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 3lax_1_A DATA FIRST_RESID 324 DATA SEQUENCE SNADDXIILK GVNIFPIQIE TILLQFKELG SDYLITLETA ESNDEXTVEV DATA SEQUENCE ELSQLFTDDY GRLQALTREI TRQLKDEILV TPRVKLVPKG ALPKSXXXAV DATA SEQUENCE RVKDLRKTF 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 324 S HA 0.000 nan 4.470 nan 0.000 0.327 324 S C 0.000 174.616 174.600 0.026 0.000 1.055 324 S CA 0.000 58.210 58.200 0.016 0.000 1.107 324 S CB 0.000 63.204 63.200 0.007 0.000 0.593 325 N N 0.824 119.532 118.700 0.014 0.000 2.571 325 N HA 0.126 4.866 4.740 0.000 0.000 0.189 325 N C 1.427 176.964 175.510 0.046 0.000 1.154 325 N CA 0.855 53.919 53.050 0.022 0.000 0.907 325 N CB -0.669 37.821 38.487 0.005 0.000 0.977 325 N HN 0.903 nan 8.380 nan 0.000 0.449 326 A N 1.017 123.879 122.820 0.069 0.000 2.019 326 A HA -0.169 4.151 4.320 0.000 0.000 0.219 326 A C 1.419 179.080 177.584 0.128 0.000 1.164 326 A CA 1.470 53.580 52.037 0.122 0.000 0.644 326 A CB -0.547 18.564 19.000 0.186 0.000 0.805 326 A HN 0.566 nan 8.150 nan 0.000 0.449 327 D N -0.249 120.215 120.400 0.108 0.000 2.355 327 D HA 0.005 4.645 4.640 0.000 0.000 0.218 327 D C 0.111 176.501 176.300 0.150 0.000 1.004 327 D CA 0.230 54.309 54.000 0.132 0.000 0.880 327 D CB -0.137 40.719 40.800 0.093 0.000 0.911 327 D HN 0.335 nan 8.370 nan 0.000 0.528 331 I N 3.759 124.271 120.570 -0.096 0.000 2.466 331 I HA 0.658 4.828 4.170 0.000 0.000 0.289 331 I C -1.980 174.107 176.117 -0.050 0.000 1.026 331 I CA -0.780 60.474 61.300 -0.077 0.000 1.078 331 I CB 1.819 39.782 38.000 -0.062 0.000 1.249 331 I HN 0.656 nan 8.210 nan 0.000 0.429 332 L N 8.954 130.152 121.223 -0.042 0.000 2.406 332 L HA 0.438 4.778 4.340 0.000 0.000 0.272 332 L C 0.117 176.976 176.870 -0.017 0.000 0.980 332 L CA -0.343 54.480 54.840 -0.027 0.000 0.831 332 L CB 1.132 43.175 42.059 -0.026 0.000 1.253 332 L HN 0.651 nan 8.230 nan 0.000 0.406 333 K N 3.688 124.083 120.400 -0.009 0.000 3.356 333 K HA -0.247 4.073 4.320 0.000 0.000 0.270 333 K C 0.748 177.347 176.600 -0.003 0.000 0.901 333 K CA 0.891 57.178 56.287 -0.001 0.000 0.688 333 K CB -2.563 29.938 32.500 0.001 0.000 1.460 333 K HN 1.524 nan 8.250 nan 0.000 0.458 334 G N -1.470 107.327 108.800 -0.005 0.000 2.205 334 G HA2 -0.312 3.648 3.960 0.000 0.000 0.261 334 G HA3 -0.312 3.648 3.960 0.000 0.000 0.261 334 G C 0.162 175.054 174.900 -0.012 0.000 0.980 334 G CA 0.061 45.158 45.100 -0.006 0.000 0.632 334 G HN 0.497 nan 8.290 nan 0.000 0.533 335 V N 2.019 121.923 119.914 -0.018 0.000 2.370 335 V HA 0.319 4.439 4.120 0.000 0.000 0.279 335 V C 0.472 176.538 176.094 -0.047 0.000 1.029 335 V CA -0.896 61.392 62.300 -0.021 0.000 0.870 335 V CB 1.350 33.165 31.823 -0.012 0.000 0.984 335 V HN 0.369 nan 8.190 nan 0.000 0.451 336 N N 4.916 123.580 118.700 -0.059 0.000 2.497 336 N HA 0.468 5.208 4.740 0.000 0.000 0.271 336 N C -0.691 174.730 175.510 -0.148 0.000 1.142 336 N CA -0.142 52.828 53.050 -0.134 0.000 0.965 336 N CB 1.748 40.151 38.487 -0.139 0.000 1.077 336 N HN 0.662 nan 8.380 nan 0.000 0.462 337 I N 1.808 122.238 120.570 -0.233 0.000 2.619 337 I HA 0.395 4.565 4.170 0.000 0.000 0.292 337 I C -1.457 174.493 176.117 -0.278 0.000 1.100 337 I CA -0.862 60.348 61.300 -0.151 0.000 1.043 337 I CB 1.224 39.191 38.000 -0.054 0.000 1.239 337 I HN 0.279 nan 8.210 nan 0.000 0.420 338 F N 8.372 128.328 119.950 0.009 0.000 2.371 338 F HA 0.457 4.985 4.527 0.001 0.000 0.363 338 F C -1.737 174.073 175.800 