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 1ul3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKVEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFXXXX XXXXXXXXXX DATA SEQUENCE XXXXFLQKLK IEIVVDEGQV DMVVDKLVSA ARTGEIGDGK IFISPVDSVV DATA SEQUENCE RIRTGEKDTE AI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 2.613 123.020 120.400 0.012 0.000 2.371 2 K HA 0.539 4.859 4.320 -0.000 0.000 0.251 2 K C -1.131 175.481 176.600 0.020 0.000 0.934 2 K CA -0.883 55.414 56.287 0.017 0.000 0.798 2 K CB 2.315 34.826 32.500 0.019 0.000 1.204 2 K HN 0.505 nan 8.250 nan 0.000 0.427 3 K N 1.526 121.941 120.400 0.026 0.000 2.276 3 K HA 0.262 4.582 4.320 -0.000 0.000 0.285 3 K C -0.988 175.638 176.600 0.044 0.000 1.062 3 K CA -0.362 55.943 56.287 0.031 0.000 0.918 3 K CB 0.675 33.194 32.500 0.032 0.000 1.055 3 K HN 0.287 nan 8.250 nan 0.000 0.477 4 V N 6.149 126.085 119.914 0.037 0.000 2.334 4 V HA 0.286 4.406 4.120 -0.000 0.000 0.281 4 V C -0.592 175.528 176.094 0.043 0.000 1.016 4 V CA -0.693 61.629 62.300 0.038 0.000 0.832 4 V CB 0.915 32.748 31.823 0.016 0.000 0.999 4 V HN 0.879 nan 8.190 nan 0.000 0.439 5 E N 4.376 124.621 120.200 0.075 0.000 2.155 5 E HA 0.802 5.152 4.350 -0.000 0.000 0.264 5 E C -0.711 175.916 176.600 0.045 0.000 0.886 5 E CA -0.784 55.667 56.400 0.087 0.000 0.752 5 E CB 2.229 32.019 29.700 0.149 0.000 1.133 5 E HN 0.594 nan 8.360 nan 0.000 0.414 6 A N 5.008 127.827 122.820 -0.001 0.000 2.318 6 A HA 0.521 4.841 4.320 -0.000 0.000 0.324 6 A C -0.526 177.036 177.584 -0.036 0.000 1.170 6 A CA -0.903 51.097 52.037 -0.062 0.000 0.810 6 A CB 0.699 19.659 19.000 -0.067 0.000 1.198 6 A HN 0.640 nan 8.150 nan 0.000 0.484 7 I N 4.694 125.227 120.570 -0.062 0.000 2.306 7 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 7 I C 0.110 176.188 176.117 -0.066 0.000 1.036 7 I CA 0.015 61.301 61.300 -0.023 0.000 1.221 7 I CB -0.012 38.006 38.000 0.030 0.000 1.385 7 I HN 0.676 nan 8.210 nan 0.000 0.472 8 I N 3.489 124.014 120.570 -0.075 0.000 3.067 8 I HA 0.631 4.801 4.170 -0.000 0.000 0.312 8 I C 0.041 176.054 176.117 -0.173 0.000 1.073 8 I CA -1.313 59.914 61.300 -0.121 0.000 1.016 8 I CB 1.721 39.650 38.000 -0.119 0.000 1.227 8 I HN 0.328 nan 8.210 nan 0.000 0.456 9 R N 2.272 122.596 120.500 -0.293 0.000 2.537 9 R HA 0.206 4.546 4.340 -0.000 0.000 0.280 9 R C -1.832 174.182 176.300 -0.478 0.000 1.058 9 R CA -1.104 54.700 56.100 -0.493 0.000 1.057 9 R CB 0.223 29.958 30.300 -0.942 0.000 0.973 9 R HN 0.470 nan 8.270 nan 0.000 0.438 10 P HA -0.198 nan 4.420 nan 0.000 0.217 10 P C 0.609 177.860 177.300 -0.081 0.000 1.148 10 P CA 1.337 64.351 63.100 -0.143 0.000 0.828 10 P CB 0.010 31.688 31.700 -0.036 0.000 0.783 11 F N -2.040 117.911 119.950 0.001 0.000 2.802 11 F HA 0.176 4.703 4.527 -0.000 0.000 0.300 11 F C 1.311 177.110 175.800 -0.002 0.000 1.168 11 F CA 0.452 58.452 58.000 -0.001 0.000 1.433 11 F CB -0.960 38.039 39.000 -0.003 0.000 1.115 11 F HN -0.257 nan 8.300 nan 0.000 0.582 12 K N 1.025 121.387 120.400 -0.064 0.000 2.404 12 K HA 0.189 4.509 4.320 -0.000 0.000 0.194 12 K C 1.977 178.574 176.600 -0.004 0.000 1.023 12 K CA 0.012 56.294 56.287 -0.008 0.000 1.094 12 K CB -0.216 32.216 32.500 -0.113 0.000 0.841 12 K