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 3cm2_1_I DATA FIRST_RESID 254 DATA SEQUENCE TNLPRNPSMA DYEARIFTFG TWIYSVNKEQ LARAGFYALG EGDKVKCFHC DATA SEQUENCE GGGLTDWKPS EDPWEQHAKW YPGCKYLLEQ KGQEYINNIH LTHSLEECLV DATA SEQUENCE RT 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 254 T HA 0.000 nan 4.350 nan 0.000 0.228 254 T C 0.000 174.722 174.700 0.037 0.000 1.109 254 T CA 0.000 62.116 62.100 0.027 0.000 1.349 254 T CB 0.000 68.878 68.868 0.016 0.000 0.612 255 N N 2.485 121.217 118.700 0.054 0.000 2.536 255 N HA 0.220 4.960 4.740 -0.000 0.000 0.286 255 N C -0.798 174.769 175.510 0.096 0.000 1.577 255 N CA -0.398 52.706 53.050 0.091 0.000 0.883 255 N CB 0.612 39.174 38.487 0.125 0.000 1.390 255 N HN 0.295 nan 8.380 nan 0.000 0.491 256 L N 2.275 123.495 121.223 -0.004 0.000 2.439 256 L HA 0.280 4.620 4.340 -0.000 0.000 0.269 256 L C -1.649 175.021 176.870 -0.334 0.000 1.179 256 L CA -1.321 53.473 54.840 -0.077 0.000 0.828 256 L CB -0.185 41.850 42.059 -0.040 0.000 1.106 256 L HN 0.057 nan 8.230 nan 0.000 0.467 257 P HA 0.058 nan 4.420 nan 0.000 0.262 257 P C 0.182 177.327 177.300 -0.257 0.000 1.199 257 P CA 0.020 62.726 63.100 -0.657 0.000 0.763 257 P CB 0.458 32.073 31.700 -0.142 0.000 0.790 258 R N 2.301 122.659 120.500 -0.236 0.000 2.148 258 R HA -0.049 4.291 4.340 -0.000 0.000 0.227 258 R C 0.837 177.132 176.300 -0.008 0.000 1.103 258 R CA 0.923 56.971 56.100 -0.087 0.000 0.983 258 R CB -0.009 30.251 30.300 -0.066 0.000 0.874 258 R HN 0.420 nan 8.270 nan 0.000 0.451 259 N N -0.320 118.411 118.700 0.051 0.000 2.841 259 N HA 0.163 4.903 4.740 -0.000 0.000 0.257 259 N C -2.406 173.147 175.510 0.072 0.000 1.396 259 N CA -2.140 50.943 53.050 0.055 0.000 0.823 259 N CB 1.386 39.912 38.487 0.065 0.000 1.162 259 N HN -0.184 nan 8.380 nan 0.000 0.503 260 P HA -0.089 nan 4.420 nan 0.000 0.225 260 P C 1.240 178.510 177.300 -0.050 0.000 1.148 260 P CA 0.918 64.038 63.100 0.032 0.000 0.779 260 P CB 0.278 31.984 31.700 0.010 0.000 0.780 261 S N -1.649 113.996 115.700 -0.091 0.000 2.428 261 S HA -0.040 4.430 4.470 -0.000 0.000 0.230 261 S C 1.618 176.086 174.600 -0.220 0.000 1.014 261 S CA 0.844 58.958 58.200 -0.142 0.000 0.957 261 S CB -0.874 62.242 63.200 -0.140 0.000 0.784 261 S HN -0.043 nan 8.310 nan 0.000 0.499 262 M N 1.348 120.784 119.600 -0.273 0.000 2.505 262 M HA 0.403 4.883 4.480 -0.000 0.000 0.230 262 M C 2.007 177.915 176.300 -0.654 0.000 1.153 262 M CA 0.276 55.343 55.300 -0.388 0.000 0.997 262 M CB -1.042 31.272 32.600 -0.477 0.000 1.606 262 M HN 0.551 nan 8.290 nan 0.000 0.481 263 A N 0.055 122.494 122.820 -0.634 0.000 1.972 263 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 263 A C 1.134 178.313 177.584 -0.675 0.000 1.169 263 A CA 1.132 52.600 52.037 -0.947 0.000 0.635 263 A CB -0.326 18.492 19.000 -0.303 0.000 0.810 263 A HN 0.402 nan 8.150 nan 0.000 0.446 264 D N -2.160 118.020 120.400 -0.367 0.000 2.256 264 D HA 0.169 4.809 4.640 -0.000 0.000 0.250 264 D C 0.695 176.914 176.300 -0.135 0.000 1.093 264 D CA -0.467 53.423 54.000 -0.182 0.000 0.882 264 D CB 0.718 41.453 40.800 -0.108 0.000 1.185 264 D HN 0.305 nan 8.370 nan 0.000 0.437 265 Y N 4.048 124.269 120.300 -0.131 0.000 2.151 265 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 265 Y C 1.934 177.819 175.900 -0.025 0.000 1.166 265 Y CA 1.984 60.050 58.100 -0.057 0.000 1.163 265 Y CB 0.172 38.630 38.460 -0.004 0.000 0.974 265 Y HN 0.567 nan 8.280 nan 0.000 0.511 266 E N -0.046 120.140 120.200 -0.023 0.000 2.033 266 E HA -0.326 4.024 4.350 -0.000 0.000 0.199 266 E C 2.395 178.921 176.600 -0.124 0.000 1.011 266 E CA 1.334 57.685 56.400 -0.082 0.000 0.815 266 E CB -0.481 