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 3n8b_1_A DATA FIRST_RESID 8 DATA SEQUENCE ERGEVYSEKX FTESERTYFX NVKENRKGDY FLNIVESKRS PSGDFERHSI DATA SEQUENCE FVYEENXNEF ESNLLKAIAV IKQKV 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 8 E HA 0.000 nan 4.350 nan 0.000 0.000 8 E C 0.000 176.583 176.600 -0.029 0.000 0.000 8 E CA 0.000 56.382 56.400 -0.030 0.000 0.000 8 E CB 0.000 29.677 29.700 -0.038 0.000 0.000 9 R N 2.552 123.041 120.500 -0.017 0.000 2.504 9 R HA 0.193 4.557 4.340 0.040 0.000 0.291 9 R C 0.935 177.226 176.300 -0.015 0.000 0.974 9 R CA 2.207 58.301 56.100 -0.010 0.000 1.077 9 R CB -0.015 30.285 30.300 0.000 0.000 0.926 9 R HN 0.883 nan 8.270 nan 0.000 0.407 10 G N 2.905 111.693 108.800 -0.020 0.000 2.217 10 G HA2 -0.296 3.688 3.960 0.040 0.000 0.246 10 G HA3 -0.296 3.688 3.960 0.040 0.000 0.246 10 G C -0.047 174.797 174.900 -0.093 0.000 0.990 10 G CA 0.328 45.411 45.100 -0.028 0.000 0.627 10 G HN 0.628 nan 8.290 nan 0.000 0.522 11 E N 0.248 120.390 120.200 -0.098 0.000 2.155 11 E HA 0.581 4.955 4.350 0.040 0.000 0.264 11 E C 1.118 177.636 176.600 -0.137 0.000 0.886 11 E CA -0.459 55.861 56.400 -0.133 0.000 0.752 11 E CB 1.503 31.146 29.700 -0.095 0.000 1.133 11 E HN 0.057 nan 8.360 nan 0.000 0.414 12 V N 4.811 124.601 119.914 -0.207 0.000 2.599 12 V HA 0.052 4.196 4.120 0.040 0.000 0.245 12 V C -0.029 176.050 176.094 -0.025 0.000 1.046 12 V CA 0.601 62.785 62.300 -0.193 0.000 1.065 12 V CB -0.134 31.388 31.823 -0.501 0.000 0.703 12 V HN 0.628 nan 8.190 nan 0.000 0.464 13 Y N -0.699 119.496 120.300 -0.174 0.000 2.482 13 Y HA 0.632 5.209 4.550 0.044 0.000 0.334 13 Y C -0.783 175.069 175.900 -0.081 0.000 1.091 13 Y CA -0.440 57.598 58.100 -0.102 0.000 1.027 13 Y CB 2.110 40.514 38.460 -0.092 0.000 1.306 13 Y HN -0.139 nan 8.280 nan 0.000 0.446 14 S N 4.806 120.239 115.700 -0.444 0.000 2.649 14 S HA 0.519 5.013 4.470 0.040 0.000 0.274 14 S C -2.040 172.354 174.600 -0.345 0.000 1.176 14 S CA -0.605 57.459 58.200 -0.227 0.000 0.988 14 S CB 1.054 64.191 63.200 -0.105 0.000 1.071 14 S HN 0.663 nan 8.310 nan 0.000 0.478 15 E N 2.600 122.708 120.200 -0.153 0.000 2.317 15 E HA 0.436 4.810 4.350 0.040 0.000 0.270 15 E C -0.938 175.626 176.600 -0.060 0.000 0.885 15 E CA -0.673 55.655 56.400 -0.120 0.000 0.760 15 E CB 2.436 32.099 29.700 -0.061 0.000 1.227 15 E HN 0.640 nan 8.360 nan 0.000 0.434 19 T N -2.908 111.786 114.554 0.232 0.000 2.864 19 T HA 0.448 4.822 4.350 0.040 