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 2uvl_1_B DATA FIRST_RESID 242 DATA SEQUENCE SMRYTVSNLS MQTHAARFKT FFNWPSSVLV NPEQLASAGF YYVGNSDDVK DATA SEQUENCE CFCCDGGLRC WESGDDPWVQ HAKWFPRCEY LIRIKGQEFI RQVQA 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 242 S HA 0.000 nan 4.470 nan 0.000 0.327 242 S C 0.000 174.622 174.600 0.037 0.000 1.055 242 S CA 0.000 58.219 58.200 0.032 0.000 1.107 242 S CB 0.000 63.222 63.200 0.036 0.000 0.593 243 M N 1.659 121.292 119.600 0.056 0.000 2.326 243 M HA 0.508 4.989 4.480 0.000 0.000 0.306 243 M C -0.180 176.175 176.300 0.092 0.000 1.054 243 M CA -0.524 54.813 55.300 0.062 0.000 0.922 243 M CB 2.405 35.042 32.600 0.061 0.000 1.632 243 M HN 0.805 nan 8.290 nan 0.000 0.436 244 R N 2.173 122.704 120.500 0.052 0.000 2.537 244 R HA 0.082 4.422 4.340 0.000 0.000 0.280 244 R C -0.460 175.890 176.300 0.083 0.000 1.058 244 R CA 0.460 56.569 56.100 0.015 0.000 1.057 244 R CB 0.470 30.756 30.300 -0.025 0.000 0.973 244 R HN 0.843 nan 8.270 nan 0.000 0.438 245 Y N 0.103 120.402 120.300 -0.003 0.000 2.563 245 Y HA 0.258 4.808 4.550 0.000 0.000 0.250 245 Y C -0.095 175.801 175.900 -0.006 0.000 1.126 245 Y CA -0.457 57.640 58.100 -0.005 0.000 1.231 245 Y CB -0.031 38.425 38.460 -0.006 0.000 1.288 245 Y HN 0.440 nan 8.280 nan 0.000 0.537 246 T N 0.584 114.922 114.554 -0.360 0.000 2.874 246 T HA 0.498 4.848 4.350 0.000 0.000 0.281 246 T C 0.323 174.968 174.700 -0.091 0.000 0.994 246 T CA -0.248 61.700 62.100 -0.254 0.000 1.015 246 T CB 1.782 70.443 68.868 -0.345 0.000 1.028 246 T HN 0.542 nan 8.240 nan 0.000 0.523 247 V N 0.412 120.299 119.914 -0.046 0.000 2.740 247 V HA 0.484 4.604 4.120 0.000 0.000 0.303 247 V C 0.457 176.537 176.094 -0.024 0.000 1.054 247 V CA -0.660 61.622 62.300 -0.030 0.000 1.106 247 V CB -0.022 31.785 31.823 -0.027 0.000 0.957 247 V HN 1.170 nan 8.190 nan 0.000 0.486 248 S N 3.009 118.686 115.700 -0.038 0.000 2.578 248 S HA 0.392 4.862 4.470 0.000 0.000 0.283 248 S C 0.731 175.308 174.600 -0.038 0.000 1.195 248 S CA -0.651 57.537 58.200 -0.020 0.000 1.050 248 S CB 1.267 64.455 63.200 -0.019 0.000 1.012 248 S HN 0.768 nan 8.310 nan 0.000 0.511 249 N N 1.533 120.251 118.700 0.030 0.000 2.272 249 N HA -0.058 4.682 4.740 0.000 0.000 0.185 249 N C 1.482 177.020 175.510 0.048 0.000 1.014 249 N CA 1.056 54.148 53.050 0.071 0.000 0.870 249 N CB -0.770 37.799 38.487 0.136 0.000 0.975 249 N HN 0.666 nan 8.380 nan 0.000 0.433 250 L N 0.606 121.844 121.223 0.025 0.000 2.265 250 L HA -0.098 4.242 4.340 0.000 0.000 0.215 250 L C 2.042 178.887 176.870 -0.041 0.000 1.117 250 L CA 1.005 55.857 54.840 0.020 0.000 0.782 250 L CB -0.481 41.586 42.059 0.014 0.000 0.914 250 L HN 0.202 nan 8.230 nan 0.000 0.441 251 S N -1.433 114.212 115.700 -0.092 0.000 2.603 251 S HA 0.043 4.513 4.470 0.000 0.000 0.220 251 S C 1.390 175.867 174.600 -0.206 0.000 0.967 251 S CA 0.244 58.367 58.200 -0.129 0.000 0.920 251 S CB 0.097 63.222 63.200 -0.125 0.000 0.773 251 S HN 0.272 nan 8.310 nan 0.000 0.529 252 M N 1.163 120.605 119.600 -0.263 0.000 2.673 252 M HA 0.337 4.817 4.480 0.000 0.000 0.334 252 M C 0.997 177.005 176.300 -0.486 0.000 1.211 252 M CA 0.056 55.128 55.300 -0.380 0.000 0.962 252 M CB -0.018 32.188 32.600 -0.655 0.000 1.343 252 M HN 0.413 nan 8.290 nan 0.000 0.511 253 Q N 0.402 119.939 119.800 -0.437 0.000 2.311 