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 3pr8_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLKLYGFSVS NYYNXVKLAL LEKGLTFEEV TFYGGQAPQA LEVSPRGKVP DATA SEQUENCE VLETEHGFLS ETSVILDYIE QTQGGKALLP ADPFGQAKVR ELLKEIELYI DATA SEQUENCE ELPARTCYAE SFFGXSVEPL IKEKARADLL AGFATLKRNG RFAPYVAGEQ DATA SEQUENCE LTLADLXFCF SVDLANAVGK KVLNIDFLAD FPQAKALLQL XGENPHXPRI DATA SEQUENCE LADKEASXPA FXEXIRSG 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 0.000 174.625 174.600 0.042 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 L N 2.202 123.473 121.223 0.080 0.000 2.365 3 L HA 0.675 5.016 4.340 0.001 0.000 0.273 3 L C -0.555 176.404 176.870 0.149 0.000 1.000 3 L CA -0.578 54.328 54.840 0.111 0.000 0.819 3 L CB 2.053 44.189 42.059 0.127 0.000 1.284 3 L HN 0.080 nan 8.230 nan 0.000 0.418 4 K N 3.467 123.964 120.400 0.162 0.000 2.397 4 K HA 0.543 4.863 4.320 0.001 0.000 0.253 4 K C -1.483 175.285 176.600 0.279 0.000 0.932 4 K CA -0.874 55.540 56.287 0.212 0.000 0.795 4 K CB 2.996 35.633 32.500 0.228 0.000 1.159 4 K HN 0.213 nan 8.250 nan 0.000 0.424 5 L N 3.736 125.113 121.223 0.256 0.000 2.294 5 L HA 0.363 4.703 4.340 0.001 0.000 0.283 5 L C -1.559 175.533 176.870 0.369 0.000 1.015 5 L CA -0.431 54.560 54.840 0.253 0.000 0.831 5 L CB 0.305 42.389 42.059 0.042 0.000 1.217 5 L HN 0.429 nan 8.230 nan 0.000 0.420 6 Y N 4.578 125.007 120.300 0.214 0.000 2.350 6 Y HA 0.728 5.278 4.550 0.000 0.000 0.340 6 Y C 0.977 177.092 175.900 0.357 0.000 1.006 6 Y CA 0.443 58.663 58.100 0.200 0.000 1.166 6 Y CB 1.351 39.751 38.460 -0.101 0.000 1.168 6 Y HN 0.770 nan 8.280 nan 0.000 0.502 7 G N 2.179 111.176 108.800 0.328 0.000 2.455 7 G HA2 0.370 4.331 3.960 0.001 0.000 0.223 7 G HA3 0.370 4.331 3.960 0.001 0.000 0.223 7 G C -1.864 172.718 174.900 -0.530 0.000 1.226 7 G CA -0.622 44.483 45.100 0.008 0.000 0.948 7 G HN 0.548 nan 8.290 nan 0.000 0.478 8 F N -1.655 117.600 119.950 -1.157 0.000 2.631 8 F HA 0.796 5.323 4.527 0.001 0.000 0.308 8 F C 0.632 175.907 175.800 -0.875 0.000 1.097 8 F CA -0.509 56.931 58.000 -0.933 0.000 0.952 8 F CB 1.463 40.093 39.000 -0.617 0.000 1.307 8 F HN 0.286 nan 8.300 nan 0.000 0.450 9 S N 0.677 116.144 115.700 -0.388 0.000 2.561 9 S HA -0.004 4.466 4.470 0.001 0.000 0.225 9 S C 1.479 175.980 174.600 -0.165 0.000 0.977 9 S CA 0.676 58.778 58.200 -0.162 0.000 0.926 9 S CB -0.202 63.016 63.200 0.029 0.000 0.769 9 S HN 0.559 nan 8.310 nan 0.000 0.533 10 V N 0.839 120.637 119.914 -0.194 0.000 3.129 10 V HA 0.073 4.193 4.120 0.001 0.000 0.259 10 V C 1.220 177.052 176.094 -0.435 0.000 1.116 10 V CA 0.425 62.592 62.300 -0.223 0.000 1.127 10 V CB -0.358 31.367 31.823 -0.163 0.000 0.742 10 V HN 0.441 nan 8.190 nan 0.000 0.474 11 S N 2.302 117.470 115.700 -0.886 0.000 2.510 11 S HA 0.034 4.504 4.470 0.001 0.000 0.279 11 S C 1.555 175.947 174.600 -0.346 0.000 1.284 11 S CA -0.219 57.551 58.200 -0.717 0.000 1.059 11 S CB 0.346 62.912 63.200 -1.057 0.000 0.901 11 S HN 0.642 nan 8.310 nan 0.000 0.491 12 N N 5.511 124.080 118.700 -0.217 0.000 2.142 12 N HA -0.177 4.563 4.740 0.001 0.000 0.186 12 N C 1.229 176.574 175.510 -0.275 0.000 