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 6msf_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.055 52.037 0.029 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 S N 0.223 115.951 115.700 0.048 0.000 4.420 2 S HA -0.011 4.459 4.470 -0.000 0.000 0.128 2 S C 0.037 174.694 174.600 0.095 0.000 0.793 2 S CA 0.568 58.803 58.200 0.059 0.000 0.941 2 S CB -1.752 61.470 63.200 0.036 0.000 0.526 2 S HN 1.461 nan 8.310 nan 0.000 0.825 3 N N 2.016 120.793 118.700 0.128 0.000 2.467 3 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 3 N C 0.514 176.225 175.510 0.335 0.000 1.106 3 N CA -0.082 53.074 53.050 0.177 0.000 0.892 3 N CB -0.012 38.564 38.487 0.147 0.000 0.969 3 N HN 0.485 nan 8.380 nan 0.000 0.454 4 F N 4.090 124.093 119.950 0.088 0.000 2.677 4 F HA 0.132 4.659 4.527 -0.000 0.000 0.358 4 F C 0.471 176.336 175.800 0.108 0.000 1.266 4 F CA -0.681 57.361 58.000 0.071 0.000 1.262 4 F CB -1.245 37.648 39.000 -0.179 0.000 1.684 4 F HN -0.011 nan 8.300 nan 0.000 0.671 5 T N 0.876 115.676 114.554 0.410 0.000 2.907 5 T HA 0.444 4.793 4.350 -0.000 0.000 0.290 5 T C -0.393 174.615 174.700 0.513 0.000 1.066 5 T CA -1.075 61.177 62.100 0.253 0.000 1.012 5 T CB 1.854 70.832 68.868 0.183 0.000 1.184 5 T HN 0.492 nan 8.240 nan 0.000 0.522 6 Q N 0.718 120.705 119.800 0.312 0.000 2.417 6 Q HA 0.545 4.885 4.340 -0.000 0.000 0.241 6 Q C -0.968 175.248 176.000 0.359 0.000 1.008 6 Q CA -0.691 55.311 55.803 0.332 0.000 0.901 6 Q CB 0.347 29.160 28.738 0.125 0.000 1.259 6 Q HN 0.782 nan 8.270 nan 0.000 0.489 7 F N -2.093 117.873 119.950 0.027 0.000 2.741 7 F HA 0.575 5.102 4.527 -0.000 0.000 0.313 7 F C -1.825 173.926 175.800 -0.083 0.000 1.153 7 F CA -1.500 56.472 58.000 -0.047 0.000 0.931 7 F CB 0.754 39.696 39.000 -0.097 0.000 1.335 7 F HN 0.257 nan 8.300 nan 0.000 0.460 8 V N 3.169 123.118 119.914 0.059 0.000 2.408 8 V HA 0.158 4.278 4.120 -0.000 0.000 0.267 8 V C 0.572 176.630 176.094 -0.060 0.000 1.047 8 V CA -0.154 62.100 62.300 -0.077 0.000 0.937 8 V CB 0.709 32.522 31.823 -0.017 0.000 0.999 8 V HN 0.886 nan 8.190 nan 0.000 0.472 9 L N 6.520 127.580 121.223 -0.271 0.000 2.145 9 L HA 0.254 4.594 4.340 -0.000 0.000 0.201 9 L C 0.774 177.573 176.870 -0.119 0.000 1.075 9 L CA 1.736 56.461 54.840 -0.191 0.000 0.773 9 L CB 0.475 42.325 42.059 -0.349 0.000 0.936 9 L HN 0.430 nan 8.230 nan 0.000 0.451 10 V N 1.405 121.199 119.914 -0.199 0.000 2.334 10 V HA 0.285 4.404 4.120 -0.000 0.000 0.281 10 V C -1.039 174.996 176.094 -0.099 0.000 1.016 10 V CA -0.818 61.401 62.300 -0.135 0.000 0.832 10 V CB 1.034 32.743 31.823 -0.191 0.000 0.999 10 V HN 0.162 nan 8.190 nan 0.000 0.439 11 D N 4.164 124.534 120.400 -0.050 0.000 2.411 11 D HA 0.185 4.825 4.640 -0.000 0.000 0.225 11 D C 0.481 176.765 176.300 -0.026 0.000 1.156 11 D CA -0.064 53.915 54.000 -0.036 0.000 0.874 11 D CB 0.646 41.435 40.800 -0.018 0.000 1.034 11 D HN 0.363 nan 8.370 nan 0.000 0.502 12 N N 2.509 121.191 118.700 -0.031 0.000 2.279 12 N HA 0.220 4.960 4.740 -0.000 0.000 0.226 12 N C 0.333 175.835 175.510 -0.014 0.000 1.126 12 N CA 0.194 53.233 53.050 -0.018 0.000 0.846 12 N CB 0.621 39.096 38.487 -0.019 0.000 1.050 12 N HN 0.660 nan 8.380 nan 0.000 0.502 13 G N 0.137 108.928 108.800 -0.014 0.000 2.470 13 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.286 13 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.286 13 G C 1.064 175.957 174.900 -0.012 0.000 1.115 13 G CA 0.395 45.489 45.100 -0.011 0.000 1.122 13 G HN 0.589 nan 8.290 nan 0.000 0.522 14 G N -0.495 108.296 108.800 -0.015 0.000 2.746 14 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.236 14 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.236 14 G C 0.988 175.878 174.900 -0.017 0.000 1.172 14 G CA 1.668 46.758 45.100 -0.015 0.000 0.736 14 G HN 2.119 nan 8.290 nan 0.000 0.519 15 T N 0.600 115.146 114.554 -0.014 0.000 2.801 15 T HA 0.580 4.930 4.350 -0.000 0.000 0.306 15 T C 0.937 175.628 174.700 -0.015 0.000 1.020 15 T CA 1.335 63.427 62.100 -0.013 0.000 0.948 15 T CB 0.174 69.037 68.868 -0.008 0.000 0.962 15 T HN 2.145 nan 8.240 nan 0.000 0.465 16 G N 4.199 112.986 108.800 -0.020 0.000 2.131 16 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.201 16 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.201 16 G C -0.334 174.541 174.900 -0.041 0.000 1.000 16 G CA -0.538 44.549 45.100 -0.022 0.000 0.680 16 G HN 0.668 nan 8.290 nan 0.000 0.514 17 D N -0.223 120.145 120.400 -0.053 0.000 