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_m 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 0.000 174.624 174.600 0.041 0.000 1.055 347 S CA 0.000 58.224 58.200 0.041 0.000 1.107 347 S CB 0.000 63.217 63.200 0.029 0.000 0.593 348 M N 2.413 122.041 119.600 0.048 0.000 2.287 348 M HA 0.296 4.776 4.480 0.000 0.000 0.266 348 M C 1.021 177.358 176.300 0.062 0.000 1.079 348 M CA 2.177 57.499 55.300 0.038 0.000 1.146 348 M CB -0.494 32.129 32.600 0.038 0.000 1.374 348 M HN 0.193 nan 8.290 nan 0.000 0.435 349 D N -0.127 120.362 120.400 0.148 0.000 2.149 349 D HA -0.148 4.492 4.640 0.000 0.000 0.198 349 D C 2.122 178.563 176.300 0.234 0.000 0.990 349 D CA 1.971 56.151 54.000 0.299 0.000 0.839 349 D CB -0.230 40.694 40.800 0.207 0.000 0.948 349 D HN 0.599 nan 8.370 nan 0.000 0.460 350 S N -0.490 115.283 115.700 0.122 0.000 2.425 350 S HA -0.012 4.458 4.470 0.000 0.000 0.225 350 S C 1.946 176.583 174.600 0.062 0.000 1.024 350 S CA 0.115 58.370 58.200 0.091 0.000 0.951 350 S CB 0.046 63.283 63.200 0.061 0.000 0.796 350 S HN 0.015 nan 8.310 nan 0.000 0.498 351 R N 1.203 121.725 120.500 0.037 0.000 2.096 351 R HA 0.113 4.453 4.340 0.000 0.000 0.235 351 R C 2.107 178.402 176.300 -0.010 0.000 1.127 351 R CA 1.182 57.289 56.100 0.012 0.000 0.968 351 R CB -0.756 29.545 30.300 0.002 0.000 0.861 351 R HN 0.503 nan 8.270 nan 0.000 0.440 352 L N 0.068 121.253 121.223 -0.063 0.000 2.095 352 L HA -0.123 4.217 4.340 0.000 0.000 0.204 352 L C 2.561 179.431 176.870 -0.000 0.000 1.080 352 L CA 1.070 55.813 54.840 -0.161 0.000 0.759 352 L CB -0.395 41.252 42.059 -0.686 0.000 0.914 352 L HN 0.187 nan 8.230 nan 0.000 0.439 353 Q N -0.375 119.495 119.800 0.116 0.000 2.135 353 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 353 Q C 2.342 178.411 176.000 0.116 0.000 0.981 353 Q CA 1.464 57.373 55.803 0.176 0.000 0.856 353 Q CB -0.136 28.701 28.738 0.164 0.000 0.902 353 Q HN 0.317 nan 8.270 nan 0.000 0.425 354 R N 0.508 121.050 120.500 0.071 0.000 2.073 354 R HA -0.142 4.198 4.340 0.000 0.000 0.234 354 R C 2.159 178.484 176.300 0.041 0.000 1.134 354 R CA 1.304 57.430 56.100 0.043 0.000 0.952 354 R CB -0.224 30.093 30.300 0.030 0.000 0.850 354 R HN 0.301 nan 8.270 nan 0.000 0.433 355 I N -0.829 119.769 120.570 0.047 0.000 2.179 355 I HA -0.314 3.856 4.170 0.000 0.000 0.242 355 I C 2.585 178.753 176.117 0.086 0.000 1.088 355 I CA 1.405 62.735 61.300 0.050 0.000 1.357 355 I CB -0.684 37.340 38.000 0.039 0.000 1.051 355 I HN 0.396 nan 8.210 nan 0.000 0.409 356 H N 1.170 120.238 119.070 -0.005 0.000 2.319 356 H HA -0.218 4.338 4.556 -0.000 0.000 0.299 356 H C 2.293 177.616 175.328 -0.009 0.000 1.092 356 H CA 1.591 57.636 56.048 -0.005 0.000 1.302 356 H CB 0.260 30.032 29.762 0.017 0.000 1.373 356 H HN 0.358 nan 8.280 nan 0.000 0.497 357 A N 1.202 123.987 122.820 -0.058 0.000 1.908 357 A HA -0.184 4.136 4.320 0.000 0.000 0.218 357 A C 2.306 179.836 177.584 -0.090 0.000 1.181 357 A CA 1.610 53.575 52.037 -0.119 0.000 0.627 357 A CB -0.416 18.556 19.000 -0.046 0.000 0.818 357 A HN 0.470 nan 8.150 nan 0.000 0.445 358 E N 0.016 120.193 120.200 -0.039 0.000 2.070 358 E HA -0.202 4.148 4.350 0.000 0.000 0.197 358 E C 1.991 178.562 176.600 -0.047 0.000 1.004 358 E CA 1.445 57.827 56.400 -0.030 0.000 0.805 358 E CB -0.412 29.285 29.700 -0.005 0.000 