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 3pyn_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 0.000 176.591 176.600 -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 32.495 32.500 -0.009 0.000 0.000 20 A N 1.881 124.690 122.820 -0.019 0.000 2.517 20 A HA 0.411 4.731 4.320 -0.000 0.000 0.300 20 A C -1.527 176.037 177.584 -0.035 0.000 1.225 20 A CA -0.773 51.245 52.037 -0.030 0.000 0.883 20 A CB 0.440 19.417 19.000 -0.039 0.000 1.459 20 A HN -0.027 nan 8.150 nan 0.000 0.437 21 K N 1.707 122.092 120.400 -0.026 0.000 2.312 21 K HA 0.288 4.608 4.320 -0.000 0.000 0.287 21 K C 1.322 177.895 176.600 -0.046 0.000 1.062 21 K CA -0.259 56.017 56.287 -0.019 0.000 0.934 21 K CB 1.526 34.029 32.500 0.004 0.000 1.027 21 K HN 0.420 nan 8.250 nan 0.000 0.478 22 V N 3.085 122.954 119.914 -0.075 0.000 2.759 22 V HA -0.225 3.895 4.120 -0.000 0.000 0.256 22 V C 2.253 178.299 176.094 -0.081 0.000 1.080 22 V CA 1.520 63.707 62.300 -0.189 0.000 1.101 22 V CB -0.493 31.095 31.823 -0.392 0.000 0.698 22 V HN 0.677 nan 8.190 nan 0.000 0.477 23 K N 1.777 122.210 120.400 0.055 0.000 2.026 23 K HA -0.091 4.229 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 1.880 58.261 56.287 0.156 0.000 0.929 23 K CB -0.574 32.007 32.500 0.135 0.000 0.713 23 K HN 0.361 nan 8.250 nan 0.000 0.439 24 A N -0.341 122.512 122.820 0.055 0.000 1.930 24 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 24 A C 2.179 179.776 177.584 0.022 0.000 1.176 24 A CA 1.806 53.867 52.037 0.041 0.000 0.632 24 A CB -0.968 18.044 19.000 0.021 0.000 0.819 24 A HN 0.438 nan 8.150 nan 0.000 0.445 25 T N 0.300 114.843 114.554 -0.018 0.000 2.849 25 T HA 0.016 4.366 4.350 -0.000 0.000 0.270 25 T C 0.569 175.241 174.700 -0.047 0.000 1.066 25 T CA 0.847 62.917 62.100 -0.050 0.000 1.130 25 T CB -0.377 68.430 68.868 -0.101 0.000 0.864 25 T HN 0.279 nan 8.240 nan 0.000 0.481 26 L N 0.535 121.741 121.223 -0.028 0.000 2.329 26 L HA 0.586 4.926 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 -1.141 53.689 54.840 -0.016 0.000 0.814 26 L CB 1.521 43.439 42.059 -0.235 0.000 1.257 26 L HN 0.107 nan 8.230 nan 0.000 0.424 27 G N 1.324 110.211 108.800 0.146 0.000 2.608 27 G HA2 0.008 3.968 3.960 -0.000 0.000 0.212 27 G HA3 0.008 3.968 3.960 -0.000 0.000 0.212 27 G C -0.201 174.878 174.900 0.299 0.000 1.572 27 G CA -0.340 44.863 45.100 0.172 0.000 1.064 27 G HN 0.672 nan 8.290 nan 0.000 0.556 28 E N -0.245 120.065 120.200 0.183 0.000 2.344 28 E HA 0.426 4.776 4.350 -0.000 0.000 0.270 28 E C -1.041 175.699 176.600 0.233 0.000 1.021 28 E CA -0.319 56.152 56.400 0.119 0.000 0.887 28 E CB 0.212 29.936 29.700 0.040 0.000 0.997 28 E HN 0.323 nan 8.360 nan 0.000 0.429 29 F N 