253 Q HA -0.007 4.334 4.340 0.000 0.000 0.203 253 Q C 0.809 176.410 176.000 -0.666 0.000 0.954 253 Q CA 0.853 56.231 55.803 -0.707 0.000 0.885 253 Q CB 0.277 28.867 28.738 -0.247 0.000 0.963 253 Q HN 0.553 nan 8.270 nan 0.000 0.471 254 T N -3.219 111.109 114.554 -0.377 0.000 2.907 254 T HA 0.094 4.444 4.350 0.000 0.000 0.284 254 T C 0.821 175.428 174.700 -0.154 0.000 1.004 254 T CA -0.768 61.207 62.100 -0.208 0.000 1.063 254 T CB 1.592 70.402 68.868 -0.096 0.000 0.992 254 T HN 0.133 nan 8.240 nan 0.000 0.483 255 H N 2.199 121.191 119.070 -0.131 0.000 2.353 255 H HA -0.177 4.379 4.556 0.000 0.000 0.298 255 H C 2.138 177.477 175.328 0.018 0.000 1.103 255 H CA 2.363 58.383 56.048 -0.047 0.000 1.293 255 H CB -0.418 29.332 29.762 -0.020 0.000 1.372 255 H HN 0.844 nan 8.280 nan 0.000 0.501 256 A N 0.973 123.860 122.820 0.111 0.000 1.898 256 A HA -0.054 4.266 4.320 0.000 0.000 0.216 256 A C 2.750 180.387 177.584 0.088 0.000 1.181 256 A CA 1.791 53.895 52.037 0.112 0.000 0.620 256 A CB -1.045 18.000 19.000 0.076 0.000 0.819 256 A HN 0.564 nan 8.150 nan 0.000 0.442 257 A N -0.116 122.706 122.820 0.003 0.000 1.933 257 A HA -0.171 4.150 4.320 0.000 0.000 0.218 257 A C 2.260 179.830 177.584 -0.022 0.000 1.175 257 A CA 1.537 53.553 52.037 -0.034 0.000 0.628 257 A CB -0.445 18.490 19.000 -0.109 0.000 0.814 257 A HN 0.572 nan 8.150 nan 0.000 0.444 258 R N -2.088 118.397 120.500 -0.026 0.000 2.066 258 R HA -0.055 4.285 4.340 0.000 0.000 0.232 258 R C 2.028 178.470 176.300 0.237 0.000 1.131 258 R CA 1.411 57.559 56.100 0.080 0.000 0.955 258 R CB -0.573 29.767 30.300 0.066 0.000 0.851 258 R HN 0.545 nan 8.270 nan 0.000 0.432 259 F N 2.539 122.489 119.950 -0.000 0.000 2.161 259 F HA -0.222 4.305 4.527 0.000 0.000 0.300 259 F C 2.334 178.257 175.800 0.204 0.000 1.089 259 F CA 1.573 59.610 58.000 0.062 0.000 1.282 259 F CB -0.083 38.865 39.000 -0.086 0.000 1.010 259 F HN -0.168 nan 8.300 nan 0.000 0.485 260 K N -0.313 120.208 120.400 0.201 0.000 2.152 260 K HA -0.200 4.120 4.320 0.000 0.000 0.206 260 K C 2.024 178.711 176.600 0.146 0.000 1.048 260 K CA 1.821 58.184 56.287 0.126 0.000 0.933 260 K CB -0.407 32.150 32.500 0.095 0.000 0.721 260 K HN 0.486 nan 8.250 nan 0.000 0.447 261 T N -1.822 112.795 114.554 0.104 0.000 2.977 261 T HA -0.116 4.234 4.350 0.000 0.000 0.271 261 T C 1.222 175.921 174.700 -0.001 0.000 1.105 261 T CA 0.794 62.937 62.100 0.071 0.000 1.116 261 T CB -0.333 68.488 68.868 -0.078 0.000 0.878 261 T HN 0.127 nan 8.240 nan 0.000 0.509 262 F N 1.653 121.588 119.950 -0.024 0.000 2.693 262 F HA 0.301 4.829 4.527 0.000 0.000 0.303 262 F C 1.408 177.131 175.800 -0.129 0.000 1.143 262 F CA -1.487 56.401 58.000 -0.186 0.000 1.389 262 F CB -0.790 37.882 39.000 -0.547 0.000 1.060 262 F HN 0.254 nan 8.300 nan 0.000 0.535 263 F N 1.105 121.070 119.950 0.025 0.000 2.126 263 F HA -0.233 4.294 4.527 0.000 0.000 0.299 263 F C 1.725 177.578 175.800 0.089 0.000 1.096 263 F CA 1.318 59.333 58.000 0.025 0.000 1.255 263 F CB -0.870 38.143 39.000 0.021 0.000 0.997 263 F HN 0.067 nan 8.300 nan 0.000 0.479 264 N N -0.490 117.686 118.700 -0.873 0.000 2.279 264 N HA -0.075 4.665 4.740 0.000 0.000 0.226 264 N C -0.261 175.148 175.510 -0.168 0.000 1.126 264 N CA -0.578 52.164 53.050 -0.514 0.000 0.846 264 N CB -1.078 36.967 38.487 -0.738 0.000 1.050 264 N HN 0.659 nan 