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_A DATA FIRST_RESID 281 DATA SEQUENCE SSATPIVQFQ GESNCLKCFR YRLDKHRHLF DLISSTWHWA SPKAPHKHAI 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 0.000 174.606 174.600 0.009 0.000 1.055 281 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 281 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 282 S N 0.660 116.360 115.700 -0.000 0.000 2.555 282 S HA 0.396 4.866 4.470 -0.000 0.000 0.230 282 S C 0.801 175.424 174.600 0.039 0.000 0.978 282 S CA 0.277 58.487 58.200 0.016 0.000 0.934 282 S CB -0.410 62.789 63.200 -0.002 0.000 0.766 282 S HN 1.657 nan 8.310 nan 0.000 0.533 283 A N 0.934 123.773 122.820 0.032 0.000 2.330 283 A HA 0.672 4.992 4.320 -0.000 0.000 0.327 283 A C -0.146 177.583 177.584 0.243 0.000 1.155 283 A CA -0.573 51.528 52.037 0.106 0.000 0.803 283 A CB 1.149 20.124 19.000 -0.042 0.000 1.208 283 A HN 0.240 nan 8.150 nan 0.000 0.477 284 T N 4.982 119.712 114.554 0.293 0.000 2.767 284 T HA 0.546 4.896 4.350 -0.000 0.000 0.284 284 T C -2.680 172.167 174.700 0.247 0.000 0.973 284 T CA -0.968 61.279 62.100 0.244 0.000 0.996 284 T CB 1.113 70.066 68.868 0.142 0.000 0.927 284 T HN 0.466 nan 8.240 nan 0.000 0.456 285 P HA 0.333 nan 4.420 nan 0.000 0.271 285 P C -0.524 176.731 177.300 -0.076 0.000 1.216 285 P CA -0.364 62.508 63.100 -0.380 0.000 0.771 285 P CB 0.284 31.821 31.700 -0.272 0.000 0.864 286 I N -0.595 119.858 120.570 -0.195 0.000 2.934 286 I HA 0.711 4.881 4.170 -0.000 0.000 0.306 286 I C -1.326 174.753 176.117 -0.063 0.000 1.110 286 I CA -1.486 59.818 61.300 0.007 0.000 1.019 286 I CB 2.551 40.553 38.000 0.002 0.000 1.227 286 I HN -0.073 nan 8.210 nan 0.000 0.434 287 V N 3.220 123.140 119.914 0.011 0.000 2.487 287 V HA 0.404 4.524 4.120 -0.000 0.000 0.298 287 V C -0.433 175.491 176.094 -0.284 0.000 1.028 287 V CA -0.396 61.773 62.300 -0.218 0.000 0.860 287 V CB 1.522 33.131 31.823 -0.357 0.000 0.991 287 V HN 0.835 nan 8.190 nan 0.000 0.427 288 Q N 3.396 123.018 119.800 -0.297 0.000 2.293 288 Q HA 0.621 4.961 4.340 -0.000 0.000 0.261 288 Q C -1.788 174.013 176.000 -0.332 0.000 0.960 288 Q CA -0.450 55.248 55.803 -0.176 0.000 0.882 288 Q CB 1.434 30.154 28.738 -0.029 0.000 1.275 288 Q HN 0.639 nan 8.270 nan 0.000 0.445 289 F N 1.811 121.789 119.950 0.045 0.000 2.480 289 F HA 0.433 4.960 4.527 -0.000 0.000 0.329 289 F C 0.123 175.887 175.800 -0.060 0.000 1.091 289 F CA -0.579 57.442 58.000 0.034 0.000 0.972 289 F CB 2.026 41.097 39.000 0.118 0.000 1.150 289 F HN 0.419 nan 8.300 nan 0.000 0.467 290 Q N 1.261 121.103 119.800 0.070 0.000 2.347 290 Q HA 0.744 5.084 4.340 -0.000 0.000 0.271 290 Q C -0.329 175.603 176.000 -0.114 0.000 1.064 290 Q CA -0.846 54.911 55.803 -0.077 0.000 0.800 290 Q CB 2.925 31.509 28.738 -0.256 0.000 1.304 290 Q HN 0.949 nan 8.270 nan 0.000 0.438 291 G N 0.977 109.751 108.800 -0.043 0.000 2.360 291 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.276 291 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.276 291 G C -1.599 173.345 174.900 0.073 