HN 0.449 nan 8.250 nan 0.000 0.523 13 L N 2.027 123.248 121.223 -0.004 0.000 1.971 13 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 13 L C 1.712 178.591 176.870 0.015 0.000 1.072 13 L CA 2.362 57.203 54.840 0.001 0.000 0.758 13 L CB -0.393 41.670 42.059 0.007 0.000 0.889 13 L HN 0.234 nan 8.230 nan 0.000 0.433 14 D N -0.901 119.518 120.400 0.031 0.000 2.104 14 D HA -0.319 4.321 4.640 -0.000 0.000 0.194 14 D C 1.911 178.226 176.300 0.025 0.000 0.994 14 D CA 1.650 55.667 54.000 0.029 0.000 0.830 14 D CB -0.533 40.288 40.800 0.036 0.000 0.959 14 D HN 0.465 nan 8.370 nan 0.000 0.452 15 E N 0.102 120.321 120.200 0.033 0.000 2.106 15 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 15 E C 2.047 178.656 176.600 0.014 0.000 0.984 15 E CA 0.685 57.101 56.400 0.027 0.000 0.806 15 E CB 0.136 29.860 29.700 0.040 0.000 0.750 15 E HN 0.153 nan 8.360 nan 0.000 0.458 16 V N 1.268 121.187 119.914 0.008 0.000 2.379 16 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 16 V C 2.444 178.538 176.094 0.000 0.000 1.044 16 V CA 1.884 64.183 62.300 -0.002 0.000 1.036 16 V CB -0.426 31.389 31.823 -0.013 0.000 0.664 16 V HN 0.255 nan 8.190 nan 0.000 0.453 17 K N -0.061 120.341 120.400 0.004 0.000 2.063 17 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 17 K C 2.116 178.720 176.600 0.005 0.000 1.048 17 K CA 1.642 57.932 56.287 0.005 0.000 0.928 17 K CB -0.120 32.385 32.500 0.008 0.000 0.713 17 K HN 0.285 nan 8.250 nan 0.000 0.442 18 I N 1.366 121.940 120.570 0.008 0.000 2.179 18 I HA -0.210 3.959 4.170 -0.000 0.000 0.242 18 I C 2.586 178.706 176.117 0.005 0.000 1.088 18 I CA 1.435 62.739 61.300 0.007 0.000 1.357 18 I CB -1.569 36.436 38.000 0.009 0.000 1.051 18 I HN 0.226 nan 8.210 nan 0.000 0.409 19 A N 0.836 123.658 122.820 0.004 0.000 1.883 19 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 19 A C 2.243 179.827 177.584 0.001 0.000 1.186 19 A CA 1.469 53.508 52.037 0.002 0.000 0.624 19 A CB -0.814 18.186 19.000 0.000 0.000 0.822 19 A HN 0.299 nan 8.150 nan 0.000 0.444 20 L N -0.441 120.782 121.223 0.000 0.000 2.046 20 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 20 L C 2.655 179.526 176.870 0.001 0.000 1.077 20 L CA 1.446 56.286 54.840 0.000 0.000 0.747 20 L CB -0.986 41.073 42.059 -0.000 0.000 0.896 20 L HN 0.218 nan 8.230 nan 0.000 0.432 21 V N -0.031 119.885 119.914 0.002 0.000 2.295 21 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 21 V C 2.229 178.324 176.094 0.003 0.000 1.049 21 V CA 1.690 63.992 62.300 0.003 0.000 1.024 21 V CB -0.681 31.144 31.823 0.004 0.000 0.648 21 V HN 0.468 nan 8.190 nan 0.000 0.447 22 N N 0.631 119.333 118.700 0.003 0.000 2.289 22 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 22 N C 1.525 177.036 175.510 0.002 0.000 1.016 22 N CA 1.436 54.487 53.050 0.002 0.000 0.872 22 N CB -0.395 38.093 38.487 0.002 0.000 0.973 22 N HN 0.526 nan 8.380 nan 0.000 0.433 23 A N -0.468 122.353 122.820 0.001 0.000 2.251 23 A HA 0.439 4.759 4.320 -0.000 0.000 0.209 23 A C 1.511 179.095 177.584 0.001 0.000 1.187 23 A CA 0.700 52.737 52.037 0.001 0.000 0.823 23 A CB -0.353 18.646 19.000 -0.000 0.000 0.846 23 A HN 0.297 nan 8.150 nan 0.000 0.486 24 G N -1.302 107.499 108.800 0.002 0.000 2.157 24 