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 3fiv_1_A DATA FIRST_RESID 6 DATA SEQUENCE TTTTLEKRPE ILIFVNGYPI KFLLNTGADI TILNRRDFQV KNSIENGRQN DATA SEQUENCE MIGVGGGKRG TNYINVHLEI RDENYKTQXI FGNVCVLEDN SLIQPLLGRD DATA SEQUENCE NMIKFNIRLV M 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.678 174.700 -0.037 0.000 1.109 6 T CA 0.000 62.056 62.100 -0.073 0.000 1.349 6 T CB 0.000 68.767 68.868 -0.167 0.000 0.612 7 T N 0.142 114.667 114.554 -0.048 0.000 2.829 7 T HA 0.778 5.126 4.350 -0.004 0.000 0.280 7 T C -0.551 174.133 174.700 -0.027 0.000 0.999 7 T CA -0.633 61.459 62.100 -0.014 0.000 0.983 7 T CB 1.704 70.568 68.868 -0.007 0.000 0.968 7 T HN 0.420 nan 8.240 nan 0.000 0.446 8 T N 3.421 117.983 114.554 0.014 0.000 2.809 8 T HA 0.561 4.908 4.350 -0.004 0.000 0.284 8 T C 0.407 175.125 174.700 0.031 0.000 0.992 8 T CA -0.711 61.404 62.100 0.024 0.000 0.957 8 T CB 1.219 70.147 68.868 0.100 0.000 0.942 8 T HN 0.992 nan 8.240 nan 0.000 0.439 9 T N 1.263 115.827 114.554 0.018 0.000 2.882 9 T HA 0.468 4.816 4.350 -0.004 0.000 0.287 9 T C 0.941 175.657 174.700 0.026 0.000 1.014 9 T CA -0.858 61.253 62.100 0.018 0.000 1.049 9 T CB 0.601 69.475 68.868 0.010 0.000 1.001 9 T HN 0.447 nan 8.240 nan 0.000 0.525 10 L N 1.308 122.546 121.223 0.024 0.000 2.728 10 L HA 0.168 4.505 4.340 -0.004 0.000 0.235 10 L C 2.309 179.191 176.870 0.021 0.000 1.197 10 L CA -0.236 54.620 54.840 0.026 0.000 0.992 10 L CB -0.345 41.729 42.059 0.025 0.000 1.263 10 L HN 0.801 nan 8.230 nan 0.000 0.484 11 E N 0.784 120.994 120.200 0.018 0.000 2.338 11 E HA -0.085 4.263 4.350 -0.004 0.000 0.197 11 E C 0.192 176.802 176.600 0.016 0.000 1.007 11 E CA 0.696 57.105 56.400 0.014 0.000 0.849 11 E CB 0.157 29.864 29.700 0.011 0.000 0.774 11 E HN 0.416 nan 8.360 nan 0.000 0.506 12 K N 0.554 120.967 120.400 0.021 0.000 2.395 12 K HA 0.449 4.767 4.320 -0.004 0.000 0.247 12 K C -0.358 176.259 176.600 0.029 0.000 0.973 12 K CA -1.050 55.251 56.287 0.022 0.000 0.828 12 K CB 1.955 34.469 32.500 0.024 0.000 1.272 12 K HN -0.162 nan 8.250 nan 0.000 0.439 13 R N 2.377 122.894 120.500 0.028 0.000 2.502 13 R HA 0.034 4.372 4.340 -0.004 0.000 0.292 13 R C -2.076 174.250 176.300 0.044 0.000 0.998 13 R CA -1.041 55.078 56.100 0.032 0.000 1.056 13 R CB -0.117 30.199 30.300 0.028 0.000 0.939 13 R HN 0.276 nan 8.270 nan 0.000 0.411 14 P HA 0.071 nan 4.420 nan 0.000 0.279 14 P C -1.001 176.339 177.300 0.067 0.000 1.318 14 P CA 0.046 63.188 63.100 0.070 0.000 0.819 14 P CB 0.852 32.596 31.700 0.073 0.000 0.927 15 E N 3.308 123.555 120.200 0.078 0.000 2.235 15 E HA 0.664 5.012 4.350 -0.004 0.000 0.265 15 E C -0.457 176.184 176.600 0.067 0.000 0.940 15 E CA -1.098 55.343 56.400 0.068 0.000 0.819 15 E CB 2.586 32.320 29.700 0.056 0.000 1.206 15 E HN 0.393 nan 8.360 nan 0.000 0.409 16 I N 1.651 122.246 120.570 0.041 0.000 2.644 16 I HA 0.164 4.332 4.170 -0.004 0.000 0.291 16 I C -1.619 174.528 176.117 0.050 0.000 1.180 16 I CA -0.897 60.391 61.300 -0.020 0.000 1.040 16 I CB 1.705 39.537 38.000 -0.280 0.000 1.255 16 I HN 0.327 nan 8.210 nan 0.000 0.422 17 L N 8.519 129.775 121.223 0.053 0.000 2.281 17 L HA 0.561 4.898 4.340 -0.004 0.000 0.285 17 L C -1.018 175.921 176.870 0.115 0.000 1.074 17 L CA 0.041 54.920 54.840 0.065 0.000 0.817 17 L CB 0.822 42.923 42.059 0.070 0.000 1.168 17 L HN 0.553 nan 8.230 nan 0.000 0.434 18 I N 4.750 125.414 120.570 0.157 0.000 2.582 18 I HA 0.268 4.435 4.170 -0.004 0.000 0.292 18 I C -0.975 175.272 176.117 0.218 0.000 1.066 18 I CA -0.598 60.853 61.300 0.252 0.000 1.053 18 I CB 2.385 40.574 38.000 0.316 0.000 1.241 18 I HN 0.331 nan 8.210 nan 0.000 0.421 19 F N 5.268 125.292 119.950 0.123 0.000 2.421 19 F HA 0.313 4.837 4.527 -0.006 0.000 0.358 19 F C 0.235 