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 3i8i_1_H DATA FIRST_RESID 2 DATA SEQUENCE SRIGRLPIPV PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR DATA SEQUENCE VERPSDERRH KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR DATA SEQUENCE ALELTVGFSH PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI DATA SEQUENCE RKPSAYHEKG IYYAGEPVRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 R N 1.575 122.071 120.500 -0.006 0.000 2.339 3 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 3 R C 0.094 176.383 176.300 -0.019 0.000 0.843 3 R CA 0.987 57.081 56.100 -0.010 0.000 0.685 3 R CB -1.719 28.576 30.300 -0.008 0.000 1.778 3 R HN 0.525 nan 8.270 nan 0.000 0.540 4 I N 0.106 120.661 120.570 -0.026 0.000 2.325 4 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 4 I C 1.149 177.224 176.117 -0.070 0.000 1.019 4 I CA -0.308 60.966 61.300 -0.044 0.000 1.302 4 I CB 1.132 39.104 38.000 -0.046 0.000 1.401 4 I HN 0.470 nan 8.210 nan 0.000 0.485 5 G N 6.752 115.514 108.800 -0.064 0.000 2.991 5 G HA2 0.106 4.066 3.960 -0.000 0.000 0.262 5 G HA3 0.106 4.066 3.960 -0.000 0.000 0.262 5 G C 0.955 175.785 174.900 -0.118 0.000 0.765 5 G CA -0.308 44.748 45.100 -0.073 0.000 2.051 5 G HN 0.937 nan 8.290 nan 0.000 0.602 6 R N -0.127 120.255 120.500 -0.196 0.000 2.562 6 R HA 0.123 4.463 4.340 -0.000 0.000 0.191 6 R C 1.296 177.251 176.300 -0.575 0.000 0.835 6 R CA -0.019 55.846 56.100 -0.392 0.000 1.036 6 R CB -0.250 29.784 30.300 -0.444 0.000 1.437 6 R HN 0.293 nan 8.270 nan 0.000 0.654 7 L N 0.403 121.416 121.223 -0.349 0.000 2.628 7 L HA 0.518 4.858 4.340 -0.000 0.000 0.229 7 L C -1.936 174.920 176.870 -0.023 0.000 1.137 7 L CA -1.434 53.339 54.840 -0.112 0.000 0.909 7 L CB -0.841 41.249 42.059 0.053 0.000 1.137 7 L HN -0.008 nan 8.230 nan 0.000 0.470 8 P HA 0.236 nan 4.420 nan 0.000 0.312 8 P C -0.131 177.168 177.300 -0.002 0.000 1.307 8 P CA -0.235 62.854 63.100 -0.018 0.000 0.738 8 P CB 1.072 32.755 31.700 -0.027 0.000 1.422 9 I N -4.641 115.929 120.570 0.000 0.000 2.465 9 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 9 I C -2.617 173.501 176.117 0.002 0.000 1.014 9 I CA -2.829 58.475 61.300 0.006 0.000 1.093 9 I CB 1.660 39.665 38.000 0.008 0.000 1.267 9 I HN 0.048 nan 8.210 nan 0.000 0.431 10 P HA 0.228 nan 4.420 nan 0.000 0.309 10 P C -0.245 177.055 177.300 0.000 0.000 1.423 10 P CA 0.251 63.351 63.100 0.000 0.000 0.814 10 P CB 0.249 31.950 31.700 0.001 0.000 1.900 11 V N -7.656 112.258 119.914 0.000 0.000 3.168 11 V HA 0.645 4.765 4.120 -0.000 0.000 0.305 11 V C -2.720 173.374 176.094 -0.001 0.000 1.631 11 V CA -0.901 61.399 62.300 0.000 0.000 1.005 11 V CB 0.809 32.632 31.823 -0.000 0.000 1.059 11 V HN 0.442 nan 8.190 nan 0.000 0.481 12 P HA 0.408 nan 4.420 nan 0.000 0.320 12 P C -1.948 175.350 177.300 -0.002 0.000 1.044 12 P CA 0.250 63.348 63.100 -0.002 0.000 1.045 12 P CB 0.957 32.656 31.700 -0.002 0.000 1.617 13 K N -0.416 119.983 120.400 -0.002 0.000 4.846 13 K HA 0.034 4.354 4.320 -0.000 0.000 0.925 13 K C 0.592 177.190 176.600 -0.003 0.000 1.867 13 K CA 1.041 57.327 56.287 -0.001 0.000 1.424 13 K CB -2.352 30.148 32.500 0.000 0.000 2.897 13 K HN 1.070 nan 8.250 nan 0.000 0.179 14 G N -0.030 108.768 108.800 -0.003 0.000 2.296 14 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.282 14 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.282 14 G C 0.195 175.091 174.900 -0.007 0.000 1.014 14 G CA 0.634 45.731 45.100 -0.004 0.000 0.812 14 G HN 1.409 nan 8.290 nan 0.000 0.508 15 V N -3.555 116.354 119.914 -0.007 0.000 2.789 15 V HA 0.896 5.016 4.120 -0.000 0.000 0.311 15 V C 0.865 176.954 176.094 -0.008 0.000 1.073 15 V CA 0.038 62.332 62.300 -0.009 0.000 0.921 15 V CB 1.193 33.009 31.823 -0.011 0.000 1.009 15 V HN 0.667 nan 8.190 nan 0.000 0.426 16 S N 2.723 118.417 115.700 -0.009 0.000 2.465 16 S HA 0.447 4.917 4.470 -0.000 0.000 0.215 16 S C 0.223 174.819 174.600 -0.007 0.000 1.438 16 S CA 0.929 59.124 58.200 -0.008 0.000 1.223 16 S CB 0.252 63.447 63.200 -0.010 0.000 0.636 16 S HN 2.093 nan 8.310 nan 0.000 0.421 17 V N 1.568 121.477 119.914 -0.008 0.000 4.134 17 V HA 0.092 4.212 4.120 -0.000 0.000 0.328 17 V C -1.790 174.300 176.094 -0.006 0.000 0.975 17 V CA -0.446 61.850 62.300 -0.006 0.000 1.713 17 V CB -0.091 31.729 31.823 -0.005 0.000 1.834 17 V HN 0.776 nan 8.190 nan 0.000 0.463 18 E N 3.620 123.816 120.200 -0.007 0.000 2.210 18 E HA 0.746 5.096 4.350 -0.000 0.000 0.266 18 E C -0.294 176.302 176.600 -0.007 0.000 0.883 18 E CA -0.533 55.863 56.400 -0.007 0.000 0.761 18 E CB 2.800 32.496 29.700 -0.007 0.000 1.156 18 E HN 0.404 nan 8.360 nan 0.000 0.412 19 V N 0.639 120.549 119.914 -0.007 0.000 3.234 19 V HA 0.893 5.013 4.120 -0.000 0.000 0.317 19 V C 0.611 176.700 176.094 -0.008 0.000 1.081 19 V CA 0.092 62.387 62.300 -0.007 0.000 1.037 19 V CB 1.374 33.192 31.823 -0.008 0.000 1.148 19 V HN 0.981 nan 8.190 nan 0.000 0.453 20 A N 1.265 124.079 122.820 -0.010 0.000 3.456 20 A HA 0.412 4.732 4.320 -0.000 0.000 0.078 20 A C -1.915 175.662 177.584 -0.012 0.000 1.411 20 A CA 0.518 52.549 52.037 -0.010 0.000 2.172 20 A CB -1.092 17.902 19.000 -0.009 0.000 2.311 20 A HN 0.604 nan 8.150 nan 0.000 1.006 21 P HA 0.141 nan 4.420 nan 0.000 0.206 21 P C 1.246 178.537 177.300 -0.015 0.000 1.209 21 P CA 2.373 65.465 63.100 -0.013 0.000 0.923 21 P CB -0.242 31.451 31.700 -0.011 0.000 0.761 22 G N -1.066 107.726 108.800 -0.013 0.000 2.692 22 G HA2 0.101 4.061 3.960 -0.000 0.000 0.201 22 G HA3 0.101 4.061 3.960 -0.000 0.000 0.201 22 G C 0.767 175.660 174.900 -0.011 0.000 1.063 22 G CA -0.287 44.804 45.100 -0.014 0.000 0.790 22 G HN 0.395 nan 8.290 nan 0.000 0.599 23 R N 0.236 120.731 120.500 -0.010 0.000 2.615 23 R HA 0.551 4.891 4.340 -0.000 0.000 0.270 23 R C -0.722 175.573 176.300 -0.008 0.000 1.081 23 R CA -0.324 55.771 56.100 -0.009 0.000 1.154 23 R CB 