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 24 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 24 G C -0.077 174.824 174.900 0.002 0.000 0.979 24 G CA 0.208 45.309 45.100 0.002 0.000 0.650 24 G HN 0.332 nan 8.290 nan 0.000 0.529 25 I N 0.866 121.438 120.570 0.002 0.000 2.416 25 I HA 0.497 4.667 4.170 -0.000 0.000 0.288 25 I C 0.506 176.624 176.117 0.003 0.000 1.051 25 I CA -0.961 60.341 61.300 0.002 0.000 1.375 25 I CB 1.640 39.641 38.000 0.002 0.000 1.407 25 I HN 0.093 nan 8.210 nan 0.000 0.516 26 V N 7.334 127.249 119.914 0.003 0.000 2.326 26 V HA 0.892 5.012 4.120 -0.000 0.000 0.281 26 V C -0.062 176.034 176.094 0.004 0.000 1.015 26 V CA 0.284 62.586 62.300 0.003 0.000 0.823 26 V CB 0.383 32.208 31.823 0.003 0.000 1.009 26 V HN 1.032 nan 8.190 nan 0.000 0.436 27 G N 6.801 115.603 108.800 0.004 0.000 3.233 27 G HA2 0.161 4.121 3.960 -0.000 0.000 0.686 27 G HA3 0.161 4.121 3.960 -0.000 0.000 0.686 27 G C -1.169 173.734 174.900 0.005 0.000 1.153 27 G CA -0.214 44.889 45.100 0.005 0.000 0.853 27 G HN 1.959 nan 8.290 nan 0.000 0.582 28 M N 0.166 119.769 119.600 0.005 0.000 2.569 28 M HA 0.863 5.343 4.480 -0.000 0.000 0.279 28 M C -0.730 175.574 176.300 0.006 0.000 1.253 28 M CA -0.939 54.364 55.300 0.006 0.000 0.867 28 M CB 2.225 34.827 32.600 0.004 0.000 1.727 28 M HN 0.444 nan 8.290 nan 0.000 0.467 29 T N 1.860 116.419 114.554 0.008 0.000 2.807 29 T HA 0.686 5.036 4.350 -0.000 0.000 0.279 29 T C -0.880 173.825 174.700 0.009 0.000 0.993 29 T CA -0.569 61.535 62.100 0.008 0.000 0.970 29 T CB 1.759 70.633 68.868 0.009 0.000 0.950 29 T HN 0.521 nan 8.240 nan 0.000 0.441 30 V N 3.485 123.404 119.914 0.008 0.000 2.495 30 V HA 0.767 4.887 4.120 -0.000 0.000 0.298 30 V C -0.111 175.987 176.094 0.008 0.000 1.031 30 V CA -0.820 61.484 62.300 0.007 0.000 0.871 30 V CB 1.780 33.605 31.823 0.005 0.000 0.988 30 V HN 1.065 nan 8.190 nan 0.000 0.432 31 S N 2.562 118.267 115.700 0.009 0.000 2.548 31 S HA 0.663 5.132 4.470 -0.000 0.000 0.286 31 S C -0.948 173.658 174.600 0.009 0.000 1.098 31 S CA -1.034 57.171 58.200 0.010 0.000 0.930 31 S CB 2.016 65.222 63.200 0.011 0.000 1.070 31 S HN 0.675 nan 8.310 nan 0.000 0.480 32 E N 1.112 121.318 120.200 0.009 0.000 2.229 32 E HA 0.533 4.883 4.350 -0.000 0.000 0.283 32 E C -0.186 176.420 176.600 0.010 0.000 1.030 32 E CA -0.810 55.595 56.400 0.009 0.000 0.836 32 E CB 1.506 31.212 29.700 0.011 0.000 1.068 32 E HN 0.638 nan 8.360 nan 0.000 0.401 33 V N 0.307 120.228 119.914 0.013 0.000 3.130 33 V HA 0.596 4.716 4.120 -0.000 0.000 0.310 33 V C -0.735 175.368 176.094 0.014 0.000 1.158 33 V CA -1.266 61.044 62.300 0.017 0.000 1.029 33 V CB 2.137 33.980 31.823 0.035 0.000 1.057 33 V HN 0.574 nan 8.190 nan 0.000 0.436 34 R N 1.325 121.830 120.500 0.008 0.000 2.265 34 R HA 0.652 4.992 4.340 -0.000 0.000 0.328 34 R C 0.104 176.441 176.300 0.061 0.000 0.969 34 R CA -0.148 55.928 56.100 -0.041 0.000 0.832 34 R CB 1.867 31.997 30.300 -0.284 0.000 1.139 34 R HN 1.139 nan 8.270 nan 0.000 0.457 35 G N 3.529 112.359 108.800 0.049 0.000 2.329 35 G HA2 0.379 4.339 3.960 -0.000 0.000 0.309 35 G HA3 0.379 4.339 3.960 -0.000 0.000 0.309 35 G C -0.569 174.385 174.900 0.090 0.000 1.110 35 G CA -0.268 44.902 45.100 0.117 