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 3f9k_1_q DATA FIRST_RESID 347 DATA SEQUENCE SMDSRLQRIH AEIKNSLKID NLDVNRCIEA LDELASLQVT MQQAQKHTEM DATA SEQUENCE ITTLKKIRRF KVSQVIMEKS TMLYNKFKNM FLVGEGDSVL EVLF 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 347 S HA 0.000 nan 4.470 nan 0.000 0.327 347 S C 0.000 174.618 174.600 0.031 0.000 1.055 347 S CA 0.000 58.221 58.200 0.035 0.000 1.107 347 S CB 0.000 63.215 63.200 0.025 0.000 0.593 348 M N 2.409 122.032 119.600 0.039 0.000 2.287 348 M HA 0.300 4.780 4.480 0.000 0.000 0.266 348 M C 1.023 177.339 176.300 0.026 0.000 1.079 348 M CA 2.175 57.490 55.300 0.026 0.000 1.146 348 M CB -0.498 32.124 32.600 0.038 0.000 1.374 348 M HN 0.191 nan 8.290 nan 0.000 0.435 349 D N -0.117 120.356 120.400 0.121 0.000 2.149 349 D HA -0.149 4.492 4.640 0.000 0.000 0.198 349 D C 2.122 178.525 176.300 0.172 0.000 0.990 349 D CA 1.976 56.140 54.000 0.273 0.000 0.839 349 D CB -0.228 40.722 40.800 0.249 0.000 0.948 349 D HN 0.600 nan 8.370 nan 0.000 0.460 350 S N -0.492 115.261 115.700 0.089 0.000 2.425 350 S HA -0.013 4.457 4.470 0.000 0.000 0.225 350 S C 1.946 176.558 174.600 0.020 0.000 1.024 350 S CA 0.124 58.361 58.200 0.061 0.000 0.951 350 S CB 0.044 63.273 63.200 0.047 0.000 0.796 350 S HN 0.016 nan 8.310 nan 0.000 0.498 351 R N 1.194 121.693 120.500 -0.002 0.000 2.096 351 R HA 0.119 4.459 4.340 0.000 0.000 0.235 351 R C 2.110 178.378 176.300 -0.052 0.000 1.127 351 R CA 1.158 57.247 56.100 -0.019 0.000 0.968 351 R CB -0.754 29.535 30.300 -0.017 0.000 0.861 351 R HN 0.502 nan 8.270 nan 0.000 0.440 352 L N 0.091 121.230 121.223 -0.139 0.000 2.095 352 L HA -0.127 4.214 4.340 0.000 0.000 0.204 352 L C 2.561 179.364 176.870 -0.112 0.000 1.080 352 L CA 1.095 55.789 54.840 -0.243 0.000 0.759 352 L CB -0.401 41.228 42.059 -0.716 0.000 0.914 352 L HN 0.188 nan 8.230 nan 0.000 0.439 353 Q N -0.389 119.396 119.800 -0.026 0.000 2.135 353 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 353 Q C 2.341 178.385 176.000 0.074 0.000 0.981 353 Q CA 1.473 57.337 55.803 0.102 0.000 0.856 353 Q CB -0.140 28.674 28.738 0.126 0.000 0.902 353 Q HN 0.318 nan 8.270 nan 0.000 0.425 354 R N 0.505 121.025 120.500 0.034 0.000 2.073 354 R HA -0.139 4.201 4.340 0.000 0.000 0.234 354 R C 2.163 178.476 176.300 0.022 0.000 1.134 354 R CA 1.300 57.412 56.100 0.021 0.000 0.952 354 R CB -0.222 30.084 30.300 0.011 0.000 0.850 354 R HN 0.301 nan 8.270 nan 0.000 0.433 355 I N -0.823 119.762 120.570 0.025 0.000 2.179 355 I HA -0.315 3.855 4.170 0.000 0.000 0.242 355 I C 2.582 178.742 176.117 0.073 0.000 1.088 355 I CA 1.412 62.732 61.300 0.034 0.000 1.357 355 I CB -0.691 37.324 38.000 0.025 0.000 1.051 355 I HN 0.397 nan 8.210 nan 0.000 0.409 356 H N 1.170 120.224 119.070 -0.026 0.000 2.319 356 H HA -0.218 4.338 4.556 0.000 0.000 0.299 356 H C 2.298 177.614 175.328 -0.019 0.000 1.092 356 H CA 1.581 57.617 56.048 -0.020 0.000 1.302 356 H CB 0.260 30.017 29.762 -0.008 0.000 1.373 356 H HN 0.358 nan 8.280 nan 0.000 0.497 357 A N 1.211 123.991 122.820 -0.068 0.000 1.908 357 A HA -0.187 4.133 4.320 0.000 0.000 0.218 357 A C 2.305 179.833 177.584 -0.094 0.000 1.181 357 A CA 1.627 53.590 52.037 -0.124 0.000 0.627 357 A CB -0.425 18.543 19.000 -0.052 0.000 0.818 357 A HN 0.471 nan 8.150 nan 0.000 0.445 358 E N 0.010 120.184 120.200 -0.044 0.000 