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 2qoy_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.603 176.600 0.006 0.000 1.382 9 E CA 0.000 56.404 56.400 0.007 0.000 0.976 9 E CB 0.000 29.703 29.700 0.004 0.000 0.812 10 L N 2.271 123.496 121.223 0.003 0.000 2.385 10 L HA 0.338 4.678 4.340 -0.000 0.000 0.281 10 L C -0.498 176.374 176.870 0.002 0.000 1.106 10 L CA 0.169 55.010 54.840 0.002 0.000 0.856 10 L CB 0.400 42.458 42.059 -0.001 0.000 1.186 10 L HN 0.261 nan 8.230 nan 0.000 0.453 11 Q N 3.733 123.536 119.800 0.004 0.000 2.462 11 Q HA 0.245 4.585 4.340 -0.000 0.000 0.247 11 Q C -0.837 175.166 176.000 0.005 0.000 1.044 11 Q CA -0.256 55.550 55.803 0.005 0.000 0.803 11 Q CB 1.305 30.048 28.738 0.008 0.000 1.190 11 Q HN 0.488 nan 8.270 nan 0.000 0.507 12 E N 2.604 122.805 120.200 0.001 0.000 2.044 12 E HA 0.171 4.521 4.350 -0.000 0.000 0.282 12 E C -0.751 175.849 176.600 -0.000 0.000 1.031 12 E CA -0.206 56.194 56.400 -0.000 0.000 0.824 12 E CB 0.879 30.575 29.700 -0.006 0.000 1.076 12 E HN 0.131 nan 8.360 nan 0.000 0.395 13 K N 3.936 124.339 120.400 0.005 0.000 2.376 13 K HA 0.267 4.587 4.320 -0.000 0.000 0.257 13 K C -1.041 175.563 176.600 0.006 0.000 0.939 13 K CA -0.758 55.531 56.287 0.004 0.000 0.809 13 K CB 0.990 33.494 32.500 0.007 0.000 1.121 13 K HN 0.326 nan 8.250 nan 0.000 0.425 14 L N 7.725 128.947 121.223 -0.002 0.000 2.278 14 L HA 0.199 4.539 4.340 -0.000 0.000 0.287 14 L C 0.770 177.641 176.870 0.002 0.000 1.072 14 L CA 0.219 55.056 54.840 -0.005 0.000 0.819 14 L CB 0.535 42.583 42.059 -0.019 0.000 1.176 14 L HN 0.919 nan 8.230 nan 0.000 0.435 15 I N 4.545 125.122 120.570 0.012 0.000 2.110 15 I HA -0.054 4.116 4.170 -0.000 0.000 0.236 15 I C 0.897 177.022 176.117 0.013 0.000 1.068 15 I CA 1.159 62.469 61.300 0.017 0.000 1.333 15 I CB 0.035 38.055 38.000 0.033 0.000 1.054 15 I HN 0.777 nan 8.210 nan 0.000 0.402 16 A N -0.709 122.119 122.820 0.013 0.000 2.567 16 A HA 0.584 4.904 4.320 -0.000 0.000 0.291 16 A C -1.571 176.018 177.584 0.007 0.000 1.048 16 A CA -0.382 51.663 52.037 0.013 0.000 0.661 16 A CB 1.308 20.325 19.000 0.028 0.000 1.288 16 A HN -0.073 nan 8.150 nan 0.000 0.424 17 V N 1.039 120.960 119.914 0.012 0.000 2.680 17 V HA 0.768 4.888 4.120 -0.000 0.000 0.309 17 V C -1.122 175.017 176.094 0.075 0.000 1.052 17 V CA -0.724 61.589 62.300 0.021 0.000 0.908 17 V CB 1.962 33.782 31.823 -0.005 0.000 1.001 17 V HN 1.022 nan 8.190 nan 0.000 0.431 18 N N 3.774 122.540 118.700 0.111 0.000 2.292 18 N HA 0.605 5.345 4.740 -0.000 0.000 0.303 18 N C 0.323 175.954 175.510 0.201 0.000 1.140 18 N CA -0.862 52.271 53.050 0.139 0.000 0.788 18 N CB 1.862 40.425 38.487 0.127 0.000 1.361 18 N HN 0.695 nan 8.380 nan 0.000 0.489 19 R N 1.150 121.748 120.500 0.164 0.000 2.065 19 R HA 0.203 4.543 4.340 -0.000 0.000 0.224 19 R C -0.570 175.696 176.300 -0.055 0.000 1.161 19 R CA 0.974 57.119 56.100 0.076 0.000 0.923 19 R CB -0.208 30.114 30.300 0.037 0.000 0.822 19 R HN 0.392 nan 8.270 nan 0.000 0.437 20 V N -0.751 119.152 119.914 -0.018 0.000 3.547 20 V HA -0.168 3.952 4.120 -0.000 0.000 0.507 20 V C -0.732 175.316 176.094 -0.076 0.000 0.682 20 V CA 0.795 63.083 62.300 -0.019 0.000 2.059 20 V CB -1.160 30.677 31.823 0.023 0.000 2.485 20 V HN 0.849 nan 8.190 nan 0.000 0.509 21 S N 2.900 118.568 115.700 -0.053 0.000 2.625 21 S HA 0.862 5.332 4.470 -0.000 0.000 0.271 21 S C -1.240 173.322 174.600 -0.063 0.000 1.161 21 S CA -0.142 58.011 58.200 -0.078 0.000 0.820 21 S CB 2.689 65.846 63.200 -0.072 0.000 1.137 21 S HN 1.419 nan 8.310 nan 0.000 0.470 22 K N 1.631 121.979 120.400 -0.086 0.000 2.687 22 K HA 0.308 4.628 4.320 -0.000 0.000 0.249 22 K C -1.048 175.499 176.600 -0.088 0.000 0.994 22 K CA -0.231 56.013 56.287 -0.072 0.000 0.913 22 K CB 1.707 34.168 32.500 -0.066 0.000 1.202 22 K HN 0.851 nan 8.250 nan 0.000 0.460 23 T N 2.896 117.410 114.554 -0.067 0.000 2.794 23 T HA 0.359 4.709 4.350 -0.000 0.000 0.296 23 T C 0.192 174.857 174.700 -0.059 0.000 0.949 23 T CA -0.354 61.706 62.100 -0.066 0.000 1.101 23 T CB 0.239 69.079 68.868 -0.047 0.000 0.905 23 T HN 0.379 nan 8.240 nan 0.000 0.516 24 V N 3.603 123.477 119.914 -0.067 0.000 3.229 24 V HA 0.609 4.729 4.120 -0.000 0.000 0.310 24 V C 1.631 177.698 176.094 -0.045 0.000 1.206 24 V CA -0.793 61.474 62.300 -0.055 0.000 1.051 24 V CB 1.474 33.259 31.823 -0.064 0.000 1.183 24 V HN 0.846 nan 8.190 nan 0.000 0.466 25 K N 0.221 120.600 120.400 -0.036 0.000 2.362 25 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 25 K C 1.433 178.016 176.600 -0.029 0.000 1.045 25 K CA 1.936 58.207 56.287 -0.028 0.000 0.936 25 K CB -0.830 31.657 32.500 -0.022 0.000 0.747 25 K HN 0.976 nan 8.250 nan 0.000 0.467 26 G N 0.442 109.219 108.800 -0.038 0.000 2.887 26 G HA2 0.383 4.343 3.960 -0.000 0.000 0.211 26 G HA3 0.383 4.343 3.960 -0.000 0.000 0.211 26 G C 0.519 175.394 174.900 -0.043 0.000 1.152 26 G CA 0.287 45.365 45.100 -0.037 0.000 0.769 26 G HN 0.722 nan 8.290 nan 0.000 0.541 27 G N -0.053 108.715 108.800 -0.053 0.000 2.278 27 G HA2 0.194 4.154 3.960 -0.000 0.000 0.265 27 G HA3 0.194 4.154 3.960 -0.000 0.000 0.265 27 G C -0.272 174.578 174.900 -0.084 0.000 1.329 27 G CA -0.324 44.743 45.100 -0.056 0.000 1.017 27 G HN 0.671 nan 8.290 nan 0.000 0.472 