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 1owf_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALTKAEMSEY LFDKLGLSKR DAKELVELFF EEIRRALENG EQVKLSGFGN DATA SEQUENCE FDLRDKNQRP GRNPKTGEDI PITARRVVTF RPGQKLKSRV ENASPK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.013 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 3 L N 1.842 123.056 121.223 -0.015 0.000 2.455 3 L HA 0.592 4.932 4.340 0.001 0.000 0.272 3 L C 0.775 177.631 176.870 -0.023 0.000 1.174 3 L CA 1.526 56.349 54.840 -0.028 0.000 0.869 3 L CB 0.560 42.602 42.059 -0.030 0.000 1.130 3 L HN 1.146 nan 8.230 nan 0.000 0.474 4 T N 0.713 115.253 114.554 -0.023 0.000 2.888 4 T HA 0.422 4.773 4.350 0.001 0.000 0.288 4 T C 0.870 175.568 174.700 -0.003 0.000 1.063 4 T CA -0.796 61.289 62.100 -0.026 0.000 1.010 4 T CB 1.164 70.019 68.868 -0.022 0.000 1.214 4 T HN 0.574 nan 8.240 nan 0.000 0.533 5 K N -0.025 120.370 120.400 -0.007 0.000 2.097 5 K HA -0.034 4.287 4.320 0.001 0.000 0.206 5 K C 2.511 179.138 176.600 0.044 0.000 1.049 5 K CA 1.282 57.595 56.287 0.043 0.000 0.933 5 K CB -0.610 31.907 32.500 0.028 0.000 0.717 5 K HN 0.673 nan 8.250 nan 0.000 0.442 6 A N 1.785 124.618 122.820 0.020 0.000 1.877 6 A HA -0.225 4.095 4.320 0.001 0.000 0.216 6 A C 1.928 179.535 177.584 0.039 0.000 1.186 6 A CA 1.598 53.648 52.037 0.021 0.000 0.620 6 A CB -0.449 18.555 19.000 0.007 0.000 0.822 6 A HN 0.304 nan 8.150 nan 0.000 0.443 7 E N -0.770 119.449 120.200 0.033 0.000 2.110 7 E HA -0.190 4.160 4.350 0.001 0.000 0.193 7 E C 2.096 178.730 176.600 0.056 0.000 0.988 7 E CA 1.455 57.884 56.400 0.048 0.000 0.804 7 E CB -0.270 29.426 29.700 -0.007 0.000 0.745 7 E HN 0.668 nan 8.360 nan 0.000 0.458 8 M N 0.284 119.898 119.600 0.022 0.000 2.159 8 M HA -0.139 4.342 4.480 0.001 0.000 0.263 8 M C 2.374 178.727 176.300 0.090 0.000 1.063 8 M CA 1.102 56.414 55.300 0.021 0.000 1.110 8 M CB 0.007 32.629 32.600 0.037 0.000 1.374 8 M HN -0.020 nan 8.290 nan 0.000 0.411 9 S N 0.028 115.782 115.700 0.090 0.000 2.368 9 S HA -0.153 4.317 4.470 0.001 0.000 0.224 9 S C 1.726 176.413 174.600 0.144 0.000 1.029 9 S CA 1.363 59.620 58.200 0.095 0.000 0.988 9 S CB -0.294 62.942 63.200 0.060 0.000 0.838 9 S HN 0.384 nan 8.310 nan 0.000 0.462 10 E N 0.896 121.186 120.200 0.150 0.000 2.058 10 E HA -0.161 4.189 4.350 0.001 0.000 0.194 10 E C 1.630 178.399 176.600 0.283 0.000 0.997 10 E CA 1.451 57.963 56.400 0.187 0.000 0.801 10 E CB -0.449 29.355 29.700 0.174 0.000 0.746 10 E HN 0.564 nan 8.360 nan 0.000 0.450 11 Y N 0.243 120.588 120.300 0.075 0.000 2.224 11 Y HA -0.088 4.463 4.550 0.002 0.000 0.289 11 Y C 2.158 178.089 175.900 0.052 0.000 1.146 11 Y CA 1.229 59.363 58.100 0.056 0.000 1.182 11 Y CB -0.264 38.209 38.460 0.021 0.000 0.983 11 Y HN 0.076 nan 8.280 nan 0.000 0.524 12 L N -1.923 119.421 121.223 0.202 0.000 2.141 12 L HA -0.229 4.112 4.340 0.001 0.000 0.209 12 L C 2.232 179.169 176.870 0.112 0.000 1.094 12 L CA 1.141 56.048 54.840 0.111 0.000 0.763 12 L CB -0.641 41.464 42.059 0.078 0.000 0.908 12 L HN 0.198 nan 8.230 nan 0.000 0.437 13 F N 1.399 121.356 119.950 0.011 0.000 2.084 13 F HA -0.216 4.311 4.527 0.000 0.000 0.296 13 F C 2.170 177.951 175.800 -0.031 0.000 1.111 13 F CA 1.794 59.790 58.000 -0.007 0.000 1.224 