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 1ehc_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DKFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.488 177.584 -0.161 0.000 1.274 2 A CA 0.000 51.746 52.037 -0.485 0.000 0.836 2 A CB 0.000 18.132 19.000 -1.447 0.000 0.831 3 D N 1.958 122.320 120.400 -0.063 0.000 2.348 3 D HA 0.347 4.988 4.640 0.002 0.000 0.253 3 D C 0.960 177.383 176.300 0.205 0.000 1.161 3 D CA -0.048 53.974 54.000 0.037 0.000 0.876 3 D CB 1.001 41.808 40.800 0.012 0.000 1.160 3 D HN 0.266 nan 8.370 nan 0.000 0.459 4 K N 2.673 123.130 120.400 0.094 0.000 2.360 4 K HA -0.059 4.263 4.320 0.002 0.000 0.201 4 K C 0.660 177.413 176.600 0.256 0.000 1.046 4 K CA 0.700 57.018 56.287 0.051 0.000 0.945 4 K CB 0.122 32.516 32.500 -0.177 0.000 0.750 4 K HN 0.524 nan 8.250 nan 0.000 0.464 5 E N 0.421 120.732 120.200 0.184 0.000 2.444 5 E HA 0.024 4.375 4.350 0.002 0.000 0.191 5 E C -0.093 176.608 176.600 0.169 0.000 1.041 5 E CA -0.363 56.133 56.400 0.159 0.000 0.883 5 E CB -0.274 29.471 29.700 0.076 0.000 1.024 5 E HN 0.030 nan 8.360 nan 0.000 0.470 6 L N 2.030 123.390 121.223 0.228 0.000 2.584 6 L HA -0.016 4.325 4.340 0.002 0.000 0.272 6 L C 0.442 177.367 176.870 0.092 0.000 1.195 6 L CA 0.492 55.382 54.840 0.083 0.000 0.920 6 L CB 0.189 42.245 42.059 -0.006 0.000 1.173 6 L HN -0.177 nan 8.230 nan 0.000 0.489 7 K N 4.962 125.364 120.400 0.003 0.000 2.316 7 K HA 0.221 4.542 4.320 0.002 0.000 0.289 7 K C -0.811 175.847 176.600 0.096 0.000 1.070 7 K CA -0.312 56.013 56.287 0.063 0.000 0.928 7 K CB 0.229 32.662 32.500 -0.111 0.000 1.039 7 K HN 0.362 nan 8.250 nan 0.000 0.480 8 F N 3.624 123.684 119.950 0.182 0.000 2.371 8 F HA 0.331 4.859 4.527 0.002 0.000 0.329 8 F C 0.055 176.043 175.800 0.313 0.000 1.107 8 F CA -0.822 57.318 58.000 0.235 0.000 1.137 8 F CB 0.861 39.928 39.000 0.112 0.000 1.214 8 F HN 0.317 nan 8.300 nan 0.000 0.536 9 L N 2.997 124.465 121.223 0.407 0.000 2.372 9 L HA 0.576 4.917 4.340 0.002 0.000 0.273 9 L C -1.295 175.688 176.870 0.189 0.000 0.989 9 L CA -0.520 54.438 54.840 0.198 0.000 0.841 9 L CB 1.318 43.288 42.059 -0.149 0.000 1.225 9 L HN 0.307 nan 8.230 nan 0.000 0.414 10 V N 6.118 126.133 119.914 0.169 0.000 2.333 10 V HA 0.434 4.555 4.120 0.002 0.000 0.274 10 V C -0.276 175.871 176.094 0.088 0.000 1.028 10 V CA -0.609 61.777 62.300 0.142 0.000 0.851 10 V CB 1.435 33.342 31.823 0.139 0.000 1.000 10 V HN 0.485 nan 8.190 nan 0.000 0.456 11 V N 4.289 124.246 119.914 0.072 0.000 2.328 11 V HA 0.616 4.738 4.120 0.002 0.000 0.278 11 V C -0.365 175.760 176.094 0.051 0.000 1.021 11 V CA -0.276 62.047 62.300 0.038 0.000 0.838 11 V CB 1.406 33.233 31.823 0.005 0.000 0.999 11 V HN 0.895 nan 8.190 nan 0.000 0.447 12 D N 3.417 123.845 120.400 0.046 0.000 2.655 12 D HA 0.247 4.888 4.640 0.002 0.000 0.229 12 D C 0.527 176.841 176.300 0.024 0.000 1.229 12 D CA -0.566 53.474 54.000 0.065 0.000 0.807 12 D CB 2.646 43.512 40.800 0.111 0.000 1.514 12 D HN 0.537 nan 8.370 nan 0.000 0.444 13 K N 1.092 121.482 120.400 -0.017 0.000 2.418 13 K HA 0.066 4.387 4.320 0.002 0.000 0.195 13 K C -0.095 176.329 176.600 -0.293 0.000 1.035 13 K CA 0.398 56.571 56.287 -0.191 0.000 1.003 13 K CB 0.062 32.382 32.500 -0.301 0.000 0.793 13 K HN 0.104 nan 8.250 nan 0.000 0.494 14 F N 1.930 121.882 119.950 0.003 0.000 2.467 14 F HA 0.172 4.700 4.527 0.001 0.000 0.336 14 F C 1.522 177.322 175.800 -0.001 0.000 1.123 14 F CA -0.957 57.043 58.000 -0.001 0.000 0.964 14 F CB 2.024 41.020 39.000 -0.005 0.000 1.136 14 F HN -0.025 nan 8.300 nan 0.000 0.447 15 S N 0.072 115.881 115.700 0.182 0.000 2.383 15 S HA -0.193 4.278 4.470 0.002 0.000 0.229 15 S C 1.724 176.381 174.600 0.096 0.000 1.030 15 S CA 1.926 60.189 58.200 0.104 0.000 1.002 15 S CB -0.737 62.507 63.200 0.073 0.000 0.829 15 S HN 0.706 nan 8.310 nan 0.000 0.467 16 T N 1.851 116.470 114.554 0.108 0.000 2.788 16 T HA 0.014 4.366 4.350 0.002 0.000 0.268 16 T C 1.695 176.404 174.700 0.015 0.000 1.044 16 T CA 1.648 63.771 62.100 0.038 0.000 1.139 16 T CB -0.408 68.456 68.868 -0.006 0.000 0.867 16 T HN 0.439 nan 8.240 nan 0.000 0.454 17 M N 1.332 120.964 119.600 0.053 0.000 2.132 17 M HA 0.027 4.508 4.480 0.002 0.000 0.263 17 M C 2.130 178.450 176.300 0.033 0.000 1.065 17 M CA 1.511 56.823 55.300 0.020 0.000 1.122 17 M CB -0.203 32.437 32.600 0.066 0.000 1.365 17 M HN -0.009 nan 8.290 nan 0.000 0.411 18 R N -0.910 119.631 