0.000 1.256 291 G CA -0.743 44.361 45.100 0.008 0.000 0.890 291 G HN 0.428 nan 8.290 nan 0.000 0.486 292 E N 0.611 120.836 120.200 0.042 0.000 2.360 292 E HA 0.311 4.661 4.350 -0.000 0.000 0.269 292 E C 1.799 178.392 176.600 -0.012 0.000 1.022 292 E CA 0.476 56.886 56.400 0.017 0.000 0.887 292 E CB 1.328 31.032 29.700 0.008 0.000 0.990 292 E HN 0.578 nan 8.360 nan 0.000 0.426 293 S N 4.497 120.182 115.700 -0.024 0.000 2.382 293 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 293 S C 1.271 175.847 174.600 -0.039 0.000 1.027 293 S CA 0.914 59.095 58.200 -0.033 0.000 0.991 293 S CB -0.066 63.111 63.200 -0.038 0.000 0.823 293 S HN 0.538 nan 8.310 nan 0.000 0.469 294 N N 1.218 119.898 118.700 -0.033 0.000 2.188 294 N HA -0.024 4.716 4.740 -0.000 0.000 0.184 294 N C 1.808 177.293 175.510 -0.042 0.000 1.018 294 N CA 1.385 54.414 53.050 -0.035 0.000 0.858 294 N CB -0.803 37.674 38.487 -0.017 0.000 0.989 294 N HN 0.475 nan 8.380 nan 0.000 0.426 295 C N 0.975 120.254 119.300 -0.036 0.000 2.425 295 C HA 0.012 4.472 4.460 -0.000 0.000 0.277 295 C C 2.837 177.803 174.990 -0.040 0.000 1.280 295 C CA 0.211 59.203 59.018 -0.042 0.000 1.744 295 C CB -1.192 26.516 27.740 -0.054 0.000 1.989 295 C HN 0.400 nan 8.230 nan 0.000 0.491 296 L N 0.410 121.611 121.223 -0.037 0.000 2.109 296 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 296 L C 2.582 179.420 176.870 -0.052 0.000 1.086 296 L CA 1.412 56.250 54.840 -0.004 0.000 0.760 296 L CB -0.501 41.557 42.059 -0.002 0.000 0.910 296 L HN 0.383 nan 8.230 nan 0.000 0.437 297 K N -0.763 119.554 120.400 -0.138 0.000 2.057 297 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 297 K C 2.283 178.587 176.600 -0.493 0.000 1.050 297 K CA 1.554 57.639 56.287 -0.338 0.000 0.935 297 K CB -0.587 31.737 32.500 -0.293 0.000 0.715 297 K HN 0.337 nan 8.250 nan 0.000 0.439 298 C N 0.814 119.985 119.300 -0.216 0.000 2.413 298 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 298 C C 2.409 177.404 174.990 0.009 0.000 1.248 298 C CA 0.580 59.556 59.018 -0.071 0.000 1.742 298 C CB -1.027 26.718 27.740 0.009 0.000 2.017 298 C HN 0.476 nan 8.230 nan 0.000 0.481 299 F N 1.965 121.809 119.950 -0.177 0.000 2.102 299 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 299 F C 2.574 178.264 175.800 -0.183 0.000 1.105 299 F CA 2.176 60.066 58.000 -0.183 0.000 1.239 299 F CB -0.934 37.912 39.000 -0.257 0.000 0.991 299 F HN 0.240 nan 8.300 nan 0.000 0.474 300 R N -1.044 119.302 120.500 -0.257 0.000 2.103 300 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 300 R C 2.225 178.452 176.300 -0.122 0.000 1.142 300 R CA 2.162 58.077 56.100 -0.308 0.000 0.960 300 R CB -0.760 29.384 30.300 -0.260 0.000 0.858 300 R HN 0.291 nan 8.270 nan 0.000 0.439 301 Y N 0.205 120.463 120.300 -0.070 0.000 2.242 301 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 301 Y C 2.426 178.292 175.900 -0.056 0.000 1.137 301 Y CA 1.165 59.240 58.100 -0.042 0.000 1.181 301 Y CB -0.677 37.772 38.460 -0.018 0.000 0.989 301 Y HN 0.094 nan 8.280 nan 0.000 