13 F CB -0.164 38.836 39.000 0.000 0.000 0.991 13 F HN 0.078 nan 8.300 nan 0.000 0.471 14 D N 0.246 120.641 120.400 -0.009 0.000 2.084 14 D HA -0.153 4.487 4.640 0.001 0.000 0.196 14 D C 2.142 178.333 176.300 -0.182 0.000 0.985 14 D CA 1.402 55.309 54.000 -0.154 0.000 0.826 14 D CB -0.426 40.300 40.800 -0.123 0.000 0.978 14 D HN 0.132 nan 8.370 nan 0.000 0.456 15 K N 0.256 120.578 120.400 -0.129 0.000 2.062 15 K HA 0.073 4.394 4.320 0.001 0.000 0.205 15 K C 1.761 178.308 176.600 -0.088 0.000 1.051 15 K CA 0.830 57.057 56.287 -0.099 0.000 0.941 15 K CB -0.041 32.430 32.500 -0.048 0.000 0.719 15 K HN 0.119 nan 8.250 nan 0.000 0.440 16 L N -1.452 119.722 121.223 -0.081 0.000 2.693 16 L HA 0.337 4.678 4.340 0.001 0.000 0.235 16 L C 0.759 177.562 176.870 -0.110 0.000 1.127 16 L CA 0.157 54.951 54.840 -0.076 0.000 0.914 16 L CB 0.257 42.290 42.059 -0.043 0.000 1.193 16 L HN 0.389 nan 8.230 nan 0.000 0.502 17 G N 1.772 110.456 108.800 -0.192 0.000 2.273 17 G HA2 -0.263 3.698 3.960 0.001 0.000 0.280 17 G HA3 -0.263 3.698 3.960 0.001 0.000 0.280 17 G C 0.179 174.978 174.900 -0.168 0.000 1.047 17 G CA 0.111 45.048 45.100 -0.273 0.000 0.869 17 G HN 0.247 nan 8.290 nan 0.000 0.502 18 L N 0.450 121.626 121.223 -0.078 0.000 2.456 18 L HA 0.519 4.859 4.340 0.001 0.000 0.257 18 L C 1.499 178.450 176.870 0.135 0.000 1.162 18 L CA -0.216 54.639 54.840 0.024 0.000 0.808 18 L CB 0.911 43.002 42.059 0.052 0.000 1.136 18 L HN 0.444 nan 8.230 nan 0.000 0.466 19 S N 0.011 115.793 115.700 0.136 0.000 2.576 19 S HA 0.126 4.597 4.470 0.001 0.000 0.276 19 S C 0.688 175.418 174.600 0.218 0.000 1.339 19 S CA -0.710 57.608 58.200 0.198 0.000 1.039 19 S CB 1.071 64.335 63.200 0.106 0.000 0.902 19 S HN 0.569 nan 8.310 nan 0.000 0.516 20 K N 0.845 121.355 120.400 0.183 0.000 2.280 20 K HA -0.135 4.186 4.320 0.001 0.000 0.202 20 K C 2.273 178.888 176.600 0.024 0.000 1.047 20 K CA 1.057 57.358 56.287 0.023 0.000 0.942 20 K CB -0.166 32.220 32.500 -0.191 0.000 0.739 20 K HN 0.664 nan 8.250 nan 0.000 0.457 21 R N 1.263 121.785 120.500 0.037 0.000 2.073 21 R HA -0.117 4.223 4.340 0.001 0.000 0.229 21 R C 1.222 177.544 176.300 0.036 0.000 1.120 21 R CA 1.547 57.663 56.100 0.027 0.000 0.967 21 R CB 0.061 30.375 30.300 0.024 0.000 0.862 21 R HN 0.116 nan 8.270 nan 0.000 0.436 22 D N 0.443 120.872 120.400 0.049 0.000 2.162 22 D HA -0.050 4.590 4.640 0.001 0.000 0.203 22 D C 1.749 178.078 176.300 0.048 0.000 0.967 22 D CA 1.179 55.205 54.000 0.044 0.000 0.840 22 D CB -0.043 40.782 40.800 0.041 0.000 0.972 22 D HN 0.351 nan 8.370 nan 0.000 0.482 23 A N 1.460 124.320 122.820 0.067 0.000 1.908 23 A HA -0.231 4.089 4.320 0.001 0.000 0.218 23 A C 2.115 179.732 177.584 0.056 0.000 1.181 23 A CA 1.801 53.880 52.037 0.070 0.000 0.627 23 A CB -0.484 18.585 19.000 0.115 0.000 0.818 23 A HN 0.154 nan 8.150 nan 0.000 0.445 24 K N -0.398 120.032 120.400 0.050 0.000 2.057 24 K HA -0.186 4.134 4.320 0.001 0.000 0.207 24 K C 2.078 178.710 176.600 0.053 0.000 1.049 24 K CA 1.679 57.993 56.287 0.045 0.000 0.931 24 K CB -0.150 32.366 32.500 0.027 0.000 0.714 24 K HN 0.627 nan 8.250 nan 0.000 0.440 25 E N 0.423 120.651 120.200 0.046 0.000 2.112 25 E HA -0.129 4.221 4.350 0.001 0.000 0.190 25 E C 2.088 178.721 176.600 