.796 119.300 -0.084 0.000 2.499 300 C HA 0.224 4.684 4.460 0.001 0.000 0.386 300 C C 1.838 176.808 174.990 -0.033 0.000 1.293 300 C CA -0.707 58.162 59.018 -0.248 0.000 1.884 300 C CB -1.391 26.074 27.740 -0.457 0.000 2.509 300 C HN 0.947 nan 8.230 nan 0.000 0.566 301 F N 3.940 123.922 119.950 0.053 0.000 2.307 301 F HA -0.023 4.505 4.527 0.001 0.000 0.301 301 F C 1.801 177.606 175.800 0.008 0.000 1.076 301 F CA 1.645 59.708 58.000 0.106 0.000 1.383 301 F CB -0.830 38.142 39.000 -0.047 0.000 1.055 301 F HN 0.620 nan 8.300 nan 0.000 0.526 302 C N 1.044 119.753 119.300 -0.985 0.000 2.823 302 C HA 0.002 4.463 4.460 0.001 0.000 0.284 302 C C 3.152 177.995 174.990 -0.245 0.000 1.358 302 C CA 0.748 59.336 59.018 -0.717 0.000 1.697 302 C CB -0.981 26.241 27.740 -0.862 0.000 2.137 302 C HN 0.757 nan 8.230 nan 0.000 0.564 303 C N 0.040 119.243 119.300 -0.162 0.000 2.562 303 C HA 0.282 4.742 4.460 0.001 0.000 0.266 303 C C 1.267 176.188 174.990 -0.114 0.000 1.382 303 C CA 0.846 59.823 59.018 -0.067 0.000 1.742 303 C CB -1.612 26.148 27.740 0.034 0.000 1.812 303 C HN 0.771 nan 8.230 nan 0.000 0.559 304 D N -0.082 120.236 120.400 -0.137 0.000 3.079 304 D HA -0.073 4.567 4.640 0.001 0.000 0.214 304 D C 0.655 176.799 176.300 -0.260 0.000 1.145 304 D CA 1.232 55.160 54.000 -0.120 0.000 0.958 304 D CB -1.337 39.435 40.800 -0.047 0.000 1.117 304 D HN 0.857 nan 8.370 nan 0.000 0.416 305 G N -0.125 108.360 108.800 -0.525 0.000 2.365 305 G HA2 0.495 4.455 3.960 0.001 0.000 0.249 305 G HA3 0.495 4.455 3.960 0.001 0.000 0.249 305 G C 0.557 175.119 174.900 -0.564 0.000 1.288 305 G CA 0.092 44.459 45.100 -1.220 0.000 0.887 305 G HN 0.392 nan 8.290 nan 0.000 0.524 306 G N 0.708 109.340 108.800 -0.280 0.000 2.379 306 G HA2 0.600 4.561 3.960 0.001 0.000 0.327 306 G HA3 0.600 4.561 3.960 0.001 0.000 0.327 306 G C -0.623 174.326 174.900 0.082 0.000 1.145 306 G CA -0.632 44.450 45.100 -0.029 0.000 0.905 306 G HN 0.617 nan 8.290 nan 0.000 0.466 307 L N 1.285 122.499 121.223 -0.014 0.000 2.388 307 L HA 0.795 5.136 4.340 0.001 0.000 0.264 307 L C 0.174 176.935 176.870 -0.181 0.000 0.998 307 L CA -1.092 53.632 54.840 -0.193 0.000 0.817 307 L CB 2.724 44.586 42.059 -0.327 0.000 1.338 307 L HN 0.901 nan 8.230 nan 0.000 0.414 308 R N 0.005 120.260 120.500 -0.408 0.000 2.844 308 R HA 0.594 4.934 4.340 0.001 0.000 0.264 308 R C -0.651 175.364 176.300 -0.474 0.000 1.077 308 R CA -0.730 55.203 56.100 -0.280 0.000 0.953 308 R CB 0.961 31.204 30.300 -0.094 0.000 1.272 308 R HN 0.543 nan 8.270 nan 0.000 0.447 309 C N -0.854 118.322 119.300 -0.206 0.000 4.454 309 C HA -0.090 4.371 4.460 0.001 0.000 0.301 309 