1.514 121.476 119.950 0.020 0.000 2.635 29 F HA 0.252 4.779 4.527 0.000 0.000 0.314 29 F C -1.175 174.627 175.800 0.004 0.000 1.119 29 F CA -1.475 56.536 58.000 0.018 0.000 1.000 29 F CB 0.855 39.880 39.000 0.043 0.000 1.278 29 F HN 0.174 nan 8.300 nan 0.000 0.446 30 D N 4.395 124.842 120.400 0.079 0.000 2.383 30 D HA 0.131 4.771 4.640 -0.000 0.000 0.245 30 D C 1.073 177.415 176.300 0.070 0.000 1.263 30 D CA -0.198 53.796 54.000 -0.010 0.000 0.936 30 D CB 0.808 41.602 40.800 -0.009 0.000 1.053 30 D HN 0.782 nan 8.370 nan 0.000 0.507 31 L N 1.668 122.879 121.223 -0.020 0.000 2.622 31 L HA 0.202 4.542 4.340 -0.000 0.000 0.233 31 L C 1.803 178.677 176.870 0.006 0.000 1.156 31 L CA 0.349 55.230 54.840 0.070 0.000 0.866 31 L CB 0.021 42.075 42.059 -0.008 0.000 0.980 31 L HN 0.174 nan 8.230 nan 0.000 0.448 32 R N 0.057 120.548 120.500 -0.015 0.000 2.254 32 R HA 0.045 4.385 4.340 -0.000 0.000 0.195 32 R C 0.181 176.473 176.300 -0.013 0.000 0.957 32 R CA -0.046 56.048 56.100 -0.010 0.000 1.024 32 R CB 0.217 30.504 30.300 -0.021 0.000 0.952 32 R HN 0.405 nan 8.270 nan 0.000 0.484 33 D N -0.717 119.648 120.400 -0.058 0.000 2.304 33 D HA -0.065 4.575 4.640 -0.000 0.000 0.247 33 D C 0.017 176.247 176.300 -0.117 0.000 1.089 33 D CA -0.142 53.740 54.000 -0.196 0.000 0.910 33 D CB 0.720 41.409 40.800 -0.184 0.000 1.199 33 D HN 0.166 nan 8.370 nan 0.000 0.426 34 Y N 0.253 120.556 120.300 0.004 0.000 2.531 34 Y HA 0.465 5.015 4.550 -0.000 0.000 0.249 34 Y C 1.460 177.360 175.900 0.000 0.000 1.168 34 Y CA -0.433 57.663 58.100 -0.006 0.000 1.226 34 Y CB 0.108 38.561 38.460 -0.011 0.000 1.177 34 Y HN 0.226 nan 8.280 nan 0.000 0.527 35 R N 0.836 121.327 120.500 -0.014 0.000 2.344 35 R HA 0.087 4.427 4.340 -0.000 0.000 0.209 35 R C 0.379 176.689 176.300 0.017 0.000 0.886 35 R CA 0.244 56.366 56.100 0.036 0.000 1.040 35 R CB 0.133 30.429 30.300 -0.006 0.000 1.114 35 R HN 0.302 nan 8.270 nan 0.000 0.547 36 N N 2.469 121.169 118.700 -0.000 0.000 3.117 36 N HA -0.068 4.672 4.740 -0.000 0.000 0.323 36 N C 1.265 176.788 175.510 0.021 0.000 1.245 36 N CA 0.294 53.351 53.050 0.011 0.000 1.191 36 N CB 0.036 38.536 38.487 0.023 0.000 1.451 36 N HN 0.056 nan 8.380 nan 0.000 0.555 37 V N -2.095 117.834 119.914 0.025 0.000 2.453 37 V HA -0.292 3.828 4.120 -0.000 0.000 0.252 37 V C 2.117 178.223 176.094 0.020 0.000 1.068 37 V CA 1.802 64.119 62.300 0.029 0.000 1.070 37 V CB -0.723 31.116 31.823 0.028 0.000 0.664 37 V HN 0.269 nan 8.190 nan 0.000 0.461 38 E N 0.763 120.966 120.200 0.005 0.000 2.051 38 E HA -0.126 4.224 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 2.000 58.392 56.400 -0.014 0.000 0.799 38 E CB -0.570 29.117 29.700 -0.023 0.000 0.748 