0.744 358 E HN 0.730 nan 8.360 nan 0.000 0.451 359 I N 0.606 121.149 120.570 -0.045 0.000 2.127 359 I HA -0.305 3.865 4.170 0.000 0.000 0.241 359 I C 2.446 178.495 176.117 -0.114 0.000 1.075 359 I CA 1.298 62.563 61.300 -0.059 0.000 1.334 359 I CB -0.238 37.756 38.000 -0.010 0.000 1.040 359 I HN 0.009 nan 8.210 nan 0.000 0.405 360 K N 0.867 121.169 120.400 -0.164 0.000 2.044 360 K HA -0.187 4.133 4.320 0.000 0.000 0.210 360 K C 1.841 178.365 176.600 -0.128 0.000 1.049 360 K CA 1.663 57.843 56.287 -0.178 0.000 0.927 360 K CB -0.230 32.121 32.500 -0.247 0.000 0.713 360 K HN 0.238 nan 8.250 nan 0.000 0.443 361 N N -0.112 118.526 118.700 -0.103 0.000 2.309 361 N HA -0.097 4.643 4.740 0.000 0.000 0.182 361 N C 1.305 176.780 175.510 -0.059 0.000 1.018 361 N CA 1.447 54.455 53.050 -0.071 0.000 0.876 361 N CB -0.111 38.343 38.487 -0.054 0.000 0.972 361 N HN 0.241 nan 8.380 nan 0.000 0.434 362 S N -0.645 115.015 115.700 -0.066 0.000 2.593 362 S HA 0.191 4.661 4.470 0.000 0.000 0.217 362 S C 1.341 175.896 174.600 -0.076 0.000 0.966 362 S CA 0.018 58.186 58.200 -0.053 0.000 0.914 362 S CB 0.017 63.191 63.200 -0.042 0.000 0.776 362 S HN 0.187 nan 8.310 nan 0.000 0.523 363 L N 0.344 121.497 121.223 -0.117 0.000 3.016 363 L HA 0.308 4.648 4.340 0.000 0.000 0.267 363 L C -0.041 176.769 176.870 -0.100 0.000 1.182 363 L CA -0.352 54.385 54.840 -0.172 0.000 0.997 363 L CB 0.214 42.076 42.059 -0.329 0.000 1.354 363 L HN 0.049 nan 8.230 nan 0.000 0.569 364 K N 1.046 121.408 120.400 -0.063 0.000 2.489 364 K HA 0.068 4.388 4.320 0.000 0.000 0.278 364 K C 1.212 177.809 176.600 -0.005 0.000 1.000 364 K CA 0.105 56.372 56.287 -0.034 0.000 1.012 364 K CB 1.615 34.097 32.500 -0.029 0.000 0.903 364 K HN 0.125 nan 8.250 nan 0.000 0.485 365 I N 1.456 122.030 120.570 0.007 0.000 2.361 365 I HA -0.282 3.888 4.170 0.000 0.000 0.251 365 I C 1.168 177.301 176.117 0.027 0.000 1.133 365 I CA 1.387 62.705 61.300 0.030 0.000 1.413 365 I CB -0.249 37.767 38.000 0.028 0.000 1.073 365 I HN 0.597 nan 8.210 nan 0.000 0.424 366 D N -0.459 119.950 120.400 0.014 0.000 2.491 366 D HA 0.018 4.658 4.640 0.000 0.000 0.228 366 D C 0.214 176.520 176.300 0.010 0.000 1.183 366 D CA -0.030 53.978 54.000 0.012 0.000 0.827 366 D CB -0.431 40.373 40.800 0.007 0.000 0.989 366 D HN 0.220 nan 8.370 nan 0.000 0.494 367 N N 0.717 119.424 118.700 0.013 0.000 2.968 367 N HA -0.005 4.735 4.740 0.000 0.000 0.192 367 N C -1.508 174.010 175.510 0.013 0.000 1.357 367 N CA -0.390 52.665 53.050 0.009 0.000 1.069 367 N CB 0.256 38.743 38.487 -0.001 0.000 1.596 367 N HN 0.049 nan 8.380 nan 0.000 0.588 368 L N 2.034 123.277 121.223 0.033 0.000 2.369 368 L HA 0.414 4.754 4.340 0.000 0.000 0.279 368 L C -0.312 176.584 176.870 0.043 0.000 1.108 368 L CA 0.530 55.401 54.840 0.053 0.000 0.852 368 L CB 0.617 42.739 42.059 0.105 0.000 1.169 368 L HN 0.183 nan 8.230 nan 0.000 0.452 369 D N 4.018 124.436 120.400 0.029 0.000 2.412 369 D HA 0.146 4.786 4.640 0.000 0.000 0.276 369 D C 1.010 177.329 176.300 0.033 0.000 1.196 369 D CA -0.235 53.780 54.000 0.026 0.000 0.905 369 D CB 0.979 41.785 40.800 0.010 0.000 1.081 369 D HN 0.367 nan 8.370 nan 0.000 0.502 370 V N 3.330 123.280 119.914 0.059 0.000 2.282 370 V HA -0.302 3.818 4.120 0.000 0.000 0.249 370 V C 2.023 178.147 176.094 0.050 0.000 1.057 370 V CA 1.962 