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 1sc1_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYACSCDV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM PTTERVTLTR CFYLFPGH 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 317 A HA 0.000 nan 4.320 nan 0.000 0.244 317 A C 0.000 177.581 177.584 -0.005 0.000 1.274 317 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 317 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 318 I N -0.825 119.741 120.570 -0.006 0.000 2.460 318 I HA 0.917 5.088 4.170 0.001 0.000 0.298 318 I C -0.231 175.879 176.117 -0.011 0.000 0.989 318 I CA -0.777 60.518 61.300 -0.008 0.000 1.173 318 I CB 1.491 39.486 38.000 -0.008 0.000 1.338 318 I HN 0.468 nan 8.210 nan 0.000 0.456 319 K N 3.486 123.878 120.400 -0.014 0.000 2.385 319 K HA 0.555 4.875 4.320 0.001 0.000 0.248 319 K C -1.133 175.450 176.600 -0.029 0.000 0.955 319 K CA -0.827 55.448 56.287 -0.020 0.000 0.816 319 K CB 1.839 34.329 32.500 -0.017 0.000 1.250 319 K HN 0.632 nan 8.250 nan 0.000 0.434 320 K N 1.086 121.460 120.400 -0.043 0.000 2.205 320 K HA 0.719 5.040 4.320 0.001 0.000 0.279 320 K C -1.191 175.353 176.600 -0.092 0.000 1.027 320 K CA -0.498 55.749 56.287 -0.067 0.000 0.932 320 K CB 1.345 33.795 32.500 -0.083 0.000 1.032 320 K HN 0.653 nan 8.250 nan 0.000 0.466 321 A N 3.061 125.823 122.820 -0.097 0.000 2.449 321 A HA 0.370 4.691 4.320 0.001 0.000 0.302 321 A C -1.207 176.312 177.584 -0.109 0.000 1.048 321 A CA -0.838 51.144 52.037 -0.092 0.000 0.708 321 A CB 0.650 19.639 19.000 -0.019 0.000 1.274 321 A HN 0.754 nan 8.150 nan 0.000 0.410 322 H N 1.999 121.081 119.070 0.019 0.000 2.815 322 H HA 0.070 4.627 4.556 0.001 0.000 0.350 322 H C 1.443 176.795 175.328 0.040 0.000 1.080 322 H CA 1.307 57.373 56.048 0.030 0.000 1.433 322 H CB 1.092 30.875 29.762 0.035 0.000 1.432 322 H HN 0.760 nan 8.280 nan 0.000 0.592 323 I N 0.555 121.225 120.570 0.167 0.000 2.353 323 I HA -0.010 4.161 4.170 0.001 0.000 0.248 323 I C 0.701 176.919 176.117 0.167 0.000 1.119 323 I CA 1.252 62.628 61.300 0.127 0.000 1.417 323 I CB 0.246 38.300 38.000 0.090 0.000 1.078 323 I HN 0.454 nan 8.210 nan 0.000 0.421 324 E N 1.780 122.091 120.200 0.185 0.000 2.141 324 E HA 0.454 4.805 4.350 0.001 0.000 0.259 324 E C -0.935 175.788 176.600 0.206 0.000 0.883 324 E CA -0.733 55.813 56.400 0.244 0.000 0.744 324 E CB 0.690 30.490 29.700 0.166 0.000 1.150 324 E HN 0.315 nan 8.360 nan 0.000 0.420 325 K N 3.148 123.669 120.400 0.202 0.000 2.556 325 K HA 0.210 4.530 4.320 0.001 0.000 0.274 325 K C -1.150 175.422 176.600 -0.047 0.000 0.966 325 K CA -0.497 55.833 56.287 0.072 0.000 0.865 325 K CB 1.223 33.746 32.500 0.039 0.000 1.444 325 K HN 0.535 nan 8.250 nan 0.000 0.433 326 D N 1.025 121.392 120.400 -0.055 0.000 2.907 326 D HA -0.202 4.439 4.640 0.001 0.000 0.226 326 D C -0.785 175.373 176.300 -0.236 0.000 1.141 326 D CA 1.077 54.988 54.000 -0.149 0.000 0.779 326 D CB -1.242 39.433 40.800 -0.208 0.000 1.095 326 D HN 0.167 nan 8.370 nan 0.000 0.430 327 F N 0.342 120.295 119.950 0.004 0.000 2.425 327 F HA 0.662 