2.070 358 E HA -0.204 4.147 4.350 0.000 0.000 0.197 358 E C 1.991 178.562 176.600 -0.049 0.000 1.004 358 E CA 1.454 57.834 56.400 -0.034 0.000 0.805 358 E CB -0.420 29.274 29.700 -0.010 0.000 0.744 358 E HN 0.729 nan 8.360 nan 0.000 0.451 359 I N 0.617 121.159 120.570 -0.046 0.000 2.127 359 I HA -0.309 3.861 4.170 0.000 0.000 0.241 359 I C 2.453 178.502 176.117 -0.113 0.000 1.075 359 I CA 1.324 62.589 61.300 -0.058 0.000 1.334 359 I CB -0.243 37.752 38.000 -0.007 0.000 1.040 359 I HN 0.012 nan 8.210 nan 0.000 0.405 360 K N 0.865 121.167 120.400 -0.163 0.000 2.044 360 K HA -0.188 4.132 4.320 0.000 0.000 0.210 360 K C 1.846 178.370 176.600 -0.127 0.000 1.049 360 K CA 1.684 57.864 56.287 -0.178 0.000 0.927 360 K CB -0.237 32.115 32.500 -0.246 0.000 0.713 360 K HN 0.235 nan 8.250 nan 0.000 0.443 361 N N -0.090 118.547 118.700 -0.104 0.000 2.289 361 N HA -0.101 4.639 4.740 0.000 0.000 0.184 361 N C 1.324 176.798 175.510 -0.059 0.000 1.016 361 N CA 1.469 54.476 53.050 -0.071 0.000 0.872 361 N CB -0.133 38.321 38.487 -0.055 0.000 0.973 361 N HN 0.246 nan 8.380 nan 0.000 0.433 362 S N -0.656 115.005 115.700 -0.066 0.000 2.593 362 S HA 0.187 4.657 4.470 0.000 0.000 0.217 362 S C 1.355 175.910 174.600 -0.075 0.000 0.966 362 S CA 0.022 58.191 58.200 -0.053 0.000 0.914 362 S CB 0.018 63.193 63.200 -0.042 0.000 0.776 362 S HN 0.189 nan 8.310 nan 0.000 0.523 363 L N 0.362 121.515 121.223 -0.117 0.000 2.906 363 L HA 0.307 4.648 4.340 0.000 0.000 0.255 363 L C -0.037 176.774 176.870 -0.098 0.000 1.166 363 L CA -0.342 54.396 54.840 -0.171 0.000 0.977 363 L CB 0.207 42.070 42.059 -0.326 0.000 1.313 363 L HN 0.049 nan 8.230 nan 0.000 0.549 364 K N 1.064 121.427 120.400 -0.061 0.000 2.448 364 K HA 0.074 4.394 4.320 0.000 0.000 0.278 364 K C 1.218 177.816 176.600 -0.004 0.000 1.009 364 K CA 0.091 56.358 56.287 -0.033 0.000 0.995 364 K CB 1.624 34.106 32.500 -0.029 0.000 0.917 364 K HN 0.125 nan 8.250 nan 0.000 0.481 365 I N 1.466 122.041 120.570 0.009 0.000 2.335 365 I HA -0.286 3.884 4.170 0.000 0.000 0.251 365 I C 1.159 177.293 176.117 0.028 0.000 1.129 365 I CA 1.403 62.722 61.300 0.032 0.000 1.402 365 I CB -0.259 37.759 38.000 0.029 0.000 1.069 365 I HN 0.596 nan 8.210 nan 0.000 0.424 366 D N -0.470 119.939 120.400 0.015 0.000 2.525 366 D HA 0.022 4.662 4.640 0.000 0.000 0.229 366 D C 0.206 176.512 176.300 0.011 0.000 1.202 366 D CA -0.040 53.968 54.000 0.013 0.000 0.828 366 D CB -0.425 40.380 40.800 0.007 0.000 1.008 366 D HN 0.221 nan 8.370 nan 0.000 0.493 367 N N 0.733 119.441 118.700 0.013 0.000 3.091 367 N HA -0.003 4.737 4.740 0.000 0.000 0.185 367 N C -1.526 173.992 175.510 0.014 0.000 1.398 367 N CA -0.391 52.665 53.050 0.010 0.000 0.938 367 N CB 0.272 38.759 38.487 -0.000 0.000 1.605 367 N HN 0.050 nan 8.380 nan 0.000 0.597 368 L N 2.052 123.295 121.223 0.034 0.000 2.315 368 L HA 0.423 4.763 4.340 0.000 0.000 0.283 368 L C -0.318 176.578 176.870 0.043 0.000 1.089 368 L CA 0.511 55.383 54.840 0.054 0.000 0.833 368 L CB 0.634 42.756 42.059 0.106 0.000 1.170 368 L HN 0.188 nan 8.230 nan 0.000 0.442 369 D N 4.007 124.425 120.400 0.030 0.000 2.412 369 D HA 0.146 4.786 4.640 0.000 0.000 0.276 369 D C 1.016 177.336 176.300 0.033 0.000 1.196 369 D CA -0.234 53.781 54.000 0.026 0.000 0.905 369 D CB 0.968 41.775 40.800 0.010 0.000 1.081 369 D HN 0.366 nan 8.370 nan 