0.527 302 R N 1.136 121.687 120.500 0.085 0.000 2.081 302 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 302 R C 1.498 177.779 176.300 -0.032 0.000 1.131 302 R CA 1.164 57.278 56.100 0.023 0.000 0.960 302 R CB -1.122 29.210 30.300 0.055 0.000 0.856 302 R HN 0.357 nan 8.270 nan 0.000 0.436 303 L N 1.874 123.013 121.223 -0.140 0.000 2.955 303 L HA -0.125 4.215 4.340 -0.000 0.000 0.260 303 L C 0.999 177.979 176.870 0.183 0.000 1.146 303 L CA 0.972 55.783 54.840 -0.049 0.000 0.905 303 L CB -1.060 40.754 42.059 -0.408 0.000 1.136 303 L HN 0.390 nan 8.230 nan 0.000 0.438 304 D N 0.960 121.357 120.400 -0.004 0.000 7.152 304 D HA -0.330 4.310 4.640 -0.000 0.000 0.224 304 D C 1.699 177.925 176.300 -0.124 0.000 2.106 304 D CA 2.128 56.093 54.000 -0.058 0.000 0.383 304 D CB 0.121 40.894 40.800 -0.044 0.000 0.276 304 D HN 0.218 nan 8.370 nan 0.000 1.165 305 K N -1.776 118.496 120.400 -0.213 0.000 2.391 305 K HA 0.106 4.426 4.320 -0.000 0.000 0.197 305 K C 0.589 176.837 176.600 -0.587 0.000 1.087 305 K CA 0.311 56.338 56.287 -0.434 0.000 1.012 305 K CB 0.497 32.634 32.500 -0.606 0.000 0.925 305 K HN 0.481 nan 8.250 nan 0.000 0.547 306 H N -0.347 118.730 119.070 0.012 0.000 2.750 306 H HA 0.195 4.751 4.556 -0.000 0.000 0.239 306 H C 1.269 176.655 175.328 0.097 0.000 1.210 306 H CA -0.147 55.936 56.048 0.059 0.000 0.936 306 H CB 0.711 30.495 29.762 0.038 0.000 2.074 306 H HN 0.056 nan 8.280 nan 0.000 0.622 307 R N 0.690 121.139 120.500 -0.084 0.000 2.127 307 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 307 R C 0.515 176.382 176.300 -0.722 0.000 1.134 307 R CA 1.281 57.099 56.100 -0.471 0.000 0.975 307 R CB 0.109 30.061 30.300 -0.581 0.000 0.865 307 R HN 0.274 nan 8.270 nan 0.000 0.447 308 H N -0.206 118.790 119.070 -0.124 0.000 2.526 308 H HA 0.099 4.655 4.556 -0.000 0.000 0.274 308 H C 1.005 176.342 175.328 0.017 0.000 0.999 308 H CA 0.271 56.257 56.048 -0.104 0.000 1.157 308 H CB 0.410 30.142 29.762 -0.051 0.000 1.407 308 H HN 0.238 nan 8.280 nan 0.000 0.568 309 L N 0.323 121.665 121.223 0.199 0.000 2.667 309 L HA 0.157 4.497 4.340 -0.000 0.000 0.232 309 L C -0.169 177.085 176.870 0.640 0.000 1.138 309 L CA -0.042 55.052 54.840 0.423 0.000 0.921 309 L CB 0.087 42.432 42.059 0.476 0.000 1.180 309 L HN 0.047 nan 8.230 nan 0.000 0.487 310 F N -4.766 115.319 119.950 0.224 0.000 2.715 310 F HA 0.550 5.077 4.527 -0.000 0.000 0.318 310 F C 0.088 175.825 175.800 -0.105 0.000 1.141 310 F CA -1.076 56.852 58.000 -0.120 0.000 0.950 310 F CB 0.882 39.666 39.000 -0.360 0.000 1.374 310 F HN -0.321 nan 8.300 nan 0.000 0.477 311 D N 0.542 120.882 120.400 -0.100 0.000 2.733 311 D HA 0.336 4.976 4.640 -0.000 0.000 0.262 311 D C 0.026 176.341 176.300 0.025 0.000 1.497 311 D CA 0.740 54.697 54.000 -0.072 0.000 1.101 311 D CB 0.124 40.927 40.800 0.005 0.000 1.014 311 D HN 0.485 nan 8.370 nan 0.000 0.319 312 L N 0.774 122.040 121.223 0.071 0.000 2.375 312 L HA 0.514 4.854 4.340 -0.000 0.000 0.268 312 L C -0.117 176.840 176.870 0.145 0.000 1.058 312 L CA -0.836 54.067 