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 2ivy_1_A DATA FIRST_RESID 2 DATA SEQUENCE AMLYLIFYDI TDDNLRNRVA EFLKKKGLDR IQYSVFMGDL NSSRLKDVEA DATA SEQUENCE GLKIIGNRKK LQEDERFFIL IVPITENQFR ERIVIGYS 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 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.062 52.037 0.042 0.000 0.836 2 A CB 0.000 19.031 19.000 0.051 0.000 0.831 3 M N 1.711 121.332 119.600 0.035 0.000 2.250 3 M HA 0.363 4.843 4.480 0.001 0.000 0.344 3 M C -0.089 176.120 176.300 -0.152 0.000 1.150 3 M CA -0.653 54.577 55.300 -0.117 0.000 1.147 3 M CB 1.046 33.481 32.600 -0.275 0.000 1.498 3 M HN 0.727 nan 8.290 nan 0.000 0.461 4 L N 3.016 124.103 121.223 -0.227 0.000 2.349 4 L HA 0.302 4.643 4.340 0.001 0.000 0.275 4 L C -1.550 175.089 176.870 -0.385 0.000 1.115 4 L CA 0.366 55.100 54.840 -0.178 0.000 0.820 4 L CB 0.229 42.210 42.059 -0.131 0.000 1.135 4 L HN 0.389 nan 8.230 nan 0.000 0.445 5 Y N 4.419 124.703 120.300 -0.026 0.000 2.485 5 Y HA 0.581 5.131 4.550 0.000 0.000 0.345 5 Y C -0.626 175.273 175.900 -0.002 0.000 0.998 5 Y CA -0.866 57.232 58.100 -0.003 0.000 1.059 5 Y CB 1.876 40.337 38.460 0.002 0.000 1.234 5 Y HN 0.482 nan 8.280 nan 0.000 0.461 6 L N 4.152 125.484 121.223 0.183 0.000 2.317 6 L HA 0.633 4.974 4.340 0.001 0.000 0.281 6 L C -1.159 175.837 176.870 0.210 0.000 1.024 6 L CA -0.553 54.387 54.840 0.167 0.000 0.810 6 L CB 0.788 42.944 42.059 0.162 0.000 1.240 6 L HN 0.500 nan 8.230 nan 0.000 0.427 7 I N 5.558 126.261 120.570 0.222 0.000 2.439 7 I HA 0.310 4.481 4.170 0.001 0.000 0.285 7 I C -1.184 175.107 176.117 0.291 0.000 1.021 7 I CA -0.517 60.920 61.300 0.229 0.000 1.091 7 I CB 1.457 39.566 38.000 0.182 0.000 1.242 7 I HN 0.505 nan 8.210 nan 0.000 0.439 8 F N 8.986 129.006 119.950 0.117 0.000 2.480 8 F HA 0.719 5.247 4.527 0.001 0.000 0.329 8 F C -1.188 174.677 175.800 0.109 0.000 1.091 8 F CA -0.612 57.426 58.000 0.065 0.000 0.972 8 F CB 1.262 40.317 39.000 0.092 0.000 1.150 8 F HN 0.370 nan 8.300 nan 0.000 0.467 9 Y N 1.635 121.327 120.300 -1.012 0.000 2.588 9 Y HA 0.628 5.178 4.550 0.000 0.000 0.343 9 Y C -1.981 173.341 175.900 -0.964 0.000 1.065 9 Y CA -1.668 55.922 58.100 -0.850 0.000 1.038 9 Y CB 1.362 39.524 38.460 -0.496 0.000 1.297 9 Y HN 0.535 nan 8.280 nan 0.000 0.467 10 D N 2.040 122.305 120.400 -0.226 0.000 2.402 10 D HA 0.456 5.096 4.640 0.001 0.000 0.252 10 D C -1.648 174.660 176.300 0.014 0.000 1.294 10 D CA -0.073 53.892 54.000 -0.059 0.000 0.948 10 D CB 0.719 41.601 40.800 0.136 0.000 1.202 10 D HN 0.693 nan 8.370 nan 0.000 0.561 11 I N 3.395 123.980 120.570 0.026 0.000 2.468 11 I HA 0.156 4.326 4.170 0.001 0.000 0.284 11 I C 1.548 177.719 176.117 0.090 0.000 1.038 11 I CA -0.491 60.808 61.300 -0.000 0.000 1.083 11 I CB 2.109 40.020 38.000 -0.148 0.000 1.223 11 I HN 0.324 nan 8.210 nan 0.000 0.443 12 T N -0.292 114.330 114.554 0.115 0.000 2.985 12 T HA -0.063 4.287 4.350 0.001 0.000 0.266 12 T C 0.589 175.356 174.700 0.111 0.000 1.076 12 T CA 0.356 62.523 62.100 0.111 0.000 1.135 12 T CB -0.198 