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 1lt4_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 P HA 0.348 nan 4.420 nan 0.000 0.269 2 P C 0.107 177.412 177.300 0.009 0.000 1.217 2 P CA 0.084 63.191 63.100 0.012 0.000 0.783 2 P CB 0.405 32.119 31.700 0.024 0.000 0.898 3 Q N -0.757 119.046 119.800 0.004 0.000 2.214 3 Q HA 0.143 4.484 4.340 0.002 0.000 0.229 3 Q C 0.164 176.163 176.000 -0.001 0.000 0.835 3 Q CA 0.185 55.989 55.803 0.002 0.000 0.953 3 Q CB 0.739 29.477 28.738 -0.000 0.000 1.131 3 Q HN 0.697 nan 8.270 nan 0.000 0.501 4 T N -3.819 110.734 114.554 -0.002 0.000 2.816 4 T HA 0.387 4.738 4.350 0.002 0.000 0.299 4 T C 0.518 175.214 174.700 -0.008 0.000 1.230 4 T CA -0.807 61.289 62.100 -0.007 0.000 1.007 4 T CB 0.955 69.817 68.868 -0.010 0.000 1.289 4 T HN 0.050 nan 8.240 nan 0.000 0.508 5 I N 0.513 121.073 120.570 -0.017 0.000 2.315 5 I HA -0.107 4.065 4.170 0.002 0.000 0.248 5 I C 2.197 178.299 176.117 -0.025 0.000 1.117 5 I CA 1.525 62.809 61.300 -0.026 0.000 1.404 5 I CB -0.221 37.755 38.000 -0.041 0.000 1.071 5 I HN 0.865 nan 8.210 nan 0.000 0.419 6 T N 0.105 114.645 114.554 -0.024 0.000 2.746 6 T HA -0.256 4.096 4.350 0.002 0.000 0.267 6 T C 1.705 176.400 174.700 -0.009 0.000 1.039 6 T CA 1.788 63.874 62.100 -0.022 0.000 1.142 6 T CB -0.266 68.587 68.868 -0.024 0.000 0.866 6 T HN 0.473 nan 8.240 nan 0.000 0.444 7 E N 0.488 120.686 120.200 -0.005 0.000 2.153 7 E HA -0.075 4.276 4.350 0.002 0.000 0.194 7 E C 2.121 178.731 176.600 0.016 0.000 0.988 7 E CA 0.638 57.038 56.400 0.001 0.000 0.811 7 E CB -0.167 29.532 29.700 -0.001 0.000 0.746 7 E HN 0.444 nan 8.360 nan 0.000 0.466 8 L N -0.183 121.058 121.223 0.029 0.000 2.095 8 L HA -0.106 4.236 4.340 0.002 0.000 0.204 8 L C 2.504 179.457 176.870 0.137 0.000 1.080 8 L CA 0.975 55.862 54.840 0.078 0.000 0.759 8 L CB -0.298 41.800 42.059 0.065 0.000 0.914 8 L HN 0.321 nan 8.230 nan 0.000 0.439 9 c N -0.261 118.377 118.600 0.063 0.000 2.413 9 c HA -0.161 4.411 4.570 0.002 0.000 0.276 9 c C 2.979 177.135 174.090 0.109 0.000 1.248 9 c CA 1.523 57.883 56.329 0.052 0.000 1.742 9 c CB -0.834 41.656 42.510 -0.034 0.000 2.017 9 c HN 0.677 nan 8.230 nan 0.000 0.481 10 S N 0.316 116.048 115.700 0.054 0.000 2.500 10 S HA -0.133 4.338 4.470 0.002 0.000 0.239 10 S C 1.326 175.929 174.600 0.004 0.000 0.989 10 S CA 0.958 59.176 58.200 0.029 0.000 0.951 10 S CB -0.483 62.719 63.200 0.004 0.000 0.759 10 S HN 0.739 nan 8.310 nan 0.000 0.523 11 E N -0.262 119.920 120.200 -0.030 0.000 2.502 11 E HA 0.046 4.398 4.350 0.002 0.000 0.194 11 E C -0.672 175.664 176.600 -0.441 0.000 1.062 11 E CA 0.364 56.617 56.400 -0.245 0.000 0.867 11 E CB 0.148 29.615 29.700 -0.388 0.000 0.888 11 E HN 0.562 nan 8.360 nan 0.000 0.510 12 Y N -0.013 120.311 120.300 0.040 0.000 2.549 12 Y HA 0.385 4.936 4.550 0.002 0.000 0.339 12 Y C 0.475 176.434 175.900 0.099 0.000 1.053 12 Y CA -1.124 57.034 58.100 0.097 0.000 1.105 12 Y CB 1.127 39.670 38.460 0.140 0.000 1.258 12 Y HN -0.305 nan 8.280 nan 0.000 0.478 13 R N 1.011 121.685 120.500 0.290 0.000 2.349 13 R HA 0.277 4.618 4.340 0.002 0.000 0.299 13 R C -0.497 175.970 176.300 0.279 0.000 1.027 13 R CA -0.505 55.720 56.100 0.209 0.000 0.958 13 R CB 0.438 30.826 30.300 0.146 0.000 1.047 13 R HN 0.919 nan 8.270 nan 0.000 0.468 14 N N -0.706 118.121 118.700 0.212 0.000 2.862 14 N HA -0.171 4.571 4.740 0.002 0.000 0.248 14 N C -0.855 174.812 175.510 0.262 0.000 1.116 14 N CA 1.079 54.270 53.050 0.235 0.000 0.727 14 N CB -0.861 37.782 38.487 0.261 0.000 1.083 14 N HN 0.794 nan 8.380 nan 0.000 0.555 15 T N -2.893 111.753 114.554 0.154 0.000 2.927 15 T HA 0.718 5.069 4.350 0.002 0.000 0.286 15 T C -0.557 174.167 174.700 0.040 0.000 1.040 15 T CA -0.699 61.422 62.100 0.035 0.000 1.010 15 T CB 3.087 71.902 68.868 -0.089 0.000 1.177 15 T HN 0.228 nan 8.240 nan 0.000 0.546 16 Q N 0.103 119.911 119.800 0.014 0.000 2.545 16 Q HA 0.420 4.762 4.340 0.002 0.000 0.273 16 Q C -2.092 173.904 176.000 -0.006 0.000 0.975 16 Q CA -0.873 54.933 55.803 0.005 0.000 0.876 16 Q CB 1.934 30.697 28.738 0.042 0.000 1.472 16 Q HN 0.680 nan 8.270 nan 0.000 0.389 17 I N 3.414 123.940 120.570 -0.073 0.000 2.331 17 I HA 0.300 4.471 4.170 0.002 0.000 0.292 17 I C -0.906 175.125 176.117 -0.144 0.000 0.998 17 I CA -0.279 60.981 61.300 -0.067 0.000 1.267 17 I CB 0.617 38.573 38.000 -0.073 0.000 1.386 17 I HN 0.633 nan 8.210 nan 0.000 0.476 18 Y N 3.905 124.147 120.300 -0.095 0.000 2.331 18 Y HA 0.254 4.805 4.550 0.002 0.000 0.338 18 Y C 0.734 176.555 175.900 -0.132 0.000 0.976 18 Y CA -0.360 57.689 58.100 -0.086 0.000 1.137 18 Y CB 1.626 40.031 38.460 -0.093 0.000 1.172 18 Y HN 0.399 nan 8.280 nan 0.000 0.478 19 T N 5.800 120.348 114.554 -0.011 0.000 2.747 19 T HA 0.226 4.578 4.350 0.002 0.000 0.301 19 T C 1.150 175.812 174.700 -0.064 0.000 0.952 19 T CA -0.251 61.821 62.100 -0.046 0.000 0.983 19 T CB 0.295 69.134 68.868 -0.048 0.000 0.930 19 T HN 0.465 nan 8.240 nan 0.000 0.494 20 I N 2.564 123.053 120.570 -0.135 0.000 2.364 20 I HA 0.079 4.250 4.170 0.002 0.000 0.241 20 I C 1.475 177.506 176.117 -0.143 0.000 1.082 20 I CA 0.538 61.688 61.300 -0.250 0.000 1.401 20 I CB -1.261 36.441 38.000 -0.496 0.000 1.126 20 I HN 0.664 nan 8.210 nan 0.000 0.429 21 N N 2.218 120.865 118.700 -0.089 0.000 2.714 21 N HA -0.226 4.516 4.740 0.002 0.000 0.252 21 N C -0.711 174.797 175.510 -0.004 0.000 1.014 21 N CA 0.860 53.890 53.050 -0.034 0.000 0.735 21 N CB -0.757 37.715 38.487 -0.026 0.000 0.924 21 N HN 0.571 nan 8.380 nan 0.000 0.540 22 D N -1.157 119.257 120.400 0.024 0.000 2.671 22 D HA 0.336 4.978 4.640 0.002 0.000 0.273 22 D C -1.030 175.396 176.300 0.210 0.000 1.264 22 D CA -0.577 53.486 54.000 0.104 0.000 0.788 22 D CB 0.805 41.681 40.800 0.128 0.000 1.324 22 D HN 0.355 nan 8.370 nan 0.000 0.424 23 K N 0.877 121.401 120.400 0.207 0.000 2.098 23 K HA 0.556 4.877 4.320 0.002 0.000 0.257 23 K C 0.060 176.823 176.600 0.271 0.000 0.999 23 K CA -0.711 55.693 56.287 0.195 0.000 0.924 23 K CB 1.045 33.590 32.500 0.074 0.000 1.028 23 K HN 0.380 nan 8.250 nan 0.000 0.466 24 I N 2.723 123.379 120.570 0.142 0.000 2.648 24 I HA -0.103 4.069 4.170 0.002 0.000 0.284 24 I C 1.128 177.279 176.117 0.056 0.000 1.153 24 I CA -0.267 60.973 61.300 -0.100 0.000 1.426 24 I CB 0.689 38.692 38.000 0.004 0.000 1.381 24 I HN 0.673 nan 8.210 nan 0.000 0.571 25 L N 5.924 127.121 121.223 -0.043 0.000 2.168 25 L HA 0.114 4.455 4.340 0.002 0.000 0.203 25 L C 0.881 177.832 176.870 0.135 0.000 1.078 25 L CA 1.185 56.074 54.840 0.081 0.000 0.780 25 L CB 0.070 42.160 42.059 0.051 0.000 0.939 25 L HN 0.767 nan 8.230 nan 0.000 0.451 26 S N -2.050 113.639 115.700 -0.018 0.000 2.569 26 S HA 0.510 4.981 4.470 0.002 0.000 0.280 26 S C -1.260 173.195 174.600 -0.241 0.000 1.111 26 S CA -0.589 57.540 58.200 -0.118 0.000 0.887 26 S CB 1.578 64.724 63.200 -0.091 0.000 1.095 26 S HN 0.171 nan 8.310 nan 0.000 0.476 27 Y N 0.729 120.677 120.300 -0.587 0.000 2.406 27 Y HA 0.658 5.210 4.550 0.003 