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 2id9_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISXWNMP NMDGLELLKT IRADGAMSAL PVLMVIAEAK KENIIAAAQA DATA SEQUENCE GASGWVVKPF 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 0.000 177.503 177.584 -0.135 0.000 1.274 2 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 2 A CB 0.000 19.030 19.000 0.050 0.000 0.831 3 D N 0.415 120.792 120.400 -0.038 0.000 2.283 3 D HA 0.442 5.081 4.640 -0.001 0.000 0.248 3 D C 0.215 176.516 176.300 0.002 0.000 1.072 3 D CA -0.101 53.874 54.000 -0.042 0.000 0.929 3 D CB 0.957 41.749 40.800 -0.013 0.000 1.182 3 D HN 0.348 nan 8.370 nan 0.000 0.433 4 K N 1.935 122.278 120.400 -0.095 0.000 2.743 4 K HA 0.005 4.325 4.320 -0.001 0.000 0.219 4 K C 0.244 176.856 176.600 0.020 0.000 1.003 4 K CA 0.225 56.416 56.287 -0.161 0.000 1.156 4 K CB 0.301 32.487 32.500 -0.524 0.000 0.932 4 K HN 0.364 nan 8.250 nan 0.000 0.490 5 E N 0.216 120.470 120.200 0.089 0.000 2.413 5 E HA 0.014 4.363 4.350 -0.001 0.000 0.203 5 E C 0.325 177.029 176.600 0.173 0.000 0.957 5 E CA -0.172 56.287 56.400 0.098 0.000 0.950 5 E CB 0.071 29.799 29.700 0.047 0.000 0.957 5 E HN 0.162 nan 8.360 nan 0.000 0.497 6 L N 2.640 124.006 121.223 0.239 0.000 2.678 6 L HA -0.105 4.234 4.340 -0.001 0.000 0.285 6 L C 0.330 177.406 176.870 0.344 0.000 1.233 6 L CA 0.774 55.777 54.840 0.271 0.000 0.920 6 L CB 0.219 42.496 42.059 0.362 0.000 1.176 6 L HN -0.193 nan 8.230 nan 0.000 0.495 7 K N 4.604 125.106 120.400 0.169 0.000 2.339 7 K HA 0.247 4.566 4.320 -0.001 0.000 0.286 7 K C -1.034 175.718 176.600 0.253 0.000 1.050 7 K CA -0.314 56.053 56.287 0.133 0.000 0.956 7 K CB 0.310 32.684 32.500 -0.210 0.000 0.990 7 K HN 0.450 nan 8.250 nan 0.000 0.475 8 F N 3.668 123.746 119.950 0.214 0.000 2.458 8 F HA 0.363 4.889 4.527 -0.001 0.000 0.330 8 F C 0.016 176.043 175.800 0.377 0.000 1.082 8 F CA -0.957 57.213 58.000 0.284 0.000 0.995 8 F CB 1.243 40.312 39.000 0.115 0.000 1.170 8 F HN 0.207 nan 8.300 nan 0.000 0.478 9 L N 4.369 125.876 121.223 0.473 0.000 2.325 9 L HA 0.615 4.954 4.340 -0.001 0.000 0.281 9 L C -1.417 175.576 176.870 0.205 0.000 1.004 9 L CA -0.671 54.321 54.840 0.253 0.000 0.823 9 L CB 1.476 43.442 42.059 -0.156 0.000 1.236 9 L HN 0.311 nan 8.230 nan 0.000 0.415 10 V N 5.926 125.946 119.914 0.176 0.000 2.357 10 V HA 0.454 4.574 4.120 -0.001 0.000 0.284 10 V C -0.090 176.062 176.094 0.097 0.000 1.018 10 V CA -0.614 61.778 62.300 0.152 0.000 0.841 10 V CB 1.940 33.854 31.823 0.152 0.000 0.991 10 V HN 0.529 nan 8.190 nan 0.000 0.437 11 V N 3.636 123.599 119.914 0.082 0.000 2.448 11 V HA 0.739 4.858 4.120 -0.001 0.000 0.295 11 V C -0.541 175.585 176.094 0.053 0.000 1.025 11 V CA -0.388 61.939 62.300 0.044 0.000 0.859 11 V CB 1.675 33.503 31.823 0.009 0.000 0.988 11 V HN 0.913 nan 8.190 nan 0.000 0.431 12 D N 2.181 122.601 120.400 0.034 0.000 2.685 12 D HA 0.130 4.769 4.640 -0.001 0.000 0.236 12 D C -0.447 175.839 176.300 -0.024 0.000 1.233 12 D CA -0.243 53.770 54.000 0.020 0.000 0.760 12 D CB 2.701 43.557 40.800 0.094 0.000 1.410 12 D HN 0.647 nan 8.370 nan 0.000 0.439 13 D N 0.539 120.856 120.400 -0.138 0.000 2.348 13 D HA -0.017 4.622 4.640 -0.001 0.000 0.211 13 D C 0.453 176.709 176.300 -0.073 0.000 0.998 13 D CA 0.139 54.041 54.000 -0.164 0.000 0.873 13 D CB 0.037 40.664 40.800 -0.289 0.000 0.925 13 D HN 0.064 nan 8.370 nan 0.000 0.524 14 F N 2.627 122.595 119.950 0.030 0.000 2.368 14 F HA 0.189 4.716 4.527 -0.000 0.000 0.362 14 F C 1.937 177.751 175.800 0.023 0.000 1.137 14 F CA -1.591 56.424 58.000 0.025 0.000 1.161 14 F CB 1.186 40.202 39.000 0.027 0.000 1.265 14 F HN -0.135 nan 8.300 nan 0.000 0.530 15 S N 0.446 116.272 115.700 0.210 0.000 2.374 15 S HA -0.242 4.227 4.470 -0.001 0.000 0.227 15 S C 1.945 176.602 174.600 0.095 0.000 1.037 15 S CA 2.009 60.281 58.200 0.120 0.000 1.024 15 S CB -0.765 62.489 63.200 0.089 0.000 0.861 15 S HN 0.587 nan 8.310 nan 0.000 0.456 16 T N 1.904 116.508 114.554 0.084 0.000 2.788 16 T HA -0.033 4.316 4.350 -0.001 0.000 0.268 16 T C 1.708 176.429 174.700 0.034 0.000 1.044 16 T CA 1.746 63.863 62.100 0.030 0.000 1.139 16 T CB -0.436 68.418 68.868 -0.023 0.000 0.867 16 T HN 0.474 nan 8.240 nan 0.000 0.454 17 M N 1.170 120.823 119.600 0.087 0.000 2.175 17 M HA 0.059 4.538 4.480 -0.001 0.000 0.264 17 M C 2.074 178.421 176.300 0.078 0.000 1.063 17 M CA 1.484 56.834 55.300 