29.204 29.700 -0.025 0.000 0.755 266 E HN 0.599 nan 8.360 nan 0.000 0.451 267 A N 1.243 123.985 122.820 -0.130 0.000 1.948 267 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 267 A C 2.066 179.614 177.584 -0.060 0.000 1.177 267 A CA 1.652 53.615 52.037 -0.123 0.000 0.636 267 A CB -0.465 18.429 19.000 -0.176 0.000 0.815 267 A HN 0.147 nan 8.150 nan 0.000 0.449 268 R N -0.669 119.764 120.500 -0.111 0.000 2.062 268 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 268 R C 2.099 178.447 176.300 0.080 0.000 1.125 268 R CA 1.490 57.581 56.100 -0.014 0.000 0.966 268 R CB -0.641 29.663 30.300 0.008 0.000 0.861 268 R HN 0.719 nan 8.270 nan 0.000 0.433 269 I N -1.377 119.116 120.570 -0.129 0.000 2.335 269 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 269 I C 2.148 178.335 176.117 0.117 0.000 1.129 269 I CA 1.410 62.681 61.300 -0.048 0.000 1.402 269 I CB -0.729 37.083 38.000 -0.313 0.000 1.069 269 I HN -0.027 nan 8.210 nan 0.000 0.424 270 F N 2.581 122.495 119.950 -0.060 0.000 2.126 270 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 270 F C 2.750 178.529 175.800 -0.034 0.000 1.096 270 F CA 2.268 60.243 58.000 -0.041 0.000 1.255 270 F CB -0.378 38.581 39.000 -0.068 0.000 0.997 270 F HN 0.281 nan 8.300 nan 0.000 0.479 271 T N -2.358 112.162 114.554 -0.057 0.000 2.977 271 T HA -0.205 4.145 4.350 -0.000 0.000 0.271 271 T C 1.276 175.745 174.700 -0.385 0.000 1.105 271 T CA 0.995 62.946 62.100 -0.249 0.000 1.116 271 T CB -1.093 67.621 68.868 -0.257 0.000 0.878 271 T HN 0.273 nan 8.240 nan 0.000 0.509 272 F N 1.545 121.401 119.950 -0.156 0.000 2.663 272 F HA 0.476 5.003 4.527 -0.000 0.000 0.299 272 F C 2.231 178.017 175.800 -0.023 0.000 1.143 272 F CA -0.711 57.212 58.000 -0.130 0.000 1.387 272 F CB -0.491 38.287 39.000 -0.370 0.000 1.019 272 F HN 0.237 nan 8.300 nan 0.000 0.523 273 G N 0.851 109.635 108.800 -0.027 0.000 2.802 273 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.222 273 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.222 273 G C 1.261 176.189 174.900 0.047 0.000 1.248 273 G CA 1.645 46.700 45.100 -0.076 0.000 0.787 273 G HN 0.362 nan 8.290 nan 0.000 0.643 274 T N -3.404 111.193 114.554 0.072 0.000 3.273 274 T HA 0.305 4.655 4.350 -0.000 0.000 0.242 274 T C 0.012 174.798 174.700 0.142 0.000 1.228 274 T CA -0.654 61.489 62.100 0.071 0.000 1.173 274 T CB -0.200 68.670 68.868 0.003 0.000 1.134 274 T HN 0.354 nan 8.240 nan 0.000 0.635 275 W N 3.624 124.935 121.300 0.018 0.000 2.368 275 W HA 0.311 4.971 4.660 -0.000 0.000 0.316 275 W C 0.479 176.963 176.519 -0.058 0.000 1.375 275 W CA -0.989 56.395 57.345 0.065 0.000 1.261 275 W CB 0.467 30.030 29.460 0.172 0.000 1.298 275 W HN 0.642 nan 8.180 nan 0.000 0.539 276 I N 3.434 123.618 120.570 -0.644 0.000 4.025 276 I HA 0.222 4.392 4.170 -0.000 0.000 0.336 276 I C -0.892 174.737 176.117 -0.815 0.000 1.390 276 I CA -0.376 60.522 61.300 -0.671 0.000 1.099 276 I CB -0.221 37.364 38.000 -0.691 0.000 1.049 276 I HN 0.133 nan 8.210 nan 0.000 0.394 277 Y N 0.410 120.317 120.300 -0.655 0.000 2.453 277 Y HA 0.437 4.987 4.550 -0.000 0.000 0.326 277 Y C 1.759 177.583 175.900 -0.128 0.000 1.186 277 Y CA -0.550 57.291 58.100 -0.432 0.000 1.200 277 Y CB 1.544 39.635 38.460 -0.615 0.000 1.247 277 Y HN -0.157 nan 8.280 nan 0.000 0.482 278 S N 0.162 115.942 115.700 0.132 0.000 2.402 278 S HA -0.048 4.422 4.470 -0.000 0.000 0.229 278 S C 0.490 175.169 174.600 0.132 0.000 1.021 278 S CA 0.427 58.694 58.200 0.112 0.000 0.974 278 S CB -0.118 63.142 63.200 0.101 0.000 0.800 278 S HN 0.331 nan 8.310 nan 0.000 0.484 279 V N 4.100 124.107 119.914 0.156 0.000 2.470 279 V HA 0.088 4.208 4.120 -0.000 0.000 0.276 