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 1n69_1_C DATA FIRST_RESID 1 DATA SEQUENCE GDVcQDcIQM VTDIQTAVRT NSTFVQALVE HVKEEcDRLG PGMADIcKNY DATA SEQUENCE ISQYSEIAIQ MMMHMQPKEI cALVGFcD 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 0.000 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 1 G C 0.000 174.905 174.900 0.008 0.000 0.000 1 G CA 0.000 45.109 45.100 0.015 0.000 0.000 2 D N -0.175 120.224 120.400 -0.000 0.000 2.117 2 D HA -0.069 4.572 4.640 0.001 0.000 0.198 2 D C 2.755 179.038 176.300 -0.027 0.000 0.982 2 D CA 1.429 55.421 54.000 -0.013 0.000 0.828 2 D CB -0.275 40.515 40.800 -0.017 0.000 0.967 2 D HN 0.103 nan 8.370 nan 0.000 0.464 3 V N 1.032 120.929 119.914 -0.028 0.000 2.332 3 V HA -0.275 3.845 4.120 0.001 0.000 0.248 3 V C 2.767 178.831 176.094 -0.049 0.000 1.055 3 V CA 1.593 63.852 62.300 -0.068 0.000 1.038 3 V CB -0.549 31.251 31.823 -0.039 0.000 0.651 3 V HN 0.374 nan 8.190 nan 0.000 0.450 4 c N -0.132 118.480 118.600 0.019 0.000 2.436 4 c HA -0.171 4.400 4.570 0.001 0.000 0.277 4 c C 2.906 177.007 174.090 0.019 0.000 1.241 4 c CA 1.244 57.604 56.329 0.051 0.000 1.721 4 c CB -0.941 41.605 42.510 0.060 0.000 2.043 4 c HN 0.567 nan 8.230 nan 0.000 0.472 5 Q N 0.858 120.660 119.800 0.003 0.000 2.084 5 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 5 Q C 1.806 177.794 176.000 -0.021 0.000 0.978 5 Q CA 1.875 57.675 55.803 -0.005 0.000 0.844 5 Q CB -0.778 27.957 28.738 -0.006 0.000 0.898 5 Q HN 0.700 nan 8.270 nan 0.000 0.426 6 D N -0.258 120.116 120.400 -0.042 0.000 2.123 6 D HA -0.147 4.494 4.640 0.001 0.000 0.196 6 D C 1.986 178.243 176.300 -0.072 0.000 0.992 6 D CA 0.997 54.958 54.000 -0.065 0.000 0.833 6 D CB -0.482 40.257 40.800 -0.102 0.000 0.954 6 D HN 0.262 nan 8.370 nan 0.000 0.455 7 c N 0.482 119.034 118.600 -0.080 0.000 2.446 7 c HA -0.051 4.520 4.570 0.001 0.000 0.277 7 c C 2.838 176.933 174.090 0.007 0.000 1.275 7 c CA 0.089 56.389 56.329 -0.048 0.000 1.727 7 c CB -1.206 41.313 42.510 0.015 0.000 2.010 7 c HN 0.239 nan 8.230 nan 0.000 0.486 8 I N 0.620 121.198 120.570 0.013 0.000 2.163 8 I HA -0.218 3.953 4.170 0.001 0.000 0.243 8 I C 2.712 178.828 176.117 -0.000 0.000 1.085 8 I CA 1.928 63.237 61.300 0.015 0.000 1.347 8 I CB -0.606 37.403 38.000 0.014 0.000 1.044 8 I HN 0.383 nan 8.210 nan 0.000 0.408 9 Q N 0.852 120.645 119.800 -0.011 0.000 2.050 9 Q HA -0.239 4.102 4.340 0.001 0.000 0.202 9 Q C 2.210 178.197 176.000 -0.021 0.000 0.980 9 Q CA 1.928 57.719 55.803 -0.019 0.000 0.840 9 Q CB -0.331 28.393 28.738 -0.023 0.000 0.898 9 Q HN 0.442 nan 8.270 nan 0.000 0.424 10 M N -1.095 118.493 119.600 -0.021 0.000 2.086 10 M HA -0.162 4.318 4.480 0.001 0.000 0.261 