0.000 0.289 19 T C 0.120 174.900 174.700 0.133 0.000 1.082 19 T CA -0.755 61.445 62.100 0.167 0.000 1.009 19 T CB 2.052 71.022 68.868 0.170 0.000 1.234 19 T HN 0.660 nan 8.240 nan 0.000 0.526 20 E N 0.437 120.692 120.200 0.091 0.000 2.511 20 E HA 0.100 4.474 4.350 0.040 0.000 0.196 20 E C 0.927 177.563 176.600 0.060 0.000 1.066 20 E CA 0.095 56.533 56.400 0.063 0.000 0.871 20 E CB 0.137 29.862 29.700 0.042 0.000 0.863 20 E HN 0.682 nan 8.360 nan 0.000 0.520 21 S N 0.780 116.522 115.700 0.070 0.000 2.719 21 S HA 0.083 4.578 4.470 0.040 0.000 0.285 21 S C 1.064 175.695 174.600 0.053 0.000 1.137 21 S CA -0.808 57.425 58.200 0.055 0.000 1.012 21 S CB 1.120 64.353 63.200 0.056 0.000 1.134 21 S HN 0.098 nan 8.310 nan 0.000 0.544 22 E N -0.003 120.217 120.200 0.033 0.000 2.512 22 E HA -0.015 4.359 4.350 0.040 0.000 0.195 22 E C -0.187 176.418 176.600 0.008 0.000 1.083 22 E CA 0.157 56.575 56.400 0.030 0.000 0.873 22 E CB -0.285 29.416 29.700 0.002 0.000 0.897 22 E HN 0.526 nan 8.360 nan 0.000 0.514 23 R N 0.612 121.088 120.500 -0.039 0.000 2.294 23 R HA 0.436 4.800 4.340 0.040 0.000 0.319 23 R C -0.582 175.509 176.300 -0.348 0.000 0.984 23 R CA -0.233 55.741 56.100 -0.209 0.000 0.861 23 R CB 1.535 31.703 30.300 -0.219 0.000 1.104 23 R HN -0.081 nan 8.270 nan 0.000 0.451 24 T N 2.680 116.952 114.554 -0.469 0.000 2.863 24 T HA 0.459 4.833 4.350 0.040 0.000 0.285 24 T C -1.065 173.211 174.700 -0.707 0.000 1.009 24 T CA -0.589 61.200 62.100 -0.519 0.000 0.989 24 T CB 0.854 69.466 68.868 -0.427 0.000 1.004 24 T HN 0.300 nan 8.240 nan 0.000 0.455 25 Y N 0.859 120.957 120.300 -0.338 0.000 2.509 25 Y HA 0.760 5.334 4.550 0.041 0.000 0.341 25 Y C -0.416 175.173 175.900 -0.519 0.000 1.038 25 Y CA -1.163 56.797 58.100 -0.233 0.000 1.089 25 Y CB 1.328 39.725 38.460 -0.105 0.000 1.241 25 Y HN 0.571 nan 8.280 nan 0.000 0.468 29 V N 1.722 121.622 119.914 -0.024 0.000 2.409 29 V HA 0.489 4.633 4.120 0.040 0.000 0.291 29 V C -0.223 175.641 176.094 -0.384 0.000 1.020 29 V CA -0.342 61.827 62.300 -0.218 0.000 0.848 29 V CB 1.394 33.096 31.823 -0.202 0.000 0.990 29 V HN 0.554 nan 8.190 nan 0.000 0.430 30 K N 2.747 122.750 120.400 -0.661 0.000 2.295 30 K HA 0.685 5.029 4.320 0.040 0.000 0.239 30 K C -0.756 175.444 176.600 -0.667 0.000 0.991 30 K CA -0.811 55.024 56.287 -0.752 0.000 0.845 30 K CB 2.573 34.460 32.500 -1.021 0.000 1.197 30 K HN 0.733 nan 8.250 nan 0.000 0.441 31 E N 1.809 121.844 120.200 -0.275 