0.055 0.000 0.979 25 E CA 0.467 56.895 56.400 0.047 0.000 0.814 25 E CB 0.065 29.786 29.700 0.035 0.000 0.762 25 E HN 0.327 nan 8.360 nan 0.000 0.460 26 L N 0.425 121.675 121.223 0.046 0.000 2.046 26 L HA -0.188 4.152 4.340 0.001 0.000 0.208 26 L C 2.515 179.421 176.870 0.061 0.000 1.077 26 L CA 0.834 55.697 54.840 0.038 0.000 0.747 26 L CB -0.251 41.813 42.059 0.007 0.000 0.896 26 L HN 0.108 nan 8.230 nan 0.000 0.432 27 V N -0.240 119.716 119.914 0.069 0.000 2.287 27 V HA -0.300 3.820 4.120 0.001 0.000 0.248 27 V C 2.476 178.734 176.094 0.273 0.000 1.053 27 V CA 2.070 64.451 62.300 0.136 0.000 1.027 27 V CB -0.486 31.432 31.823 0.159 0.000 0.646 27 V HN 0.450 nan 8.190 nan 0.000 0.447 28 E N 0.405 120.726 120.200 0.202 0.000 2.077 28 E HA -0.182 4.169 4.350 0.001 0.000 0.193 28 E C 2.031 178.731 176.600 0.166 0.000 0.989 28 E CA 1.440 57.960 56.400 0.201 0.000 0.800 28 E CB -0.433 29.333 29.700 0.110 0.000 0.746 28 E HN 0.555 nan 8.360 nan 0.000 0.452 29 L N -0.254 121.038 121.223 0.115 0.000 2.046 29 L HA -0.133 4.207 4.340 0.001 0.000 0.208 29 L C 2.322 179.231 176.870 0.066 0.000 1.077 29 L CA 1.276 56.160 54.840 0.074 0.000 0.747 29 L CB -0.559 41.534 42.059 0.056 0.000 0.896 29 L HN 0.213 nan 8.230 nan 0.000 0.432 30 F N 0.661 120.549 119.950 -0.104 0.000 2.065 30 F HA -0.297 4.230 4.527 0.000 0.000 0.298 30 F C 2.123 177.747 175.800 -0.294 0.000 1.112 30 F CA 1.697 59.546 58.000 -0.252 0.000 1.212 30 F CB -0.498 38.254 39.000 -0.414 0.000 0.975 30 F HN -0.113 nan 8.300 nan 0.000 0.476 31 F N 0.632 120.476 119.950 -0.176 0.000 2.234 31 F HA -0.064 4.464 4.527 0.001 0.000 0.299 31 F C 2.466 178.110 175.800 -0.261 0.000 1.087 31 F CA 1.426 59.227 58.000 -0.332 0.000 1.340 31 F CB -0.984 37.940 39.000 -0.128 0.000 1.031 31 F HN 0.061 nan 8.300 nan 0.000 0.500 32 E N 0.780 120.993 120.200 0.021 0.000 2.106 32 E HA -0.223 4.128 4.350 0.001 0.000 0.192 32 E C 1.971 178.522 176.600 -0.082 0.000 0.984 32 E CA 1.314 57.702 56.400 -0.020 0.000 0.806 32 E CB -0.213 29.492 29.700 0.008 0.000 0.750 32 E HN 0.212 nan 8.360 nan 0.000 0.458 33 E N -0.034 120.095 120.200 -0.119 0.000 2.153 33 E HA -0.074 4.276 4.350 0.001 0.000 0.194 33 E C 1.885 178.373 176.600 -0.186 0.000 0.988 33 E CA 1.086 57.408 56.400 -0.130 0.000 0.811 33 E CB -0.222 29.408 29.700 -0.117 0.000 0.746 33 E HN 0.456 nan 8.360 nan 0.000 0.466 34 I N -0.357 120.032 120.570 -0.301 0.000 2.286 34 I HA -0.184 3.987 4.170 0.001 0.000 0.245 34 I C 2.463 178.434 176.117 -0.244 0.000 1.104 34 I CA 0.695 61.786 61.300 -0.348 0.000 1.397 34 I CB -0.167 37.479 38.000 -0.589 0.000 1.072 34 I HN 0.025 nan 8.210 nan 0.000 0.417 35 R N 0.602 120.989 120.500 -0.188 0.000 2.073 35 R HA -0.140 4.200 4.340 0.001 0.000 0.234 35 R C 2.482 178.732 176.300 -0.083 0.000 1.134 35 R CA 1.432 57.460 56.100 -0.119 0.000 0.952 35 R CB -0.290 29.963 30.300 -0.078 0.000 0.850 35 R HN 0.316 nan 8.270 nan 0.000 0.433 36 R N 0.092 120.547 120.500 -0.075 0.000 2.083 36 R HA -0.147 4.194 4.340 0.001 0.000 0.237 36 R C 2.340 178.612 176.300 -0.046 0.000 1.137 36 R CA 1.600 57.670 56.100 -0.051 0.000 0.951 36 R CB -0.433 29.841 30.300 -0.045 0.000 0.851 36 R HN 0.230 nan 8.270 nan 0.000 0.434 37 A N 1.059 123.843 122.820 -0.060 0.000 1.902 