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 3i18_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKVTYDGVYV XSVKDDVPAA DVLHAGDLIT EIDGNAFKSS QEFIDYIHSK DATA SEQUENCE KVGDTVKINY KHGDKNEQAD IKLTAIDKKG TPGIGITLVD DLXXXXHHH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.097 176.094 0.005 0.000 1.182 2 V CA 0.000 62.302 62.300 0.003 0.000 1.235 2 V CB 0.000 31.824 31.823 0.002 0.000 1.184 3 K N 4.939 125.343 120.400 0.006 0.000 2.106 3 K HA 0.757 5.075 4.320 -0.002 0.000 0.246 3 K C 0.093 176.703 176.600 0.016 0.000 0.987 3 K CA -0.591 55.701 56.287 0.009 0.000 0.904 3 K CB 2.087 34.591 32.500 0.006 0.000 1.071 3 K HN 0.753 nan 8.250 nan 0.000 0.453 4 V N 1.111 121.038 119.914 0.021 0.000 2.953 4 V HA -0.079 4.039 4.120 -0.002 0.000 0.304 4 V C 0.049 176.172 176.094 0.049 0.000 1.138 4 V CA 0.783 63.103 62.300 0.032 0.000 1.266 4 V CB 0.873 32.719 31.823 0.038 0.000 0.923 4 V HN 0.922 nan 8.190 nan 0.000 0.505 5 T N 6.430 121.014 114.554 0.050 0.000 2.817 5 T HA 0.315 4.664 4.350 -0.002 0.000 0.293 5 T C -0.907 173.859 174.700 0.110 0.000 0.964 5 T CA -0.208 61.926 62.100 0.058 0.000 1.085 5 T CB 0.163 69.044 68.868 0.021 0.000 0.921 5 T HN 0.679 nan 8.240 nan 0.000 0.502 6 Y N 4.635 124.912 120.300 -0.038 0.000 2.342 6 Y HA 0.347 4.896 4.550 -0.003 0.000 0.338 6 Y C 0.766 176.610 175.900 -0.094 0.000 0.965 6 Y CA -1.166 56.907 58.100 -0.046 0.000 1.159 6 Y CB 1.040 39.468 38.460 -0.054 0.000 1.157 6 Y HN 0.724 nan 8.280 nan 0.000 0.486 7 D N 3.516 123.635 120.400 -0.469 0.000 2.249 7 D HA 0.227 4.866 4.640 -0.002 0.000 0.205 7 D C 1.100 176.948 176.300 -0.753 0.000 0.962 7 D CA 1.453 55.174 54.000 -0.465 0.000 0.860 7 D CB 0.529 41.174 40.800 -0.259 0.000 0.955 7 D HN 0.842 nan 8.370 nan 0.000 0.505 8 G N -0.204 107.844 108.800 -1.252 0.000 2.291 8 G HA2 0.044 4.003 3.960 -0.002 0.000 0.249 8 G HA3 0.044 4.003 3.960 -0.002 0.000 0.249 8 G C -1.761 172.803 174.900 -0.559 0.000 1.340 8 G CA -0.190 44.305 45.100 -1.009 0.000 1.017 8 G HN 0.158 nan 8.290 nan 0.000 0.470 9 V N 0.428 120.201 119.914 -0.234 0.000 2.495 9 V HA 0.762 4.881 4.120 -0.002 0.000 0.298 9 V C -1.134 174.793 176.094 -0.279 0.000 1.031 9 V CA -0.962 61.225 62.300 -0.187 0.000 0.871 9 V CB 1.133 32.733 31.823 -0.373 0.000 0.988 9 V HN 0.709 nan 8.190 nan 0.000 0.432 10 Y N 4.761 125.027 120.300 -0.057 0.000 2.327 10 Y HA 0.513 5.062 4.550 -0.002 0.000 0.336 10 Y C 0.641 176.538 175.900 -0.005 0.000 1.035 10 Y CA -0.228 57.859 58.100 -0.021 0.000 1.165 10 Y CB 1.579 40.034 38.460 -0.007 0.000 1.181 10 Y HN 0.487 nan 8.280 nan 0.000 0.494 14 V N 4.208 124.167 119.914 0.075 0.000 2.577 14 V HA 0.504 4.623 4.120 -0.002 0.000 0.303 14 V C -0.142 175.982 176.094 0.050 0.000 1.042 14 V CA -0.974 61.359 62.300 0.055 0.000 0.872 14 V CB 1.833 33.640 31.823 -0.027 0.000 0.998 14 V HN 0.880 nan 8.190 nan 0.000 0.423 15 K N 2.425 122.853 120.400 0.047 0.000 2.451 15 K HA 0.045 4.363 4.320 -0.002 0.000 0.280 15 K C 0.615 177.198 176.600 -0.030 0.000 1.020 15 K CA 0.186 56.462 56.287 -0.018 0.000 1.008 15 K CB 0.539 32.980 32.500 -0.099 0.000 0.917 15 K HN 0.916 nan 8.250 