2.341 17 D HA 0.483 5.123 4.640 -0.000 0.000 0.245 17 D C 0.540 176.762 176.300 -0.129 0.000 1.106 17 D CA 0.057 54.007 54.000 -0.083 0.000 0.905 17 D CB 1.827 42.586 40.800 -0.069 0.000 1.202 17 D HN 0.138 nan 8.370 nan 0.000 0.426 18 V N 2.130 121.920 119.914 -0.207 0.000 2.357 18 V HA 0.316 4.436 4.120 -0.000 0.000 0.284 18 V C 0.444 176.347 176.094 -0.318 0.000 1.018 18 V CA -0.443 61.661 62.300 -0.328 0.000 0.841 18 V CB 1.646 33.075 31.823 -0.656 0.000 0.991 18 V HN 0.458 nan 8.190 nan 0.000 0.437 19 T N 4.653 119.055 114.554 -0.254 0.000 2.855 19 T HA 0.656 5.006 4.350 -0.000 0.000 0.281 19 T C -0.358 174.185 174.700 -0.262 0.000 1.007 19 T CA -0.371 61.581 62.100 -0.248 0.000 1.009 19 T CB 1.672 70.456 68.868 -0.141 0.000 0.983 19 T HN 0.670 nan 8.240 nan 0.000 0.455 20 V N 0.372 120.061 119.914 -0.375 0.000 2.680 20 V HA 1.039 5.159 4.120 -0.000 0.000 0.309 20 V C -0.381 175.681 176.094 -0.053 0.000 1.052 20 V CA -1.162 60.996 62.300 -0.236 0.000 0.908 20 V CB 1.262 32.872 31.823 -0.355 0.000 1.001 20 V HN 1.050 nan 8.190 nan 0.000 0.431 21 A N 4.014 126.915 122.820 0.135 0.000 2.454 21 A HA 1.002 5.322 4.320 -0.000 0.000 0.302 21 A C -3.069 174.596 177.584 0.135 0.000 1.079 21 A CA -2.223 49.930 52.037 0.193 0.000 0.731 21 A CB 1.761 20.786 19.000 0.041 0.000 1.299 21 A HN 0.729 nan 8.150 nan 0.000 0.413 22 P HA 0.019 nan 4.420 nan 0.000 0.260 22 P C 0.502 177.666 177.300 -0.226 0.000 1.172 22 P CA 0.893 63.638 63.100 -0.592 0.000 0.760 22 P CB 0.647 31.577 31.700 -1.283 0.000 0.773 23 S N 0.748 116.413 115.700 -0.058 0.000 2.679 23 S HA 0.231 4.701 4.470 -0.000 0.000 0.258 23 S C 0.356 174.998 174.600 0.069 0.000 1.068 23 S CA -0.163 58.048 58.200 0.019 0.000 1.115 23 S CB 0.131 63.372 63.200 0.069 0.000 1.078 23 S HN 0.445 nan 8.310 nan 0.000 0.603 24 N N -0.465 118.324 118.700 0.149 0.000 2.935 24 N HA 0.419 5.159 4.740 -0.000 0.000 0.248 24 N C -2.074 173.627 175.510 0.319 0.000 1.276 24 N CA -0.560 52.600 53.050 0.183 0.000 0.906 24 N CB 1.367 39.924 38.487 0.116 0.000 1.564 24 N HN 0.062 nan 8.380 nan 0.000 0.500 25 F N 1.061 121.047 119.950 0.060 0.000 2.901 25 F HA 0.543 5.070 4.527 0.000 0.000 0.329 25 F C 0.074 175.861 175.800 -0.022 0.000 1.185 25 F CA -0.223 57.777 58.000 -0.000 0.000 1.114 25 F CB 0.223 39.265 39.000 0.070 0.000 1.199 25 F HN 0.566 nan 8.300 nan 0.000 0.513 26 A N 1.267 124.068 122.820 -0.031 0.000 2.522 26 A HA 0.225 4.545 4.320 -0.000 0.000 0.256 26 A C 0.989 178.453 177.584 -0.201 0.000 1.086 26 A CA 0.682 52.668 52.037 -0.086 0.000 0.763 26 A CB -0.311 18.673 19.000 -0.027 0.000 1.024 26 A HN 0.554 nan 8.150 nan 0.000 0.502 27 N N 1.035 119.600 118.700 -0.224 0.000 2.818 27 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 27 N C 0.980 176.272 175.510 -0.363 0.000 1.108 27 N CA 1.895 54.806 53.050 -0.232 0.000 0.745 27 N CB -1.310 37.089 38.487 -0.148 0.000 1.104 27 N HN 2.065 nan 8.380 nan 0.000 0.557 28 G N -1.535 106.852 108.800 -0.689 0.000 2.212 28 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.266 28 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.266 28 G C 0.124 174.595 174.900 -0.715 0.000 0.978 28 G CA 0.514 45.091 45.100 -0.871 0.000 0.632 28 G HN 0.471 nan 8.290 nan 0.000 0.537 29 V N 1.885 121.496 119.914 -0.504 0.000 2.387 29 V HA 0.611 4.731 4.120 -0.000 0.000 0.260 29 V C 1.004 176.938 176.094 -0.266 0.000 1.054 29 V CA -0.135 62.001 62.300 -0.272 0.000 0.967 29 V CB 0.713 32.453 31.823 -0.137 0.000 1.036 29 V HN 0.969 nan 8.190 nan 0.000 0.481 30 A N 5.020 127.696 122.820 -0.241 0.000 2.401 30 A HA 0.579 4.899 4.320 -0.000 0.000 0.259 30 A C 0.145 177.624 177.584 -0.175 0.000 1.103 30 A CA -0.242 51.548 52.037 -0.411 0.000 0.789 30 A CB 0.429 18.894 19.000 -0.892 0.000 1.035 30 A HN 0.862 nan 8.150 nan 0.000 0.491 31 E N 2.380 122.534 120.200 -0.078 0.000 2.314 31 E HA 0.475 4.825 4.350 -0.000 0.000 0.272 31 E C -1.682 175.048 176.600 0.216 0.000 0.884 31 E CA -0.554 55.956 56.400 0.182 0.000 0.753 31 E CB 1.302 31.108 29.700 0.175 0.000 1.213 31 E HN 0.758 nan 8.360 nan 0.000 0.432 32 W N 5.141 126.609 121.300 0.279 0.000 2.936 32 W HA 0.576 5.236 4.660 -0.000 0.000 0.338 32 W C -0.217 176.362 176.519 0.100 0.000 1.121 32 W CA -0.842 56.616 57.345 0.189 0.000 1.209 32 W CB 1.772 31.339 29.460 0.177 0.000 1.420 32 W HN 0.483 nan 8.180 nan 0.000 0.516 33 I N -0.608 120.127 120.570 0.275 0.000 2.913 33 I HA 0.527 4.697 4.170 -0.000 0.000 0.302 33 I C 