120.500 0.068 0.000 2.120 18 R HA -0.143 4.199 4.340 0.002 0.000 0.234 18 R C 2.272 178.597 176.300 0.041 0.000 1.123 18 R CA 1.264 57.401 56.100 0.062 0.000 0.975 18 R CB -0.578 29.762 30.300 0.068 0.000 0.866 18 R HN 0.247 nan 8.270 nan 0.000 0.446 19 R N 1.394 121.911 120.500 0.028 0.000 2.066 19 R HA 0.013 4.354 4.340 0.002 0.000 0.232 19 R C 2.034 178.332 176.300 -0.003 0.000 1.131 19 R CA 1.300 57.409 56.100 0.015 0.000 0.955 19 R CB -0.599 29.709 30.300 0.012 0.000 0.851 19 R HN 0.187 nan 8.270 nan 0.000 0.432 20 I N -0.297 120.258 120.570 -0.025 0.000 2.127 20 I HA -0.288 3.883 4.170 0.002 0.000 0.241 20 I C 2.041 178.130 176.117 -0.046 0.000 1.075 20 I CA 1.353 62.617 61.300 -0.060 0.000 1.334 20 I CB -0.301 37.625 38.000 -0.123 0.000 1.040 20 I HN -0.060 nan 8.210 nan 0.000 0.405 21 V N 0.856 120.759 119.914 -0.019 0.000 2.407 21 V HA -0.280 3.841 4.120 0.002 0.000 0.248 21 V C 2.585 178.690 176.094 0.019 0.000 1.055 21 V CA 1.927 64.250 62.300 0.038 0.000 1.049 21 V CB -0.960 30.925 31.823 0.103 0.000 0.662 21 V HN 0.447 nan 8.190 nan 0.000 0.455 22 R N 0.763 121.273 120.500 0.017 0.000 2.075 22 R HA -0.199 4.143 4.340 0.002 0.000 0.232 22 R C 2.297 178.598 176.300 0.002 0.000 1.126 22 R CA 1.907 58.014 56.100 0.012 0.000 0.963 22 R CB -0.534 29.786 30.300 0.033 0.000 0.858 22 R HN 0.605 nan 8.270 nan 0.000 0.435 23 N N 1.131 119.831 118.700 -0.000 0.000 2.120 23 N HA -0.155 4.586 4.740 0.002 0.000 0.188 23 N C 1.961 177.470 175.510 -0.002 0.000 1.024 23 N CA 1.317 54.365 53.050 -0.004 0.000 0.852 23 N CB -0.119 38.362 38.487 -0.010 0.000 1.003 23 N HN 0.294 nan 8.380 nan 0.000 0.424 24 L N 0.581 121.806 121.223 0.003 0.000 2.093 24 L HA -0.113 4.228 4.340 0.002 0.000 0.208 24 L C 2.474 179.352 176.870 0.012 0.000 1.085 24 L CA 0.658 55.512 54.840 0.024 0.000 0.755 24 L CB -0.375 41.725 42.059 0.069 0.000 0.904 24 L HN 0.149 nan 8.230 nan 0.000 0.435 25 L N -0.336 120.870 121.223 -0.028 0.000 2.056 25 L HA -0.203 4.138 4.340 0.002 0.000 0.207 25 L C 2.673 179.554 176.870 0.019 0.000 1.078 25 L CA 1.224 56.026 54.840 -0.063 0.000 0.749 25 L CB -0.436 41.462 42.059 -0.269 0.000 0.901 25 L HN 0.181 nan 8.230 nan 0.000 0.433 26 K N 0.478 120.880 120.400 0.003 0.000 2.009 26 K HA -0.281 4.041 4.320 0.002 0.000 0.210 26 K C 2.079 178.671 176.600 -0.012 0.000 1.049 26 K CA 1.991 58.280 56.287 0.004 0.000 0.929 26 K CB -0.125 32.377 32.500 0.004 0.000 0.714 26 K HN 0.285 nan 8.250 nan 0.000 0.440 27 E N 0.569 120.765 120.200 -0.006 0.000 2.267 27 E HA -0.207 4.144 4.350 0.002 0.000 0.197 27 E C 1.530 178.118 176.600 -0.020 0.000 0.998 27 E CA 1.012 57.406 56.400 -0.011 0.000 0.830 27 E CB -0.030 29.669 29.700 -0.001 0.000 0.751 27 E HN 0.371 nan 8.360 nan 0.000 0.491 28 L N -1.128 120.085 121.223 -0.017 0.000 2.477 28 L HA 0.267 4.608 4.340 0.002 0.000 0.220 28 L C 1.589 178.330 176.870 -0.214 0.000 1.106 28 L CA 0.463 55.280 54.840 -0.039 0.000 0.851 28 L CB 0.257 42.373 42.059 0.095 0.000 0.994 28 L HN 0.399 nan 8.230 nan 0.000 0.462 29 G N -0.125 108.546 108.800 -0.215 0.000 2.143 29 G HA2 -0.224 3.737 3.960 0.002 0.000 0.175 29 G HA3 -0.224 3.737 3.960 0.002 0.000 0.175 29 G C -0.225 174.442 174.900 -0.390 0.000 1.004 29 G CA -0.700 44.213 45.100 -0.311 0.000 0.671 29 G HN 0.113 nan 8.290 nan 0.000 0.512 30 F N 1.702 121.631 119.950 -0.035 0.000 2.325 30 F HA 0.496 5.024 4.527 0.002 0.000 0.369 30 F C 0.938 176.713 175.800 -0.042 0.000 1.095 30 F CA -1.274 56.705 58.000 -0.034 0.000 1.082 30 F CB 1.142 40.032 39.000 -0.184 0.000 1.289 30 F HN -0.027 nan 8.300 nan 0.000 0.462 31 N N 1.345 120.149 118.700 0.175 0.000 2.197 31 N HA 0.027 4.769 4.740 0.002 0.000 0.201 31 N C -0.374 175.218 175.510 0.136 0.000 1.148 31 N CA 0.123 53.240 53.050 0.112 0.000 0.883 31 N CB 0.395 38.921 38.487 0.065 0.000 1.012 31 N HN 0.363 nan 8.380 nan 0.000 0.507 32 N N 1.629 120.451 118.700 0.204 0.000 2.767 32 N HA 0.195 4.936 4.740 0.002 0.000 0.238 32 N C -0.773 174.886 175.510 0.248 0.000 1.083 32 N CA 0.111 53.271 53.050 0.183 0.000 0.964 32 N CB 1.353 39.940 38.487 0.166 0.000 1.252 32 N HN -0.140 nan 8.380 nan 0.000 0.512 33 V N 0.896 120.929 119.914 0.197 0.000 2.735 33 V HA 0.453 4.574 4.120 0.002 0.000 0.310 33 V C -0.060 176.147 176.094 0.188 0.000 1.061 33 V CA -0.818 61.618 62.300 0.227 0.000 0.913 33 V CB 2.797 34.713 31.823 0.155 0.000 1.005 33 V HN 0.271 nan 8.190 nan 0.000 0.428 34 E