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 2w9r_1_A DATA FIRST_RESID 12 DATA SEQUENCE QLAEEKVRDA LKPPSMYKVI LVNDDYTPME FVIDVLQKFF SYDVERATQL DATA SEQUENCE MLAVHYQGKA ICGVFTAEVA ETKVAMVNKY ARENEHPLLC TLEKAGA 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 176.001 176.000 0.001 0.000 1.003 12 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 12 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 13 L N 0.421 121.644 121.223 0.001 0.000 2.012 13 L HA -0.216 4.118 4.340 -0.010 0.000 0.210 13 L C 2.282 179.152 176.870 0.001 0.000 1.073 13 L CA 2.093 56.934 54.840 0.001 0.000 0.748 13 L CB -0.630 41.429 42.059 0.001 0.000 0.891 13 L HN 0.826 nan 8.230 nan 0.000 0.431 14 A N -0.062 122.759 122.820 0.001 0.000 1.933 14 A HA -0.205 4.109 4.320 -0.010 0.000 0.218 14 A C 2.155 179.739 177.584 0.001 0.000 1.175 14 A CA 1.645 53.683 52.037 0.002 0.000 0.628 14 A CB -0.408 18.593 19.000 0.001 0.000 0.814 14 A HN 0.493 nan 8.150 nan 0.000 0.444 15 E N -0.314 119.887 120.200 0.001 0.000 2.152 15 E HA -0.160 4.184 4.350 -0.010 0.000 0.192 15 E C 1.909 178.510 176.600 0.001 0.000 0.983 15 E CA 1.078 57.478 56.400 0.001 0.000 0.818 15 E CB -0.151 29.549 29.700 0.001 0.000 0.758 15 E HN 0.718 nan 8.360 nan 0.000 0.467 16 E N 1.054 121.255 120.200 0.001 0.000 2.106 16 E HA -0.155 4.189 4.350 -0.010 0.000 0.192 16 E C 1.916 178.517 176.600 0.002 0.000 0.984 16 E CA 0.775 57.176 56.400 0.001 0.000 0.806 16 E CB 0.061 29.761 29.700 0.001 0.000 0.750 16 E HN 0.122 nan 8.360 nan 0.000 0.458 17 K N 0.375 120.776 120.400 0.002 0.000 2.097 17 K HA -0.111 4.203 4.320 -0.010 0.000 0.206 17 K C 2.136 178.738 176.600 0.003 0.000 1.049 17 K CA 0.863 57.152 56.287 0.002 0.000 0.933 17 K CB 0.034 32.536 32.500 0.003 0.000 0.717 17 K HN -0.020 nan 8.250 nan 0.000 0.442 18 V N 1.201 121.117 119.914 0.002 0.000 2.261 18 V HA -0.268 3.846 4.120 -0.010 0.000 0.246 18 V C 2.203 178.298 176.094 0.002 0.000 1.047 18 V CA 1.706 64.007 62.300 0.002 0.000 1.015 18 V CB -0.453 31.371 31.823 0.002 0.000 0.642 18 V HN 0.287 nan 8.190 nan 0.000 0.446 19 R N 0.195 120.696 120.500 0.002 0.000 2.096 19 R HA -0.191 4.143 4.340 -0.010 0.000 0.240 19 R C 1.992 178.293 176.300 0.002 0.000 1.139 19 R CA 1.957 58.057 56.100 0.001 0.000 0.952 19 R CB -0.511 29.789 30.300 0.001 0.000 0.854 19 R HN 0.516 nan 8.270 nan 0.000 0.436 20 D N -0.105 120.297 120.400 0.002 0.000 2.350 20 D HA -0.065 4.569 4.640 -0.010 0.000 0.216 20 D C 0.840 177.143 176.300 0.004 0.000 0.968 20 D CA 0.983 54.985 54.000 0.003 0.000 0.894 20 D CB 0.093 40.895 40.800 0.003 0.000 0.909 20 D HN 0.288 nan 8.370 nan 0.000 0.520 21 A N -0.105 122.718 122.820 0.004 0.000 2.460 21 A HA 0.264 4.578 4.320 -0.010 0.000 0.258 21 A C 1.083 178.669 177.584 0.005 0.000 1.300 21 A CA -0.202 51.838 52.037 0.005 0.000 0.913 21 A CB -0.175 18.828 19.000 0.005 0.000 1.031 21 A HN 0.149 nan 8.150 nan 0.000 0.512 22 L N -0.035 121.190 121.223 0.003 0.000 3.110 22 L HA 0.185 4.519 4.340 -0.010 0.000 0.266 22 L C -0.190 176.681 176.870 0.001 0.000 1.257 22 L CA -0.233 54.608 54.840 0.002 0.000 1.038 22 L CB 0.193 42.252 42.059 0.001 0.000 1.395 22 L HN 0.195 nan 8.230 nan 0.000 0.566 23 K N 1.951 122.353 120.400 0.003 0.000 2.412 23 K HA 0.223 4.537 4.320 -0.010 0.000 0.284 23 K C -2.064 174.537 176.600 0.002 0.000 1.046 23 K CA -1.555 54.733 56.287 0.002 0.000 0.999 23 K CB -0.017 32.486 32.500 0.005 0.000 0.941 23 K HN -0.084 nan 8.250 nan 0.000 0.474 24 P HA 0.046 nan 4.420 nan 0.000 0.265 24 P C -2.377 174.922 177.300 -0.003 0.000 1.187 24 P CA -0.813 62.284 63.100 -0.006 0.000 0.766 24 P CB -0.253 31.438 31.700 -0.015 0.000 0.820 25 P HA 0.035 nan 4.420 nan 0.000 0.266 25 P C -0.224 177.078 177.300 0.004 0.000 1.195 25 P CA -0.049 63.060 63.100 0.015 0.000 0.768 25 P CB 0.379 32.092 31.700 0.021 0.000 0.838 26 S N 3.616 119.332 115.700 0.028 0.000 2.414 26 S HA 0.300 4.764 4.470 -0.010 0.000 0.290 26 S C -0.141 174.477 174.600 0.031 0.000 1.160 26 S CA -0.476 57.729 58.200 0.009 0.000 1.069 26 S CB -0.860 62.401 63.200 0.100 0.000 1.012 26 S HN 0.185 nan 8.310 nan 0.000 0.510 27 M N 4.770 124.308 119.600 -0.105 0.000 2.508 27 M HA 0.447 4.921 4.480 -0.010 0.000 0.327 27 M C -1.357 174.800 176.300 -0.238 0.000 1.160 27 M CA -0.496 54.783 55.300 -0.035 0.000 0.980 27 M CB 1.510 34.093 32.600 -0.029 0.000 1.693 27 M HN 0.581 nan 8.290 nan 0.000 0.452 28 Y N 0.364 120.712 120.300 0.079 0.000 2.391 28 Y HA 0.386 4.929 4.550 -0.010 0.000 0.341 28 Y C -0.160 175.812 175.900 0.119 0.000 0.965 28 Y CA -0.903 57.254 58.100 0.096 0.000 1.067 28 Y CB 1.690 40.221 38.460 0.118 0.000 1.199 28 Y HN 0.498 nan 8.280 nan 0.000 0.450 29 K N 2.166 122.683 120.400 0.196 0.000 2.368 29 K HA 0.387 4.700 4.320 -0.010 0.000 0.282 29 K C -0.833 175.920 176.600 0.254 0.000 1.035 29 K CA -0.335 56.047 56.287 0.159 0.000 0.973 29 K CB 0.674 33.223 32.500 0.081 0.000 0.957 29 K HN 0.310 nan 8.250 nan 0.000 0.474 30 V N 5.443 125.548 119.914 0.318 0.000 2.407 30 V HA 0.340 4.454 4.120 -0.010 0.000 0.278 30 V C 0.047 176.231 176.094 0.150 0.000 1.037 30 V CA -0.556 61.925 62.300 0.302 0.000 0.900 30 V CB 0.639 32.758 31.823 0.493 0.000 0.983 30 V HN 0.612 nan 8.190 nan 0.000 0.459 31 I N 5.473 126.108 120.570 0.109 0.000 2.509 31 I HA 0.410 4.574 4.170 -0.010 0.000 0.293 31 I C -1.079 175.064 176.117 0.045 0.000 1.020 31 I CA -0.863 60.468 61.300 0.052 0.000 1.088 31 I CB 2.102 40.136 38.000 0.057 0.000 1.267 31 I HN 0.299 nan 8.210 nan 0.000 0.430 32 L N 6.548 127.779 121.223 0.013 0.000 2.295 32 L HA 0.492 4.826 4.340 -0.010 0.000 0.285 32 L C -0.161 176.728 176.870 0.032 0.000 1.035 32 L CA -0.552 54.309 54.840 0.034 0.000 0.806 32 L CB 1.636 43.707 42.059 0.020 0.000 1.214 32 L HN 0.207 nan 8.230 nan 0.000 0.426 33 V N 3.036 122.977 119.914 0.046 0.000 2.483 33 V HA 0.392 4.506 4.120 -0.010 0.000 0.295 33 V C 0.283 176.398 176.094 0.036 0.000 1.035 33 V CA -1.059 61.262 62.300 0.036 0.000 0.896 33 V CB 1.739 33.586 31.823 0.040 0.000 0.986 33 V HN 0.799 nan 8.190 nan 0.000 0.447 34 N N 3.010 121.719 118.700 0.014 0.000 2.453 34 N HA 0.288 5.022 4.740 -0.010 0.000 0.253 34 N C -0.729 174.791 175.510 0.016 0.000 1.252 34 N CA 0.168 53.219 53.050 0.002 0.000 0.917 34 N CB 0.677 39.134 38.487 -0.050 0.000 1.117 34 N HN 0.995 nan 8.380 nan 0.000 0.442 35 D N -1.070 119.344 120.400 0.023 0.000 2.599 35 D HA 0.275 4.909 4.640 -0.010 0.000 0.252 35 D C -0.976 175.312 176.300 -0.021 0.000 1.232 35 D CA -0.650 53.377 54.000 0.046 0.000 0.819 35 D CB 0.565 41.443 40.800 0.131 0.000 1.401 35 D HN 0.259 nan 8.370 nan 0.000 0.429 36 D N -0.512 119.815 120.400 -0.121 0.000 2.319 36 D HA 0.077 4.710 4.640 -0.010 