1.250 31.545 30.300 -0.009 0.000 1.063 23 R HN 0.255 nan 8.270 nan 0.000 0.519 24 V N -1.790 118.119 119.914 -0.008 0.000 2.568 24 V HA 0.340 4.460 4.120 -0.000 0.000 0.276 24 V C -0.545 175.543 176.094 -0.009 0.000 1.002 24 V CA -1.210 61.085 62.300 -0.008 0.000 0.879 24 V CB 1.162 32.981 31.823 -0.006 0.000 1.040 24 V HN 0.722 nan 8.190 nan 0.000 0.457 25 K N 2.282 122.676 120.400 -0.009 0.000 2.448 25 K HA 0.295 4.615 4.320 -0.000 0.000 0.278 25 K C 0.554 177.148 176.600 -0.011 0.000 1.009 25 K CA 0.377 56.657 56.287 -0.011 0.000 0.995 25 K CB 2.199 34.693 32.500 -0.011 0.000 0.917 25 K HN 0.588 nan 8.250 nan 0.000 0.481 26 V N 2.927 122.833 119.914 -0.014 0.000 2.788 26 V HA -0.064 4.056 4.120 -0.000 0.000 0.241 26 V C -0.498 175.587 176.094 -0.016 0.000 1.083 26 V CA 0.664 62.955 62.300 -0.014 0.000 1.103 26 V CB -0.212 31.601 31.823 -0.017 0.000 0.800 26 V HN 0.996 nan 8.190 nan 0.000 0.476 27 K N 1.071 121.460 120.400 -0.018 0.000 5.705 27 K HA -0.040 4.280 4.320 -0.000 0.000 0.638 27 K C -0.514 176.074 176.600 -0.020 0.000 1.874 27 K CA 1.198 57.474 56.287 -0.019 0.000 1.442 27 K CB -1.441 31.050 32.500 -0.016 0.000 1.832 27 K HN 0.788 nan 8.250 nan 0.000 0.290 28 G N 3.264 112.049 108.800 -0.025 0.000 2.921 28 G HA2 0.648 4.608 3.960 -0.000 0.000 0.291 28 G HA3 0.648 4.608 3.960 -0.000 0.000 0.291 28 G C -2.529 172.353 174.900 -0.029 0.000 1.370 28 G CA -0.619 44.465 45.100 -0.026 0.000 0.847 28 G HN 0.418 nan 8.290 nan 0.000 0.532 29 P HA 0.217 nan 4.420 nan 0.000 0.259 29 P C 0.027 177.301 177.300 -0.042 0.000 1.480 29 P CA 0.480 63.563 63.100 -0.028 0.000 0.842 29 P CB 0.196 31.884 31.700 -0.020 0.000 1.513 30 K N -1.844 118.522 120.400 -0.056 0.000 2.600 30 K HA 0.347 4.667 4.320 -0.000 0.000 0.210 30 K C 0.649 177.202 176.600 -0.079 0.000 1.650 30 K CA 0.198 56.435 56.287 -0.083 0.000 1.024 30 K CB 1.506 33.930 32.500 -0.125 0.000 1.370 30 K HN 0.221 nan 8.250 nan 0.000 0.619 31 G N 1.623 110.387 108.800 -0.060 0.000 2.324 31 G HA2 0.193 4.153 3.960 -0.000 0.000 0.293 31 G HA3 0.193 4.153 3.960 -0.000 0.000 0.293 31 G C -2.100 172.775 174.900 -0.041 0.000 1.297 31 G CA -0.864 44.204 45.100 -0.052 0.000 0.853 31 G HN 0.029 nan 8.290 nan 0.000 0.535 32 E N -0.845 119.334 120.200 -0.036 0.000 2.244 32 E HA 0.867 5.217 4.350 -0.000 0.000 0.266 32 E C -0.672 175.911 176.600 -0.029 0.000 0.914 32 E CA -0.943 55.439 56.400 -0.029 0.000 0.794 32 E CB 2.280 31.966 29.700 -0.024 0.000 1.210 32 E HN 0.668 nan 8.360 nan 0.000 0.414 33 L N 0.405 121.613 121.223 -0.024 0.000 2.518 33 L HA 0.487 4.827 4.340 -0.000 0.000 0.257 33 L C -0.884 175.976 176.870 -0.017 0.000 0.980 33 L CA -0.792 54.035 54.840 -0.022 0.000 0.837 33 L CB 2.579 44.623 42.059 -0.024 0.000 1.410 33 L HN 0.628 nan 8.230 nan 0.000 0.410 34 E N 1.531 121.723 120.200 -0.015 0.000 2.675 34 E HA 0.245 4.595 4.350 -0.000 0.000 0.236 34 E C -1.181 175.413 176.600 -0.010 0.000 1.059 34 E CA -0.423 55.969 56.400 -0.012 0.000 0.775 34 E CB 2.143 31.837 29.700 -0.011 0.000 1.356 34 E HN 0.214 nan 8.360 nan 0.000 0.403 35 V N 4.857 124.765 119.914 -0.009 0.000 2.420 35 V HA 0.017 4.137 4.120 -0.000 0.000 0.274 35 V C -1.704 174.386 176.094 -0.006 0.000 1.003 35 V CA -0.745 61.551 62.300 -0.007 0.000 1.092 35 V CB -0.326 31.494 31.823 -0.006 0.000 1.002 35 V HN 0.456 nan 8.190 nan 0.000 0.473 36 P HA 0.140 nan 4.420 nan 0.000 0.256 36 P C 0.135 177.432 177.300 -0.005 0.000 1.688 36 P CA 0.197 63.293 63.100 -0.006 0.000 1.162 36 P CB 0.499 32.196 31.700 -0.006 0.000 1.870 37 V N 2.550 122.460 119.914 -0.006 0.000 3.751 37 V HA 0.191 4.311 4.120 -0.000 0.000 0.279 37 V C 1.389 177.476 176.094 -0.012 0.000 1.010 37 V CA 0.073 62.369 62.300 -0.006 0.000 1.015 37 V CB 0.369 32.188 31.823 -0.006 0.000 1.240 37 V HN 0.611 nan 8.190 nan 0.000 0.438 38 S N -0.758 114.931 115.700 -0.018 0.000 2.689 38 S HA 0.512 4.982 4.470 -0.000 0.000 0.306 38 S C -2.105 172.473 174.600 -0.037 0.000 1.104 38 S CA -1.294 56.890 58.200 -0.027 0.000 0.973 38 S CB 1.623 64.804 63.200 -0.033 0.000 1.121 38 S HN 0.421 nan 8.310 nan 0.000 0.523 39 P HA -0.017 nan 4.420 nan 0.000 0.215 39 P C 0.019 177.279 177.300 -0.067 0.000 1.157 39 P CA 1.074 64.147 63.100 -0.045 0.000 0.863 39 P CB -0.076 31.600 31.700 -0.041 0.000 0.787 40 E N -0.488 119.655 120.200 -0.096 0.000 2.409 40 E HA 0.264 4.614 4.350 -0.000 0.000 0.257 40 E C -0.054 176.471 176.600 -0.125 0.000 1.150 40 E CA -0.305 56.005 56.400 -0.151 0.000 0.942 40 E CB -0.031 29.517 29.700 -0.255 0.000 0.979 40 E HN -0.136 nan 8.360 nan 0.000 0.447 41 M N 0.358 119.871 119.600 -0.143 0.000 4.198 41 M HA -0.224 4.256 4.480 -0.000 0.000 0.157 41 M C -1.044 175.210 176.300 -0.076 0.000 1.509 41 M CA 1.244 56.472 55.300 -0.120 0.000 1.105 41 M CB -0.154 32.395 32.600 -0.085 0.000 1.326 41 M HN 0.718 nan 8.290 nan 0.000 0.190 42 R N 2.287 122.748 120.500 -0.065 0.000 2.451 42 R HA 0.724 5.064 4.340 -0.000 0.000 0.307 42 R C -0.794 175.495 176.300 -0.018 0.000 0.965 42 R CA -1.005 55.072 56.100 -0.038 0.000 0.865 42 R CB 0.954 31.232 30.300 -0.036 0.000 1.174 42 R HN 0.701 nan 8.270 nan 0.000 0.455 43 V N 1.860 121.768 119.914 -0.009 0.000 2.341 43 V HA 0.163 4.283 4.120 -0.000 0.000 0.248 43 V C 0.448 176.542 176.094 0.000 0.000 1.107 43 V CA -0.733 61.569 62.300 0.003 0.000 1.069 43 V CB 0.597 32.422 31.823 0.003 0.000 1.177 43 V HN 0.581 nan 8.190 nan 0.000 0.492 44 V N 6.483 126.399 119.914 0.003 0.000 2.385 44 V HA 0.410 4.530 4.120 -0.000 0.000 0.269 44 V C 0.328 176.425 176.094 0.005 0.000 1.043 44 V CA -0.150 62.151 62.300 0.002 0.000 0.906 44 V CB 1.655 33.479 31.823 0.001 0.000 0.995 44 V HN 0.851 nan 8.190 nan 0.000 0.467 45 V N 8.280 128.195 119.914 0.002 0.000 2.339 45 V HA 0.412 4.532 4.120 -0.000 0.000 0.261 45 V C 0.583 176.678 176.094 0.002 0.000 1.058 45 V CA 0.088 62.389 62.300 0.002 