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 2qjd_1_B DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVKDKNKL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG TREDDGGEYF cGEVEGNTIK DATA SEQUENCE FTSGTRLQF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.124 176.117 0.012 0.000 1.063 3 I CA 0.000 61.302 61.300 0.003 0.000 1.566 3 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 4 K N 5.100 125.511 120.400 0.018 0.000 2.447 4 K HA 0.093 4.414 4.320 0.001 0.000 0.281 4 K C -0.078 176.549 176.600 0.046 0.000 1.031 4 K CA 0.298 56.606 56.287 0.035 0.000 1.019 4 K CB 0.499 33.029 32.500 0.050 0.000 0.918 4 K HN 0.508 nan 8.250 nan 0.000 0.476 5 E N 3.275 123.506 120.200 0.051 0.000 2.392 5 E HA 0.077 4.428 4.350 0.001 0.000 0.264 5 E C -0.545 176.119 176.600 0.108 0.000 1.024 5 E CA -0.087 56.350 56.400 0.063 0.000 0.903 5 E CB 0.509 30.235 29.700 0.042 0.000 0.963 5 E HN 0.456 nan 8.360 nan 0.000 0.432 6 L N 3.546 124.849 121.223 0.133 0.000 2.395 6 L HA 0.154 4.495 4.340 0.001 0.000 0.269 6 L C 0.337 177.339 176.870 0.220 0.000 1.133 6 L CA -0.516 54.448 54.840 0.207 0.000 0.812 6 L CB 0.670 42.867 42.059 0.230 0.000 1.125 6 L HN 0.599 nan 8.230 nan 0.000 0.452 7 H N 2.623 121.782 119.070 0.149 0.000 2.646 7 H HA 0.268 4.824 4.556 0.001 0.000 0.325 7 H C -1.104 174.281 175.328 0.095 0.000 1.075 7 H CA -0.483 55.630 56.048 0.109 0.000 1.421 7 H CB 1.234 31.061 29.762 0.108 0.000 1.461 7 H HN 0.157 nan 8.280 nan 0.000 0.525 8 V N 7.275 127.464 119.914 0.458 0.000 2.350 8 V HA 0.262 4.382 4.120 0.001 0.000 0.276 8 V C 0.131 176.371 176.094 0.243 0.000 1.028 8 V CA -0.616 61.838 62.300 0.257 0.000 0.860 8 V CB 0.946 32.852 31.823 0.138 0.000 0.990 8 V HN 0.655 nan 8.190 nan 0.000 0.453 9 K N 2.795 123.236 120.400 0.067 0.000 2.323 9 K HA 0.567 4.888 4.320 0.001 0.000 0.259 9 K C -0.500 176.039 176.600 -0.102 0.000 0.947 9 K CA -0.521 55.739 56.287 -0.045 0.000 0.819 9 K CB 1.958 34.345 32.500 -0.189 0.000 1.109 9 K HN 0.630 nan 8.250 nan 0.000 0.429 10 T N 2.549 117.042 114.554 -0.101 0.000 2.744 10 T HA 0.344 4.694 4.350 0.001 0.000 0.291 10 T C -0.033 174.528 174.700 -0.231 0.000 0.957 10 T CA -0.756 61.245 62.100 -0.165 0.000 1.002 10 T CB 0.622 69.435 68.868 -0.092 0.000 0.919 10 T HN 0.376 nan 8.240 nan 0.000 0.468 11 V N 0.869 120.530 119.914 -0.421 0.000 3.046 11 V HA 0.741 4.861 4.120 0.001 0.000 0.316 11 V C -0.662 175.225 176.094 -0.346 0.000 1.104 11 V CA -1.368 60.696 62.300 -0.394 0.000 1.006 11 V CB 1.936 33.464 31.823 -0.491 0.000 1.058 11 V HN 0.691 nan 8.190 nan 0.000 0.440 12 K N 0.814 121.147 120.400 -0.111 0.000 2.221 12 K HA 0.532 4.852 4.320 0.001 0.000 0.243 12 K C -0.450 176.286 176.600 0.228 0.000 0.968 12 K CA -0.928 55.406 56.287 0.078 0.000 0.846 12 K CB 2.120 34.645 32.500 0.042 0.000 1.141 12 K HN 0.734 nan 8.250 nan 0.000 0.434 13 R N 0.230 120.906 120.500 0.294 0.000 2.698 13 R HA -0.056 4.285 4.340 0.001 0.000 0.266 13 R C 0.756 177.112 176.300 0.092 0.000 1.026 13 R CA 1.802 58.024 56.100 0.204 0.000 1.102 13 R CB -0.067 30.273 30.300 0.065 0.000 0.978 13 R HN 0.946 nan 8.270 nan 0.000 0.436 14 G N 2.093 110.925 108.800 0.052 0.000 2.228 14 G HA2 -0.342 3.619 3.960 0.001 0.000 0.270 14 G HA3 -0.342 3.619 3.960 0.001 0.000 0.270 14 G C 0.034 174.935 174.900 0.003 0.000 0.976 14 G CA 0.918 46.025 45.100 0.012 0.000 0.636 14 G HN 0.716 nan 8.290 nan 0.000 0.542 15 E N 0.422 120.631 120.200 0.014 0.000 2.416 15 E HA 0.367 4.717 4.350 0.001 0.000 0.254 15 E C 0.042 176.609 176.600 -0.055 0.000 1.241 15 E CA -0.342 56.043 56.400 -0.026 0.000 0.969 15 E CB 0.260 29.935 29.700 -0.042 0.000 0.999 15 E HN 0.297 nan 8.360 nan 0.000 0.481 16 N N 0.007 118.661 118.700 -0.077 0.000 2.405 16 N HA 0.351 5.092 4.740 0.001 0.000 