0.000 0.923 35 G HN 0.321 nan 8.290 nan 0.000 0.430 56 L N 1.849 123.089 121.223 0.029 0.000 2.472 56 L HA 0.390 4.730 4.340 -0.000 0.000 0.260 56 L C -1.121 175.825 176.870 0.127 0.000 0.963 56 L CA -1.108 53.738 54.840 0.011 0.000 0.829 56 L CB 2.289 44.327 42.059 -0.035 0.000 1.348 56 L HN 0.580 nan 8.230 nan 0.000 0.408 57 Q N 3.212 123.078 119.800 0.110 0.000 2.311 57 Q HA 0.316 4.656 4.340 -0.000 0.000 0.272 57 Q C -0.721 175.290 176.000 0.017 0.000 1.012 57 Q CA 0.254 56.107 55.803 0.084 0.000 0.891 57 Q CB 1.361 30.145 28.738 0.077 0.000 1.201 57 Q HN 0.313 nan 8.270 nan 0.000 0.391 58 K N 1.956 122.360 120.400 0.007 0.000 2.433 58 K HA 0.609 4.929 4.320 -0.000 0.000 0.252 58 K C -0.612 175.977 176.600 -0.018 0.000 1.015 58 K CA -0.874 55.398 56.287 -0.025 0.000 0.860 58 K CB 1.733 34.228 32.500 -0.007 0.000 1.359 58 K HN 0.435 nan 8.250 nan 0.000 0.452 59 L N 1.328 122.531 121.223 -0.034 0.000 2.386 59 L HA 0.457 4.797 4.340 -0.000 0.000 0.271 59 L C -0.288 176.576 176.870 -0.011 0.000 0.993 59 L CA -0.855 53.973 54.840 -0.020 0.000 0.819 59 L CB 2.166 44.207 42.059 -0.030 0.000 1.294 59 L HN 0.424 nan 8.230 nan 0.000 0.414 60 K N 4.214 124.619 120.400 0.007 0.000 2.240 60 K HA 0.571 4.891 4.320 -0.000 0.000 0.271 60 K C -1.114 175.495 176.600 0.014 0.000 1.018 60 K CA -0.397 55.903 56.287 0.021 0.000 0.874 60 K CB 0.982 33.506 32.500 0.039 0.000 1.098 60 K HN 0.525 nan 8.250 nan 0.000 0.458 61 I N 4.180 124.756 120.570 0.010 0.000 2.354 61 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 61 I C -0.386 175.741 176.117 0.017 0.000 0.989 61 I CA -0.665 60.639 61.300 0.007 0.000 1.188 61 I CB 1.753 39.749 38.000 -0.006 0.000 1.342 61 I HN 0.625 nan 8.210 nan 0.000 0.457 62 E N 7.617 127.827 120.200 0.018 0.000 2.187 62 E HA 0.662 5.012 4.350 -0.000 0.000 0.268 62 E C -0.971 175.639 176.600 0.016 0.000 0.896 62 E CA -0.621 55.792 56.400 0.022 0.000 0.766 62 E CB 2.847 32.561 29.700 0.024 0.000 1.142 62 E HN 0.515 nan 8.360 nan 0.000 0.408 63 I N -1.550 119.030 120.570 0.016 0.000 2.994 63 I HA 0.689 4.859 4.170 -0.000 0.000 0.306 63 I C -1.196 174.929 176.117 0.014 0.000 1.195 63 I CA -1.239 60.068 61.300 0.012 0.000 1.001 63 I CB 2.008 40.013 38.000 0.008 0.000 1.244 63 I HN 0.181 nan 8.210 nan 0.000 0.437 64 V N 4.101 124.022 119.914 0.011 0.000 2.588 64 V HA 0.739 4.859 4.120 -0.000 0.000 0.304 64 V C -0.168 175.931 176.094 0.009 0.000 1.042 64 V CA -0.442 61.865 62.300 0.011 0.000 0.877 64 V CB 1.876 33.705 31.823 0.010 0.000 0.996 64 V HN 0.738 nan 8.190 nan 0.000 0.425 65 V N 0.504 120.423 119.914 0.009 0.000 3.159 65 V HA 0.717 4.837 4.120 -0.000 0.000 0.308 65 V C -0.756 175.343 176.094 0.007 0.000 1.190 65 V CA -0.939 61.365 62.300 0.007 0.000 1.037 65 V CB 2.243 34.069 31.823 0.006 0.000 1.060 65 V HN 0.621 nan 8.190 nan 0.000 0.437 66 D N 0.816 121.219 120.400 0.006 0.000 2.362 66 D HA 0.237 4.876 4.640 -0.000 0.000 0.242 66 D C 0.986 177.289 176.300 0.006 0.000 1.132 66 D CA 0.198 54.201 54.000 0.005 0.000 0.907 66 D CB 1.788 42.590 40.800 0.004 0.000 1.195 66 D HN 0.818 nan 8.370 nan 0.000 0.429 67 E N 0.793 120.997 120.200 0.006 0.000 2.114 67 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 67 E C 1.941 