0.000 0.897 45 V CB 0.418 32.241 31.823 -0.000 0.000 1.052 45 V HN 1.083 nan 8.190 nan 0.000 0.480 46 E N 3.881 124.083 120.200 0.004 0.000 4.416 46 E HA 0.294 4.644 4.350 -0.000 0.000 0.416 46 E C -0.187 176.415 176.600 0.002 0.000 1.099 46 E CA -0.684 55.718 56.400 0.003 0.000 2.560 46 E CB 0.451 30.154 29.700 0.005 0.000 1.873 46 E HN 0.669 nan 8.360 nan 0.000 0.726 47 E N 0.261 120.462 120.200 0.002 0.000 2.081 47 E HA 0.161 4.511 4.350 -0.000 0.000 0.281 47 E C -0.091 176.510 176.600 0.002 0.000 0.986 47 E CA 0.124 56.526 56.400 0.002 0.000 0.796 47 E CB 0.648 30.349 29.700 0.002 0.000 1.085 47 E HN 0.735 nan 8.360 nan 0.000 0.398 48 G N 2.894 111.694 108.800 0.001 0.000 2.168 48 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 48 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 48 G C 0.177 175.078 174.900 0.002 0.000 0.977 48 G CA 0.694 45.795 45.100 0.001 0.000 0.659 48 G HN 0.859 nan 8.290 nan 0.000 0.533 49 V N -4.134 115.782 119.914 0.002 0.000 3.216 49 V HA 0.882 5.002 4.120 -0.000 0.000 0.302 49 V C -0.435 175.661 176.094 0.005 0.000 1.286 49 V CA -0.446 61.856 62.300 0.004 0.000 1.048 49 V CB 2.242 34.068 31.823 0.005 0.000 1.081 49 V HN 1.562 nan 8.190 nan 0.000 0.442 50 V N 2.546 122.464 119.914 0.007 0.000 2.558 50 V HA 0.550 4.670 4.120 -0.000 0.000 0.261 50 V C 0.361 176.464 176.094 0.016 0.000 0.958 50 V CA -0.333 61.972 62.300 0.009 0.000 0.852 50 V CB 0.639 32.465 31.823 0.006 0.000 1.067 50 V HN 1.029 nan 8.190 nan 0.000 0.468 51 R N 2.523 123.035 120.500 0.020 0.000 2.944 51 R HA 0.546 4.886 4.340 -0.000 0.000 0.279 51 R C -0.795 175.532 176.300 0.046 0.000 1.048 51 R CA 0.176 56.296 56.100 0.034 0.000 1.196 51 R CB 1.021 31.342 30.300 0.034 0.000 1.134 51 R HN 0.528 nan 8.270 nan 0.000 0.525 52 V N 0.708 120.673 119.914 0.085 0.000 2.777 52 V HA 0.250 4.370 4.120 -0.000 0.000 0.306 52 V C -1.056 175.131 176.094 0.156 0.000 1.112 52 V CA -0.691 61.673 62.300 0.107 0.000 0.917 52 V CB 1.996 33.908 31.823 0.149 0.000 1.018 52 V HN 0.737 nan 8.190 nan 0.000 0.426 53 E N 3.489 123.673 120.200 -0.028 0.000 2.393 53 E HA 0.684 5.034 4.350 -0.000 0.000 0.273 53 E C -0.762 175.606 176.600 -0.386 0.000 0.918 53 E CA -0.838 55.430 56.400 -0.221 0.000 0.773 53 E CB 1.946 31.593 29.700 -0.088 0.000 1.275 53 E HN 0.700 nan 8.360 nan 0.000 0.451 54 R N 2.993 123.172 120.500 -0.535 0.000 2.691 54 R HA 0.546 4.886 4.340 -0.000 0.000 0.259 54 R C -1.851 174.365 176.300 -0.141 0.000 1.048 54 R CA -1.338 54.559 56.100 -0.337 0.000 1.086 54 R CB 0.428 30.535 30.300 -0.322 0.000 1.166 54 R HN 0.395 nan 8.270 nan 0.000 0.526 55 P HA -0.080 nan 4.420 nan 0.000 0.212 55 P C 0.749 178.113 177.300 0.107 0.000 1.179 55 P CA 1.035 64.140 63.100 0.009 0.000 0.898 55 P CB 0.166 31.843 31.700 -0.038 0.000 0.775 56 S N -1.060 114.817 115.700 0.295 0.000 3.617 56 S HA 0.361 4.831 4.470 -0.000 0.000 0.220 56 S C -0.051 174.588 174.600 0.065 0.000 1.040 56 S CA -0.426 57.847 58.200 0.123 0.000 1.454 56 S CB 0.186 63.378 63.200 -0.013 0.000 1.045 56 S HN -0.109 nan 8.310 nan 0.000 0.658 57 D N 0.939 121.321 120.400 -0.029 0.000 3.256 57 D HA 0.343 4.983 4.640 -0.000 0.000 0.332 57 D C -1.205 175.052 176.300 -0.072 0.000 1.327 57 D CA -0.125 53.867 54.000 -0.014 0.000 0.735 57 D CB 0.475 41.275 40.800 -0.000 0.000 1.280 57 D HN 0.516 nan 8.370 nan 0.000 0.572 58 E N 0.300 120.393 120.200 -0.179 0.000 2.214 58 E HA 0.329 4.679 4.350 -0.000 0.000 0.274 58 E C 1.202 177.756 176.600 -0.077 0.000 0.977 58 E CA -0.858 55.422 56.400 -0.201 0.000 0.827 58 E CB 2.072 31.515 29.700 -0.427 0.000 1.130 58 E HN -0.217 nan 8.360 nan 0.000 0.394 59 R N 1.488 121.963 120.500 -0.042 0.000 2.153 59 R HA -0.225 4.115 4.340 -0.000 0.000 0.252 59 R C 1.867 178.189 176.300 0.036 0.000 1.158 59 R CA 1.653 57.754 56.100 0.002 0.000 0.975 59 R CB -0.237 30.062 30.300 -0.002 0.000 0.871 59 R HN 0.524 nan 8.270 nan 0.000 0.450 60 R N -0.996 119.530 120.500 0.042 0.000 2.153 60 R HA -0.036 4.304 4.340 -0.000 0.000 0.218 60 R C 2.015 178.446 176.300 0.219 0.000 1.072 60 R CA 0.926 57.094 56.100 0.115 0.000 0.990 60 R CB 0.049 30.424 30.300 0.125 0.000 0.889 60 R HN 0.524 nan 8.270 nan 0.000 0.452 61 H N -0.449 118.629 119.070 0.014 0.000 2.317 61 H HA 0.008 4.564 4.556 -0.000 0.000 0.304 61 H C 1.871 177.225 175.328 0.042 0.000 1.067 61 H CA 0.758 56.813 56.048 0.011 0.000 1.352 61 H CB 0.261 30.017 29.762 -0.009 0.000 1.398 61 H HN 0.052 nan 8.280 nan 0.000 0.510 62 K N 0.863 121.378 120.400 0.192 0.000 2.052 62 K HA -0.192 4.128 4.320 -0.000 0.000 0.215 62 K C 2.484 179.177 176.600 0.154 0.000 1.053 62 K CA 1.851 58.239 56.287 0.169 0.000 0.934 62 K CB -0.154 32.408 32.500 0.104 0.000 0.717 62 K HN 0.089 nan 8.250 nan 0.000 0.450 63 S N 1.455 117.219 115.700 0.107 0.000 2.392 63 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 63 S C 1.922 176.571 174.600 0.082 0.000 1.041 63 S CA 1.525 59.771 58.200 0.077 0.000 1.100 63 S CB -0.499 62.737 63.200 0.060 0.000 1.029 63 S HN 0.228 nan 8.310 nan 0.000 0.424 64 L N 0.559 121.832 121.223 0.082 0.000 2.189 64 L HA -0.210 4.130 4.340 -0.000 0.000 0.214 64 L C 2.392 179.329 176.870 0.112 0.000 1.097 64 L CA 1.534 56.413 54.840 0.065 0.000 0.764 64 L CB -0.944 41.132 42.059 0.029 0.000 0.900 64 L HN 0.525 nan 8.230 nan 0.000 0.436 65 H N 0.174 119.251 119.070 0.011 0.000 2.253 65 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 65 H C 2.185 177.516 175.328 0.006 0.000 1.064 65 H CA 1.189 57.242 56.048 0.009 0.000 1.264 65 H CB 0.017 29.792 29.762 0.021 0.000 1.371 65 H HN 0.272 nan 8.280 nan 0.000 0.493 66 G N 1.380 110.173 108.800 -0.011 0.000 2.586 66 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.218 66 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.218 66 G C 1.708 176.590 174.900 -0.031 0.000 1.216 66 G CA 1.239 46.282 45.100 -0.095 0.000 