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 3oi2_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 0.000 176.596 176.600 -0.007 0.000 0.000 19 K CA 0.000 56.285 56.287 -0.003 0.000 0.000 19 K CB 0.000 32.498 32.500 -0.004 0.000 0.000 20 A N 1.409 124.225 122.820 -0.007 0.000 2.458 20 A HA 0.432 4.752 4.320 -0.000 0.000 0.304 20 A C -1.669 175.908 177.584 -0.011 0.000 1.026 20 A CA -0.803 51.226 52.037 -0.013 0.000 1.021 20 A CB 0.676 19.663 19.000 -0.022 0.000 1.479 20 A HN -0.063 nan 8.150 nan 0.000 0.385 21 K N 2.054 122.450 120.400 -0.007 0.000 2.285 21 K HA 0.353 4.673 4.320 -0.000 0.000 0.286 21 K C 0.670 177.262 176.600 -0.014 0.000 1.072 21 K CA -0.363 55.925 56.287 0.002 0.000 0.913 21 K CB 1.442 33.951 32.500 0.015 0.000 1.067 21 K HN 0.517 nan 8.250 nan 0.000 0.479 22 V N 3.630 123.532 119.914 -0.020 0.000 3.478 22 V HA -0.042 4.078 4.120 -0.000 0.000 0.323 22 V C 1.493 177.550 176.094 -0.061 0.000 1.241 22 V CA 0.599 62.848 62.300 -0.086 0.000 1.274 22 V CB -0.776 30.959 31.823 -0.147 0.000 1.115 22 V HN 0.606 nan 8.190 nan 0.000 0.424 23 K N 1.431 121.843 120.400 0.019 0.000 2.399 23 K HA 0.337 4.657 4.320 -0.000 0.000 0.196 23 K C 1.660 178.297 176.600 0.062 0.000 1.117 23 K CA 1.168 57.509 56.287 0.091 0.000 0.965 23 K CB 0.176 32.755 32.500 0.133 0.000 0.983 23 K HN 0.230 nan 8.250 nan 0.000 0.531 24 A N 0.161 122.993 122.820 0.021 0.000 2.275 24 A HA 0.148 4.468 4.320 -0.000 0.000 0.212 24 A C 1.353 178.924 177.584 -0.022 0.000 1.201 24 A CA 0.585 52.629 52.037 0.013 0.000 0.843 24 A CB -0.480 18.526 19.000 0.011 0.000 0.873 24 A HN 0.325 nan 8.150 nan 0.000 0.492 25 T N 0.398 114.914 114.554 -0.063 0.000 3.055 25 T HA 0.231 4.581 4.350 -0.000 0.000 0.265 25 T C 0.374 175.003 174.700 -0.118 0.000 1.111 25 T CA 0.799 62.838 62.100 -0.103 0.000 1.118 25 T CB -0.342 68.430 68.868 -0.160 0.000 0.909 25 T HN 0.342 nan 8.240 nan 0.000 0.501 26 L N -0.365 120.791 121.223 -0.111 0.000 2.388 26 L HA 0.692 5.032 4.340 -0.000 0.000 0.264 26 L C 0.900 177.799 176.870 0.048 0.000 0.998 26 L CA -1.338 53.439 54.840 -0.105 0.000 0.817 26 L CB 1.812 43.663 42.059 -0.347 0.000 1.338 26 L HN 0.027 nan 8.230 nan 0.000 0.414 27 G N 0.010 108.859 108.800 0.082 0.000 2.735 27 G HA2 0.171 4.130 3.960 -0.000 0.000 0.192 27 G HA3 0.171 4.130 3.960 -0.000 0.000 0.192 27 G C -0.265 174.760 174.900 0.208 0.000 1.547 27 G CA -0.485 44.685 45.100 0.118 0.000 1.080 27 G HN 0.665 nan 8.290 nan 0.000 0.569 28 E N 0.866 121.147 120.200 0.135 0.000 2.168 28 E HA 0.216 4.566 4.350 -0.000 0.000 0.254 28 E C -0.997 175.700 176.600 0.162 0.000 1.228 28 E CA 0.131 56.595 56.400 0.107 0.000 0.956 28 E CB -0.260 29.470 29.700 0.050 0.000 1.031 28 E HN 0.308 nan 8.360 nan 0.000 