279 V C 0.606 176.740 176.094 0.066 0.000 1.040 279 V CA -0.710 61.613 62.300 0.039 0.000 1.008 279 V CB 0.407 32.101 31.823 -0.214 0.000 0.990 279 V HN 0.435 nan 8.190 nan 0.000 0.477 280 N N 5.395 124.072 118.700 -0.039 0.000 2.454 280 N HA -0.002 4.738 4.740 -0.000 0.000 0.260 280 N C 1.369 176.675 175.510 -0.340 0.000 1.218 280 N CA -0.077 52.920 53.050 -0.089 0.000 0.904 280 N CB 0.843 39.293 38.487 -0.062 0.000 1.065 280 N HN 0.838 nan 8.380 nan 0.000 0.462 281 K N 3.231 123.347 120.400 -0.474 0.000 2.097 281 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 281 K C 0.873 176.985 176.600 -0.813 0.000 1.049 281 K CA 1.337 56.987 56.287 -1.061 0.000 0.933 281 K CB -0.004 31.906 32.500 -0.983 0.000 0.717 281 K HN 0.460 nan 8.250 nan 0.000 0.442 282 E N 1.391 121.371 120.200 -0.366 0.000 2.072 282 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 282 E C 2.221 178.764 176.600 -0.094 0.000 0.985 282 E CA 1.358 57.681 56.400 -0.128 0.000 0.801 282 E CB -0.066 29.639 29.700 0.009 0.000 0.750 282 E HN 0.392 nan 8.360 nan 0.000 0.452 283 Q N 0.042 119.749 119.800 -0.154 0.000 2.050 283 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 283 Q C 2.207 178.072 176.000 -0.225 0.000 0.980 283 Q CA 1.134 56.856 55.803 -0.135 0.000 0.840 283 Q CB -0.134 28.541 28.738 -0.105 0.000 0.898 283 Q HN 0.273 nan 8.270 nan 0.000 0.424 284 L N -0.161 120.847 121.223 -0.359 0.000 1.990 284 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 284 L C 2.492 179.296 176.870 -0.111 0.000 1.072 284 L CA 1.312 55.968 54.840 -0.308 0.000 0.755 284 L CB -0.644 40.988 42.059 -0.712 0.000 0.889 284 L HN 0.262 nan 8.230 nan 0.000 0.432 285 A N -0.252 122.423 122.820 -0.243 0.000 1.902 285 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 285 A C 2.363 180.057 177.584 0.183 0.000 1.181 285 A CA 1.537 53.573 52.037 -0.001 0.000 0.623 285 A CB -0.504 18.392 19.000 -0.173 0.000 0.818 285 A HN 0.316 nan 8.150 nan 0.000 0.443 286 R N -0.654 119.974 120.500 0.214 0.000 2.120 286 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 286 R C 2.129 178.445 176.300 0.027 0.000 1.123 286 R CA 1.008 57.241 56.100 0.221 0.000 0.975 286 R CB -0.335 30.054 30.300 0.149 0.000 0.866 286 R HN 0.497 nan 8.270 nan 0.000 0.446 287 A N -0.343 122.220 122.820 -0.428 0.000 2.206 287 A HA 0.151 4.471 4.320 -0.000 0.000 0.211 287 A C 1.395 178.748 177.584 -0.386 0.000 1.158 287 A CA 1.017 52.359 52.037 -1.158 0.000 0.761 287 A CB -0.055 18.320 19.000 -1.042 0.000 0.801 287 A HN 0.471 nan 8.150 nan 0.000 0.473 288 G N -2.533 106.239 108.800 -0.047 0.000 2.179 288 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 288 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 288 G C -0.076 174.800 174.900 -0.041 0.000 0.990 288 G CA -0.069 45.056 45.100 0.042 0.000 0.646 288 G HN 0.281 nan 8.290 nan 0.000 0.517 289 F N 0.828 120.862 119.950 0.139 0.000 2.371 289 F HA 0.717 5.244 4.527 -0.000 0.000 0.329 289 F C 0.663 176.605 175.800 0.237 0.000 1.107 289 F CA -0.865 57.186 58.000 0.086 0.000 1.137 289 F CB 0.731 39.739 39.000 0.014 0.000 1.214 289 F HN 0.287 nan 8.300 nan 0.000 0.536 290 Y N -0.283 120.176 120.300 0.265 0.000 2.553 290 Y HA 0.847 5.397 4.550 -0.000 0.000 0.347 290 Y C -0.755 174.967 175.900 -0.296 0.000 1.019 290 Y CA -2.252 55.813 58.100 -0.058 0.000 1.032 290 Y CB 0.613 39.033 38.460 -0.067 0.000 1.284 290 Y HN 0.748 nan 8.280 nan 0.000 0.466 291 A N 3.193 125.555 122.820 -0.763 0.000 2.340 291 A HA 0.446 4.766 4.320 -0.000 0.000 0.268 291 A C 0.428 177.926 177.584 -0.144 0.000 1.100 291 A CA -0.691 51.018 52.037 -0.547 0.000 0.803 291 A CB 0.277 18.797 19.000 -0.801 0.000 1.043 291 