nan 0.000 0.478 16 D N 1.138 121.524 120.400 -0.024 0.000 2.363 16 D HA -0.119 4.520 4.640 -0.002 0.000 0.226 16 D C 0.190 176.471 176.300 -0.032 0.000 1.020 16 D CA 0.468 54.452 54.000 -0.026 0.000 0.892 16 D CB 0.145 40.939 40.800 -0.010 0.000 0.900 16 D HN 0.510 nan 8.370 nan 0.000 0.531 17 D N 0.172 120.548 120.400 -0.040 0.000 2.623 17 D HA 0.091 4.730 4.640 -0.002 0.000 0.252 17 D C 0.332 176.606 176.300 -0.043 0.000 1.294 17 D CA -0.677 53.300 54.000 -0.038 0.000 0.824 17 D CB -0.149 40.628 40.800 -0.037 0.000 1.070 17 D HN 0.220 nan 8.370 nan 0.000 0.487 18 V N -4.442 115.444 119.914 -0.047 0.000 3.074 18 V HA 0.566 4.685 4.120 -0.002 0.000 0.314 18 V C -1.990 174.078 176.094 -0.044 0.000 1.117 18 V CA -2.157 60.116 62.300 -0.045 0.000 1.014 18 V CB 1.846 33.640 31.823 -0.049 0.000 1.057 18 V HN -0.361 nan 8.190 nan 0.000 0.438 19 P HA -0.145 nan 4.420 nan 0.000 0.216 19 P C 1.667 178.937 177.300 -0.051 0.000 1.150 19 P CA 2.550 65.629 63.100 -0.036 0.000 0.843 19 P CB 0.033 31.718 31.700 -0.025 0.000 0.787 20 A N 0.048 122.835 122.820 -0.054 0.000 1.978 20 A HA -0.170 4.149 4.320 -0.002 0.000 0.220 20 A C 2.267 179.774 177.584 -0.129 0.000 1.170 20 A CA 1.988 53.977 52.037 -0.080 0.000 0.636 20 A CB -1.556 17.412 19.000 -0.054 0.000 0.810 20 A HN 0.224 nan 8.150 nan 0.000 0.448 21 A N -0.875 121.878 122.820 -0.113 0.000 2.125 21 A HA -0.108 4.211 4.320 -0.002 0.000 0.219 21 A C 1.579 179.055 177.584 -0.178 0.000 1.156 21 A CA 1.783 53.729 52.037 -0.152 0.000 0.671 21 A CB -0.406 18.537 19.000 -0.095 0.000 0.794 21 A HN 0.423 nan 8.150 nan 0.000 0.459 22 D N -1.927 118.400 120.400 -0.122 0.000 2.339 22 D HA 0.213 4.852 4.640 -0.002 0.000 0.217 22 D C 1.192 177.439 176.300 -0.088 0.000 1.050 22 D CA 0.516 54.465 54.000 -0.085 0.000 0.856 22 D CB 0.574 41.349 40.800 -0.041 0.000 0.922 22 D HN 0.182 nan 8.370 nan 0.000 0.518 23 V N -0.834 118.984 119.914 -0.159 0.000 3.279 23 V HA 0.234 4.352 4.120 -0.002 0.000 0.213 23 V C 0.782 176.689 176.094 -0.311 0.000 1.335 23 V CA -0.074 62.136 62.300 -0.151 0.000 1.317 23 V CB 0.350 32.096 31.823 -0.128 0.000 1.209 23 V HN -0.056 nan 8.190 nan 0.000 0.525 24 L N 0.348 121.325 121.223 -0.410 0.000 2.439 24 L HA 0.544 4.882 4.340 -0.002 0.000 0.259 24 L C -0.473 176.120 176.870 -0.462 0.000 1.129 24 L CA -0.195 54.378 54.840 -0.444 0.000 0.803 24 L CB 0.738 42.589 42.059 -0.348 0.000 1.161 24 L HN 0.379 nan 8.230 nan 0.000 0.462 25 H N -0.712 118.289 119.070 -0.114 0.000 2.980 25 H HA 0.521 5.076 4.556 -0.002 0.000 0.367 25 H C -0.483 174.882 175.328 0.063 0.000 1.206 25 H CA -0.626 55.423 56.048 0.001 0.000 1.126 25 H CB 1.696 31.497 29.762 0.066 0.000 1.838 25 H HN 0.718 nan 8.280 nan 0.000 0.552 26 A N 0.866 123.808 122.820 0.203 0.000 2.520 26 A HA 0.421 4.739 4.320 -0.002 0.000 0.245 26 A C 1.444 179.135 177.584 0.178 0.000 1.072 26 A CA 1.066 53.194 52.037 0.152 0.000 0.761 26 A CB -1.013 18.059 19.000 0.120 0.000 1.004 26 A HN 1.248 nan 8.150 nan 0.000 0.499 27 G N 2.118 111.020 108.800 0.170 0.000 2.232 27 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.226 27 