0.441 29 F N 0.946 120.912 119.950 0.028 0.000 2.529 29 F HA 0.392 4.919 4.527 0.000 0.000 0.320 29 F C -0.545 175.280 175.800 0.041 0.000 1.118 29 F CA -1.616 56.405 58.000 0.035 0.000 0.915 29 F CB 1.185 40.216 39.000 0.052 0.000 1.161 29 F HN -0.016 nan 8.300 nan 0.000 0.445 30 D N 5.071 125.404 120.400 -0.113 0.000 2.389 30 D HA 0.322 4.962 4.640 -0.000 0.000 0.247 30 D C -0.632 175.565 176.300 -0.171 0.000 1.128 30 D CA -0.117 53.763 54.000 -0.200 0.000 0.884 30 D CB 1.038 41.803 40.800 -0.058 0.000 1.194 30 D HN 0.739 nan 8.370 nan 0.000 0.441 31 L N 2.767 123.834 121.223 -0.259 0.000 2.353 31 L HA 0.753 5.093 4.340 -0.000 0.000 0.270 31 L C 0.388 177.232 176.870 -0.043 0.000 1.003 31 L CA -0.820 53.976 54.840 -0.074 0.000 0.862 31 L CB 1.543 43.538 42.059 -0.107 0.000 1.221 31 L HN 0.502 nan 8.230 nan 0.000 0.430 32 R N 1.110 121.628 120.500 0.030 0.000 1.795 32 R HA -0.057 4.283 4.340 -0.000 0.000 0.028 32 R C -0.464 175.924 176.300 0.146 0.000 0.822 32 R CA 0.477 56.613 56.100 0.060 0.000 3.500 32 R CB -0.720 29.587 30.300 0.011 0.000 0.762 32 R HN 0.765 nan 8.270 nan 0.000 0.576 33 D N 0.854 121.286 120.400 0.053 0.000 2.414 33 D HA 0.067 4.707 4.640 -0.000 0.000 0.242 33 D C -0.503 175.811 176.300 0.022 0.000 1.129 33 D CA 0.275 54.234 54.000 -0.069 0.000 0.885 33 D CB 0.482 41.209 40.800 -0.121 0.000 1.198 33 D HN 0.361 nan 8.370 nan 0.000 0.437 34 Y N 0.929 121.245 120.300 0.027 0.000 2.553 34 Y HA 0.550 5.100 4.550 -0.000 0.000 0.369 34 Y C 0.692 176.611 175.900 0.031 0.000 0.964 34 Y CA -0.738 57.379 58.100 0.029 0.000 1.156 34 Y CB 0.382 38.850 38.460 0.014 0.000 1.218 34 Y HN 0.330 nan 8.280 nan 0.000 0.630 35 R N 0.308 120.795 120.500 -0.023 0.000 2.702 35 R HA 0.040 4.380 4.340 -0.000 0.000 0.223 35 R C 0.351 176.665 176.300 0.023 0.000 0.953 35 R CA 0.127 56.223 56.100 -0.008 0.000 1.068 35 R CB 0.233 30.483 30.300 -0.083 0.000 1.600 35 R HN 0.425 nan 8.270 nan 0.000 0.602 36 N N 2.946 121.669 118.700 0.039 0.000 2.991 36 N HA -0.073 4.667 4.740 -0.000 0.000 0.324 36 N C 1.217 176.764 175.510 0.062 0.000 1.208 36 N CA 0.530 53.615 53.050 0.058 0.000 1.190 36 N CB -0.072 38.477 38.487 0.102 0.000 1.443 36 N HN 0.103 nan 8.380 nan 0.000 0.542 37 V N -1.113 118.827 119.914 0.044 0.000 2.250 37 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 37 V C 1.773 177.875 176.094 0.012 0.000 1.060 37 V CA 1.630 63.953 62.300 0.037 0.000 1.030 37 V CB -0.867 30.972 31.823 0.028 0.000 0.643 37 V HN 0.397 nan 8.190 nan 0.000 0.445 38 E N -0.037 120.160 120.200 -0.006 0.000 2.472 38 E HA -0.038 4.312 4.350 -0.000 0.000 0.200 38 E C 1.994 178.549 176.600 -0.075 0.000 1.046 38 E CA 1.022 57.400 56.400 -0.036 0.000 0.871 38 E CB 0.112 29.793 29.700 -0.032 