0.016 0.000 1.122 338 F CA -1.741 56.267 58.000 0.013 0.000 1.129 338 F CB 1.013 40.019 39.000 0.010 0.000 1.173 338 F HN 0.374 nan 8.300 nan 0.000 0.489 339 P HA -0.212 nan 4.420 nan 0.000 0.219 339 P C 2.057 179.429 177.300 0.120 0.000 1.146 339 P CA 1.023 64.198 63.100 0.125 0.000 0.808 339 P CB 0.312 32.097 31.700 0.140 0.000 0.779 340 I N -0.098 120.562 120.570 0.149 0.000 2.361 340 I HA -0.227 3.943 4.170 0.000 0.000 0.251 340 I C 1.636 177.776 176.117 0.039 0.000 1.133 340 I CA 1.836 63.192 61.300 0.093 0.000 1.413 340 I CB -0.618 37.433 38.000 0.084 0.000 1.073 340 I HN 0.047 nan 8.210 nan 0.000 0.424 341 Q N 0.270 120.108 119.800 0.064 0.000 2.224 341 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 341 Q C 2.250 178.242 176.000 -0.013 0.000 0.970 341 Q CA 1.232 57.053 55.803 0.030 0.000 0.865 341 Q CB 0.000 28.776 28.738 0.063 0.000 0.922 341 Q HN 0.563 nan 8.270 nan 0.000 0.445 342 I N 0.627 121.173 120.570 -0.039 0.000 2.202 342 I HA -0.244 3.926 4.170 0.000 0.000 0.242 342 I C 2.529 178.500 176.117 -0.244 0.000 1.091 342 I CA 1.029 62.258 61.300 -0.118 0.000 1.368 342 I CB -0.246 37.681 38.000 -0.121 0.000 1.058 342 I HN 0.247 nan 8.210 nan 0.000 0.410 343 E N 0.724 120.726 120.200 -0.330 0.000 2.070 343 E HA -0.256 4.094 4.350 0.000 0.000 0.197 343 E C 2.054 178.557 176.600 -0.163 0.000 1.004 343 E CA 2.217 58.373 56.400 -0.408 0.000 0.805 343 E CB 0.014 29.609 29.700 -0.175 0.000 0.744 343 E HN 0.392 nan 8.360 nan 0.000 0.451 344 T N 1.512 116.020 114.554 -0.077 0.000 2.720 344 T HA -0.152 4.198 4.350 0.000 0.000 0.268 344 T C 1.841 176.532 174.700 -0.016 0.000 1.037 344 T CA 1.239 63.320 62.100 -0.031 0.000 1.144 344 T CB -0.097 68.759 68.868 -0.020 0.000 0.864 344 T HN 0.168 nan 8.240 nan 0.000 0.444 345 I N 1.145 121.710 120.570 -0.009 0.000 2.179 345 I HA -0.084 4.086 4.170 0.000 0.000 0.242 345 I C 2.379 178.594 176.117 0.162 0.000 1.088 345 I CA 1.310 62.645 61.300 0.058 0.000 1.357 345 I CB -1.309 36.729 38.000 0.064 0.000 1.051 345 I HN 0.284 nan 8.210 nan 0.000 0.409 346 L N -0.084 121.176 121.223 0.063 0.000 2.083 346 L HA -0.210 4.130 4.340 0.000 0.000 0.209 346 L C 2.590 179.562 176.870 0.170 0.000 1.083 346 L CA 1.067 55.963 54.840 0.094 0.000 0.752 346 L CB -0.581 41.405 42.059 -0.121 0.000 0.899 346 L HN 0.213 nan 8.230 nan 0.000 0.433 347 L N -0.399 120.867 121.223 0.071 0.000 2.265 347 L HA -0.195 4.145 4.340 0.000 0.000 0.215 347 L C 2.578 179.486 176.870 0.064 0.000 1.117 347 L CA 0.710 55.589 54.840 0.065 0.000 0.782 347 L CB -0.297 41.781 42.059 0.030 0.000 0.914 347 L HN 0.398 nan 8.230 nan 0.000 0.441 348 Q N -0.650 119.172 119.800 0.036 0.000 2.435 348 Q HA 0.012 4.352 4.340 0.000 0.000 0.207 348 Q C 0.074 175.982 176.000 -0.154 0.000 0.956 348 Q CA 0.545 56.292 55.803 -0.092 0.000 0.917 348 Q CB -0.163 28.458 28.738 -0.195 0.000 0.997 348 Q HN 0.314 nan 8.270 nan 0.000 0.497 349 F N 1.730 121.670 119.950 -0.018 0.000 2.444 349 F HA 0.128 4.655 4.527 0.000 0.000 0.360 349 F C 1.653 177.456 175.800 0.004 0.000 1.106 349 F CA -0.352 57.641 58.000 -0.012 0.000 1.170 349 F CB 0.804 39.785 39.000 -0.032 0.000 1.113 349 F HN -0.092 nan 8.300 nan 0.000 0.521 350 K N 2.083 122.571 120.400 0.147 0.000 2.209 350 K HA -0.191 4.129 4.320 0.000 0.000 0.204 350 K C 1.022 177.715 176.600 0.156 0.000 1.048 350 K CA 1.749 58.108 56.287 0.120 0.000 0.940 350 K CB 0.127 32.681 32.500 0.089 0.000 0.729 350 K HN 0.622 nan 8.250 