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_D DATA FIRST_RESID 252 DATA SEQUENCE RFSISNLSMQ THAARMRTFM YWPSSVPVQP EQLASAGFYY VGXNDDVKCF DATA SEQUENCE CCDGGLRCWE SGDDPWVEHA KWFPRCEFLI RMKGQEFVDE IQGRYPHLLE DATA SEQUENCE QLL 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 252 R HA 0.000 nan 4.340 nan 0.000 0.208 252 R C 0.000 176.387 176.300 0.145 0.000 0.893 252 R CA 0.000 56.151 56.100 0.084 0.000 0.921 252 R CB 0.000 30.370 30.300 0.117 0.000 0.687 253 F N 1.141 121.132 119.950 0.069 0.000 2.629 253 F HA 0.604 5.131 4.527 0.000 0.000 0.316 253 F C -0.715 175.122 175.800 0.061 0.000 1.081 253 F CA -1.476 56.568 58.000 0.073 0.000 0.954 253 F CB 2.395 41.459 39.000 0.108 0.000 1.337 253 F HN 0.561 nan 8.300 nan 0.000 0.474 254 S N 3.504 119.286 115.700 0.137 0.000 2.429 254 S HA 0.783 5.253 4.470 0.000 0.000 0.302 254 S C -1.163 173.380 174.600 -0.095 0.000 1.115 254 S CA -0.506 57.701 58.200 0.012 0.000 1.095 254 S CB 0.493 63.687 63.200 -0.011 0.000 0.987 254 S HN 0.262 nan 8.310 nan 0.000 0.474 255 I N 3.469 124.027 120.570 -0.019 0.000 2.465 255 I HA 0.358 4.528 4.170 0.000 0.000 0.291 255 I C 1.397 177.505 176.117 -0.014 0.000 1.014 255 I CA -1.165 60.112 61.300 -0.038 0.000 1.093 255 I CB 0.970 39.014 38.000 0.073 0.000 1.267 255 I HN 0.845 nan 8.210 nan 0.000 0.431 256 S N 3.998 119.674 115.700 -0.040 0.000 2.368 256 S HA -0.115 4.355 4.470 0.000 0.000 0.225 256 S C 0.798 175.413 174.600 0.025 0.000 1.030 256 S CA 0.921 59.114 58.200 -0.011 0.000 0.999 256 S CB -0.379 62.807 63.200 -0.024 0.000 0.844 256 S HN 0.718 nan 8.310 nan 0.000 0.459 257 N N 0.161 118.898 118.700 0.062 0.000 2.682 257 N HA 0.423 5.164 4.740 0.000 0.000 0.252 257 N C 0.342 175.907 175.510 0.092 0.000 1.081 257 N CA -0.350 52.742 53.050 0.070 0.000 0.844 257 N CB 0.594 39.135 38.487 0.089 0.000 1.167 257 N HN 0.135 nan 8.380 nan 0.000 0.523 258 L N 1.264 122.523 121.223 0.059 0.000 2.127 258 L HA -0.175 4.166 4.340 0.000 0.000 0.211 258 L C 2.338 179.224 176.870 0.027 0.000 1.089 258 L CA 1.374 56.252 54.840 0.064 0.000 0.757 258 L CB -0.476 41.610 42.059 0.045 0.000 0.899 258 L HN 0.658 nan 8.230 nan 0.000 0.434 259 S N -0.680 115.010 115.700 -0.017 0.000 2.400 259 S HA -0.152 4.318 4.470 0.000 0.000 0.232 259 S C 1.404 175.944 174.600 -0.100 0.000 1.025 259 S CA 0.961 59.123 58.200 -0.062 0.000 0.993 259 S CB -0.232 62.914 63.200 -0.089 0.000 0.808 259 S HN 0.288 nan 8.310 nan 0.000 0.478 260 M N 1.587 121.124 119.600 -0.107 0.000 3.346 260 M HA 0.347 4.827 4.480 0.000 0.000 0.240 260 M C 1.070 177.236 176.300 -0.223 0.000 1.190 260 M CA -0.058 55.146 55.300 -0.161 0.000 1.192 260 M CB -0.143 32.334 32.600 -0.205 0.000 1.182 260 M HN 0.424 nan 8.290 nan 0.000 0.570 261 Q N 0.767 120.461 119.800 -0.177 0.000 2.119 261 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 261 Q C 0.641 176.419 176.000 -0.370 0.000 0.972 261 Q CA 1.282 56.963 55.803 -0.203 0.000 0.847 261 Q CB 0.372 29.079 28.738 -0.052 0.000 0.903 261 Q HN 0.640 nan 8.270 nan 0.000 0.433 262 T N -3.583 110.811 114.554 -0.266 0.000 2.940 262 T HA 0.153 4.503 4.350 0.000 0.000 0.288 262 T C 0.584 175.190 174.700 -0.158 0.000 1.033 262 T CA -0.858 61.136 62.100 -0.176 0.000 1.033 262 T CB 1.461 70.288 68.868 -0.069 0.000 1.079 262 T HN 0.126 nan 8.240 nan 0.000 0.496 263 H N 1.362 120.343 119.070 -0.148 0.000 2.352 263 H HA -0.098 4.459 4.556 0.000 0.000 0.299 263 H C 2.217 177.512 175.328 -0.055 0.000 1.097 263 H CA 2.197 58.191 56.048 -0.090 