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 2pmc_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGF DATA SEQUENCE GFIISDWNMP NMDGLELLKT IRADSAMSAL 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 0.000 177.468 177.584 -0.193 0.000 1.274 2 A CA 0.000 51.776 52.037 -0.435 0.000 0.836 2 A CB 0.000 18.246 19.000 -1.257 0.000 0.831 3 D N 1.579 121.902 120.400 -0.129 0.000 2.525 3 D HA 0.168 4.811 4.640 0.005 0.000 0.235 3 D C 1.086 177.463 176.300 0.129 0.000 1.137 3 D CA 0.471 54.465 54.000 -0.009 0.000 0.868 3 D CB 0.873 41.673 40.800 0.001 0.000 1.180 3 D HN 0.325 nan 8.370 nan 0.000 0.465 4 K N 2.493 122.927 120.400 0.057 0.000 2.137 4 K HA -0.015 4.308 4.320 0.005 0.000 0.202 4 K C 1.107 177.825 176.600 0.197 0.000 1.052 4 K CA 0.721 57.033 56.287 0.041 0.000 0.961 4 K CB 0.139 32.583 32.500 -0.094 0.000 0.741 4 K HN 0.549 nan 8.250 nan 0.000 0.452 5 E N 1.059 121.339 120.200 0.133 0.000 2.494 5 E HA -0.032 4.321 4.350 0.005 0.000 0.193 5 E C 0.234 176.924 176.600 0.149 0.000 1.074 5 E CA -0.207 56.267 56.400 0.124 0.000 0.867 5 E CB -0.310 29.425 29.700 0.057 0.000 0.924 5 E HN 0.066 nan 8.360 nan 0.000 0.502 6 L N 2.044 123.391 121.223 0.207 0.000 2.601 6 L HA -0.084 4.260 4.340 0.005 0.000 0.277 6 L C 0.375 177.341 176.870 0.160 0.000 1.219 6 L CA 0.776 55.699 54.840 0.137 0.000 0.915 6 L CB 0.269 42.387 42.059 0.098 0.000 1.160 6 L HN -0.220 nan 8.230 nan 0.000 0.494 7 K N 4.723 125.148 120.400 0.042 0.000 2.276 7 K HA 0.309 4.633 4.320 0.005 0.000 0.285 7 K C -1.099 175.594 176.600 0.155 0.000 1.062 7 K CA -0.370 55.953 56.287 0.060 0.000 0.918 7 K CB 0.425 32.813 32.500 -0.186 0.000 1.055 7 K HN 0.423 nan 8.250 nan 0.000 0.477 8 F N 3.878 123.961 119.950 0.221 0.000 2.422 8 F HA 0.364 4.894 4.527 0.005 0.000 0.333 8 F C -0.258 175.814 175.800 0.453 0.000 1.095 8 F CA -0.926 57.252 58.000 0.296 0.000 1.038 8 F CB 1.227 40.295 39.000 0.113 0.000 1.156 8 F HN 0.300 nan 8.300 nan 0.000 0.483 9 L N 4.057 125.548 121.223 0.446 0.000 2.305 9 L HA 0.656 4.999 4.340 0.005 0.000 0.284 9 L C -1.155 175.812 176.870 0.162 0.000 1.013 9 L CA -0.688 54.228 54.840 0.127 0.000 0.819 9 L CB 1.393 43.196 42.059 -0.427 0.000 1.227 9 L HN 0.312 nan 8.230 nan 0.000 0.417 10 V N 6.011 126.012 119.914 0.146 0.000 2.357 10 V HA 0.549 4.672 4.120 0.005 0.000 0.284 10 V C -0.496 175.638 176.094 0.066 0.000 1.018 10 V CA -0.667 61.710 62.300 0.128 0.000 0.841 10 V CB 1.711 33.614 31.823 0.133 0.000 0.991 10 V HN 0.487 nan 8.190 nan 0.000 0.437 11 V N 4.033 123.974 119.914 0.045 0.000 2.444 11 V HA 0.701 4.825 4.120 0.005 0.000 0.294 11 V C -0.599 175.499 176.094 0.007 0.000 1.022 11 V CA -0.346 61.956 62.300 0.004 0.000 0.850 11 V CB 1.698 33.501 31.823 -0.034 0.000 0.992 11 V HN 0.944 nan 8.190 nan 0.000 0.426 12 D N 2.462 122.859 120.400 -0.005 0.000 2.706 12 D HA 0.116 4.760 4.640 0.005 0.000 0.227 12 D C -0.085 176.183 176.300 -0.053 0.000 1.233 12 D CA -0.258 53.721 54.000 -0.036 0.000 0.768 12 D CB 2.707 43.512 40.800 0.008 0.000 1.490 12 D HN 0.594 nan 8.370 nan 0.000 0.458 13 D N 1.575 121.882 120.400 -0.155 0.000 2.183 13 D HA -0.076 4.567 4.640 0.005 0.000 0.203 13 D C 0.866 177.199 176.300 0.055 0.000 0.969 13 D CA 0.730 54.660 54.000 -0.118 0.000 0.842 13 D CB -0.267 40.409 40.800 -0.206 0.000 0.957 13 D HN 0.283 nan 8.370 nan 0.000 0.484 14 F N 1.823 121.785 119.950 0.020 0.000 2.438 14 F HA 0.115 4.645 4.527 0.004 0.000 0.356 14 F C 1.990 177.797 175.800 0.011 0.000 1.099 14 F CA -0.780 57.228 58.000 0.013 0.000 1.185 14 F CB 1.364 40.370 39.000 0.011 0.000 1.115 14 F HN -0.102 nan 8.300 nan 0.000 0.526 15 S N 0.042 115.860 115.700 0.196 0.000 2.461 15 S HA -0.123 4.350 4.470 0.005 0.000 0.228 15 S C 1.608 176.258 174.600 0.082 0.000 1.005 15 S CA 1.057 59.322 58.200 0.108 0.000 0.942 15 S CB -0.371 62.873 63.200 0.073 0.000 0.776 15 S HN 0.700 nan 8.310 nan 0.000 0.514 16 T N 2.176 116.778 114.554 0.080 0.000 2.812 16 T HA 0.071 4.425 4.350 0.005 0.000 0.264 16 T C 1.697 176.422 174.700 0.041 0.000 1.042 16 T CA 1.501 63.622 62.100 0.035 0.000 1.140 16 T CB -0.387 68.477 68.868 -0.007 0.000 0.870 16 T HN 0.302 nan 8.240 nan 0.000 0.445 17 M N 1.374 121.032 119.600 0.098 0.000 2.108 17 M HA -0.009 4.474 4.480 0.005 0.000 0.261 17 M C 2.109 178.442 176.300 0.054 0.000 1.066 17 M CA 1.480 56.825 55.300 0.075 0.000 1.107 17 M CB -0.404 32.283 32.600 0.146 0.000 1.356 17 M HN 0.022 