0.000 2.234 31 E HA 0.126 4.500 4.350 0.040 0.000 0.266 31 E C -1.061 175.695 176.600 0.261 0.000 0.877 31 E CA -0.777 55.659 56.400 0.061 0.000 0.758 31 E CB 1.032 30.753 29.700 0.034 0.000 1.170 31 E HN 0.619 nan 8.360 nan 0.000 0.415 32 N N 2.954 121.890 118.700 0.394 0.000 2.418 32 N HA 0.097 4.861 4.740 0.040 0.000 0.283 32 N C 0.857 176.460 175.510 0.156 0.000 1.267 32 N CA -0.407 52.814 53.050 0.285 0.000 0.975 32 N CB 0.438 39.048 38.487 0.205 0.000 1.167 32 N HN 0.548 nan 8.380 nan 0.000 0.581 33 R N -0.283 120.273 120.500 0.093 0.000 2.105 33 R HA -0.079 4.286 4.340 0.040 0.000 0.239 33 R C 0.919 177.255 176.300 0.059 0.000 1.135 33 R CA 1.539 57.675 56.100 0.060 0.000 0.967 33 R CB -0.098 30.219 30.300 0.029 0.000 0.861 33 R HN 0.586 nan 8.270 nan 0.000 0.442 34 K N -1.363 119.074 120.400 0.061 0.000 2.459 34 K HA 0.087 4.431 4.320 0.040 0.000 0.193 34 K C 0.897 177.541 176.600 0.073 0.000 1.030 34 K CA 0.619 56.937 56.287 0.051 0.000 1.026 34 K CB 0.520 33.041 32.500 0.035 0.000 0.809 34 K HN 0.493 nan 8.250 nan 0.000 0.504 35 G N 1.445 110.314 108.800 0.116 0.000 2.175 35 G HA2 -0.206 3.778 3.960 0.040 0.000 0.244 35 G HA3 -0.206 3.778 3.960 0.040 0.000 0.244 35 G C -0.554 174.462 174.900 0.193 0.000 0.982 35 G CA -0.062 45.126 45.100 0.147 0.000 0.641 35 G HN 0.263 nan 8.290 nan 0.000 0.527 36 D N -0.045 120.475 120.400 0.200 0.000 2.399 36 D HA 0.349 5.014 4.640 0.040 0.000 0.241 36 D C 0.524 177.105 176.300 0.469 0.000 1.133 36 D CA 0.320 54.465 54.000 0.240 0.000 0.890 36 D CB 0.491 41.420 40.800 0.215 0.000 1.201 36 D HN 0.400 nan 8.370 nan 0.000 0.432 37 Y N 0.525 120.923 120.300 0.165 0.000 2.320 37 Y HA 0.394 4.967 4.550 0.039 0.000 0.324 37 Y C 0.329 176.382 175.900 0.255 0.000 1.190 37 Y CA -1.086 57.093 58.100 0.133 0.000 1.215 37 Y CB 1.065 39.550 38.460 0.043 0.000 1.221 37 Y HN 0.275 nan 8.280 nan 0.000 0.486 38 F N 0.964 120.996 119.950 0.136 0.000 2.626 38 F HA 0.632 5.180 4.527 0.035 0.000 0.311 38 F C -2.107 173.666 175.800 -0.045 0.000 1.088 38 F CA -1.535 56.468 58.000 0.005 0.000 0.949 38 F CB 0.958 39.905 39.000 -0.089 0.000 1.322 38 F HN 0.216 nan 8.300 nan 0.000 0.461 39 L N 2.908 124.139 121.223 0.012 0.000 2.307 39 L HA 0.578 4.943 4.340 0.040 0.000 0.282 39 L C -1.160 175.687 176.870 -0.038 0.000 1.051 39 L CA -0.214 54.577 54.840 -0.082 0.000 0.804 39 L CB 1.310 43.290 42.059 -0.131 0.000 1.197 39 L HN 0.838 nan 8.230 nan 0.000 0.431 40 N N 4.491 