54.840 0.106 0.000 0.803 312 L CB 2.070 44.155 42.059 0.042 0.000 1.212 312 L HN 0.196 nan 8.230 nan 0.000 0.451 313 I N 0.660 121.306 120.570 0.127 0.000 2.571 313 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 313 I C 0.016 176.165 176.117 0.054 0.000 1.115 313 I CA -0.100 61.227 61.300 0.045 0.000 1.045 313 I CB 2.034 40.015 38.000 -0.033 0.000 1.238 313 I HN 0.790 nan 8.210 nan 0.000 0.424 314 S N 4.554 120.294 115.700 0.066 0.000 2.645 314 S HA 0.534 5.004 4.470 -0.000 0.000 0.266 314 S C 0.317 174.979 174.600 0.103 0.000 1.258 314 S CA -0.260 57.992 58.200 0.087 0.000 0.990 314 S CB 1.336 64.620 63.200 0.139 0.000 0.967 314 S HN 0.743 nan 8.310 nan 0.000 0.556 315 S N 0.765 116.528 115.700 0.104 0.000 2.617 315 S HA 0.392 4.862 4.470 -0.000 0.000 0.259 315 S C 0.441 175.155 174.600 0.190 0.000 1.301 315 S CA -0.260 58.005 58.200 0.108 0.000 0.984 315 S CB -0.501 62.750 63.200 0.086 0.000 0.954 315 S HN 1.179 nan 8.310 nan 0.000 0.572 316 T N 0.135 114.769 114.554 0.134 0.000 2.907 316 T HA 0.478 4.828 4.350 -0.000 0.000 0.298 316 T C -0.116 174.726 174.700 0.236 0.000 1.017 316 T CA -0.810 61.364 62.100 0.122 0.000 1.118 316 T CB -0.057 68.831 68.868 0.034 0.000 0.948 316 T HN 0.898 nan 8.240 nan 0.000 0.531 317 W N 3.006 124.311 121.300 0.008 0.000 3.018 317 W HA 0.612 5.272 4.660 -0.000 0.000 0.352 317 W C -1.072 175.460 176.519 0.021 0.000 1.230 317 W CA -1.014 56.325 57.345 -0.010 0.000 1.162 317 W CB 0.678 30.046 29.460 -0.154 0.000 1.483 317 W HN 0.990 nan 8.180 nan 0.000 0.584 318 H N -2.125 116.920 119.070 -0.041 0.000 2.966 318 H HA 0.434 4.990 4.556 -0.000 0.000 0.330 318 H C -1.800 173.451 175.328 -0.129 0.000 1.292 318 H CA -1.352 54.520 56.048 -0.294 0.000 1.127 318 H CB 0.739 30.411 29.762 -0.149 0.000 1.863 318 H HN 0.567 nan 8.280 nan 0.000 0.543 319 W N 1.096 122.372 121.300 -0.040 0.000 2.322 319 W HA 0.616 5.276 4.660 -0.000 0.000 0.307 319 W C 0.579 177.053 176.519 -0.076 0.000 1.220 319 W CA -0.240 57.086 57.345 -0.031 0.000 1.210 319 W CB 1.071 30.503 29.460 -0.046 0.000 1.223 319 W HN 0.763 nan 8.180 nan 0.000 0.511 320 A N 3.265 126.171 122.820 0.143 0.000 2.280 320 A HA 0.623 4.943 4.320 -0.000 0.000 0.268 320 A C 0.626 178.283 177.584 0.122 0.000 1.111 320 A CA 0.131 52.219 52.037 0.084 0.000 0.814 320 A CB 0.195 19.217 19.000 0.036 0.000 1.093 320 A HN 0.752 nan 8.150 nan 0.000 0.498 321 S N -1.087 114.671 115.700 0.096 0.000 3.716 321 S HA -0.112 4.358 4.470 -0.000 0.000 0.741 321 S C -1.880 172.754 174.600 0.057 0.000 1.683 321 S CA 0.437 58.677 58.200 0.068 0.000 1.667 321 S CB -0.844 62.389 63.200 0.055 0.000 0.373 321 S HN 0.727 nan 8.310 nan 0.000 0.933 322 P HA 0.012 nan 4.420 nan 0.000 0.228 322 P C 1.103 178.411 177.300 0.012 0.000 1.151 322 P CA 0.782 63.896 63.100 0.023 0.000 0.770 322 P CB 0.119 31.828 31.700 0.015 0.000 0.786 323 K N -0.314 120.090 120.400 0.007 0.000 2.439 323 K HA 0.098 4.418 4.320 -0.000 0.000 0.197 323 K C 0.793 177.371 176.600 -0.038 0.000 1.041 323 K CA 0.002 56.278 