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 3pyq_1_R 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 0.000 176.590 176.600 -0.016 0.000 0.000 19 K CA 0.000 56.281 56.287 -0.010 0.000 0.000 19 K CB 0.000 32.494 32.500 -0.009 0.000 0.000 20 A N 1.874 124.683 122.820 -0.019 0.000 2.517 20 A HA 0.411 4.731 4.320 0.000 0.000 0.300 20 A C -1.526 176.037 177.584 -0.035 0.000 1.225 20 A CA -0.774 51.245 52.037 -0.031 0.000 0.883 20 A CB 0.437 19.413 19.000 -0.040 0.000 1.459 20 A HN -0.028 nan 8.150 nan 0.000 0.437 21 K N 1.682 122.066 120.400 -0.026 0.000 2.312 21 K HA 0.292 4.612 4.320 0.000 0.000 0.287 21 K C 1.325 177.897 176.600 -0.046 0.000 1.062 21 K CA -0.264 56.012 56.287 -0.019 0.000 0.934 21 K CB 1.538 34.040 32.500 0.004 0.000 1.027 21 K HN 0.420 nan 8.250 nan 0.000 0.478 22 V N 3.083 122.952 119.914 -0.075 0.000 2.759 22 V HA -0.224 3.896 4.120 0.000 0.000 0.256 22 V C 2.249 178.295 176.094 -0.080 0.000 1.080 22 V CA 1.516 63.702 62.300 -0.189 0.000 1.101 22 V CB -0.493 31.094 31.823 -0.394 0.000 0.698 22 V HN 0.677 nan 8.190 nan 0.000 0.477 23 K N 1.776 122.209 120.400 0.055 0.000 2.026 23 K HA -0.089 4.231 4.320 0.000 0.000 0.208 23 K C 2.050 178.723 176.600 0.122 0.000 1.048 23 K CA 1.872 58.253 56.287 0.155 0.000 0.929 23 K CB -0.571 32.009 32.500 0.135 0.000 0.713 23 K HN 0.361 nan 8.250 nan 0.000 0.439 24 A N -0.342 122.511 122.820 0.055 0.000 1.930 24 A HA -0.047 4.273 4.320 0.000 0.000 0.215 24 A C 2.177 179.774 177.584 0.022 0.000 1.176 24 A CA 1.804 53.866 52.037 0.041 0.000 0.632 24 A CB -0.965 18.048 19.000 0.021 0.000 0.819 24 A HN 0.437 nan 8.150 nan 0.000 0.445 25 T N 0.301 114.844 114.554 -0.018 0.000 2.849 25 T HA 0.017 4.367 4.350 0.000 0.000 0.270 25 T C 0.570 175.242 174.700 -0.046 0.000 1.066 25 T CA 0.844 62.915 62.100 -0.049 0.000 1.130 25 T CB -0.376 68.432 68.868 -0.101 0.000 0.864 25 T HN 0.279 nan 8.240 nan 0.000 0.481 26 L N 0.532 121.738 121.223 -0.028 0.000 2.329 26 L HA 0.587 4.927 4.340 0.000 0.000 0.279 26 L C 1.267 178.229 176.870 0.153 0.000 1.014 26 L CA -1.142 53.688 54.840 -0.016 0.000 0.814 26 L CB 1.518 43.436 42.059 -0.235 0.000 1.257 26 L HN 0.107 nan 8.230 nan 0.000 0.424 27 G N 1.307 110.194 108.800 0.146 0.000 2.608 27 G HA2 0.009 3.969 3.960 0.000 0.000 0.212 27 G HA3 0.009 3.969 3.960 0.000 0.000 0.212 27 G C -0.200 174.878 174.900 0.298 0.000 1.572 27 G CA -0.342 44.861 45.100 0.173 0.000 1.064 27 G HN 0.672 nan 8.290 nan 0.000 0.556 28 E N -0.236 120.073 120.200 0.182 0.000 2.344 28 E HA 0.423 4.773 4.350 0.000 0.000 0.270 28 E C -1.035 175.704 176.600 0.232 0.000 1.021 28 E CA -0.310 56.161 56.400 0.118 0.000 0.887 28 E CB 0.204 29.928 29.700 0.040 0.000 0.997 28 