5.190 4.527 0.001 0.000 0.331 327 F C 0.646 176.484 175.800 0.063 0.000 1.085 327 F CA -0.829 57.189 58.000 0.031 0.000 1.028 327 F CB 1.597 40.614 39.000 0.030 0.000 1.177 327 F HN -0.057 nan 8.300 nan 0.000 0.487 328 I N 2.183 122.953 120.570 0.333 0.000 2.610 328 I HA 0.708 4.878 4.170 0.001 0.000 0.289 328 I C -1.474 174.822 176.117 0.298 0.000 1.163 328 I CA -0.308 61.169 61.300 0.295 0.000 1.044 328 I CB 1.232 39.419 38.000 0.311 0.000 1.251 328 I HN 0.636 nan 8.210 nan 0.000 0.424 329 A N 6.248 129.199 122.820 0.218 0.000 2.340 329 A HA 0.818 5.139 4.320 0.001 0.000 0.331 329 A C -1.651 176.012 177.584 0.131 0.000 1.140 329 A CA -0.382 51.749 52.037 0.156 0.000 0.801 329 A CB 1.127 20.173 19.000 0.077 0.000 1.234 329 A HN 0.631 nan 8.150 nan 0.000 0.469 330 F N 2.171 122.012 119.950 -0.182 0.000 2.612 330 F HA 0.552 5.079 4.527 0.001 0.000 0.332 330 F C -0.878 174.838 175.800 -0.140 0.000 1.167 330 F CA -1.261 56.520 58.000 -0.366 0.000 0.970 330 F CB 1.290 39.641 39.000 -1.082 0.000 1.234 330 F HN 0.638 nan 8.300 nan 0.000 0.453 331 C N 2.967 121.969 119.300 -0.497 0.000 2.498 331 C HA 0.789 5.250 4.460 0.001 0.000 0.316 331 C C -0.063 174.443 174.990 -0.807 0.000 1.209 331 C CA -1.101 57.615 59.018 -0.504 0.000 1.518 331 C CB 0.881 28.454 27.740 -0.279 0.000 2.147 331 C HN 0.832 nan 8.230 nan 0.000 0.483 332 S N 0.823 115.897 115.700 -1.044 0.000 2.461 332 S HA 0.481 4.952 4.470 0.001 0.000 0.322 332 S C 0.316 174.576 174.600 -0.566 0.000 1.063 332 S CA -0.271 57.317 58.200 -1.020 0.000 1.120 332 S CB 0.785 62.961 63.200 -1.707 0.000 0.968 332 S HN 0.932 nan 8.310 nan 0.000 0.467 333 S N 1.422 116.887 115.700 -0.393 0.000 2.578 333 S HA 0.160 4.631 4.470 0.001 0.000 0.231 333 S C 0.430 174.899 174.600 -0.219 0.000 0.994 333 S CA -0.547 57.498 58.200 -0.257 0.000 0.956 333 S CB -0.486 62.598 63.200 -0.194 0.000 0.870 333 S HN 0.771 nan 8.310 nan 0.000 0.494 334 T N 4.872 119.270 114.554 -0.261 0.000 2.867 334 T HA 0.244 4.594 4.350 0.001 0.000 0.297 334 T C -2.525 172.065 174.700 -0.183 0.000 0.989 334 T CA -1.059 60.913 62.100 -0.215 0.000 1.159 334 T CB -0.162 68.554 68.868 -0.254 0.000 0.928 334 T HN 0.194 nan 8.240 nan 0.000 0.538 335 P HA 0.113 nan 4.420 nan 0.000 0.261 335 P C -0.487 176.756 177.300 -0.094 0.000 1.173 335 P CA 0.275 63.315 63.100 -0.101 0.000 0.760 335 P CB 0.373 32.026 31.700 -0.078 0.000 0.783 336 D N 1.807 122.163 120.400 -0.073 0.000 2.846 336 D HA 0.068 4.709 4.640 0.001 0.000 0.279 336 D C -0.184 176.103 176.300 -0.021 0.000 1.222 336 D CA -0.514 53.456 54.000 -0.050 0.000 0.769 336 D CB -0.100 40.665 40.800 -0.057 0.000 1.299 336 D HN 0.266 nan 8.370 nan 0.000 0.537 337 N N -0.025 118.667 118.700 -0.013 0.000 2.513 337 N HA 0.183 4.924 4.740 0.001 0.000 0.274 337 N C 0.253 175.778 175.510 0.026 0.000 1.189 337 N CA -0.740 52.313 53.050 0.005 0.000 0.975 337 N CB 1.924 40.413 38.487 0.003 0.000 1.157 337 N HN 0.010 nan 8.380 nan 0.000 0.465 338 V N 0.952 120.888 119.914 0.037 0.000 2.788 338 V HA -0.081 4.039 4.120 0.001 0.000 0.307 338 V C 0.683 