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 2p0d_1_A DATA FIRST_RESID 320 DATA SEQUENCE SHEVEKSGLL NMTKIAQGGR KLRKNWGPSW VVLTGNSLVF YREPXXXXXX DATA SEQUENCE XXXXXXXXRP ESSVDLRGAA LAHGRHLSSR RNVLHIRTIP GHEFLLQSDH DATA SEQUENCE ETELRAWHRA LRTVIERLVR W 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 320 S HA 0.000 nan 4.470 nan 0.000 0.327 320 S C 0.000 174.618 174.600 0.030 0.000 1.055 320 S CA 0.000 58.219 58.200 0.032 0.000 1.107 320 S CB 0.000 63.241 63.200 0.068 0.000 0.593 321 H N 1.188 120.269 119.070 0.019 0.000 2.521 321 H HA 0.435 4.949 4.556 -0.071 0.000 0.286 321 H C 0.505 175.847 175.328 0.024 0.000 1.034 321 H CA 1.070 57.132 56.048 0.024 0.000 1.278 321 H CB -0.288 29.488 29.762 0.023 0.000 1.386 321 H HN 0.499 nan 8.280 nan 0.000 0.567 322 E N 1.012 120.835 120.200 -0.629 0.000 2.373 322 E HA 0.182 4.490 4.350 -0.070 0.000 0.267 322 E C -0.575 175.908 176.600 -0.195 0.000 1.032 322 E CA -0.436 55.670 56.400 -0.490 0.000 0.889 322 E CB 1.713 31.183 29.700 -0.384 0.000 0.984 322 E HN 0.113 nan 8.360 nan 0.000 0.425 323 V N 4.334 124.172 119.914 -0.127 0.000 2.427 323 V HA -0.033 4.045 4.120 -0.070 0.000 0.268 323 V C 1.067 177.110 176.094 -0.085 0.000 1.046 323 V CA 0.252 62.511 62.300 -0.069 0.000 0.970 323 V CB 0.718 32.526 31.823 -0.025 0.000 1.001 323 V HN 0.737 nan 8.190 nan 0.000 0.476 324 E N 3.549 123.696 120.200 -0.088 0.000 2.190 324 E HA 0.078 4.386 4.350 -0.070 0.000 0.191 324 E C 0.586 177.082 176.600 -0.173 0.000 0.978 324 E CA 0.440 56.774 56.400 -0.109 0.000 0.839 324 E CB 0.707 30.355 29.700 -0.088 0.000 0.787 324 E HN 0.595 nan 8.360 nan 0.000 0.473 325 K N 0.510 120.780 120.400 -0.218 0.000 2.557 325 K HA 0.221 4.499 4.320 -0.070 0.000 0.261 325 K C -1.707 174.687 176.600 -0.343 0.000 0.932 325 K CA -0.341 55.701 56.287 -0.408 0.000 0.829 325 K CB 1.953 33.986 32.500 -0.778 0.000 1.358 325 K HN 0.051 nan 8.250 nan 0.000 0.430 326 S N 0.741 116.236 115.700 -0.342 0.000 2.556 326 S HA 0.958 5.386 4.470 -0.070 0.000 0.271 326 S C -0.570 173.816 174.600 -0.356 0.000 1.135 326 S CA -0.347 57.655 58.200 -0.331 0.000 0.858 326 S CB 2.028 65.047 63.200 -0.300 0.000 1.114 326 S HN 0.995 nan 8.310 nan 0.000 0.468 327 G N 0.062 108.483 108.800 -0.632 0.000 2.325 327 G HA2 0.437 4.355 3.960 -0.070 0.000 0.297 327 G HA3 0.437 4.355 3.960 -0.070 0.000 0.297 327 G C -2.252 172.597 174.900 -0.085 0.000 1.448 327 G CA -0.875 44.136 45.100 -0.148 0.000 0.838 327 G HN 1.043 nan 8.290 nan 0.000 0.579 328 L N 0.333 121.707 121.223 0.252 0.000 2.305 328 L HA 0.848 5.146 4.340 -0.070 0.000 0.281 328 L C -0.351 176.600 176.870 0.135 0.000 1.085 328 L CA -0.297 54.703 54.840 0.267 0.000 0.813 328 L CB 0.615 42.876 42.059 0.338 0.000 1.157 328 L HN 0.512 nan 8.230 nan 0.000 0.436 329 L N 3.983 125.229 121.223 0.038 0.000 2.359 329 L HA 0.548 4.846 4.340 -0.070 0.000 0.256 329 L C -0.631 176.271 176.870 0.055 0.000 1.026 329 L CA -1.063 53.760 54.840 -0.029 0.000 0.828 329 L CB 2.108 44.011 42.059 -0.260 0.000 1.406 329 L HN 0.528 nan 8.230 nan 0.000 0.413 330 N N 2.204 120.948 118.700 0.074 0.000 2.509 330 N HA 0.551 5.249 4.740 -0.070 0.000 0.287 330 N C -0.890 174.813 175.510 0.323 0.000 1.121 330 N CA -0.240 52.916 53.050 0.177 0.000 0.977 330 N CB 1.921 40.452 38.487 0.073 0.000 1.167 330 N HN 0.406 nan 8.380 nan 0.000 0.476 331 M N 0.860 120.665 119.600 0.342 0.000 2.470 331 M HA 0.343 4.781 4.480 -0.070 0.000 0.285 331 M C -1.566 174.640 176.300 -0.158 0.000 1.213 331 M CA -0.345 55.018 55.300 0.106 0.000 0.901 331 M CB 2.047 34.572 32.600 -0.125 0.000 1.718 331 M HN 0.512 nan 8.290 nan 0.000 0.469 332 T N 2.899 117.134 114.554 -0.533 0.000 2.933 332 T HA 0.470 4.778 4.350 -0.070 0.000 0.305 332 T C -1.082 173.371 174.700 -0.411 0.000 1.092 332 T CA -0.579 61.151 62.100 -0.616 0.000 1.008 332 T CB 1.613 69.817 68.868 -1.107 0.000 1.102 332 T HN 0.685 nan 8.240 nan 0.000 0.469 333 K N 3.310 123.524 120.400 -0.311 0.000 2.326 333 K HA 0.328 4.606 4.320 -0.070 0.000 0.275 333 K C 1.098 177.596 176.600 -0.170 0.000 1.018 333 K CA -0.095 56.091 56.287 -0.169 0.000 0.962 333 K CB 0.766 33.162 32.500 -0.173 0.000 0.953 333 K HN 0.716 nan 8.250 nan 0.000 0.475 334 I N -1.631 118.890 120.570 -0.081 0.000 4.592 334 I HA 0.345 4.473 4.170 -0.070 0.000 0.329 334 I C 0.161 176.257 176.117 -0.035 0.000 1.309 334 I CA -0.316 60.930 61.300 -0.091 0.000 1.243 334 I CB 1.002 38.936 38.000 -0.111 0.000 1.241 334 I HN 0.284 nan 8.210 nan 0.000 0.434 335 A N 1.278 124.106 122.820 0.013 0.000 2.574 335 A HA 0.701 4.979 4.320 -0.070 0.000 0.297 335 A C -1.410 176.226 177.584 0.087 0.000 1.062 335 A CA -0.407 51.654 52.037 0.040 0.000 0.686 335 A CB 1.830 20.862 19.000 0.053 0.000 1.285 335 A HN 0.308 nan 8.150 nan 0.000 0.403 336 Q N 0.781 120.636 119.800 0.092 0.000 2.292 336 Q HA 0.483 4.781 4.340 -0.070 0.000 0.270 336 Q C 0.457 176.584 176.000 0.210 0.000 1.024 336 Q CA 0.160 56.068 55.803 0.174 0.000 0.768 336 Q CB 1.582 30.320 28.738 -0.000 0.000 1.250 336 Q HN 2.364 nan 8.270 nan 0.000 0.447 337 G N 2.565 111.580 108.800 0.359 0.000 2.390 337 G HA2 -0.253 3.665 3.960 -0.070 0.000 0.299 337 G HA3 -0.253 3.665 3.960 -0.070 0.000 0.299 337 G C 0.781 175.718 174.900 0.062 0.000 1.002 337 G CA 0.789 45.970 45.100 0.134 0.000 0.979 337 G HN 1.613 nan 8.290 nan 0.000 0.513 338 G N -2.977 105.856 108.800 0.055 0.000 2.159 338 G HA2 0.237 4.155 3.960 -0.070 0.000 0.256 338 G HA3 0.237 4.155 3.960 -0.070 0.000 0.256 338 G C 0.480 175.397 174.900 0.028 0.000 0.977 338 G CA 1.550 46.667 45.100 0.029 0.000 0.652 338 G HN 2.222 nan 8.290 nan 0.000 0.531 339 R N -0.376 120.146 120.500 0.036 0.000 2.393 339 R HA 0.931 5.229 4.340 -0.070 0.000 0.310 339 R C 0.245 176.553 176.300 0.013 0.000 0.968 339 R CA 0.917 57.029 56.100 0.020 0.000 0.867 339 R CB 0.274 30.585 30.300 0.017 0.000 1.124 339 R HN 1.674 nan 8.270 nan 0.000 0.450 340 K N 1.899 122.299 120.400 0.000 0.000 2.382 340 K HA 0.599 4.877 4.320 -0.070 0.000 0.275 340 K C -0.039 176.547 176.600 -0.023 0.000 1.009 340 K CA 0.074 56.353 56.287 -0.013 0.000 0.970 340 K CB 0.211 32.700 32.500 -0.018 0.000 0.934 340 K HN 0.606 nan 8.250 nan 0.000 0.479 341 L N 1.617 122.817 121.223 -0.039 0.000 2.342 341 L HA 0.521 4.819 4.340 -0.070 0.000 0.271 341 L C 0.741 177.571 176.870 -0.067 0.000 1.008 341 L CA -1.163 53.645 54.840 -0.053 0.000 0.818 341 L CB 2.186 44.205 42.059 -0.067 0.000 1.296 341 L HN 0.847 nan 8.230 nan 0.000 0.427 342 R N 2.191 122.654 120.500 -0.062 0.000 2.570 342 R HA 0.103 4.401 4.340 -0.070 0.000 0.277 342 R C -0.344 175.895 176.300 -0.102 0.000 1.039 342 R CA -0.169 55.892 56.100 -0.066 0.000 1.065 342 R CB 0.547 30.820 30.300 -0.046 0.000 0.964 342 R HN 0.493 nan 8.270 nan 0.000 0.428 343 K N 2.429 122.756 120.400 -0.122 0.000 2.355 343 K HA -0.028 4.250 4.320 -0.070 0.000 0.270 343 K C -0.041 176.467 176.600 -0.154 0.000 1.003 343 K CA 0.135 56.294 56.287 -0.212 0.000 0.957 343 K CB 0.387 32.733 32.500 -0.257 0.000 0.939 343 K HN 0.436 nan 8.250 nan 0.000 0.482 344 N N 2.859 121.435 118.700 -0.206 0.000 2.710 344 N HA 0.118 4.816 4.740 -0.070 0.000 0.244 344 N C -1.823 173.651 175.510 -0.060 0.000 1.321 344 N CA -0.490 52.507 53.050 -0.088 0.000 0.758 344 N CB 0.262 38.702 38.487 -0.078 0.000 1.284 344 N HN 0.430 nan 8.380 nan 0.000 0.530 345 W N 2.013 123.289 121.300 -0.040 0.000 2.181 345 W HA 0.523 5.147 4.660 -0.060 0.000 0.335 