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 1bfe_1_A DATA FIRST_RESID 306 DATA SEQUENCE DIPREPRRIV IHRGSTGLGF NIIGGEDGEG IFISFILAGG PADLSGELRK DATA SEQUENCE GDQILSVNGV DLRNASHEQA AIALKNAGQT VTIIAQYKPE EYSRFEANSR DATA SEQUENCE VNSSGRIVTN 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 306 D HA 0.000 nan 4.640 nan 0.000 0.175 306 D C 0.000 176.305 176.300 0.008 0.000 2.045 306 D CA 0.000 54.012 54.000 0.021 0.000 0.868 306 D CB 0.000 40.818 40.800 0.029 0.000 0.688 307 I N 1.998 122.579 120.570 0.018 0.000 2.352 307 I HA 0.373 4.543 4.170 0.000 0.000 0.290 307 I C -1.817 174.318 176.117 0.029 0.000 1.036 307 I CA -1.578 59.697 61.300 -0.041 0.000 1.336 307 I CB 1.321 39.203 38.000 -0.197 0.000 1.407 307 I HN 0.320 nan 8.210 nan 0.000 0.497 308 P HA -0.043 nan 4.420 nan 0.000 0.261 308 P C 0.045 177.401 177.300 0.093 0.000 1.165 308 P CA 0.138 63.256 63.100 0.031 0.000 0.759 308 P CB 0.463 32.161 31.700 -0.002 0.000 0.772 309 R N 0.776 121.340 120.500 0.106 0.000 2.362 309 R HA 0.106 4.446 4.340 0.000 0.000 0.227 309 R C 0.122 176.475 176.300 0.088 0.000 0.905 309 R CA 0.032 56.214 56.100 0.136 0.000 1.067 309 R CB 0.212 30.578 30.300 0.110 0.000 1.078 309 R HN 0.542 nan 8.270 nan 0.000 0.516 310 E N 1.865 122.100 120.200 0.059 0.000 2.383 310 E HA 0.139 4.489 4.350 0.000 0.000 0.264 310 E C -2.336 174.285 176.600 0.034 0.000 1.050 310 E CA -1.858 54.564 56.400 0.038 0.000 0.896 310 E CB -0.007 29.707 29.700 0.024 0.000 0.982 310 E HN -0.064 nan 8.360 nan 0.000 0.424 311 P HA 0.173 nan 4.420 nan 0.000 0.269 311 P C -0.979 176.322 177.300 0.002 0.000 1.215 311 P CA -0.157 62.951 63.100 0.014 0.000 0.780 311 P CB 0.659 32.363 31.700 0.006 0.000 0.898 312 R N 0.404 120.899 120.500 -0.009 0.000 2.808 312 R HA 0.588 4.928 4.340 0.000 0.000 0.272 312 R C -0.431 175.851 176.300 -0.030 0.000 0.995 312 R CA -0.892 55.196 56.100 -0.020 0.000 0.917 312 R CB 1.926 32.210 30.300 -0.027 0.000 1.217 312 R HN 0.339 nan 8.270 nan 0.000 0.471 313 R N 2.036 122.517 120.500 -0.031 0.000 2.393 313 R HA 0.536 4.876 4.340 0.000 0.000 0.310 313 R C -1.147 175.125 176.300 -0.046 0.000 0.968 313 R CA -0.494 55.584 56.100 -0.037 0.000 0.867 313 R CB 0.720 31.003 30.300 -0.028 0.000 1.124 313 R HN 0.580 nan 8.270 nan 0.000 0.450 314 I N 4.370 124.904 120.570 -0.060 0.000 2.499 314 I HA 0.240 4.410 4.170 0.000 0.000 0.288 314 I C -0.709 175.355 176.117 -0.088 0.000 1.048 314 I CA -0.759 60.497 61.300 -0.073 0.000 1.062 314 I CB 2.256 40.200 38.000 -0.093 0.000 1.238 314 I HN 0.250 nan 8.210 nan 0.000 0.426 315 V N 6.903 126.757 119.914 -0.100 0.000 2.350 315 V HA 0.471 4.591 4.120 0.000 0.000 0.276 315 V C 0.266 176.194 176.094 -0.275 0.000 1.028 315 V CA -0.355 61.842 62.300 -0.173 0.000 0.860 315 V CB 0.947 32.677 31.823 -0.154 0.000 0.990 315 V HN 0.492 nan 8.190 nan 0.000 0.453 316 I N 4.242 124.638 120.570 -0.291 0.000 2.707 316 I HA 0.507 4.677 4.170 0.000 0.000 0.309 316 I C -0.354 175.502 176.117 -0.435 0.000 1.001 316 I CA -0.790 60.361 61.300 -0.249 0.000 1.129 316 I CB 1.765 39.734 38.000 -0.052 0.000 1.308 316 I HN 0.543 nan 8.210 nan 0.000 0.466 317 H N 4.675 123.762 119.070 0.028 0.000 2.786 317 H HA 0.247 4.803 4.556 0.000 0.000 0.284 317 H C 0.659 176.002 175.328 0.026 0.000 1.104 317 H CA -0.393 55.668 56.048 0.022 0.000 1.339 317 H CB 1.387 31.157 29.762 0.013 0.000 1.427 317 H HN 0.606 nan 8.280 nan 0.000 0.497 318 R N 2.691 123.248 120.500 0.095 0.000 2.115 318 R HA -0.206 4.134 4.340 0.000 0.000 0.239 318 R C 1.250 177.591 176.300 0.069 0.000 1.133 318 R CA 1.980 58.120 56.100 0.067 0.000 0.935 318 R CB -0.269 30.054 30.300 0.038 0.000 0.853 318 R HN 0.895 nan 8.270 nan 0.000 0.433 319 G N -0.664 108.180 108.800 0.072 0.000 2.646 319 G HA2 -0.501 3.459 3.960 0.000 0.000 0.324 319 G HA3 -0.501 3.459 3.960 0.000 0.000 0.324 319 G C 0.849 175.768 174.900 