1.023 12 N CA 1.719 54.614 53.050 -0.257 0.000 0.852 12 N CB -0.876 37.520 38.487 -0.152 0.000 0.998 12 N HN 0.758 nan 8.380 nan 0.000 0.424 13 Y N 0.023 120.255 120.300 -0.114 0.000 2.224 13 Y HA -0.136 4.414 4.550 0.001 0.000 0.289 13 Y C 2.464 178.289 175.900 -0.124 0.000 1.146 13 Y CA 1.352 59.404 58.100 -0.080 0.000 1.182 13 Y CB -0.695 37.749 38.460 -0.027 0.000 0.983 13 Y HN 0.089 nan 8.280 nan 0.000 0.524 14 Y N 1.040 121.249 120.300 -0.152 0.000 2.181 14 Y HA -0.181 4.369 4.550 0.001 0.000 0.288 14 Y C 1.212 176.934 175.900 -0.297 0.000 1.146 14 Y CA 0.874 58.843 58.100 -0.218 0.000 1.164 14 Y CB -0.392 37.876 38.460 -0.320 0.000 0.982 14 Y HN -0.006 nan 8.280 nan 0.000 0.515 18 K N 0.600 120.684 120.400 -0.528 0.000 2.063 18 K HA -0.201 4.120 4.320 0.001 0.000 0.208 18 K C 2.082 178.498 176.600 -0.306 0.000 1.048 18 K CA 2.294 58.254 56.287 -0.545 0.000 0.928 18 K CB -0.082 32.118 32.500 -0.499 0.000 0.713 18 K HN 0.329 nan 8.250 nan 0.000 0.442 19 L N 0.813 121.942 121.223 -0.157 0.000 2.093 19 L HA -0.043 4.297 4.340 0.001 0.000 0.208 19 L C 2.156 178.980 176.870 -0.077 0.000 1.085 19 L CA 1.979 56.810 54.840 -0.015 0.000 0.755 19 L CB -0.741 41.450 42.059 0.220 0.000 0.904 19 L HN 0.245 nan 8.230 nan 0.000 0.435 20 A N -0.387 122.371 122.820 -0.104 0.000 1.877 20 A HA -0.188 4.132 4.320 0.001 0.000 0.216 20 A C 2.255 179.738 177.584 -0.167 0.000 1.186 20 A CA 2.082 54.052 52.037 -0.111 0.000 0.620 20 A CB -0.928 18.010 19.000 -0.104 0.000 0.822 20 A HN 0.493 nan 8.150 nan 0.000 0.443 21 L N -0.763 120.292 121.223 -0.281 0.000 2.046 21 L HA -0.189 4.151 4.340 0.001 0.000 0.208 21 L C 2.583 179.355 176.870 -0.162 0.000 1.077 21 L CA 1.133 55.785 54.840 -0.312 0.000 0.747 21 L CB -0.555 41.034 42.059 -0.783 0.000 0.896 21 L HN 0.365 nan 8.230 nan 0.000 0.432 22 L N -0.529 120.578 121.223 -0.194 0.000 2.056 22 L HA -0.197 4.143 4.340 0.001 0.000 0.207 22 L C 2.604 179.168 176.870 -0.511 0.000 1.078 22 L CA 1.009 55.655 54.840 -0.322 0.000 0.749 22 L CB -0.377 41.400 42.059 -0.471 0.000 0.901 22 L HN 0.235 nan 8.230 nan 0.000 0.433 23 E N 0.793 120.803 120.200 -0.317 0.000 2.150 23 E HA -0.193 4.157 4.350 0.001 0.000 0.193 23 E C 1.813 178.387 176.600 -0.044 0.000 0.985 23 E CA 1.305 57.642 56.400 -0.105 0.000 0.814 23 E CB 0.082 29.777 29.700 -0.009 0.000 0.752 23 E HN 0.273 nan 8.360 nan 0.000 0.466 24 K N -1.007 119.352 120.400 -0.069 0.000 2.444 24 K HA 0.158 4.479 4.320 0.001 0.000 0.193 24 K C 0.793 177.385 176.600 -0.014 0.000 1.024 24 K CA 0.458 56.722 56.287 -0.038 0.000 1.077 24 K CB 0.319 32.788 32.500 -0.051 0.000 0.833 24 K HN 0.256 nan 8.250 nan 0.000 0.517 25 G N 2.009 110.803 108.800 -0.011 0.000 2.198 25 G HA2 -0.269 3.692 3.960 0.001 0.000 0.260 25 G HA3 -0.269 3.692 3.960 0.001 0.000 0.260 25 G C -0.082 174.842 174.900 0.040 0.000 1.025 25 G CA 0.002 45.115 45.100 0.023 0.000 0.769 25 G HN 0.168 nan 8.290 nan 0.000 0.507 26 L N 0.405 121.666 121.223 0.063 0.000 2.357 26 L HA 0.479 4.819 4.340 0.001 0.000 0.273 26 L C 0.949 177.933 176.870 0.191 0.000 1.080 26 L CA -0.688 54.210 54.840 0.096 0.000 0.803 26 L CB 