8.380 nan 0.000 0.502 265 W N 2.943 124.022 121.300 -0.369 0.000 2.397 265 W HA 0.156 4.816 4.660 0.000 0.000 0.327 265 W C -2.241 174.105 176.519 -0.288 0.000 1.421 265 W CA -1.179 55.875 57.345 -0.485 0.000 1.288 265 W CB 0.542 29.820 29.460 -0.304 0.000 1.312 265 W HN 0.031 nan 8.180 nan 0.000 0.559 266 P HA -0.112 nan 4.420 nan 0.000 0.262 266 P C 0.909 177.959 177.300 -0.418 0.000 1.182 266 P CA 0.647 63.457 63.100 -0.483 0.000 0.761 266 P CB 0.747 32.126 31.700 -0.534 0.000 0.795 267 S N 1.458 117.031 115.700 -0.212 0.000 2.419 267 S HA -0.185 4.285 4.470 0.000 0.000 0.235 267 S C 1.719 176.240 174.600 -0.131 0.000 1.019 267 S CA 1.403 59.528 58.200 -0.126 0.000 0.982 267 S CB -1.176 61.982 63.200 -0.070 0.000 0.789 267 S HN 0.534 nan 8.310 nan 0.000 0.490 268 S N 0.897 116.498 115.700 -0.166 0.000 2.453 268 S HA 0.101 4.571 4.470 0.000 0.000 0.231 268 S C 0.641 175.150 174.600 -0.151 0.000 1.005 268 S CA 0.158 58.278 58.200 -0.134 0.000 0.949 268 S CB -0.752 62.372 63.200 -0.127 0.000 0.774 268 S HN 0.340 nan 8.310 nan 0.000 0.510 269 V N 3.307 123.057 119.914 -0.273 0.000 2.405 269 V HA 0.249 4.370 4.120 0.000 0.000 0.264 269 V C 0.336 176.398 176.094 -0.053 0.000 1.048 269 V CA -0.171 61.982 62.300 -0.245 0.000 0.966 269 V CB 0.541 31.970 31.823 -0.657 0.000 1.015 269 V HN 0.476 nan 8.190 nan 0.000 0.477 270 L N 6.205 127.452 121.223 0.039 0.000 2.934 270 L HA 0.375 4.715 4.340 0.000 0.000 0.233 270 L C -0.474 176.467 176.870 0.119 0.000 1.358 270 L CA 0.048 54.931 54.840 0.073 0.000 1.233 270 L CB -0.056 42.035 42.059 0.055 0.000 1.594 270 L HN 0.414 nan 8.230 nan 0.000 0.439 271 V N -0.506 119.500 119.914 0.153 0.000 2.760 271 V HA 0.288 4.408 4.120 0.000 0.000 0.309 271 V C -0.101 175.995 176.094 0.003 0.000 1.077 271 V CA -0.842 61.503 62.300 0.076 0.000 0.910 271 V CB 2.589 34.427 31.823 0.025 0.000 1.008 271 V HN 0.338 nan 8.190 nan 0.000 0.424 272 N N 4.660 123.305 118.700 -0.093 0.000 2.488 272 N HA 0.262 5.002 4.740 0.000 0.000 0.274 272 N C -1.840 173.414 175.510 -0.427 0.000 1.111 272 N CA -1.573 51.383 53.050 -0.156 0.000 0.974 272 N CB 2.321 40.768 38.487 -0.066 0.000 1.089 272 N HN 0.275 nan 8.380 nan 0.000 0.465 273 P HA -0.156 nan 4.420 nan 0.000 0.217 273 P C 0.885 177.822 177.300 -0.604 0.000 1.148 273 P CA 1.138 63.547 63.100 -1.152 0.000 0.828 273 P CB 0.431 31.539 31.700 -0.986 0.000 0.783 274 E N -0.136 119.984 120.200 -0.133 0.000 2.038 274 E HA -0.239 4.111 4.350 0.000 0.000 0.195 274 E C 1.993 178.577 176.600 -0.026 0.000 1.000 274 E CA 1.694 58.127 56.400 0.055 0.000 0.803 274 E CB -0.673 29.070 29.700 0.072 0.000 0.750 274 E HN 0.111 nan 8.360 nan 0.000 0.448 275 Q N -0.273 119.463 119.800 -0.106 0.000 2.123 275 Q HA 0.045 4.385 4.340 0.000 0.000 0.199 275 Q C 2.255 178.126 176.000 -0.215 0.000 0.966 275 Q CA 0.983 56.729 55.803 -0.095 0.000 0.845 275 Q CB -0.140 28.570 28.738 -0.047 0.000 0.907 275 Q HN 0.310 nan 8.270 nan 0.000 0.439 276 L N -0.348 120.643 121.223 -0.387 0.000 1.994 276 L HA -0.210 4.130 4.340 0.000 0.000 0.208 276 L C 2.307 179.064 176.870 -0.188 0.000 1.071 276 L CA 1.341 55.949 54.840 -0.387 0.000 0.745 276 L CB -0.701 40.804 42.059 -0.924 0.000 0.892 276 L HN 0.235 nan 8.230 nan 0.000 0.431 277 A N -0.809 121.816 122.820 -0.324 0.000 1.908 277 A HA -0.210 4.110 4.320 0.000 0.000 0.218 277 