0.786 66 G HN 0.446 nan 8.290 nan 0.000 0.583 67 L N 0.906 122.133 121.223 0.005 0.000 1.997 67 L HA -0.213 4.127 4.340 -0.000 0.000 0.227 67 L C 2.909 179.787 176.870 0.012 0.000 1.087 67 L CA 3.330 58.176 54.840 0.009 0.000 0.797 67 L CB -1.326 40.745 42.059 0.019 0.000 0.902 67 L HN 0.306 nan 8.230 nan 0.000 0.441 68 T N -0.413 114.161 114.554 0.033 0.000 2.580 68 T HA -0.294 4.056 4.350 -0.000 0.000 0.265 68 T C 1.871 176.587 174.700 0.026 0.000 1.063 68 T CA 1.898 64.019 62.100 0.035 0.000 1.170 68 T CB -0.500 68.403 68.868 0.058 0.000 0.863 68 T HN 0.416 nan 8.240 nan 0.000 0.418 69 R N 1.245 121.764 120.500 0.031 0.000 2.140 69 R HA -0.153 4.187 4.340 -0.000 0.000 0.250 69 R C 2.249 178.544 176.300 -0.009 0.000 1.150 69 R CA 2.502 58.606 56.100 0.006 0.000 0.966 69 R CB -1.390 28.883 30.300 -0.046 0.000 0.869 69 R HN 0.362 nan 8.270 nan 0.000 0.445 70 T N 0.699 115.243 114.554 -0.016 0.000 2.809 70 T HA -0.005 4.345 4.350 -0.000 0.000 0.260 70 T C 1.491 176.187 174.700 -0.008 0.000 1.039 70 T CA 0.985 63.075 62.100 -0.015 0.000 1.141 70 T CB -0.318 68.538 68.868 -0.020 0.000 0.869 70 T HN 0.173 nan 8.240 nan 0.000 0.437 71 L N 1.267 122.488 121.223 -0.003 0.000 2.129 71 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 71 L C 1.940 178.809 176.870 -0.003 0.000 1.087 71 L CA 1.625 56.464 54.840 -0.002 0.000 0.757 71 L CB -0.639 41.421 42.059 0.002 0.000 0.896 71 L HN 0.339 nan 8.230 nan 0.000 0.434 72 I N -1.581 118.989 120.570 -0.000 0.000 2.480 72 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 72 I C 2.502 178.617 176.117 -0.004 0.000 1.124 72 I CA 0.736 62.035 61.300 -0.001 0.000 1.444 72 I CB -0.586 37.416 38.000 0.003 0.000 1.098 72 I HN 0.266 nan 8.210 nan 0.000 0.428 73 A N 1.679 124.496 122.820 -0.005 0.000 1.873 73 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 73 A C 1.946 179.525 177.584 -0.008 0.000 1.193 73 A CA 2.152 54.185 52.037 -0.006 0.000 0.629 73 A CB -0.843 18.152 19.000 -0.008 0.000 0.826 73 A HN 0.434 nan 8.150 nan 0.000 0.447 74 N N 0.180 118.875 118.700 -0.009 0.000 2.430 74 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 74 N C 1.598 177.100 175.510 -0.013 0.000 1.032 74 N CA 1.255 54.299 53.050 -0.010 0.000 0.893 74 N CB -0.403 38.079 38.487 -0.009 0.000 0.957 74 N HN 0.569 nan 8.380 nan 0.000 0.442 75 A N 0.252 123.064 122.820 -0.013 0.000 1.878 75 A HA 0.047 4.367 4.320 -0.000 0.000 0.213 75 A C 2.448 180.021 177.584 -0.018 0.000 1.192 75 A CA 0.556 52.583 52.037 -0.016 0.000 0.619 75 A CB -0.487 18.505 19.000 -0.013 0.000 0.837 75 A HN 0.055 nan 8.150 nan 0.000 0.446 76 V N 0.695 120.601 119.914 -0.013 0.000 2.237 76 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 76 V C 2.541 178.626 176.094 -0.014 0.000 1.046 76 V CA 2.387 64.679 62.300 -0.013 0.000 1.007 76 V CB -0.669 31.149 31.823 -0.008 0.000 0.638 76 V HN 0.663 nan 8.190 nan 0.000 0.445 77 K N 0.263 120.657 120.400 -0.011 0.000 2.211 77 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 77 K C 1.912 178.502 176.600 -0.017 0.000 1.047 77 K CA 1.478 57.760 56.287 -0.008 0.000 0.935 77 K CB -0.446 32.052 32.500 -0.003 0.000 0.728 77 K HN 0.543 nan 8.250 nan 0.000 0.452 78 G N 0.143 108.927 108.800 -0.026 0.000 2.650 78 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.214 78 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.214 78 G C 1.150 176.011 174.900 -0.065 0.000 1.136 78 G CA 0.703 45.777 45.100 -0.043 0.000 0.789 78 G HN 0.292 nan 8.290 nan 0.000 0.536 79 V N -1.760 118.122 119.914 -0.053 0.000 3.661 79 V HA 0.267 4.387 4.120 -0.000 0.000 0.271 79 V C 1.208 177.267 176.094 -0.058 0.000 1.315 79 V CA 0.782 63.045 62.300 -0.061 0.000 1.072 79 V CB 0.290 32.087 31.823 -0.043 0.000 0.830 79 V HN 0.262 nan 8.190 nan 0.000 0.443 80 S N 0.068 115.742 115.700 -0.044 0.000 2.384 80 S HA 0.586 5.056 4.470 -0.000 0.000 0.227 80 S C -0.438 174.153 174.600 -0.015 0.000 1.257 80 S CA -0.281 57.904 58.200 -0.026 0.000 1.249 80 S CB -0.318 62.875 63.200 -0.011 0.000 1.018 80 S HN 0.615 nan 8.310 nan 0.000 0.478 81 E N -0.486 119.684 120.200 -0.051 0.000 7.497 81 E HA 0.112 4.462 4.350 -0.000 0.000 0.252 81 E C 0.110 176.716 176.600 0.011 0.000 0.836 81 E CA 0.778 57.170 56.400 -0.013 0.000 1.569 81 E CB -1.309 28.460 29.700 0.116 0.000 0.905 81 E HN 0.778 nan 8.360 nan 0.000 0.263 82 G N 1.310 110.090 108.800 -0.034 0.000 5.371 82 G HA2 0.195 4.155 3.960 -0.000 0.000 0.208 82 G HA3 0.195 4.155 3.960 -0.000 0.000 0.208 82 G C 0.161 175.105 174.900 0.073 0.000 0.815 82 G CA -0.225 44.894 45.100 0.032 0.000 0.735 82 G HN 0.285 nan 8.290 nan 0.000 0.284 83 Y N 2.563 122.859 120.300 -0.007 0.000 2.108 83 Y HA 0.116 4.666 4.550 -0.000 0.000 0.232 83 Y C 2.169 178.069 175.900 0.001 0.000 1.037 83 Y CA 0.782 58.879 58.100 -0.006 0.000 1.027 83 Y CB -1.345 37.116 38.460 0.001 0.000 0.969 83 Y HN 0.684 nan 8.280 nan 0.000 0.498 84 S N -0.886 114.952 115.700 0.231 0.000 3.381 84 S HA -0.327 4.143 4.470 -0.000 0.000 0.636 84 S C -0.299 174.359 174.600 0.097 0.000 2.614 84 S CA 0.039 58.303 58.200 0.107 0.000 2.810 84 S CB -1.091 62.154 63.200 0.075 0.000 0.331 84 S HN 0.785 nan 8.310 nan 0.000 1.788 85 K N 0.464 120.907 120.400 0.071 0.000 5.946 85 K HA -0.116 4.204 4.320 -0.000 0.000 0.541 85 K C 0.891 177.578 176.600 0.144 0.000 1.298 85 K CA 1.291 57.635 56.287 0.096 0.000 1.487 85 K CB -1.121 31.444 32.500 0.108 0.000 1.783 85 K HN 0.692 nan 8.250 nan 0.000 0.380 86 E N 2.619 122.906 120.200 0.144 0.000 2.223 86 E HA 0.089 4.439 4.350 -0.000 0.000 0.267 86 E C 0.247 176.961 176.600 0.190 0.000 0.857 86 E CA 0.639 57.130 56.400 0.151 0.000 1.467 86 E CB -0.025 29.754 29.700 0.131 0.000 0.965 86 E HN 0.537 nan 8.360 nan 0.000 0.591 87 L N -0.307 121.043 121.223 0.212 0.000 1.622 87 L HA -0.129 4.211 4.340 -0.000 0.000 0.547 87 L C -1.706 175.238 176.870 0.123 0.000 