0.299 16 N C -1.165 174.262 175.510 -0.138 0.000 1.075 16 N CA -0.412 52.572 53.050 -0.110 0.000 0.884 16 N CB 1.755 40.185 38.487 -0.095 0.000 1.194 16 N HN 0.079 nan 8.380 nan 0.000 0.491 17 V N 0.614 120.414 119.914 -0.190 0.000 2.769 17 V HA 0.565 4.686 4.120 0.001 0.000 0.312 17 V C -0.001 175.946 176.094 -0.246 0.000 1.061 17 V CA -0.595 61.572 62.300 -0.221 0.000 0.931 17 V CB 2.219 33.877 31.823 -0.274 0.000 1.010 17 V HN 0.602 nan 8.190 nan 0.000 0.433 18 T N 4.947 119.368 114.554 -0.221 0.000 2.824 18 T HA 0.658 5.009 4.350 0.001 0.000 0.282 18 T C -0.526 174.039 174.700 -0.224 0.000 0.993 18 T CA -0.335 61.637 62.100 -0.214 0.000 0.967 18 T CB 1.176 69.963 68.868 -0.135 0.000 0.960 18 T HN 0.500 nan 8.240 nan 0.000 0.441 19 M N 2.771 122.204 119.600 -0.279 0.000 2.311 19 M HA 0.402 4.883 4.480 0.001 0.000 0.325 19 M C -0.169 176.162 176.300 0.051 0.000 1.061 19 M CA -0.688 54.495 55.300 -0.196 0.000 0.957 19 M CB 2.063 34.414 32.600 -0.415 0.000 1.646 19 M HN 0.492 nan 8.290 nan 0.000 0.434 20 E N 1.256 121.599 120.200 0.239 0.000 2.277 20 E HA 0.545 4.895 4.350 0.001 0.000 0.274 20 E C -1.251 175.637 176.600 0.481 0.000 1.022 20 E CA -0.702 55.890 56.400 0.321 0.000 0.853 20 E CB 2.272 32.096 29.700 0.206 0.000 1.086 20 E HN 0.623 nan 8.360 nan 0.000 0.397 21 c N 2.112 120.960 118.600 0.413 0.000 2.752 21 c HA 0.339 4.910 4.570 0.001 0.000 0.360 21 c C -0.361 173.884 174.090 0.257 0.000 1.081 21 c CA -0.482 56.033 56.329 0.310 0.000 1.272 21 c CB 1.001 43.680 42.510 0.281 0.000 1.754 21 c HN 0.758 nan 8.230 nan 0.000 0.483 22 S N 5.151 120.948 115.700 0.162 0.000 2.537 22 S HA 0.438 4.909 4.470 0.001 0.000 0.275 22 S C 0.978 175.625 174.600 0.078 0.000 1.272 22 S CA -0.487 57.784 58.200 0.118 0.000 1.050 22 S CB 0.686 63.933 63.200 0.079 0.000 0.961 22 S HN 0.795 nan 8.310 nan 0.000 0.496 23 M N 3.665 123.307 119.600 0.069 0.000 2.495 23 M HA 0.027 4.508 4.480 0.001 0.000 0.237 23 M C 2.078 178.362 176.300 -0.027 0.000 1.131 23 M CA 0.320 55.619 55.300 -0.001 0.000 1.032 23 M CB -0.964 31.648 32.600 0.021 0.000 1.513 23 M HN 0.867 nan 8.290 nan 0.000 0.488 24 S N 0.673 116.372 115.700 -0.002 0.000 2.465 24 S HA -0.117 4.354 4.470 0.001 0.000 0.241 24 S C 1.507 176.091 174.600 -0.026 0.000 1.000 24 S CA 1.085 59.281 58.200 -0.007 0.000 0.964 24 S CB -0.062 63.143 63.200 0.009 0.000 0.763 24 S HN 0.523 nan 8.310 nan 0.000 0.512 25 K N 0.177 120.552 120.400 -0.043 0.000 2.520 25 K HA 0.325 4.646 4.320 0.001 0.000 0.206 25 K C -0.844 175.708 176.600 -0.081 0.000 1.122 25 K CA -0.127 56.128 56.287 -0.053 0.000 1.045 25 K CB 1.523 33.996 32.500 -0.045 0.000 0.932 25 K HN 0.143 nan 8.250 nan 0.000 0.571 26 V N 3.416 123.267 119.914 -0.104 0.000 2.434 26 V HA -0.093 4.028 4.120 0.001 0.000 0.281 26 V C 1.614 177.623 176.094 -0.143 0.000 1.005 26 V CA 0.657 62.867 62.300 -0.149 0.000 1.089 26 V CB 0.430 32.126 31.823 -0.212 0.000 0.978 26 V HN 0.299 nan 8.190 nan 0.000 0.474 27 K N 3.701 124.023 120.400 -0.130 0.000 1.969 27 K HA -0.170 4.151 4.320 0.001 0.000 0.223 27 K C 0.731 177.243 176.600 -0.147 0.000 1.048 27 K CA 1.966 58.181 56.287 -0.120 0.000 0.983 27 K CB 0.047 32.484 32.500 -0.104 0.000 0.738 27 K HN 0.785 nan 8.250 nan 0.000 0.446 28 D N 0.187 120.487 120.400 -0.167 0.000 2.441 28 D HA 0.145 4.786 4.640 0.001 0.000 0.231 28 D C 0.252 176.386 176.300 -0.276 0.000 1.073 28 D CA -0.067 53.821 54.000 -0.187 0.000 0.850 28 D CB 1.411 42.128 40.800 -0.138 0.000 1.062 28 D HN 0.080 nan 8.370 nan 0.000 0.524 29 K N 2.070 122.230 120.400 -0.401 0.000 2.160 29 K HA -0.129 4.192 4.320 0.001 0.000 0.206 29 K C 1.409 177.630 176.600 -0.631 0.000 1.047 29 K CA 0.837 56.704 56.287 -0.700 0.000 0.930 29 K CB 0.085 31.892 32.500 -1.154 0.000 0.720 29 K HN 0.457 nan 