176.134 175.800 0.165 0.000 1.115 19 F CA -0.472 57.594 58.000 0.111 0.000 1.160 19 F CB 1.167 40.196 39.000 0.049 0.000 1.123 19 F HN -0.026 nan 8.300 nan 0.000 0.508 20 V N 5.117 125.191 119.914 0.266 0.000 2.318 20 V HA 0.212 4.329 4.120 -0.004 0.000 0.271 20 V C -0.058 176.184 176.094 0.246 0.000 1.030 20 V CA -0.913 61.561 62.300 0.291 0.000 0.844 20 V CB 0.525 32.548 31.823 0.333 0.000 1.015 20 V HN 0.815 nan 8.190 nan 0.000 0.460 21 N N 4.424 123.248 118.700 0.207 0.000 2.740 21 N HA -0.210 4.528 4.740 -0.004 0.000 0.248 21 N C 1.172 176.780 175.510 0.163 0.000 1.062 21 N CA 1.595 54.707 53.050 0.103 0.000 0.704 21 N CB -1.119 37.377 38.487 0.015 0.000 0.968 21 N HN 1.392 nan 8.380 nan 0.000 0.547 22 G N -2.586 106.319 108.800 0.174 0.000 2.176 22 G HA2 -0.340 3.617 3.960 -0.004 0.000 0.253 22 G HA3 -0.340 3.617 3.960 -0.004 0.000 0.253 22 G C -0.361 174.519 174.900 -0.034 0.000 0.979 22 G CA 0.471 45.630 45.100 0.098 0.000 0.641 22 G HN 0.439 nan 8.290 nan 0.000 0.530 23 Y N 1.143 121.474 120.300 0.051 0.000 2.376 23 Y HA 0.551 5.099 4.550 -0.004 0.000 0.340 23 Y C -2.079 173.586 175.900 -0.391 0.000 0.965 23 Y CA -2.545 55.481 58.100 -0.123 0.000 1.078 23 Y CB 2.337 40.732 38.460 -0.108 0.000 1.193 23 Y HN -0.046 nan 8.280 nan 0.000 0.452 24 P HA 0.184 nan 4.420 nan 0.000 0.276 24 P C -0.759 176.316 177.300 -0.375 0.000 1.243 24 P CA 0.358 62.953 63.100 -0.841 0.000 0.768 24 P CB 1.041 32.244 31.700 -0.829 0.000 0.856 25 I N 2.797 123.171 120.570 -0.326 0.000 2.569 25 I HA 0.321 4.489 4.170 -0.004 0.000 0.290 25 I C 0.369 176.284 176.117 -0.337 0.000 1.088 25 I CA -1.060 60.022 61.300 -0.364 0.000 1.047 25 I CB 2.252 39.900 38.000 -0.587 0.000 1.237 25 I HN 0.337 nan 8.210 nan 0.000 0.421 26 K N 5.920 126.148 120.400 -0.287 0.000 2.264 26 K HA 0.495 4.812 4.320 -0.004 0.000 0.277 26 K C -1.325 175.157 176.600 -0.197 0.000 1.067 26 K CA -0.168 56.027 56.287 -0.152 0.000 0.900 26 K CB 0.591 33.040 32.500 -0.086 0.000 1.124 26 K HN 0.227 nan 8.250 nan 0.000 0.469 27 F N 3.353 123.280 119.950 -0.037 0.000 2.377 27 F HA 0.320 4.843 4.527 -0.006 0.000 0.328 27 F C 0.034 175.817 175.800 -0.028 0.000 1.094 27 F CA -0.957 57.026 58.000 -0.028 0.000 1.093 27 F CB 0.985 39.967 39.000 -0.030 0.000 1.214 27 F HN 0.359 nan 8.300 nan 0.000 0.518 28 L N 3.756 125.108 121.223 0.216 0.000 2.264 28 L HA 0.406 4.744 4.340 -0.004 0.000 0.289 28 L C -0.835 176.096 176.870 0.101 0.000 1.044 28 L CA -0.203 54.706 54.840 0.116 0.000 0.807 28 L CB 0.382 42.489 42.059 0.080 0.000 1.192 28 L HN 0.413 nan 8.230 nan 0.000 0.425 29 L N 6.011 127.266 121.223 0.053 0.000 2.530 29 L HA 0.181 4.519 4.340 -0.004 0.000 0.273 29 L C 0.315 177.199 176.870 0.024 0.000 1.141 29 L CA 0.393 55.240 54.840 0.011 0.000 0.905 29 L CB -0.188 41.865 42.059 -0.010 0.000 1.202 29 L HN 0.736 nan 8.230 nan 0.000 0.473 30 N N 1.684 120.394 118.700 0.018 0.000 2.623 30 N HA 0.094 4.831 4.740 -0.004 0.000 0.256 30 N C 0.971 176.488 175.510 0.012 0.000 1.045 30 N CA -0.250 52.812 53.050 0.021 0.000 0.863 30 N CB 1.162 39.667 38.487 0.030 0.000 1.182 30 N HN 0.625 nan 8.380 nan 0.000 0.523 31 T N -0.423 114.139 114.554 0.014 0.000 3.051 31 T HA -0.007 4.341 4.350 -0.004 0.000 0.269 31 T C 1.497 176.203 174.700 0.009 0.000 1.127 31 T CA 0.709 62.816 62.100 0.011 0.000 1.107 31 T CB -0.035 68.841 68.868 0.014 0.000 0.898 31 T HN 0.430 nan 8.240 nan 0.000 0.517 32 G N 0.336 109.143 108.800 0.011 0.000 3.141 32 G HA2 0.552 4.509 3.960 -0.004 0.000 0.218 32 G HA3 0.552 4.509 3.960 -0.004 0.000 0.218 32 G C 0.278 175.183 174.900 0.008 0.000 1.170 32 G CA -0.028 45.078 45.100 0.009 0.000 0.769 32 G HN 0.797 nan 8.290 nan 0.000 0.546 33 A N 0.185 123.009 122.820 0.007 0.000 2.304 33 A HA 0.555 