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.226 27 G C -0.037 175.008 174.900 0.241 0.000 0.996 27 G CA 0.188 45.402 45.100 0.191 0.000 0.626 27 G HN 0.797 nan 8.290 nan 0.000 0.509 28 D N 0.412 120.951 120.400 0.231 0.000 2.399 28 D HA 0.450 5.089 4.640 -0.002 0.000 0.241 28 D C 0.297 176.657 176.300 0.101 0.000 1.133 28 D CA 0.072 54.209 54.000 0.229 0.000 0.890 28 D CB 1.613 42.557 40.800 0.239 0.000 1.201 28 D HN 0.374 nan 8.370 nan 0.000 0.432 29 L N 2.563 123.794 121.223 0.014 0.000 2.287 29 L HA 0.411 4.750 4.340 -0.002 0.000 0.287 29 L C -0.871 175.931 176.870 -0.113 0.000 1.022 29 L CA -0.347 54.318 54.840 -0.291 0.000 0.814 29 L CB 0.841 42.598 42.059 -0.504 0.000 1.217 29 L HN 0.290 nan 8.230 nan 0.000 0.420 30 I N 4.969 125.459 120.570 -0.133 0.000 2.325 30 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 30 I C 1.031 177.154 176.117 0.009 0.000 1.019 30 I CA -0.005 61.312 61.300 0.028 0.000 1.302 30 I CB 1.504 39.511 38.000 0.011 0.000 1.401 30 I HN 0.835 nan 8.210 nan 0.000 0.485 31 T N 1.199 115.753 114.554 -0.000 0.000 3.023 31 T HA 0.289 4.638 4.350 -0.002 0.000 0.249 31 T C 0.539 175.152 174.700 -0.146 0.000 1.050 31 T CA 0.082 62.073 62.100 -0.182 0.000 1.088 31 T CB 0.323 69.090 68.868 -0.169 0.000 0.946 31 T HN 0.552 nan 8.240 nan 0.000 0.480 32 E N -0.053 120.238 120.200 0.152 0.000 2.372 32 E HA 0.629 4.978 4.350 -0.002 0.000 0.279 32 E C -1.913 174.887 176.600 0.334 0.000 0.946 32 E CA -0.779 55.758 56.400 0.228 0.000 0.769 32 E CB 3.075 32.815 29.700 0.068 0.000 1.230 32 E HN 0.259 nan 8.360 nan 0.000 0.442 33 I N 1.755 122.502 120.570 0.294 0.000 2.499 33 I HA 0.234 4.403 4.170 -0.002 0.000 0.288 33 I C -1.147 174.953 176.117 -0.028 0.000 1.048 33 I CA -0.225 61.165 61.300 0.149 0.000 1.062 33 I CB 1.132 39.198 38.000 0.109 0.000 1.238 33 I HN 0.498 nan 8.210 nan 0.000 0.426 34 D N 5.714 126.131 120.400 0.029 0.000 2.723 34 D HA -0.175 4.464 4.640 -0.002 0.000 0.236 34 D C 0.911 177.213 176.300 0.003 0.000 1.138 34 D CA 1.779 55.795 54.000 0.027 0.000 0.676 34 D CB -1.089 39.750 40.800 0.064 0.000 1.069 34 D HN 1.219 nan 8.370 nan 0.000 0.430 35 G N -0.860 107.952 108.800 0.021 0.000 2.162 35 G HA2 -0.332 3.626 3.960 -0.002 0.000 0.260 35 G HA3 -0.332 3.626 3.960 -0.002 0.000 0.260 35 G C 0.117 175.017 174.900 0.001 0.000 0.976 35 G CA 0.352 45.462 45.100 0.015 0.000 0.655 35 G HN 0.503 nan 8.290 nan 0.000 0.533 36 N N -0.011 118.684 118.700 -0.008 0.000 2.229 36 N HA 0.664 5.403 4.740 -0.002 0.000 0.298 36 N C -0.094 175.439 175.510 0.039 0.000 1.114 36 N CA 0.215 53.260 53.050 -0.008 0.000 0.776 36 N CB 1.998 40.458 38.487 -0.045 0.000 1.501 36 N HN 0.572 nan 8.380 nan 0.000 0.474 37 A N 1.333 124.146 122.820 -0.011 0.000 2.327 37 A HA 0.670 4.989 4.320 -0.002 0.000 0.283 37 A C -0.538 177.031 177.584 -0.024 0.000 1.127 37 A CA -0.412 51.553 52.037 -0.119 0.000 0.810 37 A CB -0.208 18.692 19.000 -0.167 0.000 1.066 37 A HN 0.558 nan 8.150 nan 0.000 0.492 38 F N -0.413 119.594 119.950 0.096 0.000 2.483 38 F HA 0.669 5.194 4.527 -0.002 0.000 0.329 38 F C 0.509 176.432 175.800 0.206 0.000 1.064 38 F CA -1.226 56.851 58.000 