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 3jto_1_B DATA FIRST_RESID 4 DATA SEQUENCE ADIIYQFHSF EDIIQLSESL QRIGITGGTV YHYDGQYFLS LEDLGSHTAE DATA SEQUENCE GVVAVLAEYG NPTTLTIYRL QEYGKLIMDG NAVETIQTHF 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.609 177.584 0.041 0.000 1.274 4 A CA 0.000 52.060 52.037 0.039 0.000 0.836 4 A CB 0.000 19.026 19.000 0.043 0.000 0.831 5 D N 2.124 122.546 120.400 0.038 0.000 2.441 5 D HA 0.569 5.210 4.640 0.001 0.000 0.231 5 D C -0.231 176.101 176.300 0.053 0.000 1.073 5 D CA 0.240 54.262 54.000 0.037 0.000 0.850 5 D CB 1.099 41.906 40.800 0.011 0.000 1.062 5 D HN 0.504 nan 8.370 nan 0.000 0.524 6 I N 3.060 123.681 120.570 0.084 0.000 2.353 6 I HA 0.425 4.596 4.170 0.001 0.000 0.293 6 I C -0.001 176.229 176.117 0.188 0.000 0.992 6 I CA -0.589 60.798 61.300 0.144 0.000 1.268 6 I CB 1.179 39.263 38.000 0.140 0.000 1.387 6 I HN 0.132 nan 8.210 nan 0.000 0.478 7 I N 6.398 127.109 120.570 0.235 0.000 2.512 7 I HA 0.375 4.546 4.170 0.001 0.000 0.287 7 I C -1.230 175.060 176.117 0.290 0.000 1.069 7 I CA -0.611 60.836 61.300 0.245 0.000 1.056 7 I CB 1.754 39.823 38.000 0.115 0.000 1.229 7 I HN 0.484 nan 8.210 nan 0.000 0.429 8 Y N 3.759 124.128 120.300 0.115 0.000 2.536 8 Y HA 0.417 4.968 4.550 0.001 0.000 0.347 8 Y C -0.095 175.646 175.900 -0.265 0.000 1.000 8 Y CA -0.884 57.148 58.100 -0.114 0.000 1.051 8 Y CB 2.451 40.801 38.460 -0.184 0.000 1.259 8 Y HN 0.549 nan 8.280 nan 0.000 0.468 9 Q N 1.660 121.139 119.800 -0.534 0.000 2.266 9 Q HA 0.706 5.047 4.340 0.001 0.000 0.261 9 Q C -2.092 173.264 176.000 -1.072 0.000 0.985 9 Q CA -0.474 54.894 55.803 -0.726 0.000 0.873 9 Q CB 1.671 30.018 28.738 -0.651 0.000 1.306 9 Q HN 0.462 nan 8.270 nan 0.000 0.447 10 F N 0.279 120.039 119.950 -0.318 0.000 2.591 10 F HA 0.367 4.894 4.527 0.001 0.000 0.309 10 F C 0.808 176.497 175.800 -0.186 0.000 1.098 10 F CA -0.889 57.004 58.000 -0.178 0.000 0.937 10 F CB 1.885 40.870 39.000 -0.025 0.000 1.250 10 F HN 0.667 nan 8.300 nan 0.000 0.447 11 H N 0.153 119.335 119.070 0.187 0.000 2.529 11 H HA 0.088 4.644 4.556 0.001 0.000 0.277 11 H C 0.347 175.836 175.328 0.268 0.000 0.999 11 H CA 1.004 57.144 56.048 0.153 0.000 1.256 11 H CB 0.412 30.231 29.762 0.096 0.000 1.402 11 H HN 0.472 nan 8.280 nan 0.000 0.566 12 S N -1.301 114.630 115.700 0.386 0.000 2.579 12 S HA 0.150 4.621 4.470 0.001 0.000 0.272 12 S C 0.188 174.827 174.600 0.064 0.000 1.141 12 S CA -0.883 57.507 58.200 0.315 0.000 0.843 12 S CB 1.128 64.457 63.200 0.215 0.000 1.122 12 S HN 0.014 nan 8.310 nan 0.000 0.468 13 F N 1.475 121.200 119.950 -0.375 0.000 2.365 13 F HA 0.087 4.615 4.527 0.002 0.000 0.300 13 F C 2.181 177.788 175.800 -0.323 0.000 1.090 13 F CA 1.699 59.309 58.000 -0.651 0.000 1.408 13 F CB -0.189 38.345 39.000 -0.777 0.000 1.060 13 F HN 0.895 nan 8.300 nan 0.000 0.534 14 E N 0.605 120.729 120.200 -0.126 0.000 2.085 14 E HA -0.237 4.114 4.350 0.001 0.000 0.194 14 E C 1.858 178.311 176.600 -0.244 0.000 0.994 14 E CA 2.024 58.351 56.400 -0.121 0.000 0.801 14 E CB -0.335 29.375 29.700 0.016 0.000 0.743 14 E HN 0.373 nan 8.360 nan 0.000 