1.286 43.386 42.059 0.068 0.000 1.174 26 L HN 0.098 nan 8.230 nan 0.000 0.443 27 T N 3.109 117.740 114.554 0.128 0.000 2.832 27 T HA 0.510 4.861 4.350 0.001 0.000 0.296 27 T C -0.530 174.291 174.700 0.202 0.000 0.968 27 T CA -0.006 62.146 62.100 0.087 0.000 1.107 27 T CB 0.211 69.093 68.868 0.023 0.000 0.916 27 T HN 0.388 nan 8.240 nan 0.000 0.517 28 F N -0.157 119.781 119.950 -0.021 0.000 2.668 28 F HA 0.686 5.213 4.527 0.000 0.000 0.309 28 F C -0.858 174.935 175.800 -0.012 0.000 1.117 28 F CA -1.444 56.547 58.000 -0.015 0.000 0.951 28 F CB 1.527 40.511 39.000 -0.026 0.000 1.323 28 F HN 0.457 nan 8.300 nan 0.000 0.451 29 E N 1.442 121.701 120.200 0.099 0.000 2.158 29 E HA 0.312 4.662 4.350 0.001 0.000 0.271 29 E C -1.293 175.385 176.600 0.130 0.000 0.911 29 E CA -0.561 55.844 56.400 0.009 0.000 0.767 29 E CB 1.356 31.060 29.700 0.006 0.000 1.120 29 E HN 0.767 nan 8.360 nan 0.000 0.405 30 E N 2.432 122.689 120.200 0.096 0.000 2.259 30 E HA 0.272 4.623 4.350 0.001 0.000 0.281 30 E C -0.912 175.697 176.600 0.016 0.000 1.027 30 E CA -0.596 55.907 56.400 0.172 0.000 0.838 30 E CB 1.928 31.771 29.700 0.237 0.000 1.066 30 E HN 0.201 nan 8.360 nan 0.000 0.401 31 V N 3.296 123.165 119.914 -0.075 0.000 2.407 31 V HA 0.130 4.251 4.120 0.001 0.000 0.291 31 V C -0.006 175.987 176.094 -0.168 0.000 1.018 31 V CA -0.855 61.285 62.300 -0.267 0.000 0.842 31 V CB 1.764 33.092 31.823 -0.824 0.000 0.996 31 V HN 0.713 nan 8.190 nan 0.000 0.426 32 T N 6.243 120.725 114.554 -0.119 0.000 2.867 32 T HA 0.369 4.719 4.350 0.001 0.000 0.297 32 T C -0.652 174.003 174.700 -0.075 0.000 0.989 32 T CA 0.670 62.678 62.100 -0.153 0.000 1.159 32 T CB -0.266 68.518 68.868 -0.139 0.000 0.928 32 T HN 0.519 nan 8.240 nan 0.000 0.538 33 F N 3.303 123.035 119.950 -0.364 0.000 2.623 33 F HA 0.365 4.892 4.527 0.000 0.000 0.323 33 F C -1.261 174.404 175.800 -0.225 0.000 1.158 33 F CA -1.267 56.626 58.000 -0.177 0.000 1.030 33 F CB 0.989 40.050 39.000 0.101 0.000 1.280 33 F HN 0.498 nan 8.300 nan 0.000 0.474 34 Y N 4.431 124.397 120.300 -0.558 0.000 2.467 34 Y HA 0.457 5.008 4.550 0.001 0.000 0.250 34 Y C 1.501 177.060 175.900 -0.568 0.000 1.155 34 Y CA 0.175 57.999 58.100 -0.461 0.000 1.249 34 Y CB 0.274 38.470 38.460 -0.439 0.000 1.146 34 Y HN 0.963 nan 8.280 nan 0.000 0.524 35 G N 0.610 108.668 108.800 -1.236 0.000 2.550 35 G HA2 0.060 4.020 3.960 0.001 0.000 0.277 35 G HA3 0.060 4.020 3.960 0.001 0.000 0.277 35 G C 0.564 175.289 174.900 -0.292 0.000 1.190 35 G CA 0.060 44.704 45.100 -0.760 0.000 0.971 35 G HN 1.278 nan 8.290 nan 0.000 0.559 36 G N -2.972 105.761 108.800 -0.111 0.000 2.698 36 G HA2 0.240 4.200 3.960 0.001 0.000 0.225 36 G HA3 0.240 4.200 3.960 0.001 0.000 0.225 36 G C 0.256 175.139 174.900 -0.028 0.000 1.345 36 G CA 0.893 45.958 45.100 -0.058 0.000 0.871 36 G HN 1.496 nan 8.290 nan 0.000 0.540 37 Q N -0.370 119.416 119.800 -0.023 0.000 2.247 37 Q HA 0.494 4.834 4.340 0.001 0.000 0.204 37 Q C 1.370 177.368 176.000 -0.004 0.000 0.872 37 Q CA 0.731 56.528 55.803 -0.010 0.000 0.951 37 Q CB 0.601 29.331 28.738 -0.014 0.000 1.099 37 Q HN 1.263 nan 8.270 nan 0.000 0.501 