0.094 176.274 176.117 0.105 0.000 1.246 33 I CA -0.900 60.505 61.300 0.174 0.000 1.010 33 I CB 1.852 39.935 38.000 0.138 0.000 1.259 33 I HN 0.232 nan 8.210 nan 0.000 0.434 34 S N 1.824 117.585 115.700 0.103 0.000 2.624 34 S HA 0.266 4.736 4.470 -0.000 0.000 0.263 34 S C 0.375 175.008 174.600 0.054 0.000 1.287 34 S CA -0.486 57.747 58.200 0.055 0.000 0.990 34 S CB 1.383 64.655 63.200 0.120 0.000 0.950 34 S HN 0.767 nan 8.310 nan 0.000 0.561 35 S N 2.014 117.731 115.700 0.027 0.000 3.530 35 S HA 0.296 4.766 4.470 -0.000 0.000 0.279 35 S C -0.462 174.156 174.600 0.030 0.000 1.280 35 S CA -0.594 57.619 58.200 0.022 0.000 0.946 35 S CB -1.889 61.314 63.200 0.005 0.000 1.501 35 S HN 0.668 nan 8.310 nan 0.000 0.498 36 N N 0.696 119.418 118.700 0.037 0.000 3.039 36 N HA 0.256 4.996 4.740 -0.000 0.000 0.257 36 N C -1.198 174.323 175.510 0.018 0.000 1.497 36 N CA -0.689 52.379 53.050 0.029 0.000 0.861 36 N CB 1.690 40.205 38.487 0.046 0.000 1.479 36 N HN 0.542 nan 8.380 nan 0.000 0.547 37 S N -0.139 115.562 115.700 0.002 0.000 2.576 37 S HA 0.211 4.681 4.470 -0.000 0.000 0.276 37 S C 1.092 175.695 174.600 0.004 0.000 1.339 37 S CA -0.364 57.833 58.200 -0.004 0.000 1.039 37 S CB 1.217 64.402 63.200 -0.025 0.000 0.902 37 S HN 0.467 nan 8.310 nan 0.000 0.516 38 R N 1.121 121.629 120.500 0.013 0.000 2.193 38 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 38 R C 2.395 178.704 176.300 0.015 0.000 1.110 38 R CA 1.348 57.463 56.100 0.025 0.000 0.988 38 R CB -0.558 29.762 30.300 0.034 0.000 0.871 38 R HN 0.921 nan 8.270 nan 0.000 0.458 39 S N -0.035 115.663 115.700 -0.003 0.000 2.461 39 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 39 S C 1.528 176.105 174.600 -0.039 0.000 1.005 39 S CA 0.601 58.792 58.200 -0.015 0.000 0.942 39 S CB 0.230 63.409 63.200 -0.036 0.000 0.776 39 S HN 0.345 nan 8.310 nan 0.000 0.514 40 Q N 0.371 120.143 119.800 -0.046 0.000 2.189 40 Q HA 0.508 4.848 4.340 -0.000 0.000 0.223 40 Q C 0.508 176.476 176.000 -0.052 0.000 0.828 40 Q CA -0.020 55.744 55.803 -0.064 0.000 0.967 40 Q CB 0.970 29.665 28.738 -0.072 0.000 1.139 40 Q HN 0.657 nan 8.270 nan 0.000 0.497 41 A N 0.347 123.157 122.820 -0.016 0.000 2.327 41 A HA 0.331 4.651 4.320 -0.000 0.000 0.255 41 A C -0.993 176.590 177.584 -0.003 0.000 1.099 41 A CA -0.044 52.018 52.037 0.042 0.000 0.801 41 A CB 0.217 19.260 19.000 0.072 0.000 1.062 41 A HN 0.233 nan 8.150 nan 0.000 0.496 42 Y N 0.101 120.400 120.300 -0.002 0.000 2.335 42 Y HA 0.475 5.025 4.550 -0.000 0.000 0.339 42 Y C 0.464 176.378 175.900 0.023 0.000 0.987 42 Y CA 0.230 58.325 58.100 -0.009 0.000 1.140 42 Y CB 1.487 39.926 38.460 -0.035 0.000 1.173 42 Y HN 0.682 nan 8.280 nan 0.000 0.486 43 K N 2.469 122.968 120.400 0.164 0.000 2.259 43 K HA 0.835 5.155 4.320 -0.000 0.000 0.252 43 K C -1.875 174.850 176.600 0.208 0.000 0.936 43 K CA -0.698 55.700 56.287 0.184 0.000 0.810 43 K CB 1.450 34.041 32.500 0.152 0.000 1.143 43 K HN 0.455 nan 8.250 nan 0.000 0.427 44 V N 2.671 122.762 119.914 0.294 0.000 2.686 44 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 44 V C -0.839 175.558 176.094 0.505 0.000 1.065 44 V CA -0.705 61.793 62.300 0.329 0.000 0.894 44 V CB 1.914 33.887 31.823 0.249 0.000 1.004 44 V HN 1.027 nan 8.190 nan 0.000 0.424 45 T N 0.631 115.418 114.554 0.387 0.000 2.900 45 T HA 0.757 5.107 4.350 -0.000 0.000 0.295 45 T C -0.898 173.999 174.700 0.329 0.000 1.044 45 T CA -0.745 61.578 62.100 0.373 0.000 0.995 45 T CB 1.723 70.723 68.868 0.220 0.000 1.072 45 T HN 0.934 nan 8.240 nan 0.000 0.473 46 C N 2.553 122.045 119.300 0.320 0.000 2.985 46 C HA 0.939 5.399 4.460 -0.000 0.000 0.314 46 C C -0.905 174.173 174.990 0.146 0.000 1.215 46 C CA 0.238 59.411 59.018 0.259 0.000 1.414 46 C CB 0.744 28.698 27.740 0.358 0.000 1.842 46 C HN 1.574 nan 8.230 nan 0.000 0.477 47 S N 3.441 119.214 115.700 0.121 0.000 2.547 47 S HA 0.844 5.314 4.470 -0.000 0.000 0.270 47 S C -1.478 173.105 174.600 -0.027 0.000 1.150 47 S CA -0.556 57.656 58.200 0.020 0.000 0.850 47 S CB 1.163 64.342 63.200 -0.034 0.000 1.118 47 S HN 1.492 nan 8.310 nan 0.000 0.461 48 V N 1.279 121.108 119.914 -0.142 0.000 2.735 48 V HA 0.914 5.034 4.120 -0.000 0.000 0.310 48 V C -0.203 175.751 176.094 -0.233 0.000 1.061 48 V CA -0.910 61.188 62.300 -0.337 0.000 0.913 48 V CB 1.425 32.915 31.823 -0.556 0.000 1.005 48 V HN 1.269 nan 8.190 nan 0.000 0.428 49 R N 2.219 122.581 120.500 -0.231 0.000 2.710 49 R HA 0.636 4.976 4.340 -0.000 0.000 