68.730 68.868 0.100 0.000 0.890 12 T HN 0.516 nan 8.240 nan 0.000 0.480 13 D N 1.490 121.963 120.400 0.122 0.000 2.339 13 D HA 0.138 4.778 4.640 0.001 0.000 0.256 13 D C 0.550 176.911 176.300 0.101 0.000 1.214 13 D CA -0.280 53.783 54.000 0.106 0.000 0.877 13 D CB 0.683 41.549 40.800 0.110 0.000 1.111 13 D HN -0.041 nan 8.370 nan 0.000 0.478 14 D N 2.572 123.027 120.400 0.092 0.000 2.123 14 D HA -0.214 4.426 4.640 0.001 0.000 0.196 14 D C 1.576 177.922 176.300 0.077 0.000 0.992 14 D CA 0.754 54.813 54.000 0.097 0.000 0.833 14 D CB -0.113 40.743 40.800 0.092 0.000 0.954 14 D HN 0.560 nan 8.370 nan 0.000 0.455 15 N N 0.646 119.383 118.700 0.062 0.000 2.084 15 N HA -0.122 4.618 4.740 0.001 0.000 0.190 15 N C 2.017 177.551 175.510 0.041 0.000 1.030 15 N CA 0.724 53.801 53.050 0.045 0.000 0.849 15 N CB -0.091 38.415 38.487 0.032 0.000 1.012 15 N HN 0.177 nan 8.380 nan 0.000 0.423 16 L N 0.727 121.988 121.223 0.064 0.000 2.093 16 L HA -0.069 4.272 4.340 0.001 0.000 0.208 16 L C 2.897 179.794 176.870 0.045 0.000 1.085 16 L CA 0.723 55.619 54.840 0.093 0.000 0.755 16 L CB -0.471 41.717 42.059 0.215 0.000 0.904 16 L HN 0.225 nan 8.230 nan 0.000 0.435 17 R N 0.480 120.996 120.500 0.028 0.000 2.081 17 R HA -0.158 4.182 4.340 0.001 0.000 0.235 17 R C 2.066 178.331 176.300 -0.058 0.000 1.131 17 R CA 1.619 57.692 56.100 -0.046 0.000 0.960 17 R CB -0.070 30.257 30.300 0.046 0.000 0.856 17 R HN 0.378 nan 8.270 nan 0.000 0.436 18 N N 0.631 119.333 118.700 0.003 0.000 2.166 18 N HA -0.134 4.607 4.740 0.001 0.000 0.186 18 N C 1.718 177.225 175.510 -0.005 0.000 1.019 18 N CA 1.079 54.137 53.050 0.014 0.000 0.856 18 N CB -0.229 38.284 38.487 0.044 0.000 0.993 18 N HN 0.257 nan 8.380 nan 0.000 0.426 19 R N 0.265 120.755 120.500 -0.017 0.000 2.081 19 R HA -0.014 4.327 4.340 0.001 0.000 0.235 19 R C 2.047 178.318 176.300 -0.048 0.000 1.131 19 R CA 0.795 56.880 56.100 -0.025 0.000 0.960 19 R CB -0.252 30.026 30.300 -0.035 0.000 0.856 19 R HN 0.028 nan 8.270 nan 0.000 0.436 20 V N 0.702 120.535 119.914 -0.135 0.000 2.295 20 V HA -0.245 3.875 4.120 0.001 0.000 0.246 20 V C 2.396 178.340 176.094 -0.250 0.000 1.049 20 V CA 2.003 64.148 62.300 -0.259 0.000 1.024 20 V CB -0.689 30.759 31.823 -0.624 0.000 0.648 20 V HN 0.427 nan 8.190 nan 0.000 0.447 21 A N -0.406 122.318 122.820 -0.159 0.000 1.902 21 A HA -0.263 4.057 4.320 0.001 0.000 0.217 21 A C 2.163 179.752 177.584 0.007 0.000 1.181 21 A CA 2.020 54.076 52.037 0.032 0.000 0.623 21 A CB -0.507 18.603 19.000 0.183 0.000 0.818 21 A HN 0.634 nan 8.150 nan 0.000 0.443 22 E N -1.505 118.707 120.200 0.020 0.000 2.077 22 E HA -0.165 4.185 4.350 0.001 0.000 0.193 22 E C 1.764 178.377 176.600 0.022 0.000 0.989 22 E CA 1.270 57.693 56.400 0.037 0.000 0.800 22 E CB -0.267 29.461 29.700 0.047 0.000 0.746 22 E HN 0.687 nan 8.360 nan 0.000 0.452 23 F N 1.430 121.291 119.950 -0.149 0.000 2.102 23 F HA -0.152 4.375 4.527 0.001 0.000 0.298 23 F C 1.852 177.518 175.800 -0.223 0.000 1.105 23 F CA 1.312 59.213 58.000 -0.165 0.000 1.239 23 F CB -0.207 