0.000 0.502 370 V N 3.295 123.245 119.914 0.060 0.000 2.282 370 V HA -0.304 3.816 4.120 0.000 0.000 0.249 370 V C 2.018 178.142 176.094 0.050 0.000 1.057 370 V CA 1.972 64.319 62.300 0.079 0.000 1.032 370 V CB -0.604 31.279 31.823 0.100 0.000 0.645 370 V HN 0.517 nan 8.190 nan 0.000 0.447 371 N N -0.410 118.312 118.700 0.038 0.000 2.120 371 N HA -0.192 4.548 4.740 0.000 0.000 0.188 371 N C 2.058 177.580 175.510 0.020 0.000 1.024 371 N CA 1.221 54.288 53.050 0.028 0.000 0.852 371 N CB -0.265 38.236 38.487 0.023 0.000 1.003 371 N HN 0.380 nan 8.380 nan 0.000 0.424 372 R N 0.650 121.159 120.500 0.015 0.000 2.103 372 R HA -0.168 4.172 4.340 0.000 0.000 0.242 372 R C 2.292 178.595 176.300 0.004 0.000 1.142 372 R CA 1.428 57.532 56.100 0.007 0.000 0.960 372 R CB -0.681 29.620 30.300 0.001 0.000 0.858 372 R HN 0.360 nan 8.270 nan 0.000 0.439 373 C N 0.236 119.537 119.300 0.002 0.000 2.453 373 C HA -0.015 4.445 4.460 0.000 0.000 0.277 373 C C 2.569 177.567 174.990 0.013 0.000 1.262 373 C CA 0.599 59.614 59.018 -0.005 0.000 1.718 373 C CB -0.888 26.839 27.740 -0.022 0.000 2.031 373 C HN 0.585 nan 8.230 nan 0.000 0.480 374 I N 0.648 121.233 120.570 0.025 0.000 2.179 374 I HA -0.201 3.969 4.170 0.000 0.000 0.242 374 I C 2.571 178.704 176.117 0.026 0.000 1.088 374 I CA 1.907 63.227 61.300 0.032 0.000 1.357 374 I CB -0.800 37.222 38.000 0.037 0.000 1.051 374 I HN 0.469 nan 8.210 nan 0.000 0.409 375 E N 1.092 121.304 120.200 0.020 0.000 2.070 375 E HA -0.258 4.092 4.350 0.000 0.000 0.197 375 E C 2.344 178.955 176.600 0.018 0.000 1.004 375 E CA 1.517 57.927 56.400 0.017 0.000 0.805 375 E CB -0.242 29.465 29.700 0.013 0.000 0.744 375 E HN 0.536 nan 8.360 nan 0.000 0.451 376 A N 1.045 123.875 122.820 0.017 0.000 1.902 376 A HA -0.172 4.149 4.320 0.000 0.000 0.217 376 A C 2.189 179.792 177.584 0.032 0.000 1.181 376 A CA 1.097 53.145 52.037 0.020 0.000 0.623 376 A CB -0.605 18.404 19.000 0.014 0.000 0.818 376 A HN 0.145 nan 8.150 nan 0.000 0.443 377 L N -0.652 120.592 121.223 0.036 0.000 2.046 377 L HA -0.181 4.159 4.340 0.000 0.000 0.208 377 L C 2.099 178.997 176.870 0.046 0.000 1.077 377 L CA 1.455 56.325 54.840 0.050 0.000 0.747 377 L CB -0.656 41.435 42.059 0.052 0.000 0.896 377 L HN 0.323 nan 8.230 nan 0.000 0.432 378 D N -0.211 120.209 120.400 0.033 0.000 2.117 378 D HA -0.219 4.421 4.640 0.000 0.000 0.197 378 D C 1.996 178.308 176.300 0.020 0.000 0.987 378 D CA 1.116 55.130 54.000 0.024 0.000 0.829 378 D CB 0.025 40.836 40.800 0.019 0.000 0.961 378 D HN 0.358 nan 8.370 nan 0.000 0.460 379 E N 0.112 120.324 120.200 0.020 0.000 2.058 379 E HA -0.192 4.158 4.350 0.000 0.000 0.194 379 E C 2.123 178.736 176.600 0.021 0.000 0.997 379 E CA 0.632 57.042 56.400 0.016 0.000 0.801 379 E CB -0.103 29.605 29.700 0.014 0.000 0.746 379 E HN 0.085 nan 8.360 nan 0.000 0.450 380 L N 0.568 121.813 121.223 0.038 0.000 2.131 380 L HA -0.049 4.291 4.340 0.000 0.000 0.210 380 L C 2.160 179.059 176.870 0.048 0.000 1.092 380 L CA 1.939 56.815 54.840 0.061 0.000 0.759 380 L CB -0.474 41.647 42.059 0.103 0.000 0.903 380 L HN 0.187 nan 8.230 nan 0.000 0.435 381 A N -1.123 121.716 122.820 0.032 0.000 2.015 381 A HA -0.143 4.177 4.320 0.000 0.000 0.219 381 A C 2.277 179.848 177.584 -0.022 0.000 1.163 381 A CA 1.482 53.520 52.037 0.002 0.000 0.646 381 A CB -0.811 18.194 19.000 0.008 0.000 