0.000 0.230 36 D C -0.002 175.877 176.300 -0.701 0.000 1.094 36 D CA 0.506 54.254 54.000 -0.420 0.000 0.856 36 D CB 0.063 40.528 40.800 -0.558 0.000 0.915 36 D HN 0.409 nan 8.370 nan 0.000 0.517 37 Y N -0.395 119.907 120.300 0.003 0.000 2.494 37 Y HA 0.113 4.657 4.550 -0.010 0.000 0.271 37 Y C 1.043 176.928 175.900 -0.026 0.000 1.113 37 Y CA -0.131 57.971 58.100 0.003 0.000 1.240 37 Y CB 0.190 38.660 38.460 0.018 0.000 1.268 37 Y HN -0.266 nan 8.280 nan 0.000 0.510 38 T N 4.667 119.260 114.554 0.064 0.000 2.814 38 T HA 0.214 4.558 4.350 -0.010 0.000 0.297 38 T C -2.469 172.153 174.700 -0.129 0.000 0.956 38 T CA -1.087 60.933 62.100 -0.133 0.000 1.123 38 T CB 0.693 69.537 68.868 -0.040 0.000 0.902 38 T HN -0.145 nan 8.240 nan 0.000 0.528 39 P HA 0.174 nan 4.420 nan 0.000 0.268 39 P C 0.990 178.283 177.300 -0.012 0.000 1.204 39 P CA -0.135 62.913 63.100 -0.087 0.000 0.768 39 P CB 0.479 32.136 31.700 -0.071 0.000 0.842 40 M N 1.155 120.739 119.600 -0.027 0.000 2.080 40 M HA -0.209 4.265 4.480 -0.010 0.000 0.260 40 M C 1.658 177.970 176.300 0.020 0.000 1.068 40 M CA 1.773 57.057 55.300 -0.026 0.000 1.109 40 M CB -0.480 32.067 32.600 -0.088 0.000 1.342 40 M HN 0.396 nan 8.290 nan 0.000 0.405 41 E N -0.080 120.142 120.200 0.036 0.000 2.171 41 E HA -0.204 4.140 4.350 -0.010 0.000 0.197 41 E C 1.726 178.396 176.600 0.116 0.000 0.997 41 E CA 1.314 57.754 56.400 0.066 0.000 0.810 41 E CB -0.517 29.226 29.700 0.071 0.000 0.738 41 E HN 0.488 nan 8.360 nan 0.000 0.467 42 F N 0.662 120.607 119.950 -0.009 0.000 2.186 42 F HA -0.154 4.372 4.527 -0.002 0.000 0.299 42 F C 2.161 178.017 175.800 0.094 0.000 1.090 42 F CA 0.759 58.778 58.000 0.031 0.000 1.307 42 F CB -0.067 38.864 39.000 -0.116 0.000 1.019 42 F HN -0.188 nan 8.300 nan 0.000 0.489 43 V N 0.661 120.626 119.914 0.085 0.000 2.427 43 V HA -0.297 3.816 4.120 -0.010 0.000 0.248 43 V C 2.404 178.496 176.094 -0.003 0.000 1.051 43 V CA 1.935 64.255 62.300 0.034 0.000 1.048 43 V CB -0.608 31.252 31.823 0.061 0.000 0.666 43 V HN 0.337 nan 8.190 nan 0.000 0.456 44 I N 0.433 121.004 120.570 0.002 0.000 2.226 44 I HA -0.242 3.921 4.170 -0.010 0.000 0.245 44 I C 2.407 178.529 176.117 0.008 0.000 1.100 44 I CA 1.981 63.284 61.300 0.005 0.000 1.374 44 I CB -0.451 37.555 38.000 0.010 0.000 1.057 44 I HN 0.367 nan 8.210 nan 0.000 0.413 45 D N 0.842 121.227 120.400 -0.026 0.000 2.104 45 D HA -0.158 4.476 4.640 -0.010 0.000 0.194 45 D C 2.184 178.451 176.300 -0.055 0.000 0.994 45 D CA 1.298 55.273 54.000 -0.041 0.000 0.830 45 D CB -0.020 40.757 40.800 -0.039 0.000 0.959 45 D HN 0.072 nan 8.370 nan 0.000 0.452 46 V N 0.425 120.294 119.914 -0.074 0.000 2.287 46 V HA -0.233 3.881 4.120 -0.010 0.000 0.248 46 V C 2.690 178.978 176.094 0.323 0.000 1.053 46 V CA 1.429 63.810 62.300 0.136 0.000 1.027 46 V CB -0.485 31.421 31.823 0.139 0.000 0.646 46 V HN 0.305 nan 8.190 nan 0.000 0.447 47 L N -0.712 120.671 121.223 0.267 0.000 2.141 47 L HA -0.198 4.136 4.340 -0.010 0.000 0.209 47 L C 2.630 179.746 176.870 0.410 0.000 1.094 47 L CA 1.454 56.541 54.840 0.412 0.000 0.763 47 L CB -0.511 41.647 42.059 0.166 0.000 0.908 47 L HN 0.397 nan 8.230 nan 0.000 0.437 48 Q N -0.323 119.590 119.800 0.188 0.000 2.096 48 Q HA -0.183 4.151 4.340 -0.010 0.000 0.197 48 Q C 2.145 178.121 176.000 -0.039 0.000 0.964 48 Q CA 1.009 56.870 55.803 0.097 