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 2ph1_1_A DATA FIRST_RESID 4 DATA SEQUENCE RVTDEEIKER LGKIKSRIAV XSGKGGVGKS TVTALLAVHY ARQGKKVGIL DATA SEQUENCE DADFLGPSIP ILFGLRNARI AVSAEGLEPV LTQKYGIKVX SXQFLLPKEN DATA SEQUENCE TPVIWRGPLI AGXIREFLGR VAWGELDHLL IDLPPGTGDA PLTVXQDAKP DATA SEQUENCE TGVVVVSTPQ ELTAVIVEKA INXAEETNTS VLGLVENXSY FVCPNCGHKS DATA SEQUENCE YIFGEGKGES LAKKYNIGFF TSIPIEEELI KLADSGRIEE YEKDWFE 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.290 176.300 -0.017 0.000 0.893 4 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 4 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 5 V N 3.826 123.729 119.914 -0.019 0.000 2.814 5 V HA 0.114 4.233 4.120 -0.001 0.000 0.307 5 V C 0.172 176.264 176.094 -0.002 0.000 1.089 5 V CA 1.450 63.746 62.300 -0.006 0.000 1.212 5 V CB 1.043 32.865 31.823 -0.001 0.000 0.912 5 V HN 0.517 nan 8.190 nan 0.000 0.497 6 T N 1.768 116.325 114.554 0.004 0.000 2.949 6 T HA 0.412 4.761 4.350 -0.001 0.000 0.287 6 T C 0.645 175.351 174.700 0.010 0.000 1.034 6 T CA -0.239 61.864 62.100 0.004 0.000 1.018 6 T CB 1.424 70.294 68.868 0.003 0.000 1.135 6 T HN 0.592 nan 8.240 nan 0.000 0.532 7 D N 0.562 120.966 120.400 0.008 0.000 2.104 7 D HA -0.114 4.525 4.640 -0.001 0.000 0.194 7 D C 2.026 178.332 176.300 0.011 0.000 0.994 7 D CA 2.030 56.035 54.000 0.009 0.000 0.830 7 D CB -0.196 40.608 40.800 0.006 0.000 0.959 7 D HN 0.931 nan 8.370 nan 0.000 0.452 8 E N 0.765 120.970 120.200 0.009 0.000 2.265 8 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 8 E C 1.578 178.186 176.600 0.014 0.000 0.996 8 E CA 1.262 57.667 56.400 0.009 0.000 0.832 8 E CB -0.314 29.390 29.700 0.007 0.000 0.756 8 E HN 0.354 nan 8.360 nan 0.000 0.491 9 E N 0.342 120.552 120.200 0.017 0.000 2.122 9 E HA 0.034 4.383 4.350 -0.001 0.000 0.190 9 E C 2.075 178.697 176.600 0.037 0.000 0.977 9 E CA 0.805 57.219 56.400 0.025 0.000 0.820 9 E CB -0.022 29.692 29.700 0.023 0.000 0.770 9 E HN 0.349 nan 8.360 nan 0.000 0.462 10 I N 1.393 121.985 120.570 0.036 0.000 2.252 10 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 10 I C 2.570 178.709 176.117 0.037 0.000 1.102 10 I CA 0.825 62.154 61.300 0.048 0.000 1.385 10 I CB -0.209 37.815 38.000 0.040 0.000 1.064 10 I HN 0.009 nan 8.210 nan 0.000 0.414 11 K N 1.514 121.927 120.400 0.022 0.000 2.097 11 K HA -0.234 4.085 4.320 -0.001 0.000 0.206 11 K C 1.885 178.493 176.600 0.014 0.000 1.049 11 K CA 1.620 57.914 56.287 0.012 0.000 0.933 11 K CB -0.174 32.330 32.500 0.006 0.000 0.717 11 K HN 0.343 nan 8.250 nan 0.000 0.442 12 E N 0.196 120.408 120.200 0.021 0.000 2.110 12 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 12 E C 2.115 178.735 176.600 0.033 0.000 0.988 12 E CA 0.926 57.339 56.400 0.022 0.000 0.804 12 E CB 0.085 29.798 29.700 0.022 0.000 0.745 12 E HN 0.128 nan 8.360 nan 0.000 0.458 13 R N 0.582 121.114 120.500 0.053 0.000 2.056 13 R HA -0.034 4.306 4.340 -0.001 0.000 0.227 13 R C 2.440 178.782 176.300 0.070 0.000 1.149 13 R CA 1.266 57.420 56.100 0.090 0.000 0.937 13 R CB -0.675 29.712 30.300 0.145 0.000 0.835 13 R HN 0.157 nan 8.270 nan 0.000 0.430 14 L N 0.052 121.298 121.223 0.038 0.000 2.127 14 L HA -0.084 4.256 4.340 -0.001 0.000 0.211 14 L C 2.416 179.268 176.870 -0.031 0.000 1.089 14 L CA 1.444 56.270 54.840 -0.023 0.000 0.757 14 L CB -1.012 41.023 42.059 -0.039 0.000 0.899 14 L HN 0.533 nan 8.230 nan 0.000 0.434 15 G N 0.255 109.047 108.800 -0.013 0.000 2.475 15 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.220 15 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.220 15 G C 1.624 176.510 174.900 -0.024 0.000 1.125 15 G CA 0.462 45.550 45.100 -0.020 0.000 0.755 15 G HN 0.235 nan 8.290 nan 0.000 0.565 16 K N -0.167 120.229 120.400 -0.007 0.000 2.362 16 K HA 0.030 4.349 4.320 -0.001 0.000 0.200 16 K C 0.428 177.010 176.600 -0.031 0.000 1.046 16 K CA 0.139 56.423 56.287 -0.006 0.000 0.952 16 K CB -0.019 32.497 32.500 0.027 0.000 0.753 16 K HN 0.312 nan 8.250 nan 0.000 0.466 17 I N 1.650 122.187 120.570 -0.056 0.000 2.325 17 I HA 0.037 4.207 4.170 -0.001 0.000 0.291 17 I C 1.356 177.397 176.117 -0.127 0.000 1.019 17 I CA 0.048 61.286 61.300 -0.103 0.000 1.302 17 I CB 1.320 39.229 38.000 -0.151 0.000 1.401 17 I HN -0.116 nan 8.210 nan 0.000 0.485 18 K N 2.218 122.521 120.400 -0.163 0.000 2.097 18 K HA 0.008 4.327 4.320 -0.001 0.000 0.205 18 K C 0.602 177.071 176.600 -0.219 0.000 1.050 18 K CA 0.877 57.053 56.287 -0.185 0.000 0.938 18 K CB 0.065 32.431 32.500 -0.223 0.000 0.718 18 K HN 0.537 nan 8.250 nan 0.000 0.442 19 S N 0.345 115.875 115.700 -0.283 0.000 2.647 19 S HA 0.373 4.842 4.470 -0.001 0.000 0.300 19 S C -1.330 173.176 174.600 -0.157 0.000 1.129 19 S CA -0.924 57.135 58.200 -0.235 0.000 1.029 19 S CB 0.815 63.793 63.200 -0.370 0.000 1.007 19 S HN 0.094 nan 8.310 nan 0.000 0.484 20 R N 4.483 124.917 120.500 -0.110 0.000 2.335 20 R HA 0.454 4.793 4.340 -0.001 0.000 0.302 20 R C -0.893 175.370 176.300 -0.063 0.000 1.147 20 R CA -0.276 55.760 56.100 -0.107 0.000 1.111 20 R CB 0.734 30.966 30.300 -0.114 0.000 1.122 20 R HN 0.531 nan 8.270 nan 0.000 0.557 21 I N 2.316 122.860 120.570 -0.042 0.000 2.304 21 I HA 0.325 4.495 4.170 -0.001 0.000 0.291 21 I C 0.393 176.496 176.117 -0.023 0.000 1.018 21 I CA -0.508 60.783 61.300 -0.015 0.000 1.260 21 I CB 1.550 39.559 38.000 0.015 0.000 1.390 21 I HN 0.523 nan 8.210 nan 0.000 0.475 22 A N 6.833 129.642 122.820 -0.017 0.000 2.306 22 A HA 0.783 5.102 4.320 -0.001 0.000 0.314 22 A C -0.153 177.430 177.584 -0.002 0.000 1.164 22 A CA -0.395 51.633 52.037 -0.016 0.000 0.822 22 A CB 0.954 19.943 19.000 -0.018 0.000 1.130 22 A HN 0.491 nan 8.150 nan 0.000 0.496 26 G N 0.444 109.225 108.800 -0.031 0.000 2.683 26 G HA2 0.335 4.295 3.960 -0.001 0.000 0.260 26 G HA3 0.335 4.295 3.960 -0.001 0.000 0.260 26 G C 0.504 175.383 174.900 -0.036 0.000 1.238 26 G CA -0.357 44.724 45.100 -0.032 0.000 0.934 26 G HN 0.913 nan 8.290 nan 0.000 0.534 27 K N -0.038 120.343 120.400 -0.033 0.000 2.144 27 K HA -0.179 4.140 4.320 -0.001 0.000 0.209 27 K C 2.588 179.170 176.600 -0.031 0.000 1.047 27 K CA 1.581 57.848 56.287 -0.032 0.000 0.927 27 K CB -0.369 32.117 32.500 -0.023 0.000 0.716 27 K HN 0.482 nan 8.250 nan 0.000 0.454 28 G N 0.386 109.167 108.800 -0.031 0.000 2.453 28 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.215 28 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.215 28 G C 1.171 176.049 174.900 -0.036 0.000 1.201 28 G CA 1.079 46.159 45.100 -0.033 0.000 0.784 28 G HN 0.488 nan 8.290 nan 0.000 0.545 29 G N -1.388 107.388 108.800 -0.040 0.000 2.153 29 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.252 29 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.252 29 G C 0.471 175.346 174.900 -0.043 0.000 0.994 29 G CA 0.482 45.560 45.100 -0.037 0.000 0.698 29 G HN 1.387 nan 8.290 nan 0.000 0.521 30 V N 0.244 120.121 119.914 -0.061 0.000 2.409 30 V HA 0.481 4.600 4.120 -0.001 0.000 0.270 30 V C 1.560 177.598 176.094 -0.093 0.000 1.019 30 V CA 2.046 64.297 62.300 -0.082 0.000 1.066 30 V CB 0.226 31.979 31.823 -0.117 0.000 1.021 30 V HN 2.147 nan 8.190 nan 0.000 0.476 31 G N 4.593 113.348 108.800 -0.075 0.000 2.195 31 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.224 31 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.224 31 G C 1.040 175.917 174.900 -0.038 0.000 0.990 31 G CA 0.591 45.646 45.100 -0.075 0.000 0.639 31 G HN 0.865 nan 8.290 nan 0.000 0.514 32 K N 0.922 121.306 120.400 -0.026 0.000 1.978 32 K HA -0.079 4.240 4.320 -0.001 0.000 0.214 32 K C 2.585 179.195 176.600 0.016 0.000 1.049 32 K CA 2.194 58.480 56.287 -0.002 0.000 0.939 32 K CB -0.451 32.045 32.500 -0.007 0.000 0.721 32 K HN 0.322 nan 8.250 nan 0.000 0.441 33 S N 0.219 115.928 115.700 0.014 0.000 2.359 33 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 33 S C 1.959 176.578 174.600 0.032 0.000 1.035 33 S CA 1.974 60.194 58.200 0.034 0.000 1.018 33 S CB -0.545 62.677 63.200 0.036 0.000 0.876 33 S HN 0.492 nan 8.310 nan 