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 2hhh_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 0.000 176.295 176.300 -0.008 0.000 2.045 5 D CA 0.000 53.914 54.000 -0.143 0.000 0.868 5 D CB 0.000 40.624 40.800 -0.292 0.000 0.688 6 F N 1.628 121.580 119.950 0.004 0.000 2.411 6 F HA 0.379 4.906 4.527 0.000 0.000 0.350 6 F C 0.863 176.666 175.800 0.004 0.000 1.114 6 F CA -0.715 57.288 58.000 0.005 0.000 1.135 6 F CB 1.813 40.817 39.000 0.007 0.000 1.120 6 F HN 0.097 nan 8.300 nan 0.000 0.495 7 E N 3.639 123.965 120.200 0.211 0.000 2.227 7 E HA 0.086 4.436 4.350 0.000 0.000 0.282 7 E C -0.768 175.867 176.600 0.058 0.000 1.015 7 E CA -0.463 55.997 56.400 0.100 0.000 0.823 7 E CB 1.093 30.835 29.700 0.069 0.000 1.081 7 E HN 0.657 nan 8.360 nan 0.000 0.396 8 E N 5.404 125.629 120.200 0.042 0.000 2.969 8 E HA 0.136 4.486 4.350 0.000 0.000 0.213 8 E C -0.776 175.827 176.600 0.005 0.000 1.107 8 E CA -0.486 55.923 56.400 0.015 0.000 1.007 8 E CB 0.342 30.058 29.700 0.028 0.000 1.326 8 E HN 0.372 nan 8.360 nan 0.000 0.432 9 K N 1.870 122.270 120.400 -0.001 0.000 2.380 9 K HA 0.070 4.390 4.320 0.000 0.000 0.267 9 K C 0.153 176.750 176.600 -0.004 0.000 0.990 9 K CA 0.287 56.573 56.287 -0.002 0.000 0.946 9 K CB 0.722 33.220 32.500 -0.003 0.000 0.937 9 K HN 0.445 nan 8.250 nan 0.000 0.491 10 M N 5.307 124.905 119.600 -0.004 0.000 2.036 10 M HA 0.076 4.556 4.480 0.000 0.000 0.337 10 M C 0.354 176.652 176.300 -0.003 0.000 1.012 10 M CA -0.476 54.820 55.300 -0.006 0.000 0.962 10 M CB 0.717 33.308 32.600 -0.014 0.000 1.423 10 M HN 0.593 nan 8.290 nan 0.000 0.405 11 I N 4.751 125.323 120.570 0.003 0.000 2.208 11 I HA -0.125 4.045 4.170 0.000 0.000 0.245 11 I C 0.634 176.758 176.117 0.013 0.000 1.097 11 I CA 1.308 62.613 61.300 0.009 0.000 1.363 11 I CB -0.400 37.609 38.000 0.016 0.000 1.051 11 I HN 0.677 nan 8.210 nan 0.000 0.413 12 L N -0.265 120.965 121.223 0.012 0.000 2.948 12 L HA 0.375 4.715 4.340 0.000 0.000 0.248 12 L C -1.341 175.532 176.870 0.005 0.000 0.977 12 L CA -1.183 53.668 54.840 0.017 0.000 1.002 12 L CB 1.001 43.083 42.059 0.038 0.000 1.519 12 L HN 0.087 nan 8.230 nan 0.000 0.422 13 I N 0.646 121.223 120.570 0.012 0.000 2.534 13 I HA 0.799 4.969 4.170 0.000 0.000 0.288 13 I C -0.564 175.594 176.117 0.068 0.000 1.077 13 I CA -0.646 60.662 61.300 0.013 0.000 1.051 13 I CB 2.250 40.243 38.000 -0.012 0.000 1.234 13 I HN 0.986 nan 8.210 nan 0.000 0.425 14 R N 4.668 125.229 120.500 0.101 0.000 2.902 14 R HA 0.629 4.969 4.340 0.000 0.000 0.258 14 R C -0.095 176.319 176.300 0.189 0.000 1.071 14 R CA -1.023 55.157 56.100 0.133 0.000 1.024 14 R CB 1.814 32.185 30.300 0.117 0.000 1.184 14 R HN 0.581 nan 8.270 nan 0.000 0.492 15 R N 0.195 120.776 120.500 0.135 0.000 2.052 15 R HA -0.001 4.339 4.340 0.000 0.000 0.224 15 R C -0.254 175.989 176.300 -0.094 0.000 1.149 15 R CA 1.784 57.892 56.100 0.014 0.000 0.962 15 R CB -0.416 29.910 30.300 0.043 0.000 0.856 15 R HN 0.923 nan 8.270 nan 0.000 0.433 16 T N -0.405 114.159 114.554 0.016 0.000 0.557 16 T HA -0.170 4.180 4.350 0.000 0.000 0.772 16 T C -0.853 173.845 174.700 -0.004 0.000 0.992 16 T CA 0.396 62.506 62.100 0.016 0.000 4.067 16 T CB -0.360 68.524 68.868 0.027 0.000 2.297 16 T HN 0.507 nan 8.240 nan 0.000 0.397 17 A N 5.026 127.836 122.820 -0.017 0.000 2.350 17 A HA 0.947 5.267 4.320 0.000 0.000 0.318 17 A C 0.240 177.743 177.584 -0.135 0.000 1.132 17 A CA -0.251 51.709 52.037 -0.127 0.000 0.811 17 A CB 1.842 20.730 19.000 -0.187 0.000 1.313 17 A HN 1.047 nan 8.150 nan 0.000 0.454 18 R N -0.213 120.162 120.500 -0.208 0.000 3.378 18 R HA 0.804 5.144 4.340 0.000 0.000 0.224 18 R C -1.171 175.024 176.300 -0.175 0.000 1.689 18 R CA -0.625 55.386 56.100 -0.147 0.000 0.985 18 R CB 0.928 31.153 30.300 -0.125 0.000 1.957 18 R HN 0.642 nan 8.270 nan 0.000 0.541 19 M N 0.163 119.683 119.600 -0.134 0.000 2.721 19 M HA 0.421 4.901 4.480 0.000 0.000 0.271 19 M C -1.671 174.572 176.300 -0.095 0.000 1.259 19 M CA -0.549 54.678 55.300 -0.123 0.000 0.835 19 M CB 2.259 34.807 32.600 -0.087 0.000 1.689 19 M HN 0.544 nan 8.290 nan 0.000 0.470 20 Q N 0.157 119.909 119.800 -0.081 0.000 2.686 20 Q HA 0.574 4.914 4.340 0.000 0.000 0.266 20 Q C -1.328 174.643 176.000 -0.048 0.000 0.965 20 Q CA -0.490 55.279 55.803 -0.057 0.000 0.894 20 Q CB 1.881 30.585 28.738 -0.058 0.000 1.583 20 Q HN 0.940 nan 8.270 nan 0.000 0.405 21 A N 0.118 122.918 122.820 -0.033 0.000 2.520 21 A HA 0.495 4.815 4.320 0.000 0.000 0.235 21 A C 1.211 178.780 177.584 -0.026 0.000 1.065 21 A CA 1.632 53.653 52.037 -0.026 0.000 0.764 21 A CB -0.369 18.621 19.000 -0.018 0.000 1.002 21 A HN 1.539 nan 8.150 nan 0.000 0.502 22 G N 0.187 108.974 108.800 -0.022 0.000 2.232 22 G HA2 0.376 4.336 3.960 0.000 0.000 0.226 22 G HA3 0.376 4.336 3.960 0.000 0.000 0.226 22 G C 1.448 176.334 174.900 -0.023 0.000 0.996 22 G CA 0.607 45.697 45.100 -0.017 0.000 0.626 22 G HN 3.152 nan 8.290 nan 0.000 0.509 23 G N -0.995 107.779 108.800 -0.043 0.000 2.392 23 G HA2 0.428 4.388 3.960 0.000 0.000 0.677 23 G HA3 0.428 4.388 3.960 0.000 0.000 0.677 23 G C -0.249 174.573 174.900 -0.130 0.000 1.334 23 G CA 