37 A HA -0.140 4.181 4.320 0.001 0.000 0.217 37 A C 2.181 179.749 177.584 -0.027 0.000 1.181 37 A CA 1.235 53.247 52.037 -0.042 0.000 0.623 37 A CB -0.510 18.459 19.000 -0.050 0.000 0.818 37 A HN 0.190 nan 8.150 nan 0.000 0.443 38 L N -0.283 120.917 121.223 -0.040 0.000 2.093 38 L HA -0.184 4.156 4.340 0.001 0.000 0.208 38 L C 2.651 179.518 176.870 -0.006 0.000 1.085 38 L CA 1.653 56.484 54.840 -0.013 0.000 0.755 38 L CB -0.562 41.483 42.059 -0.023 0.000 0.904 38 L HN 0.727 nan 8.230 nan 0.000 0.435 39 E N -0.195 119.995 120.200 -0.016 0.000 2.347 39 E HA -0.212 4.138 4.350 0.001 0.000 0.196 39 E C 1.161 177.758 176.600 -0.005 0.000 1.008 39 E CA 1.039 57.433 56.400 -0.009 0.000 0.852 39 E CB -0.170 29.522 29.700 -0.014 0.000 0.783 39 E HN 0.381 nan 8.360 nan 0.000 0.505 40 N N -0.079 118.617 118.700 -0.006 0.000 2.314 40 N HA 0.124 4.864 4.740 0.001 0.000 0.200 40 N C 0.577 176.089 175.510 0.004 0.000 1.135 40 N CA 0.812 53.861 53.050 -0.003 0.000 0.835 40 N CB 0.925 39.408 38.487 -0.006 0.000 0.989 40 N HN 0.393 nan 8.380 nan 0.000 0.478 41 G N 0.428 109.233 108.800 0.008 0.000 2.162 41 G HA2 -0.329 3.631 3.960 0.001 0.000 0.260 41 G HA3 -0.329 3.631 3.960 0.001 0.000 0.260 41 G C 0.019 174.931 174.900 0.020 0.000 0.976 41 G CA 0.356 45.465 45.100 0.015 0.000 0.655 41 G HN 0.506 nan 8.290 nan 0.000 0.533 42 E N 0.370 120.581 120.200 0.018 0.000 2.249 42 E HA 0.470 4.821 4.350 0.001 0.000 0.280 42 E C 0.498 177.123 176.600 0.041 0.000 1.016 42 E CA -0.659 55.755 56.400 0.023 0.000 0.830 42 E CB 0.449 30.157 29.700 0.014 0.000 1.081 42 E HN 0.394 nan 8.360 nan 0.000 0.395 43 Q N 2.850 122.681 119.800 0.051 0.000 2.327 43 Q HA 0.223 4.563 4.340 0.001 0.000 0.254 43 Q C -1.268 174.788 176.000 0.093 0.000 0.952 43 Q CA -0.473 55.378 55.803 0.080 0.000 0.884 43 Q CB 1.113 29.891 28.738 0.067 0.000 1.224 43 Q HN 0.371 nan 8.270 nan 0.000 0.422 44 V N 4.922 124.930 119.914 0.156 0.000 2.357 44 V HA 0.338 4.459 4.120 0.001 0.000 0.284 44 V C -0.671 175.569 176.094 0.243 0.000 1.018 44 V CA -0.612 61.792 62.300 0.174 0.000 0.841 44 V CB 1.459 33.380 31.823 0.163 0.000 0.991 44 V HN 0.723 nan 8.190 nan 0.000 0.437 45 K N 6.321 126.824 120.400 0.172 0.000 2.449 45 K HA 0.579 4.900 4.320 0.001 0.000 0.257 45 K C -1.158 175.550 176.600 0.179 0.000 0.989 45 K CA -0.454 55.930 56.287 0.162 0.000 0.916 45 K CB 1.773 34.331 32.500 0.096 0.000 1.136 45 K HN 0.531 nan 8.250 nan 0.000 0.439 46 L N 2.574 123.951 121.223 0.256 0.000 2.321 46 L HA 0.190 4.530 4.340 0.001 0.000 0.272 46 L C 0.523 177.538 176.870 0.241 0.000 1.050 46 L CA -0.614 54.385 54.840 0.266 0.000 0.893 46 L CB 1.216 43.503 42.059 0.381 0.000 1.272 46 L HN 0.579 nan 8.230 nan 0.000 0.435 47 S N 2.126 117.920 115.700 0.157 0.000 2.558 47 S HA 0.243 4.713 4.470 0.001 0.000 0.293 47 S C 1.382 176.072 174.600 0.151 0.000 1.292 47 S CA 0.982 59.255 58.200 0.122 0.000 1.063 47 S CB 0.510 63.759 63.200 0.083 0.000 0.831 47 S HN 1.010 nan 8.310 nan 0.000 0.499 48 G N 3.373 112.250 108.800 0.128 0.000 2.225 48 G HA2 -0.287 3.673 3.960 0.001 0.000 0.254 48 G HA3 -0.287 3.673 3.960 0.001 0.000 0.254 48 G C 0.288 175.327 174.900 0.232 0.000 0.988 48 G CA 0.610 45.796 45.100 0.143 0.000 0.625 48 G HN 0.823 nan 8.290 nan 