nan 0.000 0.451 351 E N 0.464 120.784 120.200 0.199 0.000 2.418 351 E HA 0.046 4.396 4.350 0.000 0.000 0.197 351 E C -0.112 176.520 176.600 0.053 0.000 1.026 351 E CA 0.400 56.906 56.400 0.176 0.000 0.862 351 E CB 0.109 29.881 29.700 0.119 0.000 0.799 351 E HN 0.271 nan 8.360 nan 0.000 0.518 352 L N -0.216 121.049 121.223 0.070 0.000 2.330 352 L HA 0.517 4.857 4.340 0.000 0.000 0.271 352 L C 0.890 177.794 176.870 0.056 0.000 1.013 352 L CA -1.184 53.667 54.840 0.019 0.000 0.816 352 L CB 1.539 43.598 42.059 -0.000 0.000 1.287 352 L HN 0.017 nan 8.230 nan 0.000 0.435 353 G N -0.322 108.505 108.800 0.044 0.000 2.588 353 G HA2 0.251 4.211 3.960 0.000 0.000 0.281 353 G HA3 0.251 4.211 3.960 0.000 0.000 0.281 353 G C 0.791 175.738 174.900 0.078 0.000 1.236 353 G CA 0.162 45.297 45.100 0.059 0.000 0.969 353 G HN 0.717 nan 8.290 nan 0.000 0.504 354 S N -1.276 114.475 115.700 0.086 0.000 2.558 354 S HA 0.083 4.553 4.470 0.000 0.000 0.217 354 S C 0.226 174.935 174.600 0.183 0.000 0.975 354 S CA 0.043 58.316 58.200 0.122 0.000 0.912 354 S CB 0.109 63.366 63.200 0.096 0.000 0.776 354 S HN 0.441 nan 8.310 nan 0.000 0.526 355 D N 1.795 122.269 120.400 0.123 0.000 2.225 355 D HA 0.442 5.082 4.640 0.000 0.000 0.248 355 D C -0.606 175.777 176.300 0.137 0.000 1.096 355 D CA -0.106 53.941 54.000 0.079 0.000 0.863 355 D CB 1.179 41.982 40.800 0.006 0.000 1.156 355 D HN 0.595 nan 8.370 nan 0.000 0.450 356 Y N -0.193 120.103 120.300 -0.007 0.000 2.625 356 Y HA 0.682 5.231 4.550 -0.000 0.000 0.338 356 Y C -1.914 173.979 175.900 -0.012 0.000 1.123 356 Y CA -1.466 56.626 58.100 -0.015 0.000 1.046 356 Y CB 1.399 39.850 38.460 -0.014 0.000 1.299 356 Y HN 0.178 nan 8.280 nan 0.000 0.464 357 L N 2.870 124.117 121.223 0.040 0.000 2.470 357 L HA 0.623 4.963 4.340 0.000 0.000 0.268 357 L C -1.845 175.072 176.870 0.079 0.000 0.964 357 L CA -0.814 54.004 54.840 -0.038 0.000 0.839 357 L CB 1.778 43.804 42.059 -0.054 0.000 1.276 357 L HN 0.750 nan 8.230 nan 0.000 0.403 358 I N 4.277 124.901 120.570 0.089 0.000 2.304 358 I HA 0.386 4.557 4.170 0.000 0.000 0.291 358 I C -0.218 175.915 176.117 0.028 0.000 1.018 358 I CA -0.135 61.216 61.300 0.084 0.000 1.260 358 I CB 1.524 39.592 38.000 0.114 0.000 1.390 358 I HN 0.568 nan 8.210 nan 0.000 0.475 359 T N 7.549 122.112 114.554 0.014 0.000 2.779 359 T HA 0.566 4.916 4.350 0.000 0.000 0.280 359 T C -0.204 174.491 174.700 -0.009 0.000 0.987 359 T CA -0.483 61.615 62.100 -0.004 0.000 0.966 359 T CB 0.945 69.808 68.868 -0.009 0.000 0.933 359 T HN 0.271 nan 8.240 nan 0.000 0.442 360 L N 4.435 125.647 121.223 -0.018 0.000 2.296 360 L HA 0.646 4.986 4.340 0.000 0.000 0.286 360 L C 0.390 177.240 176.870 -0.034 0.000 1.023 360 L CA -0.686 54.139 54.840 -0.025 0.000 0.812 360 L CB 1.040 43.081 42.059 -0.030 0.000 1.223 360 L HN 0.724 nan 8.230 nan 0.000 0.421 361 E N 1.229 121.409 120.200 -0.033 0.000 2.449 361 E HA 0.491 4.841 4.350 0.000 0.000 0.278 361 E C -1.401 175.175 176.600 -0.040 0.000 0.992 361 E CA -0.957 55.419 56.400 -0.040 0.000 0.807 361 E CB 1.877 31.558 29.700 -0.032 0.000 1.350 361 E HN 0.251 nan 8.360 nan 0.000 0.462 362 T N 0.835 115.361 114.554 -0.047 0.000 2.781 362 T HA 0.519 4.869 4.350 0.000 0.000 0.305 362 T C -0.502 174.186 174.700 -0.020 0.000 1.001 362 T CA -0.487 61.591 62.100 -0.036 0.000 0.950 362 T CB 0.806 69.641 68.868 -0.055 0.000 0.955 362 T HN 0.548 nan 8.240 nan 0.000 0.471 363 A N 4.156 126.969 122.820 -0.011 