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 1r8h_1_F DATA FIRST_RESID 281 DATA SEQUENCE SSATPIVQFQ GESNCLKCFR YRLDKHRHLF DLISSTWHWA SPXXXXKHAI DATA SEQUENCE VTVTYHSEEQ RQQFLNVVKI PPTIRHKLGF MSMHLL 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 281 S HA 0.000 nan 4.470 nan 0.000 0.327 281 S C 0.000 174.612 174.600 0.019 0.000 1.055 281 S CA 0.000 58.208 58.200 0.014 0.000 1.107 281 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 282 S N 1.294 117.000 115.700 0.010 0.000 2.524 282 S HA 0.691 5.161 4.470 -0.000 0.000 0.215 282 S C 0.387 175.024 174.600 0.060 0.000 0.986 282 S CA 0.310 58.529 58.200 0.032 0.000 0.911 282 S CB 0.150 63.361 63.200 0.018 0.000 0.805 282 S HN 1.356 nan 8.310 nan 0.000 0.501 283 A N 0.971 123.811 122.820 0.034 0.000 2.342 283 A HA 0.714 5.034 4.320 -0.000 0.000 0.323 283 A C -0.355 177.316 177.584 0.145 0.000 1.125 283 A CA -0.521 51.574 52.037 0.097 0.000 0.785 283 A CB 1.372 20.291 19.000 -0.135 0.000 1.221 283 A HN 0.241 nan 8.150 nan 0.000 0.463 284 T N 5.013 119.698 114.554 0.219 0.000 2.771 284 T HA 0.576 4.926 4.350 -0.000 0.000 0.281 284 T C -2.725 172.104 174.700 0.216 0.000 0.982 284 T CA -1.022 61.187 62.100 0.182 0.000 0.978 284 T CB 1.234 70.190 68.868 0.147 0.000 0.930 284 T HN 0.482 nan 8.240 nan 0.000 0.447 285 P HA 0.385 nan 4.420 nan 0.000 0.276 285 P C -0.582 176.875 177.300 0.263 0.000 1.230 285 P CA -0.415 62.805 63.100 0.201 0.000 0.776 285 P CB 0.387 32.173 31.700 0.142 0.000 0.888 286 I N -0.410 120.283 120.570 0.205 0.000 3.042 286 I HA 0.722 4.892 4.170 -0.000 0.000 0.310 286 I C -1.299 174.896 176.117 0.130 0.000 1.117 286 I CA -1.508 59.916 61.300 0.208 0.000 1.003 286 I CB 2.505 40.560 38.000 0.091 0.000 1.228 286 I HN -0.062 nan 8.210 nan 0.000 0.443 287 V N 2.680 122.656 119.914 0.104 0.000 2.540 287 V HA 0.414 4.534 4.120 -0.000 0.000 0.302 287 V C -0.503 175.417 176.094 -0.290 0.000 1.035 287 V CA -0.427 61.772 62.300 -0.170 0.000 0.873 287 V CB 1.543 33.154 31.823 -0.353 0.000 0.992 287 V HN 0.829 nan 8.190 nan 0.000 0.428 288 Q N 3.456 123.077 119.800 -0.298 0.000 2.348 288 Q HA 0.567 4.907 4.340 -0.000 0.000 0.265 288 Q C -1.674 174.144 176.000 -0.305 0.000 0.998 288 Q CA -0.442 55.250 55.803 -0.185 0.000 0.831 288 Q CB 1.157 29.876 28.738 -0.031 0.000 1.251 288 Q HN 0.643 nan 8.270 nan 0.000 0.456 289 F N 2.465 122.459 119.950 0.073 0.000 2.399 289 F HA 0.383 4.910 4.527 -0.000 0.000 0.334 289 F C 0.364 176.147 175.800 -0.028 0.000 1.097 289 F CA -0.341 57.705 58.000 0.076 0.000 1.076 289 F CB 1.460 40.570 39.000 0.184 0.000 1.162 289 F HN 0.449 nan 8.300 nan 0.000 0.495 290 Q N 2.338 122.216 119.800 0.129 0.000 2.320 290 Q HA 0.678 5.018 4.340 -0.000 0.000 0.272 290 Q C -1.329 174.570 176.000 -0.167 0.000 1.023 290 Q CA -0.594 55.191 55.803 -0.029 0.000 0.855 290 Q CB 2.378 31.101 