28 R N -0.743 119.702 120.500 -0.092 0.000 2.574 28 R HA 0.797 5.137 4.340 -0.000 0.000 0.266 28 R C -0.397 175.762 176.300 -0.235 0.000 1.157 28 R CA -0.529 55.496 56.100 -0.124 0.000 1.187 28 R CB 0.707 30.954 30.300 -0.088 0.000 1.179 28 R HN 0.531 nan 8.270 nan 0.000 0.600 29 I N 2.242 122.638 120.570 -0.291 0.000 2.529 29 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 29 I C -0.711 175.123 176.117 -0.470 0.000 1.088 29 I CA -1.128 59.851 61.300 -0.536 0.000 1.062 29 I CB 1.506 39.276 38.000 -0.383 0.000 1.218 29 I HN 0.564 nan 8.210 nan 0.000 0.442 30 F N 4.097 123.977 119.950 -0.116 0.000 2.629 30 F HA 0.440 4.967 4.527 -0.000 0.000 0.369 30 F C 0.458 176.084 175.800 -0.290 0.000 1.125 30 F CA 0.020 57.886 58.000 -0.224 0.000 1.330 30 F CB -0.218 38.669 39.000 -0.188 0.000 1.071 30 F HN 0.287 nan 8.300 nan 0.000 0.595 31 S N 1.185 116.701 115.700 -0.307 0.000 2.671 31 S HA 0.830 5.300 4.470 -0.000 0.000 0.277 31 S C -1.661 172.528 174.600 -0.686 0.000 1.165 31 S CA -0.886 57.137 58.200 -0.295 0.000 0.822 31 S CB 1.845 64.971 63.200 -0.123 0.000 1.150 31 S HN 0.453 nan 8.310 nan 0.000 0.479 32 F N 0.947 120.935 119.950 0.063 0.000 2.604 32 F HA 0.494 5.021 4.527 -0.000 0.000 0.316 32 F C -0.096 175.696 175.800 -0.012 0.000 1.136 32 F CA -0.523 57.493 58.000 0.026 0.000 0.989 32 F CB 2.042 41.050 39.000 0.013 0.000 1.258 32 F HN 0.617 nan 8.300 nan 0.000 0.451 33 T N 0.094 114.742 114.554 0.156 0.000 2.829 33 T HA 0.927 5.277 4.350 -0.000 0.000 0.280 33 T C -0.733 173.866 174.700 -0.168 0.000 0.999 33 T CA -0.831 61.229 62.100 -0.067 0.000 0.983 33 T CB 1.917 70.785 68.868 0.001 0.000 0.968 33 T HN 0.882 nan 8.240 nan 0.000 0.446 34 A N 2.884 125.494 122.820 -0.350 0.000 2.356 34 A HA 0.764 5.084 4.320 -0.000 0.000 0.310 34 A C -1.064 176.322 177.584 -0.331 0.000 1.075 34 A CA -0.869 51.019 52.037 -0.249 0.000 0.746 34 A CB 1.280 20.192 19.000 -0.147 0.000 1.221 34 A HN 0.905 nan 8.150 nan 0.000 0.443 35 L N 2.512 123.646 121.223 -0.149 0.000 2.325 35 L HA 0.817 5.157 4.340 -0.000 0.000 0.281 35 L C -0.103 176.786 176.870 0.032 0.000 1.004 35 L CA 0.409 55.243 54.840 -0.009 0.000 0.823 35 L CB 1.840 43.968 42.059 0.115 0.000 1.236 35 L HN 0.797 nan 8.230 nan 0.000 0.415 36 T N 4.481 119.071 114.554 0.061 0.000 2.956 36 T HA 0.675 5.025 4.350 -0.000 0.000 0.312 36 T C -1.261 173.499 174.700 0.099 0.000 1.151 36 T CA -0.252 61.881 62.100 0.054 0.000 1.024 36 T CB 1.217 70.090 68.868 0.009 0.000 1.140 36 T HN 0.704 nan 8.240 nan 0.000 0.473 37 V N 2.078 122.046 119.914 0.091 0.000 2.581 37 V HA 0.936 5.056 4.120 -0.000 0.000 0.303 37 V C -0.623 175.505 176.094 0.057 0.000 1.041 37 V CA -0.721 61.646 62.300 0.111 0.000 0.907 37 V CB 1.513 33.397 31.823 0.102 0.000 0.994 37 V HN 0.723 nan 8.190 nan 0.000 0.442 38 V N 4.072 124.017 119.914 0.052 0.000 2.448 38 V HA 0.858 4.978 4.120 -0.000 0.000 0.295 38 V C 0.791 176.899 176.094 0.023 0.000 1.025 38 V CA 0.388 62.703 62.300 0.025 0.000 0.859 38 V CB 1.320 33.149 31.823 0.010 0.000 0.988 38 V HN 1.298 nan 8.190 nan 0.000 0.431 39 G N 2.122 110.930 108.800 0.013 0.000 2.511 39 G HA2 0.538 4.498 3.960 -0.000 0.000 0.318 39 G HA3 0.538 4.498 3.960 -0.000 0.000 0.318 39 G C 0.145 175.048 174.900 0.004 0.000 1.210 39 G CA -0.175 44.929 45.100 0.007 0.000 0.969 39 G HN 0.687 nan 8.290 nan 0.000 0.484 40 D N -1.305 119.096 120.400 0.001 0.000 2.379 40 D HA 0.167 4.807 4.640 -0.000 0.000 0.208 40 D C 1.524 177.827 176.300 0.005 0.000 1.065 40 D CA 0.855 54.857 54.000 0.003 0.000 0.848 40 D CB 0.236 41.037 40.800 0.002 0.000 0.949 40 D HN 1.220 nan 8.370 nan 0.000 0.509 41 G N 1.081 109.882 108.800 0.002 0.000 2.199 41 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 41 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 41 G C 0.840 175.743 174.900 0.005 0.000 0.982 41 G CA 0.493 45.599 45.100 0.011 0.000 0.632 41 G HN 0.511 nan 8.290 nan 0.000 0.529 42 N N -0.230 118.467 118.700 -0.005 0.000 2.742 42 N HA 0.270 5.010 4.740 -0.000 0.000 0.233 42 N C 1.536 177.031 175.510 -0.024 0.000 1.033 42 N CA 1.228 54.273 53.050 -0.007 0.000 0.993 42 N CB 0.532 39.021 38.487 0.003 0.000 1.544 42 N HN 0.751 nan 8.380 nan 0.000 0.459 43 G N 0.760 109.548 108.800 -0.019 0.000 5.371 43 G HA2 0.214 4.174 3.960 -0.000 0.000 0.208 43 G HA3 0.214 4.174 3.960 -0.000 0.000 0.208 43 G C -0.968 173.924 174.900 -0.014 0.000 0.815 43 G CA -0.357 44.729 45.100 -0.023 0.000 0.735 43 G HN 0.025 nan 8.290 nan 0.000 0.284 44 R N 1.073 121.567 120.500 -0.009 0.000 2.363 44 R HA 0.542 4.881 4.340 -0.000 0.000 0.297 44 R C -0.159 176.145 176.300 0.006 0.000 1.208 44 R CA -0.409 55.691 56.100 0.000 0.000 1.121 44 R CB 1.530 31.831 30.300 0.002 0.000 1.124 44 R HN 0.220 nan 8.270 nan 0.000 0.561 45 V N -0.609 119.312 119.914 0.013 0.000 2.547 45 V HA 0.992 5.112 4.120 -0.000 0.000 0.299 45 V C 0.492 176.624 176.094 0.064 0.000 1.040 45 V CA -1.047 61.270 62.300 0.030 0.000 0.913 45 V CB 1.951 33.785 31.823 0.020 0.000 0.992 45 V HN 0.634 nan 8.190 nan 0.000 0.449 46 G N 3.783 112.634 108.800 0.086 0.000 2.354 46 G HA2 0.532 4.492 3.960 -0.000 0.000 0.285 46 G HA3 0.532 4.492 3.960 -0.000 0.000 0.285 46 G C -0.851 174.125 174.900 0.126 0.000 1.390 46 G CA -0.522 44.645 45.100 