0.000 2.294 363 A HA 0.620 4.940 4.320 0.000 0.000 0.316 363 A C 0.778 178.363 177.584 0.002 0.000 1.359 363 A CA -0.516 51.518 52.037 -0.005 0.000 0.956 363 A CB -0.248 18.749 19.000 -0.005 0.000 1.155 363 A HN 1.002 nan 8.150 nan 0.000 0.544 364 E N 0.897 121.100 120.200 0.005 0.000 3.302 364 E HA -0.378 3.972 4.350 0.000 0.000 0.430 364 E C 1.671 178.283 176.600 0.020 0.000 1.543 364 E CA 2.313 58.720 56.400 0.012 0.000 1.197 364 E CB -1.438 28.268 29.700 0.010 0.000 1.429 364 E HN 1.053 nan 8.360 nan 0.000 0.455 365 S N 1.592 117.304 115.700 0.020 0.000 2.427 365 S HA -0.013 4.457 4.470 0.000 0.000 0.224 365 S C 0.757 175.375 174.600 0.030 0.000 1.047 365 S CA 0.712 58.929 58.200 0.029 0.000 0.953 365 S CB -0.516 62.698 63.200 0.023 0.000 0.824 365 S HN 0.553 nan 8.310 nan 0.000 0.502 366 N N 0.375 119.086 118.700 0.018 0.000 2.563 366 N HA 0.445 5.185 4.740 0.000 0.000 0.288 366 N C -1.835 173.678 175.510 0.004 0.000 1.246 366 N CA -0.891 52.168 53.050 0.015 0.000 0.946 366 N CB 0.951 39.445 38.487 0.011 0.000 1.213 366 N HN -0.127 nan 8.380 nan 0.000 0.578 367 D N -0.153 120.247 120.400 0.000 0.000 2.175 367 D HA 0.350 4.990 4.640 0.000 0.000 0.248 367 D C -0.485 175.809 176.300 -0.010 0.000 1.047 367 D CA 0.040 54.034 54.000 -0.011 0.000 0.883 367 D CB 1.543 42.334 40.800 -0.015 0.000 1.180 367 D HN 0.459 nan 8.370 nan 0.000 0.438 371 V N 3.071 122.989 119.914 0.006 0.000 2.326 371 V HA 0.391 4.511 4.120 0.000 0.000 0.281 371 V C 0.088 176.191 176.094 0.014 0.000 1.015 371 V CA -0.654 61.660 62.300 0.024 0.000 0.823 371 V CB 1.272 33.096 31.823 0.003 0.000 1.009 371 V HN 0.814 nan 8.190 nan 0.000 0.436 372 E N 3.272 123.492 120.200 0.035 0.000 2.249 372 E HA 0.647 4.997 4.350 0.000 0.000 0.280 372 E C -1.094 175.536 176.600 0.049 0.000 1.016 372 E CA -0.408 56.004 56.400 0.020 0.000 0.830 372 E CB 2.203 31.911 29.700 0.013 0.000 1.081 372 E HN 0.481 nan 8.360 nan 0.000 0.395 373 V N 2.628 122.549 119.914 0.012 0.000 2.686 373 V HA 0.170 4.290 4.120 0.000 0.000 0.306 373 V C -0.298 175.791 176.094 -0.009 0.000 1.065 373 V CA -1.021 61.295 62.300 0.026 0.000 0.894 373 V CB 1.891 33.697 31.823 -0.028 0.000 1.004 373 V HN 0.647 nan 8.190 nan 0.000 0.424 374 E N 3.213 123.422 120.200 0.014 0.000 2.373 374 E HA 0.367 4.717 4.350 0.000 0.000 0.267 374 E C -0.700 175.888 176.600 -0.019 0.000 1.032 374 E CA -0.308 56.093 56.400 0.001 0.000 0.889 374 E CB 1.168 30.879 29.700 0.019 0.000 0.984 374 E HN 0.444 nan 8.360 nan 0.000 0.425 375 L N 1.852 123.057 121.223 -0.030 0.000 2.452 375 L HA 0.054 4.394 4.340 0.000 0.000 0.267 375 L C 0.881 177.773 176.870 0.035 0.000 1.188 375 L CA -0.054 54.763 54.840 -0.039 0.000 0.821 375 L CB 0.828 42.871 42.059 -0.027 0.000 1.102 375 L HN 0.472 nan 8.230 nan 0.000 0.470 376 S N 1.153 116.894 115.700 0.068 0.000 2.572 376 S HA -0.009 4.461 4.470 0.000 0.000 0.279 376 S C 1.065 175.739 174.600 0.122 0.000 1.341 376 S CA -0.676 57.583 58.200 0.099 0.000 1.043 376 S CB 0.879 64.152 63.200 0.122 0.000 0.887 376 S HN 0.700 nan 8.310 nan 0.000 0.516 377 Q N 4.016 123.870 119.800 0.090 0.000 2.364 377 Q HA -0.080 4.260 4.340 0.000 0.000 0.209 377 Q C 1.486 177.538 176.000 0.088 0.000 0.977 377 Q CA 1.272 57.124 55.803 0.081 0.000 0.885 377 Q CB -0.462 28.308 28.738 0.055 0.000 0.941 377 Q HN 0.830 nan 8.270 nan 0.000 0.464 378 L N -0.376 120.907 121.223 0.101 0.000 2.478 378 L HA 0.174 4.514 4.340 0.000 0.000 0.223 378 L