28.738 -0.025 0.000 1.367 290 Q HN 0.905 nan 8.270 nan 0.000 0.406 291 G N 2.032 110.682 108.800 -0.250 0.000 2.529 291 G HA2 0.283 4.243 3.960 -0.000 0.000 0.238 291 G HA3 0.283 4.243 3.960 -0.000 0.000 0.238 291 G C -1.398 173.366 174.900 -0.228 0.000 1.207 291 G CA -0.504 44.337 45.100 -0.431 0.000 0.928 291 G HN 0.433 nan 8.290 nan 0.000 0.495 292 E N 0.903 121.027 120.200 -0.126 0.000 2.283 292 E HA 0.462 4.812 4.350 -0.000 0.000 0.278 292 E C 1.557 178.134 176.600 -0.038 0.000 1.027 292 E CA 0.113 56.501 56.400 -0.020 0.000 0.843 292 E CB 1.602 31.300 29.700 -0.003 0.000 1.062 292 E HN 0.405 nan 8.360 nan 0.000 0.401 293 S N 3.825 119.507 115.700 -0.031 0.000 2.389 293 S HA -0.297 4.173 4.470 -0.000 0.000 0.229 293 S C 1.481 176.055 174.600 -0.043 0.000 1.048 293 S CA 1.489 59.663 58.200 -0.044 0.000 1.117 293 S CB -0.374 62.798 63.200 -0.048 0.000 1.020 293 S HN 0.523 nan 8.310 nan 0.000 0.430 294 N N 1.287 119.969 118.700 -0.030 0.000 2.027 294 N HA -0.160 4.580 4.740 -0.000 0.000 0.200 294 N C 2.019 177.514 175.510 -0.026 0.000 1.042 294 N CA 1.836 54.873 53.050 -0.021 0.000 0.871 294 N CB -1.178 37.304 38.487 -0.008 0.000 1.063 294 N HN 0.491 nan 8.380 nan 0.000 0.438 295 C N 0.660 119.942 119.300 -0.029 0.000 2.413 295 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 295 C C 2.842 177.812 174.990 -0.032 0.000 1.265 295 C CA 0.118 59.116 59.018 -0.034 0.000 1.752 295 C CB -1.259 26.447 27.740 -0.056 0.000 1.998 295 C HN 0.401 nan 8.230 nan 0.000 0.489 296 L N 0.994 122.192 121.223 -0.042 0.000 2.109 296 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 296 L C 2.411 179.254 176.870 -0.044 0.000 1.086 296 L CA 1.799 56.630 54.840 -0.015 0.000 0.760 296 L CB -0.557 41.484 42.059 -0.030 0.000 0.910 296 L HN 0.270 nan 8.230 nan 0.000 0.437 297 K N -1.609 118.723 120.400 -0.114 0.000 2.057 297 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 297 K C 2.269 178.659 176.600 -0.350 0.000 1.050 297 K CA 1.355 57.475 56.287 -0.278 0.000 0.935 297 K CB -0.770 31.577 32.500 -0.254 0.000 0.715 297 K HN 0.453 nan 8.250 nan 0.000 0.439 298 C N 0.978 120.210 119.300 -0.113 0.000 2.385 298 C HA -0.223 4.237 4.460 -0.000 0.000 0.275 298 C C 2.444 177.466 174.990 0.054 0.000 1.207 298 C CA 0.938 59.969 59.018 0.021 0.000 1.760 298 C CB -1.041 26.732 27.740 0.056 0.000 2.051 298 C HN 0.485 nan 8.230 nan 0.000 0.467 299 F N 1.666 121.525 119.950 -0.152 0.000 2.075 299 F HA -0.036 4.491 4.527 -0.000 0.000 0.297 299 F C 2.515 178.199 175.800 -0.192 0.000 1.113 299 F CA 1.945 59.838 58.000 -0.178 0.000 1.218 299 F CB -0.964 37.886 39.000 -0.249 0.000 0.984 299 F HN 0.195 nan 8.300 nan 0.000 0.472 300 R N -0.776 119.510 120.500 -0.357 0.000 2.133 300 R HA -0.290 4.050 4.340 -0.000 0.000 0.245 300 R C 2.324 178.489 176.300 -0.225 0.000 1.137 300 R CA 2.544 58.395 56.100 -0.415 