C C -0.456 174.447 174.990 -0.145 0.000 1.366 309 C CA 0.124 59.051 59.018 -0.152 0.000 2.016 309 C CB -2.589 25.054 27.740 -0.162 0.000 1.253 309 C HN 0.657 nan 8.230 nan 0.000 0.770 310 W N 1.477 122.780 121.300 0.004 0.000 2.489 310 W HA 0.397 5.058 4.660 0.001 0.000 0.327 310 W C 0.750 177.281 176.519 0.020 0.000 1.436 310 W CA 0.320 57.683 57.345 0.031 0.000 1.315 310 W CB 0.262 29.776 29.460 0.091 0.000 1.373 310 W HN 0.425 nan 8.180 nan 0.000 0.557 311 E N 1.417 121.760 120.200 0.238 0.000 2.239 311 E HA 0.289 4.640 4.350 0.001 0.000 0.261 311 E C -0.287 176.417 176.600 0.174 0.000 1.016 311 E CA -0.951 55.541 56.400 0.153 0.000 0.882 311 E CB 1.330 31.085 29.700 0.092 0.000 1.190 311 E HN 0.191 nan 8.360 nan 0.000 0.415 312 S N -0.034 115.737 115.700 0.118 0.000 2.533 312 S HA 0.345 4.815 4.470 0.001 0.000 0.282 312 S C 0.921 175.590 174.600 0.114 0.000 1.304 312 S CA 0.900 59.163 58.200 0.105 0.000 1.063 312 S CB -0.003 63.240 63.200 0.073 0.000 0.881 312 S HN 0.780 nan 8.310 nan 0.000 0.493 313 G N 3.964 112.835 108.800 0.119 0.000 2.176 313 G HA2 -0.189 3.771 3.960 0.001 0.000 0.253 313 G HA3 -0.189 3.771 3.960 0.001 0.000 0.253 313 G C -0.300 174.698 174.900 0.164 0.000 0.979 313 G CA 0.083 45.257 45.100 0.124 0.000 0.641 313 G HN 0.708 nan 8.290 nan 0.000 0.530 314 D N 1.328 121.856 120.400 0.212 0.000 2.401 314 D HA 0.402 5.043 4.640 0.001 0.000 0.254 314 D C -0.103 176.387 176.300 0.317 0.000 1.192 314 D CA 0.244 54.420 54.000 0.294 0.000 0.885 314 D CB 1.139 42.205 40.800 0.444 0.000 1.147 314 D HN 0.227 nan 8.370 nan 0.000 0.478 315 D N 3.203 123.793 120.400 0.317 0.000 2.359 315 D HA 0.190 4.831 4.640 0.001 0.000 0.230 315 D C -1.818 174.735 176.300 0.423 0.000 1.118 315 D CA -2.322 51.871 54.000 0.321 0.000 0.844 315 D CB 1.659 42.651 40.800 0.320 0.000 1.059 315 D HN -0.034 nan 8.370 nan 0.000 0.493 316 P HA -0.117 nan 4.420 nan 0.000 0.216 316 P C 1.150 178.792 177.300 0.571 0.000 1.153 316 P CA 1.275 64.623 63.100 0.414 0.000 0.858 316 P CB 0.074 31.825 31.700 0.084 0.000 0.789 317 W N -0.890 120.690 121.300 0.466 0.000 2.381 317 W HA -0.135 4.526 4.660 0.000 0.000 0.301 317 W C 2.221 179.100 176.519 0.600 0.000 1.205 317 W CA 0.227 57.849 57.345 0.462 0.000 1.285 317 W CB -0.772 28.801 29.460 0.189 0.000 1.133 317 W HN -0.265 nan 8.180 nan 0.000 0.521 318 V N 0.416 120.800 119.914 0.782 0.000 2.343 318 V HA -0.272 3.849 4.120 0.001 0.000 0.247 318 V C 2.179 178.507 176.094 0.391 0.000 1.051 318 V CA 1.795 64.430 62.300 0.559 0.000 1.036 318 V CB -0.783 31.286 31.823 0.410 0.000 0.654 318 V HN 0.104 nan 8.190 nan 0.000 0.451 319 E N -0.509 119.950 