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 3kis_1_e DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.155 176.300 -0.242 0.000 2.045 5 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 5 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 6 F N 0.829 120.791 119.950 0.019 0.000 3.084 6 F HA 0.411 4.938 4.527 -0.000 0.000 0.232 6 F C 2.068 177.878 175.800 0.017 0.000 1.511 6 F CA -0.724 57.286 58.000 0.017 0.000 0.942 6 F CB -0.634 38.378 39.000 0.020 0.000 1.935 6 F HN 0.422 nan 8.300 nan 0.000 0.403 7 E N 0.383 120.747 120.200 0.273 0.000 2.004 7 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 7 E C -0.509 176.158 176.600 0.111 0.000 0.981 7 E CA 1.311 57.794 56.400 0.139 0.000 0.842 7 E CB 0.048 29.809 29.700 0.102 0.000 0.796 7 E HN 0.393 nan 8.360 nan 0.000 0.477 8 E N -0.423 119.830 120.200 0.089 0.000 6.247 8 E HA -0.159 4.191 4.350 -0.000 0.000 0.184 8 E C -1.379 175.250 176.600 0.048 0.000 1.139 8 E CA 0.185 56.625 56.400 0.067 0.000 1.420 8 E CB -0.866 28.884 29.700 0.083 0.000 0.963 8 E HN 0.127 nan 8.360 nan 0.000 0.328 9 K N 5.064 125.486 120.400 0.038 0.000 2.463 9 K HA 0.388 4.708 4.320 -0.000 0.000 0.255 9 K C 0.281 176.899 176.600 0.030 0.000 0.942 9 K CA -0.917 55.388 56.287 0.031 0.000 0.814 9 K CB 0.827 33.343 32.500 0.027 0.000 1.122 9 K HN 0.370 nan 8.250 nan 0.000 0.425 10 M N 5.529 125.147 119.600 0.031 0.000 2.216 10 M HA 0.210 4.690 4.480 -0.000 0.000 0.356 10 M C -0.000 176.320 176.300 0.033 0.000 1.205 10 M CA 0.188 55.508 55.300 0.034 0.000 1.122 10 M CB 0.631 33.250 32.600 0.033 0.000 1.571 10 M HN 0.696 nan 8.290 nan 0.000 0.464 11 I N 2.700 123.293 120.570 0.039 0.000 2.206 11 I HA -0.013 4.157 4.170 -0.000 0.000 0.239 11 I C 0.776 176.916 176.117 0.039 0.000 1.078 11 I CA 0.824 62.144 61.300 0.033 0.000 1.367 11 I CB -0.107 37.908 38.000 0.027 0.000 1.078 11 I HN 0.725 nan 8.210 nan 0.000 0.413 12 L N -0.742 120.516 121.223 0.058 0.000 2.479 12 L HA 0.633 4.973 4.340 -0.000 0.000 0.255 12 L C -1.240 175.686 176.870 0.094 0.000 1.026 12 L CA -0.919 53.961 54.840 0.067 0.000 0.842 12 L CB 1.823 43.918 42.059 0.060 0.000 1.444 12 L HN -0.023 nan 8.230 nan 0.000 0.409 13 I N 1.573 122.199 120.570 0.095 0.000 2.534 13 I HA 0.573 4.743 4.170 -0.000 0.000 0.288 13 I C -0.611 175.584 176.117 0.129 0.000 1.077 13 I CA -0.520 60.851 61.300 0.118 0.000 1.051 13 I CB 2.315 40.379 38.000 0.106 0.000 1.234 13 I HN 0.798 nan 8.210 nan 0.000 0.425 14 R N 4.847 125.436 120.500 0.148 0.000 2.575 14 R HA 0.580 4.920 4.340 -0.000 0.000 0.293 14 R C -0.813 175.518 176.300 0.051 0.000 0.983 14 R CA -0.949 55.212 56.100 0.103 0.000 0.887 14 R CB 2.035 32.394 30.300 0.098 0.000 1.184 14 R HN 0.554 nan 8.270 nan 0.000 0.445 15 R N 3.078 123.555 120.500 -0.038 0.000 2.593 15 R HA 0.080 4.420 4.340 -0.000 0.000 0.282 15 R C -0.104 176.123 176.300 -0.123 0.000 1.300 15 R CA -0.025 55.910 56.100 -0.275 0.000 1.221 15 R CB 0.398 30.486 30.300 -0.354 0.000 1.157 15 R HN 0.907 nan 8.270 nan 0.000 0.555 16 T N 0.333 114.831 114.554 -0.094 0.000 2.715 16 T HA 0.652 5.002 4.350 -0.000 0.000 0.320 16 T C 0.128 174.785 174.700 -0.072 0.000 1.046 16 T CA -0.168 61.907 62.100 -0.042 0.000 0.983 16 T CB 1.307 70.173 68.868 -0.003 0.000 1.183 16 T HN 0.572 nan 8.240 nan 0.000 0.522 17 A N 0.511 123.264 122.820 -0.112 0.000 2.581 17 A HA 0.628 4.948 4.320 -0.000 0.000 0.294 17 A C -0.670 176.798 177.584 -0.193 0.000 1.035 17 A CA -1.226 50.668 52.037 -0.239 0.000 0.684 17 A CB 0.968 19.667 19.000 -0.500 0.000 1.282 17 A HN 1.195 nan 8.150 nan 0.000 0.417 18 R N 1.207 121.582 120.500 -0.207 0.000 2.892 18 R HA 0.896 5.236 4.340 -0.000 0.000 0.265 18 R C -0.747 175.453 176.300 -0.166 0.000 1.025 18 R CA -0.947 55.069 56.100 -0.139 0.000 0.982 18 R CB 1.028 31.278 30.300 -0.084 0.000 1.185 18 R HN 0.542 nan 8.270 nan 0.000 0.484 19 M N 0.985 120.516 119.600 -0.115 0.000 2.471 19 M HA 0.375 4.854 4.480 -0.000 0.000 0.309 19 M C -0.446 175.810 176.300 -0.073 0.000 1.186 19 M CA -0.324 54.913 55.300 -0.104 0.000 1.008 19 M CB 1.462 34.014 32.600 -0.080 0.000 1.551 19 M HN 0.672 nan 8.290 nan 0.000 0.477 20 Q N 0.852 120.615 119.800 -0.061 0.000 2.507 20 Q HA 0.338 4.678 4.340 -0.000 0.000 0.248 20 Q C -1.613 174.370 176.000 -0.028 0.000 0.941 20 Q CA -0.308 55.472 55.803 -0.038 0.000 1.003 20 Q CB 1.624 30.342 28.738 -0.033 0.000 1.517 20 Q HN 0.897 nan 8.270 nan 0.000 0.443 21 A N 1.833 124.641 122.820 -0.020 0.000 2.522 21 A HA 0.321 4.641 4.320 -0.000 0.000 0.275 21 A C 1.203 178.782 177.584 -0.009 0.000 1.058 21 A CA 1.934 53.963 52.037 -0.013 0.000 0.880 21 A CB -1.151 17.844 19.000 -0.008 0.000 0.946 21 A HN 1.457 nan 8.150 nan 0.000 0.526 22 G N 0.918 109.713 108.800 -0.008 0.000 2.797 22 G HA2 0.438 4.398 3.960 -0.000 0.000 0.195 22 G HA3 0.438 4.398 3.960 -0.000 0.000 0.195 22 G C 0.940 175.840 174.900 0.000 0.000 1.026 22 G CA 0.639 45.739 45.100 -0.000 0.000 0.759 22 G HN 2.697 nan 8.290 nan 0.000 0.475 23 G N -0.464 108.327 108.800 -0.014 0.000 2.323 23 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 23 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 23 G C -1.249 173.609 174.900 -0.070 0.000 1.278 23 G CA 0.006 45.094 