8.250 nan 0.000 0.450 30 N N 0.569 119.069 118.700 -0.333 0.000 2.443 30 N HA -0.119 4.621 4.740 0.001 0.000 0.184 30 N C 1.101 176.559 175.510 -0.087 0.000 1.037 30 N CA 0.809 53.826 53.050 -0.055 0.000 0.896 30 N CB 0.163 38.646 38.487 -0.007 0.000 0.959 30 N HN 0.127 nan 8.380 nan 0.000 0.442 31 K N 0.672 120.972 120.400 -0.167 0.000 2.418 31 K HA 0.127 4.448 4.320 0.001 0.000 0.195 31 K C 0.710 177.210 176.600 -0.168 0.000 1.035 31 K CA -0.024 56.172 56.287 -0.152 0.000 1.003 31 K CB 0.055 32.460 32.500 -0.157 0.000 0.793 31 K HN 0.223 nan 8.250 nan 0.000 0.494 32 L N 1.472 122.540 121.223 -0.258 0.000 2.367 32 L HA 0.192 4.532 4.340 0.001 0.000 0.275 32 L C 0.106 176.921 176.870 -0.091 0.000 1.129 32 L CA -0.398 54.249 54.840 -0.320 0.000 0.839 32 L CB 0.873 42.449 42.059 -0.806 0.000 1.133 32 L HN 0.005 nan 8.230 nan 0.000 0.453 33 A N 3.690 126.586 122.820 0.127 0.000 2.594 33 A HA 0.604 4.925 4.320 0.001 0.000 0.291 33 A C -2.052 175.678 177.584 0.244 0.000 1.105 33 A CA -0.577 51.609 52.037 0.248 0.000 0.694 33 A CB 0.900 19.903 19.000 0.004 0.000 1.291 33 A HN 0.675 nan 8.150 nan 0.000 0.410 34 W N 0.195 121.496 121.300 0.003 0.000 2.417 34 W HA 0.635 5.296 4.660 0.001 0.000 0.317 34 W C -0.956 175.419 176.519 -0.240 0.000 1.121 34 W CA 0.433 57.742 57.345 -0.060 0.000 1.208 34 W CB 1.222 30.477 29.460 -0.342 0.000 1.253 34 W HN 0.590 nan 8.180 nan 0.000 0.533 35 Y N 2.305 122.948 120.300 0.571 0.000 2.377 35 Y HA 0.442 4.993 4.550 0.001 0.000 0.339 35 Y C 0.199 176.322 175.900 0.371 0.000 1.011 35 Y CA -1.281 57.115 58.100 0.493 0.000 1.093 35 Y CB 1.624 40.382 38.460 0.496 0.000 1.201 35 Y HN 0.239 nan 8.280 nan 0.000 0.455 36 R N 2.693 123.411 120.500 0.362 0.000 2.393 36 R HA 0.327 4.667 4.340 0.001 0.000 0.310 36 R C -1.093 175.093 176.300 -0.189 0.000 0.968 36 R CA -0.510 55.495 56.100 -0.159 0.000 0.867 36 R CB 0.989 31.041 30.300 -0.414 0.000 1.124 36 R HN 0.708 nan 8.270 nan 0.000 0.450 37 Q N 3.404 122.976 119.800 -0.380 0.000 2.464 37 Q HA 0.248 4.589 4.340 0.001 0.000 0.256 37 Q C -1.129 174.766 176.000 -0.176 0.000 1.020 37 Q CA -0.389 55.307 55.803 -0.179 0.000 0.716 37 Q CB 1.607 30.320 28.738 -0.042 0.000 1.230 37 Q HN 0.772 nan 8.270 nan 0.000 0.494 38 S N 2.277 117.902 115.700 -0.125 0.000 2.584 38 S HA 0.185 4.655 4.470 0.001 0.000 0.270 38 S C -0.057 174.563 174.600 0.033 0.000 1.346 38 S CA -0.372 57.803 58.200 -0.040 0.000 1.018 38 S CB 0.259 63.444 63.200 -0.024 0.000 0.899 38 S HN 0.533 nan 8.310 nan 0.000 0.542 39 F N 1.956 121.896 119.950 -0.018 0.000 2.608 39 F HA 0.367 4.895 4.527 0.001 0.000 0.380 39 F C 1.472 177.276 175.800 0.006 0.000 1.083 39 F CA 1.339 59.342 58.000 0.006 0.000 1.266 39 F CB -0.210 38.799 39.000 0.016 0.000 1.076 39 F HN 0.793 nan 8.300 nan 0.000 0.574 40 G N 2.988 111.419 108.800 -0.616 0.000 2.176 40 G HA2 -0.277 3.683 3.960 0.001 0.000 0.253 40 G HA3 -0.277 3.683 3.960 0.001 0.000 0.253 40 G C -0.016 174.787 174.900 -0.163 0.000 0.979 40 G CA 0.227 45.125 45.100 -0.336 0.000 0.641 40 G HN 0.688 nan 8.290 nan 0.000 0.530 41 K N -0.717 119.604 120.400 -0.133 0.000 2.400 41 K HA 0.760 5.081 4.320 0.001 0.000 0.246 41 K C 0.106 176.685 176.600 -0.034 0.000 0.995 41 K CA -0.664 55.588 56.287 -0.058 0.000 0.840 41 K CB 2.580 35.061 32.500 -0.031 0.000 1.293 41 K HN 0.130 nan 8.250 nan 0.000 0.445 42 V N 3.273 123.190 119.914 0.005 0.000 2.834 42 V HA 0.285 4.406 4.120 0.001 0.000 0.301 42 V C -2.124 174.022 176.094 0.087 0.000 1.066 42 V CA -1.837 60.488 62.300 0.043 0.000 1.052 42 V CB 1.254 33.108 31.823 0.051 0.000 1.021 42 V HN 0.680 nan 8.190 nan 0.000 0.480 43 P HA 0.299 nan 4.420 nan 0.000 0.272 43 P C -1.308 176.170 177.300 0.296 0.000 1.223 43 P CA -0.229 63.007 63.100 0.226 0.000 0.784 43 P CB 0.450 