10 M C 1.763 178.061 176.300 -0.004 0.000 1.067 10 M CA 1.562 56.853 55.300 -0.015 0.000 1.116 10 M CB -0.049 32.540 32.600 -0.018 0.000 1.348 10 M HN 0.169 nan 8.290 nan 0.000 0.407 11 V N 0.170 120.090 119.914 0.010 0.000 2.407 11 V HA -0.251 3.869 4.120 0.001 0.000 0.248 11 V C 2.244 178.331 176.094 -0.011 0.000 1.055 11 V CA 2.222 64.533 62.300 0.018 0.000 1.049 11 V CB -1.133 30.713 31.823 0.039 0.000 0.662 11 V HN 0.578 nan 8.190 nan 0.000 0.455 12 T N -0.289 114.254 114.554 -0.018 0.000 2.746 12 T HA -0.190 4.160 4.350 0.001 0.000 0.267 12 T C 1.622 176.286 174.700 -0.059 0.000 1.039 12 T CA 1.733 63.813 62.100 -0.033 0.000 1.142 12 T CB -0.348 68.503 68.868 -0.028 0.000 0.866 12 T HN 0.474 nan 8.240 nan 0.000 0.444 13 D N 0.624 120.986 120.400 -0.064 0.000 2.224 13 D HA 0.079 4.720 4.640 0.001 0.000 0.205 13 D C 2.007 178.205 176.300 -0.172 0.000 0.965 13 D CA 0.473 54.413 54.000 -0.099 0.000 0.852 13 D CB -0.213 40.541 40.800 -0.077 0.000 0.947 13 D HN 0.378 nan 8.370 nan 0.000 0.494 14 I N 0.699 121.186 120.570 -0.138 0.000 2.286 14 I HA -0.238 3.932 4.170 0.001 0.000 0.245 14 I C 2.336 178.326 176.117 -0.212 0.000 1.104 14 I CA 0.906 62.086 61.300 -0.200 0.000 1.397 14 I CB -0.115 37.882 38.000 -0.005 0.000 1.072 14 I HN -0.060 nan 8.210 nan 0.000 0.417 15 Q N -0.007 119.723 119.800 -0.117 0.000 2.124 15 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 15 Q C 2.189 178.110 176.000 -0.132 0.000 0.977 15 Q CA 1.974 57.717 55.803 -0.099 0.000 0.850 15 Q CB -0.223 28.473 28.738 -0.069 0.000 0.901 15 Q HN 0.476 nan 8.270 nan 0.000 0.429 16 T N 0.829 115.295 114.554 -0.148 0.000 2.708 16 T HA -0.155 4.196 4.350 0.001 0.000 0.266 16 T C 1.917 176.498 174.700 -0.199 0.000 1.037 16 T CA 1.269 63.283 62.100 -0.143 0.000 1.146 16 T CB -0.287 68.505 68.868 -0.126 0.000 0.865 16 T HN 0.404 nan 8.240 nan 0.000 0.435 17 A N 0.923 123.534 122.820 -0.348 0.000 1.902 17 A HA -0.047 4.273 4.320 0.001 0.000 0.217 17 A C 2.577 179.953 177.584 -0.347 0.000 1.181 17 A CA 1.341 53.075 52.037 -0.504 0.000 0.623 17 A CB -0.998 17.287 19.000 -1.191 0.000 0.818 17 A HN 0.356 nan 8.150 nan 0.000 0.443 18 V N -0.130 119.616 119.914 -0.279 0.000 2.343 18 V HA -0.252 3.869 4.120 0.001 0.000 0.247 18 V C 2.602 178.680 176.094 -0.026 0.000 1.051 18 V CA 2.261 64.540 62.300 -0.036 0.000 1.036 18 V CB -0.784 31.047 31.823 0.013 0.000 0.654 18 V HN 0.525 nan 8.190 nan 0.000 0.451 19 R N 0.169 120.630 120.500 -0.064 0.000 2.148 19 R HA -0.069 4.272 4.340 0.001 0.000 0.223 19 R C 2.141 178.420 176.300 -0.036 0.000 1.088 19 R CA 1.693 57.766 56.100 -0.046 0.000 0.985 19 R CB -0.243 30.021 30.300 -0.060 0.000 0.880 19 R HN 0.722 nan 