0.032 0.000 1.195 319 G CA 1.130 46.261 45.100 0.051 0.000 0.976 319 G HN 0.527 nan 8.290 nan 0.000 0.546 320 S N -0.728 114.989 115.700 0.027 0.000 2.335 320 S HA 0.099 4.569 4.470 0.000 0.000 0.216 320 S C 1.733 176.343 174.600 0.017 0.000 1.032 320 S CA 2.502 60.713 58.200 0.019 0.000 1.000 320 S CB -0.583 62.628 63.200 0.017 0.000 0.928 320 S HN 1.284 nan 8.310 nan 0.000 0.434 321 T N -0.854 113.712 114.554 0.020 0.000 2.923 321 T HA 0.612 4.962 4.350 0.000 0.000 0.282 321 T C 0.883 175.588 174.700 0.009 0.000 1.137 321 T CA -0.072 62.037 62.100 0.014 0.000 0.958 321 T CB 0.416 69.295 68.868 0.019 0.000 1.961 321 T HN 0.439 nan 8.240 nan 0.000 0.586 322 G N 0.004 108.803 108.800 -0.002 0.000 2.467 322 G HA2 0.255 4.215 3.960 0.000 0.000 0.243 322 G HA3 0.255 4.215 3.960 0.000 0.000 0.243 322 G C 0.605 175.500 174.900 -0.009 0.000 1.521 322 G CA -0.141 44.943 45.100 -0.026 0.000 1.055 322 G HN 0.641 nan 8.290 nan 0.000 0.553 323 L N 0.467 121.661 121.223 -0.049 0.000 2.640 323 L HA 0.279 4.619 4.340 0.000 0.000 0.230 323 L C 1.789 178.752 176.870 0.156 0.000 1.123 323 L CA 0.509 55.376 54.840 0.044 0.000 0.900 323 L CB 0.055 42.132 42.059 0.030 0.000 1.146 323 L HN 0.863 nan 8.230 nan 0.000 0.484 324 G N 1.683 110.529 108.800 0.076 0.000 2.221 324 G HA2 -0.320 3.640 3.960 0.000 0.000 0.265 324 G HA3 -0.320 3.640 3.960 0.000 0.000 0.265 324 G C -0.107 174.961 174.900 0.282 0.000 1.041 324 G CA 0.566 45.757 45.100 0.151 0.000 0.807 324 G HN 0.436 nan 8.290 nan 0.000 0.502 325 F N -2.123 117.888 119.950 0.101 0.000 2.719 325 F HA 0.738 5.265 4.527 0.000 0.000 0.309 325 F C -1.045 174.856 175.800 0.168 0.000 1.138 325 F CA -1.899 56.184 58.000 0.138 0.000 0.943 325 F CB 0.766 39.797 39.000 0.052 0.000 1.304 325 F HN -0.026 nan 8.300 nan 0.000 0.445 326 N N 2.339 121.304 118.700 0.440 0.000 2.335 326 N HA 0.725 5.465 4.740 0.000 0.000 0.304 326 N C -1.114 174.622 175.510 0.376 0.000 1.135 326 N CA -0.459 52.750 53.050 0.265 0.000 0.817 326 N CB 2.730 41.349 38.487 0.220 0.000 1.294 326 N HN 0.885 nan 8.380 nan 0.000 0.497 327 I N -1.691 119.056 120.570 0.296 0.000 2.957 327 I HA 0.693 4.863 4.170 0.000 0.000 0.310 327 I C -0.212 176.110 176.117 0.342 0.000 1.063 327 I CA -0.961 60.531 61.300 0.320 0.000 1.033 327 I CB 2.301 40.447 38.000 0.243 0.000 1.230 327 I HN 0.483 nan 8.210 nan 0.000 0.447 328 I N -0.364 120.343 120.570 0.228 0.000 3.354 328 I HA 0.960 5.130 4.170 0.000 0.000 0.316 328 I C 0.252 176.305 176.117 -0.105 0.000 1.182 328 I CA -0.450 60.867 61.300 0.028 0.000 0.942 328 I CB 1.618 39.569 38.000 -0.082 0.000 1.299 328 I HN 1.067 nan 8.210 nan 0.000 0.473 329 G N 0.941 109.551 108.800 -0.317 0.000 2.512 329 G HA2 0.242 4.202 3.960 0.000 0.000 0.240 329 G HA3 0.242 4.202 3.960 0.000 0.000 0.240 329 G C 0.751 175.672 174.900 0.035 0.000 1.246 329 G CA 0.568 45.494 45.100 -0.290 0.000 0.919 329 G HN 2.574 nan 8.290 nan 0.000 0.577 330 G N -1.607 107.253 108.800 0.100 0.000 2.141 330 G HA2 -0.060 3.900 3.960 0.000 0.000 0.242 330 G HA3 -0.060 3.900 3.960 0.000 0.000 0.242 330 G C 0.061 175.031 174.900 0.116 0.000 0.982 330 G CA 1.348 46.515 45.100 0.111 0.000 0.662 330 G HN 1.182 nan 8.290 nan 0.000 0.527 331 E N 0.571 120.859 120.200 0.147 0.000 2.113 331 E HA 0.479 4.829 4.350 0.000 0.000 0.273 331 E C 0.542 177.216 176.600 0.124 0.000 0.924 331 E CA 0.851 57.325 56.400 0.124 0.000 0.764 331 E CB 0.671 30.449 29.700 0.129 0.000 1.104 331 E HN 1.271 nan 8.360 nan 0.000 0.406 332 D N 1.910 122.362 120.400 0.087 0.000 2.746 332 D HA -0.144 4.496 4.640 0.000 0.000 0.236 332 D C 0.919 177.269 176.300 0.082 0.000 1.129 332 D CA 1.363 55.407 54.000 0.073 0.000 0.691 332 D CB -2.163 38.676 40.800 0.065 0.000 1.077 332 D HN 0.892 nan 8.370 nan 0.000 0.432 333 G N -0.618 108.231 108.800 0.081 0.000 2.258 333 G HA2 -0.233 3.727 3.960 0.000 0.000 0.274 333 G HA3 -0.233 3.727 3.960 0.000 0.000 0.274 333 G C 0.967 175.936 174.900 0.115 0.000 1.021 333 G CA 1.613 46.760 45.100 0.077 0.000 0.798 333 G HN 1.788 nan 8.290 nan 0.000 0.507 334 E N -0.447 119.858 120.200 0.176 0.000 2.274 334 E HA 0.355 4.705 4.350 0.000 0.000 0.194 334 E C 1.386 178.205 176.600 0.365 0.000 0.996 334 E CA 0.592 57.167 56.400 0.290 0.000 0.840 334 E CB 0.034 29.983 29.700 0.415 0.000 0.772 334 E HN 1.898 nan 8.360 nan 0.000 0.491 335 G N 0.519 109.435 108.800 0.193 0.000 2.541 335 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 335 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 335 G C -1.126 173.711 174.900 -0.105 0.000 1.286 335 G CA -0.483 44.607 45.100 -0.017 0.000 0.894 335 G HN 0.147 nan 8.290 nan 0.000 0.575 336 I N 0.371 120.723 120.570 -0.362 0.000 2.418 336 I HA 0.612 4.782 4.170 0.000 0.000 0.287 336 I C -0.566 175.289 176.117 -0.437 0.000 1.008 336 I CA -0.559 60.607 61.300 -0.223 0.000 1.104 336 I CB 1.375 39.316 38.000 -0.097 0.000 1.264 336 I HN 0.374 nan 8.210 nan 0.000 0.438 337 F N 5.819 125.771 119.950 0.004 0.000 2.538 337 F HA 0.564 5.091 4.527 -0.000 0.000 0.325 337 F C 0.215 176.080 175.800 0.108 0.000 1.066 337 F CA -0.817 57.230 58.000 0.079 0.000 0.946 337 F CB 1.395 40.521 39.000 0.210 0.000 1.199 337 F HN 0.136 nan 8.300 nan 0.000 0.473 338 I N 1.692 122.391 120.570 0.216 0.000 2.396 338 I HA 0.108 4.278 4.170 0.000 0.000 0.289 338 I C 0.740 176.924 176.117 0.112 0.000 1.056 338 I CA 0.155 61.548 61.300 0.155 0.000 1.365 338 I CB 1.171 39.144 38.000 -0.044 0.000 1.407 338 I HN 0.768 nan 8.210 nan 0.000 0.509 339 S N 6.070 121.921 115.700 0.252 0.000 2.512 339 S HA 0.237 4.707 4.470 0.000 0.000 0.216 339 S C -0.046 174.741 174.600 0.313 0.000 1.006 339 S CA -0.283 58.090 58.200 0.288 0.000 0.915 339 S CB 0.283 63.734 63.200 0.419 0.000 0.824 339 S HN 0.540 nan 8.310 nan 0.000 0.497 340 F N 0.351 120.369 119.950 0.113 0.000 2.690 340 F HA 0.602 5.129 4.527 0.000 0.000 0.311 340 F C -2.448 173.427 175.800 0.125 0.000 1.111 340 F CA -1.204 56.855 58.000 0.098 0.000 1.003 340 F CB 0.954 40.016 39.000 0.104 0.000 1.283 340 F HN -0.015 nan 8.300 nan 0.000 0.442 341 I N 6.396 126.572 120.570 -0.658 0.000 2.418 341 I HA 0.330 4.501 4.170 0.000 0.000 0.287 341 I C -1.141 174.508 176.117 -0.780 0.000 1.008 341 I CA -1.132 59.918 61.300 -0.417 0.000 1.104 341 I CB 1.787 39.647 38.000 -0.234 0.000 1.264 341 I HN 0.518 nan 8.210 nan 0.000 0.438 342 L N 6.533 127.568 121.223 -0.315 0.000 2.410 342 L HA 0.420 4.760 4.340 0.000 0.000 0.273 342 L C 0.589 177.404 176.870 -0.092 0.000 1.144 342 L CA 0.286 55.057 54.840 -0.114 0.000 0.863 342 L CB 0.843 43.019 42.059 0.195 0.000 1.140 342 L HN 0.713 nan 8.230 nan 0.000 0.463 343 A N 4.070 126.843 122.820 -0.079 0.000 2.520 343 A HA 0.472 4.792 4.320 0.000 0.000 0.245 343 A C 1.354 178.937 177.584 -0.002 0.000 1.072 343 A CA 0.382 52.392 52.037 -0.045 0.000 0.761 343 A CB -0.537 18.446 19.000 -0.027 0.000 1.004 343 A HN 1.795 nan 8.150 nan 0.000 0.499 344 G N 1.688 110.485 108.800 -0.005 0.000 2.205 344 G HA2 -0.062 3.898 3.960 0.000 0.000 0.261 344 G HA3 -0.062 3.898 3.960 0.000 0.000 0.261 344 G C 0.972 175.885 174.900 0.022 0.000 0.980 344 G CA 0.660 45.766 45.100 0.010 0.000 0.632 344 G HN 1.913 nan 8.290 nan 0.000 0.533 345 G N 0.231 109.048 108.800 0.028 0.000 2.616 345 G HA2 0.531 4.491 3.960 0.000 0.000 0.268 345 G HA3 0.531 4.491 3.960 0.000 0.000 0.268 345 G C -0.511 174.421 174.900 0.053 0.000 1.213 345 G CA -0.126 45.003 45.100 0.050 0.000 0.926 345 G HN 0.115 nan 8.290 nan 0.000 0.523 346 P HA -0.103 nan 4.420 nan 0.000 0.218 346 P C 1.952 179.297 177.300 0.075 0.000 1.148 346 P CA 1.975 65.124 63.100 0.081 0.000 0.822 346 P CB 0.172 31.928 31.700 0.095 0.000 0.784 347 A N -0.211 122.669 122.820 0.099 0.000 1.873 347 A HA -0.218 4.102 4.320 0.000 0.000 0.215 347 