38 A N 2.198 125.018 122.820 -0.002 0.000 2.462 38 A HA 0.247 4.567 4.320 0.001 0.000 0.243 38 A C -1.412 176.185 177.584 0.021 0.000 1.076 38 A CA -0.913 51.129 52.037 0.009 0.000 0.773 38 A CB 0.207 19.214 19.000 0.012 0.000 1.010 38 A HN -0.029 nan 8.150 nan 0.000 0.493 39 P HA -0.206 nan 4.420 nan 0.000 0.216 39 P C 1.105 178.421 177.300 0.027 0.000 1.153 39 P CA 1.506 64.617 63.100 0.018 0.000 0.858 39 P CB 0.125 31.833 31.700 0.014 0.000 0.789 40 Q N -0.326 119.498 119.800 0.040 0.000 2.077 40 Q HA -0.155 4.185 4.340 0.001 0.000 0.206 40 Q C 2.294 178.342 176.000 0.080 0.000 0.989 40 Q CA 2.288 58.124 55.803 0.056 0.000 0.853 40 Q CB -1.601 27.180 28.738 0.072 0.000 0.907 40 Q HN 0.224 nan 8.270 nan 0.000 0.418 41 A N 0.071 122.962 122.820 0.117 0.000 1.929 41 A HA -0.054 4.266 4.320 0.001 0.000 0.216 41 A C 2.044 179.714 177.584 0.142 0.000 1.176 41 A CA 0.922 53.095 52.037 0.226 0.000 0.628 41 A CB -0.593 18.494 19.000 0.145 0.000 0.816 41 A HN 0.337 nan 8.150 nan 0.000 0.444 42 L N -0.464 120.794 121.223 0.059 0.000 2.191 42 L HA -0.127 4.214 4.340 0.001 0.000 0.212 42 L C 2.293 179.147 176.870 -0.027 0.000 1.103 42 L CA 0.841 55.691 54.840 0.016 0.000 0.769 42 L CB -0.418 41.646 42.059 0.009 0.000 0.908 42 L HN 0.289 nan 8.230 nan 0.000 0.438 43 E N -0.198 119.980 120.200 -0.036 0.000 2.274 43 E HA -0.099 4.251 4.350 0.001 0.000 0.194 43 E C 2.229 178.717 176.600 -0.187 0.000 0.996 43 E CA 0.784 57.145 56.400 -0.064 0.000 0.840 43 E CB 0.101 29.785 29.700 -0.026 0.000 0.772 43 E HN 0.328 nan 8.360 nan 0.000 0.491 44 V N -0.334 119.384 119.914 -0.327 0.000 2.374 44 V HA 0.017 4.138 4.120 0.001 0.000 0.241 44 V C 1.187 176.916 176.094 -0.609 0.000 1.034 44 V CA 0.795 62.594 62.300 -0.834 0.000 1.037 44 V CB 0.226 31.406 31.823 -1.072 0.000 0.682 44 V HN -0.003 nan 8.190 nan 0.000 0.463 45 S N 0.527 116.083 115.700 -0.239 0.000 2.707 45 S HA 0.412 4.882 4.470 0.001 0.000 0.312 45 S C -1.882 172.699 174.600 -0.031 0.000 1.116 45 S CA -1.279 56.863 58.200 -0.097 0.000 1.078 45 S CB 1.883 65.128 63.200 0.075 0.000 0.997 45 S HN 0.173 nan 8.310 nan 0.000 0.477 46 P HA -0.003 nan 4.420 nan 0.000 0.226 46 P C 0.826 178.118 177.300 -0.014 0.000 1.153 46 P CA 0.517 63.601 63.100 -0.027 0.000 0.777 46 P CB 0.238 31.921 31.700 -0.028 0.000 0.794 47 R N -0.348 120.145 120.500 -0.012 0.000 2.397 47 R HA 0.338 4.678 4.340 0.001 0.000 0.241 47 R C 1.192 177.492 176.300 -0.000 0.000 0.914 47 R CA 0.553 56.647 56.100 -0.011 0.000 1.071 47 R CB -0.818 29.469 30.300 -0.023 0.000 1.116 47 R HN 0.152 nan 8.270 nan 0.000 0.524 48 G N 0.919 109.731 108.800 0.020 0.000 2.136 48 G HA2 -0.244 3.717 3.960 0.001 0.000 0.242 48 G HA3 -0.244 3.717 3.960 0.001 0.000 0.242 48 G C -0.424 174.499 174.900 0.038 0.000 0.989 48 G CA 0.250 45.370 45.100 0.034 0.000 0.682 48 G HN 0.176 nan 8.290 nan 0.000 0.522 49 K N -0.183 120.244 120.400 0.045 0.000 2.087 49 K HA 0.738 5.059 4.320 0.001 0.000 0.255 49 K C 0.160 176.826 176.600 0.111 0.000 0.988 49 K CA -0.689 55.618 56.287 0.033 0.000 0.915 49 K CB 2.219 34.693 32.500 -0.044 0.000 1.043 49 K HN 0.117 nan 8.250 nan 