178.544 176.600 0.005 0.000 1.008 67 E CA 1.488 57.892 56.400 0.006 0.000 0.810 67 E CB -0.228 29.476 29.700 0.006 0.000 0.739 67 E HN 0.639 nan 8.360 nan 0.000 0.456 68 G N -0.394 108.408 108.800 0.004 0.000 2.625 68 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.214 68 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.214 68 G C 1.130 176.031 174.900 0.003 0.000 1.132 68 G CA 0.400 45.502 45.100 0.003 0.000 0.782 68 G HN 0.236 nan 8.290 nan 0.000 0.538 69 Q N -0.721 119.081 119.800 0.003 0.000 2.378 69 Q HA 0.160 4.499 4.340 -0.000 0.000 0.229 69 Q C 2.505 178.506 176.000 0.002 0.000 0.882 69 Q CA -0.135 55.669 55.803 0.002 0.000 0.936 69 Q CB 0.415 29.154 28.738 0.003 0.000 1.092 69 Q HN 0.307 nan 8.270 nan 0.000 0.535 70 V N 2.174 122.090 119.914 0.003 0.000 2.231 70 V HA -0.353 3.767 4.120 -0.000 0.000 0.250 70 V C 1.649 177.743 176.094 -0.000 0.000 1.058 70 V CA 2.377 64.678 62.300 0.003 0.000 1.022 70 V CB -0.512 31.315 31.823 0.006 0.000 0.640 70 V HN 0.360 nan 8.190 nan 0.000 0.445 71 D N -0.712 119.688 120.400 0.000 0.000 2.104 71 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 71 D C 2.092 178.390 176.300 -0.004 0.000 0.994 71 D CA 1.652 55.651 54.000 -0.002 0.000 0.830 71 D CB -0.402 40.398 40.800 -0.001 0.000 0.959 71 D HN 0.327 nan 8.370 nan 0.000 0.452 72 M N 0.885 120.484 119.600 -0.002 0.000 2.117 72 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 72 M C 2.019 178.316 176.300 -0.004 0.000 1.065 72 M CA 1.106 56.405 55.300 -0.003 0.000 1.114 72 M CB -0.324 32.275 32.600 -0.001 0.000 1.361 72 M HN -0.135 nan 8.290 nan 0.000 0.408 73 V N -0.012 119.900 119.914 -0.004 0.000 2.358 73 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 73 V C 2.600 178.687 176.094 -0.010 0.000 1.047 73 V CA 1.459 63.756 62.300 -0.005 0.000 1.035 73 V CB -0.799 31.022 31.823 -0.003 0.000 0.658 73 V HN 0.325 nan 8.190 nan 0.000 0.452 74 V N 0.240 120.147 119.914 -0.012 0.000 2.343 74 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 74 V C 2.301 178.383 176.094 -0.021 0.000 1.051 74 V CA 2.203 64.491 62.300 -0.020 0.000 1.036 74 V CB -0.694 31.117 31.823 -0.020 0.000 0.654 74 V HN 0.554 nan 8.190 nan 0.000 0.451 75 D N 0.492 120.883 120.400 -0.015 0.000 2.117 75 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 75 D C 2.380 178.673 176.300 -0.012 0.000 0.987 75 D CA 2.024 56.016 54.000 -0.013 0.000 0.829 75 D CB -0.215 40.580 40.800 -0.009 0.000 0.961 75 D HN 0.538 nan 8.370 nan 0.000 0.460 76 K N 0.603 120.997 120.400 -0.010 0.000 2.097 76 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 76 K C 2.056 178.649 176.600 -0.011 0.000 1.050 76 K CA 0.703 56.985 56.287 -0.008 0.000 0.938 76 K CB -0.975 31.522 32.500 -0.005 0.000 0.718 76 K HN 0.035 nan 8.250 nan 0.000 0.442 77 L N 0.561 121.773 121.223 -0.017 0.000 2.056 77 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 77 L C 2.541 179.393 176.870 -0.029 0.000 1.078 77 L CA 1.240 56.065 54.840 -0.024 0.000 0.749 77 L CB -0.258 41.782 42.059 -0.031 0.000 0.901 77 L HN 0.217 nan 8.230 nan 0.000 0.433 78 V N -1.353 118.543 119.914 -0.030 0.000 2.295 78 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 78 V C 2.514 178.596 176.094 -0.020 0.000 1.049 