0.000 0.838 48 Q CB 0.041 28.801 28.738 0.036 0.000 0.906 48 Q HN 0.379 nan 8.270 nan 0.000 0.444 49 K N 0.078 120.369 120.400 -0.182 0.000 2.062 49 K HA -0.073 4.241 4.320 -0.010 0.000 0.205 49 K C 1.178 177.370 176.600 -0.679 0.000 1.051 49 K CA 1.103 57.063 56.287 -0.545 0.000 0.941 49 K CB 0.185 32.113 32.500 -0.953 0.000 0.719 49 K HN 0.061 nan 8.250 nan 0.000 0.440 50 F N -1.584 118.243 119.950 -0.207 0.000 2.720 50 F HA 0.209 4.729 4.527 -0.011 0.000 0.301 50 F C 0.685 176.078 175.800 -0.678 0.000 1.103 50 F CA -0.071 57.645 58.000 -0.474 0.000 1.291 50 F CB 0.634 39.260 39.000 -0.624 0.000 1.086 50 F HN -0.081 nan 8.300 nan 0.000 0.592 51 F N -1.341 118.676 119.950 0.111 0.000 2.798 51 F HA 0.217 4.737 4.527 -0.011 0.000 0.328 51 F C 1.128 176.844 175.800 -0.140 0.000 1.098 51 F CA -0.233 57.805 58.000 0.063 0.000 1.172 51 F CB 0.007 39.153 39.000 0.244 0.000 1.072 51 F HN -0.223 nan 8.300 nan 0.000 0.555 52 S N -0.337 115.381 115.700 0.030 0.000 3.476 52 S HA -0.266 4.198 4.470 -0.010 0.000 0.309 52 S C -0.232 174.334 174.600 -0.056 0.000 1.222 52 S CA 0.268 58.441 58.200 -0.045 0.000 0.922 52 S CB -2.410 60.745 63.200 -0.075 0.000 1.023 52 S HN 0.358 nan 8.310 nan 0.000 0.591 53 Y N 3.088 123.451 120.300 0.106 0.000 2.346 53 Y HA 0.309 4.853 4.550 -0.010 0.000 0.330 53 Y C 1.070 176.994 175.900 0.039 0.000 1.178 53 Y CA -0.714 57.430 58.100 0.074 0.000 1.331 53 Y CB 0.460 38.968 38.460 0.080 0.000 1.253 53 Y HN 0.366 nan 8.280 nan 0.000 0.529 54 D N 0.809 121.336 120.400 0.212 0.000 2.371 54 D HA -0.017 4.617 4.640 -0.010 0.000 0.242 54 D C 0.948 177.312 176.300 0.107 0.000 1.218 54 D CA -0.224 53.847 54.000 0.119 0.000 0.945 54 D CB 1.176 42.027 40.800 0.085 0.000 1.137 54 D HN 0.347 nan 8.370 nan 0.000 0.464 55 V N 1.475 121.427 119.914 0.063 0.000 2.392 55 V HA -0.252 3.862 4.120 -0.010 0.000 0.249 55 V C 2.474 178.586 176.094 0.031 0.000 1.059 55 V CA 2.114 64.440 62.300 0.043 0.000 1.051 55 V CB -0.860 30.980 31.823 0.029 0.000 0.658 55 V HN 0.584 nan 8.190 nan 0.000 0.455 56 E N -0.198 120.022 120.200 0.034 0.000 2.047 56 E HA -0.192 4.152 4.350 -0.010 0.000 0.191 56 E C 2.542 179.146 176.600 0.007 0.000 0.987 56 E CA 0.999 57.411 56.400 0.020 0.000 0.799 56 E CB -0.189 29.526 29.700 0.025 0.000 0.752 56 E HN 0.373 nan 8.360 nan 0.000 0.449 57 R N 0.619 121.136 120.500 0.029 0.000 2.075 57 R HA -0.021 4.313 4.340 -0.010 0.000 0.232 57 R C 2.194 178.389 176.300 -0.175 0.000 1.126 57 R CA 1.266 57.353 56.100 -0.022 0.000 0.963 57 R CB -1.184 29.199 30.300 0.137 0.000 0.858 57 R HN 0.195 nan 8.270 nan 0.000 0.435 58 A N 0.286 123.043 122.820 -0.105 0.000 1.908 58 A HA -0.159 4.155 4.320 -0.010 0.000 0.218 58 A C 2.223 179.745 177.584 -0.104 0.000 1.181 58 A CA 2.167 54.122 52.037 -0.137 0.000 0.627 58 A CB -0.887 18.120 19.000 0.011 0.000 0.818 58 A HN 0.343 nan 8.150 nan 0.000 0.445 59 T N -0.395 114.127 114.554 -0.053 0.000 2.708 59 T HA -0.162 4.182 4.350 -0.010 0.000 0.266 59 T C 2.116 176.793 174.700 -0.039 0.000 1.037 59 T CA 1.882 63.962 62.100 -0.034 0.000 1.146 59 T CB -0.250 68.610 68.868 -0.012 0.000 0.865 59 T HN 0.531 nan 8.240 nan 0.000 0.435 60 Q N 0.324 120.093 119.800 -0.052 0.000 2.119 60 Q HA 0.080 4.413 4.340 -0.010 0.000 0.201 60 Q C 2.160 178.122 176.000 -0.062 0.000 0.972 60 Q CA 0.871 56.649 55.803 -0.042 