4.873 4.320 -0.004 0.000 0.314 33 A C 0.507 178.090 177.584 -0.002 0.000 1.187 33 A CA -0.522 51.518 52.037 0.005 0.000 0.810 33 A CB 1.101 20.107 19.000 0.011 0.000 1.183 33 A HN 0.022 nan 8.150 nan 0.000 0.487 34 D N 1.150 121.548 120.400 -0.004 0.000 2.178 34 D HA -0.004 4.634 4.640 -0.004 0.000 0.202 34 D C 0.867 177.157 176.300 -0.015 0.000 0.974 34 D CA 1.832 55.827 54.000 -0.009 0.000 0.841 34 D CB 0.041 40.836 40.800 -0.009 0.000 0.953 34 D HN 0.755 nan 8.370 nan 0.000 0.478 35 I N -3.123 117.439 120.570 -0.014 0.000 3.042 35 I HA 0.375 4.542 4.170 -0.004 0.000 0.310 35 I C -0.530 175.577 176.117 -0.018 0.000 1.117 35 I CA -0.916 60.372 61.300 -0.020 0.000 1.003 35 I CB 2.267 40.257 38.000 -0.017 0.000 1.228 35 I HN -0.445 nan 8.210 nan 0.000 0.443 36 T N 5.244 119.780 114.554 -0.031 0.000 2.794 36 T HA 0.603 4.951 4.350 -0.004 0.000 0.296 36 T C -0.089 174.625 174.700 0.022 0.000 0.949 36 T CA -0.139 61.944 62.100 -0.028 0.000 1.101 36 T CB 0.310 69.119 68.868 -0.099 0.000 0.905 36 T HN 0.557 nan 8.240 nan 0.000 0.516 37 I N 2.187 122.804 120.570 0.078 0.000 2.730 37 I HA 0.873 5.041 4.170 -0.004 0.000 0.298 37 I C -1.094 175.091 176.117 0.114 0.000 1.089 37 I CA -1.527 59.812 61.300 0.065 0.000 1.041 37 I CB 2.125 40.145 38.000 0.035 0.000 1.235 37 I HN 0.637 nan 8.210 nan 0.000 0.423 38 L N 1.591 122.843 121.223 0.047 0.000 2.540 38 L HA 0.670 5.007 4.340 -0.004 0.000 0.256 38 L C -1.321 175.543 176.870 -0.009 0.000 1.001 38 L CA -0.885 53.970 54.840 0.025 0.000 0.843 38 L CB 2.075 44.157 42.059 0.038 0.000 1.436 38 L HN 0.551 nan 8.230 nan 0.000 0.410 39 N N 1.160 119.853 118.700 -0.012 0.000 2.482 39 N HA 0.108 4.846 4.740 -0.004 0.000 0.260 39 N C 0.651 176.172 175.510 0.019 0.000 1.236 39 N CA -0.325 52.723 53.050 -0.002 0.000 0.938 39 N CB 1.290 39.770 38.487 -0.012 0.000 1.128 39 N HN 0.679 nan 8.380 nan 0.000 0.448 40 R N 2.309 122.828 120.500 0.032 0.000 2.127 40 R HA -0.139 4.199 4.340 -0.004 0.000 0.238 40 R C 1.871 178.203 176.300 0.053 0.000 1.134 40 R CA 1.628 57.770 56.100 0.070 0.000 0.975 40 R CB -0.200 30.139 30.300 0.064 0.000 0.865 40 R HN 0.706 nan 8.270 nan 0.000 0.447 41 R N -0.681 119.826 120.500 0.012 0.000 2.193 41 R HA -0.052 4.286 4.340 -0.004 0.000 0.229 41 R C 0.433 176.706 176.300 -0.045 0.000 1.110 41 R CA 1.715 57.802 56.100 -0.021 0.000 0.988 41 R CB -0.249 30.034 30.300 -0.028 0.000 0.871 41 R HN 0.163 nan 8.270 nan 0.000 0.458 42 D N -0.253 120.135 120.400 -0.020 0.000 2.349 42 D HA 0.037 4.675 4.640 -0.004 0.000 0.214 42 D C -0.687 175.613 176.300 -0.001 0.000 1.063 42 D CA 0.241 54.214 54.000 -0.045 0.000 0.847 42 D CB 0.124 40.890 40.800 -0.057 0.000 0.933 42 D HN 0.102 nan 8.370 nan 0.000 0.513 43 F N 2.230 122.080 119.950 -0.167 0.000 2.415 43 F HA 0.289 4.813 4.527 -0.005 0.000 0.348 43 F C -0.263 175.392 175.800 -0.242 0.000 1.119 43 F CA -0.767 57.121 58.000 -0.186 0.000 1.069 43 F CB 1.021 39.919 39.000 -0.170 0.000 1.124 43 F HN -0.358 nan 8.300 nan 0.000 0.472 44 Q N 5.935 125.162 119.800 -0.955 0.000 2.368 44 Q HA 0.252 4.590 4.340 -0.004 0.000 0.256 44 Q C 0.985 176.260 176.000 -1.208 0.000 0.980 44 Q CA -0.242 55.045 55.803 -0.860 0.000 0.887 44 Q CB 1.640 30.018 28.738 -0.599 0.000 1.221 44 Q HN 0.696 nan 8.270 nan 0.000 0.458 45 V N 2.646 121.947 119.914 -1.023 0.000 2.343 45 V HA -0.320 3.798 4.120 -0.004 0.000 0.247 45 V C 1.256 177.139 176.094 -0.350 0.000 1.051 45 V CA 1.661 63.494 62.300 -0.778 0.000 1.036 45 V CB -0.549 31.073 31.823 -0.335 0.000 0.654 45 V HN 0.869 nan 8.190 nan 0.000 0.451 46 K N -0.749 119.509 120.400 -0.237 0.000 1.673 46 K HA -0.335 3.983 4.320 -0.004 0.000 0.127 46 K C 0.930 177.524 176.600 -0.010 0.000 1.035 46 K CA 1.964 58.191 56.287 -0.100 