38.688 39.000 -0.174 0.000 0.991 23 F HN -0.089 nan 8.300 nan 0.000 0.474 24 L N 0.208 121.134 121.223 -0.495 0.000 2.093 24 L HA -0.209 4.132 4.340 0.001 0.000 0.208 24 L C 2.581 179.161 176.870 -0.482 0.000 1.085 24 L CA 1.660 56.047 54.840 -0.755 0.000 0.755 24 L CB -0.805 40.479 42.059 -1.292 0.000 0.904 24 L HN 0.144 nan 8.230 nan 0.000 0.435 25 K N 0.936 121.197 120.400 -0.232 0.000 2.026 25 K HA -0.215 4.105 4.320 0.001 0.000 0.208 25 K C 2.107 178.663 176.600 -0.074 0.000 1.048 25 K CA 1.509 57.804 56.287 0.013 0.000 0.929 25 K CB 0.052 32.618 32.500 0.111 0.000 0.713 25 K HN 0.171 nan 8.250 nan 0.000 0.439 26 K N 0.255 120.578 120.400 -0.129 0.000 2.147 26 K HA -0.077 4.243 4.320 0.001 0.000 0.205 26 K C 1.795 178.287 176.600 -0.181 0.000 1.049 26 K CA 1.033 57.248 56.287 -0.119 0.000 0.936 26 K CB 0.120 32.571 32.500 -0.081 0.000 0.722 26 K HN 0.039 nan 8.250 nan 0.000 0.446 27 K N -0.477 119.727 120.400 -0.326 0.000 2.486 27 K HA -0.002 4.318 4.320 0.001 0.000 0.194 27 K C 1.062 177.554 176.600 -0.180 0.000 1.033 27 K CA 0.914 57.010 56.287 -0.320 0.000 1.004 27 K CB 0.482 32.667 32.500 -0.525 0.000 0.798 27 K HN 0.424 nan 8.250 nan 0.000 0.495 28 G N 1.351 110.079 108.800 -0.121 0.000 2.141 28 G HA2 -0.243 3.718 3.960 0.001 0.000 0.242 28 G HA3 -0.243 3.718 3.960 0.001 0.000 0.242 28 G C 0.075 174.967 174.900 -0.012 0.000 0.982 28 G CA -0.122 44.949 45.100 -0.049 0.000 0.662 28 G HN 0.203 nan 8.290 nan 0.000 0.527 29 L N 0.994 122.215 121.223 -0.005 0.000 2.452 29 L HA 0.342 4.682 4.340 0.001 0.000 0.267 29 L C 0.151 177.155 176.870 0.223 0.000 1.188 29 L CA -0.560 54.339 54.840 0.097 0.000 0.821 29 L CB 0.425 42.538 42.059 0.090 0.000 1.102 29 L HN 0.071 nan 8.230 nan 0.000 0.470 30 D N 2.345 122.835 120.400 0.149 0.000 2.277 30 D HA 0.147 4.788 4.640 0.001 0.000 0.249 30 D C -0.054 176.224 176.300 -0.036 0.000 1.134 30 D CA -0.185 53.849 54.000 0.056 0.000 0.863 30 D CB 1.310 42.099 40.800 -0.019 0.000 1.143 30 D HN 0.324 nan 8.370 nan 0.000 0.458 31 R N 2.550 122.903 120.500 -0.245 0.000 2.265 31 R HA 0.250 4.590 4.340 0.001 0.000 0.314 31 R C 1.122 177.213 176.300 -0.349 0.000 1.053 31 R CA -0.229 55.436 56.100 -0.725 0.000 0.931 31 R CB 0.364 30.191 30.300 -0.789 0.000 1.024 31 R HN 0.561 nan 8.270 nan 0.000 0.457 32 I N -0.416 119.975 120.570 -0.299 0.000 4.227 32 I HA 0.303 4.474 4.170 0.001 0.000 0.334 32 I C 0.057 176.136 176.117 -0.064 0.000 1.341 32 I CA -0.234 61.013 61.300 -0.089 0.000 1.123 32 I CB 0.567 38.602 38.000 0.058 0.000 1.097 32 I HN 0.452 nan 8.210 nan 0.000 0.399 33 Q N -0.377 119.341 119.800 -0.135 0.000 2.738 33 Q HA 0.089 4.429 4.340 0.001 0.000 0.301 33 Q C -0.509 175.445 176.000 -0.076 0.000 0.901 33 Q CA -0.611 55.161 55.803 -0.052 0.000 0.756 33 Q CB 1.554 30.294 28.738 0.004 0.000 1.463 33 Q HN 0.098 nan 8.270 nan 0.000 0.432 34 Y N 1.276 121.510 120.300 -0.110 0.000 2.139 34 Y HA -0.148 4.402 4.550 0.001 0.000 0.282 34 Y C 1.110 176.921 175.900 -0.148 0.000 1.179 34 Y CA 2.716 60.762 58.100 -0.089 0.000 