64.308 62.300 0.077 0.000 1.032 370 V CB -0.608 31.274 31.823 0.099 0.000 0.645 370 V HN 0.517 nan 8.190 nan 0.000 0.447 371 N N -0.366 118.356 118.700 0.037 0.000 2.120 371 N HA -0.200 4.540 4.740 0.000 0.000 0.188 371 N C 2.056 177.578 175.510 0.020 0.000 1.024 371 N CA 1.280 54.346 53.050 0.028 0.000 0.852 371 N CB -0.275 38.226 38.487 0.022 0.000 1.003 371 N HN 0.378 nan 8.380 nan 0.000 0.424 372 R N 0.655 121.164 120.500 0.015 0.000 2.103 372 R HA -0.179 4.161 4.340 0.000 0.000 0.242 372 R C 2.292 178.594 176.300 0.004 0.000 1.142 372 R CA 1.481 57.585 56.100 0.007 0.000 0.960 372 R CB -0.695 29.606 30.300 0.001 0.000 0.858 372 R HN 0.364 nan 8.270 nan 0.000 0.439 373 C N 0.200 119.501 119.300 0.002 0.000 2.453 373 C HA -0.013 4.447 4.460 0.000 0.000 0.277 373 C C 2.568 177.565 174.990 0.011 0.000 1.262 373 C CA 0.596 59.610 59.018 -0.006 0.000 1.718 373 C CB -0.879 26.847 27.740 -0.023 0.000 2.031 373 C HN 0.585 nan 8.230 nan 0.000 0.480 374 I N 0.605 121.190 120.570 0.024 0.000 2.179 374 I HA -0.194 3.976 4.170 0.000 0.000 0.242 374 I C 2.565 178.698 176.117 0.026 0.000 1.088 374 I CA 1.847 63.166 61.300 0.031 0.000 1.357 374 I CB -0.787 37.234 38.000 0.036 0.000 1.051 374 I HN 0.467 nan 8.210 nan 0.000 0.409 375 E N 1.114 121.326 120.200 0.021 0.000 2.070 375 E HA -0.257 4.093 4.350 0.000 0.000 0.197 375 E C 2.349 178.960 176.600 0.019 0.000 1.004 375 E CA 1.518 57.928 56.400 0.018 0.000 0.805 375 E CB -0.239 29.469 29.700 0.014 0.000 0.744 375 E HN 0.532 nan 8.360 nan 0.000 0.451 376 A N 1.050 123.881 122.820 0.017 0.000 1.908 376 A HA -0.176 4.144 4.320 0.000 0.000 0.218 376 A C 2.190 179.793 177.584 0.032 0.000 1.181 376 A CA 1.120 53.170 52.037 0.021 0.000 0.627 376 A CB -0.615 18.394 19.000 0.015 0.000 0.818 376 A HN 0.146 nan 8.150 nan 0.000 0.445 377 L N -0.677 120.567 121.223 0.035 0.000 2.056 377 L HA -0.178 4.162 4.340 0.000 0.000 0.207 377 L C 2.106 179.004 176.870 0.047 0.000 1.078 377 L CA 1.444 56.313 54.840 0.048 0.000 0.749 377 L CB -0.651 41.437 42.059 0.049 0.000 0.901 377 L HN 0.323 nan 8.230 nan 0.000 0.433 378 D N -0.216 120.204 120.400 0.034 0.000 2.117 378 D HA -0.218 4.422 4.640 0.000 0.000 0.197 378 D C 1.988 178.302 176.300 0.022 0.000 0.987 378 D CA 1.124 55.141 54.000 0.027 0.000 0.829 378 D CB 0.032 40.844 40.800 0.021 0.000 0.961 378 D HN 0.359 nan 8.370 nan 0.000 0.460 379 E N 0.158 120.371 120.200 0.022 0.000 2.038 379 E HA -0.195 4.155 4.350 0.000 0.000 0.195 379 E C 2.127 178.740 176.600 0.022 0.000 1.000 379 E CA 0.675 57.086 56.400 0.017 0.000 0.803 379 E CB -0.123 29.587 29.700 0.016 0.000 0.750 379 E HN 0.085 nan 8.360 nan 0.000 0.448 380 L N 0.743 121.989 121.223 0.038 0.000 2.131 380 L HA -0.070 4.270 4.340 0.000 0.000 0.210 380 L C 2.158 179.060 176.870 0.053 0.000 1.092 380 L CA 2.044 56.920 54.840 0.060 0.000 0.759 380 L CB -0.595 41.523 42.059 0.098 0.000 0.903 380 L HN 0.196 nan 8.230 nan 0.000 0.435 381 A N -1.064 121.780 122.820 0.041 0.000 2.019 381 A HA -0.145 4.175 4.320 0.000 0.000 0.219 381 A C 2.219 179.795 177.584 -0.013 0.000 1.164 381 A CA 1.593 53.642 52.037 0.020 0.000 0.644 381 A CB -0.777 18.237 19.000 0.023 0.000 0.805 381 A HN 0.649 nan 8.150 nan 0.000 0.449 382 S N -1.190 114.503 115.700 -0.010 0.000 2.568 382 S HA 0.475 4.945 4.470 0.000 0.000 0.232 382 