nan 8.290 nan 0.000 0.406 18 R N -1.229 119.317 120.500 0.076 0.000 2.091 18 R HA -0.138 4.205 4.340 0.005 0.000 0.238 18 R C 2.464 178.791 176.300 0.045 0.000 1.136 18 R CA 1.524 57.663 56.100 0.065 0.000 0.959 18 R CB -0.438 29.903 30.300 0.068 0.000 0.856 18 R HN 0.414 nan 8.270 nan 0.000 0.437 19 R N 0.701 121.220 120.500 0.033 0.000 2.119 19 R HA -0.000 4.343 4.340 0.005 0.000 0.222 19 R C 2.224 178.522 176.300 -0.005 0.000 1.088 19 R CA 0.758 56.868 56.100 0.017 0.000 0.984 19 R CB -0.055 30.253 30.300 0.014 0.000 0.884 19 R HN 0.192 nan 8.270 nan 0.000 0.447 20 I N 0.143 120.698 120.570 -0.025 0.000 2.142 20 I HA -0.285 3.888 4.170 0.005 0.000 0.240 20 I C 2.225 178.307 176.117 -0.059 0.000 1.078 20 I CA 1.212 62.471 61.300 -0.069 0.000 1.343 20 I CB -0.256 37.662 38.000 -0.137 0.000 1.046 20 I HN -0.019 nan 8.210 nan 0.000 0.405 21 V N 0.716 120.616 119.914 -0.022 0.000 2.343 21 V HA -0.284 3.840 4.120 0.005 0.000 0.247 21 V C 2.619 178.720 176.094 0.012 0.000 1.051 21 V CA 1.865 64.190 62.300 0.042 0.000 1.036 21 V CB -0.819 31.081 31.823 0.127 0.000 0.654 21 V HN 0.401 nan 8.190 nan 0.000 0.451 22 R N 0.320 120.827 120.500 0.011 0.000 2.083 22 R HA -0.180 4.163 4.340 0.005 0.000 0.237 22 R C 2.201 178.495 176.300 -0.008 0.000 1.137 22 R CA 1.937 58.038 56.100 0.003 0.000 0.951 22 R CB -0.272 30.043 30.300 0.025 0.000 0.851 22 R HN 0.542 nan 8.270 nan 0.000 0.434 23 N N 0.451 119.147 118.700 -0.007 0.000 2.331 23 N HA -0.107 4.636 4.740 0.005 0.000 0.180 23 N C 1.865 177.370 175.510 -0.009 0.000 1.019 23 N CA 0.818 53.863 53.050 -0.009 0.000 0.881 23 N CB 0.025 38.504 38.487 -0.013 0.000 0.972 23 N HN 0.273 nan 8.380 nan 0.000 0.435 24 L N 0.836 122.056 121.223 -0.007 0.000 2.027 24 L HA -0.116 4.228 4.340 0.005 0.000 0.206 24 L C 2.282 179.162 176.870 0.017 0.000 1.074 24 L CA 0.891 55.742 54.840 0.017 0.000 0.745 24 L CB -0.497 41.596 42.059 0.056 0.000 0.898 24 L HN 0.094 nan 8.230 nan 0.000 0.433 25 L N -0.111 121.097 121.223 -0.025 0.000 2.079 25 L HA -0.266 4.077 4.340 0.005 0.000 0.210 25 L C 2.686 179.573 176.870 0.028 0.000 1.081 25 L CA 1.363 56.173 54.840 -0.050 0.000 0.752 25 L CB -0.520 41.359 42.059 -0.300 0.000 0.896 25 L HN 0.265 nan 8.230 nan 0.000 0.433 26 K N 0.500 120.901 120.400 0.001 0.000 2.032 26 K HA -0.280 4.043 4.320 0.005 0.000 0.209 26 K C 2.106 178.698 176.600 -0.013 0.000 1.048 26 K CA 1.942 58.230 56.287 0.001 0.000 0.927 26 K CB -0.100 32.400 32.500 -0.001 0.000 0.712 26 K HN 0.275 nan 8.250 nan 0.000 0.441 27 E N 0.481 120.677 120.200 -0.007 0.000 2.085 27 E HA -0.198 4.155 4.350 0.005 0.000 0.194 27 E C 1.725 178.310 176.600 -0.025 0.000 0.994 27 E CA 1.337 57.729 56.400 -0.012 0.000 0.801 27 E CB -0.066 29.635 29.700 0.000 0.000 0.743 27 E HN 0.384 nan 8.360 nan 0.000 0.453 28 L N -0.792 120.426 121.223 -0.008 0.000 2.610 28 L HA 0.143 4.487 4.340 0.005 0.000 0.232 28 L C 1.465 178.200 176.870 -0.224 0.000 1.149 28 L CA 0.519 55.339 54.840 -0.034 0.000 0.872 28 L CB 0.059 42.178 42.059 0.101 0.000 0.992 28 L HN 0.465 nan 8.230 nan 0.000 0.447 29 G N -0.600 108.071 108.800 -0.215 0.000 2.163 29 G HA2 -0.247 3.717 3.960 0.005 0.000 0.213 29 G HA3 -0.247 3.717 3.960 0.005 0.000 0.213 29 G C -0.098 174.566 174.900 -0.392 0.000 0.991 29 G CA -0.686 44.228 45.100 -0.310 0.000 0.653 29 G HN 0.150 nan 8.290 nan 0.000 0.518 30 F N 1.557 121.478 119.950 -0.047 0.000 2.385 30 F HA 0.487 5.017 4.527 0.005 0.000 0.360 30 F C 1.159 176.932 175.800 -0.044 0.000 1.122 30 F CA -0.978 56.999 58.000 -0.038 0.000 1.090 30 F CB 1.135 40.049 39.000 -0.143 0.000 1.150 30 F HN -0.034 nan 8.300 nan 0.000 0.472 31 N N 1.816 120.614 118.700 0.163 0.000 2.250 31 N HA -0.023 4.721 4.740 0.005 0.000 0.190 31 N C -0.164 175.417 175.510 0.118 0.000 1.116 31 N CA 0.140 53.249 53.050 0.098 0.000 0.881 31 N CB 0.238 38.757 38.487 0.053 0.000 1.006 31 N HN 0.469 nan 8.380 nan 0.000 0.491 32 N N 1.085 119.894 118.700 0.182 0.000 2.719 32 N HA 0.194 4.938 4.740 0.005 0.000 0.243 32 N C -1.435 174.215 175.510 0.233 0.000 1.104 32 N CA -0.006 53.143 53.050 0.165 0.000 0.981 32 N CB 0.634 39.208 38.487 0.144 0.000 1.290 32 N HN -0.173 nan 8.380 nan 0.000 0.513 33 V N 1.585 121.610 119.914 0.186 0.000 2.656 33 V HA 0.497 4.620 4.120 0.005 0.000 0.307 33 V C -0.148 176.080 176.094 0.224 0.000 1.051 33 V CA -0.872 61.571 62.300 0.239 0.000 0.893 33 V CB 2.038 33.946 31.823 0.142 0.000 0.999 