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 1xer_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIDPNYRTNR QVVGEHSGHK VYGPVEPPXV LGIHGTIVGV DFDLCIADGS DATA SEQUENCE CINACPVNVF QWYDTPGHPA SEKKADPVNE QACIFCMACV NVCPVAAIDV DATA SEQUENCE KPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 1 G C 0.000 174.915 174.900 0.026 0.000 0.946 1 G CA 0.000 45.114 45.100 0.024 0.000 0.502 2 I N 0.449 121.032 120.570 0.022 0.000 2.813 2 I HA 0.177 4.357 4.170 0.016 0.000 0.287 2 I C -0.019 176.127 176.117 0.049 0.000 1.196 2 I CA -0.181 61.129 61.300 0.016 0.000 1.421 2 I CB 0.795 38.788 38.000 -0.012 0.000 1.365 2 I HN 0.505 nan 8.210 nan 0.000 0.591 3 D N 9.267 129.706 120.400 0.065 0.000 2.358 3 D HA 0.125 4.775 4.640 0.016 0.000 0.258 3 D C -1.586 174.803 176.300 0.148 0.000 1.223 3 D CA -2.170 51.885 54.000 0.092 0.000 0.886 3 D CB 1.062 41.921 40.800 0.097 0.000 1.120 3 D HN 0.279 nan 8.370 nan 0.000 0.482 4 P HA -0.089 nan 4.420 nan 0.000 0.228 4 P C -0.159 177.145 177.300 0.007 0.000 1.151 4 P CA 0.772 63.916 63.100 0.073 0.000 0.770 4 P CB 0.190 31.911 31.700 0.035 0.000 0.786 5 N N -0.985 117.722 118.700 0.011 0.000 2.238 5 N HA 0.022 4.771 4.740 0.016 0.000 0.222 5 N C 1.370 176.843 175.510 -0.063 0.000 1.133 5 N CA -0.407 52.613 53.050 -0.050 0.000 0.854 5 N CB -0.485 37.991 38.487 -0.018 0.000 1.041 5 N HN 0.188 nan 8.380 nan 0.000 0.510 6 Y N 0.913 121.163 120.300 -0.083 0.000 2.193 6 Y HA -0.179 4.378 4.550 0.011 0.000 0.285 6 Y C 1.733 177.533 175.900 -0.167 0.000 1.166 6 Y CA 1.187 59.215 58.100 -0.121 0.000 1.181 6 Y CB -0.316 38.040 38.460 -0.174 0.000 0.976 6 Y HN -0.077 nan 8.280 nan 0.000 0.520 7 R N 0.160 120.165 120.500 -0.825 0.000 2.152 7 R HA -0.073 4.276 4.340 0.016 0.000 0.232 7 R C 2.027 178.265 176.300 -0.104 0.000 1.117 7 R CA 1.829 57.592 56.100 -0.562 0.000 0.981 7 R CB -0.482 29.443 30.300 -0.625 0.000 0.870 7 R HN 0.704 nan 8.270 nan 0.000 0.451 8 T N -3.831 110.666 114.554 -0.094 0.000 3.000 8 T HA 0.112 4.471 4.350 0.016 0.000 0.248 8 T C 1.368 176.084 174.700 0.026 0.000 1.034 8 T CA 0.215 62.307 62.100 -0.015 0.000 1.060 8 T CB -0.013 68.836 68.868 -0.032 0.000 0.983 8 T HN 0.172 nan 8.240 nan 0.000 0.482 9 N N 0.648 119.366 118.700 0.030 0.000 2.354 9 N HA 0.114 4.864 4.740 0.016 0.000 0.179 9 N C 0.637 176.203 175.510 0.094 0.000 1.021 9 N CA 0.345 53.430 53.050 0.057 0.000 0.887 9 N CB 0.225 38.747 38.487 0.058 0.000 0.974 9 N HN 0.316 nan 8.380 nan 0.000 0.437 10 R N 0.499 121.089 120.500 0.149 0.000 2.787 10 R HA 0.328 4.678 4.340 0.016 0.000 0.271 10 R C -0.811 175.623 176.300 0.222 0.000 0.993 10 R CA -0.690 55.530 56.100 0.200 0.000 0.993 10 R CB 1.199 31.672 30.300 0.287 0.000 1.155 10 R HN -0.025 nan 8.270 nan 0.000 0.486 11 Q N 0.391 120.286 119.800 0.157 0.000 2.235 11 Q HA 0.298 4.647 4.340 0.016 0.000 0.250 11 Q C -0.671 175.349 176.000 0.034 0.000 0.909 11 Q CA -0.407 55.448 55.803 0.087 0.000 0.910 11 Q CB 1.638 30.402 28.738 0.043 0.000 1.223 11 Q HN 0.250 nan 8.270 nan 0.000 0.432 12 V N 2.998 122.853 119.914 -0.099 0.000 2.530 12 V HA 0.119 4.249 4.120 0.016 0.000 0.282 12 V C 0.710 176.704 176.094 -0.165 0.000 1.048 12 V CA 0.192 62.299 62.300 -0.321 0.000 0.997 12 V CB 1.098 32.691 31.823 -0.382 0.000 0.987 12 V HN 0.826 nan 8.190 nan 0.000 0.477 13 V N 1.952 121.771 119.914 -0.158 0.000 3.562 