C 0.682 177.615 176.870 0.105 0.000 1.140 378 L CA -0.062 54.829 54.840 0.086 0.000 0.842 378 L CB -0.185 41.922 42.059 0.080 0.000 0.953 378 L HN 0.055 nan 8.230 nan 0.000 0.452 379 F N 1.653 121.619 119.950 0.028 0.000 2.413 379 F HA 0.136 4.663 4.527 -0.000 0.000 0.359 379 F C 0.947 176.764 175.800 0.027 0.000 1.122 379 F CA -0.289 57.728 58.000 0.029 0.000 1.160 379 F CB 0.737 39.756 39.000 0.031 0.000 1.146 379 F HN -0.122 nan 8.300 nan 0.000 0.514 380 T N 0.440 114.740 114.554 -0.424 0.000 3.393 380 T HA 0.256 4.606 4.350 0.000 0.000 0.298 380 T C -0.238 174.218 174.700 -0.407 0.000 1.004 380 T CA -0.652 61.291 62.100 -0.262 0.000 0.956 380 T CB -0.461 68.342 68.868 -0.109 0.000 1.182 380 T HN 0.288 nan 8.240 nan 0.000 0.497 381 D N 3.091 122.940 120.400 -0.918 0.000 2.377 381 D HA 0.336 4.976 4.640 0.000 0.000 0.245 381 D C 0.316 176.506 176.300 -0.183 0.000 1.196 381 D CA -0.199 53.468 54.000 -0.556 0.000 0.962 381 D CB 0.737 41.145 40.800 -0.652 0.000 1.127 381 D HN 0.604 nan 8.370 nan 0.000 0.471 382 D N -1.271 119.102 120.400 -0.046 0.000 2.363 382 D HA -0.103 4.537 4.640 0.000 0.000 0.240 382 D C 0.923 177.335 176.300 0.186 0.000 1.236 382 D CA -0.281 53.764 54.000 0.074 0.000 0.927 382 D CB 0.302 41.136 40.800 0.056 0.000 1.150 382 D HN 0.292 nan 8.370 nan 0.000 0.458 383 Y N 0.321 120.661 120.300 0.067 0.000 2.333 383 Y HA 0.011 4.561 4.550 0.000 0.000 0.290 383 Y C 2.291 178.235 175.900 0.073 0.000 1.144 383 Y CA 1.832 59.980 58.100 0.078 0.000 1.228 383 Y CB -0.571 37.919 38.460 0.049 0.000 0.985 383 Y HN 0.544 nan 8.280 nan 0.000 0.542 384 G N 0.314 109.129 108.800 0.024 0.000 2.446 384 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 384 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 384 G C 1.832 176.704 174.900 -0.048 0.000 1.168 384 G CA 0.681 45.747 45.100 -0.056 0.000 0.771 384 G HN 0.208 nan 8.290 nan 0.000 0.551 385 R N -0.056 120.470 120.500 0.043 0.000 2.092 385 R HA 0.094 4.434 4.340 0.000 0.000 0.231 385 R C 2.401 178.792 176.300 0.152 0.000 1.119 385 R CA 0.330 56.500 56.100 0.117 0.000 0.970 385 R CB -1.190 29.211 30.300 0.169 0.000 0.864 385 R HN 0.361 nan 8.270 nan 0.000 0.440 386 L N 1.645 122.972 121.223 0.173 0.000 2.046 386 L HA -0.200 4.140 4.340 0.000 0.000 0.208 386 L C 1.939 178.717 176.870 -0.154 0.000 1.077 386 L CA 1.849 56.716 54.840 0.045 0.000 0.747 386 L CB -0.600 41.549 42.059 0.150 0.000 0.896 386 L HN 0.248 nan 8.230 nan 0.000 0.432 387 Q N -0.551 119.068 119.800 -0.303 0.000 2.084 387 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 387 Q C 2.262 178.166 176.000 -0.161 0.000 0.978 387 Q CA 1.845 57.461 55.803 -0.312 0.000 0.844 387 Q CB -0.164 28.324 28.738 -0.417 0.000 0.898 387 Q HN 0.673 nan 8.270 nan 0.000 0.426 388 A N 0.840 123.598 122.820 -0.103 0.000 1.902 388 A HA -0.187 4.133 4.320 0.000 0.000 0.217 388 A C 2.037 179.597 177.584 -0.040 0.000 1.181 388 A CA 1.223 53.232 52.037 -0.047 0.000 0.623 388 A CB -0.639 18.358 19.000 -0.006 0.000 0.818 388 A HN 0.361 nan 8.150 nan 0.000 0.443 389 L N -0.165 121.026 121.223 -0.054 0.000 2.017 389 L HA -0.120 4.220 4.340 0.000 0.000 0.208 389 L C 2.416 179.173 176.870 -0.189 0.000 1.073 389 L CA 2.887 57.664 54.840 -0.105 0.000 0.745 389 L CB -1.197 40.756 42.059 -0.176 0.000 0.894 389 L HN 0.361 nan 8.230 nan 0.000 0.432 390 T N -0.111 114.335 114.554 -0.181 0.000 2.720 390 T HA -0.232 4.119 4.350 0.000 0.000 0.268 390 T C 1.984 