0.000 0.340 27 Y C -1.183 174.518 175.900 -0.333 0.000 0.975 27 Y CA -0.211 57.580 58.100 -0.515 0.000 1.056 27 Y CB 2.176 40.114 38.460 -0.870 0.000 1.210 27 Y HN 0.862 nan 8.280 nan 0.000 0.448 28 T N 6.353 120.486 114.554 -0.702 0.000 2.848 28 T HA 0.332 4.683 4.350 0.002 0.000 0.285 28 T C -1.522 172.784 174.700 -0.658 0.000 0.995 28 T CA -0.776 61.019 62.100 -0.509 0.000 0.970 28 T CB 1.448 70.148 68.868 -0.280 0.000 0.976 28 T HN 0.692 nan 8.240 nan 0.000 0.441 29 E N 1.752 121.683 120.200 -0.448 0.000 2.272 29 E HA 0.594 4.945 4.350 0.002 0.000 0.269 29 E C -1.344 175.170 176.600 -0.143 0.000 0.877 29 E CA -0.618 55.599 56.400 -0.304 0.000 0.755 29 E CB 1.609 31.207 29.700 -0.170 0.000 1.192 29 E HN 0.548 nan 8.360 nan 0.000 0.422 30 S N 3.968 119.604 115.700 -0.105 0.000 2.538 30 S HA 0.401 4.873 4.470 0.002 0.000 0.288 30 S C 0.039 174.615 174.600 -0.040 0.000 1.108 30 S CA -0.671 57.490 58.200 -0.065 0.000 0.971 30 S CB 1.011 64.171 63.200 -0.067 0.000 1.041 30 S HN 0.662 nan 8.310 nan 0.000 0.483 31 M N 3.221 122.805 119.600 -0.026 0.000 2.412 31 M HA 0.594 5.076 4.480 0.002 0.000 0.315 31 M C 0.386 176.677 176.300 -0.015 0.000 1.092 31 M CA -0.605 54.686 55.300 -0.016 0.000 0.974 31 M CB 0.338 32.933 32.600 -0.008 0.000 1.437 31 M HN 0.497 nan 8.290 nan 0.000 0.524 32 A N 1.742 124.550 122.820 -0.020 0.000 2.477 32 A HA 0.573 4.895 4.320 0.002 0.000 0.246 32 A C 0.910 178.486 177.584 -0.015 0.000 1.078 32 A CA 0.072 52.099 52.037 -0.017 0.000 0.770 32 A CB -0.292 18.696 19.000 -0.021 0.000 1.011 32 A HN 0.631 nan 8.150 nan 0.000 0.494 33 G N 1.505 110.298 108.800 -0.011 0.000 2.178 33 G HA2 0.320 4.282 3.960 0.002 0.000 0.244 33 G HA3 0.320 4.282 3.960 0.002 0.000 0.244 33 G C 0.599 175.493 174.900 -0.010 0.000 1.213 33 G CA 0.347 45.442 45.100 -0.009 0.000 0.912 33 G HN 0.966 nan 8.290 nan 0.000 0.474 34 K N 0.568 120.963 120.400 -0.008 0.000 3.547 34 K HA -0.188 4.134 4.320 0.002 0.000 0.309 34 K C 0.889 177.484 176.600 -0.009 0.000 1.324 34 K CA 1.655 57.937 56.287 -0.007 0.000 0.988 34 K CB -1.105 31.390 32.500 -0.009 0.000 1.261 34 K HN 0.753 nan 8.250 nan 0.000 0.444 35 R N 0.945 121.437 120.500 -0.013 0.000 2.688 35 R HA 0.105 4.447 4.340 0.002 0.000 0.396 35 R C -0.905 175.382 176.300 -0.022 0.000 1.081 35 R CA -0.340 55.750 56.100 -0.017 0.000 1.093 35 R CB 0.616 30.902 30.300 -0.023 0.000 1.338 35 R HN 0.033 nan 8.270 nan 0.000 0.613 36 E N 2.671 122.861 120.200 -0.016 0.000 1.865 36 E HA 0.125 4.477 4.350 0.002 0.000 0.269 36 E C 0.221 176.808 176.600 -0.022 0.000 1.177 36 E CA 0.213 56.601 56.400 -0.019 0.000 0.932 36 E CB 0.334 30.028 29.700 -0.011 0.000 1.066 36 E HN 0.320 nan 8.360 nan 0.000 0.405 37 M N -1.092 118.485 119.600 -0.039 0.000 3.079 37 M HA 0.718 5.199 4.480 0.002 0.000 0.277 37 M C -1.255 174.992 176.300 -0.089 0.000 1.317 37 M CA -1.242 54.032 55.300 -0.044 0.000 0.793 37 M CB 1.544 34.124 32.600 -0.033 0.000 1.690 37 M HN -0.033 nan 8.290 nan 0.000 0.451 38 V N 1.263 121.118 119.914 -0.097 0.000 2.789 38 V HA 0.678 4.800 4.120 0.002 0.000 0.311 38 V C -1.046 174.955 176.094 -0.155 0.000 1.073 38 V CA -0.524 61.661 62.300 -0.191 0.000 0.921 38 V CB 2.295 34.023 31.823 -0.159 0.000 1.009 38 V HN 0.734 nan 8.190 nan 0.000 0.426 39 I N 5.401 125.830 120.570 -0.235 0.000 2.533 39 I HA 0.611 4.782 4.170 0.002 0.000 0.290 39 I C -0.709 175.298 176.117 -0.183 0.000 1.056 39 I CA -0.579 60.632 61.300 -0.149 0.000 1.057 39 I CB 2.012 39.929 38.000 -0.138 0.000 