0.000 1.311 263 H CB -0.438 29.304 29.762 -0.033 0.000 1.377 263 H HN 0.820 nan 8.280 nan 0.000 0.504 264 A N 1.070 123.957 122.820 0.111 0.000 1.908 264 A HA -0.131 4.189 4.320 0.000 0.000 0.218 264 A C 2.747 180.327 177.584 -0.007 0.000 1.181 264 A CA 2.015 54.090 52.037 0.064 0.000 0.627 264 A CB -1.078 17.947 19.000 0.041 0.000 0.818 264 A HN 0.563 nan 8.150 nan 0.000 0.445 265 A N -0.037 122.755 122.820 -0.047 0.000 1.902 265 A HA -0.158 4.162 4.320 0.000 0.000 0.217 265 A C 2.199 179.729 177.584 -0.089 0.000 1.181 265 A CA 1.500 53.493 52.037 -0.075 0.000 0.623 265 A CB -0.435 18.503 19.000 -0.103 0.000 0.818 265 A HN 0.581 nan 8.150 nan 0.000 0.443 266 R N -1.234 119.200 120.500 -0.110 0.000 2.236 266 R HA 0.111 4.451 4.340 0.000 0.000 0.208 266 R C 1.760 178.057 176.300 -0.004 0.000 1.036 266 R CA 0.812 56.870 56.100 -0.069 0.000 1.001 266 R CB -0.207 30.060 30.300 -0.054 0.000 0.896 266 R HN 0.365 nan 8.270 nan 0.000 0.464 267 M N 0.467 120.043 119.600 -0.041 0.000 2.254 267 M HA -0.034 4.446 4.480 0.000 0.000 0.265 267 M C 1.919 178.258 176.300 0.066 0.000 1.066 267 M CA 1.464 56.782 55.300 0.030 0.000 1.123 267 M CB -0.433 32.170 32.600 0.006 0.000 1.388 267 M HN 0.071 nan 8.290 nan 0.000 0.425 268 R N -0.294 120.218 120.500 0.019 0.000 2.096 268 R HA -0.116 4.224 4.340 0.000 0.000 0.235 268 R C 1.952 178.271 176.300 0.031 0.000 1.127 268 R CA 1.993 58.104 56.100 0.017 0.000 0.968 268 R CB -0.894 29.402 30.300 -0.007 0.000 0.861 268 R HN 0.488 nan 8.270 nan 0.000 0.440 269 T N -1.386 113.156 114.554 -0.020 0.000 3.051 269 T HA -0.070 4.280 4.350 0.000 0.000 0.269 269 T C 1.183 175.820 174.700 -0.104 0.000 1.127 269 T CA 0.854 62.908 62.100 -0.076 0.000 1.107 269 T CB -0.152 68.619 68.868 -0.160 0.000 0.898 269 T HN 0.068 nan 8.240 nan 0.000 0.517 270 F N 0.217 120.226 119.950 0.098 0.000 2.693 270 F HA 0.532 5.059 4.527 0.000 0.000 0.303 270 F C 2.004 177.847 175.800 0.071 0.000 1.097 270 F CA -0.883 57.146 58.000 0.049 0.000 1.330 270 F CB -0.434 38.446 39.000 -0.201 0.000 1.067 270 F HN 0.040 nan 8.300 nan 0.000 0.565 271 M N -0.913 118.792 119.600 0.174 0.000 2.143 271 M HA -0.260 4.220 4.480 0.000 0.000 0.258 271 M C 0.052 176.251 176.300 -0.168 0.000 1.071 271 M CA 1.962 57.242 55.300 -0.033 0.000 1.088 271 M CB -0.212 32.326 32.600 -0.103 0.000 1.360 271 M HN 0.079 nan 8.290 nan 0.000 0.404 272 Y N -0.771 119.656 120.300 0.211 0.000 2.902 272 Y HA 0.168 4.718 4.550 0.000 0.000 0.353 272 Y C -0.548 175.503 175.900 0.252 0.000 1.116 272 Y CA -0.616 57.607 58.100 0.204 0.000 1.222 272 Y CB -0.121 38.450 38.460 0.184 0.000 1.302 272 Y HN 0.212 nan 8.280 nan 0.000 0.590 273 W N 5.909 127.255 121.300 0.077 0.000 2.587 273 W HA 0.456 5.117 4.660 0.000 0.000 0.324 273 W C -2.551 173.958 176.519 -0.016 0.000 1.040 273 W CA -2.354 54.986 57.345 -0.007 0.000 1.222 273 W CB 1.992 31.451 29.460 -0.002 0.000 1.381 273 W HN 0.252 nan 8.180 nan 0.000 0.483 274 P HA 0.045 nan 4.420 nan 0.000 0.271 274 P C 0.726 177.843 177.300 -0.305 0.000 1.220 274 P CA 0.176 63.045 63.100 -0.386 0.000 0.768 274 P CB 1.306 32.740 31.700 -0.445 0.000 0.848 275 S N 1.402 117.047 115.700 -0.091 0.000 2.423 275 S HA -0.145 4.325 4.470 0.000 0.000 0.231 275 S C 1.655 176.245 174.600 -0.016 0.000 1.014 275 S CA 1.018 59.215 58.200 -0.004 0.000 0.965 275 S CB -0.953 62.254 63.200 0.011 0.000 0.785 275 S HN 0.555 nan 8.310 nan 0.000 0.495 276 S N 1.288 116.953 115.700 -0.060 0.000 2.453 276 S HA 0.099 4.569 4.470 0.000 