345 W C 1.224 177.722 176.519 -0.035 0.000 1.310 345 W CA 0.281 57.602 57.345 -0.040 0.000 1.226 345 W CB 1.214 30.655 29.460 -0.031 0.000 1.155 345 W HN 0.492 nan 8.180 nan 0.000 0.565 346 G N 3.277 112.246 108.800 0.281 0.000 2.601 346 G HA2 0.459 4.377 3.960 -0.070 0.000 0.291 346 G HA3 0.459 4.377 3.960 -0.070 0.000 0.291 346 G C -3.130 171.857 174.900 0.144 0.000 1.456 346 G CA -1.320 43.874 45.100 0.157 0.000 0.804 346 G HN 0.127 nan 8.290 nan 0.000 0.499 347 P HA 0.428 nan 4.420 nan 0.000 0.275 347 P C -0.501 176.880 177.300 0.135 0.000 1.228 347 P CA -0.061 63.113 63.100 0.122 0.000 0.786 347 P CB 1.842 33.611 31.700 0.116 0.000 0.927 348 S N 2.245 118.044 115.700 0.165 0.000 2.548 348 S HA 0.344 4.772 4.470 -0.070 0.000 0.276 348 S C -1.591 173.189 174.600 0.300 0.000 1.129 348 S CA -0.802 57.532 58.200 0.222 0.000 0.931 348 S CB 0.794 64.112 63.200 0.198 0.000 1.068 348 S HN 0.529 nan 8.310 nan 0.000 0.480 349 W N 6.559 127.966 121.300 0.179 0.000 2.388 349 W HA 0.525 5.138 4.660 -0.080 0.000 0.308 349 W C -1.696 174.959 176.519 0.226 0.000 1.263 349 W CA -0.416 57.032 57.345 0.173 0.000 1.286 349 W CB 0.655 30.188 29.460 0.123 0.000 1.294 349 W HN 0.424 nan 8.180 nan 0.000 0.493 350 V N 7.677 127.364 119.914 -0.379 0.000 2.459 350 V HA 0.329 4.407 4.120 -0.070 0.000 0.295 350 V C -0.189 175.692 176.094 -0.355 0.000 1.029 350 V CA -0.820 61.280 62.300 -0.333 0.000 0.874 350 V CB 1.541 33.107 31.823 -0.428 0.000 0.985 350 V HN 0.278 nan 8.190 nan 0.000 0.438 351 V N 5.974 125.770 119.914 -0.198 0.000 2.407 351 V HA 0.413 4.491 4.120 -0.070 0.000 0.291 351 V C -0.512 175.574 176.094 -0.013 0.000 1.018 351 V CA -0.561 61.700 62.300 -0.065 0.000 0.842 351 V CB 1.669 33.545 31.823 0.089 0.000 0.996 351 V HN 0.670 nan 8.190 nan 0.000 0.426 352 L N 6.666 127.928 121.223 0.065 0.000 2.257 352 L HA 0.708 5.006 4.340 -0.070 0.000 0.290 352 L C 0.626 177.498 176.870 0.003 0.000 1.044 352 L CA 0.693 55.570 54.840 0.062 0.000 0.810 352 L CB 1.403 43.542 42.059 0.132 0.000 1.193 352 L HN 0.887 nan 8.230 nan 0.000 0.425 353 T N 0.819 115.375 114.554 0.005 0.000 2.892 353 T HA 0.490 4.798 4.350 -0.070 0.000 0.280 353 T C 1.102 175.800 174.700 -0.004 0.000 1.004 353 T CA -0.167 61.928 62.100 -0.008 0.000 0.950 353 T CB 0.882 69.756 68.868 0.010 0.000 1.309 353 T HN 0.571 nan 8.240 nan 0.000 0.592 354 G N 0.408 109.201 108.800 -0.011 0.000 2.559 354 G HA2 -0.023 3.895 3.960 -0.070 0.000 0.216 354 G HA3 -0.023 3.895 3.960 -0.070 0.000 0.216 354 G C 0.831 175.749 174.900 0.030 0.000 1.126 354 G CA 0.709 45.812 45.100 0.006 0.000 0.778 354 G HN 0.946 nan 8.290 nan 0.000 0.543 355 N N -1.383 117.337 118.700 0.035 0.000 2.081 355 N HA 0.125 4.823 4.740 -0.070 0.000 0.230 355 N C 0.038 175.574 175.510 0.043 0.000 1.351 355 N CA 0.316 53.392 53.050 0.044 0.000 0.840 355 N CB 0.419 38.936 38.487 0.050 0.000 1.189 355 N HN 0.197 nan 8.380 nan 0.000 0.503 356 S N -0.623 115.097 115.700 0.033 0.000 2.607 356 S HA 0.703 5.131 4.470 -0.070 0.000 0.273 356 S C -1.634 172.960 174.600 -0.009 0.000 1.148 356 S CA -0.933 57.281 58.200 0.023 0.000 0.833 356 S CB 1.823 65.034 63.200 0.017 0.000 1.130 356 S HN 0.120 nan 8.310 nan 0.000 0.470 357 L N 1.786 122.975 121.223 -0.056 0.000 2.333 357 L HA 0.813 5.111 4.340 -0.070 0.000 0.280 357 L C -1.426 175.178 176.870 -0.444 0.000 1.004 357 L CA -0.468 54.242 54.840 -0.217 0.000 0.820 357 L CB 1.663 43.621 42.059 -0.169 0.000 1.247 357 L HN 0.726 nan 8.230 nan 0.000 0.416 358 V N 5.332 124.945 119.914 -0.502 0.000 2.540 358 V HA 0.513 4.591 4.120 -0.070 0.000 0.302 358 V C -0.718 175.029 176.094 -0.577 0.000 1.035 358 V CA -0.467 61.580 62.300 -0.421 0.000 0.873 358 V CB 1.600 33.346 