0.453 15 D N -0.043 120.241 120.400 -0.193 0.000 2.123 15 D HA -0.178 4.463 4.640 0.001 0.000 0.196 15 D C 2.037 178.001 176.300 -0.560 0.000 0.992 15 D CA 1.328 55.224 54.000 -0.174 0.000 0.833 15 D CB -0.214 40.619 40.800 0.056 0.000 0.954 15 D HN 0.362 nan 8.370 nan 0.000 0.455 16 I N 0.578 120.638 120.570 -0.851 0.000 2.353 16 I HA -0.172 3.999 4.170 0.001 0.000 0.248 16 I C 2.438 177.997 176.117 -0.930 0.000 1.119 16 I CA 0.455 61.122 61.300 -1.054 0.000 1.417 16 I CB -0.107 37.204 38.000 -1.149 0.000 1.078 16 I HN -0.066 nan 8.210 nan 0.000 0.421 17 I N 0.558 120.573 120.570 -0.924 0.000 2.226 17 I HA -0.320 3.850 4.170 0.001 0.000 0.245 17 I C 2.630 178.392 176.117 -0.591 0.000 1.100 17 I CA 1.593 62.425 61.300 -0.780 0.000 1.374 17 I CB -0.311 37.330 38.000 -0.600 0.000 1.057 17 I HN 0.313 nan 8.210 nan 0.000 0.413 18 Q N 0.030 119.525 119.800 -0.509 0.000 2.083 18 Q HA -0.206 4.135 4.340 0.001 0.000 0.198 18 Q C 2.313 177.855 176.000 -0.763 0.000 0.969 18 Q CA 1.296 56.844 55.803 -0.424 0.000 0.838 18 Q CB -0.254 28.393 28.738 -0.150 0.000 0.900 18 Q HN 0.431 nan 8.270 nan 0.000 0.436 19 L N 0.504 120.986 121.223 -1.234 0.000 2.083 19 L HA -0.144 4.197 4.340 0.001 0.000 0.209 19 L C 2.122 178.605 176.870 -0.645 0.000 1.083 19 L CA 1.628 55.675 54.840 -1.322 0.000 0.752 19 L CB -0.522 40.887 42.059 -1.084 0.000 0.899 19 L HN -0.031 nan 8.230 nan 0.000 0.433 20 S N -0.160 115.207 115.700 -0.554 0.000 2.365 20 S HA -0.223 4.248 4.470 0.001 0.000 0.225 20 S C 1.801 176.229 174.600 -0.287 0.000 1.039 20 S CA 1.523 59.489 58.200 -0.390 0.000 1.033 20 S CB -0.415 62.539 63.200 -0.409 0.000 0.887 20 S HN 0.574 nan 8.310 nan 0.000 0.447 21 E N 1.224 121.258 120.200 -0.275 0.000 2.065 21 E HA -0.133 4.218 4.350 0.001 0.000 0.201 21 E C 2.380 178.900 176.600 -0.134 0.000 1.016 21 E CA 1.421 57.718 56.400 -0.172 0.000 0.818 21 E CB -0.728 28.892 29.700 -0.133 0.000 0.749 21 E HN 0.435 nan 8.360 nan 0.000 0.453 22 S N 0.905 116.522 115.700 -0.139 0.000 2.382 22 S HA -0.066 4.405 4.470 0.001 0.000 0.228 22 S C 2.172 176.706 174.600 -0.110 0.000 1.027 22 S CA 0.628 58.783 58.200 -0.075 0.000 0.991 22 S CB -0.193 63.017 63.200 0.018 0.000 0.823 22 S HN 0.181 nan 8.310 nan 0.000 0.469 23 L N 1.107 122.234 121.223 -0.161 0.000 2.017 23 L HA -0.170 4.171 4.340 0.001 0.000 0.208 23 L C 2.836 179.618 176.870 -0.147 0.000 1.073 23 L CA 1.430 56.172 54.840 -0.164 0.000 0.745 23 L CB -0.526 41.424 42.059 -0.182 0.000 0.894 23 L HN 0.382 nan 8.230 nan 0.000 0.432 24 Q N 0.064 119.785 119.800 -0.132 0.000 2.124 24 Q HA -0.199 4.141 4.340 0.001 0.000 0.202 24 Q C 2.307 178.260 176.000 -0.079 0.000 0.977 24 Q CA 1.348 57.091 55.803 -0.101 0.000 0.850 24 Q CB 0.129 28.810 28.738 -0.095 0.000 0.901 24 Q HN 0.377 nan 8.270 nan 0.000 0.429 25 R N 0.211 120.665 120.500 -0.076 0.000 2.148 25 R HA -0.093 4.247 4.340 0.001 0.000 0.227 25 R C 2.343 178.612 176.300 -0.052 0.000 1.103 25 R CA 1.462 57.532 56.100 -0.051 0.000 0.983 25 R CB -0.304 29.973 30.300 -0.039 0.000 0.874 25 R HN 0.506 nan 8.270 nan 0.000 0.451 26 I N -4.458 116.049 120.570 -0.105 0.000 2.852 26 I HA 0.279 4.450 4.170 0.001 0.000 0.264 26 I C 1.181 177.181 176.117 -0.195 0.000 1.179 26 I CA 1.250 62.452 61.300 -0.164 0.000 1.480 26 I CB 0.392 38.227 38.000 -0.276 0.000 1.111 26 I HN 0.245 nan 8.210 nan 0.000 0.441 27 G N 1.875 110.583 108.800 -0.153 0.000 2.260 27 G HA2 -0.079 3.882 3.960 0.001 0.000 0.179 27 G HA3 -0.079 3.882 3.960 0.001 0.000 0.179 27 G C 0.062 174.931 174.900 -0.051 0.000 1.002 27 G CA -0.217 44.862 45.100 -0.035 0.000 0.677 27 G HN 0.206 nan 8.290 nan 0.000 0.486 28 I N 3.265 123.745 120.570 -0.150 0.000 2.505 28 I HA 0.280 4.451 4.170 0.001 0.000 0.287 28 I C 1.548 177.619 176.117 -0.077 0.000 1.104 28 I CA 1.543 62.783 61.300 -0.100 0.000 1.387 28 I CB 0.307 38.225 38.000 -0.137 0.000 1.404 28 I HN 0.325 nan 8.210 nan 0.000 0.528 29 T N 0.919 115.446 114.554 -0.045 0.000 3.058 29 T HA 0.268 4.619 4.350 0.001 0.000 0.278 29 T C 0.896 175.573 174.700 -0.037 0.000 0.974 29 T CA 0.093 62.164 62.100 -0.048 0.000 0.893 29 T CB 0.575 69.421 68.868 -0.036 0.000 1.138 29 T HN 0.568 nan 8.240 nan 0.000 0.529 30 G N 1.012 109.797 108.800 -0.025 0.000 3.086 30 G HA2 0.601 4.562 3.960 0.001 0.000 0.159 30 G HA3 0.601 4.562 3.960 0.001 0.000 0.159 30 G C 0.548 175.439 174.900 -0.015 0.000 1.654 30 G CA -0.174 44.919 45.100 -0.012 0.000 1.078 30 G HN 1.337 nan 8.290 nan 0.000 0.558 31 G N -2.987 105.816 108.800 0.004 0.000 2.650 31 G HA2 0.334 4.294 3.960 0.001 0.000 0.686 31 G HA3 0.334 4.294 3.960 0.001 0.000 0.686 31 G C -0.571 174.341 174.900 0.021 0.000 1.205 31 G CA -0.087 45.023 45.100 0.017 0.000 0.781 31 G HN 0.986 nan 8.290 nan 0.000 0.648 32 T N 0.631 115.214 114.554 0.049 0.000 2.841 32 T HA 0.656 5.006 4.350 0.001 0.000 0.283 32 T C 0.042 174.758 174.700 0.028 0.000 1.000 32 T CA -0.491 61.611 62.100 0.002 0.000 0.977 32 T CB 2.009 70.884 68.868 0.012 0.000 0.979 32 T HN 0.958 nan 8.240 nan 0.000 0.446 33 V N 3.669 123.553 119.914 -0.051 0.000 2.513 33 V HA 0.546 4.667 4.120 0.001 0.000 0.299 33 V C -1.248 174.825 176.094 -0.034 0.000 1.035 33 V CA -0.748 61.613 62.300 0.103 0.000 0.889 33 V CB 1.218 33.172 31.823 0.218 0.000 0.988 33 V HN 0.805 nan 8.190 nan 0.000 0.440 34 Y N 2.270 122.801 120.300 0.384 0.000 2.485 34 Y HA 0.581 5.131 4.550 0.001 0.000 0.345 34 Y C -0.134 176.058 175.900 0.487 0.000 0.998 34 Y CA -0.709 57.610 58.100 0.365 0.000 1.059 34 Y CB 1.878 40.488 38.460 0.251 0.000 1.234 34 Y HN 0.743 nan 8.280 nan 0.000 0.461 35 H N 2.253 121.572 119.070 0.416 0.000 2.505 35 H HA 0.536 5.093 4.556 0.001 0.000 0.338 35 H C -2.045 173.498 175.328 0.358 0.000 1.057 35 H CA -0.719 55.429 56.048 0.167 0.000 1.202 35 H CB 0.866 30.555 29.762 -0.121 0.000 1.466 35 H HN 0.574 nan 8.280 nan 0.000 0.499 36 Y N 3.722 123.907 120.300 -0.192 0.000 2.474 36 Y HA 0.196 4.746 4.550 0.001 0.000 0.326 36 Y C -0.820 175.067 175.900 -0.021 0.000 1.160 36 Y CA -1.342 56.747 58.100 -0.018 0.000 1.056 36 Y CB 1.189 39.670 38.460 0.034 0.000 1.330 36 Y HN 0.915 nan 8.280 nan 0.000 0.447 37 D N 3.999 124.034 120.400 -0.610 0.000 2.837 37 D HA -0.153 4.488 4.640 0.001 0.000 0.230 37 D C 