176.829 176.094 0.087 0.000 1.069 338 V CA 0.318 62.649 62.300 0.051 0.000 1.173 338 V CB 0.966 32.818 31.823 0.048 0.000 0.925 338 V HN 0.858 nan 8.190 nan 0.000 0.492 339 S N 6.934 122.684 115.700 0.084 0.000 2.565 339 S HA 0.093 4.564 4.470 0.001 0.000 0.276 339 S C 0.571 175.280 174.600 0.182 0.000 1.326 339 S CA -0.073 58.202 58.200 0.125 0.000 1.045 339 S CB 0.421 63.681 63.200 0.099 0.000 0.918 339 S HN 0.970 nan 8.310 nan 0.000 0.505 340 W N 5.855 127.168 121.300 0.022 0.000 2.378 340 W HA -0.036 4.625 4.660 0.002 0.000 0.313 340 W C 0.651 177.194 176.519 0.039 0.000 1.197 340 W CA 0.506 57.864 57.345 0.023 0.000 1.304 340 W CB -0.015 29.456 29.460 0.017 0.000 1.148 340 W HN 0.628 nan 8.180 nan 0.000 0.494 341 R N 1.432 121.948 120.500 0.027 0.000 2.298 341 R HA 0.042 4.383 4.340 0.001 0.000 0.310 341 R C -0.883 175.450 176.300 0.055 0.000 1.068 341 R CA -0.423 55.642 56.100 -0.058 0.000 0.957 341 R CB -0.113 30.204 30.300 0.028 0.000 1.003 341 R HN 0.224 nan 8.270 nan 0.000 0.454 342 H N 1.926 120.927 119.070 -0.115 0.000 2.794 342 H HA -0.061 4.496 4.556 0.000 0.000 0.324 342 H C -1.711 173.586 175.328 -0.052 0.000 1.037 342 H CA 0.306 56.310 56.048 -0.073 0.000 1.062 342 H CB -0.555 29.186 29.762 -0.035 0.000 1.622 342 H HN 0.588 nan 8.280 nan 0.000 0.371 343 P HA -0.090 nan 4.420 nan 0.000 0.222 343 P C 1.072 178.271 177.300 -0.169 0.000 1.153 343 P CA 1.652 64.686 63.100 -0.111 0.000 0.798 343 P CB 0.113 31.752 31.700 -0.102 0.000 0.796 344 T N -3.982 110.382 114.554 -0.316 0.000 3.380 344 T HA 0.175 4.525 4.350 0.001 0.000 0.250 344 T C 0.823 175.315 174.700 -0.347 0.000 1.082 344 T CA -0.216 61.699 62.100 -0.308 0.000 0.968 344 T CB -0.887 67.805 68.868 -0.293 0.000 1.027 344 T HN -0.037 nan 8.240 nan 0.000 0.575 345 M N 2.419 121.846 119.600 -0.288 0.000 2.228 345 M HA 0.362 4.842 4.480 0.001 0.000 0.351 345 M C 0.903 177.178 176.300 -0.042 0.000 1.233 345 M CA -0.133 55.093 55.300 -0.122 0.000 1.129 345 M CB 0.607 33.197 32.600 -0.016 0.000 1.604 345 M HN 0.474 nan 8.290 nan 0.000 0.457 346 G N 2.257 111.056 108.800 -0.001 0.000 2.432 346 G HA2 0.160 4.120 3.960 0.001 0.000 0.257 346 G HA3 0.160 4.120 3.960 0.001 0.000 0.257 346 G C -0.073 174.858 174.900 0.053 0.000 1.238 346 G CA -0.487 44.626 45.100 0.023 0.000 0.838 346 G HN 0.791 nan 8.290 nan 0.000 0.547 347 S N 0.805 116.544 115.700 0.065 0.000 2.563 347 S HA -0.095 4.375 4.470 0.001 0.000 0.294 347 S C 1.522 176.205 174.600 0.138 0.000 1.279 347 S CA -0.004 58.259 58.200 0.104 0.000 1.069 347 S CB 1.119 64.398 63.200 0.132 0.000 0.828 347 S HN 0.917 nan 8.310 nan 0.000 0.497 348 V N 6.470 126.492 119.914 0.179 0.000 2.548 348 V HA 0.023 4.144 4.120 0.001 0.000 0.249 348 V C 1.682 178.005 176.094 0.382 0.000 1.055 348 V CA 2.188 64.638 62.300 0.251 0.000 1.065 348 V CB -1.067 30.919 31.823 0.272 0.000 0.681 348 V HN 0.970 nan 8.190 nan 0.000 0.462 349 F N 0.723 120.804 119.950 0.218 0.000 2.095 349 F HA -0.188 4.339 4.527 0.001 0.000 0.298 349 F C 2.053 177.982 175.800 0.214 0.000 1.104 349 F CA 2.190 60.336 