33 V HN 0.409 nan 8.190 nan 0.000 0.426 34 E N 2.490 122.888 120.200 0.330 0.000 2.393 34 E HA 0.736 5.089 4.350 0.005 0.000 0.265 34 E C -1.313 175.421 176.600 0.224 0.000 0.941 34 E CA -0.961 55.611 56.400 0.288 0.000 0.801 34 E CB 2.904 32.848 29.700 0.408 0.000 1.313 34 E HN 0.717 nan 8.360 nan 0.000 0.435 35 E N -0.389 119.902 120.200 0.153 0.000 2.343 35 E HA 0.721 5.075 4.350 0.005 0.000 0.270 35 E C -1.420 175.210 176.600 0.050 0.000 0.895 35 E CA -0.960 55.495 56.400 0.091 0.000 0.767 35 E CB 2.414 32.163 29.700 0.081 0.000 1.248 35 E HN 0.515 nan 8.360 nan 0.000 0.440 36 A N 1.025 123.857 122.820 0.020 0.000 2.587 36 A HA 0.369 4.692 4.320 0.005 0.000 0.293 36 A C -0.266 177.316 177.584 -0.004 0.000 1.087 36 A CA -0.684 51.352 52.037 -0.003 0.000 0.692 36 A CB 1.232 20.206 19.000 -0.044 0.000 1.291 36 A HN 0.821 nan 8.150 nan 0.000 0.407 37 E N 0.068 120.264 120.200 -0.007 0.000 2.498 37 E HA 0.290 4.643 4.350 0.005 0.000 0.203 37 E C -0.478 176.103 176.600 -0.032 0.000 1.013 37 E CA 0.538 56.933 56.400 -0.008 0.000 0.927 37 E CB 0.075 29.782 29.700 0.011 0.000 1.012 37 E HN 0.683 nan 8.360 nan 0.000 0.482 38 D N -2.035 118.340 120.400 -0.042 0.000 2.738 38 D HA 0.157 4.801 4.640 0.005 0.000 0.308 38 D C 0.828 177.088 176.300 -0.068 0.000 1.311 38 D CA -0.301 53.664 54.000 -0.059 0.000 0.799 38 D CB 0.132 40.901 40.800 -0.051 0.000 1.332 38 D HN -0.130 nan 8.370 nan 0.000 0.441 39 G N -0.593 108.158 108.800 -0.081 0.000 2.422 39 G HA2 -0.145 3.819 3.960 0.005 0.000 0.218 39 G HA3 -0.145 3.819 3.960 0.005 0.000 0.218 39 G C 1.300 176.153 174.900 -0.078 0.000 1.146 39 G CA 1.265 46.311 45.100 -0.091 0.000 0.769 39 G HN 0.331 nan 8.290 nan 0.000 0.547 40 V N 1.280 121.156 119.914 -0.063 0.000 2.358 40 V HA -0.148 3.975 4.120 0.005 0.000 0.246 40 V C 2.478 178.545 176.094 -0.046 0.000 1.047 40 V CA 2.177 64.446 62.300 -0.051 0.000 1.035 40 V CB -0.370 31.430 31.823 -0.039 0.000 0.658 40 V HN 0.406 nan 8.190 nan 0.000 0.452 41 D N 0.401 120.775 120.400 -0.043 0.000 2.144 41 D HA -0.103 4.541 4.640 0.005 0.000 0.200 41 D C 2.135 178.403 176.300 -0.054 0.000 0.978 41 D CA 1.454 55.433 54.000 -0.035 0.000 0.833 41 D CB -0.109 40.676 40.800 -0.024 0.000 0.961 41 D HN 0.331 nan 8.370 nan 0.000 0.470 42 A N 0.423 123.196 122.820 -0.078 0.000 1.873 42 A HA -0.160 4.164 4.320 0.005 0.000 0.218 42 A C 2.507 180.010 177.584 -0.134 0.000 1.193 42 A CA 1.591 53.553 52.037 -0.126 0.000 0.629 42 A CB -1.037 17.885 19.000 -0.130 0.000 0.826 42 A HN 0.377 nan 8.150 nan 0.000 0.447 43 L N -0.417 120.748 121.223 -0.097 0.000 2.046 43 L HA -0.201 4.142 4.340 0.005 0.000 0.208 43 L C 2.278 179.116 176.870 -0.053 0.000 1.077 43 L CA 1.225 56.017 54.840 -0.079 0.000 0.747 43 L CB -0.660 41.361 42.059 -0.064 0.000 0.896 43 L HN 0.347 nan 8.230 nan 0.000 0.432 44 N N 0.298 118.974 118.700 -0.039 0.000 2.205 44 N HA -0.175 4.568 4.740 0.005 0.000 0.186 44 N C 1.722 177.235 175.510 0.006 0.000 1.015 44 N CA 1.267 54.309 53.050 -0.013 0.000 0.862 44 N CB -0.075 38.407 38.487 -0.008 0.000 0.986 44 N HN 0.358 nan 8.380 nan 0.000 0.429 45 K N -0.034 120.359 120.400 -0.011 0.000 2.314 45 K HA 0.181 4.504 4.320 0.005 0.000 0.198 45 K C 1.831 178.476 176.600 0.074 0.000 1.045 45 K CA 0.126 56.438 56.287 0.043 0.000 0.988 45 K CB 0.207 32.713 32.500 0.010 0.000 0.783 45 K HN 0.080 nan 8.250 nan 0.000 0.484 46 L N 0.703 121.897 121.223 -0.049 0.000 2.179 46 L HA -0.149 4.194 4.340 0.005 0.000 0.208 46 L C 2.083 178.997 176.870 0.073 0.000 1.096 46 L CA 1.089 55.916 54.840 -0.022 0.000 0.779 46 L CB -0.119 41.872 42.059 -0.114 0.000 0.922 46 L HN 0.142 nan 8.230 nan 0.000 0.443 47 Q N -0.096 119.729 119.800 0.042 0.000 2.170 47 Q HA -0.149 4.194 4.340 0.005 0.000 0.203 47 Q C 2.218 178.256 176.000 0.064 0.000 0.976 47 Q CA 1.476 57.304 55.803 0.041 0.000 0.858 47 Q CB -0.309 28.442 28.738 0.022 0.000 0.907 47 Q HN 0.513 nan 8.270 nan 0.000 0.433 48 A N 0.673 123.549 122.820 0.093 0.000 2.259 48 A HA 0.216 4.540 4.320 0.005 0.000 0.212 48 A C 1.131 178.774 177.584 0.098 0.000 1.178 48 A CA 0.810 52.904 52.037 0.096 0.000 0.734 48 A CB -1.145 17.925 19.000 0.117 0.000 0.774 48 A HN 0.430 nan 8.150 nan 0.000 0.481 49 G N -2.741 106.137 108.800 0.129 0.000 2.804 49 G HA2 0.265 4.229 3.960 0.005 0.000 0.230 49 G HA3 0.265 4.229 3.960 0.005 0.000 0.230 49 G C 1.162 176.115 174.900 0.088 0.000 1.386 49 G CA 0.496 45.659 45.100 0.106 