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 1qys_1_A DATA FIRST_RESID 3 DATA SEQUENCE DIQVQVNIDD NGKNFDYTYT VTTESELQKV LNELXDYIKK QGAKRVRISI DATA SEQUENCE TARTKKEAEK FAAILIKVFA ELGYNDINVT FDGDTVTVEG QL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.341 176.300 0.069 0.000 2.045 3 D CA 0.000 54.034 54.000 0.056 0.000 0.868 3 D CB 0.000 40.828 40.800 0.047 0.000 0.688 4 I N 1.627 122.239 120.570 0.070 0.000 2.301 4 I HA 0.177 4.316 4.170 -0.053 0.000 0.292 4 I C -0.044 176.089 176.117 0.026 0.000 1.046 4 I CA -0.098 61.239 61.300 0.062 0.000 1.282 4 I CB 0.945 38.976 38.000 0.052 0.000 1.409 4 I HN 0.065 nan 8.210 nan 0.000 0.484 5 Q N 6.422 126.239 119.800 0.029 0.000 2.340 5 Q HA 0.391 4.699 4.340 -0.053 0.000 0.259 5 Q C -1.242 174.763 176.000 0.009 0.000 0.964 5 Q CA -0.394 55.427 55.803 0.031 0.000 0.900 5 Q CB 1.440 30.201 28.738 0.039 0.000 1.228 5 Q HN 0.491 nan 8.270 nan 0.000 0.449 6 V N 5.106 125.036 119.914 0.027 0.000 2.347 6 V HA 0.378 4.466 4.120 -0.053 0.000 0.280 6 V C -0.332 175.828 176.094 0.111 0.000 1.021 6 V CA -0.716 61.591 62.300 0.012 0.000 0.847 6 V CB 1.437 33.218 31.823 -0.070 0.000 0.990 6 V HN 0.667 nan 8.190 nan 0.000 0.444 7 Q N 3.719 123.561 119.800 0.071 0.000 2.368 7 Q HA 0.492 4.800 4.340 -0.053 0.000 0.263 7 Q C -1.097 174.961 176.000 0.097 0.000 1.009 7 Q CA -0.301 55.556 55.803 0.090 0.000 0.818 7 Q CB 2.054 30.822 28.738 0.050 0.000 1.239 7 Q HN 0.583 nan 8.270 nan 0.000 0.464 8 V N 4.088 124.099 119.914 0.161 0.000 2.357 8 V HA 0.362 4.450 4.120 -0.053 0.000 0.284 8 V C -0.308 175.884 176.094 0.163 0.000 1.018 8 V CA -0.783 61.616 62.300 0.166 0.000 0.841 8 V CB 1.585 33.548 31.823 0.233 0.000 0.991 8 V HN 0.605 nan 8.190 nan 0.000 0.437 9 N N 4.406 123.168 118.700 0.103 0.000 2.524 9 N HA 0.575 5.284 4.740 -0.053 0.000 0.261 9 N C -1.032 174.520 175.510 0.070 0.000 0.998 9 N CA -0.353 52.735 53.050 0.064 0.000 0.915 9 N CB 1.091 39.598 38.487 0.033 0.000 1.187 9 N HN 0.625 nan 8.380 nan 0.000 0.507 10 I N 1.420 122.035 120.570 0.076 0.000 2.330 10 I HA 0.301 4.439 4.170 -0.053 0.000 0.289 10 I C -0.363 175.785 176.117 0.052 0.000 1.001 10 I CA -0.621 60.727 61.300 0.080 0.000 1.193 10 I CB 1.177 39.250 38.000 0.122 0.000 1.345 10 I HN 0.346 nan 8.210 nan 0.000 0.461 11 D N 5.292 125.726 120.400 0.057 0.000 2.185 11 D HA 0.337 4.945 4.640 -0.053 0.000 0.247 11 D C -1.231 175.102 176.300 0.056 0.000 1.027 11 D CA -0.110 53.916 54.000 0.042 0.000 0.861 11 D CB 2.321 43.142 40.800 0.035 0.000 1.202 11 D HN 0.496 nan 8.370 nan 0.000 0.453 12 D N 1.932 122.357 120.400 0.042 0.000 2.668 12 D HA 0.080 4.689 4.640 -0.053 0.000 0.234 12 D C -1.480 174.838 176.300 0.031 0.000 1.349 12 D CA -0.373 53.654 54.000 0.046 0.000 0.889 12 D CB -0.413 40.423 40.800 0.059 0.000 1.520 12 D HN 0.434 nan 8.370 nan 0.000 0.521 13 N N 1.715 120.430 118.700 0.025 0.000 2.493 13 N HA -0.073 4.636 4.740 -0.053 0.000 0.300 13 N C 1.117 176.634 175.510 0.011 0.000 1.407 13 N CA 1.453 54.514 53.050 0.017 0.000 0.656 13 N CB -0.548 37.950 38.487 0.018 0.000 0.995 13 N HN 0.735 