58.000 0.243 0.000 1.232 349 F CB -0.424 38.597 39.000 0.036 0.000 0.987 349 F HN 0.138 nan 8.300 nan 0.000 0.475 350 I N 0.944 121.432 120.570 -0.136 0.000 2.202 350 I HA -0.170 4.000 4.170 0.001 0.000 0.242 350 I C 2.837 178.902 176.117 -0.087 0.000 1.091 350 I CA 1.545 62.708 61.300 -0.230 0.000 1.368 350 I CB -2.188 35.783 38.000 -0.049 0.000 1.058 350 I HN 0.332 nan 8.210 nan 0.000 0.410 351 G N 0.348 109.159 108.800 0.018 0.000 2.440 351 G HA2 -0.315 3.646 3.960 0.001 0.000 0.218 351 G HA3 -0.315 3.646 3.960 0.001 0.000 0.218 351 G C 1.908 176.837 174.900 0.047 0.000 1.154 351 G CA 0.927 46.052 45.100 0.042 0.000 0.767 351 G HN 0.237 nan 8.290 nan 0.000 0.552 352 R N -0.400 120.140 120.500 0.068 0.000 2.093 352 R HA 0.148 4.488 4.340 0.001 0.000 0.224 352 R C 2.359 178.713 176.300 0.091 0.000 1.101 352 R CA 0.653 56.786 56.100 0.055 0.000 0.979 352 R CB -0.656 29.573 30.300 -0.119 0.000 0.877 352 R HN 0.329 nan 8.270 nan 0.000 0.441 353 L N 0.385 121.612 121.223 0.006 0.000 2.042 353 L HA -0.072 4.269 4.340 0.001 0.000 0.210 353 L C 1.811 178.725 176.870 0.074 0.000 1.076 353 L CA 1.786 56.646 54.840 0.033 0.000 0.749 353 L CB -0.384 41.597 42.059 -0.130 0.000 0.893 353 L HN 0.267 nan 8.230 nan 0.000 0.432 354 I N -0.684 119.904 120.570 0.030 0.000 2.252 354 I HA -0.273 3.898 4.170 0.001 0.000 0.245 354 I C 2.361 178.498 176.117 0.035 0.000 1.102 354 I CA 1.342 62.659 61.300 0.028 0.000 1.385 354 I CB -0.323 37.683 38.000 0.010 0.000 1.064 354 I HN 0.320 nan 8.210 nan 0.000 0.414 355 E N -0.159 120.073 120.200 0.054 0.000 2.077 355 E HA -0.236 4.115 4.350 0.001 0.000 0.193 355 E C 2.097 178.679 176.600 -0.030 0.000 0.989 355 E CA 1.307 57.711 56.400 0.006 0.000 0.800 355 E CB -0.087 29.622 29.700 0.014 0.000 0.746 355 E HN 0.537 nan 8.360 nan 0.000 0.452 356 H N -0.799 118.282 119.070 0.019 0.000 2.428 356 H HA 0.022 4.578 4.556 0.001 0.000 0.296 356 H C 1.815 177.183 175.328 0.067 0.000 1.062 356 H CA 1.000 57.119 56.048 0.119 0.000 1.350 356 H CB 0.158 30.024 29.762 0.173 0.000 1.403 356 H HN 0.067 nan 8.280 nan 0.000 0.533 357 M N 0.239 119.910 119.600 0.118 0.000 2.117 357 M HA -0.167 4.314 4.480 0.001 0.000 0.262 357 M C 1.956 178.234 176.300 -0.036 0.000 1.065 357 M CA 1.551 56.862 55.300 0.018 0.000 1.114 357 M CB -0.753 31.854 32.600 0.012 0.000 1.361 357 M HN 0.378 nan 8.290 nan 0.000 0.408 358 Q N -0.592 119.177 119.800 -0.052 0.000 2.084 358 Q HA -0.226 4.114 4.340 0.001 0.000 0.202 358 Q C 1.974 177.879 176.000 -0.158 0.000 0.978 358 Q CA 1.711 57.462 55.803 -0.088 0.000 0.844 358 Q CB -0.019 28.671 28.738 -0.081 0.000 0.898 358 Q HN 0.415 nan 8.270 nan 0.000 0.426 359 E N -0.615 119.419 120.200 -0.277 0.000 2.086 359 E HA -0.119 4.232 4.350 0.001 0.000 0.190 359 E C 0.557 176.843 176.600 -0.523 0.000 0.975 359 E CA 1.132 57.218 56.400 -0.523 0.000 0.813 359 E CB 0.146 29.300 29.700 -0.910 0.000 0.768 359 E HN 0.365 nan 8.360 nan 0.000 0.457 360 Y N -0.919 119.324 120.300 -0.095 0.000 2.481 360 Y HA 0.512 5.062 4.550 0.001 0.000 0.247 360 Y C 1.618 177.436 175.900 -0.136 0.000 1.151 360 Y CA 0.124 58.162 58.100 -0.102 0.000 1.238 360 Y CB 0.056 38.458 38.460 -0.096 0.000 1.179 360 Y HN 0.142 nan 8.280 nan 0.000 0.524 361 A N -0.002 122.797 122.820 -0.035 0.000 1.972 361 A HA -0.225 4.096 4.320 0.001 0.000 0.219 361 A C 2.171 179.696 177.584 -0.098 0.000 1.169 361 A CA 1.874 53.841 52.037 -0.116 0.000 0.635 361 A CB -1.320 17.611 19.000 -0.115 0.000 0.810 361 A HN 0.670 nan 8.150 nan 0.000 0.446 362 C N -1.126 118.152 119.300 -0.037 0.000 2.450 362 C HA 0.095 4.556 4.460 0.001 0.000 0.279 362 C C 2.697 177.703 174.990 0.027 0.000 1.335 362 C CA 1.042 60.059 59.018 -0.000 0.000 1.749 362 C CB -1.105 26.644 27.740 0.015 0.000 1.963 362 C HN 0.680 nan 8.230 nan 0.000 0.501 363 S N -1.198 114.534 115.700 0.053 0.000 2.575 363 S HA 0.287 4.758 4.470 0.001 0.000 0.230 363 S C 0.393 175.076 174.600 0.138 0.000 1.062 363 S CA 0.125 58.384 58.200 0.098 0.000 0.913 363 S CB -0.543 62.717 63.200 0.101 0.000 0.837 363 S HN 0.682 nan 8.310 nan 0.000 0.487 364 C N 3.991 123.295 119.300 0.007 0.000 2.529 364 C HA 0.688 5.148 4.460 0.001 0.000 0.329 364 C C 0.106 174.738 174.990 -0.597 0.000 1.194 364 C CA -1.480 57.417 59.018 -0.202 0.000 1.779 364 C CB 1.343 28.952 27.740 -0.217 0.000 2.322 364 C HN 0.636 nan 8.230 nan 0.000 0.500 365 D N 1.112 120.906 120.400 -1.010 0.000 2.377 365 D HA 0.116 4.756 4.640 0.001 0.000 0.245 365 D C 1.318 177.191 176.300 -0.712 0.000 1.196 365 D CA -0.292 53.051 54.000 -1.094 0.000 0.962 365 D CB 1.022 41.194 40.800 -1.047 0.000 1.127 365 D HN 0.465 nan 8.370 nan 0.000 0.471 366 V N -1.240 118.251 119.914 -0.704 0.000 2.343 366 V HA -0.238 3.882 4.120 0.001 0.000 0.247 366 V C 2.140 177.682 176.094 -0.920 0.000 1.051 366 V CA 1.926 63.701 62.300 -0.875 0.000 1.036 366 V CB -0.994 30.344 31.823 -0.809 0.000 0.654 366 V HN 0.700 nan 8.190 nan 0.000 0.451 367 E N -0.253 119.663 120.200 -0.473 0.000 2.130 367 E HA -0.267 4.084 4.350 0.001 0.000 0.196 367 E C 2.339 178.801 176.600 -0.230 0.000 0.998 367 E CA 1.791 58.057 56.400 -0.223 0.000 0.806 367 E CB -0.082 29.561 29.700 -0.096 0.000 0.738 367 E HN 0.774 nan 8.360 nan 0.000 0.459 368 E N 0.047 120.060 120.200 -0.312 0.000 2.051 368 E HA -0.122 4.228 4.350 0.001 0.000 0.189 368 E C 2.222 178.651 176.600 -0.285 0.000 0.979 368 E CA 0.535 56.779 56.400 -0.261 0.000 0.803 368 E CB -0.012 29.525 29.700 -0.272 0.000 0.761 368 E HN 0.310 nan 8.360 nan 0.000 0.451 369 I N 0.836 121.169 120.570 -0.395 0.000 2.264 369 I HA -0.281 3.890 4.170 0.001 0.000 0.248 369 I C 2.060 178.031 176.117 -0.244 0.000 1.111 369 I CA 0.941 62.051 61.300 -0.316 0.000 1.382 369 I CB -0.268 37.517 38.000 -0.359 0.000 1.060 369 I HN 0.049 nan 8.210 nan 0.000 0.418 370 F N 0.690 120.407 119.950 -0.387 0.000 2.186 370 F HA -0.123 4.405 4.527 0.001 0.000 0.299 370 F C 2.630 178.297 175.800 -0.222 0.000 1.090 370 F CA 1.085 58.716 58.000 -0.615 0.000 1.307 370 F CB -1.050 37.438 39.000 -0.854 0.000 1.019 370 F HN 0.006 nan 8.300 nan 0.000 0.489 371 R N 1.011 121.532 120.500 0.034 0.000 2.070 371 R HA -0.147 