45.100 -0.020 0.000 0.860 23 G HN 1.036 nan 8.290 nan 0.000 0.504 24 R N -0.099 120.326 120.500 -0.125 0.000 2.338 24 R HA 0.764 5.104 4.340 -0.000 0.000 0.317 24 R C -0.306 175.747 176.300 -0.413 0.000 0.968 24 R CA -0.869 55.045 56.100 -0.309 0.000 0.849 24 R CB 2.220 32.253 30.300 -0.445 0.000 1.128 24 R HN 0.484 nan 8.270 nan 0.000 0.448 25 R N 2.911 123.218 120.500 -0.321 0.000 2.368 25 R HA 0.347 4.687 4.340 -0.000 0.000 0.302 25 R C -0.965 175.173 176.300 -0.270 0.000 1.002 25 R CA -0.273 55.742 56.100 -0.142 0.000 0.929 25 R CB 0.664 30.942 30.300 -0.037 0.000 1.073 25 R HN 0.517 nan 8.270 nan 0.000 0.464 26 F N 1.873 121.805 119.950 -0.030 0.000 2.452 26 F HA 0.658 5.185 4.527 -0.000 0.000 0.353 26 F C 0.511 176.275 175.800 -0.061 0.000 1.089 26 F CA -0.745 57.197 58.000 -0.097 0.000 1.080 26 F CB 0.803 39.684 39.000 -0.197 0.000 1.399 26 F HN 0.371 nan 8.300 nan 0.000 0.492 27 R N -0.463 120.073 120.500 0.060 0.000 2.765 27 R HA 0.528 4.868 4.340 -0.000 0.000 0.277 27 R C -2.452 173.781 176.300 -0.111 0.000 1.028 27 R CA -0.609 55.557 56.100 0.110 0.000 0.860 27 R CB 1.144 31.498 30.300 0.090 0.000 1.270 27 R HN 0.444 nan 8.270 nan 0.000 0.484 28 F N -0.335 119.643 119.950 0.047 0.000 2.577 28 F HA 0.764 5.290 4.527 -0.000 0.000 0.318 28 F C 0.570 176.339 175.800 -0.050 0.000 1.065 28 F CA -0.626 57.386 58.000 0.019 0.000 0.929 28 F CB 2.620 41.620 39.000 0.000 0.000 1.237 28 F HN 0.592 nan 8.300 nan 0.000 0.468 29 G N 0.029 108.897 108.800 0.114 0.000 2.571 29 G HA2 0.758 4.717 3.960 -0.000 0.000 0.304 29 G HA3 0.758 4.717 3.960 -0.000 0.000 0.304 29 G C -2.052 172.754 174.900 -0.157 0.000 1.314 29 G CA -1.009 43.977 45.100 -0.190 0.000 0.975 29 G HN 0.882 nan 8.290 nan 0.000 0.485 30 A N 1.812 124.381 122.820 -0.419 0.000 2.398 30 A HA 0.686 5.006 4.320 -0.000 0.000 0.301 30 A C -1.187 176.332 177.584 -0.107 0.000 1.041 30 A CA -0.547 51.407 52.037 -0.138 0.000 0.711 30 A CB 1.754 20.707 19.000 -0.078 0.000 1.240 30 A HN 0.854 nan 8.150 nan 0.000 0.420 31 L N 4.392 125.710 121.223 0.158 0.000 2.277 31 L HA 0.639 4.979 4.340 -0.000 0.000 0.284 31 L C -1.372 175.566 176.870 0.114 0.000 1.028 31 L CA -0.296 54.697 54.840 0.254 0.000 0.835 31 L CB 0.899 43.129 42.059 0.286 0.000 1.215 31 L HN 0.486 nan 8.230 nan 0.000 0.425 32 V N 5.538 125.507 119.914 0.091 0.000 2.555 32 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 32 V C 0.061 176.186 176.094 0.053 0.000 1.038 32 V CA -0.699 61.638 62.300 0.062 0.000 0.887 32 V CB 2.373 34.229 31.823 0.054 0.000 0.991 32 V HN 0.467 nan 8.190 nan 0.000 0.434 33 V N 4.503 124.437 119.914 0.033 0.000 2.612 33 V HA 0.702 4.821 4.120 -0.000 0.000 0.301 33 V C -0.339 175.752 176.094 -0.004 0.000 1.046 33 V CA -0.550 61.756 62.300 0.010 0.000 0.946 33 V CB 1.953 33.780 31.823 0.005 0.000 1.003 33 V HN 0.618 nan 8.190 nan 0.000 0.459 34 V N 2.841 122.725 119.914 -0.049 0.000 2.777 34 V HA 0.979 5.099 4.120 -0.000 0.000 0.306 34 V C -0.127 175.851 176.094 -0.193 0.000 1.112 34 V CA 0.591 62.846 62.300 -0.076 0.000 0.917 34 V CB 1.886 33.668 31.823 -0.068 0.000 1.018 34 V HN 1.150 nan 8.190 nan 0.000 0.426 35 G N 3.580 112.322 108.800 -0.097 0.000 2.608 35 G HA2 0.514 4.474 3.960 -0.000 0.000 0.291 35 G HA3 0.514 4.474 3.960 -0.000 0.000 0.291 35 G C -0.637 174.379 174.900 0.193 0.000 1.425 35 G CA 0.232 45.276 45.100 -0.093 0.000 0.787 35 G HN 0.810 nan 8.290 nan 0.000 0.484 36 D N -2.020 118.557 120.400 0.296 0.000 2.392 36 D HA 0.130 4.770 4.640 -0.000 0.000 0.206 36 D C 1.046 177.431 176.300 0.141 0.000 1.046 36 D CA -0.248 53.928 54.000 0.294 0.000 0.865 36 D CB 0.272 41.284 40.800 0.354 0.000 0.969 36 D HN 0.546 nan 8.370 nan 0.000 0.509 37 R N -0.963 119.599 120.500 0.103 0.000 3.624 37 R HA -0.116 4.224 4.340 -0.000 0.000 0.315 37 R C -0.126 176.209 176.300 0.058 0.000 1.153 37 R CA 0.408 56.546 56.100 0.064 0.000 0.827 37 R CB -2.063 28.269 30.300 0.054 0.000 1.406 37 R HN 0.145 nan 8.270 nan 0.000 0.479 38 Q N -0.471 119.371 119.800 0.071 0.000 2.084 38 Q HA 0.222 4.562 4.340 -0.000 0.000 0.230 38 Q C 0.911 176.944 176.000 0.055 0.000 0.806 38 Q CA 0.846 56.685 55.803 0.060 0.000 1.083 38 Q CB 1.649 30.427 28.738 0.067 0.000 1.208 38 Q HN 0.565 nan 8.270 nan 0.000 0.462 39 G N 1.585 110.413 108.800 0.047 0.000 2.141 39 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.231 39 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.231 39 G C 0.041 174.959 174.900 0.031 0.000 0.984 39 G CA -0.325 44.795 45.100 0.035 0.000 0.660 39 G HN 0.189 nan 8.290 nan 0.000 0.525 40 R N -0.031 120.492 120.500 0.039 0.000 2.422 40 R HA 0.592 4.932 4.340 -0.000 0.000 0.307 40 R C -0.272 175.976 176.300 -0.088 0.000 1.004 40 R CA -0.318 55.787 56.100 0.008 0.000 0.882 40 R CB 2.259 32.618 30.300 0.098 0.000 1.164 40 R HN 0.553 nan 8.270 nan 0.000 0.489 41 V N -1.080 118.766 119.914 -0.115 0.000 3.007 41 V HA 0.974 5.094 4.120 -0.000 0.000 0.311 41 V C -0.088 175.911 176.094 -0.160 0.000 1.120 41 V CA -1.030 61.176 62.300 -0.157 0.000 0.980 41 V CB 2.204 33.978 31.823 -0.081 0.000 1.033 41 V HN 0.741 nan 8.190 nan 0.000 0.429 42 G N 1.782 110.476 108.800 -0.178 0.000 2.682 42 G HA2 0.670 4.629 3.960 -0.000 0.000 0.300 