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 3i9d_1_U DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.585 176.600 -0.025 0.000 0.000 19 K CA 0.000 56.276 56.287 -0.018 0.000 0.000 19 K CB 0.000 32.490 32.500 -0.016 0.000 0.000 20 A N 0.903 123.708 122.820 -0.024 0.000 6.643 20 A HA -0.130 4.190 4.320 -0.000 0.000 0.230 20 A C -1.153 176.412 177.584 -0.032 0.000 2.273 20 A CA 0.891 52.910 52.037 -0.030 0.000 0.690 20 A CB -0.477 18.498 19.000 -0.042 0.000 0.908 20 A HN 0.106 nan 8.150 nan 0.000 0.366 21 K N -0.944 119.433 120.400 -0.039 0.000 2.690 21 K HA 0.454 4.774 4.320 -0.000 0.000 0.264 21 K C 0.732 177.294 176.600 -0.063 0.000 1.040 21 K CA -0.237 56.028 56.287 -0.037 0.000 0.946 21 K CB 1.497 33.996 32.500 -0.002 0.000 1.268 21 K HN 0.954 nan 8.250 nan 0.000 0.473 22 V N 1.658 121.482 119.914 -0.151 0.000 2.295 22 V HA -0.448 3.672 4.120 -0.000 0.000 0.262 22 V C 2.357 178.388 176.094 -0.104 0.000 1.098 22 V CA 2.559 64.685 62.300 -0.291 0.000 1.095 22 V CB -0.662 30.680 31.823 -0.801 0.000 0.704 22 V HN 0.778 nan 8.190 nan 0.000 0.454 23 K N 1.687 122.134 120.400 0.079 0.000 2.020 23 K HA -0.123 4.197 4.320 -0.000 0.000 0.212 23 K C 1.354 177.991 176.600 0.062 0.000 1.050 23 K CA 1.975 58.420 56.287 0.264 0.000 0.929 23 K CB -0.639 32.014 32.500 0.256 0.000 0.714 23 K HN 0.552 nan 8.250 nan 0.000 0.443 24 A N 0.271 123.098 122.820 0.011 0.000 3.135 24 A HA 0.251 4.571 4.320 -0.000 0.000 0.253 24 A C -0.355 177.193 177.584 -0.060 0.000 1.638 24 A CA 0.087 52.105 52.037 -0.032 0.000 1.295 24 A CB -0.349 18.642 19.000 -0.014 0.000 1.106 24 A HN 0.338 nan 8.150 nan 0.000 0.648 25 T N 0.192 114.690 114.554 -0.092 0.000 3.839 25 T HA 0.379 4.729 4.350 -0.000 0.000 0.319 25 T C -0.578 174.050 174.700 -0.119 0.000 0.904 25 T CA 0.204 62.248 62.100 -0.094 0.000 0.986 25 T CB -0.902 67.912 68.868 -0.090 0.000 1.188 25 T HN 0.867 nan 8.240 nan 0.000 0.550 26 L N -2.778 118.336 121.223 -0.181 0.000 2.940 26 L HA 0.793 5.133 4.340 -0.000 0.000 0.247 26 L C 0.374 177.031 176.870 -0.354 0.000 0.970 26 L CA -1.442 53.256 54.840 -0.236 0.000 1.003 26 L CB 0.086 42.006 42.059 -0.231 0.000 1.552 26 L HN 0.053 nan 8.230 nan 0.000 0.432 27 G N 0.802 109.442 108.800 -0.265 0.000 2.466 27 G HA2 0.137 4.097 3.960 -0.000 0.000 0.204 27 G HA3 0.137 4.097 3.960 -0.000 0.000 0.204 27 G C -0.154 174.528 174.900 -0.363 0.000 1.600 27 G CA -0.244 44.713 45.100 -0.239 0.000 1.038 27 G HN 0.802 nan 8.290 nan 0.000 0.515 28 E N 0.176 120.269 120.200 -0.178 0.000 2.383 28 E HA 0.456 4.806 4.350 -0.000 0.000 0.264 28 E C -0.643 175.983 176.600 0.043 0.000 1.050 28 E CA 0.317 56.681 56.400 -0.059 0.000 0.896 28 E CB 0.672 30.390 29.700 0.031 0.000 0.982 28 E HN 0.416 nan 8.360 nan 0.000 0.424 29 F N -0.620 