E HN 0.322 nan 8.360 nan 0.000 0.429 29 F N 1.521 121.482 119.950 0.019 0.000 2.650 29 F HA 0.254 4.781 4.527 0.000 0.000 0.310 29 F C -1.173 174.629 175.800 0.004 0.000 1.112 29 F CA -1.476 56.534 58.000 0.017 0.000 0.986 29 F CB 0.866 39.891 39.000 0.042 0.000 1.285 29 F HN 0.173 nan 8.300 nan 0.000 0.440 30 D N 4.372 124.817 120.400 0.076 0.000 2.383 30 D HA 0.133 4.773 4.640 0.000 0.000 0.245 30 D C 1.065 177.405 176.300 0.067 0.000 1.263 30 D CA -0.208 53.785 54.000 -0.012 0.000 0.936 30 D CB 0.810 41.604 40.800 -0.010 0.000 1.053 30 D HN 0.782 nan 8.370 nan 0.000 0.507 31 L N 1.663 122.872 121.223 -0.024 0.000 2.622 31 L HA 0.205 4.545 4.340 0.000 0.000 0.233 31 L C 1.803 178.675 176.870 0.004 0.000 1.156 31 L CA 0.342 55.221 54.840 0.066 0.000 0.866 31 L CB 0.023 42.075 42.059 -0.012 0.000 0.980 31 L HN 0.174 nan 8.230 nan 0.000 0.448 32 R N 0.060 120.550 120.500 -0.017 0.000 2.254 32 R HA 0.045 4.385 4.340 0.000 0.000 0.195 32 R C 0.186 176.476 176.300 -0.016 0.000 0.957 32 R CA -0.043 56.050 56.100 -0.011 0.000 1.024 32 R CB 0.218 30.505 30.300 -0.022 0.000 0.952 32 R HN 0.404 nan 8.270 nan 0.000 0.484 33 D N -0.698 119.666 120.400 -0.061 0.000 2.341 33 D HA -0.068 4.572 4.640 0.000 0.000 0.245 33 D C 0.025 176.253 176.300 -0.120 0.000 1.106 33 D CA -0.129 53.752 54.000 -0.199 0.000 0.905 33 D CB 0.717 41.406 40.800 -0.185 0.000 1.202 33 D HN 0.168 nan 8.370 nan 0.000 0.426 34 Y N 0.297 120.599 120.300 0.003 0.000 2.531 34 Y HA 0.463 5.013 4.550 -0.000 0.000 0.249 34 Y C 1.463 177.363 175.900 -0.000 0.000 1.168 34 Y CA -0.428 57.668 58.100 -0.006 0.000 1.226 34 Y CB 0.109 38.562 38.460 -0.012 0.000 1.177 34 Y HN 0.227 nan 8.280 nan 0.000 0.527 35 R N 0.822 121.312 120.500 -0.016 0.000 2.344 35 R HA 0.085 4.425 4.340 0.000 0.000 0.209 35 R C 0.394 176.703 176.300 0.016 0.000 0.886 35 R CA 0.248 56.369 56.100 0.035 0.000 1.040 35 R CB 0.129 30.425 30.300 -0.006 0.000 1.114 35 R HN 0.302 nan 8.270 nan 0.000 0.547 36 N N 2.502 121.201 118.700 -0.002 0.000 3.117 36 N HA -0.069 4.671 4.740 0.000 0.000 0.323 36 N C 1.268 176.791 175.510 0.020 0.000 1.245 36 N CA 0.305 53.362 53.050 0.011 0.000 1.191 36 N CB 0.013 38.513 38.487 0.022 0.000 1.451 36 N HN 0.059 nan 8.380 nan 0.000 0.555 37 V N -2.099 117.830 119.914 0.025 0.000 2.453 37 V HA -0.295 3.825 4.120 0.000 0.000 0.252 37 V C 2.119 178.225 176.094 0.020 0.000 1.068 37 V CA 1.816 64.133 62.300 0.028 0.000 1.070 37 V CB -0.724 31.115 31.823 0.027 0.000 0.664 37 V HN 0.268 nan 8.190 nan 0.000 0.461 38 E N 0.755 120.958 120.200 0.005 0.000 2.051 38 E HA -0.128 4.222 4.350 0.000 0.000 0.192 38 E C 2.041 178.625 176.600 -0.026 0.000 0.991 38 E CA 2.016 58.408 56.400 -0.014 0.000 