38 E HN 0.564 nan 8.360 nan 0.000 0.449 39 V N 0.762 120.659 119.914 -0.029 0.000 2.220 39 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 39 V C 2.453 178.636 176.094 0.149 0.000 1.049 39 V CA 2.051 64.321 62.300 -0.050 0.000 1.003 39 V CB -0.759 30.997 31.823 -0.112 0.000 0.634 39 V HN 0.290 nan 8.190 nan 0.000 0.444 40 L N -0.156 121.172 121.223 0.175 0.000 2.127 40 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 40 L C 2.567 179.600 176.870 0.271 0.000 1.089 40 L CA 1.918 56.919 54.840 0.268 0.000 0.757 40 L CB -0.801 41.303 42.059 0.074 0.000 0.899 40 L HN 0.329 nan 8.230 nan 0.000 0.434 41 K N 0.595 121.061 120.400 0.110 0.000 2.211 41 K HA -0.211 4.109 4.320 -0.000 0.000 0.204 41 K C 2.241 178.846 176.600 0.009 0.000 1.047 41 K CA 1.240 57.556 56.287 0.047 0.000 0.935 41 K CB 0.042 32.547 32.500 0.009 0.000 0.728 41 K HN 0.091 nan 8.250 nan 0.000 0.452 42 R N -0.892 119.571 120.500 -0.061 0.000 2.189 42 R HA -0.028 4.312 4.340 -0.000 0.000 0.218 42 R C 1.429 177.539 176.300 -0.317 0.000 1.074 42 R CA 1.122 57.070 56.100 -0.253 0.000 0.991 42 R CB 0.015 30.043 30.300 -0.453 0.000 0.883 42 R HN 0.175 nan 8.270 nan 0.000 0.457 43 F N -1.411 118.507 119.950 -0.053 0.000 2.473 43 F HA 0.057 4.584 4.527 -0.000 0.000 0.294 43 F C 1.092 176.876 175.800 -0.027 0.000 1.103 43 F CA 0.212 58.192 58.000 -0.034 0.000 1.442 43 F CB 0.098 39.083 39.000 -0.025 0.000 1.097 43 F HN -0.095 nan 8.300 nan 0.000 0.547 44 L N 0.401 121.708 121.223 0.139 0.000 2.660 44 L HA 0.124 4.464 4.340 -0.000 0.000 0.238 44 L C 1.170 178.060 176.870 0.033 0.000 1.161 44 L CA -0.022 54.860 54.840 0.070 0.000 0.937 44 L CB -1.800 40.283 42.059 0.040 0.000 1.122 44 L HN 0.303 nan 8.230 nan 0.000 0.435 45 S N -0.748 114.962 115.700 0.017 0.000 3.109 45 S HA -0.303 4.167 4.470 -0.000 0.000 0.632 45 S C 0.537 175.136 174.600 -0.002 0.000 2.927 45 S CA 0.875 59.074 58.200 -0.001 0.000 3.233 45 S CB -0.563 62.641 63.200 0.006 0.000 0.325 45 S HN 0.386 nan 8.310 nan 0.000 1.720 46 E N 1.921 122.120 120.200 -0.001 0.000 3.105 46 E HA 0.340 4.690 4.350 -0.000 0.000 0.219 46 E C 0.817 177.422 176.600 0.008 0.000 1.064 46 E CA 0.539 56.939 56.400 0.001 0.000 1.342 46 E CB 0.374 30.072 29.700 -0.004 0.000 1.295 46 E HN 0.800 nan 8.360 nan 0.000 0.438 47 T N -5.483 109.079 114.554 0.012 0.000 3.147 47 T HA 0.272 4.622 4.350 -0.000 0.000 0.275 47 T C 1.370 176.084 174.700 0.024 0.000 0.879 47 T CA 0.338 62.449 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 2.072 110.883 108.800 0.019 0.000 2.234 48 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.235 48 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.235 48 G C 0.045 174.950 174.900 0.008 