42 G HA3 0.670 4.629 3.960 -0.000 0.000 0.300 42 G C -2.039 172.823 174.900 -0.064 0.000 1.391 42 G CA -0.770 44.255 45.100 -0.125 0.000 0.990 42 G HN 1.051 nan 8.290 nan 0.000 0.501 43 L N 1.568 122.781 121.223 -0.017 0.000 2.341 43 L HA 0.931 5.271 4.340 -0.000 0.000 0.278 43 L C 0.116 177.043 176.870 0.095 0.000 1.005 43 L CA -0.622 54.245 54.840 0.045 0.000 0.818 43 L CB 1.901 44.006 42.059 0.076 0.000 1.259 43 L HN 0.811 nan 8.230 nan 0.000 0.418 44 G N 3.680 112.557 108.800 0.128 0.000 2.741 44 G HA2 0.446 4.406 3.960 -0.000 0.000 0.293 44 G HA3 0.446 4.406 3.960 -0.000 0.000 0.293 44 G C -2.091 172.915 174.900 0.177 0.000 1.457 44 G CA -0.421 44.775 45.100 0.161 0.000 1.098 44 G HN 0.458 nan 8.290 nan 0.000 0.536 45 F N 2.761 122.717 119.950 0.010 0.000 2.415 45 F HA 0.749 5.276 4.527 -0.000 0.000 0.348 45 F C 0.372 176.080 175.800 -0.154 0.000 1.119 45 F CA -0.680 57.297 58.000 -0.038 0.000 1.069 45 F CB 1.938 40.927 39.000 -0.018 0.000 1.124 45 F HN 0.588 nan 8.300 nan 0.000 0.472 46 G N 4.971 113.369 108.800 -0.671 0.000 2.566 46 G HA2 0.571 4.531 3.960 -0.000 0.000 0.311 46 G HA3 0.571 4.531 3.960 -0.000 0.000 0.311 46 G C -1.770 172.803 174.900 -0.545 0.000 1.322 46 G CA -0.916 43.870 45.100 -0.523 0.000 0.969 46 G HN 0.506 nan 8.290 nan 0.000 0.490 47 K N 0.200 120.398 120.400 -0.336 0.000 2.207 47 K HA 0.866 5.186 4.320 -0.000 0.000 0.255 47 K C -0.191 176.395 176.600 -0.023 0.000 0.941 47 K CA -0.304 55.880 56.287 -0.172 0.000 0.825 47 K CB 2.384 34.838 32.500 -0.077 0.000 1.119 47 K HN 0.877 nan 8.250 nan 0.000 0.430 48 A N 2.488 125.334 122.820 0.043 0.000 2.599 48 A HA 0.469 4.789 4.320 -0.000 0.000 0.294 48 A C -2.532 175.143 177.584 0.152 0.000 1.055 48 A CA -1.248 50.837 52.037 0.079 0.000 0.683 48 A CB 0.979 20.009 19.000 0.050 0.000 1.278 48 A HN 0.479 nan 8.150 nan 0.000 0.412 49 P HA 0.029 nan 4.420 nan 0.000 0.234 49 P C -0.055 177.361 177.300 0.194 0.000 1.162 49 P CA 1.552 64.774 63.100 0.204 0.000 0.759 49 P CB 0.314 32.093 31.700 0.131 0.000 0.813 50 E N -2.584 117.635 120.200 0.032 0.000 2.366 50 E HA 0.194 4.544 4.350 -0.000 0.000 0.278 50 E C 0.763 177.125 176.600 -0.397 0.000 0.923 50 E CA -0.603 55.631 56.400 -0.276 0.000 0.761 50 E CB 0.892 30.491 29.700 -0.168 0.000 1.231 50 E HN -0.384 nan 8.360 nan 0.000 0.443 51 V N 3.699 123.179 119.914 -0.724 0.000 2.214 51 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 51 V C -1.231 174.742 176.094 -0.202 0.000 1.051 51 V CA 2.341 64.360 62.300 -0.468 0.000 1.003 51 V CB -1.478 30.072 31.823 -0.455 0.000 0.635 51 V HN 0.679 nan 8.190 nan 0.000 0.447 52 P HA -0.136 nan 4.420 nan 0.000 0.214 52 P C 2.030 179.294 177.300 -0.060 0.000 1.163 52 P CA 1.404 64.450 63.100 -0.090 0.000 0.883 52 P CB -0.144 31.506 31.700 -0.082 0.000 0.788 53 L N -1.205 119.979 121.223 -0.065 0.000 2.137 53 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 53 L C 2.407 179.276 176.870 -0.002 0.000 1.085 53 L CA 1.777 56.601 54.840 -0.026 0.000 0.760 53 L CB -1.045 41.000 42.059 -0.024 0.000 0.893 53 L HN -0.013 nan 8.230 nan 0.000 0.434 54 A N -0.498 122.305 122.820 -0.028 0.000 1.854 54 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 54 A C 2.211 179.784 177.584 -0.018 0.000 1.192 54 A CA 1.637 53.658 52.037 -0.025 0.000 0.611 54 A CB -0.815 18.161 19.000 -0.039 0.000 0.832 54 A HN 0.195 nan 8.150 nan 0.000 0.442 55 V N -0.036 119.865 119.914 -0.021 0.000 2.594 55 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 55 V C 2.590 178.707 176.094 0.038 0.000 1.069 55 V CA 1.924 64.225 62.300 0.001 0.000 1.082 55 V CB -0.999 30.821 31.823 -0.004 0.000 0.680 55 V HN 0.525 nan 8.190 nan 0.000 0.469 56 Q N 1.049 120.869 119.800 0.034 0.000 1.975 56 Q HA -0.229 4.111 4.340 -0.000 0.000 0.205 56 Q C 2.398 178.471 176.000 0.121 0.000 0.990 56 Q CA 2.043 57.877 55.803 0.052 0.000 0.845 56 Q CB -0.243 28.510 28.738 0.025 0.000 0.913 56 Q HN 0.639 nan 8.270 nan 0.000 0.420 57 K N -0.035 120.462 120.400 0.161 0.000 2.103 57 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 57 K C 2.091 178.931 176.600 0.401 0.000 1.048 57 K CA 1.114 57.597 56.287 0.326 0.000 0.930 57 K CB -0.234 32.498 32.500 0.386 0.000 0.716 57 K HN 0.208 nan 8.250 nan 0.000 0.444 58 A N 1.428 124.371 122.820 0.204 0.000 1.892 58 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 58 A C 2.434 180.125 177.584 0.178 0.000 1.188 58 A CA 2.206 54.328 52.037 0.141 0.000 0.631 58 A CB -1.393 17.628 19.000 0.034 0.000 0.822 58 A HN 0.457 nan 8.150 nan 0.000 0.447 59 G N -1.701 107.193 108.800 0.156 0.000 2.433 59 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 59 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 59 G C 1.547 176.568 174.900 0.202 0.000 1.186 59 G CA 1.307 46.495 45.100 0.147 0.000 0.779 59 G HN 0.512 nan 8.290 nan 0.000 0.543 60 Y N 1.098 121.430 120.300 0.053 0.000 2.040 60 Y HA -0.249 4.301 4.550 -0.000 0.000 0.275 60 Y C 2.660 178.544 175.900 -0.027 0.000 1.171 60 Y CA 1.475 59.563 58.100 -0.021 0.000 1.123 60 Y CB -1.079 37.316 38.460 -0.108 0.000 0.963 60 Y HN 0.324 nan 8.280 nan 0.000 0.493 61 Y N -0.171 120.057 120.300 -0.120 0.000 2.207 61 Y HA -0.218 4.331 4.550 -0.000 0.000 0.287 61 Y C 2.759 