13 V HA 0.764 4.894 4.120 0.016 0.000 0.270 13 V C 0.564 176.602 176.094 -0.093 0.000 1.418 13 V CA 0.863 63.110 62.300 -0.088 0.000 1.033 13 V CB 0.220 32.018 31.823 -0.042 0.000 0.820 13 V HN 0.933 nan 8.190 nan 0.000 0.441 14 G N -0.206 108.511 108.800 -0.137 0.000 2.619 14 G HA2 0.578 4.547 3.960 0.016 0.000 0.305 14 G HA3 0.578 4.547 3.960 0.016 0.000 0.305 14 G C -2.113 172.693 174.900 -0.157 0.000 1.330 14 G CA -0.033 44.996 45.100 -0.118 0.000 0.789 14 G HN 0.243 nan 8.290 nan 0.000 0.487 15 E N -0.330 119.792 120.200 -0.129 0.000 2.340 15 E HA 0.475 4.835 4.350 0.016 0.000 0.273 15 E C -1.977 174.544 176.600 -0.132 0.000 0.891 15 E CA -0.696 55.610 56.400 -0.157 0.000 0.757 15 E CB 2.128 31.750 29.700 -0.130 0.000 1.231 15 E HN 0.639 nan 8.360 nan 0.000 0.439 16 H N 2.101 120.917 119.070 -0.422 0.000 3.096 16 H HA 0.173 4.739 4.556 0.016 0.000 0.335 16 H C -0.877 174.019 175.328 -0.719 0.000 0.990 16 H CA 0.150 55.935 56.048 -0.438 0.000 1.393 16 H CB 0.824 30.408 29.762 -0.296 0.000 1.742 16 H HN 0.598 nan 8.280 nan 0.000 0.501 17 S N 3.109 118.340 115.700 -0.783 0.000 3.533 17 S HA -0.243 4.237 4.470 0.016 0.000 0.347 17 S C 1.312 175.661 174.600 -0.418 0.000 1.101 17 S CA 1.486 59.318 58.200 -0.613 0.000 1.009 17 S CB -1.549 61.229 63.200 -0.703 0.000 0.916 17 S HN 1.335 nan 8.310 nan 0.000 0.496 18 G N 0.309 108.900 108.800 -0.349 0.000 2.194 18 G HA2 -0.262 3.708 3.960 0.016 0.000 0.236 18 G HA3 -0.262 3.708 3.960 0.016 0.000 0.236 18 G C -0.223 174.608 174.900 -0.116 0.000 0.987 18 G CA 0.218 45.211 45.100 -0.178 0.000 0.635 18 G HN 1.308 nan 8.290 nan 0.000 0.520 19 H N -0.154 118.866 119.070 -0.083 0.000 2.670 19 H HA 0.744 5.309 4.556 0.015 0.000 0.361 19 H C -0.195 175.081 175.328 -0.086 0.000 1.169 19 H CA -0.837 55.180 56.048 -0.052 0.000 1.198 19 H CB 1.339 31.092 29.762 -0.014 0.000 1.700 19 H HN 0.165 nan 8.280 nan 0.000 0.542 20 K N 0.888 121.329 120.400 0.069 0.000 2.168 20 K HA 0.391 4.721 4.320 0.016 0.000 0.258 20 K C -0.650 175.878 176.600 -0.120 0.000 1.010 20 K CA -0.665 55.557 56.287 -0.108 0.000 0.929 20 K CB 1.369 33.739 32.500 -0.217 0.000 0.998 20 K HN 0.241 nan 8.250 nan 0.000 0.479 21 V N 3.059 122.793 119.914 -0.300 0.000 2.487 21 V HA 0.233 4.363 4.120 0.016 0.000 0.298 21 V C -1.304 174.626 176.094 -0.273 0.000 1.028 21 V CA -0.894 61.230 62.300 -0.293 0.000 0.860 21 V CB 0.841 32.422 31.823 -0.403 0.000 0.991 21 V HN 0.538 nan 8.190 nan 0.000 0.427 22 Y N 2.732 122.998 120.300 -0.057 0.000 2.326 22 Y HA 0.672 5.229 4.550 0.012 0.000 0.337 22 Y C 1.005 176.907 175.900 0.004 0.000 1.023 22 Y CA -0.211 57.899 58.100 0.018 0.000 1.143 22 Y CB 1.423 39.952 38.460 0.116 0.000 1.183 22 Y HN 0.734 nan 8.280 nan 0.000 0.485 23 G N 3.073 111.945 108.800 0.120 0.000 2.535 23 G HA2 0.458 4.428 3.960 0.016 0.000 0.282 23 G HA3 0.458 4.428 3.960 0.016 0.000 0.282 23 G C -2.696 172.269 174.900 0.108 0.000 1.350 23 G CA -1.619 43.535 45.100 0.091 0.000 1.039 23 G HN 0.362 nan 8.290 nan 0.000 0.509 24 P HA 0.344 nan 4.420 nan 0.000 0.272 24 P C -0.773 176.575 177.300 0.080 0.000 1.223 24 P CA -0.288 62.854 63.100 0.070 0.000 0.784 24 P CB 1.290 33.028 31.700 0.064 0.000 0.923 25 V N 3.029 122.985 119.914 0.071 0.000 2.447 25 V HA 0.310 4.439 4.120 0.016 0.000 0.292 25 V C -0.299 175.840 176.094 0.076 0.000 1.021 25 V CA -0.255 