8.270 nan 0.000 0.451 20 T N -3.603 110.922 114.554 -0.049 0.000 2.975 20 T HA 0.107 4.458 4.350 0.001 0.000 0.257 20 T C 0.317 175.008 174.700 -0.015 0.000 1.003 20 T CA -0.405 61.675 62.100 -0.034 0.000 0.932 20 T CB 0.265 69.105 68.868 -0.046 0.000 1.087 20 T HN -0.111 nan 8.240 nan 0.000 0.512 21 N N 1.969 120.666 118.700 -0.005 0.000 2.524 21 N HA 0.260 5.000 4.740 0.001 0.000 0.261 21 N C 0.944 176.504 175.510 0.083 0.000 0.998 21 N CA 0.028 53.103 53.050 0.041 0.000 0.915 21 N CB 1.986 40.508 38.487 0.057 0.000 1.187 21 N HN 0.250 nan 8.380 nan 0.000 0.507 22 S N 1.296 117.033 115.700 0.062 0.000 2.547 22 S HA -0.071 4.400 4.470 0.001 0.000 0.235 22 S C 1.326 175.971 174.600 0.076 0.000 0.980 22 S CA 0.961 59.199 58.200 0.063 0.000 0.941 22 S CB -0.001 63.223 63.200 0.040 0.000 0.763 22 S HN 0.474 nan 8.310 nan 0.000 0.532 23 T N 0.693 115.303 114.554 0.093 0.000 3.037 23 T HA 0.265 4.616 4.350 0.001 0.000 0.252 23 T C 0.919 175.681 174.700 0.104 0.000 1.073 23 T CA 0.044 62.193 62.100 0.081 0.000 1.091 23 T CB -0.379 68.528 68.868 0.065 0.000 0.935 23 T HN 0.456 nan 8.240 nan 0.000 0.488 24 F N 1.889 121.842 119.950 0.005 0.000 2.043 24 F HA -0.177 4.344 4.527 -0.010 0.000 0.297 24 F C 2.101 177.908 175.800 0.012 0.000 1.121 24 F CA 1.494 59.497 58.000 0.005 0.000 1.199 24 F CB -0.599 38.402 39.000 0.001 0.000 0.968 24 F HN -0.078 nan 8.300 nan 0.000 0.478 25 V N 0.335 120.288 119.914 0.065 0.000 2.261 25 V HA -0.328 3.793 4.120 0.001 0.000 0.246 25 V C 2.373 178.420 176.094 -0.080 0.000 1.047 25 V CA 2.289 64.567 62.300 -0.037 0.000 1.015 25 V CB -0.915 30.969 31.823 0.101 0.000 0.642 25 V HN 0.406 nan 8.190 nan 0.000 0.446 26 Q N -0.320 119.466 119.800 -0.024 0.000 2.077 26 Q HA -0.244 4.097 4.340 0.001 0.000 0.206 26 Q C 2.422 178.397 176.000 -0.043 0.000 0.989 26 Q CA 2.010 57.802 55.803 -0.019 0.000 0.853 26 Q CB -0.445 28.296 28.738 0.004 0.000 0.907 26 Q HN 0.682 nan 8.270 nan 0.000 0.418 27 A N 1.024 123.802 122.820 -0.070 0.000 1.902 27 A HA -0.181 4.140 4.320 0.001 0.000 0.217 27 A C 1.975 179.503 177.584 -0.093 0.000 1.181 27 A CA 1.081 53.075 52.037 -0.072 0.000 0.623 27 A CB -0.696 18.253 19.000 -0.085 0.000 0.818 27 A HN 0.410 nan 8.150 nan 0.000 0.443 28 L N 0.173 121.268 121.223 -0.212 0.000 2.005 28 L HA -0.093 4.248 4.340 0.001 0.000 0.207 28 L C 2.416 179.259 176.870 -0.046 0.000 1.072 28 L CA 2.188 56.907 54.840 -0.203 0.000 0.744 28 L CB -1.041 40.764 42.059 -0.423 0.000 0.895 28 L HN 0.251 nan 8.230 nan 0.000 0.433 29 V N 0.795 120.680 119.914 -0.048 0.000 2.287 29 V HA -0.282 3.839 4.120 0.001 0.000 0.248 29 V C 2.613 178.716 176.094 0.015 0.000 1.053 29 V CA 1.984 64.284 62.300 0.000 