0.083 0.000 1.119 17 M CB -0.243 32.465 32.600 0.180 0.000 1.377 17 M HN -0.018 nan 8.290 nan 0.000 0.415 18 R N -0.845 119.715 120.500 0.098 0.000 2.096 18 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 18 R C 2.461 178.798 176.300 0.061 0.000 1.127 18 R CA 1.627 57.780 56.100 0.088 0.000 0.968 18 R CB -0.480 29.872 30.300 0.087 0.000 0.861 18 R HN 0.409 nan 8.270 nan 0.000 0.440 19 R N 0.852 121.379 120.500 0.045 0.000 2.092 19 R HA -0.054 4.285 4.340 -0.001 0.000 0.231 19 R C 2.200 178.502 176.300 0.005 0.000 1.119 19 R CA 1.111 57.226 56.100 0.025 0.000 0.970 19 R CB -0.154 30.157 30.300 0.018 0.000 0.864 19 R HN 0.154 nan 8.270 nan 0.000 0.440 20 I N -0.178 120.383 120.570 -0.014 0.000 2.099 20 I HA -0.309 3.860 4.170 -0.001 0.000 0.239 20 I C 2.088 178.176 176.117 -0.047 0.000 1.066 20 I CA 1.335 62.600 61.300 -0.058 0.000 1.324 20 I CB -0.220 37.710 38.000 -0.117 0.000 1.037 20 I HN 0.030 nan 8.210 nan 0.000 0.401 21 V N 0.676 120.588 119.914 -0.003 0.000 2.407 21 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 21 V C 2.558 178.674 176.094 0.036 0.000 1.055 21 V CA 1.867 64.211 62.300 0.072 0.000 1.049 21 V CB -0.920 31.005 31.823 0.169 0.000 0.662 21 V HN 0.426 nan 8.190 nan 0.000 0.455 22 R N 0.256 120.774 120.500 0.030 0.000 2.120 22 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 22 R C 2.263 178.567 176.300 0.007 0.000 1.123 22 R CA 1.600 57.712 56.100 0.019 0.000 0.975 22 R CB -0.333 29.989 30.300 0.037 0.000 0.866 22 R HN 0.590 nan 8.270 nan 0.000 0.446 23 N N 0.656 119.358 118.700 0.003 0.000 2.135 23 N HA -0.114 4.626 4.740 -0.001 0.000 0.186 23 N C 1.988 177.499 175.510 0.001 0.000 1.027 23 N CA 0.978 54.026 53.050 -0.002 0.000 0.849 23 N CB 0.006 38.484 38.487 -0.014 0.000 1.002 23 N HN 0.208 nan 8.380 nan 0.000 0.425 24 L N 1.021 122.246 121.223 0.003 0.000 2.042 24 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 24 L C 2.504 179.397 176.870 0.039 0.000 1.076 24 L CA 0.880 55.736 54.840 0.027 0.000 0.749 24 L CB -0.438 41.659 42.059 0.064 0.000 0.893 24 L HN 0.190 nan 8.230 nan 0.000 0.432 25 L N -0.289 120.937 121.223 0.004 0.000 2.046 25 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 25 L C 2.686 179.605 176.870 0.083 0.000 1.077 25 L CA 1.226 56.058 54.840 -0.014 0.000 0.747 25 L CB -0.375 41.546 42.059 -0.230 0.000 0.896 25 L HN 0.205 nan 8.230 nan 0.000 0.432 26 K N 0.609 121.027 120.400 0.030 0.000 2.026 26 K HA -0.261 4.058 4.320 -0.001 0.000 0.208 26 K C 2.043 178.650 176.600 0.010 0.000 1.048 26 K CA 1.700 58.000 56.287 0.022 0.000 0.929 26 K CB -0.147 32.360 32.500 0.010 0.000 0.713 26 K HN 0.244 nan 8.250 nan 0.000 0.439 27 E N 0.288 120.497 120.200 0.015 0.000 2.118 27 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 27 E C 1.501 178.103 176.600 0.003 0.000 0.992 27 E CA 1.325 57.728 56.400 0.006 0.000 0.804 27 E CB -0.083 29.624 29.700 0.011 0.000 0.741 27 E HN 0.410 nan 8.360 nan 0.000 0.458 28 L N -0.826 120.422 121.223 0.041 0.000 2.599 28 L HA 0.167 4.506 4.340 -0.001 0.000 0.230 28 L C 1.589 178.365 176.870 -0.157 0.000 1.141 28 L CA 0.509 55.367 54.840 0.030 0.000 0.877 28 L CB 0.082 42.274 42.059 0.221 0.000 1.009 28 L HN 0.456 nan 8.230 nan 0.000 0.447 29 G N -0.397 108.313 108.800 -0.150 0.000 2.179 29 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.220 29 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.220 29 G C 0.039 174.738 174.900 -0.334 0.000 0.990 29 G CA -0.592 44.350 45.100 -0.264 0.000 0.646 29 G HN 0.188 nan 8.290 nan 0.000 0.517 30 F N 2.526 122.410 119.950 -0.110 0.000 2.405 30 F HA 0.327 4.854 4.527 -0.002 0.000 0.358 30 F C 1.479 177.220 175.800 -0.099 0.000 1.151 30 F CA -0.074 57.845 58.000 -0.133 0.000 1.161 30 F CB 0.309 39.092 39.000 -0.360 0.000 1.245 30 F HN 0.313 nan 8.300 nan 0.000 0.545 31 N N 0.458 119.210 118.700 0.085 0.000 2.299 31 N HA -0.007 4.732 4.740 -0.001 0.000 0.187 31 N C -0.312 175.250 175.510 0.087 0.000 1.099 31 N CA -0.226 52.860 53.050 0.060 0.000 0.867 31 N CB 0.002 38.502 38.487 0.023 0.000 0.974 31 N HN 0.301 nan 8.380 nan 0.000 0.477 32 N N 1.169 119.953 118.700 0.140 0.000 2.719 32 N HA 0.250 4.989 4.740 -0.001 0.000 0.243 32 N C -1.667 173.963 175.510 0.201 0.000 1.104 32 N CA -0.064 53.074 53.050 0.147 0.000 0.981 32 N CB 1.270 39.853 38.487 0.160 0.000 1.290 32 N HN 0.012 nan 8.380 nan 0.000 0.513 33 V N 1.096 121.104 