A C 2.254 179.832 177.584 -0.009 0.000 1.186 347 A CA 2.064 54.134 52.037 0.055 0.000 0.616 347 A CB -1.557 17.515 19.000 0.121 0.000 0.823 347 A HN 0.116 nan 8.150 nan 0.000 0.442 348 D N 0.173 120.569 120.400 -0.006 0.000 2.097 348 D HA -0.128 4.512 4.640 0.000 0.000 0.195 348 D C 1.864 178.152 176.300 -0.019 0.000 0.989 348 D CA 1.188 55.167 54.000 -0.035 0.000 0.827 348 D CB -0.310 40.467 40.800 -0.039 0.000 0.966 348 D HN 0.380 nan 8.370 nan 0.000 0.456 349 L N 0.499 121.724 121.223 0.005 0.000 2.189 349 L HA -0.203 4.137 4.340 0.000 0.000 0.214 349 L C 2.526 179.405 176.870 0.015 0.000 1.097 349 L CA 1.519 56.368 54.840 0.014 0.000 0.764 349 L CB -0.783 41.298 42.059 0.036 0.000 0.900 349 L HN 0.177 nan 8.230 nan 0.000 0.436 350 S N -0.201 115.504 115.700 0.009 0.000 2.428 350 S HA -0.046 4.424 4.470 0.000 0.000 0.230 350 S C 1.703 176.288 174.600 -0.025 0.000 1.014 350 S CA 0.623 58.822 58.200 -0.001 0.000 0.957 350 S CB -0.311 62.875 63.200 -0.023 0.000 0.784 350 S HN 0.547 nan 8.310 nan 0.000 0.499 351 G N 0.765 109.541 108.800 -0.039 0.000 2.258 351 G HA2 -0.295 3.665 3.960 0.000 0.000 0.274 351 G HA3 -0.295 3.665 3.960 0.000 0.000 0.274 351 G C 0.381 175.241 174.900 -0.066 0.000 1.021 351 G CA 0.841 45.910 45.100 -0.052 0.000 0.798 351 G HN 0.638 nan 8.290 nan 0.000 0.507 352 E N -1.463 118.691 120.200 -0.077 0.000 2.421 352 E HA 0.327 4.677 4.350 0.000 0.000 0.209 352 E C 1.442 177.973 176.600 -0.115 0.000 0.871 352 E CA -0.303 56.044 56.400 -0.087 0.000 1.064 352 E CB 0.348 30.005 29.700 -0.073 0.000 1.075 352 E HN 0.531 nan 8.360 nan 0.000 0.513 353 L N 1.464 122.607 121.223 -0.134 0.000 2.454 353 L HA 0.510 4.850 4.340 0.000 0.000 0.256 353 L C 0.147 176.919 176.870 -0.163 0.000 1.136 353 L CA -0.424 54.314 54.840 -0.169 0.000 0.804 353 L CB 0.827 42.740 42.059 -0.243 0.000 1.181 353 L HN 0.037 nan 8.230 nan 0.000 0.469 354 R N -0.171 120.233 120.500 -0.160 0.000 2.690 354 R HA 0.319 4.659 4.340 0.000 0.000 0.269 354 R C -1.404 174.831 176.300 -0.109 0.000 1.037 354 R CA -1.052 54.963 56.100 -0.143 0.000 0.877 354 R CB 1.136 31.329 30.300 -0.179 0.000 1.255 354 R HN 0.308 nan 8.270 nan 0.000 0.467 355 K N 0.744 121.071 120.400 -0.122 0.000 2.451 355 K HA 0.197 4.517 4.320 0.000 0.000 0.280 355 K C 0.423 176.892 176.600 -0.219 0.000 1.020 355 K CA 1.746 57.916 56.287 -0.196 0.000 1.008 355 K CB 0.493 32.879 32.500 -0.190 0.000 0.917 355 K HN 0.911 nan 8.250 nan 0.000 0.478 356 G N 3.319 111.870 108.800 -0.416 0.000 2.218 356 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 356 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 356 G C -0.340 174.672 174.900 0.187 0.000 0.994 356 G CA -0.077 44.883 45.100 -0.234 0.000 0.637 356 G HN 0.674 nan 8.290 nan 0.000 0.505 357 D N 0.894 121.399 120.400 0.175 0.000 2.345 357 D HA 0.465 5.106 4.640 0.000 0.000 0.247 357 D C 0.416 176.793 176.300 0.129 0.000 1.108 357 D CA 0.244 54.348 54.000 0.174 0.000 0.894 357 D CB 1.081 41.898 40.800 0.028 0.000 1.203 357 D HN 0.441 nan 8.370 nan 0.000 0.430 358 Q N 2.392 122.203 119.800 0.020 0.000 2.307 358 Q HA 0.344 4.684 4.340 0.000 0.000 0.262 358 Q C -0.641 175.235 176.000 -0.207 0.000 0.961 358 Q CA -0.676 54.944 55.803 -0.306 0.000 0.882 358 Q CB 0.952 29.396 28.738 -0.490 0.000 1.264 358 Q HN 0.462 nan 8.270 nan 0.000 0.446 359 I N 6.534 126.974 120.570 -0.216 0.000 2.347 359 I HA -0.036 4.134 4.170 0.000 0.000 0.294 359 I C 0.948 176.992 176.117 -0.123 0.000 1.090 359 I CA 0.049 61.270 61.300 -0.131 0.000 1.314 359 I CB 0.506 38.462 38.000 -0.073 0.000 1.423 359 I HN 0.740 nan 8.210 nan 0.000 0.503 360 L N 4.796 125.964 121.223 -0.092 0.000 2.270 360 L HA 0.023 4.363 4.340 0.000 0.000 0.210 360 L C 0.827 177.668 176.870 -0.049 0.000 1.104 360 L CA 0.576 55.374 54.840 -0.069 0.000 0.804 360 L CB -0.270 41.759 42.059 -0.049 0.000 0.937 360 L HN 0.800 