0.110 0.000 1.231 46 G HN 0.947 nan 8.290 nan 0.000 0.603 47 F N 2.079 122.025 119.950 -0.007 0.000 2.188 47 F HA 0.854 5.381 4.527 -0.000 0.000 0.279 47 F C 0.597 176.406 175.800 0.015 0.000 1.210 47 F CA -1.248 56.753 58.000 0.002 0.000 1.200 47 F CB 0.459 39.461 39.000 0.003 0.000 1.552 47 F HN 0.760 nan 8.300 nan 0.000 0.507 48 G N -0.893 107.733 108.800 -0.290 0.000 2.503 48 G HA2 0.366 4.326 3.960 -0.000 0.000 0.305 48 G HA3 0.366 4.326 3.960 -0.000 0.000 0.305 48 G C -2.736 172.144 174.900 -0.033 0.000 1.575 48 G CA -0.926 43.957 45.100 -0.361 0.000 0.890 48 G HN 0.909 nan 8.290 nan 0.000 0.612 49 Y N 1.481 121.708 120.300 -0.122 0.000 2.331 49 Y HA 0.653 5.203 4.550 -0.000 0.000 0.338 49 Y C 0.504 176.397 175.900 -0.012 0.000 0.976 49 Y CA 0.085 58.185 58.100 -0.000 0.000 1.137 49 Y CB 1.892 40.381 38.460 0.048 0.000 1.172 49 Y HN 0.778 nan 8.280 nan 0.000 0.478 50 G N 5.709 114.353 108.800 -0.260 0.000 2.591 50 G HA2 0.621 4.581 3.960 -0.000 0.000 0.306 50 G HA3 0.621 4.581 3.960 -0.000 0.000 0.306 50 G C -1.885 172.908 174.900 -0.178 0.000 1.334 50 G CA -1.145 43.878 45.100 -0.128 0.000 0.981 50 G HN 0.605 nan 8.290 nan 0.000 0.491 51 K N -0.126 120.257 120.400 -0.028 0.000 2.482 51 K HA 0.909 5.229 4.320 -0.000 0.000 0.257 51 K C -0.758 175.878 176.600 0.061 0.000 0.969 51 K CA -0.988 55.313 56.287 0.023 0.000 0.842 51 K CB 2.639 35.195 32.500 0.093 0.000 1.359 51 K HN 1.041 nan 8.250 nan 0.000 0.441 52 A N 0.768 123.651 122.820 0.105 0.000 2.467 52 A HA 0.422 4.742 4.320 -0.000 0.000 0.301 52 A C -0.563 177.132 177.584 0.185 0.000 1.126 52 A CA -0.864 51.243 52.037 0.118 0.000 0.632 52 A CB 1.239 20.296 19.000 0.095 0.000 1.331 52 A HN 0.816 nan 8.150 nan 0.000 0.482 53 R N -0.131 120.482 120.500 0.188 0.000 2.310 53 R HA 0.171 4.511 4.340 -0.000 0.000 0.202 53 R C -0.652 175.875 176.300 0.378 0.000 0.933 53 R CA 0.871 57.124 56.100 0.255 0.000 1.054 53 R CB 0.012 30.449 30.300 0.228 0.000 0.985 53 R HN 0.690 nan 8.270 nan 0.000 0.489 54 E N -1.305 119.115 120.200 0.366 0.000 2.308 54 E HA 0.097 4.447 4.350 -0.000 0.000 0.275 54 E C 0.584 177.193 176.600 0.014 0.000 0.890 54 E CA -0.576 55.968 56.400 0.241 0.000 0.754 54 E CB 2.360 32.097 29.700 0.063 0.000 1.207 54 E HN -0.211 nan 8.360 nan 0.000 0.426 55 V N 2.728 122.293 119.914 -0.581 0.000 2.324 55 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 55 V C -0.856 175.089 176.094 -0.250 0.000 1.060 55 V CA 2.086 64.001 62.300 -0.642 0.000 1.042 55 V CB -1.356 29.969 31.823 -0.831 0.000 0.650 55 V HN 0.701 nan 8.190 nan 0.000 0.450 56 P HA -0.103 nan 4.420 nan 0.000 0.214 56 P C 1.767 179.030 177.300 -0.061 0.000 1.162 56 P CA 2.066 65.102 63.100 -0.107 0.000 0.871 56 P CB -0.070 31.575 31.700 -0.093 0.000 0.783 57 A N 0.795 123.595 122.820 -0.033 0.000 1.958 57 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 57 A C 2.512 180.092 177.584 -0.007 0.000 1.178 57 A CA 2.701 54.734 52.037 -0.006 0.000 0.642 57 A CB -1.605 17.410 19.000 0.026 0.000 0.816 57 A HN 0.284 nan 8.150 nan 0.000 0.453 58 A N 0.056 122.873 122.820 -0.004 0.000 1.832 58 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 58 A C 2.087 179.640 177.584 -0.052 0.000 1.200 58 A CA 1.465 53.490 52.037 -0.019 0.000 0.610 58 A CB -0.783 18.213 19.000 -0.006 0.000 0.842 58 A HN 0.502 nan 8.150 nan 0.000 0.444 59 I N -0.662 119.870 120.570 -0.063 0.000 2.143 59 I HA -0.381 3.789 4.170 -0.000 0.000 0.245 59 I C 2.828 178.915 176.117 -0.050 0.000 1.068 59 I CA 2.181 63.443 61.300 -0.065 0.000 1.326 59 I CB -0.440 37.520 38.000 -0.066 0.000 1.028 59 I HN 0.422 nan 8.210 nan 0.000 0.412 60 Q N 1.511 121.286 119.800 -0.042 0.000 2.016 60 Q HA -0.214 4.125 4.340 -0.000 0.000 0.200 60 Q C 2.116 178.098 176.000 -0.030 0.000 0.978 60 Q CA 2.082 57.865 55.803 -0.033 0.000 0.833 60 Q CB -0.196 28.526 28.738 -0.028 0.000 0.895 60 Q HN 0.588 nan 8.270 nan 0.000 0.427 61 K N -1.041 119.344 120.400 -0.026 0.000 2.283 61 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 61 K C 1.730 178.311 176.600 -0.032 0.000 1.048 61 K CA 1.281 57.555 56.287 -0.022 0.000 0.948 61 K CB -0.193 32.301 32.500 -0.010 0.000 0.742 61 K HN 0.152 nan 8.250 nan 0.000 0.458 62 A N 1.056 123.848 122.820 -0.046 0.000 1.970 62 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 62 A C 2.107 179.657 177.584 -0.056 0.000 1.170 62 A CA 0.753 52.753 52.037 -0.061 0.000 0.645 62 A CB -0.271 18.673 19.000 -0.093 0.000 0.816 62 A HN 0.218 nan 8.150 nan 0.000 0.447 63 M N -0.461 119.112 119.600 -0.045 0.000 2.175 63 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 63 M C 1.944 178.221 176.300 -0.039 0.000 1.063 63 M CA 1.777 57.054 55.300 -0.038 0.000 1.119 63 M CB -1.162 31.420 32.600 -0.030 0.000 1.377 63 M HN 0.580 nan 8.290 nan 0.000 0.415 64 E N 1.049 121.228 120.200 -0.036 0.000 2.070 64 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 64 E C 1.858 178.431 176.600 -0.045 0.000 1.004 64 E CA 1.696 58.076 56.400 -0.033 0.000 0.805 64 E CB -0.010 29.674 29.700 -0.027 0.000 0.744 64 E HN 0.260 nan 8.360 nan 0.000 0.451 65 K N 0.169 120.535 120.400 -0.058 0.000 2.026 65 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 65 K C 2.205 178.737 176.600 -0.113 0.000 1.048 65 K CA 1.259 57.493 56.287 -0.087 0.000 0.929 65 K CB -0.751 31.689 32.500 -0.100 0.000 0.713 65 K HN 0.253 nan 8.250 nan 0.000 0.439 66 A N 2.057 124.816 122.820 -0.101 0.000 1.877 66 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 66 A C 2.232 179.784 177.584 -0.053 0.000 1.186 66 A CA 1.333 53.316 52.037 -0.089 0.000 0.620 66 A CB -0.502 18.470 19.000 -0.046 0.000 0.822 66 A HN 0.261 nan 8.150 nan 0.000 0.443 67 R N -0.772 119.704 120.500 -0.039 0.000 2.154 67 R HA -0.121 4.219 4.340 -0.000 0.000 0.248 67 R C 0.443 176.727 176.300 -0.028 0.000 1.155 67 R CA 1.026 57.110 56.100 -0.026 0.000 0.979 67 R CB -0.230 30.056 30.300 -0.023 0.000 0.869 67 R HN 0.411 nan 8.270 nan 0.000 0.452 68 R N 0.258 120.733 120.500 -0.041 0.000 2.705 68 R HA 0.197 4.537 4.340 -0.000 0.000 0.246 68 R C 0.150 176.418 176.300 -0.052 0.000 1.142 68 R CA -0.962 55.114 56.100 -0.039 0.000 1.114 68 R CB -0.336 29.940 30.300 -0.040 0.000 1.256 68 R HN 0.160 nan 8.270 nan 0.000 0.536 69 N N -0.568 118.107 118.700 -0.041 0.000 2.714 69 N HA -0.179 4.561 4.740 -0.000 0.000 0.253 69 N C 0.091 175.591 175.510 -0.016 0.000 1.024 69 N CA 0.537 53.563 53.050 -0.039 0.000 0.726 69 N CB -0.880 37.556 38.487 -0.085 0.000 0.908 69 N HN 0.392 nan 8.380 nan 0.000 0.542 70 M N -0.025 119.576 119.600 0.002 0.000 2.297 70 M HA 0.608 5.088 4.480 -0.000 0.000 0.211 70 M C 0.404 176.724 176.300 0.032 0.000 0.897 70 M CA -0.365 54.949 55.300 0.023 0.000 1.820 70 M CB -0.334 32.273 32.600 0.013 0.000 1.104 70 M HN 0.259 nan 8.290 nan 0.000 0.886 71 I N 0.141 120.726 120.570 0.025 0.000 2.772 71 I HA 0.124 4.294 4.170 -0.000 0.000 0.280 71 I C -1.192 174.930 176.117 0.010 0.000 1.623 71 I CA -0.144 61.168 61.300 0.021 0.000 1.119 71 I CB 0.802 38.820 38.000 0.030 0.000 1.545 71 I HN 0.717 nan 8.210 nan 0.000 0.419 72 N N 6.560 125.263 118.700 0.006 0.000 2.744 72 N HA 0.276 5.016 4.740 -0.000 0.000 0.290 72 N C -0.658 174.850 175.510 -0.004 0.000 1.206 72 N CA -0.279 52.771 53.050 0.000 0.000 1.119 72 N CB 0.295 38.782 38.487 0.001 0.000 1.449 72 N HN 0.437 nan 8.380 nan 0.000 0.514 73 V N 2.486 122.394 119.914 -0.010 0.000 2.521 73 V HA 0.123 4.243 4.120 -0.000 0.000 0.286 73 V C 1.056 177.136 176.094 -0.024 0.000 1.034 73 V CA -0.742 61.547 62.300 -0.019 0.000 1.045 73 V CB 0.490 32.295 31.823 -0.030 0.000 0.974 73 V HN 0.559 nan 8.190 nan 0.000 0.480 74 A N 5.785 128.592 122.820 -0.022 0.000 2.547 74 A HA 0.500 4.820 4.320 -0.000 0.000 0.233 74 A C -0.302 177.261 177.584 -0.034 0.000 1.067 74 A CA 0.253 52.279 52.037 -0.019 0.000 0.763 74 A CB 0.063 19.058 19.000 -0.009 0.000 1.007 74 A HN 1.005 nan 8.150 nan 0.000 0.506 75 L N 1.313 122.520 121.223 -0.027 0.000 2.795 75 L HA 0.258 4.598 4.340 -0.000 0.000 0.260 75 L C -0.828 176.029 176.870 -0.021 0.000 0.935 75 L CA -0.462 54.355 54.840 -0.038 0.000 0.985 75 L CB 1.472 43.500 42.059 -0.053 0.000 1.433 75 L HN 0.959 nan 8.230 nan 0.000 0.447 76 N N 4.589 123.280 118.700 -0.015 0.000 2.518 76 N HA 0.321 5.061 4.740 -0.000 0.000 0.283 76 N C 0.757 176.268 175.510 0.002 0.000 1.119 76 N CA 0.706 53.756 53.050 0.000 0.000 0.983 76 N CB 0.919 39.413 38.487 0.011 0.000 1.139 76 N HN 0.806 nan 8.380 nan 0.000 0.465 77 N N 2.090 120.799 118.700 0.014 0.000 1.866 77 N HA -0.326 4.414 4.740 -0.000 0.000 0.151 77 N C 0.423 175.958 175.510 0.042 0.000 0.464 77 N CA 2.577 55.644 53.050 0.028 0.000 1.302 77 N CB -1.462 37.042 38.487 0.029 0.000 1.343 77 N HN 0.710 nan 8.380 nan 0.000 0.418 78 G N -0.445 108.383 108.800 0.048 0.000 3.443 78 G HA2 0.279 4.239 3.960 -0.000 0.000 0.252 78 G HA3 0.279 4.239 3.960 -0.000 0.000 0.252 78 G C 0.317 175.190 174.900 -0.046 0.000 1.015 78 G CA 1.023 46.156 45.100 0.055 0.000 0.891 78 G HN 0.765 nan 8.290 nan 0.000 0.510 79 T N 0.071 114.608 114.554 -0.028 0.000 2.735 79 T HA 0.661 5.011 4.350 -0.000 0.000 0.262 79 T C -0.277 174.383 174.700 -0.068 0.000 0.955 79 T CA -0.591 61.478 62.100 -0.052 0.000 1.022 79 T CB 0.568 69.420 68.868 -0.026 0.000 1.455 79 T HN -0.017 nan 8.240 nan 0.000 0.583 80 L N 2.073 123.245 121.223 -0.085 0.000 2.418 80 L HA 0.378 4.718 4.340 -0.000 0.000 0.265 80 L C 1.605 178.427 176.870 -0.080 0.000 1.143 80 L CA -0.637 54.134 54.840 -0.115 0.000 0.809 80 L CB 0.484 42.439 42.059 -0.174 0.000 1.124 80 L HN 0.662 nan 8.230 nan 0.000 0.456 81 Q N 0.838 120.589 119.800 -0.083 0.000 2.135 81 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 81 Q C -0.078 176.004 176.000 0.136 0.000 0.981 81 Q CA 1.554 57.382 55.803 0.042 0.000 0.856 81 Q CB 0.066 28.876 28.738 0.120 0.000 0.902 81 Q HN 0.717 nan 8.270 nan 0.000 0.425 82 H N -5.228 113.813 119.070 -0.048 0.000 2.904 82 H HA 0.272 4.828 4.556 -0.000 0.000 0.290 82 H C -3.016 172.257 175.328 -0.091 0.000 1.437 82 H CA -1.930 54.087 56.048 -0.052 0.000 1.147 82 H CB 0.315 30.058 29.762 -0.031 0.000 1.824 82 H HN -0.235 nan 8.280 nan 0.000 0.505 83 P HA 0.113 nan 4.420 nan 0.000 0.271 83 P C 0.313 177.499 177.300 -0.190 0.000 1.233 83 P CA 0.095 63.070 63.100 -0.208 0.000 0.764 83 P CB 1.257 32.879 31.700 -0.130 0.000 0.825 84 V N 1.155 120.877 119.914 -0.320 0.000 3.240 84 V HA 0.738 4.858 4.120 -0.000 0.000 0.306 84 V C -0.350 175.645 176.094 -0.165 0.000 1.227 84 V CA -1.065 61.117 62.300 -0.196 0.000 1.047 84 V CB 