32.345 31.700 0.326 0.000 0.923 44 Q N 1.010 121.005 119.800 0.326 0.000 2.305 44 Q HA 0.351 4.691 4.340 0.001 0.000 0.271 44 Q C -1.440 174.747 176.000 0.312 0.000 1.046 44 Q CA -0.957 55.035 55.803 0.316 0.000 0.798 44 Q CB 1.143 29.979 28.738 0.163 0.000 1.286 44 Q HN 0.460 nan 8.270 nan 0.000 0.435 45 Y N 4.277 124.633 120.300 0.093 0.000 2.425 45 Y HA 0.307 4.858 4.550 0.001 0.000 0.331 45 Y C -0.413 175.451 175.900 -0.059 0.000 1.157 45 Y CA -0.005 57.874 58.100 -0.368 0.000 1.372 45 Y CB 0.385 38.557 38.460 -0.481 0.000 1.253 45 Y HN 0.710 nan 8.280 nan 0.000 0.536 46 F N 2.942 122.524 119.950 -0.613 0.000 2.876 46 F HA 0.520 5.048 4.527 0.001 0.000 0.344 46 F C -1.227 174.219 175.800 -0.589 0.000 1.029 46 F CA -0.272 57.258 58.000 -0.782 0.000 1.154 46 F CB 0.174 38.631 39.000 -0.904 0.000 1.040 46 F HN 0.458 nan 8.300 nan 0.000 0.576 47 V N 2.935 122.318 119.914 -0.885 0.000 2.851 47 V HA 0.647 4.767 4.120 0.001 0.000 0.307 47 V C -1.344 174.737 176.094 -0.022 0.000 1.129 47 V CA -0.813 61.192 62.300 -0.493 0.000 0.932 47 V CB 2.303 33.620 31.823 -0.843 0.000 1.024 47 V HN 0.459 nan 8.190 nan 0.000 0.426 48 R N 4.258 124.869 120.500 0.185 0.000 2.854 48 R HA 0.554 4.894 4.340 0.001 0.000 0.271 48 R C -0.942 175.642 176.300 0.474 0.000 0.994 48 R CA -0.841 55.473 56.100 0.355 0.000 0.945 48 R CB 1.432 31.863 30.300 0.219 0.000 1.194 48 R HN 0.688 nan 8.270 nan 0.000 0.476 49 Y N 1.428 122.008 120.300 0.467 0.000 2.895 49 Y HA -0.075 4.476 4.550 0.001 0.000 0.334 49 Y C -1.034 175.039 175.900 0.288 0.000 1.261 49 Y CA 0.844 59.140 58.100 0.327 0.000 1.560 49 Y CB 0.254 38.655 38.460 -0.099 0.000 1.253 49 Y HN 0.568 nan 8.280 nan 0.000 0.582 50 Y N 3.147 123.118 120.300 -0.549 0.000 2.512 50 Y HA 0.287 4.838 4.550 0.001 0.000 0.348 50 Y C 0.526 176.047 175.900 -0.632 0.000 0.990 50 Y CA -1.245 56.628 58.100 -0.379 0.000 1.033 50 Y CB 2.061 40.390 38.460 -0.219 0.000 1.259 50 Y HN 0.571 nan 8.280 nan 0.000 0.461 51 S N 1.939 117.304 115.700 -0.559 0.000 3.009 51 S HA 0.032 4.503 4.470 0.001 0.000 0.243 51 S C 0.438 174.894 174.600 -0.239 0.000 1.012 51 S CA 0.249 58.273 58.200 -0.293 0.000 1.113 51 S CB -0.522 62.546 63.200 -0.220 0.000 0.827 51 S HN 0.525 nan 8.310 nan 0.000 0.495 52 S N 0.833 116.419 115.700 -0.191 0.000 2.690 52 S HA 0.343 4.813 4.470 0.001 0.000 0.285 52 S C 1.276 175.857 174.600 -0.032 0.000 1.135 52 S CA -0.640 57.533 58.200 -0.046 0.000 1.020 52 S CB 0.638 63.905 63.200 0.112 0.000 1.159 52 S HN 0.320 nan 8.310 nan 0.000 0.534 53 N N 0.648 119.343 118.700 -0.010 0.000 2.290 53 N HA -0.030 4.710 4.740 0.001 0.000 0.179 53 N C 1.957 177.477 175.510 0.017 0.000 1.016 53 N CA 1.481 54.536 53.050 0.008 0.000 0.871 53 N CB -0.399 38.095 38.487 0.012 0.000 0.987 53 N HN 0.555 nan 8.380 nan 0.000 0.431 54 S N -1.080 114.605 115.700 -0.024 0.000 2.387 54 S HA 0.102 4.572 4.470 0.001 0.000 0.226 54 S C 1.443 176.083 174.600 0.065 0.000 1.026 54 S CA 1.224 59.411 58.200 -0.022 0.000 0.972 54 S CB -0.343 62.718 63.200 -0.230 0.000 0.814 54 S HN 0.421 nan 8.310 nan 0.000 0.477 55 G N 0.341 109.119 108.800 -0.038 0.000 2.131 55 G HA2 -0.108 3.853 3.960 0.001 0.000 0.201 55 G HA3 -0.108 3.853 3.960 0.001 0.000 0.201 55 G C -0.199 174.712 174.900 0.018 0.000 1.000 55 G CA 0.134 45.197 45.100 -0.062 0.000 0.680 55 G HN 1.471 nan 8.290 nan 0.000 0.514 56 Y N -2.658 117.585 120.300 -0.095 0.000 2.662 56 Y HA 0.780 5.331 4.550 0.001 0.000 0.334 56 Y C -0.932 174.837 175.900 -0.219 0.000 1.185 56 Y CA -1.375 56.662 58.100 -0.105 0.000 1.074 56 Y CB 0.868 39.222 38.460 -0.176 0.000 1.330 56 Y HN 0.301 nan 8.280 nan 0.000 0.458 57 K N 2.281 122.592 120.400 -0.148 0.000 2.513 57 K HA 0.613 4.933 4.320 0.001 0.000 0.251 57 K C -2.049 174.425 176.600 -0.211 0.000 