A C 2.481 179.994 177.584 -0.117 0.000 1.181 277 A CA 2.149 54.071 52.037 -0.192 0.000 0.627 277 A CB -0.699 18.088 19.000 -0.355 0.000 0.818 277 A HN 0.405 nan 8.150 nan 0.000 0.445 278 S N -0.152 115.563 115.700 0.025 0.000 2.382 278 S HA -0.034 4.436 4.470 0.000 0.000 0.228 278 S C 2.005 176.597 174.600 -0.014 0.000 1.027 278 S CA 1.104 59.462 58.200 0.264 0.000 0.991 278 S CB -0.352 63.019 63.200 0.286 0.000 0.823 278 S HN 0.804 nan 8.310 nan 0.000 0.469 279 A N 0.096 122.613 122.820 -0.506 0.000 2.238 279 A HA 0.493 4.813 4.320 0.000 0.000 0.208 279 A C 1.628 178.974 177.584 -0.397 0.000 1.177 279 A CA 0.874 52.215 52.037 -1.159 0.000 0.804 279 A CB -0.663 17.802 19.000 -0.891 0.000 0.823 279 A HN 0.834 nan 8.150 nan 0.000 0.482 280 G N -2.246 106.469 108.800 -0.143 0.000 2.179 280 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 280 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 280 G C -0.078 174.766 174.900 -0.094 0.000 0.990 280 G CA -0.059 44.982 45.100 -0.099 0.000 0.646 280 G HN 0.292 nan 8.290 nan 0.000 0.517 281 F N 0.993 121.033 119.950 0.151 0.000 2.379 281 F HA 0.716 5.243 4.527 0.000 0.000 0.332 281 F C 0.623 176.594 175.800 0.285 0.000 1.096 281 F CA -1.016 57.067 58.000 0.139 0.000 1.105 281 F CB 0.742 39.773 39.000 0.051 0.000 1.189 281 F HN 0.299 nan 8.300 nan 0.000 0.515 282 Y N 0.280 120.753 120.300 0.287 0.000 2.545 282 Y HA 0.580 5.130 4.550 0.000 0.000 0.348 282 Y C -1.514 174.276 175.900 -0.184 0.000 1.002 282 Y CA -2.035 56.071 58.100 0.009 0.000 1.039 282 Y CB 0.597 39.045 38.460 -0.020 0.000 1.271 282 Y HN 0.523 nan 8.280 nan 0.000 0.467 283 Y N 3.505 123.341 120.300 -0.773 0.000 2.359 283 Y HA 0.350 4.900 4.550 0.001 0.000 0.334 283 Y C 0.863 176.632 175.900 -0.219 0.000 1.058 283 Y CA -1.304 56.423 58.100 -0.622 0.000 1.244 283 Y CB 1.572 39.492 38.460 -0.900 0.000 1.187 283 Y HN 0.712 nan 8.280 nan 0.000 0.510 284 V N 3.317 123.043 119.914 -0.314 0.000 3.649 284 V HA 0.317 4.437 4.120 0.000 0.000 0.275 284 V C 1.229 177.002 176.094 -0.534 0.000 1.281 284 V CA 0.844 62.956 62.300 -0.313 0.000 1.143 284 V CB -0.365 31.349 31.823 -0.182 0.000 0.892 284 V HN 1.273 nan 8.190 nan 0.000 0.441 285 G N 1.020 109.045 108.800 -1.293 0.000 2.217 285 G HA2 -0.285 3.676 3.960 0.000 0.000 0.246 285 G HA3 -0.285 3.676 3.960 0.000 0.000 0.246 285 G C -0.034 174.530 174.900 -0.560 0.000 0.990 285 G CA 0.275 44.741 45.100 -1.056 0.000 0.627 285 G HN 0.685 nan 8.290 nan 0.000 0.522 286 N N 0.629 119.118 118.700 -0.352 0.000 2.437 286 N HA 0.536 5.276 4.740 0.000 0.000 0.259 286 N C 0.615 176.174 175.510 0.082 0.000 0.983 286 N CA 0.379 53.377 53.050 -0.086 0.000 0.937 286 N CB 1.708 40.157 38.487 -0.063 0.000 1.122 286 N HN 0.507 nan 8.380 nan 0.000 0.499 287 S N 2.419 118.175 115.700 0.094 0.000 4.114 287 S HA -0.292 4.178 4.470 0.000 0.000 0.618 287 S C 0.061 174.711 174.600 0.083 0.000 1.937 287 S CA 1.907 60.145 58.200 0.063 0.000 4.228 287 S CB -1.033 62.181 63.200 0.023 0.000 0.216 287 S HN 0.933 nan 8.310 nan 0.000 0.528 288 D N 1.393 121.823 120.400 0.050 0.000 2.670 288 D HA 0.338 4.978 4.640 0.000 0.000 0.255 288 D C -0.925 175.639 176.300 0.441 0.000 1.286 288 D CA -0.332 53.679 54.000 0.019 0.000 0.830 288 D CB -0.491 40.203 40.800 -0.176 0.000 1.065 288 D HN 0.316 nan 8.370 nan 0.000 0.486 289 D N 1.010 