119.914 0.157 0.000 2.623 33 V HA 0.397 4.516 4.120 -0.001 0.000 0.304 33 V C -0.157 176.045 176.094 0.181 0.000 1.054 33 V CA -0.846 61.573 62.300 0.198 0.000 0.882 33 V CB 2.206 34.104 31.823 0.126 0.000 1.002 33 V HN 0.424 nan 8.190 nan 0.000 0.424 34 E N 2.421 122.774 120.200 0.255 0.000 2.263 34 E HA 0.672 5.021 4.350 -0.001 0.000 0.264 34 E C -1.071 175.652 176.600 0.204 0.000 0.923 34 E CA -0.831 55.706 56.400 0.229 0.000 0.802 34 E CB 2.914 32.797 29.700 0.305 0.000 1.228 34 E HN 0.729 nan 8.360 nan 0.000 0.417 35 E N -0.053 120.232 120.200 0.141 0.000 2.299 35 E HA 0.742 5.091 4.350 -0.001 0.000 0.260 35 E C -1.309 175.332 176.600 0.067 0.000 0.944 35 E CA -1.045 55.416 56.400 0.102 0.000 0.815 35 E CB 2.056 31.806 29.700 0.084 0.000 1.252 35 E HN 0.426 nan 8.360 nan 0.000 0.418 36 A N 0.783 123.626 122.820 0.039 0.000 2.486 36 A HA 0.329 4.648 4.320 -0.001 0.000 0.300 36 A C -0.267 177.322 177.584 0.008 0.000 1.048 36 A CA -0.546 51.495 52.037 0.007 0.000 0.696 36 A CB 1.568 20.547 19.000 -0.034 0.000 1.278 36 A HN 0.746 nan 8.150 nan 0.000 0.405 37 E N -0.010 120.189 120.200 -0.002 0.000 2.474 37 E HA 0.175 4.524 4.350 -0.001 0.000 0.195 37 E C -0.523 176.057 176.600 -0.034 0.000 1.039 37 E CA 0.853 57.248 56.400 -0.008 0.000 0.881 37 E CB 0.227 29.925 29.700 -0.003 0.000 0.970 37 E HN 0.833 nan 8.360 nan 0.000 0.486 38 D N -4.709 115.667 120.400 -0.040 0.000 2.755 38 D HA 0.110 4.749 4.640 -0.001 0.000 0.277 38 D C 0.829 177.092 176.300 -0.060 0.000 1.261 38 D CA -0.392 53.574 54.000 -0.057 0.000 0.759 38 D CB -0.087 40.677 40.800 -0.061 0.000 1.279 38 D HN -0.121 nan 8.370 nan 0.000 0.420 39 G N -0.434 108.322 108.800 -0.073 0.000 2.469 39 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.219 39 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.219 39 G C 1.286 176.143 174.900 -0.071 0.000 1.150 39 G CA 1.534 46.587 45.100 -0.078 0.000 0.763 39 G HN 0.353 nan 8.290 nan 0.000 0.561 40 V N 1.321 121.198 119.914 -0.063 0.000 2.270 40 V HA -0.156 3.963 4.120 -0.001 0.000 0.245 40 V C 2.534 178.599 176.094 -0.049 0.000 1.043 40 V CA 2.168 64.436 62.300 -0.053 0.000 1.014 40 V CB -0.517 31.279 31.823 -0.045 0.000 0.645 40 V HN 0.420 nan 8.190 nan 0.000 0.447 41 D N 0.604 120.977 120.400 -0.045 0.000 2.123 41 D HA -0.184 4.455 4.640 -0.001 0.000 0.196 41 D C 2.109 178.375 176.300 -0.057 0.000 0.992 41 D CA 1.845 55.822 54.000 -0.038 0.000 0.833 41 D CB -0.178 40.605 40.800 -0.028 0.000 0.954 41 D HN 0.357 nan 8.370 nan 0.000 0.455 42 A N 0.458 123.235 122.820 -0.072 0.000 1.865 42 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 42 A C 2.631 180.140 177.584 -0.125 0.000 1.191 42 A CA 1.663 53.634 52.037 -0.109 0.000 0.623 42 A CB -1.069 17.872 19.000 -0.098 0.000 0.826 42 A HN 0.389 nan 8.150 nan 0.000 0.444 43 L N -0.329 120.838 121.223 -0.093 0.000 2.079 43 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 43 L C 2.366 179.197 176.870 -0.065 0.000 1.081 43 L CA 1.310 56.102 54.840 -0.080 0.000 0.752 43 L CB -0.721 41.299 42.059 -0.064 0.000 0.896 43 L HN 0.389 nan 8.230 nan 0.000 0.433 44 N N 0.246 118.914 118.700 -0.052 0.000 2.120 44 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 44 N C 1.817 177.313 175.510 -0.024 0.000 1.024 44 N CA 1.306 54.338 53.050 -0.030 0.000 0.852 44 N CB -0.105 38.370 38.487 -0.020 0.000 1.003 44 N HN 0.329 nan 8.380 nan 0.000 0.424 45 K N 0.436 120.804 120.400 -0.052 0.000 2.062 45 K HA 0.079 4.398 4.320 -0.001 0.000 0.205 45 K C 2.098 178.657 176.600 -0.068 0.000 1.051 45 K CA 0.488 56.748 56.287 -0.044 0.000 0.941 45 K CB -0.052 32.380 32.500 -0.113 0.000 0.719 45 K HN 0.089 nan 8.250 nan 0.000 0.440 46 L N 0.878 121.999 121.223 -0.170 0.000 2.046 46 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 46 L C 2.341 179.213 176.870 0.003 0.000 1.077 46 L CA 1.383 56.146 54.840 -0.129 0.000 0.747 46 L CB -0.363 41.605 42.059 -0.152 0.000 0.896 46 L HN 0.234 nan 8.230 nan 0.000 0.432 47 Q N -0.272 119.522 119.800 -0.009 0.000 2.291 47 Q HA -0.136 4.203 4.340 -0.001 0.000 0.206 47 Q C 2.054 178.076 176.000 0.037 0.000 0.976 47 Q CA 1.176 56.985 55.803 0.010 0.000 0.875 47 Q CB -0.195 28.541 28.738 -0.003 0.000 0.927 47 Q HN 0.533 nan 8.270 nan 0.000 0.450 48 A N 0.816 123.672 122.820 0.059 0.000 2.239 48 A HA 0.280 4.599 4.320 -0.001 0.000 0.209 48 A C 1.008 178.655 177.584 0.105 0.000 1.171 48 A CA 