123.137 118.700 -0.089 0.000 2.410 40 N HA 0.519 5.284 4.740 0.040 0.000 0.287 40 N C -1.664 173.759 175.510 -0.145 0.000 1.044 40 N CA -0.361 52.570 53.050 -0.199 0.000 0.881 40 N CB 1.076 39.469 38.487 -0.157 0.000 1.405 40 N HN 0.555 nan 8.380 nan 0.000 0.490 41 I N 2.671 123.143 120.570 -0.163 0.000 2.404 41 I HA 0.480 4.674 4.170 0.040 0.000 0.293 41 I C -0.578 175.534 176.117 -0.008 0.000 0.992 41 I CA -1.058 60.229 61.300 -0.021 0.000 1.149 41 I CB 1.813 39.831 38.000 0.029 0.000 1.315 41 I HN 0.147 nan 8.210 nan 0.000 0.446 42 V N 5.317 125.300 119.914 0.115 0.000 2.656 42 V HA 0.387 4.531 4.120 0.040 0.000 0.307 42 V C -0.380 175.874 176.094 0.266 0.000 1.051 42 V CA -0.666 61.717 62.300 0.139 0.000 0.893 42 V CB 2.075 33.956 31.823 0.096 0.000 0.999 42 V HN 0.751 nan 8.190 nan 0.000 0.426 43 E N 2.415 122.745 120.200 0.216 0.000 2.165 43 E HA 0.503 4.877 4.350 0.040 0.000 0.266 43 E C -1.090 175.577 176.600 0.112 0.000 0.889 43 E CA -0.259 56.210 56.400 0.115 0.000 0.756 43 E CB 1.727 31.529 29.700 0.171 0.000 1.131 43 E HN 0.631 nan 8.360 nan 0.000 0.411 44 S N 4.666 120.389 115.700 0.038 0.000 2.438 44 S HA 0.288 4.782 4.470 0.040 0.000 0.316 44 S C -0.814 173.839 174.600 0.089 0.000 1.084 44 S CA -0.712 57.547 58.200 0.098 0.000 1.107 44 S CB 0.549 63.844 63.200 0.160 0.000 0.981 44 S HN 0.480 nan 8.310 nan 0.000 0.466 45 K N 4.203 124.692 120.400 0.148 0.000 2.307 45 K HA 0.320 4.664 4.320 0.040 0.000 0.263 45 K C -0.347 176.302 176.600 0.081 0.000 0.973 45 K CA -0.726 55.626 56.287 0.107 0.000 0.846 45 K CB 0.935 33.504 32.500 0.115 0.000 1.100 45 K HN 0.646 nan 8.250 nan 0.000 0.438 46 R N 2.591 123.089 120.500 -0.002 0.000 2.316 46 R HA 0.051 4.416 4.340 0.040 0.000 0.314 46 R C -0.004 176.162 176.300 -0.224 0.000 1.069 46 R CA 0.001 55.897 56.100 -0.340 0.000 0.959 46 R CB 0.607 30.688 30.300 -0.364 0.000 0.987 46 R HN 0.768 nan 8.270 nan 0.000 0.446 47 S N 4.387 119.936 115.700 -0.251 0.000 2.614 47 S HA 0.211 4.705 4.470 0.040 0.000 0.265 47 S C -1.684 172.831 174.600 -0.141 0.000 1.303 47 S CA -1.253 56.864 58.200 -0.139 0.000 1.000 47 S CB 1.365 64.502 63.200 -0.106 0.000 0.935 47 S HN 0.467 nan 8.310 nan 0.000 0.551 48 P HA -0.153 nan 4.420 nan 0.000 0.215 48 P C 1.757 179.010 177.300 -0.078 0.000 1.163 48 P CA 1.850 64.910 63.100 -0.067 0.000 0.894 48 P CB -0.268 31.407 31.700 -0.042 0.000 0.791 49 S N -1.625 114.030 115.700 -0.075 0.000 2.488 49 S HA -0.058 