62.097 62.300 0.086 0.000 0.850 25 V CB 1.632 33.500 31.823 0.076 0.000 1.005 25 V HN 0.431 nan 8.190 nan 0.000 0.426 26 E N 4.882 125.133 120.200 0.086 0.000 2.914 26 E HA 0.367 4.726 4.350 0.016 0.000 0.246 26 E C -2.789 173.860 176.600 0.081 0.000 1.146 26 E CA -1.806 54.635 56.400 0.069 0.000 0.803 26 E CB 2.102 31.835 29.700 0.054 0.000 1.409 26 E HN 0.409 nan 8.360 nan 0.000 0.392 27 P HA 0.088 nan 4.420 nan 0.000 0.267 27 P C -2.033 175.305 177.300 0.064 0.000 1.200 27 P CA -0.571 62.585 63.100 0.093 0.000 0.772 27 P CB 0.294 32.045 31.700 0.086 0.000 0.855 31 L N 3.027 124.418 121.223 0.280 0.000 2.731 31 L HA 0.599 4.949 4.340 0.016 0.000 0.240 31 L C 1.466 178.463 176.870 0.211 0.000 1.120 31 L CA 0.745 55.744 54.840 0.264 0.000 0.913 31 L CB 0.603 42.863 42.059 0.335 0.000 1.213 31 L HN 1.034 nan 8.230 nan 0.000 0.515 32 G N 1.501 110.402 108.800 0.167 0.000 2.601 32 G HA2 -0.283 3.687 3.960 0.016 0.000 0.252 32 G HA3 -0.283 3.687 3.960 0.016 0.000 0.252 32 G C -0.381 174.535 174.900 0.026 0.000 1.294 32 G CA -0.366 44.795 45.100 0.102 0.000 0.912 32 G HN 0.076 nan 8.290 nan 0.000 0.574 33 I N 1.081 121.639 120.570 -0.020 0.000 2.404 33 I HA 0.374 4.554 4.170 0.016 0.000 0.293 33 I C 0.165 176.242 176.117 -0.066 0.000 0.992 33 I CA -0.595 60.610 61.300 -0.159 0.000 1.149 33 I CB 1.668 39.406 38.000 -0.437 0.000 1.315 33 I HN 0.440 nan 8.210 nan 0.000 0.446 34 H N 4.400 123.202 119.070 -0.448 0.000 2.476 34 H HA 0.566 5.131 4.556 0.015 0.000 0.328 34 H C 0.233 175.459 175.328 -0.170 0.000 1.073 34 H CA -0.335 55.537 56.048 -0.293 0.000 1.229 34 H CB 1.854 31.268 29.762 -0.579 0.000 1.432 34 H HN 0.899 nan 8.280 nan 0.000 0.477 35 G N 1.948 110.801 108.800 0.089 0.000 2.617 35 G HA2 -0.196 3.774 3.960 0.016 0.000 0.686 35 G HA3 -0.196 3.774 3.960 0.016 0.000 0.686 35 G C 0.167 175.250 174.900 0.305 0.000 1.214 35 G CA -0.151 45.000 45.100 0.085 0.000 0.796 35 G HN 0.558 nan 8.290 nan 0.000 0.654 36 T N 0.896 115.601 114.554 0.253 0.000 3.138 36 T HA 0.241 4.600 4.350 0.016 0.000 0.245 36 T C 2.558 177.343 174.700 0.141 0.000 0.982 36 T CA 1.165 63.411 62.100 0.244 0.000 1.134 36 T CB 0.020 69.026 68.868 0.231 0.000 1.032 36 T HN 0.458 nan 8.240 nan 0.000 0.442 37 I N 1.224 121.866 120.570 0.120 0.000 2.233 37 I HA 0.035 4.215 4.170 0.016 0.000 0.243 37 I C 0.266 176.461 176.117 0.131 0.000 1.093 37 I CA 0.931 62.309 61.300 0.130 0.000 1.380 37 I CB 0.173 38.254 38.000 0.135 0.000 1.067 37 I HN -0.012 nan 8.210 nan 0.000 0.413 38 V N 1.860 121.818 119.914 0.074 0.000 2.305 38 V HA 0.466 4.595 4.120 0.016 0.000 0.275 38 V C 0.225 176.364 176.094 0.075 0.000 1.020 38 V CA -0.635 61.700 62.300 0.057 0.000 0.811 38 V CB 0.758 32.531 31.823 -0.083 0.000 1.031 38 V HN 0.277 nan 8.190 nan 0.000 0.439 39 G N 3.476 112.355 108.800 0.132 0.000 2.322 39 G HA2 0.579 4.549 3.960 0.016 0.000 0.309 39 G HA3 0.579 4.549 3.960 0.016 0.000 0.309 39 G C -0.843 174.045 174.900 -0.020 0.000 1.121 39 G CA -0.355 44.769 45.100 0.039 0.000 0.886 39 G HN 0.490 nan 8.290 nan 0.000 0.447 40 V N 3.114 123.010 119.914 -0.031 0.000 2.407 40 V HA 0.211 4.341 4.120 0.016 0.000 0.291 40 V C -0.595 175.509 176.094 0.016 0.000 1.018 40 V CA -1.005 61.334 62.300 0.066 0.000 0.842 40 V CB 1.717 33.700 31.823 0.266 0.000 0.996 40 V HN 0.755 nan 8.190 nan 0.000 0.426 41 D N 4.092 124.493 