0.000 0.231 276 S C 0.715 175.298 174.600 -0.029 0.000 1.005 276 S CA 0.145 58.321 58.200 -0.041 0.000 0.949 276 S CB -0.908 62.262 63.200 -0.050 0.000 0.774 276 S HN 0.363 nan 8.310 nan 0.000 0.510 277 V N 4.712 124.587 119.914 -0.064 0.000 2.529 277 V HA 0.159 4.279 4.120 0.000 0.000 0.292 277 V C -1.179 174.971 176.094 0.092 0.000 1.028 277 V CA -1.248 61.052 62.300 -0.000 0.000 1.074 277 V CB 0.246 32.013 31.823 -0.093 0.000 0.958 277 V HN 0.323 nan 8.190 nan 0.000 0.481 278 P HA 0.111 nan 4.420 nan 0.000 0.256 278 P C -0.262 177.082 177.300 0.072 0.000 1.335 278 P CA 0.291 63.445 63.100 0.090 0.000 0.808 278 P CB 0.251 32.007 31.700 0.093 0.000 1.305 279 V N 2.419 122.365 119.914 0.054 0.000 2.443 279 V HA 0.151 4.271 4.120 0.000 0.000 0.293 279 V C 0.229 176.229 176.094 -0.156 0.000 1.021 279 V CA -0.775 61.456 62.300 -0.116 0.000 0.848 279 V CB 1.897 33.498 31.823 -0.370 0.000 0.998 279 V HN 0.096 nan 8.190 nan 0.000 0.424 280 Q N 5.727 125.398 119.800 -0.215 0.000 2.286 280 Q HA 0.330 4.670 4.340 0.000 0.000 0.257 280 Q C -2.358 173.299 176.000 -0.571 0.000 0.941 280 Q CA -2.152 53.473 55.803 -0.297 0.000 0.912 280 Q CB 0.974 29.611 28.738 -0.168 0.000 1.192 280 Q HN 0.360 nan 8.270 nan 0.000 0.410 281 P HA -0.133 nan 4.420 nan 0.000 0.238 281 P C 0.331 177.237 177.300 -0.656 0.000 1.175 281 P CA 0.984 63.395 63.100 -1.148 0.000 0.757 281 P CB 0.256 31.146 31.700 -1.350 0.000 0.839 282 E N -0.445 119.521 120.200 -0.389 0.000 2.008 282 E HA -0.180 4.171 4.350 0.000 0.000 0.191 282 E C 1.996 178.497 176.600 -0.165 0.000 0.986 282 E CA 1.075 57.365 56.400 -0.183 0.000 0.807 282 E CB -0.349 29.283 29.700 -0.112 0.000 0.766 282 E HN 0.144 nan 8.360 nan 0.000 0.450 283 Q N 0.604 120.278 119.800 -0.209 0.000 2.096 283 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 283 Q C 2.193 178.045 176.000 -0.247 0.000 0.982 283 Q CA 1.147 56.835 55.803 -0.192 0.000 0.850 283 Q CB -0.232 28.402 28.738 -0.173 0.000 0.901 283 Q HN 0.256 nan 8.270 nan 0.000 0.422 284 L N -0.569 120.428 121.223 -0.377 0.000 2.043 284 L HA -0.244 4.096 4.340 0.000 0.000 0.212 284 L C 2.191 179.009 176.870 -0.086 0.000 1.075 284 L CA 1.387 56.045 54.840 -0.303 0.000 0.752 284 L CB -0.572 41.004 42.059 -0.804 0.000 0.891 284 L HN 0.254 nan 8.230 nan 0.000 0.432 285 A N -1.773 120.928 122.820 -0.200 0.000 2.044 285 A HA -0.017 4.303 4.320 0.000 0.000 0.213 285 A C 2.413 179.910 177.584 -0.145 0.000 1.169 285 A CA 0.912 52.827 52.037 -0.203 0.000 0.724 285 A CB -0.159 18.571 19.000 -0.451 0.000 0.840 285 A HN 0.278 nan 8.150 nan 0.000 0.463 286 S N 0.104 115.822 115.700 0.030 0.000 2.383 286 S HA 0.028 4.498 4.470 0.000 0.000 0.227 286 S C 2.085 176.669 174.600 -0.027 0.000 1.026 286 S CA 1.048 59.373 58.200 0.207 0.000 0.981 286 S CB -0.189 63.112 63.200 0.169 0.000 0.818 286 S HN 0.733 nan 8.310 nan 0.000 0.472 287 A N 0.065 122.609 122.820 -0.461 0.000 2.169 287 A HA 0.486 4.806 4.320 0.000 0.000 0.212 287 A C 1.703 178.999 177.584 -0.481 0.000 1.153 287 A CA 1.119 52.463 52.037 -1.155 0.000 0.756 287 A CB -0.443 17.986 19.000 -0.952 0.000 0.813 287 A HN 0.775 nan 8.150 nan 0.000 0.471 288 G N -2.062 106.597 108.800 -0.236 0.000 2.255 288 G HA2 -0.156 3.804 3.960 0.000 0.000 0.196 288 G HA3 -0.156 3.804 3.960 0.000 0.000 0.196 288 G C -0.021 174.745 174.900 -0.223 0.000 0.998 288 G CA -0.178 44.817 45.100 -0.175 0.000 0.656 288 G HN 0.366 nan 8.290 nan 0.000 0.490 289 F N 2.269 122.206 119.950 -0.021 0.000 2.438 289 F HA 