0.806 381 A HN 0.625 nan 8.150 nan 0.000 0.448 382 S N -1.000 114.694 115.700 -0.011 0.000 2.605 382 S HA 0.410 4.881 4.470 0.000 0.000 0.217 382 S C 0.284 174.870 174.600 -0.023 0.000 0.958 382 S CA -0.433 57.756 58.200 -0.019 0.000 0.919 382 S CB -0.409 62.785 63.200 -0.010 0.000 0.780 382 S HN 0.323 nan 8.310 nan 0.000 0.507 383 L N 1.686 122.895 121.223 -0.023 0.000 2.307 383 L HA 0.478 4.818 4.340 0.000 0.000 0.282 383 L C 0.136 176.978 176.870 -0.047 0.000 1.051 383 L CA -0.689 54.138 54.840 -0.022 0.000 0.804 383 L CB 1.309 43.368 42.059 0.001 0.000 1.197 383 L HN 0.147 nan 8.230 nan 0.000 0.431 384 Q N 2.471 122.247 119.800 -0.040 0.000 2.452 384 Q HA 0.251 4.591 4.340 0.000 0.000 0.230 384 Q C -1.149 174.827 176.000 -0.040 0.000 1.180 384 Q CA -0.145 55.626 55.803 -0.053 0.000 0.914 384 Q CB 0.484 29.198 28.738 -0.040 0.000 1.408 384 Q HN 0.402 nan 8.270 nan 0.000 0.520 385 V N 3.796 123.674 119.914 -0.061 0.000 2.350 385 V HA 0.355 4.475 4.120 0.000 0.000 0.276 385 V C 0.421 176.495 176.094 -0.033 0.000 1.028 385 V CA -0.721 61.576 62.300 -0.006 0.000 0.860 385 V CB 1.030 32.903 31.823 0.084 0.000 0.990 385 V HN 0.823 nan 8.190 nan 0.000 0.453 386 T N 2.226 116.783 114.554 0.005 0.000 2.897 386 T HA 0.284 4.635 4.350 0.000 0.000 0.294 386 T C 1.224 175.934 174.700 0.017 0.000 1.004 386 T CA -0.293 61.801 62.100 -0.010 0.000 1.106 386 T CB 1.036 69.909 68.868 0.009 0.000 0.949 386 T HN 0.689 nan 8.240 nan 0.000 0.520 387 M N 1.843 121.419 119.600 -0.040 0.000 2.260 387 M HA -0.206 4.274 4.480 0.000 0.000 0.261 387 M C 2.108 178.497 176.300 0.148 0.000 1.066 387 M CA 1.628 56.909 55.300 -0.032 0.000 1.082 387 M CB -0.327 32.202 32.600 -0.117 0.000 1.388 387 M HN 0.785 nan 8.290 nan 0.000 0.419 388 Q N 0.098 119.961 119.800 0.104 0.000 2.123 388 Q HA -0.188 4.152 4.340 0.000 0.000 0.199 388 Q C 1.746 177.821 176.000 0.125 0.000 0.966 388 Q CA 1.632 57.502 55.803 0.112 0.000 0.845 388 Q CB -0.783 27.997 28.738 0.071 0.000 0.907 388 Q HN 0.698 nan 8.270 nan 0.000 0.439 389 Q N 0.902 120.782 119.800 0.133 0.000 2.079 389 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 389 Q C 2.230 178.387 176.000 0.262 0.000 0.974 389 Q CA 1.529 57.440 55.803 0.179 0.000 0.840 389 Q CB -0.237 28.599 28.738 0.163 0.000 0.898 389 Q HN 0.522 nan 8.270 nan 0.000 0.430 390 A N 0.730 123.719 122.820 0.281 0.000 1.908 390 A HA -0.293 4.027 4.320 0.000 0.000 0.218 390 A C 1.939 179.671 177.584 0.247 0.000 1.181 390 A CA 1.625 53.867 52.037 0.342 0.000 0.627 390 A CB -0.569 18.743 19.000 0.521 0.000 0.818 390 A HN 0.339 nan 8.150 nan 0.000 0.445 391 Q N -0.897 119.034 119.800 0.218 0.000 2.217 391 Q HA -0.228 4.112 4.340 0.000 0.000 0.209 391 Q C 2.148 178.129 176.000 -0.033 0.000 0.988 391 Q CA 1.872 57.722 55.803 0.079 0.000 0.878 391 Q CB -0.032 28.754 28.738 0.079 0.000 0.909 391 Q HN 0.448 nan 8.270 nan 0.000 0.424 392 K N -0.148 120.190 120.400 -0.104 0.000 2.021 392 K HA -0.066 4.254 4.320 0.000 0.000 0.205 392 K C 0.610 177.005 176.600 -0.342 0.000 1.047 392 K CA 1.189 57.299 56.287 -0.295 0.000 0.943 392 K CB -0.008 32.178 32.500 -0.522 0.000 0.725 392 K HN 0.356 nan 8.250 nan 0.000 0.439 393 H N 1.250 120.300 119.070 -0.033 0.000 2.820 393 H HA 0.048 4.604 4.556 0.000 0.000 0.291 393 H C 1.284 176.515 175.328 -0.162 0.000 1.412 393 H CA 0.634 56.621 