1.799 33.490 31.823 -0.221 0.000 1.203 84 V HN 0.461 nan 8.190 nan 0.000 0.471 85 K N 0.172 120.545 120.400 -0.045 0.000 2.762 85 K HA 0.567 4.887 4.320 -0.000 0.000 0.272 85 K C -0.378 176.241 176.600 0.031 0.000 1.093 85 K CA 0.108 56.417 56.287 0.038 0.000 1.048 85 K CB 0.790 33.389 32.500 0.164 0.000 1.304 85 K HN 1.333 nan 8.250 nan 0.000 0.511 86 G N 1.499 110.300 108.800 0.000 0.000 2.425 86 G HA2 0.628 4.588 3.960 -0.000 0.000 0.302 86 G HA3 0.628 4.588 3.960 -0.000 0.000 0.302 86 G C -1.276 173.642 174.900 0.031 0.000 1.159 86 G CA -0.513 44.590 45.100 0.006 0.000 0.865 86 G HN 0.367 nan 8.290 nan 0.000 0.515 87 V N 1.434 121.376 119.914 0.047 0.000 3.120 87 V HA 0.761 4.881 4.120 -0.000 0.000 0.303 87 V C -1.787 174.369 176.094 0.104 0.000 1.238 87 V CA -0.811 61.528 62.300 0.065 0.000 1.008 87 V CB 2.355 34.213 31.823 0.058 0.000 1.064 87 V HN 1.081 nan 8.190 nan 0.000 0.434 88 H N 3.233 122.295 119.070 -0.014 0.000 3.129 88 H HA 0.386 4.942 4.556 -0.000 0.000 0.342 88 H C 0.228 175.547 175.328 -0.015 0.000 1.092 88 H CA 0.780 56.816 56.048 -0.021 0.000 1.310 88 H CB 2.345 32.080 29.762 -0.045 0.000 1.932 88 H HN 0.983 nan 8.280 nan 0.000 0.507 89 T N 3.107 117.533 114.554 -0.212 0.000 13.799 89 T HA -0.278 4.072 4.350 -0.000 0.000 0.419 89 T C 1.053 175.746 174.700 -0.012 0.000 1.441 89 T CA 2.523 64.588 62.100 -0.059 0.000 2.344 89 T CB -1.553 67.381 68.868 0.110 0.000 2.779 89 T HN 0.853 nan 8.240 nan 0.000 0.440 90 G N 0.498 109.319 108.800 0.035 0.000 4.299 90 G HA2 0.481 4.441 3.960 -0.000 0.000 0.290 90 G HA3 0.481 4.441 3.960 -0.000 0.000 0.290 90 G C -0.272 174.660 174.900 0.054 0.000 1.019 90 G CA 0.535 45.656 45.100 0.035 0.000 0.790 90 G HN 0.640 nan 8.290 nan 0.000 0.452 91 S N 1.898 117.637 115.700 0.064 0.000 2.434 91 S HA 0.413 4.883 4.470 -0.000 0.000 0.318 91 S C -0.085 174.558 174.600 0.071 0.000 1.062 91 S CA -0.724 57.513 58.200 0.062 0.000 1.116 91 S CB 0.917 64.144 63.200 0.045 0.000 0.977 91 S HN 0.237 nan 8.310 nan 0.000 0.480 92 R N 2.623 123.187 120.500 0.107 0.000 2.205 92 R HA 0.388 4.728 4.340 -0.000 0.000 0.342 92 R C -0.610 175.734 176.300 0.074 0.000 1.058 92 R CA -0.325 55.866 56.100 0.150 0.000 0.904 92 R CB 0.079 30.547 30.300 0.281 0.000 1.089 92 R HN 0.322 nan 8.270 nan 0.000 0.471 93 V N 3.505 123.438 119.914 0.032 0.000 2.732 93 V HA 0.501 4.621 4.120 -0.000 0.000 0.310 93 V C -0.449 175.673 176.094 0.047 0.000 1.053 93 V CA -0.898 61.376 62.300 -0.044 0.000 0.957 93 V CB 1.823 33.614 31.823 -0.053 0.000 1.018 93 V HN 0.622 nan 8.190 nan 0.000 0.452 94 F N 4.187 124.028 119.950 -0.182 0.000 2.716 94 F HA 0.691 5.218 4.527 -0.000 0.000 0.354 94 F C -0.520 175.223 175.800 -0.095 0.000 1.168 94 F CA -0.574 57.364 58.000 -0.102 0.000 1.045 94 F CB 1.413 40.371 39.000 -0.070 0.000 1.311 94 F HN 0.430 nan 8.300 nan 0.000 0.477 95 M N 4.957 124.232 119.600 -0.542 0.000 2.233 95 M HA 0.402 4.882 4.480 -0.000 0.000 0.355 95 M C -0.843 175.049 176.300 -0.679 0.000 1.191 95 M CA 0.109 55.129 55.300 -0.466 0.000 1.101 95 M CB 1.447 33.869 32.600 -0.296 0.000 1.592 95 M HN 0.680 nan 8.290 nan 0.000 0.461 96 Q N 5.414 124.960 119.800 -0.423 0.000 2.271 96 Q HA 0.487 4.827 4.340 -0.000 0.000 0.268 96 Q C -2.674 173.244 176.000 -0.138 0.000 1.021 96 Q CA -1.954 53.666 55.803 -0.305 0.000 0.802 96 Q CB 2.411 31.031 28.738 -0.196 0.000 1.282 96 Q HN 0.300 nan 8.270 nan 0.000 0.431 97 P HA 0.112 nan 4.420 nan 0.000 0.271 97 P C -1.193 176.096 177.300 -0.019 0.000 1.226 97 P CA 0.226 63.292 63.100 -0.056 0.000 0.765 97 P CB 1.147 32.822 31.700 -0.042 0.000 0.835 98 A N 3.626 126.440 122.820 -0.010 0.000 2.299 98 A HA 0.610 4.930 4.320 -0.000 0.000 0.332 98 A C 0.606 178.198 177.584 0.014 0.000 1.131 98 A CA -0.452 51.590 52.037 0.008 0.000 0.844 98 A CB 0.538 19.545 19.000 0.011 0.000 1.251 98 A HN 0.620 nan 8.150 nan 0.000 0.486 99 S N 0.346 116.056 115.700 0.018 0.000 2.617 99 S HA 0.225 4.695 4.470 -0.000 0.000 0.259 99 S C -0.046 174.567 174.600 0.022 0.000 1.301 99 S CA -0.403 57.808 58.200 0.019 0.000 0.984 99 S CB 0.038 63.248 63.200 0.018 0.000 0.954 99 S HN 0.648 nan 8.310 nan 0.000 0.572 100 E N 0.242 120.454 120.200 0.021 0.000 2.376 100 E HA 0.375 4.725 4.350 -0.000 0.000 0.266 100 E C 1.158 177.767 176.600 0.015 0.000 1.009 100 E CA 0.655 57.068 56.400 0.021 0.000 0.902 100 E CB 0.341 30.050 29.700 0.015 0.000 0.972 100 E HN 1.007 nan 8.360 nan 0.000 0.439 101 G N 3.014 111.824 108.800 0.015 0.000 2.284 101 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.230 101 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.230 101 G C 1.224 176.132 174.900 0.014 0.000 1.021 101 G CA 0.346 45.452 45.100 0.009 0.000 0.619 101 G HN 0.539 nan 8.290 nan 0.000 0.510 102 T N 1.487 116.052 114.554 0.019 0.000 2.869 102 T HA 0.308 4.658 4.350 -0.000 0.000 0.270 102 T C 2.104 176.816 174.700 0.020 0.000 1.082 102 T CA 2.037 64.148 62.100 0.019 0.000 1.123 102 T CB -0.678 68.201 68.868 0.020 0.000 0.856 102 T HN 2.310 nan 8.240 nan 0.000 0.499 103 G N 1.052 109.868 108.800 0.027 0.000 2.796 103 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.226 103 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.226 103 G C -0.371 174.546 174.900 0.028 0.000 1.381 103 G