4.436 4.470 0.040 0.000 0.246 49 S C 1.574 176.112 174.600 -0.103 0.000 0.992 49 S CA 1.608 59.762 58.200 -0.077 0.000 0.963 49 S CB -1.315 61.847 63.200 -0.064 0.000 0.754 49 S HN 0.371 nan 8.310 nan 0.000 0.519 50 G N 0.062 108.752 108.800 -0.183 0.000 2.179 50 G HA2 -0.156 3.828 3.960 0.040 0.000 0.220 50 G HA3 -0.156 3.828 3.960 0.040 0.000 0.220 50 G C -0.425 174.270 174.900 -0.340 0.000 0.990 50 G CA 0.075 45.023 45.100 -0.254 0.000 0.646 50 G HN 0.567 nan 8.290 nan 0.000 0.517 51 D N 0.026 120.275 120.400 -0.252 0.000 2.304 51 D HA 0.544 5.208 4.640 0.040 0.000 0.247 51 D C -0.144 175.976 176.300 -0.300 0.000 1.089 51 D CA 0.224 54.128 54.000 -0.160 0.000 0.910 51 D CB 0.678 41.445 40.800 -0.055 0.000 1.199 51 D HN 0.080 nan 8.370 nan 0.000 0.426 52 F N 1.056 120.998 119.950 -0.012 0.000 2.388 52 F HA 0.156 4.707 4.527 0.040 0.000 0.358 52 F C 1.023 176.796 175.800 -0.045 0.000 1.122 52 F CA -0.898 57.091 58.000 -0.019 0.000 1.056 52 F CB 0.984 39.974 39.000 -0.018 0.000 1.155 52 F HN 0.162 nan 8.300 nan 0.000 0.461 53 E N 3.472 123.721 120.200 0.081 0.000 2.301 53 E HA 0.501 4.875 4.350 0.040 0.000 0.275 53 E C -0.723 175.785 176.600 -0.154 0.000 1.030 53 E CA -1.018 55.353 56.400 -0.049 0.000 0.852 53 E CB 1.929 31.612 29.700 -0.029 0.000 1.060 53 E HN 0.574 nan 8.360 nan 0.000 0.401 54 R N 2.101 122.395 120.500 -0.343 0.000 2.534 54 R HA 0.297 4.661 4.340 0.040 0.000 0.301 54 R C -1.187 174.802 176.300 -0.518 0.000 0.961 54 R CA -0.646 55.278 56.100 -0.293 0.000 0.871 54 R CB 1.180 31.394 30.300 -0.145 0.000 1.170 54 R HN 0.683 nan 8.270 nan 0.000 0.446 55 H N 1.076 120.156 119.070 0.016 0.000 2.609 55 H HA 0.314 4.894 4.556 0.039 0.000 0.344 55 H C -1.138 174.183 175.328 -0.012 0.000 1.040 55 H CA -0.608 55.449 56.048 0.015 0.000 1.216 55 H CB 2.354 32.136 29.762 0.034 0.000 1.529 55 H HN 0.446 nan 8.280 nan 0.000 0.519 56 S N 3.778 119.503 115.700 0.042 0.000 2.614 56 S HA 0.570 5.065 4.470 0.040 0.000 0.288 56 S C -0.811 173.679 174.600 -0.184 0.000 1.137 56 S CA -0.589 57.539 58.200 -0.121 0.000 0.992 56 S CB 0.662 63.751 63.200 -0.185 0.000 1.026 56 S HN 0.502 nan 8.310 nan 0.000 0.486 57 I N 4.184 124.588 120.570 -0.277 0.000 2.569 57 I HA 0.542 4.736 4.170 0.040 0.000 0.296 57 I C -1.278 174.567 176.117 -0.452 0.000 1.028 57 I CA -0.736 60.429 61.300 -0.224 0.000 1.082 57 I CB 1.743 39.708 38.000 -0.059 0.000 1.264 57 I HN 0.526 nan 8.210 nan 0.000 0.429 58 F N 4.729 