0.000 0.947 300 R CB -1.322 28.753 30.300 -0.376 0.000 0.865 300 R HN 0.428 nan 8.270 nan 0.000 0.437 301 Y N -0.317 119.929 120.300 -0.089 0.000 2.128 301 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 301 Y C 2.785 178.660 175.900 -0.042 0.000 1.154 301 Y CA 1.134 59.209 58.100 -0.042 0.000 1.149 301 Y CB -0.212 38.242 38.460 -0.011 0.000 0.976 301 Y HN 0.086 nan 8.280 nan 0.000 0.505 302 R N 1.071 121.631 120.500 0.099 0.000 2.105 302 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 302 R C 1.495 177.838 176.300 0.072 0.000 1.135 302 R CA 1.047 57.196 56.100 0.082 0.000 0.967 302 R CB -0.519 29.852 30.300 0.119 0.000 0.861 302 R HN 0.339 nan 8.270 nan 0.000 0.442 303 L N 1.277 122.421 121.223 -0.133 0.000 2.821 303 L HA -0.067 4.273 4.340 -0.000 0.000 0.254 303 L C 0.867 177.849 176.870 0.187 0.000 1.151 303 L CA 0.730 55.526 54.840 -0.074 0.000 0.937 303 L CB -0.814 40.939 42.059 -0.511 0.000 1.141 303 L HN 0.395 nan 8.230 nan 0.000 0.425 304 D N 0.767 121.219 120.400 0.087 0.000 5.230 304 D HA -0.387 4.253 4.640 -0.000 0.000 0.228 304 D C 1.717 178.003 176.300 -0.024 0.000 1.927 304 D CA 2.446 56.464 54.000 0.030 0.000 0.994 304 D CB -0.133 40.683 40.800 0.026 0.000 0.625 304 D HN 0.332 nan 8.370 nan 0.000 1.143 305 K N -2.076 118.268 120.400 -0.094 0.000 2.450 305 K HA 0.115 4.435 4.320 -0.000 0.000 0.206 305 K C -0.104 176.226 176.600 -0.450 0.000 1.148 305 K CA -0.033 56.062 56.287 -0.319 0.000 1.014 305 K CB 0.652 32.843 32.500 -0.515 0.000 0.966 305 K HN 0.336 nan 8.250 nan 0.000 0.566 306 H N -0.027 119.046 119.070 0.005 0.000 2.535 306 H HA 0.276 4.832 4.556 -0.000 0.000 0.232 306 H C 0.205 175.503 175.328 -0.050 0.000 1.405 306 H CA -0.176 55.830 56.048 -0.070 0.000 1.224 306 H CB 0.699 30.447 29.762 -0.023 0.000 1.763 306 H HN -0.013 nan 8.280 nan 0.000 0.529 307 R N -0.175 120.204 120.500 -0.201 0.000 2.279 307 R HA 0.014 4.354 4.340 -0.000 0.000 0.195 307 R C 1.354 177.393 176.300 -0.435 0.000 0.905 307 R CA 0.252 56.102 56.100 -0.417 0.000 1.044 307 R CB 0.245 30.395 30.300 -0.251 0.000 1.056 307 R HN 0.492 nan 8.270 nan 0.000 0.535 308 H N -0.712 118.308 119.070 -0.082 0.000 2.546 308 H HA 0.063 4.619 4.556 -0.000 0.000 0.277 308 H C 1.457 176.822 175.328 0.063 0.000 1.004 308 H CA 0.668 56.701 56.048 -0.025 0.000 1.231 308 H CB -0.081 29.687 29.762 0.009 0.000 1.382 308 H HN 0.082 nan 8.280 nan 0.000 0.580 309 L N -0.212 120.942 121.223 -0.114 0.000 2.585 309 L HA 0.234 4.574 4.340 -0.000 0.000 0.226 309 L C -0.289 176.917 176.870 0.560 0.000 1.113 309 L CA -0.331 54.672 54.840 0.271 0.000 0.876 309 L CB 0.069 42.313 42.059 0.309 0.000 1.072 309 L HN 0.314 nan 8.230 nan 0.000 0.468 310 F N -4.005 116.057 119.950 0.187 0.000 2.726 310 F HA 0.577 5.104 4.527 -0.000 0.000 0.324 310 F C 0.205 175.964 175.800 -0.069 0.000 1.140 310 F CA -1.019 