N 2.307 122.650 120.200 0.237 0.000 2.312 34 E HA 0.652 5.004 4.350 0.002 0.000 0.267 34 E C -1.109 175.602 176.600 0.184 0.000 0.894 34 E CA -0.667 55.869 56.400 0.227 0.000 0.773 34 E CB 3.097 33.008 29.700 0.353 0.000 1.241 34 E HN 0.770 nan 8.360 nan 0.000 0.432 35 E N 0.159 120.433 120.200 0.125 0.000 2.312 35 E HA 0.792 5.143 4.350 0.002 0.000 0.267 35 E C -1.160 175.469 176.600 0.049 0.000 0.894 35 E CA -1.108 55.342 56.400 0.083 0.000 0.773 35 E CB 2.388 32.131 29.700 0.071 0.000 1.241 35 E HN 0.472 nan 8.360 nan 0.000 0.432 36 A N 1.088 123.923 122.820 0.025 0.000 2.539 36 A HA 0.383 4.704 4.320 0.002 0.000 0.296 36 A C -0.141 177.440 177.584 -0.005 0.000 1.073 36 A CA -0.652 51.384 52.037 -0.002 0.000 0.700 36 A CB 1.181 20.162 19.000 -0.033 0.000 1.296 36 A HN 0.717 nan 8.150 nan 0.000 0.405 37 E N 0.246 120.435 120.200 -0.019 0.000 2.452 37 E HA 0.139 4.490 4.350 0.002 0.000 0.197 37 E C -0.649 175.921 176.600 -0.050 0.000 1.022 37 E CA 0.593 56.974 56.400 -0.033 0.000 0.890 37 E CB 0.390 30.066 29.700 -0.041 0.000 0.918 37 E HN 0.771 nan 8.360 nan 0.000 0.496 38 D N -1.726 118.646 120.400 -0.048 0.000 2.692 38 D HA 0.110 4.752 4.640 0.002 0.000 0.290 38 D C 0.943 177.208 176.300 -0.058 0.000 1.281 38 D CA -0.326 53.639 54.000 -0.059 0.000 0.804 38 D CB 0.182 40.942 40.800 -0.067 0.000 1.331 38 D HN -0.145 nan 8.370 nan 0.000 0.432 39 G N -0.349 108.410 108.800 -0.068 0.000 2.476 39 G HA2 -0.234 3.727 3.960 0.002 0.000 0.218 39 G HA3 -0.234 3.727 3.960 0.002 0.000 0.218 39 G C 1.370 176.231 174.900 -0.065 0.000 1.164 39 G CA 1.713 46.770 45.100 -0.071 0.000 0.768 39 G HN 0.355 nan 8.290 nan 0.000 0.560 40 V N 1.353 121.232 119.914 -0.059 0.000 2.295 40 V HA -0.175 3.946 4.120 0.002 0.000 0.246 40 V C 2.507 178.574 176.094 -0.046 0.000 1.049 40 V CA 2.304 64.574 62.300 -0.049 0.000 1.024 40 V CB -0.544 31.253 31.823 -0.045 0.000 0.648 40 V HN 0.467 nan 8.190 nan 0.000 0.447 41 D N 0.392 120.765 120.400 -0.045 0.000 2.149 41 D HA -0.160 4.481 4.640 0.002 0.000 0.198 41 D C 2.066 178.336 176.300 -0.050 0.000 0.990 41 D CA 1.633 55.610 54.000 -0.039 0.000 0.839 41 D CB -0.125 40.654 40.800 -0.034 0.000 0.948 41 D HN 0.379 nan 8.370 nan 0.000 0.460 42 A N 0.010 122.790 122.820 -0.066 0.000 1.898 42 A HA -0.048 4.274 4.320 0.002 0.000 0.216 42 A C 2.457 179.972 177.584 -0.115 0.000 1.181 42 A CA 1.071 53.047 52.037 -0.101 0.000 0.620 42 A CB -0.781 18.161 19.000 -0.097 0.000 0.819 42 A HN 0.366 nan 8.150 nan 0.000 0.442 43 L N -0.295 120.879 121.223 -0.082 0.000 2.201 43 L HA -0.162 4.179 4.340 0.002 0.000 0.212 43 L C 2.300 179.140 176.870 -0.051 0.000 1.105 43 L CA 0.762 55.560 54.840 -0.069 0.000 0.775 43 L CB -0.627 41.400 42.059 -0.052 0.000 0.913 43 L HN 0.345 nan 8.230 nan 0.000 0.440 44 N N 0.829 119.504 118.700 -0.042 0.000 2.043 44 N HA -0.178 4.563 4.740 0.002 0.000 0.193 44 N C 1.743 177.248 175.510 -0.008 0.000 1.037 44 N CA 1.452 54.491 53.050 -0.019 0.000 0.851 44 N CB -0.089 38.390 38.487 -0.014 0.000 1.027 44 N HN 0.397 nan 8.380 nan 0.000 0.422 45 K N 0.552 120.932 120.400 -0.032 0.000 2.116 45 K HA 0.076 4.397 4.320 0.002 0.000 0.203 45 K C 2.161 178.760 176.600 -0.001 0.000 1.052 45 K CA 0.421 56.713 56.287 0.008 0.000 0.952 45 K CB -0.207 32.289 32.500 -0.006 0.000 0.729 45 K HN 0.124 nan 8.250 nan 0.000 0.446 46 L N 1.653 122.785 121.223 -0.151 0.000 2.127 46 L HA -0.214 4.128 4.340 0.002 0.000 0.211 46 L C 2.628 179.532 176.870 0.056 0.000 1.089 46 L CA 1.091 55.862 54.840 -0.114 0.000 0.757 46 L CB -0.460 41.509 42.059 -0.151 0.000 0.899 46 L HN 0.284 nan 8.230 nan 0.000 0.434 47 Q N -0.311 119.506 119.800 0.029 0.000 2.135 47 Q HA -0.202 4.139 4.340 0.002 0.000 0.204 47 Q C 2.437 178.479 176.000 0.070 0.000 0.981 47 Q CA 1.701 57.527 55.803 0.038 0.000 0.856 47 Q CB -0.295 28.454 28.738 0.019 0.000 0.902 47 Q HN 0.570 nan 8.270 nan 0.000 0.425 48 A N 0.498 123.382 122.820 0.106 0.000 1.978 48 A HA 0.104 4.425 4.320 0.002 0.000 0.220 48 A C 1.178 178.828 177.584 0.111 0.000 1.170 48 A CA 1.536 53.640 52.037 0.112 0.000 0.636 48 A CB -0.713 18.374 19.000 0.144 0.000 0.810 48 A HN 0.490 nan 8.150 nan 0.000 0.448 49 G N -3.823 105.079 108.800 0.171 0.000 2.756 49 G HA2 0.377 4.338 3.960 0.002 0.000 0.678 49 G HA3 0.377 4.338 3.960 0.002 0.000 0.678 49 G C 1.065 175.998 174.900 0.056 0.000 1.349 49 G CA 0.449 45.626 45.100 0.128 0.000 0.847 49 G HN 2.124 nan 