0.799 38 E CB -0.577 29.110 29.700 -0.023 0.000 0.748 38 E HN 0.566 nan 8.360 nan 0.000 0.449 39 V N 0.760 120.657 119.914 -0.028 0.000 2.220 39 V HA -0.296 3.824 4.120 0.000 0.000 0.246 39 V C 2.454 178.639 176.094 0.152 0.000 1.049 39 V CA 2.060 64.331 62.300 -0.049 0.000 1.003 39 V CB -0.767 30.987 31.823 -0.114 0.000 0.634 39 V HN 0.290 nan 8.190 nan 0.000 0.444 40 L N -0.147 121.181 121.223 0.175 0.000 2.079 40 L HA -0.234 4.106 4.340 0.000 0.000 0.210 40 L C 2.567 179.600 176.870 0.272 0.000 1.081 40 L CA 1.941 56.940 54.840 0.265 0.000 0.752 40 L CB -0.809 41.293 42.059 0.071 0.000 0.896 40 L HN 0.330 nan 8.230 nan 0.000 0.433 41 K N 0.590 121.057 120.400 0.111 0.000 2.211 41 K HA -0.210 4.110 4.320 0.000 0.000 0.204 41 K C 2.243 178.849 176.600 0.011 0.000 1.047 41 K CA 1.237 57.553 56.287 0.048 0.000 0.935 41 K CB 0.041 32.547 32.500 0.010 0.000 0.728 41 K HN 0.092 nan 8.250 nan 0.000 0.452 42 R N -0.892 119.574 120.500 -0.057 0.000 2.189 42 R HA -0.028 4.312 4.340 0.000 0.000 0.218 42 R C 1.418 177.528 176.300 -0.317 0.000 1.074 42 R CA 1.118 57.067 56.100 -0.252 0.000 0.991 42 R CB 0.017 30.047 30.300 -0.451 0.000 0.883 42 R HN 0.174 nan 8.270 nan 0.000 0.457 43 F N -1.426 118.492 119.950 -0.053 0.000 2.473 43 F HA 0.060 4.588 4.527 0.000 0.000 0.294 43 F C 1.080 176.864 175.800 -0.027 0.000 1.103 43 F CA 0.205 58.185 58.000 -0.034 0.000 1.442 43 F CB 0.105 39.090 39.000 -0.025 0.000 1.097 43 F HN -0.095 nan 8.300 nan 0.000 0.547 44 L N 0.398 121.704 121.223 0.139 0.000 2.660 44 L HA 0.128 4.468 4.340 0.000 0.000 0.238 44 L C 1.166 178.055 176.870 0.032 0.000 1.161 44 L CA -0.040 54.842 54.840 0.070 0.000 0.937 44 L CB -1.804 40.279 42.059 0.040 0.000 1.122 44 L HN 0.302 nan 8.230 nan 0.000 0.435 45 S N -0.756 114.954 115.700 0.017 0.000 3.118 45 S HA -0.303 4.167 4.470 0.000 0.000 0.631 45 S C 0.536 175.135 174.600 -0.002 0.000 2.944 45 S CA 0.868 59.067 58.200 -0.002 0.000 3.398 45 S CB -0.564 62.640 63.200 0.006 0.000 0.312 45 S HN 0.385 nan 8.310 nan 0.000 1.625 46 E N 1.920 122.119 120.200 -0.001 0.000 3.105 46 E HA 0.340 4.690 4.350 0.000 0.000 0.219 46 E C 0.815 177.419 176.600 0.007 0.000 1.064 46 E CA 0.539 56.940 56.400 0.001 0.000 1.342 46 E CB 0.379 30.077 29.700 -0.004 0.000 1.295 46 E HN 0.801 nan 8.360 nan 0.000 0.438 47 T N -5.484 109.078 114.554 0.012 0.000 3.147 47 T HA 0.272 4.622 4.350 0.000 0.000 0.275 47 T C 1.369 176.083 174.700 0.023 0.000 0.879 47 T CA 0.339 62.450 62.100 0.018 0.000 0.863 47 T CB 0.828 69.706 68.868 0.017 0.000 1.236 47 T HN 0.196 nan 8.240 nan 0.000 0.582 48 G N 2.081 110.893 108.800 0.019 0.000 2.234 48 G HA2 -0.220 3.740 3.960 0.000 0.000 0.235 48 G HA3 -0.220 3.740 3.960 0.000 