176.606 174.700 -0.129 0.000 1.037 390 T CA 1.695 63.692 62.100 -0.172 0.000 1.144 390 T CB -0.309 68.477 68.868 -0.137 0.000 0.864 390 T HN 0.387 nan 8.240 nan 0.000 0.444 391 R N 0.914 121.357 120.500 -0.094 0.000 2.073 391 R HA -0.154 4.186 4.340 0.000 0.000 0.234 391 R C 2.409 178.687 176.300 -0.037 0.000 1.134 391 R CA 1.901 57.967 56.100 -0.057 0.000 0.952 391 R CB -0.221 30.053 30.300 -0.044 0.000 0.850 391 R HN 0.289 nan 8.270 nan 0.000 0.433 392 E N 0.758 120.946 120.200 -0.021 0.000 2.072 392 E HA -0.135 4.215 4.350 0.000 0.000 0.191 392 E C 1.908 178.535 176.600 0.045 0.000 0.985 392 E CA 1.510 57.940 56.400 0.050 0.000 0.801 392 E CB -0.227 29.558 29.700 0.143 0.000 0.750 392 E HN 0.492 nan 8.360 nan 0.000 0.452 393 I N 0.175 120.671 120.570 -0.124 0.000 2.179 393 I HA -0.277 3.893 4.170 0.000 0.000 0.242 393 I C 2.221 178.289 176.117 -0.083 0.000 1.088 393 I CA 1.620 62.794 61.300 -0.210 0.000 1.357 393 I CB -0.522 37.208 38.000 -0.451 0.000 1.051 393 I HN 0.138 nan 8.210 nan 0.000 0.409 394 T N 0.340 114.847 114.554 -0.079 0.000 2.684 394 T HA -0.241 4.109 4.350 0.000 0.000 0.267 394 T C 2.016 176.706 174.700 -0.016 0.000 1.036 394 T CA 1.485 63.557 62.100 -0.047 0.000 1.148 394 T CB -0.327 68.514 68.868 -0.045 0.000 0.863 394 T HN 0.324 nan 8.240 nan 0.000 0.436 395 R N 0.843 121.341 120.500 -0.002 0.000 2.073 395 R HA -0.106 4.234 4.340 0.000 0.000 0.234 395 R C 2.499 178.814 176.300 0.025 0.000 1.134 395 R CA 1.522 57.630 56.100 0.013 0.000 0.952 395 R CB -0.191 30.121 30.300 0.020 0.000 0.850 395 R HN 0.486 nan 8.270 nan 0.000 0.433 396 Q N 0.224 120.054 119.800 0.050 0.000 2.084 396 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 396 Q C 2.317 178.340 176.000 0.039 0.000 0.978 396 Q CA 1.520 57.361 55.803 0.063 0.000 0.844 396 Q CB -0.040 28.777 28.738 0.132 0.000 0.898 396 Q HN 0.409 nan 8.270 nan 0.000 0.426 397 L N 0.612 121.849 121.223 0.023 0.000 2.027 397 L HA -0.201 4.139 4.340 0.000 0.000 0.206 397 L C 2.578 179.452 176.870 0.007 0.000 1.074 397 L CA 1.224 56.068 54.840 0.006 0.000 0.745 397 L CB -0.461 41.588 42.059 -0.017 0.000 0.898 397 L HN 0.179 nan 8.230 nan 0.000 0.433 398 K N 0.263 120.666 120.400 0.004 0.000 2.063 398 K HA -0.232 4.088 4.320 0.000 0.000 0.208 398 K C 1.653 178.260 176.600 0.010 0.000 1.048 398 K CA 1.942 58.233 56.287 0.005 0.000 0.928 398 K CB -0.027 32.475 32.500 0.002 0.000 0.713 398 K HN 0.202 nan 8.250 nan 0.000 0.442 399 D N 0.272 120.680 120.400 0.013 0.000 2.182 399 D HA -0.165 4.476 4.640 0.000 0.000 0.201 399 D C 1.809 178.119 176.300 0.016 0.000 0.986 399 D CA 1.194 55.202 54.000 0.014 0.000 0.847 399 D CB 0.066 40.875 40.800 0.015 0.000 0.942 399 D HN 0.363 nan 8.370 nan 0.000 0.467 400 E N 0.397 120.608 120.200 0.019 0.000 2.075 400 E HA 0.003 4.353 4.350 0.000 0.000 0.190 400 E C 2.051 178.669 176.600 0.031 0.000 0.969 400 E CA 0.504 56.918 56.400 0.023 0.000 0.815 400 E CB -0.099 29.614 29.700 0.022 0.000 0.776 400 E HN 0.414 nan 8.360 nan 0.000 0.457 401 I N -2.160 118.426 120.570 0.026 0.000 3.603 401 I HA 0.232 4.402 4.170 0.000 0.000 0.297 401 I C 0.399 176.529 176.117 0.021 0.000 1.269 401 I CA 0.250 61.568 61.300 0.030 0.000 1.361 401 I CB 0.197 38.211 38.000 0.023 0.000 1.063 401 I HN 0.069 nan 8.210 nan 0.000 0.448 402 L N 0.133 121.365 121.223 0.016 0.000 4.613 402 L HA -0.141 4.199 4.340 0.000 0.000 0.409 402 L C -0.501 176.373 176.870 0.007 0.000 1.100 402 L CA -0.244 