56.048 -0.102 0.000 1.176 393 H CB -0.361 29.340 29.762 -0.102 0.000 1.467 393 H HN 0.328 nan 8.280 nan 0.000 0.517 394 T N -1.951 112.559 114.554 -0.073 0.000 2.737 394 T HA -0.153 4.197 4.350 0.000 0.000 0.265 394 T C 1.661 176.294 174.700 -0.112 0.000 1.038 394 T CA 0.873 62.922 62.100 -0.084 0.000 1.144 394 T CB 0.093 68.917 68.868 -0.073 0.000 0.866 394 T HN 0.390 nan 8.240 nan 0.000 0.434 395 E N 0.674 120.808 120.200 -0.110 0.000 2.147 395 E HA -0.215 4.135 4.350 0.000 0.000 0.199 395 E C 2.150 178.592 176.600 -0.262 0.000 1.005 395 E CA 1.643 57.983 56.400 -0.100 0.000 0.810 395 E CB -0.355 29.339 29.700 -0.011 0.000 0.736 395 E HN 0.582 nan 8.360 nan 0.000 0.460 396 M N 0.634 119.880 119.600 -0.589 0.000 2.132 396 M HA -0.168 4.312 4.480 0.000 0.000 0.263 396 M C 2.176 178.286 176.300 -0.315 0.000 1.065 396 M CA 1.436 56.238 55.300 -0.830 0.000 1.122 396 M CB -0.043 32.112 32.600 -0.742 0.000 1.365 396 M HN 0.073 nan 8.290 nan 0.000 0.411 397 I N -0.193 120.220 120.570 -0.263 0.000 2.151 397 I HA -0.331 3.839 4.170 0.000 0.000 0.243 397 I C 2.205 178.353 176.117 0.051 0.000 1.080 397 I CA 1.736 62.958 61.300 -0.131 0.000 1.339 397 I CB -0.913 37.025 38.000 -0.103 0.000 1.039 397 I HN 0.351 nan 8.210 nan 0.000 0.409 398 T N 0.152 114.713 114.554 0.012 0.000 2.652 398 T HA -0.207 4.143 4.350 0.000 0.000 0.267 398 T C 1.911 176.615 174.700 0.006 0.000 1.039 398 T CA 2.249 64.362 62.100 0.023 0.000 1.153 398 T CB -0.445 68.432 68.868 0.015 0.000 0.863 398 T HN 0.386 nan 8.240 nan 0.000 0.428 399 T N 2.471 117.045 114.554 0.034 0.000 2.699 399 T HA -0.046 4.304 4.350 0.000 0.000 0.268 399 T C 1.964 176.679 174.700 0.025 0.000 1.036 399 T CA 0.982 63.124 62.100 0.071 0.000 1.147 399 T CB -0.522 68.489 68.868 0.238 0.000 0.862 399 T HN 0.250 nan 8.240 nan 0.000 0.446 400 L N 0.576 121.819 121.223 0.032 0.000 1.989 400 L HA -0.148 4.193 4.340 0.000 0.000 0.211 400 L C 2.747 179.596 176.870 -0.035 0.000 1.071 400 L CA 1.593 56.467 54.840 0.057 0.000 0.749 400 L CB -0.531 41.620 42.059 0.153 0.000 0.890 400 L HN 0.237 nan 8.230 nan 0.000 0.431 401 K N 0.643 120.940 120.400 -0.172 0.000 2.063 401 K HA -0.271 4.049 4.320 0.000 0.000 0.208 401 K C 2.249 178.704 176.600 -0.241 0.000 1.048 401 K CA 1.740 57.717 56.287 -0.517 0.000 0.928 401 K CB -0.031 32.097 32.500 -0.621 0.000 0.713 401 K HN 0.126 nan 8.250 nan 0.000 0.442 402 K N 1.209 121.540 120.400 -0.116 0.000 2.002 402 K HA -0.144 4.176 4.320 0.000 0.000 0.209 402 K C 2.032 178.620 176.600 -0.020 0.000 1.048 402 K CA 1.870 58.124 56.287 -0.054 0.000 0.930 402 K CB -0.283 32.201 32.500 -0.026 0.000 0.714 402 K HN 0.424 nan 8.250 nan 0.000 0.438 403 I N -1.961 118.600 120.570 -0.015 0.000 3.444 403 I HA -0.029 4.141 4.170 0.000 0.000 0.287 403 I C 1.363 177.528 176.117 0.081 0.000 1.302 403 I CA 0.405 61.723 61.300 0.030 0.000 1.368 403 I CB -0.172 37.803 38.000 -0.042 0.000 1.048 403 I HN 0.019 nan 8.210 nan 0.000 0.487 404 R N 1.562 122.078 120.500 0.026 0.000 2.200 404 R HA -0.033 4.307 4.340 0.000 0.000 0.234 404 R C 1.542 177.875 176.300 0.057 0.000 1.127 404 R CA 1.254 57.373 56.100 0.032 0.000 0.989 404 R CB -0.184 30.098 30.300 -0.030 0.000 0.869 404 R HN 0.467 nan 8.270 nan 0.000 0.459 405 R N -0.946 119.597 120.500 0.072 0.000 2.509 405 R HA 0.089 4.429 4.340 0.000 0.000 0.300 405 R C -0.509 