0.000 0.527 49 F N 0.539 120.547 119.950 0.098 0.000 2.009 49 F HA 0.583 5.111 4.527 0.002 0.000 0.228 49 F C 1.282 177.170 175.800 0.147 0.000 1.168 49 F CA 1.985 60.078 58.000 0.156 0.000 1.286 49 F CB 0.642 39.771 39.000 0.216 0.000 1.725 49 F HN 0.770 nan 8.300 nan 0.000 0.418 50 G N 0.191 109.140 108.800 0.248 0.000 2.342 50 G HA2 0.272 4.232 3.960 0.001 0.000 0.297 50 G HA3 0.272 4.232 3.960 0.001 0.000 0.297 50 G C -2.251 172.678 174.900 0.048 0.000 1.313 50 G CA -0.931 44.114 45.100 -0.091 0.000 0.830 50 G HN 0.192 nan 8.290 nan 0.000 0.506 51 N N -0.552 118.015 118.700 -0.221 0.000 2.361 51 N HA 0.665 5.406 4.740 0.001 0.000 0.302 51 N C -1.476 173.987 175.510 -0.078 0.000 1.074 51 N CA -0.344 52.687 53.050 -0.032 0.000 0.850 51 N CB 1.557 40.021 38.487 -0.039 0.000 1.228 51 N HN 0.270 nan 8.380 nan 0.000 0.491 52 F N 0.846 120.926 119.950 0.217 0.000 2.361 52 F HA 0.331 4.859 4.527 0.002 0.000 0.364 52 F C 0.326 176.190 175.800 0.107 0.000 1.117 52 F CA -0.636 57.493 58.000 0.214 0.000 1.071 52 F CB 1.025 40.137 39.000 0.187 0.000 1.188 52 F HN 0.129 nan 8.300 nan 0.000 0.464 53 D N 3.637 124.158 120.400 0.201 0.000 2.269 53 D HA 0.510 5.150 4.640 0.001 0.000 0.244 53 D C -0.435 175.930 176.300 0.109 0.000 0.992 53 D CA -0.391 53.681 54.000 0.121 0.000 0.894 53 D CB 2.599 43.432 40.800 0.055 0.000 1.248 53 D HN 0.303 nan 8.370 nan 0.000 0.468 54 L N 1.362 122.633 121.223 0.079 0.000 2.295 54 L HA 0.506 4.846 4.340 0.001 0.000 0.285 54 L C 0.441 177.337 176.870 0.043 0.000 1.035 54 L CA -0.583 54.295 54.840 0.063 0.000 0.806 54 L CB 1.099 43.189 42.059 0.051 0.000 1.214 54 L HN 0.041 nan 8.230 nan 0.000 0.426 55 R N 1.841 122.364 120.500 0.039 0.000 2.561 55 R HA 0.383 4.723 4.340 0.001 0.000 0.297 55 R C -1.491 174.823 176.300 0.023 0.000 0.969 55 R CA -0.937 55.180 56.100 0.027 0.000 0.879 55 R CB 2.306 32.621 30.300 0.024 0.000 1.178 55 R HN 0.499 nan 8.270 nan 0.000 0.445 56 D N 3.460 123.870 120.400 0.018 0.000 2.317 56 D HA 0.157 4.797 4.640 0.001 0.000 0.234 56 D C -0.383 175.925 176.300 0.012 0.000 1.112 56 D CA -0.190 53.819 54.000 0.015 0.000 0.840 56 D CB 1.461 42.268 40.800 0.013 0.000 1.078 56 D HN 0.018 nan 8.370 nan 0.000 0.486 57 K N 2.360 122.768 120.400 0.013 0.000 2.185 57 K HA 0.326 4.646 4.320 0.001 0.000 0.269 57 K C 0.353 176.958 176.600 0.008 0.000 0.987 57 K CA -0.757 55.536 56.287 0.010 0.000 0.865 57 K CB 1.643 34.150 32.500 0.012 0.000 1.090 57 K HN 0.253 nan 8.250 nan 0.000 0.450 58 N N 1.694 120.398 118.700 0.007 0.000 2.381 58 N HA 0.009 4.750 4.740 0.001 0.000 0.254 58 N C 0.249 175.762 175.510 0.005 0.000 1.264 58 N CA -0.270 52.784 53.050 0.006 0.000 0.942 58 N CB 0.720 39.210 38.487 0.005 0.000 1.190 58 N HN 0.441 nan 8.380 nan 0.000 0.495 59 Q N 0.545 120.348 119.800 0.005 0.000 2.421 59 Q HA 0.089 4.430 4.340 0.001 0.000 0.255 59 Q C -0.276 175.726 176.000 0.004 0.000 1.013 59 Q CA 0.188 55.993 55.803 0.004 0.000 0.895 59 Q CB 0.630 29.371 28.738 0.004 0.000 1.271 59 Q HN 0.614 nan 8.270 nan 0.000 0.460 60 R N 1.867 122.370 120.500 0.004 0.000 2.734 60 R HA 0.564 4.904 4.340 0.001 0.000 0.271 60 R C -2.984 173.318 176.300 0.003 0.000 1.021 60 R CA -1.974 54.127 56.100 0.003 0.000 0.893 60 R CB 1.113 31.415 30.300 