0.999 87 L CA -0.439 54.500 54.840 0.164 0.000 1.170 87 L CB -0.510 41.620 42.059 0.119 0.000 2.042 87 L HN 0.198 nan 8.230 nan 0.000 1.095 88 L N 5.029 126.336 121.223 0.141 0.000 2.313 88 L HA 0.419 4.759 4.340 -0.000 0.000 0.283 88 L C 0.971 177.935 176.870 0.156 0.000 1.013 88 L CA -0.208 54.703 54.840 0.118 0.000 0.816 88 L CB 1.409 43.523 42.059 0.092 0.000 1.236 88 L HN 0.559 nan 8.230 nan 0.000 0.419 89 I N 0.268 120.913 120.570 0.125 0.000 3.428 89 I HA 0.022 4.192 4.170 -0.000 0.000 0.286 89 I C 0.537 176.753 176.117 0.166 0.000 1.287 89 I CA 0.030 61.432 61.300 0.170 0.000 1.396 89 I CB -1.224 36.867 38.000 0.152 0.000 1.062 89 I HN 0.573 nan 8.210 nan 0.000 0.471 90 K N 3.178 123.615 120.400 0.061 0.000 2.587 90 K HA -0.013 4.307 4.320 -0.000 0.000 0.252 90 K C 0.438 176.985 176.600 -0.088 0.000 1.092 90 K CA 1.116 57.369 56.287 -0.056 0.000 1.135 90 K CB -1.642 30.710 32.500 -0.245 0.000 0.921 90 K HN 0.738 nan 8.250 nan 0.000 0.504 91 G N 2.072 110.783 108.800 -0.147 0.000 2.139 91 G HA2 0.295 4.255 3.960 -0.000 0.000 0.315 91 G HA3 0.295 4.255 3.960 -0.000 0.000 0.315 91 G C 0.579 175.328 174.900 -0.251 0.000 1.599 91 G CA -0.977 43.886 45.100 -0.395 0.000 0.960 91 G HN 0.219 nan 8.290 nan 0.000 0.615 92 I N 1.823 122.273 120.570 -0.201 0.000 2.504 92 I HA -0.322 3.848 4.170 -0.000 0.000 0.230 92 I C 2.611 178.735 176.117 0.012 0.000 0.933 92 I CA 2.951 64.201 61.300 -0.083 0.000 1.236 92 I CB -0.490 37.460 38.000 -0.082 0.000 0.947 92 I HN 0.664 nan 8.210 nan 0.000 0.390 93 G N -2.151 106.713 108.800 0.108 0.000 3.126 93 G HA2 0.096 4.056 3.960 -0.000 0.000 0.224 93 G HA3 0.096 4.056 3.960 -0.000 0.000 0.224 93 G C -0.047 175.028 174.900 0.292 0.000 1.142 93 G CA -0.215 44.993 45.100 0.180 0.000 0.759 93 G HN 0.155 nan 8.290 nan 0.000 0.550 94 Y N 1.790 122.093 120.300 0.006 0.000 2.377 94 Y HA 0.498 5.048 4.550 -0.000 0.000 0.330 94 Y C 1.064 176.969 175.900 0.009 0.000 1.108 94 Y CA -1.328 56.780 58.100 0.013 0.000 1.308 94 Y CB 0.417 38.893 38.460 0.026 0.000 1.216 94 Y HN 0.363 nan 8.280 nan 0.000 0.518 95 R N 0.942 121.520 120.500 0.131 0.000 2.728 95 R HA 0.966 5.306 4.340 -0.000 0.000 0.274 95 R C -2.085 174.225 176.300 0.017 0.000 1.030 95 R CA -1.270 54.870 56.100 0.067 0.000 0.876 95 R CB 1.333 31.661 30.300 0.047 0.000 1.259 95 R HN 0.577 nan 8.270 nan 0.000 0.468 96 A N 1.156 123.975 122.820 -0.000 0.000 2.455 96 A HA 0.727 5.047 4.320 -0.000 0.000 0.300 96 A C -0.860 176.701 177.584 -0.038 0.000 1.040 96 A CA -0.968 51.048 52.037 -0.036 0.000 0.697 96 A CB 1.678 20.646 19.000 -0.054 0.000 1.265 96 A HN 0.775 nan 8.150 nan 0.000 0.407 97 R N -0.141 120.327 120.500 -0.053 0.000 3.107 97 R HA 0.811 5.151 4.340 -0.000 0.000 0.220 97 R C -1.410 174.855 176.300 -0.059 0.000 1.602 97 R CA -0.805 55.270 56.100 -0.042 0.000 1.005 97 R CB 0.577 30.858 30.300 -0.033 0.000 2.057 97 R HN 0.586 nan 8.270 nan 0.000 0.531 98 L N 0.437 121.637 121.223 -0.038 0.000 2.563 98 L HA 0.265 4.605 4.340 -0.000 0.000 0.259 98 L C -1.400 175.463 176.870 -0.012 0.000 1.034 98 L CA -0.274 54.547 54.840 -0.031 0.000 0.899 98 L CB 1.913 43.973 42.059 0.001 0.000 1.159 98 L HN 0.286 nan 8.230 nan 0.000 0.456 99 V N 6.556 126.459 119.914 -0.019 0.000 2.157 99 V HA 0.572 4.692 4.120 -0.000 0.000 0.241 99 V C 1.445 177.546 176.094 0.011 0.000 1.349 99 V CA 0.979 63.276 62.300 -0.005 0.000 1.319 99 V CB -1.185 30.631 31.823 -0.011 0.000 1.421 99 V HN 1.116 nan 8.190 nan 0.000 0.501 100 G N 4.047 112.859 108.800 0.020 0.000 2.742 100 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.255 100 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.255 100 G C 0.875 175.807 174.900 0.053 0.000 1.322 100 G CA 0.466 45.585 45.100 0.032 0.000 0.967 100 G HN 0.562 nan 8.290 nan 0.000 0.556 101 R N 1.450 121.991 120.500 0.067 0.000 2.223 101 R HA 0.575 4.915 4.340 -0.000 0.000 0.198 101 R C 1.426 177.830 176.300 0.174 0.000 0.984 101 R CA 1.352 57.517 56.100 0.109 0.000 1.018 101 R CB -0.215 30.138 30.300 0.088 0.000 0.945 101 R HN 1.071 nan 8.270 nan 0.000 0.479 102 A N 1.675 124.559 122.820 0.107 0.000 2.304 102 A HA 0.439 4.759 4.320 -0.000 0.000 0.301 102 A C -0.258 177.298 177.584 -0.047 0.000 1.132 102 A CA -0.756 51.323 52.037 0.071 0.000 0.819 102 A CB 0.540 19.563 19.000 0.038 0.000 1.094 102 A HN 0.427 nan 8.150 nan 0.000 0.492 103 L N -0.005 121.085 121.223 -0.221 0.000 2.309 103 L HA 0.695 5.035 4.340 -0.000 0.000 0.282 103 L C -0.083 176.661 176.870 -0.209 0.000 1.036 103 L CA -0.490 54.186 54.840 -0.273 0.000 0.806 103 L CB 1.518 43.264 42.059 -0.522 0.000 1.220 103 L HN 0.747 nan 8.230 nan 0.000 0.429 104 E N 6.521 126.633 120.200 -0.147 0.000 2.121 104 E HA 0.262 4.612 4.350 -0.000 0.000 0.255 104 E C -1.175 175.349 176.600 -0.126 0.000 0.906 104 E CA -0.786 55.536 56.400 -0.129 0.000 0.745 104 E CB 1.050 30.695 29.700 -0.093 0.000 1.155 104 E HN 0.734 nan 8.360 nan 0.000 0.424 105 L N 2.210 123.349 121.223 -0.141 0.000 2.379 105 L HA 0.590 4.930 4.340 -0.000 0.000 0.269 105 L C 0.047 176.843 176.870 -0.124 0.000 1.084 105 L CA -0.605 54.169 54.840 -0.110 0.000 0.802 105 L CB 0.625 42.627 42.059 -0.094 0.000 1.175 105 L HN 0.368 nan 8.230 nan 0.000 0.448 106 T N -0.681 113.810 114.554 -0.104 0.000 2.912 106 T HA 0.558 4.908 4.350 -0.000 0.000 0.326 106 T C -0.059 174.501 174.700 -0.234 0.000 1.080 106 T CA -0.581 61.438 62.100 -0.134 0.000 1.000 106 T CB 0.691 69.501 68.868 -0.097 0.000 1.008 106 T HN 0.655 nan 8.240 nan 0.000 0.473 107 V N 0.413 120.144 119.914 -0.305 0.000 2.446 107 V HA 0.769 4.889 4.120 -0.000 0.000 0.257 107 V C 1.347 176.747 176.094 -1.157 0.000 1.036 107 V CA -0.242 61.499 62.300 -0.931 0.000 1.196 107 V CB -0.398 31.186 31.823 -0.398 0.000 1.446 107 V HN 1.320 nan 8.190 nan 0.000 0.558 108 G N 1.056 109.318 108.800 -0.897 0.000 2.189 108 