175.868 176.300 0.127 0.000 0.985 405 R CA -0.357 55.786 56.100 0.072 0.000 1.092 405 R CB 0.385 30.712 30.300 0.044 0.000 1.237 405 R HN -0.007 nan 8.270 nan 0.000 0.546 406 F N 2.349 122.297 119.950 -0.004 0.000 2.685 406 F HA 0.084 4.611 4.527 0.000 0.000 0.349 406 F C 1.298 177.099 175.800 0.002 0.000 1.294 406 F CA -0.491 57.509 58.000 -0.001 0.000 1.201 406 F CB 0.262 39.263 39.000 0.003 0.000 1.615 406 F HN -0.263 nan 8.300 nan 0.000 0.674 407 K N 2.386 122.655 120.400 -0.218 0.000 2.360 407 K HA -0.086 4.234 4.320 0.000 0.000 0.201 407 K C 1.830 178.223 176.600 -0.345 0.000 1.046 407 K CA 0.916 57.077 56.287 -0.210 0.000 0.940 407 K CB -0.482 31.936 32.500 -0.136 0.000 0.748 407 K HN 0.473 nan 8.250 nan 0.000 0.465 408 V N -0.511 118.965 119.914 -0.731 0.000 2.407 408 V HA -0.120 4.000 4.120 0.000 0.000 0.248 408 V C 1.028 176.897 176.094 -0.375 0.000 1.055 408 V CA 1.586 63.478 62.300 -0.680 0.000 1.049 408 V CB -0.244 30.904 31.823 -1.125 0.000 0.662 408 V HN 0.316 nan 8.190 nan 0.000 0.455 409 S N -1.103 114.420 115.700 -0.295 0.000 2.707 409 S HA 0.270 4.740 4.470 0.000 0.000 0.312 409 S C 0.654 175.270 174.600 0.026 0.000 1.116 409 S CA -0.665 57.526 58.200 -0.014 0.000 1.078 409 S CB 1.457 64.754 63.200 0.162 0.000 0.997 409 S HN 0.258 nan 8.310 nan 0.000 0.477 410 Q N 3.044 122.846 119.800 0.003 0.000 2.096 410 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 410 Q C 2.039 178.066 176.000 0.044 0.000 0.982 410 Q CA 1.726 57.539 55.803 0.017 0.000 0.850 410 Q CB -0.410 28.331 28.738 0.005 0.000 0.901 410 Q HN 0.735 nan 8.270 nan 0.000 0.422 411 V N 1.072 121.016 119.914 0.050 0.000 2.295 411 V HA -0.257 3.863 4.120 0.000 0.000 0.246 411 V C 2.382 178.522 176.094 0.077 0.000 1.049 411 V CA 1.493 63.826 62.300 0.056 0.000 1.024 411 V CB -0.561 31.291 31.823 0.049 0.000 0.648 411 V HN 0.297 nan 8.190 nan 0.000 0.447 412 I N -0.761 119.877 120.570 0.112 0.000 2.208 412 I HA -0.333 3.837 4.170 0.000 0.000 0.245 412 I C 2.538 178.732 176.117 0.128 0.000 1.097 412 I CA 1.875 63.257 61.300 0.136 0.000 1.363 412 I CB -0.325 37.810 38.000 0.226 0.000 1.051 412 I HN 0.307 nan 8.210 nan 0.000 0.413 413 M N 0.024 119.703 119.600 0.131 0.000 2.067 413 M HA -0.260 4.220 4.480 0.000 0.000 0.260 413 M C 2.332 178.680 176.300 0.080 0.000 1.069 413 M CA 1.891 57.253 55.300 0.103 0.000 1.117 413 M CB -0.520 32.127 32.600 0.079 0.000 1.334 413 M HN 0.184 nan 8.290 nan 0.000 0.407 414 E N 0.633 120.873 120.200 0.067 0.000 2.049 414 E HA -0.237 4.114 4.350 0.000 0.000 0.198 414 E C 1.928 178.565 176.600 0.063 0.000 1.007 414 E CA 1.594 58.028 56.400 0.057 0.000 0.809 414 E CB 0.112 29.839 29.700 0.045 0.000 0.749 414 E HN 0.393 nan 8.360 nan 0.000 0.450 415 K N 0.022 120.461 120.400 0.066 0.000 2.025 415 K HA -0.118 4.203 4.320 0.000 0.000 0.207 415 K C 2.494 179.147 176.600 0.088 0.000 1.049 415 K CA 1.502 57.830 56.287 0.067 0.000 0.933 415 K CB -0.196 32.340 32.500 0.061 0.000 0.714 415 K HN 0.161 nan 8.250 nan 0.000 0.438 416 S N 0.434 116.191 115.700 0.096 0.000 2.382 416 S HA -0.132 4.338 4.470 0.000 0.000 0.228 416 S C 2.066 176.757 174.600 0.152 0.000 1.027 416 S CA 1.652 59.922 58.200 0.117 0.000 0.991 416 S CB -0.618 62.636 63.200 0.090 0.000 0.823 416 S HN 0.144 nan 8.310 nan 0.000 0.469 417 T N 3.062 117.691 114.554 0.125 0.000 2.643 417 