0.000 0.875 49 G HN 2.138 nan 8.290 nan 0.000 0.557 50 G N -2.195 106.612 108.800 0.012 0.000 2.358 50 G HA2 -0.073 3.890 3.960 0.005 0.000 0.224 50 G HA3 -0.073 3.890 3.960 0.005 0.000 0.224 50 G C 0.666 175.484 174.900 -0.137 0.000 1.073 50 G CA 0.739 45.765 45.100 -0.124 0.000 0.635 50 G HN 1.556 nan 8.290 nan 0.000 0.509 51 F N 1.199 121.148 119.950 -0.002 0.000 2.450 51 F HA 0.513 5.042 4.527 0.004 0.000 0.339 51 F C 1.685 177.461 175.800 -0.040 0.000 1.146 51 F CA 1.204 59.196 58.000 -0.013 0.000 1.267 51 F CB 1.580 40.575 39.000 -0.009 0.000 1.178 51 F HN 0.172 nan 8.300 nan 0.000 0.585 52 G N 0.846 109.724 108.800 0.130 0.000 2.989 52 G HA2 0.189 4.152 3.960 0.005 0.000 0.221 52 G HA3 0.189 4.152 3.960 0.005 0.000 0.221 52 G C -1.019 173.872 174.900 -0.015 0.000 1.050 52 G CA 0.186 45.300 45.100 0.023 0.000 0.913 52 G HN 0.394 nan 8.290 nan 0.000 0.587 53 F N 1.104 120.893 119.950 -0.268 0.000 2.650 53 F HA 0.585 5.115 4.527 0.005 0.000 0.310 53 F C -1.936 173.728 175.800 -0.227 0.000 1.112 53 F CA -1.549 56.228 58.000 -0.371 0.000 0.986 53 F CB 1.697 40.167 39.000 -0.884 0.000 1.285 53 F HN -0.193 nan 8.300 nan 0.000 0.440 54 I N 6.684 127.242 120.570 -0.020 0.000 2.436 54 I HA 0.459 4.632 4.170 0.005 0.000 0.289 54 I C -0.573 175.681 176.117 0.228 0.000 1.010 54 I CA -0.675 60.674 61.300 0.082 0.000 1.098 54 I CB 1.522 39.469 38.000 -0.088 0.000 1.266 54 I HN 0.464 nan 8.210 nan 0.000 0.434 55 I N 4.508 125.250 120.570 0.286 0.000 2.382 55 I HA 0.342 4.515 4.170 0.005 0.000 0.286 55 I C 0.109 176.304 176.117 0.129 0.000 1.002 55 I CA -0.275 61.170 61.300 0.241 0.000 1.135 55 I CB 1.819 39.981 38.000 0.270 0.000 1.288 55 I HN 0.590 nan 8.210 nan 0.000 0.448 56 S N 4.373 120.121 115.700 0.081 0.000 2.538 56 S HA 0.367 4.840 4.470 0.005 0.000 0.288 56 S C -0.803 173.831 174.600 0.057 0.000 1.108 56 S CA -0.718 57.507 58.200 0.042 0.000 0.971 56 S CB 1.854 65.047 63.200 -0.012 0.000 1.041 56 S HN 0.612 nan 8.310 nan 0.000 0.483 57 D N 2.275 122.701 120.400 0.043 0.000 2.361 57 D HA 0.108 4.751 4.640 0.005 0.000 0.239 57 D C 0.680 177.031 176.300 0.085 0.000 1.200 57 D CA -0.233 53.803 54.000 0.059 0.000 0.915 57 D CB 0.398 41.193 40.800 -0.008 0.000 1.170 57 D HN 0.675 nan 8.370 nan 0.000 0.444 58 W N 1.987 123.249 121.300 -0.063 0.000 2.633 58 W HA 0.105 4.769 4.660 0.006 0.000 0.295 58 W C -0.214 176.270 176.519 -0.058 0.000 1.133 58 W CA 0.060 57.378 57.345 -0.046 0.000 1.490 58 W CB -0.039 29.404 29.460 -0.029 0.000 1.127 58 W HN 0.267 nan 8.180 nan 0.000 0.538 59 N N 1.859 120.694 118.700 0.226 0.000 2.406 59 N HA 0.237 4.980 4.740 0.005 0.000 0.251 59 N C -0.790 174.680 175.510 -0.068 0.000 1.069 59 N CA 0.587 53.691 53.050 0.089 0.000 0.947 59 N CB 0.597 39.154 38.487 0.117 0.000 1.111 59 N HN 0.020 nan 8.380 nan 0.000 0.497 60 M N 2.867 122.417 119.600 -0.084 0.000 2.284 60 M HA 0.300 4.783 4.480 0.005 0.000 0.281 60 M C -2.574 173.680 176.300 -0.076 0.000 1.083 60 M CA -1.583 53.653 55.300 -0.106 0.000 0.965 60 M CB 3.229 35.761 32.600 -0.113 0.000 1.717 60 M HN 0.122 nan 8.290 nan 0.000 0.479 61 P HA 0.127 nan 4.420 nan 0.000 0.268 61 P C -0.382 176.893 177.300 -0.042 0.000 1.208 61 P CA 0.479 63.558 63.100 -0.035 0.000 0.777 61 P CB 0.528 32.218 31.700 -0.017 0.000 0.875 62 N N -0.800 117.878 118.700 -0.036 0.000 1.980 62 N HA -0.231 4.512 4.740 0.005 0.000 0.214 62 N C 0.268 175.746 175.510 -0.054 0.000 0.464 62 N CA 1.565 54.592 53.050 -0.038 0.000 4.270 62 N CB -1.312 37.155 38.487 -0.033 0.000 0.738 62 N HN 0.566 nan 8.380 nan 0.000 0.226 63 M N 2.597 122.155 119.600 -0.069 0.000 2.098 63 M HA 0.203 4.686 4.480 0.005 0.000 0.265 63 M C -1.558 174.669 176.300 -0.122 0.000 0.940 63 M CA -0.527 54.718 55.300 -0.092 0.000 1.007 63 M CB 1.059 33.607 32.600 -0.086 0.000 1.823 63 M HN 0.235 nan 8.290 nan 0.000 0.453 64 D N 2.765 123.073 120.400 -0.153 0.000 2.361 64 D HA 0.237 4.880 4.640 0.005 0.000 0.239 64 D C 1.270 177.397 176.300 -0.289 0.000 1.200 64 D CA 0.065 53.932 54.000 -0.221 0.000 0.915 64 D CB 0.636 41.273 40.800 -0.271 0.000 1.170 64 D HN 0.617 nan 8.370 nan 0.000 0.444 65 G N -0.035 108.560 108.800 -0.343 0.000 2.450 65 G HA2 -0.249 3.714 3.960 0.005 0.000 0.220 65 G HA3 -0.249 3.714 3.960 0.005 0.000 0.220 65 G C 1.234 175.881 174.900 -0.421 0.000 1.130 65 G CA 0.823 45.734 45.100 -0.315 0.000 0.760 65 G HN 0.465 nan 8.290 nan 0.000 0.557 66 L N 0.853 121.635 