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_C DATA FIRST_RESID 252 DATA SEQUENCE RFSISNLSMQ THAARMRTFM YWPSSVPVQP EQLASAGFYY VGRNDDVKCF 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 0.000 176.137 176.300 -0.272 0.000 0.893 252 R CA 0.000 55.878 56.100 -0.369 0.000 0.921 252 R CB 0.000 29.874 30.300 -0.710 0.000 0.687 253 F N -0.714 119.273 119.950 0.062 0.000 1.881 253 F HA 0.377 4.904 4.527 0.000 0.000 0.233 253 F C 1.033 176.855 175.800 0.038 0.000 1.186 253 F CA -0.477 57.553 58.000 0.050 0.000 1.298 253 F CB 0.887 39.923 39.000 0.060 0.000 1.756 253 F HN -0.206 nan 8.300 nan 0.000 0.431 254 S N 0.043 115.879 115.700 0.226 0.000 2.927 254 S HA 0.299 4.769 4.470 0.000 0.000 0.246 254 S C -0.153 174.483 174.600 0.060 0.000 0.907 254 S CA -0.394 57.876 58.200 0.117 0.000 1.326 254 S CB 0.257 63.521 63.200 0.106 0.000 1.216 254 S HN 0.108 nan 8.310 nan 0.000 0.652 255 I N 2.356 122.955 120.570 0.049 0.000 3.148 255 I HA -0.118 4.052 4.170 0.000 0.000 0.317 255 I C 1.555 177.686 176.117 0.023 0.000 1.237 255 I CA 0.259 61.569 61.300 0.017 0.000 1.423 255 I CB 0.383 38.441 38.000 0.096 0.000 1.352 255 I HN 0.174 nan 8.210 nan 0.000 0.526 256 S N 3.906 119.603 115.700 -0.006 0.000 2.399 256 S HA -0.152 4.318 4.470 0.000 0.000 0.231 256 S C 1.001 175.628 174.600 0.046 0.000 1.022 256 S CA 1.336 59.548 58.200 0.019 0.000 0.983 256 S CB -0.207 62.999 63.200 0.010 0.000 0.803 256 S HN 0.729 nan 8.310 nan 0.000 0.480 257 N N 0.537 119.285 118.700 0.080 0.000 2.716 257 N HA 0.275 5.015 4.740 0.000 0.000 0.253 257 N C 0.395 175.937 175.510 0.053 0.000 1.170 257 N CA -0.132 52.949 53.050 0.051 0.000 0.807 257 N CB 0.309 38.819 38.487 0.037 0.000 1.183 257 N HN 0.102 nan 8.380 nan 0.000 0.524 258 L N 0.640 121.874 121.223 0.019 0.000 2.129 258 L HA -0.188 4.152 4.340 0.000 0.000 0.212 258 L C 1.826 178.653 176.870 -0.073 0.000 1.087 258 L CA 1.166 56.004 54.840 -0.003 0.000 0.757 258 L CB -0.202 41.847 42.059 -0.017 0.000 0.896 258 L HN 0.395 nan 8.230 nan 0.000 0.434 259 S N -0.758 114.875 115.700 -0.111 0.000 2.402 259 S HA -0.060 4.411 4.470 0.000 0.000 0.229 259 S C 1.580 176.044 174.600 -0.228 0.000 1.021 259 S CA 1.035 59.141 58.200 -0.156 0.000 0.974 259 S CB -0.065 63.038 63.200 -0.162 0.000 0.800 259 S HN 0.314 nan 8.310 nan 0.000 0.484 260 M N 1.226 120.652 119.600 -0.289 0.000 2.493 260 M HA 0.257 4.737 4.480 0.000 0.000 0.244 260 M C 1.577 177.547 176.300 -0.551 0.000 1.182 260 M CA 0.044 55.109 55.300 -0.392 0.000 0.981 260 M CB -0.721 31.517 32.600 -0.602 0.000 1.551 260 M HN 0.346 nan 8.290 nan 0.000 0.476 261 Q N 0.879 120.371 119.800 -0.514 0.000 2.096 261 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 261 Q C 0.462 176.019 176.000 -0.738 0.000 0.982 261 Q CA 1.437 56.804 55.803 -0.726 0.000 0.850 261 Q CB 0.266 28.837 28.738 -0.279 0.000 0.901 261 Q HN 0.560 nan 8.270 nan 0.000 0.422 262 T N -2.924 111.384 114.554 -0.411 0.000 2.909 262 T HA 0.082 4.432 4.350 0.000 0.000 0.286 262 T C 0.724 175.315 174.700 -0.182 0.000 1.002 262 T CA -0.766 61.194 62.100 -0.235 0.000 1.074 262 T CB 1.333 70.124 68.868 -0.128 0.000 0.984 262 T HN 0.192 nan 8.240 nan 0.000 0.495 263 H N 1.891 120.872 119.070 -0.149 0.000 2.352 263 H HA -0.113 4.444 4.556 0.000 0.000 0.299 263 H C 2.232 177.527 175.328 -0.055 0.000 1.097 263 H CA 2.109 58.109 56.048 -0.081 0.000 1.311 263 H CB -0.436 29.310 29.762 -0.027 0.000 1.377 263 H HN 0.841 nan 8.280 nan 0.000 0.504 264 A N 1.092 123.964 122.820 0.086 0.000 1.908 264 A HA -0.141 4.179 4.320 0.000 0.000 0.218 264 A C 2.744 180.313 177.584 -0.025 0.000 1.181 264 A CA 2.011 54.075 52.037 0.044 0.000 0.627 264 A CB -1.082 17.934 19.000 0.027 0.000 0.818 264 A HN 0.565 nan 8.150 nan 0.000 0.445 265 A N -0.239 122.536 122.820 -0.076 0.000 1.902 265 A HA -0.165 4.156 4.320 0.000 0.000 0.217 265 A C 2.267 179.786 177.584 -0.108 0.000 1.181 265 A CA 1.518 53.491 52.037 -0.107 0.000 0.623 265 A CB -0.449 18.454 19.000 -0.162 0.000 0.818 265 A HN 0.576 nan 8.150 nan 0.000 0.443 266 R N -1.412 119.016 120.500 -0.119 0.000 2.075 266 R HA -0.030 4.310 4.340 0.000 0.000 0.232 266 R C 2.155 178.508 176.300 0.088 0.000 1.126 266 R CA 1.360 57.442 56.100 -0.031 0.000 0.963 266 R CB -0.397 29.886 30.300 -0.028 0.000 0.858 266 R HN 0.375 nan 8.270 nan 0.000 0.435 267 M N 0.698 120.302 119.600 0.005 0.000 2.108 267 M HA -0.165 4.315 4.480 0.000 0.000 0.261 267 M C 2.084 178.469 176.300 0.141 0.000 1.066 267 M CA 1.659 57.011 55.300 0.087 0.000 1.107 267 M CB -0.758 31.836 32.600 -0.010 0.000 1.356 267 M HN 0.080 nan 8.290 nan 0.000 0.406 268 R N -0.448 120.087 120.500 0.058 0.000 2.127 268 R HA -0.137 4.203 4.340 0.000 0.000 0.238 268 R C 2.158 178.497 176.300 0.064 0.000 1.134 268 R CA 1.972 58.101 56.100 0.048 0.000 0.975 268 R CB -0.679 29.628 30.300 0.011 0.000 0.865 268 R HN 0.603 nan 8.270 nan 0.000 0.447 269 T N -1.992 112.567 114.554 0.008 0.000 2.962 269 T HA -0.079 4.271 4.350 0.000 0.000 0.270 269 T C 1.238 175.914 174.700 -0.041 0.000 1.088 269 T CA 0.823 62.889 62.100 -0.057 0.000 1.127 269 T CB -0.156 68.612 68.868 -0.167 0.000 0.883 269 T HN 0.103 nan 8.240 nan 0.000 0.493 270 F N 0.517 120.530 119.950 0.105 0.000 2.773 270 F HA 0.491 5.018 4.527 0.000 0.000 0.304 270 F C 2.135 178.011 175.800 0.126 0.000 1.129 270 F CA -0.321 57.717 58.000 0.064 0.000 1.378 270 F CB -0.517 38.331 39.000 -0.255 0.000 1.095 270 F HN 0.097 nan 8.300 nan 0.000 0.565 271 M N -1.049 118.678 119.600 0.212 0.000 2.149 271 M HA -0.242 4.238 4.480 0.000 0.000 0.261 271 M C 0.701 176.926 176.300 -0.125 0.000 1.064 271 M CA 1.997 57.297 55.300 -0.000 0.000 1.102 271 M CB -0.187 32.356 32.600 -0.095 0.000 1.369 271 M HN 0.202 nan 8.290 nan 0.000 0.408 272 Y N -2.066 118.387 120.300 0.254 0.000 2.708 272 Y HA 0.106 4.656 4.550 0.000 0.000 0.287 272 Y C 0.076 176.173 175.900 0.328 0.000 1.145 272 Y CA -0.725 57.529 58.100 0.257 0.000 1.249 272 Y CB -0.314 38.282 38.460 0.228 0.000 1.152 272 Y HN 0.270 nan 8.280 nan 0.000 0.532 273 W N 5.113 126.475 121.300 0.103 0.000 2.253 273 W HA 0.202 4.862 4.660 0.000 0.000 0.322 273 W C -2.500 173.967 176.519 -0.087 0.000 1.342 273 W CA -2.137 55.106 57.345 -0.170 0.000 1.218 273 W CB 1.036 30.482 29.460 -0.023 0.000 1.205 273 W HN 0.072 nan 8.180 nan 0.000 0.551 274 P HA -0.063 nan 4.420 nan 0.000 0.267 274 P C 0.851 177.922 177.300 -0.383 0.000 1.209 274 P CA 0.446 63.313 63.100 -0.389 0.000 0.763 274 P CB 0.836 32.285 31.700 -0.419 0.000 0.816 275 S N 1.552 117.157 115.700 -0.159 0.000 2.440 275 S HA -0.183 4.287 4.470 0.000 0.000 0.238 275 S C 1.594 176.127 174.600 -0.112 0.000 1.010 275 S CA 1.372 59.516 58.200 -0.093 0.000 0.972 275 S CB -1.127 62.050 63.200 -0.039 0.000 0.774 275 S HN 0.507 nan 8.310 nan 0.000 0.501 276 S N 1.059 116.670 115.700 -0.148 0.000 2.453 276 S HA 0.112 4.582 4.470 0.000 0.000 0.231 276 S C 0.684 175.201 174.600 -0.140 0.000 1.005 276 S CA 0.138 58.265 58.200 -0.121 0.000 0.949 276 S CB -0.842 62.294 63.200 -0.107 0.000 0.774 276 S HN 0.374 nan 8.310 nan 0.000 0.510 277 V N 4.662 124.424 119.914 -0.254 0.000 2.521 277 V HA 0.164 4.284 4.120 0.000 0.000 0.286 277 V C -1.176 174.889 176.094 -0.048 0.000 1.034 277 V CA -1.246 60.920 62.300 -0.222 0.000 1.045 277 V CB 0.262 31.756 31.823 -0.548 0.000 0.974 277 V HN 0.313 nan 8.190 nan 0.000 0.480 278 P HA 0.122 nan 4.420 nan 0.000 0.256 278 P C -0.188 177.154 177.300 0.070 0.000 1.335 278 P CA 0.264 63.395 63.100 0.051 0.000 0.808 278 P CB 0.258 31.993 31.700 0.059 0.000 1.305 279 V N 0.279 120.242 119.914 0.081 0.000 2.628 279 V HA 0.267 4.387 4.120 0.000 0.000 0.306 279 V C 0.371 176.454 176.094 -0.017 0.000 1.045 279 V CA -0.799 61.494 62.300 -0.013 0.000 0.905 279 V CB 2.236 33.946 31.823 -0.189 0.000 0.997 279 V HN -0.031 nan 8.190 nan 0.000 0.436 280 Q N 3.661 123.380 119.800 -0.136 0.000 2.235 280 Q HA 0.271 4.612 4.340 0.000 0.000 0.250 280 Q C -1.776 173.924 176.000 -0.499 0.000 0.909 280 Q CA -1.731 53.955 55.803 -0.195 0.000 0.910 280 Q CB 1.882 30.541 28.738 -0.131 0.000 1.223 280 Q HN 0.407 nan 8.270 nan 0.000 0.432 281 P HA -0.253 nan 4.420 nan 0.000 0.216 281 P C 0.460 177.239 177.300 -0.869 0.000 1.157 281 P CA 1.571 63.883 63.100 -1.315 0.000 0.880 281 P CB 0.340 31.461 31.700 -0.965 0.000 0.791 282 E N -0.391 119.552 120.200 -0.429 0.000 2.097 282 E HA -0.236 4.114 4.350 0.000 0.000 0.196 282 E C 2.153 178.666 176.600 -0.145 0.000 1.000 282 E CA 1.338 57.629 56.400 -0.181 0.000 0.804 282 E CB -0.896 28.763 29.700 -0.068 0.000 0.740 282 E HN 0.433 nan 8.360 nan 0.000 0.454 283 Q N -0.055 119.615 119.800 -0.217 0.000 2.079 283 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 283 Q C 2.292 178.136 176.000 -0.261 0.000 0.974 283 Q CA 1.028 56.726 55.803 -0.176 0.000 0.840 283 Q CB -0.081 28.555 28.738 -0.170 0.000 0.898 283 Q HN 0.311 nan 8.270 nan 0.000 0.430 284 L N -0.109 120.852 121.223 -0.437 0.000 2.044 284 L HA -0.085 4.255 4.340 0.000 0.000 0.205 284 L C 2.535 179.281 176.870 -0.207 0.000 1.075 284 L CA 0.860 55.469 54.840 -0.385 0.000 0.747 284 L CB -0.615 41.019 42.059 -0.708 0.000 0.903 284 L HN 0.163 nan 8.230 nan 0.000 0.435 285 A N -0.495 122.114 122.820 -0.352 0.000 1.986 285 A HA -0.224 4.096 4.320 0.000 0.000 0.220 285 A C 2.489 179.958 177.584 -0.192 0.000 1.171 285 A CA 2.258 54.120 52.037 -0.291 0.000 0.640 285 A CB -0.645 17.989 19.000 -0.611 0.000 0.811 285 A HN 0.395 nan 8.150 nan 0.000 0.451 286 S N -0.545 115.151 115.700 -0.007 0.000 2.402 286 S HA 0.076 4.546 4.470 0.000 0.000 0.229 286 S C 1.911 176.492 174.600 -0.031 0.000 1.021 286 S CA 0.859 59.179 58.200 0.200 0.000 0.974 286 S CB -0.256 63.058 63.200 0.190 0.000 0.800 286 S HN 0.787 nan 8.310 nan 0.000 0.484 287 A N 0.309 122.876 122.820 -0.422 0.000 2.276 287 A HA 0.497 4.817 4.320 0.000 0.000 0.212 287 A C 1.548 178.955 177.584 -0.295 0.000 1.230 287 A CA 0.676 52.102 52.037 -1.019 0.000 0.844 287 A CB -0.891 17.634 19.000 -0.792 0.000 0.860 287 A HN 0.793 nan 8.150 nan 0.000 0.486 288 G N -1.988 106.829 108.800 0.027 0.000 2.159 288 G HA2 -0.253 3.707 3.960 0.000 0.000 0.256 288 G HA3 -0.253 3.707 3.960 0.000 0.000 0.256 288 G C -0.070 174.748 174.900 -0.137 0.000 0.977 288 G CA 0.225 45.316 45.100 -0.015 0.000 0.652 288 G HN 0.314 nan 8.290 nan 0.000 0.531 289 F N 0.336 120.341 119.950 0.091 0.000 2.378 289 F HA 0.728 5.255 4.527 0.000 0.000 0.325 289 F C 0.652 176.561 175.800 0.181 0.000 1.097 289 F CA -0.841 57.192 58.000 0.056 0.000 1.079 289 F CB 0.881 39.880 39.000 -0.001 0.000 1.240 289 F HN 0.301 nan 8.300 nan 0.000 0.519 290 Y N -0.146 120.300 120.300 0.242 0.000 2.553 290 Y HA 0.543 5.093 4.550 0.000 0.000 0.347 290 Y C -1.578 174.192 175.900 -0.216 0.000 1.019 290 Y CA -2.056 55.998 58.100 -0.076 0.000 1.032 290 