119.345 119.950 0.025 0.000 2.672 29 F HA 0.256 4.783 4.527 -0.000 0.000 0.311 29 F C -0.814 174.988 175.800 0.004 0.000 1.113 29 F CA -1.522 56.490 58.000 0.021 0.000 0.996 29 F CB 1.209 40.237 39.000 0.047 0.000 1.286 29 F HN 0.194 nan 8.300 nan 0.000 0.441 30 D N 4.864 125.344 120.400 0.134 0.000 2.383 30 D HA 0.143 4.783 4.640 -0.000 0.000 0.245 30 D C 0.957 177.159 176.300 -0.163 0.000 1.263 30 D CA -0.277 53.717 54.000 -0.010 0.000 0.936 30 D CB 1.094 41.892 40.800 -0.003 0.000 1.053 30 D HN 0.747 nan 8.370 nan 0.000 0.507 31 L N 1.642 122.676 121.223 -0.314 0.000 2.737 31 L HA 0.246 4.586 4.340 -0.000 0.000 0.246 31 L C 1.367 178.078 176.870 -0.264 0.000 1.153 31 L CA 0.174 54.736 54.840 -0.463 0.000 0.920 31 L CB -0.000 41.715 42.059 -0.574 0.000 1.090 31 L HN 0.086 nan 8.230 nan 0.000 0.430 32 R N -0.364 120.047 120.500 -0.148 0.000 2.469 32 R HA 0.119 4.459 4.340 -0.000 0.000 0.250 32 R C 0.065 176.372 176.300 0.011 0.000 0.909 32 R CA -0.256 55.806 56.100 -0.065 0.000 1.050 32 R CB 0.440 30.718 30.300 -0.037 0.000 1.256 32 R HN 0.354 nan 8.270 nan 0.000 0.550 33 D N 0.359 120.739 120.400 -0.035 0.000 2.339 33 D HA -0.089 4.551 4.640 -0.000 0.000 0.256 33 D C -0.113 176.156 176.300 -0.052 0.000 1.214 33 D CA -0.229 53.736 54.000 -0.059 0.000 0.877 33 D CB 0.608 41.348 40.800 -0.100 0.000 1.111 33 D HN 0.317 nan 8.370 nan 0.000 0.478 34 Y N 2.113 122.379 120.300 -0.057 0.000 2.718 34 Y HA 0.435 4.985 4.550 -0.000 0.000 0.322 34 Y C 1.140 177.019 175.900 -0.035 0.000 1.122 34 Y CA -0.516 57.550 58.100 -0.055 0.000 1.348 34 Y CB 0.202 38.631 38.460 -0.051 0.000 1.174 34 Y HN 0.243 nan 8.280 nan 0.000 0.523 35 R N 0.382 120.694 120.500 -0.313 0.000 2.444 35 R HA 0.094 4.434 4.340 -0.000 0.000 0.201 35 R C -0.370 175.866 176.300 -0.107 0.000 0.861 35 R CA 0.271 56.227 56.100 -0.239 0.000 1.034 35 R CB 0.151 30.235 30.300 -0.360 0.000 1.347 35 R HN 0.467 nan 8.270 nan 0.000 0.659 36 N N 1.361 120.011 118.700 -0.084 0.000 2.402 36 N HA 0.064 4.804 4.740 -0.000 0.000 0.252 36 N C 0.959 176.472 175.510 0.005 0.000 1.118 36 N CA -0.112 52.921 53.050 -0.028 0.000 0.945 36 N CB 1.076 39.559 38.487 -0.008 0.000 1.147 36 N HN -0.251 nan 8.380 nan 0.000 0.495 37 V N 1.893 121.813 119.914 0.011 0.000 2.214 37 V HA -0.301 3.819 4.120 -0.000 0.000 0.244 37 V C 2.110 178.237 176.094 0.055 0.000 1.045 37 V CA 1.732 64.049 62.300 0.028 0.000 0.993 37 V CB -0.585 31.251 31.823 0.022 0.000 0.633 37 V HN 0.661 nan 8.190 nan 0.000 0.449 38 E N 0.260 120.490 120.200 0.050 0.000 2.196 38 E HA -0.286 4.064 4.350 -0.000 0.000 0.222 38 E C 2.212 178.875 176.600 0.104 0.000 1.072 38 E CA 2.086 58.522 56.400 0.061 0.000 0.902 38 E CB -1.051 28.675 29.700 0.044 0.000 0.780 38 E HN 0.535 nan 8.360 nan 0.000 0.467 39 