121.223 -0.735 0.000 2.012 66 L HA -0.028 4.315 4.340 0.005 0.000 0.210 66 L C 2.604 179.270 176.870 -0.340 0.000 1.073 66 L CA 2.664 57.114 54.840 -0.649 0.000 0.748 66 L CB -0.709 40.825 42.059 -0.874 0.000 0.891 66 L HN 0.319 nan 8.230 nan 0.000 0.431 67 E N -0.747 119.276 120.200 -0.296 0.000 2.110 67 E HA -0.237 4.117 4.350 0.005 0.000 0.193 67 E C 2.060 178.565 176.600 -0.158 0.000 0.988 67 E CA 1.471 57.759 56.400 -0.186 0.000 0.804 67 E CB -0.477 29.129 29.700 -0.155 0.000 0.745 67 E HN 0.446 nan 8.360 nan 0.000 0.458 68 L N 0.179 121.297 121.223 -0.175 0.000 1.994 68 L HA -0.083 4.260 4.340 0.005 0.000 0.208 68 L C 2.226 179.017 176.870 -0.131 0.000 1.071 68 L CA 1.926 56.681 54.840 -0.141 0.000 0.745 68 L CB -1.028 40.946 42.059 -0.142 0.000 0.892 68 L HN 0.395 nan 8.230 nan 0.000 0.431 69 L N -0.029 121.106 121.223 -0.148 0.000 1.989 69 L HA -0.247 4.096 4.340 0.005 0.000 0.211 69 L C 2.473 179.282 176.870 -0.101 0.000 1.071 69 L CA 2.077 56.845 54.840 -0.120 0.000 0.749 69 L CB -0.875 41.115 42.059 -0.115 0.000 0.890 69 L HN 0.289 nan 8.230 nan 0.000 0.431 70 K N -0.981 119.356 120.400 -0.105 0.000 2.059 70 K HA -0.198 4.125 4.320 0.005 0.000 0.212 70 K C 1.920 178.476 176.600 -0.073 0.000 1.050 70 K CA 2.270 58.508 56.287 -0.082 0.000 0.927 70 K CB -0.591 31.860 32.500 -0.082 0.000 0.714 70 K HN 0.477 nan 8.250 nan 0.000 0.447 71 T N 1.474 115.980 114.554 -0.080 0.000 2.708 71 T HA -0.092 4.261 4.350 0.005 0.000 0.266 71 T C 1.868 176.528 174.700 -0.065 0.000 1.037 71 T CA 1.177 63.236 62.100 -0.069 0.000 1.146 71 T CB -0.207 68.619 68.868 -0.071 0.000 0.865 71 T HN 0.149 nan 8.240 nan 0.000 0.435 72 I N 0.618 121.143 120.570 -0.076 0.000 2.248 72 I HA -0.205 3.968 4.170 0.005 0.000 0.248 72 I C 2.747 178.826 176.117 -0.064 0.000 1.107 72 I CA 1.208 62.464 61.300 -0.074 0.000 1.373 72 I CB -0.261 37.684 38.000 -0.091 0.000 1.055 72 I HN 0.088 nan 8.210 nan 0.000 0.418 73 R N 0.570 121.032 120.500 -0.063 0.000 2.161 73 R HA 0.092 4.435 4.340 0.005 0.000 0.213 73 R C 2.145 178.419 176.300 -0.044 0.000 1.055 73 R CA 1.144 57.212 56.100 -0.054 0.000 0.996 73 R CB -0.422 29.846 30.300 -0.053 0.000 0.901 73 R HN 0.317 nan 8.270 nan 0.000 0.456 74 A N 0.962 123.756 122.820 -0.043 0.000 2.167 74 A HA -0.058 4.265 4.320 0.005 0.000 0.214 74 A C 0.674 178.239 177.584 -0.033 0.000 1.151 74 A CA 0.150 52.165 52.037 -0.036 0.000 0.735 74 A CB -0.108 18.870 19.000 -0.037 0.000 0.802 74 A HN 0.086 nan 8.150 nan 0.000 0.467 75 D N 0.399 120.778 120.400 -0.036 0.000 2.316 75 D HA 0.188 4.831 4.640 0.005 0.000 0.245 75 D C 1.335 177.620 176.300 -0.026 0.000 1.171 75 D CA 0.602 54.583 54.000 -0.031 0.000 0.856 75 D CB 1.207 41.986 40.800 -0.035 0.000 1.090 75 D HN 0.280 nan 8.370 nan 0.000 0.476 76 S N 3.566 119.254 115.700 -0.020 0.000 2.365 76 S HA -0.264 4.209 4.470 0.005 0.000 0.225 76 S C 2.029 176.620 174.600 -0.015 0.000 1.039 76 S CA 1.152 59.342 58.200 -0.017 0.000 1.033 76 S CB -0.322 62.870 63.200 -0.013 0.000 0.887 76 S HN 0.540 nan 8.310 nan 0.000 0.447 77 A N 1.723 124.535 122.820 -0.013 0.000 1.930 77 A HA 0.206 4.529 4.320 0.005 0.000 0.217 77 A C 2.153 179.730 177.584 -0.012 0.000 1.175 77 A CA 1.490 53.522 52.037 -0.009 0.000 0.627 77 A CB -0.547 18.451 19.000 -0.003 0.000 0.815 77 A HN 0.640 nan 8.150 nan 0.000 0.443 78 M N -0.038 119.550 119.600 -0.021 0.000 2.496 78 M HA 0.071 4.554 4.480 0.005 0.000 0.330 78 M C 1.539 177.813 176.300 -0.042 0.000 1.133 78 M CA 0.530 55.812 55.300 -0.030 0.000 0.964 78 M CB 0.425 33.004 32.600 -0.036 0.000 1.401 78 M HN 0.473 nan 8.290 nan 0.000 0.520 79 S N 1.100 116.778 115.700 -0.036 0.000 2.370 79 S HA -0.157 4.316 4.470 0.005 0.000 0.226 79 S C 1.929 176.500 174.600 -0.050 0.000 1.033 79 S CA 1.441 59.616 58.200 -0.041 0.000 1.011 79 S CB -0.338 62.843 63.200 -0.031 0.000 0.852 79 S HN 0.547 nan 8.310 nan 0.000 0.457 80 A N 1.079 123.871 122.820 -0.046 0.000 2.132 80 A HA 0.450 4.774 4.320 0.005 0.000 0.213 80 A C 0.991 178.526 177.584 -0.081 0.000 1.154 80 A CA -0.235 51.771 52.037 -0.052 0.000 0.753 80 A CB -0.526 18.454 19.000 -0.034 0.000 0.826 80 A HN 0.533 nan 8.150 nan 0.000 0.469 81 L N 1.376 122.545 121.223 -0.091 0.000 2.640 81 L HA 0.040 4.383 4.340 0.005 0.000 0.280 81 L C -2.196 174.536 176.870 -0.230 0.000 1.229 81 L CA -1.201 53.557 54.840 -0.137 0.000 0.919 81 L CB 0.125 42.114 42.059 -0.117 0.000 1.168 81 L HN 0.110 nan 