0.000 0.806 38 E HN 0.645 nan 8.360 nan 0.000 0.533 39 V N 0.398 120.279 119.914 -0.055 0.000 2.521 39 V HA -0.116 4.004 4.120 -0.000 0.000 0.239 39 V C 2.041 178.057 176.094 -0.130 0.000 1.053 39 V CA 0.773 62.996 62.300 -0.129 0.000 1.073 39 V CB -0.128 31.677 31.823 -0.031 0.000 0.746 39 V HN 0.236 nan 8.190 nan 0.000 0.476 40 L N 0.084 121.357 121.223 0.083 0.000 2.072 40 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 40 L C 2.485 179.463 176.870 0.180 0.000 1.079 40 L CA 1.433 56.460 54.840 0.311 0.000 0.752 40 L CB -0.701 41.519 42.059 0.267 0.000 0.906 40 L HN 0.293 nan 8.230 nan 0.000 0.436 41 K N 1.188 121.613 120.400 0.042 0.000 2.366 41 K HA -0.216 4.104 4.320 -0.000 0.000 0.202 41 K C 1.710 178.259 176.600 -0.086 0.000 1.045 41 K CA 1.191 57.475 56.287 -0.005 0.000 0.934 41 K CB -0.255 32.232 32.500 -0.022 0.000 0.746 41 K HN 0.033 nan 8.250 nan 0.000 0.470 42 R N -0.464 119.891 120.500 -0.242 0.000 2.823 42 R HA 0.093 4.433 4.340 -0.000 0.000 0.250 42 R C -0.629 175.251 176.300 -0.699 0.000 1.332 42 R CA 0.071 55.908 56.100 -0.438 0.000 1.259 42 R CB -0.247 29.724 30.300 -0.548 0.000 1.225 42 R HN 0.136 nan 8.270 nan 0.000 0.545 43 F N -0.606 119.310 119.950 -0.057 0.000 2.671 43 F HA 0.234 4.761 4.527 0.000 0.000 0.384 43 F C -0.206 175.574 175.800 -0.032 0.000 1.351 43 F CA -0.365 57.612 58.000 -0.038 0.000 1.151 43 F CB 1.110 40.095 39.000 -0.024 0.000 1.147 43 F HN 0.007 nan 8.300 nan 0.000 0.513 44 L N -0.274 120.996 121.223 0.078 0.000 3.695 44 L HA 0.171 4.511 4.340 -0.000 0.000 0.349 44 L C 0.782 177.663 176.870 0.019 0.000 1.304 44 L CA 0.089 54.958 54.840 0.048 0.000 1.078 44 L CB -0.023 42.057 42.059 0.034 0.000 1.440 44 L HN 0.227 nan 8.230 nan 0.000 0.620 45 S N -0.776 114.929 115.700 0.008 0.000 3.238 45 S HA -0.281 4.189 4.470 -0.000 0.000 0.635 45 S C 0.606 175.204 174.600 -0.004 0.000 2.771 45 S CA 0.833 59.034 58.200 0.000 0.000 2.973 45 S CB -0.461 62.745 63.200 0.010 0.000 0.332 45 S HN 0.338 nan 8.310 nan 0.000 1.788 46 E N 0.642 120.841 120.200 -0.002 0.000 2.423 46 E HA 0.286 4.636 4.350 -0.000 0.000 0.198 46 E C 0.591 177.195 176.600 0.006 0.000 1.038 46 E CA 0.435 56.835 56.400 -0.001 0.000 1.011 46 E CB 0.325 30.023 29.700 -0.004 0.000 1.118 46 E HN 0.625 nan 8.360 nan 0.000 0.451 47 T N -2.016 112.545 114.554 0.010 0.000 3.147 47 T HA 0.207 4.557 4.350 -0.000 0.000 0.275 47 T C 0.938 175.652 174.700 0.023 0.000 0.879 47 T CA 0.550 62.660 62.100 0.017 0.000 0.863 47 T CB 0.957 69.835 68.868 0.017 0.000 1.236 47 T HN 0.332 nan 8.240 nan 0.000 0.582 48 G N 1.875 110.686 108.800 0.019 0.000 2.380 48 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.197 48 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.197 48 G C -0.041 174.867 174.900 0.013 0.000 1.001 48 G CA -0.616 44.495 45.100 0.019 0.000 0.668 48 G HN 0.355 nan 8.290 nan 0.000 0.483 49 K N 1.190 121.602 120.400 0.020 0.000 2.485 49 K HA 0.204 4.524 4.320 -0.000 0.000 0.277 49 K C 0.380 176.993 176.600 0.022 0.000 0.990 49 K CA -0.087 56.212 56.287 0.020 0.000 0.994 49 K CB 0.985 33.499 32.500 0.023 0.000 0.906 49 K HN 0.157 nan 8.250 nan 0.000 0.488 50 I N 4.369 124.948 120.570 0.015 0.000 2.389 50 I HA 0.029 4.199 4.170 -0.000 0.000 0.295 50 I C 0.822 176.964 176.117 0.041 0.000 1.117 50 I CA -0.371 60.943 61.300 0.023 0.000 1.317 50 I CB -0.899 37.093 38.000 -0.012 0.000 1.431 50 I HN 0.366 nan 8.210 nan 0.000 0.521 51 L N 9.236 130.508 121.223 0.082 0.000 2.578 51 L HA 0.035 4.375 4.340 -0.000 0.000 0.279 51 L C -1.564 175.350 176.870 0.073 0.000 1.227 51 L CA -0.951 53.941 54.840 0.086 0.000 0.900 51 L CB -0.178 41.956 42.059 0.124 0.000 1.144 51 L HN 0.381 nan 8.230 nan 0.000 0.496 52 P HA 0.094 nan 4.420 nan 0.000 0.275 52 P C -0.115 177.215 177.300 0.049 0.000 1.266 52 P CA -0.420 62.702 63.100 0.037 0.000 0.793 52 P CB 0.543 32.260 31.700 0.028 0.000 1.074 53 R N -0.281 120.241 120.500 0.037 0.000 2.328 53 R HA -0.019 4.321 4.340 -0.000 0.000 0.207 53 R C 2.464 178.790 176.300 0.043 0.000 1.056 53 R CA 0.883 57.009 56.100 0.044 0.000 1.016 53 R CB -0.375 29.944 30.300 0.031 0.000 0.872 53 R HN 0.424 nan 8.270 nan 0.000 0.471 54 R N 0.114 120.635 120.500 0.035 0.000 2.061 54 R HA -0.004 4.336 4.340 -0.000 0.000 0.230 54 R C 1.985 178.305 176.300 0.033 0.000 1.140 54 R CA 1.128 57.246 56.100 0.029 0.000 0.940 54 R CB -0.036 30.278 30.300 0.023 0.000 0.839 54 R HN 0.054 nan 8.270 nan 0.000 0.429 55 R N -0.107 120.417 120.500 0.040 0.000 2.127 55 R HA -0.030 4.310 4.340 -0.000 0.000 0.217 55 R C 2.365 178.698 176.300 0.056 0.000 1.074 55 R CA 1.715 57.838 56.100 0.038 0.000 0.991 55 R CB -0.676 29.645 30.300 0.034 0.000 0.895 55 R HN 0.437 nan 8.270 nan 0.000 0.450 56 T N -2.489 112.124 114.554 0.099 0.000 2.814 56 T HA 0.044 4.394 4.350 -0.000 0.000 0.254 56 T C 1.093 175.866 174.700 0.122 0.000 1.037 56 T CA 0.968 63.165 62.100 0.162 0.000 1.143 56 T CB -0.311 68.714 68.868 0.262 0.000 0.866 56 T HN 0.359 nan 8.240 nan 0.000 0.431 57 G N 1.884 110.739 108.800 0.092 0.000 2.462 57 G HA2 0.026 3.986 3.960 -0.000 0.000 0.283 57 G HA3 0.026 3.986 3.960 -0.000 0.000 0.283 57 G C -0.609 174.346 174.900 0.092 0.000 1.043 57 G CA 0.053 45.197 45.100 0.073 0.000 1.300 57 G HN 0.619 nan 8.290 nan 0.000 0.518 58 L N 0.293 121.565 121.223 0.082 0.000 2.211 58 L HA 0.908 5.248 4.340 -0.000 0.000 0.259 58 L C 1.053 177.948 176.870 0.042 0.000 1.031 58 L CA -0.197 54.689 54.840 0.077 0.000 0.877 58 L CB 1.356 43.460 42.059 