0.000 0.235 48 G C 0.046 174.951 174.900 0.007 0.000 0.997 48 G CA -0.157 44.952 45.100 0.015 0.000 0.623 48 G HN 0.568 nan 8.290 nan 0.000 0.514 49 K N 1.421 121.831 120.400 0.017 0.000 2.451 49 K HA 0.216 4.536 4.320 0.000 0.000 0.280 49 K C 0.945 177.556 176.600 0.020 0.000 1.020 49 K CA -0.296 56.001 56.287 0.017 0.000 1.008 49 K CB 0.583 33.095 32.500 0.021 0.000 0.917 49 K HN 0.275 nan 8.250 nan 0.000 0.478 50 I N 5.091 125.669 120.570 0.013 0.000 2.574 50 I HA -0.031 4.139 4.170 0.000 0.000 0.291 50 I C 1.045 177.189 176.117 0.046 0.000 1.131 50 I CA -0.105 61.210 61.300 0.026 0.000 1.352 50 I CB -1.156 36.846 38.000 0.002 0.000 1.431 50 I HN 0.344 nan 8.210 nan 0.000 0.543 51 L N 8.369 129.636 121.223 0.073 0.000 2.543 51 L HA 0.005 4.345 4.340 0.000 0.000 0.285 51 L C -1.566 175.346 176.870 0.070 0.000 1.236 51 L CA -0.980 53.901 54.840 0.069 0.000 0.871 51 L CB -0.181 41.924 42.059 0.077 0.000 1.121 51 L HN 0.354 nan 8.230 nan 0.000 0.501 52 P HA -0.012 nan 4.420 nan 0.000 0.272 52 P C 0.161 177.494 177.300 0.056 0.000 1.248 52 P CA -0.235 62.891 63.100 0.044 0.000 0.799 52 P CB 0.441 32.160 31.700 0.032 0.000 0.997 53 R N 0.365 120.893 120.500 0.046 0.000 2.189 53 R HA -0.033 4.307 4.340 0.000 0.000 0.218 53 R C 1.271 177.599 176.300 0.046 0.000 1.074 53 R CA 1.045 57.175 56.100 0.051 0.000 0.991 53 R CB -0.078 30.244 30.300 0.037 0.000 0.883 53 R HN 0.195 nan 8.270 nan 0.000 0.457 54 R N -0.214 120.307 120.500 0.036 0.000 2.328 54 R HA 0.112 4.452 4.340 0.000 0.000 0.206 54 R C 1.074 177.390 176.300 0.028 0.000 0.990 54 R CA 0.430 56.546 56.100 0.028 0.000 1.085 54 R CB 0.166 30.479 30.300 0.021 0.000 0.998 54 R HN 0.102 nan 8.270 nan 0.000 0.484 55 R N -2.400 118.122 120.500 0.038 0.000 2.562 55 R HA 0.093 4.433 4.340 0.000 0.000 0.191 55 R C 1.655 177.979 176.300 0.039 0.000 0.835 55 R CA 1.374 57.492 56.100 0.029 0.000 1.036 55 R CB -0.296 30.020 30.300 0.025 0.000 1.437 55 R HN 0.330 nan 8.270 nan 0.000 0.654 56 T N -1.629 112.977 114.554 0.087 0.000 2.942 56 T HA 0.055 4.405 4.350 0.000 0.000 0.265 56 T C 1.331 176.106 174.700 0.126 0.000 1.062 56 T CA 1.140 63.328 62.100 0.147 0.000 1.139 56 T CB -0.112 68.937 68.868 0.302 0.000 0.883 56 T HN 0.419 nan 8.240 nan 0.000 0.468 57 G N 1.413 110.268 108.800 0.092 0.000 2.272 57 G HA2 -0.118 3.842 3.960 0.000 0.000 0.280 57 G HA3 -0.118 3.842 3.960 0.000 0.000 0.280 57 G C -0.318 174.631 174.900 0.082 0.000 1.067 57 G CA 0.160 45.303 45.100 0.071 0.000 0.902 57 G HN 0.581 nan 8.290 nan 0.000 0.500 58 L N -0.008 121.269 121.223 0.090 0.000 2.400 58 L HA 0.804 5.144 4.340 0.000 0.000 0.264 58 L C 1.238 178.133 176.870 0.042 0.000 1.061 58 L CA -0.029 54.856 54.840 0.075 