0.634 5.161 4.527 0.000 0.000 0.356 289 F C 0.827 176.672 175.800 0.075 0.000 1.099 289 F CA -1.174 56.779 58.000 -0.078 0.000 1.185 289 F CB 0.180 39.153 39.000 -0.044 0.000 1.115 289 F HN 0.296 nan 8.300 nan 0.000 0.526 290 Y N 1.109 121.532 120.300 0.206 0.000 2.488 290 Y HA 0.567 5.117 4.550 0.000 0.000 0.325 290 Y C -1.229 174.582 175.900 -0.148 0.000 1.204 290 Y CA -2.554 55.520 58.100 -0.044 0.000 1.229 290 Y CB 0.270 38.681 38.460 -0.080 0.000 1.274 290 Y HN 0.531 nan 8.280 nan 0.000 0.493 291 Y N 2.864 122.906 120.300 -0.430 0.000 2.341 291 Y HA 0.402 4.952 4.550 0.000 0.000 0.340 291 Y C 0.927 176.827 175.900 0.001 0.000 0.997 291 Y CA -1.348 56.581 58.100 -0.285 0.000 1.149 291 Y CB 1.249 39.372 38.460 -0.563 0.000 1.171 291 Y HN 0.681 nan 8.280 nan 0.000 0.494 292 V N 3.169 122.934 119.914 -0.248 0.000 2.379 292 V HA 0.407 4.527 4.120 0.000 0.000 0.245 292 V C 0.825 176.646 176.094 -0.456 0.000 1.044 292 V CA 1.391 63.550 62.300 -0.235 0.000 1.036 292 V CB -1.104 30.674 31.823 -0.074 0.000 0.664 292 V HN 0.976 nan 8.190 nan 0.000 0.453 296 D N 0.536 120.978 120.400 0.071 0.000 2.696 296 D HA 0.254 4.894 4.640 0.000 0.000 0.269 296 D C -1.111 175.468 176.300 0.466 0.000 1.319 296 D CA -0.227 53.847 54.000 0.124 0.000 0.826 296 D CB -0.417 40.449 40.800 0.110 0.000 1.086 296 D HN 0.075 nan 8.370 nan 0.000 0.481 297 D N 1.090 121.750 120.400 0.433 0.000 2.368 297 D HA 0.133 4.773 4.640 0.000 0.000 0.268 297 D C 0.304 176.890 176.300 0.477 0.000 1.298 297 D CA 0.009 54.230 54.000 0.369 0.000 0.938 297 D CB 1.109 42.044 40.800 0.226 0.000 1.101 297 D HN 0.218 nan 8.370 nan 0.000 0.509 298 V N 0.378 120.505 119.914 0.356 0.000 2.398 298 V HA 0.467 4.587 4.120 0.000 0.000 0.286 298 V C 0.015 176.153 176.094 0.074 0.000 1.026 298 V CA -0.876 61.585 62.300 0.268 0.000 0.868 298 V CB 1.692 33.644 31.823 0.215 0.000 0.982 298 V HN 0.237 nan 8.190 nan 0.000 0.443 299 K N 4.284 124.666 120.400 -0.030 0.000 2.449 299 K HA 0.465 4.785 4.320 0.000 0.000 0.257 299 K C -0.324 175.924 176.600 -0.586 0.000 0.989 299 K CA -0.464 55.673 56.287 -0.251 0.000 0.916 299 K CB 1.232 33.575 32.500 -0.261 0.000 1.136 299 K HN 1.076 nan 8.250 nan 0.000 0.439 300 C N 5.421 124.602 119.300 -0.199 0.000 2.634 300 C HA 0.009 4.469 4.460 0.000 0.000 0.417 300 C C 1.882 176.654 174.990 -0.364 0.000 1.334 300 C CA -0.252 58.555 59.018 -0.352 0.000 1.829 300 C CB -0.893 26.585 27.740 -0.436 0.000 2.665 300 C HN 0.953 nan 8.230 nan 0.000 0.614 301 F N 3.783 123.575 119.950 -0.263 0.000 2.325 301 F HA 0.085 4.612 4.527 0.000 0.000 0.299 301 F C 1.872 177.647 175.800 -0.042 0.000 1.090 301 F CA 1.388 59.420 58.000 0.054 0.000 1.392 301 F CB -0.858 38.190 39.000 0.079 0.000 1.053 301 F HN 0.642 nan 8.300 nan 0.000 0.521 302 C N 1.113 119.758 119.300 -1.091 0.000 2.823 302 C HA 0.003 4.464 4.460 0.000 0.000 0.284 302 C C 3.140 177.888 174.990 -0.405 0.000 1.358 302 C CA 0.824 59.320 59.018 -0.870 0.000 1.697 302 C CB -0.992 26.122 27.740 -1.043 0.000 2.137 302 C HN 0.755 nan 8.230 nan 0.000 0.564 303 C N 0.014 119.138 119.300 -0.293 0.000 2.562 303 C HA 0.279 4.739 4.460 0.000 0.000 0.266 303 C C 1.306 176.175 174.990 -0.202 0.000 1.382 303 C CA 0.879 59.791 59.018 -0.177 0.000 1.742 303 C CB -1.555 26.148 27.740 -0.061 0.000 1.812 303 C HN 0.775 nan 8.230 nan 0.000 0.559 304 D N -0.176 120.086 120.400 -0.229 0.000 3.046 304 D HA -0.081 4.559 4.640 0.000 0.000 0.210 304 D C 0.681 176.800 176.300 -0.303 0.000 1.124 304 D CA 1.250 