0.010 45.073 45.100 -0.062 0.000 0.961 23 G HN 0.980 nan 8.290 nan 0.000 0.616 24 R N -0.097 120.285 120.500 -0.197 0.000 2.756 24 R HA 0.455 4.795 4.340 0.000 0.000 0.264 24 R C 0.272 176.228 176.300 -0.575 0.000 1.026 24 R CA 0.208 56.060 56.100 -0.414 0.000 1.121 24 R CB 0.397 30.372 30.300 -0.541 0.000 0.999 24 R HN 0.548 nan 8.270 nan 0.000 0.449 25 R N 1.643 121.729 120.500 -0.689 0.000 2.564 25 R HA 0.325 4.665 4.340 0.000 0.000 0.284 25 R C -1.108 174.826 176.300 -0.610 0.000 1.031 25 R CA -0.594 55.197 56.100 -0.514 0.000 0.904 25 R CB 1.340 31.526 30.300 -0.191 0.000 1.199 25 R HN 0.354 nan 8.270 nan 0.000 0.443 26 F N 0.659 120.536 119.950 -0.123 0.000 2.518 26 F HA 0.672 5.199 4.527 0.000 0.000 0.338 26 F C 0.844 176.456 175.800 -0.313 0.000 1.065 26 F CA -1.026 56.826 58.000 -0.245 0.000 1.012 26 F CB 0.811 39.591 39.000 -0.367 0.000 1.297 26 F HN 0.209 nan 8.300 nan 0.000 0.489 27 R N -0.821 119.527 120.500 -0.253 0.000 3.041 27 R HA 0.764 5.104 4.340 0.000 0.000 0.254 27 R C -2.015 173.875 176.300 -0.683 0.000 1.244 27 R CA -1.020 54.917 56.100 -0.271 0.000 1.023 27 R CB 1.959 32.224 30.300 -0.059 0.000 1.332 27 R HN 0.559 nan 8.270 nan 0.000 0.463 28 F N -1.139 118.842 119.950 0.052 0.000 2.628 28 F HA 0.524 5.051 4.527 0.000 0.000 0.309 28 F C 0.106 175.881 175.800 -0.041 0.000 1.108 28 F CA -0.703 57.304 58.000 0.010 0.000 0.971 28 F CB 2.557 41.548 39.000 -0.015 0.000 1.279 28 F HN 0.558 nan 8.300 nan 0.000 0.441 29 G N 0.676 109.542 108.800 0.110 0.000 2.481 29 G HA2 0.807 4.767 3.960 0.000 0.000 0.315 29 G HA3 0.807 4.767 3.960 0.000 0.000 0.315 29 G C -1.918 172.840 174.900 -0.236 0.000 1.231 29 G CA -0.992 44.007 45.100 -0.168 0.000 0.968 29 G HN 0.921 nan 8.290 nan 0.000 0.482 30 A N 1.384 123.913 122.820 -0.485 0.000 2.456 30 A HA 0.657 4.977 4.320 0.000 0.000 0.288 30 A C -0.933 176.474 177.584 -0.295 0.000 1.042 30 A CA -0.455 51.415 52.037 -0.279 0.000 0.738 30 A CB 1.086 19.997 19.000 -0.150 0.000 1.266 30 A HN 0.677 nan 8.150 nan 0.000 0.407 31 L N 2.223 123.384 121.223 -0.103 0.000 2.334 31 L HA 0.728 5.068 4.340 0.000 0.000 0.277 31 L C -0.847 176.036 176.870 0.021 0.000 1.075 31 L CA -0.732 54.133 54.840 0.042 0.000 0.804 31 L CB 1.777 43.908 42.059 0.120 0.000 1.174 31 L HN 0.485 nan 8.230 nan 0.000 0.438 32 V N 3.879 123.822 119.914 0.048 0.000 2.612 32 V HA 0.290 4.410 4.120 0.000 0.000 0.301 32 V C -0.129 175.978 176.094 0.021 0.000 1.059 32 V CA -0.667 61.647 62.300 0.023 0.000 0.886 32 V CB 2.119 33.952 31.823 0.016 0.000 1.007 32 V HN 0.422 nan 8.190 nan 0.000 0.426 33 V N 4.917 124.832 119.914 0.001 0.000 2.953 33 V HA 0.673 4.793 4.120 0.000 0.000 0.304 33 V C -0.065 175.998 176.094 -0.052 0.000 1.073 33 V CA -0.452 61.836 62.300 -0.019 0.000 1.064 33 V CB 1.785 33.597 31.823 -0.019 0.000 1.047 33 V HN 0.584 nan 8.190 nan 0.000 0.478 34 V N 1.048 120.899 119.914 -0.105 0.000 2.851 34 V HA 0.918 5.038 4.120 0.000 0.000 0.307 34 V C 0.252 176.187 176.094 -0.266 0.000 1.129 34 V CA 0.433 62.616 62.300 -0.194 0.000 0.932 34 V CB 1.744 33.388 31.823 -0.300 0.000 1.024 34 V HN 1.233 nan 8.190 nan 0.000 0.426 35 G N 2.548 111.211 108.800 -0.229 0.000 2.650 35 G HA2 0.645 4.605 3.960 0.000 0.000 0.310 35 G HA3 0.645 4.605 3.960 0.000 0.000 0.310 35 G C -1.342 173.613 174.900 0.092 0.000 1.270 35 G CA 0.314 45.327 45.100 -0.145 0.000 0.810 35 G HN 0.719 nan 8.290 nan 0.000 0.493 36 D N -2.218 118.264 120.400 0.137 0.000 2.704 36 D HA 0.100 4.740 4.640 0.000 0.000 0.291 36 D C 0.812 177.172 176.300 0.100 0.000 1.610 36 D CA -0.492 53.628 54.000 0.200 0.000 0.807 36 D CB -0.206 40.779 40.800 0.308 0.000 1.233 36 D HN 0.517 nan 8.370 nan 0.000 0.445 37 R N -0.618 119.919 120.500 0.062 0.000 3.952 37 R HA -0.307 4.033 4.340 0.000 0.000 0.310 37 R C 1.223 177.545 176.300 0.036 0.000 1.248 37 R CA 1.810 57.933 56.100 0.037 0.000 0.912 37 R CB -1.631 28.688 30.300 0.032 0.000 1.290 37 R HN 0.301 nan 8.270 nan 0.000 0.549 38 Q N -1.378 118.452 119.800 0.051 0.000 2.287 38 Q HA 0.196 4.536 4.340 0.000 0.000 0.201 38 Q C 1.165 177.186 176.000 0.034 0.000 0.946 38 Q CA 1.459 57.287 55.803 0.042 0.000 0.868 38 Q CB 1.012 29.783 28.738 0.055 0.000 0.967 38 Q HN 0.426 nan 8.270 nan 0.000 0.516 39 G N -0.204 108.621 108.800 0.041 0.000 3.442 39 G HA2 0.031 3.991 3.960 0.000 0.000 0.224 39 G HA3 0.031 3.991 3.960 0.000 0.000 0.224 39 G C -0.875 174.039 174.900 0.024 0.000 0.988 39 G CA -0.734 44.380 45.100 0.024 0.000 1.133 39 G HN 0.028 nan 8.290 nan 0.000 0.659 40 R N -0.502 120.017 120.500 0.031 0.000 2.686 40 R HA 0.775 5.115 4.340 0.000 0.000 0.283 40 R C -1.357 174.913 176.300 -0.051 0.000 0.978 40 R CA -0.887 55.220 56.100 0.011 0.000 0.897 40 R CB 3.119 33.465 30.300 0.076 0.000 1.192 40 R HN 0.084 nan 8.270 nan 0.000 0.457 41 V N 1.262 121.126 119.914 -0.083 0.000 2.610 41 V HA 0.447 4.567 4.120 0.000 0.000 0.298 41 V C -0.254 175.767 176.094 -0.122 0.000 1.067 41 V CA -0.891 61.340 62.300 -0.114 0.000 0.894 41 V CB 2.072 33.855 31.823 -0.066 0.000 1.015 41 V HN 0.968 nan 8.190 nan 0.000 0.432 42 G N 4.200 112.892 108.800 -0.181 0.000 2.335 42 G HA2 0.667 