8.290 nan 0.000 0.548 50 G N -1.922 106.877 108.800 -0.002 0.000 2.179 50 G HA2 -0.167 3.795 3.960 0.002 0.000 0.260 50 G HA3 -0.167 3.795 3.960 0.002 0.000 0.260 50 G C 0.660 175.460 174.900 -0.165 0.000 0.977 50 G CA 1.214 46.250 45.100 -0.106 0.000 0.641 50 G HN 1.722 nan 8.290 nan 0.000 0.533 51 Y N 0.107 120.406 120.300 -0.003 0.000 2.457 51 Y HA 0.392 4.944 4.550 0.003 0.000 0.341 51 Y C 1.786 177.662 175.900 -0.040 0.000 1.240 51 Y CA 1.239 59.331 58.100 -0.013 0.000 1.437 51 Y CB 1.190 39.646 38.460 -0.006 0.000 1.328 51 Y HN 0.092 nan 8.280 nan 0.000 0.588 52 G N 0.953 109.799 108.800 0.077 0.000 2.833 52 G HA2 0.160 4.122 3.960 0.002 0.000 0.214 52 G HA3 0.160 4.122 3.960 0.002 0.000 0.214 52 G C -0.925 173.971 174.900 -0.006 0.000 1.075 52 G CA 0.194 45.287 45.100 -0.012 0.000 0.799 52 G HN 0.418 nan 8.290 nan 0.000 0.541 53 F N 0.235 120.037 119.950 -0.248 0.000 2.672 53 F HA 0.527 5.055 4.527 0.002 0.000 0.311 53 F C -1.481 174.257 175.800 -0.105 0.000 1.113 53 F CA -0.924 56.921 58.000 -0.258 0.000 0.996 53 F CB 1.918 40.490 39.000 -0.713 0.000 1.286 53 F HN -0.110 nan 8.300 nan 0.000 0.441 54 V N 6.107 125.979 119.914 -0.069 0.000 2.495 54 V HA 0.549 4.671 4.120 0.002 0.000 0.298 54 V C -0.390 175.790 176.094 0.145 0.000 1.031 54 V CA -0.665 61.666 62.300 0.052 0.000 0.871 54 V CB 1.919 33.705 31.823 -0.062 0.000 0.988 54 V HN 0.547 nan 8.190 nan 0.000 0.432 55 I N 4.081 124.789 120.570 0.230 0.000 2.382 55 I HA 0.602 4.774 4.170 0.002 0.000 0.286 55 I C -0.150 176.048 176.117 0.135 0.000 1.002 55 I CA 0.015 61.451 61.300 0.226 0.000 1.135 55 I CB 1.807 39.972 38.000 0.276 0.000 1.288 55 I HN 0.703 nan 8.210 nan 0.000 0.448 56 S N 4.212 119.971 115.700 0.099 0.000 2.546 56 S HA 0.388 4.860 4.470 0.002 0.000 0.274 56 S C -1.228 173.420 174.600 0.081 0.000 1.121 56 S CA -0.806 57.439 58.200 0.075 0.000 0.887 56 S CB 2.113 65.336 63.200 0.039 0.000 1.094 56 S HN 0.541 nan 8.310 nan 0.000 0.474 57 D N 2.535 122.984 120.400 0.081 0.000 2.390 57 D HA 0.102 4.743 4.640 0.002 0.000 0.249 57 D C 0.957 177.325 176.300 0.114 0.000 1.144 57 D CA -0.360 53.700 54.000 0.100 0.000 0.880 57 D CB 0.441 41.295 40.800 0.090 0.000 1.182 57 D HN 0.692 nan 8.370 nan 0.000 0.451 58 W N 4.302 125.574 121.300 -0.046 0.000 2.355 58 W HA -0.135 4.527 4.660 0.003 0.000 0.309 58 W C 0.154 176.672 176.519 -0.002 0.000 1.206 58 W CA 0.598 57.925 57.345 -0.030 0.000 1.284 58 W CB 0.062 29.489 29.460 -0.055 0.000 1.145 58 W HN 0.376 nan 8.180 nan 0.000 0.502 59 N N 1.190 119.930 118.700 0.067 0.000 2.501 59 N HA 0.274 5.016 4.740 0.002 0.000 0.245 59 N C -1.343 174.150 175.510 -0.029 0.000 0.974 59 N CA 0.124 53.160 53.050 -0.024 0.000 0.941 59 N CB 0.221 38.774 38.487 0.110 0.000 1.122 59 N HN -0.086 nan 8.380 nan 0.000 0.507 60 M N 2.958 122.505 119.600 -0.088 0.000 2.484 60 M HA 0.494 4.975 4.480 0.002 0.000 0.289 60 M C -2.469 173.773 176.300 -0.097 0.000 1.206 60 M CA -1.802 53.447 55.300 -0.085 0.000 0.892 60 M CB 2.690 35.242 32.600 -0.080 0.000 1.712 60 M HN 0.299 nan 8.290 nan 0.000 0.462 61 P HA 0.288 nan 4.420 nan 0.000 0.274 61 P C -0.454 176.799 177.300 -0.079 0.000 1.256 61 P CA 0.089 63.140 63.100 -0.082 0.000 0.795 61 P CB 0.622 32.273 31.700 -0.080 0.000 1.038 62 N N -1.710 116.949 118.700 -0.070 0.000 2.782 62 N HA -0.261 4.480 4.740 0.002 0.000 0.218 62 N C 0.356 175.822 175.510 -0.073 0.000 0.208 62 N CA 2.116 55.127 53.050 -0.064 0.000 3.966 62 N CB -1.301 37.151 38.487 -0.057 0.000 0.926 62 N HN 0.600 nan 8.380 nan 0.000 0.246 63 M N 2.153 121.703 119.600 -0.084 0.000 2.090 63 M HA 0.224 4.705 4.480 0.002 0.000 0.277 63 M C -1.310 174.917 176.300 -0.122 0.000 0.935 63 M CA -0.656 54.587 55.300 -0.095 0.000 0.966 63 M CB 1.261 33.814 32.600 -0.080 0.000 1.635 63 M HN 0.245 nan 8.290 nan 0.000 0.446 64 D N 3.206 123.506 120.400 -0.165 0.000 2.433 64 D HA 0.373 5.015 4.640 0.002 0.000 0.255 64 D C 1.119 177.262 176.300 -0.261 0.000 1.226 64 D CA 0.052 53.910 54.000 -0.237 0.000 1.015 64 D CB 0.322 40.925 40.800 -0.328 0.000 1.091 64 D HN 0.612 nan 8.370 nan 0.000 0.527 65 G N -0.458 108.141 108.800 -0.335 0.000 2.553 65 G HA2 -0.287 3.675 3.960 0.002 0.000 0.218 65 G HA3 -0.287 3.675 3.960 0.002 0.000 0.218 65 G C 1.366 176.126 174.900 -0.234 0.000 1.195 65 G CA 1.332 46.292 45.100 -0.233 0.000 0.779 65 G HN 0.492 nan 8.290 nan 0.000 0.577 66 L N 0.583 121.512 121.223 -0.490 0.000 