0.000 0.847 60 Q CB -0.488 28.224 28.738 -0.044 0.000 0.903 60 Q HN 0.321 nan 8.270 nan 0.000 0.433 61 L N -0.218 120.921 121.223 -0.140 0.000 2.093 61 L HA -0.123 4.211 4.340 -0.010 0.000 0.208 61 L C 2.103 178.919 176.870 -0.091 0.000 1.085 61 L CA 1.419 56.161 54.840 -0.162 0.000 0.755 61 L CB -0.384 41.477 42.059 -0.329 0.000 0.904 61 L HN 0.368 nan 8.230 nan 0.000 0.435 62 M N -1.493 118.062 119.600 -0.074 0.000 2.117 62 M HA -0.184 4.290 4.480 -0.010 0.000 0.262 62 M C 2.115 178.420 176.300 0.009 0.000 1.065 62 M CA 1.889 57.170 55.300 -0.031 0.000 1.114 62 M CB -0.587 31.996 32.600 -0.029 0.000 1.361 62 M HN 0.232 nan 8.290 nan 0.000 0.408 63 L N 1.048 122.290 121.223 0.032 0.000 2.079 63 L HA -0.118 4.215 4.340 -0.010 0.000 0.210 63 L C 2.870 179.851 176.870 0.186 0.000 1.081 63 L CA 2.098 57.017 54.840 0.132 0.000 0.752 63 L CB -1.963 40.194 42.059 0.163 0.000 0.896 63 L HN 0.408 nan 8.230 nan 0.000 0.433 64 A N -1.023 121.853 122.820 0.093 0.000 1.877 64 A HA -0.163 4.151 4.320 -0.010 0.000 0.216 64 A C 2.415 180.032 177.584 0.056 0.000 1.186 64 A CA 1.875 53.956 52.037 0.075 0.000 0.620 64 A CB -0.906 18.102 19.000 0.014 0.000 0.822 64 A HN 0.211 nan 8.150 nan 0.000 0.443 65 V N 0.084 120.013 119.914 0.025 0.000 2.252 65 V HA -0.349 3.765 4.120 -0.010 0.000 0.249 65 V C 2.573 178.668 176.094 0.002 0.000 1.056 65 V CA 2.432 64.739 62.300 0.012 0.000 1.022 65 V CB -1.072 30.757 31.823 0.011 0.000 0.641 65 V HN 0.807 nan 8.190 nan 0.000 0.445 66 H N -1.403 117.597 119.070 -0.117 0.000 2.326 66 H HA -0.171 4.378 4.556 -0.012 0.000 0.301 66 H C 2.288 177.439 175.328 -0.295 0.000 1.081 66 H CA 2.426 58.316 56.048 -0.264 0.000 1.334 66 H CB 0.007 29.508 29.762 -0.436 0.000 1.385 66 H HN 0.490 nan 8.280 nan 0.000 0.504 67 Y N 0.669 120.973 120.300 0.007 0.000 2.397 67 Y HA 0.022 4.567 4.550 -0.008 0.000 0.292 67 Y C 2.716 178.584 175.900 -0.053 0.000 1.115 67 Y CA 0.630 58.706 58.100 -0.039 0.000 1.208 67 Y CB 0.175 38.664 38.460 0.047 0.000 1.046 67 Y HN 0.276 nan 8.280 nan 0.000 0.552 68 Q N -1.606 118.254 119.800 0.101 0.000 2.376 68 Q HA 0.220 4.553 4.340 -0.010 0.000 0.206 68 Q C 1.660 177.665 176.000 0.007 0.000 0.921 68 Q CA 0.759 56.592 55.803 0.049 0.000 0.911 68 Q CB 0.610 29.374 28.738 0.043 0.000 1.032 68 Q HN 0.575 nan 8.270 nan 0.000 0.510 69 G N 1.788 110.577 108.800 -0.018 0.000 2.307 69 G HA2 -0.239 3.714 3.960 -0.010 0.000 0.210 69 G HA3 -0.239 3.714 3.960 -0.010 0.000 0.210 69 G C 0.086 174.978 174.900 -0.013 0.000 1.005 69 G CA 0.201 45.283 45.100 -0.030 0.000 0.634 69 G HN 0.309 nan 8.290 nan 0.000 0.496 70 K N -0.964 119.434 120.400 -0.003 0.000 2.607 70 K HA 0.802 5.116 4.320 -0.010 0.000 0.287 70 K C -1.094 175.505 176.600 -0.002 0.000 0.996 70 K CA -0.395 55.894 56.287 0.003 0.000 0.876 70 K CB 1.416 33.922 32.500 0.009 0.000 1.496 70 K HN 1.579 nan 8.250 nan 0.000 0.415 71 A N 1.598 124.411 122.820 -0.011 0.000 2.572 71 A HA 0.643 4.956 4.320 -0.010 0.000 0.295 71 A C -1.190 176.371 177.584 -0.037 0.000 1.072 71 A CA -1.013 51.007 52.037 -0.028 0.000 0.691 71 A CB 0.976 19.947 19.000 -0.048 0.000 1.291 71 A HN 0.636 nan 8.150 nan 0.000 0.404 72 I N 1.478 122.027 120.570 -0.035 0.000 2.396 72 I HA 0.125 4.289 4.170 -0.010 0.000 0.289 72 I C 0.744 176.824 176.117 -0.062 0.000 1.056 72 I CA -0.403 60.881 61.300 -0.027 