1.143 177.287 176.300 -0.261 0.000 1.152 37 D CA 2.591 56.284 54.000 -0.512 0.000 0.736 37 D CB -1.152 39.290 40.800 -0.597 0.000 1.084 37 D HN 1.576 nan 8.370 nan 0.000 0.429 38 G N -1.377 107.261 108.800 -0.271 0.000 2.184 38 G HA2 -0.326 3.635 3.960 0.001 0.000 0.264 38 G HA3 -0.326 3.635 3.960 0.001 0.000 0.264 38 G C 0.133 174.908 174.900 -0.209 0.000 0.975 38 G CA 0.746 45.755 45.100 -0.153 0.000 0.642 38 G HN 0.460 nan 8.290 nan 0.000 0.536 39 Q N -0.878 118.686 119.800 -0.394 0.000 2.399 39 Q HA 0.666 5.007 4.340 0.001 0.000 0.276 39 Q C -0.876 174.802 176.000 -0.537 0.000 1.098 39 Q CA -0.853 54.716 55.803 -0.390 0.000 0.827 39 Q CB 1.374 29.778 28.738 -0.556 0.000 1.386 39 Q HN 0.313 nan 8.270 nan 0.000 0.443 40 Y N 0.154 120.352 120.300 -0.170 0.000 2.352 40 Y HA 0.508 5.059 4.550 0.002 0.000 0.326 40 Y C -0.353 175.456 175.900 -0.152 0.000 1.166 40 Y CA -0.327 57.815 58.100 0.069 0.000 1.182 40 Y CB 1.071 39.701 38.460 0.283 0.000 1.216 40 Y HN 0.393 nan 8.280 nan 0.000 0.474 41 F N 2.816 123.067 119.950 0.503 0.000 2.540 41 F HA 0.518 5.045 4.527 0.001 0.000 0.317 41 F C -0.968 175.121 175.800 0.480 0.000 1.104 41 F CA -1.007 57.260 58.000 0.446 0.000 0.913 41 F CB 1.652 40.832 39.000 0.299 0.000 1.170 41 F HN 0.190 nan 8.300 nan 0.000 0.450 42 L N 2.587 124.215 121.223 0.675 0.000 2.333 42 L HA 0.708 5.049 4.340 0.001 0.000 0.280 42 L C -0.532 176.568 176.870 0.382 0.000 1.004 42 L CA -0.126 54.987 54.840 0.455 0.000 0.820 42 L CB 1.750 44.013 42.059 0.341 0.000 1.247 42 L HN 0.545 nan 8.230 nan 0.000 0.416 43 S N 6.059 121.933 115.700 0.290 0.000 2.498 43 S HA 0.740 5.211 4.470 0.001 0.000 0.317 43 S C -1.032 173.652 174.600 0.141 0.000 1.090 43 S CA -0.627 57.705 58.200 0.219 0.000 1.089 43 S CB 0.456 63.797 63.200 0.235 0.000 0.997 43 S HN 0.629 nan 8.310 nan 0.000 0.470 44 L N 4.798 126.088 121.223 0.112 0.000 2.333 44 L HA 0.574 4.915 4.340 0.001 0.000 0.280 44 L C 0.718 177.623 176.870 0.058 0.000 1.004 44 L CA -0.388 54.493 54.840 0.069 0.000 0.820 44 L CB 1.851 43.939 42.059 0.048 0.000 1.247 44 L HN 0.757 nan 8.230 nan 0.000 0.416 45 E N 0.281 120.509 120.200 0.048 0.000 2.364 45 E HA 0.026 4.376 4.350 0.001 0.000 0.203 45 E C -0.494 176.130 176.600 0.039 0.000 0.888 45 E CA 0.097 56.523 56.400 0.042 0.000 0.989 45 E CB 0.792 30.516 29.700 0.041 0.000 0.985 45 E HN 0.467 nan 8.360 nan 0.000 0.499 46 D N 0.313 120.735 120.400 0.037 0.000 2.414 46 D HA 0.152 4.792 4.640 0.001 0.000 0.232 46 D C -0.134 176.194 176.300 0.048 0.000 1.070 46 D CA -0.319 53.705 54.000 0.039 0.000 0.839 46 D CB 1.268 42.088 40.800 0.034 0.000 1.079 46 D HN -0.127 nan 8.370 nan 0.000 0.521 47 L N 3.002 124.262 121.223 0.061 0.000 2.592 47 L HA 0.376 4.717 4.340 0.001 0.000 0.227 47 L C 1.801 178.768 176.870 0.162 0.000 1.127 47 L CA 0.659 55.555 54.840 0.093 0.000 0.884 47 L CB -0.864 41.245 42.059 0.084 0.000 1.065 47 L HN 0.757 nan 8.230 nan 0.000 0.457 48 G N 0.425 109.286 108.800 0.102 0.000 2.583 48 G HA2 -0.401 3.560 3.960 0.001 0.000 0.292 48 G HA3 -0.401 3.560 3.960 0.001 0.000 0.292 48 G C 0.897 175.805 174.900 0.014 