124.628 119.950 -0.084 0.000 2.495 58 F HA 0.634 5.182 4.527 0.035 0.000 0.327 58 F C -0.256 175.305 175.800 -0.399 0.000 1.103 58 F CA -0.801 57.067 58.000 -0.219 0.000 0.949 58 F CB 1.999 40.880 39.000 -0.199 0.000 1.142 58 F HN -0.072 nan 8.300 nan 0.000 0.457 59 V N 3.380 123.076 119.914 -0.363 0.000 2.577 59 V HA 0.400 4.545 4.120 0.040 0.000 0.303 59 V C -0.960 174.875 176.094 -0.432 0.000 1.042 59 V CA -1.177 60.860 62.300 -0.438 0.000 0.872 59 V CB 1.462 32.858 31.823 -0.711 0.000 0.998 59 V HN 0.542 nan 8.190 nan 0.000 0.423 60 Y N 1.050 121.367 120.300 0.028 0.000 2.432 60 Y HA 0.329 4.891 4.550 0.020 0.000 0.322 60 Y C 1.637 177.578 175.900 0.069 0.000 1.246 60 Y CA -0.515 57.624 58.100 0.066 0.000 1.268 60 Y CB 0.890 39.342 38.460 -0.014 0.000 1.276 60 Y HN 0.668 nan 8.280 nan 0.000 0.499 61 E N 0.669 121.019 120.200 0.250 0.000 2.114 61 E HA -0.261 4.113 4.350 0.040 0.000 0.199 61 E C 1.785 178.455 176.600 0.117 0.000 1.008 61 E CA 1.747 58.242 56.400 0.159 0.000 0.810 61 E CB 0.068 29.856 29.700 0.145 0.000 0.739 61 E HN 0.737 nan 8.360 nan 0.000 0.456 62 E N 1.095 121.366 120.200 0.118 0.000 2.338 62 E HA -0.108 4.266 4.350 0.040 0.000 0.197 62 E C 0.126 176.781 176.600 0.091 0.000 1.007 62 E CA 0.656 57.107 56.400 0.085 0.000 0.849 62 E CB -0.219 29.520 29.700 0.065 0.000 0.774 62 E HN 0.277 nan 8.360 nan 0.000 0.506 66 E N 0.345 120.606 120.200 0.101 0.000 2.106 66 E HA -0.045 4.329 4.350 0.040 0.000 0.192 66 E C 1.541 178.207 176.600 0.110 0.000 0.984 66 E CA 0.863 57.316 56.400 0.088 0.000 0.806 66 E CB -0.000 29.753 29.700 0.088 0.000 0.750 66 E HN 0.253 nan 8.360 nan 0.000 0.458 67 F N 1.854 121.817 119.950 0.023 0.000 2.134 67 F HA -0.144 4.401 4.527 0.030 0.000 0.299 67 F C 2.215 178.019 175.800 0.007 0.000 1.097 67 F CA 1.933 59.945 58.000 0.019 0.000 1.264 67 F CB -0.136 38.879 39.000 0.026 0.000 1.001 67 F HN 0.030 nan 8.300 nan 0.000 0.479 68 E N -0.182 120.093 120.200 0.124 0.000 2.038 68 E HA -0.215 4.160 4.350 0.040 0.000 0.195 68 E C 2.267 178.818 176.600 -0.081 0.000 1.000 68 E CA 1.706 58.112 56.400 0.011 0.000 0.803 68 E CB -0.245 29.497 29.700 0.070 0.000 0.750 68 E HN 0.429 nan 8.360 nan 0.000 0.448 69 S N 0.986 116.661 115.700 -0.042 0.000 2.365 69 S HA -0.171 4.323 4.470 0.040 0.000 0.225 69 S C 1.733 176.278 174.600 -0.091 0.000 1.039 69 S CA 1.195 59.366 58.200 -0.049 0.000 1.033 69 S CB -0.419 62.770 63.200 -0.019 0.000 0.887 69 S HN 0.321 nan 