nan 8.380 nan 0.000 0.497 14 G N -0.992 107.812 108.800 0.006 0.000 2.212 14 G HA2 -0.101 3.827 3.960 -0.053 0.000 0.267 14 G HA3 -0.101 3.827 3.960 -0.053 0.000 0.267 14 G C 0.124 175.022 174.900 -0.003 0.000 1.002 14 G CA 1.314 46.415 45.100 0.001 0.000 0.729 14 G HN 1.279 nan 8.290 nan 0.000 0.517 15 K N -0.637 119.762 120.400 -0.001 0.000 2.687 15 K HA 0.720 5.008 4.320 -0.053 0.000 0.249 15 K C -0.739 175.855 176.600 -0.011 0.000 0.994 15 K CA -0.134 56.149 56.287 -0.007 0.000 0.913 15 K CB 1.031 33.533 32.500 0.003 0.000 1.202 15 K HN 0.629 nan 8.250 nan 0.000 0.460 16 N N 0.515 119.197 118.700 -0.031 0.000 2.372 16 N HA 0.792 5.500 4.740 -0.053 0.000 0.285 16 N C -0.853 174.602 175.510 -0.091 0.000 1.008 16 N CA -0.091 52.934 53.050 -0.041 0.000 0.880 16 N CB 1.137 39.601 38.487 -0.038 0.000 1.239 16 N HN 0.612 nan 8.380 nan 0.000 0.484 17 F N 0.718 120.603 119.950 -0.109 0.000 2.458 17 F HA 0.603 5.098 4.527 -0.053 0.000 0.336 17 F C -0.300 175.328 175.800 -0.287 0.000 1.114 17 F CA -1.166 56.676 58.000 -0.263 0.000 0.987 17 F CB 1.306 40.158 39.000 -0.246 0.000 1.130 17 F HN 0.621 nan 8.300 nan 0.000 0.458 18 D N 1.840 121.991 120.400 -0.416 0.000 2.440 18 D HA 0.463 5.072 4.640 -0.053 0.000 0.252 18 D C -1.475 174.602 176.300 -0.372 0.000 1.180 18 D CA -0.093 53.745 54.000 -0.271 0.000 0.894 18 D CB 0.504 41.205 40.800 -0.164 0.000 1.111 18 D HN 0.400 nan 8.370 nan 0.000 0.544 19 Y N 1.865 122.118 120.300 -0.078 0.000 2.328 19 Y HA 0.454 4.970 4.550 -0.056 0.000 0.337 19 Y C 0.389 176.257 175.900 -0.053 0.000 1.008 19 Y CA -0.648 57.378 58.100 -0.124 0.000 1.129 19 Y CB 1.979 40.425 38.460 -0.023 0.000 1.185 19 Y HN 0.128 nan 8.280 nan 0.000 0.476 20 T N 3.973 118.498 114.554 -0.047 0.000 2.809 20 T HA 0.546 4.864 4.350 -0.053 0.000 0.284 20 T C -1.243 173.416 174.700 -0.069 0.000 0.992 20 T CA -0.825 61.286 62.100 0.019 0.000 0.957 20 T CB 0.364 69.219 68.868 -0.021 0.000 0.942 20 T HN 0.295 nan 8.240 nan 0.000 0.439 21 Y N 0.465 120.774 120.300 0.016 0.000 2.602 21 Y HA 0.699 5.217 4.550 -0.053 0.000 0.342 21 Y C 0.428 176.324 175.900 -0.007 0.000 1.029 21 Y CA -1.247 56.856 58.100 0.006 0.000 1.080 21 Y CB 2.075 40.532 38.460 -0.005 0.000 1.284 21 Y HN 0.475 nan 8.280 nan 0.000 0.485 22 T N 2.197 116.855 114.554 0.173 0.000 2.965 22 T HA 0.569 4.887 4.350 -0.053 0.000 0.306 22 T C -0.842 173.904 174.700 0.076 0.000 0.991 22 T CA -0.728 61.426 62.100 0.090 0.000 1.001 22 T CB 0.446 69.351 68.868 0.061 0.000 0.984 22 T HN 0.608 nan 8.240 nan 0.000 0.446 23 V N 0.377 120.317 119.914 0.044 0.000 3.103 23 V HA 1.000 5.088 4.120 -0.053 0.000 0.318 23 V C -0.390 175.724 176.094 0.033 0.000 1.114 23 V CA -0.858 61.459 62.300 0.029 0.000 1.020 23 V CB 2.261 34.078 31.823 -0.011 0.000 1.085 23 V HN 0.753 nan 8.190 nan 0.000 0.446 24 T N 1.424 115.999 114.554 0.034 0.000 3.305 24 T HA 0.574 4.893 4.350 -0.053 0.000 0.309 24 T C 0.117 174.840 174.700 0.039 0.000 0.889 24 T CA 0.406 62.532 62.100 0.043 0.000 1.386 24 T CB 0.369 69.260 68.868 0.039 0.000 0.929 24 T HN 1.102 nan 8.240 nan 0.000 0.538 25 