0.000 0.997 48 G CA -0.160 44.949 45.100 0.015 0.000 0.623 48 G HN 0.566 nan 8.290 nan 0.000 0.514 49 K N 1.416 121.827 120.400 0.017 0.000 2.451 49 K HA 0.215 4.535 4.320 -0.000 0.000 0.280 49 K C 0.949 177.561 176.600 0.020 0.000 1.020 49 K CA -0.287 56.010 56.287 0.017 0.000 1.008 49 K CB 0.571 33.083 32.500 0.021 0.000 0.917 49 K HN 0.277 nan 8.250 nan 0.000 0.478 50 I N 5.089 125.667 120.570 0.013 0.000 2.574 50 I HA -0.028 4.142 4.170 -0.000 0.000 0.291 50 I C 1.038 177.182 176.117 0.045 0.000 1.131 50 I CA -0.117 61.199 61.300 0.025 0.000 1.352 50 I CB -1.116 36.884 38.000 0.001 0.000 1.431 50 I HN 0.340 nan 8.210 nan 0.000 0.543 51 L N 8.416 129.683 121.223 0.073 0.000 2.543 51 L HA 0.015 4.355 4.340 -0.000 0.000 0.285 51 L C -1.564 175.349 176.870 0.071 0.000 1.236 51 L CA -1.008 53.873 54.840 0.069 0.000 0.871 51 L CB -0.171 41.934 42.059 0.077 0.000 1.121 51 L HN 0.356 nan 8.230 nan 0.000 0.501 52 P HA -0.022 nan 4.420 nan 0.000 0.272 52 P C 0.168 177.501 177.300 0.056 0.000 1.248 52 P CA -0.212 62.914 63.100 0.044 0.000 0.799 52 P CB 0.440 32.159 31.700 0.032 0.000 0.997 53 R N 0.343 120.870 120.500 0.046 0.000 2.189 53 R HA -0.029 4.311 4.340 -0.000 0.000 0.218 53 R C 1.268 177.596 176.300 0.046 0.000 1.074 53 R CA 1.024 57.154 56.100 0.051 0.000 0.991 53 R CB -0.076 30.246 30.300 0.037 0.000 0.883 53 R HN 0.194 nan 8.270 nan 0.000 0.457 54 R N -0.217 120.305 120.500 0.036 0.000 2.328 54 R HA 0.115 4.455 4.340 -0.000 0.000 0.206 54 R C 1.064 177.380 176.300 0.028 0.000 0.990 54 R CA 0.424 56.541 56.100 0.028 0.000 1.085 54 R CB 0.168 30.480 30.300 0.021 0.000 0.998 54 R HN 0.100 nan 8.270 nan 0.000 0.484 55 R N -2.407 118.116 120.500 0.038 0.000 2.716 55 R HA 0.092 4.432 4.340 -0.000 0.000 0.186 55 R C 1.658 177.982 176.300 0.040 0.000 0.830 55 R CA 1.376 57.494 56.100 0.030 0.000 1.059 55 R CB -0.312 30.003 30.300 0.026 0.000 1.531 55 R HN 0.329 nan 8.270 nan 0.000 0.633 56 T N -1.599 113.008 114.554 0.088 0.000 2.942 56 T HA 0.053 4.403 4.350 -0.000 0.000 0.265 56 T C 1.330 176.107 174.700 0.127 0.000 1.062 56 T CA 1.149 63.338 62.100 0.149 0.000 1.139 56 T CB -0.120 68.930 68.868 0.304 0.000 0.883 56 T HN 0.423 nan 8.240 nan 0.000 0.468 57 G N 1.407 110.263 108.800 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 -0.314 174.635 174.900 0.083 0.000 1.067 57 G CA 0.168 45.311 45.100 0.071 0.000 0.902 57 G HN 0.581 nan 8.290 nan 0.000 0.500 58 L N -0.025 121.252 121.223 0.090 0.000 2.400 58 L HA 0.806 5.146 4.340 -0.000 0.000 0.264 58 L C 1.237 178.132 176.870 0.042 0.000 1.061 58 L CA -0.039 54.846 54.840 0.075 0.000 0.799 58 L CB 1.325 43.436 42.059 0.086 0.000 1.240 58 L HN 0.292 nan 8.230 nan 