8.230 nan 0.000 0.496 82 P HA 0.037 nan 4.420 nan 0.000 0.264 82 P C -0.975 175.896 177.300 -0.714 0.000 1.193 82 P CA 0.112 62.821 63.100 -0.652 0.000 0.763 82 P CB 0.686 31.694 31.700 -1.154 0.000 0.810 83 V N 4.950 124.565 119.914 -0.498 0.000 2.524 83 V HA 0.262 4.386 4.120 0.005 0.000 0.297 83 V C -0.493 175.499 176.094 -0.170 0.000 1.035 83 V CA -0.614 61.509 62.300 -0.294 0.000 0.867 83 V CB 1.845 33.569 31.823 -0.164 0.000 1.004 83 V HN 0.322 nan 8.190 nan 0.000 0.426 84 L N 6.429 127.630 121.223 -0.037 0.000 2.265 84 L HA 0.642 4.985 4.340 0.005 0.000 0.289 84 L C -0.154 176.754 176.870 0.064 0.000 1.033 84 L CA -0.060 54.821 54.840 0.069 0.000 0.814 84 L CB 1.288 43.471 42.059 0.206 0.000 1.203 84 L HN 0.520 nan 8.230 nan 0.000 0.423 85 M N 5.495 125.145 119.600 0.084 0.000 2.162 85 M HA 0.292 4.775 4.480 0.005 0.000 0.356 85 M C -0.550 175.722 176.300 -0.046 0.000 1.303 85 M CA -0.153 55.215 55.300 0.112 0.000 1.116 85 M CB 1.044 33.835 32.600 0.319 0.000 1.632 85 M HN 0.288 nan 8.290 nan 0.000 0.469 86 V N 2.960 122.874 119.914 0.001 0.000 2.427 86 V HA 0.628 4.751 4.120 0.005 0.000 0.286 86 V C 0.342 176.421 176.094 -0.024 0.000 1.034 86 V CA -0.430 61.838 62.300 -0.054 0.000 0.893 86 V CB 1.655 33.530 31.823 0.086 0.000 0.982 86 V HN 0.971 nan 8.190 nan 0.000 0.452 87 T N 2.746 117.196 114.554 -0.173 0.000 2.883 87 T HA 0.674 5.027 4.350 0.005 0.000 0.296 87 T C 0.645 175.280 174.700 -0.107 0.000 1.117 87 T CA 0.311 62.313 62.100 -0.164 0.000 1.006 87 T CB 2.099 70.730 68.868 -0.395 0.000 1.191 87 T HN 0.687 nan 8.240 nan 0.000 0.508 88 A N 1.307 124.083 122.820 -0.073 0.000 2.095 88 A HA 0.417 4.740 4.320 0.005 0.000 0.212 88 A C 0.741 178.301 177.584 -0.040 0.000 1.162 88 A CA 0.320 52.345 52.037 -0.021 0.000 0.753 88 A CB -0.154 18.856 19.000 0.016 0.000 0.840 88 A HN 0.752 nan 8.150 nan 0.000 0.468 89 E N -0.536 119.613 120.200 -0.085 0.000 2.224 89 E HA 0.587 4.941 4.350 0.005 0.000 0.265 89 E C -0.537 176.027 176.600 -0.061 0.000 0.878 89 E CA -0.470 55.892 56.400 -0.064 0.000 0.759 89 E CB 1.685 31.346 29.700 -0.064 0.000 1.164 89 E HN 0.154 nan 8.360 nan 0.000 0.414 90 A N 5.266 128.083 122.820 -0.005 0.000 2.916 90 A HA 0.103 4.426 4.320 0.005 0.000 0.254 90 A C -0.075 177.528 177.584 0.030 0.000 1.544 90 A CA -0.215 51.866 52.037 0.074 0.000 1.224 90 A CB -0.552 18.499 19.000 0.086 0.000 1.012 90 A HN 0.478 nan 8.150 nan 0.000 0.636 91 K N 0.672 121.058 120.400 -0.023 0.000 2.491 91 K HA -0.013 4.310 4.320 0.005 0.000 0.279 91 K C 0.595 177.153 176.600 -0.069 0.000 1.026 91 K CA 0.122 56.377 56.287 -0.054 0.000 1.070 91 K CB 0.607 33.053 32.500 -0.091 0.000 0.887 91 K HN 0.356 nan 8.250 nan 0.000 0.481 92 K N 2.151 122.514 120.400 -0.062 0.000 2.089 92 K HA -0.263 4.061 4.320 0.005 0.000 0.210 92 K C 1.755 178.297 176.600 -0.097 0.000 1.048 92 K CA 1.641 57.880 56.287 -0.079 0.000 0.926 92 K CB -0.023 32.445 32.500 -0.053 0.000 0.714 92 K HN 0.583 nan 8.250 nan 0.000 0.448 93 E N 0.371 120.526 120.200 -0.075 0.000 2.152 93 E HA -0.143 4.210 4.350 0.005 0.000 0.192 93 E C 1.470 178.027 176.600 -0.071 0.000 0.983 93 E CA 0.743 57.109 56.400 -0.057 0.000 0.818 93 E CB 0.097 29.780 29.700 -0.029 0.000 0.758 93 E HN 0.284 nan 8.360 nan 0.000 0.467 94 N N 0.896 119.512 118.700 -0.140 0.000 2.058 94 N HA -0.154 4.589 4.740 0.005 0.000 0.191 94 N C 1.942 177.318 175.510 -0.223 0.000 1.037 94 N CA 1.083 53.984 53.050 -0.250 0.000 0.848 94 N CB -0.370 37.857 38.487 -0.435 0.000 1.021 94 N HN 0.229 nan 8.380 nan 0.000 0.422 95 I N 0.738 121.073 120.570 -0.392 0.000 2.248 95 I HA -0.259 3.915 4.170 0.005 0.000 0.248 95 I C 1.899 177.825 176.117 -0.319 0.000 1.107 95 I CA 0.957 61.849 61.300 -0.680 0.000 1.373 95 I CB -0.300 37.337 38.000 -0.605 0.000 1.055 95 I HN 0.092 nan 8.210 nan 0.000 0.418 96 I N 0.773 121.242 120.570 -0.168 0.000 2.133 96 I HA -0.258 3.915 4.170 0.005 0.000 0.238 96 I C 2.905 179.014 176.117 -0.013 0.000 1.074 96 I CA 1.326 62.578 61.300 -0.079 0.000 1.342 96 I CB -0.554 37.416 38.000 -0.050 0.000 1.053 96 I HN 0.167 nan 8.210 nan 0.000 0.404 97 A N 0.954 123.806 122.820 0.054 0.000 1.884 97 A HA -0.304 4.019 4.320 0.005 0.000 0.219 97 A C 2.524 180.208 177.584 0.166 0.000 1.197 97 A CA 2.515 54.643 52.037 0.152 0.000 0.637 97 A CB -1.111 18.081 19.000 0.320 0.000 0.827 97 A HN 0.481 nan 8.150 nan 0.000 0.450 98 A N -0.434 122.525 122.820 0.231 0.000 1.877 