Y CB 0.392 38.792 38.460 -0.101 0.000 1.284 290 Y HN 0.511 nan 8.280 nan 0.000 0.466 291 Y N 3.426 123.260 120.300 -0.775 0.000 2.377 291 Y HA 0.325 4.875 4.550 0.000 0.000 0.330 291 Y C 1.110 176.946 175.900 -0.107 0.000 1.108 291 Y CA -0.903 56.895 58.100 -0.503 0.000 1.308 291 Y CB 1.544 39.597 38.460 -0.679 0.000 1.216 291 Y HN 0.728 nan 8.280 nan 0.000 0.518 292 V N 2.973 122.693 119.914 -0.324 0.000 2.951 292 V HA 0.232 4.352 4.120 0.000 0.000 0.255 292 V C 1.296 177.077 176.094 -0.522 0.000 1.088 292 V CA 1.360 63.485 62.300 -0.292 0.000 1.109 292 V CB -0.404 31.335 31.823 -0.141 0.000 0.724 292 V HN 1.302 nan 8.190 nan 0.000 0.471 293 G N 0.930 108.996 108.800 -1.222 0.000 2.201 293 G HA2 -0.217 3.743 3.960 0.000 0.000 0.212 293 G HA3 -0.217 3.743 3.960 0.000 0.000 0.212 293 G C 0.328 174.953 174.900 -0.457 0.000 0.994 293 G CA 0.117 44.681 45.100 -0.893 0.000 0.644 293 G HN 0.984 nan 8.290 nan 0.000 0.508 294 R N -0.142 120.169 120.500 -0.315 0.000 2.513 294 R HA 0.591 4.931 4.340 0.000 0.000 0.301 294 R C 0.597 177.018 176.300 0.202 0.000 0.968 294 R CA 0.112 56.210 56.100 -0.003 0.000 0.872 294 R CB 0.604 30.885 30.300 -0.032 0.000 1.177 294 R HN 0.021 nan 8.270 nan 0.000 0.444 295 N N 2.381 121.223 118.700 0.238 0.000 2.800 295 N HA -0.227 4.514 4.740 0.000 0.000 0.250 295 N C -0.419 175.183 175.510 0.154 0.000 1.078 295 N CA 2.134 55.274 53.050 0.150 0.000 0.804 295 N CB -0.688 37.853 38.487 0.089 0.000 1.135 295 N HN 1.103 nan 8.380 nan 0.000 0.565 296 D N -2.596 117.966 120.400 0.270 0.000 2.876 296 D HA -0.192 4.448 4.640 0.000 0.000 0.196 296 D C -1.066 175.554 176.300 0.532 0.000 1.014 296 D CA 1.298 55.367 54.000 0.116 0.000 1.012 296 D CB -1.766 38.969 40.800 -0.108 0.000 1.080 296 D HN 0.398 nan 8.370 nan 0.000 0.438 297 D N 0.813 121.497 120.400 0.474 0.000 2.434 297 D HA 0.370 5.010 4.640 0.000 0.000 0.252 297 D C 0.842 177.391 176.300 0.415 0.000 1.185 297 D CA 0.372 54.578 54.000 0.343 0.000 0.886 297 D CB 1.294 42.192 40.800 0.164 0.000 1.148 297 D HN 0.427 nan 8.370 nan 0.000 0.483 298 V N -0.283 119.807 119.914 0.293 0.000 2.628 298 V HA 0.624 4.744 4.120 0.000 0.000 0.306 298 V C -0.160 175.915 176.094 -0.032 0.000 1.045 298 V CA -0.920 61.453 62.300 0.120 0.000 0.905 298 V CB 2.133 34.025 31.823 0.115 0.000 0.997 298 V HN 0.230 nan 8.190 nan 0.000 0.436 299 K N 2.218 122.472 120.400 -0.243 0.000 2.328 299 K HA 0.648 4.968 4.320 0.000 0.000 0.246 299 K C -1.060 175.465 176.600 -0.125 0.000 0.955 299 K CA -0.516 55.628 56.287 -0.239 0.000 0.817 299 K CB 2.035 34.285 32.500 -0.417 0.000 1.208 299 K HN 0.996 nan 8.250 nan 0.000 0.432 300 C N 4.478 123.741 119.300 -0.062 0.000 2.415 300 C HA 0.249 4.710 4.460 0.000 0.000 0.369 300 C C 1.817 176.790 174.990 -0.028 0.000 1.279 300 C CA -0.747 58.126 59.018 -0.241 0.000 1.886 300 C CB -1.401 26.083 27.740 -0.426 0.000 2.468 300 C HN 0.951 nan 8.230 nan 0.000 0.553 301 F N 3.893 123.873 119.950 0.051 0.000 2.307 301 F HA -0.024 4.503 4.527 0.000 0.000 0.301 301 F C 1.784 177.583 175.800 -0.002 0.000 1.076 301 F CA 1.645 59.706 58.000 0.103 0.000 1.383 301 F CB -0.814 38.154 39.000 -0.053 0.000 1.055 301 F HN 0.619 nan 8.300 nan 0.000 0.526 302 C N 1.056 119.782 119.300 -0.956 0.000 2.823 302 C HA -0.003 4.457 4.460 0.000 0.000 0.284 302 C C 3.183 178.027 174.990 -0.243 0.000 1.358 302 C CA 0.745 59.337 59.018 -0.709 0.000 1.697 302 C CB -0.961 26.268 27.740 -0.852 0.000 2.137 302 C HN 0.759 nan 8.230 nan 0.000 0.564 303 C N 0.091 119.299 119.300 -0.154 0.000 2.522 303 C HA 0.253 4.713 4.460 0.000 0.000 0.271 303 C C 