121.652 120.400 0.402 0.000 2.348 289 D HA 0.231 4.871 4.640 0.000 0.000 0.253 289 D C 0.535 177.045 176.300 0.350 0.000 1.161 289 D CA -0.167 54.010 54.000 0.294 0.000 0.876 289 D CB 1.954 42.826 40.800 0.121 0.000 1.160 289 D HN 0.196 nan 8.370 nan 0.000 0.459 290 V N -0.543 119.524 119.914 0.256 0.000 2.864 290 V HA 0.667 4.787 4.120 0.000 0.000 0.314 290 V C -0.431 175.642 176.094 -0.036 0.000 1.073 290 V CA -0.895 61.452 62.300 0.078 0.000 0.956 290 V CB 2.380 34.242 31.823 0.064 0.000 1.023 290 V HN 0.265 nan 8.190 nan 0.000 0.435 291 K N 1.783 122.042 120.400 -0.235 0.000 2.375 291 K HA 0.616 4.937 4.320 0.000 0.000 0.249 291 K C -1.227 175.350 176.600 -0.039 0.000 0.942 291 K CA -0.501 55.655 56.287 -0.218 0.000 0.806 291 K CB 2.095 34.332 32.500 -0.439 0.000 1.227 291 K HN 0.992 nan 8.250 nan 0.000 0.430 292 C N 4.173 123.510 119.300 0.062 0.000 2.514 292 C HA 0.226 4.687 4.460 0.000 0.000 0.392 292 C C 1.828 176.852 174.990 0.056 0.000 1.294 292 C CA -0.664 58.325 59.018 -0.049 0.000 1.957 292 C CB -1.284 26.300 27.740 -0.261 0.000 2.541 292 C HN 0.944 nan 8.230 nan 0.000 0.569 293 F N 3.890 123.907 119.950 0.112 0.000 2.333 293 F HA 0.032 4.559 4.527 0.000 0.000 0.300 293 F C 1.772 177.584 175.800 0.021 0.000 1.083 293 F CA 1.509 59.585 58.000 0.126 0.000 1.395 293 F CB -0.773 38.220 39.000 -0.011 0.000 1.056 293 F HN 0.610 nan 8.300 nan 0.000 0.529 294 C N 0.883 119.596 119.300 -0.979 0.000 2.823 294 C HA 0.025 4.485 4.460 0.000 0.000 0.284 294 C C 3.112 177.931 174.990 -0.285 0.000 1.358 294 C CA 0.768 59.327 59.018 -0.763 0.000 1.697 294 C CB -0.923 26.292 27.740 -0.876 0.000 2.137 294 C HN 0.753 nan 8.230 nan 0.000 0.564 295 C N -0.061 119.118 119.300 -0.202 0.000 2.618 295 C HA 0.306 4.766 4.460 0.000 0.000 0.264 295 C C 1.229 176.119 174.990 -0.166 0.000 1.334 295 C CA 0.790 59.738 59.018 -0.117 0.000 1.731 295 C CB -1.381 26.336 27.740 -0.039 0.000 1.852 295 C HN 0.747 nan 8.230 nan 0.000 0.566 296 D N 0.191 120.487 120.400 -0.172 0.000 3.059 296 D HA -0.075 4.565 4.640 0.000 0.000 0.220 296 D C 0.679 176.814 176.300 -0.276 0.000 1.169 296 D CA 1.282 55.192 54.000 -0.150 0.000 0.902 296 D CB -1.335 39.417 40.800 -0.080 0.000 1.116 296 D HN 0.861 nan 8.370 nan 0.000 0.417 297 G N -0.336 108.117 108.800 -0.577 0.000 2.441 297 G HA2 0.492 4.453 3.960 0.000 0.000 0.243 297 G HA3 0.492 4.453 3.960 0.000 0.000 0.243 297 G C 0.544 175.179 174.900 -0.442 0.000 1.281 297 G CA 0.102 44.529 45.100 -1.122 0.000 0.854 297 G HN 0.411 nan 8.290 nan 0.000 0.560 298 G N 0.512 109.239 108.800 -0.122 0.000 2.416 298 G HA2 0.580 4.540 3.960 0.000 0.000 0.324 298 G HA3 0.580 4.540 3.960 0.000 0.000 0.324 298 G C -0.644 174.290 174.900 0.057 0.000 1.194 298 G CA -0.627 44.471 45.100 -0.005 0.000 0.922 298 G HN 0.602 nan 8.290 nan 0.000 0.467 299 L N 1.893 123.108 121.223 -0.013 0.000 2.386 299 L HA 0.746 5.086 4.340 0.000 0.000 0.271 299 L C 0.342 177.150 176.870 -0.103 0.000 0.993 299 L CA -1.043 53.673 54.840 -0.207 0.000 0.819 299 L CB 2.475 44.314 42.059 -0.367 0.000 1.294 299 L HN 0.857 nan 8.230 nan 0.000 0.414 300 R N 0.418 120.742 120.500 -0.293 0.000 3.003 300 R HA 0.630 4.970 4.340 0.000 0.000 0.251 300 R C -0.513 175.582 176.300 -0.343 0.000 1.265 300 R CA -0.763 55.258 56.100 -0.131 0.000 1.026 300 R CB 0.846 31.122 30.300 -0.039 0.000 