178.593 175.900 -0.110 0.000 1.156 61 Y CA 1.629 59.602 58.100 -0.211 0.000 1.182 61 Y CB -1.055 37.347 38.460 -0.097 0.000 0.979 61 Y HN 0.234 nan 8.280 nan 0.000 0.521 62 A N 0.408 123.302 122.820 0.124 0.000 1.940 62 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 62 A C 2.203 179.778 177.584 -0.015 0.000 1.176 62 A CA 1.976 54.045 52.037 0.052 0.000 0.631 62 A CB -0.536 18.493 19.000 0.050 0.000 0.814 62 A HN 0.469 nan 8.150 nan 0.000 0.446 63 R N -1.294 119.208 120.500 0.004 0.000 2.193 63 R HA 0.054 4.394 4.340 -0.000 0.000 0.213 63 R C 1.858 178.147 176.300 -0.017 0.000 1.055 63 R CA 0.895 56.994 56.100 -0.002 0.000 0.995 63 R CB -0.118 30.250 30.300 0.114 0.000 0.893 63 R HN 0.422 nan 8.270 nan 0.000 0.459 64 R N 1.477 121.940 120.500 -0.061 0.000 2.788 64 R HA 0.030 4.370 4.340 -0.000 0.000 0.264 64 R C -0.858 175.409 176.300 -0.056 0.000 1.267 64 R CA 0.130 56.181 56.100 -0.082 0.000 1.213 64 R CB -0.299 29.882 30.300 -0.199 0.000 1.256 64 R HN 0.009 nan 8.270 nan 0.000 0.556 65 N N 0.099 118.771 118.700 -0.048 0.000 3.261 65 N HA 0.115 4.854 4.740 -0.000 0.000 0.227 65 N C -1.526 173.944 175.510 -0.067 0.000 1.338 65 N CA -0.307 52.712 53.050 -0.052 0.000 0.833 65 N CB 0.624 39.083 38.487 -0.046 0.000 1.606 65 N HN -0.002 nan 8.380 nan 0.000 0.649 66 M N 1.122 120.682 119.600 -0.066 0.000 2.704 66 M HA 0.663 5.143 4.480 -0.000 0.000 0.284 66 M C -1.275 174.990 176.300 -0.057 0.000 1.275 66 M CA -1.240 54.009 55.300 -0.084 0.000 0.811 66 M CB 2.172 34.701 32.600 -0.119 0.000 1.741 66 M HN 0.111 nan 8.290 nan 0.000 0.458 67 V N 0.952 120.833 119.914 -0.054 0.000 3.048 67 V HA 0.310 4.430 4.120 -0.000 0.000 0.303 67 V C -1.488 174.596 176.094 -0.015 0.000 1.214 67 V CA -0.595 61.687 62.300 -0.031 0.000 0.984 67 V CB 2.507 34.311 31.823 -0.032 0.000 1.054 67 V HN 0.906 nan 8.190 nan 0.000 0.430 68 E N 4.790 124.989 120.200 -0.001 0.000 2.292 68 E HA 0.309 4.659 4.350 -0.000 0.000 0.265 68 E C -0.912 175.695 176.600 0.011 0.000 1.093 68 E CA -0.270 56.136 56.400 0.010 0.000 0.922 68 E CB 1.126 30.834 29.700 0.014 0.000 1.001 68 E HN 0.408 nan 8.360 nan 0.000 0.444 69 V N 6.837 126.760 119.914 0.013 0.000 2.247 69 V HA 0.167 4.287 4.120 -0.000 0.000 0.262 69 V C -1.687 174.421 176.094 0.024 0.000 1.096 69 V CA -1.696 60.613 62.300 0.016 0.000 0.895 69 V CB 0.606 32.435 31.823 0.010 0.000 1.141 69 V HN 0.776 nan 8.190 nan 0.000 0.478 70 P HA -0.039 nan 4.420 nan 0.000 0.213 70 P C 0.474 177.794 177.300 0.034 0.000 1.492 70 P CA 0.280 63.399 63.100 0.032 0.000 1.034 70 P CB -0.018 31.705 31.700 0.038 0.000 1.816 71 L N 0.574 121.814 121.223 0.029 0.000 2.428 71 L HA -0.000 4.340 4.340 -0.000 0.000 0.266 71 L C 1.081 177.967 176.870 0.026 0.000 1.269 71 L CA 0.742 55.599 54.840 0.027 0.000 0.821 71 L CB -0.306 41.768 42.059 0.024 0.000 1.095 71 L HN 0.241 nan 8.230 nan 0.000 0.559 72 Q N 0.222 120.037 119.800 0.024 0.000 2.869 72 Q HA 0.144 4.484 4.340 -0.000 0.000 0.213 72 Q C -0.384 175.628 176.000 0.019 0.000 0.762 72 Q CA -0.152 55.663 55.803 0.021 0.000 1.065 72 Q CB 0.787 29.540 28.738 0.024 0.000 1.594 72 Q HN 0.780 nan 8.270 nan 0.000 0.503 73 N N 0.614 119.323 118.700 0.016 0.000 2.825 73 N HA -0.292 4.448 4.740 -0.000 0.000 0.206 73 N C 0.707 176.226 175.510 0.015 0.000 1.057 73 N CA 0.970 54.028 53.050 0.015 0.000 1.343 73 N CB -0.674 37.821 38.487 0.014 0.000 0.942 73 N HN 0.752 nan 8.380 nan 0.000 0.562 74 G N -1.376 107.434 108.800 0.017 0.000 2.613 74 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.199 74 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.199 74 G C 0.021 174.931 174.900 0.016 0.000 0.991 74 G CA 0.723 45.833 45.100 0.016 0.000 0.756 74 G HN 0.431 nan 8.290 nan 0.000 0.515 75 T N -0.370 114.194 114.554 0.018 0.000 3.405 75 T HA 0.793 5.142 4.350 -0.000 0.000 0.282 75 T C 0.155 174.868 174.700 0.022 0.000 1.198 75 T CA 0.280 62.390 62.100 0.017 0.000 0.959 75 T CB 0.659 69.538 68.868 0.018 0.000 2.368 75 T HN 0.466 nan 8.240 nan 0.000 0.519 76 I N 1.053 121.640 120.570 0.028 0.000 2.865 76 I HA 0.404 4.574 4.170 -0.000 0.000 0.302 76 I C -1.579 174.583 176.117 0.075 0.000 1.140 76 I CA -2.693 58.632 61.300 0.041 0.000 1.021 76 I CB 2.747 40.757 38.000 0.017 0.000 1.233 76 I HN 0.436 nan 8.210 nan 0.000 0.427 77 P HA -0.138 nan 4.420 nan 0.000 0.216 77 P C -0.405 177.036 177.300 0.235 0.000 1.150 77 P CA 1.707 64.899 63.100 0.152 0.000 0.843 77 P CB 0.039 31.831 31.700 0.153 0.000 0.787 78 H N -2.646 116.427 119.070 0.005 0.000 2.932 78 H HA 0.444 5.000 4.556 -0.000 0.000 0.307 78 H C -1.219 174.112 175.328 0.005 0.000 1.391 78 H CA -1.149 54.902 56.048 0.005 0.000 1.130 78 H CB 0.001 29.766 29.762 0.005 0.000 1.836 78 H HN -0.182 nan 8.280 nan 0.000 0.522 79 E N 1.901 122.026 120.200 -0.125 0.000 2.249 79 E HA 0.574 4.924 4.350 -0.000 0.000 0.280 79 E C 0.393 176.832 176.600 -0.269 0.000 1.016 79 E CA -0.661 55.634 56.400 -0.175 0.000 0.830 79 E CB 1.448 31.115 29.700 -0.055 0.000 1.081 79 E HN 0.683 nan 8.360 nan 0.000 0.395 80 I N -2.594 117.841 120.570 -0.225 0.000 3.074 80 I HA 0.620 4.790 4.170 -0.000 0.000 0.310 80 I C -1.106 174.964 176.117 -0.078 0.000 1.153 80 I CA -1.264 59.936 61.300 -0.165 0.000 0.993 