CA -0.286 44.833 45.100 0.032 0.000 0.867 103 G HN 0.649 nan 8.290 nan 0.000 0.552 104 I N 0.599 121.185 120.570 0.027 0.000 2.291 104 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 104 I C 0.199 176.319 176.117 0.005 0.000 1.050 104 I CA -1.120 60.187 61.300 0.011 0.000 1.245 104 I CB 0.000 38.006 38.000 0.009 0.000 1.405 104 I HN 0.412 nan 8.210 nan 0.000 0.478 105 I N 8.691 129.262 120.570 0.002 0.000 2.361 105 I HA 0.556 4.726 4.170 -0.000 0.000 0.282 105 I C 0.068 176.182 176.117 -0.005 0.000 1.075 105 I CA -0.143 61.159 61.300 0.003 0.000 1.205 105 I CB 0.687 38.694 38.000 0.011 0.000 1.406 105 I HN 0.617 nan 8.210 nan 0.000 0.481 106 A N 3.986 126.800 122.820 -0.010 0.000 2.527 106 A HA 0.881 5.200 4.320 -0.000 0.000 0.293 106 A C 0.285 177.860 177.584 -0.016 0.000 1.117 106 A CA -0.360 51.665 52.037 -0.020 0.000 0.723 106 A CB 1.118 20.099 19.000 -0.032 0.000 1.313 106 A HN 0.605 nan 8.150 nan 0.000 0.411 107 G N 0.185 108.972 108.800 -0.022 0.000 2.597 107 G HA2 0.403 4.363 3.960 -0.000 0.000 0.194 107 G HA3 0.403 4.363 3.960 -0.000 0.000 0.194 107 G C 1.030 175.923 174.900 -0.012 0.000 1.625 107 G CA 0.557 45.648 45.100 -0.015 0.000 1.050 107 G HN 1.348 nan 8.290 nan 0.000 0.531 108 G N -0.302 108.492 108.800 -0.009 0.000 2.713 108 G HA2 0.236 4.196 3.960 -0.000 0.000 0.170 108 G HA3 0.236 4.196 3.960 -0.000 0.000 0.170 108 G C 1.990 176.884 174.900 -0.010 0.000 1.724 108 G CA 1.852 46.949 45.100 -0.005 0.000 0.892 108 G HN 1.123 nan 8.290 nan 0.000 0.376 109 A N -0.746 122.068 122.820 -0.010 0.000 2.054 109 A HA -0.199 4.121 4.320 -0.000 0.000 0.223 109 A C 2.466 180.032 177.584 -0.030 0.000 1.169 109 A CA 2.446 54.473 52.037 -0.016 0.000 0.655 109 A CB -0.502 18.486 19.000 -0.020 0.000 0.812 109 A HN 0.416 nan 8.150 nan 0.000 0.462 110 M N -0.278 119.300 119.600 -0.037 0.000 2.605 110 M HA -0.272 4.208 4.480 -0.000 0.000 0.269 110 M C 2.421 178.697 176.300 -0.041 0.000 1.064 110 M CA 2.624 57.895 55.300 -0.048 0.000 1.078 110 M CB -1.286 31.285 32.600 -0.049 0.000 1.234 110 M HN 0.749 nan 8.290 nan 0.000 0.483 111 R N 0.566 121.048 120.500 -0.030 0.000 2.139 111 R HA -0.116 4.224 4.340 -0.000 0.000 0.243 111 R C 2.084 178.373 176.300 -0.020 0.000 1.145 111 R CA 1.878 57.964 56.100 -0.023 0.000 0.976 111 R CB -1.090 29.203 30.300 -0.013 0.000 0.866 111 R HN 0.369 nan 8.270 nan 0.000 0.449 112 A N 1.916 124.727 122.820 -0.015 0.000 1.859 112 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 112 A C 2.537 180.114 177.584 -0.011 0.000 1.198 112 A CA 2.454 54.486 52.037 -0.008 0.000 0.629 112 A CB -0.986 18.012 19.000 -0.002 0.000 0.830 112 A HN 0.398 nan 8.150 nan 0.000 0.446 113 V N -1.663 118.239 119.914 -0.020 0.000 2.453 113 V HA -0.098 4.022 4.120 -0.000 0.000 0.247 113 V C 2.223 178.295 176.094 -0.037 0.000 1.048 113 V CA 1.856 64.143 62.300 -0.022 0.000 1.049 113 V CB -0.721 31.080 31.823 -0.037 0.000 0.672 113 V HN 0.463 nan 8.190 nan 0.000 0.457 114 L N 0.331 121.524 121.223 -0.049 0.000 2.083 114 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 114 L C 3.007 179.836 176.870 -0.069 0.000 1.083 114 L CA 2.267 57.068 54.840 -0.066 0.000 0.752 114 L CB -0.651 41.368 42.059 -0.067 0.000 0.899 114 L HN 0.522 nan 8.230 nan 0.000 0.433 115 E N 0.705 120.880 120.200 -0.042 0.000 2.017 115 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 115 E C 2.093 178.675 176.600 -0.030 0.000 0.997 115 E CA 2.187 58.571 56.400 -0.027 0.000 0.804 115 E CB -0.103 29.597 29.700 0.001 0.000 0.757 115 E HN 0.381 nan 8.360 nan 0.000 0.448 116 V N -0.616 119.287 119.914 -0.018 0.000 2.867 116 V HA -0.018 4.102 4.120 -0.000 0.000 0.260 116 V C 2.378 178.456 176.094 -0.026 0.000 1.099 116 V CA 1.628 63.921 62.300 -0.011 0.000 1.122 116 V CB -1.096 30.727 31.823 0.001 0.000 0.708 116 V HN 0.308 nan 8.190 nan 0.000 0.490 117 A N 0.344 123.135 122.820 -0.048 0.000 2.119 117 A HA 0.418 4.738 4.320 -0.000 0.000 0.216 117 A C 2.170 179.697 177.584 -0.095 0.000 1.152 117 A CA 1.325 53.325 52.037 -0.061 0.000 0.708 117 A CB -0.590 18.368 19.000 -0.070 0.000 0.805 117 A HN 1.653 nan 8.150 nan 0.000 0.460 118 G N -2.123 106.592 108.800 -0.141 0.000 2.184 118 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.206 118 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.206 118 G C 0.091 174.663 174.900 -0.547 0.000 0.995 118 G CA -0.056 44.902 45.100 -0.237 0.000 0.651 118 G HN 0.781 nan 8.290 nan 0.000 0.511 119 V N 1.741 121.415 119.914 -0.399 0.000 2.583 119 V HA 0.498 4.618 4.120 -0.000 0.000 0.287 119 V C 1.242 177.070 176.094 -0.443 0.000 1.051 119 V CA -0.047 62.022 62.300 -0.384 0.000 1.010 119 V CB 1.313 33.025 31.823 -0.185 0.000 0.988 119 V HN 0.355 nan 8.190 nan 0.000 0.478 120 H N 1.791 120.849 119.070 -0.020 0.000 2.926 120 H HA 0.282 4.838 4.556 -0.000 0.000 0.249 120 H C -0.124 175.195 175.328 -0.015 0.000 0.963 120 H CA 0.010 56.049 56.048 -0.015 0.000 1.158 120 H CB 0.743 30.498 29.762 -0.011 0.000 1.445 120 H HN 0.527 nan 8.280 nan 0.000 0.452 121 N N 1.721 120.468 118.700 0.078 0.000 2.576 121 N HA 0.338 5.078 4.740 -0.000 0.000 0.269 121 N C -0.900 174.609 175.510 -0.000 0.000 1.058 121 N CA -0.112 52.962 53.050 0.040 0.000 0.860 121 N CB 2.906 41.421 38.487 0.046 0.000 1.249 