0.000 0.448 34 T N 1.913 116.465 114.554 -0.004 0.000 2.759 34 T HA -0.074 4.275 4.350 -0.001 0.000 0.269 34 T C 1.870 176.580 174.700 0.017 0.000 1.042 34 T CA 1.203 63.285 62.100 -0.030 0.000 1.140 34 T CB -0.425 68.397 68.868 -0.077 0.000 0.864 34 T HN 0.178 nan 8.240 nan 0.000 0.455 35 V N 1.429 121.372 119.914 0.047 0.000 2.427 35 V HA -0.162 3.957 4.120 -0.001 0.000 0.248 35 V C 2.741 178.920 176.094 0.142 0.000 1.051 35 V CA 1.856 64.243 62.300 0.145 0.000 1.048 35 V CB -0.961 30.943 31.823 0.136 0.000 0.666 35 V HN 0.527 nan 8.190 nan 0.000 0.456 36 T N 0.127 114.734 114.554 0.088 0.000 2.867 36 T HA -0.097 4.252 4.350 -0.001 0.000 0.268 36 T C 1.982 176.755 174.700 0.123 0.000 1.057 36 T CA 1.453 63.600 62.100 0.078 0.000 1.136 36 T CB -0.239 68.677 68.868 0.080 0.000 0.874 36 T HN 0.571 nan 8.240 nan 0.000 0.466 37 A N 1.084 123.995 122.820 0.152 0.000 1.874 37 A HA 0.104 4.424 4.320 -0.001 0.000 0.214 37 A C 2.120 179.815 177.584 0.186 0.000 1.189 37 A CA 0.841 53.019 52.037 0.234 0.000 0.615 37 A CB -0.708 18.282 19.000 -0.018 0.000 0.830 37 A HN 0.325 nan 8.150 nan 0.000 0.443 38 L N -0.672 120.642 121.223 0.152 0.000 2.079 38 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 38 L C 2.378 179.368 176.870 0.201 0.000 1.081 38 L CA 1.588 56.586 54.840 0.262 0.000 0.752 38 L CB -0.950 41.345 42.059 0.393 0.000 0.896 38 L HN 0.454 nan 8.230 nan 0.000 0.433 39 L N -0.599 120.583 121.223 -0.068 0.000 2.027 39 L HA -0.081 4.258 4.340 -0.001 0.000 0.206 39 L C 2.529 179.275 176.870 -0.207 0.000 1.074 39 L CA 2.056 56.562 54.840 -0.557 0.000 0.745 39 L CB -1.154 40.547 42.059 -0.597 0.000 0.898 39 L HN 0.197 nan 8.230 nan 0.000 0.433 40 A N -1.002 121.826 122.820 0.014 0.000 1.883 40 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 40 A C 2.278 179.910 177.584 0.080 0.000 1.186 40 A CA 2.211 54.317 52.037 0.114 0.000 0.624 40 A CB -1.222 17.888 19.000 0.183 0.000 0.822 40 A HN 0.319 nan 8.150 nan 0.000 0.444 41 V N -0.257 119.722 119.914 0.109 0.000 2.594 41 V HA -0.268 3.852 4.120 -0.001 0.000 0.253 41 V C 2.403 178.414 176.094 -0.139 0.000 1.069 41 V CA 2.454 64.752 62.300 -0.003 0.000 1.082 41 V CB -1.055 30.846 31.823 0.130 0.000 0.680 41 V HN 0.892 nan 8.190 nan 0.000 0.469 42 H N -0.368 118.593 119.070 -0.181 0.000 2.270 42 H HA -0.209 4.346 4.556 -0.001 0.000 0.299 42 H C 2.126 177.274 175.328 -0.300 0.000 1.077 42 H CA 2.338 58.226 56.048 -0.267 0.000 1.294 42 H CB -0.416 29.085 29.762 -0.435 0.000 1.371 42 H HN 0.419 nan 8.280 nan 0.000 0.491 43 Y N 0.283 120.344 120.300 -0.398 0.000 2.181 43 Y HA -0.059 4.491 4.550 -0.001 0.000 0.288 43 Y C 2.905 178.639 175.900 -0.277 0.000 1.146 43 Y CA 1.142 59.003 58.100 -0.399 0.000 1.164 43 Y CB -1.093 37.166 38.460 -0.335 0.000 0.982 43 Y HN 0.434 nan 8.280 nan 0.000 0.515 44 A N 0.237 123.004 122.820 -0.087 0.000 1.883 44 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 44 A C 2.333 179.763 177.584 -0.256 0.000 1.186 44 A CA 1.950 53.903 52.037 -0.139 0.000 0.624 44 A CB -0.806 18.094 19.000 -0.167 0.000 0.822 44 A HN 0.416 nan 8.150 nan 0.000 0.444 45 R N -0.389 119.831 120.500 -0.465 0.000 2.200 45 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 45 R C 1.792 177.986 176.300 -0.178 0.000 1.127 45 R CA 1.449 57.326 56.100 -0.372 0.000 0.989 45 R CB -0.202 29.874 30.300 -0.373 0.000 0.869 45 R HN 0.681 nan 8.270 nan 0.000 0.459 46 Q N -1.037 118.646 119.800 -0.194 0.000 2.444 46 Q HA 0.064 4.404 4.340 -0.001 0.000 0.206 46 Q C 0.574 176.546 176.000 -0.048 0.000 0.948 46 Q CA 0.566 56.293 55.803 -0.127 0.000 0.946 46 Q CB 0.796 29.439 28.738 -0.158 0.000 1.027 46 Q HN 0.622 nan 8.270 nan 0.000 0.513 47 G N 1.513 110.294 108.800 -0.032 0.000 2.132 47 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.234 47 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.234 47 G C -0.146 174.763 174.900 0.014 0.000 0.989 47 G CA 0.047 45.149 45.100 0.004 0.000 0.676 47 G HN 0.199 nan 8.290 nan 0.000 0.522 48 K N -0.058 120.354 120.400 0.020 0.000 2.106 48 K HA 0.547 4.866 4.320 -0.001 0.000 0.246 48 K C 0.331 176.955 176.600 0.038 0.000 0.987 48 K CA -0.700 55.610 56.287 0.039 0.000 0.904 48 K CB 1.003 33.560 32.500 0.095 0.000 1.071 48 K HN 0.085 nan 8.250 nan 0.000 0.453 49 K N 1.704 122.119 120.400 0.026 0.000 2.267 49 K HA 0.226 4.546 4.320 -0.001 0.000 0.282 49 K C -0.871 175.753 176.600 0.039 0.000 1.078 49 K CA -0.405 55.899 56.287 0.029 0.000 0.903 49 K CB 0.917 33.426 32.500 0.015 0.000 1.111 49 K HN 0.185 nan 8.250 nan 0.000 0.475 50 V N 1.809 121.757 119.914 0.057 0.000 2.547 50 V HA 0.633 4.752 4.120 -0.001 0.000 0.299 50 V C 0.472 176.607 176.094 0.068 0.000 1.040 50 V CA -0.787 61.552 62.300 0.064 0.000 0.913 50 V CB 1.847 33.715 31.823 0.075 0.000 0.992 50 V HN 0.917 nan 8.190 nan 0.000 0.449 51 G N 3.518 112.353 108.800 0.058 0.000 2.682 51 G HA2 0.786 4.745 3.960 -0.001 0.000 0.300 51 G HA3 0.786 4.745 3.960 -0.001 0.000 0.300 51 G C -1.531 173.385 174.900 0.026 0.000 1.391 51 G CA -0.521 44.646 45.100 0.111 0.000 0.990 51 G HN 0.572 nan 8.290 nan 0.000 0.501 52 I N 1.237 121.864 120.570 0.095 0.000 2.498 52 I HA 0.450 4.620 4.170 -0.001 0.000 0.290 52 I C -0.671 175.516 176.117 0.118 0.000 1.032 52 I CA -0.776 60.550 61.300 0.044 0.000 1.073 52 I CB 2.483 40.515 38.000 0.053 0.000 1.251 52 I HN 0.265 nan 8.210 nan 0.000 0.426 53 L N 5.015 126.251 121.223 0.022 0.000 2.322 53 L HA 0.520 4.860 4.340 -0.001 0.000 0.281 53 L C -0.983 175.926 176.870 0.064 0.000 1.014 53 L CA -0.458 54.447 54.840 0.110 0.000 0.815 53 L CB 1.526 43.595 42.059 0.016 0.000 1.247 53 L HN 0.525 nan 8.230 nan 0.000 0.421 54 D N 3.655 124.077 120.400 0.038 0.000 2.317 54 D HA 0.434 5.073 4.640 -0.001 0.000 0.234 54 D C -0.058 176.296 176.300 0.091 0.000 1.112 54 D CA 0.054 54.070 54.000 0.027 0.000 0.840 54 D CB 2.042 42.801 40.800 -0.070 0.000 1.078 54 D HN 0.643 nan 8.370 nan 0.000 0.486 55 A N 3.532 126.424 122.820 0.120 0.000 2.609 55 A HA 0.101 4.420 4.320 -0.001 0.000 0.286 55 A C 0.295 178.034 177.584 0.259 0.000 1.138 55 A CA -0.405 51.751 52.037 0.199 0.000 0.960 55 A CB 0.325 19.428 19.000 0.171 0.000 1.208 55 A HN 0.354 nan 8.150 nan 0.000 0.541 56 D N 0.106 120.621 120.400 0.191 0.000 2.393 56 D HA 0.301 4.941 4.640 -0.001 0.000 0.232 56 D C 0.781 177.278 176.300 0.329 0.000 1.192 56 D CA -0.417 53.692 54.000 0.181 0.000 0.882 56 D CB -0.098 40.758 40.800 0.093 0.000 1.038 56 D HN 0.409 nan 8.370 nan 0.000 0.499 57 F N 2.013 121.990 119.950 0.045 0.000 2.154 57 F HA -0.161 4.366 4.527 0.000 0.000 0.301 57 F C 1.393 177.247 175.800 0.090 0.000 1.087 57 F CA 0.261 58.302 58.000 0.069 0.000 1.274 57 F CB 0.103 39.138 39.000 0.057 0.000 1.009 57 F HN 0.184 nan 8.300 nan 0.000 0.485 58 L N 1.400 122.776 121.223 0.254 0.000 2.375 58 L HA 0.330 4.669 4.340 -0.001 0.000 0.276 58 L C 0.605 177.554 176.870 0.131 0.000 1.162 58 L CA -0.301 54.633 54.840 0.157 0.000 0.991 58 L CB -0.456 41.657 42.059 0.090 0.000 1.315 58 L HN 0.223 nan 8.230 nan 0.000 0.431 59 G N 4.134 113.024 108.800 0.149 0.000 2.978 59 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.686 59 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.686 59 G C -2.531 172.441 174.900 0.120 0.000 1.288 59 G CA -1.022 44.154 45.100 0.127 0.000 1.026 59 G HN 0.495 nan 8.290 nan 0.000 0.587 60 P HA 0.268 nan 4.420 nan 0.000 0.247 60 P C 1.048 178.393 177.300 0.075 0.000 1.756 60 P CA -0.102 63.047 63.100 0.081 0.000 1.117 60 P CB 0.772 32.515 31.700 0.071 0.000 1.869 61 S N 2.265 118.009 115.700 0.072 0.000 2.343 61 S HA -0.148 4.322 4.470 -0.001 0.000 0.219 61 S C 1.806 176.465 174.600 0.097 0.000 1.033 61 S CA 1.045 59.286 58.200 0.069 0.000 1.014 61 S CB -0.718 62.514 63.200 0.052 0.000 0.915 61 S HN 0.239 nan 8.310 nan 0.000 0.435 62 I N 2.844 123.489 120.570 0.125 0.000 2.091 62 I HA -0.184 3.985 4.170 -0.001 0.000 0.240 62 I C -0.749 175.557 176.117 0.316 0.000 1.046 62 I CA 1.549 62.991 61.300 0.237 0.000 1.306 62 