0.000 1.027 29 V CB -0.579 31.247 31.823 0.006 0.000 0.646 29 V HN 0.479 nan 8.190 nan 0.000 0.447 30 E N -0.602 119.605 120.200 0.012 0.000 2.110 30 E HA -0.283 4.067 4.350 0.001 0.000 0.193 30 E C 2.120 178.728 176.600 0.014 0.000 0.988 30 E CA 1.584 57.991 56.400 0.012 0.000 0.804 30 E CB -0.279 29.428 29.700 0.012 0.000 0.745 30 E HN 0.799 nan 8.360 nan 0.000 0.458 31 H N 0.687 119.732 119.070 -0.041 0.000 2.321 31 H HA -0.100 4.462 4.556 0.009 0.000 0.300 31 H C 1.982 177.294 175.328 -0.026 0.000 1.087 31 H CA 1.762 57.788 56.048 -0.037 0.000 1.319 31 H CB -0.126 29.604 29.762 -0.053 0.000 1.379 31 H HN -0.073 nan 8.280 nan 0.000 0.501 32 V N 0.952 120.843 119.914 -0.038 0.000 2.427 32 V HA -0.211 3.910 4.120 0.001 0.000 0.248 32 V C 2.325 178.368 176.094 -0.085 0.000 1.051 32 V CA 2.060 64.323 62.300 -0.062 0.000 1.048 32 V CB -0.420 31.422 31.823 0.032 0.000 0.666 32 V HN 0.424 nan 8.190 nan 0.000 0.456 33 K N -0.351 120.019 120.400 -0.050 0.000 2.152 33 K HA -0.178 4.142 4.320 0.001 0.000 0.206 33 K C 2.164 178.724 176.600 -0.066 0.000 1.048 33 K CA 1.162 57.427 56.287 -0.036 0.000 0.933 33 K CB -0.141 32.354 32.500 -0.009 0.000 0.721 33 K HN 0.483 nan 8.250 nan 0.000 0.447 34 E N 0.962 121.093 120.200 -0.114 0.000 2.085 34 E HA -0.191 4.160 4.350 0.001 0.000 0.194 34 E C 1.807 178.333 176.600 -0.125 0.000 0.994 34 E CA 1.027 57.352 56.400 -0.124 0.000 0.801 34 E CB -0.033 29.557 29.700 -0.183 0.000 0.743 34 E HN 0.304 nan 8.360 nan 0.000 0.453 35 E N 0.484 120.587 120.200 -0.163 0.000 2.160 35 E HA -0.162 4.188 4.350 0.001 0.000 0.195 35 E C 2.295 178.851 176.600 -0.073 0.000 0.991 35 E CA 0.492 56.820 56.400 -0.119 0.000 0.810 35 E CB -0.731 28.899 29.700 -0.116 0.000 0.742 35 E HN 0.265 nan 8.360 nan 0.000 0.466 36 c N 1.282 119.845 118.600 -0.062 0.000 2.398 36 c HA -0.180 4.390 4.570 0.001 0.000 0.276 36 c C 2.197 176.262 174.090 -0.043 0.000 1.222 36 c CA 1.016 57.317 56.329 -0.046 0.000 1.746 36 c CB -1.049 41.442 42.510 -0.031 0.000 2.039 36 c HN 0.433 nan 8.230 nan 0.000 0.470 37 D N 0.310 120.685 120.400 -0.041 0.000 2.218 37 D HA -0.221 4.420 4.640 0.001 0.000 0.194 37 D C 2.060 178.341 176.300 -0.033 0.000 1.007 37 D CA 1.483 55.463 54.000 -0.034 0.000 0.879 37 D CB -0.434 40.344 40.800 -0.035 0.000 0.918 37 D HN 0.678 nan 8.370 nan 0.000 0.449 38 R N 0.810 121.287 120.500 -0.038 0.000 2.377 38 R HA -0.084 4.256 4.340 0.001 0.000 0.207 38 R C 0.746 177.027 176.300 -0.031 0.000 1.075 38 R CA 0.794 56.874 56.100 -0.033 0.000 1.035 38 R CB -0.492 29.787 30.300 -0.034 0.000 0.857 38 R HN 0.317 nan 8.270 nan 0.000 0.475 39 L N -2.841 118.362 121.223 -0.034 0.000 3.066 39 L HA 0.592 4.933 4.340 