56.945 58.000 -0.060 0.000 0.964 310 F CB 0.857 39.650 39.000 -0.344 0.000 1.399 310 F HN -0.342 nan 8.300 nan 0.000 0.491 311 D N 0.320 120.720 120.400 0.001 0.000 2.855 311 D HA 0.344 4.984 4.640 -0.000 0.000 0.257 311 D C -0.049 176.294 176.300 0.071 0.000 1.542 311 D CA 0.668 54.658 54.000 -0.016 0.000 1.164 311 D CB 0.177 40.996 40.800 0.032 0.000 1.004 311 D HN 0.462 nan 8.370 nan 0.000 0.293 312 L N 0.972 122.263 121.223 0.112 0.000 2.352 312 L HA 0.520 4.860 4.340 -0.000 0.000 0.269 312 L C -0.120 176.847 176.870 0.162 0.000 1.034 312 L CA -0.824 54.091 54.840 0.126 0.000 0.806 312 L CB 2.293 44.374 42.059 0.037 0.000 1.244 312 L HN 0.184 nan 8.230 nan 0.000 0.447 313 I N 0.757 121.410 120.570 0.138 0.000 2.607 313 I HA 0.291 4.460 4.170 -0.000 0.000 0.290 313 I C 0.019 176.152 176.117 0.027 0.000 1.129 313 I CA -0.153 61.155 61.300 0.014 0.000 1.042 313 I CB 2.130 40.097 38.000 -0.055 0.000 1.242 313 I HN 0.777 nan 8.210 nan 0.000 0.421 314 S N 4.652 120.366 115.700 0.024 0.000 2.632 314 S HA 0.488 4.958 4.470 -0.000 0.000 0.267 314 S C 0.285 174.923 174.600 0.063 0.000 1.276 314 S CA -0.258 57.969 58.200 0.046 0.000 0.998 314 S CB 1.327 64.578 63.200 0.085 0.000 0.953 314 S HN 0.750 nan 8.310 nan 0.000 0.547 315 S N 1.065 116.805 115.700 0.066 0.000 2.606 315 S HA 0.371 4.841 4.470 -0.000 0.000 0.257 315 S C 0.462 175.149 174.600 0.145 0.000 1.327 315 S CA -0.230 58.013 58.200 0.072 0.000 0.984 315 S CB -0.443 62.791 63.200 0.057 0.000 0.941 315 S HN 1.206 nan 8.310 nan 0.000 0.576 316 T N 0.205 114.816 114.554 0.096 0.000 2.907 316 T HA 0.481 4.831 4.350 -0.000 0.000 0.298 316 T C -0.095 174.718 174.700 0.188 0.000 1.017 316 T CA -0.827 61.325 62.100 0.087 0.000 1.118 316 T CB -0.032 68.839 68.868 0.006 0.000 0.948 316 T HN 0.899 nan 8.240 nan 0.000 0.531 317 W N 3.144 124.420 121.300 -0.040 0.000 3.018 317 W HA 0.622 5.282 4.660 -0.000 0.000 0.352 317 W C -1.014 175.470 176.519 -0.057 0.000 1.230 317 W CA -1.024 56.267 57.345 -0.089 0.000 1.162 317 W CB 0.703 30.025 29.460 -0.230 0.000 1.483 317 W HN 1.001 nan 8.180 nan 0.000 0.584 318 H N -2.202 116.844 119.070 -0.040 0.000 2.990 318 H HA 0.441 4.997 4.556 -0.000 0.000 0.343 318 H C -1.829 173.452 175.328 -0.079 0.000 1.270 318 H CA -1.134 54.763 56.048 -0.252 0.000 1.118 318 H CB 0.978 30.675 29.762 -0.108 0.000 1.861 318 H HN 0.576 nan 8.280 nan 0.000 0.544 319 W N 0.389 121.764 121.300 0.125 0.000 2.316 319 W HA 0.595 5.255 4.660 -0.000 0.000 0.321 319 W C 0.126 176.715 176.519 0.117 0.000 1.203 319 W CA -0.791 56.625 57.345 0.118 0.000 1.214 319 W CB 1.249 30.770 29.460 0.103 0.000 1.169 319 W HN 0.756 nan 8.180 nan 0.000 0.561 320 A N 3.139 126.171 122.820 0.354 0.000 2.774 320 A HA 0.471 4.791 4.320 -0.000 0.000 0.326 320 A C -0.053 177.637 177.584 0.177 0.000 1.478 320 A CA -0.232 51.946 52.037 