98 A HA 0.139 4.463 4.320 0.005 0.000 0.216 98 A C 2.570 180.194 177.584 0.067 0.000 1.186 98 A CA 2.431 54.596 52.037 0.214 0.000 0.620 98 A CB -1.194 18.006 19.000 0.334 0.000 0.822 98 A HN 1.213 nan 8.150 nan 0.000 0.443 99 A N -0.923 121.893 122.820 -0.006 0.000 1.883 99 A HA -0.265 4.059 4.320 0.005 0.000 0.217 99 A C 2.148 179.726 177.584 -0.010 0.000 1.186 99 A CA 1.825 53.846 52.037 -0.026 0.000 0.624 99 A CB -0.727 18.236 19.000 -0.060 0.000 0.822 99 A HN 0.646 nan 8.150 nan 0.000 0.444 100 Q N -1.072 118.727 119.800 -0.002 0.000 2.077 100 Q HA -0.200 4.143 4.340 0.005 0.000 0.206 100 Q C 2.173 178.171 176.000 -0.004 0.000 0.989 100 Q CA 1.706 57.508 55.803 -0.002 0.000 0.853 100 Q CB -0.333 28.410 28.738 0.007 0.000 0.907 100 Q HN 0.694 nan 8.270 nan 0.000 0.418 101 A N -0.755 122.067 122.820 0.003 0.000 2.251 101 A HA 0.295 4.618 4.320 0.005 0.000 0.209 101 A C 1.235 178.805 177.584 -0.023 0.000 1.187 101 A CA 0.828 52.857 52.037 -0.014 0.000 0.823 101 A CB 0.060 19.047 19.000 -0.022 0.000 0.846 101 A HN 0.487 nan 8.150 nan 0.000 0.486 102 G N -1.712 107.079 108.800 -0.016 0.000 2.141 102 G HA2 0.171 4.134 3.960 0.005 0.000 0.195 102 G HA3 0.171 4.134 3.960 0.005 0.000 0.195 102 G C 0.290 175.173 174.900 -0.030 0.000 1.012 102 G CA 0.068 45.152 45.100 -0.027 0.000 0.696 102 G HN 1.516 nan 8.290 nan 0.000 0.508 103 A N 0.272 123.090 122.820 -0.002 0.000 2.520 103 A HA 0.649 4.972 4.320 0.005 0.000 0.245 103 A C 1.605 179.183 177.584 -0.010 0.000 1.072 103 A CA 1.152 53.197 52.037 0.014 0.000 0.761 103 A CB 0.337 19.398 19.000 0.101 0.000 1.004 103 A HN 1.089 nan 8.150 nan 0.000 0.499 104 S N 1.359 117.029 115.700 -0.050 0.000 2.453 104 S HA 0.291 4.764 4.470 0.005 0.000 0.231 104 S C 1.009 175.598 174.600 -0.019 0.000 1.005 104 S CA 0.919 59.079 58.200 -0.067 0.000 0.949 104 S CB -0.138 62.966 63.200 -0.160 0.000 0.774 104 S HN 1.556 nan 8.310 nan 0.000 0.510 105 G N -0.818 108.000 108.800 0.030 0.000 2.342 105 G HA2 0.497 4.460 3.960 0.005 0.000 0.297 105 G HA3 0.497 4.460 3.960 0.005 0.000 0.297 105 G C -2.304 172.704 174.900 0.180 0.000 1.313 105 G CA -0.802 44.346 45.100 0.079 0.000 0.830 105 G HN 0.102 nan 8.290 nan 0.000 0.506 106 Y N -0.718 119.562 120.300 -0.034 0.000 2.348 106 Y HA 0.571 5.125 4.550 0.006 0.000 0.321 106 Y C -1.345 174.507 175.900 -0.081 0.000 1.163 106 Y CA -0.777 57.303 58.100 -0.035 0.000 1.070 106 Y CB 1.964 40.409 38.460 -0.025 0.000 1.250 106 Y HN 0.733 nan 8.280 nan 0.000 0.425 107 V N 6.924 126.592 119.914 -0.410 0.000 2.760 107 V HA 0.680 4.803 4.120 0.005 0.000 0.309 107 V C -1.441 174.403 176.094 -0.416 0.000 1.077 107 V CA -0.624 61.436 62.300 -0.401 0.000 0.910 107 V CB 2.182 33.664 31.823 -0.567 0.000 1.008 107 V HN 0.562 nan 8.190 nan 0.000 0.424 108 V N 6.631 126.411 119.914 -0.223 0.000 2.567 108 V HA 0.473 4.596 4.120 0.005 0.000 0.289 108 V C 0.123 176.315 176.094 0.163 0.000 1.049 108 V CA -0.734 61.515 62.300 -0.085 0.000 0.969 108 V CB 1.575 33.374 31.823 -0.040 0.000 0.995 108 V HN 0.939 nan 8.190 nan 0.000 0.471 109 K N 4.954 125.466 120.400 0.187 0.000 2.118 109 K HA 0.625 4.948 4.320 0.005 0.000 0.267 109 K C -2.679 173.976 176.600 0.092 0.000 0.991 109 K CA -1.624 54.796 56.287 0.221 0.000 0.916 109 K CB 0.833 33.425 32.500 0.154 0.000 1.041 109 K HN 0.422 nan 8.250 nan 0.000 0.455 110 P HA 0.201 nan 4.420 nan 0.000 0.277 110 P C -1.131 176.215 177.300 0.077 0.000 1.240 110 P CA -0.421 62.667 63.100 -0.020 0.000 0.798 110 P CB 0.327 31.998 31.700 -0.049 0.000 0.979 111 F N -1.631 118.315 119.950 -0.007 0.000 2.599 111 F HA 0.701 5.231 4.527 0.005 0.000 0.311 111 F C -0.035 175.763 175.800 -0.005 0.000 1.076 111 F CA -1.021 56.974 58.000 -0.009 0.000 0.937 111 F CB 1.130 40.121 39.000 -0.015 0.000 1.282 111 F HN 0.372 nan 8.300 nan 0.000 0.460 112 T N -0.905 113.766 114.554 0.195 0.000 2.936 112 T HA 0.653 5.007 4.350 0.005 0.000 0.282 112 T C 0.988 175.785 174.700 0.162 0.000 1.003 112 T CA -0.219 61.939 62.100 0.097 0.000 1.005 112 T CB 1.506 70.415 68.868 0.068 0.000 1.097 112 T HN 1.088 nan 8.240 nan 0.000 0.532 113 A N 1.214 124.091 122.820 0.094 0.000 1.883 113 A HA 0.162 4.486 4.320 0.005 0.000 0.217 113 A C 2.689 180.331 177.584 0.096 0.000 1.186 113 A CA 2.223 54.319 52.037 0.098 0.000 0.624 113 A CB -1.702 17.331 19.000 0.054 0.000 0.822 113 A HN 1.391 nan 8.150 nan 0.000 0.444 114 A N -0.812 122.052 122.820 0.074 0.000 