S C 0.172 174.753 174.600 -0.030 0.000 0.975 382 S CA -0.549 57.638 58.200 -0.022 0.000 0.949 382 S CB -0.364 62.828 63.200 -0.013 0.000 0.829 382 S HN 0.302 nan 8.310 nan 0.000 0.479 383 L N 1.699 122.901 121.223 -0.034 0.000 2.334 383 L HA 0.463 4.803 4.340 0.000 0.000 0.277 383 L C 0.290 177.119 176.870 -0.067 0.000 1.075 383 L CA -0.683 54.133 54.840 -0.039 0.000 0.804 383 L CB 0.982 43.028 42.059 -0.022 0.000 1.174 383 L HN 0.145 nan 8.230 nan 0.000 0.438 384 Q N 2.317 122.083 119.800 -0.058 0.000 2.431 384 Q HA 0.217 4.557 4.340 0.000 0.000 0.234 384 Q C -1.092 174.866 176.000 -0.070 0.000 1.203 384 Q CA -0.051 55.710 55.803 -0.070 0.000 0.902 384 Q CB 0.352 29.061 28.738 -0.050 0.000 1.455 384 Q HN 0.381 nan 8.270 nan 0.000 0.515 385 V N 3.595 123.443 119.914 -0.111 0.000 2.347 385 V HA 0.376 4.496 4.120 0.000 0.000 0.280 385 V C 0.389 176.418 176.094 -0.109 0.000 1.021 385 V CA -0.811 61.434 62.300 -0.092 0.000 0.847 385 V CB 1.124 32.883 31.823 -0.107 0.000 0.990 385 V HN 0.795 nan 8.190 nan 0.000 0.444 386 T N 1.886 116.411 114.554 -0.048 0.000 2.904 386 T HA 0.330 4.680 4.350 0.000 0.000 0.290 386 T C 1.207 175.894 174.700 -0.022 0.000 1.018 386 T CA -0.320 61.750 62.100 -0.048 0.000 1.075 386 T CB 1.163 70.023 68.868 -0.014 0.000 0.986 386 T HN 0.634 nan 8.240 nan 0.000 0.523 387 M N 1.584 121.148 119.600 -0.060 0.000 2.144 387 M HA -0.211 4.269 4.480 0.000 0.000 0.260 387 M C 2.276 178.673 176.300 0.161 0.000 1.067 387 M CA 1.695 56.979 55.300 -0.027 0.000 1.095 387 M CB -0.370 32.186 32.600 -0.075 0.000 1.365 387 M HN 0.774 nan 8.290 nan 0.000 0.406 388 Q N -0.043 119.825 119.800 0.113 0.000 2.167 388 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 388 Q C 1.756 177.842 176.000 0.142 0.000 0.970 388 Q CA 1.716 57.593 55.803 0.123 0.000 0.855 388 Q CB -0.769 28.015 28.738 0.077 0.000 0.911 388 Q HN 0.708 nan 8.270 nan 0.000 0.438 389 Q N 0.847 120.734 119.800 0.145 0.000 2.049 389 Q HA 0.019 4.359 4.340 0.000 0.000 0.198 389 Q C 2.250 178.451 176.000 0.334 0.000 0.971 389 Q CA 1.366 57.290 55.803 0.202 0.000 0.833 389 Q CB -0.221 28.605 28.738 0.146 0.000 0.896 389 Q HN 0.519 nan 8.270 nan 0.000 0.434 390 A N 0.715 123.732 122.820 0.329 0.000 2.024 390 A HA -0.297 4.023 4.320 0.000 0.000 0.220 390 A C 1.948 179.779 177.584 0.411 0.000 1.164 390 A CA 1.673 53.990 52.037 0.466 0.000 0.643 390 A CB -0.513 18.837 19.000 0.583 0.000 0.806 390 A HN 0.344 nan 8.150 nan 0.000 0.451 391 Q N -0.535 119.464 119.800 0.330 0.000 2.096 391 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 391 Q C 1.192 177.225 176.000 0.054 0.000 0.982 391 Q CA 1.516 57.431 55.803 0.187 0.000 0.850 391 Q CB 0.008 28.837 28.738 0.153 0.000 0.901 391 Q HN 0.271 nan 8.270 nan 0.000 0.422 392 K N -0.020 120.377 120.400 -0.005 0.000 2.994 392 K HA 0.055 4.375 4.320 0.000 0.000 0.231 392 K C -0.951 175.301 176.600 -0.579 0.000 1.174 392 K CA 0.077 56.236 56.287 -0.213 0.000 1.221 392 K CB 0.042 32.411 32.500 -0.219 0.000 1.166 392 K HN 0.343 nan 8.250 nan 0.000 0.453 393 H N -0.911 118.162 119.070 0.005 0.000 3.064 393 H HA 0.039 4.595 4.556 -0.000 0.000 0.232 393 H C 0.939 176.192 175.328 -0.125 0.000 1.308 393 H CA -0.164 55.846 56.048 -0.064 0.000 1.010 393 H CB 0.608 30.344 29.762 -0.043 0.000 2.408 393 H HN 0.030 nan 8.280 nan 0.000 