4.627 3.960 0.000 0.000 0.316 42 G HA3 0.667 4.627 3.960 0.000 0.000 0.316 42 G C -1.054 173.804 174.900 -0.070 0.000 1.129 42 G CA -0.426 44.594 45.100 -0.133 0.000 0.899 42 G HN 0.671 nan 8.290 nan 0.000 0.448 43 L N 2.740 123.956 121.223 -0.011 0.000 2.329 43 L HA 0.908 5.248 4.340 0.000 0.000 0.279 43 L C 0.169 177.102 176.870 0.105 0.000 1.014 43 L CA -0.650 54.217 54.840 0.045 0.000 0.814 43 L CB 1.953 44.052 42.059 0.067 0.000 1.257 43 L HN 0.630 nan 8.230 nan 0.000 0.424 44 G N 2.926 111.816 108.800 0.150 0.000 2.706 44 G HA2 0.456 4.416 3.960 0.000 0.000 0.297 44 G HA3 0.456 4.416 3.960 0.000 0.000 0.297 44 G C -2.254 172.829 174.900 0.306 0.000 1.403 44 G CA -0.406 44.837 45.100 0.240 0.000 0.954 44 G HN 0.420 nan 8.290 nan 0.000 0.500 45 F N 2.314 122.392 119.950 0.214 0.000 2.347 45 F HA 0.652 5.179 4.527 0.000 0.000 0.366 45 F C 0.517 176.478 175.800 0.268 0.000 1.107 45 F CA -0.789 57.322 58.000 0.185 0.000 1.058 45 F CB 1.604 40.705 39.000 0.168 0.000 1.236 45 F HN 0.582 nan 8.300 nan 0.000 0.456 46 G N 5.560 114.249 108.800 -0.184 0.000 2.335 46 G HA2 0.519 4.479 3.960 0.000 0.000 0.316 46 G HA3 0.519 4.479 3.960 0.000 0.000 0.316 46 G C -1.334 173.461 174.900 -0.176 0.000 1.129 46 G CA -0.725 44.346 45.100 -0.049 0.000 0.899 46 G HN 0.582 nan 8.290 nan 0.000 0.448 47 K N 0.895 121.313 120.400 0.030 0.000 2.426 47 K HA 0.758 5.078 4.320 0.000 0.000 0.254 47 K C -0.523 176.132 176.600 0.091 0.000 0.936 47 K CA -0.543 55.774 56.287 0.050 0.000 0.801 47 K CB 2.531 35.117 32.500 0.142 0.000 1.139 47 K HN 0.713 nan 8.250 nan 0.000 0.424 48 A N 2.379 125.260 122.820 0.101 0.000 2.566 48 A HA 0.486 4.806 4.320 0.000 0.000 0.290 48 A C -2.482 175.212 177.584 0.183 0.000 1.071 48 A CA -1.005 51.096 52.037 0.106 0.000 0.658 48 A CB 0.920 19.957 19.000 0.062 0.000 1.285 48 A HN 0.496 nan 8.150 nan 0.000 0.427 49 P HA -0.005 nan 4.420 nan 0.000 0.226 49 P C 0.003 177.546 177.300 0.405 0.000 1.153 49 P CA 1.183 64.431 63.100 0.246 0.000 0.777 49 P CB 0.331 32.118 31.700 0.145 0.000 0.794 50 E N -0.944 119.388 120.200 0.220 0.000 2.246 50 E HA 0.188 4.538 4.350 0.000 0.000 0.266 50 E C 0.914 177.422 176.600 -0.153 0.000 0.880 50 E CA -0.691 55.710 56.400 0.001 0.000 0.762 50 E CB 2.534 32.219 29.700 -0.026 0.000 1.180 50 E HN -0.337 nan 8.360 nan 0.000 0.416 51 V N 3.830 123.439 119.914 -0.507 0.000 2.277 51 V HA -0.267 3.853 4.120 0.000 0.000 0.253 51 V C -1.090 174.887 176.094 -0.195 0.000 1.067 51 V CA 2.196 64.256 62.300 -0.400 0.000 1.047 51 V CB -1.329 30.167 31.823 -0.545 0.000 0.649 51 V HN 0.615 nan 8.190 nan 0.000 0.447 52 P HA -0.127 nan 4.420 nan 0.000 0.212 52 P C 2.073 179.322 177.300 -0.086 0.000 1.180 52 P CA 1.363 64.397 63.100 -0.109 0.000 0.906 52 P CB -0.129 31.513 31.700 -0.096 0.000 0.782 53 L N -0.886 120.291 121.223 -0.076 0.000 2.011 53 L HA -0.345 3.995 4.340 0.000 0.000 0.225 53 L C 2.405 179.242 176.870 -0.055 0.000 1.084 53 L CA 2.326 57.131 54.840 -0.058 0.000 0.791 53 L CB -1.623 40.415 42.059 -0.034 0.000 0.898 53 L HN 0.007 nan 8.230 nan 0.000 0.440 54 A N 0.159 122.956 122.820 -0.040 0.000 1.859 54 A HA -0.273 4.047 4.320 0.000 0.000 0.218 54 A C 2.214 179.762 177.584 -0.060 0.000 1.242 54 A CA 2.962 54.979 52.037 -0.033 0.000 0.661 54 A CB -1.269 17.720 19.000 -0.019 0.000 0.842 54 A HN 0.268 nan 8.150 nan 0.000 0.455 55 V N -0.461 119.412 119.914 -0.068 0.000 2.370 55 V HA -0.368 3.752 4.120 0.000 0.000 0.252 55 V C 2.630 178.696 176.094 -0.046 0.000 1.068 55 V CA 2.565 64.831 62.300 -0.058 0.000 1.061 55 V CB -1.189 30.599 31.823 -0.058 0.000 0.656 55 V HN 0.609 nan 8.190 nan 0.000 0.455 56 Q N 0.438 120.204 119.800 -0.057 0.000 1.927 56 Q HA -0.203 4.137 4.340 0.000 0.000 0.210 56 Q C 2.314 178.273 176.000 -0.068 0.000 1.001 56 Q CA 2.158 57.926 55.803 -0.058 0.000 0.862 56 Q CB -0.574 28.116 28.738 -0.080 0.000 0.934 56 Q HN 0.583 nan 8.270 nan 0.000 0.420 57 K N -0.505 119.821 120.400 -0.124 0.000 2.049 57 K HA -0.316 4.004 4.320 0.000 0.000 0.219 57 K C 1.913 178.422 176.600 -0.152 0.000 1.056 57 K CA 1.715 57.867 56.287 -0.225 0.000 0.946 57 K CB -0.508 31.870 32.500 -0.203 0.000 0.723 57 K HN 0.282 nan 8.250 nan 0.000 0.453 58 A N 0.411 123.207 122.820 -0.040 0.000 1.894 58 A HA -0.252 4.068 4.320 0.000 0.000 0.220 58 A C 2.365 179.991 177.584 0.070 0.000 1.237 58 A CA 2.588 54.656 52.037 0.051 0.000 0.660 58 A CB -1.656 17.341 19.000 -0.005 0.000 0.835 58 A HN 0.619 nan 8.150 nan 0.000 0.461 59 G N -2.607 106.212 108.800 0.033 0.000 2.422 59 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 59 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 59 G C 1.479 176.428 174.900 0.081 0.000 1.140 59 G CA 1.288 46.416 45.100 0.046 0.000 0.775 59 G HN 0.639 nan 8.290 nan 0.000 0.545 60 Y N 0.693 120.933 120.300 -0.100 0.000 2.089 60 Y HA -0.163 4.387 4.550 0.000 0.000 0.282 60 Y C 2.610 178.500 175.900 -0.017 0.000 1.139 60 Y CA 1.344 59.376 58.100 -0.113 0.000 1.123 60 Y CB -0.526 37.772 38.460 -0.270 0.000 0.980 60 Y HN 0.217 nan 8.280 nan 0.000 0.493 61 Y N 0.155 120.502 120.300 0.078 0.000 2.081 61 Y HA -0.236 4.314 4.550 0.000 