A HN 1.041 nan 8.150 nan 0.000 0.488 292 L N 1.730 122.925 121.223 -0.047 0.000 2.307 292 L HA 0.199 4.539 4.340 -0.000 0.000 0.211 292 L C 1.552 178.441 176.870 0.031 0.000 1.099 292 L CA 1.050 55.901 54.840 0.017 0.000 0.816 292 L CB -0.290 41.769 42.059 0.001 0.000 0.952 292 L HN 1.175 nan 8.230 nan 0.000 0.455 293 G N 1.246 110.074 108.800 0.047 0.000 2.270 293 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.224 293 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.224 293 G C -0.035 174.893 174.900 0.048 0.000 1.079 293 G CA -0.028 45.104 45.100 0.053 0.000 0.807 293 G HN 0.404 nan 8.290 nan 0.000 0.492 294 E N -0.216 120.016 120.200 0.054 0.000 2.646 294 E HA 0.474 4.824 4.350 -0.000 0.000 0.336 294 E C 0.974 177.582 176.600 0.013 0.000 1.027 294 E CA 0.273 56.691 56.400 0.029 0.000 0.765 294 E CB 0.182 29.889 29.700 0.011 0.000 1.545 294 E HN 1.765 nan 8.360 nan 0.000 0.382 295 G N 4.455 113.273 108.800 0.030 0.000 2.582 295 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.288 295 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.288 295 G C 0.347 175.099 174.900 -0.248 0.000 1.247 295 G CA 0.568 45.649 45.100 -0.033 0.000 0.972 295 G HN 0.709 nan 8.290 nan 0.000 0.557 296 D N 0.885 120.936 120.400 -0.581 0.000 2.358 296 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 296 D C 0.671 177.023 176.300 0.086 0.000 1.123 296 D CA 0.095 53.779 54.000 -0.527 0.000 0.833 296 D CB -0.146 40.151 40.800 -0.838 0.000 0.946 296 D HN 0.615 nan 8.370 nan 0.000 0.505 297 K N 0.604 121.023 120.400 0.031 0.000 2.472 297 K HA 0.228 4.548 4.320 -0.000 0.000 0.280 297 K C 0.202 176.840 176.600 0.064 0.000 1.028 297 K CA -0.002 56.306 56.287 0.035 0.000 1.045 297 K CB 1.189 33.678 32.500 -0.019 0.000 0.902 297 K HN 0.143 nan 8.250 nan 0.000 0.478 298 V N -0.302 119.627 119.914 0.025 0.000 3.102 298 V HA 0.621 4.741 4.120 -0.000 0.000 0.312 298 V C -0.801 175.208 176.094 -0.141 0.000 1.135 298 V CA -1.100 61.150 62.300 -0.084 0.000 1.022 298 V CB 2.141 33.935 31.823 -0.048 0.000 1.056 298 V HN 0.649 nan 8.190 nan 0.000 0.436 299 K N 0.805 121.049 120.400 -0.260 0.000 2.469 299 K HA 0.595 4.915 4.320 -0.000 0.000 0.254 299 K C -1.368 175.182 176.600 -0.085 0.000 0.939 299 K CA -0.471 55.677 56.287 -0.231 0.000 0.812 299 K CB 2.164 34.377 32.500 -0.478 0.000 1.301 299 K HN 1.057 nan 8.250 nan 0.000 0.433 300 C N 4.130 123.434 119.300 0.007 0.000 2.514 300 C HA 0.231 4.691 4.460 -0.000 0.000 0.392 300 C C 1.873 176.895 174.990 0.053 0.000 1.294 300 C CA -0.561 58.371 59.018 -0.143 0.000 1.957 300 C CB -1.190 26.363 27.740 -0.310 0.000 2.541 300 C HN 0.935 nan 8.230 nan 0.000 0.569 301 F N 3.396 123.423 119.950 0.127 0.000 2.365 301 F HA -0.007 4.520 4.527 -0.000 0.000 0.300 301 F C 2.032 177.881 175.800 0.081 0.000 1.090 301 F CA 1.827 59.947 58.000 0.202 0.000 1.408 301 F CB -0.758 38.288 39.000 0.077 0.000 1.060 301 F HN 0.818 nan 8.300 nan 0.000 0.534 302 H N 0.327 118.877 119.070 -0.866 0.000 2.406 302 H HA 0.040 4.596 4.556 -0.000 0.000 0.304 302 H C 2.069 177.250 175.328 -0.245 0.000 1.042 302 H CA 1.662 57.293 56.048 -0.695 0.000 1.360 302 H CB -0.021 29.212 29.762 -0.881 0.000 1.448 302 H HN 0.453 nan 8.280 nan 0.000 0.553 303 C N -0.520 118.772 119.300 -0.014 0.000 2.799 303 C HA 0.479 4.939 4.460 -0.000 0.000 0.267 303 C C 1.745 176.687 174.990 -0.080 0.000 1.257 303 C CA 0.436 59.462 59.018 0.014 0.000 1.702 303 C CB -0.397 27.405 27.740 0.103 0.000 1.934 303 C HN 0.708 nan 8.230 nan 0.000 0.594 304 G N 0.865 109.608 108.800 -0.095 0.000 2.187 304 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.261 304 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.261 