1.240 39 I HN 0.593 nan 8.210 nan 0.000 0.423 40 I N 2.207 122.726 120.570 -0.085 0.000 2.785 40 I HA 0.880 5.052 4.170 0.002 0.000 0.302 40 I C -0.337 175.701 176.117 -0.131 0.000 1.069 40 I CA -0.400 60.827 61.300 -0.122 0.000 1.045 40 I CB 2.417 40.363 38.000 -0.091 0.000 1.236 40 I HN 0.607 nan 8.210 nan 0.000 0.429 41 T N 0.309 114.710 114.554 -0.254 0.000 2.883 41 T HA 0.734 5.085 4.350 0.002 0.000 0.296 41 T C -1.044 173.423 174.700 -0.387 0.000 1.117 41 T CA -0.549 61.443 62.100 -0.181 0.000 1.006 41 T CB 1.780 70.600 68.868 -0.081 0.000 1.191 41 T HN 0.509 nan 8.240 nan 0.000 0.508 42 F N 0.006 120.009 119.950 0.088 0.000 2.631 42 F HA 0.625 5.154 4.527 0.002 0.000 0.328 42 F C 1.700 177.541 175.800 0.068 0.000 1.067 42 F CA -1.372 56.688 58.000 0.100 0.000 0.969 42 F CB 1.978 41.055 39.000 0.129 0.000 1.332 42 F HN 0.689 nan 8.300 nan 0.000 0.490 43 K N 0.199 120.766 120.400 0.278 0.000 2.152 43 K HA -0.154 4.167 4.320 0.002 0.000 0.206 43 K C 1.799 178.484 176.600 0.142 0.000 1.048 43 K CA 1.745 58.130 56.287 0.163 0.000 0.933 43 K CB -0.133 32.451 32.500 0.140 0.000 0.721 43 K HN 0.688 nan 8.250 nan 0.000 0.447 44 S N -1.165 114.641 115.700 0.177 0.000 2.507 44 S HA 0.009 4.481 4.470 0.002 0.000 0.235 44 S C 1.444 176.106 174.600 0.104 0.000 0.988 44 S CA 0.879 59.154 58.200 0.126 0.000 0.944 44 S CB -0.070 63.204 63.200 0.123 0.000 0.762 44 S HN 0.552 nan 8.310 nan 0.000 0.526 45 G N 0.520 109.389 108.800 0.115 0.000 2.217 45 G HA2 -0.217 3.744 3.960 0.002 0.000 0.246 45 G HA3 -0.217 3.744 3.960 0.002 0.000 0.246 45 G C -0.163 174.752 174.900 0.025 0.000 0.990 45 G CA 0.074 45.209 45.100 0.058 0.000 0.627 45 G HN 0.544 nan 8.290 nan 0.000 0.522 46 E N 1.274 121.513 120.200 0.065 0.000 2.392 46 E HA 0.419 4.770 4.350 0.002 0.000 0.264 46 E C -0.053 176.438 176.600 -0.181 0.000 1.024 46 E CA 0.700 57.037 56.400 -0.106 0.000 0.903 46 E CB 0.883 30.560 29.700 -0.037 0.000 0.963 46 E HN 0.258 nan 8.360 nan 0.000 0.432 47 T N 3.045 117.268 114.554 -0.551 0.000 2.861 47 T HA 0.605 4.957 4.350 0.002 0.000 0.287 47 T C -0.672 173.554 174.700 -0.790 0.000 1.003 47 T CA -0.521 61.319 62.100 -0.434 0.000 0.977 47 T CB 0.418 69.139 68.868 -0.246 0.000 0.996 47 T HN 0.198 nan 8.240 nan 0.000 0.448 48 F N 1.393 121.338 119.950 -0.008 0.000 2.613 48 F HA 0.616 5.144 4.527 0.002 0.000 0.314 48 F C 0.066 175.858 175.800 -0.015 0.000 1.075 48 F CA -1.105 56.890 58.000 -0.009 0.000 0.945 48 F CB 2.088 41.101 39.000 0.022 0.000 1.310 48 F HN 0.507 nan 8.300 nan 0.000 0.467 49 Q N -0.133 119.783 119.800 0.194 0.000 2.484 49 Q HA 0.850 5.192 4.340 0.002 0.000 0.285 49 Q C -2.087 173.987 176.000 0.123 0.000 1.097 49 Q CA -1.167 54.697 55.803 0.101 0.000 0.802 49 Q CB 2.621 31.393 28.738 0.057 0.000 1.444 49 Q HN 0.416 nan 8.270 nan 0.000 0.429 50 V N 1.948 121.907 119.914 0.074 0.000 2.357 50 V HA 0.222 4.343 4.120 0.002 0.000 0.284 50 V C -0.211 175.923 176.094 0.066 0.000 1.018 50 V CA -0.569 61.779 62.300 0.081 0.000 0.841 50 V CB 1.145 32.996 31.823 0.045 0.000 0.991 50 V HN 0.766 nan 8.190 nan 0.000 0.437 51 E N 2.532 122.795 120.200 0.105 0.000 2.425 51 E HA 0.166 4.517 4.350 0.002 0.000 0.258 51 E C -0.420 176.229 176.600 0.081 0.000 1.151 51 E CA -0.327 56.135 56.400 0.103 0.000 0.958 51 E CB 0.924 30.722 29.700 0.164 0.000 0.968 51 E HN 0.444 nan 8.360 nan 0.000 0.451 52 V N 3.533 123.491 119.914 0.074 0.000 2.637 52 V HA 0.068 4.189 4.120 0.002 0.000 0.296 52 V C -1.990 174.179 176.094 0.125 