1.161 34 Y CB 0.370 38.805 38.460 -0.043 0.000 0.970 34 Y HN 0.376 nan 8.280 nan 0.000 0.511 35 S N -0.457 115.057 115.700 -0.311 0.000 2.835 35 S HA 0.416 4.886 4.470 0.001 0.000 0.248 35 S C -1.077 173.066 174.600 -0.761 0.000 1.070 35 S CA -0.360 57.295 58.200 -0.908 0.000 1.090 35 S CB 0.569 63.141 63.200 -1.047 0.000 0.978 35 S HN -0.022 nan 8.310 nan 0.000 0.510 36 V N 1.718 121.451 119.914 -0.300 0.000 2.686 36 V HA 0.627 4.748 4.120 0.001 0.000 0.306 36 V C -1.071 174.984 176.094 -0.066 0.000 1.065 36 V CA -0.697 61.579 62.300 -0.040 0.000 0.894 36 V CB 1.757 33.622 31.823 0.069 0.000 1.004 36 V HN 0.400 nan 8.190 nan 0.000 0.424 37 F N 3.974 123.946 119.950 0.037 0.000 2.611 37 F HA 0.873 5.400 4.527 0.000 0.000 0.324 37 F C 0.069 175.876 175.800 0.012 0.000 1.061 37 F CA -0.836 57.181 58.000 0.029 0.000 0.954 37 F CB 2.300 41.324 39.000 0.040 0.000 1.301 37 F HN 0.551 nan 8.300 nan 0.000 0.482 38 M N 1.000 120.697 119.600 0.161 0.000 2.520 38 M HA 0.955 5.436 4.480 0.001 0.000 0.283 38 M C -1.045 175.267 176.300 0.019 0.000 1.237 38 M CA -0.463 54.853 55.300 0.026 0.000 0.885 38 M CB 2.644 35.119 32.600 -0.209 0.000 1.727 38 M HN 0.736 nan 8.290 nan 0.000 0.468 39 G N 0.589 109.401 108.800 0.020 0.000 2.328 39 G HA2 0.345 4.305 3.960 0.001 0.000 0.295 39 G HA3 0.345 4.305 3.960 0.001 0.000 0.295 39 G C -2.412 172.528 174.900 0.067 0.000 1.413 39 G CA -0.811 44.297 45.100 0.014 0.000 0.817 39 G HN 0.715 nan 8.290 nan 0.000 0.546 40 D N 0.211 120.639 120.400 0.046 0.000 2.304 40 D HA 0.586 5.226 4.640 0.001 0.000 0.250 40 D C -0.072 176.292 176.300 0.108 0.000 1.107 40 D CA 0.437 54.486 54.000 0.082 0.000 0.885 40 D CB 1.706 42.525 40.800 0.032 0.000 1.192 40 D HN 0.307 nan 8.370 nan 0.000 0.436 41 L N 2.644 123.988 121.223 0.202 0.000 2.470 41 L HA 0.232 4.573 4.340 0.001 0.000 0.268 41 L C 0.343 177.299 176.870 0.143 0.000 0.964 41 L CA -1.108 53.793 54.840 0.102 0.000 0.839 41 L CB 1.766 43.792 42.059 -0.055 0.000 1.276 41 L HN 0.320 nan 8.230 nan 0.000 0.403 42 N N 0.815 119.552 118.700 0.062 0.000 2.374 42 N HA 0.117 4.858 4.740 0.001 0.000 0.284 42 N C 0.987 176.515 175.510 0.029 0.000 1.280 42 N CA 0.052 53.137 53.050 0.058 0.000 0.963 42 N CB 0.407 38.912 38.487 0.031 0.000 1.141 42 N HN 0.596 nan 8.380 nan 0.000 0.565 43 S N -0.564 115.151 115.700 0.026 0.000 2.356 43 S HA -0.154 4.317 4.470 0.001 0.000 0.223 43 S C 1.859 176.452 174.600 -0.013 0.000 1.032 43 S CA 1.384 59.589 58.200 0.009 0.000 1.005 43 S CB -0.926 62.283 63.200 0.015 0.000 0.867 43 S HN 0.578 nan 8.310 nan 0.000 0.449 44 S N 2.087 117.782 115.700 -0.009 0.000 2.356 44 S HA 0.009 4.479 4.470 0.001 0.000 0.223 44 S C 2.104 176.688 174.600 -0.026 0.000 1.032 44 S CA 1.123 59.314 58.200 -0.014 0.000 1.005 44 S CB -0.309 62.886 63.200 -0.009 0.000 0.867 44 S HN 0.543 nan 8.310 nan 0.000 0.449 45 R N 0.331 120.810 120.500 -0.034 0.000 2.090 45 R HA 0.077 4.418 4.340 0.001 0.000 0.228 45 R C 2.299 178.546 176.300 -0.087 0.000 1.110 45 R CA 0.722 56.789 56.100 -0.054 0.000 0.973 