55.132 54.000 -0.197 0.000 0.986 304 D CB -1.399 39.339 40.800 -0.104 0.000 1.118 304 D HN 0.848 nan 8.370 nan 0.000 0.416 305 G N 0.242 108.718 108.800 -0.541 0.000 2.298 305 G HA2 0.454 4.414 3.960 0.000 0.000 0.263 305 G HA3 0.454 4.414 3.960 0.000 0.000 0.263 305 G C 0.616 175.175 174.900 -0.569 0.000 1.229 305 G CA 0.135 44.562 45.100 -1.122 0.000 0.976 305 G HN 0.421 nan 8.290 nan 0.000 0.459 306 G N 1.652 110.285 108.800 -0.279 0.000 2.319 306 G HA2 0.534 4.494 3.960 0.000 0.000 0.308 306 G HA3 0.534 4.494 3.960 0.000 0.000 0.308 306 G C -0.289 174.625 174.900 0.024 0.000 1.117 306 G CA -0.560 44.498 45.100 -0.071 0.000 0.903 306 G HN 0.587 nan 8.290 nan 0.000 0.436 307 L N 1.787 122.984 121.223 -0.044 0.000 2.333 307 L HA 0.839 5.180 4.340 0.000 0.000 0.269 307 L C 0.509 177.309 176.870 -0.117 0.000 1.010 307 L CA -1.068 53.683 54.840 -0.147 0.000 0.818 307 L CB 2.364 44.283 42.059 -0.232 0.000 1.306 307 L HN 0.885 nan 8.230 nan 0.000 0.430 308 R N 0.345 120.640 120.500 -0.341 0.000 2.902 308 R HA 0.432 4.772 4.340 0.000 0.000 0.264 308 R C -0.874 175.102 176.300 -0.540 0.000 1.059 308 R CA -0.784 55.157 56.100 -0.265 0.000 0.935 308 R CB 0.554 30.803 30.300 -0.084 0.000 1.325 308 R HN 0.532 nan 8.270 nan 0.000 0.438 309 C N 0.771 119.923 119.300 -0.246 0.000 3.004 309 C HA -0.111 4.349 4.460 0.000 0.000 0.267 309 C C -0.721 174.120 174.990 -0.248 0.000 1.211 309 C CA 0.059 58.969 59.018 -0.180 0.000 2.485 309 C CB -1.775 25.867 27.740 -0.163 0.000 1.539 309 C HN 0.549 nan 8.230 nan 0.000 0.462 310 W N 3.536 124.843 121.300 0.012 0.000 2.335 310 W HA 0.550 5.210 4.660 0.000 0.000 0.306 310 W C 0.383 176.924 176.519 0.036 0.000 1.216 310 W CA -0.233 57.133 57.345 0.036 0.000 1.237 310 W CB 0.478 29.982 29.460 0.073 0.000 1.243 310 W HN 0.468 nan 8.180 nan 0.000 0.493 311 E N 1.174 121.537 120.200 0.272 0.000 2.264 311 E HA 0.356 4.706 4.350 0.000 0.000 0.260 311 E C -0.505 176.217 176.600 0.203 0.000 0.961 311 E CA -0.916 55.594 56.400 0.184 0.000 0.834 311 E CB 1.593 31.360 29.700 0.113 0.000 1.230 311 E HN 0.133 nan 8.360 nan 0.000 0.412 312 S N -0.046 115.738 115.700 0.140 0.000 2.549 312 S HA 0.411 4.882 4.470 0.000 0.000 0.283 312 S C 0.957 175.634 174.600 0.128 0.000 1.320 312 S CA 0.978 59.251 58.200 0.122 0.000 1.058 312 S CB -0.147 63.105 63.200 0.087 0.000 0.882 312 S HN 0.763 nan 8.310 nan 0.000 0.498 313 G N 3.939 112.816 108.800 0.128 0.000 2.176 313 G HA2 -0.187 3.773 3.960 0.000 0.000 0.253 313 G HA3 -0.187 3.773 3.960 0.000 0.000 0.253 313 G C -0.314 174.691 174.900 0.174 0.000 0.979 313 G CA 0.075 45.253 45.100 0.130 0.000 0.641 313 G HN 0.704 nan 8.290 nan 0.000 0.530 314 D N 1.374 121.914 120.400 0.233 0.000 2.401 314 D HA 0.403 5.043 4.640 0.000 0.000 0.254 314 D C -0.150 176.354 176.300 0.340 0.000 1.192 314 D CA 0.229 54.428 54.000 0.333 0.000 0.885 314 D CB 1.165 42.276 40.800 0.520 0.000 1.147 314 D HN 0.222 nan 8.370 nan 0.000 0.478 315 D N 3.230 123.830 120.400 0.333 0.000 2.359 315 D HA 0.187 4.827 4.640 0.000 0.000 0.230 315 D C -1.803 174.745 176.300 0.413 0.000 1.118 315 D CA -2.329 51.861 54.000 0.317 0.000 0.844 315 D CB 1.643 42.629 40.800 0.311 0.000 1.059 315 D HN -0.034 nan 8.370 nan 0.000 0.493 316 P HA -0.124 nan 4.420 nan 0.000 0.216 316 P C 1.152 178.785 177.300 0.556 0.000 1.154 316 P CA 1.286 64.629 63.100 0.405 0.000 0.865 316 P CB 0.070 31.835 31.700 0.108 0.000 0.789 317 W N -0.900 120.658 121.300 0.432 0.000 2.358 317 W HA -0.142 4.519 4.660 0.000 