0.128 0.000 0.986 38 F CB 1.619 40.733 39.000 0.190 0.000 1.218 38 F HN 0.485 nan 8.300 nan 0.000 0.484 39 K N 0.369 120.882 120.400 0.189 0.000 2.399 39 K HA 0.305 4.624 4.320 -0.002 0.000 0.204 39 K C -0.636 175.612 176.600 -0.588 0.000 1.023 39 K CA 0.156 56.387 56.287 -0.093 0.000 1.127 39 K CB 0.289 32.744 32.500 -0.075 0.000 0.856 39 K HN 0.823 nan 8.250 nan 0.000 0.514 40 S N -1.818 113.745 115.700 -0.229 0.000 2.611 40 S HA 0.038 4.506 4.470 -0.002 0.000 0.270 40 S C 0.724 175.422 174.600 0.164 0.000 1.131 40 S CA -0.473 57.547 58.200 -0.300 0.000 0.826 40 S CB 1.075 64.151 63.200 -0.207 0.000 1.095 40 S HN 0.032 nan 8.310 nan 0.000 0.461 41 S N 0.651 116.430 115.700 0.132 0.000 2.399 41 S HA -0.156 4.312 4.470 -0.002 0.000 0.231 41 S C 1.589 176.207 174.600 0.031 0.000 1.022 41 S CA 1.098 59.357 58.200 0.099 0.000 0.983 41 S CB -0.663 62.566 63.200 0.048 0.000 0.803 41 S HN 0.656 nan 8.310 nan 0.000 0.480 42 Q N 1.350 121.149 119.800 -0.002 0.000 2.084 42 Q HA -0.088 4.250 4.340 -0.002 0.000 0.202 42 Q C 2.236 178.221 176.000 -0.024 0.000 0.978 42 Q CA 1.801 57.583 55.803 -0.037 0.000 0.844 42 Q CB -0.562 28.160 28.738 -0.028 0.000 0.898 42 Q HN 0.867 nan 8.270 nan 0.000 0.426 43 E N -0.183 120.038 120.200 0.036 0.000 2.072 43 E HA -0.166 4.182 4.350 -0.002 0.000 0.191 43 E C 1.855 178.491 176.600 0.060 0.000 0.985 43 E CA 0.538 56.979 56.400 0.068 0.000 0.801 43 E CB -0.153 29.627 29.700 0.132 0.000 0.750 43 E HN 0.281 nan 8.360 nan 0.000 0.452 44 F N 1.183 121.023 119.950 -0.184 0.000 2.102 44 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 44 F C 1.969 177.610 175.800 -0.266 0.000 1.105 44 F CA 1.623 59.358 58.000 -0.442 0.000 1.239 44 F CB -0.066 38.410 39.000 -0.873 0.000 0.991 44 F HN -0.011 nan 8.300 nan 0.000 0.474 45 I N 0.243 120.694 120.570 -0.200 0.000 2.202 45 I HA -0.282 3.886 4.170 -0.002 0.000 0.242 45 I C 2.022 177.845 176.117 -0.489 0.000 1.091 45 I CA 1.358 62.412 61.300 -0.410 0.000 1.368 45 I CB -0.680 37.063 38.000 -0.428 0.000 1.058 45 I HN 0.106 nan 8.210 nan 0.000 0.410 46 D N 0.288 120.512 120.400 -0.293 0.000 2.133 46 D HA -0.261 4.378 4.640 -0.002 0.000 0.195 46 D C 1.945 178.175 176.300 -0.117 0.000 0.997 46 D CA 1.562 55.448 54.000 -0.190 0.000 0.840 46 D CB -0.418 40.344 40.800 -0.064 0.000 0.947 46 D HN 0.390 nan 8.370 nan 0.000 0.452 47 Y N 1.267 121.449 120.300 -0.196 0.000 2.145 47 Y HA -0.187 4.362 4.550 -0.002 0.000 0.286 47 Y C 2.328 178.126 175.900 -0.171 0.000 1.145 47 Y CA 1.353 59.357 58.100 -0.160 0.000 1.148 47 Y CB -0.293 38.064 38.460 -0.172 0.000 0.981 47 Y HN -0.099 nan 8.280 nan 0.000 0.507 48 I N -0.452 119.986 120.570 -0.219 0.000 2.163 48 I HA -0.395 3.773 4.170 -0.002 0.000 0.243 48 I C 2.130 178.200 176.117 -0.078 0.000 1.085 48 I CA 1.871 63.051 61.300 -0.201 0.000 1.347 48 I CB -0.655 37.215 38.000 -0.218 0.000 1.044 48 I HN 0.361 nan 8.210 nan 0.000 0.408 49 H N -0.214 118.746 119.070 -0.184 0.000 2.518 49 H HA -0.093 4.462 4.556 -0.002 0.000 0.289 49 H C 2.299 177.531 175.328 -0.161 0.000 1.051 49 H CA 1.000 56.965 56.048 -0.138 0.000 1.280 49 H CB 0.092 29.800 29.762 -0.091 0.000 1.380 49 H HN 0.405 nan 8.280 nan 0.000 0.566 50 S N 0.155 115.786 115.700 -0.116 0.000 2.603 50 S HA 0.027 4.496 4.470 -0.002 0.000 0.220 50 S C 0.825 175.299 174.600 -0.211 0.000 0.967 50 S CA -0.099 57.997 58.200 -0.173 0.000 0.920 50 S CB 0.292 63.346 63.200 -0.243 0.000 0.773 50 S HN 0.070 nan 8.310 nan 0.000 0.529 51 K N 1.309 121.576 120.400 -0.222 0.000 2.526 51 K HA 0.589 4.908 4.320 -0.002 0.000 0.256 51 K C -0.479 176.052 176.600 -0.115 0.000 1.035 51 K CA -0.454 55.723 56.287 -0.184 0.000 1.011 51 K CB 0.421 32.800 32.500 -0.202 0.000 1.343 51 K HN 0.180 nan 8.250 nan 0.000 0.510 52 K N 0.021 120.367 120.400 -0.090 0.000 2.328 52 K HA 0.378 4.697 4.320 -0.002 0.000 0.246 52 K C -0.720 175.844 176.600 -0.060 0.000 0.955 52 K CA -0.884 55.361 56.287 -0.071 0.000 0.817 52 K CB 1.929 34.395 32.500 -0.058 0.000 1.208 52 K HN 0.083 nan 8.250 nan 0.000 0.432 53 V N 2.007 121.887 119.914 -0.057 0.000 2.694 53 V HA 0.093 4.212 4.120 -0.002 0.000 0.306 53 V C 1.407 177.478 176.094 -0.039 0.000 1.054 53 V CA 1.958 64.229 62.300 -0.048 0.000 1.161 53 V CB 0.360 32.153 31.823 -0.049 0.000 0.916 53 V HN 1.122 nan 8.190 nan 0.000 0.490 54 G N 3.529 112.310 108.800 -0.032 0.000 2.234 54 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.235 54 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.235 54 G C 0.019 174.907 174.900 -0.021 0.000 0.997 54 G CA 0.087 45.172 45.100 -0.025 0.000 0.623 54 G HN 0.669 nan 8.290 nan 0.000 0.514 55 D N 0.979 121.363 120.400 -0.026 0.000 2.360 55 D HA 0.544 5.182 4.640 -0.002 0.000 0.242 55 D C 0.475 176.770 176.300 -0.008 0.000 1.184 55 D CA 0.783 54.771 54.000 -0.020 0.000 0.930 55 D CB 0.777 41.556 40.800 -0.034 0.000 1.161 55 D HN 0.104 nan 8.370 nan 0.000 0.447 56 T N 0.265 114.822 114.554 0.005 0.000 2.807 56 T HA 0.515 4.863 4.350 -0.002 0.000 0.279 56 T C -0.344 174.379 174.700 0.037 0.000 0.993 56 T CA -0.770 61.341 62.100 0.018 0.000 0.970 56 T CB 1.153 70.033 68.868 0.020 0.000 0.950 56 T HN 0.208 nan 8.240 nan 0.000 0.441 57 V N 1.115 121.057 119.914 0.047 0.000 2.628 57 V HA 0.688 4.807 4.120 -0.002 0.000 0.306 57 V C -0.267 175.876 176.094 0.081 0.000 1.045 57 V CA -1.249 61.098 62.300 0.078 0.000 0.905 57 V CB 1.659 33.532 31.823 0.083 0.000 0.997 57 V HN 0.797 nan 8.190 nan 0.000 0.436 58 K N 4.268 124.723 120.400 0.092 0.000 2.248 58 K HA 0.559 4.878 4.320 -0.002 0.000 0.281 58 K C -1.070 175.604 176.600 0.123 0.000 1.054 58 K CA -0.617 55.726 56.287 0.094 0.000 0.903 58 K CB 0.845 33.392 32.500 0.078 0.000 1.077 58 K HN 0.728 nan 8.250 nan 0.000 0.474 59 I N 3.898 124.560 120.570 0.154 0.000 2.406 59 I HA 0.210 4.379 4.170 -0.002 0.000 0.290 59 I C -0.762 175.522 176.117 0.279 0.000 0.999 59 I CA -0.892 60.539 61.300 0.218 0.000 1.124 59 I CB 1.365 39.486 38.000 0.201 0.000 1.289 59 I HN 0.659 nan 8.210 nan 0.000 0.441 60 N N 6.937 125.777 118.700 0.233 0.000 2.419 60 N HA 0.595 5.334 4.740 -0.002 0.000 0.277 60 N C -1.099 174.537 175.510 0.210 0.000 1.006 60 N CA -0.364 52.775 53.050 0.148 0.000 0.923 60 N CB 1.348 39.870 38.487 0.057 0.000 1.140 60 N HN 0.469 nan 8.380 nan 