304 G C 0.448 175.208 174.900 -0.232 0.000 1.000 304 G CA 0.325 45.364 45.100 -0.100 0.000 0.718 304 G HN 1.273 nan 8.290 nan 0.000 0.519 305 G N -0.170 108.374 108.800 -0.427 0.000 2.378 305 G HA2 0.648 4.608 3.960 -0.000 0.000 0.255 305 G HA3 0.648 4.608 3.960 -0.000 0.000 0.255 305 G C 0.482 175.102 174.900 -0.466 0.000 1.270 305 G CA 0.511 44.987 45.100 -1.040 0.000 0.876 305 G HN 1.192 nan 8.290 nan 0.000 0.521 306 G N 0.284 108.917 108.800 -0.278 0.000 2.416 306 G HA2 0.587 4.547 3.960 -0.000 0.000 0.329 306 G HA3 0.587 4.547 3.960 -0.000 0.000 0.329 306 G C -1.371 173.494 174.900 -0.058 0.000 1.173 306 G CA -0.491 44.556 45.100 -0.088 0.000 0.929 306 G HN 0.511 nan 8.290 nan 0.000 0.475 307 L N 0.948 122.077 121.223 -0.156 0.000 2.455 307 L HA 0.739 5.079 4.340 -0.000 0.000 0.264 307 L C 0.220 176.916 176.870 -0.290 0.000 0.968 307 L CA -0.570 54.048 54.840 -0.369 0.000 0.827 307 L CB 2.128 43.863 42.059 -0.541 0.000 1.317 307 L HN 0.716 nan 8.230 nan 0.000 0.407 308 T N -0.732 113.566 114.554 -0.425 0.000 2.865 308 T HA 0.489 4.839 4.350 -0.000 0.000 0.294 308 T C -0.788 173.683 174.700 -0.381 0.000 1.119 308 T CA -0.685 61.255 62.100 -0.267 0.000 1.007 308 T CB 1.849 70.601 68.868 -0.194 0.000 1.225 308 T HN 0.537 nan 8.240 nan 0.000 0.515 309 D N -0.231 120.054 120.400 -0.192 0.000 2.718 309 D HA -0.133 4.507 4.640 -0.000 0.000 0.242 309 D C -1.251 174.965 176.300 -0.140 0.000 1.123 309 D CA 0.266 54.178 54.000 -0.146 0.000 0.690 309 D CB -1.242 39.465 40.800 -0.154 0.000 1.059 309 D HN 0.510 nan 8.370 nan 0.000 0.429 310 W N 1.804 123.041 121.300 -0.105 0.000 2.253 310 W HA 0.289 4.949 4.660 -0.000 0.000 0.322 310 W C 1.210 177.727 176.519 -0.004 0.000 1.342 310 W CA -0.410 56.910 57.345 -0.042 0.000 1.218 310 W CB 0.554 30.002 29.460 -0.019 0.000 1.205 310 W HN -0.168 nan 8.180 nan 0.000 0.551 311 K N 4.263 124.802 120.400 0.231 0.000 2.202 311 K HA 0.136 4.456 4.320 -0.000 0.000 0.264 311 K C -1.504 175.225 176.600 0.215 0.000 1.010 311 K CA -1.900 54.493 56.287 0.176 0.000 0.940 311 K CB 0.143 32.718 32.500 0.126 0.000 0.983 311 K HN 0.109 nan 8.250 nan 0.000 0.475 312 P HA -0.165 nan 4.420 nan 0.000 0.218 312 P C 1.056 178.438 177.300 0.138 0.000 1.148 312 P CA 1.350 64.533 63.100 0.138 0.000 0.822 312 P CB 0.239 31.998 31.700 0.098 0.000 0.784 313 S N -1.946 113.836 115.700 0.137 0.000 2.470 313 S HA -0.001 4.469 4.470 -0.000 0.000 0.225 313 S C 0.802 175.505 174.600 0.171 0.000 1.006 313 S CA 0.023 58.301 58.200 0.130 0.000 0.934 313 S CB -0.819 62.444 63.200 0.105 0.000 0.778 313 S HN 0.164 nan 8.310 nan 0.000 0.517 314 E N 1.875 122.215 120.200 0.233 0.000 2.392 314 E HA 0.199 4.549 4.350 -0.000 0.000 0.264 314 E C -0.979 175.832 176.600 0.352 0.000 1.024 314 E CA -0.001 56.586 56.400 0.311 0.000 0.903 314 E CB 0.386 30.320 29.700 0.389 0.000 0.963 314 E HN 0.340 nan 8.360 nan 0.000 0.432 315 D N 3.215 123.832 120.400 0.362 0.000 2.280 315 D HA 0.152 4.792 4.640 -0.000 0.000 0.236 315 D C -1.977 174.616 176.300 0.488 0.000 1.082 315 D CA -2.240 51.975 54.000 0.358 0.000 0.834 315 D CB 1.374 42.373 40.800 0.331 0.000 1.100 315 D HN 0.018 nan 8.370 nan 0.000 0.486 316 P HA -0.164 nan 4.420 nan 0.000 0.217 316 P C 0.879 178.526 177.300 0.579 0.000 1.162 316 P CA 1.422 64.770 63.100 0.413 0.000 0.901 316 P CB 0.027 31.747 31.700 0.033 0.000 0.793 317 W N 0.036 121.618 121.300 0.469 0.000 2.358 317 W HA -0.107 4.553 4.660 -0.000 0.000 0.303 317 W C 2.507 179.350 176.519 0.539 0.000 1.208 317 W CA 0.670 58.281 57.345 0.445 0.000 1.274 317 W CB -0.488 29.119 29.460 0.245 0.000 1.138 317 W HN 0.043 nan 8.180 nan 0.000 