31.823 -0.129 0.000 0.992 358 V HN 0.515 nan 8.190 nan 0.000 0.428 359 F N 3.797 123.633 119.950 -0.189 0.000 2.458 359 F HA 0.709 5.199 4.527 -0.062 0.000 0.336 359 F C -0.436 175.274 175.800 -0.149 0.000 1.114 359 F CA -0.562 57.374 58.000 -0.106 0.000 0.987 359 F CB 1.518 40.412 39.000 -0.176 0.000 1.130 359 F HN 0.346 nan 8.300 nan 0.000 0.458 360 Y N 0.153 120.608 120.300 0.258 0.000 2.524 360 Y HA 0.564 5.081 4.550 -0.054 0.000 0.344 360 Y C 1.266 177.299 175.900 0.222 0.000 1.012 360 Y CA -1.129 57.114 58.100 0.238 0.000 1.068 360 Y CB 1.279 39.932 38.460 0.323 0.000 1.249 360 Y HN 0.572 nan 8.280 nan 0.000 0.468 361 R N 1.146 121.829 120.500 0.305 0.000 2.127 361 R HA 0.000 4.298 4.340 -0.070 0.000 0.238 361 R C -0.057 176.370 176.300 0.213 0.000 1.134 361 R CA 2.120 58.344 56.100 0.208 0.000 0.975 361 R CB -0.998 29.378 30.300 0.127 0.000 0.865 361 R HN 0.838 nan 8.270 nan 0.000 0.447 362 E N -1.645 118.681 120.200 0.210 0.000 2.430 362 E HA 0.373 4.681 4.350 -0.070 0.000 0.279 362 E C -2.857 173.571 176.600 -0.286 0.000 1.003 362 E CA -2.429 53.986 56.400 0.025 0.000 0.801 362 E CB 1.773 31.454 29.700 -0.033 0.000 1.313 362 E HN 0.021 nan 8.360 nan 0.000 0.459 379 P HA -0.056 nan 4.420 nan 0.000 0.265 379 P C 0.294 177.462 177.300 -0.220 0.000 1.187 379 P CA 0.043 62.796 63.100 -0.578 0.000 0.766 379 P CB 0.654 32.017 31.700 -0.561 0.000 0.820 380 E N 1.628 121.739 120.200 -0.149 0.000 2.077 380 E HA -0.096 4.212 4.350 -0.070 0.000 0.193 380 E C 0.196 176.752 176.600 -0.073 0.000 0.989 380 E CA 0.830 57.192 56.400 -0.064 0.000 0.800 380 E CB -0.022 29.665 29.700 -0.022 0.000 0.746 380 E HN 0.444 nan 8.360 nan 0.000 0.452 381 S N -1.142 114.521 115.700 -0.061 0.000 2.587 381 S HA 0.534 4.962 4.470 -0.070 0.000 0.269 381 S C -0.989 173.613 174.600 0.004 0.000 1.154 381 S CA -0.553 57.632 58.200 -0.024 0.000 0.824 381 S CB 2.016 65.199 63.200 -0.028 0.000 1.118 381 S HN 0.166 nan 8.310 nan 0.000 0.462 382 S N 0.007 115.709 115.700 0.004 0.000 2.536 382 S HA 0.779 5.207 4.470 -0.070 0.000 0.271 382 S C -1.305 173.321 174.600 0.043 0.000 1.134 382 S CA -0.163 58.024 58.200 -0.022 0.000 0.897 382 S CB 1.239 64.415 63.200 -0.040 0.000 1.094 382 S HN 2.027 nan 8.310 nan 0.000 0.473 383 V N 1.431 121.377 119.914 0.054 0.000 2.709 383 V HA 0.699 4.777 4.120 -0.070 0.000 0.308 383 V C -0.699 175.453 176.094 0.098 0.000 1.062 383 V CA -0.952 61.427 62.300 0.131 0.000 0.901 383 V CB 1.622 33.602 31.823 0.261 0.000 1.003 383 V HN 0.886 nan 8.190 nan 0.000 0.425 384 D N 2.900 123.356 120.400 0.092 0.000 2.351 384 D HA 0.319 4.917 4.640 -0.070 0.000 0.251 384 D C 0.637 176.982 176.300 0.075 0.000 1.137 384 D CA 0.020 54.061 54.000 0.069 0.000 0.879 384 D CB 1.450 42.282 40.800 0.054 0.000 1.181 384 D HN 0.630 nan 8.370 nan 0.000 0.448 385 L N 2.544 123.806 121.223 0.065 0.000 2.592 385 L HA 0.177 4.475 4.340 -0.070 0.000 0.227 385 L C 1.317 178.211 176.870 0.040 0.000 1.127 385 L CA -0.281 54.597 54.840 0.063 0.000 0.884 385 L CB -0.226 41.874 42.059 0.069 0.000 1.065 385 L HN 0.394 nan 8.230 nan 0.000 0.457 386 R N 1.034 121.555 120.500 0.036 0.000 2.480 386 R HA 0.104 4.402 4.340 -0.070 0.000 0.303 386 R C 1.127 177.433 176.300 0.010 0.000 0.985 386 R CA 1.032 57.147 56.100 0.024 0.000 1.051 386 R CB 0.068 30.384 30.300 0.026 0.000 0.935 386 R HN 0.290 nan 8.270 nan 0.000 0.410 387 G N 2.299 111.100 108.800 0.002 0.000 2.168 387 G HA2 -0.357 3.561 3.960 -0.070 0.000 0.263 387 G HA3 -0.357 3.561 3.960 -0.070 0.000 0.263 387 G C 0.233 175.121 174.900 -0.020 0.000 0.977 387 G CA 0.190 45.283 45.100 -0.011 0.000 0.659 387 G HN 0.965 nan 8.290 nan 0.000 0.533 388 A N -0.186 122.625 122.820 -0.015 0.000 2.483 