0.000 0.314 46 K CB -1.233 31.209 32.500 -0.097 0.000 0.670 46 K HN 0.394 nan 8.250 nan 0.000 0.842 47 N N 1.272 120.000 118.700 0.046 0.000 2.322 47 N HA 0.056 4.793 4.740 -0.004 0.000 0.194 47 N C -0.444 175.183 175.510 0.195 0.000 1.126 47 N CA 0.230 53.354 53.050 0.124 0.000 0.845 47 N CB 0.399 38.982 38.487 0.161 0.000 0.976 47 N HN 0.199 nan 8.380 nan 0.000 0.475 48 S N 1.090 116.917 115.700 0.212 0.000 2.576 48 S HA 0.334 4.802 4.470 -0.004 0.000 0.276 48 S C 0.593 175.415 174.600 0.370 0.000 1.339 48 S CA -0.303 58.093 58.200 0.326 0.000 1.039 48 S CB 0.847 64.299 63.200 0.420 0.000 0.902 48 S HN 0.116 nan 8.310 nan 0.000 0.516 49 I N 0.849 121.624 120.570 0.342 0.000 2.412 49 I HA 0.405 4.573 4.170 -0.004 0.000 0.296 49 I C 0.450 176.643 176.117 0.125 0.000 0.987 49 I CA -0.726 60.716 61.300 0.236 0.000 1.180 49 I CB 0.976 39.050 38.000 0.123 0.000 1.340 49 I HN 0.497 nan 8.210 nan 0.000 0.455 50 E N 4.976 125.147 120.200 -0.048 0.000 2.413 50 E HA -0.022 4.325 4.350 -0.004 0.000 0.263 50 E C -0.338 176.123 176.600 -0.232 0.000 1.015 50 E CA 0.247 56.381 56.400 -0.444 0.000 0.916 50 E CB 0.612 30.118 29.700 -0.323 0.000 0.947 50 E HN 0.739 nan 8.360 nan 0.000 0.440 51 N N 2.781 121.320 118.700 -0.268 0.000 2.536 51 N HA 0.159 4.897 4.740 -0.004 0.000 0.286 51 N C -0.372 175.063 175.510 -0.125 0.000 1.577 51 N CA 0.506 53.474 53.050 -0.136 0.000 0.883 51 N CB 0.408 38.843 38.487 -0.086 0.000 1.390 51 N HN 0.728 nan 8.380 nan 0.000 0.491 52 G N 1.213 109.925 108.800 -0.145 0.000 2.631 52 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.504 52 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.504 52 G C -1.201 173.636 174.900 -0.105 0.000 1.306 52 G CA -0.851 44.187 45.100 -0.104 0.000 0.897 52 G HN 0.221 nan 8.290 nan 0.000 0.520 53 R N -0.112 120.347 120.500 -0.067 0.000 2.573 53 R HA 0.754 5.091 4.340 -0.004 0.000 0.272 53 R C 0.072 176.348 176.300 -0.040 0.000 1.009 53 R CA -0.626 55.444 56.100 -0.050 0.000 1.059 53 R CB 1.483 31.764 30.300 -0.033 0.000 1.112 53 R HN 0.885 nan 8.270 nan 0.000 0.517 54 Q N 0.979 120.760 119.800 -0.031 0.000 2.315 54 Q HA 0.337 4.675 4.340 -0.004 0.000 0.273 54 Q C -1.642 174.348 176.000 -0.016 0.000 1.053 54 Q CA -0.477 55.312 55.803 -0.024 0.000 0.817 54 Q CB 1.647 30.369 28.738 -0.027 0.000 1.326 54 Q HN 0.487 nan 8.270 nan 0.000 0.423 55 N N 2.880 121.573 118.700 -0.013 0.000 2.473 55 N HA 0.725 5.462 4.740 -0.004 0.000 0.291 55 N C -0.878 174.627 175.510 -0.007 0.000 1.083 55 N CA -0.390 52.654 53.050 -0.009 0.000 0.951 55 N CB 1.159 39.642 38.487 -0.008 0.000 1.164 55 N HN 0.698 nan 8.380 nan 0.000 0.480 56 M N 0.058 119.655 119.600 -0.005 0.000 2.575 56 M HA 0.619 5.097 4.480 -0.004 0.000 0.284 56 M C -1.860 174.439 176.300 -0.001 0.000 1.253 56 M CA -0.825 54.474 55.300 -0.003 0.000 0.861 56 M CB 1.992 34.591 32.600 -0.002 0.000 1.733 56 M HN 0.125 nan 8.290 nan 0.000 0.462 57 I N 1.317 121.887 120.570 -0.000 0.000 2.533 57 I HA 0.808 4.975 4.170 -0.004 0.000 0.290 57 I C 0.066 176.185 176.117 0.003 0.000 1.056 57 I CA -0.166 61.134 61.300 0.001 0.000 1.057 57 I CB 1.517 39.517 38.000 0.000 0.000 1.240 57 I HN 1.028 nan 8.210 nan 0.000 0.423 58 G N 3.760 112.562 108.800 0.004 0.000 3.105 58 G HA2 0.509 4.466 3.960 -0.004 0.000 0.277 58 G HA3 0.509 4.466 3.960 -0.004 0.000 0.277 58 G C 0.468 175.371 174.900 0.005 0.000 1.375 58 G CA -0.358 44.745 45.100 0.005 0.000 0.962 58 G HN 0.265 nan 8.290 nan 0.000 0.541 59 V N 0.548 120.465 119.914 0.005 0.000 2.759 59 V HA 0.028 4.145 4.120 -0.004 0.000 0.256 59 V C 2.532 178.629 176.094 0.004 0.000 1.080 59 V CA 2.326 64.629 62.300 0.005 0.000 1.101 59 V CB -0.143 31.683 31.823 0.006 0.000 0.698 59 V HN 0.818 nan 8.190 nan 0.000 0.477 