0.234 0.000 1.099 320 A CB 0.195 19.289 19.000 0.156 0.000 1.148 320 A HN 0.452 nan 8.150 nan 0.000 0.519 321 S N 1.598 117.388 115.700 0.150 0.000 2.745 321 S HA 0.788 5.258 4.470 -0.000 0.000 0.292 321 S C -1.708 172.915 174.600 0.040 0.000 1.127 321 S CA -0.926 57.313 58.200 0.065 0.000 1.007 321 S CB 0.203 63.420 63.200 0.028 0.000 1.165 321 S HN 0.726 nan 8.310 nan 0.000 0.544 328 H N 1.053 120.110 119.070 -0.022 0.000 2.690 328 H HA 0.389 4.945 4.556 -0.000 0.000 0.365 328 H C 0.714 175.978 175.328 -0.107 0.000 1.142 328 H CA 0.104 56.114 56.048 -0.062 0.000 1.417 328 H CB 0.733 30.460 29.762 -0.058 0.000 1.446 328 H HN 0.237 nan 8.280 nan 0.000 0.599 329 A N 2.789 125.613 122.820 0.006 0.000 2.366 329 A HA 0.499 4.819 4.320 -0.000 0.000 0.249 329 A C 0.195 177.651 177.584 -0.214 0.000 1.084 329 A CA -0.189 51.782 52.037 -0.109 0.000 0.794 329 A CB 0.164 19.115 19.000 -0.081 0.000 1.034 329 A HN 0.637 nan 8.150 nan 0.000 0.491 330 I N 0.239 120.543 120.570 -0.443 0.000 2.722 330 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 330 I C -1.115 174.743 176.117 -0.432 0.000 1.161 330 I CA -0.756 60.186 61.300 -0.597 0.000 1.032 330 I CB 2.332 39.521 38.000 -1.353 0.000 1.244 330 I HN 0.308 nan 8.210 nan 0.000 0.421 331 V N 3.305 123.168 119.914 -0.084 0.000 2.588 331 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 331 V C -0.294 175.936 176.094 0.227 0.000 1.042 331 V CA -0.421 61.952 62.300 0.120 0.000 0.877 331 V CB 2.363 34.249 31.823 0.105 0.000 0.996 331 V HN 0.756 nan 8.190 nan 0.000 0.425 332 T N 4.329 119.048 114.554 0.276 0.000 2.767 332 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 332 T C -0.378 174.351 174.700 0.048 0.000 0.973 332 T CA -0.305 61.904 62.100 0.181 0.000 0.996 332 T CB 1.354 70.340 68.868 0.197 0.000 0.927 332 T HN 0.355 nan 8.240 nan 0.000 0.456 333 V N 4.086 123.984 119.914 -0.027 0.000 2.459 333 V HA 0.660 4.780 4.120 -0.000 0.000 0.295 333 V C 0.631 176.554 176.094 -0.285 0.000 1.029 333 V CA -0.871 61.288 62.300 -0.235 0.000 0.874 333 V CB 1.772 33.379 31.823 -0.359 0.000 0.985 333 V HN 1.073 nan 8.190 nan 0.000 0.438 334 T N 1.696 116.057 114.554 -0.322 0.000 2.950 334 T HA 0.797 5.147 4.350 -0.000 0.000 0.288 334 T C -1.102 173.296 174.700 -0.504 0.000 1.035 334 T CA -0.533 61.432 62.100 -0.225 0.000 1.028 334 T CB 1.690 70.536 68.868 -0.037 0.000 1.109 334 T HN 0.356 nan 8.240 nan 0.000 0.514 335 Y N -0.754 119.597 120.300 0.084 0.000 2.545 335 Y HA 0.418 4.968 4.550 -0.000 0.000 0.348 335 Y C 1.521 177.515 175.900 0.157 0.000 1.002 335 Y CA -1.085 57.083 58.100 0.114 0.000 1.039 335 Y CB 1.563 40.062 38.460 0.065 0.000 1.271 335 Y HN 1.016 nan 8.280 nan 0.000 0.467 336 H N 0.245 119.430 119.070 0.192 0.000 2.462 336 H HA 0.144 4.700 4.556 -0.000 0.000 0.292 336 H C -0.145 175.256 175.328 0.121 0.000 1.049 336 H CA 