45 R CB -0.513 29.754 30.300 -0.054 0.000 0.869 45 R HN 0.255 nan 8.270 nan 0.000 0.440 46 L N 1.855 123.010 121.223 -0.114 0.000 2.042 46 L HA -0.176 4.165 4.340 0.001 0.000 0.210 46 L C 1.837 178.636 176.870 -0.118 0.000 1.076 46 L CA 1.860 56.584 54.840 -0.192 0.000 0.749 46 L CB -0.250 41.644 42.059 -0.276 0.000 0.893 46 L HN -0.029 nan 8.230 nan 0.000 0.432 47 K N -0.630 119.728 120.400 -0.070 0.000 2.057 47 K HA -0.240 4.081 4.320 0.001 0.000 0.207 47 K C 1.873 178.463 176.600 -0.017 0.000 1.049 47 K CA 1.827 58.089 56.287 -0.040 0.000 0.931 47 K CB -0.306 32.179 32.500 -0.026 0.000 0.714 47 K HN 0.522 nan 8.250 nan 0.000 0.440 48 D N 0.237 120.634 120.400 -0.004 0.000 2.117 48 D HA -0.136 4.504 4.640 0.001 0.000 0.198 48 D C 1.758 178.139 176.300 0.135 0.000 0.982 48 D CA 0.855 54.884 54.000 0.047 0.000 0.828 48 D CB 0.232 41.055 40.800 0.039 0.000 0.967 48 D HN -0.120 nan 8.370 nan 0.000 0.464 49 V N 0.538 120.495 119.914 0.071 0.000 2.295 49 V HA -0.220 3.901 4.120 0.001 0.000 0.246 49 V C 2.423 178.603 176.094 0.143 0.000 1.049 49 V CA 2.150 64.532 62.300 0.138 0.000 1.024 49 V CB -0.653 31.122 31.823 -0.079 0.000 0.648 49 V HN 0.338 nan 8.190 nan 0.000 0.447 50 E N 0.093 120.301 120.200 0.014 0.000 2.051 50 E HA -0.234 4.116 4.350 0.001 0.000 0.192 50 E C 2.239 178.828 176.600 -0.018 0.000 0.991 50 E CA 1.418 57.809 56.400 -0.015 0.000 0.799 50 E CB -0.241 29.433 29.700 -0.044 0.000 0.748 50 E HN 0.557 nan 8.360 nan 0.000 0.449 51 A N 0.695 123.504 122.820 -0.017 0.000 1.902 51 A HA -0.105 4.215 4.320 0.001 0.000 0.217 51 A C 2.406 179.919 177.584 -0.118 0.000 1.181 51 A CA 1.780 53.786 52.037 -0.051 0.000 0.623 51 A CB -1.172 17.806 19.000 -0.037 0.000 0.818 51 A HN 0.461 nan 8.150 nan 0.000 0.443 52 G N -0.254 108.452 108.800 -0.156 0.000 2.402 52 G HA2 -0.130 3.830 3.960 0.001 0.000 0.216 52 G HA3 -0.130 3.830 3.960 0.001 0.000 0.216 52 G C 1.551 176.142 174.900 -0.515 0.000 1.162 52 G CA 0.994 45.762 45.100 -0.553 0.000 0.777 52 G HN 0.431 nan 8.290 nan 0.000 0.539 53 L N -0.102 120.977 121.223 -0.240 0.000 2.093 53 L HA -0.029 4.312 4.340 0.001 0.000 0.208 53 L C 2.937 179.772 176.870 -0.058 0.000 1.085 53 L CA 1.152 55.928 54.840 -0.108 0.000 0.755 53 L CB -0.291 41.763 42.059 -0.009 0.000 0.904 53 L HN 0.167 nan 8.230 nan 0.000 0.435 54 K N 0.262 120.616 120.400 -0.077 0.000 2.097 54 K HA -0.141 4.179 4.320 0.001 0.000 0.206 54 K C 2.063 178.578 176.600 -0.142 0.000 1.049 54 K CA 1.273 57.512 56.287 -0.081 0.000 0.933 54 K CB -0.177 32.282 32.500 -0.067 0.000 0.717 54 K HN 0.239 nan 8.250 nan 0.000 0.442 55 I N 1.001 121.469 120.570 -0.170 0.000 2.226 55 I HA -0.289 3.882 4.170 0.001 0.000 0.245 55 I C 2.139 178.131 176.117 -0.208 0.000 1.100 55 I CA 1.274 62.464 61.300 -0.184 0.000 1.374 55 I CB -0.234 37.646 38.000 -0.200 0.000 1.057 55 I HN 0.112 nan 8.210 nan 0.000 0.413 56 I N 0.565 121.005 120.570 -0.216 0.000 2.264 56 I HA -0.212 3.958 4.170 0.001 0.000 0.248 56 I C 2.259 178.170 176.117 -0.343 0.000 1.111 56 I CA 1.577 62.764 