V N 1.480 121.472 119.914 0.130 0.000 2.231 39 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 39 V C 2.663 178.956 176.094 0.332 0.000 1.054 39 V CA 2.148 64.588 62.300 0.234 0.000 1.015 39 V CB -0.740 31.225 31.823 0.236 0.000 0.638 39 V HN 0.172 nan 8.190 nan 0.000 0.444 40 L N -0.345 121.014 121.223 0.227 0.000 2.056 40 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 40 L C 2.540 179.571 176.870 0.268 0.000 1.078 40 L CA 1.758 56.743 54.840 0.241 0.000 0.749 40 L CB -0.665 41.424 42.059 0.049 0.000 0.901 40 L HN 0.279 nan 8.230 nan 0.000 0.433 41 K N 0.561 121.050 120.400 0.148 0.000 2.442 41 K HA -0.158 4.162 4.320 -0.000 0.000 0.200 41 K C 1.911 178.567 176.600 0.094 0.000 1.045 41 K CA 1.047 57.393 56.287 0.098 0.000 0.937 41 K CB 0.053 32.588 32.500 0.058 0.000 0.757 41 K HN 0.240 nan 8.250 nan 0.000 0.474 42 R N -0.905 119.668 120.500 0.120 0.000 2.310 42 R HA 0.013 4.353 4.340 -0.000 0.000 0.202 42 R C 0.491 176.689 176.300 -0.170 0.000 0.933 42 R CA 0.286 56.369 56.100 -0.027 0.000 1.054 42 R CB 0.212 30.463 30.300 -0.082 0.000 0.985 42 R HN 0.168 nan 8.270 nan 0.000 0.489 43 F N -0.262 119.700 119.950 0.020 0.000 2.678 43 F HA 0.206 4.733 4.527 -0.000 0.000 0.305 43 F C -0.080 175.718 175.800 -0.004 0.000 1.090 43 F CA -0.231 57.775 58.000 0.010 0.000 1.272 43 F CB 0.604 39.601 39.000 -0.005 0.000 1.060 43 F HN -0.179 nan 8.300 nan 0.000 0.576 44 L N -0.270 121.024 121.223 0.119 0.000 2.329 44 L HA 0.390 4.730 4.340 -0.000 0.000 0.279 44 L C 0.713 177.601 176.870 0.030 0.000 1.014 44 L CA -0.896 53.984 54.840 0.065 0.000 0.814 44 L CB 1.414 43.500 42.059 0.045 0.000 1.257 44 L HN 0.004 nan 8.230 nan 0.000 0.424 45 S N 0.909 116.623 115.700 0.023 0.000 2.589 45 S HA -0.008 4.462 4.470 -0.000 0.000 0.256 45 S C 1.162 175.769 174.600 0.011 0.000 1.383 45 S CA 0.425 58.632 58.200 0.012 0.000 0.983 45 S CB 0.261 63.469 63.200 0.014 0.000 0.908 45 S HN 0.777 nan 8.310 nan 0.000 0.572 46 E N 0.252 120.456 120.200 0.007 0.000 2.110 46 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 46 E C 1.669 178.277 176.600 0.014 0.000 0.988 46 E CA 1.585 57.991 56.400 0.009 0.000 0.804 46 E CB -1.162 28.542 29.700 0.006 0.000 0.745 46 E HN 0.860 nan 8.360 nan 0.000 0.458 47 T N -3.547 111.016 114.554 0.015 0.000 3.155 47 T HA 0.227 4.577 4.350 -0.000 0.000 0.264 47 T C 1.608 176.322 174.700 0.024 0.000 1.160 47 T CA 0.601 62.713 62.100 0.020 0.000 1.075 47 T CB -0.118 68.762 68.868 0.020 0.000 0.921 47 T HN 0.589 nan 8.240 nan 0.000 0.533 48 G N 1.161 109.973 108.800 0.019 0.000 2.254 48 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.225 48 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.225 48 G C 0.148 175.051 174.900 0.006 0.000 1.003 48 G CA -0.098 45.010 45.100 0.014 