1.287 176.211 174.990 -0.109 0.000 1.425 303 C CA 0.889 59.868 59.018 -0.064 0.000 1.751 303 C CB -1.657 26.100 27.740 0.029 0.000 1.775 303 C HN 0.777 nan 8.230 nan 0.000 0.557 304 D N -0.082 120.239 120.400 -0.132 0.000 3.076 304 D HA -0.071 4.569 4.640 0.000 0.000 0.218 304 D C 0.639 176.790 176.300 -0.248 0.000 1.156 304 D CA 1.207 55.137 54.000 -0.116 0.000 0.921 304 D CB -1.337 39.435 40.800 -0.047 0.000 1.113 304 D HN 0.861 nan 8.370 nan 0.000 0.418 305 G N -0.136 108.362 108.800 -0.503 0.000 2.365 305 G HA2 0.497 4.457 3.960 0.000 0.000 0.249 305 G HA3 0.497 4.457 3.960 0.000 0.000 0.249 305 G C 0.558 175.131 174.900 -0.544 0.000 1.288 305 G CA 0.080 44.468 45.100 -1.186 0.000 0.887 305 G HN 0.391 nan 8.290 nan 0.000 0.524 306 G N 0.711 109.354 108.800 -0.262 0.000 2.379 306 G HA2 0.599 4.559 3.960 0.000 0.000 0.327 306 G HA3 0.599 4.559 3.960 0.000 0.000 0.327 306 G C -0.622 174.321 174.900 0.073 0.000 1.145 306 G CA -0.623 44.461 45.100 -0.026 0.000 0.905 306 G HN 0.616 nan 8.290 nan 0.000 0.466 307 L N 1.356 122.548 121.223 -0.051 0.000 2.388 307 L HA 0.792 5.132 4.340 0.000 0.000 0.264 307 L C 0.168 176.904 176.870 -0.223 0.000 0.998 307 L CA -1.091 53.609 54.840 -0.234 0.000 0.817 307 L CB 2.727 44.554 42.059 -0.387 0.000 1.338 307 L HN 0.903 nan 8.230 nan 0.000 0.414 308 R N 0.029 120.267 120.500 -0.436 0.000 2.870 308 R HA 0.592 4.932 4.340 0.000 0.000 0.262 308 R C -0.639 175.369 176.300 -0.487 0.000 1.112 308 R CA -0.728 55.189 56.100 -0.305 0.000 0.976 308 R CB 0.933 31.170 30.300 -0.105 0.000 1.261 308 R HN 0.534 nan 8.270 nan 0.000 0.453 309 C N -0.723 118.449 119.300 -0.213 0.000 4.350 309 C HA -0.091 4.369 4.460 0.000 0.000 0.302 309 C C -0.453 174.452 174.990 -0.140 0.000 1.390 309 C CA 0.152 59.080 59.018 -0.151 0.000 2.016 309 C CB -2.550 25.095 27.740 -0.158 0.000 1.271 309 C HN 0.647 nan 8.230 nan 0.000 0.760 310 W N 1.441 122.740 121.300 -0.003 0.000 2.505 310 W HA 0.389 5.049 4.660 0.000 0.000 0.332 310 W C 0.747 177.275 176.519 0.014 0.000 1.434 310 W CA 0.330 57.691 57.345 0.026 0.000 1.320 310 W CB 0.257 29.768 29.460 0.085 0.000 1.363 310 W HN 0.431 nan 8.180 nan 0.000 0.565 311 E N 1.429 121.772 120.200 0.237 0.000 2.239 311 E HA 0.291 4.641 4.350 0.000 0.000 0.261 311 E C -0.318 176.385 176.600 0.171 0.000 1.016 311 E CA -1.000 55.489 56.400 0.149 0.000 0.882 311 E CB 1.384 31.136 29.700 0.087 0.000 1.190 311 E HN 0.185 nan 8.360 nan 0.000 0.415 312 S N 0.024 115.793 115.700 0.115 0.000 2.537 312 S HA 0.324 4.795 4.470 0.000 0.000 0.286 312 S C 0.957 175.624 174.600 0.111 0.000 1.299 312 S CA 0.992 59.253 58.200 0.102 0.000 1.067 312 S CB -0.092 63.150 63.200 0.069 0.000 0.864 312 S HN 0.783 nan 8.310 nan 0.000 0.494 313 G N 4.064 112.934 108.800 0.117 0.000 2.199 313 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 313 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 313 G C -0.276 174.720 174.900 0.161 0.000 0.982 313 G CA 0.077 45.250 45.100 0.121 0.000 0.632 313 G HN 0.708 nan 8.290 nan 0.000 0.529 314 D N 1.431 121.958 120.400 0.211 0.000 2.434 314 D HA 0.390 5.030 4.640 0.000 0.000 0.252 314 D C -0.068 176.425 176.300 0.321 0.000 1.185 314 D CA 0.286 54.463 54.000 0.295 0.000 0.886 314 D CB 1.078 42.146 40.800 0.448 0.000 1.148 314 D HN 0.235 nan 8.370 nan 0.000 0.483 315 D N 3.335 123.925 120.400 0.317 0.000 2.359 315 D HA 0.176 4.817 4.640 0.000 0.000 0.230 315 D C -1.786 174.770 176.300 0.426 0.000 1.118 315 D CA -2.308 51.885 54.000 0.322 0.000 0.844 315 D CB 1.562 42.551 40.800 0.316 0.000 1.059 315 D HN -0.027 nan 8.370 nan 0.000 