2.141 66 L HA 0.086 4.427 4.340 0.002 0.000 0.209 66 L C 2.599 179.373 176.870 -0.159 0.000 1.094 66 L CA 2.589 57.268 54.840 -0.269 0.000 0.763 66 L CB -0.454 41.350 42.059 -0.425 0.000 0.908 66 L HN 0.445 nan 8.230 nan 0.000 0.437 67 E N -0.654 119.426 120.200 -0.199 0.000 2.072 67 E HA -0.245 4.107 4.350 0.002 0.000 0.191 67 E C 2.123 178.667 176.600 -0.093 0.000 0.985 67 E CA 1.446 57.770 56.400 -0.127 0.000 0.801 67 E CB -0.303 29.316 29.700 -0.134 0.000 0.750 67 E HN 0.480 nan 8.360 nan 0.000 0.452 68 L N 0.451 121.614 121.223 -0.099 0.000 2.056 68 L HA -0.052 4.290 4.340 0.002 0.000 0.207 68 L C 2.239 179.076 176.870 -0.056 0.000 1.078 68 L CA 1.485 56.280 54.840 -0.075 0.000 0.749 68 L CB -0.578 41.436 42.059 -0.076 0.000 0.901 68 L HN 0.378 nan 8.230 nan 0.000 0.433 69 L N -0.344 120.852 121.223 -0.044 0.000 2.042 69 L HA -0.218 4.124 4.340 0.002 0.000 0.210 69 L C 2.410 179.268 176.870 -0.021 0.000 1.076 69 L CA 1.885 56.712 54.840 -0.021 0.000 0.749 69 L CB -0.717 41.354 42.059 0.021 0.000 0.893 69 L HN 0.222 nan 8.230 nan 0.000 0.432 70 K N -1.033 119.353 120.400 -0.023 0.000 2.097 70 K HA -0.116 4.205 4.320 0.002 0.000 0.206 70 K C 1.884 178.468 176.600 -0.026 0.000 1.049 70 K CA 1.840 58.116 56.287 -0.019 0.000 0.933 70 K CB -0.324 32.163 32.500 -0.021 0.000 0.717 70 K HN 0.445 nan 8.250 nan 0.000 0.442 71 T N 1.565 116.098 114.554 -0.035 0.000 2.821 71 T HA -0.076 4.275 4.350 0.002 0.000 0.267 71 T C 1.880 176.560 174.700 -0.033 0.000 1.046 71 T CA 0.959 63.038 62.100 -0.034 0.000 1.139 71 T CB -0.106 68.737 68.868 -0.041 0.000 0.871 71 T HN 0.127 nan 8.240 nan 0.000 0.454 72 I N 0.498 121.046 120.570 -0.037 0.000 2.202 72 I HA -0.133 4.038 4.170 0.002 0.000 0.242 72 I C 2.760 178.858 176.117 -0.031 0.000 1.091 72 I CA 0.949 62.226 61.300 -0.039 0.000 1.368 72 I CB -0.168 37.802 38.000 -0.051 0.000 1.058 72 I HN -0.006 nan 8.210 nan 0.000 0.410 73 R N 0.791 121.275 120.500 -0.028 0.000 2.127 73 R HA -0.095 4.246 4.340 0.002 0.000 0.238 73 R C 2.075 178.365 176.300 -0.017 0.000 1.134 73 R CA 1.519 57.607 56.100 -0.021 0.000 0.975 73 R CB -0.874 29.417 30.300 -0.015 0.000 0.865 73 R HN 0.393 nan 8.270 nan 0.000 0.447 74 A N 0.585 123.395 122.820 -0.017 0.000 2.132 74 A HA -0.033 4.288 4.320 0.002 0.000 0.213 74 A C 0.536 178.112 177.584 -0.013 0.000 1.154 74 A CA -0.037 51.992 52.037 -0.014 0.000 0.753 74 A CB 0.042 19.034 19.000 -0.014 0.000 0.826 74 A HN 0.077 nan 8.150 nan 0.000 0.469 75 D N 0.044 120.435 120.400 -0.015 0.000 2.316 75 D HA 0.347 4.988 4.640 0.002 0.000 0.245 75 D C 1.502 177.796 176.300 -0.010 0.000 1.171 75 D CA 0.514 54.507 54.000 -0.012 0.000 0.856 75 D CB 1.229 42.020 40.800 -0.014 0.000 1.090 75 D HN 0.070 nan 8.370 nan 0.000 0.476 76 G N 3.940 112.736 108.800 -0.007 0.000 2.703 76 G HA2 -0.395 3.567 3.960 0.002 0.000 0.222 76 G HA3 -0.395 3.567 3.960 0.002 0.000 0.222 76 G C 1.379 176.277 174.900 -0.003 0.000 1.183 76 G CA 1.728 46.826 45.100 -0.005 0.000 0.775 76 G HN 0.656 nan 8.290 nan 0.000 0.615 77 A N 0.179 122.998 122.820 -0.001 0.000 1.858 77 A HA 0.086 4.407 4.320 0.002 0.000 0.216 77 A C 2.445 180.031 177.584 0.002 0.000 1.190 77 A CA 2.106 54.145 52.037 0.003 0.000 0.617 77 A CB -0.271 18.734 19.000 0.008 0.000 0.827 77 A HN 0.423 nan 8.150 nan 0.000 0.443 78 M N 0.488 120.087 119.600 -0.002 0.000 2.495 78 M HA -0.003 4.479 4.480 0.002 0.000 0.237 78 M C 1.921 178.208 176.300 -0.021 0.000 1.131 78 M CA 0.714 56.009 55.300 -0.008 0.000 1.032 78 M CB 0.042 32.635 32.600 -0.012 0.000 1.513 78 M HN 0.589 nan 8.290 nan 0.000 0.488 79 S N 0.957 116.646 115.700 -0.018 0.000 2.440 79 S HA -0.168 4.304 4.470 0.002 0.000 0.240 79 S C 1.789 176.372 174.600 -0.028 0.000 1.014 79 S CA 1.357 59.544 58.200 -0.022 0.000 0.980 79 S CB -0.358 62.832 63.200 -0.015 0.000 0.775 79 S HN 0.519 nan 8.310 nan 0.000 0.499 80 A N 0.203 123.006 122.820 -0.028 0.000 2.220 80 A HA 0.501 4.823 4.320 0.002 0.000 0.211 80 A C 0.660 178.210 177.584 -0.056 0.000 1.176 80 A CA -0.390 51.628 52.037 -0.032 0.000 0.834 80 A CB -0.277 18.713 19.000 -0.016 0.000 0.868 80 A HN 0.449 nan 8.150 nan 0.000 0.488 81 L N 2.080 123.263 121.223 -0.066 0.000 2.640 81 L HA 0.124 4.465 4.340 0.002 0.000 0.280 81 L C -2.253 174.493 176.870 -0.207 0.000 1.229 81 L CA -1.389 53.383 54.840 -0.114 0.000 0.919 81 L CB -0.020 41.986 42.059 -0.087 0.000 1.168 81 L HN 0.075 nan 8.230 nan 0.000 