78 V CA 1.842 64.123 62.300 -0.032 0.000 1.024 78 V CB -0.639 31.166 31.823 -0.031 0.000 0.648 78 V HN 0.441 nan 8.190 nan 0.000 0.447 79 S N 0.210 115.902 115.700 -0.013 0.000 2.383 79 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 79 S C 2.140 176.740 174.600 -0.000 0.000 1.030 79 S CA 1.533 59.730 58.200 -0.005 0.000 1.002 79 S CB -0.455 62.743 63.200 -0.003 0.000 0.829 79 S HN 0.663 nan 8.310 nan 0.000 0.467 80 A N 1.020 123.838 122.820 -0.003 0.000 1.930 80 A HA 0.356 4.676 4.320 -0.000 0.000 0.215 80 A C 2.226 179.812 177.584 0.003 0.000 1.176 80 A CA 1.331 53.370 52.037 0.003 0.000 0.632 80 A CB -0.737 18.263 19.000 0.000 0.000 0.819 80 A HN 0.501 nan 8.150 nan 0.000 0.445 81 A N 0.202 123.013 122.820 -0.015 0.000 2.072 81 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 81 A C 1.418 178.988 177.584 -0.024 0.000 1.156 81 A CA 0.404 52.422 52.037 -0.032 0.000 0.701 81 A CB -0.320 18.645 19.000 -0.058 0.000 0.816 81 A HN 0.680 nan 8.150 nan 0.000 0.458 82 R N -0.024 120.471 120.500 -0.010 0.000 2.594 82 R HA 0.351 4.691 4.340 -0.000 0.000 0.272 82 R C 0.506 176.824 176.300 0.030 0.000 1.074 82 R CA 0.790 56.890 56.100 -0.000 0.000 1.105 82 R CB 0.199 30.497 30.300 -0.004 0.000 1.008 82 R HN 0.146 nan 8.270 nan 0.000 0.472 83 T N -2.232 112.344 114.554 0.037 0.000 2.966 83 T HA 0.277 4.627 4.350 -0.000 0.000 0.254 83 T C 1.291 176.014 174.700 0.039 0.000 0.961 83 T CA 0.293 62.431 62.100 0.063 0.000 0.915 83 T CB 0.451 69.387 68.868 0.112 0.000 1.186 83 T HN 0.913 nan 8.240 nan 0.000 0.505 84 G N 1.316 110.130 108.800 0.024 0.000 2.234 84 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.235 84 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.235 84 G C -0.121 174.789 174.900 0.016 0.000 0.997 84 G CA 0.208 45.318 45.100 0.016 0.000 0.623 84 G HN 0.868 nan 8.290 nan 0.000 0.514 85 E N 0.519 120.733 120.200 0.025 0.000 2.313 85 E HA 0.551 4.901 4.350 -0.000 0.000 0.272 85 E C 0.656 177.266 176.600 0.016 0.000 1.038 85 E CA -0.906 55.508 56.400 0.024 0.000 0.863 85 E CB 0.484 30.207 29.700 0.039 0.000 1.060 85 E HN 0.321 nan 8.360 nan 0.000 0.402 86 I N 3.021 123.599 120.570 0.013 0.000 2.752 86 I HA 0.044 4.214 4.170 -0.000 0.000 0.289 86 I C 1.223 177.344 176.117 0.008 0.000 1.197 86 I CA 1.537 62.843 61.300 0.009 0.000 1.432 86 I CB 0.402 38.408 38.000 0.010 0.000 1.359 86 I HN 0.937 nan 8.210 nan 0.000 0.571 87 G N 4.021 112.821 108.800 0.001 0.000 2.154 87 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.186 87 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.186 87 G C 0.467 175.352 174.900 -0.025 0.000 1.000 87 G CA -0.126 44.970 45.100 -0.005 0.000 0.664 87 G HN 0.633 nan 8.290 nan 0.000 0.513 88 D N 0.603 120.987 120.400 -0.028 0.000 2.264 88 D HA 0.362 5.002 4.640 -0.000 0.000 0.208 88 D C 1.843 178.100 176.300 -0.071 0.000 0.966 88 D CA 2.556 56.527 54.000 -0.049 0.000 0.864 88 D CB -0.005 40.774 40.800 -0.035 0.000 0.933 88 D HN 1.678 nan 8.370 nan 0.000 0.499 89 G N -0.554 108.211 108.800 -0.059 0.000 2.526 89 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.250 89 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.250 89 G C -0.789 174.040 174.900 -0.118 0.000 1.289 89 G CA -0.623 44.432 45.100 -0.074 0.000 0.947 89 G HN 0.184 nan 8.290 nan 0.000 0.517 90 K N -1.147 119.133 120.400 -0.200 0.000 2.533 90 K HA 0.721 5.041 4.320 -0.000 0.000 0.272 90 K C -0.928 175.352 176.600 -0.533 0.000 0.985 90 K CA -0.875 55.188 56.287 -0.373 0.000 0.876 90 K CB 2.335 34.540 32.500 -0.492 0.000 1.452 90 K HN 0.503 nan 8.250 nan 0.000 0.439 91 I N 1.928 122.150 120.570 -0.579 0.000 2.498 91 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 91 I C -1.229 174.556 176.117 -0.553 0.000 1.032 91 I CA -0.757 60.270 61.300 -0.455 0.000 1.073 91 I CB 1.054 38.930 38.000 -0.207 0.000 1.251 91 I HN 0.335 nan 8.210 nan 0.000 0.426 92 F N 6.146 126.094 119.950 -0.002 0.000 2.458 92 F HA 0.521 5.047 4.527 -0.000 0.000 0.336 92 F C -0.041 175.758 175.800 -0.001 0.000 1.114 92 F CA -0.844 57.155 58.000 -0.001 0.000 0.987 92 F CB 1.399 40.399 39.000 -0.000 0.000 1.130 92 F HN 0.087 nan 8.300 nan 0.000 0.458 93 I N 3.018 123.691 120.570 0.171 0.000 2.362 93 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 93 I C -0.146 176.023 176.117 0.087 0.000 0.994 93 I CA -0.419 60.938 61.300 0.095 0.000 1.158 93 I CB 1.127 39.160 38.000 0.056 0.000 1.315 93 I HN 0.645 nan 8.210 nan 0.000 0.451 94 S N 7.604 123.343 115.700 0.065 0.000 2.595 94 S HA 0.766 5.236 4.470 -0.000 0.000 0.281 94 S C -3.029 171.587 174.600 0.027 0.000 1.117 94 S CA -1.494 56.731 58.200 0.041 0.000 0.873 94 S CB 2.565 65.785 63.200 0.033 0.000 1.108 94 S HN 0.377 nan 8.310 nan 0.000 0.477 95 P HA 0.397 nan 4.420 nan 0.000 0.275 95 P C -1.058 176.248 177.300 0.010 0.000 1.228 95 P CA -0.376 62.732 63.100 0.012 0.000 0.786 95 P CB 0.867 32.572 31.700 0.008 0.000 0.927 96 V N 3.110 123.029 119.914 0.009 0.000 2.638 96 V HA 0.156 4.276 4.120 -0.000 0.000 0.306 96 V C 0.878 176.975 176.094 0.005 0.000 1.052 96 V CA -0.278 62.026 62.300 0.007 0.000 0.885 96 V CB 1.944 33.772 31.823 0.009 0.000 0.999 96 V HN 0.540 nan 8.190 nan 0.000 0.424 97 D N 1.696 122.098 120.400 0.003 0.000 2.149 97 D HA 0.074 4.714 4.640 -0.000 0.000 0.206 97 D C 0.387 176.689 176.300 0.003 0.000 0.967 97 D CA 1.042 55.043 54.000 0.002 0.000 0.848 97 D CB 0.672 41.473 40.800 0.001 0.000 0.998 97 D HN 0.544 nan 8.370 nan 0.000 0.474 98 S N -0.468 115.234 115.700 0.003 0.000 2.588 98 S HA 0.509 4.978 4.470 -0.000 0.000 0.275 98 S C -0.712 173.890 174.600 0.003 0.000 1.130 98 S CA -0.786 57.415 58.200 0.003 0.000 0.855 98 S CB 3.163 66.364 63.200 0.002 0.000 1.116 98 S HN -0.137 nan 8.310 nan 0.000 0.472 99 V N 2.063 121.979 119.914 0.003 0.000 2.483 99 V HA 0.537 4.657 4.120 -0.000 0.000 0.297 99 V C -0.888 175.207 176.094 0.003 0.000 1.027 99 V CA -0.582 61.720 62.300 0.003 0.000 0.855 99 V CB 1.699 33.524 31.823 0.004 0.000 0.995 99 V HN 0.701 nan 8.190 nan 0.000 0.424 100 V N 5.152 125.067 119.914 0.002 0.000 2.417 100 V HA 0.509 4.629 4.120 -0.000 0.000 0.291 100 V C 0.152 176.248 176.094 0.002 0.000 1.024 100 V CA -0.792 61.509 62.300 0.002 0.000 0.861 100 V CB 1.848 33.672 31.823 0.001 0.000 0.985 100 V HN 0.843 nan 8.190 nan 0.000 0.436 101 R N 3.733 124.234 120.500 0.002 0.000 2.196 101 R HA 0.441 4.781 4.340 -0.000 0.000 0.340 101 R C 0.845 177.146 176.300 0.002 0.000 1.043 101 R CA -0.321 55.780 