0.000 0.622 48 G HN 0.677 nan 8.290 nan 0.000 0.507 49 K N 0.302 120.712 120.400 0.015 0.000 2.397 49 K HA 0.382 4.702 4.320 -0.000 0.000 0.265 49 K C 0.401 177.011 176.600 0.016 0.000 0.982 49 K CA -0.289 56.007 56.287 0.014 0.000 0.931 49 K CB 0.680 33.192 32.500 0.020 0.000 0.943 49 K HN 0.156 nan 8.250 nan 0.000 0.501 50 I N 1.988 122.566 120.570 0.014 0.000 2.634 50 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 50 I C 0.370 176.515 176.117 0.046 0.000 1.124 50 I CA 0.272 61.589 61.300 0.030 0.000 1.417 50 I CB 0.204 38.212 38.000 0.012 0.000 1.396 50 I HN 0.318 nan 8.210 nan 0.000 0.571 51 L N 8.165 129.436 121.223 0.079 0.000 2.349 51 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 51 L C -1.735 175.174 176.870 0.065 0.000 1.115 51 L CA -1.649 53.231 54.840 0.068 0.000 0.820 51 L CB 0.300 42.403 42.059 0.073 0.000 1.135 51 L HN 0.478 nan 8.230 nan 0.000 0.445 52 P HA -0.047 nan 4.420 nan 0.000 0.270 52 P C 0.131 177.460 177.300 0.048 0.000 1.221 52 P CA -0.199 62.924 63.100 0.037 0.000 0.788 52 P CB 0.808 32.524 31.700 0.026 0.000 0.904 53 R N 1.519 122.044 120.500 0.042 0.000 2.081 53 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 53 R C 2.122 178.448 176.300 0.043 0.000 1.131 53 R CA 1.283 57.412 56.100 0.047 0.000 0.960 53 R CB -0.369 29.952 30.300 0.034 0.000 0.856 53 R HN 0.462 nan 8.270 nan 0.000 0.436 54 R N 1.012 121.530 120.500 0.030 0.000 2.416 54 R HA -0.107 4.233 4.340 -0.000 0.000 0.207 54 R C 0.127 176.439 176.300 0.020 0.000 1.220 54 R CA 1.206 57.319 56.100 0.023 0.000 1.194 54 R CB -0.386 29.924 30.300 0.017 0.000 0.892 54 R HN 0.312 nan 8.270 nan 0.000 0.481 55 R N -1.671 118.844 120.500 0.025 0.000 2.470 55 R HA 0.050 4.390 4.340 -0.000 0.000 0.312 55 R C -0.206 176.099 176.300 0.008 0.000 0.760 55 R CA 0.279 56.386 56.100 0.011 0.000 0.970 55 R CB -0.323 29.977 30.300 0.001 0.000 1.480 55 R HN 0.177 nan 8.270 nan 0.000 0.586 56 T N -5.425 109.155 114.554 0.044 0.000 3.254 56 T HA 0.411 4.761 4.350 -0.000 0.000 0.267 56 T C 1.568 176.335 174.700 0.112 0.000 0.946 56 T CA 0.626 62.773 62.100 0.079 0.000 0.991 56 T CB 0.864 69.857 68.868 0.209 0.000 1.205 56 T HN 0.545 nan 8.240 nan 0.000 0.494 57 G N 1.935 110.792 108.800 0.094 0.000 2.358 57 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.224 57 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.224 57 G C -0.017 174.942 174.900 0.099 0.000 1.073 57 G CA -0.175 44.977 45.100 0.086 0.000 0.635 57 G HN 0.688 nan 8.290 nan 0.000 0.509 58 L N 2.679 123.986 121.223 0.140 0.000 2.811 58 L HA 0.244 4.584 4.340 -0.000 0.000 0.304 58 L C 1.715 178.621 176.870 0.059 0.000 1.227 58 L CA 1.089 55.991 54.840 0.103 0.000 0.880 58 L CB -0.139 41.967 42.059 0.078 0.000 1.169 58 L HN 0.836 nan 8.230 nan 0.000 