0.000 1.203 48 G CA 0.673 45.817 45.100 0.073 0.000 0.987 48 G HN 0.459 nan 8.290 nan 0.000 0.554 49 S N 0.252 115.893 115.700 -0.098 0.000 2.634 49 S HA 0.361 4.832 4.470 0.001 0.000 0.221 49 S C 0.584 175.049 174.600 -0.224 0.000 0.952 49 S CA 0.683 58.786 58.200 -0.162 0.000 0.930 49 S CB -0.069 63.018 63.200 -0.188 0.000 0.780 49 S HN 0.804 nan 8.310 nan 0.000 0.498 50 H N 2.106 121.176 119.070 0.000 0.000 2.610 50 H HA 0.372 4.929 4.556 0.001 0.000 0.336 50 H C 0.273 175.603 175.328 0.003 0.000 1.087 50 H CA 0.017 56.065 56.048 -0.000 0.000 1.405 50 H CB 0.662 30.422 29.762 -0.003 0.000 1.460 50 H HN 0.076 nan 8.280 nan 0.000 0.538 51 T N 2.247 116.868 114.554 0.113 0.000 2.928 51 T HA 0.076 4.426 4.350 0.001 0.000 0.305 51 T C 1.524 176.267 174.700 0.072 0.000 1.035 51 T CA 0.129 62.271 62.100 0.069 0.000 1.145 51 T CB 0.911 69.809 68.868 0.049 0.000 0.963 51 T HN 0.822 nan 8.240 nan 0.000 0.545 52 A N 3.268 126.120 122.820 0.055 0.000 1.908 52 A HA -0.120 4.200 4.320 0.001 0.000 0.218 52 A C 2.157 179.764 177.584 0.039 0.000 1.181 52 A CA 1.418 53.483 52.037 0.048 0.000 0.627 52 A CB -0.528 18.499 19.000 0.046 0.000 0.818 52 A HN 0.795 nan 8.150 nan 0.000 0.445 53 E N -0.244 119.979 120.200 0.038 0.000 2.153 53 E HA -0.039 4.312 4.350 0.001 0.000 0.194 53 E C 2.019 178.633 176.600 0.024 0.000 0.988 53 E CA 1.048 57.468 56.400 0.033 0.000 0.811 53 E CB -0.595 29.124 29.700 0.032 0.000 0.746 53 E HN 0.575 nan 8.360 nan 0.000 0.466 54 G N 0.016 108.832 108.800 0.026 0.000 2.403 54 G HA2 -0.175 3.786 3.960 0.001 0.000 0.216 54 G HA3 -0.175 3.786 3.960 0.001 0.000 0.216 54 G C 1.668 176.564 174.900 -0.008 0.000 1.154 54 G CA 0.686 45.797 45.100 0.017 0.000 0.784 54 G HN 0.196 nan 8.290 nan 0.000 0.538 55 V N 0.629 120.536 119.914 -0.013 0.000 2.379 55 V HA -0.135 3.986 4.120 0.001 0.000 0.245 55 V C 2.994 179.042 176.094 -0.077 0.000 1.044 55 V CA 1.273 63.543 62.300 -0.050 0.000 1.036 55 V CB -0.340 31.459 31.823 -0.040 0.000 0.664 55 V HN 0.228 nan 8.190 nan 0.000 0.453 56 V N 0.705 120.587 119.914 -0.053 0.000 2.287 56 V HA -0.313 3.808 4.120 0.001 0.000 0.248 56 V C 2.796 178.838 176.094 -0.085 0.000 1.053 56 V CA 2.169 64.420 62.300 -0.083 0.000 1.027 56 V CB -1.331 30.517 31.823 0.041 0.000 0.646 56 V HN 0.557 nan 8.190 nan 0.000 0.447 57 A N -0.006 122.799 122.820 -0.025 0.000 1.917 57 A HA -0.227 4.094 4.320 0.001 0.000 0.219 57 A C 2.500 180.070 177.584 -0.023 0.000 1.182 57 A CA 2.500 54.530 52.037 -0.011 0.000 0.633 57 A CB -0.851 18.148 19.000 -0.000 0.000 0.819 57 A HN 0.602 nan 8.150 nan 0.000 0.448 58 V N -0.401 119.497 119.914 -0.026 0.000 2.488 58 V HA -0.120 4.001 4.120 0.001 0.000 0.246 58 V C 2.184 178.326 176.094 0.080 0.000 1.046 58 V CA 1.862 64.179 62.300 0.029 0.000 1.053 58 V CB -0.524 31.322 31.823 0.038 0.000 0.679 58 V HN 0.514 nan 8.190 nan 0.000 0.458 59 L N 0.878 122.050 121.223 -0.085 0.000 2.042 59 L HA -0.108 4.233 4.340 0.001 0.000 0.210 59 L C 2.975 179.789 176.870 -0.092 0.000 1.076 59 L CA 1.833 56.560 54.840 -0.187 0.000 0.749 59 L CB -1.011 40.598 42.059 -0.749 0.000 0.893 59 L