60 G N -1.547 107.255 108.800 0.004 0.000 3.088 60 G HA2 0.514 4.472 3.960 -0.004 0.000 0.217 60 G HA3 0.514 4.472 3.960 -0.004 0.000 0.217 60 G C 0.568 175.469 174.900 0.003 0.000 1.159 60 G CA 0.735 45.837 45.100 0.003 0.000 0.760 60 G HN 0.825 nan 8.290 nan 0.000 0.550 61 G N -1.505 107.297 108.800 0.003 0.000 2.288 61 G HA2 0.487 4.445 3.960 -0.004 0.000 0.227 61 G HA3 0.487 4.445 3.960 -0.004 0.000 0.227 61 G C -0.256 174.645 174.900 0.002 0.000 1.339 61 G CA -0.011 45.091 45.100 0.002 0.000 1.057 61 G HN 0.898 nan 8.290 nan 0.000 0.470 62 G N -0.710 108.091 108.800 0.001 0.000 2.568 62 G HA2 0.724 4.681 3.960 -0.004 0.000 0.313 62 G HA3 0.724 4.681 3.960 -0.004 0.000 0.313 62 G C -1.167 173.733 174.900 0.001 0.000 1.227 62 G CA -0.385 44.715 45.100 0.001 0.000 0.979 62 G HN 0.498 nan 8.290 nan 0.000 0.486 63 K N -0.554 119.847 120.400 0.001 0.000 2.533 63 K HA 0.484 4.802 4.320 -0.004 0.000 0.272 63 K C -1.036 175.564 176.600 -0.000 0.000 0.985 63 K CA -0.878 55.410 56.287 0.001 0.000 0.876 63 K CB 3.058 35.559 32.500 0.003 0.000 1.452 63 K HN 0.679 nan 8.250 nan 0.000 0.439 64 R N -0.206 120.294 120.500 0.000 0.000 2.670 64 R HA 0.718 5.056 4.340 -0.004 0.000 0.289 64 R C -0.490 175.810 176.300 0.000 0.000 0.965 64 R CA -0.467 55.632 56.100 -0.002 0.000 0.899 64 R CB 1.632 31.931 30.300 -0.002 0.000 1.173 64 R HN 0.755 nan 8.270 nan 0.000 0.456 65 G N 0.481 109.278 108.800 -0.004 0.000 2.798 65 G HA2 0.464 4.422 3.960 -0.004 0.000 0.286 65 G HA3 0.464 4.422 3.960 -0.004 0.000 0.286 65 G C -1.392 173.502 174.900 -0.010 0.000 1.389 65 G CA -0.534 44.566 45.100 -0.000 0.000 0.894 65 G HN 0.471 nan 8.290 nan 0.000 0.488 66 T N 1.690 116.245 114.554 0.001 0.000 2.779 66 T HA 0.438 4.785 4.350 -0.004 0.000 0.280 66 T C -0.283 174.371 174.700 -0.077 0.000 0.987 66 T CA -0.669 61.403 62.100 -0.046 0.000 0.966 66 T CB 1.084 69.955 68.868 0.005 0.000 0.933 66 T HN 0.384 nan 8.240 nan 0.000 0.442 67 N N 1.867 120.469 118.700 -0.164 0.000 2.524 67 N HA 0.418 5.155 4.740 -0.004 0.000 0.283 67 N C -1.230 174.090 175.510 -0.317 0.000 1.142 67 N CA -0.211 52.757 53.050 -0.137 0.000 0.984 67 N CB 0.983 39.412 38.487 -0.098 0.000 1.155 67 N HN 0.547 nan 8.380 nan 0.000 0.467 68 Y N 0.259 120.528 120.300 -0.052 0.000 2.442 68 Y HA 0.471 5.018 4.550 -0.004 0.000 0.344 68 Y C 0.428 176.350 175.900 0.037 0.000 0.976 68 Y CA -0.971 57.140 58.100 0.019 0.000 1.040 68 Y CB 1.423 39.909 38.460 0.043 0.000 1.228 68 Y HN 0.362 nan 8.280 nan 0.000 0.451 69 I N -0.876 119.814 120.570 0.200 0.000 3.133 69 I HA 0.676 4.843 4.170 -0.004 0.000 0.311 69 I C 0.064 176.310 176.117 0.214 0.000 1.072 69 I CA -1.293 60.098 61.300 0.152 0.000 1.015 69 I CB 1.807 39.855 38.000 0.080 0.000 1.233 69 I HN 0.687 nan 8.210 nan 0.000 0.473 70 N N 0.884 119.699 118.700 0.192 0.000 2.758 70 N HA -0.132 4.606 4.740 -0.004 0.000 0.248 70 N C -1.338 174.360 175.510 0.314 0.000 1.076 70 N CA 0.619 53.828 53.050 0.265 0.000 0.696 70 N CB -0.999 37.629 38.487 0.235 0.000 0.979 70 N HN 0.537 nan 8.380 nan 0.000 0.550 71 V N 1.717 121.776 119.914 0.242 0.000 2.439 71 V HA 0.273 4.391 4.120 -0.004 0.000 0.282 71 V C 0.482 176.607 176.094 0.052 0.000 1.039 71 V CA -0.522 61.930 62.300 0.254 0.000 0.913 71 V CB 1.179 33.166 31.823 0.273 0.000 0.983 71 V HN 0.315 nan 8.190 nan 0.000 0.460 72 H N 4.866 123.872 119.070 -0.106 0.000 2.742 72 H HA 0.525 5.078 4.556 -0.004 0.000 0.302 72 H C -0.387 174.893 175.328 -0.081 0.000 1.069 72 H CA -0.090 55.755 56.048 -0.339 0.000 1.446 72 H CB 0.385 29.962 29.762 -0.308 0.000 1.462 72 H HN 0.432 nan 8.280 nan 0.000 0.499 73 L N 3.266 124.499 121.223 0.016 0.000 2.343 73 L HA 0.358 4.696 4.340 -0.004 0.000 0.278 73 L C -0.111 176.912 176.870 0.256 