T N 0.048 114.630 114.554 0.046 0.000 3.538 25 T HA 0.105 4.423 4.350 -0.053 0.000 0.291 25 T C 0.887 175.617 174.700 0.051 0.000 0.851 25 T CA 0.102 62.225 62.100 0.039 0.000 0.957 25 T CB -0.109 68.773 68.868 0.024 0.000 1.163 25 T HN 0.505 nan 8.240 nan 0.000 0.624 26 E N 0.691 120.928 120.200 0.061 0.000 3.870 26 E HA -0.336 3.982 4.350 -0.053 0.000 0.329 26 E C 1.224 177.850 176.600 0.043 0.000 0.702 26 E CA 1.686 58.139 56.400 0.087 0.000 1.174 26 E CB -1.541 28.237 29.700 0.129 0.000 1.619 26 E HN 0.705 nan 8.360 nan 0.000 0.441 27 S N 0.456 116.171 115.700 0.024 0.000 2.517 27 S HA 0.026 4.464 4.470 -0.053 0.000 0.228 27 S C 1.519 176.115 174.600 -0.006 0.000 1.060 27 S CA 0.573 58.779 58.200 0.010 0.000 0.937 27 S CB -0.246 62.962 63.200 0.012 0.000 0.840 27 S HN 0.480 nan 8.310 nan 0.000 0.546 28 E N 0.847 121.044 120.200 -0.005 0.000 2.511 28 E HA 0.151 4.469 4.350 -0.053 0.000 0.196 28 E C 1.554 178.126 176.600 -0.045 0.000 1.066 28 E CA 0.056 56.447 56.400 -0.015 0.000 0.871 28 E CB -0.198 29.503 29.700 0.002 0.000 0.863 28 E HN 0.595 nan 8.360 nan 0.000 0.520 29 L N 0.318 121.510 121.223 -0.052 0.000 2.127 29 L HA -0.118 4.190 4.340 -0.053 0.000 0.203 29 L C 2.817 179.618 176.870 -0.115 0.000 1.080 29 L CA 1.480 56.257 54.840 -0.106 0.000 0.768 29 L CB -0.493 41.516 42.059 -0.083 0.000 0.924 29 L HN 0.382 nan 8.230 nan 0.000 0.444 30 Q N 0.393 120.152 119.800 -0.068 0.000 2.226 30 Q HA -0.233 4.075 4.340 -0.053 0.000 0.204 30 Q C 2.212 178.161 176.000 -0.084 0.000 0.975 30 Q CA 2.190 57.954 55.803 -0.066 0.000 0.866 30 Q CB -1.062 27.655 28.738 -0.035 0.000 0.915 30 Q HN 0.669 nan 8.270 nan 0.000 0.440 31 K N -0.125 120.227 120.400 -0.080 0.000 2.062 31 K HA 0.168 4.456 4.320 -0.053 0.000 0.205 31 K C 2.426 178.956 176.600 -0.117 0.000 1.051 31 K CA 1.238 57.480 56.287 -0.076 0.000 0.941 31 K CB -0.888 31.586 32.500 -0.043 0.000 0.719 31 K HN 0.445 nan 8.250 nan 0.000 0.440 32 V N 1.452 121.259 119.914 -0.178 0.000 2.307 32 V HA -0.181 3.907 4.120 -0.053 0.000 0.245 32 V C 2.523 178.420 176.094 -0.328 0.000 1.045 32 V CA 1.506 63.601 62.300 -0.342 0.000 1.024 32 V CB -0.459 31.039 31.823 -0.542 0.000 0.651 32 V HN 0.488 nan 8.190 nan 0.000 0.449 33 L N 0.486 121.554 121.223 -0.258 0.000 1.944 33 L HA -0.271 4.037 4.340 -0.053 0.000 0.218 33 L C 2.919 179.678 176.870 -0.185 0.000 1.075 33 L CA 2.432 57.141 54.840 -0.219 0.000 0.767 33 L CB -1.490 40.472 42.059 -0.161 0.000 0.890 33 L HN 0.585 nan 8.230 nan 0.000 0.434 34 N N 0.195 118.806 118.700 -0.147 0.000 2.060 34 N HA -0.329 4.379 4.740 -0.053 0.000 0.195 34 N C 1.842 177.253 175.510 -0.166 0.000 1.028 34 N CA 2.054 55.024 53.050 -0.133 0.000 0.861 34 N CB -0.878 37.547 38.487 -0.105 0.000 1.029 34 N HN 0.609 nan 8.380 nan 0.000 0.428 35 E N -0.193 119.901 120.200 -0.177 0.000 2.085 35 E HA -0.000 4.318 4.350 -0.053 0.000 0.194 35 E C 1.526 177.979 176.600 -0.244 0.000 0.994 35 E CA 1.058 57.322 56.400 -0.226 0.000 0.801 35 E CB -0.593 29.035 29.700 -0.119 0.000 0.743 35 E HN 0.696 nan 8.360 nan 0.000 0.453 39 Y N 2.259 122.498 120.300 -0.102 0.000 2.139 39 Y HA -0.181 4.336 4.550 -0.055 0.000 0.282 39 Y C 2.602 178.478 175.900 -0.040 0.000 1.179 39 Y CA 1.828 59.876 58.100 -0.087 0.000 1.161 39 Y CB -0.682 37.650 38.460 -0.214 0.000 0.970 39 Y HN 0.240 nan 8.280 nan 0.000 0.511 40 I N -1.276 119.351 120.570 0.094 0.000 2.406 40 I HA -0.090 4.049 4.170 -0.053 0.000 0.249 40 I C 2.017 178.193 176.117 0.098 0.000 1.122 40 I CA 1.309 62.651 61.300 0.070 0.000 1.431 40 I CB -0.528 37.446 38.000 -0.043 0.000 1.087 40 I HN -0.106 nan 8.210 nan 0.000 0.424 41 K N 1.293 121.727 120.400 0.057 0.000 2.009 41 K HA -0.246 4.042 4.320 -0.053 0.000 0.210 41 K C 2.256 178.893 176.600 0.062 0.000 1.049 41 K CA 2.191 58.513 56.287 0.058 0.000 0.929 41 K CB -0.302 32.207 32.500 0.015 0.000 0.714 41 K HN 0.404 nan 8.250 nan 0.000 0.440 42 K N 0.743 121.175 120.400 0.054 0.000 2.001 42 K HA -0.236 4.053 4.320 -0.053 0.000 0.214 42 K C 2.332 178.980 176.600 0.079 0.000 1.050 42 K CA 1.581 57.905 56.287 0.061 0.000 0.934 42 K CB 0.013 32.555 32.500 0.069 0.000 0.718 42 K HN 0.032 nan 8.250 nan 0.000 0.443 43 Q N 0.008 119.872 119.800 0.106 0.000 2.167 43 Q HA -0.062 4.246 4.340 -0.053 0.000 0.202 43 Q C 0.520 176.583 176.000 0.104 0.000 0.970 43 Q CA 1.325 57.191 55.803 0.106 0.000 0.855 43 Q CB -0.328 28.485 28.738 0.126 0.000 0.911 43 Q HN 0.660 nan 8.270 nan 0.000 0.438 44 G N 1.181 110.055 108.800 0.123 0.000 2.386 44 G HA2 -0.210 3.718 3.960 -0.053 0.000 0.295 44 G HA3 -0.210 3.718 3.960 -0.053 0.000 0.295 44 G C 0.034 175.016 174.900 0.136 0.000 0.979 44 G CA 0.485 45.660 45.100 0.126 0.000 1.193 44 G HN 0.549 nan 8.290 nan 0.000 0.508 45 A N -0.013 122.932 122.820 0.208 0.000 2.302 45 A HA 0.879 5.167 4.320 -0.053 0.000 0.285 45 A C 1.422 179.151 177.584 0.242 0.000 1.105 45 A CA 1.042 53.192 52.037 0.188 0.000 0.816 45 A CB 0.590 19.692 19.000 0.171 0.000 1.067 45 A HN 1.659 nan 8.150 nan 0.000 0.489 46 K N 0.518 121.014 120.400 0.160 0.000 2.025 46 K HA 0.205 4.493 4.320 -0.053 0.000 0.207 46 K C 1.255 178.003 176.600 0.247 0.000 1.049 46 K CA 2.193 58.566 56.287 0.144 0.000 0.933 46 K CB -0.923 31.626 32.500 0.082 0.000 0.714 46 K HN 1.533 nan 8.250 nan 0.000 0.438 47 R N -0.073 120.552 120.500 0.209 0.000 2.494 47 R HA 0.680 4.988 4.340 -0.053 0.000 0.305 47 R C -1.116 175.287 176.300 0.170 0.000 0.959 47 R CA -0.213 56.003 56.100 0.194 0.000 0.864 47 R CB 1.018 31.382 30.300 0.107 0.000 1.159 47 R HN 0.324 nan 8.270 nan 0.000 0.446 48 V N 3.064 123.070 119.914 0.154 0.000 2.623 48 V HA 0.641 4.730 4.120 -0.053 0.000 0.304 48 V C -0.417 175.782 176.094 0.176 0.000 1.054 48 V CA -0.907 61.455 62.300 0.104 0.000 0.882 48 V CB 1.905 33.673 31.823 -0.092 0.000 1.002 48 V HN 0.878 nan 8.190 nan 0.000 0.424 49 R N 4.699 125.281 120.500 0.137 0.000 2.599 49 R HA 0.776 5.085 4.340 -0.053 0.000 0.295 49 R C -1.711 174.674 176.300 0.141 0.000 0.963 49 R CA -0.599 55.574 56.100 0.121 0.000 0.883 49 R CB 1.689 32.019 30.300 0.049 0.000 1.171 49 R HN 0.709 nan 8.270 nan 0.000 0.450 50 I N 3.002 123.669 120.570 0.162 0.000 2.512 50 I HA 0.214 4.352 4.170 -0.053 0.000 0.287 50 I C -0.669 175.478 176.117 0.049 0.000 1.069 50 I CA -0.702 60.661 61.300 0.105 0.000 1.056 50 I CB 2.294 40.363 38.000 0.115 0.000 1.229 50 I HN 0.639 nan 8.210 nan 0.000 0.429 51 S N 6.708 122.420 115.700 0.019 0.000 2.521 51 S HA 0.784 5.222 4.470 -0.053 0.000 0.295 51 S C -0.852 173.742 174.600 -0.010 0.000 1.098 51 S CA -0.721 57.477 58.200 -0.003 0.000 0.999 51 S CB 2.156 65.355 63.200 -0.001 0.000 1.034 51 S HN 0.484 nan 8.310 nan 0.000 0.483 52 I N 2.257 122.819 120.570 -0.012 0.000 2.447 52 I HA 0.285 4.424 4.170 -0.053 0.000 0.287 52 I C -0.419 175.736 176.117 0.063 0.000 1.023 52 I CA -0.451 60.834 61.300 -0.025 0.000 1.083 52 I CB 2.308 40.223 38.000 -0.142 0.000 1.245 52 I HN 0.623 nan 8.210 nan 0.000 0.434 53 T N 6.132 120.723 114.554 0.062 0.000 2.747 53 T HA 0.521 4.839 4.350 -0.053 0.000 0.301 53 T C 0.321 175.111 174.700 0.149 0.000 0.952 53 T CA -0.319 61.839 62.100 0.097 0.000 0.983 53 T CB 0.757 69.665 68.868 0.068 0.000 0.930 53 T HN 0.655 nan 8.240 nan 0.000 0.494 54 A N 3.302 126.248 122.820 0.209 0.000 2.247 54 A HA 0.796 5.085 4.320 -0.053 0.000 0.313 54 A C 1.679 179.348 177.584 0.141 0.000 1.109 54 A CA -0.322 51.868 52.037 0.254 0.000 0.890 54 A CB 0.187 19.352 19.000 0.276 0.000 1.239 54 A HN 0.827 nan 8.150 nan 0.000 0.506 55 R N -0.511 120.054 120.500 0.108 0.000 2.100 55 R HA 0.285 4.594 4.340 -0.053 0.000 0.220 55 R C 1.035 177.360 176.300 0.042 0.000 1.091 55 R CA 1.961 58.100 56.100 0.064 0.000 0.986 55 R CB -1.186 29.143 30.300 0.049 0.000 0.888 55 R HN 1.435 nan 8.270 nan 0.000 0.444 56 T N -4.099 110.471 114.554 0.027 0.000 2.903 56 T HA 0.368 4.686 4.350 -0.053 0.000 0.299 56 T C 0.601 175.308 174.700 0.013 0.000 1.093 56 T CA -0.238 61.868 62.100 0.010 0.000 1.002 56 T CB 2.258 71.117 68.868 -0.015 0.000 1.127 56 T HN 0.213 nan 8.240 nan 0.000 0.488 57 K N 1.187 121.593 120.400 0.010 0.000 2.103 57 K HA -0.088 4.200 4.320 -0.053 0.000 0.207 57 K C 1.789 178.369 176.600 -0.033 0.000 1.048 57 K CA 1.381 57.673 56.287 0.008 0.000 0.930 57 K CB -0.117 32.359 32.500 -0.040 0.000 0.716 57 K HN 0.583 nan 8.250 nan 0.000 0.444 58 K N 0.312 120.676 120.400 -0.060 0.000 2.283 58 K HA -0.173 4.115 4.320 -0.053 0.000 0.202 58 K C 1.990 178.530 176.600 -0.100 0.000 1.048 58 K CA 1.377 57.616 56.287 -0.079 0.000 0.948 58 K CB 0.049 32.505 32.500 -0.073 0.000 0.742 58 K HN 0.409 nan 8.250 nan 0.000 0.458 59 E N 1.040 121.168 120.200 -0.120 0.000 2.051 59 E HA -0.100 4.218 4.350 -0.053 0.000 0.189 59 E C 1.976 178.392 176.600 -0.307 0.000 0.979 59 E CA 0.732 56.964 56.400 -0.280 0.000 0.803 59 E CB -0.015 29.538 29.700 -0.246 0.000 0.761 59 E HN 0.229 nan 8.360 nan 0.000 0.451 60 A N 1.157 123.972 122.820 -0.009 0.000 1.986 60 A HA -0.271 4.017 4.320 -0.053 0.000 0.220 60 A C 1.874 179.655 177.584 0.328 0.000 1.171 60 A CA 1.894 54.074 52.037 0.239 0.000 0.640 60 A CB -0.565 18.654 19.000 0.364 0.000 0.811 60 A HN 0.394 nan 8.150 nan 0.000 0.451 61 E N -0.498 119.839 120.200 0.228 0.000 2.046 61 E HA -0.113 4.205 4.350 -0.053 0.000 0.190 61 E C 2.549 