HN 0.469 nan 8.230 nan 0.000 0.432 60 A N -0.257 122.499 122.820 -0.107 0.000 2.015 60 A HA -0.187 4.134 4.320 0.001 0.000 0.219 60 A C 2.123 179.748 177.584 0.069 0.000 1.163 60 A CA 1.326 53.432 52.037 0.116 0.000 0.646 60 A CB -0.366 18.712 19.000 0.130 0.000 0.806 60 A HN 0.472 nan 8.150 nan 0.000 0.448 61 E N -1.664 118.523 120.200 -0.023 0.000 2.204 61 E HA -0.188 4.163 4.350 0.001 0.000 0.195 61 E C 1.284 177.727 176.600 -0.261 0.000 0.990 61 E CA 1.449 57.721 56.400 -0.214 0.000 0.821 61 E CB -0.187 29.242 29.700 -0.451 0.000 0.750 61 E HN 0.891 nan 8.360 nan 0.000 0.477 62 Y N -0.750 119.619 120.300 0.115 0.000 2.558 62 Y HA 0.266 4.817 4.550 0.001 0.000 0.273 62 Y C 1.292 177.395 175.900 0.339 0.000 1.100 62 Y CA 0.247 58.462 58.100 0.192 0.000 1.276 62 Y CB 0.776 39.320 38.460 0.141 0.000 1.196 62 Y HN -0.047 nan 8.280 nan 0.000 0.527 63 G N -0.895 108.167 108.800 0.437 0.000 3.086 63 G HA2 0.411 4.372 3.960 0.001 0.000 0.282 63 G HA3 0.411 4.372 3.960 0.001 0.000 0.282 63 G C -1.441 173.483 174.900 0.041 0.000 1.343 63 G CA -0.903 44.208 45.100 0.017 0.000 0.895 63 G HN -0.103 nan 8.290 nan 0.000 0.557 64 N N 0.385 118.941 118.700 -0.239 0.000 2.272 64 N HA 0.520 5.260 4.740 0.001 0.000 0.305 64 N C -2.935 172.112 175.510 -0.772 0.000 1.103 64 N CA -1.125 51.742 53.050 -0.305 0.000 0.791 64 N CB 2.307 40.639 38.487 -0.259 0.000 1.356 64 N HN 0.091 nan 8.380 nan 0.000 0.486 65 P HA 0.086 nan 4.420 nan 0.000 0.271 65 P C -0.229 176.786 177.300 -0.475 0.000 1.218 65 P CA 0.084 62.586 63.100 -0.997 0.000 0.780 65 P CB 0.586 31.955 31.700 -0.551 0.000 0.901 66 T N 0.310 114.670 114.554 -0.324 0.000 2.885 66 T HA 0.294 4.645 4.350 0.001 0.000 0.285 66 T C 1.067 175.722 174.700 -0.075 0.000 1.019 66 T CA -0.194 61.841 62.100 -0.109 0.000 1.010 66 T CB 0.700 69.611 68.868 0.071 0.000 1.022 66 T HN 0.207 nan 8.240 nan 0.000 0.466 67 T N 3.416 117.945 114.554 -0.042 0.000 3.035 67 T HA 0.207 4.558 4.350 0.001 0.000 0.259 67 T C 0.757 175.436 174.700 -0.035 0.000 1.078 67 T CA 0.102 62.180 62.100 -0.036 0.000 1.132 67 T CB -0.232 68.621 68.868 -0.024 0.000 0.900 67 T HN 0.292 nan 8.240 nan 0.000 0.480 68 L N 3.263 124.462 121.223 -0.041 0.000 2.485 68 L HA 0.197 4.538 4.340 0.001 0.000 0.275 68 L C 1.310 178.107 176.870 -0.122 0.000 1.207 68 L CA 0.410 55.198 54.840 -0.087 0.000 0.855 68 L CB 0.344 42.299 42.059 -0.172 0.000 1.114 68 L HN 0.285 nan 8.230 nan 0.000 0.485 69 T N -0.338 114.138 114.554 -0.130 0.000 2.874 69 T HA 0.259 4.610 4.350 0.001 0.000 0.281 69 T C 1.251 175.751 174.700 -0.332 0.000 0.994 69 T CA -0.631 61.351 62.100 -0.197 0.000 1.015 69 T CB 0.761 69.574 68.868 -0.091 0.000 1.028 69 T HN 0.417 nan 8.240 nan 0.000 0.523 70 I N 0.869 121.147 120.570 -0.486 0.000 2.454 70 I HA -0.042 4.129 4.170 0.001 0.000 0.254 70 I C 1.562 177.394 176.117 -0.476 0.000 1.156 70 I CA 1.166 62.176 61.300 -0.484 0.000 1.433 70 I CB -0.714 37.033 38.000 -0.420 0.000 1.082 70 I HN 0.747 nan 8.210 nan 0.000 0.432 71 Y N 0.139 120.342 120.300 -0.163 0.000 2.242 71 Y HA -0.129 4.422 4.550 0.001 0.000 0.291 71 Y C 2.733 178.492 