0.496 82 P HA 0.120 nan 4.420 nan 0.000 0.271 82 P C -1.127 175.732 177.300 -0.736 0.000 1.220 82 P CA -0.041 62.701 63.100 -0.597 0.000 0.768 82 P CB 0.709 31.877 31.700 -0.887 0.000 0.848 83 V N 4.920 124.553 119.914 -0.467 0.000 2.409 83 V HA 0.267 4.388 4.120 0.002 0.000 0.290 83 V C -0.162 175.845 176.094 -0.146 0.000 1.017 83 V CA -0.688 61.455 62.300 -0.262 0.000 0.841 83 V CB 1.545 33.294 31.823 -0.123 0.000 1.003 83 V HN 0.367 nan 8.190 nan 0.000 0.426 84 L N 6.519 127.713 121.223 -0.048 0.000 2.282 84 L HA 0.648 4.989 4.340 0.002 0.000 0.288 84 L C -0.162 176.742 176.870 0.057 0.000 1.033 84 L CA 0.043 54.919 54.840 0.060 0.000 0.807 84 L CB 1.328 43.492 42.059 0.175 0.000 1.209 84 L HN 0.531 nan 8.230 nan 0.000 0.423 85 M N 5.520 125.150 119.600 0.050 0.000 2.233 85 M HA 0.433 4.914 4.480 0.002 0.000 0.355 85 M C -0.808 175.395 176.300 -0.161 0.000 1.191 85 M CA -0.573 54.727 55.300 0.000 0.000 1.101 85 M CB 1.542 34.192 32.600 0.083 0.000 1.592 85 M HN 0.326 nan 8.290 nan 0.000 0.461 86 V N 1.820 121.682 119.914 -0.086 0.000 2.495 86 V HA 0.661 4.782 4.120 0.002 0.000 0.298 86 V C -0.002 176.050 176.094 -0.070 0.000 1.031 86 V CA -0.496 61.768 62.300 -0.060 0.000 0.871 86 V CB 1.824 33.716 31.823 0.115 0.000 0.988 86 V HN 0.979 nan 8.190 nan 0.000 0.432 87 T N 2.383 116.852 114.554 -0.142 0.000 2.883 87 T HA 0.657 5.008 4.350 0.002 0.000 0.301 87 T C 0.742 175.437 174.700 -0.009 0.000 1.158 87 T CA 0.433 62.479 62.100 -0.091 0.000 1.007 87 T CB 2.070 70.741 68.868 -0.329 0.000 1.186 87 T HN 0.759 nan 8.240 nan 0.000 0.499 88 A N 1.553 124.391 122.820 0.030 0.000 2.030 88 A HA 0.367 4.688 4.320 0.002 0.000 0.215 88 A C 0.718 178.320 177.584 0.029 0.000 1.164 88 A CA 0.627 52.686 52.037 0.037 0.000 0.697 88 A CB -0.094 18.936 19.000 0.050 0.000 0.827 88 A HN 0.735 nan 8.150 nan 0.000 0.457 89 E N -0.558 119.656 120.200 0.023 0.000 2.307 89 E HA 0.520 4.872 4.350 0.002 0.000 0.280 89 E C -1.213 175.402 176.600 0.025 0.000 0.900 89 E CA -0.603 55.812 56.400 0.025 0.000 0.790 89 E CB 1.576 31.291 29.700 0.026 0.000 1.261 89 E HN 0.228 nan 8.360 nan 0.000 0.405 90 A N 4.470 127.319 122.820 0.048 0.000 2.409 90 A HA 0.445 4.766 4.320 0.002 0.000 0.262 90 A C -0.498 177.082 177.584 -0.006 0.000 1.113 90 A CA -0.127 51.956 52.037 0.077 0.000 0.790 90 A CB 0.384 19.439 19.000 0.092 0.000 1.046 90 A HN 0.542 nan 8.150 nan 0.000 0.496 91 K N 1.726 122.092 120.400 -0.057 0.000 2.378 91 K HA 0.248 4.569 4.320 0.002 0.000 0.252 91 K C 0.691 177.206 176.600 -0.142 0.000 0.931 91 K CA -0.680 55.560 56.287 -0.079 0.000 0.794 91 K CB 2.408 34.873 32.500 -0.059 0.000 1.181 91 K HN 0.766 nan 8.250 nan 0.000 0.425 92 K N 1.806 122.138 120.400 -0.113 0.000 2.044 92 K HA -0.236 4.085 4.320 0.002 0.000 0.210 92 K C 0.705 177.217 176.600 -0.146 0.000 1.049 92 K CA 2.079 58.288 56.287 -0.130 0.000 0.927 92 K CB 0.212 32.662 32.500 -0.083 0.000 0.713 92 K HN 0.468 nan 8.250 nan 0.000 0.443 93 E N 0.654 120.793 120.200 -0.102 0.000 2.208 93 E HA -0.101 4.250 4.350 0.002 0.000 0.193 93 E C 1.700 178.234 176.600 -0.111 0.000 0.988 93 E CA 1.015 57.372 56.400 -0.073 0.000 0.828 93 E CB -0.220 29.471 29.700 -0.014 0.000 0.763 93 E HN 0.390 nan 8.360 nan 0.000 0.478 94 N N 0.419 118.990 118.700 -0.214 0.000 2.106 94 N HA -0.076 4.666 4.740 0.002 0.000 0.188 94 N C 1.767 176.939 175.510 -0.563 0.000 1.029 94 N CA 0.895 53.668 53.050 -0.462 0.000 0.848 94 N CB -0.212 37.877 38.487 -0.664 0.000 1.007 94 N HN 0.196 nan 8.380 nan 0.000 0.423 95 I N 0.638 120.817 120.570 -0.652 0.000 2.226 95 I HA -0.215 3.957 4.170 0.002 0.000 0.245 95 I C 1.904 177.788 176.117 -0.387 0.000 1.100 95 I CA 0.929 61.747 61.300 -0.803 0.000 1.374 95 I CB -0.163 37.411 38.000 -0.710 0.000 1.057 95 I HN 0.056 nan 8.210 nan 0.000 0.413 96 I N 0.406 120.833 120.570 -0.239 0.000 2.193 96 I HA -0.232 3.939 4.170 0.002 0.000 0.240 96 I C 2.819 178.902 176.117 -0.056 0.000 1.084 96 I CA 1.198 62.425 61.300 -0.123 0.000 1.365 96 I CB -0.557 37.392 38.000 -0.085 0.000 1.064 96 I HN 0.152 nan 8.210 nan 0.000 0.410 97 A N 1.044 123.857 122.820 -0.010 0.000 1.884 97 A HA -0.303 4.018 4.320 0.002 0.000 0.219 97 A C 2.538 180.200 177.584 0.130 0.000 1.197 97 A CA 2.540 54.638 52.037 0.100 0.000 0.637 97 A CB -1.165 17.964 19.000 0.215 0.000 0.827 97 A HN 0.457 nan 8.150 nan 0.000 0.450 98 A N -0.390 122.517 122.820 0.144 0.000 1.865 98 A HA 0.101 