120.400 0.002 0.000 2.359 41 D HA 0.149 4.799 4.640 0.016 0.000 0.250 41 D C 0.743 177.166 176.300 0.206 0.000 1.264 41 D CA -0.168 53.840 54.000 0.014 0.000 0.911 41 D CB 0.669 41.452 40.800 -0.028 0.000 1.056 41 D HN 0.336 nan 8.370 nan 0.000 0.499 42 F N 1.693 121.610 119.950 -0.056 0.000 2.333 42 F HA -0.110 4.427 4.527 0.017 0.000 0.300 42 F C 1.893 177.584 175.800 -0.182 0.000 1.083 42 F CA 0.590 58.507 58.000 -0.138 0.000 1.395 42 F CB -0.178 38.721 39.000 -0.168 0.000 1.056 42 F HN 0.402 nan 8.300 nan 0.000 0.529 43 D N -0.513 119.990 120.400 0.171 0.000 2.347 43 D HA -0.007 4.642 4.640 0.016 0.000 0.215 43 D C 2.307 178.723 176.300 0.195 0.000 0.976 43 D CA 0.640 54.787 54.000 0.244 0.000 0.884 43 D CB 0.170 41.106 40.800 0.226 0.000 0.915 43 D HN 0.293 nan 8.370 nan 0.000 0.526 44 L N -0.243 121.050 121.223 0.118 0.000 2.467 44 L HA 0.147 4.496 4.340 0.016 0.000 0.213 44 L C 1.213 178.120 176.870 0.061 0.000 1.053 44 L CA -0.161 54.729 54.840 0.083 0.000 0.847 44 L CB 0.300 42.392 42.059 0.054 0.000 1.075 44 L HN -0.029 nan 8.230 nan 0.000 0.479 45 C N 2.728 122.055 119.300 0.045 0.000 2.538 45 C HA 0.022 4.492 4.460 0.016 0.000 0.408 45 C C 1.720 176.713 174.990 0.004 0.000 1.421 45 C CA -0.243 58.780 59.018 0.009 0.000 1.642 45 C CB -0.771 26.955 27.740 -0.023 0.000 2.553 45 C HN 0.469 nan 8.230 nan 0.000 0.604 46 I N 4.131 124.711 120.570 0.017 0.000 4.009 46 I HA 0.424 4.603 4.170 0.016 0.000 0.331 46 I C 1.074 177.203 176.117 0.020 0.000 1.462 46 I CA 0.326 61.638 61.300 0.019 0.000 1.117 46 I CB -0.532 37.480 38.000 0.020 0.000 1.091 46 I HN 0.895 nan 8.210 nan 0.000 0.410 47 A N 2.120 124.981 122.820 0.067 0.000 2.846 47 A HA -0.281 4.049 4.320 0.016 0.000 0.287 47 A C 1.376 179.079 177.584 0.199 0.000 1.469 47 A CA 1.182 53.333 52.037 0.190 0.000 0.757 47 A CB -2.440 16.530 19.000 -0.049 0.000 1.033 47 A HN 0.794 nan 8.150 nan 0.000 0.516 48 D N -0.195 120.285 120.400 0.134 0.000 2.117 48 D HA 0.036 4.686 4.640 0.016 0.000 0.198 48 D C 1.734 178.125 176.300 0.151 0.000 0.982 48 D CA 2.115 56.169 54.000 0.091 0.000 0.828 48 D CB -0.339 40.480 40.800 0.032 0.000 0.967 48 D HN 1.831 nan 8.370 nan 0.000 0.464 49 G N -0.161 108.734 108.800 0.159 0.000 2.176 49 G HA2 -0.297 3.673 3.960 0.016 0.000 0.253 49 G HA3 -0.297 3.673 3.960 0.016 0.000 0.253 49 G C 1.223 176.093 174.900 -0.049 0.000 0.979 49 G CA 0.818 45.978 45.100 0.100 0.000 0.641 49 G HN 0.379 nan 8.290 nan 0.000 0.530 50 S N -0.261 115.403 115.700 -0.061 0.000 2.382 50 S HA -0.189 4.291 4.470 0.016 0.000 0.228 50 S C 2.853 177.374 174.600 -0.131 0.000 1.027 50 S CA 2.237 60.396 58.200 -0.069 0.000 0.991 50 S CB -0.642 62.529 63.200 -0.048 0.000 0.823 50 S HN 1.408 nan 8.310 nan 0.000 0.469 51 C N 1.625 120.775 119.300 -0.251 0.000 2.413 51 C HA 0.006 4.476 4.460 0.016 0.000 0.277 51 C C 2.288 177.087 174.990 -0.319 0.000 1.228 51 C CA 0.257 59.045 59.018 -0.385 0.000 1.731 51 C CB -1.675 25.568 27.740 -0.827 0.000 2.042 51 C HN 0.497 nan 8.230 nan 0.000 0.468 52 I N 2.195 122.525 120.570 -0.400 0.000 2.286 52 I HA -0.207 3.973 4.170 0.016 0.000 0.248 52 I C 2.847 178.909 176.117 -0.091 0.000 1.115 52 I CA 2.074 63.234 61.300 -0.232 0.000 1.392 52 I CB -0.858 36.892 38.000 -0.416 0.000 1.065 52 I HN 0.596 nan 8.210 nan 0.000 0.418 53 N N 1.030 119.681 118.700 -0.082 0.000 2.381 53 