0.498 59 S N 2.587 118.313 115.700 0.044 0.000 2.617 59 S HA 0.429 4.899 4.470 -0.000 0.000 0.255 59 S C 1.401 176.010 174.600 0.016 0.000 1.318 59 S CA -0.241 57.976 58.200 0.029 0.000 0.978 59 S CB 0.644 63.859 63.200 0.025 0.000 0.961 59 S HN 0.752 nan 8.310 nan 0.000 0.582 60 A N 1.292 124.118 122.820 0.011 0.000 1.842 60 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 60 A C 2.160 179.741 177.584 -0.005 0.000 1.206 60 A CA 2.229 54.269 52.037 0.004 0.000 0.630 60 A CB -1.384 17.619 19.000 0.004 0.000 0.839 60 A HN 0.972 nan 8.150 nan 0.000 0.447 61 K N -0.320 120.077 120.400 -0.006 0.000 2.280 61 K HA -0.173 4.147 4.320 -0.000 0.000 0.202 61 K C 1.763 178.348 176.600 -0.026 0.000 1.047 61 K CA 1.659 57.937 56.287 -0.014 0.000 0.942 61 K CB -0.111 32.383 32.500 -0.010 0.000 0.739 61 K HN 0.700 nan 8.250 nan 0.000 0.457 62 E N -0.180 120.006 120.200 -0.024 0.000 2.057 62 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 62 E C 1.987 178.546 176.600 -0.069 0.000 0.969 62 E CA 0.602 56.974 56.400 -0.047 0.000 0.812 62 E CB -0.036 29.649 29.700 -0.025 0.000 0.777 62 E HN 0.196 nan 8.360 nan 0.000 0.455 63 Q N 1.850 121.627 119.800 -0.038 0.000 2.096 63 Q HA -0.237 4.103 4.340 -0.000 0.000 0.208 63 Q C 1.857 177.820 176.000 -0.062 0.000 0.993 63 Q CA 1.847 57.628 55.803 -0.038 0.000 0.862 63 Q CB -0.069 28.668 28.738 -0.002 0.000 0.915 63 Q HN 0.101 nan 8.270 nan 0.000 0.416 64 R N -0.251 120.219 120.500 -0.049 0.000 2.151 64 R HA -0.138 4.202 4.340 -0.000 0.000 0.220 64 R C 2.472 178.726 176.300 -0.077 0.000 1.120 64 R CA 1.802 57.871 56.100 -0.051 0.000 0.882 64 R CB -1.013 29.264 30.300 -0.038 0.000 0.806 64 R HN 0.360 nan 8.270 nan 0.000 0.440 65 I N 1.211 121.734 120.570 -0.078 0.000 2.244 65 I HA -0.382 3.788 4.170 -0.000 0.000 0.252 65 I C 2.500 178.536 176.117 -0.136 0.000 1.062 65 I CA 1.204 62.448 61.300 -0.094 0.000 1.342 65 I CB -0.450 37.496 38.000 -0.090 0.000 1.031 65 I HN 0.263 nan 8.210 nan 0.000 0.433 66 L N 1.027 122.143 121.223 -0.179 0.000 1.948 66 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 66 L C 2.662 179.409 176.870 -0.204 0.000 1.074 66 L CA 2.438 57.116 54.840 -0.271 0.000 0.753 66 L CB -0.965 40.882 42.059 -0.354 0.000 0.888 66 L HN 0.182 nan 8.230 nan 0.000 0.432 67 A N -0.308 122.423 122.820 -0.148 0.000 1.873 67 A HA -0.348 3.972 4.320 -0.000 0.000 0.218 67 A C 2.351 179.880 177.584 -0.091 0.000 1.193 67 A CA 2.524 54.499 52.037 -0.103 0.000 0.629 67 A CB -0.941 18.020 19.000 -0.066 0.000 0.826 67 A HN 0.575 nan 8.150 nan 0.000 0.447 68 K N -0.153 120.197 120.400 -0.082 0.000 2.097 68 K HA -0.223 4.097 4.320 -0.000 0.000 0.214 68 K C 1.916 178.470 176.600 -0.078 0.000 1.052 68 K CA 2.967 59.211 56.287 -0.071 0.000 0.932 68 K CB -0.905 31.555 