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.267 108 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.267 108 G C -0.142 174.569 174.900 -0.315 0.000 0.975 108 G CA 0.555 45.385 45.100 -0.450 0.000 0.644 108 G HN 0.604 nan 8.290 nan 0.000 0.537 109 F N 1.395 121.244 119.950 -0.168 0.000 2.382 109 F HA 0.468 4.995 4.527 -0.000 0.000 0.331 109 F C 1.767 177.552 175.800 -0.025 0.000 1.121 109 F CA 0.020 57.981 58.000 -0.065 0.000 1.183 109 F CB 1.164 40.131 39.000 -0.055 0.000 1.207 109 F HN 0.147 nan 8.300 nan 0.000 0.555 110 S N 1.006 116.828 115.700 0.203 0.000 3.188 110 S HA 0.139 4.609 4.470 -0.000 0.000 0.257 110 S C -0.486 174.245 174.600 0.218 0.000 1.163 110 S CA 0.263 58.550 58.200 0.145 0.000 1.259 110 S CB -1.465 61.801 63.200 0.110 0.000 0.995 110 S HN 0.889 nan 8.310 nan 0.000 0.474 111 H N -0.993 118.128 119.070 0.085 0.000 2.917 111 H HA 0.323 4.879 4.556 -0.000 0.000 0.272 111 H C -3.431 171.913 175.328 0.027 0.000 1.228 111 H CA -0.711 55.359 56.048 0.036 0.000 1.614 111 H CB 0.421 30.190 29.762 0.011 0.000 1.959 111 H HN 0.119 nan 8.280 nan 0.000 0.500 112 P HA 0.321 nan 4.420 nan 0.000 0.281 112 P C -0.807 175.983 177.300 -0.850 0.000 1.249 112 P CA -0.537 62.234 63.100 -0.549 0.000 0.810 112 P CB 1.908 33.427 31.700 -0.302 0.000 1.008 113 V N 2.333 121.967 119.914 -0.467 0.000 2.532 113 V HA 0.315 4.435 4.120 -0.000 0.000 0.295 113 V C 0.378 176.337 176.094 -0.225 0.000 1.041 113 V CA -0.657 61.426 62.300 -0.362 0.000 0.926 113 V CB 1.965 33.575 31.823 -0.356 0.000 0.992 113 V HN 0.287 nan 8.190 nan 0.000 0.457 114 V N 4.628 124.453 119.914 -0.148 0.000 2.495 114 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 114 V C -0.498 175.546 176.094 -0.084 0.000 1.031 114 V CA -0.492 61.744 62.300 -0.106 0.000 0.871 114 V CB 2.103 33.890 31.823 -0.059 0.000 0.988 114 V HN 0.613 nan 8.190 nan 0.000 0.432 115 V N 4.075 123.930 119.914 -0.098 0.000 2.444 115 V HA 0.437 4.557 4.120 -0.000 0.000 0.294 115 V C -0.029 176.073 176.094 0.015 0.000 1.022 115 V CA -0.665 61.604 62.300 -0.052 0.000 0.850 115 V CB 1.790 33.563 31.823 -0.082 0.000 0.992 115 V HN 0.901 nan 8.190 nan 0.000 0.426 116 E N 7.118 127.364 120.200 0.077 0.000 2.283 116 E HA 0.365 4.715 4.350 -0.000 0.000 0.278 116 E C -2.479 174.260 176.600 0.232 0.000 1.027 116 E CA -1.745 54.734 56.400 0.133 0.000 0.843 116 E CB 2.016 31.760 29.700 0.074 0.000 1.062 116 E HN 0.437 nan 8.360 nan 0.000 0.401 117 P HA 0.279 nan 4.420 nan 0.000 0.287 117 P C -2.568 174.746 177.300 0.023 0.000 1.281 117 P CA -1.406 61.787 63.100 0.155 0.000 0.781 117 P CB 0.968 32.666 31.700 -0.004 0.000 0.903 118 P HA 0.158 nan 4.420 nan 0.000 0.274 118 P C 0.083 177.354 177.300 -0.048 0.000 1.256 118 P CA -0.144 62.946 63.100 -0.016 0.000 0.795 118 P CB 0.724 32.418 31.700 -0.010 0.000 1.038 119 E N 0.124 120.303 120.200 -0.035 0.000 2.422 119 E HA 0.262 4.612 4.350 -0.000 0.000 0.260 119 E C 1.290 177.854 176.600 -0.060 0.000 1.108 119 E CA 1.307 57.680 56.400 -0.044 0.000 0.943 119 E CB -0.709 28.974 29.700 -0.029 0.000 0.961 119 E HN 0.787 nan 8.360 nan 0.000 0.443 120 G N 1.916 110.676 108.800 -0.066 0.000 2.179 120 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 120 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 120 G C 0.221 175.059 174.900 -0.102 0.000 0.977 120 G CA 0.372 45.428 45.100 -0.074 0.000 0.641 120 G HN 0.426 nan 8.290 nan 0.000 0.533 121 I N 0.197 120.686 120.570 -0.135 0.000 2.730 121 I HA 0.640 4.810 4.170 -0.000 0.000 0.298 121 I C -0.266 175.690 176.117 -0.267 0.000 1.089 121 I CA -0.820 60.351 61.300 -0.216 0.000 1.041 121 I CB 2.647 40.472 38.000 -0.291 0.000 1.235 121 I HN 0.026 nan 8.210 nan 0.000 0.423 122 T N 3.979 118.353 114.554 -0.301 0.000 2.916 122 T HA 0.540 4.890 4.350 -0.000 0.000 0.305 122 T C -1.039 173.497 174.700 -0.273 0.000 1.119 122 T CA -0.492 61.470 62.100 -0.229 0.000 1.008 122 T CB 1.388 70.224 68.868 -0.055 0.000 1.129 122 T HN 0.153 nan 8.240 nan 0.000 0.480 123 F N 1.653 121.630 119.950 0.045 0.000 2.388 123 F HA 0.452 4.979 4.527 -0.000 0.000 0.358 123 F C 0.732 176.558 175.800 0.043 0.000 1.122 123 F CA -0.957 57.070 58.000 0.044 0.000 1.056 123 F CB 1.289 40.308 39.000 0.031 0.000 1.155 123 F HN 0.387 nan 8.300 nan 0.000 0.461 124 E N 2.455 122.800 120.200 0.242 0.000 2.257 124 E HA 0.275 4.625 4.350 -0.000 0.000 0.278 124 E C -0.554 176.131 176.600 0.141 0.000 1.049 124 E CA 0.072 56.559 56.400 0.144 0.000 0.876 124 E CB 0.945 30.703 29.700 0.097 0.000 1.035 124 E HN 0.361 nan 8.360 nan 0.000 0.419 125 V N 7.246 127.219 119.914 0.099 0.000 2.666 125 V HA 0.313 4.433 4.120 -0.000 0.000 0.306 125 V C -2.101 174.011 176.094 0.030 0.000 1.156 125 V CA -0.573 61.762 62.300 0.058 0.000 1.274 125 V CB 0.281 32.129 31.823 0.041 0.000 1.536 125 V HN 0.812 nan 8.190 nan 0.000 0.640 126 P HA 0.099 nan 4.420 nan 0.000 0.535 126 P C 0.022 177.337 177.300 0.026 0.000 0.815 126 P CA 0.375 63.498 63.100 0.039 0.000 2.509 126 P CB 1.858 33.587 31.700 0.048 0.000 1.141 127 E N -1.208 119.004 120.200 0.020 0.000 1.018 127 E HA 0.081 4.431 4.350 -0.000 0.000 0.173 127 E C -2.557 174.051 176.600 0.014 0.000 2.316 127 E CA -0.029 56.381 56.400 0.015 0.000 1.355 127 E CB -0.531 29.179 29.700 0.016 0.000 0.989 127 E HN -0.125 nan 8.360 nan 0.000 0.803 128 P HA 0.089 nan 4.420 nan 0.000 0.219 128 P C 0.552 177.863 177.300 0.019 0.000 1.129 128 P CA 1.145 64.253 63.100 0.014 0.000 0.910 128 P CB 0.364 32.071 31.700 0.012 0.000 0.853 129 T N -1.837 112.731 114.554 0.023 0.000 3.327 129 T HA 0.423 4.773 4.350 -0.000 0.000 0.244 129 T C 0.204 174.926 174.700 0.037 0.000 1.074 129 T CA -0.584 61.536 62.100 0.033 0.000 1.156 129 T CB -0.241 68.644 68.868 0.028 0.000 1.087 129 T HN -0.068 nan 8.240 nan 0.000 0.575 130 R N 1.345 121.866 120.500 0.036 0.000 3.119 130 R HA 0.305 4.645 4.340 -0.000 0.000 