nan 8.230 nan 0.000 0.450 361 S N -1.833 113.841 115.700 -0.043 0.000 2.586 361 S HA 0.489 4.959 4.470 0.000 0.000 0.277 361 S C -1.155 173.431 174.600 -0.024 0.000 1.131 361 S CA -0.886 57.296 58.200 -0.030 0.000 0.848 361 S CB 1.924 65.109 63.200 -0.024 0.000 1.091 361 S HN -0.236 nan 8.310 nan 0.000 0.453 362 V N 2.677 122.581 119.914 -0.015 0.000 2.443 362 V HA 0.550 4.670 4.120 0.000 0.000 0.293 362 V C 0.291 176.379 176.094 -0.011 0.000 1.021 362 V CA -0.541 61.754 62.300 -0.008 0.000 0.848 362 V CB 0.633 32.460 31.823 0.006 0.000 0.998 362 V HN 1.141 nan 8.190 nan 0.000 0.424 363 N N 3.945 122.637 118.700 -0.014 0.000 2.725 363 N HA -0.254 4.486 4.740 0.000 0.000 0.249 363 N C 1.167 176.670 175.510 -0.012 0.000 1.103 363 N CA 0.603 53.645 53.050 -0.013 0.000 0.707 363 N CB -0.711 37.770 38.487 -0.010 0.000 1.043 363 N HN 1.371 nan 8.380 nan 0.000 0.553 364 G N -1.793 106.999 108.800 -0.013 0.000 2.284 364 G HA2 -0.348 3.612 3.960 0.000 0.000 0.247 364 G HA3 -0.348 3.612 3.960 0.000 0.000 0.247 364 G C 0.193 175.086 174.900 -0.011 0.000 1.012 364 G CA 0.199 45.291 45.100 -0.012 0.000 0.618 364 G HN 0.387 nan 8.290 nan 0.000 0.521 365 V N 2.572 122.479 119.914 -0.011 0.000 2.446 365 V HA 0.310 4.430 4.120 0.000 0.000 0.276 365 V C 0.736 176.821 176.094 -0.014 0.000 1.030 365 V CA -0.214 62.080 62.300 -0.011 0.000 1.033 365 V CB 1.227 33.043 31.823 -0.011 0.000 0.993 365 V HN 0.420 nan 8.190 nan 0.000 0.477 366 D N 4.573 124.965 120.400 -0.013 0.000 2.493 366 D HA 0.043 4.683 4.640 0.000 0.000 0.240 366 D C 0.492 176.780 176.300 -0.019 0.000 1.142 366 D CA 0.552 54.542 54.000 -0.016 0.000 0.872 366 D CB 0.856 41.649 40.800 -0.011 0.000 1.173 366 D HN 0.476 nan 8.370 nan 0.000 0.467 367 L N 3.658 124.864 121.223 -0.027 0.000 3.135 367 L HA 0.221 4.561 4.340 0.000 0.000 0.279 367 L C 2.064 178.907 176.870 -0.046 0.000 1.200 367 L CA -0.314 54.506 54.840 -0.033 0.000 1.016 367 L CB 0.258 42.295 42.059 -0.037 0.000 1.391 367 L HN 0.247 nan 8.230 nan 0.000 0.588 368 R N 0.500 120.973 120.500 -0.045 0.000 2.105 368 R HA -0.070 4.270 4.340 0.000 0.000 0.239 368 R C 1.081 177.365 176.300 -0.026 0.000 1.135 368 R CA 1.176 57.245 56.100 -0.052 0.000 0.967 368 R CB -0.131 30.150 30.300 -0.031 0.000 0.861 368 R HN 0.311 nan 8.270 nan 0.000 0.442 369 N N -0.031 118.665 118.700 -0.007 0.000 2.234 369 N HA 0.181 4.921 4.740 0.000 0.000 0.227 369 N C -0.588 174.931 175.510 0.015 0.000 1.151 369 N CA -0.036 53.023 53.050 0.014 0.000 0.865 369 N CB 1.145 39.643 38.487 0.017 0.000 1.066 369 N HN 0.123 nan 8.380 nan 0.000 0.515 370 A N 0.880 123.701 122.820 0.002 0.000 2.280 370 A HA 0.468 4.788 4.320 0.000 0.000 0.268 370 A C 0.645 178.242 177.584 0.021 0.000 1.111 370 A CA -0.263 51.776 52.037 0.005 0.000 0.814 370 A CB 0.400 19.394 19.000 -0.011 0.000 1.093 370 A HN 0.211 nan 8.150 nan 0.000 0.498 371 S N -1.712 114.004 115.700 0.026 0.000 2.549 371 S HA 0.343 4.813 4.470 0.000 0.000 0.297 371 S C 0.678 175.314 174.600 0.061 0.000 1.115 371 S CA -0.002 58.232 58.200 0.056 0.000 1.059 371 S CB 0.815 64.048 63.200 0.055 0.000 1.046 371 S HN 0.854 nan 8.310 nan 0.000 0.506 372 H N 1.076 120.149 119.070 0.004 0.000 2.437 372 H HA -0.190 4.366 4.556 0.000 0.000 0.296 372 H C 1.810 177.135 175.328 -0.004 0.000 1.121 372 H CA 2.576 58.623 56.048 -0.001 0.000 1.255 372 H CB 0.173 29.935 29.762 -0.000 0.000 1.366 372 H HN 0.876 nan 8.280 nan 0.000 0.512 373 E N -0.849 119.379 120.200 0.047 0.000 2.086 373 E HA -0.133 4.217 4.350 0.000 0.000 0.190 373 E C 1.644 178.218 176.600 -0.042 0.000 0.975 373 E CA 0.579 56.978 56.400 -0.000 0.000 0.813 373 E CB 0.216 29.941 29.700 0.042 0.000 0.768 373 E HN 0.495 nan 8.360 nan 0.000 0.457 374 Q N -0.383 119.401 119.800 -0.026 0.000 2.389 374 Q HA 0.067 4.407 4.340 0.000 0.000 0.204 374 Q C 1.610 177.581 176.000 -0.048 0.000 0.944 374 Q CA 0.835 