I CB -1.392 36.741 38.000 0.222 0.000 1.018 62 I HN 0.266 nan 8.210 nan 0.000 0.404 63 P HA -0.163 nan 4.420 nan 0.000 0.221 63 P C 1.857 179.304 177.300 0.245 0.000 1.145 63 P CA 1.517 64.783 63.100 0.276 0.000 0.795 63 P CB -0.047 31.765 31.700 0.187 0.000 0.775 64 I N -0.630 120.042 120.570 0.169 0.000 2.333 64 I HA -0.086 4.083 4.170 -0.001 0.000 0.246 64 I C 2.608 178.778 176.117 0.089 0.000 1.106 64 I CA 0.797 62.168 61.300 0.119 0.000 1.411 64 I CB -1.318 36.728 38.000 0.077 0.000 1.082 64 I HN -0.063 nan 8.210 nan 0.000 0.420 65 L N -0.529 120.727 121.223 0.056 0.000 2.131 65 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 65 L C 1.897 178.658 176.870 -0.181 0.000 1.092 65 L CA 1.445 56.224 54.840 -0.101 0.000 0.759 65 L CB -0.476 41.459 42.059 -0.206 0.000 0.903 65 L HN 0.091 nan 8.230 nan 0.000 0.435 66 F N -0.397 119.608 119.950 0.092 0.000 2.693 66 F HA 0.281 4.808 4.527 -0.001 0.000 0.303 66 F C 1.627 177.478 175.800 0.085 0.000 1.097 66 F CA 0.215 58.273 58.000 0.098 0.000 1.330 66 F CB -0.137 38.933 39.000 0.117 0.000 1.067 66 F HN 0.074 nan 8.300 nan 0.000 0.565 67 G N 1.409 110.333 108.800 0.205 0.000 2.338 67 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.296 67 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.296 67 G C -0.187 174.809 174.900 0.160 0.000 1.040 67 G CA -0.273 44.917 45.100 0.149 0.000 1.004 67 G HN 0.164 nan 8.290 nan 0.000 0.509 68 L N 0.444 121.792 121.223 0.207 0.000 2.423 68 L HA 0.399 4.739 4.340 -0.001 0.000 0.249 68 L C 1.819 178.785 176.870 0.160 0.000 1.276 68 L CA -0.278 54.669 54.840 0.177 0.000 1.199 68 L CB 0.594 42.811 42.059 0.264 0.000 1.407 68 L HN 0.138 nan 8.230 nan 0.000 0.410 69 R N 0.256 120.818 120.500 0.104 0.000 2.119 69 R HA 0.058 4.397 4.340 -0.001 0.000 0.222 69 R C 1.599 177.937 176.300 0.064 0.000 1.088 69 R CA 0.564 56.718 56.100 0.091 0.000 0.984 69 R CB -0.350 29.989 30.300 0.066 0.000 0.884 69 R HN 0.520 nan 8.270 nan 0.000 0.447 70 N N 1.782 120.495 118.700 0.022 0.000 2.018 70 N HA -0.172 4.567 4.740 -0.001 0.000 0.196 70 N C 0.631 176.121 175.510 -0.035 0.000 1.043 70 N CA 1.475 54.513 53.050 -0.020 0.000 0.856 70 N CB -0.380 38.071 38.487 -0.060 0.000 1.042 70 N HN 0.179 nan 8.380 nan 0.000 0.423 71 A N 1.169 123.925 122.820 -0.107 0.000 2.312 71 A HA -0.244 4.076 4.320 -0.001 0.000 0.286 71 A C 0.322 177.812 177.584 -0.157 0.000 1.425 71 A CA 0.995 52.922 52.037 -0.184 0.000 0.748 71 A CB -1.833 17.368 19.000 0.335 0.000 1.126 71 A HN 0.539 nan 8.150 nan 0.000 0.368 72 R N 0.348 120.677 120.500 -0.285 0.000 2.437 72 R HA 0.711 5.050 4.340 -0.001 0.000 0.310 72 R C -0.387 175.809 176.300 -0.175 0.000 0.955 72 R CA -0.861 55.155 56.100 -0.140 0.000 0.851 72 R CB 0.791 31.037 30.300 -0.091 0.000 1.161 72 R HN 0.495 nan 8.270 nan 0.000 0.446 73 I N 3.942 124.480 120.570 -0.052 0.000 2.371 73 I HA 0.372 4.541 4.170 -0.001 0.000 0.290 73 I C 0.130 176.224 176.117 -0.039 0.000 1.028 73 I CA -0.248 61.031 61.300 -0.035 0.000 1.345 73 I CB 1.635 39.675 38.000 0.067 0.000 1.407 73 I HN 0.724 nan 8.210 nan 0.000 0.501 74 A N 6.156 128.936 122.820 -0.066 0.000 2.386 74 A HA 0.818 5.137 4.320 -0.001 0.000 0.308 74 A C -1.173 176.381 177.584 -0.050 0.000 1.128 74 A CA -0.596 51.409 52.037 -0.053 0.000 0.789 74 A CB 2.141 21.102 19.000 -0.066 0.000 1.325 74 A HN 0.462 nan 8.150 nan 0.000 0.437 75 V N 1.355 121.246 119.914 -0.038 0.000 2.577 75 V HA 0.709 4.829 4.120 -0.001 0.000 0.303 75 V C 0.036 176.108 176.094 -0.036 0.000 1.042 75 V CA 0.415 62.693 62.300 -0.036 0.000 0.872 75 V CB 1.629 33.440 31.823 -0.019 0.000 0.998 75 V HN 1.623 nan 8.190 nan 0.000 0.423 76 S N 5.640 121.314 115.700 -0.043 0.000 2.776 76 S HA 0.782 5.251 4.470 -0.001 0.000 0.306 76 S C 1.331 175.914 174.600 -0.030 0.000 1.114 76 S CA -0.031 58.147 58.200 -0.036 0.000 0.973 76 S CB 1.553 64.728 63.200 -0.042 0.000 1.250 76 S HN 1.658 nan 8.310 nan 0.000 0.549 77 A N 0.055 122.860 122.820 -0.025 0.000 2.070 77 A HA 0.031 4.350 4.320 -0.001 0.000 0.220 77 A C 1.782 179.354 177.584 -0.020 0.000 1.159 77 A CA 1.302 53.328 52.037 -0.019 0.000 0.656 77 A CB -0.903 18.088 19.000 -0.016 0.000 0.800 77 A HN 0.865 nan 8.150 nan 0.000 0.453 78 E N -1.238 118.945 120.200 -0.028 0.000 2.478 78 E HA 0.356 4.705 4.350 -0.001 0.000 0.194 78 E C 0.930 177.507 176.600 -0.039 0.000 1.045 78 E CA 0.221 56.604 56.400 -0.028 0.000 0.868 78 E CB 0.105 29.785 29.700 -0.032 0.000 0.885 78 E HN 0.665 nan 8.360 nan 0.000 0.505 79 G N 0.757 109.531 108.800 -0.044 0.000 2.352 79 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.324 79 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.324 79 G C -1.116 173.740 174.900 -0.073 0.000 1.249 79 G CA -1.071 44.000 45.100 -0.049 0.000 1.053 79 G HN -0.018 nan 8.290 nan 0.000 0.492 80 L N 1.343 122.520 121.223 -0.078 0.000 2.513 80 L HA 0.220 4.559 4.340 -0.001 0.000 0.272 80 L C 0.666 177.426 176.870 -0.183 0.000 1.187 80 L CA 0.554 55.338 54.840 -0.093 0.000 0.895 80 L CB 0.415 42.448 42.059 -0.043 0.000 1.147 80 L HN 0.519 nan 8.230 nan 0.000 0.483 81 E N 5.873 125.980 120.200 -0.155 0.000 2.194 81 E HA 0.292 4.641 4.350 -0.001 0.000 0.284 81 E C -1.996 174.469 176.600 -0.226 0.000 1.035 81 E CA -1.625 54.667 56.400 -0.181 0.000 0.836 81 E CB 0.928 30.550 29.700 -0.129 0.000 1.070 81 E HN 0.360 nan 8.360 nan 0.000 0.401 82 P HA 0.093 nan 4.420 nan 0.000 0.281 82 P C -0.145 177.031 177.300 -0.207 0.000 1.249 82 P CA -0.538 62.401 63.100 -0.269 0.000 0.810 82 P CB 0.918 32.416 31.700 -0.337 0.000 1.008 83 V N 0.937 120.711 119.914 -0.234 0.000 2.461 83 V HA 0.300 4.420 4.120 -0.001 0.000 0.275 83 V C 0.187 176.186 176.094 -0.158 0.000 1.047 83 V CA -0.574 61.567 62.300 -0.265 0.000 0.955 83 V CB -0.215 31.306 31.823 -0.502 0.000 0.988 83 V HN 0.255 nan 8.190 nan 0.000 0.471 84 L N 5.201 126.351 121.223 -0.122 0.000 2.371 84 L HA 0.417 4.757 4.340 -0.001 0.000 0.272 84 L C 1.188 178.015 176.870 -0.072 0.000 1.124 84 L CA -0.305 54.487 54.840 -0.080 0.000 0.816 84 L CB 1.146 43.174 42.059 -0.052 0.000 1.129 84 L HN 0.936 nan 8.230 nan 0.000 0.448 85 T N -1.084 113.426 114.554 -0.072 0.000 2.926 85 T HA 0.053 4.402 4.350 -0.001 0.000 0.307 85 T C 0.870 175.583 174.700 0.021 0.000 1.059 85 T CA -0.521 61.558 62.100 -0.035 0.000 1.122 85 T CB 0.890 69.720 68.868 -0.064 0.000 0.972 85 T HN 0.658 nan 8.240 nan 0.000 0.545 86 Q N 0.948 120.780 119.800 0.053 0.000 2.234 86 Q HA -0.134 4.206 4.340 -0.001 0.000 0.206 86 Q C 2.089 178.077 176.000 -0.020 0.000 0.980 86 Q CA 1.342 57.158 55.803 0.021 0.000 0.869 86 Q CB -0.088 28.673 28.738 0.039 0.000 0.912 86 Q HN 0.812 nan 8.270 nan 0.000 0.436 87 K N -0.883 119.493 120.400 -0.041 0.000 2.367 87 K HA 0.027 4.346 4.320 -0.001 0.000 0.198 87 K C 0.580 176.989 176.600 -0.318 0.000 1.132 87 K CA 0.203 56.353 56.287 -0.228 0.000 0.941 87 K CB 0.619 32.888 32.500 -0.385 0.000 1.052 87 K HN 0.067 nan 8.250 nan 0.000 0.507 88 Y N 0.160 120.506 120.300 0.076 0.000 2.481 88 Y HA 0.311 4.860 4.550 -0.001 0.000 0.247 88 Y C 0.759 176.676 175.900 0.028 0.000 1.151 88 Y CA 0.045 58.181 58.100 0.059 0.000 1.238 88 Y CB 1.250 39.763 38.460 0.088 0.000 1.179 88 Y HN 0.280 nan 8.280 nan 0.000 0.524 89 G N 1.665 110.536 108.800 0.118 0.000 2.323 89 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.292 89 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.292 89 G C 0.021 174.950 174.900 0.048 0.000 1.040 89 G CA 0.104 45.238 45.100 0.056 0.000 0.942 89 G HN 0.364 nan 8.290 nan 0.000 0.506 90 I N -0.217 120.371 120.570 0.029 0.000 2.441 90 I HA 0.234 4.404 4.170 -0.001 0.000 0.287 90 I C 0.666 176.752 176.117 -0.052 0.000 1.049 90 I CA -0.668 60.625 61.300 -0.013 0.000 1.381 90 I CB 0.896 38.845 38.000 -0.084 0.000 1.409 90 I HN -0.066 nan 8.210 nan 0.000 0.523 91 K N 4.711 125.122 120.400 0.018 0.000 2.350 91 K HA 0.438 4.757 4.320 -0.001 0.000 0.279 91 K C -0.575 176.071 176.600 0.077 0.000 1.027 91 K CA -0.013 56.301 56.287 0.044 0.000 