0.294 130 R C -2.215 174.113 176.300 0.046 0.000 1.267 130 R CA -0.206 55.921 56.100 0.045 0.000 1.078 130 R CB 0.983 31.307 30.300 0.040 0.000 1.320 130 R HN 0.255 nan 8.270 nan 0.000 0.380 131 V N 4.390 124.335 119.914 0.052 0.000 2.716 131 V HA 0.637 4.757 4.120 -0.000 0.000 0.304 131 V C -0.065 176.093 176.094 0.107 0.000 1.053 131 V CA -0.631 61.705 62.300 0.058 0.000 0.984 131 V CB 1.722 33.552 31.823 0.011 0.000 1.021 131 V HN 0.780 nan 8.190 nan 0.000 0.467 132 R N 1.650 122.241 120.500 0.152 0.000 2.510 132 R HA 0.607 4.947 4.340 -0.000 0.000 0.287 132 R C -1.908 174.533 176.300 0.235 0.000 1.084 132 R CA -0.568 55.634 56.100 0.170 0.000 0.934 132 R CB 1.026 31.390 30.300 0.107 0.000 1.201 132 R HN 0.287 nan 8.270 nan 0.000 0.431 133 V N 3.339 123.397 119.914 0.241 0.000 2.405 133 V HA 0.274 4.394 4.120 -0.000 0.000 0.264 133 V C -0.043 176.109 176.094 0.096 0.000 1.048 133 V CA -0.141 62.264 62.300 0.175 0.000 0.966 133 V CB 0.931 32.856 31.823 0.170 0.000 1.015 133 V HN 0.860 nan 8.190 nan 0.000 0.477 134 S N 3.520 119.260 115.700 0.066 0.000 2.508 134 S HA 0.814 5.284 4.470 -0.000 0.000 0.284 134 S C 0.440 175.043 174.600 0.004 0.000 1.192 134 S CA -0.282 58.000 58.200 0.136 0.000 1.070 134 S CB 1.640 65.012 63.200 0.287 0.000 1.004 134 S HN 1.041 nan 8.310 nan 0.000 0.493 135 G N 0.619 109.416 108.800 -0.005 0.000 2.690 135 G HA2 0.574 4.534 3.960 -0.000 0.000 0.293 135 G HA3 0.574 4.534 3.960 -0.000 0.000 0.293 135 G C -0.640 174.194 174.900 -0.109 0.000 1.399 135 G CA -0.704 44.353 45.100 -0.072 0.000 0.890 135 G HN 0.542 nan 8.290 nan 0.000 0.485 136 I N 0.722 121.224 120.570 -0.113 0.000 3.855 136 I HA 0.217 4.387 4.170 -0.000 0.000 0.327 136 I C 0.949 177.020 176.117 -0.076 0.000 1.359 136 I CA 0.129 61.358 61.300 -0.118 0.000 1.142 136 I CB 0.225 38.158 38.000 -0.112 0.000 1.041 136 I HN 0.503 nan 8.210 nan 0.000 0.403 137 D N 0.444 120.810 120.400 -0.058 0.000 3.300 137 D HA 0.216 4.856 4.640 -0.000 0.000 0.214 137 D C 1.323 177.608 176.300 -0.025 0.000 1.227 137 D CA 0.318 54.295 54.000 -0.038 0.000 1.341 137 D CB 1.137 41.917 40.800 -0.033 0.000 0.921 137 D HN -0.028 nan 8.370 nan 0.000 0.175 138 K N -1.225 119.166 120.400 -0.015 0.000 1.984 138 K HA -0.146 4.174 4.320 -0.000 0.000 0.160 138 K C 1.302 177.901 176.600 -0.001 0.000 2.589 138 K CA 1.160 57.444 56.287 -0.006 0.000 1.234 138 K CB -1.157 31.338 32.500 -0.008 0.000 2.858 138 K HN 0.050 nan 8.250 nan 0.000 0.360 139 Q N 2.007 121.805 119.800 -0.003 0.000 2.002 139 Q HA -0.007 4.333 4.340 -0.000 0.000 0.204 139 Q C 1.505 177.509 176.000 0.006 0.000 0.988 139 Q CA 2.648 58.452 55.803 0.002 0.000 0.843 139 Q CB -0.206 28.532 28.738 -0.001 0.000 0.908 139 Q HN 0.436 nan 8.270 nan 0.000 0.420 140 K N -0.403 119.996 120.400 -0.002 0.000 2.057 140 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 140 K C 2.089 178.691 176.600 0.003 0.000 1.049 140 K CA 1.491 57.776 56.287 -0.003 0.000 0.931 140 K CB -0.213 32.276 32.500 -0.019 0.000 0.714 140 K HN 0.154 nan 8.250 nan 0.000 0.440 141 V N 0.686 120.601 119.914 0.001 0.000 2.214 141 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 141 V C 2.419 178.544 176.094 0.050 0.000 1.047 141 V CA 2.271 64.581 62.300 0.017 0.000 0.998 141 V CB -1.324 30.511 31.823 0.020 0.000 0.633 141 V HN 0.494 nan 8.190 nan 0.000 0.446 142 G N -1.147 107.680 108.800 0.045 0.000 2.545 142 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.222 142 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.222 142 G C 1.575 176.527 174.900 0.087 0.000 1.126 142 G CA 1.098 46.236 45.100 0.064 0.000 0.754 142 G HN 0.442 nan 8.290 nan 0.000 0.583 143 Q N 0.020 119.857 119.800 0.062 0.000 1.990 143 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 143 Q C 3.044 179.090 176.000 0.076 0.000 0.980 143 Q CA 1.219 57.059 55.803 0.061 0.000 0.832 143 Q CB -0.740 28.021 28.738 0.038 0.000 0.897 143 Q HN 0.351 nan 8.270 nan 0.000 0.427 144 V N 1.373 121.332 119.914 0.074 0.000 2.469 144 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 144 V C 2.403 178.580 176.094 0.139 0.000 1.064 144 V CA 1.610 63.970 62.300 0.101 0.000 1.066 144 V CB -1.117 30.761 31.823 0.092 0.000 0.667 144 V HN 0.354 nan 8.190 nan 0.000 0.461 145 A N 0.144 123.055 122.820 0.153 0.000 1.877 145 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 145 A C 2.472 180.145 177.584 0.148 0.000 1.186 145 A CA 2.188 54.347 52.037 0.203 0.000 0.620 145 A CB -0.848 18.322 19.000 0.282 0.000 0.822 145 A HN 0.568 nan 8.150 nan 0.000 0.443 146 A N 0.545 123.456 122.820 0.151 0.000 1.851 146 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 146 A C 1.903 179.500 177.584 0.022 0.000 1.195 146 A CA 1.883 53.974 52.037 0.090 0.000 0.622 146 A CB -1.177 17.883 19.000 0.100 0.000 0.831 146 A HN 0.749 nan 8.150 nan 0.000 0.444 147 N N -0.093 118.631 118.700 0.041 0.000 2.037 147 N HA -0.197 4.543 4.740 -0.000 0.000 0.196 147 N C 1.656 177.169 175.510 0.006 0.000 1.034 147 N CA 1.503 54.568 53.050 0.024 0.000 0.861 147 N CB -0.418 38.094 38.487 0.041 0.000 1.039 147 N HN 0.353 nan 8.380 nan 0.000 0.427 148 I N 1.587 122.173 120.570 0.027 0.000 2.068 148 I HA -0.320 3.850 4.170 -0.000 0.000 0.238 148 I C 2.600 178.691 176.117 -0.042 0.000 1.046 148 I CA 1.464 62.765 61.300 0.001 0.000 1.306 148 I CB -1.204 36.820 38.000 0.040 0.000 1.023 148 I HN 0.257 nan 8.210 nan 0.000 0.399 149 R N 1.067 121.510 120.500 -0.094 0.000 2.105 149 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 149 R C 1.894 178.123 176.300 -0.119 0.000 1.135 149 R CA 1.718 57.709 56.100 -0.183 0.000 0.967 149 R CB -0.207 29.840 30.300 -0.421 0.000 0.861 149 R HN 0.363 nan 8.270 nan 0.000 0.442 150 A N 0.940 123.715 122.820 -0.075 0.000 2.261 150 A HA 0.083 4.403 4.320 -0.000 0.000 0.208 150 A C 0.966 178.547 177.584 -0.005 0.000 1.223 150 A CA 0.096 