T HA -0.069 4.281 4.350 0.000 0.000 0.264 417 T C 1.849 176.651 174.700 0.170 0.000 1.045 417 T CA 1.660 63.848 62.100 0.147 0.000 1.155 417 T CB -0.498 68.430 68.868 0.101 0.000 0.863 417 T HN 0.313 nan 8.240 nan 0.000 0.420 418 M N 0.831 120.498 119.600 0.112 0.000 2.088 418 M HA -0.110 4.370 4.480 0.000 0.000 0.256 418 M C 2.180 178.530 176.300 0.085 0.000 1.071 418 M CA 1.712 57.058 55.300 0.077 0.000 1.097 418 M CB -1.001 31.627 32.600 0.048 0.000 1.315 418 M HN 0.210 nan 8.290 nan 0.000 0.406 419 L N -0.146 121.152 121.223 0.126 0.000 2.017 419 L HA -0.220 4.120 4.340 0.000 0.000 0.208 419 L C 2.462 179.513 176.870 0.301 0.000 1.073 419 L CA 1.949 56.889 54.840 0.168 0.000 0.745 419 L CB -1.626 40.560 42.059 0.212 0.000 0.894 419 L HN 0.485 nan 8.230 nan 0.000 0.432 420 Y N 0.146 120.567 120.300 0.201 0.000 2.181 420 Y HA -0.282 4.268 4.550 0.000 0.000 0.288 420 Y C 2.425 178.428 175.900 0.172 0.000 1.146 420 Y CA 1.935 60.167 58.100 0.221 0.000 1.164 420 Y CB -0.160 38.376 38.460 0.126 0.000 0.982 420 Y HN 0.303 nan 8.280 nan 0.000 0.515 421 N N 0.916 119.648 118.700 0.052 0.000 2.104 421 N HA -0.218 4.523 4.740 0.000 0.000 0.190 421 N C 1.867 177.276 175.510 -0.168 0.000 1.024 421 N CA 1.473 54.470 53.050 -0.088 0.000 0.853 421 N CB -0.466 38.033 38.487 0.021 0.000 1.008 421 N HN 0.437 nan 8.380 nan 0.000 0.424 422 K N 0.307 120.618 120.400 -0.149 0.000 2.020 422 K HA -0.156 4.164 4.320 0.000 0.000 0.212 422 K C 1.883 178.245 176.600 -0.396 0.000 1.050 422 K CA 1.286 57.403 56.287 -0.284 0.000 0.929 422 K CB -0.238 32.045 32.500 -0.361 0.000 0.714 422 K HN 0.029 nan 8.250 nan 0.000 0.443 423 F N 1.449 121.243 119.950 -0.260 0.000 2.051 423 F HA -0.146 4.381 4.527 0.000 0.000 0.296 423 F C 2.634 178.168 175.800 -0.444 0.000 1.122 423 F CA 1.544 59.350 58.000 -0.323 0.000 1.201 423 F CB -0.538 38.379 39.000 -0.139 0.000 0.978 423 F HN 0.063 nan 8.300 nan 0.000 0.472 424 K N 0.518 120.713 120.400 -0.341 0.000 2.089 424 K HA -0.319 4.001 4.320 0.000 0.000 0.210 424 K C 1.919 178.219 176.600 -0.500 0.000 1.048 424 K CA 2.053 57.965 56.287 -0.625 0.000 0.926 424 K CB -0.463 31.596 32.500 -0.735 0.000 0.714 424 K HN 0.237 nan 8.250 nan 0.000 0.448 425 N N 0.671 119.167 118.700 -0.340 0.000 2.188 425 N HA -0.159 4.581 4.740 0.000 0.000 0.184 425 N C 1.909 177.264 175.510 -0.258 0.000 1.018 425 N CA 1.713 54.616 53.050 -0.244 0.000 0.858 425 N CB -0.122 38.250 38.487 -0.193 0.000 0.989 425 N HN 0.358 nan 8.380 nan 0.000 0.426 426 M N -2.078 117.292 119.600 -0.383 0.000 2.419 426 M HA 0.090 4.570 4.480 0.000 0.000 0.264 426 M C 0.613 176.664 176.300 -0.414 0.000 1.082 426 M CA 1.141 56.191 55.300 -0.418 0.000 1.119 426 M CB -0.252 32.043 32.600 -0.508 0.000 1.398 426 M HN -0.054 nan 8.290 nan 0.000 0.453 427 F N 0.448 120.303 119.950 -0.158 0.000 2.569 427 F HA 0.143 4.670 4.527 0.000 0.000 0.295 427 F C 1.854 177.662 175.800 0.012 0.000 1.115 427 F CA 0.365 58.334 58.000 -0.053 0.000 1.450 427 F CB -0.531 38.455 39.000 -0.023 0.000 1.107 427 F HN 0.142 nan 8.300 nan 0.000 0.563 428 L N 0.120 121.379 121.223 0.060 0.000 2.313 428 L HA -0.012 4.328 4.340 0.000 0.000 0.214 428 L C 2.101 179.003 176.870 0.053 0.000 1.119 428 L CA 0.959 55.855 54.840 0.094 0.000 0.809 428 L CB -0.322 41.749 42.059 0.020 0.000 0.933 428 L HN 0.124 nan 8.230 nan 0.000 