0.588 52.673 52.037 0.079 0.000 0.768 48 A CB -0.876 18.183 19.000 0.097 0.000 0.790 48 A HN 0.375 nan 8.150 nan 0.000 0.478 49 G N -2.311 106.562 108.800 0.120 0.000 3.016 49 G HA2 0.278 4.237 3.960 -0.001 0.000 0.518 49 G HA3 0.278 4.237 3.960 -0.001 0.000 0.518 49 G C 1.150 176.131 174.900 0.136 0.000 1.586 49 G CA 0.274 45.447 45.100 0.123 0.000 1.051 49 G HN 2.096 nan 8.290 nan 0.000 0.572 50 G N -1.499 107.356 108.800 0.091 0.000 2.201 50 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.212 50 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.212 50 G C 0.362 175.201 174.900 -0.103 0.000 0.994 50 G CA 0.810 45.901 45.100 -0.015 0.000 0.644 50 G HN 1.506 nan 8.290 nan 0.000 0.508 51 Y N 0.207 120.518 120.300 0.018 0.000 2.307 51 Y HA 0.521 5.070 4.550 -0.002 0.000 0.324 51 Y C 1.563 177.457 175.900 -0.010 0.000 1.238 51 Y CA 0.779 58.887 58.100 0.014 0.000 1.280 51 Y CB 1.891 40.355 38.460 0.006 0.000 1.248 51 Y HN 0.100 nan 8.280 nan 0.000 0.508 52 G N 1.007 109.871 108.800 0.106 0.000 3.274 52 G HA2 0.195 4.154 3.960 -0.001 0.000 0.250 52 G HA3 0.195 4.154 3.960 -0.001 0.000 0.250 52 G C -0.990 173.881 174.900 -0.048 0.000 1.024 52 G CA 0.224 45.348 45.100 0.040 0.000 0.840 52 G HN 0.375 nan 8.290 nan 0.000 0.522 53 F N 0.154 119.936 119.950 -0.280 0.000 2.672 53 F HA 0.535 5.062 4.527 -0.001 0.000 0.311 53 F C -1.461 174.165 175.800 -0.289 0.000 1.113 53 F CA -1.023 56.684 58.000 -0.488 0.000 0.996 53 F CB 1.971 40.183 39.000 -1.313 0.000 1.286 53 F HN -0.132 nan 8.300 nan 0.000 0.441 54 V N 6.155 126.089 119.914 0.034 0.000 2.540 54 V HA 0.543 4.663 4.120 -0.001 0.000 0.302 54 V C -0.409 175.844 176.094 0.265 0.000 1.035 54 V CA -0.655 61.718 62.300 0.121 0.000 0.873 54 V CB 1.934 33.743 31.823 -0.024 0.000 0.992 54 V HN 0.543 nan 8.190 nan 0.000 0.428 55 I N 3.754 124.491 120.570 0.278 0.000 2.389 55 I HA 0.594 4.764 4.170 -0.001 0.000 0.288 55 I C 0.093 176.308 176.117 0.163 0.000 0.999 55 I CA 0.141 61.585 61.300 0.241 0.000 1.129 55 I CB 1.850 39.997 38.000 0.245 0.000 1.288 55 I HN 0.678 nan 8.210 nan 0.000 0.444 59 N N 3.313 122.203 118.700 0.318 0.000 2.508 59 N HA 0.292 5.031 4.740 -0.001 0.000 0.253 59 N C -0.732 174.776 175.510 -0.002 0.000 1.145 59 N CA 0.465 53.613 53.050 0.164 0.000 0.973 59 N CB -0.327 38.289 38.487 0.215 0.000 1.305 59 N HN 0.025 nan 8.380 nan 0.000 0.506 60 M N 2.744 122.298 119.600 -0.076 0.000 2.457 60 M HA 0.428 4.907 4.480 -0.001 0.000 0.300 60 M C -2.553 173.676 176.300 -0.119 0.000 1.141 60 M CA -1.868 53.354 55.300 -0.130 0.000 0.901 60 M CB 2.416 34.943 32.600 -0.122 0.000 1.687 60 M HN 0.246 nan 8.290 nan 0.000 0.449 61 P HA 0.332 nan 4.420 nan 0.000 0.274 61 P C -0.362 176.888 177.300 -0.083 0.000 1.237 61 P CA 0.146 63.191 63.100 -0.091 0.000 0.793 61 P CB 0.548 32.195 31.700 -0.088 0.000 0.977 62 N N -0.668 117.992 118.700 -0.068 0.000 3.158 62 N HA -0.232 4.507 4.740 -0.001 0.000 0.224 62 N C 0.073 175.537 175.510 -0.076 0.000 0.158 62 N CA 1.516 54.528 53.050 -0.063 0.000 3.883 62 N CB -1.188 37.264 38.487 -0.059 0.000 1.031 62 N HN 0.472 nan 8.380 nan 0.000 0.236 63 M N 2.869 122.415 119.600 -0.091 0.000 2.035 63 M HA 0.189 4.668 4.480 -0.001 0.000 0.286 63 M C -1.202 175.015 176.300 -0.140 0.000 0.907 63 M CA -0.466 54.768 55.300 -0.109 0.000 0.935 63 M CB 0.887 33.429 32.600 -0.097 0.000 1.557 63 M HN 0.316 nan 8.290 nan 0.000 0.426 64 D N 2.416 122.706 120.400 -0.182 0.000 2.352 64 D HA 0.194 4.834 4.640 -0.001 0.000 0.238 64 D C 1.284 177.412 176.300 -0.285 0.000 1.286 64 D CA -0.001 53.847 54.000 -0.253 0.000 0.923 64 D CB 0.514 41.095 40.800 -0.365 0.000 1.146 64 D HN 0.628 nan 8.370 nan 0.000 0.471 65 G N -0.909 107.690 108.800 -0.335 0.000 2.484 65 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.218 65 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.218 65 G C 1.215 175.898 174.900 -0.362 0.000 1.130 65 G CA 0.456 45.404 45.100 -0.254 0.000 0.784 65 G HN 0.419 nan 8.290 nan 0.000 0.543 66 L N 0.438 121.244 121.223 -0.695 0.000 2.072 66 L HA 0.139 4.478 4.340 -0.001 0.000 0.205 66 L C 2.505 179.173 176.870 -0.336 0.000 1.079 66 L CA 1.787 56.241 54.840 -0.644 0.000 0.752 66 L CB -0.481 40.976 42.059 -1.003 0.000 0.906 66 L HN 0.307 nan 8.230 nan 0.000 0.436 67 E N -0.488 119.531 120.200 -0.302 0.000 2.072 67 E HA -0.240 4.109 4.350 -0.001 0.000 0.191 67 E C 2.134 178.643 176.600 -0.150 0.000 0.985 67 E CA 1.393 57.678 56.400 -0.192 0.000 0.801 67 E CB -0.412 29.187 29.700 -0.168 0.000 0.750 67 E HN 0.448 nan 8.360 nan 0.000 0.452 68 L N 1.389 122.519 121.223 -0.155 0.000 2.042 68 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 68 L C 2.232 179.040 176.870 -0.103 0.000 1.076 68 L CA 1.344 56.114 54.840 -0.117 0.000 0.749 68 L CB -0.445 41.548 42.059 -0.110 0.000 0.893 68 L HN 0.133 nan 8.230 nan 0.000 0.432 69 L N -0.397 120.761 121.223 -0.109 0.000 2.046 69 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 69 L C 2.423 179.247 176.870 -0.077 0.000 1.077 69 L CA 1.822 56.613 54.840 -0.082 0.000 0.747 69 L CB -0.792 41.228 42.059 -0.064 0.000 0.896 69 L HN 0.259 nan 8.230 nan 0.000 0.432 70 K N -0.996 119.353 120.400 -0.086 0.000 2.026 70 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 70 K C 1.901 178.462 176.600 -0.065 0.000 1.048 70 K CA 2.033 58.277 56.287 -0.071 0.000 0.929 70 K CB -0.506 31.948 32.500 -0.077 0.000 0.713 70 K HN 0.409 nan 8.250 nan 0.000 0.439 71 T N 1.837 116.348 114.554 -0.071 0.000 2.720 71 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 71 T C 1.935 176.600 174.700 -0.058 0.000 1.037 71 T CA 1.283 63.346 62.100 -0.062 0.000 1.144 71 T CB -0.240 68.588 68.868 -0.067 0.000 0.864 71 T HN 0.134 nan 8.240 nan 0.000 0.444 72 I N 0.522 121.052 120.570 -0.065 0.000 2.142 72 I HA -0.177 3.992 4.170 -0.001 0.000 0.240 72 I C 2.818 178.899 176.117 -0.059 0.000 1.078 72 I CA 1.199 62.460 61.300 -0.065 0.000 1.343 72 I CB -0.261 37.693 38.000 -0.076 0.000 1.046 72 I HN 0.035 nan 8.210 nan 0.000 0.405 73 R N 0.759 121.224 120.500 -0.058 0.000 2.152 73 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 73 R C 1.992 178.266 176.300 -0.043 0.000 1.117 73 R CA 1.373 57.442 56.100 -0.052 0.000 0.981 73 R CB -0.662 29.608 30.300 -0.049 0.000 0.870 73 R HN 0.402 nan 8.270 nan 0.000 0.451 74 A N 0.519 123.313 122.820 -0.042 0.000 2.218 74 A HA -0.025 4.294 4.320 -0.001 0.000 0.209 74 A C 0.524 178.089 177.584 -0.033 0.000 1.168 74 A CA -0.107 51.908 52.037 -0.036 0.000 0.804 74 A CB 0.111 19.089 19.000 -0.037 0.000 0.834 74 A HN 0.031 nan 8.150 nan 0.000 0.482 75 D N 0.249 120.628 120.400 -0.036 0.000 2.380 75 D HA 0.308 4.947 4.640 -0.001 0.000 0.230 75 D C 1.420 177.704 176.300 -0.027 0.000 1.154 75 D CA 0.472 54.453 54.000 -0.031 0.000 0.859 75 D CB 1.198 41.978 40.800 -0.034 0.000 1.045 75 D HN 0.114 nan 8.370 nan 0.000 0.495 76 G N 3.414 112.201 108.800 -0.022 0.000 2.503 76 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.221 76 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.221 76 G C 1.385 176.275 174.900 -0.017 0.000 1.131 76 G CA 1.054 46.143 45.100 -0.019 0.000 0.756 76 G HN 0.604 nan 8.290 nan 0.000 0.572 77 A N 0.466 123.277 122.820 -0.015 0.000 2.067 77 A HA 0.220 4.539 4.320 -0.001 0.000 0.219 77 A C 2.054 179.630 177.584 -0.013 0.000 1.158 77 A CA 1.761 53.792 52.037 -0.010 0.000 0.661 77 A CB -0.286 18.710 19.000 -0.006 0.000 0.801 77 A HN 0.736 nan 8.150 nan 0.000 0.452 78 M N -2.456 117.131 119.600 -0.023 0.000 3.056 78 M HA 0.205 4.684 4.480 -0.001 0.000 0.457 78 M C 0.849 177.120 176.300 -0.047 0.000 1.407 78 M CA 0.591 55.872 55.300 -0.032 0.000 0.797 78 M CB -0.158 32.422 32.600 -0.033 0.000 1.522 78 M HN 0.174 nan 8.290 nan 0.000 0.531 79 S N 0.864 116.539 115.700 -0.042 0.000 2.442 79 S HA 0.023 4.492 4.470 -0.001 0.000 0.236 79 S C 1.487 176.052 174.600 -0.057 0.000 1.007 79 S CA 1.100 59.272 58.200 -0.047 0.000 0.965 79 S CB -0.309 62.869 63.200 -0.037 0.000 0.773 79 S HN 0.664 nan 8.310 nan 0.000 0.504 80 A N 0.302 123.087 122.820 -0.058 0.000 2.387 80 A HA 0.543 4.862 4.320 -0.001 0.000 0.234 80 A C 0.455 177.975 177.584 -0.107 0.000 1.253 80 A CA -0.530 51.465 52.037 -0.070 0.000 0.894 80 A CB -0.243 18.728 19.000 -0.048 0.000 0.963 80 A HN 0.457 nan 8.150 nan 0.000 0.508 81 L N 1.555 122.707 121.223 -0.118 0.000 2.462 81 L HA 0.309 4.648 4.340 -0.001 0.000 0.272 81 L C -2.527 174.173 176.870 -0.283 0.000 1.166 81 L CA -1.930 52.806 54.840 -0.173 0.000 0.880 81 L CB 0.196 42.175 42.059 -0.133 0.000 1.142 81 L HN -0.023 nan 8.230 nan 0.000 0.473 82 P HA 0.105 nan 4.420 nan 0.000 0.267 82 P C -1.286 175.560 177.300 -0.755 0.000 1.209 82 P CA 0.078 62.710 63.100 -0.780 0.000 0.763 82 P CB 0.633 31.443 31.700 -1.483 0.000 0.816 83 V N 5.253 124.903 119.914 -0.440 0.000 