121 N HN -0.030 nan 8.380 nan 0.000 0.525 122 V N -0.696 119.212 119.914 -0.011 0.000 2.752 122 V HA 0.459 4.579 4.120 -0.000 0.000 0.302 122 V C -0.406 175.675 176.094 -0.023 0.000 1.133 122 V CA -1.183 61.096 62.300 -0.034 0.000 0.919 122 V CB 1.414 33.197 31.823 -0.066 0.000 1.026 122 V HN 0.275 nan 8.190 nan 0.000 0.429 123 L N 1.720 122.935 121.223 -0.013 0.000 3.029 123 L HA 0.932 5.272 4.340 -0.000 0.000 0.231 123 L C 0.774 177.657 176.870 0.022 0.000 1.327 123 L CA -0.525 54.322 54.840 0.013 0.000 1.166 123 L CB -0.385 41.696 42.059 0.037 0.000 1.532 123 L HN 0.845 nan 8.230 nan 0.000 0.473 124 A N 0.958 123.764 122.820 -0.023 0.000 2.386 124 A HA 0.680 5.000 4.320 -0.000 0.000 0.248 124 A C 0.291 177.876 177.584 0.001 0.000 1.082 124 A CA -0.201 51.816 52.037 -0.034 0.000 0.789 124 A CB 0.654 19.590 19.000 -0.105 0.000 1.025 124 A HN 0.454 nan 8.150 nan 0.000 0.490 125 K N 0.585 120.998 120.400 0.021 0.000 2.581 125 K HA 0.637 4.957 4.320 -0.000 0.000 0.249 125 K C -1.063 175.326 176.600 -0.351 0.000 0.966 125 K CA 0.323 56.554 56.287 -0.093 0.000 0.811 125 K CB 1.358 33.841 32.500 -0.028 0.000 1.223 125 K HN 1.067 nan 8.250 nan 0.000 0.438 126 A N 4.070 126.671 122.820 -0.366 0.000 2.340 126 A HA 0.835 5.155 4.320 -0.000 0.000 0.331 126 A C -1.308 176.010 177.584 -0.443 0.000 1.140 126 A CA -0.646 51.098 52.037 -0.488 0.000 0.801 126 A CB 0.362 19.245 19.000 -0.194 0.000 1.234 126 A HN 0.713 nan 8.150 nan 0.000 0.469 127 Y N -0.422 119.899 120.300 0.035 0.000 2.698 127 Y HA 0.823 5.373 4.550 -0.000 0.000 0.332 127 Y C 1.048 176.958 175.900 0.017 0.000 1.119 127 Y CA -0.664 57.448 58.100 0.019 0.000 1.109 127 Y CB 0.642 39.107 38.460 0.008 0.000 1.308 127 Y HN 1.603 nan 8.280 nan 0.000 0.499 128 G N 0.431 109.365 108.800 0.223 0.000 2.947 128 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 128 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 128 G C -0.408 174.541 174.900 0.082 0.000 1.481 128 G CA -0.178 44.996 45.100 0.124 0.000 1.006 128 G HN 0.987 nan 8.290 nan 0.000 0.561 129 S N 0.988 116.728 115.700 0.067 0.000 2.545 129 S HA 0.545 5.015 4.470 -0.000 0.000 0.275 129 S C 1.547 176.173 174.600 0.043 0.000 1.299 129 S CA 1.067 59.296 58.200 0.049 0.000 1.048 129 S CB 1.127 64.353 63.200 0.044 0.000 0.938 129 S HN 1.703 nan 8.310 nan 0.000 0.496 130 T N 1.385 115.961 114.554 0.037 0.000 3.069 130 T HA 0.167 4.517 4.350 -0.000 0.000 0.252 130 T C 0.519 175.234 174.700 0.025 0.000 1.053 130 T CA -0.295 61.822 62.100 0.028 0.000 0.964 130 T CB -0.646 68.240 68.868 0.029 0.000 1.005 130 T HN 0.646 nan 8.240 nan 0.000 0.532 131 N N 3.913 122.631 118.700 0.030 0.000 2.359 131 N HA 0.036 4.776 4.740 -0.000 0.000 0.261 131 N C -0.867 174.660 175.510 0.027 0.000 1.267 131 N CA -1.010 52.060 53.050 0.034 0.000 0.864 131 N CB 0.885 39.394 38.487 0.038 0.000 1.063 131 N HN 0.032 nan 8.380 nan 0.000 0.474 132 P HA -0.183 nan 4.420 nan 0.000 0.213 132 P C 1.325 178.641 177.300 0.028 0.000 1.170 132 P CA 1.281 64.398 63.100 0.030 0.000 0.893 132 P CB 0.017 31.747 31.700 0.049 0.000 0.784 133 I N 0.348 120.966 120.570 0.080 0.000 2.285 133 I HA -0.283 3.887 4.170 -0.000 0.000 0.253 133 I C 2.277 178.377 176.117 -0.029 0.000 1.104 133 I CA 1.716 63.073 61.300 0.095 0.000 1.372 133 I CB -1.051 37.017 38.000 0.113 0.000 1.057 133 I HN 0.048 nan 8.210 nan 0.000 0.431 134 N N -0.534 118.144 118.700 -0.036 0.000 2.428 134 N HA 0.063 4.803 4.740 -0.000 0.000 0.181 134 N C 2.041 177.489 175.510 -0.102 0.000 1.028 134 N CA 0.815 53.822 53.050 -0.073 0.000 0.877 134 N CB -0.135 38.375 38.487 0.039 0.000 1.064 134 N HN 0.137 nan 8.380 nan 0.000 0.434 135 V N 1.965 121.846 119.914 -0.054 0.000 2.250 135 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 135 V C 2.515 178.537 176.094 -0.120 0.000 1.065 135 V CA 1.866 64.130 62.300 -0.060 0.000 1.039 135 V CB -0.746 31.054 31.823 -0.038 0.000 0.647 135 V HN 0.130 nan 8.190 nan 0.000 0.446 136 V N 0.095 119.918 119.914 -0.152 0.000 2.252 136 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 136 V C 2.591 178.462 176.094 -0.372 0.000 1.056 136 V CA 2.848 65.015 62.300 -0.221 0.000 1.022 136 V CB -0.620 31.078 31.823 -0.209 0.000 0.641 136 V HN 0.570 nan 8.190 nan 0.000 0.445 137 R N -0.549 119.629 120.500 -0.537 0.000 2.159 137 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 137 R C 2.130 178.215 176.300 -0.359 0.000 1.131 137 R CA 1.618 57.311 56.100 -0.678 0.000 0.982 137 R CB -0.441 29.377 30.300 -0.804 0.000 0.868 137 R HN 0.682 nan 8.270 nan 0.000 0.453 138 A N -0.429 122.262 122.820 -0.214 0.000 1.855 138 A HA -0.057 4.263 4.320 -0.000 0.000 0.213 138 A C 2.094 179.621 177.584 -0.095 0.000 1.195 138 A CA 1.590 53.578 52.037 -0.081 0.000 0.610 138 A CB -0.784 18.202 19.000 -0.023 0.000 0.837 138 A HN 0.380 nan 8.150 nan 0.000 0.444 139 T N 0.919 115.403 114.554 -0.117 0.000 2.624 139 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 139 T C 1.804 176.438 174.700 -0.109 0.000 1.041 139 T CA 1.852 63.886 62.100 -0.109 0.000 1.159 139 T CB -0.584 68.218 68.868 -0.110 0.000 0.863 139 T HN 0.388 nan 8.240 nan 0.000 0.434 140 I N 1.448 121.937 120.570 -0.135 0.000 2.091 140 I HA -0.243 3.927 4.170 -0.000 0.000 0.239 140 I C 2.727 178.799 