80 I CB 2.579 40.457 38.000 -0.204 0.000 1.237 80 I HN 0.366 nan 8.210 nan 0.000 0.443 81 E N 2.978 123.154 120.200 -0.041 0.000 2.244 81 E HA 0.610 4.960 4.350 -0.000 0.000 0.260 81 E C -1.492 175.109 176.600 0.000 0.000 0.884 81 E CA -0.789 55.601 56.400 -0.016 0.000 0.777 81 E CB 3.043 32.739 29.700 -0.008 0.000 1.197 81 E HN 0.408 nan 8.360 nan 0.000 0.416 82 V N 2.526 122.447 119.914 0.012 0.000 2.680 82 V HA 0.298 4.418 4.120 -0.000 0.000 0.309 82 V C -0.522 175.606 176.094 0.057 0.000 1.052 82 V CA -0.782 61.539 62.300 0.035 0.000 0.908 82 V CB 2.127 33.973 31.823 0.038 0.000 1.001 82 V HN 0.647 nan 8.190 nan 0.000 0.431 83 E N 3.412 123.655 120.200 0.071 0.000 2.186 83 E HA 0.327 4.677 4.350 -0.000 0.000 0.255 83 E C -1.500 175.177 176.600 0.128 0.000 0.881 83 E CA -0.426 56.020 56.400 0.076 0.000 0.752 83 E CB 1.864 31.582 29.700 0.030 0.000 1.176 83 E HN 0.529 nan 8.360 nan 0.000 0.421 84 F N 3.680 123.637 119.950 0.012 0.000 2.309 84 F HA 0.426 4.953 4.527 -0.000 0.000 0.366 84 F C 0.916 176.725 175.800 0.016 0.000 1.104 84 F CA 0.375 58.389 58.000 0.024 0.000 1.179 84 F CB 0.021 39.055 39.000 0.057 0.000 1.437 84 F HN 0.700 nan 8.300 nan 0.000 0.528 85 G N 3.940 112.505 108.800 -0.393 0.000 2.559 85 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.282 85 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.282 85 G C 0.851 175.662 174.900 -0.148 0.000 1.177 85 G CA 0.257 45.151 45.100 -0.344 0.000 0.960 85 G HN 1.301 nan 8.290 nan 0.000 0.540 86 A N -0.181 122.575 122.820 -0.106 0.000 2.220 86 A HA 0.668 4.988 4.320 -0.000 0.000 0.211 86 A C 1.331 178.903 177.584 -0.020 0.000 1.176 86 A CA 1.715 53.719 52.037 -0.055 0.000 0.834 86 A CB 0.018 18.987 19.000 -0.052 0.000 0.868 86 A HN 1.414 nan 8.150 nan 0.000 0.488 87 S N 0.461 116.164 115.700 0.006 0.000 2.525 87 S HA 0.499 4.969 4.470 -0.000 0.000 0.278 87 S C -0.250 174.383 174.600 0.054 0.000 1.234 87 S CA -0.534 57.689 58.200 0.039 0.000 1.058 87 S CB 1.392 64.637 63.200 0.074 0.000 0.983 87 S HN 0.466 nan 8.310 nan 0.000 0.495 88 K N 2.321 122.743 120.400 0.036 0.000 2.422 88 K HA 0.699 5.019 4.320 -0.000 0.000 0.251 88 K C -1.663 174.953 176.600 0.026 0.000 0.933 88 K CA -0.695 55.612 56.287 0.034 0.000 0.798 88 K CB 1.475 33.985 32.500 0.017 0.000 1.238 88 K HN 0.698 nan 8.250 nan 0.000 0.428 89 I N 3.476 124.061 120.570 0.024 0.000 2.686 89 I HA 0.370 4.540 4.170 -0.000 0.000 0.295 89 I C -1.598 174.518 176.117 -0.001 0.000 1.114 89 I CA -0.976 60.330 61.300 0.011 0.000 1.038 89 I CB 2.126 40.134 38.000 0.012 0.000 1.238 89 I HN 0.387 nan 8.210 nan 0.000 0.420 90 V N 7.392 127.301 119.914 -0.008 0.000 2.513 90 V HA 0.501 4.621 4.120 -0.000 0.000 0.299 90 V C -0.649 175.430 176.094 -0.025 0.000 1.035 90 V CA -0.658 61.631 62.300 -0.018 0.000 0.889 90 V CB 1.797 33.612 31.823 -0.014 0.000 0.988 90 V HN 0.404 nan 8.190 nan 0.000 0.440 91 L N 4.895 126.093 121.223 -0.042 0.000 2.349 91 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 91 L C -0.327 176.510 176.870 -0.055 0.000 0.996 91 L CA -0.348 54.463 54.840 -0.048 0.000 0.825 91 L CB 1.504 43.524 42.059 -0.066 0.000 1.243 91 L HN 0.638 nan 8.230 nan 0.000 0.412 92 K N 5.522 125.901 120.400 -0.034 0.000 2.443 92 K HA 0.544 4.864 4.320 -0.000 0.000 0.252 92 K C -2.612 173.981 176.600 -0.013 0.000 0.933 92 K CA -1.605 54.667 56.287 -0.026 0.000 0.792 92 K CB 2.746 35.237 32.500 -0.015 0.000 1.185 92 K HN 0.235 nan 8.250 nan 0.000 0.425 93 P HA 0.073 nan 4.420 nan 0.000 0.271 93 P C -1.364 175.942 177.300 0.009 0.000 1.220 93 P CA -0.184 62.922 63.100 0.009 0.000 0.768 93 P CB 1.259 32.974 31.700 0.024 0.000 0.848 94 A N 3.289 126.114 122.820 0.009 0.000 2.371 94 A HA 0.679 4.999 4.320 -0.000 0.000 0.311 94 A C 0.040 177.630 177.584 0.010 0.000 1.068 94 A CA -0.788 51.254 52.037 0.008 0.000 0.744 94 A CB 1.367 20.370 19.000 0.005 0.000 1.239 94 A HN 0.594 nan 8.150 nan 0.000 0.435 95 A N 2.915 125.740 122.820 0.010 0.000 2.406 95 A HA 0.603 4.923 4.320 -0.000 0.000 0.243 95 A C -2.415 175.175 177.584 0.009 0.000 1.082 95 A CA -1.068 50.975 52.037 0.010 0.000 0.786 95 A CB -0.679 18.327 19.000 0.009 0.000 1.029 95 A HN 0.565 nan 8.150 nan 0.000 0.495 96 P HA 0.276 nan 4.420 nan 0.000 0.262 96 P C 0.826 178.131 177.300 0.007 0.000 1.182 96 P CA 1.940 65.045 63.100 0.008 0.000 0.761 96 P CB 0.604 32.309 31.700 0.009 0.000 0.795 97 G N 1.413 110.217 108.800 0.007 0.000 2.205 97 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.180 97 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.180 97 G C 0.878 175.782 174.900 0.006 0.000 1.004 97 G CA 0.324 45.427 45.100 0.006 0.000 0.670 97 G HN 0.461 nan 8.290 nan 0.000 0.496 98 T N 0.007 114.565 114.554 0.006 0.000 2.967 98 T HA 0.526 4.876 4.350 -0.000 0.000 0.238 98 T C 1.445 176.148 174.700 0.005 0.000 1.024 98 T CA 1.959 64.062 62.100 0.005 0.000 1.234 98 T CB -0.152 68.719 68.868 0.005 0.000 0.931 98 T HN 2.114 nan 8.240 nan 0.000 0.417 99 G N 0.817 109.620 108.800 0.006 0.000 2.619 99 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.686 99 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.686 99 G C -0.388 174.515 174.900 0.005 0.000 1.256 99 G CA -0.658 44.445 45.100 