388 A HA 0.709 4.987 4.320 -0.070 0.000 0.238 388 A C 0.854 178.404 177.584 -0.057 0.000 1.070 388 A CA 1.061 53.075 52.037 -0.038 0.000 0.770 388 A CB 0.511 19.499 19.000 -0.020 0.000 1.008 388 A HN 2.094 nan 8.150 nan 0.000 0.497 389 A N 1.581 124.341 122.820 -0.100 0.000 2.260 389 A HA 0.579 4.857 4.320 -0.070 0.000 0.314 389 A C -0.589 176.901 177.584 -0.156 0.000 1.257 389 A CA -0.396 51.582 52.037 -0.099 0.000 0.871 389 A CB 0.298 19.242 19.000 -0.095 0.000 1.166 389 A HN 1.483 nan 8.150 nan 0.000 0.522 390 L N 2.922 124.093 121.223 -0.087 0.000 2.341 390 L HA 0.921 5.219 4.340 -0.070 0.000 0.278 390 L C -0.123 176.735 176.870 -0.020 0.000 1.005 390 L CA 0.077 54.864 54.840 -0.087 0.000 0.818 390 L CB 1.545 43.597 42.059 -0.012 0.000 1.259 390 L HN 1.029 nan 8.230 nan 0.000 0.418 391 A N 2.512 125.313 122.820 -0.031 0.000 2.602 391 A HA 0.606 4.884 4.320 -0.070 0.000 0.290 391 A C -1.308 176.259 177.584 -0.029 0.000 1.114 391 A CA -0.715 51.349 52.037 0.045 0.000 0.683 391 A CB 0.580 19.677 19.000 0.162 0.000 1.281 391 A HN 0.849 nan 8.150 nan 0.000 0.416 392 H N -0.522 118.618 119.070 0.116 0.000 2.897 392 H HA 0.339 4.853 4.556 -0.070 0.000 0.347 392 H C 1.261 176.704 175.328 0.191 0.000 1.068 392 H CA 1.611 57.719 56.048 0.100 0.000 1.426 392 H CB 0.863 30.703 29.762 0.129 0.000 1.410 392 H HN 0.753 nan 8.280 nan 0.000 0.597 393 G N 2.113 111.067 108.800 0.255 0.000 3.899 393 G HA2 0.026 3.944 3.960 -0.070 0.000 0.293 393 G HA3 0.026 3.944 3.960 -0.070 0.000 0.293 393 G C 1.039 175.983 174.900 0.074 0.000 1.054 393 G CA -0.393 44.772 45.100 0.108 0.000 0.846 393 G HN 0.569 nan 8.290 nan 0.000 0.525 394 R N 0.504 121.130 120.500 0.210 0.000 2.170 394 R HA -0.130 4.168 4.340 -0.070 0.000 0.242 394 R C 1.952 178.336 176.300 0.139 0.000 1.145 394 R CA 1.563 57.750 56.100 0.145 0.000 0.984 394 R CB -0.189 30.177 30.300 0.110 0.000 0.869 394 R HN 0.628 nan 8.270 nan 0.000 0.455 395 H N -0.921 118.156 119.070 0.010 0.000 2.539 395 H HA 0.118 4.633 4.556 -0.068 0.000 0.269 395 H C 1.319 176.635 175.328 -0.019 0.000 0.980 395 H CA 0.356 56.400 56.048 -0.007 0.000 1.152 395 H CB 0.090 29.844 29.762 -0.013 0.000 1.407 395 H HN 0.199 nan 8.280 nan 0.000 0.564 396 L N -0.028 120.963 121.223 -0.387 0.000 2.766 396 L HA 0.272 4.570 4.340 -0.070 0.000 0.242 396 L C 0.242 177.050 176.870 -0.103 0.000 1.136 396 L CA -0.141 54.489 54.840 -0.350 0.000 0.933 396 L CB 0.724 42.456 42.059 -0.545 0.000 1.241 396 L HN 0.088 nan 8.230 nan 0.000 0.522 397 S N -1.359 114.331 115.700 -0.017 0.000 2.547 397 S HA 0.211 4.639 4.470 -0.070 0.000 0.270 397 S C 0.689 175.317 174.600 0.046 0.000 1.150 397 S CA -0.084 58.168 58.200 0.086 0.000 0.850 397 S CB 1.633 64.963 63.200 0.217 0.000 1.118 397 S HN 0.140 nan 8.310 nan 0.000 0.461 398 S N 2.422 118.148 115.700 0.042 0.000 2.561 398 S HA 0.193 4.621 4.470 -0.070 0.000 0.225 398 S C 0.678 175.254 174.600 -0.040 0.000 0.977 398 S CA -0.118 58.083 58.200 0.001 0.000 0.926 398 S CB -0.249 62.949 63.200 -0.002 0.000 0.769 398 S HN 0.654 nan 8.310 nan 0.000 0.533 399 R N 1.250 121.708 120.500 -0.071 0.000 2.679 399 R HA 0.563 4.861 4.340 -0.070 0.000 0.269 399 R C 0.603 176.846 176.300 -0.095 0.000 1.076 399 R CA 0.007 56.009 56.100 -0.163 0.000 1.160 399 R CB 0.271 30.347 30.300 -0.373 0.000 1.054 399 R HN 0.411 nan 8.270 nan 0.000 0.507 400 R N 1.634 122.068 120.500 -0.110 0.000 2.410 400 R HA 0.095 4.393 4.340 -0.070 0.000 0.288 400 R C 0.201 176.471 176.300 -0.050 0.000 1.051 400 R CA -0.502 55.560 56.100 -0.063 0.000 1.021 400 R CB -0.354 29.907 30.300 -0.064 0.000 1.032 400 R HN 0.899 nan 8.270 nan 0.000 0.481 401 N N -0.168 118.535 118.700 0.005 0.000 2.621 401 N HA -0.119 