0.000 0.461 59 S N -0.182 115.534 115.700 0.026 0.000 2.617 59 S HA 0.385 4.855 4.470 -0.000 0.000 0.259 59 S C 1.320 175.926 174.600 0.010 0.000 1.301 59 S CA 0.161 58.370 58.200 0.014 0.000 0.984 59 S CB 0.856 64.058 63.200 0.003 0.000 0.954 59 S HN 0.692 nan 8.310 nan 0.000 0.572 60 A N 2.361 125.185 122.820 0.006 0.000 1.865 60 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 60 A C 2.133 179.716 177.584 -0.002 0.000 1.191 60 A CA 2.089 54.129 52.037 0.004 0.000 0.623 60 A CB -0.963 18.038 19.000 0.002 0.000 0.826 60 A HN 0.927 nan 8.150 nan 0.000 0.444 61 K N -0.254 120.142 120.400 -0.006 0.000 2.097 61 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 61 K C 1.929 178.518 176.600 -0.017 0.000 1.049 61 K CA 1.742 58.022 56.287 -0.012 0.000 0.933 61 K CB -0.164 32.328 32.500 -0.014 0.000 0.717 61 K HN 0.688 nan 8.250 nan 0.000 0.442 62 E N 0.073 120.263 120.200 -0.016 0.000 2.047 62 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 62 E C 2.148 178.734 176.600 -0.023 0.000 0.987 62 E CA 1.069 57.456 56.400 -0.023 0.000 0.799 62 E CB -0.081 29.612 29.700 -0.012 0.000 0.752 62 E HN 0.237 nan 8.360 nan 0.000 0.449 63 Q N 1.371 121.166 119.800 -0.008 0.000 2.152 63 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 63 Q C 1.915 177.899 176.000 -0.026 0.000 0.985 63 Q CA 1.556 57.353 55.803 -0.009 0.000 0.863 63 Q CB 0.064 28.808 28.738 0.009 0.000 0.904 63 Q HN 0.129 nan 8.270 nan 0.000 0.422 64 R N -0.009 120.479 120.500 -0.021 0.000 2.092 64 R HA -0.084 4.256 4.340 -0.000 0.000 0.226 64 R C 2.479 178.760 176.300 -0.031 0.000 1.140 64 R CA 1.766 57.853 56.100 -0.022 0.000 0.910 64 R CB -1.012 29.279 30.300 -0.015 0.000 0.822 64 R HN 0.524 nan 8.270 nan 0.000 0.433 65 I N 0.413 120.965 120.570 -0.030 0.000 2.479 65 I HA -0.260 3.910 4.170 -0.000 0.000 0.258 65 I C 2.316 178.406 176.117 -0.046 0.000 1.165 65 I CA 1.115 62.397 61.300 -0.030 0.000 1.422 65 I CB -0.564 37.419 38.000 -0.029 0.000 1.087 65 I HN 0.108 nan 8.210 nan 0.000 0.441 66 L N 2.515 123.695 121.223 -0.073 0.000 1.961 66 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 66 L C 2.756 179.555 176.870 -0.119 0.000 1.072 66 L CA 2.387 57.148 54.840 -0.133 0.000 0.749 66 L CB -1.213 40.731 42.059 -0.191 0.000 0.889 66 L HN 0.243 nan 8.230 nan 0.000 0.432 67 A N -0.726 122.040 122.820 -0.091 0.000 1.978 67 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 67 A C 2.303 179.853 177.584 -0.056 0.000 1.170 67 A CA 2.000 53.994 52.037 -0.071 0.000 0.636 67 A CB -0.678 18.294 19.000 -0.046 0.000 0.810 67 A HN 0.529 nan 8.150 nan 0.000 0.448 68 K N 0.173 120.548 120.400 -0.041 0.000 1.987 68 K HA -0.172 4.148 4.320 -0.000 0.000 0.216 68 K C 2.215 