56.287 -0.018 0.000 0.970 323 K CB -0.249 32.232 32.500 -0.030 0.000 0.773 323 K HN 0.095 nan 8.250 nan 0.000 0.479 324 A N 2.517 125.332 122.820 -0.009 0.000 2.531 324 A HA 0.044 4.364 4.320 -0.000 0.000 0.236 324 A C -1.282 176.278 177.584 -0.040 0.000 1.062 324 A CA -0.888 51.134 52.037 -0.026 0.000 0.760 324 A CB 0.048 19.088 19.000 0.067 0.000 0.995 324 A HN 0.082 nan 8.150 nan 0.000 0.501 325 P HA -0.045 nan 4.420 nan 0.000 0.223 325 P C 0.148 177.575 177.300 0.212 0.000 1.151 325 P CA 1.614 64.752 63.100 0.063 0.000 0.787 325 P CB -0.054 31.703 31.700 0.095 0.000 0.788 326 H N -3.051 116.080 119.070 0.102 0.000 2.981 326 H HA 0.379 4.935 4.556 -0.000 0.000 0.327 326 H C -0.494 174.876 175.328 0.070 0.000 1.342 326 H CA -0.818 55.283 56.048 0.088 0.000 1.123 326 H CB 0.694 30.571 29.762 0.192 0.000 1.851 326 H HN -0.281 nan 8.280 nan 0.000 0.531 327 K N 0.277 120.651 120.400 -0.042 0.000 2.399 327 K HA 0.129 4.449 4.320 -0.000 0.000 0.204 327 K C -0.046 176.472 176.600 -0.136 0.000 1.023 327 K CA -0.443 55.776 56.287 -0.113 0.000 1.127 327 K CB 0.267 32.696 32.500 -0.119 0.000 0.856 327 K HN 0.412 nan 8.250 nan 0.000 0.514 328 H N 1.180 120.366 119.070 0.192 0.000 2.852 328 H HA 0.105 4.661 4.556 -0.000 0.000 0.362 328 H C 0.558 175.895 175.328 0.015 0.000 1.122 328 H CA 0.093 56.221 56.048 0.133 0.000 1.419 328 H CB 0.688 30.575 29.762 0.207 0.000 1.401 328 H HN 0.169 nan 8.280 nan 0.000 0.609 329 A N 2.783 125.647 122.820 0.073 0.000 2.296 329 A HA 0.538 4.858 4.320 -0.000 0.000 0.264 329 A C 0.232 177.743 177.584 -0.122 0.000 1.097 329 A CA -0.299 51.704 52.037 -0.057 0.000 0.811 329 A CB 0.356 19.319 19.000 -0.063 0.000 1.072 329 A HN 0.643 nan 8.150 nan 0.000 0.495 330 I N -0.164 120.193 120.570 -0.355 0.000 2.722 330 I HA 0.445 4.615 4.170 -0.000 0.000 0.295 330 I C -1.175 174.716 176.117 -0.376 0.000 1.161 330 I CA -0.755 60.239 61.300 -0.510 0.000 1.032 330 I CB 2.347 39.602 38.000 -1.241 0.000 1.244 330 I HN 0.306 nan 8.210 nan 0.000 0.421 331 V N 3.178 123.060 119.914 -0.053 0.000 2.656 331 V HA 0.451 4.571 4.120 -0.000 0.000 0.307 331 V C -0.283 175.965 176.094 0.258 0.000 1.051 331 V CA -0.440 61.955 62.300 0.157 0.000 0.893 331 V CB 2.341 34.263 31.823 0.164 0.000 0.999 331 V HN 0.753 nan 8.190 nan 0.000 0.426 332 T N 4.173 118.919 114.554 0.320 0.000 2.767 332 T HA 0.611 4.961 4.350 -0.000 0.000 0.284 332 T C -0.431 174.330 174.700 0.102 0.000 0.973 332 T CA -0.307 61.931 62.100 0.231 0.000 0.996 332 T CB 1.409 70.433 68.868 0.259 0.000 0.927 332 T HN 0.366 nan 8.240 nan 0.000 0.456 333 V N 4.013 123.945 119.914 0.030 0.000 2.448 333 V HA 0.626 4.746 4.120 -0.000 0.000 0.295 333 V C 0.599 176.568 176.094 -0.207 0.000 1.025 333 V CA -0.907 61.308 62.300 -0.142 0.000 0.859 333 V CB 1.806 33.489 31.823 -0.234 0.000 0.988 333 V HN 1.081 nan 8.190 nan 0.000 0.431 334 T N 1.671 116.069 114.554 -0.260 0.000 2.948 334 T HA 0.793 5.143 4.350 -0.000 0.000 0.285 334 T C -1.089 173.275 174.700 -0.560 0.000 1.019 334 T CA -0.525 61.446 62.100 -0.216 0.000 1.013 334 T CB 1.648 70.492 68.868 -0.040 0.000 1.117 334 T HN 0.359 nan 8.240 nan 0.000 0.533 335 Y N -0.804 119.524 120.300 0.046 0.000 2.524 335 Y HA 0.422 4.972 4.550 -0.000 0.000 0.347 335 Y C 1.143 177.104 175.900 0.101 0.000 1.005 335 Y CA -1.040 57.107 58.100 0.078 0.000 1.025 335 Y CB 1.691 40.163 38.460 0.021 0.000 1.275 335 Y HN 0.997 nan 8.280 nan 0.000 0.460 336 H N 0.652 119.828 119.070 0.177 0.000 2.457 336 H HA 0.101 4.657 4.556 -0.000 0.000 0.294 336 H C -0.043 175.371 175.328 0.143 0.000 1.064 336 H CA 1.174 57.300 56.048 0.129 0.000 1.330 336 H CB 0.426 30.245 29.762 0.094 0.000 1.395 336 H HN 0.487 nan 8.280 nan 0.000 0.541 337 S N -2.016 113.742 115.700 0.097 0.000 2.587 337 S HA 0.154 4.624 4.470 -0.000 0.000 0.269 337 S C 0.363 175.011 174.600 0.080 0.000 1.154 337 S CA -0.642 57.572 58.200 0.024 0.000 0.824 337 S CB 1.323 64.544 63.200 0.035 0.000 1.118 337 S HN 0.331 nan 8.310 nan 0.000 0.462 338 E N 0.629 120.865 120.200 0.060 0.000 2.153 338 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 338 E C 1.190 177.799 176.600 0.014 0.000 0.988 338 E CA 1.650 58.066 56.400 0.025 0.000 0.811 338 E CB -0.167 29.578 29.700 0.076 0.000 0.746 338 E HN 0.701 nan 8.360 nan 0.000 0.466 339 E N 0.900 121.133 120.200 0.054 0.000 2.077 339 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 339 E C 1.944 178.595 176.600 0.084 0.000 0.989 339 E CA 1.072 57.511 56.400 0.065 0.000 0.800 339 E CB -0.150 29.599 29.700 0.082 0.000 0.746 339 E HN 0.239 nan 8.360 nan 0.000 0.452 340 Q N 0.550 120.430 119.800 0.132 0.000 2.050 340 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 340 Q C 2.332 178.420 176.000 0.147 0.000 0.980 340 Q CA 1.430 57.356 55.803 0.205 0.000 0.840 340 Q CB -0.018 28.912 28.738 0.320 0.000 0.898 340 Q HN 0.138 nan 8.270 nan 0.000 0.424 341 R N -0.013 120.420 120.500 -0.112 0.000 2.096 341 R HA -0.253 4.087 4.340 -0.000 0.000 0.240 341 R C 2.344 178.514 176.300 -0.217 0.000 1.139 341 R CA 2.044 57.762 56.100 -0.637 0.000 0.952 341 R CB -0.153 29.608 30.300 -0.899 0.000 0.854 341 R HN 0.214 nan 8.270 nan 0.000 0.436 342 Q N 0.608 120.357 119.800 -0.083 0.000 2.084 342 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 342 Q C 1.958 177.991 176.000 0.054 0.000 0.978 342 Q CA 2.103 57.901 55.803 -0.009 0.000 0.844 342 Q CB -0.168 28.573 28.738 0.005 0.000 0.898 342 Q HN 0.480 nan 8.270 nan 0.000 0.426 343 Q N -1.189 118.663 119.800 0.086 0.000 2.124 343 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 343 Q C 1.877 177.962 176.000 0.142 0.000 0.977 343 Q CA 1.543 57.411 55.803 0.108 0.000 0.850 343 Q CB -0.320 28.493 28.738 0.124 0.000 0.901 343 Q HN 0.534 nan 8.270 nan 0.000 0.429 344 F N 0.528 120.507 119.950 0.049 0.000 2.069 344 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 344 F C 1.649 177.446 175.800 -0.004 0.000 1.113 344 F CA 1.510 59.552 58.000 0.070 0.000 1.214 344 F CB -0.045 39.090 39.000 0.226 0.000 0.978 344 F HN 0.059 nan 8.300 nan 0.000 0.474 345 L N 0.230 121.635 121.223 