0.000 0.303 317 W C 2.210 179.072 176.519 0.571 0.000 1.208 317 W CA 0.225 57.825 57.345 0.425 0.000 1.274 317 W CB -0.751 28.805 29.460 0.161 0.000 1.138 317 W HN -0.259 nan 8.180 nan 0.000 0.515 318 V N 0.375 120.744 119.914 0.759 0.000 2.343 318 V HA -0.270 3.851 4.120 0.000 0.000 0.247 318 V C 2.175 178.494 176.094 0.374 0.000 1.051 318 V CA 1.785 64.401 62.300 0.527 0.000 1.036 318 V CB -0.784 31.264 31.823 0.375 0.000 0.654 318 V HN 0.099 nan 8.190 nan 0.000 0.451 319 E N -0.507 119.955 120.200 0.437 0.000 2.110 319 E HA -0.230 4.120 4.350 0.000 0.000 0.193 319 E C 2.077 179.015 176.600 0.563 0.000 0.988 319 E CA 1.517 58.157 56.400 0.401 0.000 0.804 319 E CB -0.465 29.493 29.700 0.429 0.000 0.745 319 E HN 0.788 nan 8.360 nan 0.000 0.458 320 H N 0.217 119.683 119.070 0.660 0.000 2.319 320 H HA -0.078 4.478 4.556 0.000 0.000 0.299 320 H C 1.980 177.627 175.328 0.532 0.000 1.092 320 H CA 1.404 57.913 56.048 0.768 0.000 1.302 320 H CB 0.228 30.448 29.762 0.763 0.000 1.373 320 H HN 0.198 nan 8.280 nan 0.000 0.497 321 A N 0.603 123.755 122.820 0.553 0.000 1.968 321 A HA -0.120 4.200 4.320 0.000 0.000 0.217 321 A C 2.215 179.825 177.584 0.043 0.000 1.169 321 A CA 1.280 53.477 52.037 0.267 0.000 0.638 321 A CB -0.356 18.755 19.000 0.186 0.000 0.812 321 A HN 0.400 nan 8.150 nan 0.000 0.446 322 K N -1.422 118.933 120.400 -0.075 0.000 2.026 322 K HA -0.190 4.130 4.320 0.000 0.000 0.208 322 K C 1.652 177.871 176.600 -0.635 0.000 1.048 322 K CA 1.917 57.926 56.287 -0.463 0.000 0.929 322 K CB -0.220 31.851 32.500 -0.715 0.000 0.713 322 K HN 0.703 nan 8.250 nan 0.000 0.439 323 W N -1.169 119.979 121.300 -0.252 0.000 2.699 323 W HA 0.181 4.841 4.660 0.000 0.000 0.265 323 W C 0.219 176.286 176.519 -0.752 0.000 1.210 323 W CA -0.606 56.372 57.345 -0.611 0.000 1.414 323 W CB 0.460 29.342 29.460 -0.963 0.000 1.043 323 W HN -0.135 nan 8.180 nan 0.000 0.599 324 F N 1.477 121.656 119.950 0.382 0.000 2.530 324 F HA 0.338 4.865 4.527 0.000 0.000 0.318 324 F C -1.683 174.260 175.800 0.239 0.000 1.356 324 F CA -2.827 55.364 58.000 0.318 0.000 1.135 324 F CB -0.048 39.200 39.000 0.413 0.000 1.315 324 F HN -0.255 nan 8.300 nan 0.000 0.549 325 P HA -0.113 nan 4.420 nan 0.000 0.226 325 P C 1.070 178.447 177.300 0.128 0.000 1.153 325 P CA 1.084 64.267 63.100 0.139 0.000 0.777 325 P CB 0.258 31.990 31.700 0.053 0.000 0.794 326 R N -1.197 119.394 120.500 0.152 0.000 2.310 326 R HA 0.101 4.441 4.340 0.000 0.000 0.202 326 R C 0.826 177.187 176.300 0.102 0.000 0.933 326 R CA -0.236 55.931 56.100 0.111 0.000 1.054 326 R CB -0.670 29.689 30.300 0.098 0.000 0.985 326 R HN 0.150 nan 8.270 nan 0.000 0.489 327 C N 2.369 121.752 119.300 0.137 0.000 2.592 327 C HA -0.004 4.456 4.460 0.000 0.000 0.408 327 C C 1.838 176.851 174.990 0.038 0.000 1.436 327 C CA -0.322 58.748 59.018 0.086 0.000 1.595 327 C CB -0.019 27.806 27.740 0.143 0.000 2.487 327 C HN 0.493 nan 8.230 nan 0.000 0.610 328 E N 3.301 123.485 120.200 -0.026 0.000 2.204 328 E HA -0.133 4.217 4.350 0.000 0.000 0.194 328 E C 1.415 178.137 176.600 0.202 0.000 0.989 328 E CA 1.129 57.551 56.400 0.036 0.000 0.824 328 E CB -0.224 29.414 29.700 -0.104 0.000 0.756 328 E HN 0.960 nan 8.360 nan 0.000 0.477 329 F N 1.243 121.173 119.950 -0.033 0.000 2.128 329 F HA -0.142 4.385 4.527 0.000 0.000 0.295 329 F C 2.202 178.085 175.800 0.138 0.000 1.100 329 F CA 0.910 58.992 58.000 0.137 0.000 1.260 329 F CB -0.429 38.576 39.000 0.009 0.000 1.009 329 F HN 0.025 nan 8.300 nan 0.000 0.476 330 