0.004 0.000 1.244 60 R HN 0.385 nan 8.270 nan 0.000 0.464 61 P HA 0.185 nan 4.420 nan 0.000 0.271 61 P C -0.622 176.680 177.300 0.003 0.000 1.226 61 P CA 0.226 63.327 63.100 0.002 0.000 0.765 61 P CB 1.431 33.132 31.700 0.002 0.000 0.835 62 G N 2.983 111.784 108.800 0.003 0.000 2.949 62 G HA2 0.842 4.802 3.960 0.001 0.000 0.285 62 G HA3 0.842 4.802 3.960 0.001 0.000 0.285 62 G C -1.055 173.847 174.900 0.002 0.000 1.395 62 G CA -0.977 44.125 45.100 0.003 0.000 0.901 62 G HN 0.736 nan 8.290 nan 0.000 0.519 63 R N -1.172 119.329 120.500 0.002 0.000 2.728 63 R HA 0.358 4.699 4.340 0.001 0.000 0.274 63 R C -1.682 174.620 176.300 0.002 0.000 1.030 63 R CA -0.972 55.129 56.100 0.002 0.000 0.876 63 R CB 0.919 31.220 30.300 0.002 0.000 1.259 63 R HN 0.447 nan 8.270 nan 0.000 0.468 64 N N 1.530 120.231 118.700 0.002 0.000 2.448 64 N HA 0.158 4.898 4.740 0.001 0.000 0.250 64 N C -1.876 173.635 175.510 0.001 0.000 1.136 64 N CA -1.900 51.151 53.050 0.001 0.000 0.953 64 N CB 0.921 39.408 38.487 0.001 0.000 1.251 64 N HN 0.352 nan 8.380 nan 0.000 0.502 65 P HA -0.239 nan 4.420 nan 0.000 0.218 65 P C 1.198 178.499 177.300 0.001 0.000 1.154 65 P CA 1.472 64.573 63.100 0.002 0.000 0.872 65 P CB 0.401 32.102 31.700 0.002 0.000 0.790 66 K N -0.677 119.724 120.400 0.001 0.000 1.978 66 K HA -0.112 4.208 4.320 0.001 0.000 0.214 66 K C 2.097 178.697 176.600 0.001 0.000 1.049 66 K CA 2.351 58.638 56.287 0.001 0.000 0.939 66 K CB -1.593 30.908 32.500 0.001 0.000 0.721 66 K HN 0.360 nan 8.250 nan 0.000 0.441 67 T N -3.224 111.331 114.554 0.001 0.000 3.053 67 T HA 0.206 4.556 4.350 0.001 0.000 0.223 67 T C 1.569 176.269 174.700 0.001 0.000 1.015 67 T CA 1.058 63.159 62.100 0.001 0.000 1.655 67 T CB -0.181 68.687 68.868 0.001 0.000 1.279 67 T HN 0.316 nan 8.240 nan 0.000 0.431 68 G N 0.185 108.985 108.800 0.001 0.000 4.511 68 G HA2 0.066 4.026 3.960 0.001 0.000 0.220 68 G HA3 0.066 4.026 3.960 0.001 0.000 0.220 68 G C -0.493 174.408 174.900 0.001 0.000 0.733 68 G CA -0.493 44.607 45.100 0.001 0.000 0.897 68 G HN 0.590 nan 8.290 nan 0.000 0.691 69 E N 2.063 122.264 120.200 0.001 0.000 2.463 69 E HA 0.223 4.574 4.350 0.001 0.000 0.248 69 E C -0.671 175.929 176.600 0.001 0.000 1.106 69 E CA -0.012 56.389 56.400 0.001 0.000 0.946 69 E CB 0.403 30.103 29.700 0.001 0.000 0.971 69 E HN 0.270 nan 8.360 nan 0.000 0.478 70 D N 3.142 123.543 120.400 0.001 0.000 2.487 70 D HA 0.055 4.696 4.640 0.001 0.000 0.243 70 D C -0.407 175.894 176.300 0.001 0.000 1.154 70 D CA 0.762 54.762 54.000 0.001 0.000 0.876 70 D CB 0.344 41.144 40.800 0.001 0.000 1.161 70 D HN 0.295 nan 8.370 nan 0.000 0.478 71 I N 4.487 125.058 120.570 0.002 0.000 2.534 71 I HA 0.257 4.427 4.170 0.001 0.000 0.288 71 I C -2.349 173.769 176.117 0.002 0.000 1.077 71 I CA -2.283 59.018 61.300 0.002 0.000 1.051 71 I CB 2.622 40.623 38.000 0.002 0.000 1.234 71 I HN 0.140 nan 8.210 nan 0.000 0.425 72 P HA 0.218 nan 4.420 nan 0.000 0.276 72 P C -0.429 176.873 177.300 0.003 0.000 1.243 72 P CA 0.030 63.131 63.100 0.003 0.000 0.768 72 P CB 0.753 32.454 31.700 0.002 0.000 0.856 73 I N 3.863 124.435 120.570 0.004 0.000 2.494 73 I HA 0.022 4.192 4.170 0.001 0.000 0.289 73 I C 1.633 177.753 176.117 0.005 0.000 1.106 73 I CA -0.062 61.241 61.300 