0.493 316 P HA -0.134 nan 4.420 nan 0.000 0.216 316 P C 1.179 178.818 177.300 0.565 0.000 1.154 316 P CA 1.317 64.674 63.100 0.428 0.000 0.865 316 P CB 0.055 31.803 31.700 0.080 0.000 0.789 317 W N -0.896 120.675 121.300 0.452 0.000 2.388 317 W HA -0.131 4.529 4.660 0.000 0.000 0.294 317 W C 2.227 179.100 176.519 0.590 0.000 1.212 317 W CA 0.201 57.816 57.345 0.450 0.000 1.271 317 W CB -0.736 28.835 29.460 0.185 0.000 1.126 317 W HN -0.261 nan 8.180 nan 0.000 0.535 318 V N 0.384 120.765 119.914 0.778 0.000 2.343 318 V HA -0.269 3.851 4.120 0.000 0.000 0.247 318 V C 2.176 178.503 176.094 0.388 0.000 1.051 318 V CA 1.780 64.409 62.300 0.549 0.000 1.036 318 V CB -0.762 31.299 31.823 0.398 0.000 0.654 318 V HN 0.096 nan 8.190 nan 0.000 0.451 319 E N -0.527 119.933 120.200 0.435 0.000 2.106 319 E HA -0.225 4.125 4.350 0.000 0.000 0.192 319 E C 2.081 179.023 176.600 0.569 0.000 0.984 319 E CA 1.490 58.124 56.400 0.391 0.000 0.806 319 E CB -0.459 29.460 29.700 0.366 0.000 0.750 319 E HN 0.788 nan 8.360 nan 0.000 0.458 320 H N 0.233 119.697 119.070 0.657 0.000 2.321 320 H HA -0.074 4.482 4.556 0.000 0.000 0.300 320 H C 1.990 177.649 175.328 0.553 0.000 1.087 320 H CA 1.359 57.867 56.048 0.767 0.000 1.319 320 H CB 0.236 30.466 29.762 0.781 0.000 1.379 320 H HN 0.196 nan 8.280 nan 0.000 0.501 321 A N 0.654 123.822 122.820 0.579 0.000 1.930 321 A HA -0.139 4.181 4.320 0.000 0.000 0.217 321 A C 2.224 179.862 177.584 0.090 0.000 1.175 321 A CA 1.425 53.642 52.037 0.300 0.000 0.627 321 A CB -0.375 18.755 19.000 0.218 0.000 0.815 321 A HN 0.403 nan 8.150 nan 0.000 0.443 322 K N -1.591 118.797 120.400 -0.020 0.000 2.057 322 K HA -0.171 4.150 4.320 0.000 0.000 0.206 322 K C 1.651 177.915 176.600 -0.559 0.000 1.050 322 K CA 1.779 57.837 56.287 -0.383 0.000 0.935 322 K CB -0.203 31.909 32.500 -0.646 0.000 0.715 322 K HN 0.698 nan 8.250 nan 0.000 0.439 323 W N -1.143 120.040 121.300 -0.196 0.000 2.699 323 W HA 0.190 4.850 4.660 0.000 0.000 0.265 323 W C 0.209 176.302 176.519 -0.710 0.000 1.210 323 W CA -0.601 56.409 57.345 -0.557 0.000 1.414 323 W CB 0.471 29.383 29.460 -0.914 0.000 1.043 323 W HN -0.140 nan 8.180 nan 0.000 0.599 324 F N 1.573 121.774 119.950 0.418 0.000 2.530 324 F HA 0.339 4.866 4.527 0.000 0.000 0.318 324 F C -1.659 174.306 175.800 0.274 0.000 1.356 324 F CA -2.821 55.391 58.000 0.354 0.000 1.135 324 F CB -0.097 39.172 39.000 0.448 0.000 1.315 324 F HN -0.252 nan 8.300 nan 0.000 0.549 325 P HA -0.119 nan 4.420 nan 0.000 0.226 325 P C 1.091 178.480 177.300 0.148 0.000 1.153 325 P CA 1.096 64.295 63.100 0.165 0.000 0.777 325 P CB 0.258 32.005 31.700 0.079 0.000 0.794 326 R N -1.194 119.413 120.500 0.177 0.000 2.310 326 R HA 0.097 4.437 4.340 0.000 0.000 0.202 326 R C 0.812 177.192 176.300 0.133 0.000 0.933 326 R CA -0.244 55.935 56.100 0.132 0.000 1.054 326 R CB -0.623 29.746 30.300 0.115 0.000 0.985 326 R HN 0.156 nan 8.270 nan 0.000 0.489 327 C N 2.454 121.862 119.300 0.181 0.000 2.592 327 C HA -0.010 4.450 4.460 0.000 0.000 0.408 327 C C 1.856 176.904 174.990 0.097 0.000 1.436 327 C CA -0.300 58.811 59.018 0.155 0.000 1.595 327 C CB -0.017 27.850 27.740 0.211 0.000 2.487 327 C HN 0.487 nan 8.230 nan 0.000 0.610 328 E N 3.307 123.565 120.200 0.097 0.000 2.204 328 E HA -0.134 4.216 4.350 0.000 0.000 0.194 328 E C 1.414 178.099 176.600 0.141 0.000 0.989 328 E CA 1.142 57.592 56.400 0.083 0.000 0.824 328 E CB -0.219 29.517 29.700 0.060 0.000 0.756 328 E HN 0.961 nan 8.360 nan 0.000 0.477 329 F N 1.215 121.184 119.950 0.031 0.000 2.128 329 F HA -0.132 4.395 4.527 0.000 0.000 0.295 329 F C 2.194 