120.200 0.431 0.000 2.110 319 E HA -0.231 4.120 4.350 0.001 0.000 0.193 319 E C 2.083 179.020 176.600 0.563 0.000 0.988 319 E CA 1.513 58.142 56.400 0.382 0.000 0.804 319 E CB -0.469 29.440 29.700 0.348 0.000 0.745 319 E HN 0.788 nan 8.360 nan 0.000 0.458 320 H N 0.233 119.696 119.070 0.656 0.000 2.319 320 H HA -0.077 4.479 4.556 0.001 0.000 0.299 320 H C 1.992 177.652 175.328 0.553 0.000 1.092 320 H CA 1.348 57.861 56.048 0.775 0.000 1.302 320 H CB 0.236 30.473 29.762 0.791 0.000 1.373 320 H HN 0.198 nan 8.280 nan 0.000 0.497 321 A N 0.629 123.793 122.820 0.574 0.000 1.929 321 A HA -0.132 4.188 4.320 0.001 0.000 0.216 321 A C 2.223 179.855 177.584 0.081 0.000 1.176 321 A CA 1.377 53.590 52.037 0.293 0.000 0.628 321 A CB -0.359 18.764 19.000 0.205 0.000 0.816 321 A HN 0.396 nan 8.150 nan 0.000 0.444 322 K N -1.581 118.803 120.400 -0.027 0.000 2.025 322 K HA -0.170 4.151 4.320 0.001 0.000 0.207 322 K C 1.643 177.897 176.600 -0.577 0.000 1.049 322 K CA 1.783 57.832 56.287 -0.396 0.000 0.933 322 K CB -0.202 31.902 32.500 -0.660 0.000 0.714 322 K HN 0.697 nan 8.250 nan 0.000 0.438 323 W N -1.177 119.996 121.300 -0.212 0.000 2.735 323 W HA 0.192 4.853 4.660 0.001 0.000 0.264 323 W C 0.172 176.260 176.519 -0.718 0.000 1.233 323 W CA -0.615 56.387 57.345 -0.572 0.000 1.408 323 W CB 0.501 29.403 29.460 -0.930 0.000 1.038 323 W HN -0.139 nan 8.180 nan 0.000 0.603 324 F N 1.522 121.712 119.950 0.401 0.000 2.530 324 F HA 0.339 4.866 4.527 0.001 0.000 0.318 324 F C -1.675 174.281 175.800 0.261 0.000 1.356 324 F CA -2.840 55.364 58.000 0.339 0.000 1.135 324 F CB -0.050 39.212 39.000 0.437 0.000 1.315 324 F HN -0.254 nan 8.300 nan 0.000 0.549 325 P HA -0.112 nan 4.420 nan 0.000 0.226 325 P C 1.082 178.467 177.300 0.140 0.000 1.153 325 P CA 1.079 64.272 63.100 0.154 0.000 0.777 325 P CB 0.268 32.007 31.700 0.065 0.000 0.794 326 R N -1.191 119.409 120.500 0.167 0.000 2.317 326 R HA 0.103 4.443 4.340 0.001 0.000 0.208 326 R C 0.794 177.170 176.300 0.126 0.000 0.914 326 R CA -0.255 55.919 56.100 0.124 0.000 1.060 326 R CB -0.631 29.733 30.300 0.107 0.000 1.015 326 R HN 0.152 nan 8.270 nan 0.000 0.498 327 C N 2.379 121.783 119.300 0.172 0.000 2.517 327 C HA -0.013 4.448 4.460 0.001 0.000 0.403 327 C C 1.849 176.895 174.990 0.093 0.000 1.467 327 C CA -0.285 58.822 59.018 0.147 0.000 1.542 327 C CB -0.003 27.856 27.740 0.198 0.000 2.482 327 C HN 0.491 nan 8.230 nan 0.000 0.610 328 E N 3.310 123.564 120.200 0.089 0.000 2.204 328 E HA -0.127 4.224 4.350 0.001 0.000 0.194 328 E C 1.420 178.095 176.600 0.124 0.000 0.989 328 E CA 1.101 57.552 56.400 0.084 0.000 0.824 328 E CB -0.227 29.516 