0.000 1.365 72 I CB 1.148 39.142 38.000 -0.009 0.000 1.407 72 I HN 0.721 nan 8.210 nan 0.000 0.509 73 C N 4.402 123.639 119.300 -0.104 0.000 2.485 73 C HA 0.394 4.848 4.460 -0.010 0.000 0.277 73 C C 1.211 176.234 174.990 0.055 0.000 1.376 73 C CA 0.403 59.286 59.018 -0.224 0.000 1.759 73 C CB -1.284 25.893 27.740 -0.937 0.000 1.970 73 C HN 1.021 nan 8.230 nan 0.000 0.509 74 G N -1.064 107.774 108.800 0.064 0.000 2.324 74 G HA2 0.428 4.382 3.960 -0.010 0.000 0.293 74 G HA3 0.428 4.382 3.960 -0.010 0.000 0.293 74 G C -2.013 172.635 174.900 -0.420 0.000 1.297 74 G CA -0.256 44.746 45.100 -0.163 0.000 0.853 74 G HN -0.048 nan 8.290 nan 0.000 0.535 75 V N 0.392 119.807 119.914 -0.831 0.000 2.531 75 V HA 0.841 4.954 4.120 -0.010 0.000 0.301 75 V C -0.964 174.683 176.094 -0.746 0.000 1.034 75 V CA -0.448 61.533 62.300 -0.531 0.000 0.865 75 V CB 1.103 32.788 31.823 -0.230 0.000 0.995 75 V HN 0.656 nan 8.190 nan 0.000 0.424 76 F N 0.667 120.693 119.950 0.126 0.000 2.643 76 F HA 0.601 5.121 4.527 -0.010 0.000 0.314 76 F C 0.689 176.574 175.800 0.142 0.000 1.096 76 F CA -0.958 57.114 58.000 0.120 0.000 0.953 76 F CB 1.811 40.886 39.000 0.125 0.000 1.345 76 F HN 0.535 nan 8.300 nan 0.000 0.468 77 T N -0.905 113.837 114.554 0.313 0.000 2.855 77 T HA 0.316 4.660 4.350 -0.010 0.000 0.314 77 T C 1.172 176.030 174.700 0.263 0.000 1.077 77 T CA -0.086 62.157 62.100 0.238 0.000 1.095 77 T CB 1.142 70.103 68.868 0.156 0.000 0.987 77 T HN 0.831 nan 8.240 nan 0.000 0.546 78 A N 1.047 124.028 122.820 0.269 0.000 1.903 78 A HA -0.202 4.112 4.320 -0.010 0.000 0.219 78 A C 2.337 179.910 177.584 -0.018 0.000 1.191 78 A CA 2.310 54.398 52.037 0.086 0.000 0.638 78 A CB -1.263 17.780 19.000 0.071 0.000 0.823 78 A HN 1.057 nan 8.150 nan 0.000 0.451 79 E N -0.686 119.528 120.200 0.024 0.000 2.047 79 E HA -0.114 4.230 4.350 -0.010 0.000 0.191 79 E C 1.874 178.460 176.600 -0.023 0.000 0.987 79 E CA 1.386 57.781 56.400 -0.008 0.000 0.799 79 E CB -0.120 29.585 29.700 0.009 0.000 0.752 79 E HN 0.314 nan 8.360 nan 0.000 0.449 80 V N 0.995 120.915 119.914 0.010 0.000 2.427 80 V HA -0.218 3.896 4.120 -0.010 0.000 0.248 80 V C 2.359 178.380 176.094 -0.122 0.000 1.051 80 V CA 1.629 63.901 62.300 -0.047 0.000 1.048 80 V CB -0.668 31.162 31.823 0.012 0.000 0.666 80 V HN 0.441 nan 8.190 nan 0.000 0.456 81 A N -0.163 122.656 122.820 -0.001 0.000 1.902 81 A HA -0.254 4.060 4.320 -0.010 0.000 0.217 81 A C 2.171 179.716 177.584 -0.065 0.000 1.181 81 A CA 1.928 53.975 52.037 0.017 0.000 0.623 81 A CB -0.470 18.644 19.000 0.190 0.000 0.818 81 A HN 0.623 nan 8.150 nan 0.000 0.443 82 E N -0.869 119.274 120.200 -0.094 0.000 2.153 82 E HA -0.122 4.222 4.350 -0.010 0.000 0.194 82 E C 1.993 178.532 176.600 -0.102 0.000 0.988 82 E CA 1.485 57.824 56.400 -0.102 0.000 0.811 82 E CB -0.300 29.335 29.700 -0.109 0.000 0.746 82 E HN 0.624 nan 8.360 nan 0.000 0.466 83 T N 1.298 115.781 114.554 -0.119 0.000 2.777 83 T HA -0.090 4.254 4.350 -0.010 0.000 0.266 83 T C 1.705 176.289 174.700 -0.194 0.000 1.040 83 T CA 0.782 62.800 62.100 -0.137 0.000 1.141 83 T CB 0.034 68.825 68.868 -0.128 0.000 0.868 83 T HN 0.009 nan 8.240 nan 0.000 0.444 84 K N 0.961 121.211 120.400 -0.249 0.000 2.057 84 K HA 0.033 4.346 4.320 -0.010 0.000 0.206 84 K C 2.388 178.862 176.600 -0.210 0.000 1.050 84 K CA 0.697 56.790 56.287 -0.323 