0.270 49 R C -1.309 174.902 176.300 -0.148 0.000 1.021 49 R CA -0.926 55.081 56.100 -0.154 0.000 0.889 49 R CB 2.146 32.381 30.300 -0.108 0.000 1.243 49 R HN 0.646 nan 8.270 nan 0.000 0.464 50 Q N 1.406 121.139 119.800 -0.113 0.000 2.406 50 Q HA 0.170 4.510 4.340 -0.000 0.000 0.242 50 Q C 0.124 176.079 176.000 -0.076 0.000 1.036 50 Q CA -0.091 55.653 55.803 -0.098 0.000 0.904 50 Q CB 1.314 30.000 28.738 -0.087 0.000 1.244 50 Q HN 0.812 nan 8.270 nan 0.000 0.478 51 S N 1.916 117.575 115.700 -0.068 0.000 2.402 51 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 51 S C 0.816 175.393 174.600 -0.039 0.000 1.021 51 S CA 0.689 58.860 58.200 -0.048 0.000 0.974 51 S CB -0.135 63.044 63.200 -0.037 0.000 0.800 51 S HN 0.673 nan 8.310 nan 0.000 0.484 52 S N -0.737 114.938 115.700 -0.043 0.000 2.752 52 S HA 0.798 5.268 4.470 -0.000 0.000 0.284 52 S C 0.775 175.348 174.600 -0.046 0.000 1.189 52 S CA -0.371 57.808 58.200 -0.035 0.000 0.835 52 S CB 0.788 63.976 63.200 -0.021 0.000 1.192 52 S HN 0.437 nan 8.310 nan 0.000 0.506 53 A N 0.239 123.037 122.820 -0.036 0.000 1.969 53 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 53 A C 1.999 179.539 177.584 -0.074 0.000 1.169 53 A CA 1.282 53.292 52.037 -0.045 0.000 0.635 53 A CB -0.774 18.213 19.000 -0.021 0.000 0.810 53 A HN 0.653 nan 8.150 nan 0.000 0.445 54 Q N -0.090 119.677 119.800 -0.056 0.000 2.302 54 Q HA 0.118 4.458 4.340 -0.000 0.000 0.202 54 Q C -0.204 175.727 176.000 -0.115 0.000 0.936 54 Q CA 0.492 56.247 55.803 -0.079 0.000 0.886 54 Q CB 0.043 28.792 28.738 0.019 0.000 0.986 54 Q HN 0.627 nan 8.270 nan 0.000 0.487 55 N N 0.352 119.007 118.700 -0.075 0.000 2.381 55 N HA 0.399 5.139 4.740 -0.000 0.000 0.294 55 N C -0.727 174.737 175.510 -0.077 0.000 1.216 55 N CA -0.477 52.534 53.050 -0.066 0.000 0.803 55 N CB 1.940 40.412 38.487 -0.025 0.000 1.372 55 N HN -0.111 nan 8.380 nan 0.000 0.500 56 R N 0.266 120.725 120.500 -0.070 0.000 2.740 56 R HA 0.456 4.796 4.340 -0.000 0.000 0.282 56 R C -0.711 175.543 176.300 -0.077 0.000 0.969 56 R CA -0.660 55.380 56.100 -0.101 0.000 0.918 56 R CB 2.071 32.300 30.300 -0.118 0.000 1.175 56 R HN 0.422 nan 8.270 nan 0.000 0.464 57 K N 2.344 122.668 120.400 -0.127 0.000 2.507 57 K HA 0.281 4.601 4.320 -0.000 0.000 0.251 57 K C -1.708 174.820 176.600 -0.120 0.000 0.943 57 K CA -0.573 55.677 56.287 -0.061 0.000 0.794 57 K CB 1.233 33.715 32.500 -0.031 0.000 1.188 57 K HN 0.457 nan 8.250 nan 0.000 0.428 58 Y N 1.322 121.623 120.300 0.002 0.000 2.326 58 Y HA 0.240 4.790 4.550 -0.000 0.000 0.337 58 Y C 0.181 176.090 175.900 0.016 0.000 1.023 58 Y CA -0.099 58.006 58.100 0.009 0.000 1.143 58 Y CB 2.173 40.641 38.460 0.012 0.000 1.183 58 Y HN 0.368 nan 8.280 nan 0.000 0.485 59 T N 6.033 120.680 114.554 0.155 0.000 2.772 59 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 59 T C -0.481 174.300 174.700 0.135 0.000 0.994 59 T CA -0.449 61.718 62.100 0.112 0.000 0.951 59 T CB 0.046 68.951 68.868 0.061 0.000 0.933 59 T HN 0.360 nan 8.240 nan 0.000 0.447 60 I N 3.629 124.274 120.570 0.126 0.000 2.406 60 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 60 I C -0.072 176.115 176.117 0.116 0.000 0.999 60 I CA -0.787 60.590 61.300 0.128 0.000 1.124 60 I CB 1.759 39.819 38.000 0.099 0.000 1.289 60 I HN 0.279 nan 8.210 nan 0.000 0.441 61 K N 5.192 125.675 120.400 0.138 0.000 2.371 61 K HA 0.817 5.137 4.320 -0.000 0.000 0.251 61 K C -1.439 175.252 176.600 0.152 0.000 0.934 61 K CA -0.787 55.582 56.287 0.138 0.000 0.798 61 K CB 3.117 35.701 32.500 0.139 0.000 1.204 61 K HN 0.233 nan 8.250 nan 0.000 0.427 62 V N 1.868 121.864 119.914 0.136 0.000 2.789 62 V HA 0.342 4.462 4.120 -0.000 0.000 0.311 62 V C -0.922 175.224 176.094 0.087 0.000 1.073 62 V CA -0.877 61.496 62.300 0.122 0.000 0.921 62 V CB 2.101 33.985 31.823 0.102 0.000 1.009 62 V HN 0.745 nan 8.190 nan 0.000 0.426 63 E N 2.166 122.394 120.200 0.046 0.000 2.199 63 E HA 0.673 5.023 4.350 -0.000 0.000 0.265 63 E C -1.606 174.896 176.600 -0.162 0.000 0.882 63 E CA -0.518 55.821 56.400 -0.101 0.000 0.759 63 E CB 2.605 32.259 29.700 -0.077 0.000 1.148 63 E HN 0.434 nan 8.360 nan 0.000 0.412 64 V N 4.906 124.660 119.914 -0.267 0.000 2.540 64 V HA 0.395 4.515 4.120 -0.000 0.000 0.302 64 V C -2.205 173.647 176.094 -0.403 0.000 1.035 64 V CA -1.924 60.152 62.300 -0.373 0.000 0.873 64 V CB 1.711 33.425 31.823 -0.183 0.000 0.992 64 V HN 0.591 nan 8.190 nan 0.000 0.428 65 P HA 0.220 nan 4.420 nan 0.000 