179.223 176.600 0.124 0.000 0.982 61 E CA 1.421 57.964 56.400 0.239 0.000 0.800 61 E CB -0.249 29.475 29.700 0.041 0.000 0.756 61 E HN 0.639 nan 8.360 nan 0.000 0.449 62 K N 1.102 121.483 120.400 -0.031 0.000 2.103 62 K HA -0.151 4.137 4.320 -0.053 0.000 0.207 62 K C 1.677 178.316 176.600 0.064 0.000 1.048 62 K CA 1.614 57.864 56.287 -0.060 0.000 0.930 62 K CB -1.322 31.049 32.500 -0.215 0.000 0.716 62 K HN 0.168 nan 8.250 nan 0.000 0.444 63 F N 0.389 120.382 119.950 0.072 0.000 2.206 63 F HA -0.014 4.477 4.527 -0.060 0.000 0.298 63 F C 3.042 178.870 175.800 0.048 0.000 1.090 63 F CA 0.396 58.425 58.000 0.048 0.000 1.323 63 F CB 0.059 39.084 39.000 0.041 0.000 1.028 63 F HN 0.297 nan 8.300 nan 0.000 0.492 64 A N 0.320 123.297 122.820 0.261 0.000 1.933 64 A HA -0.118 4.170 4.320 -0.053 0.000 0.218 64 A C 2.324 179.992 177.584 0.141 0.000 1.175 64 A CA 1.569 53.693 52.037 0.144 0.000 0.628 64 A CB -1.031 18.044 19.000 0.124 0.000 0.814 64 A HN 0.321 nan 8.150 nan 0.000 0.444 65 A N -0.108 122.801 122.820 0.149 0.000 1.933 65 A HA -0.060 4.228 4.320 -0.053 0.000 0.218 65 A C 2.125 179.776 177.584 0.112 0.000 1.175 65 A CA 1.456 53.562 52.037 0.114 0.000 0.628 65 A CB -0.531 18.524 19.000 0.091 0.000 0.814 65 A HN 0.496 nan 8.150 nan 0.000 0.444 66 I N -0.315 120.337 120.570 0.137 0.000 2.163 66 I HA -0.244 3.894 4.170 -0.053 0.000 0.240 66 I C 2.292 178.467 176.117 0.096 0.000 1.081 66 I CA 1.202 62.572 61.300 0.115 0.000 1.353 66 I CB -0.311 37.780 38.000 0.151 0.000 1.054 66 I HN 0.288 nan 8.210 nan 0.000 0.407 67 L N 0.217 121.512 121.223 0.119 0.000 2.191 67 L HA -0.213 4.095 4.340 -0.053 0.000 0.212 67 L C 2.462 179.487 176.870 0.258 0.000 1.103 67 L CA 1.217 56.149 54.840 0.153 0.000 0.769 67 L CB -0.412 41.755 42.059 0.179 0.000 0.908 67 L HN 0.276 nan 8.230 nan 0.000 0.438 68 I N -0.033 120.645 120.570 0.180 0.000 2.202 68 I HA -0.284 3.855 4.170 -0.053 0.000 0.242 68 I C 2.483 178.701 176.117 0.167 0.000 1.091 68 I CA 1.393 62.794 61.300 0.168 0.000 1.368 68 I CB -0.108 37.951 38.000 0.099 0.000 1.058 68 I HN 0.230 nan 8.210 nan 0.000 0.410 69 K N 0.076 120.545 120.400 0.116 0.000 2.097 69 K HA -0.118 4.170 4.320 -0.053 0.000 0.206 69 K C 2.009 178.657 176.600 0.080 0.000 1.049 69 K CA 1.075 57.414 56.287 0.087 0.000 0.933 69 K CB -0.232 32.303 32.500 0.059 0.000 0.717 69 K HN 0.161 nan 8.250 nan 0.000 0.442 70 V N 1.072 121.021 119.914 0.058 0.000 2.237 70 V HA -0.246 3.842 4.120 -0.053 0.000 0.245 70 V C 2.024 178.109 176.094 -0.016 0.000 1.046 70 V CA 1.823 64.104 62.300 -0.032 0.000 1.007 70 V CB -0.512 31.224 31.823 -0.145 0.000 0.638 70 V HN 0.146 nan 8.190 nan 0.000 0.445 71 F N 0.501 120.457 119.950 0.011 0.000 2.171 71 F HA -0.158 4.381 4.527 0.020 0.000 0.300 71 F C 2.367 178.258 175.800 0.152 0.000 1.090 71 F CA 1.523 59.558 58.000 0.059 0.000 1.293 71 F CB -0.857 38.159 39.000 0.027 0.000 1.013 71 F HN 0.092 nan 8.300 nan 0.000 0.486 72 A N 0.276 123.268 122.820 0.286 0.000 1.845 72 A HA -0.174 4.114 4.320 -0.053 0.000 0.215 72 A C 2.221 179.889 177.584 0.139 0.000 1.195 72 A CA 2.320 