0.006 0.000 0.826 99 G HN 1.059 nan 8.290 nan 0.000 0.619 100 V N -0.140 119.777 119.914 0.005 0.000 2.421 100 V HA 0.576 4.696 4.120 -0.000 0.000 0.271 100 V C 1.120 177.215 176.094 0.002 0.000 1.031 100 V CA -0.436 61.866 62.300 0.003 0.000 1.032 100 V CB 0.726 32.551 31.823 0.004 0.000 1.009 100 V HN 1.373 nan 8.190 nan 0.000 0.477 101 I N 3.253 123.824 120.570 0.001 0.000 2.347 101 I HA 0.916 5.086 4.170 -0.000 0.000 0.283 101 I C -0.037 176.079 176.117 -0.001 0.000 1.058 101 I CA -0.215 61.086 61.300 0.000 0.000 1.202 101 I CB 0.133 38.133 38.000 0.000 0.000 1.386 101 I HN 0.887 nan 8.210 nan 0.000 0.475 102 A N 4.000 126.819 122.820 -0.001 0.000 2.557 102 A HA 0.869 5.189 4.320 -0.000 0.000 0.292 102 A C -0.161 177.422 177.584 -0.001 0.000 1.139 102 A CA -0.246 51.790 52.037 -0.002 0.000 0.665 102 A CB 0.820 19.818 19.000 -0.003 0.000 1.285 102 A HN 0.797 nan 8.150 nan 0.000 0.433 103 G N -1.529 107.270 108.800 -0.002 0.000 2.588 103 G HA2 0.573 4.533 3.960 -0.000 0.000 0.281 103 G HA3 0.573 4.533 3.960 -0.000 0.000 0.281 103 G C 1.159 176.058 174.900 -0.001 0.000 1.236 103 G CA 0.409 45.508 45.100 -0.002 0.000 0.969 103 G HN 1.835 nan 8.290 nan 0.000 0.504 104 A N -0.826 121.994 122.820 -0.000 0.000 1.997 104 A HA -0.062 4.258 4.320 -0.000 0.000 0.221 104 A C 2.389 179.973 177.584 0.000 0.000 1.172 104 A CA 2.244 54.281 52.037 0.001 0.000 0.645 104 A CB -0.507 18.495 19.000 0.003 0.000 0.813 104 A HN 0.479 nan 8.150 nan 0.000 0.454 105 V N 0.726 120.637 119.914 -0.005 0.000 2.283 105 V HA -0.076 4.044 4.120 -0.000 0.000 0.239 105 V C -0.028 176.061 176.094 -0.008 0.000 1.035 105 V CA 1.736 64.031 62.300 -0.009 0.000 1.018 105 V CB -1.437 30.375 31.823 -0.019 0.000 0.658 105 V HN 0.426 nan 8.190 nan 0.000 0.459 106 P HA -0.232 nan 4.420 nan 0.000 0.217 106 P C 1.555 178.852 177.300 -0.005 0.000 1.148 106 P CA 1.715 64.810 63.100 -0.008 0.000 0.828 106 P CB 0.009 31.705 31.700 -0.007 0.000 0.783 107 R N 0.648 121.146 120.500 -0.002 0.000 2.092 107 R HA -0.115 4.225 4.340 -0.000 0.000 0.226 107 R C 2.419 178.720 176.300 0.002 0.000 1.140 107 R CA 2.011 58.111 56.100 0.001 0.000 0.910 107 R CB -1.360 28.942 30.300 0.002 0.000 0.822 107 R HN -0.010 nan 8.270 nan 0.000 0.433 108 A N 1.181 124.003 122.820 0.004 0.000 1.920 108 A HA -0.324 3.996 4.320 -0.000 0.000 0.229 108 A C 2.290 179.877 177.584 0.004 0.000 1.516 108 A CA 2.544 54.585 52.037 0.006 0.000 0.714 108 A CB -1.232 17.772 19.000 0.008 0.000 0.845 108 A HN 0.549 nan 8.150 nan 0.000 0.493 109 I N -0.641 119.929 120.570 -0.000 0.000 2.076 109 I HA -0.277 3.893 4.170 -0.000 0.000 0.237 109 I C 2.415 178.529 176.117 -0.005 0.000 1.059 109 I CA 1.652 62.949 61.300 -0.005 0.000 1.317 109 I CB -0.427 37.568 38.000 -0.008 0.000 1.037 109 I HN 0.347 nan 8.210 nan 0.000 0.398 110 L N 0.253 121.475 121.223 -0.003 0.000 2.261 110 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 110 L C 2.439 179.312 176.870 0.004 0.000 1.114 110 L CA 1.278 56.117 54.840 -0.001 0.000 0.777 110 L CB -0.660 41.398 42.059 -0.002 0.000 0.910 110 L HN 0.383 nan 8.230 nan 0.000 0.440 111 E N 0.254 120.458 120.200 0.007 0.000 2.028 111 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 111 E C 2.295 178.904 176.600 0.017 0.000 0.984 111 E CA 0.862 57.269 56.400 0.012 0.000 0.800 111 E CB -0.059 29.649 29.700 0.013 0.000 0.758 111 E HN 0.469 nan 8.360 nan 0.000 0.448 112 L N 0.540 121.772 121.223 0.015 0.000 2.265 112 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 112 L C 2.285 179.165 176.870 0.017 0.000 1.117 112 L CA 0.567 55.420 54.840 0.021 0.000 0.782 112 L CB -0.445 41.621 42.059 0.012 0.000 0.914 112 L HN 0.090 nan 8.230 nan 0.000 0.441 113 A N 0.127 122.951 122.820 0.007 0.000 2.235 113 A HA 0.283 4.602 4.320 -0.000 0.000 0.208 113 A C 1.576 179.171 177.584 0.018 0.000 1.172 113 A CA 0.635 52.675 52.037 0.006 0.000 0.786 113 A CB -0.546 18.453 19.000 -0.002 0.000 0.804 113 A HN 0.501 nan 8.150 nan 0.000 0.479 114 G N -0.703 108.111 108.800 0.023 0.000 2.324 114 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.292 114 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.292 114 G C -0.218 174.694 174.900 0.020 0.000 1.079 114 G CA 0.178 45.293 45.100 0.025 0.000 1.026 114 G HN 0.863 nan 8.290 nan 0.000 0.506 115 V N 0.146 120.069 119.914 0.016 0.000 2.459 115 V HA 0.614 4.734 4.120 -0.000 0.000 0.295 115 V C 1.193 177.294 176.094 0.012 0.000 1.029 115 V CA 0.279 62.587 62.300 0.013 0.000 0.874 115 V CB 1.655 33.483 31.823 0.009 0.000 0.985 115 V HN 0.417 nan 8.190 nan 0.000 0.438 116 T N 1.285 115.846 114.554 0.012 0.000 3.033 116 T HA 0.130 4.480 4.350 -0.000 0.000 0.248 116 T C 0.108 174.814 174.700 0.009 0.000 1.040 116 T CA 0.554 62.661 62.100 0.011 0.000 1.133 116 T CB 0.147 69.022 68.868 0.012 0.000 0.895 116 T HN 0.711 nan 8.240 nan 0.000 0.465 117 D N 0.692 121.097 120.400 0.009 0.000 2.686 117 D HA 0.569 5.209 4.640 -0.000 0.000 0.249 117 D C -1.397 174.907 176.300 0.006 0.000 1.260 117 D CA -0.349 53.655 54.000 0.007 0.000 0.910 117 D CB 2.516 43.320 40.800 0.008 0.000 1.323 117 D HN 0.117 nan 8.370 nan 0.000 0.561 118 I N 1.645 122.217 120.570 0.003 0.000 2.710 118 