4.422 4.320 0.002 0.000 0.217 98 A C 2.596 180.226 177.584 0.077 0.000 1.191 98 A CA 2.708 54.861 52.037 0.193 0.000 0.623 98 A CB -1.316 17.829 19.000 0.241 0.000 0.826 98 A HN 1.277 nan 8.150 nan 0.000 0.444 99 A N -0.877 121.936 122.820 -0.012 0.000 1.873 99 A HA -0.282 4.039 4.320 0.002 0.000 0.218 99 A C 2.150 179.732 177.584 -0.003 0.000 1.193 99 A CA 1.904 53.926 52.037 -0.025 0.000 0.629 99 A CB -0.755 18.201 19.000 -0.073 0.000 0.826 99 A HN 0.669 nan 8.150 nan 0.000 0.447 100 Q N -1.153 118.648 119.800 0.000 0.000 2.170 100 Q HA -0.077 4.265 4.340 0.002 0.000 0.203 100 Q C 2.165 178.177 176.000 0.020 0.000 0.976 100 Q CA 1.254 57.061 55.803 0.008 0.000 0.858 100 Q CB -0.295 28.448 28.738 0.008 0.000 0.907 100 Q HN 0.697 nan 8.270 nan 0.000 0.433 101 A N -0.478 122.366 122.820 0.040 0.000 2.208 101 A HA 0.276 4.597 4.320 0.002 0.000 0.209 101 A C 1.411 179.012 177.584 0.029 0.000 1.161 101 A CA 0.938 53.000 52.037 0.041 0.000 0.782 101 A CB 0.088 19.129 19.000 0.068 0.000 0.816 101 A HN 0.461 nan 8.150 nan 0.000 0.477 102 G N -2.266 106.549 108.800 0.025 0.000 2.192 102 G HA2 0.189 4.151 3.960 0.002 0.000 0.193 102 G HA3 0.189 4.151 3.960 0.002 0.000 0.193 102 G C 0.402 175.304 174.900 0.004 0.000 0.999 102 G CA 0.013 45.118 45.100 0.009 0.000 0.659 102 G HN 1.468 nan 8.290 nan 0.000 0.503 103 A N 0.536 123.373 122.820 0.029 0.000 2.531 103 A HA 0.604 4.926 4.320 0.002 0.000 0.236 103 A C 1.528 179.113 177.584 0.002 0.000 1.062 103 A CA 1.344 53.404 52.037 0.038 0.000 0.760 103 A CB 0.347 19.419 19.000 0.120 0.000 0.995 103 A HN 1.094 nan 8.150 nan 0.000 0.501 104 S N 0.927 116.609 115.700 -0.030 0.000 2.486 104 S HA 0.422 4.893 4.470 0.002 0.000 0.220 104 S C 0.900 175.495 174.600 -0.009 0.000 1.011 104 S CA 0.454 58.628 58.200 -0.044 0.000 0.921 104 S CB 0.084 63.214 63.200 -0.116 0.000 0.785 104 S HN 1.551 nan 8.310 nan 0.000 0.517 105 G N -0.454 108.361 108.800 0.025 0.000 2.488 105 G HA2 0.542 4.503 3.960 0.002 0.000 0.301 105 G HA3 0.542 4.503 3.960 0.002 0.000 0.301 105 G C -2.381 172.610 174.900 0.152 0.000 1.339 105 G CA -0.685 44.448 45.100 0.055 0.000 0.803 105 G HN 0.078 nan 8.290 nan 0.000 0.482 106 Y N -1.310 118.957 120.300 -0.054 0.000 2.552 106 Y HA 0.654 5.204 4.550 0.000 0.000 0.337 106 Y C -1.236 174.614 175.900 -0.083 0.000 1.094 106 Y CA -0.752 57.314 58.100 -0.057 0.000 1.028 106 Y CB 2.381 40.797 38.460 -0.074 0.000 1.321 106 Y HN 0.708 nan 8.280 nan 0.000 0.456 107 V N 5.590 125.463 119.914 -0.069 0.000 2.841 107 V HA 0.654 4.775 4.120 0.002 0.000 0.310 107 V C -1.570 174.484 176.094 -0.067 0.000 1.090 107 V CA -0.680 61.549 62.300 -0.118 0.000 0.930 107 V CB 2.201 33.811 31.823 -0.355 0.000 1.014 107 V HN 0.603 nan 8.190 nan 0.000 0.425 108 V N 6.654 126.587 119.914 0.031 0.000 2.539 108 V HA 0.493 4.615 4.120 0.002 0.000 0.292 108 V C 0.081 176.307 176.094 0.220 0.000 1.045 108 V CA -0.564 61.784 62.300 0.080 0.000 0.945 108 V CB 1.829 33.694 31.823 0.070 0.000 0.993 108 V HN 0.934 nan 8.190 nan 0.000 0.464 109 K N 5.270 125.797 120.400 0.211 0.000 2.123 109 K HA 0.699 5.020 4.320 0.002 0.000 0.259 109 K C -2.792 173.838 176.600 0.051 0.000 0.960 109 K CA -1.712 54.691 56.287 0.193 0.000 0.872 109 K CB 1.457 34.016 32.500 0.098 0.000 1.079 109 K HN 0.342 nan 8.250 nan 0.000 0.440 110 P HA 0.198 nan 4.420 nan 0.000 0.274 110 P C -1.125 176.183 177.300 0.014 0.000 1.231 110 P CA -0.311 62.722 63.100 -0.113 0.000 0.790 110 P CB 0.156 31.787 31.700 -0.114 0.000 0.951 111 F N -2.289 117.652 119.950 -0.015 0.000 2.629 111 F HA 0.756 5.283 4.527 0.001 0.000 0.316 111 F C 0.099 175.892 175.800 -0.012 0.000 1.081 111 F CA -1.048 56.945 58.000 -0.011 0.000 0.954 111 F CB 0.697 39.691 39.000 -0.009 0.000 1.337 111 F HN 0.367 nan 8.300 nan 0.000 0.474 112 T N -1.701 112.988 114.554 0.225 0.000 2.893 112 T HA 0.685 5.036 4.350 0.002 0.000 0.279 112 T C 0.877 175.685 174.700 0.179 0.000 0.991 112 T CA -0.178 61.996 62.100 0.124 0.000 0.950 112 T CB 1.294 70.207 68.868 0.076 0.000 1.223 112 T HN 1.027 nan 8.240 nan 0.000 0.585 113 A N 0.049 122.932 122.820 0.103 0.000 1.930 113 A HA 0.395 4.717 4.320 0.002 0.000 0.215 113 A C 2.574 180.205 177.584 0.079 0.000 1.176 113 A CA 1.292 53.388 52.037 0.099 0.000 0.632 113 A CB -1.486 17.549 19.000 0.059 0.000 0.819 113 A HN 1.203 nan 8.150 nan 0.000 0.445 114 A N -0.714 122.143 122.820 0.062 0.000 1.978 114 A HA -0.101 