0.000 0.996 73 L CA -0.435 54.523 54.840 0.197 0.000 0.831 73 L CB 1.589 43.781 42.059 0.221 0.000 1.232 73 L HN 0.615 nan 8.230 nan 0.000 0.413 74 E N 4.307 124.663 120.200 0.261 0.000 2.191 74 E HA 0.460 4.808 4.350 -0.004 0.000 0.263 74 E C -1.018 175.687 176.600 0.175 0.000 0.881 74 E CA -0.678 55.843 56.400 0.201 0.000 0.757 74 E CB 1.638 31.401 29.700 0.105 0.000 1.147 74 E HN 0.495 nan 8.360 nan 0.000 0.414 75 I N 4.343 124.940 120.570 0.046 0.000 2.416 75 I HA 0.235 4.403 4.170 -0.004 0.000 0.288 75 I C 0.436 176.579 176.117 0.043 0.000 1.051 75 I CA -0.210 61.063 61.300 -0.045 0.000 1.375 75 I CB 0.522 38.377 38.000 -0.242 0.000 1.407 75 I HN 0.312 nan 8.210 nan 0.000 0.516 76 R N 4.931 125.507 120.500 0.126 0.000 2.644 76 R HA 0.264 4.602 4.340 -0.004 0.000 0.271 76 R C -1.347 175.043 176.300 0.151 0.000 1.687 76 R CA -0.367 55.791 56.100 0.096 0.000 1.655 76 R CB 0.457 30.765 30.300 0.013 0.000 1.285 76 R HN 0.592 nan 8.270 nan 0.000 0.643 77 D N 0.016 120.489 120.400 0.122 0.000 2.649 77 D HA 0.205 4.843 4.640 -0.004 0.000 0.249 77 D C 0.966 177.342 176.300 0.128 0.000 1.112 77 D CA 0.143 54.234 54.000 0.151 0.000 0.850 77 D CB 1.780 42.707 40.800 0.212 0.000 1.399 77 D HN 0.361 nan 8.370 nan 0.000 0.503 78 E N 2.984 123.238 120.200 0.091 0.000 2.130 78 E HA -0.249 4.098 4.350 -0.004 0.000 0.196 78 E C 1.356 177.962 176.600 0.010 0.000 0.998 78 E CA 1.822 58.248 56.400 0.044 0.000 0.806 78 E CB -0.923 28.795 29.700 0.030 0.000 0.738 78 E HN 0.683 nan 8.360 nan 0.000 0.459 79 N N -1.548 117.154 118.700 0.004 0.000 2.461 79 N HA 0.170 4.908 4.740 -0.004 0.000 0.188 79 N C -0.540 174.700 175.510 -0.450 0.000 1.134 79 N CA 0.216 53.145 53.050 -0.202 0.000 0.878 79 N CB 0.155 38.480 38.487 -0.269 0.000 0.972 79 N HN 0.508 nan 8.380 nan 0.000 0.456 80 Y N 0.063 120.351 120.300 -0.020 0.000 2.605 80 Y HA 0.297 4.847 4.550 0.001 0.000 0.343 80 Y C 0.065 175.947 175.900 -0.029 0.000 1.036 80 Y CA -1.358 56.722 58.100 -0.033 0.000 1.065 80 Y CB 1.073 39.494 38.460 -0.065 0.000 1.288 80 Y HN -0.318 nan 8.280 nan 0.000 0.481 81 K N 1.037 121.525 120.400 0.146 0.000 2.350 81 K HA 0.125 4.442 4.320 -0.004 0.000 0.279 81 K C -0.084 176.559 176.600 0.070 0.000 1.027 81 K CA -0.076 56.260 56.287 0.081 0.000 0.969 81 K CB 0.825 33.370 32.500 0.074 0.000 0.954 81 K HN 0.773 nan 8.250 nan 0.000 0.474 82 T N 3.211 117.795 114.554 0.049 0.000 2.851 82 T HA 0.162 4.510 4.350 -0.004 0.000 0.298 82 T C -0.596 174.138 174.700 0.056 0.000 0.977 82 T CA 0.035 62.157 62.100 0.036 0.000 1.126 82 T CB 0.596 69.474 68.868 0.017 0.000 0.916 82 T HN 0.710 nan 8.240 nan 0.000 0.529 86 F N 2.348 122.206 119.950 -0.153 0.000 2.415 86 F HA 0.883 5.409 4.527 -0.003 0.000 0.348 86 F C 0.905 176.628 175.800 -0.128 0.000 1.119 86 F CA 0.156 58.058 58.000 -0.164 0.000 1.069 86 F CB 1.764 40.645 39.000 -0.198 0.000 1.124 86 F HN 0.798 nan 8.300 nan 0.000 0.472 87 G N 2.110 110.928 108.800 0.030 0.000 3.021 87 G HA2 0.430 4.387 3.960 -0.004 0.000 0.290 87 G HA3 0.430 4.387 3.960 -0.004 0.000 0.290 87 G C -1.378 173.544 174.900 0.036 0.000 1.291 87 G CA -0.894 44.197 45.100 -0.015 0.000 0.834 87 G HN 0.381 nan 8.290 nan 0.000 0.564 88 N N -0.528 118.175 118.700 0.005 0.000 2.384 88 N HA 0.690 5.427 4.740 -0.004 0.000 0.301 88 N C -0.593 174.923 175.510 0.011 0.000 1.133 88 N CA -0.374 52.693 53.050 0.029 0.000 0.853 88 N CB 2.198 40.687 38.487 0.003 0.000 1.241 88 N HN 0.847 nan 8.380 nan 0.000 0.502 89 V N -2.616 117.305 119.914 0.012 0.000 2.971 89 V HA 0.627 4.745 4.120 -0.004 0.000 0.309 89 V C -0.863 175.195 176.094 -0.060 0.000 1.130 89 V CA -0.895 61.377 62.300 -0.048 0.000 0.964 89 V CB 1.453 33.201 31.823 -0.125 0.000 1.029 89 V HN 0.772 nan 8.190 nan 0.000 