0.515 318 E N -0.205 120.423 120.200 0.714 0.000 2.047 318 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 318 E C 2.224 179.079 176.600 0.425 0.000 0.987 318 E CA 1.023 57.723 56.400 0.500 0.000 0.799 318 E CB -0.268 29.651 29.700 0.364 0.000 0.752 318 E HN 0.214 nan 8.360 nan 0.000 0.449 319 Q N -0.039 120.053 119.800 0.487 0.000 2.084 319 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 319 Q C 1.985 178.350 176.000 0.608 0.000 0.978 319 Q CA 1.428 57.510 55.803 0.466 0.000 0.844 319 Q CB -0.640 28.307 28.738 0.349 0.000 0.898 319 Q HN 0.561 nan 8.270 nan 0.000 0.426 320 H N -0.042 119.418 119.070 0.651 0.000 2.353 320 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 320 H C 1.804 177.446 175.328 0.522 0.000 1.103 320 H CA 1.247 57.712 56.048 0.696 0.000 1.293 320 H CB 0.327 30.481 29.762 0.652 0.000 1.372 320 H HN 0.312 nan 8.280 nan 0.000 0.501 321 A N 0.594 123.762 122.820 0.580 0.000 1.930 321 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 321 A C 2.227 179.957 177.584 0.244 0.000 1.176 321 A CA 1.065 53.333 52.037 0.386 0.000 0.632 321 A CB -0.305 18.917 19.000 0.371 0.000 0.819 321 A HN 0.381 nan 8.150 nan 0.000 0.445 322 K N -1.252 119.174 120.400 0.043 0.000 2.002 322 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 322 K C 1.783 178.160 176.600 -0.372 0.000 1.048 322 K CA 1.840 57.882 56.287 -0.408 0.000 0.930 322 K CB -0.276 31.862 32.500 -0.604 0.000 0.714 322 K HN 0.633 nan 8.250 nan 0.000 0.438 323 W N -0.708 120.472 121.300 -0.200 0.000 2.539 323 W HA 0.025 4.685 4.660 -0.000 0.000 0.281 323 W C 0.337 176.490 176.519 -0.610 0.000 1.220 323 W CA 0.166 57.186 57.345 -0.542 0.000 1.332 323 W CB 0.300 29.207 29.460 -0.922 0.000 1.095 323 W HN 0.028 nan 8.180 nan 0.000 0.571 324 Y N 0.014 120.583 120.300 0.449 0.000 2.473 324 Y HA 0.257 4.806 4.550 -0.000 0.000 0.345 324 Y C -1.696 174.378 175.900 0.290 0.000 0.932 324 Y CA -1.922 56.397 58.100 0.365 0.000 1.124 324 Y CB 0.091 38.800 38.460 0.415 0.000 1.162 324 Y HN -0.199 nan 8.280 nan 0.000 0.629 325 P HA -0.111 nan 4.420 nan 0.000 0.228 325 P C 1.423 178.794 177.300 0.119 0.000 1.151 325 P CA 1.290 64.500 63.100 0.182 0.000 0.770 325 P CB 0.285 32.007 31.700 0.037 0.000 0.786 326 G N -0.643 108.248 108.800 0.153 0.000 2.813 326 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.209 326 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.209 326 G C 0.435 175.402 174.900 0.112 0.000 1.150 326 G CA -0.191 44.974 45.100 0.109 0.000 0.785 326 G HN 0.374 nan 8.290 nan 0.000 0.535 327 C N 1.167 120.554 119.300 0.144 0.000 2.596 327 C HA 0.223 4.683 4.460 -0.000 0.000 0.414 327 C C 2.173 177.169 174.990 0.010 0.000 1.396 327 C CA -0.126 58.961 59.018 0.114 0.000 1.698 327 C CB 0.400 28.229 27.740 0.148 0.000 2.572 327 C HN 0.569 nan 8.230 nan 0.000 0.604 328 K N 3.388 123.770 120.400 -0.029 0.000 2.155 328 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 328 K C 1.540 177.994 176.600 -0.242 0.000 1.052 328 K CA 1.454 57.660 56.287 -0.135 0.000 0.948 328 K CB -0.255 32.183 32.500 -0.104 0.000 0.728 328 K HN 0.927 nan 8.250 nan 0.000 0.448 329 Y N 1.288 121.280 120.300 -0.514 0.000 2.220 329 Y HA -0.191 4.359 4.550 -0.000 0.000 0.291 329 Y C 1.889 177.712 175.900 -0.128 0.000 1.129 329 Y CA 1.185 59.078 58.100 -0.345 0.000 1.161 329 Y CB -0.354 37.887 38.460 -0.366 0.000 0.997 329 Y HN 0.064 nan 8.280 nan 0.000 0.522 330 L N -0.092 121.016 121.223 -0.192 0.000 2.042 330 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 330 L C 2.213 178.929 176.870 -0.258 0.000 1.076 330 L CA 1.751 56.448 54.840 -0.238 0.000 0.749 330 L CB -1.094 40.809 42.059 -0.259 0.000 0.893 