0.000 0.488 61 Y N -1.004 119.310 120.300 0.024 0.000 2.625 61 Y HA 0.535 5.083 4.550 -0.003 0.000 0.338 61 Y C -1.352 174.560 175.900 0.020 0.000 1.123 61 Y CA -1.552 56.553 58.100 0.010 0.000 1.046 61 Y CB 1.048 39.526 38.460 0.030 0.000 1.299 61 Y HN 0.277 nan 8.280 nan 0.000 0.464 62 K N 1.101 121.541 120.400 0.067 0.000 2.235 62 K HA 0.499 4.817 4.320 -0.002 0.000 0.266 62 K C -1.792 174.934 176.600 0.210 0.000 0.980 62 K CA -0.839 55.457 56.287 0.016 0.000 0.849 62 K CB 1.779 34.275 32.500 -0.006 0.000 1.098 62 K HN 0.900 nan 8.250 nan 0.000 0.445 63 H N 1.814 120.919 119.070 0.059 0.000 2.685 63 H HA 0.323 4.878 4.556 -0.002 0.000 0.307 63 H C 0.826 176.188 175.328 0.056 0.000 1.017 63 H CA 0.958 57.091 56.048 0.142 0.000 1.237 63 H CB 0.970 30.866 29.762 0.224 0.000 1.409 63 H HN 0.982 nan 8.280 nan 0.000 0.488 64 G N 5.011 113.672 108.800 -0.231 0.000 3.879 64 G HA2 -0.388 3.570 3.960 -0.002 0.000 0.318 64 G HA3 -0.388 3.570 3.960 -0.002 0.000 0.318 64 G C 0.344 175.188 174.900 -0.092 0.000 1.344 64 G CA 0.912 45.878 45.100 -0.224 0.000 1.024 64 G HN 0.812 nan 8.290 nan 0.000 0.681 65 D N -0.331 120.021 120.400 -0.080 0.000 2.865 65 D HA 0.521 5.160 4.640 -0.002 0.000 0.347 65 D C 0.025 176.303 176.300 -0.038 0.000 1.498 65 D CA -0.173 53.800 54.000 -0.046 0.000 0.787 65 D CB 0.298 41.072 40.800 -0.043 0.000 1.190 65 D HN 0.608 nan 8.370 nan 0.000 0.445 66 K N 0.142 120.521 120.400 -0.035 0.000 2.525 66 K HA 0.350 4.669 4.320 -0.002 0.000 0.254 66 K C -1.201 175.354 176.600 -0.075 0.000 0.934 66 K CA -0.712 55.550 56.287 -0.042 0.000 0.802 66 K CB 2.102 34.587 32.500 -0.025 0.000 1.295 66 K HN 0.008 nan 8.250 nan 0.000 0.433 67 N N 2.745 121.386 118.700 -0.098 0.000 2.406 67 N HA 0.068 4.807 4.740 -0.002 0.000 0.251 67 N C -0.708 174.671 175.510 -0.220 0.000 1.069 67 N CA -0.285 52.673 53.050 -0.152 0.000 0.947 67 N CB 0.842 39.265 38.487 -0.106 0.000 1.111 67 N HN 0.304 nan 8.380 nan 0.000 0.497 68 E N 1.477 121.414 120.200 -0.438 0.000 2.259 68 E HA 0.332 4.681 4.350 -0.002 0.000 0.257 68 E C -0.540 175.791 176.600 -0.449 0.000 0.998 68 E CA -0.496 55.603 56.400 -0.501 0.000 0.866 68 E CB 1.724 30.977 29.700 -0.744 0.000 1.220 68 E HN 0.480 nan 8.360 nan 0.000 0.415 69 Q N -0.348 119.335 119.800 -0.195 0.000 2.320 69 Q HA 0.621 4.960 4.340 -0.002 0.000 0.272 69 Q C -2.069 174.003 176.000 0.120 0.000 1.023 69 Q CA -0.527 55.279 55.803 0.005 0.000 0.855 69 Q CB 2.070 30.808 28.738 0.000 0.000 1.367 69 Q HN 0.594 nan 8.270 nan 0.000 0.406 70 A N 2.821 125.763 122.820 0.203 0.000 2.608 70 A HA 0.549 4.868 4.320 -0.002 0.000 0.292 70 A C -1.877 175.783 177.584 0.125 0.000 1.066 70 A CA -0.781 51.353 52.037 0.162 0.000 0.676 70 A CB 1.636 20.760 19.000 0.207 0.000 1.277 70 A HN 0.708 nan 8.150 nan 0.000 0.413 71 D N 0.616 121.065 120.400 0.082 0.000 2.175 71 D HA 0.647 5.286 4.640 -0.002 0.000 0.248 71 D C -0.615 175.711 176.300 0.043 0.000 1.047 71 D CA 0.374 54.411 54.000 0.061 0.000 0.883 71 D CB 1.505 42.333 40.800 0.046 0.000 1.180 71 D HN 0.433 nan 8.370 nan 0.000 0.438 72 I N 1.239 121.830 120.570 0.035 0.000 2.533 72 I HA 0.193 