0.815 56.936 56.048 0.121 0.000 1.334 336 H CB 0.496 30.314 29.762 0.093 0.000 1.404 336 H HN 0.506 nan 8.280 nan 0.000 0.544 337 S N -1.303 114.570 115.700 0.288 0.000 2.595 337 S HA 0.082 4.552 4.470 -0.000 0.000 0.270 337 S C 0.080 174.730 174.600 0.084 0.000 1.145 337 S CA -0.786 57.512 58.200 0.163 0.000 0.825 337 S CB 1.656 64.850 63.200 -0.010 0.000 1.107 337 S HN 0.355 nan 8.310 nan 0.000 0.461 338 E N 0.501 120.730 120.200 0.048 0.000 2.153 338 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 338 E C 1.215 177.799 176.600 -0.027 0.000 0.988 338 E CA 1.493 57.895 56.400 0.003 0.000 0.811 338 E CB -0.119 29.587 29.700 0.011 0.000 0.746 338 E HN 0.699 nan 8.360 nan 0.000 0.466 339 E N 0.586 120.774 120.200 -0.019 0.000 2.106 339 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 339 E C 1.920 178.511 176.600 -0.014 0.000 0.984 339 E CA 0.793 57.179 56.400 -0.022 0.000 0.806 339 E CB 0.001 29.681 29.700 -0.032 0.000 0.750 339 E HN 0.184 nan 8.360 nan 0.000 0.458 340 Q N 0.535 120.328 119.800 -0.011 0.000 2.119 340 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 340 Q C 2.264 178.288 176.000 0.040 0.000 0.972 340 Q CA 1.159 57.007 55.803 0.075 0.000 0.847 340 Q CB 0.038 28.863 28.738 0.145 0.000 0.903 340 Q HN 0.104 nan 8.270 nan 0.000 0.433 341 R N 0.044 120.426 120.500 -0.196 0.000 2.091 341 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 341 R C 2.297 178.450 176.300 -0.246 0.000 1.136 341 R CA 1.960 57.641 56.100 -0.700 0.000 0.959 341 R CB -0.089 29.756 30.300 -0.758 0.000 0.856 341 R HN 0.178 nan 8.270 nan 0.000 0.437 342 Q N 0.599 120.342 119.800 -0.096 0.000 2.079 342 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 342 Q C 1.935 177.968 176.000 0.055 0.000 0.974 342 Q CA 1.980 57.776 55.803 -0.011 0.000 0.840 342 Q CB -0.004 28.732 28.738 -0.004 0.000 0.898 342 Q HN 0.491 nan 8.270 nan 0.000 0.430 343 Q N -0.901 118.944 119.800 0.075 0.000 2.096 343 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 343 Q C 1.912 178.019 176.000 0.178 0.000 0.982 343 Q CA 1.617 57.489 55.803 0.116 0.000 0.850 343 Q CB -0.403 28.410 28.738 0.125 0.000 0.901 343 Q HN 0.477 nan 8.270 nan 0.000 0.422 344 F N 1.199 121.185 119.950 0.059 0.000 2.095 344 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 344 F C 1.784 177.612 175.800 0.048 0.000 1.104 344 F CA 1.257 59.319 58.000 0.104 0.000 1.232 344 F CB 0.014 39.143 39.000 0.215 0.000 0.987 344 F HN -0.043 nan 8.300 nan 0.000 0.475 345 L N 0.250 121.693 121.223 0.366 0.000 2.141 345 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 345 L C 1.954 178.870 176.870 0.076 0.000 1.094 345 L CA 1.598 56.567 54.840 0.214 0.000 0.763 345 L CB -0.893 41.259 42.059 0.154 0.000 0.908 345 L HN 0.241 nan 8.230 nan 0.000 0.437 346 N N -0.900 117.841 118.700 0.069 0.000 2.223 346 N HA -0.147 4.593 4.740 -0.000 0.000 0.185 346 N C 1.690 177.212 175.510 0.020 0.000 1.016 346 N CA 0.880 53.956 53.050 0.043 0.000 0.863 346 N CB 0.170 38.686 38.487 0.048 0.000 0.983 346 N HN 0.084 nan 8.380 nan 0.000 0.429 347 V N 0.475 120.388 119.914 -0.002 0.000 2.521 347 V HA 0.042 4.162 4.120 -0.000 0.000 0.239 347 V C 0.777 176.823 176.094 -0.080 0.000 1.053 347 V CA 0.463 62.754 62.300 -0.015 0.000 1.073 347 V CB 0.286 32.121 31.823 0.020 0.000 0.746 347 V HN -0.039 nan 8.190 nan 0.000 0.476 348 V N 2.062 121.811 119.914 -0.275 0.000 2.637 348 V HA 0.192 4.312 4.120 -0.000 0.000 0.296 348 V C 0.161 176.124 176.094 -0.218 0.000 1.046 348 V CA -0.284 61.752 62.300 -0.439 0.000 1.066 348 V CB 1.099 32.263 31.823 -1.098 0.000 0.968 348 V HN 0.315 nan 8.190 nan 0.000 0.483 349 K N 5.488 125.816 120.400 -0.120 0.000 2.248 349 K HA 0.439 4.759 4.320 -0.000 0.000 0.281 349 K C -0.754 175.814 176.600 -0.053 0.000 1.054 349 K CA -0.074 56.182 56.287 -0.052 0.000 0.903 349 K CB 0.439 32.935 32.500 -0.006 0.000 1.077 349 K HN 0.562 nan 8.250 nan 0.000 0.474 350 I N 8.005 128.520 120.570 -0.091 0.000 2.304 350 I HA 0.245 4.414 4.170 -0.000 0.000 0.291 350 I C -1.829 174.117 176.117 -0.285 0.000 1.018 350 I CA -2.365 58.791 61.300 -0.241 0.000 1.260 350 I CB 1.260 39.180 38.000 -0.134 0.000 1.390 350 I HN 0.523 nan 8.210 nan 0.000 0.475 351 P HA -0.017 nan 4.420 nan 0.000 0.269 351 P C -1.864 175.304 177.300 -0.221 0.000 1.211 351 P CA -0.716 62.218 63.100 -0.276 0.000 0.781 351 P CB -0.053 31.456 31.700 -0.318 0.000 0.877 352 P HA -0.117 nan 4.420 nan 0.000 0.219 352 P C 0.968 178.206 177.300 -0.103 0.000 1.150 352 P CA 1.607 64.651 63.100 -0.093 0.000 0.814 352 P CB -0.610 31.053 31.700 -0.061 0.000 0.787 353 T N -2.713 111.766 114.554 -0.124 0.000 3.113 353 T HA 0.103 4.453 4.350 -0.000 0.000 0.263 353 T C 0.934 175.536 174.700 -0.163 0.000 1.143 353 T CA 0.392 62.417 62.100 -0.126 0.000 1.090 353 T CB -0.575 68.226 68.868 -0.111 0.000 0.922 353 T HN 0.055 nan 8.240 nan 0.000 0.521 354 I N 1.478 121.935 120.570 -0.189 0.000 2.406 354 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 354 I C 0.063 176.143 176.117 -0.061 0.000 0.999 354 I CA -1.036 60.156 61.300 -0.181 0.000 1.124 354 I CB 1.959 39.736 38.000 -0.372 0.000 1.289 354 I HN -0.105 nan 8.210 nan 0.000 0.441 355 R N 4.979 125.466 120.500 -0.022 0.000 2.486 355 R HA 0.487 4.827 4.340 -0.000 0.000 0.286 355 R C -0.618 175.772 176.300 0.150 0.000 0.999 355 R CA -0.705 55.416 56.100 0.036 0.000 0.993 355 R CB 1.277 31.554 30.300 -0.039 0.000 1.084 355 R HN 0.620 nan 8.270 nan 0.000 0.487 356 H N 0.121 119.188 119.070 -0.005 0.000 2.768 356 H HA 0.519 5.075 4.556 -0.000 0.000 0.371 356 H C -1.245 174.010 175.328 -0.121 0.000 1.151 356 H CA -1.020 54.954 56.048 -0.124 0.000 1.165 356 H CB 1.900 31.545 29.762 -0.196 0.000 1.722 356 H HN 0.396 