0.000 0.457 50 V N 3.542 123.518 119.914 0.103 0.000 2.715 50 V HA 0.393 4.513 4.120 0.001 0.000 0.310 50 V C -2.063 174.081 176.094 0.083 0.000 1.054 50 V CA -1.769 60.634 62.300 0.172 0.000 0.928 50 V CB 2.124 34.057 31.823 0.184 0.000 1.007 50 V HN 0.725 nan 8.190 nan 0.000 0.437 51 P HA 0.560 nan 4.420 nan 0.000 0.284 51 P C -1.491 175.902 177.300 0.155 0.000 1.287 51 P CA -0.500 62.735 63.100 0.226 0.000 0.824 51 P CB 1.903 33.731 31.700 0.214 0.000 1.180 52 V N 0.776 120.796 119.914 0.176 0.000 2.709 52 V HA 0.317 4.437 4.120 0.001 0.000 0.308 52 V C -0.240 175.932 176.094 0.130 0.000 1.062 52 V CA -0.771 61.561 62.300 0.054 0.000 0.901 52 V CB 1.900 33.609 31.823 -0.189 0.000 1.003 52 V HN 0.396 nan 8.190 nan 0.000 0.425 53 L N 3.559 124.836 121.223 0.090 0.000 2.272 53 L HA 0.566 4.906 4.340 0.001 0.000 0.289 53 L C -0.018 176.909 176.870 0.095 0.000 1.032 53 L CA 0.226 55.128 54.840 0.103 0.000 0.810 53 L CB 1.338 43.415 42.059 0.030 0.000 1.205 53 L HN 0.812 nan 8.230 nan 0.000 0.422 54 E N 3.095 123.374 120.200 0.133 0.000 2.174 54 E HA 0.446 4.796 4.350 0.001 0.000 0.282 54 E C -0.769 175.781 176.600 -0.084 0.000 0.992 54 E CA -0.397 55.946 56.400 -0.094 0.000 0.803 54 E CB 0.881 30.532 29.700 -0.081 0.000 1.090 54 E HN 0.760 nan 8.360 nan 0.000 0.396 55 T N 0.115 114.566 114.554 -0.172 0.000 2.927 55 T HA 0.184 4.535 4.350 0.001 0.000 0.286 55 T C 1.059 175.655 174.700 -0.174 0.000 1.040 55 T CA -0.620 61.426 62.100 -0.090 0.000 1.010 55 T CB 1.389 70.246 68.868 -0.018 0.000 1.177 55 T HN 0.621 nan 8.240 nan 0.000 0.546 56 E N -0.402 119.679 120.200 -0.199 0.000 2.219 56 E HA -0.253 4.097 4.350 0.001 0.000 0.198 56 E C 1.112 177.460 176.600 -0.420 0.000 0.998 56 E CA 1.374 57.572 56.400 -0.337 0.000 0.818 56 E CB -0.166 29.282 29.700 -0.420 0.000 0.741 56 E HN 0.709 nan 8.360 nan 0.000 0.477 57 H N -0.825 118.187 119.070 -0.097 0.000 2.551 57 H HA 0.300 4.856 4.556 0.000 0.000 0.271 57 H C 1.031 176.262 175.328 -0.161 0.000 0.984 57 H CA 0.685 56.671 56.048 -0.104 0.000 1.164 57 H CB 1.071 30.789 29.762 -0.072 0.000 1.437 57 H HN 0.307 nan 8.280 nan 0.000 0.550 58 G N 0.505 109.197 108.800 -0.181 0.000 2.331 58 G HA2 -0.112 3.848 3.960 0.001 0.000 0.479 58 G HA3 -0.112 3.848 3.960 0.001 0.000 0.479 58 G C -1.373 173.310 174.900 -0.362 0.000 1.262 58 G CA -0.999 43.914 45.100 -0.311 0.000 1.029 58 G HN 0.053 nan 8.290 nan 0.000 0.487 59 F N 0.055 119.912 119.950 -0.154 0.000 2.385 59 F HA 0.761 5.288 4.527 0.000 0.000 0.336 59 F C 0.912 176.598 175.800 -0.190 0.000 1.100 59 F CA -0.483 57.393 58.000 -0.206 0.000 1.116 59 F CB 1.559 40.403 39.000 -0.261 0.000 1.166 59 F HN 0.363 nan 8.300 nan 0.000 0.511 60 L N 2.796 124.022 121.223 0.005 0.000 2.362 60 L HA 0.510 4.850 4.340 0.001 0.000 0.275 60 L C -0.220 176.629 176.870 -0.034 0.000 0.998 60 L CA -0.522 54.277 54.840 -0.067 0.000 0.820 60 L CB 2.008 43.957 42.059 -0.184 0.000 1.270 60 L HN 0.760 nan 8.230 nan 0.000 0.415 61 S N 1.906 117.583 115.700 -0.038 0.000 2.747 61 S HA 0.733 5.203 4.470 0.001 0.000 0.300 61 S C -0.983 173.596 174.600 -0.035 0.000 1.121 61 S CA -0.539 