61.300 -0.188 0.000 1.382 56 I CB -0.683 37.263 38.000 -0.090 0.000 1.060 56 I HN 0.262 nan 8.210 nan 0.000 0.418 57 G N 0.067 108.563 108.800 -0.507 0.000 3.181 57 G HA2 -0.120 3.840 3.960 0.001 0.000 0.219 57 G HA3 -0.120 3.840 3.960 0.001 0.000 0.219 57 G C 0.565 175.147 174.900 -0.530 0.000 1.182 57 G CA -0.150 44.334 45.100 -1.027 0.000 0.791 57 G HN 0.208 nan 8.290 nan 0.000 0.537 58 N N 1.281 119.786 118.700 -0.325 0.000 3.245 58 N HA 0.167 4.907 4.740 0.001 0.000 0.296 58 N C 0.468 175.868 175.510 -0.184 0.000 1.254 58 N CA -0.345 52.579 53.050 -0.210 0.000 1.190 58 N CB -0.360 38.035 38.487 -0.154 0.000 1.460 58 N HN 0.599 nan 8.380 nan 0.000 0.538 59 R N -0.897 119.481 120.500 -0.202 0.000 2.762 59 R HA 0.419 4.759 4.340 0.001 0.000 0.271 59 R C -1.198 175.028 176.300 -0.123 0.000 1.038 59 R CA -1.105 54.907 56.100 -0.147 0.000 0.906 59 R CB 0.730 30.942 30.300 -0.146 0.000 1.259 59 R HN 0.098 nan 8.270 nan 0.000 0.457 60 K N 1.203 121.554 120.400 -0.081 0.000 2.159 60 K HA 0.328 4.649 4.320 0.001 0.000 0.266 60 K C -0.791 175.785 176.600 -0.039 0.000 0.975 60 K CA -1.030 55.225 56.287 -0.054 0.000 0.865 60 K CB 2.129 34.607 32.500 -0.036 0.000 1.087 60 K HN 0.532 nan 8.250 nan 0.000 0.446 61 K N 3.238 123.626 120.400 -0.020 0.000 2.489 61 K HA -0.031 4.289 4.320 0.001 0.000 0.278 61 K C -0.038 176.566 176.600 0.006 0.000 1.000 61 K CA 0.040 56.330 56.287 0.005 0.000 1.012 61 K CB 0.393 32.908 32.500 0.026 0.000 0.903 61 K HN 0.773 nan 8.250 nan 0.000 0.485 62 L N 2.450 123.680 121.223 0.012 0.000 2.609 62 L HA 0.111 4.451 4.340 0.001 0.000 0.230 62 L C 0.579 177.459 176.870 0.016 0.000 1.087 62 L CA 0.032 54.878 54.840 0.010 0.000 0.874 62 L CB 0.779 42.842 42.059 0.007 0.000 1.114 62 L HN 0.738 nan 8.230 nan 0.000 0.488 63 Q N 0.451 120.265 119.800 0.024 0.000 2.315 63 Q HA 0.257 4.597 4.340 0.001 0.000 0.273 63 Q C 0.631 176.650 176.000 0.031 0.000 1.053 63 Q CA -0.362 55.456 55.803 0.025 0.000 0.817 63 Q CB 1.127 29.881 28.738 0.027 0.000 1.326 63 Q HN 0.261 nan 8.270 nan 0.000 0.423 64 E N 0.289 120.505 120.200 0.027 0.000 2.171 64 E HA -0.228 4.123 4.350 0.001 0.000 0.197 64 E C -0.298 176.323 176.600 0.035 0.000 0.997 64 E CA 1.742 58.159 56.400 0.028 0.000 0.810 64 E CB 0.245 29.959 29.700 0.023 0.000 0.738 64 E HN 0.783 nan 8.360 nan 0.000 0.467 65 D N 1.188 121.610 120.400 0.036 0.000 2.339 65 D HA 0.021 4.662 4.640 0.001 0.000 0.217 65 D C 0.158 176.490 176.300 0.054 0.000 1.050 65 D CA 0.086 54.111 54.000 0.041 0.000 0.856 65 D CB 0.062 40.884 40.800 0.036 0.000 0.922 65 D HN 0.383 nan 8.370 nan 0.000 0.518 66 E N 1.313 121.549 120.200 0.060 0.000 2.338 66 E HA 0.189 4.540 4.350 0.001 0.000 0.272 66 E C -0.254 176.407 176.600 0.102 0.000 1.029 66 E CA -0.123 56.325 56.400 0.080 0.000 0.872 66 E CB 0.753 30.497 29.700 0.074 0.000 1.015 66 E HN -0.058 nan 8.360 nan 0.000 0.417 67 R N 3.336 123.914 120.500 0.130 0.000 2.686 67 R HA 0.441 4.781 4.340 0.001 0.000 0.283 67 R C -1.344 175.103 176.300 0.244 0.000 0.978 67 R CA -0.791 55.408 