8.310 nan 0.000 0.447 70 N N 1.199 119.823 118.700 -0.127 0.000 2.120 70 N HA -0.039 4.725 4.740 0.040 0.000 0.188 70 N C 1.751 177.125 175.510 -0.226 0.000 1.024 70 N CA 0.853 53.807 53.050 -0.159 0.000 0.852 70 N CB -0.471 37.916 38.487 -0.166 0.000 1.003 70 N HN 0.303 nan 8.380 nan 0.000 0.424 71 L N 1.288 122.298 121.223 -0.356 0.000 2.027 71 L HA -0.047 4.317 4.340 0.040 0.000 0.206 71 L C 2.130 178.887 176.870 -0.189 0.000 1.074 71 L CA 1.279 55.908 54.840 -0.351 0.000 0.745 71 L CB -0.525 41.243 42.059 -0.484 0.000 0.898 71 L HN 0.085 nan 8.230 nan 0.000 0.433 72 L N -0.588 120.548 121.223 -0.146 0.000 2.083 72 L HA -0.230 4.134 4.340 0.040 0.000 0.209 72 L C 2.627 179.451 176.870 -0.076 0.000 1.083 72 L CA 1.417 56.202 54.840 -0.091 0.000 0.752 72 L CB -0.669 41.350 42.059 -0.066 0.000 0.899 72 L HN 0.287 nan 8.230 nan 0.000 0.433 73 K N 0.081 120.433 120.400 -0.080 0.000 2.057 73 K HA -0.141 4.203 4.320 0.040 0.000 0.207 73 K C 2.261 178.824 176.600 -0.062 0.000 1.049 73 K CA 1.398 57.648 56.287 -0.062 0.000 0.931 73 K CB -0.212 32.253 32.500 -0.057 0.000 0.714 73 K HN 0.286 nan 8.250 nan 0.000 0.440 74 A N 1.349 124.121 122.820 -0.079 0.000 1.898 74 A HA -0.113 4.231 4.320 0.040 0.000 0.216 74 A C 2.077 179.624 177.584 -0.061 0.000 1.181 74 A CA 1.147 53.143 52.037 -0.069 0.000 0.620 74 A CB -0.508 18.442 19.000 -0.083 0.000 0.819 74 A HN 0.169 nan 8.150 nan 0.000 0.442 75 I N -0.191 120.337 120.570 -0.071 0.000 2.286 75 I HA -0.272 3.923 4.170 0.040 0.000 0.248 75 I C 2.916 179.006 176.117 -0.046 0.000 1.115 75 I CA 0.966 62.230 61.300 -0.060 0.000 1.392 75 I CB -0.289 37.671 38.000 -0.068 0.000 1.065 75 I HN 0.362 nan 8.210 nan 0.000 0.418 76 A N 0.395 123.188 122.820 -0.044 0.000 1.933 76 A HA -0.142 4.203 4.320 0.040 0.000 0.218 76 A C 2.432 179.998 177.584 -0.029 0.000 1.175 76 A CA 1.488 53.505 52.037 -0.034 0.000 0.628 76 A CB -0.868 18.112 19.000 -0.032 0.000 0.814 76 A HN 0.243 nan 8.150 nan 0.000 0.444 77 V N 0.224 120.119 119.914 -0.031 0.000 2.332 77 V HA -0.298 3.846 4.120 0.040 0.000 0.248 77 V C 2.407 178.487 176.094 -0.023 0.000 1.055 77 V CA 2.207 64.492 62.300 -0.026 0.000 1.038 77 V CB -0.630 31.177 31.823 -0.027 0.000 0.651 77 V HN 0.599 nan 8.190 nan 0.000 0.450 78 I N -0.732 119.822 120.570 -0.027 0.000 2.252 78 I HA -0.224 3.971 4.170 0.040 0.000 0.245 78 I C 2.528 178.633 176.117 -0.020 0.000 1.102 78 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