178.804 176.600 -0.020 0.000 1.051 68 K CA 2.711 58.983 56.287 -0.025 0.000 0.942 68 K CB -0.921 31.571 32.500 -0.013 0.000 0.722 68 K HN 0.583 nan 8.250 nan 0.000 0.444 69 T N -0.520 114.032 114.554 -0.002 0.000 2.821 69 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 69 T C 1.934 176.636 174.700 0.004 0.000 1.046 69 T CA 1.125 63.251 62.100 0.043 0.000 1.139 69 T CB -0.361 68.557 68.868 0.084 0.000 0.871 69 T HN 0.067 nan 8.240 nan 0.000 0.454 70 I N 2.259 122.802 120.570 -0.046 0.000 2.091 70 I HA -0.204 3.966 4.170 -0.000 0.000 0.239 70 I C 2.591 178.647 176.117 -0.102 0.000 1.061 70 I CA 1.777 63.033 61.300 -0.074 0.000 1.317 70 I CB -1.012 36.931 38.000 -0.096 0.000 1.031 70 I HN 0.384 nan 8.210 nan 0.000 0.401 71 K N 0.197 120.533 120.400 -0.107 0.000 2.063 71 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 71 K C 2.206 178.740 176.600 -0.111 0.000 1.048 71 K CA 1.316 57.522 56.287 -0.135 0.000 0.928 71 K CB -0.234 32.218 32.500 -0.079 0.000 0.713 71 K HN 0.310 nan 8.250 nan 0.000 0.442 72 R N 0.478 120.929 120.500 -0.083 0.000 2.096 72 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 72 R C 2.475 178.712 176.300 -0.105 0.000 1.139 72 R CA 1.571 57.601 56.100 -0.116 0.000 0.952 72 R CB -0.555 29.645 30.300 -0.166 0.000 0.854 72 R HN 0.240 nan 8.270 nan 0.000 0.436 73 A N 1.533 124.322 122.820 -0.053 0.000 1.883 73 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 73 A C 2.115 179.675 177.584 -0.041 0.000 1.186 73 A CA 1.601 53.630 52.037 -0.012 0.000 0.624 73 A CB -0.495 18.518 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 2.139 74 R HA -0.098 4.242 4.340 -0.000 0.000 0.243 74 R C 1.896 178.238 176.300 0.069 0.000 1.145 74 R CA 1.618 57.578 56.100 -0.232 0.000 0.976 74 R CB -0.607 29.201 30.300 -0.820 0.000 0.866 74 R HN 0.586 nan 8.270 nan 0.000 0.449 75 I N 0.582 121.195 120.570 0.070 0.000 2.353 75 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 75 I C 1.592 177.762 176.117 0.088 0.000 1.119 75 I CA 0.755 62.145 61.300 0.151 0.000 1.417 75 I CB -0.091 37.949 38.000 0.067 0.000 1.078 75 I HN 0.121 nan 8.210 nan 0.000 0.421 76 L N 0.760 122.002 121.223 0.032 0.000 2.650 76 L HA 0.107 4.447 4.340 -0.000 0.000 0.235 76 L C 1.748 178.649 176.870 0.052 0.000 1.149 76 L CA 1.229 56.084 54.840 0.025 0.000 0.887 76 L CB -1.375 40.685 42.059 0.001 0.000 1.021 76 L HN 0.533 nan 8.230 nan 0.000 0.441 77 G N -0.620 108.230 108.800 0.083 0.000 2.267 77 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 77 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 77 G C 1.207 176.149 174.900 0.069 0.000 0.998 77 G CA 0.633 45.787 45.100 0.091 0.000 0.620 77 G HN 0.349 nan 8.290 nan 0.000 0.529 