4.193 4.340 0.001 0.000 0.233 371 R C 2.213 178.548 176.300 0.058 0.000 1.137 371 R CA 1.470 57.606 56.100 0.061 0.000 0.945 371 R CB -0.197 30.105 30.300 0.003 0.000 0.845 371 R HN 0.153 nan 8.270 nan 0.000 0.430 372 K N 0.108 120.487 120.400 -0.036 0.000 2.089 372 K HA -0.156 4.165 4.320 0.001 0.000 0.210 372 K C 2.053 178.600 176.600 -0.088 0.000 1.048 372 K CA 1.806 58.091 56.287 -0.003 0.000 0.926 372 K CB -0.251 32.199 32.500 -0.082 0.000 0.714 372 K HN 0.106 nan 8.250 nan 0.000 0.448 373 V N 1.143 120.893 119.914 -0.274 0.000 2.332 373 V HA -0.270 3.850 4.120 0.001 0.000 0.248 373 V C 2.394 178.499 176.094 0.017 0.000 1.055 373 V CA 1.736 63.807 62.300 -0.382 0.000 1.038 373 V CB -0.482 31.358 31.823 0.029 0.000 0.651 373 V HN 0.311 nan 8.190 nan 0.000 0.450 374 R N -1.192 119.436 120.500 0.214 0.000 2.066 374 R HA -0.144 4.197 4.340 0.001 0.000 0.232 374 R C 2.256 178.700 176.300 0.240 0.000 1.131 374 R CA 1.910 58.186 56.100 0.294 0.000 0.955 374 R CB -0.432 30.028 30.300 0.267 0.000 0.851 374 R HN 0.551 nan 8.270 nan 0.000 0.432 375 F N 1.326 121.314 119.950 0.064 0.000 2.161 375 F HA -0.256 4.271 4.527 0.001 0.000 0.300 375 F C 2.408 178.246 175.800 0.062 0.000 1.089 375 F CA 1.810 59.844 58.000 0.056 0.000 1.282 375 F CB -0.196 38.820 39.000 0.026 0.000 1.010 375 F HN 0.023 nan 8.300 nan 0.000 0.485 376 S N -0.878 114.845 115.700 0.037 0.000 2.453 376 S HA -0.151 4.320 4.470 0.001 0.000 0.231 376 S C 1.451 175.975 174.600 -0.127 0.000 1.005 376 S CA 0.633 58.782 58.200 -0.083 0.000 0.949 376 S CB -0.925 62.270 63.200 -0.008 0.000 0.774 376 S HN 0.291 nan 8.310 nan 0.000 0.510 377 F N 1.760 121.699 119.950 -0.017 0.000 2.641 377 F HA 0.478 5.005 4.527 0.000 0.000 0.302 377 F C 1.847 177.621 175.800 -0.043 0.000 1.098 377 F CA -1.388 56.609 58.000 -0.004 0.000 1.318 377 F CB -0.273 38.752 39.000 0.041 0.000 1.035 377 F HN 0.306 nan 8.300 nan 0.000 0.551 378 E N 0.432 120.665 120.200 0.054 0.000 2.085 378 E HA -0.163 4.188 4.350 0.001 0.000 0.194 378 E C 0.374 176.971 176.600 -0.006 0.000 0.994 378 E CA 0.934 57.322 56.400 -0.020 0.000 0.801 378 E CB 0.126 29.717 29.700 -0.182 0.000 0.743 378 E HN 0.381 nan 8.360 nan 0.000 0.453 379 Q N 1.698 121.492 119.800 -0.011 0.000 2.368 379 Q HA 0.338 4.679 4.340 0.001 0.000 0.256 379 Q C -2.380 173.642 176.000 0.037 0.000 0.980 379 Q CA -2.149 53.655 55.803 0.002 0.000 0.887 379 Q CB 1.300 30.028 28.738 -0.017 0.000 1.221 379 Q HN 0.054 nan 8.270 nan 0.000 0.458 380 P HA 0.057 nan 4.420 nan 0.000 0.275 380 P C -0.322 176.992 177.300 0.024 0.000 1.227 380 P CA 0.033 63.146 63.100 0.022 0.000 0.781 380 P CB 0.794 32.491 31.700 -0.005 0.000 0.906 381 D N 0.318 120.737 120.400 0.032 0.000 1.791 381 D HA 0.023 4.663 4.640 0.001 0.000 0.548 381 D C 0.996 177.317 176.300 0.034 0.000 0.912 381 D CA 0.357 54.376 54.000 0.031 0.000 1.042 381 D CB -0.467 40.354 40.800 0.035 0.000 1.657 381 D HN 0.446 nan 8.370 nan 0.000 0.524 382 G N 0.064 108.893 108.800 0.047 0.000 2.446 382 G HA2 0.250 4.210 3.960 0.001 0.000 0.202 382 G HA3 0.250 4.210 3.960 