32.500 -0.067 0.000 0.716 68 K HN 0.629 nan 8.250 nan 0.000 0.455 69 T N -1.419 113.084 114.554 -0.085 0.000 3.014 69 T HA 0.085 4.435 4.350 -0.000 0.000 0.263 69 T C 2.034 176.700 174.700 -0.056 0.000 1.078 69 T CA 0.930 62.994 62.100 -0.061 0.000 1.135 69 T CB -0.301 68.548 68.868 -0.033 0.000 0.895 69 T HN 0.181 nan 8.240 nan 0.000 0.480 70 I N 1.198 121.711 120.570 -0.094 0.000 2.226 70 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 70 I C 2.758 178.814 176.117 -0.102 0.000 1.100 70 I CA 1.381 62.623 61.300 -0.097 0.000 1.374 70 I CB -0.305 37.629 38.000 -0.110 0.000 1.057 70 I HN 0.230 nan 8.210 nan 0.000 0.413 71 K N 0.594 120.934 120.400 -0.100 0.000 2.009 71 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 71 K C 2.256 178.806 176.600 -0.085 0.000 1.049 71 K CA 1.373 57.596 56.287 -0.107 0.000 0.929 71 K CB -0.153 32.308 32.500 -0.065 0.000 0.714 71 K HN 0.232 nan 8.250 nan 0.000 0.440 72 R N 0.268 120.726 120.500 -0.070 0.000 2.115 72 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 72 R C 2.419 178.708 176.300 -0.018 0.000 1.133 72 R CA 1.678 57.733 56.100 -0.075 0.000 0.935 72 R CB -0.702 29.501 30.300 -0.162 0.000 0.853 72 R HN 0.246 nan 8.270 nan 0.000 0.433 73 A N 1.637 124.467 122.820 0.018 0.000 1.917 73 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 73 A C 2.165 179.742 177.584 -0.012 0.000 1.182 73 A CA 1.755 53.820 52.037 0.047 0.000 0.633 73 A CB -0.520 18.499 19.000 0.032 0.000 0.819 73 A HN 0.346 nan 8.150 nan 0.000 0.448 74 R N -0.582 119.848 120.500 -0.116 0.000 2.120 74 R HA -0.012 4.328 4.340 -0.000 0.000 0.234 74 R C 1.876 178.182 176.300 0.009 0.000 1.123 74 R CA 1.467 57.419 56.100 -0.246 0.000 0.975 74 R CB -0.528 29.316 30.300 -0.759 0.000 0.866 74 R HN 0.565 nan 8.270 nan 0.000 0.446 75 I N 0.818 121.434 120.570 0.077 0.000 2.394 75 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 75 I C 1.421 177.614 176.117 0.126 0.000 1.136 75 I CA 0.745 62.151 61.300 0.176 0.000 1.425 75 I CB -0.038 38.028 38.000 0.109 0.000 1.079 75 I HN 0.115 nan 8.210 nan 0.000 0.425 76 L N 0.443 121.721 121.223 0.092 0.000 2.599 76 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 76 L C 1.826 178.748 176.870 0.086 0.000 1.141 76 L CA 1.166 56.059 54.840 0.089 0.000 0.877 76 L CB -1.656 40.467 42.059 0.106 0.000 1.009 76 L HN 0.496 nan 8.230 nan 0.000 0.447 77 G N -0.255 108.608 108.800 0.104 0.000 2.184 77 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 77 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 77 G C 1.229 176.168 174.900 0.066 0.000 0.975 77 G CA 0.698 45.860 45.100 0.103 0.000 0.642 77 G HN 0.405 nan 8.290 nan 0.000 0.536 78 L N -0.653 120.599 121.223 0.048 0.000 2.093 78 L HA 0.248 4.588 4.340 -0.000 0.000 0.208 78 L C 1.593 178.472 