54.604 54.840 0.012 0.000 1.029 402 L CB -2.205 39.863 42.059 0.016 0.000 2.137 402 L HN 0.251 nan 8.230 nan 0.000 0.713 403 V N -1.292 118.625 119.914 0.004 0.000 3.007 403 V HA 0.465 4.585 4.120 0.000 0.000 0.311 403 V C 0.430 176.523 176.094 -0.002 0.000 1.120 403 V CA -0.438 61.862 62.300 0.000 0.000 0.980 403 V CB 2.164 33.985 31.823 -0.003 0.000 1.033 403 V HN 0.081 nan 8.190 nan 0.000 0.429 404 T N 5.499 120.051 114.554 -0.003 0.000 2.728 404 T HA 0.425 4.775 4.350 0.000 0.000 0.296 404 T C -2.249 172.445 174.700 -0.009 0.000 0.940 404 T CA -0.598 61.499 62.100 -0.006 0.000 1.013 404 T CB 0.942 69.806 68.868 -0.006 0.000 0.912 404 T HN 0.550 nan 8.240 nan 0.000 0.484 405 P HA 0.441 nan 4.420 nan 0.000 0.282 405 P C -0.593 176.697 177.300 -0.017 0.000 1.259 405 P CA -0.989 62.103 63.100 -0.014 0.000 0.826 405 P CB 0.913 32.603 31.700 -0.016 0.000 1.064 406 R N 1.422 121.913 120.500 -0.015 0.000 2.210 406 R HA 0.348 4.688 4.340 0.000 0.000 0.338 406 R C -1.084 175.202 176.300 -0.024 0.000 1.062 406 R CA -0.370 55.719 56.100 -0.017 0.000 0.902 406 R CB -0.779 29.514 30.300 -0.011 0.000 1.050 406 R HN 0.199 nan 8.270 nan 0.000 0.461 407 V N 5.808 125.700 119.914 -0.037 0.000 2.407 407 V HA 0.368 4.488 4.120 0.000 0.000 0.278 407 V C 0.178 176.242 176.094 -0.050 0.000 1.037 407 V CA -0.480 61.787 62.300 -0.054 0.000 0.900 407 V CB 1.308 33.078 31.823 -0.088 0.000 0.983 407 V HN 0.645 nan 8.190 nan 0.000 0.459 408 K N 5.500 125.874 120.400 -0.044 0.000 2.502 408 K HA 0.549 4.870 4.320 0.000 0.000 0.254 408 K C -1.273 175.298 176.600 -0.048 0.000 0.947 408 K CA -0.652 55.615 56.287 -0.034 0.000 0.834 408 K CB 1.366 33.857 32.500 -0.014 0.000 1.112 408 K HN 0.598 nan 8.250 nan 0.000 0.427 409 L N 5.080 126.265 121.223 -0.063 0.000 2.305 409 L HA 0.402 4.742 4.340 0.000 0.000 0.281 409 L C 0.188 177.034 176.870 -0.041 0.000 1.085 409 L CA -0.908 53.880 54.840 -0.086 0.000 0.813 409 L CB 1.138 43.105 42.059 -0.154 0.000 1.157 409 L HN 0.389 nan 8.230 nan 0.000 0.436 410 V N 1.447 121.341 119.914 -0.033 0.000 2.960 410 V HA 0.683 4.803 4.120 0.000 0.000 0.315 410 V C -2.641 173.453 176.094 -0.001 0.000 1.087 410 V CA -2.698 59.597 62.300 -0.009 0.000 0.982 410 V CB 1.710 33.531 31.823 -0.005 0.000 1.039 410 V HN 0.468 nan 8.190 nan 0.000 0.437 411 P HA 0.159 nan 4.420 nan 0.000 0.269 411 P C -0.635 176.679 177.300 0.023 0.000 1.215 411 P CA -0.256 62.861 63.100 0.027 0.000 0.780 411 P CB 0.322 32.039 31.700 0.028 0.000 0.898 412 K N 1.696 122.117 120.400 0.034 0.000 2.511 412 K HA 0.139 4.459 4.320 0.000 0.000 0.280 412 K C 1.106 177.719 176.600 0.022 0.000 1.008 412 K CA 1.120 57.426 56.287 0.031 0.000 1.050 412 K CB -0.871 31.654 32.500 0.041 0.000 0.889 412 K HN 0.768 nan 8.250 nan 0.000 0.484 413 G N 2.413 111.222 108.800 0.016 0.000 2.195 413 G HA2 -0.334 3.626 3.960 0.000 0.000 0.246 413 G HA3 -0.334 3.626 3.960 0.000 0.000 0.246 413 G C 0.755 175.657 174.900 0.004 0.000 0.984 413 G CA 0.399 45.504 45.100 0.009 0.000 0.633 413 G HN 0.803 nan 8.290 nan 0.000 0.525 414 A N -0.356 122.466 122.820 0.004 0.000 2.167 414 A HA 0.614 4.934 4.320 0.000 0.000 0.214 414 A C 1.181 178.761 177.584 -0.007 0.000 1.151 414 A CA 0.904 52.941 52.037 -0.000 0.000 0.735 414 A CB -0.022 18.979 19.000 0.002 0.000 0.802 414 A HN 0.675 nan 8.150 nan 0.000 0.467 415 L N 0.129 121.345 121.223 -0.010 0.000 2.334 415 L HA 0.366 4.706 4.340 0.000 0.000 0.275 415 L C -2.564 