0.076 0.000 1.457 58 L HN 0.654 nan 8.230 nan 0.000 0.466 59 S N -0.526 115.192 115.700 0.030 0.000 2.645 59 S HA 0.534 5.004 4.470 -0.000 0.000 0.266 59 S C 1.159 175.762 174.600 0.004 0.000 1.258 59 S CA 0.174 58.382 58.200 0.014 0.000 0.990 59 S CB 1.098 64.303 63.200 0.008 0.000 0.967 59 S HN 0.717 nan 8.310 nan 0.000 0.556 60 A N 2.444 125.264 122.820 0.000 0.000 1.841 60 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 60 A C 2.178 179.754 177.584 -0.013 0.000 1.199 60 A CA 1.969 54.004 52.037 -0.005 0.000 0.621 60 A CB -1.210 17.787 19.000 -0.004 0.000 0.835 60 A HN 0.953 nan 8.150 nan 0.000 0.445 61 K N -0.214 120.178 120.400 -0.014 0.000 2.103 61 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 61 K C 1.945 178.526 176.600 -0.031 0.000 1.048 61 K CA 1.770 58.045 56.287 -0.021 0.000 0.930 61 K CB -0.197 32.291 32.500 -0.020 0.000 0.716 61 K HN 0.703 nan 8.250 nan 0.000 0.444 62 E N 0.357 120.539 120.200 -0.029 0.000 2.005 62 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 62 E C 2.026 178.591 176.600 -0.058 0.000 1.010 62 E CA 1.398 57.773 56.400 -0.041 0.000 0.825 62 E CB -0.221 29.467 29.700 -0.020 0.000 0.769 62 E HN 0.211 nan 8.360 nan 0.000 0.456 63 Q N 0.874 120.647 119.800 -0.046 0.000 2.522 63 Q HA -0.160 4.180 4.340 -0.000 0.000 0.216 63 Q C 1.596 177.557 176.000 -0.065 0.000 0.986 63 Q CA 1.204 56.969 55.803 -0.063 0.000 0.901 63 Q CB 0.052 28.773 28.738 -0.029 0.000 0.954 63 Q HN 0.138 nan 8.270 nan 0.000 0.502 64 R N -0.717 119.752 120.500 -0.053 0.000 2.033 64 R HA 0.004 4.344 4.340 -0.000 0.000 0.219 64 R C 2.279 178.543 176.300 -0.059 0.000 1.223 64 R CA 1.121 57.193 56.100 -0.048 0.000 0.971 64 R CB -0.726 29.553 30.300 -0.034 0.000 0.855 64 R HN 0.455 nan 8.270 nan 0.000 0.452 65 I N 0.650 121.187 120.570 -0.055 0.000 2.300 65 I HA -0.264 3.906 4.170 -0.000 0.000 0.252 65 I C 2.174 178.249 176.117 -0.070 0.000 1.119 65 I CA 1.458 62.726 61.300 -0.053 0.000 1.384 65 I CB -0.694 37.278 38.000 -0.047 0.000 1.062 65 I HN 0.104 nan 8.210 nan 0.000 0.426 66 L N 1.609 122.768 121.223 -0.107 0.000 1.943 66 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 66 L C 2.727 179.511 176.870 -0.144 0.000 1.074 66 L CA 2.663 57.401 54.840 -0.171 0.000 0.759 66 L CB -1.145 40.724 42.059 -0.317 0.000 0.888 66 L HN 0.309 nan 8.230 nan 0.000 0.433 67 A N -0.902 121.835 122.820 -0.137 0.000 1.958 67 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 67 A C 2.240 179.777 177.584 -0.078 0.000 1.178 67 A CA 2.281 54.256 52.037 -0.103 0.000 0.642 67 A CB -0.682 18.272 19.000 -0.077 0.000 0.816 67 A HN 0.489 nan 8.150 nan 0.000 0.453 68 K N -0.252 120.108 120.400 -0.066 0.000 1.991 68 K HA -0.118 4.202 4.320 -0.000 0.000 0.212 68 K C 2.370 178.934 