4.221 4.320 0.002 0.000 0.220 114 A C 2.236 179.843 177.584 0.039 0.000 1.170 114 A CA 2.322 54.386 52.037 0.045 0.000 0.636 114 A CB -1.029 17.994 19.000 0.038 0.000 0.810 114 A HN 0.418 nan 8.150 nan 0.000 0.448 115 T N -0.396 114.190 114.554 0.053 0.000 2.851 115 T HA -0.032 4.319 4.350 0.002 0.000 0.262 115 T C 1.827 176.499 174.700 -0.047 0.000 1.043 115 T CA 1.267 63.380 62.100 0.021 0.000 1.140 115 T CB -0.259 68.645 68.868 0.061 0.000 0.872 115 T HN 0.357 nan 8.240 nan 0.000 0.446 116 L N 1.394 122.604 121.223 -0.021 0.000 2.093 116 L HA 0.067 4.409 4.340 0.002 0.000 0.208 116 L C 2.410 179.236 176.870 -0.073 0.000 1.085 116 L CA 1.792 56.558 54.840 -0.124 0.000 0.755 116 L CB -0.466 41.574 42.059 -0.032 0.000 0.904 116 L HN 0.213 nan 8.230 nan 0.000 0.435 117 E N -0.584 119.615 120.200 -0.001 0.000 2.118 117 E HA -0.299 4.052 4.350 0.002 0.000 0.195 117 E C 2.087 178.692 176.600 0.009 0.000 0.992 117 E CA 1.520 57.940 56.400 0.033 0.000 0.804 117 E CB -0.096 29.639 29.700 0.058 0.000 0.741 117 E HN 0.642 nan 8.360 nan 0.000 0.458 118 E N -0.056 120.137 120.200 -0.011 0.000 2.072 118 E HA -0.175 4.176 4.350 0.002 0.000 0.190 118 E C 1.907 178.476 176.600 -0.052 0.000 0.982 118 E CA 0.762 57.152 56.400 -0.016 0.000 0.803 118 E CB 0.209 29.902 29.700 -0.013 0.000 0.755 118 E HN 0.083 nan 8.360 nan 0.000 0.453 119 K N 0.582 120.927 120.400 -0.092 0.000 2.057 119 K HA -0.110 4.211 4.320 0.002 0.000 0.206 119 K C 2.363 178.863 176.600 -0.166 0.000 1.050 119 K CA 0.680 56.899 56.287 -0.114 0.000 0.935 119 K CB -0.530 31.884 32.500 -0.143 0.000 0.715 119 K HN 0.241 nan 8.250 nan 0.000 0.439 120 L N 1.455 122.535 121.223 -0.237 0.000 1.989 120 L HA -0.229 4.113 4.340 0.002 0.000 0.211 120 L C 2.142 178.693 176.870 -0.532 0.000 1.071 120 L CA 1.265 55.784 54.840 -0.535 0.000 0.749 120 L CB -0.791 41.007 42.059 -0.435 0.000 0.890 120 L HN 0.177 nan 8.230 nan 0.000 0.431 121 N N 0.529 119.153 118.700 -0.126 0.000 2.094 121 N HA -0.247 4.494 4.740 0.002 0.000 0.191 121 N C 1.778 177.298 175.510 0.017 0.000 1.023 121 N CA 1.606 54.693 53.050 0.062 0.000 0.857 121 N CB -0.301 38.246 38.487 0.100 0.000 1.013 121 N HN 0.374 nan 8.380 nan 0.000 0.426 122 K N 0.881 121.259 120.400 -0.036 0.000 2.057 122 K HA -0.001 4.321 4.320 0.002 0.000 0.206 122 K C 2.032 178.622 176.600 -0.017 0.000 1.050 122 K CA 0.818 57.098 56.287 -0.012 0.000 0.935 122 K CB -0.101 32.389 32.500 -0.017 0.000 0.715 122 K HN 0.069 nan 8.250 nan 0.000 0.439 123 I N 0.517 121.038 120.570 -0.082 0.000 2.252 123 I HA -0.222 3.949 4.170 0.002 0.000 0.245 123 I C 1.768 177.919 176.117 0.057 0.000 1.102 123 I CA 0.855 62.133 61.300 -0.038 0.000 1.385 123 I CB -0.250 37.730 38.000 -0.032 0.000 1.064 123 I HN 0.073 nan 8.210 nan 0.000 0.414 124 F N 1.172 121.201 119.950 0.132 0.000 2.095 124 F HA -0.244 4.285 4.527 0.003 0.000 0.298 124 F C 2.631 178.477 175.800 0.077 0.000 1.104 124 F CA 1.757 59.825 58.000 0.113 0.000 1.232 124 F CB -1.121 37.944 39.000 0.109 0.000 0.987 124 F HN 0.181 nan 8.300 nan 0.000 0.475 125 E N 0.624 120.957 120.200 0.222 0.000 2.106 125 E HA -0.226 4.125 4.350 0.002 0.000 0.192 125 E C 2.235 178.893 176.600 0.098 0.000 0.984 125 E CA 1.368 57.851 56.400 0.138 0.000 0.806 125 E CB -0.192 29.570 29.700 0.103 0.000 0.750 125 E HN 0.348 nan 8.360 nan 0.000 0.458 126 K N 0.174 120.622 120.400 0.080 0.000 2.097 126 K HA -0.056 4.265 4.320 0.002 0.000 0.206 126 K C 1.907 178.544 176.600 0.061 0.000 1.049 126 K CA 1.200 57.519 56.287 0.054 0.000 0.933 126 K CB 0.010 32.531 32.500 0.035 0.000 0.717 126 K HN 0.236 nan 8.250 nan 0.000 0.442 127 L N -0.267 121.012 121.223 0.093 0.000 2.554 127 L HA 0.141 4.483 4.340 0.002 0.000 0.226 127 L C 0.899 177.824 176.870 0.092 0.000 1.137 127 L CA 0.355 55.251 54.840 0.093 0.000 0.863 127 L CB -0.149 41.986 42.059 0.128 0.000 0.985 127 L HN 0.437 nan 8.230 nan 0.000 0.451 128 G N 1.058 109.916 108.800 0.098 0.000 2.295 128 G HA2 -0.308 3.653 3.960 0.002 0.000 0.287 128 G HA3 -0.308 3.653 3.960 0.002 0.000 0.287 128 G C 0.022 174.972 174.900 0.082 0.000 1.055 128 G CA 0.374 45.521 45.100 0.078 0.000 0.922 128 G HN 0.275 nan 8.290 nan 0.000 0.503 129 M N 0.000 119.674 119.600 0.123 0.000 2.572 129 M HA 0.000 4.481 4.480 0.002 0.000 0.227 129 M CA 0.000 55.356 55.300 0.094 0.000 0.988 129 M CB 0.000 32.709 32.600 0.181 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411