176.117 -0.075 0.000 1.061 140 I CA 1.816 63.053 61.300 -0.105 0.000 1.317 140 I CB -0.505 37.411 38.000 -0.139 0.000 1.031 140 I HN 0.377 nan 8.210 nan 0.000 0.401 141 D N 1.112 121.466 120.400 -0.077 0.000 2.127 141 D HA -0.224 4.416 4.640 -0.000 0.000 0.190 141 D C 2.128 178.407 176.300 -0.034 0.000 1.000 141 D CA 2.201 56.181 54.000 -0.033 0.000 0.839 141 D CB -0.369 40.426 40.800 -0.007 0.000 0.955 141 D HN 0.382 nan 8.370 nan 0.000 0.446 142 G N 1.296 110.067 108.800 -0.048 0.000 2.469 142 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 142 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 142 G C 2.098 176.947 174.900 -0.086 0.000 1.150 142 G CA 0.727 45.791 45.100 -0.061 0.000 0.763 142 G HN 0.386 nan 8.290 nan 0.000 0.561 143 L N 0.330 121.499 121.223 -0.090 0.000 2.127 143 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 143 L C 2.792 179.616 176.870 -0.078 0.000 1.089 143 L CA 1.381 56.162 54.840 -0.098 0.000 0.757 143 L CB -0.271 41.738 42.059 -0.084 0.000 0.899 143 L HN 0.424 nan 8.230 nan 0.000 0.434 144 E N -0.878 119.292 120.200 -0.050 0.000 2.427 144 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 144 E C 1.485 178.072 176.600 -0.022 0.000 1.028 144 E CA 0.169 56.553 56.400 -0.028 0.000 0.864 144 E CB 0.012 29.707 29.700 -0.008 0.000 0.813 144 E HN 0.525 nan 8.360 nan 0.000 0.514 145 N N 1.660 120.339 118.700 -0.035 0.000 2.173 145 N HA -0.034 4.706 4.740 -0.000 0.000 0.184 145 N C 1.129 176.633 175.510 -0.009 0.000 1.025 145 N CA 0.526 53.568 53.050 -0.014 0.000 0.852 145 N CB -0.157 38.322 38.487 -0.013 0.000 0.998 145 N HN 0.288 nan 8.380 nan 0.000 0.427 146 M N 2.449 121.980 119.600 -0.114 0.000 2.751 146 M HA 0.023 4.503 4.480 -0.000 0.000 0.374 146 M C -0.981 175.346 176.300 0.045 0.000 1.801 146 M CA 0.004 55.179 55.300 -0.208 0.000 1.188 146 M CB -1.061 31.282 32.600 -0.428 0.000 2.134 146 M HN -0.033 nan 8.290 nan 0.000 0.470 147 N N 2.531 121.373 118.700 0.236 0.000 2.520 147 N HA 0.287 5.027 4.740 -0.000 0.000 0.273 147 N C -0.050 175.541 175.510 0.135 0.000 1.155 147 N CA -0.478 52.656 53.050 0.141 0.000 0.967 147 N CB 0.867 39.415 38.487 0.103 0.000 1.092 147 N HN 0.762 nan 8.380 nan 0.000 0.457 148 S N 2.111 117.852 115.700 0.069 0.000 2.550 148 S HA -0.009 4.461 4.470 -0.000 0.000 0.285 148 S C -1.034 173.595 174.600 0.048 0.000 1.326 148 S CA -0.792 57.439 58.200 0.051 0.000 1.037 148 S CB 0.433 63.650 63.200 0.028 0.000 0.838 148 S HN 0.626 nan 8.310 nan 0.000 0.519 149 P HA -0.150 nan 4.420 nan 0.000 0.217 149 P C 1.113 178.418 177.300 0.008 0.000 1.150 149 P CA 1.444 64.558 63.100 0.022 0.000 0.832 149 P CB -0.089 31.625 31.700 0.023 0.000 0.787 150 E N -1.425 118.781 120.200 0.011 0.000 2.442 150 E HA -0.010 4.339 4.350 -0.000 0.000 0.195 150 E C 1.866 178.469 176.600 0.006 0.000 1.030 150 E CA 0.211 56.615 56.400 0.006 0.000 0.869 150 E CB -0.780 28.924 29.700 0.007 0.000 0.857 150 E HN 0.083 nan 8.360 nan 0.000 0.505 151 M N 1.591 121.197 119.600 0.011 0.000 2.159 151 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 151 M C 2.141 178.444 176.300 0.005 0.000 1.063 151 M CA 0.744 56.050 55.300 0.011 0.000 1.110 151 M CB -0.552 32.060 32.600 0.020 0.000 1.374 151 M HN 0.011 nan 8.290 nan 0.000 0.411 152 V N 0.386 120.299 119.914 -0.002 0.000 2.287 152 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 152 V C 2.611 178.700 176.094 -0.008 0.000 1.053 152 V CA 1.939 64.232 62.300 -0.012 0.000 1.027 152 V CB -1.759 30.046 31.823 -0.029 0.000 0.646 152 V HN 0.544 nan 8.190 nan 0.000 0.447 153 A N -0.100 122.716 122.820 -0.007 0.000 1.972 153 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 153 A C 2.420 180.003 177.584 -0.002 0.000 1.169 153 A CA 1.975 54.009 52.037 -0.005 0.000 0.635 153 A CB -0.707 18.291 19.000 -0.003 0.000 0.810 153 A HN 0.588 nan 8.150 nan 0.000 0.446 154 A N 0.143 122.964 122.820 0.001 0.000 1.877 154 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 154 A C 2.090 179.675 177.584 0.002 0.000 1.186 154 A CA 1.898 53.937 52.037 0.002 0.000 0.620 154 A CB -0.456 18.547 19.000 0.005 0.000 0.822 154 A HN 0.551 nan 8.150 nan 0.000 0.443 155 K N -0.147 120.254 120.400 0.002 0.000 1.991 155 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 155 K C 1.888 178.488 176.600 0.000 0.000 1.049 155 K CA 1.883 58.171 56.287 0.002 0.000 0.932 155 K CB -0.210 32.290 32.500 0.001 0.000 0.717 155 K HN 0.725 nan 8.250 nan 0.000 0.441 156 R N -1.020 119.479 120.500 -0.002 0.000 2.261 156 R HA 0.439 4.779 4.340 -0.000 0.000 0.116 156 R C 1.537 177.836 176.300 -0.002 0.000 1.533 156 R CA -0.204 55.895 56.100 -0.002 0.000 1.423 156 R CB -0.999 29.299 30.300 -0.004 0.000 1.225 156 R HN 0.168 nan 8.270 nan 0.000 0.476 157 G N 0.843 109.641 108.800 -0.003 0.000 2.952 157 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.346 157 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.346 157 G C -0.359 174.540 174.900 -0.001 0.000 1.191 157 G CA 1.443 46.541 45.100 -0.002 0.000 0.961 157 G HN 0.750 nan 8.290 nan 0.000 0.588 158 K N 0.000 120.400 120.400 -0.001 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.287 56.287 0.000 0.000 0.838 158 K CB 0.000 32.500 32.500 0.000 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543