54.468 52.037 0.185 0.000 0.616 72 A CB -1.478 17.597 19.000 0.125 0.000 0.832 72 A HN 0.355 nan 8.150 nan 0.000 0.443 73 E N 0.180 120.442 120.200 0.103 0.000 2.070 73 E HA -0.159 4.159 4.350 -0.053 0.000 0.197 73 E C 1.718 178.367 176.600 0.081 0.000 1.004 73 E CA 1.555 57.995 56.400 0.067 0.000 0.805 73 E CB -1.183 28.540 29.700 0.038 0.000 0.744 73 E HN 0.636 nan 8.360 nan 0.000 0.451 74 L N -0.266 121.030 121.223 0.121 0.000 2.737 74 L HA 0.288 4.596 4.340 -0.053 0.000 0.246 74 L C 2.045 179.027 176.870 0.187 0.000 1.153 74 L CA 0.480 55.420 54.840 0.167 0.000 0.920 74 L CB -0.633 41.549 42.059 0.206 0.000 1.090 74 L HN 0.618 nan 8.230 nan 0.000 0.430 75 G N -1.201 107.669 108.800 0.117 0.000 2.179 75 G HA2 -0.340 3.588 3.960 -0.053 0.000 0.260 75 G HA3 -0.340 3.588 3.960 -0.053 0.000 0.260 75 G C 0.076 174.932 174.900 -0.073 0.000 0.977 75 G CA -0.236 44.861 45.100 -0.004 0.000 0.641 75 G HN 0.388 nan 8.290 nan 0.000 0.533 76 Y N 1.193 121.570 120.300 0.128 0.000 2.436 76 Y HA 0.404 4.915 4.550 -0.065 0.000 0.336 76 Y C 1.365 177.327 175.900 0.103 0.000 1.049 76 Y CA 0.022 58.215 58.100 0.156 0.000 1.294 76 Y CB 0.745 39.417 38.460 0.353 0.000 1.179 76 Y HN 0.093 nan 8.280 nan 0.000 0.520 77 N N 1.590 120.356 118.700 0.110 0.000 2.159 77 N HA -0.005 4.704 4.740 -0.053 0.000 0.217 77 N C -0.766 174.766 175.510 0.038 0.000 1.223 77 N CA 0.166 53.257 53.050 0.068 0.000 0.896 77 N CB 0.641 39.147 38.487 0.031 0.000 1.064 77 N HN 0.602 nan 8.380 nan 0.000 0.518 78 D N 1.202 121.621 120.400 0.031 0.000 2.462 78 D HA 0.356 4.965 4.640 -0.053 0.000 0.249 78 D C -0.749 175.531 176.300 -0.034 0.000 1.117 78 D CA -0.260 53.741 54.000 0.002 0.000 0.900 78 D CB 0.350 41.152 40.800 0.004 0.000 1.039 78 D HN 0.002 nan 8.370 nan 0.000 0.516 79 I N 2.321 122.851 120.570 -0.067 0.000 2.392 79 I HA 0.365 4.503 4.170 -0.053 0.000 0.295 79 I C 0.142 176.179 176.117 -0.134 0.000 0.985 79 I CA -0.871 60.333 61.300 -0.161 0.000 1.221 79 I CB 1.700 39.578 38.000 -0.203 0.000 1.366 79 I HN 0.199 nan 8.210 nan 0.000 0.467 80 N N 4.296 122.893 118.700 -0.171 0.000 2.408 80 N HA 0.506 5.214 4.740 -0.053 0.000 0.280 80 N C -1.290 174.124 175.510 -0.160 0.000 1.002 80 N CA -0.523 52.453 53.050 -0.124 0.000 0.907 80 N CB 2.282 40.710 38.487 -0.099 0.000 1.161 80 N HN 0.205 nan 8.380 nan 0.000 0.488 81 V N 2.131 121.969 119.914 -0.126 0.000 2.409 81 V HA 0.457 4.545 4.120 -0.053 0.000 0.291 81 V C -0.302 175.683 176.094 -0.181 0.000 1.020 81 V CA -0.349 61.836 62.300 -0.193 0.000 0.848 81 V CB 1.556 33.295 31.823 -0.141 0.000 0.990 81 V HN 0.656 nan 8.190 nan 0.000 0.430 82 T N 5.655 120.046 114.554 -0.271 0.000 2.841 82 T HA 0.646 4.964 4.350 -0.053 0.000 0.285 82 T C -0.832 173.712 174.700 -0.261 0.000 0.991 82 T CA -0.203 61.806 62.100 -0.152 0.000 0.966 82 T CB 0.877 69.702 68.868 -0.071 0.000 0.962 82 T HN 0.257 nan 8.240 nan 0.000 0.438 83 F N 2.066 122.024 119.950 0.014 0.000 2.443 83 F HA 0.472 4.970 4.527 -0.049 0.000 0.335 83 F C 0.719 176.530 175.800 0.017 0.000 1.104 83 F CA -0.890 57.123 58.000 0.021 0.000 1.013 83 