0.000 0.799 58 L CB 1.337 43.448 42.059 0.086 0.000 1.240 58 L HN 0.294 nan 8.230 nan 0.000 0.461 59 S N -0.144 115.571 115.700 0.026 0.000 2.617 59 S HA 0.381 4.851 4.470 0.000 0.000 0.259 59 S C 1.324 175.930 174.600 0.011 0.000 1.301 59 S CA 0.167 58.376 58.200 0.014 0.000 0.984 59 S CB 0.845 64.047 63.200 0.004 0.000 0.954 59 S HN 0.694 nan 8.310 nan 0.000 0.572 60 A N 2.330 125.154 122.820 0.006 0.000 1.865 60 A HA -0.125 4.195 4.320 0.000 0.000 0.217 60 A C 2.134 179.717 177.584 -0.002 0.000 1.191 60 A CA 2.088 54.127 52.037 0.004 0.000 0.623 60 A CB -0.972 18.030 19.000 0.002 0.000 0.826 60 A HN 0.928 nan 8.150 nan 0.000 0.444 61 K N -0.247 120.149 120.400 -0.006 0.000 2.103 61 K HA -0.204 4.116 4.320 0.000 0.000 0.207 61 K C 1.929 178.519 176.600 -0.017 0.000 1.048 61 K CA 1.762 58.042 56.287 -0.012 0.000 0.930 61 K CB -0.167 32.325 32.500 -0.014 0.000 0.716 61 K HN 0.688 nan 8.250 nan 0.000 0.444 62 E N 0.056 120.246 120.200 -0.016 0.000 2.047 62 E HA -0.238 4.112 4.350 0.000 0.000 0.191 62 E C 2.151 178.738 176.600 -0.023 0.000 0.987 62 E CA 1.062 57.448 56.400 -0.023 0.000 0.799 62 E CB -0.077 29.616 29.700 -0.012 0.000 0.752 62 E HN 0.239 nan 8.360 nan 0.000 0.449 63 Q N 1.377 121.173 119.800 -0.007 0.000 2.135 63 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 63 Q C 1.917 177.902 176.000 -0.025 0.000 0.981 63 Q CA 1.552 57.350 55.803 -0.008 0.000 0.856 63 Q CB 0.065 28.809 28.738 0.010 0.000 0.902 63 Q HN 0.129 nan 8.270 nan 0.000 0.425 64 R N 0.013 120.501 120.500 -0.020 0.000 2.092 64 R HA -0.090 4.250 4.340 0.000 0.000 0.226 64 R C 2.479 178.761 176.300 -0.030 0.000 1.140 64 R CA 1.781 57.868 56.100 -0.021 0.000 0.910 64 R CB -1.038 29.254 30.300 -0.014 0.000 0.822 64 R HN 0.526 nan 8.270 nan 0.000 0.433 65 I N 0.400 120.952 120.570 -0.029 0.000 2.479 65 I HA -0.262 3.908 4.170 0.000 0.000 0.258 65 I C 2.314 178.403 176.117 -0.046 0.000 1.165 65 I CA 1.135 62.417 61.300 -0.030 0.000 1.422 65 I CB -0.558 37.424 38.000 -0.029 0.000 1.087 65 I HN 0.110 nan 8.210 nan 0.000 0.441 66 L N 2.489 123.669 121.223 -0.072 0.000 1.961 66 L HA -0.054 4.286 4.340 0.000 0.000 0.210 66 L C 2.754 179.553 176.870 -0.118 0.000 1.072 66 L CA 2.374 57.136 54.840 -0.131 0.000 0.749 66 L CB -1.201 40.745 42.059 -0.190 0.000 0.889 66 L HN 0.241 nan 8.230 nan 0.000 0.432 67 A N -0.708 122.058 122.820 -0.089 0.000 1.978 67 A HA -0.265 4.055 4.320 0.000 0.000 0.220 67 A C 2.301 179.852 177.584 -0.055 0.000 1.170 67 A CA 1.980 53.976 52.037 -0.070 0.000 0.636 67 A CB -0.673 18.300 19.000 -0.045 0.000 0.810 67 A HN 0.525 nan 8.150 nan 0.000 0.448 68 K N 0.186 120.562 120.400 -0.040 0.000 1.987 68 K HA -0.174 4.146 4.320 0.000 0.000 0.216 68 