56.100 0.165 0.000 0.897 67 R CB 1.617 31.994 30.300 0.128 0.000 1.192 67 R HN 0.466 nan 8.270 nan 0.000 0.457 68 F N 3.636 123.657 119.950 0.118 0.000 2.659 68 F HA 0.469 4.996 4.527 0.000 0.000 0.342 68 F C -1.841 174.077 175.800 0.197 0.000 1.168 68 F CA -0.754 57.312 58.000 0.111 0.000 1.003 68 F CB 0.996 40.023 39.000 0.045 0.000 1.267 68 F HN 0.494 nan 8.300 nan 0.000 0.463 69 F N 7.905 127.750 119.950 -0.176 0.000 2.573 69 F HA 0.747 5.274 4.527 0.001 0.000 0.316 69 F C -1.959 173.761 175.800 -0.132 0.000 1.148 69 F CA -0.898 57.082 58.000 -0.033 0.000 0.940 69 F CB 1.301 40.343 39.000 0.070 0.000 1.214 69 F HN 0.243 nan 8.300 nan 0.000 0.448 70 I N 7.023 127.143 120.570 -0.751 0.000 2.498 70 I HA 0.438 4.608 4.170 0.001 0.000 0.290 70 I C -1.666 174.016 176.117 -0.725 0.000 1.032 70 I CA -1.088 59.869 61.300 -0.573 0.000 1.073 70 I CB 2.077 39.886 38.000 -0.319 0.000 1.251 70 I HN 0.499 nan 8.210 nan 0.000 0.426 71 L N 7.956 128.936 121.223 -0.403 0.000 2.349 71 L HA 0.634 4.974 4.340 0.001 0.000 0.278 71 L C -1.094 175.796 176.870 0.035 0.000 0.996 71 L CA -0.133 54.608 54.840 -0.166 0.000 0.825 71 L CB 1.314 43.436 42.059 0.103 0.000 1.243 71 L HN 0.417 nan 8.230 nan 0.000 0.412 72 I N 5.878 126.467 120.570 0.032 0.000 2.362 72 I HA 0.528 4.698 4.170 0.001 0.000 0.289 72 I C -0.860 175.359 176.117 0.169 0.000 0.994 72 I CA -0.825 60.532 61.300 0.095 0.000 1.158 72 I CB 1.879 39.886 38.000 0.012 0.000 1.315 72 I HN 0.396 nan 8.210 nan 0.000 0.451 73 V N 8.909 128.962 119.914 0.232 0.000 2.638 73 V HA 0.585 4.706 4.120 0.001 0.000 0.306 73 V C -2.383 173.813 176.094 0.170 0.000 1.052 73 V CA -2.095 60.324 62.300 0.198 0.000 0.885 73 V CB 2.857 34.756 31.823 0.126 0.000 0.999 73 V HN 0.488 nan 8.190 nan 0.000 0.424 74 P HA 0.382 nan 4.420 nan 0.000 0.276 74 P C -0.772 176.430 177.300 -0.163 0.000 1.230 74 P CA 0.168 63.067 63.100 -0.336 0.000 0.776 74 P CB 0.866 32.358 31.700 -0.347 0.000 0.888 75 I N -0.981 119.478 120.570 -0.184 0.000 3.264 75 I HA 0.716 4.886 4.170 0.001 0.000 0.315 75 I C -0.231 175.837 176.117 -0.082 0.000 1.154 75 I CA -1.086 60.173 61.300 -0.069 0.000 0.962 75 I CB 2.283 40.295 38.000 0.020 0.000 1.265 75 I HN 0.264 nan 8.210 nan 0.000 0.463 76 T N -1.893 112.647 114.554 -0.023 0.000 2.952 76 T HA 0.410 4.760 4.350 0.001 0.000 0.286 76 T C 0.648 175.368 174.700 0.034 0.000 1.024 76 T CA -0.568 61.522 62.100 -0.016 0.000 1.029 76 T CB 1.847 70.710 68.868 -0.008 0.000 1.094 76 T HN 0.678 nan 8.240 nan 0.000 0.515 77 E N 1.007 121.223 120.200 0.027 0.000 2.118 77 E HA -0.195 4.155 4.350 0.001 0.000 0.195 77 E C 1.847 178.510 176.600 0.105 0.000 0.992 77 E CA 1.472 57.914 56.400 0.071 0.000 0.804 77 E CB -0.354 29.369 29.700 0.039 0.000 0.741 77 E HN 0.781 nan 8.360 nan 0.000 0.458 78 N N 1.079 119.814 118.700 0.059 0.000 2.120 78 N HA -0.178 4.562 4.740 0.001 0.000 0.188 78 N C 1.809 177.350 175.510 0.051 0.000 1.024 78 N CA 1.446 54.525 53.050 0.047 0.000 0.852 78 N CB -0.012 38.488 38.487 0.023 0.000 1.003 78 N HN 0.133 nan 8.380 