0.000 1.046 52 V CA -1.353 60.980 62.300 0.055 0.000 1.066 52 V CB 0.487 32.328 31.823 0.030 0.000 0.968 52 V HN 0.590 nan 8.190 nan 0.000 0.483 53 P HA 0.334 nan 4.420 nan 0.000 0.267 53 P C 0.236 177.678 177.300 0.236 0.000 1.200 53 P CA 0.538 63.746 63.100 0.181 0.000 0.772 53 P CB 0.613 32.334 31.700 0.036 0.000 0.855 54 G N -0.265 108.742 108.800 0.344 0.000 2.731 54 G HA2 0.344 4.306 3.960 0.002 0.000 0.309 54 G HA3 0.344 4.306 3.960 0.002 0.000 0.309 54 G C 0.498 175.390 174.900 -0.013 0.000 1.273 54 G CA -0.125 45.006 45.100 0.052 0.000 0.798 54 G HN 0.334 nan 8.290 nan 0.000 0.509 55 S N -1.038 114.619 115.700 -0.071 0.000 2.561 55 S HA -0.066 4.405 4.470 0.002 0.000 0.225 55 S C 1.583 176.107 174.600 -0.126 0.000 0.977 55 S CA 1.378 59.537 58.200 -0.069 0.000 0.926 55 S CB 0.011 63.178 63.200 -0.055 0.000 0.769 55 S HN 0.507 nan 8.310 nan 0.000 0.533 56 Q N 0.418 120.060 119.800 -0.263 0.000 2.444 56 Q HA 0.246 4.587 4.340 0.002 0.000 0.206 56 Q C -0.275 175.501 176.000 -0.373 0.000 0.948 56 Q CA 0.552 56.149 55.803 -0.343 0.000 0.946 56 Q CB -0.469 27.986 28.738 -0.472 0.000 1.027 56 Q HN 0.738 nan 8.270 nan 0.000 0.513 57 H N -0.107 118.917 119.070 -0.077 0.000 2.519 57 H HA 0.340 4.897 4.556 0.003 0.000 0.316 57 H C -0.860 174.455 175.328 -0.022 0.000 1.065 57 H CA -1.180 54.836 56.048 -0.054 0.000 1.264 57 H CB 1.199 30.935 29.762 -0.044 0.000 1.413 57 H HN 0.087 nan 8.280 nan 0.000 0.465 58 I N 2.472 123.116 120.570 0.123 0.000 2.720 58 I HA -0.064 4.108 4.170 0.002 0.000 0.287 58 I C 1.077 177.239 176.117 0.074 0.000 1.090 58 I CA -0.085 61.262 61.300 0.078 0.000 1.384 58 I CB 0.737 38.780 38.000 0.072 0.000 1.420 58 I HN 0.703 nan 8.210 nan 0.000 0.575 59 D N 3.225 123.656 120.400 0.051 0.000 2.172 59 D HA -0.230 4.411 4.640 0.002 0.000 0.196 59 D C 1.876 178.196 176.300 0.034 0.000 0.999 59 D CA 2.016 56.039 54.000 0.038 0.000 0.856 59 D CB -0.082 40.735 40.800 0.029 0.000 0.934 59 D HN 0.767 nan 8.370 nan 0.000 0.453 60 S N 0.112 115.836 115.700 0.041 0.000 2.474 60 S HA -0.129 4.343 4.470 0.002 0.000 0.235 60 S C 1.816 176.438 174.600 0.036 0.000 0.997 60 S CA 0.550 58.772 58.200 0.038 0.000 0.949 60 S CB -0.133 63.095 63.200 0.047 0.000 0.766 60 S HN 0.280 nan 8.310 nan 0.000 0.517 61 Q N 0.801 120.625 119.800 0.041 0.000 2.331 61 Q HA 0.111 4.452 4.340 0.002 0.000 0.203 61 Q C 1.884 177.860 176.000 -0.040 0.000 0.944 61 Q CA 0.691 56.506 55.803 0.020 0.000 0.892 61 Q CB -0.065 28.705 28.738 0.053 0.000 0.983 61 Q HN 0.584 nan 8.270 nan 0.000 0.482 62 K N 0.410 120.793 120.400 -0.029 0.000 2.063 62 K HA -0.130 4.191 4.320 0.002 0.000 0.208 62 K C 1.917 178.496 176.600 -0.035 0.000 1.048 62 K CA 0.963 57.221 56.287 -0.047 0.000 0.928 62 K CB 0.125 32.615 32.500 -0.016 0.000 0.713 62 K HN -0.072 nan 8.250 nan 0.000 0.442 63 K N 0.188 120.580 120.400 -0.014 0.000 2.167 63 K HA 0.040 4.361 4.320 0.002 0.000 0.203 63 K C 2.070 178.665 176.600 -0.009 0.000 1.052 63 K CA 1.031 57.313 56.287 -0.007 0.000 0.956 63 K CB -0.028 32.473 32.500 0.002 0.000 0.735 63 K HN 0.141 nan 8.250 nan 0.000 0.451 64 A N 1.158 123.972 122.820 -0.009 0.000 1.968 64 A HA -0.063 4.258 4.320 0.002 0.000 0.217 64 A C 2.179 179.754 177.584 -0.015 0.000 1.169 64 A CA 0.868 52.904 52.037 -0.003 0.000 0.638 64 A CB -0.411 18.596 19.000 0.011 0.000 0.812 64 A HN 0.158 nan 8.150 nan 0.000 0.446 65 I N -0.247 120.294 120.570 -0.048 0.000 2.202 65 I HA -0.204 3.967 4.170 0.002 0.000 0.242 65 I C 2.364 178.463 