78 L N 0.052 121.306 121.223 0.051 0.000 1.921 78 L HA 0.114 4.454 4.340 -0.000 0.000 0.219 78 L C 1.959 178.846 176.870 0.028 0.000 1.081 78 L CA 1.138 56.003 54.840 0.041 0.000 0.771 78 L CB -0.797 41.290 42.059 0.047 0.000 0.888 78 L HN 0.217 nan 8.230 nan 0.000 0.433 79 L N 0.512 121.736 121.223 0.002 0.000 2.426 79 L HA 0.150 4.490 4.340 -0.000 0.000 0.271 79 L C -1.987 174.857 176.870 -0.043 0.000 1.169 79 L CA -1.785 53.037 54.840 -0.030 0.000 0.836 79 L CB 0.424 42.441 42.059 -0.071 0.000 1.112 79 L HN -0.071 nan 8.230 nan 0.000 0.465 80 P HA 0.090 nan 4.420 nan 0.000 0.274 80 P C -0.153 177.123 177.300 -0.039 0.000 1.260 80 P CA -0.097 63.029 63.100 0.043 0.000 0.793 80 P CB 0.544 32.271 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 0.208 4.735 4.527 0.000 0.000 0.284 81 F C 0.646 176.452 175.800 0.010 0.000 1.111 81 F CA 0.942 58.947 58.000 0.009 0.000 1.405 81 F CB 0.515 39.518 39.000 0.005 0.000 1.121 81 F HN 0.151 nan 8.300 nan 0.000 0.603 82 T N -0.340 114.324 114.554 0.183 0.000 2.893 82 T HA 0.310 4.660 4.350 -0.000 0.000 0.337 82 T C -1.483 173.262 174.700 0.076 0.000 1.587 82 T CA -1.039 61.123 62.100 0.104 0.000 1.066 82 T CB 2.485 71.412 68.868 0.098 0.000 1.414 82 T HN 0.146 nan 8.240 nan 0.000 0.488 83 E N 1.086 121.316 120.200 0.050 0.000 2.317 83 E HA 0.579 4.929 4.350 -0.000 0.000 0.270 83 E C -0.925 175.692 176.600 0.028 0.000 0.885 83 E CA -1.295 55.127 56.400 0.038 0.000 0.760 83 E CB 1.358 31.076 29.700 0.030 0.000 1.227 83 E HN 0.164 nan 8.360 nan 0.000 0.434 84 K N 1.760 122.174 120.400 0.023 0.000 2.527 84 K HA 0.004 4.324 4.320 -0.000 0.000 0.278 84 K C 0.103 176.712 176.600 0.015 0.000 0.981 84 K CA -0.384 55.914 56.287 0.018 0.000 1.009 84 K CB 0.318 32.827 32.500 0.014 0.000 0.895 84 K HN 0.506 nan 8.250 nan 0.000 0.493 85 L N 4.423 125.654 121.223 0.013 0.000 2.500 85 L HA -0.044 4.296 4.340 -0.000 0.000 0.272 85 L C 0.234 177.109 176.870 0.008 0.000 1.149 85 L CA 0.052 54.898 54.840 0.011 0.000 0.897 85 L CB 0.120 42.185 42.059 0.010 0.000 1.178 85 L HN 0.431 nan 8.230 nan 0.000 0.473 86 V N 3.570 123.488 119.914 0.007 0.000 3.566 86 V HA 0.221 4.341 4.120 -0.000 0.000 0.301 86 V C 1.027 177.123 176.094 0.004 0.000 1.105 86 V CA -0.913 61.390 62.300 0.005 0.000 1.142 86 V CB -0.094 31.731 31.823 0.003 0.000 1.107 86 V HN 0.961 nan 8.190 nan 0.000 0.481 87 R N 2.119 122.620 120.500 0.003 0.000 2.481 87 R HA -0.054 4.286 4.340 -0.000 0.000 0.291 87 R C 0.263 176.564 176.300 0.002 0.000 0.934 87 R CA 0.701 56.802 56.100 0.002 0.000 1.116 87 R CB -0.131 30.170 30.300 0.001 0.000 0.895 87 R HN 1.075 nan 8.270 nan 0.000 0.410 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