0.939 57 K CA -0.502 55.588 56.287 -0.327 0.000 0.793 57 K CB 1.404 33.568 32.500 -0.561 0.000 1.241 57 K HN 0.568 nan 8.250 nan 0.000 0.431 58 F N 1.957 121.933 119.950 0.043 0.000 2.406 58 F HA 0.422 4.949 4.527 0.001 0.000 0.327 58 F C 0.922 176.727 175.800 0.007 0.000 1.153 58 F CA -0.024 58.011 58.000 0.059 0.000 1.218 58 F CB 1.023 40.143 39.000 0.201 0.000 1.215 58 F HN 0.620 nan 8.300 nan 0.000 0.570 59 A N 1.742 124.621 122.820 0.098 0.000 2.450 59 A HA 0.127 4.448 4.320 0.001 0.000 0.255 59 A C 0.293 177.941 177.584 0.108 0.000 1.096 59 A CA -0.528 51.461 52.037 -0.079 0.000 0.778 59 A CB -0.178 18.491 19.000 -0.551 0.000 1.031 59 A HN 0.764 nan 8.150 nan 0.000 0.494 60 E N 1.286 121.550 120.200 0.106 0.000 2.820 60 E HA 0.135 4.485 4.350 0.001 0.000 0.251 60 E C 1.325 177.973 176.600 0.080 0.000 0.944 60 E CA 1.415 57.872 56.400 0.095 0.000 0.955 60 E CB -0.073 29.682 29.700 0.092 0.000 0.904 60 E HN 1.422 nan 8.360 nan 0.000 0.513 61 G N 4.236 113.075 108.800 0.065 0.000 2.258 61 G HA2 -0.321 3.640 3.960 0.001 0.000 0.233 61 G HA3 -0.321 3.640 3.960 0.001 0.000 0.233 61 G C -0.016 174.909 174.900 0.041 0.000 1.006 61 G CA 0.054 45.178 45.100 0.039 0.000 0.620 61 G HN 0.565 nan 8.290 nan 0.000 0.511 62 F N 2.726 122.643 119.950 -0.055 0.000 2.445 62 F HA 0.640 5.168 4.527 0.001 0.000 0.359 62 F C 0.485 176.192 175.800 -0.155 0.000 1.101 62 F CA -0.136 57.803 58.000 -0.100 0.000 1.177 62 F CB 0.732 39.712 39.000 -0.032 0.000 1.110 62 F HN -0.089 nan 8.300 nan 0.000 0.522 63 K N 5.238 125.208 120.400 -0.717 0.000 2.664 63 K HA 0.179 4.499 4.320 0.001 0.000 0.234 63 K C -1.757 174.380 176.600 -0.771 0.000 0.980 63 K CA -0.528 55.420 56.287 -0.564 0.000 0.996 63 K CB 1.004 33.323 32.500 -0.302 0.000 1.190 63 K HN 0.531 nan 8.250 nan 0.000 0.479 64 D N 1.275 121.171 120.400 -0.839 0.000 2.319 64 D HA 0.012 4.653 4.640 0.001 0.000 0.237 64 D C 0.713 176.908 176.300 -0.176 0.000 1.353 64 D CA -0.183 53.528 54.000 -0.481 0.000 0.992 64 D CB 1.242 41.740 40.800 -0.503 0.000 1.368 64 D HN 0.391 nan 8.370 nan 0.000 0.564 65 S N 2.700 118.329 115.700 -0.119 0.000 2.515 65 S HA -0.080 4.391 4.470 0.001 0.000 0.231 65 S C 1.562 176.190 174.600 0.048 0.000 0.987 65 S CA 0.216 58.394 58.200 -0.036 0.000 0.936 65 S CB -0.060 63.117 63.200 -0.038 0.000 0.766 65 S HN 0.451 nan 8.310 nan 0.000 0.528 66 R N -0.197 120.335 120.500 0.053 0.000 2.241 66 R HA 0.144 4.485 4.340 0.001 0.000 0.224 66 R C -0.416 175.849 176.300 -0.059 0.000 1.101 66 R CA 0.526 56.619 56.100 -0.012 0.000 0.995 66 R CB -0.259 29.989 30.300 -0.087 0.000 0.870 66 R HN 0.420 nan 8.270 nan 0.000 0.463 67 F N 0.403 120.397 119.950 0.074 0.000 2.399 67 F HA 0.201 4.729 4.527 0.001 0.000 0.334 67 F C 0.768 176.737 175.800 0.281 0.000 1.097 67 F CA -0.233 57.876 58.000 0.182 0.000 1.076 67 F CB 1.557 40.789 39.000 0.387 0.000 1.162 67 F HN -0.094 nan 8.300 nan 0.000 0.495 68 S N 2.885 118.771 115.700 0.310 0.000 2.688 68 S HA 0.783 5.254 4.470 0.001 0.000 0.275 68 S C -1.132 173.264 174.600 -0.340 0.000 1.175 68 S CA -1.103 57.175 58.200 0.130 0.000 0.818 68 S CB 1.936 65.222 63.200 0.142 0.000 1.157 68 S HN 0.531 nan 8.310 nan 0.000 0.482 69 M N 1.056 120.131 119.600 -0.874 0.000 2.518 69 M HA 0.452 4.932 4.480 0.001 0.000 0.300 69 M C -1.244 174.856 176.300 -0.334 0.000 1.175 69 M CA -0.429 54.406 55.300 -0.776 0.000 0.890 69 M CB 2.827 34.709 32.600 -1.197 0.000 1.710 69 M HN 0.773 nan 8.290 nan 0.000 0.453 70 T N 2.343 116.792 114.554 -0.175 0.000 2.832 70 T HA 0.437 4.788 4.350 0.001 0.000 0.313 70 T C -0.461 174.274 174.700 0.057 0.000 1.035 70 T CA -0.433 61.658 62.100 -0.015 0.000 0.950 70 T CB 0.179 69.046 68.868 -0.001 0.000 0.984 70 T HN 0.347 nan 8.240 nan 0.000 0.486 71 V N 5.947 125.953 119.914 