56.620 55.803 -0.029 0.000 0.908 374 Q CB 0.577 29.308 28.738 -0.011 0.000 1.002 374 Q HN 0.306 nan 8.270 nan 0.000 0.493 375 A N 0.425 123.200 122.820 -0.075 0.000 1.935 375 A HA 0.133 4.453 4.320 0.000 0.000 0.214 375 A C 2.227 179.739 177.584 -0.120 0.000 1.178 375 A CA 1.217 53.203 52.037 -0.085 0.000 0.640 375 A CB -0.362 18.582 19.000 -0.094 0.000 0.825 375 A HN 0.295 nan 8.150 nan 0.000 0.447 376 A N 0.049 122.756 122.820 -0.189 0.000 1.933 376 A HA -0.048 4.272 4.320 0.000 0.000 0.218 376 A C 2.071 179.584 177.584 -0.117 0.000 1.175 376 A CA 1.468 53.386 52.037 -0.198 0.000 0.628 376 A CB -0.556 18.299 19.000 -0.241 0.000 0.814 376 A HN 0.475 nan 8.150 nan 0.000 0.444 377 I N -0.453 120.066 120.570 -0.084 0.000 2.202 377 I HA -0.238 3.932 4.170 0.000 0.000 0.242 377 I C 2.979 179.069 176.117 -0.046 0.000 1.091 377 I CA 0.942 62.209 61.300 -0.054 0.000 1.368 377 I CB -0.301 37.677 38.000 -0.038 0.000 1.058 377 I HN 0.355 nan 8.210 nan 0.000 0.410 378 A N 1.093 123.887 122.820 -0.043 0.000 1.845 378 A HA -0.186 4.134 4.320 0.000 0.000 0.215 378 A C 2.284 179.851 177.584 -0.028 0.000 1.195 378 A CA 1.502 53.521 52.037 -0.030 0.000 0.616 378 A CB -1.047 17.939 19.000 -0.024 0.000 0.832 378 A HN 0.363 nan 8.150 nan 0.000 0.443 379 L N -0.679 120.523 121.223 -0.035 0.000 2.043 379 L HA -0.240 4.100 4.340 0.000 0.000 0.212 379 L C 2.659 179.501 176.870 -0.045 0.000 1.075 379 L CA 2.078 56.900 54.840 -0.029 0.000 0.752 379 L CB -0.436 41.586 42.059 -0.062 0.000 0.891 379 L HN 0.474 nan 8.230 nan 0.000 0.432 380 K N -0.176 120.187 120.400 -0.061 0.000 2.288 380 K HA -0.110 4.210 4.320 0.000 0.000 0.201 380 K C 1.547 178.128 176.600 -0.032 0.000 1.048 380 K CA 0.976 57.231 56.287 -0.053 0.000 0.956 380 K CB 0.166 32.630 32.500 -0.059 0.000 0.746 380 K HN 0.266 nan 8.250 nan 0.000 0.461 381 N N 0.323 119.007 118.700 -0.026 0.000 2.392 381 N HA 0.048 4.788 4.740 0.000 0.000 0.177 381 N C 1.249 176.753 175.510 -0.011 0.000 1.066 381 N CA 0.696 53.736 53.050 -0.017 0.000 0.895 381 N CB 0.165 38.643 38.487 -0.016 0.000 0.988 381 N HN 0.175 nan 8.380 nan 0.000 0.457 382 A N 0.588 123.401 122.820 -0.011 0.000 2.042 382 A HA 0.136 4.456 4.320 0.000 0.000 0.222 382 A C 1.339 178.922 177.584 -0.002 0.000 1.167 382 A CA 1.785 53.819 52.037 -0.005 0.000 0.649 382 A CB -0.851 18.149 19.000 -0.001 0.000 0.809 382 A HN 0.465 nan 8.150 nan 0.000 0.457 383 G N -2.645 106.154 108.800 -0.001 0.000 2.545 383 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 383 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 383 G C 0.356 175.264 174.900 0.014 0.000 1.314 383 G CA 0.252 45.355 45.100 0.006 0.000 0.906 383 G HN 0.184 nan 8.290 nan 0.000 0.563 384 Q N -0.239 119.577 119.800 0.026 0.000 2.049 384 Q HA 0.060 4.400 4.340 0.000 0.000 0.198 384 Q C 1.476 177.515 176.000 0.065 0.000 0.971 384 Q CA 1.959 57.791 55.803 0.049 0.000 0.833 384 Q CB -0.350 28.422 28.738 0.057 0.000 0.896 384 Q HN 0.630 nan 8.270 nan 0.000 0.434 385 T N 1.789 116.371 114.554 0.046 0.000 2.929 385 T HA 0.408 4.758 4.350 0.000 0.000 0.331 385 T C -0.331 174.340 174.700 -0.048 0.000 1.120 385 T CA -0.272 61.831 62.100 0.004 0.000 0.973 385 T CB 1.179 70.079 68.868 0.054 0.000 1.036 385 T HN -0.203 nan 8.240 nan 0.000 0.502 386 V N 4.502 124.364 119.914 -0.086 0.000 2.383 386 V HA 0.466 4.586 4.120 0.000 0.000 0.275 386 V C 0.809 176.853 176.094 -0.084 0.000 1.036 386 V CA -0.907 61.360 62.300 -0.056 0.000 0.889 386 V CB 1.057 32.872 31.823 -0.013 0.000 0.985 386 V HN 0.958 nan 8.190 nan 0.000 0.459 387 T N 3.576 118.096 114.554 -0.056 0.000 2.749 387 T HA 0.800 5.150 4.350 0.000 0.000 0.287 387 T C -0.660 174.014 174.700 -0.043 0.000 0.970 387 T CA -0.424 61.642 62.100 -0.057 0.000 0.980 387 T CB 0.973 69.815 68.868 -0.042 0.000 0.924 387 T HN 0.338 nan 8.240 nan 0.000 0.456 388 I N 3.417 123.955 120.570 -0.054 0.000 2.509 388 I HA 0.418 4.588 4.170 0.000 0.000 0.293 388 I C -0.487 175.596 176.117 -0.057 0.000 1.020 388 I CA -1.289 59.979 61.300 -0.053 0.000 1.088 388 I CB 2.021 39.977 38.000 -0.073 0.000 1.267 388 I HN 0.508 nan 8.210 nan 0.000 0.430 389 I N 5.390 125.930 120.570 -0.050 0.000 2.307 389 I HA 0.522 4.692 4.170 0.000 0.000 0.289 389 I C 0.291 176.376 176.117 -0.054 0.000 1.021 389 I CA -0.145 61.129 61.300 -0.044 0.000 1.224 389 I CB 0.906 38.886 38.000 -0.033 0.000 1.376 389 I HN 0.568 nan 8.210 nan 0.000 0.470 390 A N 6.431 129.218 122.820 -0.054 0.000 2.354 390 A HA 0.805 5.125 4.320 0.000 0.000 0.321 390 A C -0.603 176.974 177.584 -0.012 0.000 1.125 390 A CA -0.570 51.436 52.037 -0.053 0.000 0.799 390 A CB 2.069 21.022 19.000 -0.079 0.000 1.293 390 A HN 0.676 nan 8.150 nan 0.000 0.452 391 Q N 0.494 120.304 119.800 0.017 0.000 2.263 391 Q HA 0.396 4.736 4.340 0.000 0.000 0.262 391 Q C -2.076 174.015 176.000 0.151 0.000 0.984 391 Q CA -0.614 55.231 55.803 0.069 0.000 0.813 391 Q CB 1.466 30.231 28.738 0.044 0.000 1.299 391 Q HN 0.735 nan 8.270 nan 0.000 0.428 392 Y N 3.948 124.264 120.300 0.027 0.000 2.650 392 Y HA 0.135 4.685 4.550 0.000 0.000 0.331 392 Y C -0.669 175.292 175.900 0.103 0.000 1.165 392 Y CA 0.547 58.678 58.100 0.051 0.000 1.473 392 Y CB 0.568 39.041 38.460 0.022 0.000 1.224 392 Y HN 0.450 nan 8.280 nan 0.000 0.533 393 K N 8.764 129.040 120.400 -0.207 0.000 3.098 393 K HA 0.178 4.498 4.320 0.000 0.000 0.170 393 K C -2.284 174.174 176.600 -0.236 0.000 1.106 393 K CA -1.403 54.810 56.287 -0.123 0.000 0.864 393 K CB 1.190 33.844 32.500 0.256 0.000 1.047 393 K HN 0.398 nan 8.250 nan 0.000 0.609 394 P HA -0.200 nan 4.420 nan 0.000 0.215 394 P C 0.797 178.042 177.300 -0.091 0.000 1.157 394 P CA 1.534 64.443 63.100 -0.317 0.000 0.874 394 P CB 0.558 32.031 31.700 -0.379 0.000 0.790 395 E N 0.391 120.521 120.200 -0.117 0.000 2.038 395 E HA -0.190 4.160 4.350 0.000 0.000 0.195 395 E C 2.160 178.688 176.600 -0.121 0.000 1.000 395 E CA 1.364 57.712 56.400 -0.087 0.000 0.803 395 E CB -0.768 28.890 29.700 -0.070 0.000 0.750 395 E HN 0.447 nan 8.360 nan 0.000 0.448 396 E N -0.582 119.547 120.200 -0.118 0.000 2.153 396 E HA -0.208 4.142 4.350 0.000 0.000 0.194 396 E C 1.847 178.192 176.600 -0.425 0.000 0.988 396 E CA 0.946 57.232 56.400 -0.189 0.000 0.811 396 E CB -0.150 29.549 29.700 -0.001 0.000 0.746 396 E HN 0.354 nan 8.360 nan 0.000 0.466 397 Y N 1.594 121.598 120.300 -0.495 0.000 2.153 397 Y HA -0.215 4.335 4.550 0.000 0.000 0.289 397 Y C 2.679 178.504 175.900 -0.125 0.000 1.127 397 Y CA 1.641 59.477 58.100 -0.440 0.000 1.131 397 Y CB -0.509 37.799 38.460 -0.253 0.000 0.995 397 Y HN 0.004 nan 8.280 nan 0.000 0.505 398 S N 1.390 116.942 115.700 -0.246 0.000 2.407 398 S HA -0.354 4.116 4.470 0.000 0.000 0.235 398 S C 2.060 176.467 174.600 -0.321 0.000 1.036 398 S CA 1.666 59.714 58.200 -0.252 0.000 1.013 398 S CB -0.873 62.288 63.200 -0.064 0.000 0.820 398 S HN 0.720 nan 8.310 nan 0.000 0.476 399 R N -0.614 119.662 120.500 -0.373 0.000 2.285 399 R HA 0.086 4.426 4.340 0.000 0.000 0.213 399 R C 1.421 177.439 176.300 -0.471 0.000 1.068 399 R CA 1.300 57.156 56.100 -0.407 0.000 1.004 399 R CB -0.658 29.362 30.300 -0.467 0.000 0.873 399 R HN 0.466 nan 8.270 nan 0.000 0.467 400 F N 0.957 120.660 119.950 -0.411 0.000 2.317 400 F HA 0.180 4.707 4.527 -0.000 0.000 0.293 400 F C 0.947 176.554 175.800 -0.322 0.000 1.085 400 F CA 0.327 58.108 58.000 -0.365 0.000 1.390 400 F CB 0.006 38.729 39.000 -0.461 0.000 1.077 400 F HN 0.103 nan 8.300 nan 0.000 0.517 401 E N 1.091 121.143 120.200 -0.246 0.000 2.167 401 E HA 0.481 4.831 4.350 0.000 0.000 0.284 401 E C -0.293 176.264 176.600 -0.071 0.000 1.016 401 E CA -0.616 55.709 56.400 -0.125 0.000 0.817 401 E CB 0.964 30.606 29.700 -0.096 0.000 1.080 401 E HN 0.154 nan 8.360 nan 0.000 0.397 402 A N 4.998 