176.600 -0.060 0.000 1.049 68 K CA 2.202 58.456 56.287 -0.055 0.000 0.932 68 K CB -1.201 31.271 32.500 -0.046 0.000 0.717 68 K HN 0.715 nan 8.250 nan 0.000 0.441 69 T N 0.156 114.683 114.554 -0.045 0.000 2.708 69 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 69 T C 1.932 176.617 174.700 -0.025 0.000 1.037 69 T CA 1.195 63.282 62.100 -0.022 0.000 1.146 69 T CB -0.481 68.425 68.868 0.062 0.000 0.865 69 T HN 0.003 nan 8.240 nan 0.000 0.435 70 I N 2.105 122.651 120.570 -0.040 0.000 2.121 70 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 70 I C 2.645 178.704 176.117 -0.096 0.000 1.047 70 I CA 2.060 63.327 61.300 -0.056 0.000 1.308 70 I CB -0.745 37.203 38.000 -0.088 0.000 1.015 70 I HN 0.418 nan 8.210 nan 0.000 0.410 71 K N 0.162 120.500 120.400 -0.104 0.000 2.001 71 K HA -0.216 4.104 4.320 -0.000 0.000 0.214 71 K C 2.144 178.684 176.600 -0.099 0.000 1.050 71 K CA 1.623 57.838 56.287 -0.120 0.000 0.934 71 K CB -0.266 32.197 32.500 -0.061 0.000 0.718 71 K HN 0.315 nan 8.250 nan 0.000 0.443 72 R N 0.455 120.897 120.500 -0.096 0.000 2.143 72 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 72 R C 2.464 178.728 176.300 -0.060 0.000 1.126 72 R CA 1.778 57.801 56.100 -0.128 0.000 0.927 72 R CB -0.811 29.298 30.300 -0.320 0.000 0.860 72 R HN 0.282 nan 8.270 nan 0.000 0.433 73 A N 1.070 123.883 122.820 -0.013 0.000 1.997 73 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 73 A C 2.157 179.747 177.584 0.010 0.000 1.172 73 A CA 1.835 53.906 52.037 0.057 0.000 0.645 73 A CB -0.520 18.531 19.000 0.086 0.000 0.813 73 A HN 0.290 nan 8.150 nan 0.000 0.454 74 R N -0.790 119.653 120.500 -0.095 0.000 2.092 74 R HA 0.021 4.361 4.340 -0.000 0.000 0.231 74 R C 1.984 178.391 176.300 0.178 0.000 1.119 74 R CA 1.418 57.395 56.100 -0.205 0.000 0.970 74 R CB -0.375 29.384 30.300 -0.903 0.000 0.864 74 R HN 0.627 nan 8.270 nan 0.000 0.440 75 I N 0.668 121.344 120.570 0.176 0.000 2.226 75 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 75 I C 1.091 177.300 176.117 0.152 0.000 1.100 75 I CA 0.843 62.281 61.300 0.230 0.000 1.374 75 I CB -0.120 37.947 38.000 0.111 0.000 1.057 75 I HN 0.133 nan 8.210 nan 0.000 0.413 76 L N 1.305 122.591 121.223 0.104 0.000 2.713 76 L HA 0.130 4.470 4.340 -0.000 0.000 0.245 76 L C 1.632 178.561 176.870 0.098 0.000 1.169 76 L CA 0.821 55.717 54.840 0.093 0.000 0.962 76 L CB -1.808 40.312 42.059 0.102 0.000 1.161 76 L HN 0.510 nan 8.230 nan 0.000 0.427 77 G N -0.216 108.659 108.800 0.125 0.000 2.200 77 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 77 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 77 G C 1.141 176.094 174.900 0.089 0.000 0.993 77 G CA 0.966 46.135 45.100 0.115 0.000 0.701 77 G HN 0.456 nan 8.290 nan 0.000 