0.153 0.000 2.311 71 V HA 0.415 4.535 4.120 0.001 0.000 0.275 71 V C 0.198 176.436 176.094 0.240 0.000 1.022 71 V CA -0.880 61.589 62.300 0.282 0.000 0.830 71 V CB 0.393 32.463 31.823 0.412 0.000 1.012 71 V HN 0.922 nan 8.190 nan 0.000 0.452 72 N N 2.588 121.419 118.700 0.218 0.000 3.470 72 N HA 0.330 5.071 4.740 0.001 0.000 0.361 72 N C 0.197 175.806 175.510 0.164 0.000 1.536 72 N CA -0.608 52.544 53.050 0.170 0.000 0.642 72 N CB 0.745 39.305 38.487 0.121 0.000 2.002 72 N HN 0.220 nan 8.380 nan 0.000 0.620 73 D N -1.931 118.537 120.400 0.113 0.000 2.360 73 D HA 0.142 4.783 4.640 0.001 0.000 0.210 73 D C 0.479 176.819 176.300 0.066 0.000 1.047 73 D CA 0.373 54.422 54.000 0.082 0.000 0.854 73 D CB 0.344 41.179 40.800 0.058 0.000 0.936 73 D HN 0.409 nan 8.370 nan 0.000 0.514 74 Q N -0.244 119.606 119.800 0.083 0.000 2.317 74 Q HA 0.286 4.627 4.340 0.001 0.000 0.220 74 Q C -0.095 175.972 176.000 0.113 0.000 0.873 74 Q CA 0.371 56.221 55.803 0.079 0.000 0.936 74 Q CB 1.052 29.831 28.738 0.068 0.000 1.105 74 Q HN -0.089 nan 8.270 nan 0.000 0.520 75 K N 0.069 120.564 120.400 0.159 0.000 2.541 75 K HA 0.324 4.644 4.320 0.001 0.000 0.250 75 K C -1.568 175.231 176.600 0.332 0.000 0.950 75 K CA -0.549 55.860 56.287 0.204 0.000 0.805 75 K CB 1.243 33.835 32.500 0.153 0.000 1.166 75 K HN -0.066 nan 8.250 nan 0.000 0.430 76 F N 3.240 123.290 119.950 0.166 0.000 2.831 76 F HA 0.264 4.791 4.527 0.001 0.000 0.355 76 F C -0.669 175.355 175.800 0.372 0.000 1.341 76 F CA -0.870 57.269 58.000 0.232 0.000 1.201 76 F CB 0.242 39.352 39.000 0.184 0.000 1.058 76 F HN 0.422 nan 8.300 nan 0.000 0.514 77 D N 2.030 122.511 120.400 0.135 0.000 2.345 77 D HA 0.187 4.827 4.640 0.001 0.000 0.247 77 D C -0.422 175.726 176.300 -0.252 0.000 1.108 77 D CA 0.110 54.132 54.000 0.037 0.000 0.894 77 D CB 1.867 42.674 40.800 0.011 0.000 1.203 77 D HN 0.244 nan 8.370 nan 0.000 0.430 78 L N 2.282 123.221 121.223 -0.473 0.000 2.295 78 L HA 0.357 4.698 4.340 0.001 0.000 0.285 78 L C -0.790 175.805 176.870 -0.460 0.000 1.035 78 L CA -0.301 54.123 54.840 -0.693 0.000 0.806 78 L CB 0.830 42.080 42.059 -1.348 0.000 1.214 78 L HN 0.280 nan 8.230 nan 0.000 0.426 79 N N 4.876 123.373 118.700 -0.338 0.000 2.272 79 N HA 0.743 5.483 4.740 0.001 0.000 0.305 79 N C -1.436 173.860 175.510 -0.357 0.000 1.103 79 N CA -0.602 52.273 53.050 -0.292 0.000 0.791 79 N CB 2.056 40.426 38.487 -0.195 0.000 1.356 79 N HN 0.435 nan 8.380 nan 0.000 0.486 80 I N 1.174 121.494 120.570 -0.418 0.000 2.545 80 I HA 0.432 4.602 4.170 0.001 0.000 0.292 80 I C -0.821 175.119 176.117 -0.295 0.000 1.040 80 I CA -0.666 60.319 61.300 -0.524 0.000 1.068 80 I CB 2.018 39.608 38.000 -0.682 0.000 1.251 80 I HN 0.328 nan 8.210 nan 0.000 0.424 81 I N 4.734 125.167 120.570 -0.228 0.000 2.339 81 I HA 0.435 4.606 4.170 0.001 0.000 0.290 81 I C 0.640 176.683 176.117 -0.123 0.000 0.994 81 I CA -0.191 61.027 61.300 -0.138 0.000 1.191 81 I CB 1.516 39.463 38.000 -0.088 0.000 1.343 81 I HN 0.920 nan 8.210 nan 0.000 0.458 82 G N 3.724 112.468 108.800 -0.093 0.000 2.470 82 G HA2 -0.218 3.743 3.960 0.001 0.000 0.286 82 G HA3 -0.218 3.743 3.960 0.001 0.000 0.286 82 G C 0.108 174.968 174.900 -0.066 0.000 1.115 82 G CA 0.137 45.197 45.100 -0.067 0.000 1.122 82 G HN 0.645 nan 8.290 nan 0.000 0.522 83 T N -0.189 114.343 114.554 -0.037 0.000 2.926 83 T HA 0.558 4.909 4.350 0.001 0.000 0.307 83 T C 0.944 175.669 174.700 0.041 0.000 1.059 83 T CA 0.792 62.907 62.100 0.025 0.000 1.122 83 T CB 0.213 69.143 68.868 0.103 0.000 0.972 83 T HN 1.071 nan 8.240 nan 0.000 0.545 84 R N 2.401 122.862 120.500 -0.064 0.000 2.888 84 R HA 0.518 4.859 4.340 0.001 0.000 0.264 84 R C 0.818 176.642 176.300 -0.794 0.000 1.045 84 R CA -0.942 54.988 56.100 -0.282 0.000 0.962 84 R CB 0.857 31.050 