N HA -0.111 4.639 4.740 0.016 0.000 0.182 53 N C 1.665 177.167 175.510 -0.013 0.000 1.025 53 N CA 1.184 54.219 53.050 -0.026 0.000 0.888 53 N CB 0.283 38.763 38.487 -0.012 0.000 0.965 53 N HN 0.348 nan 8.380 nan 0.000 0.438 54 A N 0.046 122.855 122.820 -0.018 0.000 2.035 54 A HA 0.117 4.447 4.320 0.016 0.000 0.208 54 A C 1.036 178.635 177.584 0.025 0.000 1.206 54 A CA -0.214 51.825 52.037 0.003 0.000 0.773 54 A CB -0.397 18.603 19.000 -0.000 0.000 0.878 54 A HN 0.403 nan 8.150 nan 0.000 0.469 55 C N 3.210 122.544 119.300 0.057 0.000 2.648 55 C HA 0.268 4.738 4.460 0.016 0.000 0.406 55 C C -0.216 174.790 174.990 0.026 0.000 1.406 55 C CA -0.555 58.508 59.018 0.076 0.000 1.610 55 C CB 0.022 27.872 27.740 0.183 0.000 2.451 55 C HN 0.505 nan 8.230 nan 0.000 0.608 56 P HA -0.013 nan 4.420 nan 0.000 0.236 56 P C 0.602 177.886 177.300 -0.027 0.000 1.177 56 P CA 1.180 64.274 63.100 -0.010 0.000 0.773 56 P CB -0.072 31.621 31.700 -0.012 0.000 0.878 57 V N -4.337 115.548 119.914 -0.048 0.000 3.121 57 V HA 0.367 4.497 4.120 0.016 0.000 0.344 57 V C -0.218 175.826 176.094 -0.084 0.000 1.390 57 V CA -0.725 61.532 62.300 -0.072 0.000 1.177 57 V CB -1.475 30.287 31.823 -0.102 0.000 1.163 57 V HN -0.077 nan 8.190 nan 0.000 0.484 58 N N 0.205 118.870 118.700 -0.059 0.000 2.688 58 N HA -0.155 4.595 4.740 0.016 0.000 0.258 58 N C 0.747 176.179 175.510 -0.130 0.000 1.016 58 N CA 1.006 54.021 53.050 -0.059 0.000 0.747 58 N CB -1.388 37.075 38.487 -0.040 0.000 0.895 58 N HN 0.496 nan 8.380 nan 0.000 0.543 59 V N -1.260 118.508 119.914 -0.244 0.000 2.535 59 V HA 0.026 4.156 4.120 0.016 0.000 0.246 59 V C 0.901 176.668 176.094 -0.545 0.000 1.045 59 V CA 1.450 63.453 62.300 -0.494 0.000 1.058 59 V CB -0.163 31.164 31.823 -0.827 0.000 0.689 59 V HN 0.331 nan 8.190 nan 0.000 0.461 60 F N 0.259 120.142 119.950 -0.113 0.000 2.483 60 F HA 0.651 5.187 4.527 0.015 0.000 0.329 60 F C 0.211 175.915 175.800 -0.159 0.000 1.064 60 F CA -0.888 57.027 58.000 -0.142 0.000 0.986 60 F CB 1.137 40.005 39.000 -0.221 0.000 1.218 60 F HN 0.057 nan 8.300 nan 0.000 0.484 61 Q N 0.329 120.171 119.800 0.070 0.000 2.462 61 Q HA 0.419 4.768 4.340 0.016 0.000 0.285 61 Q C -2.108 173.916 176.000 0.040 0.000 1.035 61 Q CA -1.028 54.786 55.803 0.017 0.000 0.799 61 Q CB 1.635 30.433 28.738 0.100 0.000 1.452 61 Q HN 0.711 nan 8.270 nan 0.000 0.404 62 W N 1.476 122.849 121.300 0.120 0.000 2.238 62 W HA 0.362 5.031 4.660 0.015 0.000 0.321 62 W C -0.722 175.899 176.519 0.171 0.000 1.293 62 W CA -0.239 57.159 57.345 0.089 0.000 1.204 62 W CB 0.726 30.205 29.460 0.031 0.000 1.167 62 W HN 0.542 nan 8.180 nan 0.000 0.553 63 Y N 3.869 124.339 120.300 0.283 0.000 2.346 63 Y HA 0.230 4.789 4.550 0.015 0.000 0.332 63 Y C -0.280 175.645 175.900 0.041 0.000 0.985 63 Y CA -1.488 56.706 58.100 0.158 0.000 1.112 63 Y CB 0.734 39.296 38.460 0.171 0.000 1.170 63 Y HN 0.346 nan 8.280 nan 0.000 0.447 64 D N 3.897 124.051 120.400 -0.410 0.000 2.389 64 D HA 0.186 4.836 4.640 0.016 0.000 0.247 64 D C -0.140 175.803 176.300 -0.595 0.000 1.128 64 D CA 0.564 54.319 54.000 -0.408 0.000 0.884 64 D CB 1.230 41.883 40.800 -0.245 0.000 1.194 64 D HN 0.632 nan 8.370 nan 0.000 0.441 65 T N -1.109 113.227 114.554 -0.365 0.000 3.418 65 T HA 0.289 4.648 4.350 0.016 0.000 0.315 65 T C -2.676 171.952 174.700 -0.120 0.000 1.447 65 T CA -1.653 60.290 