127.801 122.820 -0.029 0.000 2.540 402 A HA 0.018 4.338 4.320 0.000 0.000 0.239 402 A C 0.172 177.749 177.584 -0.011 0.000 1.061 402 A CA 0.050 52.073 52.037 -0.024 0.000 0.758 402 A CB -0.094 18.901 19.000 -0.009 0.000 0.991 402 A HN 0.955 nan 8.150 nan 0.000 0.502 403 N N -0.468 118.221 118.700 -0.018 0.000 2.721 403 N HA -0.168 4.572 4.740 0.000 0.000 0.249 403 N C 0.009 175.521 175.510 0.005 0.000 1.072 403 N CA 1.464 54.510 53.050 -0.007 0.000 0.710 403 N CB -1.662 36.827 38.487 0.003 0.000 0.993 403 N HN 1.162 nan 8.380 nan 0.000 0.547 404 S N -0.727 114.969 115.700 -0.006 0.000 2.607 404 S HA 0.890 5.360 4.470 0.000 0.000 0.303 404 S C 0.169 174.770 174.600 0.001 0.000 1.086 404 S CA -0.731 57.480 58.200 0.018 0.000 0.995 404 S CB 3.076 66.297 63.200 0.034 0.000 1.084 404 S HN 0.501 nan 8.310 nan 0.000 0.507 405 R N -0.218 120.297 120.500 0.025 0.000 2.762 405 R HA 0.705 5.045 4.340 0.000 0.000 0.271 405 R C -2.012 174.309 176.300 0.035 0.000 1.038 405 R CA -1.181 54.926 56.100 0.011 0.000 0.906 405 R CB 0.854 31.156 30.300 0.003 0.000 1.259 405 R HN 0.432 nan 8.270 nan 0.000 0.457 406 V N 2.520 122.448 119.914 0.022 0.000 2.384 406 V HA 0.236 4.356 4.120 0.000 0.000 0.287 406 V C -0.215 175.897 176.094 0.031 0.000 1.020 406 V CA -0.981 61.340 62.300 0.034 0.000 0.850 406 V CB 0.978 32.811 31.823 0.016 0.000 0.987 406 V HN 0.877 nan 8.190 nan 0.000 0.436 407 N N 3.329 122.054 118.700 0.042 0.000 2.285 407 N HA 0.020 4.760 4.740 0.000 0.000 0.262 407 N C 1.296 176.827 175.510 0.034 0.000 1.299 407 N CA 0.227 53.298 53.050 0.034 0.000 0.930 407 N CB 0.370 38.879 38.487 0.036 0.000 1.157 407 N HN 0.570 nan 8.380 nan 0.000 0.532 408 S N -2.189 113.528 115.700 0.027 0.000 2.607 408 S HA 0.040 4.510 4.470 0.000 0.000 0.224 408 S C 0.545 175.165 174.600 0.032 0.000 0.969 408 S CA 0.027 58.243 58.200 0.026 0.000 0.927 408 S CB -0.676 62.535 63.200 0.019 0.000 0.772 408 S HN 0.485 nan 8.310 nan 0.000 0.533 409 S N -0.060 115.665 115.700 0.040 0.000 2.539 409 S HA 0.504 4.974 4.470 0.000 0.000 0.221 409 S C 1.364 176.008 174.600 0.072 0.000 0.987 409 S CA 0.158 58.385 58.200 0.045 0.000 0.929 409 S CB 0.408 63.629 63.200 0.034 0.000 0.832 409 S HN 0.998 nan 8.310 nan 0.000 0.492 410 G N 2.158 111.011 108.800 0.088 0.000 2.195 410 G HA2 -0.214 3.746 3.960 0.000 0.000 0.246 410 G HA3 -0.214 3.746 3.960 0.000 0.000 0.246 410 G C 0.060 175.083 174.900 0.205 0.000 0.984 410 G CA -0.477 44.712 45.100 0.148 0.000 0.633 410 G HN 0.360 nan 8.290 nan 0.000 0.525 411 R N 0.099 120.684 120.500 0.141 0.000 2.539 411 R HA 0.553 4.893 4.340 0.000 0.000 0.275 411 R C 0.386 176.762 176.300 0.126 0.000 1.077 411 R CA -0.500 55.686 56.100 0.142 0.000 1.097 411 R CB 0.679 31.027 30.300 0.079 0.000 1.018 411 R HN 0.304 nan 8.270 nan 0.000 0.483 412 I N 2.160 122.815 120.570 0.142 0.000 2.371 412 I HA 0.105 4.275 4.170 0.000 0.000 0.290 412 I C 0.272 176.452 176.117 0.106 0.000 1.028 412 I CA -0.474 60.907 61.300 0.135 0.000 1.345 412 I CB 1.325 39.436 38.000 0.186 0.000 1.407 412 I HN 0.278 nan 8.210 nan 0.000 0.501 413 V N 1.819 121.786 119.914 0.088 0.000 2.604 413 V HA 0.671 4.791 4.120 0.000 0.000 0.305 413 V C -0.291 175.844 176.094 0.067 0.000 1.043 413 V CA -0.314 62.027 62.300 0.069 0.000 0.888 413 V CB 1.664 33.516 31.823 0.049 0.000 0.995 413 V HN 0.671 nan 8.190 nan 0.000 0.429 414 T N 4.694 119.287 114.554 0.065 0.000 2.864 414 T HA 0.425 4.775 4.350 0.000 0.000 0.310 414 T C 0.036 174.761 174.700 0.043 0.000 1.040 414 T CA -0.441 61.693 62.100 0.058 0.000 0.977 414 T CB 0.328 69.242 68.868 0.076 0.000 0.976 414 T HN 0.825 nan 8.240 nan 0.000 0.459 415 N N 0.000 118.719 118.700 0.031 0.000 1.763 415 N HA 0.000 4.740 4.740 0.000 0.000 0.220 415 N CA 0.000 53.064 53.050 0.024 0.000 0.885 415 N CB 0.000 38.497 38.487 0.016 0.000 1.341 415 N HN 0.000 nan 8.380 nan 0.000 0.667