29.700 0.071 0.000 0.756 328 E HN 0.960 nan 8.360 nan 0.000 0.477 329 F N 1.275 121.226 119.950 0.003 0.000 2.128 329 F HA -0.147 4.381 4.527 0.001 0.000 0.295 329 F C 2.199 178.046 175.800 0.078 0.000 1.100 329 F CA 0.927 58.962 58.000 0.059 0.000 1.260 329 F CB -0.414 38.595 39.000 0.015 0.000 1.009 329 F HN 0.027 nan 8.300 nan 0.000 0.476 330 L N 0.821 122.016 121.223 -0.048 0.000 2.043 330 L HA -0.207 4.134 4.340 0.001 0.000 0.212 330 L C 2.102 178.837 176.870 -0.225 0.000 1.075 330 L CA 2.085 56.831 54.840 -0.157 0.000 0.752 330 L CB -0.881 41.057 42.059 -0.202 0.000 0.891 330 L HN 0.291 nan 8.230 nan 0.000 0.432 331 I N -0.722 119.784 120.570 -0.106 0.000 2.202 331 I HA -0.241 3.930 4.170 0.001 0.000 0.242 331 I C 2.663 178.701 176.117 -0.132 0.000 1.091 331 I CA 1.258 62.507 61.300 -0.084 0.000 1.368 331 I CB -0.410 37.579 38.000 -0.019 0.000 1.058 331 I HN 0.210 nan 8.210 nan 0.000 0.410 332 R N -0.068 120.359 120.500 -0.121 0.000 2.152 332 R HA -0.110 4.231 4.340 0.001 0.000 0.232 332 R C 2.167 178.336 176.300 -0.219 0.000 1.117 332 R CA 1.170 57.201 56.100 -0.114 0.000 0.981 332 R CB -0.141 30.147 30.300 -0.020 0.000 0.870 332 R HN 0.326 nan 8.270 nan 0.000 0.451 333 M N -0.014 119.346 119.600 -0.399 0.000 2.216 333 M HA -0.018 4.463 4.480 0.001 0.000 0.264 333 M C 1.596 177.520 176.300 -0.627 0.000 1.080 333 M CA 1.544 56.520 55.300 -0.539 0.000 1.153 333 M CB -0.167 31.958 32.600 -0.793 0.000 1.356 333 M HN -0.118 nan 8.290 nan 0.000 0.432 334 K N -0.337 119.643 120.400 -0.699 0.000 2.367 334 K HA 0.366 4.687 4.320 0.001 0.000 0.195 334 K C 0.596 177.011 176.600 -0.309 0.000 1.060 334 K CA 0.626 56.495 56.287 -0.697 0.000 1.022 334 K CB 0.578 32.433 32.500 -1.076 0.000 0.894 334 K HN 0.424 nan 8.250 nan 0.000 0.540 335 G N 2.002 110.690 108.800 -0.188 0.000 2.705 335 G HA2 -0.255 3.705 3.960 0.001 0.000 0.686 335 G HA3 -0.255 3.705 3.960 0.001 0.000 0.686 335 G C 0.316 175.219 174.900 0.005 0.000 1.285 335 G CA -0.003 45.052 45.100 -0.076 0.000 0.800 335 G HN 0.100 nan 8.290 nan 0.000 0.611 336 Q N -0.069 119.730 119.800 -0.001 0.000 2.135 336 Q HA -0.066 4.274 4.340 0.001 0.000 0.204 336 Q C 2.428 178.438 176.000 0.016 0.000 0.981 336 Q CA 2.857 58.666 55.803 0.009 0.000 0.856 336 Q CB -0.186 28.550 28.738 -0.003 0.000 0.902 336 Q HN 0.790 nan 8.270 nan 0.000 0.425 337 E N -1.067 119.146 120.200 0.021 0.000 2.058 337 E HA -0.198 4.152 4.350 0.001 0.000 0.194 337 E C 1.719 178.343 176.600 0.040 0.000 0.997 337 E CA 1.206 57.618 56.400 0.020 0.000 0.801 337 E CB -0.310 29.402 29.700 0.019 0.000 0.746 337 E HN 0.423 nan 8.360 nan 0.000 0.450 338 F N 1.398 