0.969 91 K CB 0.854 33.443 32.500 0.148 0.000 0.954 91 K HN 0.296 nan 8.250 nan 0.000 0.474 97 F N 1.517 121.528 119.950 0.102 0.000 2.546 97 F HA 0.138 4.664 4.527 -0.002 0.000 0.298 97 F C 1.565 177.430 175.800 0.107 0.000 1.120 97 F CA 0.692 58.735 58.000 0.070 0.000 1.456 97 F CB -0.507 38.482 39.000 -0.019 0.000 1.088 97 F HN 0.151 nan 8.300 nan 0.000 0.572 98 L N -0.855 120.550 121.223 0.303 0.000 2.201 98 L HA -0.077 4.263 4.340 -0.001 0.000 0.212 98 L C 0.894 177.935 176.870 0.285 0.000 1.105 98 L CA 0.901 55.900 54.840 0.265 0.000 0.775 98 L CB -0.317 41.867 42.059 0.208 0.000 0.913 98 L HN 0.017 nan 8.230 nan 0.000 0.440 99 L N 1.359 122.788 121.223 0.344 0.000 2.581 99 L HA 0.208 4.547 4.340 -0.001 0.000 0.241 99 L C -1.244 175.742 176.870 0.193 0.000 1.265 99 L CA -1.140 53.841 54.840 0.236 0.000 0.954 99 L CB 1.014 43.193 42.059 0.200 0.000 1.269 99 L HN -0.128 nan 8.230 nan 0.000 0.475 100 P HA -0.215 nan 4.420 nan 0.000 0.216 100 P C 0.810 178.164 177.300 0.091 0.000 1.150 100 P CA 1.344 64.521 63.100 0.128 0.000 0.843 100 P CB 0.282 32.033 31.700 0.084 0.000 0.787 101 K N -0.386 120.057 120.400 0.072 0.000 2.551 101 K HA 0.029 4.349 4.320 -0.001 0.000 0.192 101 K C 0.223 176.850 176.600 0.046 0.000 1.027 101 K CA 0.250 56.566 56.287 0.050 0.000 1.059 101 K CB -0.100 32.422 32.500 0.037 0.000 0.831 101 K HN 0.202 nan 8.250 nan 0.000 0.508 102 E N 0.919 121.155 120.200 0.061 0.000 2.167 102 E HA 0.110 4.460 4.350 -0.001 0.000 0.284 102 E C 0.184 176.817 176.600 0.055 0.000 1.016 102 E CA -0.135 56.292 56.400 0.045 0.000 0.817 102 E CB 0.807 30.529 29.700 0.037 0.000 1.080 102 E HN -0.007 nan 8.360 nan 0.000 0.397 103 N N 1.690 120.414 118.700 0.039 0.000 2.322 103 N HA 0.015 4.754 4.740 -0.001 0.000 0.194 103 N C -0.547 174.987 175.510 0.041 0.000 1.126 103 N CA 0.295 53.371 53.050 0.043 0.000 0.845 103 N CB 0.485 38.991 38.487 0.032 0.000 0.976 103 N HN 0.494 nan 8.380 nan 0.000 0.475 104 T N -1.265 113.309 114.554 0.034 0.000 2.912 104 T HA 0.428 4.778 4.350 -0.001 0.000 0.299 104 T C -3.006 171.711 174.700 0.028 0.000 1.052 104 T CA -1.721 60.396 62.100 0.028 0.000 0.996 104 T CB 2.702 71.576 68.868 0.009 0.000 1.070 104 T HN -0.152 nan 8.240 nan 0.000 0.465 105 P HA 0.296 nan 4.420 nan 0.000 0.267 105 P C -0.775 176.525 177.300 -0.000 0.000 1.205 105 P CA -0.343 62.788 63.100 0.051 0.000 0.765 105 P CB 1.113 32.853 31.700 0.066 0.000 0.828 106 V N 5.733 125.620 119.914 -0.044 0.000 2.487 106 V HA 0.278 4.397 4.120 -0.001 0.000 0.298 106 V C -0.243 175.757 176.094 -0.157 0.000 1.028 106 V CA -1.252 60.939 62.300 -0.181 0.000 0.860 106 V CB 1.528 33.113 31.823 -0.396 0.000 0.991 106 V HN 0.428 nan 8.190 nan 0.000 0.427 107 I N 7.924 128.449 120.570 -0.075 0.000 2.533 107 I HA 0.197 4.366 4.170 -0.001 0.000 0.284 107 I C 0.092 176.203 176.117 -0.011 0.000 1.109 107 I CA 0.102 61.429 61.300 0.044 0.000 1.412 107 I CB 0.618 38.649 38.000 0.051 0.000 1.396 107 I HN 0.693 nan 8.210 nan 0.000 0.543 108 W N 7.212 128.513 121.300 0.001 0.000 2.213 108 W HA 0.264 4.923 4.660 -0.002 0.000 0.356 108 W C 1.022 177.519 176.519 -0.037 0.000 1.273 108 W CA -0.523 56.806 57.345 -0.028 0.000 1.391 108 W CB 0.803 30.226 29.460 -0.061 0.000 1.187 108 W HN 0.579 nan 8.180 nan 0.000 0.649 109 R N -0.216 120.413 120.500 0.216 0.000 3.357 109 R HA 0.099 4.438 4.340 -0.001 0.000 0.218 109 R C 1.403 177.733 176.300 0.050 0.000 1.015 109 R CA 0.727 56.886 56.100 0.100 0.000 1.122 109 R CB -0.646 29.702 30.300 0.079 0.000 0.804 109 R HN 0.614 nan 8.270 nan 0.000 0.466 110 G N 0.029 108.840 108.800 0.019 0.000 2.760 110 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.214 110 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.214 110 G C -1.291 173.556 174.900 -0.089 0.000 1.212 110 G CA -0.146 44.949 45.100 -0.009 0.000 0.858 110 G HN 0.453 nan 8.290 nan 0.000 0.611 111 P HA 0.033 nan 4.420 nan 0.000 0.226 111 P C 1.321 178.557 177.300 -0.107 0.000 1.153 111 P CA 0.578 63.641 63.100 -0.061 0.000 0.777 111 P CB 0.033 31.718 31.700 -0.024 0.000 0.794 112 L N -0.487 120.677 121.223 -0.099 0.000 2.713 112 L HA 0.050 4.389 4.340 -0.001 0.000 0.245 112 L C 1.554 178.268 176.870 -0.260 0.000 1.169 112 L CA 0.106 54.877 54.840 -0.115 0.000 0.962 112 L CB -0.346 41.723 42.059 0.016 0.000 1.161 112 L HN -0.045 nan 8.230 nan 0.000 0.427 113 I N -1.687 118.671 120.570 -0.354 0.000 4.046 113 I HA 0.107 4.276 4.170 -0.001 0.000 0.285 113 I C 2.497 178.376 176.117 -0.397 0.000 1.183 113 I CA 0.762 61.735 61.300 -0.545 0.000 1.337 113 I CB -1.274 36.045 38.000 -1.135 0.000 1.478 113 I HN 0.045 nan 8.210 nan 0.000 0.452 114 A N 1.627 124.276 122.820 -0.286 0.000 1.917 114 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 114 A C 1.692 179.219 177.584 -0.096 0.000 1.182 114 A CA 1.785 53.769 52.037 -0.089 0.000 0.633 114 A CB -1.353 17.638 19.000 -0.014 0.000 0.819 114 A HN 0.423 nan 8.150 nan 0.000 0.448 118 R N 1.336 121.820 120.500 -0.027 0.000 2.092 118 R HA -0.114 4.226 4.340 -0.001 0.000 0.231 118 R C 1.810 178.117 176.300 0.011 0.000 1.119 118 R CA 1.651 57.755 56.100 0.007 0.000 0.970 118 R CB 0.137 30.428 30.300 -0.014 0.000 0.864 118 R HN 0.243 nan 8.270 nan 0.000 0.440 119 E N -0.191 119.960 120.200 -0.082 0.000 2.152 119 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 119 E C 1.261 177.899 176.600 0.064 0.000 0.983 119 E CA 0.989 57.343 56.400 -0.078 0.000 0.818 119 E CB 0.029 29.597 29.700 -0.220 0.000 0.758 119 E HN 0.126 nan 8.360 nan 0.000 0.467 120 F N -0.045 119.939 119.950 0.057 0.000 2.325 120 F HA 0.018 4.545 4.527 -0.001 0.000 0.299 120 F C 1.805 177.781 175.800 0.293 0.000 1.090 120 F CA 0.618 58.694 58.000 0.126 0.000 1.392 120 F CB -0.447 38.631 39.000 0.130 0.000 1.053 120 F HN 0.061 nan 8.300 nan 0.000 0.521 121 L N -1.280 120.182 121.223 0.398 0.000 2.156 121 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 121 L C 2.403 179.456 176.870 0.304 0.000 1.095 121 L CA 1.396 56.429 54.840 0.322 0.000 0.770 121 L CB -0.744 41.407 42.059 0.153 0.000 0.914 121 L HN 0.213 nan 8.230 nan 0.000 0.439 122 G N -1.364 107.571 108.800 0.224 0.000 2.759 122 G HA2 0.042 4.001 3.960 -0.001 0.000 0.208 122 G HA3 0.042 4.001 3.960 -0.001 0.000 0.208 122 G C 1.359 176.340 174.900 0.134 0.000 1.076 122 G CA -0.310 44.887 45.100 0.163 0.000 0.789 122 G HN 0.148 nan 8.290 nan 0.000 0.546 123 R N 0.269 120.843 120.500 0.124 0.000 2.507 123 R HA 0.328 4.668 4.340 -0.001 0.000 0.298 123 R C -0.513 175.798 176.300 0.019 0.000 0.999 123 R CA -0.076 56.062 56.100 0.065 0.000 1.082 123 R CB 1.157 31.484 30.300 0.045 0.000 1.246 123 R HN 0.129 nan 8.270 nan 0.000 0.553 124 V N 0.975 120.877 119.914 -0.021 0.000 2.532 124 V HA 0.379 4.498 4.120 -0.001 0.000 0.295 124 V C 0.319 176.145 176.094 -0.446 0.000 1.041 124 V CA -0.884 61.207 62.300 -0.348 0.000 0.926 124 V CB 1.672 33.044 31.823 -0.752 0.000 0.992 124 V HN 0.174 nan 8.190 nan 0.000 0.457 125 A N 3.816 126.382 122.820 -0.423 0.000 3.004 125 A HA 0.252 4.572 4.320 -0.001 0.000 0.286 125 A C 0.473 177.899 177.584 -0.264 0.000 1.632 125 A CA -0.301 51.589 52.037 -0.245 0.000 1.339 125 A CB -0.589 18.317 19.000 -0.156 0.000 1.136 125 A HN 0.985 nan 8.150 nan 0.000 0.577 126 W N 2.319 123.612 121.300 -0.011 0.000 2.453 126 W HA 0.310 4.969 4.660 -0.000 0.000 0.289 126 W C 1.602 178.108 176.519 -0.023 0.000 1.215 126 W CA 1.324 58.657 57.345 -0.020 0.000 1.297 126 W CB -0.123 29.326 29.460 -0.019 0.000 1.113 126 W HN 1.002 nan 8.180 nan 0.000 0.551 127 G N 0.606 109.522 108.800 0.194 0.000 2.527 127 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.227 127 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.227 127 G C -0.027 174.925 174.900 0.086 0.000 1.291 127 G CA -0.104 45.056 45.100 0.100 0.000 0.904 127 G HN 0.244 nan 8.290 nan 0.000 0.577 128 E N 0.788 121.013 120.200 0.043 0.000 2.304 128 E HA 0.257 4.606 4.350 -0.001 0.000 0.212 128 E C 0.622 177.218 176.600 -0.006 0.000 1.185 128 E