56.100 0.002 0.000 0.883 101 R CB 0.582 30.883 30.300 0.002 0.000 1.078 101 R HN 0.756 nan 8.270 nan 0.000 0.462 102 I N 3.403 123.974 120.570 0.002 0.000 2.208 102 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 102 I C 2.518 178.636 176.117 0.002 0.000 1.097 102 I CA 1.305 62.606 61.300 0.002 0.000 1.363 102 I CB -0.269 37.732 38.000 0.002 0.000 1.051 102 I HN 0.690 nan 8.210 nan 0.000 0.413 103 R N 0.856 121.357 120.500 0.002 0.000 2.103 103 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 103 R C 2.169 178.470 176.300 0.001 0.000 1.142 103 R CA 2.332 58.433 56.100 0.002 0.000 0.960 103 R CB -0.259 30.043 30.300 0.002 0.000 0.858 103 R HN 0.521 nan 8.270 nan 0.000 0.439 104 T N -4.622 109.933 114.554 0.001 0.000 3.022 104 T HA 0.240 4.590 4.350 -0.000 0.000 0.250 104 T C 1.276 175.977 174.700 0.001 0.000 1.060 104 T CA 0.475 62.576 62.100 0.001 0.000 1.013 104 T CB 0.775 69.644 68.868 0.001 0.000 0.982 104 T HN 0.425 nan 8.240 nan 0.000 0.508 105 G N 1.559 110.360 108.800 0.001 0.000 2.162 105 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 105 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 105 G C -0.172 174.729 174.900 0.001 0.000 0.976 105 G CA 0.317 45.417 45.100 0.001 0.000 0.655 105 G HN 0.832 nan 8.290 nan 0.000 0.533 106 E N 0.547 120.748 120.200 0.001 0.000 2.257 106 E HA 0.397 4.747 4.350 -0.000 0.000 0.278 106 E C 0.272 176.873 176.600 0.001 0.000 1.049 106 E CA -0.413 55.988 56.400 0.001 0.000 0.876 106 E CB 0.278 29.979 29.700 0.002 0.000 1.035 106 E HN 0.329 nan 8.360 nan 0.000 0.419 107 K N 4.495 124.896 120.400 0.001 0.000 2.265 107 K HA 0.178 4.498 4.320 -0.000 0.000 0.267 107 K C -1.339 175.262 176.600 0.002 0.000 0.994 107 K CA -0.711 55.577 56.287 0.001 0.000 0.860 107 K CB 0.853 33.353 32.500 0.001 0.000 1.099 107 K HN 0.355 nan 8.250 nan 0.000 0.448 108 D N 3.235 123.636 120.400 0.002 0.000 2.392 108 D HA 0.228 4.868 4.640 -0.000 0.000 0.228 108 D C -0.958 175.343 176.300 0.002 0.000 1.074 108 D CA -0.109 53.892 54.000 0.002 0.000 0.838 108 D CB 1.929 42.730 40.800 0.003 0.000 1.067 108 D HN 0.385 nan 8.370 nan 0.000 0.511 109 T N 2.045 116.600 114.554 0.002 0.000 2.829 109 T HA 0.517 4.867 4.350 -0.000 0.000 0.280 109 T C -0.100 174.601 174.700 0.002 0.000 0.999 109 T CA -0.737 61.364 62.100 0.002 0.000 0.983 109 T CB 1.962 70.831 68.868 0.001 0.000 0.968 109 T HN 0.173 nan 8.240 nan 0.000 0.446 110 E N 0.764 120.966 120.200 0.003 0.000 2.340 110 E HA 0.622 4.972 4.350 -0.000 0.000 0.273 110 E C -0.699 175.902 176.600 0.003 0.000 0.891 110 E CA -1.025 55.377 56.400 0.003 0.000 0.757 110 E CB 2.221 31.923 29.700 0.003 0.000 1.231 110 E HN 0.746 nan 8.360 nan 0.000 0.439 111 A N 2.941 125.763 122.820 0.002 0.000 2.483 111 A HA 0.213 4.533 4.320 -0.000 0.000 0.238 111 A C 0.201 177.786 177.584 0.003 0.000 1.070 111 A CA 0.064 52.102 52.037 0.002 0.000 0.770 111 A CB 0.114 19.115 19.000 0.002 0.000 1.008 111 A HN 0.592 nan 8.150 nan 0.000 0.497 112 I N 0.000 120.572 120.570 0.003 0.000 2.984 112 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 112 I CA 0.000 61.302 61.300 0.003 0.000 1.566 112 I CB 0.000 38.002 38.000 0.003 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494