0.599 394 T N 0.259 114.787 114.554 -0.043 0.000 2.788 394 T HA -0.115 4.235 4.350 0.000 0.000 0.268 394 T C 1.763 176.410 174.700 -0.089 0.000 1.044 394 T CA 1.587 63.652 62.100 -0.058 0.000 1.139 394 T CB 0.307 69.138 68.868 -0.062 0.000 0.867 394 T HN 0.488 nan 8.240 nan 0.000 0.454 395 E N 0.355 120.490 120.200 -0.108 0.000 2.110 395 E HA -0.111 4.239 4.350 0.000 0.000 0.193 395 E C 2.172 178.611 176.600 -0.267 0.000 0.988 395 E CA 1.032 57.370 56.400 -0.103 0.000 0.804 395 E CB -0.222 29.468 29.700 -0.016 0.000 0.745 395 E HN 0.511 nan 8.360 nan 0.000 0.458 396 M N 0.812 120.062 119.600 -0.583 0.000 2.132 396 M HA -0.158 4.322 4.480 0.000 0.000 0.263 396 M C 2.146 178.240 176.300 -0.343 0.000 1.065 396 M CA 1.416 56.216 55.300 -0.833 0.000 1.122 396 M CB -0.033 32.130 32.600 -0.728 0.000 1.365 396 M HN 0.070 nan 8.290 nan 0.000 0.411 397 I N -0.174 120.222 120.570 -0.290 0.000 2.208 397 I HA -0.329 3.841 4.170 0.000 0.000 0.245 397 I C 2.202 178.324 176.117 0.010 0.000 1.097 397 I CA 1.725 62.912 61.300 -0.189 0.000 1.363 397 I CB -0.889 37.034 38.000 -0.128 0.000 1.051 397 I HN 0.350 nan 8.210 nan 0.000 0.413 398 T N 0.136 114.684 114.554 -0.009 0.000 2.652 398 T HA -0.207 4.143 4.350 0.000 0.000 0.267 398 T C 1.911 176.606 174.700 -0.009 0.000 1.039 398 T CA 2.240 64.346 62.100 0.010 0.000 1.153 398 T CB -0.434 68.438 68.868 0.007 0.000 0.863 398 T HN 0.384 nan 8.240 nan 0.000 0.428 399 T N 2.456 117.020 114.554 0.017 0.000 2.699 399 T HA -0.041 4.309 4.350 0.000 0.000 0.268 399 T C 1.966 176.668 174.700 0.004 0.000 1.036 399 T CA 0.975 63.107 62.100 0.054 0.000 1.147 399 T CB -0.521 68.480 68.868 0.222 0.000 0.862 399 T HN 0.248 nan 8.240 nan 0.000 0.446 400 L N 0.599 121.821 121.223 -0.002 0.000 1.989 400 L HA -0.157 4.183 4.340 0.000 0.000 0.211 400 L C 2.746 179.575 176.870 -0.067 0.000 1.071 400 L CA 1.623 56.471 54.840 0.013 0.000 0.749 400 L CB -0.537 41.567 42.059 0.074 0.000 0.890 400 L HN 0.240 nan 8.230 nan 0.000 0.431 401 K N 0.626 120.911 120.400 -0.192 0.000 2.063 401 K HA -0.273 4.047 4.320 0.000 0.000 0.208 401 K C 2.248 178.699 176.600 -0.247 0.000 1.048 401 K CA 1.762 57.740 56.287 -0.515 0.000 0.928 401 K CB -0.035 32.111 32.500 -0.590 0.000 0.713 401 K HN 0.130 nan 8.250 nan 0.000 0.442 402 K N 1.210 121.536 120.400 -0.124 0.000 2.002 402 K HA -0.144 4.176 4.320 0.000 0.000 0.209 402 K C 2.040 178.623 176.600 -0.029 0.000 1.048 402 K CA 1.867 58.116 56.287 -0.062 0.000 0.930 402 K CB -0.284 32.196 32.500 -0.033 0.000 0.714 402 K HN 0.425 nan 8.250 nan 0.000 0.438 403 I N -1.967 118.587 120.570 -0.027 0.000 3.444 403 I HA -0.033 4.137 4.170 0.000 0.000 0.287 403 I C 1.370 177.529 176.117 0.070 0.000 1.302 403 I CA 0.423 61.735 61.300 0.020 0.000 1.368 403 I CB -0.181 37.787 38.000 -0.053 0.000 1.048 403 I HN 0.020 nan 8.210 nan 0.000 0.487 404 R N 1.555 122.062 120.500 0.012 0.000 2.200 404 R HA -0.037 4.303 4.340 0.000 0.000 0.234 404 R C 1.532 177.860 176.300 0.046 0.000 1.127 404 R CA 1.254 57.364 56.100 0.018 0.000 0.989 404 R CB -0.187 30.084 30.300 -0.048 0.000 0.869 404 R HN 0.468 nan 8.270 nan 0.000 0.459 405 R N -0.988 119.550 120.500 0.064 0.000 2.509 405 R HA 0.090 4.430 4.340 0.000 0.000 0.300 405 R C -0.518 175.855 176.300 0.122 0.000 0.985 405 R CA -0.359 55.780 56.100 0.066 0.000 1.092 