62.100 -0.261 0.000 1.641 65 T CB 1.275 69.991 68.868 -0.253 0.000 0.904 65 T HN 0.090 nan 8.240 nan 0.000 0.640 66 P HA 0.362 nan 4.420 nan 0.000 0.267 66 P C 1.082 178.371 177.300 -0.019 0.000 1.205 66 P CA 0.828 63.891 63.100 -0.062 0.000 0.765 66 P CB 0.801 32.463 31.700 -0.065 0.000 0.828 67 G N 1.621 110.417 108.800 -0.008 0.000 2.195 67 G HA2 -0.213 3.757 3.960 0.016 0.000 0.224 67 G HA3 -0.213 3.757 3.960 0.016 0.000 0.224 67 G C 0.094 175.000 174.900 0.009 0.000 0.990 67 G CA 0.053 45.152 45.100 -0.002 0.000 0.639 67 G HN 0.790 nan 8.290 nan 0.000 0.514 68 H N 2.329 121.375 119.070 -0.039 0.000 2.646 68 H HA 0.461 5.026 4.556 0.015 0.000 0.325 68 H C -0.250 175.061 175.328 -0.028 0.000 1.075 68 H CA -0.485 55.548 56.048 -0.025 0.000 1.421 68 H CB 1.501 31.243 29.762 -0.033 0.000 1.461 68 H HN 0.059 nan 8.280 nan 0.000 0.525 69 P HA -0.110 nan 4.420 nan 0.000 0.221 69 P C 0.739 178.005 177.300 -0.057 0.000 1.150 69 P CA 1.346 64.326 63.100 -0.199 0.000 0.800 69 P CB 0.260 31.819 31.700 -0.235 0.000 0.787 70 A N 0.101 122.976 122.820 0.091 0.000 1.930 70 A HA 0.148 4.477 4.320 0.016 0.000 0.215 70 A C 1.157 178.811 177.584 0.116 0.000 1.176 70 A CA 1.465 53.604 52.037 0.170 0.000 0.632 70 A CB -0.498 18.665 19.000 0.271 0.000 0.819 70 A HN 0.478 nan 8.150 nan 0.000 0.445 71 S N -2.609 113.180 115.700 0.149 0.000 2.633 71 S HA 0.332 4.811 4.470 0.016 0.000 0.271 71 S C -0.715 173.881 174.600 -0.007 0.000 1.112 71 S CA -0.434 57.776 58.200 0.016 0.000 0.828 71 S CB 0.397 63.576 63.200 -0.036 0.000 1.086 71 S HN 0.181 nan 8.310 nan 0.000 0.461 72 E N 0.111 120.264 120.200 -0.079 0.000 2.465 72 E HA 0.282 4.642 4.350 0.016 0.000 0.195 72 E C -0.270 176.223 176.600 -0.179 0.000 1.028 72 E CA -0.015 56.321 56.400 -0.105 0.000 0.899 72 E CB 0.418 30.057 29.700 -0.101 0.000 1.032 72 E HN 0.464 nan 8.360 nan 0.000 0.468 73 K N 0.947 121.226 120.400 -0.202 0.000 2.527 73 K HA 0.277 4.606 4.320 0.016 0.000 0.260 73 K C -1.452 175.078 176.600 -0.117 0.000 0.937 73 K CA -0.738 55.426 56.287 -0.205 0.000 0.826 73 K CB 1.450 33.724 32.500 -0.377 0.000 1.359 73 K HN -0.245 nan 8.250 nan 0.000 0.434 74 K N 0.911 121.293 120.400 -0.030 0.000 2.508 74 K HA 0.471 4.800 4.320 0.016 0.000 0.260 74 K C -1.366 175.278 176.600 0.073 0.000 0.949 74 K CA -0.883 55.303 56.287 -0.167 0.000 0.834 74 K CB 2.064 33.911 32.500 -1.089 0.000 1.365 74 K HN 0.668 nan 8.250 nan 0.000 0.437 75 A N 1.544 124.321 122.820 -0.071 0.000 2.376 75 A HA 0.196 4.526 4.320 0.016 0.000 0.298 75 A C -0.444 177.245 177.584 0.176 0.000 1.271 75 A CA -0.071 51.858 52.037 -0.180 0.000 0.926 75 A CB -0.489 18.207 19.000 -0.506 0.000 1.141 75 A HN 0.619 nan 8.150 nan 0.000 0.539 76 D N 3.473 124.036 120.400 0.270 0.000 2.232 76 D HA 0.384 5.033 4.640 0.016 0.000 0.242 76 D C -2.031 174.408 176.300 0.232 0.000 1.093 76 D CA -1.722 52.505 54.000 0.379 0.000 0.845 76 D CB 1.381 42.415 40.800 0.391 0.000 1.124 76 D HN 0.272 nan 8.370 nan 0.000 0.467 77 P HA -0.033 nan 4.420 nan 0.000 0.232 77 P C 1.041 178.218 177.300 -0.205 0.000 1.738 77 P CA -0.069 62.897 63.100 -0.225 0.000 0.948 77 P CB 0.403 31.940 31.700 -0.272 0.000 1.943 78 V N 1.354 121.247 119.914 -0.035 0.000 2.380 78 V HA -0.182 3.948 4.120 0.016 0.000 0.251 78 V C 1.089 177.175 176.094 -0.014 0.000 1.063 78 V CA 1.911 64.242 62.300 0.051 0.000 