L N 0.871 122.071 121.223 -0.038 0.000 2.043 330 L HA -0.213 4.128 4.340 0.000 0.000 0.212 330 L C 2.105 178.850 176.870 -0.209 0.000 1.075 330 L CA 2.099 56.847 54.840 -0.153 0.000 0.752 330 L CB -0.899 41.033 42.059 -0.212 0.000 0.891 330 L HN 0.296 nan 8.230 nan 0.000 0.432 331 I N -0.629 119.899 120.570 -0.071 0.000 2.202 331 I HA -0.267 3.904 4.170 0.000 0.000 0.242 331 I C 2.774 178.842 176.117 -0.082 0.000 1.091 331 I CA 1.612 62.886 61.300 -0.043 0.000 1.368 331 I CB -0.412 37.606 38.000 0.029 0.000 1.058 331 I HN 0.289 nan 8.210 nan 0.000 0.410 332 R N 0.471 120.950 120.500 -0.035 0.000 2.120 332 R HA -0.162 4.178 4.340 0.000 0.000 0.234 332 R C 2.238 178.425 176.300 -0.189 0.000 1.123 332 R CA 1.384 57.448 56.100 -0.060 0.000 0.975 332 R CB 0.072 30.393 30.300 0.036 0.000 0.866 332 R HN 0.210 nan 8.270 nan 0.000 0.446 333 M N 0.003 119.385 119.600 -0.362 0.000 2.216 333 M HA -0.003 4.477 4.480 0.000 0.000 0.264 333 M C 1.602 177.539 176.300 -0.606 0.000 1.080 333 M CA 1.530 56.524 55.300 -0.511 0.000 1.153 333 M CB -0.199 31.949 32.600 -0.754 0.000 1.356 333 M HN -0.029 nan 8.290 nan 0.000 0.432 334 K N -0.327 119.660 120.400 -0.688 0.000 2.370 334 K HA 0.359 4.679 4.320 0.000 0.000 0.194 334 K C 0.643 177.061 176.600 -0.303 0.000 1.070 334 K CA 0.655 56.526 56.287 -0.695 0.000 0.998 334 K CB 0.432 32.279 32.500 -1.088 0.000 0.911 334 K HN 0.430 nan 8.250 nan 0.000 0.533 335 G N 1.970 110.662 108.800 -0.180 0.000 2.712 335 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 335 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 335 G C 0.307 175.213 174.900 0.010 0.000 1.321 335 G CA -0.001 45.057 45.100 -0.070 0.000 0.813 335 G HN 0.101 nan 8.290 nan 0.000 0.599 336 Q N -0.091 119.712 119.800 0.006 0.000 2.135 336 Q HA -0.064 4.277 4.340 0.000 0.000 0.204 336 Q C 2.431 178.443 176.000 0.019 0.000 0.981 336 Q CA 2.824 58.636 55.803 0.016 0.000 0.856 336 Q CB -0.181 28.561 28.738 0.006 0.000 0.902 336 Q HN 0.782 nan 8.270 nan 0.000 0.425 337 E N -1.052 119.162 120.200 0.023 0.000 2.058 337 E HA -0.200 4.150 4.350 0.000 0.000 0.194 337 E C 1.727 178.351 176.600 0.040 0.000 0.997 337 E CA 1.218 57.631 56.400 0.022 0.000 0.801 337 E CB -0.314 29.398 29.700 0.021 0.000 0.746 337 E HN 0.426 nan 8.360 nan 0.000 0.450 338 F N 1.441 121.351 119.950 -0.067 0.000 2.069 338 F HA -0.240 4.287 4.527 0.000 0.000 0.298 338 F C 2.181 177.957 175.800 -0.041 0.000 1.113 338 F CA 1.239 59.200 58.000 -0.065 0.000 1.214 338 F CB -0.396 38.535 39.000 -0.114 0.000 0.978 338 F HN -0.210 nan 8.300 nan 0.000 0.474 339 V N 0.743 120.650 119.914 -0.011 0.000 2.287 339 V HA -0.342 3.778 4.120 0.000 0.000 0.248 339 V C 2.068 178.077 176.094 -0.141 0.000 1.053 339 V CA 2.330 64.578 62.300 -0.088 0.000 1.027 339 V CB -0.868 30.976 31.823 0.035 0.000 0.646 339 V HN 0.293 nan 8.190 nan 0.000 0.447 340 D N -0.632 119.715 120.400 -0.089 0.000 2.144 340 D HA -0.151 4.489 4.640 0.000 0.000 0.199 340 D C 2.246 178.476 176.300 -0.116 0.000 0.984 340 D CA 1.029 54.980 54.000 -0.083 0.000 0.834 340 D CB -0.222 40.549 40.800 -0.049 0.000 0.955 340 D HN 0.436 nan 8.370 nan 0.000 0.465 341 E N 0.517 120.625 120.200 -0.153 0.000 2.031 341 E HA -0.137 4.213 4.350 0.000 0.000 0.193 341 E C 2.141 178.624 176.600 -0.196 0.000 0.994 341 E CA 0.633 56.936 56.400 -0.161 0.000 0.800 341 E CB -0.000 29.605 29.700 -0.158 0.000 0.752 341 E HN 0.169 nan 8.360 nan 0.000 0.447 342 I N 1.503 121.883 120.570 -0.317 0.000 2.226 342 I HA -0.250 