330 L HN 0.408 nan 8.230 nan 0.000 0.432 331 L N -0.396 120.721 121.223 -0.177 0.000 2.046 331 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 331 L C 2.338 179.098 176.870 -0.184 0.000 1.077 331 L CA 1.818 56.574 54.840 -0.141 0.000 0.747 331 L CB -0.721 41.288 42.059 -0.084 0.000 0.896 331 L HN 0.403 nan 8.230 nan 0.000 0.432 332 E N -1.374 118.701 120.200 -0.209 0.000 2.208 332 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 332 E C 2.008 178.447 176.600 -0.267 0.000 0.988 332 E CA 0.659 56.944 56.400 -0.191 0.000 0.828 332 E CB 0.071 29.693 29.700 -0.131 0.000 0.763 332 E HN 0.538 nan 8.360 nan 0.000 0.478 333 Q N -0.060 119.485 119.800 -0.424 0.000 2.250 333 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 333 Q C 1.571 177.219 176.000 -0.587 0.000 0.941 333 Q CA 0.852 56.352 55.803 -0.504 0.000 0.872 333 Q CB 0.430 28.774 28.738 -0.657 0.000 0.965 333 Q HN 0.067 nan 8.270 nan 0.000 0.480 334 K N -0.823 119.208 120.400 -0.616 0.000 2.436 334 K HA 0.276 4.596 4.320 -0.000 0.000 0.198 334 K C 0.672 177.078 176.600 -0.323 0.000 1.174 334 K CA 0.785 56.665 56.287 -0.678 0.000 0.951 334 K CB 1.200 33.064 32.500 -1.059 0.000 1.040 334 K HN 0.208 nan 8.250 nan 0.000 0.536 335 G N 1.885 110.558 108.800 -0.212 0.000 2.730 335 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.686 335 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.686 335 G C 0.369 175.256 174.900 -0.022 0.000 1.343 335 G CA -0.107 44.933 45.100 -0.100 0.000 0.826 335 G HN 0.111 nan 8.290 nan 0.000 0.582 336 Q N 0.145 119.934 119.800 -0.018 0.000 2.077 336 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 336 Q C 2.432 178.444 176.000 0.020 0.000 0.989 336 Q CA 2.181 57.983 55.803 -0.001 0.000 0.853 336 Q CB -0.005 28.725 28.738 -0.013 0.000 0.907 336 Q HN 0.823 nan 8.270 nan 0.000 0.418 337 E N -0.045 120.169 120.200 0.023 0.000 2.072 337 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 337 E C 1.751 178.377 176.600 0.043 0.000 0.985 337 E CA 1.046 57.460 56.400 0.023 0.000 0.801 337 E CB -0.217 29.492 29.700 0.016 0.000 0.750 337 E HN 0.359 nan 8.360 nan 0.000 0.452 338 Y N 1.394 121.662 120.300 -0.052 0.000 2.128 338 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 338 Y C 1.958 177.856 175.900 -0.003 0.000 1.154 338 Y CA 1.658 59.730 58.100 -0.046 0.000 1.149 338 Y CB -0.088 38.307 38.460 -0.108 0.000 0.976 338 Y HN -0.050 nan 8.280 nan 0.000 0.505 339 I N 0.228 120.874 120.570 0.127 0.000 2.202 339 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 339 I C 1.879 178.019 176.117 0.039 0.000 1.091 339 I CA 1.370 62.727 61.300 0.095 0.000 1.368 339 I CB -0.527 37.539 38.000 0.110 0.000 1.058 339 I HN 0.273 nan 8.210 nan 0.000 0.410 340 N N 1.028 119.735 118.700 0.011 0.000 2.244 340 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 340 N C 1.461 176.976 175.510 0.009 0.000 1.016 340 N CA 1.200 54.255 53.050 0.010 0.000 0.866 340 N CB -0.681 37.801 38.487 -0.009 0.000 0.980 340 N HN 0.486 nan 8.380 nan 0.000 0.430 341 N N 0.651 119.323 118.700 -0.047 0.000 2.120 341 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 341 N C 1.497 176.963 175.510 -0.074 0.000 1.024 341 N CA 0.590 53.597 53.050 -0.072 0.000 0.852 341 N CB 0.063 38.480 38.487 -0.116 0.000 1.003 341 N HN 0.099 nan 8.380 nan 0.000 0.424 342 I N 1.006 121.496 120.570 -0.133 0.000 2.163 342 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 342 I C 1.873 177.988 176.117 -0.005 0.000 1.085 342 I CA 1.751 63.000 61.300 -0.085 0.000 1.347 342 I CB -1.414 36.491 38.000 -0.158 0.000 1.044 342 I HN 0.216 nan 8.210 nan 0.000 0.408 343 H N 0.431 119.469 119.070 -0.053 0.000 2.357 343 