0.000 0.935 84 K CB -0.937 31.331 32.500 -0.386 0.000 0.715 84 K HN 0.233 nan 8.250 nan 0.000 0.439 85 V N 1.797 121.650 119.914 -0.102 0.000 2.295 85 V HA -0.254 3.860 4.120 -0.010 0.000 0.246 85 V C 2.527 178.569 176.094 -0.087 0.000 1.049 85 V CA 1.979 64.251 62.300 -0.047 0.000 1.024 85 V CB -0.807 31.007 31.823 -0.016 0.000 0.648 85 V HN 0.306 nan 8.190 nan 0.000 0.447 86 A N -0.596 122.163 122.820 -0.103 0.000 1.892 86 A HA -0.306 4.007 4.320 -0.010 0.000 0.218 86 A C 2.241 179.742 177.584 -0.138 0.000 1.188 86 A CA 2.605 54.585 52.037 -0.095 0.000 0.631 86 A CB -0.533 18.417 19.000 -0.083 0.000 0.822 86 A HN 0.509 nan 8.150 nan 0.000 0.447 87 M N -1.007 118.449 119.600 -0.241 0.000 2.132 87 M HA -0.121 4.353 4.480 -0.010 0.000 0.263 87 M C 2.144 178.094 176.300 -0.583 0.000 1.065 87 M CA 1.406 56.470 55.300 -0.393 0.000 1.122 87 M CB -0.396 31.892 32.600 -0.520 0.000 1.365 87 M HN 0.269 nan 8.290 nan 0.000 0.411 88 V N 0.807 120.368 119.914 -0.588 0.000 2.307 88 V HA -0.248 3.865 4.120 -0.010 0.000 0.245 88 V C 2.006 178.085 176.094 -0.025 0.000 1.045 88 V CA 1.664 63.727 62.300 -0.395 0.000 1.024 88 V CB -0.872 30.873 31.823 -0.130 0.000 0.651 88 V HN 0.462 nan 8.190 nan 0.000 0.449 89 N N 0.378 119.068 118.700 -0.017 0.000 2.104 89 N HA -0.193 4.541 4.740 -0.010 0.000 0.190 89 N C 1.839 177.388 175.510 0.065 0.000 1.024 89 N CA 1.507 54.586 53.050 0.048 0.000 0.853 89 N CB -0.354 38.145 38.487 0.020 0.000 1.008 89 N HN 0.387 nan 8.380 nan 0.000 0.424 90 K N 0.653 121.074 120.400 0.034 0.000 2.002 90 K HA -0.142 4.172 4.320 -0.010 0.000 0.209 90 K C 2.035 178.731 176.600 0.159 0.000 1.048 90 K CA 1.051 57.378 56.287 0.066 0.000 0.930 90 K CB -0.948 31.578 32.500 0.042 0.000 0.714 90 K HN 0.144 nan 8.250 nan 0.000 0.438 91 Y N 0.609 120.952 120.300 0.073 0.000 2.151 91 Y HA -0.215 4.331 4.550 -0.006 0.000 0.284 91 Y C 1.989 178.107 175.900 0.362 0.000 1.166 91 Y CA 1.922 60.165 58.100 0.238 0.000 1.163 91 Y CB -0.818 37.836 38.460 0.324 0.000 0.974 91 Y HN 0.171 nan 8.280 nan 0.000 0.511 92 A N 0.474 123.513 122.820 0.364 0.000 1.858 92 A HA -0.183 4.131 4.320 -0.010 0.000 0.216 92 A C 2.291 179.884 177.584 0.015 0.000 1.190 92 A CA 1.766 53.975 52.037 0.288 0.000 0.617 92 A CB -0.493 18.701 19.000 0.323 0.000 0.827 92 A HN 0.358 nan 8.150 nan 0.000 0.443 93 R N 0.462 120.976 120.500 0.024 0.000 2.096 93 R HA -0.156 4.178 4.340 -0.010 0.000 0.235 93 R C 2.013 178.257 176.300 -0.094 0.000 1.127 93 R CA 1.634 57.708 56.100 -0.043 0.000 0.968 93 R CB -1.024 29.267 30.300 -0.015 0.000 0.861 93 R HN 0.942 nan 8.270 nan 0.000 0.440 94 E N 0.292 120.456 120.200 -0.060 0.000 2.268 94 E HA -0.105 4.239 4.350 -0.010 0.000 0.195 94 E C 0.934 177.436 176.600 -0.162 0.000 0.995 94 E CA 0.904 57.261 56.400 -0.072 0.000 0.836 94 E CB -0.197 29.502 29.700 -0.001 0.000 0.763 94 E HN 0.246 nan 8.360 nan 0.000 0.491 95 N N 1.041 119.577 118.700 -0.274 0.000 2.322 95 N HA -0.008 4.726 4.740 -0.010 0.000 0.194 95 N C -0.618 174.444 175.510 -0.746 0.000 1.126 95 N CA 0.340 53.105 53.050 -0.475 0.000 0.845 95 N CB 0.344 38.487 38.487 -0.572 0.000 0.976 95 N HN 0.254 nan 8.380 nan 0.000 0.475 96 E N 0.536 120.445 120.200 -0.485 0.000 2.476 96 E HA -0.189 4.155 4.350 -0.010 0.000 0.251 96 E C -0.780 175.520 176.600 -0.500 0.000 1.130 96 E CA 0.633 56.787 56.400 -0.410 0.000 0.736 96 E CB -1.190 28.321 29.700 -0.315 0.000 1.298 96 E HN 0.455 nan 8.360 nan 0.000 0.400 97 H N -0.809 118.111 119.070 -0.250 0.000 2.499 97 H HA 0.190 4.739 4.556 -0.012 0.000 0.340 97 H C -1.510 173.760 175.328 -0.096 0.000 1.148 97 H CA -2.264 53.657 56.048 -0.212 0.000 1.215 97 H CB 1.186 30.708 29.762 -0.400 0.000 1.529 97 H HN -0.047 nan 8.280 nan 0.000 0.510 98 P HA -0.025 nan 4.420 nan 0.000 0.249 98 P C 0.519 177.879 177.300 0.099 0.000 1.229 98 P CA -0.181 62.958 63.100 0.065 0.000 0.788 98 P CB 0.378 32.111 31.700 0.056 0.000 1.072 99 L N 1.226 122.534 121.223 0.141 0.000 2.640 99 L HA -0.018 4.316 4.340 -0.010 0.000 0.280 99 L C -0.100 176.852 176.870 0.136 0.000 1.229 99 L CA 0.354 55.290 54.840 0.160 0.000 0.919 99 L CB -0.513 41.699 42.059 0.254 0.000 1.168 99 L HN -0.120 nan 8.230 nan 0.000 0.496 100 L N 7.007 128.294 121.223 0.107 0.000 2.287 100 L HA 0.415 4.749 4.340 -0.010 0.000 0.287 100 L C -0.682 176.240 176.870 0.086 0.000 1.022 100 L CA 0.003 54.894 54.840 0.085 0.000 0.814 100 L CB 1.199 43.296 42.059 0.063 0.000 1.217 100 L HN 0.831 nan 8.230 nan 0.000 0.420 101 C N 4.359 123.711 119.300 0.086 0.000 2.329 101 C HA 0.870 5.324 4.460 -0.010 0.000 0.329 101 C C 0.379 175.412 174.990 0.071 0.000 1.275 101 C CA 0.078 59.151 59.018 0.091 0.000 1.726 101 C CB 0.525 28.331 27.740 0.109 0.000 2.291 101 C HN 1.012 nan 8.230 nan 0.000 0.514 102 T N 4.409 119.009 114.554 0.077 0.000 2.654 102 T HA 0.680 5.024 4.350 -0.010 0.000 0.289 102 T C -1.615 173.142 174.700 0.094 0.000 1.062 102 T CA -0.459 61.682 62.100 0.068 0.000 1.041 102 T CB 1.035 69.938 68.868 0.058 0.000 1.417 102 T HN 0.681 nan 8.240 nan 0.000 0.510 103 L N 1.749 123.029 121.223 0.095 0.000 2.370 103 L HA 0.704 5.038 4.340 -0.010 0.000 0.266 103 L C -0.740 176.240 176.870 0.182 0.000 1.002 103 L CA -0.924 54.007 54.840 0.152 0.000 0.818 103 L CB 2.143 44.261 42.059 0.100 0.000 1.325 103 L HN 0.777 nan 8.230 nan 0.000 0.418 104 E N 1.262 121.603 120.200 0.235 0.000 2.356 104 E HA 0.309 4.653 4.350 -0.010 0.000 0.275 104 E C -1.417 175.295 176.600 0.186 0.000 0.904 104 E CA -1.149 55.381 56.400 0.217 0.000 0.757 104 E CB 2.739 32.502 29.700 0.105 0.000 1.232 104 E HN 0.397 nan 8.360 nan 0.000 0.442 105 K N 1.085 121.499 120.400 0.023 0.000 2.484 105 K HA 0.075 4.389 4.320 -0.010 0.000 0.280 105 K C 0.653 177.121 176.600 -0.221 0.000 1.013 105 K CA 0.759 56.787 56.287 -0.432 0.000 1.029 105 K CB 0.693 32.977 32.500 -0.360 0.000 0.902 105 K HN 0.660 nan 8.250 nan 0.000 0.481 106 A N 3.990 126.661 122.820 -0.249 0.000 1.929 106 A HA 0.075 4.388 4.320 -0.010 0.000 0.216 106 A C 1.641 179.156 177.584 -0.116 0.000 1.176 106 A CA 1.360 53.319 52.037 -0.129 0.000 0.628 106 A CB -0.760 18.177 19.000 -0.106 0.000 0.816 106 A HN 1.254 nan 8.150 nan 0.000 0.444 107 G N -2.543 106.165 108.800 -0.152 0.000 2.179 107 G HA2 0.131 4.085 3.960 -0.010 0.000 0.260 107 G HA3 0.131 4.085 3.960 -0.010 0.000 0.260 107 G C 0.384 175.236 174.900 -0.081 0.000 0.977 107 G CA 1.034 46.072 45.100 -0.104 0.000 0.641 107 G HN 1.875 nan 8.290 nan 0.000 0.533 108 A N 0.000 122.769 122.820 -0.085 0.000 2.254 108 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 108 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 108 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486