0.005 0.000 1.369 73 I CB -0.025 37.978 38.000 0.005 0.000 1.410 73 I HN 0.375 nan 8.210 nan 0.000 0.523 74 T N 3.525 118.081 114.554 0.005 0.000 2.855 74 T HA 0.316 4.666 4.350 0.001 0.000 0.322 74 T C 0.518 175.222 174.700 0.006 0.000 1.088 74 T CA -0.964 61.139 62.100 0.005 0.000 1.104 74 T CB 0.828 69.699 68.868 0.005 0.000 0.996 74 T HN 0.643 nan 8.240 nan 0.000 0.549 75 A N 2.897 125.721 122.820 0.006 0.000 2.498 75 A HA 0.560 4.881 4.320 0.001 0.000 0.239 75 A C 0.743 178.332 177.584 0.008 0.000 1.068 75 A CA -0.591 51.450 52.037 0.007 0.000 0.766 75 A CB -0.109 18.895 19.000 0.006 0.000 1.003 75 A HN 1.156 nan 8.150 nan 0.000 0.497 76 R N 0.797 121.303 120.500 0.010 0.000 2.709 76 R HA 0.572 4.913 4.340 0.001 0.000 0.270 76 R C -1.025 175.283 176.300 0.014 0.000 1.038 76 R CA -0.954 55.153 56.100 0.011 0.000 0.872 76 R CB 1.128 31.435 30.300 0.012 0.000 1.259 76 R HN 0.745 nan 8.270 nan 0.000 0.473 77 R N 1.797 122.307 120.500 0.016 0.000 2.295 77 R HA 0.525 4.865 4.340 0.001 0.000 0.324 77 R C -0.665 175.651 176.300 0.026 0.000 0.968 77 R CA -0.584 55.528 56.100 0.020 0.000 0.837 77 R CB 1.656 31.967 30.300 0.019 0.000 1.133 77 R HN 0.583 nan 8.270 nan 0.000 0.450 78 V N 1.248 121.182 119.914 0.033 0.000 3.046 78 V HA 0.624 4.745 4.120 0.001 0.000 0.316 78 V C -0.483 175.648 176.094 0.062 0.000 1.104 78 V CA -0.970 61.355 62.300 0.043 0.000 1.006 78 V CB 1.973 33.820 31.823 0.040 0.000 1.058 78 V HN 0.438 nan 8.190 nan 0.000 0.440 79 V N 2.760 122.723 119.914 0.082 0.000 2.407 79 V HA 0.626 4.746 4.120 0.001 0.000 0.278 79 V C 0.627 176.810 176.094 0.149 0.000 1.037 79 V CA 0.446 62.824 62.300 0.129 0.000 0.900 79 V CB 1.137 33.052 31.823 0.153 0.000 0.983 79 V HN 1.250 nan 8.190 nan 0.000 0.459 80 T N 1.941 116.588 114.554 0.155 0.000 2.924 80 T HA 0.754 5.105 4.350 0.001 0.000 0.291 80 T C -1.007 173.796 174.700 0.171 0.000 1.045 80 T CA -0.631 61.549 62.100 0.134 0.000 1.015 80 T CB 2.026 70.930 68.868 0.061 0.000 1.103 80 T HN 0.354 nan 8.240 nan 0.000 0.496 81 F N 1.789 121.690 119.950 -0.082 0.000 2.493 81 F HA 0.640 5.165 4.527 -0.003 0.000 0.329 81 F C -0.542 175.126 175.800 -0.220 0.000 1.126 81 F CA -1.374 56.463 58.000 -0.272 0.000 0.937 81 F CB 1.519 40.317 39.000 -0.336 0.000 1.146 81 F HN 0.457 nan 8.300 nan 0.000 0.442 82 R N 7.347 127.334 120.500 -0.855 0.000 2.332 82 R HA 0.320 4.661 4.340 0.001 0.000 0.306 82 R C -2.796 172.870 176.300 -1.058 0.000 1.117 82 R CA -2.176 53.495 56.100 -0.715 0.000 1.108 82 R CB 0.553 30.634 30.300 -0.365 0.000 1.126 82 R HN 0.435 nan 8.270 nan 0.000 0.548 83 P HA -0.023 nan 4.420 nan 0.000 0.265 83 P C 0.460 177.470 177.300 -0.483 0.000 1.193 83 P CA 0.128 62.658 63.100 -0.950 0.000 0.765 83 P CB 0.854 32.224 31.700 -0.548 0.000 0.823 84 G N 1.916 110.509 108.800 -0.346 0.000 2.651 84 G HA2 -0.007 3.953 3.960 0.001 0.000 0.260 84 G HA3 -0.007 3.953 3.960 0.001 0.000 0.260 84 G C 0.837 175.652 174.900 -0.140 0.000 1.216 84 G CA -0.101 44.886 45.100 -0.188 0.000 0.913 84 G HN 0.464 nan 8.290 nan 0.000 0.535 85 Q N -0.342 119.403 119.800 -0.091 0.000 2.119 85 Q HA -0.065 4.275 4.340 0.001 0.000 0.201 85 Q C 2.347 178.319 176.000 -0.047 0.000 0.972 85 Q CA 1.924 57.687 55.803 -0.067 0.000 0.847 85 Q CB -0.206 