0.278 65 P C -0.970 176.251 177.300 -0.132 0.000 1.238 65 P CA -0.641 62.289 63.100 -0.282 0.000 0.794 65 P CB 1.133 32.649 31.700 -0.307 0.000 0.955 66 K N 2.312 122.735 120.400 0.040 0.000 2.312 66 K HA 0.199 4.519 4.320 -0.000 0.000 0.287 66 K C 0.428 177.148 176.600 0.200 0.000 1.062 66 K CA -0.398 55.939 56.287 0.083 0.000 0.934 66 K CB 0.441 32.964 32.500 0.038 0.000 1.027 66 K HN 0.136 nan 8.250 nan 0.000 0.478 67 V N 3.472 123.456 119.914 0.117 0.000 2.949 67 V HA 0.045 4.165 4.120 -0.000 0.000 0.245 67 V C 0.762 176.951 176.094 0.159 0.000 1.086 67 V CA 0.662 63.043 62.300 0.135 0.000 1.097 67 V CB -0.072 31.805 31.823 0.091 0.000 0.762 67 V HN 0.889 nan 8.190 nan 0.000 0.470 68 A N 1.273 124.163 122.820 0.115 0.000 2.545 68 A HA 0.317 4.637 4.320 -0.000 0.000 0.253 68 A C 1.389 179.074 177.584 0.169 0.000 1.074 68 A CA 0.945 53.039 52.037 0.095 0.000 0.760 68 A CB -0.736 18.284 19.000 0.032 0.000 1.005 68 A HN 1.462 nan 8.150 nan 0.000 0.506 69 T N -0.737 113.911 114.554 0.157 0.000 6.157 69 T HA -0.317 4.032 4.350 -0.000 0.000 0.281 69 T C 0.304 175.171 174.700 0.277 0.000 2.039 69 T CA 1.700 63.917 62.100 0.196 0.000 3.312 69 T CB -2.530 66.457 68.868 0.197 0.000 1.589 69 T HN 1.858 nan 8.240 nan 0.000 1.129 70 Q N 0.606 120.557 119.800 0.252 0.000 2.421 70 Q HA 0.409 4.749 4.340 -0.000 0.000 0.255 70 Q C -0.804 175.163 176.000 -0.055 0.000 1.013 70 Q CA 0.357 56.190 55.803 0.051 0.000 0.895 70 Q CB 0.712 29.487 28.738 0.061 0.000 1.271 70 Q HN 0.448 nan 8.270 nan 0.000 0.460 71 T N 3.860 118.302 114.554 -0.186 0.000 2.963 71 T HA 0.268 4.618 4.350 -0.000 0.000 0.343 71 T C -0.653 173.967 174.700 -0.134 0.000 1.146 71 T CA -0.581 61.443 62.100 -0.127 0.000 1.016 71 T CB 0.657 69.443 68.868 -0.136 0.000 1.046 71 T HN 0.505 nan 8.240 nan 0.000 0.496 72 V N 2.937 122.803 119.914 -0.081 0.000 2.583 72 V HA 0.233 4.353 4.120 -0.000 0.000 0.302 72 V C 1.673 177.726 176.094 -0.069 0.000 1.033 72 V CA 1.139 63.399 62.300 -0.066 0.000 1.194 72 V CB -0.376 31.427 31.823 -0.032 0.000 0.879 72 V HN 1.193 nan 8.190 nan 0.000 0.482 73 G N 3.216 111.971 108.800 -0.075 0.000 2.184 73 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.264 73 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.264 73 G C 0.506 175.357 174.900 -0.082 0.000 0.975 73 G CA 0.063 45.124 45.100 -0.065 0.000 0.642 73 G HN 1.413 nan 8.290 nan 0.000 0.536 74 G N -1.306 107.423 108.800 -0.119 0.000 2.522 74 G HA2 0.605 4.565 3.960 -0.000 0.000 0.304 74 G HA3 0.605 4.565 3.960 -0.000 0.000 0.304 74 G C -0.112 174.692 174.900 -0.160 0.000 1.210 74 G CA -0.032 44.989 45.100 -0.132 0.000 0.960 74 G HN 0.863 nan 8.290 nan 0.000 0.497 75 V N 1.149 120.981 119.914 -0.138 0.000 2.334 75 V HA 0.226 4.346 4.120 -0.000 0.000 0.267 75 V C -0.113 175.871 176.094 -0.183 0.000 1.040 75 V CA -0.180 62.043 62.300 -0.129 0.000 0.866 75 V CB 0.450 32.230 31.823 -0.073 0.000 1.019 75 V HN 0.694 nan 8.190 nan 0.000 0.468 76 E N 5.247 125.277 120.200 -0.284 0.000 2.113 76 E HA 0.571 4.921 4.350 -0.000 0.000 0.273 76 E C -1.178 175.334 176.600 -0.146 0.000 0.924 76 E CA -0.654 55.490 56.400 -0.428 0.000 0.764 76 E CB 1.708 30.686 29.700 -1.204 0.000 1.104 76 E HN 0.296 nan 8.360 nan 0.000 0.406 77 L N 4.035 125.287 121.223 0.049 0.000 2.370 77 L HA 0.532 4.872 4.340 -0.000 0.000 0.266 77 L C -2.186 174.833 176.870 0.248 0.000 1.002 77 L CA -2.403 52.525 54.840 0.146 0.000 0.818 77 L CB 1.064 43.169 42.059 0.076 0.000 1.325 77 L HN 0.469 nan 8.230 nan 0.000 0.418 78 P HA 0.256 nan 4.420 nan 0.000 0.284 78 P C 0.972 178.425 177.300 0.254 0.000 1.253 78 P CA -0.471 62.734 63.100 0.175 0.000 0.800 78 P CB 1.539 33.306 31.700 0.111 0.000 0.961 79 V N 2.479 122.512 119.914 0.197 0.000 2.317 79 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 79 V C 2.566 178.803 176.094 0.239 0.000 1.065 79 V CA 2.801 65.231 62.300 0.216 0.000 1.049 79 V CB -1.529 30.388 31.823 0.157 0.000 0.651 79 V HN 0.792 nan 8.190 nan 0.000 0.450 80 A N -0.557 122.374 122.820 0.185 0.000 2.070 80 A HA -0.034 4.286 4.320 -0.000 0.000 0.220 80 A C 2.263 179.908 177.584 0.102 0.000 1.159 80 A CA 1.861 54.000 52.037 0.170 0.000 0.656 80 A CB -0.491 18.573 19.000 0.106 0.000 0.800 80 A HN 0.632 nan 8.150 nan 0.000 0.453 81 A N -2.487 120.366 122.820 0.055 0.000 2.132 81 A HA 0.137 4.457 4.320 -0.000 0.000 0.213 81 A C 1.394 178.769 177.584 -0.348 0.000 1.154 81 A CA 0.487 52.427 52.037 -0.162 0.000 0.753 81 A