0.000 0.280 61 Y C 2.811 178.671 175.900 -0.067 0.000 1.163 61 Y CA 1.204 59.280 58.100 -0.041 0.000 1.135 61 Y CB -1.558 36.954 38.460 0.085 0.000 0.970 61 Y HN 0.260 nan 8.280 nan 0.000 0.498 62 A N -0.244 122.662 122.820 0.143 0.000 2.019 62 A HA -0.215 4.105 4.320 0.000 0.000 0.219 62 A C 2.316 179.866 177.584 -0.057 0.000 1.164 62 A CA 1.640 53.699 52.037 0.037 0.000 0.644 62 A CB -0.720 18.294 19.000 0.023 0.000 0.805 62 A HN 0.406 nan 8.150 nan 0.000 0.449 63 R N -0.150 120.314 120.500 -0.060 0.000 2.120 63 R HA -0.076 4.264 4.340 0.000 0.000 0.234 63 R C 0.633 176.890 176.300 -0.073 0.000 1.123 63 R CA 1.035 57.084 56.100 -0.086 0.000 0.975 63 R CB -0.051 30.246 30.300 -0.004 0.000 0.866 63 R HN 0.581 nan 8.270 nan 0.000 0.446 64 R N 0.167 120.616 120.500 -0.085 0.000 2.596 64 R HA 0.172 4.512 4.340 0.000 0.000 0.267 64 R C -0.301 175.968 176.300 -0.052 0.000 1.026 64 R CA -0.446 55.610 56.100 -0.075 0.000 1.087 64 R CB 0.518 30.744 30.300 -0.122 0.000 1.132 64 R HN 0.101 nan 8.270 nan 0.000 0.531 65 N N 0.670 119.343 118.700 -0.044 0.000 2.725 65 N HA -0.137 4.603 4.740 0.000 0.000 0.256 65 N C -1.092 174.387 175.510 -0.051 0.000 1.087 65 N CA 0.601 53.625 53.050 -0.044 0.000 0.690 65 N CB -0.295 38.167 38.487 -0.042 0.000 0.891 65 N HN 0.560 nan 8.380 nan 0.000 0.553 66 M N -0.078 119.492 119.600 -0.050 0.000 2.513 66 M HA 0.662 5.142 4.480 0.000 0.000 0.291 66 M C 0.353 176.628 176.300 -0.042 0.000 1.190 66 M CA -0.937 54.326 55.300 -0.062 0.000 0.960 66 M CB 1.359 33.928 32.600 -0.052 0.000 1.517 66 M HN 0.032 nan 8.290 nan 0.000 0.499 67 V N 0.403 120.294 119.914 -0.039 0.000 2.888 67 V HA 0.297 4.418 4.120 0.000 0.000 0.309 67 V C -0.927 175.158 176.094 -0.016 0.000 1.114 67 V CA -0.782 61.502 62.300 -0.027 0.000 0.940 67 V CB 2.421 34.224 31.823 -0.033 0.000 1.021 67 V HN 0.725 nan 8.190 nan 0.000 0.426 68 E N 2.207 122.403 120.200 -0.008 0.000 2.130 68 E HA 0.489 4.839 4.350 0.000 0.000 0.284 68 E C -0.784 175.812 176.600 -0.007 0.000 1.018 68 E CA 0.011 56.411 56.400 -0.000 0.000 0.817 68 E CB 1.438 31.141 29.700 0.005 0.000 1.078 68 E HN 0.431 nan 8.360 nan 0.000 0.396 69 V N 6.634 126.543 119.914 -0.009 0.000 2.439 69 V HA 0.252 4.372 4.120 0.000 0.000 0.282 69 V C -1.757 174.328 176.094 -0.016 0.000 1.039 69 V CA -1.532 60.757 62.300 -0.019 0.000 0.913 69 V CB 1.655 33.465 31.823 -0.023 0.000 0.983 69 V HN 0.655 nan 8.190 nan 0.000 0.460 70 P HA 0.141 nan 4.420 nan 0.000 0.258 70 P C 0.305 177.591 177.300 -0.024 0.000 1.319 70 P CA -0.085 63.003 63.100 -0.021 0.000 0.785 70 P CB -0.171 31.513 31.700 -0.026 0.000 1.252 71 L N 0.326 121.534 121.223 -0.024 0.000 3.505 71 L HA -0.227 4.113 4.340 0.000 0.000 0.392 71 L C 0.567 177.427 176.870 -0.016 0.000 1.042 71 L CA 1.015 55.842 54.840 -0.020 0.000 0.788 71 L CB -0.526 41.527 42.059 -0.010 0.000 1.235 71 L HN 0.226 nan 8.230 nan 0.000 0.694 72 Q N 4.896 124.684 119.800 -0.020 0.000 2.571 72 Q HA 0.185 4.525 4.340 0.000 0.000 0.243 72 Q C 0.344 176.339 176.000 -0.009 0.000 1.055 72 Q CA -0.297 55.499 55.803 -0.012 0.000 0.815 72 Q CB 0.778 29.508 28.738 -0.012 0.000 1.151 72 Q HN 0.658 nan 8.270 nan 0.000 0.519 73 N N 1.505 120.202 118.700 -0.005 0.000 2.815 73 N HA -0.240 4.500 4.740 0.000 0.000 0.249 73 N C 0.522 176.029 175.510 -0.005 0.000 1.114 73 N CA 0.228 53.276 53.050 -0.003 0.000 0.717 73 N CB -0.597 37.889 38.487 -0.002 0.000 1.074 73 N HN 0.961 nan 8.380 nan 0.000 0.555 74 G N -1.957 106.839 108.800 -0.006 0.000 2.175 74 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 74 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 74 G C 0.161 175.053 174.900 -0.012 0.000 0.982 74 G CA 0.858 45.954 45.100 -0.007 0.000 0.641 74 G HN 0.582 nan 8.290 nan 0.000 0.527 75 T N -0.327 114.217 114.554 -0.017 0.000 2.883 75 T HA 0.711 5.061 4.350 0.000 0.000 0.284 75 T C 0.016 174.691 174.700 -0.042 0.000 1.041 75 T CA -0.543 61.543 62.100 -0.025 0.000 1.007 75 T CB 1.254 70.110 68.868 -0.020 0.000 1.220 75 T HN 0.294 nan 8.240 nan 0.000 0.552 76 I N 3.377 123.913 120.570 -0.058 0.000 2.396 76 I HA 0.289 4.459 4.170 0.000 0.000 0.292 76 I C -1.084 174.960 176.117 -0.122 0.000 0.999 76 I CA -2.354 58.883 61.300 -0.105 0.000 1.310 76 I CB 2.292 40.223 38.000 -0.115 0.000 1.404 76 I HN 0.556 nan 8.210 nan 0.000 0.496 77 P HA -0.134 nan 4.420 nan 0.000 0.222 77 P C -0.611 176.647 177.300 -0.069 0.000 1.147 77 P CA 1.457 64.488 63.100 -0.115 0.000 0.790 77 P CB -0.088 31.559 31.700 -0.089 0.000 0.780 78 H N -4.085 114.986 119.070 0.002 0.000 3.120 78 H HA 0.446 5.002 4.556 0.000 0.000 0.314 78 H C -0.808 174.522 175.328 0.003 0.000 1.151 78 H CA -1.182 54.868 56.048 0.003 0.000 1.404 78 H CB -0.471 29.292 29.762 0.002 0.000 2.031 78 H HN -0.292 nan 8.280 nan 0.000 0.513 79 E N 1.651 121.945 120.200 0.157 0.000 2.492 79 E HA 0.375 4.725 4.350 0.000 0.000 0.266 79 E C -0.110 176.603 176.600 0.189 0.000 1.187 79 E CA 0.801 57.270 56.400 0.114 0.000 1.036 79 E CB 0.215 29.962 29.700 0.078 0.000 0.994 79 E HN 0.670 nan 8.360 nan 0.000 0.468 80 I N -3.369 117.264 120.570 0.106 0.000 2.739 80 I HA 0.320 4.490 4.170 0.000 0.000 