28.504 28.738 -0.047 0.000 0.903 85 Q HN 0.676 nan 8.270 nan 0.000 0.433 86 K N -0.611 119.770 120.400 -0.031 0.000 2.002 86 K HA -0.170 4.151 4.320 0.001 0.000 0.209 86 K C 1.924 178.518 176.600 -0.011 0.000 1.048 86 K CA 1.455 57.738 56.287 -0.007 0.000 0.930 86 K CB -0.359 32.151 32.500 0.017 0.000 0.714 86 K HN 0.304 nan 8.250 nan 0.000 0.438 87 L N 1.780 122.984 121.223 -0.031 0.000 2.046 87 L HA -0.158 4.183 4.340 0.001 0.000 0.208 87 L C 1.884 178.722 176.870 -0.053 0.000 1.077 87 L CA 1.800 56.613 54.840 -0.045 0.000 0.747 87 L CB -0.323 41.651 42.059 -0.140 0.000 0.896 87 L HN 0.102 nan 8.230 nan 0.000 0.432 88 K N -0.949 119.405 120.400 -0.076 0.000 2.063 88 K HA -0.146 4.175 4.320 0.001 0.000 0.208 88 K C 2.110 178.689 176.600 -0.035 0.000 1.048 88 K CA 1.709 57.957 56.287 -0.064 0.000 0.928 88 K CB -0.232 32.222 32.500 -0.078 0.000 0.713 88 K HN 0.343 nan 8.250 nan 0.000 0.442 89 S N 0.657 116.341 115.700 -0.027 0.000 2.368 89 S HA -0.092 4.378 4.470 0.001 0.000 0.224 89 S C 1.733 176.331 174.600 -0.003 0.000 1.029 89 S CA 1.069 59.261 58.200 -0.013 0.000 0.988 89 S CB -0.132 63.062 63.200 -0.009 0.000 0.838 89 S HN 0.281 nan 8.310 nan 0.000 0.462 90 R N 0.341 120.843 120.500 0.003 0.000 2.193 90 R HA -0.005 4.335 4.340 0.001 0.000 0.229 90 R C 1.483 177.792 176.300 0.015 0.000 1.110 90 R CA 0.925 57.034 56.100 0.016 0.000 0.988 90 R CB -0.165 30.153 30.300 0.030 0.000 0.871 90 R HN 0.280 nan 8.270 nan 0.000 0.458 91 V N 0.655 120.572 119.914 0.006 0.000 3.523 91 V HA -0.072 4.048 4.120 0.001 0.000 0.255 91 V C 1.877 177.972 176.094 0.002 0.000 1.226 91 V CA 0.688 62.992 62.300 0.008 0.000 1.092 91 V CB 0.402 32.228 31.823 0.005 0.000 0.817 91 V HN 0.369 nan 8.190 nan 0.000 0.458 92 E N 1.495 121.693 120.200 -0.004 0.000 2.171 92 E HA -0.292 4.058 4.350 0.001 0.000 0.197 92 E C 1.397 177.997 176.600 -0.001 0.000 0.997 92 E CA 1.989 58.386 56.400 -0.006 0.000 0.810 92 E CB -0.297 29.397 29.700 -0.010 0.000 0.738 92 E HN 0.560 nan 8.360 nan 0.000 0.467 93 N N 0.275 118.977 118.700 0.003 0.000 2.328 93 N HA 0.236 4.977 4.740 0.001 0.000 0.247 93 N C -0.817 174.698 175.510 0.008 0.000 1.165 93 N CA 0.170 53.222 53.050 0.005 0.000 0.873 93 N CB 0.782 39.272 38.487 0.005 0.000 1.125 93 N HN 0.354 nan 8.380 nan 0.000 0.513 94 A N -0.334 122.492 122.820 0.010 0.000 2.310 94 A HA 0.527 4.847 4.320 0.001 0.000 0.260 94 A C 0.161 177.752 177.584 0.012 0.000 1.112 94 A CA -0.323 51.722 52.037 0.013 0.000 0.804 94 A CB 0.297 19.307 19.000 0.017 0.000 1.081 94 A HN 0.245 nan 8.150 nan 0.000 0.499 95 S N 0.472 116.180 115.700 0.013 0.000 2.774 95 S HA 0.561 5.031 4.470 0.001 0.000 0.297 95 S C -2.818 171.790 174.600 0.013 0.000 1.143 95 S CA -1.205 57.002 58.200 0.012 0.000 1.090 95 S CB 0.186 63.393 63.200 0.011 0.000 1.019 95 S HN 0.531 nan 8.310 nan 0.000 0.482 96 P HA 0.091 nan 4.420 nan 0.000 0.258 96 P C -0.157 177.150 177.300 0.012 0.000 1.172 96 P CA 0.247 63.354 63.100 0.012 0.000 0.762 96 P CB 0.310 32.016 31.700 0.011 0.000 0.764 97 K N 0.000 120.408 120.400 0.013 0.000 2.780 97 K HA 0.000 4.320 4.320 0.001 0.000 0.191 97 K CA 0.000 56.294 56.287 0.012 0.000 0.838 97 K CB 0.000 32.508 32.500 0.014 0.000 1.064 97 K HN 0.000 nan 8.250 nan 0.000 0.543