121.310 119.950 -0.064 0.000 2.075 338 F HA -0.235 4.292 4.527 0.001 0.000 0.297 338 F C 2.164 177.946 175.800 -0.031 0.000 1.113 338 F CA 1.211 59.176 58.000 -0.057 0.000 1.218 338 F CB -0.389 38.550 39.000 -0.102 0.000 0.984 338 F HN -0.210 nan 8.300 nan 0.000 0.472 339 V N 0.764 120.677 119.914 -0.002 0.000 2.287 339 V HA -0.340 3.781 4.120 0.001 0.000 0.248 339 V C 2.074 178.089 176.094 -0.131 0.000 1.053 339 V CA 2.322 64.575 62.300 -0.077 0.000 1.027 339 V CB -0.871 30.977 31.823 0.041 0.000 0.646 339 V HN 0.291 nan 8.190 nan 0.000 0.447 340 D N -0.597 119.752 120.400 -0.085 0.000 2.144 340 D HA -0.156 4.485 4.640 0.001 0.000 0.199 340 D C 2.246 178.473 176.300 -0.121 0.000 0.984 340 D CA 1.061 55.011 54.000 -0.084 0.000 0.834 340 D CB -0.230 40.538 40.800 -0.052 0.000 0.955 340 D HN 0.430 nan 8.370 nan 0.000 0.465 341 E N 0.504 120.610 120.200 -0.158 0.000 2.031 341 E HA -0.137 4.214 4.350 0.001 0.000 0.193 341 E C 2.149 178.615 176.600 -0.224 0.000 0.994 341 E CA 0.628 56.922 56.400 -0.177 0.000 0.800 341 E CB -0.008 29.591 29.700 -0.169 0.000 0.752 341 E HN 0.172 nan 8.360 nan 0.000 0.447 342 I N 1.503 121.885 120.570 -0.314 0.000 2.226 342 I HA -0.249 3.921 4.170 0.001 0.000 0.245 342 I C 2.481 178.545 176.117 -0.087 0.000 1.100 342 I CA 1.084 62.256 61.300 -0.213 0.000 1.374 342 I CB -1.335 36.469 38.000 -0.326 0.000 1.057 342 I HN 0.190 nan 8.210 nan 0.000 0.413 343 Q N 0.702 120.429 119.800 -0.122 0.000 2.124 343 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 343 Q C 2.332 178.259 176.000 -0.122 0.000 0.977 343 Q CA 1.718 57.462 55.803 -0.099 0.000 0.850 343 Q CB -0.667 28.016 28.738 -0.091 0.000 0.901 343 Q HN 0.597 nan 8.270 nan 0.000 0.429 344 G N 0.183 108.897 108.800 -0.144 0.000 2.448 344 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 344 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 344 G C 1.568 176.337 174.900 -0.219 0.000 1.135 344 G CA 0.045 45.050 45.100 -0.157 0.000 0.784 344 G HN 0.191 nan 8.290 nan 0.000 0.543 345 R N -0.724 119.590 120.500 -0.309 0.000 2.189 345 R HA 0.025 4.365 4.340 0.001 0.000 0.218 345 R C -0.195 175.582 176.300 -0.871 0.000 1.074 345 R CA 0.587 56.339 56.100 -0.581 0.000 0.991 345 R CB -0.020 29.846 30.300 -0.723 0.000 0.883 345 R HN 0.472 nan 8.270 nan 0.000 0.457 346 Y N -0.700 119.499 120.300 -0.168 0.000 2.662 346 Y HA 0.289 4.839 4.550 0.001 0.000 0.358 346 Y C -1.861 173.891 175.900 -0.247 0.000 1.041 346 Y CA -2.147 55.838 58.100 -0.192 0.000 1.184 346 Y CB 1.356 39.664 38.460 -0.252 0.000 1.114 346 Y HN 0.018 nan 8.280 nan 0.000 0.650 347 P HA -0.154 nan 4.420 nan 0.000 0.213 347 P C 