1.881 114 A HA -0.255 4.068 4.320 0.005 0.000 0.219 114 A C 2.336 179.961 177.584 0.069 0.000 1.215 114 A CA 2.886 54.961 52.037 0.063 0.000 0.648 114 A CB -1.674 17.356 19.000 0.050 0.000 0.832 114 A HN 0.476 nan 8.150 nan 0.000 0.455 115 T N -0.301 114.305 114.554 0.087 0.000 2.720 115 T HA -0.168 4.185 4.350 0.005 0.000 0.268 115 T C 1.844 176.557 174.700 0.023 0.000 1.037 115 T CA 1.607 63.748 62.100 0.067 0.000 1.144 115 T CB -0.409 68.523 68.868 0.106 0.000 0.864 115 T HN 0.339 nan 8.240 nan 0.000 0.444 116 L N 1.182 122.442 121.223 0.061 0.000 2.017 116 L HA -0.031 4.312 4.340 0.005 0.000 0.208 116 L C 2.509 179.381 176.870 0.004 0.000 1.073 116 L CA 1.951 56.782 54.840 -0.014 0.000 0.745 116 L CB -0.571 41.543 42.059 0.091 0.000 0.894 116 L HN 0.266 nan 8.230 nan 0.000 0.432 117 E N -0.647 119.588 120.200 0.059 0.000 2.130 117 E HA -0.272 4.081 4.350 0.005 0.000 0.196 117 E C 1.938 178.580 176.600 0.070 0.000 0.998 117 E CA 1.607 58.060 56.400 0.089 0.000 0.806 117 E CB -0.067 29.688 29.700 0.092 0.000 0.738 117 E HN 0.635 nan 8.360 nan 0.000 0.459 118 E N 0.076 120.299 120.200 0.038 0.000 1.998 118 E HA -0.204 4.149 4.350 0.005 0.000 0.196 118 E C 2.140 178.736 176.600 -0.006 0.000 1.003 118 E CA 1.168 57.583 56.400 0.025 0.000 0.829 118 E CB -0.002 29.708 29.700 0.015 0.000 0.777 118 E HN 0.096 nan 8.360 nan 0.000 0.460 119 K N 0.745 121.121 120.400 -0.040 0.000 2.059 119 K HA -0.191 4.132 4.320 0.005 0.000 0.212 119 K C 2.305 178.837 176.600 -0.114 0.000 1.050 119 K CA 1.132 57.380 56.287 -0.066 0.000 0.927 119 K CB -0.770 31.668 32.500 -0.103 0.000 0.714 119 K HN 0.218 nan 8.250 nan 0.000 0.447 120 L N 0.885 122.007 121.223 -0.169 0.000 1.989 120 L HA -0.241 4.102 4.340 0.005 0.000 0.211 120 L C 2.114 178.644 176.870 -0.567 0.000 1.071 120 L CA 1.475 56.049 54.840 -0.442 0.000 0.749 120 L CB -0.703 41.182 42.059 -0.289 0.000 0.890 120 L HN 0.192 nan 8.230 nan 0.000 0.431 121 N N 0.197 118.866 118.700 -0.051 0.000 2.061 121 N HA -0.199 4.545 4.740 0.005 0.000 0.193 121 N C 1.722 177.280 175.510 0.080 0.000 1.030 121 N CA 1.248 54.407 53.050 0.183 0.000 0.856 121 N CB -0.171 38.435 38.487 0.199 0.000 1.023 121 N HN 0.191 nan 8.380 nan 0.000 0.424 122 K N 0.345 120.751 120.400 0.010 0.000 2.015 122 K HA -0.139 4.185 4.320 0.005 0.000 0.216 122 K C 1.930 178.531 176.600 0.001 0.000 1.052 122 K CA 1.428 57.722 56.287 0.013 0.000 0.937 122 K CB -0.334 32.165 32.500 -0.001 0.000 0.719 122 K HN 0.169 nan 8.250 nan 0.000 0.446 123 I N 0.172 120.697 120.570 -0.075 0.000 2.286 123 I HA -0.270 3.903 4.170 0.005 0.000 0.248 123 I C 1.881 178.012 176.117 0.024 0.000 1.115 123 I CA 1.081 62.343 61.300 -0.064 0.000 1.392 123 I CB -0.262 37.689 38.000 -0.082 0.000 1.065 123 I HN 0.082 nan 8.210 nan 0.000 0.418 124 F N 0.781 120.826 119.950 0.157 0.000 2.216 124 F HA -0.154 4.376 4.527 0.005 0.000 0.300 124 F C 2.131 177.984 175.800 0.088 0.000 1.085 124 F CA 0.983 59.063 58.000 0.133 0.000 1.326 124 F CB -0.791 38.296 39.000 0.145 0.000 1.027 124 F HN 0.107 nan 8.300 nan 0.000 0.497 125 E N -0.123 120.215 120.200 0.230 0.000 2.320 125 E HA -0.049 4.304 4.350 0.005 0.000 0.189 125 E C 1.510 178.167 176.600 0.095 0.000 1.100 125 E CA 0.027 56.515 56.400 0.146 0.000 1.009 125 E CB 0.082 29.852 29.700 0.118 0.000 1.145 125 E HN 0.259 nan 8.360 nan 0.000 0.454 126 K N -0.672 119.785 120.400 0.094 0.000 2.567 126 K HA 0.134 4.457 4.320 0.005 0.000 0.199 126 K C 1.132 177.768 176.600 0.060 0.000 1.412 126 K CA 0.186 56.508 56.287 0.059 0.000 1.020 126 K CB 0.408 32.930 32.500 0.036 0.000 1.487 126 K HN 0.019 nan 8.250 nan 0.000 0.531 127 L N 0.570 121.843 121.223 0.083 0.000 2.592 127 L HA 0.414 4.757 4.340 0.005 0.000 0.227 127 L C 0.459 177.382 176.870 0.087 0.000 1.127 127 L CA 0.119 55.004 54.840 0.074 0.000 0.884 127 L CB 0.306 42.410 42.059 0.075 0.000 1.065 127 L HN 0.371 nan 8.230 nan 0.000 0.457 128 G N 1.372 110.236 108.800 0.106 0.000 2.415 128 G HA2 -0.257 3.706 3.960 0.005 0.000 0.283 128 G HA3 -0.257 3.706 3.960 0.005 0.000 0.283 128 G C -0.309 174.645 174.900 0.091 0.000 1.014 128 G CA 0.210 45.365 45.100 0.091 0.000 1.323 128 G HN 0.230 nan 8.290 nan 0.000 0.502 129 M N 0.000 119.676 119.600 0.126 0.000 2.572 129 M HA 0.000 4.483 4.480 0.005 0.000 0.227 129 M CA 0.000 55.335 55.300 0.059 0.000 0.988 129 M CB 0.000 32.695 32.600 0.158 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411