176.117 -0.029 0.000 1.091 65 I CA 1.171 62.432 61.300 -0.065 0.000 1.368 65 I CB -0.300 37.607 38.000 -0.156 0.000 1.058 65 I HN 0.263 nan 8.210 nan 0.000 0.410 66 E N 0.597 120.783 120.200 -0.024 0.000 2.077 66 E HA -0.252 4.099 4.350 0.002 0.000 0.193 66 E C 2.127 178.731 176.600 0.008 0.000 0.989 66 E CA 1.062 57.459 56.400 -0.005 0.000 0.800 66 E CB -0.449 29.248 29.700 -0.005 0.000 0.746 66 E HN 0.450 nan 8.360 nan 0.000 0.452 67 R N 0.244 120.747 120.500 0.006 0.000 2.073 67 R HA -0.125 4.217 4.340 0.002 0.000 0.234 67 R C 2.353 178.664 176.300 0.019 0.000 1.134 67 R CA 1.660 57.767 56.100 0.012 0.000 0.952 67 R CB -0.217 30.089 30.300 0.009 0.000 0.850 67 R HN 0.079 nan 8.270 nan 0.000 0.433 68 M N 1.232 120.842 119.600 0.018 0.000 2.108 68 M HA -0.141 4.341 4.480 0.002 0.000 0.261 68 M C 1.665 177.993 176.300 0.047 0.000 1.066 68 M CA 1.847 57.164 55.300 0.028 0.000 1.107 68 M CB 0.002 32.617 32.600 0.025 0.000 1.356 68 M HN 0.028 nan 8.290 nan 0.000 0.406 69 K N -0.221 120.208 120.400 0.048 0.000 2.097 69 K HA -0.151 4.170 4.320 0.002 0.000 0.206 69 K C 1.636 178.293 176.600 0.094 0.000 1.049 69 K CA 1.512 57.847 56.287 0.080 0.000 0.933 69 K CB -0.345 32.191 32.500 0.061 0.000 0.717 69 K HN 0.373 nan 8.250 nan 0.000 0.442 70 D N 0.203 120.637 120.400 0.058 0.000 2.104 70 D HA -0.127 4.514 4.640 0.002 0.000 0.194 70 D C 1.871 178.194 176.300 0.038 0.000 0.994 70 D CA 1.428 55.453 54.000 0.043 0.000 0.830 70 D CB -0.504 40.311 40.800 0.026 0.000 0.959 70 D HN 0.123 nan 8.370 nan 0.000 0.452 71 T N 1.066 115.643 114.554 0.038 0.000 2.720 71 T HA -0.084 4.267 4.350 0.002 0.000 0.268 71 T C 2.195 176.925 174.700 0.050 0.000 1.037 71 T CA 0.595 62.715 62.100 0.034 0.000 1.144 71 T CB -0.268 68.617 68.868 0.029 0.000 0.864 71 T HN 0.128 nan 8.240 nan 0.000 0.444 72 L N 0.345 121.619 121.223 0.085 0.000 2.093 72 L HA -0.036 4.306 4.340 0.002 0.000 0.208 72 L C 2.861 179.795 176.870 0.106 0.000 1.085 72 L CA 1.220 56.139 54.840 0.131 0.000 0.755 72 L CB -0.464 41.708 42.059 0.188 0.000 0.904 72 L HN 0.164 nan 8.230 nan 0.000 0.435 73 R N 0.835 121.364 120.500 0.049 0.000 2.073 73 R HA -0.158 4.184 4.340 0.002 0.000 0.234 73 R C 2.316 178.547 176.300 -0.116 0.000 1.134 73 R CA 1.501 57.480 56.100 -0.201 0.000 0.952 73 R CB -0.226 29.992 30.300 -0.137 0.000 0.850 73 R HN 0.250 nan 8.270 nan 0.000 0.433 74 I N 0.319 120.862 120.570 -0.044 0.000 2.163 74 I HA -0.281 3.891 4.170 0.002 0.000 0.243 74 I C 2.125 178.218 176.117 -0.040 0.000 1.085 74 I CA 1.803 63.080 61.300 -0.039 0.000 1.347 74 I CB -0.489 37.499 38.000 -0.019 0.000 1.044 74 I HN 0.275 nan 8.210 nan 0.000 0.408 75 T N -0.019 114.531 114.554 -0.006 0.000 2.720 75 T HA -0.265 4.087 4.350 0.002 0.000 0.268 75 T C 1.765 176.449 174.700 -0.027 0.000 1.037 75 T CA 1.678 63.779 62.100 0.001 0.000 1.144 75 T CB -0.543 68.353 68.868 0.046 0.000 0.864 75 T HN 0.362 nan 8.240 nan 0.000 0.444 76 Y N 1.961 122.207 120.300 -0.091 0.000 2.114 76 Y HA -0.076 4.475 4.550 0.002 0.000 0.284 76 Y C 1.997 177.827 175.900 -0.116 0.000 1.143 76 Y CA 1.128 59.160 58.100 -0.113 0.000 1.135 76 Y CB -0.630 37.709 38.460 -0.202 0.000 0.980 76 Y HN 0.111 nan 8.280 nan 0.000 0.499 77 L N -0.303 120.735 121.223 -0.308 0.000 2.191 77 L HA -0.166 4.176 4.340 0.002 0.000 0.212 77 L C 2.066 178.778 176.870 -0.264 0.000 1.103 77 L CA 1.841 56.499 54.840 -0.303 0.000 0.769 77 L CB -0.763 41.223 42.059 -0.122 0.000 0.908 77 L HN 0.426 nan 8.230 nan 0.000 0.438 78 