176.870 0.014 0.000 1.085 78 L CA 0.865 55.724 54.840 0.031 0.000 0.755 78 L CB -0.248 41.830 42.059 0.031 0.000 0.904 78 L HN 0.244 nan 8.230 nan 0.000 0.435 79 L N -0.918 120.297 121.223 -0.013 0.000 2.330 79 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 79 L C -2.362 174.461 176.870 -0.079 0.000 1.013 79 L CA -2.045 52.763 54.840 -0.052 0.000 0.816 79 L CB 1.483 43.484 42.059 -0.097 0.000 1.287 79 L HN -0.254 nan 8.230 nan 0.000 0.435 80 P HA 0.285 nan 4.420 nan 0.000 0.278 80 P C -0.276 176.945 177.300 -0.132 0.000 1.266 80 P CA -0.341 62.756 63.100 -0.006 0.000 0.807 80 P CB 0.776 32.494 31.700 0.030 0.000 1.094 81 F N -1.347 118.612 119.950 0.015 0.000 2.622 81 F HA 0.214 4.741 4.527 -0.000 0.000 0.288 81 F C 0.763 176.570 175.800 0.013 0.000 1.120 81 F CA 0.949 58.957 58.000 0.013 0.000 1.423 81 F CB 0.561 39.566 39.000 0.009 0.000 1.127 81 F HN 0.191 nan 8.300 nan 0.000 0.588 82 T N -0.640 114.014 114.554 0.167 0.000 2.722 82 T HA 0.365 4.715 4.350 -0.000 0.000 0.314 82 T C -1.789 172.956 174.700 0.076 0.000 1.675 82 T CA -1.030 61.129 62.100 0.099 0.000 1.003 82 T CB 2.494 71.421 68.868 0.098 0.000 1.602 82 T HN 0.065 nan 8.240 nan 0.000 0.496 83 E N 0.758 120.989 120.200 0.052 0.000 2.506 83 E HA 0.301 4.651 4.350 -0.000 0.000 0.308 83 E C -1.166 175.453 176.600 0.031 0.000 0.931 83 E CA -1.321 55.103 56.400 0.041 0.000 0.800 83 E CB 1.316 31.037 29.700 0.036 0.000 1.292 83 E HN 0.676 nan 8.360 nan 0.000 0.401 84 K N 1.762 122.179 120.400 0.028 0.000 2.611 84 K HA -0.026 4.294 4.320 -0.000 0.000 0.280 84 K C -0.064 176.546 176.600 0.018 0.000 0.964 84 K CA -0.370 55.930 56.287 0.021 0.000 1.029 84 K CB 0.555 33.066 32.500 0.019 0.000 0.862 84 K HN 0.411 nan 8.250 nan 0.000 0.501 85 L N 3.190 124.422 121.223 0.015 0.000 2.319 85 L HA 0.125 4.465 4.340 -0.000 0.000 0.280 85 L C -0.842 176.034 176.870 0.011 0.000 1.099 85 L CA -0.205 54.643 54.840 0.013 0.000 0.828 85 L CB 1.225 43.291 42.059 0.012 0.000 1.150 85 L HN 0.486 nan 8.230 nan 0.000 0.442 86 V N 5.618 125.537 119.914 0.009 0.000 2.617 86 V HA 0.584 4.704 4.120 -0.000 0.000 0.298 86 V C 0.058 176.155 176.094 0.006 0.000 1.048 86 V CA -1.102 61.202 62.300 0.008 0.000 0.964 86 V CB 1.284 33.111 31.823 0.008 0.000 1.004 86 V HN 0.757 nan 8.190 nan 0.000 0.466 87 R N 1.516 122.019 120.500 0.005 0.000 2.994 87 R HA -0.131 4.209 4.340 -0.000 0.000 0.267 87 R C -0.229 176.073 176.300 0.004 0.000 0.914 87 R CA 0.510 56.613 56.100 0.004 0.000 0.668 87 R CB -1.472 28.830 30.300 0.003 0.000 1.524 87 R HN 0.832 nan 8.270 nan 0.000 0.478 88 K N 0.000 120.403 120.400 0.004 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.004 0.000 0.838 88 K CB 0.000 32.503 32.500 0.005 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543