405 R CB 0.397 30.719 30.300 0.038 0.000 1.237 405 R HN -0.008 nan 8.270 nan 0.000 0.546 406 F N 2.335 122.279 119.950 -0.010 0.000 2.685 406 F HA 0.083 4.610 4.527 0.000 0.000 0.349 406 F C 1.301 177.099 175.800 -0.002 0.000 1.294 406 F CA -0.474 57.522 58.000 -0.006 0.000 1.201 406 F CB 0.249 39.248 39.000 -0.003 0.000 1.615 406 F HN -0.261 nan 8.300 nan 0.000 0.674 407 K N 2.326 122.593 120.400 -0.222 0.000 2.360 407 K HA -0.088 4.232 4.320 0.000 0.000 0.201 407 K C 1.832 178.223 176.600 -0.348 0.000 1.046 407 K CA 0.921 57.080 56.287 -0.213 0.000 0.940 407 K CB -0.479 31.938 32.500 -0.139 0.000 0.748 407 K HN 0.472 nan 8.250 nan 0.000 0.465 408 V N -0.519 118.955 119.914 -0.734 0.000 2.407 408 V HA -0.117 4.003 4.120 0.000 0.000 0.248 408 V C 1.014 176.882 176.094 -0.377 0.000 1.055 408 V CA 1.579 63.472 62.300 -0.679 0.000 1.049 408 V CB -0.237 30.916 31.823 -1.116 0.000 0.662 408 V HN 0.318 nan 8.190 nan 0.000 0.455 409 S N -1.083 114.439 115.700 -0.297 0.000 2.707 409 S HA 0.268 4.738 4.470 0.000 0.000 0.312 409 S C 0.659 175.273 174.600 0.023 0.000 1.116 409 S CA -0.664 57.526 58.200 -0.017 0.000 1.078 409 S CB 1.443 64.739 63.200 0.160 0.000 0.997 409 S HN 0.259 nan 8.310 nan 0.000 0.477 410 Q N 3.032 122.832 119.800 0.000 0.000 2.096 410 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 410 Q C 2.031 178.056 176.000 0.041 0.000 0.982 410 Q CA 1.717 57.529 55.803 0.015 0.000 0.850 410 Q CB -0.394 28.346 28.738 0.003 0.000 0.901 410 Q HN 0.735 nan 8.270 nan 0.000 0.422 411 V N 1.044 120.986 119.914 0.047 0.000 2.295 411 V HA -0.255 3.865 4.120 0.000 0.000 0.246 411 V C 2.381 178.519 176.094 0.074 0.000 1.049 411 V CA 1.468 63.800 62.300 0.054 0.000 1.024 411 V CB -0.556 31.296 31.823 0.048 0.000 0.648 411 V HN 0.295 nan 8.190 nan 0.000 0.447 412 I N -0.740 119.895 120.570 0.109 0.000 2.208 412 I HA -0.337 3.833 4.170 0.000 0.000 0.245 412 I C 2.546 178.736 176.117 0.122 0.000 1.097 412 I CA 1.900 63.279 61.300 0.132 0.000 1.363 412 I CB -0.326 37.808 38.000 0.223 0.000 1.051 412 I HN 0.307 nan 8.210 nan 0.000 0.413 413 M N 0.008 119.683 119.600 0.125 0.000 2.067 413 M HA -0.263 4.217 4.480 0.000 0.000 0.260 413 M C 2.330 178.674 176.300 0.073 0.000 1.069 413 M CA 1.896 57.254 55.300 0.096 0.000 1.117 413 M CB -0.517 32.126 32.600 0.073 0.000 1.334 413 M HN 0.189 nan 8.290 nan 0.000 0.407 414 E N 0.616 120.853 120.200 0.063 0.000 2.038 414 E HA -0.233 4.117 4.350 0.000 0.000 0.195 414 E C 1.927 178.564 176.600 0.061 0.000 1.000 414 E CA 1.573 58.005 56.400 0.054 0.000 0.803 414 E CB 0.116 29.842 29.700 0.043 0.000 0.750 414 E HN 0.393 nan 8.360 nan 0.000 0.448 415 K N 0.043 120.481 120.400 0.064 0.000 2.025 415 K HA -0.120 4.200 4.320 0.000 0.000 0.207 415 K C 2.493 179.145 176.600 0.086 0.000 1.049 415 K CA 1.513 57.840 56.287 0.067 0.000 0.933 415 K CB -0.204 32.332 32.500 0.061 0.000 0.714 415 K HN 0.159 nan 8.250 nan 0.000 0.438 416 S N 0.437 116.189 115.700 0.088 0.000 2.382 416 S HA -0.135 4.335 4.470 0.000 0.000 0.228 416 S C 2.064 176.743 174.600 0.133 0.000 1.027 416 S CA 1.671 59.932 58.200 0.101 0.000 0.991 416 S CB -0.623 62.620 63.200 0.072 0.000 0.823 416 S HN 0.147 nan 8.310 nan 0.000 0.469 417 T N 3.040 117.660 114.554 0.110 0.000 2.643 417 T HA -0.065 4.285 4.350 0.000 0.000 0.264 417 T C 1.849 