1.055 78 V CB -0.516 31.330 31.823 0.038 0.000 0.657 78 V HN 0.278 nan 8.190 nan 0.000 0.455 79 N N 0.294 118.928 118.700 -0.110 0.000 2.538 79 N HA 0.102 4.851 4.740 0.016 0.000 0.291 79 N C 1.226 176.626 175.510 -0.182 0.000 1.323 79 N CA 0.540 53.516 53.050 -0.123 0.000 0.934 79 N CB 0.501 38.912 38.487 -0.127 0.000 1.255 79 N HN 0.798 nan 8.380 nan 0.000 0.509 80 E N 0.091 120.188 120.200 -0.171 0.000 2.171 80 E HA -0.254 4.105 4.350 0.016 0.000 0.197 80 E C 0.924 177.437 176.600 -0.145 0.000 0.997 80 E CA 1.249 57.537 56.400 -0.187 0.000 0.810 80 E CB -0.108 29.521 29.700 -0.117 0.000 0.738 80 E HN 0.356 nan 8.360 nan 0.000 0.467 81 Q N -0.074 119.670 119.800 -0.094 0.000 2.488 81 Q HA 0.078 4.428 4.340 0.016 0.000 0.211 81 Q C 1.801 177.730 176.000 -0.119 0.000 0.967 81 Q CA 0.714 56.473 55.803 -0.073 0.000 0.926 81 Q CB 0.195 28.915 28.738 -0.030 0.000 0.992 81 Q HN 0.485 nan 8.270 nan 0.000 0.506 82 A N 0.122 122.846 122.820 -0.161 0.000 2.178 82 A HA -0.013 4.317 4.320 0.016 0.000 0.211 82 A C 0.923 178.347 177.584 -0.267 0.000 1.157 82 A CA -0.271 51.662 52.037 -0.172 0.000 0.780 82 A CB -0.216 18.695 19.000 -0.149 0.000 0.828 82 A HN 0.447 nan 8.150 nan 0.000 0.476 83 C N 1.611 120.689 119.300 -0.370 0.000 2.523 83 C HA 0.183 4.653 4.460 0.016 0.000 0.406 83 C C 1.577 176.041 174.990 -0.876 0.000 1.449 83 C CA 0.471 59.143 59.018 -0.575 0.000 1.588 83 C CB -1.431 25.933 27.740 -0.628 0.000 2.514 83 C HN 0.613 nan 8.230 nan 0.000 0.606 84 I N 3.263 123.462 120.570 -0.619 0.000 3.914 84 I HA 0.372 4.551 4.170 0.016 0.000 0.333 84 I C -0.083 175.867 176.117 -0.279 0.000 1.449 84 I CA -0.405 60.630 61.300 -0.441 0.000 1.135 84 I CB -0.580 37.324 38.000 -0.160 0.000 1.073 84 I HN 0.610 nan 8.210 nan 0.000 0.401 85 F N -0.580 119.364 119.950 -0.010 0.000 2.891 85 F HA -0.251 4.286 4.527 0.016 0.000 0.272 85 F C 1.497 177.301 175.800 0.006 0.000 1.004 85 F CA 0.048 58.047 58.000 -0.001 0.000 0.938 85 F CB -2.652 36.346 39.000 -0.003 0.000 0.939 85 F HN 0.320 nan 8.300 nan 0.000 0.833 86 C N 0.272 119.610 119.300 0.065 0.000 2.464 86 C HA -0.057 4.413 4.460 0.016 0.000 0.278 86 C C 2.080 177.114 174.990 0.072 0.000 1.375 86 C CA 0.819 59.871 59.018 0.056 0.000 1.761 86 C CB -0.518 27.235 27.740 0.022 0.000 1.944 86 C HN 0.822 nan 8.230 nan 0.000 0.509 87 M N -0.937 118.717 119.600 0.091 0.000 2.908 87 M HA -0.269 4.220 4.480 0.016 0.000 0.191 87 M C 1.148 177.487 176.300 0.065 0.000 0.619 87 M CA 1.211 56.563 55.300 0.088 0.000 0.709 87 M CB -2.512 30.135 32.600 0.079 0.000 2.554 87 M HN 0.452 nan 8.290 nan 0.000 0.356 88 A N 0.063 122.918 122.820 0.058 0.000 1.855 88 A HA -0.141 4.188 4.320 0.016 0.000 0.215 88 A C 2.284 179.892 177.584 0.039 0.000 1.191 88 A CA 2.298 54.360 52.037 0.042 0.000 0.613 88 A CB -1.045 17.976 19.000 0.036 0.000 0.829 88 A HN 0.987 nan 8.150 nan 0.000 0.442 89 C N -1.282 118.056 119.300 0.064 0.000 2.413 89 C HA -0.063 4.407 4.460 0.016 0.000 0.276 89 C C 2.353 177.358 174.990 0.026 0.000 1.248 89 C CA 0.845 59.886 59.018 0.037 0.000 1.742 89 C CB -1.765 26.060 27.740 0.141 0.000 2.017 89 C HN 0.315 nan 8.230 nan 0.000 0.481 90 V N 2.618 122.569 119.914 0.062 0.000 2.392 90 V HA -0.229 3.901 4.120 0.016 0.000 0.249 90 V C 2.576 178.688 176.094 0.030 0.000 1.059 90 V CA 2.519 64.851 62.300 0.053 0.000 1.051 90 V CB -0.799 