0.362 177.373 177.300 -0.483 0.000 1.170 347 P CA 1.626 64.460 63.100 -0.442 0.000 0.893 347 P CB 0.226 31.481 31.700 -0.741 0.000 0.784 348 H N -0.376 118.685 119.070 -0.014 0.000 3.001 348 H HA 0.128 4.684 4.556 0.001 0.000 0.248 348 H C 1.137 176.460 175.328 -0.007 0.000 1.663 348 H CA -0.348 55.696 56.048 -0.006 0.000 1.258 348 H CB -0.294 29.468 29.762 0.001 0.000 1.547 348 H HN 0.025 nan 8.280 nan 0.000 0.557 349 L N 0.770 121.976 121.223 -0.028 0.000 2.095 349 L HA -0.110 4.230 4.340 0.001 0.000 0.204 349 L C 2.291 179.190 176.870 0.047 0.000 1.080 349 L CA 0.994 55.790 54.840 -0.074 0.000 0.759 349 L CB -0.680 41.202 42.059 -0.296 0.000 0.914 349 L HN 0.315 nan 8.230 nan 0.000 0.439 350 L N -0.447 120.806 121.223 0.050 0.000 2.017 350 L HA -0.187 4.153 4.340 0.001 0.000 0.208 350 L C 2.382 179.304 176.870 0.087 0.000 1.073 350 L CA 1.752 56.641 54.840 0.081 0.000 0.745 350 L CB -0.648 41.445 42.059 0.056 0.000 0.894 350 L HN 0.328 nan 8.230 nan 0.000 0.432 351 E N -1.019 119.235 120.200 0.090 0.000 2.160 351 E HA -0.292 4.059 4.350 0.001 0.000 0.195 351 E C 2.121 178.769 176.600 0.079 0.000 0.991 351 E CA 1.195 57.645 56.400 0.083 0.000 0.810 351 E CB -0.064 29.695 29.700 0.098 0.000 0.742 351 E HN 0.642 nan 8.360 nan 0.000 0.466 352 Q N 0.342 120.201 119.800 0.099 0.000 2.050 352 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 352 Q C 2.374 178.429 176.000 0.090 0.000 0.980 352 Q CA 1.689 57.550 55.803 0.097 0.000 0.840 352 Q CB -0.038 28.773 28.738 0.121 0.000 0.898 352 Q HN 0.278 nan 8.270 nan 0.000 0.424 353 L N -0.939 120.351 121.223 0.111 0.000 2.109 353 L HA -0.093 4.247 4.340 0.001 0.000 0.207 353 L C 2.167 179.064 176.870 0.044 0.000 1.086 353 L CA 1.007 55.892 54.840 0.074 0.000 0.760 353 L CB -1.210 40.892 42.059 0.072 0.000 0.910 353 L HN 0.118 nan 8.230 nan 0.000 0.437 354 L N 0.606 121.859 121.223 0.049 0.000 2.079 354 L HA -0.180 4.160 4.340 0.001 0.000 0.210 354 L C 2.933 179.818 176.870 0.026 0.000 1.081 354 L CA 1.972 56.832 54.840 0.034 0.000 0.752 354 L CB -1.193 40.889 42.059 0.037 0.000 0.896 354 L HN 0.712 nan 8.230 nan 0.000 0.433 355 S N -1.891 113.826 115.700 0.029 0.000 2.368 355 S HA -0.090 4.381 4.470 0.001 0.000 0.224 355 S C 1.268 175.877 174.600 0.015 0.000 1.029 355 S CA 1.100 59.312 58.200 0.021 0.000 0.988 355 S CB -0.580 62.633 63.200 0.022 0.000 0.838 355 S HN 0.612 nan 8.310 nan 0.000 0.462 356 T N 0.000 114.564 114.554 0.017 0.000 3.816 356 T HA 0.000 4.351 4.350 0.001 0.000 0.228 356 T CA 0.000 62.104 62.100 0.007 0.000 1.349 356 T CB 0.000 68.872 68.868 0.006 0.000 0.612 356 T HN 0.000 nan 8.240 nan 0.000 0.658