4.579 4.740 -0.070 0.000 0.269 401 N C -1.224 174.319 175.510 0.054 0.000 1.154 401 N CA 0.877 53.954 53.050 0.046 0.000 0.696 401 N CB -1.475 37.033 38.487 0.034 0.000 0.878 401 N HN 0.508 nan 8.380 nan 0.000 0.550 402 V N 1.643 121.611 119.914 0.089 0.000 2.604 402 V HA 0.576 4.654 4.120 -0.070 0.000 0.305 402 V C 0.638 176.792 176.094 0.099 0.000 1.043 402 V CA -0.747 61.622 62.300 0.114 0.000 0.888 402 V CB 2.442 34.351 31.823 0.143 0.000 0.995 402 V HN 0.251 nan 8.190 nan 0.000 0.429 403 L N 3.592 124.847 121.223 0.053 0.000 2.334 403 L HA 0.636 4.934 4.340 -0.070 0.000 0.273 403 L C -0.812 176.073 176.870 0.025 0.000 1.013 403 L CA -0.792 54.018 54.840 -0.049 0.000 0.816 403 L CB 1.861 43.822 42.059 -0.163 0.000 1.278 403 L HN 0.714 nan 8.230 nan 0.000 0.431 404 H N 2.584 121.574 119.070 -0.134 0.000 2.489 404 H HA 0.643 5.156 4.556 -0.072 0.000 0.343 404 H C -1.361 173.804 175.328 -0.271 0.000 1.086 404 H CA -0.419 55.520 56.048 -0.182 0.000 1.198 404 H CB 1.306 31.006 29.762 -0.103 0.000 1.490 404 H HN 0.414 nan 8.280 nan 0.000 0.504 405 I N 5.217 125.288 120.570 -0.832 0.000 2.498 405 I HA 0.396 4.524 4.170 -0.070 0.000 0.290 405 I C -0.510 175.033 176.117 -0.956 0.000 1.032 405 I CA -0.821 59.941 61.300 -0.897 0.000 1.073 405 I CB 1.858 39.295 38.000 -0.938 0.000 1.251 405 I HN 0.496 nan 8.210 nan 0.000 0.426 406 R N 4.252 124.371 120.500 -0.635 0.000 2.476 406 R HA 0.528 4.826 4.340 -0.070 0.000 0.305 406 R C -0.625 175.557 176.300 -0.197 0.000 0.965 406 R CA -0.369 55.508 56.100 -0.370 0.000 0.867 406 R CB 1.680 31.808 30.300 -0.288 0.000 1.176 406 R HN 0.779 nan 8.270 nan 0.000 0.447 407 T N 1.488 115.980 114.554 -0.103 0.000 2.902 407 T HA 0.235 4.543 4.350 -0.070 0.000 0.280 407 T C 1.699 176.344 174.700 -0.092 0.000 0.992 407 T CA -0.993 61.076 62.100 -0.053 0.000 1.015 407 T CB 0.840 69.732 68.868 0.040 0.000 1.044 407 T HN 0.391 nan 8.240 nan 0.000 0.520 408 I N 1.518 122.044 120.570 -0.073 0.000 2.194 408 I HA -0.043 4.085 4.170 -0.070 0.000 0.246 408 I C -0.381 175.662 176.117 -0.123 0.000 1.093 408 I CA 0.936 62.189 61.300 -0.077 0.000 1.355 408 I CB -2.533 35.439 38.000 -0.047 0.000 1.046 408 I HN 0.642 nan 8.210 nan 0.000 0.413 409 P HA 0.049 nan 4.420 nan 0.000 0.234 409 P C 0.867 177.927 177.300 -0.402 0.000 1.167 409 P CA 1.216 64.134 63.100 -0.304 0.000 0.763 409 P CB -0.046 31.392 31.700 -0.437 0.000 0.835 410 G N -2.034 106.577 108.800 -0.315 0.000 2.144 410 G HA2 -0.169 3.749 3.960 -0.070 0.000 0.218 410 G HA3 -0.169 3.749 3.960 -0.070 0.000 0.218 410 G C -0.078 174.784 174.900 -0.064 0.000 0.988 410 G CA -0.558 44.441 45.100 -0.168 0.000 0.659 410 G HN 0.358 nan 8.290 nan 0.000 0.522 411 H N 1.004 120.096 119.070 0.036 0.000 2.525 411 H HA 0.654 5.184 4.556 -0.044 0.000 0.339 411 H C 0.303 175.668 175.328 0.062 0.000 1.109 411 H CA -0.005 56.084 56.048 0.070 0.000 1.352 411 H CB 0.973 30.805 29.762 0.117 0.000 1.461 411 H HN 0.551 nan 8.280 nan 0.000 0.533 412 E N 2.010 122.329 120.200 0.199 0.000 2.314 412 E HA 0.460 4.768 4.350 -0.070 0.000 0.272 412 E C -0.991 175.682 176.600 0.121 0.000 0.884 412 E CA -0.748 55.672 56.400 0.033 0.000 0.753 412 E CB 2.459 32.212 29.700 0.088 0.000 1.213 412 E HN 0.464 nan 8.360 nan 0.000 0.432 413 F N -0.484 119.459 119.950 -0.012 0.000 2.686 413 F HA 0.619 5.113 4.527 -0.054 0.000 0.311 413 F C -1.868 173.912 175.800 -0.033 0.000 1.128 413 F CA -1.273 56.674 58.000 -0.089 0.000 0.946 413 F CB 0.981 39.883 39.000 -0.164 0.000 1.336 413 F HN 0.220 nan 8.300 nan 0.000 0.457 414 L N 2.534 123.803 121.223 0.076 0.000 2.334 414 L HA 0.682 4.980 4.340 -0.070 0.000 0.276 414 L C -0.930 176.062 176.870 0.204 0.000 1.014 414 L CA -0.916 53.966 