57.642 58.200 -0.032 0.000 0.995 61 S CB 2.010 65.187 63.200 -0.039 0.000 1.113 61 S HN 0.594 nan 8.310 nan 0.000 0.547 62 E N -0.140 120.034 120.200 -0.042 0.000 7.466 62 E HA -0.097 4.253 4.350 0.001 0.000 0.222 62 E C 0.496 177.083 176.600 -0.022 0.000 0.883 62 E CA 0.567 56.932 56.400 -0.059 0.000 1.631 62 E CB -1.824 27.845 29.700 -0.051 0.000 0.901 62 E HN 0.818 nan 8.360 nan 0.000 0.264 63 T N 0.811 115.362 114.554 -0.005 0.000 2.653 63 T HA -0.272 4.078 4.350 0.001 0.000 0.268 63 T C 1.876 176.608 174.700 0.053 0.000 1.035 63 T CA 2.488 64.627 62.100 0.064 0.000 1.154 63 T CB -0.141 68.858 68.868 0.219 0.000 0.862 63 T HN 0.622 nan 8.240 nan 0.000 0.441 64 S N 0.916 116.647 115.700 0.052 0.000 2.399 64 S HA -0.084 4.386 4.470 0.001 0.000 0.231 64 S C 2.148 176.762 174.600 0.023 0.000 1.022 64 S CA 1.101 59.322 58.200 0.035 0.000 0.983 64 S CB -0.817 62.398 63.200 0.025 0.000 0.803 64 S HN 0.330 nan 8.310 nan 0.000 0.480 65 V N 1.976 121.900 119.914 0.016 0.000 2.379 65 V HA -0.030 4.090 4.120 0.001 0.000 0.245 65 V C 2.446 178.567 176.094 0.046 0.000 1.044 65 V CA 1.541 63.853 62.300 0.019 0.000 1.036 65 V CB -0.693 31.128 31.823 -0.003 0.000 0.664 65 V HN 0.470 nan 8.190 nan 0.000 0.453 66 I N -0.296 120.294 120.570 0.033 0.000 2.163 66 I HA -0.280 3.890 4.170 0.001 0.000 0.243 66 I C 2.355 178.520 176.117 0.079 0.000 1.085 66 I CA 1.680 63.013 61.300 0.054 0.000 1.347 66 I CB -0.351 37.659 38.000 0.018 0.000 1.044 66 I HN 0.250 nan 8.210 nan 0.000 0.408 67 L N 0.155 121.401 121.223 0.038 0.000 2.046 67 L HA -0.247 4.093 4.340 0.001 0.000 0.208 67 L C 2.175 179.058 176.870 0.022 0.000 1.077 67 L CA 1.285 56.135 54.840 0.016 0.000 0.747 67 L CB -0.679 41.384 42.059 0.006 0.000 0.896 67 L HN 0.269 nan 8.230 nan 0.000 0.432 68 D N -0.973 119.449 120.400 0.037 0.000 2.117 68 D HA -0.229 4.411 4.640 0.001 0.000 0.197 68 D C 1.884 178.212 176.300 0.045 0.000 0.987 68 D CA 1.176 55.193 54.000 0.028 0.000 0.829 68 D CB -0.178 40.639 40.800 0.029 0.000 0.961 68 D HN 0.301 nan 8.370 nan 0.000 0.460 69 Y N 1.370 121.653 120.300 -0.028 0.000 2.145 69 Y HA -0.172 4.379 4.550 0.001 0.000 0.286 69 Y C 2.186 178.071 175.900 -0.026 0.000 1.145 69 Y CA 1.325 59.410 58.100 -0.025 0.000 1.148 69 Y CB -0.389 38.059 38.460 -0.019 0.000 0.981 69 Y HN -0.096 nan 8.280 nan 0.000 0.507 70 I N 0.139 120.707 120.570 -0.003 0.000 2.163 70 I HA -0.296 3.874 4.170 0.001 0.000 0.243 70 I C 2.383 178.413 176.117 -0.144 0.000 1.085 70 I CA 1.881 63.123 61.300 -0.097 0.000 1.347 70 I CB -0.418 37.567 38.000 -0.024 0.000 1.044 70 I HN 0.222 nan 8.210 nan 0.000 0.408 71 E N 0.805 120.946 120.200 -0.098 0.000 2.110 71 E HA -0.291 4.059 4.350 0.001 0.000 0.193 71 E C 2.116 178.647 176.600 -0.115 0.000 0.988 71 E CA 1.479 57.825 56.400 -0.091 0.000 0.804 71 E CB -0.125 29.537 29.700 -0.062 0.000 0.745 71 E HN 0.444 nan 8.360 nan 0.000 0.458 72 Q N -0.948 118.764 119.800 -0.147 0.000 2.123 72 Q HA -0.095 4.246 4.340 0.001 0.000 0.199 72 Q C 1.579 177.460 176.000 -0.198 0.000 0.966 72 Q CA 1.986 57.697 55.803 -0.154 0.000 0.845 72 Q CB 0.056 28.707 28.738 -0.145 0.000 0.907 