CA -0.259 56.148 56.400 0.012 0.000 1.326 128 E CB -0.346 29.352 29.700 -0.003 0.000 1.283 128 E HN 0.518 nan 8.360 nan 0.000 0.440 129 L N -0.837 120.396 121.223 0.017 0.000 2.490 129 L HA 0.089 4.429 4.340 -0.001 0.000 0.274 129 L C 0.604 177.420 176.870 -0.090 0.000 1.201 129 L CA -0.017 54.816 54.840 -0.011 0.000 0.869 129 L CB 0.166 42.248 42.059 0.038 0.000 1.123 129 L HN -0.072 nan 8.230 nan 0.000 0.484 130 D N -0.930 119.384 120.400 -0.143 0.000 2.340 130 D HA 0.017 4.657 4.640 -0.001 0.000 0.220 130 D C -0.037 175.915 176.300 -0.580 0.000 1.039 130 D CA 0.479 54.294 54.000 -0.308 0.000 0.866 130 D CB -0.140 40.479 40.800 -0.301 0.000 0.913 130 D HN 0.573 nan 8.370 nan 0.000 0.523 131 H N -0.182 118.756 119.070 -0.220 0.000 3.017 131 H HA 0.400 4.955 4.556 -0.001 0.000 0.340 131 H C -1.639 173.563 175.328 -0.210 0.000 1.014 131 H CA -0.956 54.917 56.048 -0.292 0.000 1.341 131 H CB 1.733 31.202 29.762 -0.488 0.000 1.739 131 H HN 0.020 nan 8.280 nan 0.000 0.506 132 L N 4.903 126.062 121.223 -0.106 0.000 2.372 132 L HA 0.397 4.736 4.340 -0.001 0.000 0.273 132 L C -1.619 175.159 176.870 -0.153 0.000 0.989 132 L CA -0.514 54.205 54.840 -0.202 0.000 0.841 132 L CB 0.875 42.705 42.059 -0.381 0.000 1.225 132 L HN 0.342 nan 8.230 nan 0.000 0.414 133 L N 6.290 127.451 121.223 -0.103 0.000 2.275 133 L HA 0.503 4.843 4.340 -0.001 0.000 0.288 133 L C -0.537 176.289 176.870 -0.073 0.000 1.046 133 L CA -0.148 54.658 54.840 -0.057 0.000 0.805 133 L CB 1.220 43.280 42.059 0.001 0.000 1.193 133 L HN 0.444 nan 8.230 nan 0.000 0.426 134 I N 2.221 122.753 120.570 -0.064 0.000 2.315 134 I HA 0.199 4.368 4.170 -0.001 0.000 0.291 134 I C 0.019 176.133 176.117 -0.005 0.000 1.006 134 I CA -0.180 61.093 61.300 -0.044 0.000 1.265 134 I CB 1.095 39.066 38.000 -0.048 0.000 1.387 134 I HN 0.442 nan 8.210 nan 0.000 0.475 135 D N 6.957 127.368 120.400 0.018 0.000 2.441 135 D HA 0.354 4.993 4.640 -0.001 0.000 0.221 135 D C -0.247 176.068 176.300 0.025 0.000 1.156 135 D CA -0.157 53.860 54.000 0.029 0.000 0.896 135 D CB 0.340 41.170 40.800 0.050 0.000 1.028 135 D HN 0.336 nan 8.370 nan 0.000 0.509 136 L N 4.519 125.743 121.223 0.003 0.000 2.472 136 L HA 0.357 4.696 4.340 -0.001 0.000 0.260 136 L C -1.666 175.173 176.870 -0.052 0.000 1.209 136 L CA -1.639 53.188 54.840 -0.022 0.000 0.817 136 L CB 0.417 42.453 42.059 -0.037 0.000 1.106 136 L HN 0.339 nan 8.230 nan 0.000 0.479 137 P HA 0.173 nan 4.420 nan 0.000 0.279 137 P C -2.600 174.603 177.300 -0.161 0.000 1.239 137 P CA -1.673 61.305 63.100 -0.203 0.000 0.789 137 P CB 0.294 31.656 31.700 -0.563 0.000 0.933 138 P HA 0.100 nan 4.420 nan 0.000 0.267 138 P C 0.483 177.726 177.300 -0.096 0.000 1.201 138 P CA 1.099 64.150 63.100 -0.082 0.000 0.775 138 P CB 0.043 31.710 31.700 -0.055 0.000 0.854 139 G N 1.148 109.906 108.800 -0.071 0.000 2.661 139 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.685 139 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.685 139 G C 0.209 175.070 174.900 -0.066 0.000 1.298 139 G CA -0.000 45.060 45.100 -0.065 0.000 0.855 139 G HN 0.766 nan 8.290 nan 0.000 0.560 140 T N -1.565 112.956 114.554 -0.054 0.000 3.182 140 T HA 0.609 4.959 4.350 -0.001 0.000 0.277 140 T C 1.422 176.094 174.700 -0.046 0.000 1.013 140 T CA 1.134 63.205 62.100 -0.049 0.000 0.900 140 T CB 0.495 69.339 68.868 -0.040 0.000 1.098 140 T HN 1.858 nan 8.240 nan 0.000 0.543 141 G N 0.912 109.679 108.800 -0.054 0.000 2.486 141 G HA2 0.194 4.154 3.960 -0.001 0.000 0.272 141 G HA3 0.194 4.154 3.960 -0.001 0.000 0.272 141 G C 0.440 175.313 174.900 -0.044 0.000 1.426 141 G CA -0.247 44.826 45.100 -0.044 0.000 1.058 141 G HN 0.208 nan 8.290 nan 0.000 0.531 142 D N -0.362 120.021 120.400 -0.029 0.000 2.224 142 D HA -0.031 4.609 4.640 -0.001 0.000 0.205 142 D C 2.649 178.936 176.300 -0.022 0.000 0.965 142 D CA 1.015 55.006 54.000 -0.015 0.000 0.852 142 D CB -0.122 40.682 40.800 0.007 0.000 0.947 142 D HN 0.311 nan 8.370 nan 0.000 0.494 143 A N 2.246 125.027 122.820 -0.064 0.000 1.859 143 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 143 A C -0.239 177.253 177.584 -0.153 0.000 1.198 143 A CA 1.583 53.533 52.037 -0.145 0.000 0.629 143 A CB -1.647 17.099 19.000 -0.423 0.000 0.830 143 A HN 0.208 nan 8.150 nan 0.000 0.446 144 P HA -0.021 nan 4.420 nan 0.000 0.242 144 P C 1.245 178.514 177.300 -0.052 0.000 1.197 144 P CA 0.447 63.481 63.100 -0.111 0.000 0.765 144 P CB 0.083 31.715 31.700 -0.113 0.000 0.936 145 L N 0.184 121.385 121.223 -0.038 0.000 2.127 145 L HA 0.005 4.345 4.340 -0.001 0.000 0.203 145 L C 2.086 178.956 176.870 -0.000 0.000 1.080 145 L CA 1.916 56.746 54.840 -0.017 0.000 0.768 145 L CB -1.613 40.438 42.059 -0.014 0.000 0.924 145 L HN 0.001 nan 8.230 nan 0.000 0.444 146 T N -0.415 114.148 114.554 0.015 0.000 2.821 146 T HA -0.029 4.320 4.350 -0.001 0.000 0.267 146 T C 1.287 176.010 174.700 0.038 0.000 1.046 146 T CA 0.193 62.312 62.100 0.033 0.000 1.139 146 T CB -0.278 68.624 68.868 0.057 0.000 0.871 146 T HN 0.017 nan 8.240 nan 0.000 0.454 150 D N 0.764 121.170 120.400 0.011 0.000 2.144 150 D HA 0.009 4.648 4.640 -0.001 0.000 0.200 150 D C 1.409 177.713 176.300 0.006 0.000 0.978 150 D CA 1.517 55.525 54.000 0.013 0.000 0.833 150 D CB -0.001 40.814 40.800 0.025 0.000 0.961 150 D HN 0.432 nan 8.370 nan 0.000 0.470 151 A N 0.665 123.485 122.820 -0.000 0.000 2.015 151 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 151 A C 1.057 178.621 177.584 -0.033 0.000 1.163 151 A CA 0.486 52.509 52.037 -0.023 0.000 0.646 151 A CB -0.158 18.824 19.000 -0.030 0.000 0.806 151 A HN -0.003 nan 8.150 nan 0.000 0.448 152 K N -0.473 119.914 120.400 -0.021 0.000 4.040 152 K HA -0.126 4.194 4.320 -0.001 0.000 0.279 152 K C -2.434 174.145 176.600 -0.033 0.000 0.890 152 K CA 0.840 57.113 56.287 -0.022 0.000 0.782 152 K CB -1.334 31.154 32.500 -0.019 0.000 1.613 152 K HN 0.478 nan 8.250 nan 0.000 0.440 153 P HA -0.009 nan 4.420 nan 0.000 0.270 153 P C 0.541 177.822 177.300 -0.032 0.000 1.223 153 P CA 0.037 63.113 63.100 -0.039 0.000 0.785 153 P CB 0.689 32.371 31.700 -0.031 0.000 0.923 154 T N -0.986 113.546 114.554 -0.037 0.000 3.069 154 T HA 0.386 4.735 4.350 -0.001 0.000 0.252 154 T C 0.445 175.138 174.700 -0.013 0.000 1.053 154 T CA 0.292 62.374 62.100 -0.030 0.000 0.964 154 T CB -0.627 68.212 68.868 -0.048 0.000 1.005 154 T HN 0.747 nan 8.240 nan 0.000 0.532 155 G N -0.142 108.654 108.800 -0.007 0.000 2.489 155 G HA2 0.507 4.466 3.960 -0.001 0.000 0.291 155 G HA3 0.507 4.466 3.960 -0.001 0.000 0.291 155 G C -2.112 172.795 174.900 0.011 0.000 1.487 155 G CA -0.477 44.629 45.100 0.010 0.000 0.795 155 G HN 0.140 nan 8.290 nan 0.000 0.513 156 V N -0.207 119.722 119.914 0.024 0.000 2.789 156 V HA 0.763 4.882 4.120 -0.001 0.000 0.311 156 V C -0.423 175.698 176.094 0.046 0.000 1.073 156 V CA -0.796 61.518 62.300 0.023 0.000 0.921 156 V CB 1.901 33.731 31.823 0.012 0.000 1.009 156 V HN 0.737 nan 8.190 nan 0.000 0.426 157 V N 4.144 124.086 119.914 0.046 0.000 2.540 157 V HA 0.539 4.659 4.120 -0.001 0.000 0.302 157 V C -0.403 175.729 176.094 0.063 0.000 1.035 157 V CA -0.637 61.709 62.300 0.077 0.000 0.873 157 V CB 2.167 34.041 31.823 0.086 0.000 0.992 157 V HN 0.625 nan 8.190 nan 0.000 0.428 158 V N 5.156 125.116 119.914 0.075 0.000 2.427 158 V HA 0.541 4.660 4.120 -0.001 0.000 0.286 158 V C -0.272 175.859 176.094 0.062 0.000 1.034 158 V CA -0.552 61.778 62.300 0.051 0.000 0.893 158 V CB 1.845 33.691 31.823 0.038 0.000 0.982 158 V HN 0.599 nan 8.190 nan 0.000 0.452 159 V N 4.011 123.947 119.914 0.036 0.000 2.407 159 V HA 0.644 4.763 4.120 -0.001 0.000 0.291 159 V C -0.010 176.083 176.094 -0.001 0.000 1.018 159 V CA 0.048 62.363 62.300 0.025 0.000 0.842 159 V CB 1.431 33.266 31.823 0.020 0.000 0.996 159 V HN 0.957 nan 8.190 nan 0.000 0.426 160 S N 2.213 117.910 115.700 -0.004 0.000 2.911 160 S HA 0.864 5.334 4.470 -0.001 0.000 0.319 160 S C -0.133 174.439 174.600 -0.046 0.000 1.154 160 S CA -0.338 57.848 58.200 -0.022 0.000 0.857 