54.840 0.069 0.000 0.815 414 L CB 2.012 44.041 42.059 -0.049 0.000 1.268 414 L HN 0.595 nan 8.230 nan 0.000 0.428 415 L N 2.922 124.292 121.223 0.245 0.000 2.346 415 L HA 0.635 4.933 4.340 -0.070 0.000 0.274 415 L C -0.478 176.520 176.870 0.213 0.000 1.007 415 L CA -0.501 54.470 54.840 0.218 0.000 0.818 415 L CB 1.890 43.992 42.059 0.072 0.000 1.284 415 L HN 0.533 nan 8.230 nan 0.000 0.424 416 Q N 1.866 121.767 119.800 0.168 0.000 2.377 416 Q HA 0.549 4.847 4.340 -0.070 0.000 0.279 416 Q C -1.949 174.032 176.000 -0.031 0.000 1.049 416 Q CA -0.287 55.542 55.803 0.044 0.000 0.825 416 Q CB 2.786 31.461 28.738 -0.106 0.000 1.401 416 Q HN 0.620 nan 8.270 nan 0.000 0.404 417 S N 1.638 117.312 115.700 -0.043 0.000 2.546 417 S HA 0.368 4.796 4.470 -0.070 0.000 0.274 417 S C -0.502 174.013 174.600 -0.143 0.000 1.121 417 S CA -0.444 57.726 58.200 -0.050 0.000 0.887 417 S CB 1.108 64.350 63.200 0.071 0.000 1.094 417 S HN 0.586 nan 8.310 nan 0.000 0.474 418 D N 1.755 121.972 120.400 -0.305 0.000 2.371 418 D HA 0.049 4.647 4.640 -0.070 0.000 0.221 418 D C -0.226 175.787 176.300 -0.479 0.000 0.986 418 D CA 1.006 54.749 54.000 -0.427 0.000 0.899 418 D CB -0.159 40.317 40.800 -0.540 0.000 0.902 418 D HN 0.606 nan 8.370 nan 0.000 0.530 419 H N 0.147 119.243 119.070 0.043 0.000 2.690 419 H HA 0.163 4.676 4.556 -0.071 0.000 0.280 419 H C 1.105 176.480 175.328 0.079 0.000 1.138 419 H CA -0.362 55.722 56.048 0.060 0.000 1.241 419 H CB 1.402 31.207 29.762 0.072 0.000 1.394 419 H HN -0.071 nan 8.280 nan 0.000 0.489 420 E N 2.331 122.610 120.200 0.132 0.000 2.110 420 E HA -0.197 4.111 4.350 -0.070 0.000 0.193 420 E C 1.672 178.359 176.600 0.144 0.000 0.988 420 E CA 1.842 58.311 56.400 0.116 0.000 0.804 420 E CB 0.286 30.035 29.700 0.082 0.000 0.745 420 E HN 0.774 nan 8.360 nan 0.000 0.458 421 T N -1.075 113.564 114.554 0.141 0.000 2.867 421 T HA -0.185 4.123 4.350 -0.070 0.000 0.268 421 T C 1.806 176.593 174.700 0.144 0.000 1.057 421 T CA 1.352 63.526 62.100 0.123 0.000 1.136 421 T CB -0.306 68.616 68.868 0.090 0.000 0.874 421 T HN 0.461 nan 8.240 nan 0.000 0.466 422 E N 0.718 121.030 120.200 0.187 0.000 2.158 422 E HA 0.007 4.315 4.350 -0.070 0.000 0.191 422 E C 2.265 179.075 176.600 0.349 0.000 0.982 422 E CA 0.415 56.952 56.400 0.228 0.000 0.823 422 E CB -0.518 29.335 29.700 0.256 0.000 0.766 422 E HN 0.435 nan 8.360 nan 0.000 0.468 423 L N 1.579 122.982 121.223 0.301 0.000 2.046 423 L HA -0.111 4.187 4.340 -0.070 0.000 0.208 423 L C 2.810 179.864 176.870 0.308 0.000 1.077 423 L CA 1.815 56.832 54.840 0.294 0.000 0.747 423 L CB -0.356 41.812 42.059 0.181 0.000 0.896 423 L HN 0.098 nan 8.230 nan 0.000 0.432 424 R N -0.559 120.091 120.500 0.249 0.000 2.096 424 R HA -0.177 4.121 4.340 -0.070 0.000 0.235 424 R C 2.089 178.513 176.300 0.206 0.000 1.127 424 R CA 1.342 57.587 56.100 0.242 0.000 0.968 424 R CB -0.342 30.064 30.300 0.177 0.000 0.861 424 R HN 0.503 nan 8.270 nan 0.000 0.440 425 A N 0.125 123.040 122.820 0.159 0.000 1.898 425 A HA -0.166 4.112 4.320 -0.070 0.000 0.216 425 A C 1.844 179.464 177.584 0.060 0.000 1.181 425 A CA 1.162 53.231 52.037 0.053 0.000 0.620 425 A CB -0.965 18.017 19.000 -0.030 0.000 0.819 425 A HN 0.577 nan 8.150 nan 0.000 0.442 426 W N -1.208 120.139 121.300 0.078 0.000 2.358 426 W HA -0.169 4.453 4.660 -0.063 0.000 0.303 426 W C 2.451 179.041 176.519 0.118 0.000 1.208 426 W CA 1.511 58.900 57.345 0.072 0.000 1.274 426 W CB -0.349 29.150 29.460 0.065 0.000 1.138 426 W HN 0.561 nan 8.180 nan 0.000 0.515 427 H N 0.624 119.844 119.070 0.251 0.000 2.319 427 H HA -0.097 4.418 4.556 -0.068 0.000 0.299 427 H C 2.130 177.504 175.328 0.076 0.000 1.092 427 H CA 1.918 58.041 56.048 0.125 0.000 1.302 427 H CB -0.187 29.617 29.762 0.071 0.000 1.373 427 H HN 0.068 nan 8.280 nan 0.000 0.497 428 R N -0.335 120.241 120.500 0.127 0.000 2.092 428 R HA -0.012 4.286 4.340 -0.070 0.000 0.231 428 R C 2.525 178.843 176.300 0.029 0.000 1.119 428 R CA 0.958 57.064 56.100 0.010 0.000 0.970 428 R CB -0.200 30.095 30.300 -0.007 0.000 0.864 428 R HN 0.323 nan 8.270 nan 0.000 0.440 429 A N 1.202 124.046 122.820 0.040 0.000 1.898 429 A HA -0.089 4.189 4.320 -0.070 0.000 0.216 429 A C 2.170 179.793 177.584 0.065 0.000 1.181 429 A CA 0.971 53.009 52.037 0.001 0.000 0.620 429 A CB -0.445 18.495 19.000 -0.100 0.000 0.819 429 A HN 0.146 nan 8.150 nan 0.000 0.442 430 L N -1.046 120.269 121.223 0.153 0.000 2.046 430 L HA -0.186 4.112 4.340 -0.070 0.000 0.208 430 L C 2.852 179.790 176.870 0.113 0.000 1.077 430 L CA 1.453 56.392 54.840 0.166 0.000 0.747 430 L CB -0.445 41.751 42.059 0.227 0.000 0.896 430 L HN 0.339 nan 8.230 nan 0.000 0.432 431 R N -0.724 119.840 120.500 0.107 0.000 2.096 431 R HA -0.166 4.132 4.340 -0.070 0.000 0.240 431 R C 2.297 178.617 176.300 0.033 0.000 1.139 431 R CA 2.064 58.195 56.100 0.051 0.000 0.952 431 R CB -0.652 29.642 30.300 -0.010 0.000 0.854 431 R HN 0.340 nan 8.270 nan 0.000 0.436 432 T N 0.394 114.964 114.554 0.028 0.000 2.708 432 T HA -0.111 4.197 4.350 -0.070 0.000 0.266 432 T C 1.931 176.652 174.700 0.035 0.000 1.037 432 T CA 1.402 63.515 62.100 0.023 0.000 1.146 432 T CB -0.154 68.719 68.868 0.009 0.000 0.865 432 T HN 0.004 nan 8.240 nan 0.000 0.435 433 V N 1.114 121.051 119.914 0.039 0.000 2.307 433 V HA -0.092 3.986 4.120 -0.070 0.000 0.245 433 V C 2.384 178.507 176.094 0.049 0.000 1.045 433 V CA 1.355 63.682 62.300 0.044 0.000 1.024 433 V CB -0.546 31.304 31.823 0.045 0.000 0.651 433 V HN 0.459 nan 8.190 nan 0.000 0.449 434 I N -0.173 120.426 120.570 0.048 0.000 2.163 434 I HA -0.234 3.894 4.170 -0.070 0.000 0.243 434 I C 2.725 178.859 176.117 0.028 0.000 1.085 434 I CA 1.768 63.090 61.300 0.038 0.000 1.347 434 I CB -0.438 37.583 38.000 0.034 0.000 1.044 434 I HN 0.346 nan 8.210 nan 0.000 0.408 435 E N 1.315 121.530 120.200 0.025 0.000 2.110 435 E HA -0.262 4.046 4.350 -0.070 0.000 0.193 435 E C 2.281 178.896 176.600 0.026 0.000 0.988 435 E CA 1.269 57.678 56.400 0.015 0.000 0.804 435 E CB -0.107 29.600 29.700 0.011 0.000 0.745 435 E HN 0.348 nan 8.360 nan 0.000 0.458 436 R N 0.192 120.726 120.500 0.057 0.000 2.091 436 R HA -0.100 4.198 4.340 -0.070 0.000 0.238 436 R C 2.648 179.013 176.300 0.108 0.000 1.136 436 R CA 1.234 57.400 56.100 0.110 0.000 0.959 436 R CB -0.268 30.108 30.300 0.125 0.000 0.856 436 R HN 0.197 nan 8.270 nan 0.000 0.437 437 L N 0.183 121.450 121.223 0.073 0.000 2.353 437 L HA -0.134 4.164 4.340 -0.070 0.000 0.220 437 L C 2.149 179.028 176.870 0.015 0.000 1.133 437 L CA 0.493 55.368 54.840 0.060 0.000 0.798 437 L CB -0.143 41.944 42.059 0.048 0.000 0.922 437 L HN 0.095 nan 8.230 nan 0.000 0.445 438 V N 0.406 120.312 119.914 -0.014 0.000 2.453 438 V HA -0.192 3.886 4.120 -0.070 0.000 0.247 438 V C 2.536 178.551 176.094 -0.132 0.000 1.048 438 V CA 1.963 64.229 62.300 -0.057 0.000 1.049 438 V CB -0.554 31.238 31.823 -0.051 0.000 0.672 438 V HN 0.608 nan 8.190 nan 0.000 0.457 439 R N -1.881 118.500 120.500 -0.199 0.000 2.254 439 R HA 0.089 4.387 4.340 -0.070 0.000 0.193 439 R C 0.433 176.282 176.300 -0.750 0.000 0.929 439 R CA 0.045 55.848 56.100 -0.495 0.000 1.038 439 R CB 0.142 30.096 30.300 -0.577 0.000 1.009 439 R HN 0.497 nan 8.270 nan 0.000 0.512 440 W N 0.000 121.302 121.300 0.003 0.000 2.388 440 W HA 0.000 4.617 4.660 -0.071 0.000 0.303 440 W CA 0.000 57.348 57.345 0.004 0.000 1.226 440 W CB 0.000 29.462 29.460 0.004 0.000 1.126 440 W HN 0.000 nan 8.180 nan 0.000 0.535