0.524 78 L N -1.247 120.024 121.223 0.079 0.000 2.056 78 L HA 0.323 4.663 4.340 -0.000 0.000 0.202 78 L C 1.747 178.643 176.870 0.042 0.000 1.086 78 L CA 0.452 55.328 54.840 0.060 0.000 0.758 78 L CB -0.348 41.751 42.059 0.067 0.000 0.912 78 L HN 0.175 nan 8.230 nan 0.000 0.446 79 L N 1.142 122.374 121.223 0.015 0.000 2.319 79 L HA 0.246 4.586 4.340 -0.000 0.000 0.280 79 L C -2.095 174.751 176.870 -0.040 0.000 1.099 79 L CA -1.711 53.112 54.840 -0.029 0.000 0.828 79 L CB 0.773 42.782 42.059 -0.082 0.000 1.150 79 L HN -0.182 nan 8.230 nan 0.000 0.442 80 P HA -0.064 nan 4.420 nan 0.000 0.265 80 P C -0.048 177.248 177.300 -0.007 0.000 1.187 80 P CA 0.326 63.453 63.100 0.045 0.000 0.766 80 P CB 0.364 32.086 31.700 0.038 0.000 0.820 81 F N 0.233 120.194 119.950 0.018 0.000 2.743 81 F HA 0.124 4.651 4.527 -0.000 0.000 0.297 81 F C 1.367 177.175 175.800 0.015 0.000 1.131 81 F CA 1.081 59.090 58.000 0.015 0.000 1.426 81 F CB 0.603 39.610 39.000 0.011 0.000 1.116 81 F HN 0.269 nan 8.300 nan 0.000 0.583 82 T N -0.915 113.733 114.554 0.157 0.000 2.676 82 T HA 0.384 4.734 4.350 -0.000 0.000 0.308 82 T C -2.006 172.735 174.700 0.069 0.000 1.740 82 T CA -0.747 61.413 62.100 0.099 0.000 0.982 82 T CB 1.235 70.167 68.868 0.107 0.000 1.724 82 T HN 0.224 nan 8.240 nan 0.000 0.497 83 E N 0.602 120.831 120.200 0.048 0.000 2.417 83 E HA 0.552 4.902 4.350 -0.000 0.000 0.280 83 E C -1.815 174.801 176.600 0.027 0.000 1.112 83 E CA -1.262 55.160 56.400 0.036 0.000 0.863 83 E CB 0.844 30.561 29.700 0.029 0.000 1.346 83 E HN 0.208 nan 8.360 nan 0.000 0.443 84 K N 1.029 121.442 120.400 0.021 0.000 2.130 84 K HA 0.404 4.724 4.320 -0.000 0.000 0.268 84 K C -0.288 176.320 176.600 0.013 0.000 0.983 84 K CA -1.009 55.288 56.287 0.017 0.000 0.893 84 K CB 1.236 33.745 32.500 0.015 0.000 1.066 84 K HN 0.535 nan 8.250 nan 0.000 0.450 85 L N 2.175 123.405 121.223 0.011 0.000 2.461 85 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 85 L C -0.780 176.094 176.870 0.006 0.000 1.197 85 L CA 0.125 54.970 54.840 0.008 0.000 0.836 85 L CB 0.778 42.841 42.059 0.007 0.000 1.105 85 L HN 0.286 nan 8.230 nan 0.000 0.477 86 V N 5.766 125.683 119.914 0.004 0.000 2.444 86 V HA 0.580 4.700 4.120 -0.000 0.000 0.294 86 V C -0.086 176.009 176.094 0.002 0.000 1.022 86 V CA -0.865 61.437 62.300 0.003 0.000 0.850 86 V CB 1.010 32.834 31.823 0.002 0.000 0.992 86 V HN 0.817 nan 8.190 nan 0.000 0.426 87 R N 3.213 123.714 120.500 0.002 0.000 1.385 87 R HA -0.097 4.243 4.340 -0.000 0.000 0.414 87 R C -0.976 175.325 176.300 0.001 0.000 1.295 87 R CA 0.211 56.311 56.100 0.001 0.000 0.975 87 R CB -0.109 30.191 30.300 0.000 0.000 3.046 87 R HN 0.766 nan 8.270 nan 0.000 0.499 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