52.110 52.037 -0.039 0.000 0.833 150 A CB -0.116 18.872 19.000 -0.021 0.000 0.830 150 A HN 0.238 nan 8.150 nan 0.000 0.483 151 I N 1.344 121.914 120.570 0.000 0.000 3.426 151 I HA -0.013 4.157 4.170 -0.000 0.000 0.295 151 I C 0.847 177.050 176.117 0.143 0.000 1.215 151 I CA 0.456 61.770 61.300 0.024 0.000 1.383 151 I CB -2.597 35.400 38.000 -0.004 0.000 1.110 151 I HN 0.707 nan 8.210 nan 0.000 0.540 152 R N 0.911 121.471 120.500 0.100 0.000 1.430 152 R HA -0.240 4.100 4.340 -0.000 0.000 0.469 152 R C -0.803 175.536 176.300 0.065 0.000 1.339 152 R CA 0.532 56.694 56.100 0.105 0.000 1.404 152 R CB -0.363 30.068 30.300 0.219 0.000 3.597 152 R HN 0.196 nan 8.270 nan 0.000 0.523 153 K N 0.495 120.894 120.400 -0.001 0.000 6.384 153 K HA 0.181 4.500 4.320 -0.000 0.000 0.807 153 K C -3.022 173.475 176.600 -0.173 0.000 0.954 153 K CA -0.179 56.084 56.287 -0.040 0.000 0.994 153 K CB -0.508 31.983 32.500 -0.014 0.000 1.833 153 K HN 0.716 nan 8.250 nan 0.000 0.905 154 P HA -0.190 nan 4.420 nan 0.000 0.136 154 P C -0.665 176.458 177.300 -0.295 0.000 0.937 154 P CA 1.777 64.533 63.100 -0.572 0.000 0.951 154 P CB -0.365 30.824 31.700 -0.851 0.000 1.428 155 S N -0.494 115.086 115.700 -0.200 0.000 2.574 155 S HA 0.216 4.686 4.470 -0.000 0.000 0.158 155 S C 0.645 175.129 174.600 -0.192 0.000 0.771 155 S CA 0.232 58.328 58.200 -0.173 0.000 1.715 155 S CB -0.576 62.535 63.200 -0.147 0.000 1.155 155 S HN 0.688 nan 8.310 nan 0.000 0.565 156 A N 0.508 123.257 122.820 -0.120 0.000 2.599 156 A HA 0.284 4.604 4.320 -0.000 0.000 0.240 156 A C 0.332 177.783 177.584 -0.222 0.000 1.109 156 A CA 1.063 53.028 52.037 -0.120 0.000 0.798 156 A CB -0.157 18.852 19.000 0.014 0.000 1.050 156 A HN 0.584 nan 8.150 nan 0.000 0.518 157 Y N -0.548 119.505 120.300 -0.411 0.000 2.458 157 Y HA 0.193 4.743 4.550 -0.000 0.000 0.256 157 Y C 0.182 175.850 175.900 -0.387 0.000 1.159 157 Y CA 0.777 58.633 58.100 -0.407 0.000 1.261 157 Y CB 0.292 38.473 38.460 -0.466 0.000 1.119 157 Y HN 0.828 nan 8.280 nan 0.000 0.524 158 H N -3.002 116.155 119.070 0.145 0.000 3.212 158 H HA 0.283 4.839 4.556 -0.000 0.000 0.214 158 H C -0.693 174.653 175.328 0.030 0.000 1.287 158 H CA -1.658 54.435 56.048 0.075 0.000 1.391 158 H CB -1.503 28.290 29.762 0.051 0.000 2.270 158 H HN 0.088 nan 8.280 nan 0.000 0.582 159 E N 1.615 121.915 120.200 0.165 0.000 2.393 159 E HA -0.201 4.149 4.350 -0.000 0.000 0.169 159 E C -0.764 175.884 176.600 0.081 0.000 1.591 159 E CA 0.591 57.033 56.400 0.069 0.000 0.661 159 E CB -0.463 29.199 29.700 -0.062 0.000 1.097 159 E HN 0.509 nan 8.360 nan 0.000 0.356 160 K N 0.758 121.293 120.400 0.226 0.000 2.501 160 K HA 0.699 5.019 4.320 -0.000 0.000 0.252 160 K C 0.208 176.956 176.600 0.246 0.000 0.934 160 K CA 0.069 56.413 56.287 0.095 0.000 0.797 160 K CB 2.232 34.741 32.500 0.016 0.000 1.270 160 K HN 0.495 nan 8.250 nan 0.000 0.431 161 G N 1.464 110.365 108.800 0.169 0.000 2.525 161 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.685 161 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.685 161 G C -0.694 174.394 174.900 0.313 0.000 1.290 161 G CA -1.066 44.194 45.100 0.268 0.000 0.915 161 G HN 0.476 nan 8.290 nan 0.000 0.548 162 I N 2.048 122.704 120.570 0.143 0.000 2.372 162 I HA 0.246 4.416 4.170 -0.000 0.000 0.298 162 I C 0.529 176.604 176.117 -0.069 0.000 1.137 162 I CA -0.212 61.136 61.300 0.079 0.000 1.314 162 I CB -0.516 37.488 38.000 0.006 0.000 1.444 162 I HN 0.369 nan 8.210 nan 0.000 0.541 163 Y N 5.292 125.563 120.300 -0.048 0.000 2.378 163 Y HA 0.369 4.919 4.550 -0.000 0.000 0.351 163 Y C 0.023 175.886 175.900 -0.063 0.000 1.351 163 Y CA -0.111 57.956 58.100 -0.055 0.000 1.616 163 Y CB 0.444 38.912 38.460 0.013 0.000 1.622 163 Y HN 0.239 nan 8.280 nan 0.000 0.568 164 Y N -1.339 119.081 120.300 0.200 0.000 2.562 164 Y HA 0.558 5.108 4.550 -0.000 0.000 0.343 164 Y C -0.018 175.956 175.900 0.122 0.000 1.025 164 Y CA -2.103 56.068 58.100 0.118 0.000 1.082 164 Y CB 1.527 40.032 38.460 0.076 0.000 1.264 164 Y HN 0.518 nan 8.280 nan 0.000 0.478 165 A N 1.735 124.715 122.820 0.266 0.000 3.052 165 A HA 0.512 4.832 4.320 -0.000 0.000 0.266 165 A C 0.741 178.394 177.584 0.115 0.000 1.855 165 A CA 1.241 53.367 52.037 0.148 0.000 1.473 165 A CB -1.453 17.606 19.000 0.098 0.000 1.038 165 A HN 0.995 nan 8.150 nan 0.000 0.619 166 G N 0.143 109.033 108.800 0.149 0.000 2.927 166 G HA2 0.337 4.297 3.960 -0.000 0.000 0.111 166 G HA3 0.337 4.297 3.960 -0.000 0.000 0.111 166 G C -0.537 174.450 174.900 0.145 0.000 1.198 166 G CA -0.068 45.098 45.100 0.109 0.000 1.382 166 G HN 0.916 nan 8.290 nan 0.000 0.663 167 E N 1.573 121.867 120.200 0.157 0.000 1.268 167 E HA -0.172 4.178 4.350 -0.000 0.000 0.362 167 E C -1.494 175.218 176.600 0.186 0.000 0.598 167 E CA 0.709 57.211 56.400 0.171 0.000 1.365 167 E CB 0.079 29.906 29.700 0.212 0.000 0.354 167 E HN 0.345 nan 8.360 nan 0.000 0.382 168 P HA -0.019 nan 4.420 nan 0.000 0.212 168 P C 0.851 178.217 177.300 0.110 0.000 1.171 168 P CA 0.646 63.801 63.100 0.092 0.000 0.892 168 P CB 0.230 31.961 31.700 0.053 0.000 0.769 169 V N -0.266 119.701 119.914 0.088 0.000 3.713 169 V HA -0.203 3.917 4.120 -0.000 0.000 0.529 169 V C 0.238 176.366 176.094 0.055 0.000 0.682 169 V CA 1.045 63.388 62.300 0.072 0.000 2.089 169 V CB -0.125 31.757 31.823 0.099 0.000 2.494 169 V HN 0.363 nan 8.190 nan 0.000 0.516 170 R N 0.987 121.509 120.500 0.038 0.000 3.147 170 R HA 0.628 4.968 4.340 -0.000 0.000 0.139 170 R C -0.222 176.105 176.300 0.046 0.000 0.919 170 R CA 0.061 56.186 56.100 0.041 0.000 0.577 170 R CB -0.618 29.703 30.300 0.035 0.000 0.955 170 R HN 0.771 nan 8.270 nan 0.000 0.377 171 L N 0.000 121.263 121.223 0.066 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 54.919 54.840 0.131 0.000 0.813 171 L CB 0.000 42.140 42.059 0.135 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502