178.050 175.800 0.094 0.000 1.100 329 F CA 0.860 58.916 58.000 0.093 0.000 1.260 329 F CB -0.406 38.611 39.000 0.028 0.000 1.009 329 F HN 0.021 nan 8.300 nan 0.000 0.476 330 L N 0.901 122.093 121.223 -0.051 0.000 2.013 330 L HA -0.210 4.130 4.340 0.000 0.000 0.212 330 L C 2.106 178.833 176.870 -0.238 0.000 1.073 330 L CA 2.104 56.840 54.840 -0.173 0.000 0.753 330 L CB -0.907 41.024 42.059 -0.214 0.000 0.890 330 L HN 0.293 nan 8.230 nan 0.000 0.432 331 I N -0.677 119.825 120.570 -0.114 0.000 2.179 331 I HA -0.262 3.908 4.170 0.000 0.000 0.242 331 I C 2.680 178.710 176.117 -0.145 0.000 1.088 331 I CA 1.391 62.632 61.300 -0.098 0.000 1.357 331 I CB -0.399 37.576 38.000 -0.040 0.000 1.051 331 I HN 0.216 nan 8.210 nan 0.000 0.409 332 R N -0.122 120.301 120.500 -0.128 0.000 2.120 332 R HA -0.103 4.237 4.340 0.000 0.000 0.234 332 R C 2.198 178.376 176.300 -0.203 0.000 1.123 332 R CA 1.170 57.205 56.100 -0.108 0.000 0.975 332 R CB -0.124 30.188 30.300 0.020 0.000 0.866 332 R HN 0.313 nan 8.270 nan 0.000 0.446 333 M N -0.041 119.325 119.600 -0.390 0.000 2.216 333 M HA -0.018 4.463 4.480 0.000 0.000 0.264 333 M C 1.592 177.517 176.300 -0.625 0.000 1.080 333 M CA 1.543 56.526 55.300 -0.527 0.000 1.153 333 M CB -0.147 31.990 32.600 -0.772 0.000 1.356 333 M HN -0.110 nan 8.290 nan 0.000 0.432 334 K N -0.325 119.651 120.400 -0.708 0.000 2.370 334 K HA 0.360 4.681 4.320 0.000 0.000 0.194 334 K C 0.646 177.057 176.600 -0.314 0.000 1.070 334 K CA 0.663 56.527 56.287 -0.705 0.000 0.998 334 K CB 0.489 32.344 32.500 -1.076 0.000 0.911 334 K HN 0.420 nan 8.250 nan 0.000 0.533 335 G N 1.959 110.642 108.800 -0.195 0.000 2.705 335 G HA2 -0.248 3.712 3.960 0.000 0.000 0.686 335 G HA3 -0.248 3.712 3.960 0.000 0.000 0.686 335 G C 0.281 175.179 174.900 -0.003 0.000 1.285 335 G CA -0.012 45.038 45.100 -0.084 0.000 0.800 335 G HN 0.097 nan 8.290 nan 0.000 0.611 336 Q N -0.020 119.773 119.800 -0.011 0.000 2.124 336 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 336 Q C 2.419 178.425 176.000 0.010 0.000 0.977 336 Q CA 2.872 58.676 55.803 0.001 0.000 0.850 336 Q CB -0.181 28.549 28.738 -0.013 0.000 0.901 336 Q HN 0.808 nan 8.270 nan 0.000 0.429 337 E N -1.000 119.208 120.200 0.015 0.000 2.058 337 E HA -0.195 4.155 4.350 0.000 0.000 0.194 337 E C 1.693 178.315 176.600 0.036 0.000 0.997 337 E CA 1.185 57.594 56.400 0.015 0.000 0.801 337 E CB -0.325 29.383 29.700 0.014 0.000 0.746 337 E HN 0.416 nan 8.360 nan 0.000 0.450 338 F N 1.438 121.347 119.950 -0.069 0.000 2.102 338 F HA -0.234 4.293 4.527 0.000 0.000 0.298 338 F C 2.135 177.914 175.800 -0.034 0.000 1.105 338 F CA 1.194 59.157 58.000 -0.062 0.000 1.239 338 F CB -0.348 38.587 39.000 -0.109 0.000 0.991 338 F HN -0.211 nan 8.300 nan 0.000 0.474 339 V N 0.717 120.624 119.914 -0.012 0.000 2.287 339 V HA -0.333 3.787 4.120 0.000 0.000 0.248 339 V C 2.054 178.068 176.094 -0.132 0.000 1.053 339 V CA 2.315 64.566 62.300 -0.082 0.000 1.027 339 V CB -0.853 30.994 31.823 0.039 0.000 0.646 339 V HN 0.289 nan 8.190 nan 0.000 0.447 340 D N -0.626 119.722 120.400 -0.087 0.000 2.144 340 D HA -0.147 4.493 4.640 0.000 0.000 0.199 340 D C 2.251 178.478 176.300 -0.121 0.000 0.984 340 D CA 0.993 54.944 54.000 -0.082 0.000 0.834 340 D CB -0.215 40.554 40.800 -0.052 0.000 0.955 340 D HN 0.421 nan 8.370 nan 0.000 0.465 341 E N 0.563 120.667 120.200 -0.160 0.000 2.031 341 E HA -0.137 4.213 4.350 0.000 0.000 0.193 341 E C 2.142 178.607 176.600 -0.225 0.000 0.994 341 E CA 0.629 56.921 56.400 -0.180 0.000 0.800 341 E CB -0.012 29.585 29.700 -0.171 0.000 0.752 341 E HN 0.172 nan 8.360 nan 