0.288 80 I C -1.106 175.046 176.117 0.059 0.000 1.582 80 I CA -0.710 60.650 61.300 0.100 0.000 1.035 80 I CB 1.703 39.777 38.000 0.124 0.000 1.432 80 I HN 0.334 nan 8.210 nan 0.000 0.444 81 E N 3.668 123.898 120.200 0.051 0.000 2.207 81 E HA 0.899 5.249 4.350 0.000 0.000 0.270 81 E C -1.338 175.291 176.600 0.047 0.000 0.927 81 E CA -1.287 55.139 56.400 0.043 0.000 0.799 81 E CB 3.082 32.804 29.700 0.036 0.000 1.172 81 E HN 0.479 nan 8.360 nan 0.000 0.404 82 V N 2.457 122.402 119.914 0.052 0.000 2.653 82 V HA 0.149 4.269 4.120 0.000 0.000 0.298 82 V C -0.692 175.455 176.094 0.087 0.000 1.097 82 V CA -0.790 61.547 62.300 0.062 0.000 0.908 82 V CB 1.766 33.619 31.823 0.051 0.000 1.024 82 V HN 0.643 nan 8.190 nan 0.000 0.435 83 E N 3.359 123.617 120.200 0.098 0.000 2.280 83 E HA 0.716 5.066 4.350 0.000 0.000 0.264 83 E C -1.406 175.332 176.600 0.230 0.000 1.064 83 E CA -0.577 55.896 56.400 0.122 0.000 0.900 83 E CB 2.173 31.916 29.700 0.071 0.000 1.123 83 E HN 0.465 nan 8.360 nan 0.000 0.418 84 F N 0.342 120.304 119.950 0.020 0.000 2.749 84 F HA 0.379 4.906 4.527 0.000 0.000 0.339 84 F C 0.213 176.029 175.800 0.027 0.000 1.211 84 F CA 0.532 58.548 58.000 0.026 0.000 1.099 84 F CB 0.805 39.836 39.000 0.051 0.000 1.359 84 F HN 0.658 nan 8.300 nan 0.000 0.549 85 G N 3.556 112.068 108.800 -0.480 0.000 2.566 85 G HA2 -0.063 3.897 3.960 0.000 0.000 0.280 85 G HA3 -0.063 3.897 3.960 0.000 0.000 0.280 85 G C 0.656 175.490 174.900 -0.110 0.000 1.225 85 G CA 0.221 45.127 45.100 -0.323 0.000 0.966 85 G HN 1.802 nan 8.290 nan 0.000 0.560 86 A N -0.449 122.337 122.820 -0.056 0.000 2.308 86 A HA 0.638 4.958 4.320 0.000 0.000 0.217 86 A C 1.243 178.838 177.584 0.018 0.000 1.216 86 A CA 1.511 53.538 52.037 -0.018 0.000 0.864 86 A CB -0.092 18.897 19.000 -0.019 0.000 0.902 86 A HN 1.425 nan 8.150 nan 0.000 0.499 87 S N 0.342 116.074 115.700 0.052 0.000 2.554 87 S HA 0.507 4.977 4.470 0.000 0.000 0.278 87 S C -0.187 174.472 174.600 0.098 0.000 1.242 87 S CA -0.473 57.776 58.200 0.082 0.000 1.051 87 S CB 1.523 64.796 63.200 0.122 0.000 0.986 87 S HN 0.475 nan 8.310 nan 0.000 0.502 88 K N 1.733 122.176 120.400 0.072 0.000 2.435 88 K HA 0.637 4.957 4.320 0.000 0.000 0.251 88 K C -1.685 174.949 176.600 0.056 0.000 0.954 88 K CA -0.743 55.584 56.287 0.066 0.000 0.820 88 K CB 1.290 33.817 32.500 0.045 0.000 1.292 88 K HN 0.502 nan 8.250 nan 0.000 0.436 89 I N 3.793 124.394 120.570 0.051 0.000 2.607 89 I HA 0.327 4.497 4.170 0.000 0.000 0.290 89 I C -1.673 174.463 176.117 0.031 0.000 1.129 89 I CA -0.709 60.613 61.300 0.037 0.000 1.042 89 I CB 1.934 39.954 38.000 0.035 0.000 1.242 89 I HN 0.359 nan 8.210 nan 0.000 0.421 90 V N 7.881 127.810 119.914 0.025 0.000 2.398 90 V HA 0.503 4.623 4.120 0.000 0.000 0.286 90 V C 0.176 176.280 176.094 0.017 0.000 1.026 90 V CA -0.579 61.735 62.300 0.023 0.000 0.868 90 V CB 1.659 33.495 31.823 0.021 0.000 0.982 90 V HN 0.534 nan 8.190 nan 0.000 0.443 91 L N 4.296 125.530 121.223 0.017 0.000 2.334 91 L HA 0.741 5.081 4.340 0.000 0.000 0.272 91 L C -0.246 176.629 176.870 0.009 0.000 1.020 91 L CA -0.675 54.169 54.840 0.006 0.000 0.812 91 L CB 1.955 44.012 42.059 -0.004 0.000 1.264 91 L HN 0.607 nan 8.230 nan 0.000 0.439 92 K N 3.402 123.803 120.400 0.001 0.000 2.587 92 K HA 0.315 4.635 4.320 0.000 0.000 0.256 92 K C -2.744 173.854 176.600 -0.004 0.000 0.974 92 K CA -1.299 54.992 56.287 0.006 0.000 0.855 92 K CB 2.236 34.743 32.500 0.012 0.000 1.292 92 K HN 0.158 nan 8.250 nan 0.000 0.444 93 P HA 0.033 nan 4.420 nan 0.000 0.264 93 P C -1.176 176.122 177.300 -0.003 0.000 1.183 93 P CA 0.003 63.095 63.100 -0.012 0.000 0.763 93 P CB 1.142 32.837 31.700 -0.010 0.000 0.807 94 A N 2.625 125.442 122.820 -0.006 0.000 2.455 94 A HA 0.666 4.986 4.320 0.000 0.000 0.300 94 A C -0.295 177.287 177.584 -0.002 0.000 1.040 94 A CA -0.717 51.318 52.037 -0.002 0.000 0.697 94 A CB 1.535 20.534 19.000 -0.002 0.000 1.265 94 A HN 0.599 nan 8.150 nan 0.000 0.407 95 A N 2.904 125.724 122.820 0.000 0.000 2.386 95 A HA 0.656 4.976 4.320 0.000 0.000 0.248 95 A C -2.239 175.345 177.584 -0.000 0.000 1.082 95 A CA -1.091 50.947 52.037 0.000 0.000 0.789 95 A CB -0.765 18.236 19.000 0.002 0.000 1.025 95 A HN 0.607 nan 8.150 nan 0.000 0.490 96 P HA -0.033 nan 4.420 nan 0.000 0.271 96 P C 1.069 178.369 177.300 0.000 0.000 1.179 96 P CA 2.321 65.421 63.100 -0.000 0.000 0.766 96 P CB 0.217 31.918 31.700 0.000 0.000 0.789 97 G N 1.040 109.840 108.800 0.000 0.000 2.233 97 G HA2 -0.325 3.635 3.960 0.000 0.000 0.270 97 G HA3 -0.325 3.635 3.960 0.000 0.000 0.270 97 G C 0.945 175.845 174.900 0.001 0.000 1.011 97 G CA 0.905 46.006 45.100 0.001 0.000 0.762 97 G HN 0.548 nan 8.290 nan 0.000 0.511 98 T N -0.269 114.285 114.554 0.000 0.000 3.044 98 T HA 0.448 4.798 4.350 0.000 0.000 0.255 98 T C 1.707 176.407 174.700 0.000 0.000 1.073 98 T CA 1.595 63.695 62.100 0.000 0.000 1.125 98 T CB -0.064 68.804 68.868 -0.000 0.000 0.908 98 T HN 2.120 nan 8.240 nan 0.000 0.480 99 G N 0.914 109.714 108.800 -0.000 0.000 2.829 99 G HA2 -0.186 3.774 3.960 0.000 0.000 0.628 99 G HA3 -0.186 3.774 3.960 0.000 0.000 0.628 99 G C -0.413 