1.307 300 R HN 0.525 nan 8.270 nan 0.000 0.475 301 C N -0.453 118.774 119.300 -0.121 0.000 4.300 301 C HA -0.087 4.373 4.460 0.000 0.000 0.304 301 C C -0.641 174.269 174.990 -0.132 0.000 1.367 301 C CA 0.037 58.985 59.018 -0.116 0.000 2.032 301 C CB -2.583 25.066 27.740 -0.151 0.000 1.285 301 C HN 0.608 nan 8.230 nan 0.000 0.737 302 W N 1.263 122.559 121.300 -0.006 0.000 2.253 302 W HA 0.454 5.114 4.660 0.000 0.000 0.322 302 W C 0.692 177.225 176.519 0.022 0.000 1.342 302 W CA 0.179 57.545 57.345 0.034 0.000 1.218 302 W CB 0.386 29.912 29.460 0.110 0.000 1.205 302 W HN 0.390 nan 8.180 nan 0.000 0.551 303 E N 1.594 121.935 120.200 0.236 0.000 2.221 303 E HA 0.278 4.628 4.350 0.000 0.000 0.268 303 E C -0.166 176.537 176.600 0.172 0.000 0.933 303 E CA -0.880 55.609 56.400 0.149 0.000 0.809 303 E CB 1.449 31.201 29.700 0.087 0.000 1.190 303 E HN 0.377 nan 8.360 nan 0.000 0.406 304 S N 0.742 116.513 115.700 0.118 0.000 2.573 304 S HA 0.110 4.580 4.470 0.000 0.000 0.297 304 S C 1.184 175.853 174.600 0.115 0.000 1.280 304 S CA 0.225 58.488 58.200 0.105 0.000 1.061 304 S CB 0.367 63.609 63.200 0.070 0.000 0.812 304 S HN 0.946 nan 8.310 nan 0.000 0.500 305 G N 1.781 110.654 108.800 0.121 0.000 2.205 305 G HA2 -0.245 3.715 3.960 0.000 0.000 0.261 305 G HA3 -0.245 3.715 3.960 0.000 0.000 0.261 305 G C -0.242 174.755 174.900 0.161 0.000 0.980 305 G CA 0.167 45.340 45.100 0.122 0.000 0.632 305 G HN 0.859 nan 8.290 nan 0.000 0.533 306 D N 1.348 121.877 120.400 0.214 0.000 2.487 306 D HA 0.363 5.003 4.640 0.000 0.000 0.243 306 D C 0.099 176.585 176.300 0.310 0.000 1.154 306 D CA 0.325 54.499 54.000 0.290 0.000 0.876 306 D CB 0.870 41.944 40.800 0.456 0.000 1.161 306 D HN 0.250 nan 8.370 nan 0.000 0.478 307 D N 3.446 124.030 120.400 0.305 0.000 2.359 307 D HA 0.171 4.811 4.640 0.000 0.000 0.230 307 D C -1.884 174.676 176.300 0.433 0.000 1.118 307 D CA -2.273 51.922 54.000 0.327 0.000 0.844 307 D CB 1.539 42.529 40.800 0.316 0.000 1.059 307 D HN -0.013 nan 8.370 nan 0.000 0.493 308 P HA -0.097 nan 4.420 nan 0.000 0.217 308 P C 1.117 178.764 177.300 0.579 0.000 1.148 308 P CA 1.151 64.555 63.100 0.507 0.000 0.828 308 P CB 0.091 31.906 31.700 0.192 0.000 0.783 309 W N -0.953 120.634 121.300 0.478 0.000 2.381 309 W HA -0.119 4.541 4.660 0.000 0.000 0.301 309 W C 2.256 179.114 176.519 0.565 0.000 1.205 309 W CA 0.267 57.880 57.345 0.446 0.000 1.285 309 W CB -0.902 28.683 29.460 0.208 0.000 1.133 309 W HN -0.280 nan 8.180 nan 0.000 0.521 310 V N 0.363 120.729 119.914 0.753 0.000 2.343 310 V HA -0.316 3.804 4.120 0.000 0.000 0.247 310 V C 2.367 178.700 176.094 0.397 0.000 1.051 310 V CA 1.634 64.241 62.300 0.513 0.000 1.036 310 V CB -0.841 31.182 31.823 0.333 0.000 0.654 310 V HN 0.184 nan 8.190 nan 0.000 0.451 311 Q N -0.709 119.355 119.800 0.441 0.000 2.124 311 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 311 Q C 2.134 178.455 176.000 0.534 0.000 0.977 311 Q CA 1.934 57.970 55.803 0.389 0.000 0.850 311 Q CB -0.560 28.360 28.738 0.302 0.000 0.901 311 Q HN 0.800 nan 8.270 nan 0.000 0.429 312 H N 0.149 119.600 119.070 0.635 0.000 2.352 312 H HA -0.106 4.450 4.556 0.000 0.000 0.299 312 H C 1.883 177.513 175.328 0.503 0.000 1.097 312 H CA 1.328 57.812 56.048 0.727 0.000 1.311 312 H CB 0.304 30.491 29.762 0.709 0.000 1.377 312 H HN 0.312 nan 8.280 nan 0.000 0.504 