72 Q HN 0.447 nan 8.270 nan 0.000 0.439 73 T N -2.864 111.503 114.554 -0.311 0.000 2.971 73 T HA 0.205 4.555 4.350 0.001 0.000 0.252 73 T C 0.583 175.160 174.700 -0.204 0.000 1.022 73 T CA -0.482 61.432 62.100 -0.310 0.000 0.980 73 T CB 0.445 68.972 68.868 -0.567 0.000 1.044 73 T HN -0.002 nan 8.240 nan 0.000 0.501 74 Q N 0.882 120.574 119.800 -0.180 0.000 2.240 74 Q HA 0.687 5.028 4.340 0.001 0.000 0.260 74 Q C 0.556 176.510 176.000 -0.075 0.000 1.018 74 Q CA -0.567 55.173 55.803 -0.106 0.000 0.898 74 Q CB 1.368 30.053 28.738 -0.088 0.000 1.301 74 Q HN 0.366 nan 8.270 nan 0.000 0.469 75 G N -0.950 107.821 108.800 -0.049 0.000 2.531 75 G HA2 0.560 4.520 3.960 0.001 0.000 0.253 75 G HA3 0.560 4.520 3.960 0.001 0.000 0.253 75 G C 0.033 174.911 174.900 -0.036 0.000 1.439 75 G CA 0.102 45.179 45.100 -0.039 0.000 1.056 75 G HN 0.827 nan 8.290 nan 0.000 0.555 76 G N -1.415 107.369 108.800 -0.026 0.000 2.757 76 G HA2 -0.068 3.892 3.960 0.001 0.000 0.638 76 G HA3 -0.068 3.892 3.960 0.001 0.000 0.638 76 G C 0.037 174.921 174.900 -0.028 0.000 1.344 76 G CA 0.103 45.191 45.100 -0.022 0.000 0.855 76 G HN 0.820 nan 8.290 nan 0.000 0.537 77 K N 0.362 120.748 120.400 -0.023 0.000 2.504 77 K HA 0.423 4.743 4.320 0.001 0.000 0.278 77 K C 0.968 177.543 176.600 -0.042 0.000 1.025 77 K CA 0.465 56.736 56.287 -0.028 0.000 1.093 77 K CB 0.007 32.495 32.500 -0.020 0.000 0.873 77 K HN 1.599 nan 8.250 nan 0.000 0.483 78 A N 4.986 127.778 122.820 -0.046 0.000 2.425 78 A HA 0.224 4.545 4.320 0.001 0.000 0.249 78 A C 0.350 177.893 177.584 -0.067 0.000 1.084 78 A CA -0.259 51.746 52.037 -0.054 0.000 0.781 78 A CB 0.104 19.075 19.000 -0.049 0.000 1.019 78 A HN 0.869 nan 8.150 nan 0.000 0.490 79 L N 2.525 123.706 121.223 -0.070 0.000 3.202 79 L HA 0.353 4.693 4.340 0.001 0.000 0.278 79 L C -0.757 176.065 176.870 -0.079 0.000 1.268 79 L CA 0.255 55.045 54.840 -0.083 0.000 1.034 79 L CB -0.522 41.493 42.059 -0.073 0.000 1.407 79 L HN 0.542 nan 8.230 nan 0.000 0.581 80 L N 0.013 121.194 121.223 -0.070 0.000 2.424 80 L HA 0.595 4.935 4.340 0.001 0.000 0.258 80 L C -2.254 174.583 176.870 -0.055 0.000 0.995 80 L CA -1.612 53.190 54.840 -0.063 0.000 0.821 80 L CB 2.711 44.738 42.059 -0.053 0.000 1.383 80 L HN -0.125 nan 8.230 nan 0.000 0.410 81 P HA 0.181 nan 4.420 nan 0.000 0.275 81 P C 0.036 177.324 177.300 -0.020 0.000 1.266 81 P CA -0.421 62.660 63.100 -0.031 0.000 0.793 81 P CB 1.037 32.725 31.700 -0.019 0.000 1.074 82 A N 0.207 123.021 122.820 -0.011 0.000 1.968 82 A HA -0.040 4.280 4.320 0.001 0.000 0.217 82 A C 0.867 178.455 177.584 0.005 0.000 1.169 82 A CA 0.999 53.033 52.037 -0.006 0.000 0.638 82 A CB -0.889 18.109 19.000 -0.003 0.000 0.812 82 A HN 0.728 nan 8.150 nan 0.000 0.446 83 D N -0.904 119.508 120.400 0.019 0.000 2.210 83 D HA 0.247 4.888 4.640 0.001 0.000 0.249 83 D C -2.313 174.017 176.300 0.050 0.000 1.062 83 D CA -1.790 52.235 54.000 0.041 0.000 0.891 83 D CB 1.160 41.999 40.800 0.064 0.000 1.186 83 D HN 0.021 nan 8.370 nan 0.000 0.432 84 P HA -0.119 nan 4.420 nan 0.000 0.218 84 P C 1.497 178.839 177.300 0.070 0.000 1.149 84 P CA 0.619 63.748 63.100 