30.300 -0.178 0.000 1.210 84 R HN 0.501 nan 8.270 nan 0.000 0.479 85 E N 0.400 120.018 120.200 -0.970 0.000 2.118 85 E HA -0.232 4.119 4.350 0.001 0.000 0.195 85 E C 0.852 177.099 176.600 -0.589 0.000 0.992 85 E CA 1.925 57.588 56.400 -1.227 0.000 0.804 85 E CB -0.026 29.340 29.700 -0.557 0.000 0.741 85 E HN 0.730 nan 8.360 nan 0.000 0.458 86 D N 0.442 120.655 120.400 -0.311 0.000 2.371 86 D HA -0.136 4.504 4.640 0.001 0.000 0.234 86 D C 0.465 176.759 176.300 -0.009 0.000 1.049 86 D CA 0.523 54.449 54.000 -0.124 0.000 0.907 86 D CB -0.095 40.653 40.800 -0.087 0.000 0.891 86 D HN 0.046 nan 8.370 nan 0.000 0.531 87 D N 0.616 121.038 120.400 0.036 0.000 2.363 87 D HA 0.060 4.700 4.640 0.001 0.000 0.220 87 D C 1.222 177.762 176.300 0.400 0.000 0.994 87 D CA 0.318 54.480 54.000 0.269 0.000 0.890 87 D CB -0.259 40.707 40.800 0.277 0.000 0.906 87 D HN 0.307 nan 8.370 nan 0.000 0.530 88 G N -0.332 108.676 108.800 0.347 0.000 2.491 88 G HA2 0.428 4.389 3.960 0.001 0.000 0.238 88 G HA3 0.428 4.389 3.960 0.001 0.000 0.238 88 G C 0.622 175.653 174.900 0.217 0.000 1.277 88 G CA 0.444 45.777 45.100 0.387 0.000 0.851 88 G HN 0.368 nan 8.290 nan 0.000 0.573 89 G N 0.904 109.820 108.800 0.194 0.000 2.293 89 G HA2 0.197 4.157 3.960 0.001 0.000 0.282 89 G HA3 0.197 4.157 3.960 0.001 0.000 0.282 89 G C -0.921 174.008 174.900 0.049 0.000 1.299 89 G CA -0.637 44.510 45.100 0.079 0.000 1.018 89 G HN 0.768 nan 8.290 nan 0.000 0.478 90 E N -0.934 119.161 120.200 -0.176 0.000 2.277 90 E HA 0.666 5.017 4.350 0.001 0.000 0.266 90 E C -1.662 174.568 176.600 -0.618 0.000 0.901 90 E CA -0.635 55.647 56.400 -0.197 0.000 0.782 90 E CB 2.385 32.015 29.700 -0.117 0.000 1.228 90 E HN 0.452 nan 8.360 nan 0.000 0.424 91 Y N 0.868 120.972 120.300 -0.327 0.000 2.421 91 Y HA 0.465 5.016 4.550 0.001 0.000 0.339 91 Y C -1.004 174.939 175.900 0.072 0.000 0.996 91 Y CA -0.970 57.083 58.100 -0.079 0.000 1.046 91 Y CB 1.233 39.822 38.460 0.216 0.000 1.226 91 Y HN 0.373 nan 8.280 nan 0.000 0.445 92 F N 1.139 121.495 119.950 0.677 0.000 2.551 92 F HA 0.530 5.057 4.527 0.001 0.000 0.316 92 F C -0.393 175.503 175.800 0.161 0.000 1.089 92 F CA -1.704 56.487 58.000 0.318 0.000 0.915 92 F CB 1.150 40.081 39.000 -0.114 0.000 1.186 92 F HN 0.390 nan 8.300 nan 0.000 0.456 93 c N 2.360 120.921 118.600 -0.065 0.000 2.265 93 c HA 0.839 5.410 4.570 0.001 0.000 0.332 93 c C 0.404 174.580 174.090 0.144 0.000 1.248 93 c CA -0.203 55.873 56.329 -0.423 0.000 1.727 93 c CB -0.991 41.043 42.510 -0.794 0.000 2.348 93 c HN 0.963 nan 8.230 nan 0.000 0.519 94 G N 4.287 113.234 108.800 0.244 0.000 2.470 94 G HA2 0.481 4.442 3.960 0.001 0.000 0.320 94 G HA3 0.481 4.442 3.960 0.001 0.000 0.320 94 G C -1.133 173.670 174.900 -0.162 0.000 1.245 94 G CA -0.137 44.864 45.100 -0.165 0.000 0.935 94 G HN 0.823 nan 8.290 nan 0.000 0.476 95 E N 2.529 122.553 120.200 -0.294 0.000 2.055 95 E HA 0.292 4.643 4.350 0.001 0.000 0.274 95 E C -0.164 176.282 176.600 -0.256 0.000 0.949 95 E CA -0.511 55.746 56.400 -0.238 0.000 0.775 95 E CB 1.332 30.905 29.700 -0.211 0.000 1.097 95 E HN 0.204 nan 8.360 nan 0.000 0.404 96 V N 5.553 125.348 119.914 -0.199 0.000 2.509 96 V HA -0.116 4.004 4.120 0.001 0.000 0.297 96 V C 0.467 176.471 176.094 -0.150 0.000 1.014 96 V CA 0.961 63.159 62.300 -0.170 0.000 1.127 96 V CB 0.151 31.902 31.823 -0.120 0.000 0.925 96 V HN 0.693 nan 8.190 nan 0.000 0.480 97 E N 4.678 124.792 120.200 -0.144 0.000 3.898 97 E HA 0.597 4.948 4.350 0.001 0.000 0.219 97 E C 0.425 176.968 176.600 -0.095 0.000 1.207 97 E CA 0.011 56.340 56.400 -0.117 0.000 1.240 97 E CB 0.986 30.614 29.700 -0.120 0.000 1.239 97 E HN 0.813 nan 8.360 nan 0.000 0.422 98 G N 2.493 111.243 108.800 -0.082 0.000 2.637 98 G HA2 -0.264 3.697 3.960 0.001 0.000 0.211 98 G HA3 -0.264 