0.001 0.000 0.265 39 L C 0.219 177.071 176.870 -0.030 0.000 1.232 39 L CA 0.067 54.886 54.840 -0.035 0.000 1.031 39 L CB 0.455 42.486 42.059 -0.046 0.000 1.379 39 L HN 0.223 nan 8.230 nan 0.000 0.563 40 G N -0.201 108.584 108.800 -0.025 0.000 2.722 40 G HA2 -0.133 3.828 3.960 0.001 0.000 0.686 40 G HA3 -0.133 3.828 3.960 0.001 0.000 0.686 40 G C -2.742 172.148 174.900 -0.017 0.000 1.282 40 G CA -0.603 44.485 45.100 -0.020 0.000 0.817 40 G HN 0.276 nan 8.290 nan 0.000 0.605 41 P HA 0.363 nan 4.420 nan 0.000 0.271 41 P C 1.502 178.798 177.300 -0.007 0.000 1.238 41 P CA 1.846 64.941 63.100 -0.009 0.000 0.794 41 P CB 0.418 32.115 31.700 -0.006 0.000 0.959 42 G N 0.024 108.823 108.800 -0.002 0.000 3.163 42 G HA2 -0.413 3.548 3.960 0.001 0.000 0.227 42 G HA3 -0.413 3.548 3.960 0.001 0.000 0.227 42 G C 1.056 175.957 174.900 0.001 0.000 1.300 42 G CA 0.897 45.998 45.100 0.002 0.000 0.867 42 G HN 0.533 nan 8.290 nan 0.000 0.533 43 M N 1.659 121.253 119.600 -0.010 0.000 2.394 43 M HA 0.639 5.120 4.480 0.001 0.000 0.266 43 M C 2.647 178.931 176.300 -0.027 0.000 1.098 43 M CA 2.290 57.577 55.300 -0.023 0.000 1.149 43 M CB -0.351 32.227 32.600 -0.035 0.000 1.369 43 M HN 0.848 nan 8.290 nan 0.000 0.450 44 A N -0.200 122.607 122.820 -0.021 0.000 1.969 44 A HA -0.131 4.189 4.320 0.001 0.000 0.218 44 A C 1.841 179.425 177.584 -0.001 0.000 1.169 44 A CA 1.823 53.848 52.037 -0.020 0.000 0.635 44 A CB -0.868 18.120 19.000 -0.020 0.000 0.810 44 A HN 0.546 nan 8.150 nan 0.000 0.445 45 D N -0.443 119.963 120.400 0.011 0.000 2.144 45 D HA -0.112 4.529 4.640 0.001 0.000 0.200 45 D C 1.698 178.035 176.300 0.061 0.000 0.978 45 D CA 1.159 55.176 54.000 0.029 0.000 0.833 45 D CB -0.135 40.680 40.800 0.026 0.000 0.961 45 D HN 0.422 nan 8.370 nan 0.000 0.470 46 I N 0.803 121.416 120.570 0.071 0.000 2.353 46 I HA -0.169 4.001 4.170 0.001 0.000 0.248 46 I C 2.495 178.738 176.117 0.209 0.000 1.119 46 I CA 0.612 62.008 61.300 0.159 0.000 1.417 46 I CB -0.338 37.755 38.000 0.154 0.000 1.078 46 I HN 0.051 nan 8.210 nan 0.000 0.421 47 c N 1.129 119.754 118.600 0.042 0.000 2.413 47 c HA -0.224 4.346 4.570 0.001 0.000 0.276 47 c C 2.794 176.938 174.090 0.090 0.000 1.236 47 c CA 1.508 57.829 56.329 -0.013 0.000 1.735 47 c CB -1.196 41.277 42.510 -0.063 0.000 2.031 47 c HN 0.474 nan 8.230 nan 0.000 0.474 48 K N 0.611 121.054 120.400 0.071 0.000 2.063 48 K HA -0.125 4.196 4.320 0.001 0.000 0.208 48 K C 1.850 178.517 176.600 0.112 0.000 1.048 48 K CA 1.871 58.200 56.287 0.069 0.000 0.928 48 K CB -0.346 32.178 32.500 0.040 0.000 0.713 48 K HN 0.588 nan 8.250 nan 0.000 0.442 49 N N 0.407 119.194 118.700 0.144 0.000 2.120 49 N HA -0.161 4.580 4.740 0.001 0.000 