3.920 4.170 0.000 0.000 0.245 342 I C 2.462 178.500 176.117 -0.131 0.000 1.100 342 I CA 1.100 62.246 61.300 -0.255 0.000 1.374 342 I CB -1.320 36.432 38.000 -0.413 0.000 1.057 342 I HN 0.193 nan 8.210 nan 0.000 0.413 343 Q N 0.668 120.381 119.800 -0.144 0.000 2.170 343 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 343 Q C 2.321 178.262 176.000 -0.098 0.000 0.976 343 Q CA 1.594 57.331 55.803 -0.109 0.000 0.858 343 Q CB -0.598 28.081 28.738 -0.099 0.000 0.907 343 Q HN 0.600 nan 8.270 nan 0.000 0.433 344 G N 0.469 109.207 108.800 -0.104 0.000 2.421 344 G HA2 -0.200 3.761 3.960 0.000 0.000 0.217 344 G HA3 -0.200 3.761 3.960 0.000 0.000 0.217 344 G C 1.529 176.360 174.900 -0.115 0.000 1.143 344 G CA 0.010 45.047 45.100 -0.105 0.000 0.784 344 G HN 0.227 nan 8.290 nan 0.000 0.541 345 R N -1.030 119.405 120.500 -0.109 0.000 2.148 345 R HA 0.028 4.368 4.340 0.000 0.000 0.223 345 R C -0.003 176.123 176.300 -0.290 0.000 1.088 345 R CA 0.559 56.561 56.100 -0.163 0.000 0.985 345 R CB -0.005 30.229 30.300 -0.111 0.000 0.880 345 R HN 0.426 nan 8.270 nan 0.000 0.451 346 Y N 0.636 120.836 120.300 -0.168 0.000 2.837 346 Y HA 0.252 4.802 4.550 0.000 0.000 0.356 346 Y C -1.787 173.997 175.900 -0.194 0.000 1.035 346 Y CA -2.154 55.834 58.100 -0.186 0.000 1.165 346 Y CB 1.474 39.773 38.460 -0.269 0.000 1.147 346 Y HN -0.014 nan 8.280 nan 0.000 0.628 347 P HA 0.059 nan 4.420 nan 0.000 0.257 347 P C -0.144 176.924 177.300 -0.386 0.000 1.325 347 P CA 0.882 63.839 63.100 -0.239 0.000 0.850 347 P CB 0.415 31.942 31.700 -0.289 0.000 1.324 348 H N -0.400 118.664 119.070 -0.010 0.000 3.186 348 H HA 0.176 4.732 4.556 0.000 0.000 0.219 348 H C 1.134 176.467 175.328 0.008 0.000 1.393 348 H CA -0.514 55.532 56.048 -0.003 0.000 1.183 348 H CB 0.353 30.114 29.762 -0.002 0.000 2.346 348 H HN -0.146 nan 8.280 nan 0.000 0.535 349 L N 0.189 121.456 121.223 0.073 0.000 1.989 349 L HA -0.194 4.146 4.340 0.000 0.000 0.211 349 L C 2.525 179.470 176.870 0.124 0.000 1.071 349 L CA 1.314 56.175 54.840 0.035 0.000 0.749 349 L CB -1.276 40.686 42.059 -0.161 0.000 0.890 349 L HN 0.331 nan 8.230 nan 0.000 0.431 350 L N 0.113 121.404 121.223 0.115 0.000 1.990 350 L HA -0.230 4.110 4.340 0.000 0.000 0.213 350 L C 2.574 179.493 176.870 0.082 0.000 1.072 350 L CA 1.908 56.811 54.840 0.105 0.000 0.755 350 L CB -0.639 41.473 42.059 0.087 0.000 0.889 350 L HN 0.322 nan 8.230 nan 0.000 0.432 351 E N -1.191 119.052 120.200 0.071 0.000 2.110 351 E HA -0.273 4.077 4.350 0.000 0.000 0.193 351 E C 2.159 178.777 176.600 0.029 0.000 0.988 351 E CA 1.161 57.569 56.400 0.014 0.000 0.804 351 E CB -0.139 29.507 29.700 -0.091 0.000 0.745 351 E HN 0.655 nan 8.360 nan 0.000 0.458 352 Q N 0.574 120.418 119.800 0.073 0.000 2.020 352 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 352 Q C 2.444 178.496 176.000 0.088 0.000 0.982 352 Q CA 1.087 56.942 55.803 0.086 0.000 0.838 352 Q CB -0.201 28.612 28.738 0.126 0.000 0.899 352 Q HN 0.360 nan 8.270 nan 0.000 0.423 353 L N 0.600 121.892 121.223 0.115 0.000 2.013 353 L HA -0.202 4.138 4.340 0.000 0.000 0.212 353 L C 1.185 178.083 176.870 0.048 0.000 1.073 353 L CA 0.507 55.403 54.840 0.094 0.000 0.753 353 L CB -0.285 41.844 42.059 0.116 0.000 0.890 353 L HN 0.174 nan 8.230 nan 0.000 0.432 354 L N 0.000 121.247 121.223 0.040 0.000 2.949 354 L HA 0.000 4.340 4.340 0.000 0.000 0.249 354 L CA 0.000 54.853 54.840 0.021 0.000 0.813 354 L CB 0.000 42.069 42.059 0.018 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502