174.289 176.870 -0.028 0.000 1.036 415 L CA -2.463 52.364 54.840 -0.022 0.000 0.807 415 L CB 1.394 43.435 42.059 -0.030 0.000 1.231 415 L HN -0.084 nan 8.230 nan 0.000 0.438 416 P HA 0.060 nan 4.420 nan 0.000 0.266 416 P C -0.303 176.973 177.300 -0.040 0.000 1.215 416 P CA -0.019 63.061 63.100 -0.033 0.000 0.763 416 P CB 0.680 32.359 31.700 -0.035 0.000 0.806 417 K N 1.068 121.450 120.400 -0.030 0.000 2.400 417 K HA 0.102 4.422 4.320 0.000 0.000 0.194 417 K C 0.677 177.259 176.600 -0.029 0.000 1.033 417 K CA 0.448 56.717 56.287 -0.030 0.000 1.021 417 K CB 0.098 32.587 32.500 -0.017 0.000 0.808 417 K HN 0.392 nan 8.250 nan 0.000 0.505 423 V N 3.747 123.617 119.914 -0.074 0.000 2.381 423 V HA 0.153 4.273 4.120 0.000 0.000 0.257 423 V C 1.235 177.252 176.094 -0.128 0.000 1.057 423 V CA 0.038 62.293 62.300 -0.076 0.000 1.013 423 V CB 0.179 31.966 31.823 -0.059 0.000 1.069 423 V HN 0.740 nan 8.190 nan 0.000 0.484 424 R N 3.102 123.520 120.500 -0.137 0.000 2.265 424 R HA 0.236 4.576 4.340 0.000 0.000 0.194 424 R C -0.081 176.156 176.300 -0.105 0.000 0.931 424 R CA 0.367 56.321 56.100 -0.244 0.000 1.032 424 R CB 0.684 30.836 30.300 -0.245 0.000 0.980 424 R HN 0.494 nan 8.270 nan 0.000 0.497 425 V N 1.612 121.500 119.914 -0.043 0.000 2.531 425 V HA 0.321 4.441 4.120 0.000 0.000 0.301 425 V C -0.390 175.689 176.094 -0.025 0.000 1.034 425 V CA -1.099 61.194 62.300 -0.010 0.000 0.865 425 V CB 2.443 34.273 31.823 0.010 0.000 0.995 425 V HN -0.078 nan 8.190 nan 0.000 0.424 426 K N 3.090 123.476 120.400 -0.024 0.000 2.389 426 K HA 0.412 4.732 4.320 0.000 0.000 0.261 426 K C -1.089 175.495 176.600 -0.027 0.000 1.014 426 K CA -0.449 55.821 56.287 -0.028 0.000 0.920 426 K CB 0.948 33.430 32.500 -0.030 0.000 1.149 426 K HN 0.683 nan 8.250 nan 0.000 0.444 427 D N 5.534 125.915 120.400 -0.032 0.000 2.427 427 D HA 0.164 4.804 4.640 0.000 0.000 0.226 427 D C 0.255 176.525 176.300 -0.049 0.000 1.076 427 D CA -0.351 53.626 54.000 -0.039 0.000 0.849 427 D CB 1.001 41.777 40.800 -0.041 0.000 1.052 427 D HN 0.620 nan 8.370 nan 0.000 0.515 428 L N 2.950 124.141 121.223 -0.052 0.000 2.667 428 L HA 0.268 4.608 4.340 0.000 0.000 0.232 428 L C 1.230 178.050 176.870 -0.085 0.000 1.138 428 L CA -0.175 54.630 54.840 -0.059 0.000 0.921 428 L CB 0.080 42.111 42.059 -0.047 0.000 1.180 428 L HN 0.044 nan 8.230 nan 0.000 0.487 429 R N 0.724 121.164 120.500 -0.100 0.000 2.637 429 R HA 0.254 4.595 4.340 0.000 0.000 0.269 429 R C -0.029 176.148 176.300 -0.205 0.000 1.089 429 R CA -0.353 55.655 56.100 -0.154 0.000 1.177 429 R CB 0.722 30.937 30.300 -0.142 0.000 1.091 429 R HN 0.010 nan 8.270 nan 0.000 0.540 430 K N 0.380 120.567 120.400 -0.354 0.000 2.205 430 K HA 0.074 4.394 4.320 0.000 0.000 0.279 430 K C 0.819 177.184 176.600 -0.392 0.000 1.027 430 K CA -0.174 55.868 56.287 -0.409 0.000 0.932 430 K CB 1.179 33.326 32.500 -0.588 0.000 1.032 430 K HN 0.494 nan 8.250 nan 0.000 0.466 431 T N 3.161 117.607 114.554 -0.180 0.000 2.881 431 T HA -0.123 4.227 4.350 0.000 0.000 0.270 431 T C 0.887 175.615 174.700 0.046 0.000 1.068 431 T CA 0.664 62.726 62.100 -0.064 0.000 1.131 431 T CB -0.491 68.369 68.868 -0.014 0.000 0.871 431 T HN 0.645 nan 8.240 nan 0.000 0.479 432 F N 0.000 119.946 119.950 -0.007 0.000 2.286 432 F HA 0.000 4.527 4.527 0.000 0.000 0.279 432 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 432 F CB 0.000 38.997 39.000 -0.006 0.000 1.145 432 F HN 0.000 nan 8.300 nan 0.000 0.574