160 S CB 2.452 65.651 63.200 -0.002 0.000 1.279 160 S HN 0.929 nan 8.310 nan 0.000 0.593 161 T N -1.352 113.169 114.554 -0.056 0.000 2.887 161 T HA 0.543 4.892 4.350 -0.001 0.000 0.292 161 T C -2.746 171.939 174.700 -0.024 0.000 1.087 161 T CA -1.866 60.182 62.100 -0.087 0.000 1.009 161 T CB 1.088 69.838 68.868 -0.195 0.000 1.203 161 T HN 0.165 nan 8.240 nan 0.000 0.518 162 P HA -0.011 nan 4.420 nan 0.000 0.226 162 P C 0.996 178.333 177.300 0.063 0.000 1.146 162 P CA 1.071 64.215 63.100 0.075 0.000 0.773 162 P CB 0.121 31.917 31.700 0.160 0.000 0.772 163 Q N -1.644 118.175 119.800 0.032 0.000 2.511 163 Q HA 0.061 4.401 4.340 -0.001 0.000 0.236 163 Q C 1.246 177.253 176.000 0.011 0.000 0.893 163 Q CA 0.249 56.073 55.803 0.036 0.000 0.947 163 Q CB 0.170 28.939 28.738 0.051 0.000 1.110 163 Q HN 0.203 nan 8.270 nan 0.000 0.591 164 E N 1.118 121.311 120.200 -0.013 0.000 2.338 164 E HA 0.131 4.481 4.350 -0.001 0.000 0.231 164 E C -1.195 175.399 176.600 -0.009 0.000 1.231 164 E CA -0.201 56.190 56.400 -0.015 0.000 1.490 164 E CB 0.269 29.950 29.700 -0.032 0.000 1.360 164 E HN -0.046 nan 8.360 nan 0.000 0.435 165 L N 1.262 122.487 121.223 0.004 0.000 2.427 165 L HA 0.419 4.758 4.340 -0.001 0.000 0.264 165 L C -0.859 176.023 176.870 0.020 0.000 0.989 165 L CA -0.168 54.681 54.840 0.014 0.000 0.865 165 L CB 1.458 43.533 42.059 0.028 0.000 1.209 165 L HN 0.096 nan 8.230 nan 0.000 0.430 166 T N 0.762 115.326 114.554 0.017 0.000 2.887 166 T HA 0.707 5.057 4.350 -0.001 0.000 0.292 166 T C 0.886 175.607 174.700 0.035 0.000 1.087 166 T CA -0.265 61.850 62.100 0.025 0.000 1.009 166 T CB 1.603 70.481 68.868 0.017 0.000 1.203 166 T HN 0.501 nan 8.240 nan 0.000 0.518 167 A N 0.476 123.337 122.820 0.068 0.000 2.172 167 A HA 0.145 4.464 4.320 -0.001 0.000 0.216 167 A C 2.097 179.706 177.584 0.041 0.000 1.154 167 A CA 1.393 53.507 52.037 0.128 0.000 0.701 167 A CB -1.162 17.966 19.000 0.213 0.000 0.789 167 A HN 1.131 nan 8.150 nan 0.000 0.465 168 V N -2.551 117.372 119.914 0.015 0.000 2.599 168 V HA -0.043 4.076 4.120 -0.001 0.000 0.245 168 V C 2.130 178.198 176.094 -0.043 0.000 1.046 168 V CA 1.182 63.476 62.300 -0.011 0.000 1.065 168 V CB -0.866 30.957 31.823 -0.001 0.000 0.703 168 V HN 0.435 nan 8.190 nan 0.000 0.464 169 I N 0.630 121.178 120.570 -0.037 0.000 2.226 169 I HA -0.170 3.999 4.170 -0.001 0.000 0.245 169 I C 2.543 178.612 176.117 -0.080 0.000 1.100 169 I CA 1.570 62.843 61.300 -0.046 0.000 1.374 169 I CB -0.295 37.688 38.000 -0.028 0.000 1.057 169 I HN 0.206 nan 8.210 nan 0.000 0.413 170 V N 0.579 120.424 119.914 -0.115 0.000 2.307 170 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 170 V C 2.309 178.212 176.094 -0.319 0.000 1.045 170 V CA 1.775 63.951 62.300 -0.207 0.000 1.024 170 V CB -0.663 31.000 31.823 -0.267 0.000 0.651 170 V HN 0.406 nan 8.190 nan 0.000 0.449 171 E N 0.114 120.094 120.200 -0.366 0.000 2.110 171 E HA -0.283 4.066 4.350 -0.001 0.000 0.193 171 E C 2.204 178.710 176.600 -0.158 0.000 0.988 171 E CA 1.323 57.534 56.400 -0.314 0.000 0.804 171 E CB -0.140 29.457 29.700 -0.172 0.000 0.745 171 E HN 0.369 nan 8.360 nan 0.000 0.458 172 K N 1.216 121.548 120.400 -0.112 0.000 2.097 172 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 172 K C 1.731 178.287 176.600 -0.072 0.000 1.049 172 K CA 1.422 57.666 56.287 -0.071 0.000 0.933 172 K CB -0.288 32.180 32.500 -0.054 0.000 0.717 172 K HN 0.090 nan 8.250 nan 0.000 0.442 173 A N 0.350 123.117 122.820 -0.089 0.000 2.067 173 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 173 A C 1.870 179.411 177.584 -0.071 0.000 1.156 173 A CA 0.968 52.963 52.037 -0.071 0.000 0.683 173 A CB -0.400 18.561 19.000 -0.066 0.000 0.808 173 A HN 0.277 nan 8.150 nan 0.000 0.455 174 I N 0.054 120.560 120.570 -0.106 0.000 2.439 174 I HA -0.079 4.090 4.170 -0.001 0.000 0.251 174 I C 1.234 177.321 176.117 -0.049 0.000 1.139 174 I CA 0.568 61.816 61.300 -0.087 0.000 1.438 174 I CB -1.714 36.206 38.000 -0.135 0.000 1.085 174 I HN 0.391 nan 8.210 nan 0.000 0.427 178 E N 0.601 120.797 120.200 -0.008 0.000 2.216 178 E HA -0.056 4.294 4.350 -0.001 0.000 0.192 178 E C 1.247 177.845 176.600 -0.004 0.000 0.988 178 E CA 0.927 57.325 56.400 -0.003 0.000 0.834 178 E CB 0.082 29.782 29.700 -0.001 0.000 0.772 178 E HN 0.740 nan 8.360 nan 0.000 0.479 179 E N 0.136 120.332 120.200 -0.007 0.000 2.485 179 E HA -0.055 4.295 4.350 -0.001 0.000 0.194 179 E C 0.418 177.015 176.600 -0.005 0.000 1.098 179 E CA 0.352 56.748 56.400 -0.006 0.000 0.878 179 E CB 0.223 29.918 29.700 -0.008 0.000 0.939 179 E HN -0.074 nan 8.360 nan 0.000 0.503 180 T N -1.116 113.435 114.554 -0.006 0.000 3.684 180 T HA 0.052 4.401 4.350 -0.001 0.000 0.317 180 T C -0.118 174.579 174.700 -0.006 0.000 0.922 180 T CA 0.012 62.108 62.100 -0.006 0.000 0.999 180 T CB -0.605 68.258 68.868 -0.008 0.000 1.204 180 T HN 0.416 nan 8.240 nan 0.000 0.534 181 N N 1.574 120.272 118.700 -0.004 0.000 2.727 181 N HA -0.184 4.556 4.740 -0.001 0.000 0.249 181 N C 0.009 175.517 175.510 -0.004 0.000 1.048 181 N CA 0.991 54.039 53.050 -0.003 0.000 0.714 181 N CB -0.697 37.788 38.487 -0.004 0.000 0.959 181 N HN 0.735 nan 8.380 nan 0.000 0.544 182 T N -3.486 111.066 114.554 -0.003 0.000 2.645 182 T HA 0.791 5.140 4.350 -0.001 0.000 0.273 182 T C -0.243 174.459 174.700 0.004 0.000 0.960 182 T CA 0.085 62.184 62.100 -0.001 0.000 1.051 182 T CB 2.041 70.906 68.868 -0.005 0.000 1.366 182 T HN 0.486 nan 8.240 nan 0.000 0.536 183 S N -0.869 114.837 115.700 0.009 0.000 2.552 183 S HA 0.523 4.992 4.470 -0.001 0.000 0.272 183 S C -1.251 173.364 174.600 0.024 0.000 1.150 183 S CA -0.888 57.322 58.200 0.016 0.000 0.849 183 S CB 0.977 64.192 63.200 0.024 0.000 1.113 183 S HN 0.890 nan 8.310 nan 0.000 0.458 184 V N 3.372 123.303 119.914 0.027 0.000 2.479 184 V HA 0.234 4.353 4.120 -0.001 0.000 0.281 184 V C 0.873 177.011 176.094 0.074 0.000 1.031 184 V CA -0.025 62.300 62.300 0.042 0.000 1.038 184 V CB 0.297 32.136 31.823 0.028 0.000 0.981 184 V HN 0.870 nan 8.190 nan 0.000 0.478 185 L N 3.972 125.249 121.223 0.091 0.000 2.515 185 L HA 0.483 4.822 4.340 -0.001 0.000 0.223 185 L C 1.056 178.044 176.870 0.197 0.000 1.079 185 L CA 0.646 55.557 54.840 0.119 0.000 0.857 185 L CB 0.241 42.353 42.059 0.089 0.000 1.050 185 L HN 0.787 nan 8.230 nan 0.000 0.476 186 G N -0.134 108.793 108.800 0.211 0.000 2.660 186 G HA2 0.588 4.547 3.960 -0.001 0.000 0.290 186 G HA3 0.588 4.547 3.960 -0.001 0.000 0.290 186 G C -2.175 172.873 174.900 0.248 0.000 1.432 186 G CA -0.347 44.951 45.100 0.330 0.000 0.807 186 G HN -0.134 nan 8.290 nan 0.000 0.485 187 L N 0.841 122.217 121.223 0.256 0.000 2.439 187 L HA 0.712 5.051 4.340 -0.001 0.000 0.270 187 L C -1.204 175.746 176.870 0.133 0.000 0.972 187 L CA -0.858 54.108 54.840 0.210 0.000 0.836 187 L CB 2.025 44.239 42.059 0.260 0.000 1.255 187 L HN 0.362 nan 8.230 nan 0.000 0.404 188 V N 3.893 123.858 119.914 0.085 0.000 2.448 188 V HA 0.368 4.487 4.120 -0.001 0.000 0.295 188 V C -0.294 175.778 176.094 -0.037 0.000 1.025 188 V CA -0.585 61.685 62.300 -0.050 0.000 0.859 188 V CB 1.789 33.639 31.823 0.046 0.000 0.988 188 V HN 0.746 nan 8.190 nan 0.000 0.431 189 E N 4.868 125.010 120.200 -0.097 0.000 2.109 189 E HA 0.308 4.658 4.350 -0.001 0.000 0.278 189 E C -0.223 176.298 176.600 -0.131 0.000 0.954 189 E CA -0.284 56.107 56.400 -0.015 0.000 0.779 189 E CB 0.875 30.664 29.700 0.149 0.000 1.093 189 E HN 0.815 nan 8.360 nan 0.000 0.401 193 Y N -0.526 119.799 120.300 0.042 0.000 2.814 193 Y HA 0.804 5.353 4.550 -0.001 0.000 0.348 193 Y C -2.025 173.895 175.900 0.034 0.000 1.245 193 Y CA -1.915 56.159 58.100 -0.042 0.000 1.086 193 Y CB 0.266 38.542 38.460 -0.306 0.000 1.373 193 Y HN 0.229 nan 8.280 nan 0.000 0.451 194 F N 2.391 122.341 119.950 -0.000 0.000 2.507 194 F HA 0.677 5.203 4.527 -0.001 0.000 0.328 194 F C -1.707 174.125 175.800 0.054 0.000 1.136 194 F CA -1.430 56.550 58.000 -0.034 0.000 0.930 194 F CB 1.713 40.698 39.000 -0.025 0.000 1.166 194 F HN 0.669 nan 8.300 