0.188 49 N C 1.815 177.434 175.510 0.181 0.000 1.024 49 N CA 1.368 54.498 53.050 0.135 0.000 0.852 49 N CB -0.446 38.114 38.487 0.122 0.000 1.003 49 N HN 0.221 nan 8.380 nan 0.000 0.424 50 Y N 1.723 122.077 120.300 0.089 0.000 2.145 50 Y HA -0.022 4.528 4.550 0.001 0.000 0.286 50 Y C 2.429 178.440 175.900 0.186 0.000 1.145 50 Y CA 0.823 59.014 58.100 0.152 0.000 1.148 50 Y CB -0.500 37.960 38.460 -0.001 0.000 0.981 50 Y HN 0.001 nan 8.280 nan 0.000 0.507 51 I N -1.507 119.215 120.570 0.254 0.000 2.208 51 I HA -0.348 3.823 4.170 0.001 0.000 0.245 51 I C 2.638 178.844 176.117 0.150 0.000 1.097 51 I CA 1.730 63.130 61.300 0.166 0.000 1.363 51 I CB -0.538 37.519 38.000 0.094 0.000 1.051 51 I HN 0.145 nan 8.210 nan 0.000 0.413 52 S N 0.133 115.906 115.700 0.123 0.000 2.371 52 S HA -0.192 4.279 4.470 0.001 0.000 0.224 52 S C 1.997 176.639 174.600 0.070 0.000 1.029 52 S CA 1.335 59.582 58.200 0.079 0.000 0.978 52 S CB -0.054 63.179 63.200 0.055 0.000 0.833 52 S HN 0.439 nan 8.310 nan 0.000 0.466 53 Q N -1.040 118.808 119.800 0.080 0.000 2.049 53 Q HA -0.057 4.284 4.340 0.001 0.000 0.198 53 Q C 1.792 177.757 176.000 -0.059 0.000 0.971 53 Q CA 1.637 57.431 55.803 -0.014 0.000 0.833 53 Q CB -0.249 28.444 28.738 -0.076 0.000 0.896 53 Q HN 0.653 nan 8.270 nan 0.000 0.434 54 Y N 0.443 120.745 120.300 0.003 0.000 2.395 54 Y HA -0.140 4.411 4.550 0.000 0.000 0.293 54 Y C 2.779 178.698 175.900 0.032 0.000 1.123 54 Y CA 1.189 59.301 58.100 0.021 0.000 1.227 54 Y CB -0.163 38.326 38.460 0.049 0.000 1.012 54 Y HN 0.170 nan 8.280 nan 0.000 0.552 55 S N -0.337 115.466 115.700 0.171 0.000 2.383 55 S HA -0.225 4.246 4.470 0.001 0.000 0.227 55 S C 1.923 176.568 174.600 0.075 0.000 1.026 55 S CA 1.250 59.519 58.200 0.115 0.000 0.981 55 S CB -0.484 62.771 63.200 0.092 0.000 0.818 55 S HN 0.593 nan 8.310 nan 0.000 0.472 56 E N 1.286 121.515 120.200 0.048 0.000 2.051 56 E HA -0.124 4.227 4.350 0.001 0.000 0.192 56 E C 2.011 178.621 176.600 0.017 0.000 0.991 56 E CA 1.482 57.898 56.400 0.027 0.000 0.799 56 E CB -0.306 29.397 29.700 0.005 0.000 0.748 56 E HN 0.678 nan 8.360 nan 0.000 0.449 57 I N 0.934 121.496 120.570 -0.014 0.000 2.179 57 I HA -0.254 3.917 4.170 0.001 0.000 0.242 57 I C 2.634 178.763 176.117 0.020 0.000 1.088 57 I CA 1.044 62.327 61.300 -0.028 0.000 1.357 57 I CB -0.399 37.535 38.000 -0.112 0.000 1.051 57 I HN 0.185 nan 8.210 nan 0.000 0.409 58 A N 1.123 123.973 122.820 0.050 0.000 1.877 58 A HA -0.149 4.172 4.320 0.001 0.000 0.216 58 A C 2.304 179.933 177.584 0.076 0.000 1.186 58 A CA 1.453 53.535 52.037 0.075 0.000 0.620 58 A CB -0.799 18.263 19.000 0.103 0.000 0.822 58 A HN 0.374 nan 8.150 nan 0.000 0.443 59 I N -0.705 