176.648 174.700 0.165 0.000 1.045 417 T CA 1.651 63.830 62.100 0.131 0.000 1.155 417 T CB -0.495 68.427 68.868 0.090 0.000 0.863 417 T HN 0.313 nan 8.240 nan 0.000 0.420 418 M N 0.853 120.521 119.600 0.114 0.000 2.073 418 M HA -0.109 4.371 4.480 0.000 0.000 0.258 418 M C 2.180 178.546 176.300 0.111 0.000 1.070 418 M CA 1.702 57.056 55.300 0.089 0.000 1.103 418 M CB -1.006 31.629 32.600 0.059 0.000 1.321 418 M HN 0.209 nan 8.290 nan 0.000 0.405 419 L N -0.151 121.162 121.223 0.150 0.000 2.046 419 L HA -0.221 4.119 4.340 0.000 0.000 0.208 419 L C 2.444 179.521 176.870 0.345 0.000 1.077 419 L CA 1.917 56.885 54.840 0.213 0.000 0.747 419 L CB -1.602 40.592 42.059 0.224 0.000 0.896 419 L HN 0.478 nan 8.230 nan 0.000 0.432 420 Y N 0.188 120.595 120.300 0.179 0.000 2.181 420 Y HA -0.271 4.279 4.550 0.000 0.000 0.288 420 Y C 2.322 178.310 175.900 0.146 0.000 1.146 420 Y CA 1.830 60.032 58.100 0.169 0.000 1.164 420 Y CB -0.116 38.392 38.460 0.081 0.000 0.982 420 Y HN 0.311 nan 8.280 nan 0.000 0.515 421 N N 0.824 119.575 118.700 0.085 0.000 2.223 421 N HA -0.196 4.544 4.740 0.000 0.000 0.185 421 N C 1.765 177.201 175.510 -0.123 0.000 1.016 421 N CA 1.422 54.439 53.050 -0.054 0.000 0.863 421 N CB -0.417 38.087 38.487 0.027 0.000 0.983 421 N HN 0.445 nan 8.380 nan 0.000 0.429 422 K N 0.192 120.546 120.400 -0.076 0.000 1.991 422 K HA -0.114 4.206 4.320 0.000 0.000 0.212 422 K C 1.798 178.224 176.600 -0.290 0.000 1.049 422 K CA 1.215 57.388 56.287 -0.190 0.000 0.932 422 K CB -0.266 32.097 32.500 -0.229 0.000 0.717 422 K HN 0.009 nan 8.250 nan 0.000 0.441 423 F N 1.551 121.360 119.950 -0.235 0.000 2.046 423 F HA -0.213 4.314 4.527 0.000 0.000 0.297 423 F C 2.636 178.212 175.800 -0.373 0.000 1.123 423 F CA 1.737 59.572 58.000 -0.275 0.000 1.199 423 F CB -0.420 38.527 39.000 -0.089 0.000 0.972 423 F HN 0.101 nan 8.300 nan 0.000 0.474 424 K N 0.404 120.633 120.400 -0.284 0.000 2.113 424 K HA -0.296 4.024 4.320 0.000 0.000 0.208 424 K C 1.872 178.176 176.600 -0.493 0.000 1.047 424 K CA 1.907 57.823 56.287 -0.618 0.000 0.928 424 K CB -0.393 31.588 32.500 -0.865 0.000 0.716 424 K HN 0.229 nan 8.250 nan 0.000 0.446 425 N N 0.558 119.056 118.700 -0.336 0.000 2.188 425 N HA -0.147 4.593 4.740 0.000 0.000 0.184 425 N C 1.881 177.251 175.510 -0.233 0.000 1.018 425 N CA 1.541 54.445 53.050 -0.242 0.000 0.858 425 N CB -0.064 38.309 38.487 -0.190 0.000 0.989 425 N HN 0.327 nan 8.380 nan 0.000 0.426 426 M N -2.030 117.361 119.600 -0.348 0.000 2.419 426 M HA 0.088 4.568 4.480 0.000 0.000 0.264 426 M C 0.638 176.737 176.300 -0.335 0.000 1.082 426 M CA 1.092 56.166 55.300 -0.376 0.000 1.119 426 M CB -0.273 32.033 32.600 -0.491 0.000 1.398 426 M HN -0.057 nan 8.290 nan 0.000 0.453 427 F N 0.732 120.644 119.950 -0.064 0.000 2.416 427 F HA 0.105 4.632 4.527 0.000 0.000 0.296 427 F C 1.949 177.799 175.800 0.083 0.000 1.099 427 F CA 0.454 58.488 58.000 0.057 0.000 1.427 427 F CB -0.648 38.483 39.000 0.219 0.000 1.079 427 F HN 0.145 nan 8.300 nan 0.000 0.536 428 L N 0.168 121.463 121.223 0.120 0.000 2.217 428 L HA -0.057 4.283 4.340 0.000 0.000 0.211 428 L C 2.170 179.080 176.870 0.066 0.000 1.107 428 L CA 1.131 56.032 54.840 0.103 0.000 0.783 428 L CB -0.391 41.660 42.059 -0.012 0.000 0.919 428 L HN 0.123 nan 8.230 nan 0.000 0.442 429 V N -3.932 115.993 119.914 