4.361 4.170 -0.002 0.000 0.290 72 I C 0.065 176.188 176.117 0.011 0.000 1.056 72 I CA -0.906 60.402 61.300 0.014 0.000 1.057 72 I CB 2.417 40.420 38.000 0.005 0.000 1.240 72 I HN -0.017 nan 8.210 nan 0.000 0.423 73 K N 6.348 126.749 120.400 0.001 0.000 2.249 73 K HA 0.507 4.826 4.320 -0.002 0.000 0.280 73 K C -0.851 175.743 176.600 -0.010 0.000 1.033 73 K CA -0.444 55.841 56.287 -0.004 0.000 0.946 73 K CB 0.872 33.367 32.500 -0.008 0.000 1.005 73 K HN 0.532 nan 8.250 nan 0.000 0.469 74 L N 2.915 124.130 121.223 -0.014 0.000 2.397 74 L HA 0.222 4.560 4.340 -0.002 0.000 0.271 74 L C 0.716 177.571 176.870 -0.026 0.000 1.148 74 L CA -0.156 54.672 54.840 -0.020 0.000 0.825 74 L CB 1.398 43.439 42.059 -0.029 0.000 1.117 74 L HN 0.769 nan 8.230 nan 0.000 0.456 75 T N 1.227 115.764 114.554 -0.028 0.000 2.883 75 T HA 0.699 5.048 4.350 -0.002 0.000 0.284 75 T C -0.708 173.967 174.700 -0.042 0.000 1.041 75 T CA -0.449 61.630 62.100 -0.035 0.000 1.007 75 T CB 1.649 70.494 68.868 -0.037 0.000 1.220 75 T HN 0.646 nan 8.240 nan 0.000 0.552 76 A N 1.381 124.171 122.820 -0.049 0.000 2.320 76 A HA 0.520 4.839 4.320 -0.002 0.000 0.287 76 A C 0.851 178.399 177.584 -0.060 0.000 1.181 76 A CA -0.431 51.571 52.037 -0.058 0.000 0.831 76 A CB -0.395 18.571 19.000 -0.056 0.000 1.102 76 A HN 0.797 nan 8.150 nan 0.000 0.513 77 I N -0.704 119.829 120.570 -0.061 0.000 3.956 77 I HA 0.321 4.490 4.170 -0.002 0.000 0.333 77 I C -0.199 175.885 176.117 -0.055 0.000 1.302 77 I CA -0.350 60.918 61.300 -0.053 0.000 1.122 77 I CB -0.272 37.724 38.000 -0.007 0.000 1.013 77 I HN 0.454 nan 8.210 nan 0.000 0.405 78 D N -0.330 120.030 120.400 -0.066 0.000 2.599 78 D HA 0.171 4.810 4.640 -0.002 0.000 0.252 78 D C 0.435 176.706 176.300 -0.048 0.000 1.232 78 D CA -0.728 53.241 54.000 -0.052 0.000 0.819 78 D CB 0.820 41.573 40.800 -0.079 0.000 1.401 78 D HN 0.117 nan 8.370 nan 0.000 0.429 79 K N -0.285 120.097 120.400 -0.030 0.000 2.442 79 K HA -0.060 4.258 4.320 -0.002 0.000 0.198 79 K C 0.835 177.413 176.600 -0.036 0.000 1.044 79 K CA 0.560 56.830 56.287 -0.027 0.000 0.948 79 K CB -0.075 32.417 32.500 -0.013 0.000 0.762 79 K HN 0.062 nan 8.250 nan 0.000 0.472 80 K N 0.266 120.637 120.400 -0.048 0.000 2.444 80 K HA 0.065 4.384 4.320 -0.002 0.000 0.193 80 K C 0.954 177.512 176.600 -0.070 0.000 1.024 80 K CA 0.778 57.032 56.287 -0.055 0.000 1.077 80 K CB 0.564 33.026 32.500 -0.062 0.000 0.833 80 K HN 0.536 nan 8.250 nan 0.000 0.517 81 G N 1.549 110.304 108.800 -0.075 0.000 2.141 81 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.242 81 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.242 81 G C 0.109 174.942 174.900 -0.111 0.000 0.982 81 G CA 0.347 45.398 45.100 -0.080 0.000 0.662 81 G HN 0.222 nan 8.290 nan 0.000 0.527 82 T N 2.893 117.358 114.554 -0.148 0.000 2.867 82 T HA 0.417 4.765 4.350 -0.002 0.000 0.297 82 T C -1.921 172.674 174.700 -0.176 0.000 0.989 82 T CA 0.004 61.963 62.100 -0.234 0.000 1.159 82 T CB 1.317 69.987 68.868 -0.330 0.000 0.928 82 T HN 0.180 nan 8.240 nan 0.000 0.538 83 P HA 0.490 nan 4.420 nan 0.000 0.275 83 P C -0.055 177.230 177.300 -0.026 0.000 1.228 83 