0.427 90 C N 4.065 123.331 119.300 -0.057 0.000 2.345 90 C HA 0.841 5.299 4.460 -0.004 0.000 0.323 90 C C -0.140 174.813 174.990 -0.061 0.000 1.276 90 C CA -0.086 58.910 59.018 -0.037 0.000 1.543 90 C CB 0.361 28.089 27.740 -0.021 0.000 2.211 90 C HN 0.950 nan 8.230 nan 0.000 0.493 91 V N 7.501 127.384 119.914 -0.052 0.000 2.472 91 V HA 0.397 4.514 4.120 -0.004 0.000 0.290 91 V C 0.021 176.117 176.094 0.005 0.000 1.037 91 V CA -0.373 61.892 62.300 -0.058 0.000 0.908 91 V CB 1.668 33.441 31.823 -0.083 0.000 0.985 91 V HN 0.737 nan 8.190 nan 0.000 0.454 92 L N 4.565 125.790 121.223 0.004 0.000 2.255 92 L HA 0.396 4.734 4.340 -0.004 0.000 0.289 92 L C 1.214 178.097 176.870 0.022 0.000 1.046 92 L CA -0.479 54.368 54.840 0.013 0.000 0.816 92 L CB 1.196 43.260 42.059 0.007 0.000 1.197 92 L HN 0.654 nan 8.230 nan 0.000 0.427 93 E N 1.730 121.948 120.200 0.029 0.000 2.338 93 E HA -0.165 4.182 4.350 -0.004 0.000 0.197 93 E C 0.978 177.591 176.600 0.022 0.000 1.007 93 E CA 0.810 57.230 56.400 0.034 0.000 0.849 93 E CB 0.076 29.798 29.700 0.037 0.000 0.774 93 E HN 0.720 nan 8.360 nan 0.000 0.506 94 D N -0.209 120.200 120.400 0.015 0.000 2.339 94 D HA -0.070 4.568 4.640 -0.004 0.000 0.217 94 D C 0.009 176.312 176.300 0.005 0.000 1.050 94 D CA -0.166 53.840 54.000 0.009 0.000 0.856 94 D CB -0.327 40.477 40.800 0.007 0.000 0.922 94 D HN -0.173 nan 8.370 nan 0.000 0.518 95 N N 0.163 118.866 118.700 0.006 0.000 2.710 95 N HA -0.196 4.542 4.740 -0.004 0.000 0.249 95 N C 0.467 175.975 175.510 -0.004 0.000 1.059 95 N CA 1.066 54.115 53.050 -0.001 0.000 0.720 95 N CB -1.709 36.775 38.487 -0.004 0.000 0.983 95 N HN 0.520 nan 8.380 nan 0.000 0.544 96 S N -1.658 114.041 115.700 -0.001 0.000 2.575 96 S HA 0.150 4.618 4.470 -0.004 0.000 0.215 96 S C 0.823 175.422 174.600 -0.002 0.000 0.966 96 S CA -0.382 57.817 58.200 -0.002 0.000 0.911 96 S CB 0.667 63.867 63.200 0.001 0.000 0.780 96 S HN 0.359 nan 8.310 nan 0.000 0.514 97 L N 2.639 123.860 121.223 -0.003 0.000 2.462 97 L HA 0.185 4.523 4.340 -0.004 0.000 0.272 97 L C 1.280 178.144 176.870 -0.009 0.000 1.166 97 L CA -0.278 54.560 54.840 -0.003 0.000 0.880 97 L CB 0.533 42.592 42.059 -0.001 0.000 1.142 97 L HN 0.256 nan 8.230 nan 0.000 0.473 98 I N 2.076 122.643 120.570 -0.005 0.000 2.315 98 I HA -0.135 4.033 4.170 -0.004 0.000 0.248 98 I C 0.788 176.896 176.117 -0.015 0.000 1.117 98 I CA 1.111 62.406 61.300 -0.008 0.000 1.404 98 I CB -0.223 37.776 38.000 -0.003 0.000 1.071 98 I HN 0.696 nan 8.210 nan 0.000 0.419 99 Q N 0.035 119.828 119.800 -0.011 0.000 2.353 99 Q HA 0.419 4.756 4.340 -0.004 0.000 0.275 99 Q C -2.800 173.195 176.000 -0.007 0.000 1.029 99 Q CA -1.407 54.384 55.803 -0.020 0.000 0.848 99 Q CB 2.973 31.710 28.738 -0.002 0.000 1.390 99 Q HN -0.187 nan 8.270 nan 0.000 0.401 100 P HA 0.189 nan 4.420 nan 0.000 0.271 100 P C -1.146 176.289 177.300 0.225 0.000 1.216 100 P CA 0.116 63.209 63.100 -0.012 0.000 0.776 100 P CB 0.475 31.920 31.700 -0.425 0.000 0.881 101 L N 3.301 124.719 121.223 0.325 0.000 2.333 101 L HA 0.449 4.786 4.340 -0.004 0.000 0.280 101 L C -0.250 176.741 176.870 0.201 0.000 1.004 101 L CA -0.997 53.994 54.840 0.252 0.000 0.820 101 L CB 1.500 43.627 42.059 0.114 0.000 1.247 101 L HN 0.212 nan 8.230 nan 0.000 0.416 102 L N 2.976 124.229 121.223 0.050 0.000 2.255 102 L HA 0.611 4.949 4.340 -0.004 0.000 0.289 102 L C 0.527 177.350 176.870 -0.078 0.000 1.046 102 L CA 0.293 55.004 54.840 -0.214 0.000 0.816 102 L CB 0.987 42.837 42.059 -0.347 0.000 1.197 102 L HN 0.615 nan 8.230 nan 0.000 0.427 103 G N 3.682 112.441 108.800 -0.069 0.000 2.537 103 G HA2 0.279 4.236 3.960 -0.004 0.000 0.297 103 G HA3 0.279 4.236 3.960 -0.004 0.000 0.297 103 G C 0.612 175.492 174.900 -0.033 0.000 1.310 103 