0.449 429 V N -3.929 115.985 119.914 -0.001 0.000 3.471 429 V HA 0.418 4.538 4.120 0.000 0.000 0.258 429 V C 1.294 177.395 176.094 0.012 0.000 1.192 429 V CA 0.177 62.471 62.300 -0.009 0.000 1.116 429 V CB -1.258 30.535 31.823 -0.050 0.000 0.792 429 V HN 0.209 nan 8.190 nan 0.000 0.459 430 G N 1.055 109.879 108.800 0.039 0.000 2.321 430 G HA2 0.226 4.186 3.960 0.000 0.000 0.237 430 G HA3 0.226 4.186 3.960 0.000 0.000 0.237 430 G C 0.472 175.416 174.900 0.073 0.000 1.282 430 G CA 0.409 45.552 45.100 0.070 0.000 0.886 430 G HN 0.614 nan 8.290 nan 0.000 0.528 431 E N 1.894 122.126 120.200 0.055 0.000 2.330 431 E HA 0.099 4.450 4.350 0.000 0.000 0.200 431 E C 1.840 178.467 176.600 0.045 0.000 0.922 431 E CA 0.249 56.674 56.400 0.043 0.000 0.935 431 E CB 0.345 30.061 29.700 0.026 0.000 0.917 431 E HN 0.545 nan 8.360 nan 0.000 0.491 432 G N 1.659 110.488 108.800 0.050 0.000 2.486 432 G HA2 0.002 3.963 3.960 0.000 0.000 0.272 432 G HA3 0.002 3.963 3.960 0.000 0.000 0.272 432 G C -0.120 174.809 174.900 0.048 0.000 1.426 432 G CA -0.218 44.908 45.100 0.044 0.000 1.058 432 G HN -0.024 nan 8.290 nan 0.000 0.531 433 D N 0.324 120.747 120.400 0.040 0.000 3.018 433 D HA 0.268 4.908 4.640 0.000 0.000 0.331 433 D C 0.261 176.579 176.300 0.031 0.000 1.334 433 D CA -0.095 53.924 54.000 0.032 0.000 0.900 433 D CB 0.587 41.399 40.800 0.021 0.000 1.059 433 D HN 0.324 nan 8.370 nan 0.000 0.498 434 S N -1.395 114.332 115.700 0.045 0.000 2.638 434 S HA 0.346 4.816 4.470 0.000 0.000 0.298 434 S C 1.802 176.412 174.600 0.018 0.000 1.111 434 S CA -0.776 57.446 58.200 0.036 0.000 1.027 434 S CB 2.109 65.345 63.200 0.061 0.000 1.064 434 S HN -0.016 nan 8.310 nan 0.000 0.525 435 V N 0.760 120.666 119.914 -0.013 0.000 2.252 435 V HA -0.272 3.848 4.120 0.000 0.000 0.255 435 V C 2.082 178.130 176.094 -0.077 0.000 1.071 435 V CA 2.031 64.302 62.300 -0.049 0.000 1.050 435 V CB -1.694 30.089 31.823 -0.067 0.000 0.654 435 V HN 0.766 nan 8.190 nan 0.000 0.448 436 L N 0.037 121.203 121.223 -0.096 0.000 2.109 436 L HA -0.026 4.314 4.340 0.000 0.000 0.207 436 L C 2.647 179.579 176.870 0.104 0.000 1.086 436 L CA 1.809 56.557 54.840 -0.152 0.000 0.760 436 L CB -0.910 40.796 42.059 -0.589 0.000 0.910 436 L HN 0.331 nan 8.230 nan 0.000 0.437 437 E N -0.576 119.726 120.200 0.169 0.000 2.110 437 E HA -0.183 4.167 4.350 0.000 0.000 0.193 437 E C 2.246 178.930 176.600 0.141 0.000 0.988 437 E CA 1.305 57.842 56.400 0.228 0.000 0.804 437 E CB -0.072 29.733 29.700 0.176 0.000 0.745 437 E HN 0.266 nan 8.360 nan 0.000 0.458 438 V N 1.378 121.328 119.914 0.059 0.000 2.453 438 V HA -0.208 3.912 4.120 0.000 0.000 0.247 438 V C 2.273 178.352 176.094 -0.027 0.000 1.048 438 V CA 1.491 63.800 62.300 0.016 0.000 1.049 438 V CB -0.391 31.427 31.823 -0.008 0.000 0.672 438 V HN 0.299 nan 8.190 nan 0.000 0.457 439 L N -2.124 119.037 121.223 -0.103 0.000 2.179 439 L HA 0.217 4.558 4.340 0.000 0.000 0.208 439 L C 0.975 177.663 176.870 -0.304 0.000 1.096 439 L CA 1.317 56.003 54.840 -0.256 0.000 0.779 439 L CB -0.660 41.146 42.059 -0.421 0.000 0.922 439 L HN 0.086 nan 8.230 nan 0.000 0.443 440 F N 0.000 119.963 119.950 0.022 0.000 2.286 440 F HA 0.000 4.527 4.527 0.000 0.000 0.279 440 F CA 0.000 58.034 58.000 0.056 0.000 1.383 440 F CB 0.000 39.069 39.000 0.115 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574