P CA -0.156 62.895 63.100 -0.083 0.000 0.786 83 P CB 0.851 32.504 31.700 -0.078 0.000 0.927 84 G N 0.793 109.590 108.800 -0.006 0.000 2.646 84 G HA2 0.349 4.307 3.960 -0.002 0.000 0.291 84 G HA3 0.349 4.307 3.960 -0.002 0.000 0.291 84 G C 0.153 175.068 174.900 0.026 0.000 1.445 84 G CA -0.625 44.499 45.100 0.040 0.000 0.814 84 G HN 0.348 nan 8.290 nan 0.000 0.495 85 I N 0.440 121.041 120.570 0.051 0.000 2.584 85 I HA 0.216 4.384 4.170 -0.002 0.000 0.255 85 I C 1.823 177.967 176.117 0.045 0.000 1.145 85 I CA 1.253 62.579 61.300 0.044 0.000 1.462 85 I CB 0.166 38.211 38.000 0.075 0.000 1.102 85 I HN 1.020 nan 8.210 nan 0.000 0.433 86 G N 2.605 111.455 108.800 0.083 0.000 2.309 86 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.183 86 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.183 86 G C -0.077 174.928 174.900 0.174 0.000 1.063 86 G CA 0.043 45.190 45.100 0.077 0.000 0.768 86 G HN 0.435 nan 8.290 nan 0.000 0.490 87 I N -2.647 118.064 120.570 0.235 0.000 3.074 87 I HA 0.936 5.105 4.170 -0.002 0.000 0.310 87 I C 0.056 176.258 176.117 0.142 0.000 1.153 87 I CA -0.802 60.624 61.300 0.210 0.000 0.993 87 I CB 2.271 40.358 38.000 0.145 0.000 1.237 87 I HN 0.247 nan 8.210 nan 0.000 0.443 88 T N 1.641 116.218 114.554 0.038 0.000 2.918 88 T HA 0.774 5.123 4.350 -0.002 0.000 0.286 88 T C -0.491 174.272 174.700 0.105 0.000 1.026 88 T CA -0.784 61.304 62.100 -0.018 0.000 1.031 88 T CB 1.843 70.608 68.868 -0.172 0.000 1.046 88 T HN 0.595 nan 8.240 nan 0.000 0.479 89 L N 1.964 123.289 121.223 0.169 0.000 2.333 89 L HA 0.471 4.809 4.340 -0.002 0.000 0.269 89 L C 1.498 178.435 176.870 0.113 0.000 1.010 89 L CA -1.405 53.518 54.840 0.138 0.000 0.818 89 L CB 1.773 43.909 42.059 0.129 0.000 1.306 89 L HN 0.475 nan 8.230 nan 0.000 0.430 90 V N 0.297 120.278 119.914 0.112 0.000 2.568 90 V HA -0.254 3.864 4.120 -0.002 0.000 0.253 90 V C 1.743 177.886 176.094 0.082 0.000 1.072 90 V CA 2.126 64.477 62.300 0.086 0.000 1.084 90 V CB -0.539 31.331 31.823 0.079 0.000 0.676 90 V HN 0.928 nan 8.190 nan 0.000 0.469 91 D N -0.083 120.378 120.400 0.101 0.000 2.264 91 D HA -0.166 4.472 4.640 -0.002 0.000 0.208 91 D C 1.716 178.069 176.300 0.088 0.000 0.966 91 D CA 0.808 54.863 54.000 0.092 0.000 0.864 91 D CB -0.061 40.795 40.800 0.094 0.000 0.933 91 D HN 0.406 nan 8.370 nan 0.000 0.499 92 D N -0.239 120.227 120.400 0.110 0.000 2.263 92 D HA -0.075 4.563 4.640 -0.002 0.000 0.208 92 D C 0.992 177.336 176.300 0.073 0.000 0.971 92 D CA 0.377 54.450 54.000 0.122 0.000 0.867 92 D CB 0.058 40.941 40.800 0.139 0.000 0.929 92 D HN 0.343 nan 8.370 nan 0.000 0.492 99 H N 0.952 119.942 119.070 -0.133 0.000 2.771 99 H HA 0.422 4.976 4.556 -0.002 0.000 0.367 99 H C -0.201 174.936 175.328 -0.319 0.000 1.172 99 H CA -0.478 55.445 56.048 -0.209 0.000 1.186 99 H CB 1.335 31.057 29.762 -0.066 0.000 1.790 99 H HN 0.460 nan 8.280 nan 0.000 0.556 100 H N 0.000 119.180 119.070 0.183 0.000 2.539 100 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 100 H CA 0.000 56.137 56.048 0.148 0.000 1.023 100 H CB 0.000 29.848 29.762 0.143 0.000 1.292 100 H HN 0.000 nan 8.280 nan 0.000 0.496