2.447 83 V HA 0.234 4.353 4.120 -0.001 0.000 0.292 83 V C -0.411 175.661 176.094 -0.037 0.000 1.021 83 V CA -0.706 61.472 62.300 -0.202 0.000 0.850 83 V CB 1.703 33.463 31.823 -0.106 0.000 1.005 83 V HN 0.334 nan 8.190 nan 0.000 0.426 84 L N 6.228 127.525 121.223 0.124 0.000 2.264 84 L HA 0.700 5.039 4.340 -0.001 0.000 0.289 84 L C -0.299 176.667 176.870 0.160 0.000 1.044 84 L CA -0.299 54.646 54.840 0.175 0.000 0.807 84 L CB 1.242 43.436 42.059 0.225 0.000 1.192 84 L HN 0.746 nan 8.230 nan 0.000 0.425 85 M N 5.468 125.188 119.600 0.201 0.000 2.144 85 M HA 0.433 4.913 4.480 -0.001 0.000 0.356 85 M C -1.122 175.320 176.300 0.236 0.000 1.217 85 M CA -0.007 55.444 55.300 0.252 0.000 1.087 85 M CB 1.043 33.850 32.600 0.344 0.000 1.609 85 M HN 0.384 nan 8.290 nan 0.000 0.467 86 V N 7.511 127.559 119.914 0.224 0.000 2.370 86 V HA 0.477 4.596 4.120 -0.001 0.000 0.279 86 V C -0.046 176.204 176.094 0.259 0.000 1.029 86 V CA -0.548 61.879 62.300 0.212 0.000 0.870 86 V CB 0.581 32.572 31.823 0.278 0.000 0.984 86 V HN 0.861 nan 8.190 nan 0.000 0.451 87 I N 2.164 122.866 120.570 0.219 0.000 2.693 87 I HA 0.797 4.966 4.170 -0.001 0.000 0.303 87 I C 0.995 177.192 176.117 0.132 0.000 1.025 87 I CA -0.846 60.544 61.300 0.150 0.000 1.086 87 I CB 2.233 40.245 38.000 0.021 0.000 1.268 87 I HN 0.487 nan 8.210 nan 0.000 0.440 88 A N 2.787 125.667 122.820 0.100 0.000 2.119 88 A HA 0.227 4.546 4.320 -0.001 0.000 0.216 88 A C 0.629 178.249 177.584 0.061 0.000 1.152 88 A CA 0.897 52.993 52.037 0.098 0.000 0.708 88 A CB -0.344 18.722 19.000 0.110 0.000 0.805 88 A HN 0.894 nan 8.150 nan 0.000 0.460 89 E N -2.839 117.378 120.200 0.029 0.000 2.412 89 E HA 0.528 4.877 4.350 -0.001 0.000 0.279 89 E C -0.894 175.718 176.600 0.021 0.000 0.984 89 E CA -0.266 56.147 56.400 0.022 0.000 0.788 89 E CB 1.711 31.413 29.700 0.004 0.000 1.277 89 E HN 0.104 nan 8.360 nan 0.000 0.455 90 A N 2.187 125.032 122.820 0.041 0.000 3.033 90 A HA 0.109 4.428 4.320 -0.001 0.000 0.250 90 A C -0.050 177.543 177.584 0.016 0.000 1.633 90 A CA 0.214 52.294 52.037 0.073 0.000 1.290 90 A CB -0.577 18.473 19.000 0.084 0.000 1.048 90 A HN 0.277 nan 8.150 nan 0.000 0.648 91 K N 0.359 120.730 120.400 -0.049 0.000 2.297 91 K HA 0.122 4.441 4.320 -0.001 0.000 0.286 91 K C 0.896 177.415 176.600 -0.134 0.000 1.053 91 K CA -0.372 55.861 56.287 -0.091 0.000 0.940 91 K CB 1.081 33.505 32.500 -0.127 0.000 1.019 91 K HN 0.247 nan 8.250 nan 0.000 0.475 92 K N 2.616 122.955 120.400 -0.101 0.000 2.103 92 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 92 K C 1.214 177.716 176.600 -0.164 0.000 1.048 92 K CA 1.608 57.822 56.287 -0.121 0.000 0.930 92 K CB 0.152 32.607 32.500 -0.074 0.000 0.716 92 K HN 0.521 nan 8.250 nan 0.000 0.444 93 E N 0.508 120.624 120.200 -0.140 0.000 2.021 93 E HA -0.262 4.087 4.350 -0.001 0.000 0.200 93 E C 1.848 178.326 176.600 -0.203 0.000 1.015 93 E CA 1.218 57.543 56.400 -0.126 0.000 0.824 93 E CB -0.733 28.917 29.700 -0.083 0.000 0.762 93 E HN 0.402 nan 8.360 nan 0.000 0.454 94 N N 1.346 119.834 118.700 -0.353 0.000 2.043 94 N HA -0.159 4.580 4.740 -0.001 0.000 0.193 94 N C 2.111 177.215 175.510 -0.678 0.000 1.037 94 N CA 1.177 53.781 53.050 -0.743 0.000 0.851 94 N CB -0.304 37.607 38.487 -0.960 0.000 1.027 94 N HN 0.138 nan 8.380 nan 0.000 0.422 95 I N 0.903 121.125 120.570 -0.581 0.000 2.194 95 I HA -0.290 3.879 4.170 -0.001 0.000 0.246 95 I C 2.363 178.135 176.117 -0.575 0.000 1.093 95 I CA 0.913 61.745 61.300 -0.780 0.000 1.355 95 I CB -0.222 37.307 38.000 -0.785 0.000 1.046 95 I HN 0.173 nan 8.210 nan 0.000 0.413 96 I N 0.705 121.059 120.570 -0.360 0.000 2.090 96 I HA -0.303 3.866 4.170 -0.001 0.000 0.236 96 I C 2.696 178.728 176.117 -0.142 0.000 1.064 96 I CA 1.574 62.739 61.300 -0.224 0.000 1.324 96 I CB -0.456 37.459 38.000 -0.142 0.000 1.044 96 I HN 0.176 nan 8.210 nan 0.000 0.399 97 A N 0.262 123.039 122.820 -0.072 0.000 2.186 97 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 97 A C 2.296 179.969 177.584 0.148 0.000 1.159 97 A CA 1.774 53.853 52.037 0.069 0.000 0.680 97 A CB -0.604 18.515 19.000 0.199 0.000 0.787 97 A HN 0.518 nan 8.150 nan 0.000 0.467 98 A N -0.640 122.225 122.820 0.075 0.000 1.924 98 A HA 0.450 4.769 4.320 -0.001 0.000 0.211 98 A C 2.396 179.982 177.584 0.004 0.000 1.198 98 A CA 1.197 53.326 52.037 0.154 0.000 0.657 98 A CB -0.839 18.258 19.000 0.162 0.000 0.852 98 A