G CA -0.582 44.498 45.100 -0.033 0.000 1.027 103 G HN 0.678 nan 8.290 nan 0.000 0.505 104 R N -0.265 120.223 120.500 -0.021 0.000 2.120 104 R HA -0.112 4.226 4.340 -0.004 0.000 0.234 104 R C 2.253 178.534 176.300 -0.032 0.000 1.123 104 R CA 1.628 57.717 56.100 -0.018 0.000 0.975 104 R CB -0.217 30.076 30.300 -0.011 0.000 0.866 104 R HN 0.736 nan 8.270 nan 0.000 0.446 105 D N 0.661 121.036 120.400 -0.041 0.000 2.133 105 D HA -0.225 4.413 4.640 -0.004 0.000 0.192 105 D C 1.200 177.447 176.300 -0.089 0.000 1.001 105 D CA 1.529 55.496 54.000 -0.056 0.000 0.844 105 D CB -0.592 40.177 40.800 -0.051 0.000 0.944 105 D HN 0.139 nan 8.370 nan 0.000 0.447 106 N N -0.618 118.021 118.700 -0.103 0.000 2.409 106 N HA 0.117 4.855 4.740 -0.004 0.000 0.174 106 N C 1.974 177.420 175.510 -0.106 0.000 1.037 106 N CA 0.266 53.210 53.050 -0.177 0.000 0.898 106 N CB -0.054 38.330 38.487 -0.172 0.000 1.010 106 N HN 0.290 nan 8.380 nan 0.000 0.445 107 M N 0.525 120.133 119.600 0.014 0.000 2.159 107 M HA -0.059 4.419 4.480 -0.004 0.000 0.263 107 M C 1.916 178.250 176.300 0.057 0.000 1.063 107 M CA 1.209 56.568 55.300 0.098 0.000 1.110 107 M CB -0.330 32.300 32.600 0.049 0.000 1.374 107 M HN 0.043 nan 8.290 nan 0.000 0.411 108 I N 0.429 120.995 120.570 -0.007 0.000 2.163 108 I HA -0.333 3.834 4.170 -0.004 0.000 0.243 108 I C 2.313 178.407 176.117 -0.039 0.000 1.085 108 I CA 1.544 62.834 61.300 -0.016 0.000 1.347 108 I CB -0.379 37.602 38.000 -0.032 0.000 1.044 108 I HN 0.288 nan 8.210 nan 0.000 0.408 109 K N -0.059 120.267 120.400 -0.124 0.000 2.211 109 K HA -0.110 4.208 4.320 -0.004 0.000 0.203 109 K C 1.597 178.090 176.600 -0.178 0.000 1.050 109 K CA 1.245 57.412 56.287 -0.200 0.000 0.945 109 K CB -0.082 32.209 32.500 -0.350 0.000 0.732 109 K HN 0.192 nan 8.250 nan 0.000 0.451 110 F N 0.840 120.776 119.950 -0.023 0.000 2.765 110 F HA 0.104 4.631 4.527 -0.001 0.000 0.302 110 F C 0.502 176.300 175.800 -0.003 0.000 1.111 110 F CA -0.194 57.795 58.000 -0.019 0.000 1.359 110 F CB -0.574 38.396 39.000 -0.050 0.000 1.097 110 F HN 0.140 nan 8.300 nan 0.000 0.577 111 N N 1.273 120.064 118.700 0.151 0.000 2.756 111 N HA -0.218 4.520 4.740 -0.004 0.000 0.248 111 N C -0.493 175.078 175.510 0.101 0.000 1.062 111 N CA -0.149 52.960 53.050 0.098 0.000 0.696 111 N CB -0.965 37.572 38.487 0.084 0.000 0.946 111 N HN 0.170 nan 8.380 nan 0.000 0.548 112 I N 1.176 121.808 120.570 0.104 0.000 2.396 112 I HA 0.321 4.489 4.170 -0.004 0.000 0.292 112 I C 0.693 176.846 176.117 0.060 0.000 0.999 112 I CA -0.125 61.225 61.300 0.083 0.000 1.310 112 I CB 1.321 39.363 38.000 0.069 0.000 1.404 112 I HN 0.151 nan 8.210 nan 0.000 0.496 113 R N 4.866 125.400 120.500 0.056 0.000 2.837 113 R HA 0.668 5.005 4.340 -0.004 0.000 0.271 113 R C -1.378 174.946 176.300 0.039 0.000 0.993 113 R CA -0.741 55.384 56.100 0.041 0.000 0.931 113 R CB 2.035 32.358 30.300 0.038 0.000 1.206 113 R HN 0.472 nan 8.270 nan 0.000 0.474 114 L N 1.497 122.738 121.223 0.030 0.000 2.325 114 L HA 0.626 4.964 4.340 -0.004 0.000 0.279 114 L C -0.826 176.059 176.870 0.024 0.000 1.054 114 L CA -0.832 54.025 54.840 0.028 0.000 0.804 114 L CB 1.695 43.767 42.059 0.022 0.000 1.200 114 L HN 0.260 nan 8.230 nan 0.000 0.436 115 V N 4.189 124.117 119.914 0.024 0.000 2.686 115 V HA 0.450 4.567 4.120 -0.004 0.000 0.306 115 V C -0.193 175.911 176.094 0.016 0.000 1.065 115 V CA -0.432 61.880 62.300 0.020 0.000 0.894 115 V CB 1.965 33.800 31.823 0.021 0.000 1.004 115 V HN 0.763 nan 8.190 nan 0.000 0.424 116 M N 0.000 119.608 119.600 0.014 0.000 2.572 116 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 116 M CA 0.000 55.307 55.300 0.011 0.000 0.988 116 M CB 0.000 32.606 32.600 0.010 0.000 1.302 116 M HN 0.000 nan 8.290 nan 0.000 0.411