31.065 31.823 0.070 0.000 0.658 90 V HN 0.632 nan 8.190 nan 0.000 0.455 91 N N 0.177 118.892 118.700 0.026 0.000 2.395 91 N HA -0.044 4.705 4.740 0.016 0.000 0.175 91 N C 1.787 177.300 175.510 0.006 0.000 1.029 91 N CA 1.508 54.568 53.050 0.017 0.000 0.897 91 N CB 0.428 38.927 38.487 0.020 0.000 0.991 91 N HN 0.584 nan 8.380 nan 0.000 0.441 92 V N -0.997 118.916 119.914 -0.003 0.000 2.951 92 V HA 0.134 4.264 4.120 0.016 0.000 0.255 92 V C 1.362 177.441 176.094 -0.026 0.000 1.088 92 V CA -0.114 62.177 62.300 -0.015 0.000 1.109 92 V CB -1.003 30.806 31.823 -0.024 0.000 0.724 92 V HN 0.140 nan 8.190 nan 0.000 0.471 93 C N 4.878 124.159 119.300 -0.033 0.000 2.648 93 C HA 0.322 4.791 4.460 0.016 0.000 0.406 93 C C 0.394 175.375 174.990 -0.015 0.000 1.406 93 C CA -0.630 58.365 59.018 -0.038 0.000 1.610 93 C CB 0.376 28.091 27.740 -0.042 0.000 2.451 93 C HN 0.565 nan 8.230 nan 0.000 0.608 94 P HA -0.097 nan 4.420 nan 0.000 0.222 94 P C 0.865 178.166 177.300 0.003 0.000 1.147 94 P CA 1.755 64.854 63.100 -0.002 0.000 0.790 94 P CB -0.161 31.539 31.700 0.000 0.000 0.780 95 V N -5.194 114.722 119.914 0.003 0.000 3.483 95 V HA 0.674 4.803 4.120 0.016 0.000 0.301 95 V C 0.991 177.092 176.094 0.012 0.000 1.389 95 V CA -0.227 62.079 62.300 0.010 0.000 1.101 95 V CB -1.017 30.815 31.823 0.015 0.000 0.971 95 V HN 0.116 nan 8.190 nan 0.000 0.434 96 A N 0.596 123.421 122.820 0.008 0.000 2.560 96 A HA -0.119 4.211 4.320 0.016 0.000 0.299 96 A C 1.494 179.088 177.584 0.016 0.000 1.484 96 A CA 1.116 53.161 52.037 0.013 0.000 0.749 96 A CB -1.627 17.383 19.000 0.018 0.000 1.072 96 A HN 1.995 nan 8.150 nan 0.000 0.426 97 A N -0.745 122.081 122.820 0.010 0.000 2.238 97 A HA 0.540 4.870 4.320 0.016 0.000 0.210 97 A C 0.763 178.355 177.584 0.014 0.000 1.179 97 A CA 0.906 52.952 52.037 0.013 0.000 0.827 97 A CB 0.046 19.058 19.000 0.020 0.000 0.856 97 A HN 0.889 nan 8.150 nan 0.000 0.488 98 I N 0.081 120.666 120.570 0.025 0.000 2.441 98 I HA 0.329 4.509 4.170 0.016 0.000 0.295 98 I C -1.028 175.135 176.117 0.077 0.000 0.994 98 I CA -0.626 60.709 61.300 0.058 0.000 1.144 98 I CB 1.853 39.900 38.000 0.078 0.000 1.314 98 I HN 0.081 nan 8.210 nan 0.000 0.445 99 D N 5.646 126.110 120.400 0.107 0.000 2.863 99 D HA 0.383 5.033 4.640 0.016 0.000 0.245 99 D C -1.598 174.799 176.300 0.162 0.000 1.211 99 D CA -0.273 53.812 54.000 0.142 0.000 0.888 99 D CB 2.781 43.706 40.800 0.208 0.000 1.483 99 D HN 0.143 nan 8.370 nan 0.000 0.533 100 V N 4.577 124.575 119.914 0.139 0.000 2.384 100 V HA 0.367 4.496 4.120 0.016 0.000 0.287 100 V C 0.091 176.259 176.094 0.123 0.000 1.020 100 V CA -0.655 61.741 62.300 0.160 0.000 0.850 100 V CB 1.706 33.647 31.823 0.197 0.000 0.987 100 V HN 0.414 nan 8.190 nan 0.000 0.436 101 K N 6.595 127.058 120.400 0.105 0.000 2.559 101 K HA 0.483 4.813 4.320 0.016 0.000 0.249 101 K C -2.895 173.700 176.600 -0.008 0.000 0.958 101 K CA -1.879 54.415 56.287 0.011 0.000 0.901 101 K CB 2.271 34.750 32.500 -0.035 0.000 1.124 101 K HN 0.348 nan 8.250 nan 0.000 0.437 102 P HA 0.057 nan 4.420 nan 0.000 0.265 102 P C -2.291 174.897 177.300 -0.187 0.000 1.193 102 P CA -0.685 62.130 63.100 -0.476 0.000 0.765 102 P CB 0.214 31.362 31.700 -0.921 0.000 0.823 103 P HA 0.000 nan 4.420 nan 0.000 0.216 103 P CA 0.000 63.085 63.100 -0.024 0.000 0.800 103 P CB 0.000 31.722 31.700 0.036 0.000 0.726