F CB 1.250 40.261 39.000 0.019 0.000 1.136 83 F HN 0.387 nan 8.300 nan 0.000 0.470 84 D N 2.488 122.996 120.400 0.179 0.000 2.375 84 D HA 0.391 5.000 4.640 -0.053 0.000 0.259 84 D C 0.628 176.993 176.300 0.109 0.000 1.235 84 D CA 0.620 54.687 54.000 0.112 0.000 0.924 84 D CB 0.968 41.806 40.800 0.064 0.000 1.143 84 D HN 0.747 nan 8.370 nan 0.000 0.529 85 G N 4.434 113.298 108.800 0.107 0.000 2.595 85 G HA2 -0.322 3.606 3.960 -0.053 0.000 0.297 85 G HA3 -0.322 3.606 3.960 -0.053 0.000 0.297 85 G C 0.614 175.580 174.900 0.109 0.000 1.181 85 G CA 0.380 45.530 45.100 0.083 0.000 0.963 85 G HN 0.501 nan 8.290 nan 0.000 0.541 86 D N 1.395 121.856 120.400 0.101 0.000 2.395 86 D HA 0.308 4.916 4.640 -0.053 0.000 0.213 86 D C 0.554 176.940 176.300 0.144 0.000 1.110 86 D CA 0.743 54.815 54.000 0.119 0.000 0.835 86 D CB 0.399 41.251 40.800 0.088 0.000 0.965 86 D HN 0.301 nan 8.370 nan 0.000 0.505 87 T N 0.633 115.263 114.554 0.127 0.000 2.749 87 T HA 0.334 4.652 4.350 -0.053 0.000 0.287 87 T C -0.279 174.465 174.700 0.074 0.000 0.970 87 T CA -0.369 61.790 62.100 0.097 0.000 0.980 87 T CB 2.397 71.302 68.868 0.061 0.000 0.924 87 T HN -0.241 nan 8.240 nan 0.000 0.456 88 V N 4.458 124.390 119.914 0.030 0.000 2.435 88 V HA 0.614 4.702 4.120 -0.053 0.000 0.290 88 V C -0.371 175.634 176.094 -0.148 0.000 1.030 88 V CA -0.225 61.973 62.300 -0.171 0.000 0.881 88 V CB 1.779 33.472 31.823 -0.216 0.000 0.983 88 V HN 0.972 nan 8.190 nan 0.000 0.445 89 T N 6.241 120.667 114.554 -0.213 0.000 2.864 89 T HA 0.428 4.746 4.350 -0.053 0.000 0.310 89 T C -0.594 174.004 174.700 -0.170 0.000 1.040 89 T CA -0.268 61.753 62.100 -0.132 0.000 0.977 89 T CB 1.083 69.898 68.868 -0.087 0.000 0.976 89 T HN 0.458 nan 8.240 nan 0.000 0.459 90 V N 3.839 123.675 119.914 -0.129 0.000 2.350 90 V HA 0.420 4.508 4.120 -0.053 0.000 0.276 90 V C 0.307 176.234 176.094 -0.278 0.000 1.028 90 V CA -0.657 61.522 62.300 -0.202 0.000 0.860 90 V CB 1.162 32.920 31.823 -0.107 0.000 0.990 90 V HN 0.803 nan 8.190 nan 0.000 0.453 91 E N 3.735 123.721 120.200 -0.356 0.000 2.176 91 E HA 0.668 4.986 4.350 -0.053 0.000 0.267 91 E C -0.329 175.974 176.600 -0.495 0.000 0.893 91 E CA -0.442 55.764 56.400 -0.325 0.000 0.761 91 E CB 2.086 31.703 29.700 -0.139 0.000 1.133 91 E HN 0.767 nan 8.360 nan 0.000 0.409 92 G N 2.979 111.440 108.800 -0.566 0.000 2.498 92 G HA2 0.442 4.371 3.960 -0.053 0.000 0.312 92 G HA3 0.442 4.371 3.960 -0.053 0.000 0.312 92 G C -1.107 173.902 174.900 0.181 0.000 1.230 92 G CA -0.446 44.471 45.100 -0.304 0.000 0.968 92 G HN 0.501 nan 8.290 nan 0.000 0.481 93 Q N -0.181 119.775 119.800 0.261 0.000 2.365 93 Q HA 0.432 4.740 4.340 -0.053 0.000 0.269 93 Q C -0.530 175.572 176.000 0.171 0.000 1.061 93 Q CA -0.823 55.141 55.803 0.269 0.000 0.816 93 Q CB 2.834 31.633 28.738 0.103 0.000 1.325 93 Q HN 0.419 nan 8.270 nan 0.000 0.446 94 L N 0.000 121.190 121.223 -0.055 0.000 2.949 94 L HA 0.000 4.308 4.340 -0.053 0.000 0.249 94 L CA 0.000 54.576 54.840 -0.440 0.000 0.813 94 L CB 0.000 41.791 42.059 -0.447 0.000 0.961 94 L HN 0.000 nan 8.230 nan 0.000 0.502