313 A N 0.585 123.746 122.820 0.569 0.000 1.929 313 A HA -0.118 4.202 4.320 0.000 0.000 0.216 313 A C 2.200 179.845 177.584 0.100 0.000 1.176 313 A CA 1.288 53.518 52.037 0.322 0.000 0.628 313 A CB -0.365 18.795 19.000 0.267 0.000 0.816 313 A HN 0.412 nan 8.150 nan 0.000 0.444 314 K N -1.357 119.047 120.400 0.007 0.000 2.009 314 K HA -0.204 4.116 4.320 0.000 0.000 0.210 314 K C 1.710 178.042 176.600 -0.447 0.000 1.049 314 K CA 1.992 58.099 56.287 -0.300 0.000 0.929 314 K CB -0.266 31.970 32.500 -0.440 0.000 0.714 314 K HN 0.662 nan 8.250 nan 0.000 0.440 315 W N -1.013 120.141 121.300 -0.243 0.000 2.683 315 W HA 0.161 4.822 4.660 0.000 0.000 0.267 315 W C 0.179 176.289 176.519 -0.682 0.000 1.243 315 W CA -0.473 56.498 57.345 -0.622 0.000 1.380 315 W CB 0.486 29.267 29.460 -1.132 0.000 1.063 315 W HN -0.095 nan 8.180 nan 0.000 0.599 316 F N 0.807 121.005 119.950 0.413 0.000 2.564 316 F HA 0.333 4.860 4.527 0.001 0.000 0.329 316 F C -1.787 174.183 175.800 0.284 0.000 1.458 316 F CA -2.844 55.365 58.000 0.349 0.000 1.117 316 F CB -0.038 39.213 39.000 0.418 0.000 1.383 316 F HN -0.262 nan 8.300 nan 0.000 0.571 317 P HA -0.100 nan 4.420 nan 0.000 0.230 317 P C 0.953 178.353 177.300 0.166 0.000 1.158 317 P CA 1.058 64.272 63.100 0.190 0.000 0.769 317 P CB 0.235 31.992 31.700 0.095 0.000 0.807 318 R N -1.272 119.340 120.500 0.186 0.000 2.317 318 R HA 0.124 4.464 4.340 0.000 0.000 0.208 318 R C 0.763 177.143 176.300 0.132 0.000 0.914 318 R CA -0.270 55.911 56.100 0.136 0.000 1.060 318 R CB -0.598 29.774 30.300 0.120 0.000 1.015 318 R HN 0.148 nan 8.270 nan 0.000 0.498 319 C N 2.242 121.649 119.300 0.178 0.000 2.633 319 C HA 0.028 4.488 4.460 0.000 0.000 0.415 319 C C 1.795 176.830 174.990 0.075 0.000 1.393 319 C CA -0.390 58.713 59.018 0.141 0.000 1.700 319 C CB 0.209 28.074 27.740 0.208 0.000 2.541 319 C HN 0.501 nan 8.230 nan 0.000 0.603 320 E N 3.116 123.351 120.200 0.058 0.000 2.150 320 E HA -0.143 4.208 4.350 0.000 0.000 0.193 320 E C 1.400 178.040 176.600 0.067 0.000 0.985 320 E CA 1.332 57.762 56.400 0.050 0.000 0.814 320 E CB -0.369 29.358 29.700 0.045 0.000 0.752 320 E HN 0.996 nan 8.360 nan 0.000 0.466 321 Y N 1.617 121.887 120.300 -0.051 0.000 2.114 321 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 321 Y C 2.306 178.223 175.900 0.029 0.000 1.143 321 Y CA 1.338 59.437 58.100 -0.001 0.000 1.135 321 Y CB -0.559 37.858 38.460 -0.070 0.000 0.980 321 Y HN 0.032 nan 8.280 nan 0.000 0.499 322 L N 0.643 121.806 121.223 -0.099 0.000 1.990 322 L HA -0.267 4.073 4.340 0.000 0.000 0.213 322 L C 2.304 179.078 176.870 -0.160 0.000 1.072 322 L CA 2.049 56.794 54.840 -0.158 0.000 0.755 322 L CB -1.071 40.878 42.059 -0.184 0.000 0.889 322 L HN 0.423 nan 8.230 nan 0.000 0.432 323 I N -0.768 119.758 120.570 -0.073 0.000 2.118 323 I HA -0.363 3.807 4.170 0.000 0.000 0.241 323 I C 2.760 178.811 176.117 -0.109 0.000 1.070 323 I CA 1.844 63.112 61.300 -0.055 0.000 1.327 323 I CB -0.409 37.587 38.000 -0.006 0.000 1.034 323 I HN 0.332 nan 8.210 nan 0.000 0.405 324 R N 0.842 121.273 120.500 -0.116 0.000 2.096 324 R HA -0.176 4.165 4.340 0.000 0.000 0.235 324 R C 2.170 178.351 176.300 -0.198 0.000 1.127 324 R CA 1.530 57.562 56.100 -0.114 0.000 0.968 324 R CB 0.061 30.331 30.300 -0.049 0.000 0.861 324 R HN 0.262 nan 8.270 nan 0.000 0.440 325 I N 0.407 120.769 