119.911 120.570 0.076 0.000 2.286 59 I HA -0.300 3.870 4.170 0.001 0.000 0.248 59 I C 2.794 178.954 176.117 0.072 0.000 1.115 59 I CA 1.414 62.761 61.300 0.078 0.000 1.392 59 I CB -0.432 37.620 38.000 0.086 0.000 1.065 59 I HN 0.444 nan 8.210 nan 0.000 0.418 60 Q N 0.235 120.079 119.800 0.074 0.000 2.050 60 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 60 Q C 2.368 178.471 176.000 0.170 0.000 0.980 60 Q CA 1.658 57.522 55.803 0.101 0.000 0.840 60 Q CB -0.095 28.688 28.738 0.075 0.000 0.898 60 Q HN 0.520 nan 8.270 nan 0.000 0.424 61 M N -0.528 119.150 119.600 0.130 0.000 2.132 61 M HA -0.147 4.334 4.480 0.001 0.000 0.263 61 M C 2.178 178.567 176.300 0.149 0.000 1.065 61 M CA 1.301 56.692 55.300 0.152 0.000 1.122 61 M CB -0.202 32.446 32.600 0.080 0.000 1.365 61 M HN 0.266 nan 8.290 nan 0.000 0.411 62 M N -0.285 119.369 119.600 0.090 0.000 2.267 62 M HA -0.178 4.303 4.480 0.001 0.000 0.263 62 M C 1.672 177.972 176.300 -0.001 0.000 1.063 62 M CA 1.116 56.449 55.300 0.054 0.000 1.090 62 M CB -0.255 32.377 32.600 0.053 0.000 1.392 62 M HN 0.251 nan 8.290 nan 0.000 0.422 63 M N -0.957 118.608 119.600 -0.060 0.000 2.686 63 M HA -0.080 4.401 4.480 0.001 0.000 0.246 63 M C 0.767 176.770 176.300 -0.495 0.000 1.096 63 M CA 1.289 56.441 55.300 -0.246 0.000 1.076 63 M CB -1.050 31.376 32.600 -0.289 0.000 1.504 63 M HN 0.265 nan 8.290 nan 0.000 0.524 64 H N -1.630 117.447 119.070 0.012 0.000 2.785 64 H HA 0.438 4.995 4.556 0.003 0.000 0.268 64 H C -0.105 175.229 175.328 0.010 0.000 1.153 64 H CA 0.030 56.083 56.048 0.009 0.000 1.111 64 H CB 0.582 30.349 29.762 0.008 0.000 1.633 64 H HN 0.307 nan 8.280 nan 0.000 0.576 65 M N 0.794 120.428 119.600 0.056 0.000 2.591 65 M HA 0.272 4.753 4.480 0.001 0.000 0.306 65 M C -0.158 176.155 176.300 0.022 0.000 1.190 65 M CA -0.663 54.666 55.300 0.048 0.000 0.889 65 M CB 3.041 35.673 32.600 0.053 0.000 1.728 65 M HN -0.080 nan 8.290 nan 0.000 0.458 66 Q N 1.546 121.360 119.800 0.023 0.000 2.373 66 Q HA 0.127 4.467 4.340 0.001 0.000 0.255 66 Q C -1.716 174.296 176.000 0.020 0.000 0.980 66 Q CA -1.494 54.318 55.803 0.015 0.000 0.882 66 Q CB 0.652 29.400 28.738 0.017 0.000 1.249 66 Q HN 0.312 nan 8.270 nan 0.000 0.438 67 P HA -0.257 nan 4.420 nan 0.000 0.216 67 P C 0.929 178.251 177.300 0.036 0.000 1.153 67 P CA 1.446 64.560 63.100 0.023 0.000 0.858 67 P CB 0.201 31.909 31.700 0.013 0.000 0.789 68 K N -0.139 120.279 120.400 0.031 0.000 2.063 68 K HA -0.205 4.116 4.320 0.001 0.000 0.208 68 K C 1.948 178.572 176.600 0.040 0.000 1.048 68 K CA 1.351 57.660 56.287 0.037 0.000 0.928 68 K CB -0.220 32.297 32.500 0.028 0.000 0.713 68 K HN -0.002 nan 8.250 nan 0.000 0.442 69 E N 0.633 120.853 