0.001 0.000 0.202 382 G C 0.005 174.930 174.900 0.042 0.000 1.842 382 G CA -0.341 44.789 45.100 0.049 0.000 0.703 382 G HN -0.035 nan 8.290 nan 0.000 0.731 383 R N 1.644 122.181 120.500 0.060 0.000 2.204 383 R HA 0.583 4.923 4.340 0.001 0.000 0.341 383 R C -0.719 175.571 176.300 -0.016 0.000 1.035 383 R CA -0.234 55.885 56.100 0.032 0.000 0.887 383 R CB 1.081 31.419 30.300 0.064 0.000 1.114 383 R HN 0.355 nan 8.270 nan 0.000 0.473 384 A N 4.077 126.851 122.820 -0.077 0.000 2.269 384 A HA 0.290 4.610 4.320 0.001 0.000 0.302 384 A C -0.152 177.253 177.584 -0.299 0.000 1.266 384 A CA -0.381 51.570 52.037 -0.144 0.000 0.894 384 A CB 0.663 19.611 19.000 -0.086 0.000 1.147 384 A HN 0.526 nan 8.150 nan 0.000 0.537 385 Q N 1.526 120.972 119.800 -0.591 0.000 2.375 385 Q HA 0.569 4.910 4.340 0.001 0.000 0.271 385 Q C -1.512 174.130 176.000 -0.597 0.000 1.074 385 Q CA -0.693 54.664 55.803 -0.743 0.000 0.808 385 Q CB 2.282 30.331 28.738 -1.148 0.000 1.327 385 Q HN 0.698 nan 8.270 nan 0.000 0.441 386 M N 3.732 123.120 119.600 -0.355 0.000 2.073 386 M HA 0.306 4.787 4.480 0.001 0.000 0.218 386 M C -2.680 173.513 176.300 -0.178 0.000 0.949 386 M CA -2.023 53.178 55.300 -0.165 0.000 0.722 386 M CB 1.034 33.574 32.600 -0.101 0.000 1.762 386 M HN 0.137 nan 8.290 nan 0.000 0.348 387 P HA 0.386 nan 4.420 nan 0.000 0.280 387 P C -0.687 176.505 177.300 -0.180 0.000 1.244 387 P CA -0.040 62.826 63.100 -0.390 0.000 0.784 387 P CB 0.499 31.800 31.700 -0.666 0.000 0.913 388 T N -0.555 113.866 114.554 -0.222 0.000 2.909 388 T HA 0.352 4.702 4.350 0.001 0.000 0.286 388 T C 0.213 174.950 174.700 0.061 0.000 1.002 388 T CA -0.531 61.544 62.100 -0.042 0.000 1.074 388 T CB 0.196 69.025 68.868 -0.064 0.000 0.984 388 T HN 0.237 nan 8.240 nan 0.000 0.495 389 T N 3.285 117.958 114.554 0.197 0.000 2.806 389 T HA 0.396 4.746 4.350 0.001 0.000 0.290 389 T C -0.146 174.622 174.700 0.113 0.000 0.966 389 T CA -0.638 61.596 62.100 0.223 0.000 1.060 389 T CB 0.575 69.596 68.868 0.256 0.000 0.927 389 T HN 0.619 nan 8.240 nan 0.000 0.485 390 E N 1.668 121.923 120.200 0.092 0.000 2.336 390 E HA 0.416 4.767 4.350 0.001 0.000 0.267 390 E C 0.023 176.659 176.600 0.061 0.000 0.906 390 E CA -1.059 55.369 56.400 0.048 0.000 0.781 390 E CB 1.438 31.140 29.700 0.002 0.000 1.261 390 E HN 0.457 nan 8.360 nan 0.000 0.436 391 R N -0.180 120.339 120.500 0.032 0.000 3.627 391 R HA -0.148 4.192 4.340 0.001 0.000 0.281 391 R C -0.421 175.924 176.300 0.074 0.000 1.140 391 R CA 0.252 56.364 56.100 0.021 0.000 0.761 391 R CB -1.871 28.409 30.300 -0.034 0.000 1.181 391 R HN 0.300 nan 8.270 nan 0.000 0.472 392 V N 1.320 121.287 119.914 0.089 0.000 2.450 392 V HA 0.019 4.139 4.120 0.001 0.000 0.281 392 V C 1.508 177.657 176.094 0.093 0.000 1.019 392 V CA 1.209 63.577 62.300 0.113 0.000 1.062 392 V CB 1.233 33.117 31.823 0.102 0.000 0.979 392 V HN 0.325 nan 8.190 nan 0.000 0.477 393 T N 2.873 117.500 114.554 0.122 0.000 3.252 393 T HA 0.389 4.740 4.350 0.001 0.000 0.286 393 T C 0.118 174.845 174.700 0.045 0.000 1.013 393 T CA -0.371 61.776 62.100 0.078 