175.900 -0.235 0.000 1.137 71 Y CA 1.539 59.539 58.100 -0.167 0.000 1.181 71 Y CB -1.077 37.315 38.460 -0.113 0.000 0.989 71 Y HN 0.138 nan 8.280 nan 0.000 0.527 72 R N 0.593 121.029 120.500 -0.106 0.000 2.090 72 R HA -0.077 4.263 4.340 0.001 0.000 0.228 72 R C 1.890 177.976 176.300 -0.357 0.000 1.110 72 R CA 0.962 56.974 56.100 -0.148 0.000 0.973 72 R CB -0.366 29.908 30.300 -0.043 0.000 0.869 72 R HN 0.359 nan 8.270 nan 0.000 0.440 73 L N 0.642 121.551 121.223 -0.524 0.000 2.017 73 L HA -0.196 4.145 4.340 0.001 0.000 0.208 73 L C 2.609 179.008 176.870 -0.785 0.000 1.073 73 L CA 1.571 55.920 54.840 -0.818 0.000 0.745 73 L CB -0.476 40.906 42.059 -1.129 0.000 0.894 73 L HN 0.283 nan 8.230 nan 0.000 0.432 74 Q N -0.325 119.110 119.800 -0.609 0.000 2.096 74 Q HA -0.279 4.062 4.340 0.001 0.000 0.204 74 Q C 2.118 177.984 176.000 -0.224 0.000 0.982 74 Q CA 1.879 57.530 55.803 -0.254 0.000 0.850 74 Q CB -0.135 28.545 28.738 -0.097 0.000 0.901 74 Q HN 0.362 nan 8.270 nan 0.000 0.422 75 E N -0.095 119.897 120.200 -0.347 0.000 2.047 75 E HA -0.163 4.188 4.350 0.001 0.000 0.191 75 E C 0.937 177.171 176.600 -0.610 0.000 0.987 75 E CA 1.394 57.484 56.400 -0.517 0.000 0.799 75 E CB 0.050 29.306 29.700 -0.739 0.000 0.752 75 E HN 0.431 nan 8.360 nan 0.000 0.449 76 Y N -1.127 118.972 120.300 -0.334 0.000 2.444 76 Y HA 0.422 4.972 4.550 0.001 0.000 0.252 76 Y C 1.126 176.768 175.900 -0.431 0.000 1.091 76 Y CA 0.185 58.047 58.100 -0.396 0.000 1.276 76 Y CB 0.272 38.385 38.460 -0.579 0.000 1.170 76 Y HN 0.027 nan 8.280 nan 0.000 0.517 77 G N 0.657 109.258 108.800 -0.332 0.000 2.537 77 G HA2 0.351 4.312 3.960 0.001 0.000 0.273 77 G HA3 0.351 4.312 3.960 0.001 0.000 0.273 77 G C -0.859 174.161 174.900 0.200 0.000 1.189 77 G CA -0.600 44.454 45.100 -0.076 0.000 0.881 77 G HN -0.042 nan 8.290 nan 0.000 0.535 78 K N 0.923 121.512 120.400 0.315 0.000 2.267 78 K HA 0.297 4.618 4.320 0.001 0.000 0.282 78 K C -0.353 176.403 176.600 0.259 0.000 1.078 78 K CA -0.761 55.682 56.287 0.261 0.000 0.903 78 K CB 0.759 33.403 32.500 0.239 0.000 1.111 78 K HN 0.226 nan 8.250 nan 0.000 0.475 79 L N 7.020 128.339 121.223 0.159 0.000 2.530 79 L HA 0.091 4.432 4.340 0.001 0.000 0.273 79 L C 0.389 177.234 176.870 -0.041 0.000 1.141 79 L CA 0.456 55.251 54.840 -0.075 0.000 0.905 79 L CB -0.011 42.016 42.059 -0.053 0.000 1.202 79 L HN 0.770 nan 8.230 nan 0.000 0.473 80 I N 4.324 124.865 120.570 -0.048 0.000 2.556 80 I HA 0.080 4.251 4.170 0.001 0.000 0.251 80 I C 0.633 176.743 176.117 -0.013 0.000 1.105 80 I CA 0.973 62.284 61.300 0.018 0.000 1.436 80 I CB -0.483 37.590 38.000 0.122 0.000 1.139 80 I HN 0.540 nan 8.210 nan 0.000 0.438 81 M N 0.916 120.490 119.600 -0.043 0.000 2.213 81 M HA 0.232 4.713 4.480 0.001 0.000 0.286 81 M C -0.983 175.273 176.300 -0.073 0.000 1.008 81 M CA -0.406 54.880 55.300 -0.023 0.000 0.937 81 M CB 2.641 35.263 32.600 0.035 0.000 1.600 81 M HN -0.152 nan 8.290 nan 0.000 0.450 82 D N 2.496 122.868 120.400 -0.048 0.000 2.524 82 D HA 0.374 5.015 4.640 0.001 0.000 0.222 82 D C 1.113 177.405 176.300 -0.013 0.000 1.142 82 D CA 0.868 54.841 