HN 0.922 nan 8.150 nan 0.000 0.454 99 A N -0.435 122.315 122.820 -0.117 0.000 1.972 99 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 99 A C 2.102 179.653 177.584 -0.054 0.000 1.169 99 A CA 1.547 53.522 52.037 -0.103 0.000 0.635 99 A CB -0.486 18.408 19.000 -0.178 0.000 0.810 99 A HN 0.589 nan 8.150 nan 0.000 0.446 100 Q N -0.731 119.041 119.800 -0.046 0.000 2.050 100 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 100 Q C 2.242 178.232 176.000 -0.017 0.000 0.980 100 Q CA 1.472 57.258 55.803 -0.028 0.000 0.840 100 Q CB -0.393 28.333 28.738 -0.019 0.000 0.898 100 Q HN 0.654 nan 8.270 nan 0.000 0.424 101 A N 0.155 122.974 122.820 -0.003 0.000 2.239 101 A HA 0.200 4.519 4.320 -0.001 0.000 0.209 101 A C 1.270 178.842 177.584 -0.019 0.000 1.171 101 A CA 0.952 52.982 52.037 -0.011 0.000 0.768 101 A CB -0.477 18.520 19.000 -0.006 0.000 0.790 101 A HN 0.499 nan 8.150 nan 0.000 0.478 102 G N -1.841 106.948 108.800 -0.018 0.000 2.165 102 G HA2 0.149 4.108 3.960 -0.001 0.000 0.226 102 G HA3 0.149 4.108 3.960 -0.001 0.000 0.226 102 G C 0.257 175.144 174.900 -0.022 0.000 1.035 102 G CA 0.174 45.259 45.100 -0.025 0.000 0.744 102 G HN 1.580 nan 8.290 nan 0.000 0.501 103 A N 0.037 122.858 122.820 0.001 0.000 2.488 103 A HA 0.689 5.008 4.320 -0.001 0.000 0.249 103 A C 1.582 179.178 177.584 0.019 0.000 1.083 103 A CA 1.024 53.076 52.037 0.025 0.000 0.768 103 A CB 0.414 19.465 19.000 0.085 0.000 1.017 103 A HN 1.072 nan 8.150 nan 0.000 0.496 104 S N 1.129 116.818 115.700 -0.018 0.000 2.481 104 S HA 0.295 4.764 4.470 -0.001 0.000 0.231 104 S C 0.981 175.613 174.600 0.052 0.000 0.996 104 S CA 0.917 59.095 58.200 -0.037 0.000 0.942 104 S CB -0.170 62.930 63.200 -0.167 0.000 0.768 104 S HN 1.538 nan 8.310 nan 0.000 0.520 105 G N 0.055 108.936 108.800 0.136 0.000 2.342 105 G HA2 0.473 4.432 3.960 -0.001 0.000 0.297 105 G HA3 0.473 4.432 3.960 -0.001 0.000 0.297 105 G C -2.258 172.863 174.900 0.368 0.000 1.313 105 G CA -0.509 44.739 45.100 0.248 0.000 0.830 105 G HN 0.442 nan 8.290 nan 0.000 0.506 106 W N -0.479 120.800 121.300 -0.035 0.000 3.275 106 W HA 0.713 5.372 4.660 -0.001 0.000 0.306 106 W C -1.461 175.006 176.519 -0.087 0.000 1.259 106 W CA -0.896 56.422 57.345 -0.044 0.000 1.194 106 W CB 0.873 30.317 29.460 -0.026 0.000 1.375 106 W HN 1.059 nan 8.180 nan 0.000 0.564 107 V N 0.583 120.275 119.914 -0.370 0.000 3.078 107 V HA 0.830 4.949 4.120 -0.001 0.000 0.311 107 V C -1.007 174.992 176.094 -0.159 0.000 1.138 107 V CA -1.409 60.614 62.300 -0.461 0.000 1.007 107 V CB 1.156 32.611 31.823 -0.613 0.000 1.045 107 V HN 0.665 nan 8.190 nan 0.000 0.432 108 V N 2.858 122.716 119.914 -0.093 0.000 2.370 108 V HA 0.413 4.532 4.120 -0.001 0.000 0.279 108 V C 0.352 176.573 176.094 0.211 0.000 1.029 108 V CA -0.611 61.733 62.300 0.073 0.000 0.870 108 V CB 1.253 33.102 31.823 0.044 0.000 0.984 108 V HN 1.092 nan 8.190 nan 0.000 0.451 109 K N 7.134 127.687 120.400 0.254 0.000 2.218 109 K HA 0.528 4.847 4.320 -0.001 0.000 0.276 109 K C -2.413 174.255 176.600 0.115 0.000 1.022 109 K CA -1.171 55.270 56.287 0.257 0.000 0.946 109 K CB 1.092 33.721 32.500 0.215 0.000 1.000 109 K HN 0.460 nan 8.250 nan 0.000 0.468 110 P HA 0.189 nan 4.420 nan 0.000 0.282 110 P C -1.179 176.145 177.300 0.040 0.000 1.249 110 P CA -0.454 62.622 63.100 -0.040 0.000 0.806 110 P CB 0.387 32.038 31.700 -0.081 0.000 0.984 111 F N -1.414 118.528 119.950 -0.012 0.000 2.620 111 F HA 0.736 5.262 4.527 -0.001 0.000 0.320 111 F C 0.063 175.850 175.800 -0.022 0.000 1.069 111 F CA -1.029 56.955 58.000 -0.026 0.000 0.953 111 F CB 0.841 39.818 39.000 -0.039 0.000 1.322 111 F HN 0.370 nan 8.300 nan 0.000 0.479 112 T N -1.698 112.985 114.554 0.215 0.000 2.936 112 T HA 0.639 4.988 4.350 -0.001 0.000 0.282 112 T C 0.936 175.744 174.700 0.180 0.000 1.003 112 T CA -0.255 61.911 62.100 0.110 0.000 1.005 112 T CB 1.431 70.338 68.868 0.065 0.000 1.097 112 T HN 1.032 nan 8.240 nan 0.000 0.532 113 A N 0.612 123.491 122.820 0.098 0.000 1.933 113 A HA 0.208 4.527 4.320 -0.001 0.000 0.218 113 A C 2.581 180.216 177.584 0.086 0.000 1.175 113 A CA 1.781 53.877 52.037 0.097 0.000 0.628 113 A CB -1.545 17.488 19.000 0.054 0.000 0.814 113 A HN 1.223 nan 8.150 nan 0.000 0.444 114 A N -1.124 121.734 122.820 0.063 0.000 1.902 114 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 114 A C 2.321 179.928 177.584 0.038 0.000 1.181 114 A CA 