120.200 0.034 0.000 2.150 69 E HA -0.142 4.209 4.350 0.001 0.000 0.193 69 E C 2.023 178.646 176.600 0.038 0.000 0.985 69 E CA 0.880 57.299 56.400 0.032 0.000 0.814 69 E CB -0.078 29.640 29.700 0.029 0.000 0.752 69 E HN 0.437 nan 8.360 nan 0.000 0.466 70 I N 0.184 120.781 120.570 0.046 0.000 2.252 70 I HA -0.277 3.894 4.170 0.001 0.000 0.245 70 I C 2.362 178.519 176.117 0.068 0.000 1.102 70 I CA 0.655 61.988 61.300 0.054 0.000 1.385 70 I CB -0.177 37.859 38.000 0.060 0.000 1.064 70 I HN 0.106 nan 8.210 nan 0.000 0.414 71 c N 0.635 119.288 118.600 0.088 0.000 2.435 71 c HA -0.029 4.541 4.570 0.001 0.000 0.279 71 c C 3.092 177.231 174.090 0.082 0.000 1.321 71 c CA 0.816 57.227 56.329 0.138 0.000 1.752 71 c CB -1.141 41.463 42.510 0.158 0.000 1.959 71 c HN 0.575 nan 8.230 nan 0.000 0.500 72 A N -0.098 122.752 122.820 0.050 0.000 2.014 72 A HA -0.030 4.291 4.320 0.001 0.000 0.218 72 A C 1.984 179.563 177.584 -0.008 0.000 1.163 72 A CA 1.047 53.097 52.037 0.022 0.000 0.652 72 A CB -0.437 18.577 19.000 0.023 0.000 0.808 72 A HN 0.478 nan 8.150 nan 0.000 0.449 73 L N -0.207 121.015 121.223 -0.002 0.000 2.027 73 L HA -0.067 4.274 4.340 0.001 0.000 0.206 73 L C 2.294 179.131 176.870 -0.056 0.000 1.074 73 L CA 1.786 56.618 54.840 -0.014 0.000 0.745 73 L CB -0.345 41.719 42.059 0.008 0.000 0.898 73 L HN 0.146 nan 8.230 nan 0.000 0.433 74 V N -0.170 119.694 119.914 -0.084 0.000 2.809 74 V HA 0.126 4.247 4.120 0.001 0.000 0.256 74 V C 1.814 177.684 176.094 -0.373 0.000 1.080 74 V CA 1.193 63.369 62.300 -0.206 0.000 1.102 74 V CB -0.727 30.973 31.823 -0.205 0.000 0.705 74 V HN 0.752 nan 8.190 nan 0.000 0.475 75 G N -1.111 107.525 108.800 -0.274 0.000 2.184 75 G HA2 -0.256 3.704 3.960 0.001 0.000 0.206 75 G HA3 -0.256 3.704 3.960 0.001 0.000 0.206 75 G C 0.524 175.295 174.900 -0.215 0.000 0.995 75 G CA 0.177 45.125 45.100 -0.252 0.000 0.651 75 G HN 0.456 nan 8.290 nan 0.000 0.511 76 F N 0.288 120.246 119.950 0.013 0.000 2.615 76 F HA 0.301 4.830 4.527 0.004 0.000 0.297 76 F C 1.662 177.468 175.800 0.010 0.000 1.124 76 F CA 0.217 58.224 58.000 0.011 0.000 1.451 76 F CB 0.358 39.366 39.000 0.013 0.000 1.103 76 F HN 0.264 nan 8.300 nan 0.000 0.569 77 c N 0.087 118.783 118.600 0.159 0.000 2.779 77 c HA 0.566 5.137 4.570 0.001 0.000 0.314 77 c C -0.488 173.635 174.090 0.054 0.000 1.231 77 c CA -0.820 55.568 56.329 0.098 0.000 1.652 77 c CB 1.565 44.127 42.510 0.086 0.000 2.198 77 c HN 0.419 nan 8.230 nan 0.000 0.483 78 D N 0.000 120.425 120.400 0.042 0.000 6.856 78 D HA 0.000 4.641 4.640 0.001 0.000 0.175 78 D CA 0.000 54.016 54.000 0.027 0.000 0.868 78 D CB 0.000 40.810 40.800 0.018 0.000 0.688 78 D HN 0.000 nan 8.370 nan 0.000 0.683