nan 0.000 0.436 195 V N 7.758 127.290 119.914 -0.637 0.000 2.370 195 V HA 0.351 4.470 4.120 -0.001 0.000 0.279 195 V C -0.360 175.125 176.094 -1.015 0.000 1.029 195 V CA -0.665 61.298 62.300 -0.561 0.000 0.870 195 V CB 0.800 32.520 31.823 -0.172 0.000 0.984 195 V HN 1.061 nan 8.190 nan 0.000 0.451 196 C N 10.181 129.063 119.300 -0.697 0.000 2.634 196 C HA 0.374 4.833 4.460 -0.001 0.000 0.418 196 C C -0.428 174.440 174.990 -0.204 0.000 1.373 196 C CA -0.707 58.062 59.018 -0.415 0.000 1.756 196 C CB 0.498 28.199 27.740 -0.064 0.000 2.589 196 C HN 0.901 nan 8.230 nan 0.000 0.602 197 P HA 0.019 nan 4.420 nan 0.000 0.249 197 P C 0.413 177.717 177.300 0.005 0.000 1.229 197 P CA 0.974 64.060 63.100 -0.023 0.000 0.788 197 P CB 0.101 31.822 31.700 0.035 0.000 1.072 198 N N 0.527 119.234 118.700 0.012 0.000 2.511 198 N HA -0.046 4.693 4.740 -0.001 0.000 0.190 198 N C 1.454 176.972 175.510 0.013 0.000 1.037 198 N CA 1.091 54.153 53.050 0.020 0.000 0.895 198 N CB -0.324 38.182 38.487 0.033 0.000 1.149 198 N HN 0.129 nan 8.380 nan 0.000 0.437 199 C N -2.072 117.237 119.300 0.016 0.000 3.336 199 C HA 0.710 5.170 4.460 -0.001 0.000 0.291 199 C C 1.407 176.410 174.990 0.021 0.000 1.363 199 C CA 0.055 59.085 59.018 0.021 0.000 1.737 199 C CB -0.221 27.536 27.740 0.029 0.000 2.274 199 C HN 0.465 nan 8.230 nan 0.000 0.663 200 G N 1.183 109.981 108.800 -0.003 0.000 2.153 200 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.252 200 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.252 200 G C 0.006 174.886 174.900 -0.034 0.000 0.994 200 G CA 0.605 45.685 45.100 -0.034 0.000 0.698 200 G HN 1.002 nan 8.290 nan 0.000 0.521 201 H N 1.020 120.041 119.070 -0.081 0.000 2.764 201 H HA 0.372 4.927 4.556 -0.001 0.000 0.341 201 H C 0.252 175.513 175.328 -0.113 0.000 1.072 201 H CA 0.313 56.318 56.048 -0.072 0.000 1.444 201 H CB 0.542 30.283 29.762 -0.035 0.000 1.458 201 H HN 0.255 nan 8.280 nan 0.000 0.572 202 K N 3.175 123.120 120.400 -0.759 0.000 2.201 202 K HA 0.248 4.567 4.320 -0.001 0.000 0.278 202 K C -0.617 175.676 176.600 -0.512 0.000 1.027 202 K CA -0.505 55.451 56.287 -0.552 0.000 0.909 202 K CB 1.159 33.313 32.500 -0.576 0.000 1.062 202 K HN 0.427 nan 8.250 nan 0.000 0.465 203 S N 2.260 117.824 115.700 -0.226 0.000 2.502 203 S HA 0.294 4.763 4.470 -0.001 0.000 0.304 203 S C -1.069 173.450 174.600 -0.134 0.000 1.097 203 S CA -0.762 57.404 58.200 -0.057 0.000 1.045 203 S CB 0.489 63.805 63.200 0.194 0.000 1.019 203 S HN 0.403 nan 8.310 nan 0.000 0.481 204 Y N 2.546 122.924 120.300 0.130 0.000 2.817 204 Y HA 0.272 4.821 4.550 -0.001 0.000 0.339 204 Y C 1.198 177.143 175.900 0.075 0.000 1.281 204 Y CA -0.567 57.616 58.100 0.139 0.000 1.564 204 Y CB -0.831 37.692 38.460 0.104 0.000 1.628 204 Y HN 0.577 nan 8.280 nan 0.000 0.489 205 I N 0.112 120.731 120.570 0.082 0.000 2.145 205 I HA -0.353 3.816 4.170 -0.001 0.000 0.244 205 I C 1.439 177.395 176.117 -0.268 0.000 1.075 205 I CA 2.025 63.211 61.300 -0.190 0.000 1.332 205 I CB -0.365 37.342 38.000 -0.489 0.000 1.033 205 I HN 0.389 nan 8.210 nan 0.000 0.410 206 F N 0.352 120.358 119.950 0.094 0.000 2.732 206 F HA 0.440 4.966 4.527 -0.001 0.000 0.303 206 F C 1.315 177.169 175.800 0.090 0.000 1.110 206 F CA 0.363 58.404 58.000 0.070 0.000 1.355 206 F CB -0.658 38.369 39.000 0.045 0.000 1.081 206 F HN 0.141 nan 8.300 nan 0.000 0.565 207 G N 0.858 109.815 108.800 0.261 0.000 2.661 207 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.685 207 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.685 207 G C -0.844 174.186 174.900 0.217 0.000 1.298 207 G CA -1.028 44.187 45.100 0.192 0.000 0.855 207 G HN 0.241 nan 8.290 nan 0.000 0.560 208 E N 0.286 120.501 120.200 0.025 0.000 2.152 208 E HA 0.508 4.857 4.350 -0.001 0.000 0.285 208 E C 1.576 178.197 176.600 0.034 0.000 1.043 208 E CA 0.254 56.629 56.400 -0.041 0.000 0.839 208 E CB 0.384 29.864 29.700 -0.366 0.000 1.069 208 E HN 0.945 nan 8.360 nan 0.000 0.399 209 G N 4.106 112.971 108.800 0.108 0.000 2.443 209 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.219 209 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.219 209 G C 0.165 175.086 174.900 0.035 0.000 1.131 209 G CA -0.026 45.122 45.100 0.080 0.000 0.775 209 G HN 0.667 nan 8.290 nan 0.000 0.547 210 K N -0.326 120.081 120.400 0.012 0.000 3.148 210 K HA -0.168 4.151 4.320 -0.001 0.000 0.267 210 K C 1.411 177.967 176.600 -0.074 0.000 0.996 210 K CA 0.693 56.951 56.287 -0.047 0.000 0.737 210 K CB -2.137 30.329 32.500 -0.056 0.000 1.308 210 K HN 0.452 nan 8.250 nan 0.000 0.470 211 G N 1.255 110.028 108.800 -0.045 0.000 2.448 211 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 211 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 211 G C 1.405 175.948 174.900 -0.595 0.000 1.135 211 G CA 0.754 45.809 45.100 -0.075 0.000 0.784 211 G HN 0.683 nan 8.290 nan 0.000 0.543 212 E N 0.668 120.353 120.200 -0.860 0.000 2.208 212 E HA -0.020 4.329 4.350 -0.001 0.000 0.193 212 E C 2.279 178.575 176.600 -0.508 0.000 0.988 212 E CA 1.193 56.923 56.400 -1.117 0.000 0.828 212 E CB -0.257 29.012 29.700 -0.719 0.000 0.763 212 E HN 0.301 nan 8.360 nan 0.000 0.478 213 S N 1.421 116.937 115.700 -0.308 0.000 2.355 213 S HA -0.054 4.416 4.470 -0.001 0.000 0.222 213 S C 1.986 176.495 174.600 -0.153 0.000 1.031 213 S CA 1.000 59.087 58.200 -0.189 0.000 0.993 213 S CB -0.299 62.823 63.200 -0.131 0.000 0.859 213 S HN 0.210 nan 8.310 nan 0.000 0.453 214 L N 1.292 122.449 121.223 -0.110 0.000 2.093 214 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 214 L C 2.797 179.700 176.870 0.055 0.000 1.085 214 L CA 1.108 55.962 54.840 0.024 0.000 0.755 214 L CB -0.724 41.398 42.059 0.105 0.000 0.904 214 L HN 0.340 nan 8.230 nan 0.000 0.435 215 A N -0.059 122.714 122.820 -0.079 0.000 2.019 215 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 215 A C 2.404 179.972 177.584 -0.027 0.000 1.164 215 A CA 1.766 53.786 52.037 -0.028 0.000 0.644 215 A CB -0.339 18.578 19.000 -0.138 0.000 0.805 215 A HN 0.365 nan 8.150 nan 0.000 0.449 216 K N -0.198 120.142 120.400 -0.099 0.000 2.186 216 K HA -0.035 4.285 4.320 -0.001 0.000 0.202 216 K C 2.047 178.581 176.600 -0.111 0.000 1.052 216 K CA 1.122 57.355 56.287 -0.090 0.000 0.965 216 K CB -0.143 32.288 32.500 -0.115 0.000 0.746 216 K HN 0.385 nan 8.250 nan 0.000 0.457 217 K N -0.016 120.278 120.400 -0.176 0.000 1.991 217 K HA -0.174 4.146 4.320 -0.001 0.000 0.212 217 K C 0.858 177.186 176.600 -0.453 0.000 1.049 217 K CA 1.774 57.834 56.287 -0.378 0.000 0.932 217 K CB -0.127 32.018 32.500 -0.592 0.000 0.717 217 K HN 0.190 nan 8.250 nan 0.000 0.441 218 Y N 1.864 122.154 120.300 -0.016 0.000 2.583 218 Y HA 0.120 4.670 4.550 -0.001 0.000 0.294 218 Y C -0.257 175.648 175.900 0.008 0.000 1.170 218 Y CA -0.283 57.816 58.100 -0.001 0.000 1.265 218 Y CB -0.632 37.831 38.460 0.005 0.000 1.119 218 Y HN 0.274 nan 8.280 nan 0.000 0.522 219 N N 0.304 119.047 118.700 0.073 0.000 2.666 219 N HA -0.236 4.503 4.740 -0.001 0.000 0.274 219 N C -0.789 174.785 175.510 0.106 0.000 1.043 219 N CA 0.447 53.537 53.050 0.066 0.000 0.782 219 N CB -1.348 37.166 38.487 0.044 0.000 0.912 219 N HN 0.272 nan 8.380 nan 0.000 0.556 220 I N 0.313 120.960 120.570 0.127 0.000 2.496 220 I HA 0.100 4.269 4.170 -0.001 0.000 0.285 220 I C 2.214 178.425 176.117 0.155 0.000 1.080 220 I CA 0.311 61.699 61.300 0.146 0.000 1.404 220 I CB 0.397 38.496 38.000 0.165 0.000 1.403 220 I HN 0.477 nan 8.210 nan 0.000 0.539 221 G N 6.176 115.077 108.800 0.168 0.000 2.479 221 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.220 221 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.220 221 G C 0.244 175.321 174.900 0.295 0.000 1.115 221 G CA 0.637 45.852 45.100 0.191 0.000 0.757 221 G HN 0.492 nan 8.290 nan 0.000 0.560 222 F N -0.856 119.174 119.950 0.134 0.000 2.591 222 F HA 0.673 5.199 4.527 -0.001 0.000 0.309 222 F C -1.898 174.039 175.800 0.229 0.000 1.098 222 F CA -2.412 55.680 58.000 0.154 0.000 0.937 222 F CB 1.938 41.007 