2.319 54.382 52.037 0.044 0.000 0.623 114 A CB -1.160 17.858 19.000 0.030 0.000 0.818 114 A HN 0.418 nan 8.150 nan 0.000 0.443 115 T N -0.121 114.462 114.554 0.048 0.000 2.770 115 T HA -0.082 4.268 4.350 -0.001 0.000 0.263 115 T C 1.853 176.528 174.700 -0.041 0.000 1.039 115 T CA 1.360 63.461 62.100 0.002 0.000 1.142 115 T CB -0.368 68.510 68.868 0.017 0.000 0.868 115 T HN 0.289 nan 8.240 nan 0.000 0.435 116 L N 1.618 122.845 121.223 0.006 0.000 2.013 116 L HA -0.111 4.228 4.340 -0.001 0.000 0.212 116 L C 2.433 179.286 176.870 -0.028 0.000 1.073 116 L CA 2.046 56.843 54.840 -0.071 0.000 0.753 116 L CB -0.700 41.404 42.059 0.075 0.000 0.890 116 L HN 0.325 nan 8.230 nan 0.000 0.432 117 E N -0.738 119.488 120.200 0.043 0.000 2.049 117 E HA -0.313 4.037 4.350 -0.001 0.000 0.198 117 E C 2.123 178.770 176.600 0.078 0.000 1.007 117 E CA 1.725 58.180 56.400 0.091 0.000 0.809 117 E CB -0.258 29.495 29.700 0.089 0.000 0.749 117 E HN 0.679 nan 8.360 nan 0.000 0.450 118 E N 0.175 120.395 120.200 0.034 0.000 2.012 118 E HA -0.250 4.099 4.350 -0.001 0.000 0.197 118 E C 2.107 178.712 176.600 0.008 0.000 1.007 118 E CA 1.328 57.741 56.400 0.022 0.000 0.816 118 E CB 0.047 29.741 29.700 -0.010 0.000 0.762 118 E HN 0.063 nan 8.360 nan 0.000 0.451 119 K N 0.434 120.800 120.400 -0.057 0.000 2.052 119 K HA -0.223 4.097 4.320 -0.001 0.000 0.215 119 K C 2.351 178.933 176.600 -0.029 0.000 1.053 119 K CA 1.407 57.643 56.287 -0.086 0.000 0.934 119 K CB -0.821 31.570 32.500 -0.181 0.000 0.717 119 K HN 0.312 nan 8.250 nan 0.000 0.450 120 L N 1.186 122.395 121.223 -0.023 0.000 2.042 120 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 120 L C 2.154 179.168 176.870 0.239 0.000 1.076 120 L CA 1.206 56.047 54.840 0.001 0.000 0.749 120 L CB -0.537 41.544 42.059 0.037 0.000 0.893 120 L HN 0.222 nan 8.230 nan 0.000 0.432 121 N N 0.295 119.161 118.700 0.277 0.000 2.058 121 N HA -0.220 4.519 4.740 -0.001 0.000 0.191 121 N C 1.721 177.366 175.510 0.224 0.000 1.037 121 N CA 1.337 54.574 53.050 0.311 0.000 0.848 121 N CB -0.285 38.313 38.487 0.185 0.000 1.021 121 N HN 0.295 nan 8.380 nan 0.000 0.422 122 K N 0.504 120.976 120.400 0.121 0.000 2.044 122 K HA -0.128 4.191 4.320 -0.001 0.000 0.210 122 K C 1.652 178.299 176.600 0.079 0.000 1.049 122 K CA 1.219 57.556 56.287 0.082 0.000 0.927 122 K CB -0.146 32.377 32.500 0.039 0.000 0.713 122 K HN -0.053 nan 8.250 nan 0.000 0.443 123 I N 0.720 121.313 120.570 0.039 0.000 2.226 123 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 123 I C 1.886 177.996 176.117 -0.012 0.000 1.100 123 I CA 1.193 62.475 61.300 -0.030 0.000 1.374 123 I CB -0.605 37.340 38.000 -0.091 0.000 1.057 123 I HN 0.109 nan 8.210 nan 0.000 0.413 124 F N 0.544 120.595 119.950 0.168 0.000 2.451 124 F HA -0.119 4.407 4.527 -0.002 0.000 0.299 124 F C 2.420 178.280 175.800 0.100 0.000 1.101 124 F CA 0.874 58.966 58.000 0.154 0.000 1.436 124 F CB -0.571 38.538 39.000 0.181 0.000 1.074 124 F HN 0.105 nan 8.300 nan 0.000 0.553 125 E N 0.248 120.594 120.200 0.244 0.000 2.016 125 E HA -0.127 4.222 4.350 -0.001 0.000 0.190 125 E C 2.337 179.003 176.600 0.110 0.000 0.985 125 E CA 0.968 57.460 56.400 0.154 0.000 0.802 125 E CB -0.033 29.736 29.700 0.115 0.000 0.762 125 E HN -0.097 nan 8.360 nan 0.000 0.448 126 K N 0.381 120.831 120.400 0.083 0.000 1.988 126 K HA -0.139 4.180 4.320 -0.001 0.000 0.221 126 K C 1.822 178.452 176.600 0.051 0.000 1.053 126 K CA 1.373 57.691 56.287 0.052 0.000 0.959 126 K CB -0.688 31.829 32.500 0.029 0.000 0.728 126 K HN 0.237 nan 8.250 nan 0.000 0.447 127 L N 1.106 122.359 121.223 0.051 0.000 2.786 127 L HA 0.021 4.361 4.340 -0.001 0.000 0.250 127 L C 0.812 177.737 176.870 0.091 0.000 1.151 127 L CA 0.304 55.174 54.840 0.051 0.000 0.910 127 L CB -1.201 40.872 42.059 0.023 0.000 1.082 127 L HN 0.373 nan 8.230 nan 0.000 0.433 128 G N 1.211 110.071 108.800 0.101 0.000 2.357 128 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.282 128 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.282 128 G C 0.130 175.105 174.900 0.126 0.000 0.910 128 G CA 0.475 45.636 45.100 0.102 0.000 1.267 128 G HN 0.387 nan 8.290 nan 0.000 0.476 129 M N 0.000 119.722 119.600 0.204 0.000 2.572 129 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 129 M CA 0.000 55.433 55.300 0.221 0.000 0.988 129 M CB 0.000 32.865 32.600 0.441 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411