3.697 3.960 0.001 0.000 0.211 98 G C 0.152 175.017 174.900 -0.058 0.000 1.213 98 G CA -0.083 44.977 45.100 -0.065 0.000 1.207 98 G HN 0.238 nan 8.290 nan 0.000 0.559 99 N N 1.649 120.317 118.700 -0.053 0.000 2.446 99 N HA 0.131 4.871 4.740 0.001 0.000 0.179 99 N C 1.117 176.595 175.510 -0.053 0.000 1.054 99 N CA 1.732 54.755 53.050 -0.045 0.000 0.905 99 N CB 0.162 38.628 38.487 -0.035 0.000 0.973 99 N HN 1.024 nan 8.380 nan 0.000 0.448 100 T N -2.204 112.306 114.554 -0.074 0.000 2.930 100 T HA 0.635 4.986 4.350 0.001 0.000 0.290 100 T C -0.149 174.460 174.700 -0.150 0.000 1.052 100 T CA -0.848 61.195 62.100 -0.095 0.000 1.017 100 T CB 2.082 70.898 68.868 -0.087 0.000 1.137 100 T HN -0.051 nan 8.240 nan 0.000 0.511 101 I N 0.608 121.045 120.570 -0.222 0.000 2.498 101 I HA 0.568 4.738 4.170 0.001 0.000 0.301 101 I C -0.255 175.581 176.117 -0.469 0.000 0.984 101 I CA -0.966 60.100 61.300 -0.390 0.000 1.204 101 I CB 1.359 39.010 38.000 -0.581 0.000 1.362 101 I HN 0.739 nan 8.210 nan 0.000 0.471 102 K N 6.358 126.465 120.400 -0.488 0.000 2.221 102 K HA 0.427 4.748 4.320 0.001 0.000 0.258 102 K C -1.774 174.490 176.600 -0.560 0.000 0.944 102 K CA -0.544 55.509 56.287 -0.391 0.000 0.823 102 K CB 1.014 33.384 32.500 -0.216 0.000 1.113 102 K HN 0.409 nan 8.250 nan 0.000 0.431 103 F N 2.148 122.018 119.950 -0.134 0.000 2.404 103 F HA 0.180 4.708 4.527 0.001 0.000 0.354 103 F C 1.368 177.121 175.800 -0.079 0.000 1.122 103 F CA -0.563 57.364 58.000 -0.121 0.000 1.080 103 F CB 1.908 40.800 39.000 -0.179 0.000 1.131 103 F HN 0.633 nan 8.300 nan 0.000 0.471 104 T N -2.362 112.237 114.554 0.075 0.000 3.040 104 T HA 0.298 4.648 4.350 0.001 0.000 0.250 104 T C 0.371 175.119 174.700 0.079 0.000 1.058 104 T CA -0.164 61.959 62.100 0.039 0.000 0.988 104 T CB 0.196 69.056 68.868 -0.013 0.000 0.993 104 T HN 0.401 nan 8.240 nan 0.000 0.519 105 S N -1.168 114.607 115.700 0.125 0.000 2.580 105 S HA 0.625 5.095 4.470 0.001 0.000 0.281 105 S C -1.128 173.632 174.600 0.266 0.000 1.129 105 S CA -0.335 57.965 58.200 0.167 0.000 0.862 105 S CB 1.315 64.587 63.200 0.119 0.000 1.090 105 S HN 0.877 nan 8.310 nan 0.000 0.451 106 G N 1.358 110.378 108.800 0.367 0.000 2.703 106 G HA2 0.605 4.566 3.960 0.001 0.000 0.294 106 G HA3 0.605 4.566 3.960 0.001 0.000 0.294 106 G C -1.554 173.632 174.900 0.476 0.000 1.451 106 G CA -0.351 45.073 45.100 0.539 0.000 0.869 106 G HN 0.649 nan 8.290 nan 0.000 0.516 107 T N 0.280 115.124 114.554 0.484 0.000 2.841 107 T HA 0.591 4.941 4.350 0.001 0.000 0.283 107 T C -0.135 174.748 174.700 0.305 0.000 1.000 107 T CA -0.603 61.691 62.100 0.323 0.000 0.977 107 T CB 1.881 70.848 68.868 0.165 0.000 0.979 107 T HN 0.609 nan 8.240 nan 0.000 0.446 108 R N 2.721 123.364 120.500 0.237 0.000 2.255 108 R HA 0.528 4.869 4.340 0.001 0.000 0.326 108 R C -1.313 175.065 176.300 0.130 0.000 0.986 108 R CA -0.737 55.486 56.100 0.204 0.000 0.847 108 R CB 0.319 30.729 30.300 0.184 0.000 1.111 108 R HN 0.297 nan 8.270 nan 0.000 0.452 109 L N 4.770 126.083 121.223 0.150 0.000 2.275 109 L HA 0.306 4.647 4.340 0.001 0.000 0.288 109 L C -0.385 176.494 176.870 0.015 0.000 1.046 109 L CA 0.220 55.080 54.840 0.033 0.000 0.805 109 L CB 1.425 43.552 42.059 0.113 0.000 1.193 109 L HN 0.679 nan 8.230 nan 0.000 0.426 110 Q N 3.348 123.060 119.800 -0.148 0.000 2.356 110 Q HA 0.555 4.896 4.340 0.001 0.000 0.270 110 Q C -1.599 174.206 176.000 -0.326 0.000 1.058 110 Q CA -0.558 55.187 55.803 -0.097 0.000 0.802 110 Q CB 1.781 30.508 28.738 -0.018 0.000 1.303 110 Q HN 0.362 nan 8.270 nan 0.000 0.444 111 F N 0.000 119.952 119.950 0.003 0.000 2.286 111 F HA 0.000 4.528 4.527 0.001 0.000 0.279 111 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 111 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574