0.304 0.000 2.141 345 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 345 L C 1.971 178.863 176.870 0.037 0.000 1.094 345 L CA 1.579 56.523 54.840 0.174 0.000 0.763 345 L CB -0.911 41.224 42.059 0.126 0.000 0.908 345 L HN 0.240 nan 8.230 nan 0.000 0.437 346 N N -0.877 117.841 118.700 0.030 0.000 2.289 346 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 346 N C 1.595 177.085 175.510 -0.033 0.000 1.016 346 N CA 0.888 53.942 53.050 0.006 0.000 0.872 346 N CB 0.207 38.707 38.487 0.021 0.000 0.973 346 N HN 0.113 nan 8.380 nan 0.000 0.433 347 V N 0.205 120.062 119.914 -0.094 0.000 2.908 347 V HA 0.072 4.192 4.120 -0.000 0.000 0.240 347 V C 0.569 176.513 176.094 -0.251 0.000 1.117 347 V CA 0.278 62.497 62.300 -0.134 0.000 1.133 347 V CB 0.680 32.429 31.823 -0.124 0.000 0.857 347 V HN -0.072 nan 8.190 nan 0.000 0.478 348 V N 2.032 121.656 119.914 -0.482 0.000 2.572 348 V HA 0.130 4.250 4.120 -0.000 0.000 0.291 348 V C 0.191 176.145 176.094 -0.233 0.000 1.039 348 V CA -0.121 61.819 62.300 -0.600 0.000 1.055 348 V CB 0.608 31.797 31.823 -1.057 0.000 0.969 348 V HN 0.377 nan 8.190 nan 0.000 0.482 349 K N 5.611 125.943 120.400 -0.114 0.000 2.264 349 K HA 0.504 4.824 4.320 -0.000 0.000 0.277 349 K C -0.633 175.955 176.600 -0.020 0.000 1.067 349 K CA -0.201 56.062 56.287 -0.041 0.000 0.900 349 K CB 0.991 33.486 32.500 -0.008 0.000 1.124 349 K HN 0.545 nan 8.250 nan 0.000 0.469 350 I N 5.309 125.840 120.570 -0.065 0.000 2.371 350 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 350 I C -1.970 174.010 176.117 -0.228 0.000 1.028 350 I CA -2.455 58.724 61.300 -0.202 0.000 1.345 350 I CB 0.736 38.662 38.000 -0.124 0.000 1.407 350 I HN 0.267 nan 8.210 nan 0.000 0.501 351 P HA -0.020 nan 4.420 nan 0.000 0.263 351 P C -1.999 175.211 177.300 -0.150 0.000 1.175 351 P CA -0.667 62.301 63.100 -0.219 0.000 0.761 351 P CB -0.052 31.485 31.700 -0.273 0.000 0.794 352 P HA -0.218 nan 4.420 nan 0.000 0.218 352 P C 1.319 178.582 177.300 -0.061 0.000 1.146 352 P CA 1.850 64.918 63.100 -0.055 0.000 0.820 352 P CB -0.396 31.281 31.700 -0.039 0.000 0.778 353 T N -3.605 110.899 114.554 -0.082 0.000 2.937 353 T HA 0.040 4.390 4.350 -0.000 0.000 0.260 353 T C 0.936 175.579 174.700 -0.095 0.000 1.051 353 T CA 0.253 62.309 62.100 -0.073 0.000 1.141 353 T CB -0.850 67.979 68.868 -0.065 0.000 0.879 353 T HN -0.028 nan 8.240 nan 0.000 0.459 354 I N 2.599 123.085 120.570 -0.141 0.000 2.533 354 I HA 0.226 4.396 4.170 -0.000 0.000 0.284 354 I C 0.631 176.727 176.117 -0.036 0.000 1.109 354 I CA -0.400 60.821 61.300 -0.131 0.000 1.412 354 I CB 0.523 38.347 38.000 -0.293 0.000 1.396 354 I HN 0.081 nan 8.210 nan 0.000 0.543 355 R N 5.601 126.082 120.500 -0.032 0.000 2.573 355 R HA 0.534 4.874 4.340 -0.000 0.000 0.272 355 R C -0.498 175.859 176.300 0.094 0.000 1.009 355 R CA -0.767 55.331 56.100 -0.004 0.000 1.059 355 R CB 1.382 31.592 30.300 -0.150 0.000 1.112 355 R HN 0.659 nan 8.270 nan 0.000 0.517 356 H N -0.411 118.607 119.070 -0.087 0.000 2.961 356 H HA 0.539 5.094 4.556 -0.000 0.000 0.371 356 H C -1.343 173.862 175.328 -0.204 0.000 1.190 356 H CA -1.069 54.847 56.048 -0.221 0.000 1.138 356 H CB 1.941 31.516 29.762 -0.312 0.000 1.816 356 H HN 0.433 nan 8.280 nan 0.000 0.551 357 K N 1.943 122.170 120.400 -0.289 0.000 2.469 357 K HA 0.482 4.802 4.320 -0.000 0.000 0.254 357 K C -0.702 175.783 176.600 -0.191 0.000 0.939 357 K CA -0.845 55.286 56.287 -0.260 0.000 0.812 357 K CB 2.932 35.329 32.500 -0.171 0.000 1.301 357 K HN 0.358 nan 8.250 nan 0.000 0.433 358 L N 1.285 122.414 121.223 -0.157 0.000 2.334 358 L HA 0.753 5.093 4.340 -0.000 0.000 0.275 358 L C 0.480 177.275 176.870 -0.126 0.000 1.036 358 L CA -0.505 54.242 54.840 -0.156 0.000 0.807 358 L CB 1.457 43.427 42.059 -0.149 0.000 1.231 358 L HN 0.952 nan 8.230 nan 0.000 0.438 359 G N 1.089 109.775 108.800 -0.191 0.000 2.494 359 G HA2 0.588 4.548 3.960 -0.000 0.000 0.308 359 G HA3 0.588 4.548 3.960 -0.000 0.000 0.308 359 G C -2.035 172.664 174.900 -0.336 0.000 1.263 359 G CA -0.400 44.636 45.100 -0.107 0.000 0.840 359 G HN 0.273 nan 8.290 nan 0.000 0.479 360 F N 0.173 120.148 119.950 0.041 0.000 2.613 360 F HA 0.814 5.341 4.527 -0.000 0.000 0.314 360 F C 0.432 176.266 175.800 0.058 0.000 1.075 360 F CA -0.807 57.222 58.000 0.048 0.000 0.945 360 F CB 2.587 41.607 39.000 0.034 0.000 1.310 360 F HN 0.659 nan 8.300 nan 0.000 0.467 361 M N -0.389 119.362 119.600 0.251 0.000 2.593 361 M HA 0.655 5.135 4.480 -0.000 0.000 0.290 361 M C -1.206 175.189 176.300 0.159 0.000 1.244 361 M CA -0.814 54.588 55.300 0.171 0.000 0.857 361 M CB 2.099 34.765 32.600 0.111 0.000 1.738 361 M HN 0.351 nan 8.290 nan 0.000 0.461 362 S N 2.159 117.931 115.700 0.120 0.000 2.537 362 S HA 0.075 4.545 4.470 -0.000 0.000 0.286 362 S C 0.857 175.525 174.600 0.113 0.000 1.299 362 S CA -0.409 57.861 58.200 0.115 0.000 1.067 362 S CB 0.746 64.019 63.200 0.121 0.000 0.864 362 S HN 0.886 nan 8.310 nan 0.000 0.494 363 M N 3.087 122.758 119.600 0.117 0.000 2.202 363 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 363 M C 2.086 178.459 176.300 0.122 0.000 1.063 363 M CA 1.632 56.996 55.300 0.107 0.000 1.097 363 M CB -0.302 32.354 32.600 0.093 0.000 1.382 363 M HN 0.961 nan 8.290 nan 0.000 0.413 364 H N 0.339 119.425 119.070 0.027 0.000 2.426 364 H HA -0.177 4.379 4.556 -0.000 0.000 0.298 364 H C 1.651 176.987 175.328 0.013 0.000 1.107 364 H CA 1.640 57.699 56.048 0.018 0.000 1.298 364 H CB -0.055 29.716 29.762 0.014 0.000 1.377 364 H HN 0.456 nan 8.280 nan 0.000 0.519 365 L N 1.030 122.208 121.223 -0.076 0.000 2.376 365 L HA -0.002 4.338 4.340 -0.000 0.000 0.219 365 L C 1.142 177.949 176.870 -0.104 0.000 1.133 365 L CA -0.039 54.702 54.840 -0.165 0.000 0.816 365 L CB -0.058 41.953 42.059 -0.080 0.000 0.933 365 L HN 0.175 nan 8.230 nan 0.000 0.449 366 L N 0.000 121.200 121.223 -0.039 0.000 2.949 366 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 366 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 366 L CB 0.000 42.067 42.059 0.013 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502