K C 2.213 178.802 176.600 -0.019 0.000 1.051 68 K CA 2.725 58.998 56.287 -0.025 0.000 0.942 68 K CB -0.937 31.555 32.500 -0.013 0.000 0.722 68 K HN 0.582 nan 8.250 nan 0.000 0.444 69 T N -0.516 114.037 114.554 -0.002 0.000 2.821 69 T HA -0.091 4.259 4.350 0.000 0.000 0.267 69 T C 1.934 176.637 174.700 0.005 0.000 1.046 69 T CA 1.141 63.267 62.100 0.044 0.000 1.139 69 T CB -0.361 68.557 68.868 0.084 0.000 0.871 69 T HN 0.070 nan 8.240 nan 0.000 0.454 70 I N 2.234 122.776 120.570 -0.046 0.000 2.091 70 I HA -0.195 3.975 4.170 0.000 0.000 0.239 70 I C 2.592 178.649 176.117 -0.101 0.000 1.061 70 I CA 1.758 63.014 61.300 -0.074 0.000 1.317 70 I CB -0.997 36.946 38.000 -0.095 0.000 1.031 70 I HN 0.384 nan 8.210 nan 0.000 0.401 71 K N 0.209 120.546 120.400 -0.105 0.000 2.063 71 K HA -0.183 4.137 4.320 0.000 0.000 0.208 71 K C 2.205 178.739 176.600 -0.110 0.000 1.048 71 K CA 1.294 57.501 56.287 -0.134 0.000 0.928 71 K CB -0.232 32.221 32.500 -0.078 0.000 0.713 71 K HN 0.306 nan 8.250 nan 0.000 0.442 72 R N 0.485 120.936 120.500 -0.082 0.000 2.094 72 R HA -0.187 4.153 4.340 0.000 0.000 0.239 72 R C 2.472 178.710 176.300 -0.105 0.000 1.137 72 R CA 1.591 57.622 56.100 -0.115 0.000 0.943 72 R CB -0.558 29.644 30.300 -0.165 0.000 0.850 72 R HN 0.241 nan 8.270 nan 0.000 0.433 73 A N 1.512 124.301 122.820 -0.052 0.000 1.883 73 A HA -0.214 4.106 4.320 0.000 0.000 0.217 73 A C 2.113 179.672 177.584 -0.041 0.000 1.186 73 A CA 1.572 53.602 52.037 -0.012 0.000 0.624 73 A CB -0.483 18.530 19.000 0.021 0.000 0.822 73 A HN 0.306 nan 8.150 nan 0.000 0.444 74 R N -0.386 120.034 120.500 -0.133 0.000 2.127 74 R HA -0.095 4.245 4.340 0.000 0.000 0.238 74 R C 1.892 178.233 176.300 0.068 0.000 1.134 74 R CA 1.617 57.577 56.100 -0.233 0.000 0.975 74 R CB -0.602 29.204 30.300 -0.823 0.000 0.865 74 R HN 0.581 nan 8.270 nan 0.000 0.447 75 I N 0.593 121.205 120.570 0.070 0.000 2.353 75 I HA -0.192 3.978 4.170 0.000 0.000 0.248 75 I C 1.603 177.773 176.117 0.088 0.000 1.119 75 I CA 0.753 62.144 61.300 0.152 0.000 1.417 75 I CB -0.090 37.951 38.000 0.067 0.000 1.078 75 I HN 0.121 nan 8.210 nan 0.000 0.421 76 L N 0.755 121.997 121.223 0.032 0.000 2.650 76 L HA 0.095 4.435 4.340 0.000 0.000 0.235 76 L C 1.757 178.658 176.870 0.052 0.000 1.149 76 L CA 1.257 56.112 54.840 0.024 0.000 0.887 76 L CB -1.414 40.646 42.059 0.001 0.000 1.021 76 L HN 0.536 nan 8.230 nan 0.000 0.441 77 G N -0.643 108.207 108.800 0.083 0.000 2.267 77 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 77 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 77 G C 1.206 176.147 174.900 0.069 0.000 0.998 77 G CA 0.629 45.783 45.100 0.091 0.000 0.620 77 G HN 0.349 nan 8.290 nan 0.000 0.529 78 L N 