0.019 0.000 3.307 429 V HA 0.388 4.508 4.120 0.000 0.000 0.253 429 V C 1.352 177.461 176.094 0.025 0.000 1.149 429 V CA 0.218 62.521 62.300 0.005 0.000 1.112 429 V CB -1.426 30.375 31.823 -0.036 0.000 0.777 429 V HN 0.234 nan 8.190 nan 0.000 0.464 430 G N 1.163 109.994 108.800 0.052 0.000 2.202 430 G HA2 0.139 4.099 3.960 0.000 0.000 0.251 430 G HA3 0.139 4.099 3.960 0.000 0.000 0.251 430 G C 0.487 175.431 174.900 0.073 0.000 1.219 430 G CA 0.208 45.351 45.100 0.072 0.000 0.943 430 G HN 0.621 nan 8.290 nan 0.000 0.465 431 E N 2.099 122.328 120.200 0.049 0.000 2.452 431 E HA 0.075 4.425 4.350 0.000 0.000 0.197 431 E C 1.892 178.517 176.600 0.042 0.000 1.022 431 E CA 0.143 56.568 56.400 0.041 0.000 0.890 431 E CB 0.527 30.242 29.700 0.026 0.000 0.918 431 E HN 0.569 nan 8.360 nan 0.000 0.496 432 G N 1.253 110.082 108.800 0.050 0.000 2.486 432 G HA2 -0.030 3.930 3.960 0.000 0.000 0.272 432 G HA3 -0.030 3.930 3.960 0.000 0.000 0.272 432 G C 0.154 175.083 174.900 0.047 0.000 1.426 432 G CA -0.194 44.933 45.100 0.045 0.000 1.058 432 G HN -0.003 nan 8.290 nan 0.000 0.531 433 D N -0.276 120.148 120.400 0.040 0.000 2.720 433 D HA 0.175 4.815 4.640 0.000 0.000 0.285 433 D C 0.548 176.864 176.300 0.026 0.000 1.359 433 D CA -0.071 53.946 54.000 0.029 0.000 0.818 433 D CB 0.504 41.315 40.800 0.019 0.000 1.108 433 D HN 0.332 nan 8.370 nan 0.000 0.474 434 S N -0.598 115.127 115.700 0.042 0.000 2.586 434 S HA 0.227 4.697 4.470 0.000 0.000 0.274 434 S C 2.005 176.607 174.600 0.003 0.000 1.281 434 S CA -0.741 57.478 58.200 0.031 0.000 1.035 434 S CB 2.076 65.315 63.200 0.064 0.000 0.962 434 S HN -0.023 nan 8.310 nan 0.000 0.512 435 V N 1.505 121.401 119.914 -0.031 0.000 2.257 435 V HA -0.300 3.820 4.120 0.000 0.000 0.257 435 V C 2.108 178.128 176.094 -0.124 0.000 1.077 435 V CA 2.142 64.397 62.300 -0.076 0.000 1.063 435 V CB -1.714 30.054 31.823 -0.092 0.000 0.664 435 V HN 0.789 nan 8.190 nan 0.000 0.450 436 L N 0.165 121.294 121.223 -0.156 0.000 2.072 436 L HA -0.058 4.282 4.340 0.000 0.000 0.205 436 L C 2.673 179.540 176.870 -0.005 0.000 1.079 436 L CA 1.959 56.639 54.840 -0.266 0.000 0.752 436 L CB -0.872 40.756 42.059 -0.717 0.000 0.906 436 L HN 0.351 nan 8.230 nan 0.000 0.436 437 E N -0.632 119.647 120.200 0.132 0.000 2.110 437 E HA -0.179 4.171 4.350 0.000 0.000 0.193 437 E C 2.280 178.948 176.600 0.114 0.000 0.988 437 E CA 1.263 57.793 56.400 0.217 0.000 0.804 437 E CB -0.163 29.648 29.700 0.185 0.000 0.745 437 E HN 0.240 nan 8.360 nan 0.000 0.458 438 V N 1.575 121.507 119.914 0.030 0.000 2.407 438 V HA -0.225 3.895 4.120 0.000 0.000 0.248 438 V C 2.189 178.253 176.094 -0.050 0.000 1.055 438 V CA 1.702 63.997 62.300 -0.007 0.000 1.049 438 V CB -0.412 31.395 31.823 -0.027 0.000 0.662 438 V HN 0.312 nan 8.190 nan 0.000 0.455 439 L N -3.820 117.318 121.223 -0.143 0.000 2.529 439 L HA 0.418 4.758 4.340 0.000 0.000 0.223 439 L C 0.613 177.289 176.870 -0.324 0.000 1.113 439 L CA 0.854 55.530 54.840 -0.274 0.000 0.861 439 L CB -0.457 41.349 42.059 -0.422 0.000 1.012 439 L HN 0.033 nan 8.230 nan 0.000 0.461 440 F N 0.000 119.965 119.950 0.025 0.000 2.286 440 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 440 F CA 0.000 58.033 58.000 0.056 0.000 1.383 440 F CB 0.000 39.066 39.000 0.110 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574