nan 0.000 0.424 79 Q N -1.204 118.630 119.800 0.057 0.000 2.096 79 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 79 Q C 1.676 177.724 176.000 0.080 0.000 0.982 79 Q CA 1.457 57.291 55.803 0.052 0.000 0.850 79 Q CB -0.274 28.494 28.738 0.050 0.000 0.901 79 Q HN 0.440 nan 8.270 nan 0.000 0.422 80 F N 1.260 121.202 119.950 -0.013 0.000 2.171 80 F HA -0.141 4.386 4.527 0.001 0.000 0.300 80 F C 2.055 177.850 175.800 -0.008 0.000 1.090 80 F CA 1.332 59.327 58.000 -0.008 0.000 1.293 80 F CB 0.070 39.068 39.000 -0.004 0.000 1.013 80 F HN -0.129 nan 8.300 nan 0.000 0.486 81 R N 0.173 120.695 120.500 0.037 0.000 2.193 81 R HA -0.143 4.198 4.340 0.001 0.000 0.229 81 R C 1.546 177.778 176.300 -0.113 0.000 1.110 81 R CA 1.513 57.582 56.100 -0.051 0.000 0.988 81 R CB -0.384 29.929 30.300 0.022 0.000 0.871 81 R HN 0.439 nan 8.270 nan 0.000 0.458 82 E N 0.730 120.873 120.200 -0.094 0.000 2.489 82 E HA -0.031 4.320 4.350 0.001 0.000 0.193 82 E C 0.049 176.573 176.600 -0.126 0.000 1.057 82 E CA -0.227 56.121 56.400 -0.087 0.000 0.866 82 E CB 0.194 29.866 29.700 -0.046 0.000 0.916 82 E HN 0.290 nan 8.360 nan 0.000 0.500 83 R N 1.062 121.429 120.500 -0.221 0.000 2.738 83 R HA 0.222 4.562 4.340 0.001 0.000 0.268 83 R C -0.297 175.892 176.300 -0.185 0.000 1.062 83 R CA 0.118 56.076 56.100 -0.237 0.000 1.158 83 R CB 0.496 30.534 30.300 -0.438 0.000 1.046 83 R HN -0.106 nan 8.270 nan 0.000 0.493 84 I N 2.011 122.498 120.570 -0.138 0.000 2.406 84 I HA 0.263 4.433 4.170 0.001 0.000 0.290 84 I C -0.768 175.288 176.117 -0.102 0.000 0.999 84 I CA -1.210 60.026 61.300 -0.107 0.000 1.124 84 I CB 2.243 40.197 38.000 -0.077 0.000 1.289 84 I HN 0.356 nan 8.210 nan 0.000 0.441 85 V N 7.364 127.222 119.914 -0.093 0.000 2.448 85 V HA 0.503 4.623 4.120 0.001 0.000 0.295 85 V C -0.101 175.957 176.094 -0.059 0.000 1.025 85 V CA -0.441 61.815 62.300 -0.074 0.000 0.859 85 V CB 1.924 33.705 31.823 -0.070 0.000 0.988 85 V HN 0.473 nan 8.190 nan 0.000 0.431 86 I N 3.746 124.281 120.570 -0.059 0.000 2.433 86 I HA 0.810 4.980 4.170 0.001 0.000 0.292 86 I C 0.635 176.708 176.117 -0.074 0.000 1.001 86 I CA -0.144 61.120 61.300 -0.059 0.000 1.119 86 I CB 2.078 40.040 38.000 -0.062 0.000 1.289 86 I HN 0.749 nan 8.210 nan 0.000 0.438 87 G N 3.567 112.327 108.800 -0.066 0.000 3.086 87 G HA2 0.487 4.447 3.960 0.001 0.000 0.282 87 G HA3 0.487 4.447 3.960 0.001 0.000 0.282 87 G C -1.584 173.272 174.900 -0.073 0.000 1.343 87 G CA -0.523 44.522 45.100 -0.091 0.000 0.895 87 G HN 0.259 nan 8.290 nan 0.000 0.557 88 Y N 0.973 121.267 120.300 -0.011 0.000 2.610 88 Y HA 0.405 4.955 4.550 0.000 0.000 0.332 88 Y C 1.297 177.191 175.900 -0.011 0.000 1.201 88 Y CA 0.577 58.670 58.100 -0.011 0.000 1.465 88 Y CB 1.008 39.461 38.460 -0.012 0.000 1.283 88 Y HN 0.662 nan 8.280 nan 0.000 0.563 89 S N 0.000 115.803 115.700 0.172 0.000 2.498 89 S HA 0.000 4.470 4.470 0.001 0.000 0.327 89 S CA 0.000 58.251 58.200 0.084 0.000 1.107 89 S CB 0.000 63.229 63.200 0.048 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517