174.486 174.900 -0.001 0.000 1.412 99 G CA -0.694 44.405 45.100 -0.001 0.000 0.864 99 G HN 0.324 nan 8.290 nan 0.000 0.544 100 V N 1.480 121.393 119.914 -0.001 0.000 2.370 100 V HA 0.283 4.403 4.120 0.000 0.000 0.257 100 V C 1.146 177.239 176.094 -0.001 0.000 1.064 100 V CA 0.036 62.335 62.300 -0.002 0.000 0.975 100 V CB 0.549 32.371 31.823 -0.002 0.000 1.067 100 V HN 0.514 nan 8.190 nan 0.000 0.485 101 I N 5.495 126.064 120.570 -0.001 0.000 2.282 101 I HA 0.626 4.796 4.170 0.000 0.000 0.290 101 I C 0.454 176.571 176.117 0.001 0.000 1.090 101 I CA 0.258 61.559 61.300 0.001 0.000 1.231 101 I CB 0.541 38.542 38.000 0.001 0.000 1.434 101 I HN 0.745 nan 8.210 nan 0.000 0.487 102 A N 4.615 127.436 122.820 0.001 0.000 2.540 102 A HA 0.751 5.071 4.320 0.000 0.000 0.291 102 A C -0.198 177.388 177.584 0.003 0.000 1.083 102 A CA -0.317 51.721 52.037 0.002 0.000 0.650 102 A CB 0.476 19.476 19.000 0.001 0.000 1.292 102 A HN 0.581 nan 8.150 nan 0.000 0.435 103 G N -1.105 107.697 108.800 0.004 0.000 2.570 103 G HA2 0.564 4.524 3.960 0.000 0.000 0.276 103 G HA3 0.564 4.524 3.960 0.000 0.000 0.276 103 G C 1.222 176.124 174.900 0.003 0.000 1.346 103 G CA 0.603 45.706 45.100 0.004 0.000 1.034 103 G HN 1.827 nan 8.290 nan 0.000 0.512 104 A N -1.268 121.554 122.820 0.003 0.000 1.829 104 A HA -0.043 4.277 4.320 0.000 0.000 0.216 104 A C 2.611 180.195 177.584 0.000 0.000 1.207 104 A CA 2.660 54.699 52.037 0.002 0.000 0.622 104 A CB -1.128 17.874 19.000 0.004 0.000 0.846 104 A HN 0.694 nan 8.150 nan 0.000 0.447 105 V N 0.773 120.687 119.914 -0.000 0.000 2.231 105 V HA -0.213 3.907 4.120 0.000 0.000 0.248 105 V C 0.075 176.166 176.094 -0.005 0.000 1.054 105 V CA 2.628 64.926 62.300 -0.004 0.000 1.015 105 V CB -2.159 29.659 31.823 -0.009 0.000 0.638 105 V HN 0.374 nan 8.190 nan 0.000 0.444 106 P HA -0.246 nan 4.420 nan 0.000 0.214 106 P C 1.794 179.092 177.300 -0.005 0.000 1.172 106 P CA 2.155 65.253 63.100 -0.003 0.000 0.925 106 P CB -0.196 31.504 31.700 0.000 0.000 0.793 107 R N -0.162 120.336 120.500 -0.003 0.000 2.171 107 R HA -0.293 4.047 4.340 0.000 0.000 0.232 107 R C 2.093 178.390 176.300 -0.005 0.000 1.116 107 R CA 2.650 58.748 56.100 -0.003 0.000 0.901 107 R CB -1.403 28.896 30.300 -0.001 0.000 0.850 107 R HN 0.061 nan 8.270 nan 0.000 0.431 108 A N 1.051 123.869 122.820 -0.004 0.000 1.900 108 A HA -0.315 4.005 4.320 0.000 0.000 0.225 108 A C 2.285 179.863 177.584 -0.009 0.000 1.414 108 A CA 2.650 54.684 52.037 -0.005 0.000 0.702 108 A CB -1.180 17.818 19.000 -0.004 0.000 0.845 108 A HN 0.570 nan 8.150 nan 0.000 0.478 109 I N -0.430 120.134 120.570 -0.010 0.000 2.091 109 I HA -0.324 3.846 4.170 0.000 0.000 0.239 109 I C 2.532 178.639 176.117 -0.016 0.000 1.061 109 I CA 1.864 63.155 61.300 -0.015 0.000 1.317 109 I CB -0.810 37.182 38.000 -0.014 0.000 1.031 109 I HN 0.375 nan 8.210 nan 0.000 0.401 110 L N 0.498 121.713 121.223 -0.014 0.000 1.990 110 L HA -0.239 4.101 4.340 0.000 0.000 0.213 110 L C 2.670 179.534 176.870 -0.010 0.000 1.072 110 L CA 1.679 56.510 54.840 -0.014 0.000 0.755 110 L CB -1.042 41.010 42.059 -0.012 0.000 0.889 110 L HN 0.322 nan 8.230 nan 0.000 0.432 111 E N 0.716 120.912 120.200 -0.007 0.000 2.026 111 E HA -0.266 4.084 4.350 0.000 0.000 0.206 111 E C 2.254 178.854 176.600 -0.001 0.000 1.028 111 E CA 1.570 57.969 56.400 -0.003 0.000 0.845 111 E CB -0.480 29.219 29.700 -0.001 0.000 0.772 111 E HN 0.468 nan 8.360 nan 0.000 0.462 112 L N 0.632 121.852 121.223 -0.004 0.000 2.261 112 L HA -0.184 4.156 4.340 0.000 0.000 0.216 112 L C 2.554 179.421 176.870 -0.006 0.000 1.114 112 L CA 0.679 55.517 54.840 -0.003 0.000 0.777 112 L CB -0.669 41.379 42.059 -0.018 0.000 0.910 112 L HN 0.167 nan 8.230 nan 0.000 0.440 113 A N -0.271 122.542 122.820 -0.011 0.000 1.898 113 A HA 0.089 4.409 4.320 0.000 0.000 0.216 113 A C 2.083 179.667 177.584 -0.001 0.000 1.181 113 A CA 1.901 53.931 52.037 -0.012 0.000 0.620 113 A CB -0.370 18.619 19.000 -0.018 0.000 0.819 113 A HN 0.514 nan 8.150 nan 0.000 0.442 114 G N -2.937 105.864 108.800 0.001 0.000 3.006 114 G HA2 -0.082 3.878 3.960 0.000 0.000 0.195 114 G HA3 -0.082 3.878 3.960 0.000 0.000 0.195 114 G C 0.318 175.217 174.900 -0.001 0.000 1.034 114 G CA -0.009 45.094 45.100 0.005 0.000 0.807 114 G HN 0.713 nan 8.290 nan 0.000 0.469 115 V N 1.143 121.053 119.914 -0.008 0.000 3.098 115 V HA 0.339 4.459 4.120 0.000 0.000 0.298 115 V C 1.650 177.740 176.094 -0.007 0.000 1.200 115 V CA 2.322 64.615 62.300 -0.011 0.000 1.321 115 V CB 1.517 33.331 31.823 -0.016 0.000 0.947 115 V HN 0.646 nan 8.190 nan 0.000 0.513 116 T N 1.185 115.735 114.554 -0.007 0.000 3.147 116 T HA 0.163 4.513 4.350 0.000 0.000 0.275 116 T C -0.175 174.523 174.700 -0.004 0.000 0.879 116 T CA -0.008 62.090 62.100 -0.004 0.000 0.863 116 T CB 0.036 68.903 68.868 -0.002 0.000 1.236 116 T HN 0.778 nan 8.240 nan 0.000 0.582 117 D N 1.125 121.521 120.400 -0.007 0.000 2.855 117 D HA 0.548 5.188 4.640 0.000 0.000 0.241 117 D C -1.014 175.281 176.300 -0.009 0.000 1.277 117 D CA -0.187 53.810 54.000 -0.006 0.000 0.918 117 D CB 2.101 42.898 40.800 -0.005 0.000 1.462 117 D HN 0.354 nan 8.370 nan 0.000 