120.570 -0.347 0.000 2.429 325 I HA -0.098 4.072 4.170 0.000 0.000 0.247 325 I C 1.745 177.558 176.117 -0.506 0.000 1.099 325 I CA 1.233 62.271 61.300 -0.438 0.000 1.422 325 I CB -0.600 37.033 38.000 -0.612 0.000 1.112 325 I HN 0.094 nan 8.210 nan 0.000 0.430 326 K N 0.584 120.638 120.400 -0.577 0.000 2.335 326 K HA 0.314 4.634 4.320 0.000 0.000 0.195 326 K C 0.798 177.226 176.600 -0.286 0.000 1.058 326 K CA 0.673 56.583 56.287 -0.628 0.000 0.988 326 K CB 0.404 32.320 32.500 -0.973 0.000 0.880 326 K HN 0.347 nan 8.250 nan 0.000 0.513 327 G N 1.664 110.368 108.800 -0.160 0.000 2.712 327 G HA2 -0.241 3.719 3.960 0.000 0.000 0.686 327 G HA3 -0.241 3.719 3.960 0.000 0.000 0.686 327 G C 0.187 175.109 174.900 0.037 0.000 1.321 327 G CA -0.323 44.746 45.100 -0.051 0.000 0.813 327 G HN 0.152 nan 8.290 nan 0.000 0.599 328 Q N -0.334 119.482 119.800 0.027 0.000 2.230 328 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 328 Q C 2.361 178.385 176.000 0.040 0.000 0.963 328 Q CA 1.391 57.218 55.803 0.039 0.000 0.866 328 Q CB 0.106 28.856 28.738 0.020 0.000 0.931 328 Q HN 0.777 nan 8.270 nan 0.000 0.452 329 E N 0.482 120.706 120.200 0.040 0.000 2.058 329 E HA -0.227 4.123 4.350 0.000 0.000 0.194 329 E C 1.694 178.326 176.600 0.054 0.000 0.997 329 E CA 1.023 57.442 56.400 0.033 0.000 0.801 329 E CB -0.117 29.599 29.700 0.028 0.000 0.746 329 E HN 0.313 nan 8.360 nan 0.000 0.450 330 F N 1.301 121.219 119.950 -0.054 0.000 2.095 330 F HA -0.206 4.321 4.527 0.000 0.000 0.298 330 F C 1.983 177.767 175.800 -0.026 0.000 1.104 330 F CA 1.659 59.628 58.000 -0.051 0.000 1.232 330 F CB -0.187 38.759 39.000 -0.091 0.000 0.987 330 F HN 0.011 nan 8.300 nan 0.000 0.475 331 I N 0.207 120.807 120.570 0.051 0.000 2.179 331 I HA -0.310 3.860 4.170 0.000 0.000 0.242 331 I C 2.578 178.621 176.117 -0.122 0.000 1.088 331 I CA 1.501 62.780 61.300 -0.035 0.000 1.357 331 I CB -0.565 37.487 38.000 0.086 0.000 1.051 331 I HN 0.075 nan 8.210 nan 0.000 0.409 332 R N 0.241 120.697 120.500 -0.074 0.000 2.091 332 R HA -0.260 4.081 4.340 0.000 0.000 0.238 332 R C 2.345 178.573 176.300 -0.119 0.000 1.136 332 R CA 1.691 57.745 56.100 -0.076 0.000 0.959 332 R CB -0.422 29.852 30.300 -0.044 0.000 0.856 332 R HN 0.312 nan 8.270 nan 0.000 0.437 333 Q N 0.385 120.092 119.800 -0.155 0.000 2.077 333 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 333 Q C 2.021 177.883 176.000 -0.231 0.000 0.989 333 Q CA 1.720 57.415 55.803 -0.179 0.000 0.853 333 Q CB -0.055 28.565 28.738 -0.197 0.000 0.907 333 Q HN 0.145 nan 8.270 nan 0.000 0.418 334 V N 0.346 120.050 119.914 -0.351 0.000 2.358 334 V HA -0.220 3.900 4.120 0.000 0.000 0.246 334 V C 2.168 178.139 176.094 -0.206 0.000 1.047 334 V CA 1.703 63.814 62.300 -0.314 0.000 1.035 334 V CB -0.483 31.095 31.823 -0.409 0.000 0.658 334 V HN 0.419 nan 8.190 nan 0.000 0.452 335 Q N -0.438 119.256 119.800 -0.176 0.000 2.364 335 Q HA 0.068 4.409 4.340 0.000 0.000 0.207 335 Q C 0.822 176.747 176.000 -0.125 0.000 0.970 335 Q CA 1.101 56.818 55.803 -0.143 0.000 0.888 335 Q CB -0.038 28.637 28.738 -0.105 0.000 0.951 335 Q HN 0.691 nan 8.270 nan 0.000 0.469 336 A N 0.000 122.751 122.820 -0.115 0.000 2.254 336 A HA 0.000 4.320 4.320 0.000 0.000 0.244 336 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 336 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486