CB -0.475 18.380 19.000 -0.242 0.000 0.826 81 A HN 0.699 nan 8.150 nan 0.000 0.469 82 W N 0.002 121.298 121.300 -0.007 0.000 3.123 82 W HA 0.397 5.057 4.660 -0.000 0.000 0.383 82 W C 0.396 176.858 176.519 -0.095 0.000 1.102 82 W CA -0.303 57.017 57.345 -0.042 0.000 1.865 82 W CB 0.564 30.003 29.460 -0.035 0.000 1.111 82 W HN -0.022 nan 8.180 nan 0.000 0.621 83 R N -0.258 120.266 120.500 0.039 0.000 2.651 83 R HA 0.502 4.842 4.340 -0.000 0.000 0.278 83 R C -0.760 175.354 176.300 -0.311 0.000 1.010 83 R CA -0.661 55.329 56.100 -0.184 0.000 0.896 83 R CB 2.253 32.380 30.300 -0.288 0.000 1.211 83 R HN -0.306 nan 8.270 nan 0.000 0.456 84 S N 1.465 116.916 115.700 -0.415 0.000 2.501 84 S HA 0.551 5.021 4.470 -0.000 0.000 0.301 84 S C -1.428 172.903 174.600 -0.448 0.000 1.096 84 S CA -0.502 57.532 58.200 -0.276 0.000 1.063 84 S CB 0.756 63.878 63.200 -0.130 0.000 1.042 84 S HN 0.336 nan 8.310 nan 0.000 0.494 85 Y N 1.884 122.191 120.300 0.012 0.000 2.350 85 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 85 Y C -0.399 175.517 175.900 0.027 0.000 0.961 85 Y CA -0.991 57.122 58.100 0.023 0.000 1.100 85 Y CB 1.160 39.634 38.460 0.024 0.000 1.179 85 Y HN 0.450 nan 8.280 nan 0.000 0.454 86 L N 4.328 125.648 121.223 0.162 0.000 2.313 86 L HA 0.605 4.945 4.340 -0.000 0.000 0.283 86 L C -1.238 175.703 176.870 0.118 0.000 1.013 86 L CA -0.503 54.406 54.840 0.114 0.000 0.816 86 L CB 1.156 43.263 42.059 0.079 0.000 1.236 86 L HN 0.653 nan 8.230 nan 0.000 0.419 87 N N 5.627 124.384 118.700 0.096 0.000 2.442 87 N HA 0.553 5.293 4.740 -0.000 0.000 0.274 87 N C -1.557 173.993 175.510 0.066 0.000 1.002 87 N CA -0.237 52.863 53.050 0.083 0.000 0.910 87 N CB 1.228 39.756 38.487 0.069 0.000 1.244 87 N HN 0.681 nan 8.380 nan 0.000 0.492 88 M N 1.635 121.276 119.600 0.068 0.000 2.321 88 M HA 0.331 4.811 4.480 -0.000 0.000 0.315 88 M C -0.726 175.614 176.300 0.067 0.000 1.052 88 M CA -0.579 54.757 55.300 0.059 0.000 0.936 88 M CB 2.131 34.762 32.600 0.053 0.000 1.639 88 M HN 0.359 nan 8.290 nan 0.000 0.433 89 E N 2.818 123.054 120.200 0.059 0.000 2.216 89 E HA 0.457 4.807 4.350 -0.000 0.000 0.260 89 E C -1.890 174.752 176.600 0.070 0.000 0.880 89 E CA -0.707 55.733 56.400 0.067 0.000 0.765 89 E CB 1.832 31.561 29.700 0.049 0.000 1.174 89 E HN 0.432 nan 8.360 nan 0.000 0.417 90 L N 4.026 125.312 121.223 0.104 0.000 2.298 90 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 90 L C -0.970 175.975 176.870 0.125 0.000 1.013 90 L CA -0.058 54.846 54.840 0.107 0.000 0.824 90 L CB 1.604 43.729 42.059 0.109 0.000 1.221 90 L HN 0.397 nan 8.230 nan 0.000 0.418 91 T N 6.843 121.446 114.554 0.081 0.000 2.767 91 T HA 0.635 4.985 4.350 -0.000 0.000 0.284 91 T C -0.139 174.601 174.700 0.068 0.000 0.973 91 T CA -0.018 62.120 62.100 0.063 0.000 0.996 91 T CB 0.492 69.383 68.868 0.039 0.000 0.927 91 T HN 0.427 nan 8.240 nan 0.000 0.456 92 I N 5.149 125.760 120.570 0.068 0.000 2.447 92 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 92 I C -2.508 173.624 176.117 0.025 0.000 1.023 92 I CA -2.832 58.507 61.300 0.065 0.000 1.083 92 I CB 2.304 40.367 38.000 0.105 0.000 1.245 92 I HN 0.300 nan 8.210 nan 0.000 0.434 93 P HA 0.068 nan 4.420 nan 0.000 0.266 93 P C 1.059 178.294 177.300 -0.108 0.000 1.195 93 P CA -0.110 62.990 63.100 0.000 0.000 0.768 93 P CB 0.500 32.284 31.700 0.140 0.000 0.838 94 I N -2.060 118.311 120.570 -0.331 0.000 3.010 94 I HA -0.162 4.008 4.170 -0.000 0.000 0.271 94 I C 0.783 176.642 176.117 -0.429 0.000 1.293 94 I CA 1.478 62.535 61.300 -0.405 0.000 1.452 94 I CB -0.886 36.812 38.000 -0.503 0.000 1.082 94 I HN 0.103 nan 8.210 nan 0.000 0.484 95 F N 2.128 122.086 119.950 0.013 0.000 2.743 95 F HA 0.411 4.938 4.527 -0.000 0.000 0.297 95 F C 1.914 177.723 175.800 0.015 0.000 1.131 95 F CA -0.286 57.722 58.000 0.012 0.000 1.426 95 F CB -0.673 38.333 39.000 0.010 0.000 1.116 95 F HN 0.011 nan 8.300 nan 0.000 0.583 96 A N 1.322 124.221 122.820 0.132 0.000 2.522 96 A HA 0.347 4.667 4.320 -0.000 0.000 0.256 96 A C 0.869 178.496 177.584 0.071 0.000 1.086 96 A CA 0.141 52.236 52.037 0.096 0.000 0.763 96 A CB -0.558 18.486 19.000 0.072 0.000 1.024 96 A HN 0.332 nan 8.150 nan 0.000 0.502 97 T N 1.006 115.601 114.554 0.067 0.000 2.771 97 T HA 0.197 4.547 4.350 -0.000 0.000 0.290 97 T C 1.080 175.804 174.700 0.040 0.000 1.005 97 T CA -0.197 61.934 62.100 0.051 0.000 0.944 97 T CB 0.322 69.217 68.868 0.046 0.000 1.147 97 T HN 0.492 nan 8.240 nan 0.000 