54.000 -0.045 0.000 0.973 82 D CB 0.399 41.184 40.800 -0.024 0.000 1.025 82 D HN 0.965 nan 8.370 nan 0.000 0.519 83 G N 4.019 112.813 108.800 -0.010 0.000 2.179 83 G HA2 -0.327 3.634 3.960 0.001 0.000 0.260 83 G HA3 -0.327 3.634 3.960 0.001 0.000 0.260 83 G C 0.524 175.427 174.900 0.006 0.000 0.977 83 G CA 0.425 45.530 45.100 0.008 0.000 0.641 83 G HN 0.582 nan 8.290 nan 0.000 0.533 84 N N -0.539 118.163 118.700 0.003 0.000 2.377 84 N HA 0.627 5.368 4.740 0.001 0.000 0.259 84 N C 1.477 176.986 175.510 -0.002 0.000 1.332 84 N CA 1.070 54.121 53.050 0.002 0.000 0.877 84 N CB 0.135 38.629 38.487 0.011 0.000 1.299 84 N HN 0.588 nan 8.380 nan 0.000 0.501 85 A N 0.438 123.253 122.820 -0.007 0.000 1.865 85 A HA -0.111 4.210 4.320 0.001 0.000 0.217 85 A C 1.962 179.517 177.584 -0.049 0.000 1.191 85 A CA 2.005 54.035 52.037 -0.012 0.000 0.623 85 A CB -0.883 18.107 19.000 -0.017 0.000 0.826 85 A HN 0.134 nan 8.150 nan 0.000 0.444 86 V N -0.131 119.736 119.914 -0.077 0.000 2.343 86 V HA -0.251 3.870 4.120 0.001 0.000 0.247 86 V C 2.547 178.584 176.094 -0.096 0.000 1.051 86 V CA 2.425 64.655 62.300 -0.117 0.000 1.036 86 V CB -0.707 31.043 31.823 -0.121 0.000 0.654 86 V HN 0.801 nan 8.190 nan 0.000 0.451 87 E N 0.111 120.273 120.200 -0.063 0.000 2.051 87 E HA -0.201 4.149 4.350 0.001 0.000 0.192 87 E C 2.197 178.760 176.600 -0.062 0.000 0.991 87 E CA 1.924 58.288 56.400 -0.059 0.000 0.799 87 E CB -0.226 29.448 29.700 -0.042 0.000 0.748 87 E HN 0.590 nan 8.360 nan 0.000 0.449 88 T N 0.972 115.514 114.554 -0.020 0.000 2.746 88 T HA -0.129 4.221 4.350 0.001 0.000 0.267 88 T C 1.856 176.605 174.700 0.082 0.000 1.039 88 T CA 1.417 63.544 62.100 0.045 0.000 1.142 88 T CB -0.211 68.738 68.868 0.135 0.000 0.866 88 T HN 0.187 nan 8.240 nan 0.000 0.444 89 I N 0.887 121.463 120.570 0.011 0.000 2.226 89 I HA -0.163 4.008 4.170 0.001 0.000 0.245 89 I C 2.789 178.833 176.117 -0.121 0.000 1.100 89 I CA 1.087 62.329 61.300 -0.097 0.000 1.374 89 I CB -0.330 37.484 38.000 -0.311 0.000 1.057 89 I HN 0.189 nan 8.210 nan 0.000 0.413 90 Q N 0.025 119.760 119.800 -0.107 0.000 2.172 90 Q HA -0.078 4.263 4.340 0.001 0.000 0.200 90 Q C 2.156 178.154 176.000 -0.003 0.000 0.964 90 Q CA 1.339 57.102 55.803 -0.067 0.000 0.855 90 Q CB -0.452 28.233 28.738 -0.088 0.000 0.918 90 Q HN 0.476 nan 8.270 nan 0.000 0.444 91 T N 0.830 115.347 114.554 -0.062 0.000 2.612 91 T HA -0.074 4.277 4.350 0.001 0.000 0.251 91 T C 0.871 175.517 174.700 -0.090 0.000 1.090 91 T CA 0.795 62.799 62.100 -0.159 0.000 1.198 91 T CB -0.416 68.221 68.868 -0.386 0.000 0.878 91 T HN 0.334 nan 8.240 nan 0.000 0.401 92 H N 0.673 119.831 119.070 0.147 0.000 4.154 92 H HA 0.290 4.847 4.556 0.002 0.000 0.224 92 H C -0.643 174.842 175.328 0.261 0.000 1.227 92 H CA 0.276 56.415 56.048 0.152 0.000 1.274 92 H CB -1.211 28.630 29.762 0.131 0.000 1.426 92 H HN 0.182 nan 8.280 nan 0.000 0.788 93 F N 0.000 119.981 119.950 0.052 0.000 2.286 93 F HA 0.000 4.528 4.527 0.001 0.000 0.279 93 F CA 0.000 58.018 58.000 0.030 0.000 1.383 93 F CB 0.000 39.007 39.000 0.011 0.000 1.145 93 F HN 0.000 nan 8.300 nan 0.000 0.574