T N -4.908 109.526 114.554 -0.200 0.000 3.105 78 T HA 0.139 4.491 4.350 0.002 0.000 0.253 78 T C 0.554 175.171 174.700 -0.137 0.000 1.047 78 T CA -0.332 61.685 62.100 -0.139 0.000 0.944 78 T CB 0.042 68.860 68.868 -0.084 0.000 1.016 78 T HN 0.319 nan 8.240 nan 0.000 0.544 79 E N 1.136 121.217 120.200 -0.198 0.000 2.360 79 E HA -0.146 4.206 4.350 0.002 0.000 0.238 79 E C -0.800 175.762 176.600 -0.064 0.000 1.186 79 E CA 0.404 56.715 56.400 -0.147 0.000 0.719 79 E CB -2.130 27.491 29.700 -0.132 0.000 1.236 79 E HN 0.550 nan 8.360 nan 0.000 0.386 80 T N 1.141 115.668 114.554 -0.046 0.000 2.884 80 T HA 0.159 4.510 4.350 0.002 0.000 0.298 80 T C 0.495 175.210 174.700 0.025 0.000 0.998 80 T CA -0.296 61.798 62.100 -0.011 0.000 1.124 80 T CB 0.966 69.829 68.868 -0.008 0.000 0.931 80 T HN 0.059 nan 8.240 nan 0.000 0.531 81 K N 2.834 123.251 120.400 0.028 0.000 2.368 81 K HA 0.302 4.624 4.320 0.002 0.000 0.282 81 K C -0.113 176.519 176.600 0.054 0.000 1.035 81 K CA -0.127 56.190 56.287 0.050 0.000 0.973 81 K CB 0.631 33.149 32.500 0.031 0.000 0.957 81 K HN 0.520 nan 8.250 nan 0.000 0.474 82 I N 2.316 122.937 120.570 0.085 0.000 2.385 82 I HA -0.012 4.159 4.170 0.002 0.000 0.294 82 I C 1.030 177.150 176.117 0.005 0.000 0.988 82 I CA -0.160 61.177 61.300 0.062 0.000 1.265 82 I CB 1.574 39.653 38.000 0.133 0.000 1.388 82 I HN 0.725 nan 8.210 nan 0.000 0.480 83 D N 5.093 125.484 120.400 -0.015 0.000 2.232 83 D HA 0.083 4.724 4.640 0.002 0.000 0.220 83 D C 0.141 176.405 176.300 -0.061 0.000 0.982 83 D CA 1.503 55.483 54.000 -0.033 0.000 0.892 83 D CB 0.565 41.350 40.800 -0.024 0.000 1.040 83 D HN 0.394 nan 8.370 nan 0.000 0.463 84 K N -0.549 119.811 120.400 -0.065 0.000 2.482 84 K HA 0.569 4.890 4.320 0.002 0.000 0.257 84 K C -1.190 175.344 176.600 -0.109 0.000 0.969 84 K CA -0.778 55.459 56.287 -0.083 0.000 0.842 84 K CB 2.641 35.103 32.500 -0.063 0.000 1.359 84 K HN -0.013 nan 8.250 nan 0.000 0.441 85 L N 0.929 122.071 121.223 -0.135 0.000 2.401 85 L HA 0.501 4.843 4.340 0.002 0.000 0.266 85 L C -1.009 175.777 176.870 -0.140 0.000 0.991 85 L CA -1.075 53.647 54.840 -0.197 0.000 0.818 85 L CB 2.106 43.911 42.059 -0.424 0.000 1.321 85 L HN 0.690 nan 8.230 nan 0.000 0.413 86 c N 4.640 123.134 118.600 -0.175 0.000 2.281 86 c HA 0.786 5.358 4.570 0.002 0.000 0.323 86 c C -0.074 173.858 174.090 -0.265 0.000 1.270 86 c CA -0.433 55.782 56.329 -0.189 0.000 1.559 86 c CB 0.112 42.483 42.510 -0.230 0.000 2.239 86 c HN 0.585 nan 8.230 nan 0.000 0.488 87 V N 4.075 123.896 119.914 -0.155 0.000 2.914 87 V HA 0.702 4.824 4.120 0.002 0.000 0.314 87 V C -0.805 175.249 176.094 -0.066 0.000 1.084 87 V CA -0.838 61.405 62.300 -0.096 0.000 0.963 87 V CB 1.732 33.638 31.823 0.139 0.000 1.025 87 V HN 0.894 nan 8.190 nan 0.000 0.432 88 W N 4.029 125.380 121.300 0.085 0.000 2.358 88 W HA 0.329 4.989 4.660 0.001 0.000 0.307 88 W C 0.609 177.193 176.519 0.109 0.000 1.203 88 W CA -0.246 57.145 57.345 0.077 0.000 1.279 88 W CB 1.205 30.692 29.460 0.045 0.000 1.264 88 W HN 1.012 nan 8.180 nan 0.000 0.474 89 N N 1.576 120.463 118.700 0.310 0.000 2.370 89 N HA -0.150 4.591 4.740 0.002 0.000 0.198 89 N C 0.264 175.883 175.510 0.182 0.000 1.156 89 N CA 0.141 53.336 53.050 0.241 0.000 0.839 89 N CB -0.503 38.115 38.487 0.218 0.000 0.989 89 N HN 0.251 nan 8.380 nan 0.000 0.468 90 N N 0.075 118.887 118.700 0.186 0.000 2.320 90 N HA 0.089 4.831 4.740 0.002 0.000 0.237 90 N C -0.594 174.963 175.510 0.079 0.000 1.129 90 N CA -0.095 53.023 