0.000 0.914 393 T CB -0.183 68.756 68.868 0.118 0.000 1.131 393 T HN 0.315 nan 8.240 nan 0.000 0.529 394 L N 2.867 124.121 121.223 0.052 0.000 2.455 394 L HA 0.232 4.572 4.340 0.001 0.000 0.272 394 L C 1.682 178.561 176.870 0.015 0.000 1.174 394 L CA 0.010 54.866 54.840 0.026 0.000 0.869 394 L CB 0.697 42.784 42.059 0.047 0.000 1.130 394 L HN 0.403 nan 8.230 nan 0.000 0.474 395 T N -0.458 114.098 114.554 0.004 0.000 3.001 395 T HA 0.236 4.586 4.350 0.001 0.000 0.251 395 T C 0.784 175.498 174.700 0.023 0.000 1.040 395 T CA -0.178 61.926 62.100 0.008 0.000 0.985 395 T CB 0.386 69.255 68.868 0.002 0.000 1.011 395 T HN 0.497 nan 8.240 nan 0.000 0.509 396 R N -0.669 119.849 120.500 0.030 0.000 2.855 396 R HA 0.653 4.994 4.340 0.001 0.000 0.266 396 R C -1.120 175.224 176.300 0.073 0.000 1.034 396 R CA -0.894 55.240 56.100 0.056 0.000 0.944 396 R CB 1.327 31.666 30.300 0.064 0.000 1.219 396 R HN 0.111 nan 8.270 nan 0.000 0.474 397 C N 1.785 121.150 119.300 0.108 0.000 2.585 397 C HA 0.217 4.678 4.460 0.001 0.000 0.406 397 C C -0.167 174.926 174.990 0.172 0.000 1.312 397 C CA -0.268 58.805 59.018 0.091 0.000 1.924 397 C CB -0.872 26.967 27.740 0.165 0.000 2.578 397 C HN 0.480 nan 8.230 nan 0.000 0.580 398 F N 4.970 124.828 119.950 -0.152 0.000 2.335 398 F HA 0.434 4.961 4.527 0.001 0.000 0.365 398 F C -0.599 175.013 175.800 -0.313 0.000 1.122 398 F CA -1.389 56.526 58.000 -0.141 0.000 1.151 398 F CB -0.382 38.543 39.000 -0.125 0.000 1.282 398 F HN 0.575 nan 8.300 nan 0.000 0.513 399 Y N 6.131 126.274 120.300 -0.263 0.000 2.326 399 Y HA 0.211 4.762 4.550 0.001 0.000 0.337 399 Y C 0.909 176.332 175.900 -0.797 0.000 1.023 399 Y CA -0.711 56.958 58.100 -0.719 0.000 1.143 399 Y CB 1.311 39.118 38.460 -1.087 0.000 1.183 399 Y HN 0.389 nan 8.280 nan 0.000 0.485 400 L N 3.277 124.117 121.223 -0.638 0.000 2.291 400 L HA -0.059 4.282 4.340 0.001 0.000 0.214 400 L C 0.358 177.193 176.870 -0.059 0.000 1.120 400 L CA 0.868 55.477 54.840 -0.386 0.000 0.799 400 L CB -1.234 40.611 42.059 -0.357 0.000 0.925 400 L HN 0.740 nan 8.230 nan 0.000 0.446 401 F N -0.767 119.176 119.950 -0.012 0.000 2.738 401 F HA -0.194 4.334 4.527 0.001 0.000 0.232 401 F C -1.606 174.235 175.800 0.068 0.000 1.025 401 F CA -0.891 57.095 58.000 -0.024 0.000 0.895 401 F CB -2.152 36.801 39.000 -0.078 0.000 0.839 401 F HN 0.154 nan 8.300 nan 0.000 0.850 402 P HA 0.245 nan 4.420 nan 0.000 0.261 402 P C 0.929 178.355 177.300 0.210 0.000 1.183 402 P CA 1.729 64.914 63.100 0.141 0.000 0.761 402 P CB 0.566 32.307 31.700 0.068 0.000 0.785 403 G N 0.931 109.823 108.800 0.153 0.000 2.160 403 G HA2 -0.230 3.731 3.960 0.001 0.000 0.244 403 G HA3 -0.230 3.731 3.960 0.001 0.000 0.244 403 G C 0.019 174.943 174.900 0.040 0.000 1.022 403 G CA -0.029 45.123 45.100 0.087 0.000 0.741 403 G HN 0.630 nan 8.290 nan 0.000 0.508 404 H N 0.000 119.109 119.070 0.066 0.000 2.539 404 H HA 0.000 4.556 4.556 0.001 0.000 0.296 404 H CA 0.000 56.067 56.048 0.031 0.000 1.023 404 H CB 0.000 29.773 29.762 0.018 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496