0.000 0.447 342 I N 1.490 121.871 120.570 -0.315 0.000 2.226 342 I HA -0.250 3.920 4.170 0.000 0.000 0.245 342 I C 2.463 178.530 176.117 -0.083 0.000 1.100 342 I CA 1.100 62.272 61.300 -0.213 0.000 1.374 342 I CB -1.312 36.493 38.000 -0.325 0.000 1.057 342 I HN 0.193 nan 8.210 nan 0.000 0.413 343 Q N 0.676 120.408 119.800 -0.113 0.000 2.170 343 Q HA -0.097 4.244 4.340 0.000 0.000 0.203 343 Q C 2.325 178.261 176.000 -0.107 0.000 0.976 343 Q CA 1.599 57.354 55.803 -0.080 0.000 0.858 343 Q CB -0.603 28.092 28.738 -0.071 0.000 0.907 343 Q HN 0.599 nan 8.270 nan 0.000 0.433 344 G N 0.472 109.187 108.800 -0.141 0.000 2.421 344 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 344 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 344 G C 1.524 176.278 174.900 -0.244 0.000 1.143 344 G CA 0.013 45.015 45.100 -0.164 0.000 0.784 344 G HN 0.226 nan 8.290 nan 0.000 0.541 345 R N -0.813 119.481 120.500 -0.343 0.000 2.148 345 R HA 0.015 4.355 4.340 0.000 0.000 0.223 345 R C -0.046 175.730 176.300 -0.873 0.000 1.088 345 R CA 0.641 56.359 56.100 -0.636 0.000 0.985 345 R CB -0.022 29.791 30.300 -0.812 0.000 0.880 345 R HN 0.496 nan 8.270 nan 0.000 0.451 346 Y N 0.169 120.357 120.300 -0.188 0.000 2.584 346 Y HA 0.284 4.834 4.550 0.000 0.000 0.358 346 Y C -1.887 173.886 175.900 -0.210 0.000 1.028 346 Y CA -2.128 55.848 58.100 -0.207 0.000 1.148 346 Y CB 1.246 39.552 38.460 -0.257 0.000 1.126 346 Y HN -0.028 nan 8.280 nan 0.000 0.658 347 P HA 0.071 nan 4.420 nan 0.000 0.257 347 P C 0.158 177.424 177.300 -0.056 0.000 1.325 347 P CA 0.814 63.809 63.100 -0.175 0.000 0.850 347 P CB 0.382 31.924 31.700 -0.263 0.000 1.324 348 H N -1.489 117.567 119.070 -0.023 0.000 2.750 348 H HA 0.231 4.787 4.556 0.000 0.000 0.252 348 H C 1.313 176.631 175.328 -0.016 0.000 1.176 348 H CA -0.758 55.280 56.048 -0.015 0.000 0.987 348 H CB 0.008 29.767 29.762 -0.006 0.000 1.810 348 H HN -0.087 nan 8.280 nan 0.000 0.630 349 L N 0.773 122.030 121.223 0.057 0.000 2.042 349 L HA -0.148 4.192 4.340 0.000 0.000 0.210 349 L C 2.242 179.151 176.870 0.065 0.000 1.076 349 L CA 1.168 55.994 54.840 -0.022 0.000 0.749 349 L CB -0.726 41.180 42.059 -0.255 0.000 0.893 349 L HN 0.292 nan 8.230 nan 0.000 0.432 350 L N -0.412 120.850 121.223 0.066 0.000 2.017 350 L HA -0.193 4.147 4.340 0.000 0.000 0.208 350 L C 2.314 179.222 176.870 0.064 0.000 1.073 350 L CA 1.874 56.763 54.840 0.082 0.000 0.745 350 L CB -1.335 40.760 42.059 0.060 0.000 0.894 350 L HN 0.451 nan 8.230 nan 0.000 0.432 351 E N -0.496 119.729 120.200 0.042 0.000 2.110 351 E HA -0.299 4.051 4.350 0.000 0.000 0.193 351 E C 2.097 178.714 176.600 0.029 0.000 0.988 351 E CA 1.413 57.818 56.400 0.008 0.000 0.804 351 E CB -0.022 29.642 29.700 -0.061 0.000 0.745 351 E HN 0.860 nan 8.360 nan 0.000 0.458 352 Q N 0.768 120.605 119.800 0.062 0.000 2.050 352 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 352 Q C 1.285 177.327 176.000 0.070 0.000 0.980 352 Q CA 1.450 57.296 55.803 0.070 0.000 0.840 352 Q CB -0.777 28.017 28.738 0.093 0.000 0.898 352 Q HN 0.252 nan 8.270 nan 0.000 0.424 353 L N -0.039 121.240 121.223 0.094 0.000 2.387 353 L HA 0.634 4.974 4.340 0.000 0.000 0.267 353 L C -0.796 176.102 176.870 0.046 0.000 1.197 353 L CA -0.262 54.620 54.840 0.069 0.000 1.070 353 L CB 0.223 42.327 42.059 0.076 0.000 1.349 353 L HN 0.235 nan 8.230 nan 0.000 0.422 354 L N 0.000 121.241 121.223 0.030 0.000 2.949 354 L HA 0.000 4.340 4.340 0.000 0.000 0.249 354 L CA 0.000 54.850 54.840 0.017 0.000 0.813 354 L CB 0.000 42.069 42.059 0.016 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502