0.046 121.300 121.223 0.051 0.000 1.921 78 L HA 0.113 4.453 4.340 0.000 0.000 0.219 78 L C 1.960 178.847 176.870 0.028 0.000 1.081 78 L CA 1.142 56.007 54.840 0.041 0.000 0.771 78 L CB -0.797 41.291 42.059 0.047 0.000 0.888 78 L HN 0.218 nan 8.230 nan 0.000 0.433 79 L N 0.499 121.723 121.223 0.002 0.000 2.426 79 L HA 0.150 4.490 4.340 0.000 0.000 0.271 79 L C -1.990 174.854 176.870 -0.044 0.000 1.169 79 L CA -1.782 53.039 54.840 -0.031 0.000 0.836 79 L CB 0.426 42.443 42.059 -0.071 0.000 1.112 79 L HN -0.068 nan 8.230 nan 0.000 0.465 80 P HA 0.096 nan 4.420 nan 0.000 0.274 80 P C -0.155 177.120 177.300 -0.041 0.000 1.260 80 P CA -0.107 63.018 63.100 0.042 0.000 0.793 80 P CB 0.549 32.276 31.700 0.045 0.000 1.048 81 F N -1.645 118.311 119.950 0.010 0.000 2.602 81 F HA 0.209 4.736 4.527 -0.000 0.000 0.284 81 F C 0.632 176.438 175.800 0.010 0.000 1.111 81 F CA 0.940 58.946 58.000 0.009 0.000 1.405 81 F CB 0.518 39.521 39.000 0.005 0.000 1.121 81 F HN 0.149 nan 8.300 nan 0.000 0.603 82 T N -0.317 114.346 114.554 0.183 0.000 2.977 82 T HA 0.306 4.656 4.350 0.000 0.000 0.345 82 T C -1.479 173.267 174.700 0.075 0.000 1.562 82 T CA -1.038 61.124 62.100 0.103 0.000 1.090 82 T CB 2.469 71.396 68.868 0.098 0.000 1.383 82 T HN 0.147 nan 8.240 nan 0.000 0.484 83 E N 1.144 121.374 120.200 0.050 0.000 2.317 83 E HA 0.578 4.928 4.350 0.000 0.000 0.270 83 E C -0.908 175.709 176.600 0.028 0.000 0.885 83 E CA -1.295 55.128 56.400 0.037 0.000 0.760 83 E CB 1.347 31.065 29.700 0.030 0.000 1.227 83 E HN 0.164 nan 8.360 nan 0.000 0.434 84 K N 1.800 122.214 120.400 0.023 0.000 2.527 84 K HA -0.001 4.319 4.320 0.000 0.000 0.278 84 K C 0.107 176.716 176.600 0.015 0.000 0.981 84 K CA -0.369 55.929 56.287 0.018 0.000 1.009 84 K CB 0.305 32.813 32.500 0.014 0.000 0.895 84 K HN 0.508 nan 8.250 nan 0.000 0.493 85 L N 4.453 125.684 121.223 0.013 0.000 2.500 85 L HA -0.046 4.294 4.340 0.000 0.000 0.272 85 L C 0.241 177.115 176.870 0.008 0.000 1.149 85 L CA 0.056 54.903 54.840 0.011 0.000 0.897 85 L CB 0.115 42.180 42.059 0.010 0.000 1.178 85 L HN 0.432 nan 8.230 nan 0.000 0.473 86 V N 3.576 123.494 119.914 0.007 0.000 3.566 86 V HA 0.214 4.334 4.120 0.000 0.000 0.301 86 V C 1.030 177.127 176.094 0.004 0.000 1.105 86 V CA -0.910 61.392 62.300 0.005 0.000 1.142 86 V CB -0.098 31.727 31.823 0.003 0.000 1.107 86 V HN 0.961 nan 8.190 nan 0.000 0.481 87 R N 2.130 122.632 120.500 0.003 0.000 2.474 87 R HA -0.057 4.283 4.340 0.000 0.000 0.290 87 R C 0.266 176.567 176.300 0.002 0.000 0.918 87 R CA 0.717 56.818 56.100 0.002 0.000 1.130 87 R CB -0.136 30.164 30.300 0.001 0.000 0.881 87 R HN 1.076 nan 8.270 nan 0.000 0.416 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543