0.534 98 N N 0.344 119.063 118.700 0.032 0.000 2.142 98 N HA -0.050 4.690 4.740 -0.000 0.000 0.186 98 N C 2.215 177.736 175.510 0.018 0.000 1.023 98 N CA 1.250 54.316 53.050 0.025 0.000 0.852 98 N CB -0.833 37.666 38.487 0.021 0.000 0.998 98 N HN 0.594 nan 8.380 nan 0.000 0.424 99 S N 0.842 116.553 115.700 0.018 0.000 2.368 99 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 99 S C 1.229 175.837 174.600 0.014 0.000 1.030 99 S CA 0.946 59.154 58.200 0.013 0.000 0.999 99 S CB -0.245 62.963 63.200 0.013 0.000 0.844 99 S HN 0.322 nan 8.310 nan 0.000 0.459 100 D N 1.056 121.470 120.400 0.024 0.000 2.104 100 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 100 D C 2.056 178.369 176.300 0.020 0.000 0.994 100 D CA 0.993 55.010 54.000 0.027 0.000 0.830 100 D CB -0.545 40.281 40.800 0.044 0.000 0.959 100 D HN 0.358 nan 8.370 nan 0.000 0.452 101 C N 0.730 120.043 119.300 0.021 0.000 2.422 101 C HA -0.066 4.394 4.460 -0.000 0.000 0.279 101 C C 2.586 177.569 174.990 -0.012 0.000 1.305 101 C CA 0.251 59.274 59.018 0.009 0.000 1.757 101 C CB -0.790 26.960 27.740 0.017 0.000 1.962 101 C HN 0.397 nan 8.230 nan 0.000 0.499 102 E N 0.407 120.602 120.200 -0.009 0.000 2.077 102 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 102 E C 2.030 178.620 176.600 -0.018 0.000 0.989 102 E CA 0.932 57.321 56.400 -0.018 0.000 0.800 102 E CB -0.223 29.470 29.700 -0.011 0.000 0.746 102 E HN 0.568 nan 8.360 nan 0.000 0.452 103 L N 0.848 122.066 121.223 -0.008 0.000 2.012 103 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 103 L C 2.150 179.013 176.870 -0.010 0.000 1.073 103 L CA 1.358 56.194 54.840 -0.007 0.000 0.748 103 L CB -0.135 41.925 42.059 0.001 0.000 0.891 103 L HN 0.152 nan 8.230 nan 0.000 0.431 104 I N -1.670 118.894 120.570 -0.010 0.000 2.163 104 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 104 I C 2.314 178.413 176.117 -0.030 0.000 1.085 104 I CA 1.302 62.594 61.300 -0.013 0.000 1.347 104 I CB -0.301 37.694 38.000 -0.009 0.000 1.044 104 I HN 0.065 nan 8.210 nan 0.000 0.408 105 V N 0.678 120.565 119.914 -0.044 0.000 2.343 105 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 105 V C 2.442 178.510 176.094 -0.044 0.000 1.051 105 V CA 1.830 64.094 62.300 -0.060 0.000 1.036 105 V CB -0.671 31.108 31.823 -0.073 0.000 0.654 105 V HN 0.380 nan 8.190 nan 0.000 0.451 106 K N 0.035 120.415 120.400 -0.033 0.000 2.032 106 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 106 K C 2.313 178.900 176.600 -0.022 0.000 1.048 106 K CA 1.578 57.850 56.287 -0.026 0.000 0.927 106 K CB -0.460 32.029 32.500 -0.019 0.000 0.712 106 K HN 0.485 nan 8.250 nan 0.000 0.441 107 A N 1.203 124.012 122.820 -0.018 0.000 1.940 107 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 107 A C 2.112 179.686 177.584 -0.016 0.000 1.176 107 A CA 1.581 53.610 52.037 -0.014 0.000 0.631 107 A CB -0.430 18.565 19.000 -0.009 0.000 0.814 107 A HN 0.223 nan 8.150 nan 0.000 0.446 108 M N -1.079 118.508 119.600 -0.022 0.000 2.132 108 M HA -0.200 4.280 4.480 -0.000 0.000 0.263 108 M C 2.458 178.744 176.300 -0.023 0.000 1.065 108 M CA 1.554 56.840 55.300 -0.023 0.000 1.122 108 M CB -0.361 32.218 32.600 -0.035 0.000 1.365 108 M HN 0.517 nan 8.290 nan 0.000 0.411 109 Q N -0.414 119.369 119.800 -0.027 0.000 2.084 109 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 109 Q C 2.166 178.155 176.000 -0.018 0.000 0.978 109 Q CA 1.492 57.280 55.803 -0.025 0.000 0.844 109 Q CB -0.457 28.264 28.738 -0.029 0.000 0.898 109 Q HN 0.664 nan 8.270 nan 0.000 0.426 110 G N 1.287 110.077 108.800 -0.016 0.000 2.418 110 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 110 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 110 G C 1.423 176.316 174.900 -0.011 0.000 1.158 110 G CA 0.629 45.721 45.100 -0.013 0.000 0.771 110 G HN 0.259 nan 8.290 nan 0.000 0.545 111 L N 0.171 121.387 121.223 -0.011 0.000 2.081 111 L HA 0.024 4.364 4.340 -0.000 0.000 0.212 111 L C 2.124 178.990 176.870 -0.007 0.000 1.080 111 L CA 1.632 56.467 54.840 -0.008 0.000 0.754 111 L CB -0.152 41.903 42.059 -0.006 0.000 0.893 111 L HN 0.217 nan 8.230 nan 0.000 0.433 112 L N -1.001 120.218 121.223 -0.007 0.000 2.667 112 L HA 0.164 4.504 4.340 -0.000 0.000 0.232 112 L C 0.849 177.716 176.870 -0.004 0.000 1.138 112 L CA -0.278 54.559 54.840 -0.003 0.000 0.921 112 L CB -0.383 41.675 42.059 -0.001 0.000 1.180 112 L HN 0.069 nan 8.230 nan 0.000 0.487 113 K N 1.266 121.661 120.400 -0.007 0.000 2.485 113 K HA -0.046 4.274 4.320 -0.000 0.000 0.277 113 K C -0.159 176.438 176.600 -0.004 0.000 0.990 113 K CA -0.252 56.031 56.287 -0.007 0.000 0.994 113 K CB 0.487 32.982 32.500 -0.009 0.000 0.906 113 K HN -0.106 nan 8.250 nan 0.000 0.488 114 D N 2.018 122.416 120.400 -0.003 0.000 2.525 114 D HA 0.069 4.709 4.640 -0.000 0.000 0.235 114 D C 1.042 177.340 176.300 -0.003 0.000 1.137 114 D CA 2.004 56.003 54.000 -0.001 0.000 0.868 114 D CB 0.542 41.342 40.800 0.000 0.000 1.180 114 D HN 0.740 nan 8.370 nan 0.000 0.465 115 G N 2.383 111.182 108.800 -0.002 0.000 2.217 115 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.246 115 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.246 115 G C 0.532 175.426 174.900 -0.010 0.000 0.990 115 G CA -0.162 44.936 45.100 -0.004 0.000 0.627 115 G HN 0.550 nan 8.290 nan 0.000 0.522 116 N N 1.231 119.924 118.700 -0.011 0.000 2.483 116 N HA 0.461 5.201 4.740 -0.000 0.000 0.269 116 N C -0.977 174.520 175.510 -0.022 0.000 1.209 116 N CA -1.475 51.565 53.050 -0.017 0.000 0.969 116 N CB 1.019 39.497 38.487 -0.014 0.000 1.173 116 N HN -0.019 nan 8.380 nan 0.000 0.475 117 P HA -0.190 nan 4.420 nan 0.000 0.214 117 P C 1.427 178.709 177.300 -0.029 0.000 1.172 117 P CA 1.358 64.430 63.100 -0.046 0.000 0.925 117 P CB 0.172 31.839 31.700 -0.056 0.000 0.793 118 I N -0.343 120.216 120.570 -0.018 0.000 2.091 118 I HA -0.179 3.991 4.170 -0.000 0.000 0.239 118 I C -0.436 175.683 176.117 0.003 0.000 1.061 118 I CA 2.489 63.786 61.300 -0.006 0.000 1.317 118 I CB -3.199 34.800 38.000 -0.002 0.000 1.031 118 I HN 0.102 nan 8.210 nan 0.000 0.401 119 P HA -0.079 nan 4.420 nan 0.000 0.218 119 P C 1.868 179.175 177.300 0.012 0.000 1.148 119 P CA 1.442 64.547 63.100 0.008 0.000 0.822 119 P CB -0.052 31.651 31.700 0.006 0.000 0.784 120 S N 0.184 115.888 115.700 0.007 0.000 2.368 120 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 120 S C 2.212 176.830 174.600 0.030 0.000 1.029 120 S CA 1.326 59.535 58.200 0.014 0.000 0.988 120 S CB -0.922 62.279 63.200 0.002 0.000 0.838 120 S HN 0.200 nan 8.310 nan 0.000 0.462 121 A N 1.512 124.348 122.820 0.026 0.000 1.873 121 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 121 A C 2.077 179.689 177.584 0.047 0.000 1.186 121 A CA 1.113 53.181 52.037 0.052 0.000 0.616 121 A CB -0.733 18.290 19.000 0.039 0.000 0.823 121 A HN 0.443 nan 8.150 nan 0.000 0.442 122 I N 0.019 120.608 120.570 0.031 0.000 2.127 122 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 122 I C 2.861 178.993 176.117 0.025 0.000 1.075 122 I CA 1.294 62.610 61.300 0.027 0.000 1.334 122 I CB -0.307 37.706 38.000 0.022 0.000 1.040 122 I HN 0.334 nan 8.210 nan 0.000 0.405 123 A N 0.242 123.076 122.820 0.024 0.000 2.178 123 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 123 A C 1.996 179.594 177.584 0.024 0.000 1.157 123 A CA 1.649 53.699 52.037 0.022 0.000 0.689 123 A CB -0.579 18.434 19.000 0.021 0.000 0.787 123 A HN 0.472 nan 8.150 nan 0.000 0.465 124 A N -1.254 121.585 122.820 0.033 0.000 2.535 124 A HA 0.381 4.701 4.320 -0.000 0.000 0.273 124 A C 0.605 178.207 177.584 0.029 0.000 1.267 124 A CA 0.017 52.075 52.037 0.035 0.000 0.940 124 A CB -0.228 18.806 19.000 0.057 0.000 1.101 124 A HN 0.342 nan 8.150 nan 0.000 0.521 125 N N 0.290 119.004 118.700 0.022 0.000 2.721 125 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 125 N C -0.326 175.198 175.510 0.023 0.000 1.072 125 N CA 1.347 54.405 53.050 0.014 0.000 0.710 125 N CB -1.129 37.358 38.487 -0.001 0.000 0.993 125 N HN 0.536 nan 8.380 nan 0.000 0.547 126 S N -1.801 113.929 115.700 0.050 0.000 2.709 126 S HA 0.877 5.347 4.470 -0.000 0.000 0.302 126 S C 0.891 175.549 174.600 0.096 0.000 1.127 126 S CA -0.233 58.015 58.200 0.080 0.000 0.905 126 S CB 2.428 65.718 63.200 0.149 0.000 1.151 126 S HN 0.355 nan 8.310 nan 0.000 0.510 127 G N -0.129 108.752 108.800 0.135 0.000 2.990 127 G HA2 0.651 4.611 3.960 -0.000 0.000 0.208 127 G HA3 0.651 4.611 3.960 -0.000 0.000 0.208 127 G C -0.930 174.073 174.900 0.172 0.000 1.334 127 G CA -0.598 44.573 45.100 0.119 0.000 1.024 127 G HN 0.501 nan 8.290 nan 0.000 0.574 128 I N 0.548 121.186 120.570 0.113 0.000 2.428 128 I HA 0.515 4.685 4.170 -0.000 0.000 0.296 128 I C -0.374 175.811 176.117 0.115 0.000 0.985 128 I CA -0.551 60.761 61.300 0.021 0.000 1.260 128 I CB 0.714 38.699 38.000 -0.025 0.000 1.389 128 I HN 0.692 nan 8.210 nan 0.000 0.484 129 Y N 0.000 120.300 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758