39.000 0.115 0.000 1.250 222 F HN -0.057 nan 8.300 nan 0.000 0.447 223 F N 4.088 123.490 119.950 -0.913 0.000 2.615 223 F HA 0.648 5.174 4.527 -0.001 0.000 0.312 223 F C -1.466 173.835 175.800 -0.832 0.000 1.119 223 F CA -0.163 57.438 58.000 -0.665 0.000 0.979 223 F CB 1.878 40.714 39.000 -0.274 0.000 1.266 223 F HN 0.599 nan 8.300 nan 0.000 0.444 224 T N 3.299 116.721 114.554 -1.888 0.000 2.932 224 T HA 0.594 4.944 4.350 -0.001 0.000 0.318 224 T C -1.720 172.244 174.700 -1.227 0.000 1.265 224 T CA -0.484 60.802 62.100 -1.356 0.000 1.036 224 T CB 1.457 69.921 68.868 -0.673 0.000 1.209 224 T HN 0.607 nan 8.240 nan 0.000 0.484 225 S N 3.625 118.877 115.700 -0.746 0.000 2.566 225 S HA 0.534 5.003 4.470 -0.001 0.000 0.324 225 S C -0.075 174.227 174.600 -0.497 0.000 1.081 225 S CA -0.600 57.350 58.200 -0.416 0.000 1.105 225 S CB 0.139 63.325 63.200 -0.022 0.000 0.981 225 S HN 0.589 nan 8.310 nan 0.000 0.464 226 I N 6.237 126.437 120.570 -0.618 0.000 2.441 226 I HA 0.290 4.459 4.170 -0.001 0.000 0.287 226 I C -1.805 173.773 176.117 -0.898 0.000 1.049 226 I CA -2.019 58.683 61.300 -0.996 0.000 1.381 226 I CB 1.126 38.661 38.000 -0.775 0.000 1.409 226 I HN 0.332 nan 8.210 nan 0.000 0.523 227 P HA 0.343 nan 4.420 nan 0.000 0.297 227 P C -0.728 176.265 177.300 -0.511 0.000 1.307 227 P CA -0.495 62.004 63.100 -1.001 0.000 0.773 227 P CB 1.100 32.054 31.700 -1.245 0.000 1.265 228 I N 0.084 120.488 120.570 -0.277 0.000 2.342 228 I HA 0.337 4.506 4.170 -0.001 0.000 0.291 228 I C 0.546 176.735 176.117 0.121 0.000 1.010 228 I CA 0.000 61.286 61.300 -0.024 0.000 1.308 228 I CB 0.302 38.377 38.000 0.124 0.000 1.400 228 I HN 0.214 nan 8.210 nan 0.000 0.488 229 E N 4.652 124.908 120.200 0.093 0.000 2.278 229 E HA 0.104 4.453 4.350 -0.001 0.000 0.272 229 E C 0.160 176.844 176.600 0.140 0.000 0.890 229 E CA -0.477 56.031 56.400 0.180 0.000 0.770 229 E CB 2.663 32.485 29.700 0.204 0.000 1.212 229 E HN 0.663 nan 8.360 nan 0.000 0.415 230 E N 2.866 123.165 120.200 0.165 0.000 2.097 230 E HA -0.323 4.027 4.350 -0.001 0.000 0.196 230 E C 1.530 178.189 176.600 0.097 0.000 1.000 230 E CA 2.035 58.497 56.400 0.103 0.000 0.804 230 E CB 0.279 30.047 29.700 0.112 0.000 0.740 230 E HN 0.600 nan 8.360 nan 0.000 0.454 231 E N 0.086 120.371 120.200 0.140 0.000 2.007 231 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 231 E C 2.148 178.837 176.600 0.148 0.000 0.999 231 E CA 1.318 57.813 56.400 0.159 0.000 0.811 231 E CB -0.397 29.433 29.700 0.216 0.000 0.762 231 E HN 0.281 nan 8.360 nan 0.000 0.450 232 L N 1.140 122.459 121.223 0.161 0.000 1.991 232 L HA -0.253 4.087 4.340 -0.001 0.000 0.221 232 L C 2.280 179.098 176.870 -0.086 0.000 1.079 232 L CA 2.061 56.850 54.840 -0.084 0.000 0.778 232 L CB -0.750 41.172 42.059 -0.230 0.000 0.893 232 L HN 0.414 nan 8.230 nan 0.000 0.437 233 I N -0.697 119.847 120.570 -0.043 0.000 2.163 233 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 233 I C 2.624 178.730 176.117 -0.017 0.000 1.085 233 I CA 1.689 62.965 61.300 -0.039 0.000 1.347 233 I CB -0.677 37.310 38.000 -0.022 0.000 1.044 233 I HN 0.375 nan 8.210 nan 0.000 0.408 234 K N 1.588 121.995 120.400 0.012 0.000 2.032 234 K HA -0.182 4.137 4.320 -0.001 0.000 0.209 234 K C 2.126 178.737 176.600 0.019 0.000 1.048 234 K CA 1.669 57.969 56.287 0.022 0.000 0.927 234 K CB -0.209 32.316 32.500 0.041 0.000 0.712 234 K HN 0.326 nan 8.250 nan 0.000 0.441 235 L N 0.357 121.597 121.223 0.029 0.000 2.027 235 L HA -0.114 4.225 4.340 -0.001 0.000 0.206 235 L C 2.734 179.592 176.870 -0.020 0.000 1.074 235 L CA 1.130 55.986 54.840 0.026 0.000 0.745 235 L CB -0.621 41.484 42.059 0.076 0.000 0.898 235 L HN 0.195 nan 8.230 nan 0.000 0.433 236 A N -0.191 122.593 122.820 -0.059 0.000 1.940 236 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 236 A C 1.960 179.515 177.584 -0.049 0.000 1.176 236 A CA 2.066 54.051 52.037 -0.086 0.000 0.631 236 A CB -0.498 18.436 19.000 -0.111 0.000 0.814 236 A HN 0.406 nan 8.150 nan 0.000 0.446 237 D N -0.164 120.219 120.400 -0.027 0.000 2.194 237 D HA -0.063 4.576 4.640 -0.001 0.000 0.204 237 D C 1.921 178.223 176.300 0.003 0.000 0.964 237 D CA 1.510 55.504 54.000 -0.009 0.000 0.846 237 D CB -0.151 40.646 40.800 -0.004 0.000 0.962 237 D HN 0.573 nan 8.370 nan 0.000 0.490 238 S N -0.387 115.316 115.700 0.005 0.000 2.631 238 S HA 0.290 4.759 4.470 -0.001 0.000 0.217 238 S C 1.479 176.090 174.600 0.019 0.000 0.958 238 S CA 0.290 58.499 58.200 0.016 0.000 0.920 238 S CB 0.264 63.476 63.200 0.020 0.000 0.776 238 S HN 0.259 nan 8.310 nan 0.000 0.517 239 G N 2.026 110.829 108.800 0.006 0.000 2.314 239 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.292 239 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.292 239 G C 0.160 175.065 174.900 0.009 0.000 1.059 239 G CA -0.005 45.100 45.100 0.009 0.000 0.982 239 G HN 0.603 nan 8.290 nan 0.000 0.505 240 R N -0.666 119.826 120.500 -0.013 0.000 2.661 240 R HA 0.260 4.600 4.340 -0.001 0.000 0.429 240 R C 1.875 178.175 176.300 -0.000 0.000 1.044 240 R CA -0.058 56.049 56.100 0.011 0.000 1.065 240 R CB -0.034 30.287 30.300 0.035 0.000 1.377 240 R HN 0.426 nan 8.270 nan 0.000 0.600 241 I N -1.304 119.203 120.570 -0.105 0.000 2.530 241 I HA -0.164 4.005 4.170 -0.001 0.000 0.257 241 I C 1.538 177.679 176.117 0.041 0.000 1.179 241 I CA 1.366 62.605 61.300 -0.102 0.000 1.440 241 I CB -0.360 37.460 38.000 -0.300 0.000 1.087 241 I HN 0.131 nan 8.210 nan 0.000 0.440 242 E N 1.269 121.512 120.200 0.072 0.000 2.268 242 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 242 E C 1.649 178.399 176.600 0.250 0.000 0.995 242 E CA 1.064 57.629 56.400 0.275 0.000 0.836 242 E CB -0.144 29.744 29.700 0.313 0.000 0.763 242 E HN 0.698 nan 8.360 nan 0.000 0.491 243 E N -0.017 120.278 120.200 0.158 0.000 2.489 243 E HA -0.059 4.290 4.350 -0.001 0.000 0.193 243 E C -0.088 176.607 176.600 0.159 0.000 1.057 243 E CA -0.205 56.272 56.400 0.127 0.000 0.866 243 E CB 0.007 29.755 29.700 0.080 0.000 0.916 243 E HN 0.248 nan 8.360 nan 0.000 0.500 244 Y N 2.684 123.024 120.300 0.067 0.000 2.697 244 Y HA -0.061 4.488 4.550 -0.001 0.000 0.349 244 Y C 0.638 176.572 175.900 0.055 0.000 1.120 244 Y CA -0.068 58.068 58.100 0.059 0.000 1.468 244 Y CB 0.364 38.864 38.460 0.066 0.000 1.182 244 Y HN -0.143 nan 8.280 nan 0.000 0.525 245 E N 6.741 126.739 120.200 -0.336 0.000 2.424 245 E HA 0.053 4.402 4.350 -0.001 0.000 0.237 245 E C -0.651 175.651 176.600 -0.497 0.000 1.381 245 E CA 0.296 56.513 56.400 -0.304 0.000 1.587 245 E CB -0.143 29.446 29.700 -0.184 0.000 1.398 245 E HN 0.618 nan 8.360 nan 0.000 0.439 246 K N 0.636 120.588 120.400 -0.746 0.000 2.468 246 K HA 0.242 4.561 4.320 -0.001 0.000 0.252 246 K C -1.149 175.219 176.600 -0.387 0.000 0.932 246 K CA -0.721 55.153 56.287 -0.688 0.000 0.794 246 K CB 1.793 33.749 32.500 -0.907 0.000 1.241 246 K HN -0.157 nan 8.250 nan 0.000 0.428 247 D N 2.313 122.455 120.400 -0.429 0.000 2.446 247 D HA 0.182 4.822 4.640 -0.001 0.000 0.251 247 D C -0.223 175.873 176.300 -0.341 0.000 1.137 247 D CA -0.477 53.410 54.000 -0.188 0.000 0.890 247 D CB 0.439 41.230 40.800 -0.014 0.000 1.071 247 D HN 0.488 nan 8.370 nan 0.000 0.528 248 W N 2.160 123.371 121.300 -0.148 0.000 2.937 248 W HA 0.101 4.760 4.660 -0.001 0.000 0.245 248 W C 1.126 177.377 176.519 -0.447 0.000 1.306 248 W CA -0.337 56.805 57.345 -0.339 0.000 1.470 248 W CB -0.036 29.137 29.460 -0.478 0.000 1.132 248 W HN 0.369 nan 8.180 nan 0.000 0.675 249 F N 0.298 120.269 119.950 0.034 0.000 2.692 249 F HA 0.217 4.744 4.527 -0.001 0.000 0.303 249 F C 0.808 176.498 175.800 -0.182 0.000 1.114 249 F CA 0.412 58.338 58.000 -0.123 0.000 1.361 249 F CB -0.204 38.419 39.000 -0.629 0.000 1.063 249 F HN -0.268 nan 8.300 nan 0.000 0.550 250 E N 0.000 120.230 120.200 0.050 0.000 2.725 250 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 250 E CA 0.000 56.436 56.400 0.060 0.000 0.976 250 E CB 0.000 29.761 29.700 0.102 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440