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 343 H C 2.328 177.655 175.328 -0.001 0.000 1.082 343 H CA 1.242 57.262 56.048 -0.047 0.000 1.342 343 H CB -0.209 29.510 29.762 -0.072 0.000 1.389 343 H HN 0.173 nan 8.280 nan 0.000 0.511 344 L N -0.460 120.818 121.223 0.091 0.000 2.042 344 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 344 L C 2.334 179.214 176.870 0.015 0.000 1.076 344 L CA 1.687 56.550 54.840 0.039 0.000 0.749 344 L CB -0.528 41.540 42.059 0.014 0.000 0.893 344 L HN 0.328 nan 8.230 nan 0.000 0.432 345 T N -2.171 112.386 114.554 0.005 0.000 2.759 345 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 345 T C 1.717 176.359 174.700 -0.097 0.000 1.042 345 T CA 1.597 63.668 62.100 -0.048 0.000 1.140 345 T CB -0.349 68.479 68.868 -0.067 0.000 0.864 345 T HN 0.387 nan 8.240 nan 0.000 0.455 346 H N 0.790 119.788 119.070 -0.120 0.000 2.363 346 H HA 0.096 4.652 4.556 -0.000 0.000 0.301 346 H C 2.683 177.951 175.328 -0.099 0.000 1.074 346 H CA 1.454 57.418 56.048 -0.140 0.000 1.354 346 H CB -0.270 29.349 29.762 -0.239 0.000 1.397 346 H HN 0.220 nan 8.280 nan 0.000 0.516 347 S N 0.476 116.199 115.700 0.040 0.000 2.359 347 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 347 S C 2.212 176.805 174.600 -0.011 0.000 1.035 347 S CA 0.954 59.162 58.200 0.013 0.000 1.018 347 S CB -0.372 62.841 63.200 0.022 0.000 0.876 347 S HN 0.298 nan 8.310 nan 0.000 0.448 348 L N 1.555 122.766 121.223 -0.021 0.000 2.017 348 L HA -0.136 4.203 4.340 -0.000 0.000 0.208 348 L C 2.858 179.700 176.870 -0.046 0.000 1.073 348 L CA 1.755 56.576 54.840 -0.032 0.000 0.745 348 L CB -0.494 41.544 42.059 -0.036 0.000 0.894 348 L HN 0.372 nan 8.230 nan 0.000 0.432 349 E N 0.156 120.312 120.200 -0.073 0.000 2.085 349 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 349 E C 1.921 178.484 176.600 -0.062 0.000 0.994 349 E CA 1.526 57.874 56.400 -0.087 0.000 0.801 349 E CB -0.043 29.567 29.700 -0.151 0.000 0.743 349 E HN 0.507 nan 8.360 nan 0.000 0.453 350 E N -0.118 120.051 120.200 -0.051 0.000 2.077 350 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 350 E C 2.277 178.860 176.600 -0.027 0.000 0.989 350 E CA 1.205 57.584 56.400 -0.035 0.000 0.800 350 E CB -0.211 29.474 29.700 -0.025 0.000 0.746 350 E HN 0.310 nan 8.360 nan 0.000 0.452 351 C N 0.246 119.531 119.300 -0.024 0.000 2.440 351 C HA -0.026 4.434 4.460 -0.000 0.000 0.278 351 C C 2.624 177.601 174.990 -0.020 0.000 1.295 351 C CA 0.438 59.444 59.018 -0.019 0.000 1.738 351 C CB -0.993 26.737 27.740 -0.016 0.000 1.987 351 C HN 0.419 nan 8.230 nan 0.000 0.492 352 L N 0.745 121.952 121.223 -0.025 0.000 2.095 352 L HA 0.015 4.355 4.340 -0.000 0.000 0.204 352 L C 1.581 178.437 176.870 -0.023 0.000 1.080 352 L CA 0.841 55.666 54.840 -0.024 0.000 0.759 352 L CB -0.386 41.656 42.059 -0.028 0.000 0.914 352 L HN 0.123 nan 8.230 nan 0.000 0.439 353 V N 0.905 120.803 119.914 -0.027 0.000 3.070 353 V HA 0.013 4.133 4.120 -0.000 0.000 0.359 353 V C 0.225 176.307 176.094 -0.019 0.000 1.438 353 V CA 0.009 62.296 62.300 -0.023 0.000 1.571 353 V CB -1.720 30.087 31.823 -0.027 0.000 1.246 353 V HN 0.500 nan 8.190 nan 0.000 0.463 354 R N 0.036 120.526 120.500 -0.017 0.000 3.184 354 R HA -0.140 4.200 4.340 -0.000 0.000 0.257 354 R C 0.615 176.908 176.300 -0.012 0.000 0.999 354 R CA 1.032 57.124 56.100 -0.013 0.000 0.670 354 R CB -2.753 27.540 30.300 -0.012 0.000 1.197 354 R HN 0.766 nan 8.270 nan 0.000 0.419 355 T N 0.000 114.546 114.554 -0.013 0.000 3.816 355 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 355 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 355 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658