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 118 I C -1.971 174.145 176.117 -0.002 0.000 1.318 118 I CA -0.385 60.916 61.300 0.000 0.000 1.045 118 I CB 1.879 39.878 38.000 -0.002 0.000 1.307 118 I HN 0.284 nan 8.210 nan 0.000 0.424 119 L N 7.034 128.254 121.223 -0.004 0.000 2.275 119 L HA 0.734 5.074 4.340 -0.000 0.000 0.288 119 L C -0.182 176.683 176.870 -0.009 0.000 1.046 119 L CA -0.238 54.599 54.840 -0.005 0.000 0.805 119 L CB 1.496 43.553 42.059 -0.004 0.000 1.193 119 L HN 0.768 nan 8.230 nan 0.000 0.426 120 T N -0.020 114.529 114.554 -0.007 0.000 2.900 120 T HA 0.678 5.028 4.350 -0.000 0.000 0.303 120 T C -0.870 173.826 174.700 -0.007 0.000 1.142 120 T CA -1.000 61.094 62.100 -0.009 0.000 1.007 120 T CB 2.614 71.477 68.868 -0.009 0.000 1.156 120 T HN 0.324 nan 8.240 nan 0.000 0.490 121 K N 0.655 121.051 120.400 -0.007 0.000 2.468 121 K HA 0.459 4.779 4.320 -0.000 0.000 0.252 121 K C -1.206 175.392 176.600 -0.003 0.000 0.932 121 K CA -0.433 55.851 56.287 -0.004 0.000 0.794 121 K CB 2.006 34.504 32.500 -0.004 0.000 1.241 121 K HN 0.739 nan 8.250 nan 0.000 0.428 122 E N 4.154 124.353 120.200 -0.002 0.000 2.115 122 E HA 0.314 4.664 4.350 -0.000 0.000 0.282 122 E C -0.657 175.943 176.600 0.000 0.000 0.987 122 E CA -0.531 55.869 56.400 0.000 0.000 0.797 122 E CB 1.068 30.768 29.700 -0.001 0.000 1.086 122 E HN 0.360 nan 8.360 nan 0.000 0.397 123 L N 2.550 123.775 121.223 0.003 0.000 2.362 123 L HA 0.612 4.952 4.340 -0.000 0.000 0.275 123 L C 0.631 177.502 176.870 0.002 0.000 0.998 123 L CA -0.450 54.391 54.840 0.001 0.000 0.820 123 L CB 1.625 43.685 42.059 0.001 0.000 1.270 123 L HN 0.874 nan 8.230 nan 0.000 0.415 124 G N 1.982 110.781 108.800 -0.002 0.000 2.464 124 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 124 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 124 G C -0.329 174.568 174.900 -0.006 0.000 1.186 124 G CA -0.122 44.975 45.100 -0.004 0.000 1.010 124 G HN 0.651 nan 8.290 nan 0.000 0.585 125 S N 0.652 116.347 115.700 -0.007 0.000 2.498 125 S HA 0.377 4.847 4.470 -0.000 0.000 0.281 125 S C 1.382 175.978 174.600 -0.007 0.000 1.265 125 S CA 0.200 58.393 58.200 -0.011 0.000 1.071 125 S CB 0.339 63.529 63.200 -0.016 0.000 0.894 125 S HN 0.572 nan 8.310 nan 0.000 0.491 126 R N 3.431 123.924 120.500 -0.010 0.000 2.356 126 R HA 0.099 4.439 4.340 -0.000 0.000 0.234 126 R C 0.487 176.776 176.300 -0.019 0.000 0.929 126 R CA -0.185 55.908 56.100 -0.011 0.000 1.084 126 R CB -0.957 29.337 30.300 -0.010 0.000 1.105 126 R HN 0.640 nan 8.270 nan 0.000 0.515 127 N N 2.726 121.412 118.700 -0.024 0.000 2.411 127 N HA -0.044 4.696 4.740 -0.000 0.000 0.265 127 N C -1.828 173.648 175.510 -0.057 0.000 1.266 127 N CA -0.955 52.071 53.050 -0.041 0.000 0.889 127 N CB 1.340 39.799 38.487 -0.048 0.000 1.069 127 N HN -0.087 nan 8.380 nan 0.000 0.476 128 P HA -0.210 nan 4.420 nan 0.000 0.203 128 P C 1.687 178.897 177.300 -0.150 0.000 1.087 128 P CA 1.363 64.414 63.100 -0.081 0.000 0.952 128 P CB 0.126 31.788 31.700 -0.064 0.000 0.758 129 I N -0.980 119.451 120.570 -0.231 0.000 2.203 129 I HA -0.420 3.750 4.170 -0.000 0.000 0.237 129 I C 2.023 177.855 176.117 -0.475 0.000 0.993 129 I CA 2.061 63.094 61.300 -0.445 0.000 1.277 129 I CB -0.866 36.820 38.000 -0.524 0.000 0.984 129 I HN 0.090 nan 8.210 nan 0.000 0.402 130 N N 0.313 118.889 118.700 -0.206 0.000 2.244 130 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 130 N C 1.834 177.386 175.510 0.070 0.000 1.016 130 N CA 1.144 54.230 53.050 0.060 0.000 0.866 130 N CB -0.134 38.461 38.487 0.181 0.000 0.980 130 N HN 0.323 nan 8.380 nan 0.000 0.430 131 I N 1.755 122.318 120.570 -0.011 0.000 2.226 131 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 131 I C 2.368 178.468 176.117 -0.027 0.000 1.100 131 I CA 0.577 61.879 61.300 0.003 0.000 1.374 131 I CB -1.260 36.731 38.000 -0.015 0.000 1.057 131 I HN -0.001 nan 8.210 nan 0.000 0.413 132 A N 0.512 123.278 122.820 -0.091 0.000 1.849 132 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 132 A C 2.337 179.900 177.584 -0.035 0.000 1.202 132 A CA 1.756 53.743 52.037 -0.084 0.000 0.629 132 A CB -1.501 17.409 19.000 -0.151 0.000 0.834 132 A HN 0.469 nan 8.150 nan 0.000 0.447 133 Y N -0.369 119.775 120.300 -0.261 0.000 2.241 133 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 133 Y C 2.942 178.569 175.900 -0.456 0.000 1.166 133 Y CA 0.298 58.087 58.100 -0.518 0.000 1.203 133 Y CB -0.268 37.521 38.460 -1.118 0.000 0.977 133 Y HN 0.447 nan 8.280 nan 0.000 0.529 134 A N 0.113 122.895 122.820 -0.063 0.000 1.877 134 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 134 A C 2.232 179.819 177.584 0.006 0.000 1.186 134 A CA 2.165 54.231 52.037 0.048 0.000 0.620 134 A CB -1.167 17.904 19.000 0.119 0.000 0.822 134 A HN 0.357 nan 8.150 nan 0.000 0.443 135 T N 0.360 114.910 114.554 -0.007 0.000 2.684 135 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 135 T C 1.999 176.684 174.700 -0.024 0.000 1.036 135 T CA 1.695 63.787 62.100 -0.012 0.000 1.148 135 T CB -0.313 68.547 68.868 -0.013 0.000 0.863 135 T HN 0.284 nan 8.240 nan 0.000 0.436 136 M N 1.188 120.767 119.600 -0.034 0.000 2.605 136 M HA -0.138 4.342 4.480 -0.000 0.000 0.269 136 M C 2.430 178.699 176.300 -0.051 0.000 1.064 