nan 8.280 nan 0.000 0.543 357 K N 2.150 122.455 120.400 -0.157 0.000 2.385 357 K HA 0.490 4.810 4.320 -0.000 0.000 0.248 357 K C -0.543 176.006 176.600 -0.085 0.000 0.955 357 K CA -0.894 55.304 56.287 -0.148 0.000 0.816 357 K CB 2.756 35.206 32.500 -0.084 0.000 1.250 357 K HN 0.360 nan 8.250 nan 0.000 0.434 358 L N 1.263 122.457 121.223 -0.049 0.000 2.334 358 L HA 0.712 5.052 4.340 -0.000 0.000 0.275 358 L C 0.481 177.358 176.870 0.012 0.000 1.036 358 L CA -0.386 54.446 54.840 -0.013 0.000 0.807 358 L CB 1.482 43.542 42.059 0.002 0.000 1.231 358 L HN 0.955 nan 8.230 nan 0.000 0.438 359 G N 1.535 110.360 108.800 0.041 0.000 2.494 359 G HA2 0.488 4.448 3.960 -0.000 0.000 0.308 359 G HA3 0.488 4.448 3.960 -0.000 0.000 0.308 359 G C -2.018 172.974 174.900 0.152 0.000 1.263 359 G CA -0.455 44.695 45.100 0.082 0.000 0.840 359 G HN 0.474 nan 8.290 nan 0.000 0.479 360 F N -0.171 119.804 119.950 0.042 0.000 2.588 360 F HA 0.884 5.411 4.527 -0.000 0.000 0.314 360 F C -0.431 175.398 175.800 0.049 0.000 1.069 360 F CA -1.434 56.594 58.000 0.047 0.000 0.931 360 F CB 2.083 41.107 39.000 0.040 0.000 1.260 360 F HN 0.740 nan 8.300 nan 0.000 0.465 361 M N 1.639 121.233 119.600 -0.011 0.000 2.572 361 M HA 0.624 5.104 4.480 -0.000 0.000 0.299 361 M C -1.198 175.251 176.300 0.247 0.000 1.205 361 M CA -0.839 54.391 55.300 -0.117 0.000 0.876 361 M CB 2.075 34.618 32.600 -0.095 0.000 1.728 361 M HN 0.551 nan 8.290 nan 0.000 0.458 362 S N 2.176 118.012 115.700 0.226 0.000 2.563 362 S HA 0.026 4.496 4.470 -0.000 0.000 0.294 362 S C 0.847 175.538 174.600 0.151 0.000 1.279 362 S CA -0.282 58.060 58.200 0.236 0.000 1.069 362 S CB 0.557 63.861 63.200 0.174 0.000 0.828 362 S HN 0.885 nan 8.310 nan 0.000 0.497 363 M N 2.591 122.284 119.600 0.155 0.000 2.213 363 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 363 M C 1.984 178.363 176.300 0.131 0.000 1.062 363 M CA 1.601 56.972 55.300 0.119 0.000 1.105 363 M CB -0.230 32.430 32.600 0.100 0.000 1.385 363 M HN 0.938 nan 8.290 nan 0.000 0.417 364 H N 0.589 119.683 119.070 0.039 0.000 2.489 364 H HA -0.057 4.499 4.556 -0.000 0.000 0.293 364 H C 1.051 176.386 175.328 0.011 0.000 1.066 364 H CA 1.441 57.503 56.048 0.023 0.000 1.305 364 H CB -0.395 29.382 29.762 0.025 0.000 1.386 364 H HN 0.454 nan 8.280 nan 0.000 0.551 365 L N 0.609 121.773 121.223 -0.098 0.000 2.645 365 L HA 0.178 4.518 4.340 -0.000 0.000 0.234 365 L C 0.112 176.932 176.870 -0.083 0.000 1.165 365 L CA -0.099 54.647 54.840 -0.156 0.000 0.944 365 L CB -0.008 41.973 42.059 -0.130 0.000 1.149 365 L HN 0.147 nan 8.230 nan 0.000 0.446 366 L N 0.000 121.207 121.223 -0.027 0.000 2.949 366 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 366 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 366 L CB 0.000 42.066 42.059 0.012 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502