0.559 118 I N 1.652 122.218 120.570 -0.007 0.000 2.828 118 I HA 0.251 4.421 4.170 0.000 0.000 0.295 118 I C -1.153 174.961 176.117 -0.004 0.000 1.459 118 I CA -0.618 60.677 61.300 -0.008 0.000 1.015 118 I CB 2.796 40.789 38.000 -0.011 0.000 1.345 118 I HN 0.077 nan 8.210 nan 0.000 0.449 119 L N 3.344 124.566 121.223 -0.002 0.000 2.331 119 L HA 0.767 5.107 4.340 0.000 0.000 0.275 119 L C -0.389 176.482 176.870 0.003 0.000 1.022 119 L CA -0.290 54.551 54.840 0.002 0.000 0.812 119 L CB 2.128 44.190 42.059 0.004 0.000 1.257 119 L HN 0.537 nan 8.230 nan 0.000 0.435 120 T N 1.233 115.790 114.554 0.005 0.000 2.942 120 T HA 0.477 4.827 4.350 0.000 0.000 0.327 120 T C -1.638 173.067 174.700 0.008 0.000 1.360 120 T CA -0.714 61.389 62.100 0.006 0.000 1.055 120 T CB 2.122 70.993 68.868 0.004 0.000 1.261 120 T HN 0.364 nan 8.240 nan 0.000 0.485 121 K N 2.250 122.657 120.400 0.011 0.000 2.535 121 K HA 0.437 4.757 4.320 0.000 0.000 0.251 121 K C -1.064 175.545 176.600 0.016 0.000 0.942 121 K CA -0.519 55.776 56.287 0.013 0.000 0.798 121 K CB 1.381 33.889 32.500 0.013 0.000 1.267 121 K HN 0.561 nan 8.250 nan 0.000 0.434 122 E N 3.819 124.028 120.200 0.016 0.000 2.313 122 E HA 0.447 4.797 4.350 0.000 0.000 0.272 122 E C -0.484 176.128 176.600 0.020 0.000 1.038 122 E CA -0.745 55.667 56.400 0.020 0.000 0.863 122 E CB 1.365 31.076 29.700 0.018 0.000 1.060 122 E HN 0.409 nan 8.360 nan 0.000 0.402 123 L N 0.901 122.139 121.223 0.025 0.000 2.445 123 L HA 0.480 4.820 4.340 0.000 0.000 0.262 123 L C 0.478 177.363 176.870 0.024 0.000 0.974 123 L CA -0.428 54.425 54.840 0.023 0.000 0.822 123 L CB 2.068 44.140 42.059 0.022 0.000 1.339 123 L HN 0.881 nan 8.230 nan 0.000 0.409 124 G N 1.458 110.269 108.800 0.018 0.000 2.509 124 G HA2 -0.275 3.685 3.960 0.000 0.000 0.259 124 G HA3 -0.275 3.685 3.960 0.000 0.000 0.259 124 G C -0.071 174.838 174.900 0.016 0.000 1.169 124 G CA 0.062 45.171 45.100 0.016 0.000 0.953 124 G HN 0.733 nan 8.290 nan 0.000 0.563 125 S N -0.002 115.708 115.700 0.016 0.000 2.562 125 S HA 0.476 4.946 4.470 0.000 0.000 0.281 125 S C 1.292 175.906 174.600 0.024 0.000 1.333 125 S CA 0.632 58.841 58.200 0.015 0.000 1.052 125 S CB 0.539 63.746 63.200 0.012 0.000 0.884 125 S HN 0.601 nan 8.310 nan 0.000 0.506 126 R N 2.113 122.625 120.500 0.019 0.000 2.577 126 R HA 0.179 4.519 4.340 0.000 0.000 0.344 126 R C 0.049 176.358 176.300 0.016 0.000 1.037 126 R CA -0.361 55.751 56.100 0.020 0.000 1.102 126 R CB 0.056 30.365 30.300 0.016 0.000 1.313 126 R HN 0.604 nan 8.270 nan 0.000 0.561 127 N N 3.000 121.709 118.700 0.015 0.000 2.301 127 N HA -0.064 4.676 4.740 0.000 0.000 0.267 127 N C -1.472 174.034 175.510 -0.006 0.000 1.304 127 N CA -0.740 52.315 53.050 0.007 0.000 0.851 127 N CB 1.079 39.570 38.487 0.006 0.000 1.070 127 N HN 0.024 nan 8.380 nan 0.000 0.483 128 P HA -0.236 nan 4.420 nan 0.000 0.211 128 P C 1.677 178.913 177.300 -0.107 0.000 1.181 128 P CA 1.502 64.582 63.100 -0.033 0.000 0.929 128 P CB 0.122 31.818 31.700 -0.007 0.000 0.789 129 I N 0.189 120.663 120.570 -0.160 0.000 2.130 129 I HA -0.351 3.819 4.170 0.000 0.000 0.241 129 I C 2.513 178.312 176.117 -0.531 0.000 1.023 129 I CA 2.130 63.171 61.300 -0.432 0.000 1.293 129 I CB -1.043 36.696 38.000 -0.436 0.000 1.001 129 I HN 0.014 nan 8.210 nan 0.000 0.407 130 N N 0.460 119.078 118.700 -0.138 0.000 2.106 130 N HA -0.105 4.635 4.740 0.000 0.000 0.188 130 N C 1.929 177.528 175.510 0.148 0.000 1.029 130 N CA 1.312 54.476 53.050 0.191 0.000 0.848 130 N CB -0.193 38.459 38.487 0.275 0.000 1.007 130 N HN 0.274 nan 8.380 nan 0.000 0.423 131 I N 1.803 122.406 120.570 0.054 0.000 2.361 131 I HA -0.186 3.984 4.170 0.000 0.000 0.251 131 I C 2.367 178.483 176.117 -0.002 0.000 1.133 131 I CA 0.521 61.847 61.300 0.043 0.000 1.413 131 I CB -1.294 36.718 38.000 0.021 0.000 1.073 131 I HN 0.006 nan 8.210 nan 0.000 0.424 132 A N 0.724 123.501 122.820 -0.071 0.000 1.834 132 A HA -0.251 4.069 4.320 0.000 0.000 0.216 132 A C 2.322 179.893 177.584 -0.020 0.000 1.203 132 A CA 1.578 53.566 52.037 -0.082 0.000 0.621 132 A CB -1.368 17.521 19.000 -0.186 0.000 0.841 132 A HN 0.392 nan 8.150 nan 0.000 0.446 133 Y N -0.318 119.878 120.300 -0.174 0.000 2.002 133 Y HA -0.324 4.226 4.550 0.000 0.000 0.268 133 Y C 3.089 178.718 175.900 -0.451 0.000 1.177 133 Y CA 0.818 58.669 58.100 -0.414 0.000 1.111 133 Y CB -0.631 37.380 38.460 -0.748 0.000 0.952 133 Y HN 0.430 nan 8.280 nan 0.000 0.491 134 A N 0.377 123.103 122.820 -0.156 0.000 1.882 134 A HA -0.347 3.973 4.320 0.000 0.000 0.220 134 A C 2.158 179.711 177.584 -0.051 0.000 1.253 134 A CA 3.025 55.029 52.037 -0.054 0.000 0.664 134 A CB -1.615 17.441 19.000 0.094 0.000 0.838 134 A HN 0.508 nan 8.150 nan 0.000 0.460 135 T N -0.013 114.529 114.554 -0.019 0.000 2.536 135 T HA -0.297 4.053 4.350 0.000 0.000 0.263 135 T C 1.974 176.654 174.700 -0.033 0.000 1.115 135 T CA 2.210 64.300 62.100 -0.016 0.000 1.180 135 T CB -0.394 68.468 68.868 -0.010 0.000 0.864 135 T HN 0.373 nan 8.240 nan 0.000 0.419 136 M N 0.925 120.502 119.600 -0.038 0.000 2.308 136 M HA -0.190 4.290 4.480 0.000 0.000 0.257 136 M C 2.284 178.547 176.300 -0.061 0.000 1.070 136 M CA 1.802 57.073 55.300 -0.048 0.000 1.080 136 M CB -1.468 31.101 32.600 -0.051 0.000 1.274 136 M HN 0.245 nan 8.290 nan 0.000 0.434 137 E N -0.041 120.102 120.200 -0.095 0.000 2.068 137 E HA -0.211 4.139 4.350 0.000 0.000 0.207 137 E C 2.003 178.586 176.600 -0.029 0.000 1.032 137 E CA 1.974 58.331 56.400 -0.071 0.000 0.839 137 E CB -0.592 29.061 29.700 -0.077 0.000 0.758 137 E HN 0.567 nan 8.360 nan 0.000 0.457 138 A N 0.710 123.520 122.820 -0.017 0.000 2.067 138 A HA -0.225 4.095 4.320 0.000 0.000 0.224 138 A C 2.350 179.931 177.584 -0.005 0.000 1.172 138 A CA 1.679 53.718 52.037 0.003 0.000 0.662 138 A CB -0.574 18.428 19.000 0.004 0.000 0.814 138 A HN 0.263 nan 8.150 nan 0.000 0.468 139 L N -2.338 118.873 121.223 -0.020 0.000 2.221 139 L HA 0.029 4.369 4.340 0.000 0.000 0.202 139 L C 2.554 179.413 176.870 -0.018 0.000 1.074 139 L CA 0.466 55.291 54.840 -0.026 0.000 0.795 139 L CB -0.480 41.561 42.059 -0.031 0.000 0.960 139 L HN 0.307 nan 8.230 nan 0.000 0.458 140 R N 0.168 120.656 120.500 -0.021 0.000 2.293 140 R HA -0.145 4.195 4.340 0.000 0.000 0.219 140 R C 1.911 178.213 176.300 0.003 0.000 1.091 140 R CA 0.883 56.973 56.100 -0.016 0.000 1.004 140 R CB -0.013 30.268 30.300 -0.030 0.000 0.865 140 R HN 0.557 nan 8.270 nan 0.000 0.469 141 Q N 0.093 119.903 119.800 0.017 0.000 2.349 141 Q HA 0.134 4.474 4.340 0.000 0.000 0.209 141 Q C 0.476 176.534 176.000 0.097 0.000 0.920 141 Q CA -0.103 55.729 55.803 0.049 0.000 0.901 141 Q CB 0.258 29.028 28.738 0.054 0.000 1.021 141 Q HN 0.241 nan 8.270 nan 0.000 0.519 142 L N 2.169 123.437 121.223 0.075 0.000 2.621 142 L HA -0.150 4.190 4.340 0.000 0.000 0.313 142 L C 0.318 177.294 176.870 0.175 0.000 1.277 142 L CA 0.795 55.672 54.840 0.061 0.000 0.857 142 L CB -0.123 41.883 42.059 -0.089 0.000 1.093 142 L HN 0.125 nan 8.230 nan 0.000 0.527 143 R N 0.630 121.375 120.500 0.409 0.000 2.643 143 R HA 0.442 4.782 4.340 0.000 0.000 0.269 143 R C -0.790 175.652 176.300 0.236 0.000 1.037 143 R CA -0.701 55.550 56.100 0.252 0.000 0.894 143 R CB 1.970 32.373 30.300 0.172 0.000 1.238 143 R HN 0.579 nan 8.270 nan 0.000 0.459 144 T N 1.162 115.785 114.554 0.115 0.000 2.862 144 T HA 0.194 4.544 4.350 0.000 0.000 0.276 144 T C 1.265 176.011 174.700 0.076 0.000 0.974 144 T CA -0.640 61.514 62.100 0.090 0.000 0.966 144 T CB 1.170 70.066 68.868 0.046 0.000 1.072 144 T HN 0.466 nan 8.240 nan 0.000 0.538 145 K N -0.065 120.370 120.400 0.058 0.000 2.486 145 K HA 0.111 4.431 4.320 0.000 0.000 0.194 145 K C 1.658 178.274 176.600 0.026 0.000 1.033 145 K CA 0.426 56.736 56.287 0.037 0.000 1.004 145 K CB -0.238 32.281 32.500 0.031 0.000 0.798 145 K HN 0.552 nan 8.250 nan 0.000 0.495 146 A N 1.854 124.691 122.820 0.028 0.000 1.849 146 A HA -0.069 4.251 4.320 0.000 0.000 0.214 146 A C 1.310 178.906 177.584 0.019 0.000 1.269 146 A CA 1.266 53.315 52.037 0.020 0.000 0.605 146 A CB -0.714 18.298 19.000 0.019 0.000 0.937 146 A HN 0.406 nan 8.150 nan 0.000 0.461 147 D N 0.010 120.425 120.400 0.025 0.000 2.322 147 D HA -0.115 4.525 4.640 0.000 0.000 0.210 147 D C 1.637 177.947 176.300 0.016 0.000 0.983 147 D CA 1.253 55.267 54.000 0.022 0.000 0.902 147 D CB -0.380 40.438 40.800 0.031 0.000 0.905 147 D HN 0.216 nan 8.370 nan 0.000 0.483 148 V N 0.190 120.113 119.914 0.015 0.000 2.326 148 V HA -0.133 3.987 4.120 0.000 0.000 0.238 148 V C 2.327 178.422 176.094 0.001 0.000 1.038 148 V CA 1.143 63.444 62.300 0.002 0.000 1.032 148 V CB -0.587 31.233 31.823 -0.005 0.000 0.675 148 V HN 0.100 nan 8.190 nan 0.000 0.467 149 E N 0.088 120.290 120.200 0.004 0.000 2.253 149 E HA -0.298 4.052 4.350 0.000 0.000 0.202 149 E C 2.340 178.941 176.600 0.002 0.000 1.014 149 E CA 1.276 57.677 56.400 0.003 0.000 0.823 149 E CB -0.008 29.695 29.700 0.005 0.000 0.736 149 E HN 0.289 nan 8.360 nan 0.000 0.478 150 R N -0.201 120.302 120.500 0.004 0.000 2.193 150 R HA -0.011 4.329 4.340 0.000 0.000 0.213 150 R C 2.322 178.623 176.300 0.002 0.000 1.055 150 R CA 0.381 56.483 56.100 0.004 0.000 0.995 150 R CB -0.064 30.239 30.300 0.006 0.000 0.893 150 R HN 0.338 nan 8.270 nan 0.000 0.459 151 L N 0.186 121.410 121.223 0.001 0.000 2.095 151 L HA -0.060 4.280 4.340 0.000 0.000 0.204 151 L C 1.128 177.997 176.870 -0.003 0.000 1.080 151 L CA 1.151 55.990 54.840 -0.002 0.000 0.759 151 L CB -0.117 41.940 42.059 -0.004 0.000 0.914 151 L HN 0.038 nan 8.230 nan 0.000 0.439 152 R N -0.028 120.470 120.500 -0.004 0.000 3.541 152 R HA 0.060 4.400 4.340 0.000 0.000 0.277 152 R C 0.851 177.150 176.300 -0.002 0.000 1.539 152 R CA -0.276 55.822 56.100 -0.004 0.000 1.338 152 R CB 0.084 30.381 30.300 -0.006 0.000 1.343 152 R HN 0.089 nan 8.270 nan 0.000 0.623 153 K N 1.356 121.755 120.400 -0.001 0.000 2.401 153 K HA 0.258 4.578 4.320 0.000 0.000 0.176 153 K C 0.882 177.481 176.600 -0.001 0.000 1.109 153 K CA 1.205 57.492 56.287 -0.000 0.000 1.146 153 K CB -0.262 32.238 32.500 0.000 0.000 1.600 153 K HN 0.381 nan 8.250 nan 0.000 0.474 154 G N 0.000 108.800 108.800 -0.000 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 45.100 45.100 -0.001 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925