136 M CA 1.758 57.029 55.300 -0.048 0.000 1.078 136 M CB -1.558 31.000 32.600 -0.071 0.000 1.234 136 M HN 0.185 nan 8.290 nan 0.000 0.483 137 E N 0.212 120.368 120.200 -0.074 0.000 2.236 137 E HA -0.213 4.137 4.350 -0.000 0.000 0.205 137 E C 1.705 178.296 176.600 -0.014 0.000 1.028 137 E CA 2.204 58.577 56.400 -0.045 0.000 0.827 137 E CB -0.340 29.343 29.700 -0.030 0.000 0.735 137 E HN 0.470 nan 8.360 nan 0.000 0.470 138 A N 0.270 123.082 122.820 -0.013 0.000 1.828 138 A HA -0.160 4.159 4.320 -0.000 0.000 0.215 138 A C 2.361 179.935 177.584 -0.017 0.000 1.203 138 A CA 1.760 53.789 52.037 -0.014 0.000 0.614 138 A CB -1.044 17.945 19.000 -0.019 0.000 0.844 138 A HN 0.324 nan 8.150 nan 0.000 0.445 139 L N -0.991 120.220 121.223 -0.019 0.000 1.978 139 L HA -0.275 4.065 4.340 -0.000 0.000 0.218 139 L C 2.771 179.643 176.870 0.004 0.000 1.075 139 L CA 2.133 56.967 54.840 -0.010 0.000 0.767 139 L CB -0.609 41.443 42.059 -0.013 0.000 0.890 139 L HN 0.484 nan 8.230 nan 0.000 0.434 140 R N 0.085 120.581 120.500 -0.006 0.000 2.204 140 R HA -0.239 4.101 4.340 -0.000 0.000 0.253 140 R C 1.979 178.288 176.300 0.015 0.000 1.172 140 R CA 1.649 57.747 56.100 -0.003 0.000 0.994 140 R CB -0.101 30.187 30.300 -0.020 0.000 0.874 140 R HN 0.516 nan 8.270 nan 0.000 0.462 141 Q N -0.161 119.652 119.800 0.023 0.000 2.360 141 Q HA 0.143 4.483 4.340 -0.000 0.000 0.202 141 Q C -0.223 175.835 176.000 0.097 0.000 0.915 141 Q CA -0.231 55.599 55.803 0.046 0.000 0.943 141 Q CB 0.426 29.186 28.738 0.037 0.000 1.064 141 Q HN 0.309 nan 8.270 nan 0.000 0.511 142 L N 1.677 122.962 121.223 0.104 0.000 2.426 142 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 142 L C 0.155 177.124 176.870 0.166 0.000 1.169 142 L CA 0.085 55.059 54.840 0.223 0.000 0.836 142 L CB 0.388 42.532 42.059 0.141 0.000 1.112 142 L HN -0.014 nan 8.230 nan 0.000 0.465 143 R N 0.675 121.267 120.500 0.154 0.000 2.651 143 R HA 0.461 4.801 4.340 -0.000 0.000 0.278 143 R C -0.692 175.542 176.300 -0.111 0.000 1.010 143 R CA -0.765 55.321 56.100 -0.023 0.000 0.896 143 R CB 1.931 32.193 30.300 -0.064 0.000 1.211 143 R HN 0.703 nan 8.270 nan 0.000 0.456 144 T N -2.242 112.275 114.554 -0.061 0.000 2.934 144 T HA 0.266 4.616 4.350 -0.000 0.000 0.283 144 T C 1.156 175.815 174.700 -0.070 0.000 1.005 144 T CA -0.891 61.175 62.100 -0.057 0.000 1.041 144 T CB 2.091 70.948 68.868 -0.018 0.000 1.042 144 T HN 0.542 nan 8.240 nan 0.000 0.505 145 K N 0.454 120.818 120.400 -0.060 0.000 2.160 145 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 145 K C 2.182 178.760 176.600 -0.036 0.000 1.047 145 K CA 1.400 57.656 56.287 -0.052 0.000 0.930 145 K CB -0.730 31.748 32.500 -0.035 0.000 0.720 145 K HN 0.733 nan 8.250 nan 0.000 0.450 146 A N 1.794 124.598 122.820 -0.027 0.000 1.828 146 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 146 A C 1.784 179.356 177.584 -0.020 0.000 1.203 146 A CA 1.901 53.927 52.037 -0.018 0.000 0.614 146 A CB -0.891 18.103 19.000 -0.011 0.000 0.844 146 A HN 0.382 nan 8.150 nan 0.000 0.445 147 D N -0.341 120.046 120.400 -0.021 0.000 2.220 147 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 147 D C 2.005 178.289 176.300 -0.026 0.000 1.001 147 D CA 1.692 55.680 54.000 -0.020 0.000 0.875 147 D CB -0.229 40.559 40.800 -0.021 0.000 0.921 147 D HN 0.236 nan 8.370 nan 0.000 0.454 148 V N 2.108 121.999 119.914 -0.038 0.000 2.238 148 V HA -0.237 3.883 4.120 -0.000 0.000 0.235 148 V C 2.467 178.546 176.094 -0.026 0.000 1.037 148 V CA 1.979 64.255 62.300 -0.039 0.000 0.991 148 V CB -0.845 30.945 31.823 -0.055 0.000 0.638 148 V HN 0.268 nan 8.190 nan 0.000 0.457 149 E N 1.514 121.700 120.200 -0.023 0.000 2.301 149 E HA -0.356 3.993 4.350 -0.000 0.000 0.202 149 E C 2.115 178.708 176.600 -0.012 0.000 1.017 149 E CA 1.820 58.211 56.400 -0.016 0.000 0.831 149 E CB -0.686 29.005 29.700 -0.014 0.000 0.742 149 E HN 0.604 nan 8.360 nan 0.000 0.491 150 R N 1.258 121.751 120.500 -0.012 0.000 2.341 150 R HA -0.069 4.271 4.340 -0.000 0.000 0.213 150 R C 1.529 177.824 176.300 -0.007 0.000 1.082 150 R CA 0.728 56.823 56.100 -0.009 0.000 1.017 150 R CB -0.011 30.284 30.300 -0.008 0.000 0.860 150 R HN 0.300 nan 8.270 nan 0.000 0.473 151 L N -0.580 120.637 121.223 -0.009 0.000 2.858 151 L HA 0.265 4.605 4.340 -0.000 0.000 0.251 151 L C 0.645 177.510 176.870 -0.007 0.000 1.149 151 L CA -0.071 54.765 54.840 -0.007 0.000 0.955 151 L CB 0.468 42.522 42.059 -0.008 0.000 1.289 151 L HN 0.036 nan 8.230 nan 0.000 0.542 152 R N -0.154 120.341 120.500 -0.008 0.000 2.816 152 R HA 0.208 4.548 4.340 -0.000 0.000 0.382 152 R C 0.572 176.869 176.300 -0.006 0.000 1.140 152 R CA -0.353 55.743 56.100 -0.007 0.000 1.050 152 R CB 0.704 31.000 30.300 -0.008 0.000 1.396 152 R HN 0.002 nan 8.270 nan 0.000 0.583 153 K N 0.815 121.212 120.400 -0.005 0.000 2.916 153 K HA 0.348 4.668 4.320 -0.000 0.000 0.183 153 K C 1.038 177.637 176.600 -0.003 0.000 1.138 153 K CA 0.413 56.698 56.287 -0.004 0.000 1.346 153 K CB -0.116 32.382 32.500 -0.003 0.000 1.866 153 K HN 0.320 nan 8.250 nan 0.000 0.503 154 G N 0.000 108.799 108.800 -0.002 0.000 5.446 154 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 154 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925