53.050 0.112 0.000 0.854 90 N CB 0.410 38.953 38.487 0.093 0.000 1.083 90 N HN -0.026 nan 8.380 nan 0.000 0.504 91 K N -0.265 120.194 120.400 0.099 0.000 2.512 91 K HA 0.467 4.788 4.320 0.002 0.000 0.263 91 K C -1.057 175.579 176.600 0.059 0.000 0.966 91 K CA -0.382 55.944 56.287 0.066 0.000 0.851 91 K CB 2.012 34.562 32.500 0.083 0.000 1.395 91 K HN -0.067 nan 8.250 nan 0.000 0.440 92 T N 2.934 117.506 114.554 0.029 0.000 2.906 92 T HA 0.410 4.762 4.350 0.002 0.000 0.302 92 T C -2.395 172.301 174.700 -0.007 0.000 1.002 92 T CA -1.184 60.920 62.100 0.006 0.000 0.988 92 T CB 1.584 70.450 68.868 -0.003 0.000 0.972 92 T HN 0.240 nan 8.240 nan 0.000 0.447 93 P HA 0.229 nan 4.420 nan 0.000 0.273 93 P C 0.007 177.323 177.300 0.025 0.000 1.250 93 P CA -0.640 62.430 63.100 -0.050 0.000 0.793 93 P CB 0.445 32.092 31.700 -0.088 0.000 1.011 94 N N -0.497 118.219 118.700 0.026 0.000 2.412 94 N HA 0.090 4.832 4.740 0.002 0.000 0.254 94 N C 0.006 175.686 175.510 0.284 0.000 1.232 94 N CA 0.183 53.345 53.050 0.187 0.000 0.880 94 N CB 0.200 38.840 38.487 0.254 0.000 1.076 94 N HN 0.275 nan 8.380 nan 0.000 0.458 95 S N 1.869 117.759 115.700 0.317 0.000 2.537 95 S HA 0.325 4.796 4.470 0.002 0.000 0.275 95 S C -0.011 174.803 174.600 0.357 0.000 1.272 95 S CA -0.739 57.678 58.200 0.362 0.000 1.050 95 S CB 0.318 63.782 63.200 0.439 0.000 0.961 95 S HN 0.293 nan 8.310 nan 0.000 0.496 96 I N 4.096 124.818 120.570 0.253 0.000 2.371 96 I HA 0.272 4.444 4.170 0.002 0.000 0.290 96 I C 0.973 177.110 176.117 0.034 0.000 1.028 96 I CA -0.263 61.082 61.300 0.074 0.000 1.345 96 I CB 1.372 39.389 38.000 0.028 0.000 1.407 96 I HN 0.831 nan 8.210 nan 0.000 0.501 97 A N 5.248 127.880 122.820 -0.314 0.000 2.055 97 A HA 0.742 5.064 4.320 0.002 0.000 0.205 97 A C 0.722 178.127 177.584 -0.298 0.000 1.235 97 A CA 0.558 52.253 52.037 -0.570 0.000 0.822 97 A CB 0.370 18.480 19.000 -1.484 0.000 0.903 97 A HN 0.735 nan 8.150 nan 0.000 0.473 98 A N -0.978 121.696 122.820 -0.243 0.000 2.612 98 A HA 0.700 5.021 4.320 0.002 0.000 0.293 98 A C -1.350 176.162 177.584 -0.121 0.000 1.075 98 A CA -0.233 51.715 52.037 -0.148 0.000 0.680 98 A CB 0.726 19.640 19.000 -0.143 0.000 1.279 98 A HN 0.709 nan 8.150 nan 0.000 0.411 99 I N 0.751 121.275 120.570 -0.076 0.000 2.769 99 I HA 0.725 4.896 4.170 0.002 0.000 0.298 99 I C -0.504 175.588 176.117 -0.041 0.000 1.128 99 I CA -0.304 60.960 61.300 -0.061 0.000 1.031 99 I CB 2.339 40.320 38.000 -0.032 0.000 1.235 99 I HN 0.992 nan 8.210 nan 0.000 0.423 100 S N 6.614 122.291 115.700 -0.038 0.000 2.549 100 S HA 0.818 5.290 4.470 0.002 0.000 0.280 100 S C -0.949 173.641 174.600 -0.016 0.000 1.109 100 S CA -0.856 57.328 58.200 -0.026 0.000 0.905 100 S CB 2.127 65.308 63.200 -0.030 0.000 1.081 100 S HN 0.631 nan 8.310 nan 0.000 0.477 101 M N 1.749 121.344 119.600 -0.009 0.000 2.550 101 M HA 0.592 5.074 4.480 0.002 0.000 0.292 101 M C -0.944 175.353 176.300 -0.005 0.000 1.221 101 M CA -0.460 54.839 55.300 -0.002 0.000 0.873 101 M CB 2.822 35.424 32.600 0.005 0.000 1.727 101 M HN 0.774 nan 8.290 nan 0.000 0.459 102 K N 2.011 122.409 120.400 -0.004 0.000 2.498 102 K HA 0.524 4.845 4.320 0.002 0.000 0.254 102 K C -1.218 175.380 176.600 -0.003 0.000 0.933 102 K CA -0.427 55.857 56.287 -0.005 0.000 0.806 102 K CB 1.500 33.995 32.500 -0.008 0.000 1.301 102 K HN 0.938 nan 8.250 nan 0.000 0.432 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.741 4.740 0.002 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667