0.049 0.000 0.817 84 P CB -0.036 31.694 31.700 0.050 0.000 0.785 85 F N 1.497 121.443 119.950 -0.007 0.000 2.134 85 F HA -0.031 4.497 4.527 0.000 0.000 0.299 85 F C 2.380 178.176 175.800 -0.007 0.000 1.097 85 F CA 2.007 60.004 58.000 -0.005 0.000 1.264 85 F CB -0.930 38.069 39.000 -0.003 0.000 1.001 85 F HN -0.102 nan 8.300 nan 0.000 0.479 86 G N -0.449 108.414 108.800 0.105 0.000 2.440 86 G HA2 -0.274 3.686 3.960 0.001 0.000 0.218 86 G HA3 -0.274 3.686 3.960 0.001 0.000 0.218 86 G C 1.443 176.292 174.900 -0.085 0.000 1.154 86 G CA 0.911 46.016 45.100 0.008 0.000 0.767 86 G HN 0.457 nan 8.290 nan 0.000 0.552 87 Q N 0.252 120.012 119.800 -0.065 0.000 2.084 87 Q HA 0.008 4.349 4.340 0.001 0.000 0.202 87 Q C 3.012 178.940 176.000 -0.121 0.000 0.978 87 Q CA 1.282 57.038 55.803 -0.078 0.000 0.844 87 Q CB -0.298 28.410 28.738 -0.049 0.000 0.898 87 Q HN 0.474 nan 8.270 nan 0.000 0.426 88 A N 1.370 124.086 122.820 -0.173 0.000 1.933 88 A HA -0.188 4.133 4.320 0.001 0.000 0.218 88 A C 1.979 179.405 177.584 -0.263 0.000 1.175 88 A CA 1.219 53.129 52.037 -0.213 0.000 0.628 88 A CB -0.223 18.623 19.000 -0.257 0.000 0.814 88 A HN 0.061 nan 8.150 nan 0.000 0.444 89 K N -0.192 119.986 120.400 -0.370 0.000 2.097 89 K HA -0.064 4.256 4.320 0.001 0.000 0.206 89 K C 1.996 178.502 176.600 -0.156 0.000 1.049 89 K CA 1.273 57.385 56.287 -0.293 0.000 0.933 89 K CB -0.852 31.468 32.500 -0.301 0.000 0.717 89 K HN 0.362 nan 8.250 nan 0.000 0.442 90 V N 1.374 121.209 119.914 -0.131 0.000 2.287 90 V HA -0.251 3.869 4.120 0.001 0.000 0.248 90 V C 2.399 178.446 176.094 -0.078 0.000 1.053 90 V CA 1.763 64.007 62.300 -0.094 0.000 1.027 90 V CB -0.420 31.354 31.823 -0.083 0.000 0.646 90 V HN 0.310 nan 8.190 nan 0.000 0.447 91 R N -0.424 120.026 120.500 -0.083 0.000 2.115 91 R HA -0.137 4.204 4.340 0.001 0.000 0.226 91 R C 2.367 178.635 176.300 -0.054 0.000 1.100 91 R CA 1.279 57.343 56.100 -0.060 0.000 0.980 91 R CB -0.254 30.011 30.300 -0.058 0.000 0.875 91 R HN 0.630 nan 8.270 nan 0.000 0.445 92 E N 1.164 121.321 120.200 -0.072 0.000 2.051 92 E HA -0.196 4.155 4.350 0.001 0.000 0.192 92 E C 1.882 178.473 176.600 -0.015 0.000 0.991 92 E CA 1.063 57.437 56.400 -0.045 0.000 0.799 92 E CB 0.033 29.692 29.700 -0.067 0.000 0.748 92 E HN 0.269 nan 8.360 nan 0.000 0.449 93 L N 0.782 121.988 121.223 -0.028 0.000 2.046 93 L HA -0.186 4.154 4.340 0.001 0.000 0.208 93 L C 2.768 179.636 176.870 -0.002 0.000 1.077 93 L CA 0.786 55.621 54.840 -0.009 0.000 0.747 93 L CB -0.385 41.648 42.059 -0.044 0.000 0.896 93 L HN 0.277 nan 8.230 nan 0.000 0.432 94 L N 0.177 121.390 121.223 -0.017 0.000 2.012 94 L HA -0.291 4.049 4.340 0.001 0.000 0.210 94 L C 2.732 179.590 176.870 -0.019 0.000 1.073 94 L CA 1.767 56.603 54.840 -0.006 0.000 0.748 94 L CB -0.239 41.816 42.059 -0.007 0.000 0.891 94 L HN 0.191 nan 8.230 nan 0.000 0.431 95 K N -0.277 120.102 120.400 -0.034 0.000 2.057 95 K HA -0.226 4.094 4.320 0.001 0.000 0.207 95 K C 1.904 178.415 176.600 -0.149 0.000 1.049 95 K CA 1.843 58.085 56.287 -0.074 0.000 0.931 95 K CB -0.086 32.379 32.500 -0.059 0.000 0.714 95 K HN 0.439 nan 8.250 nan 0.000 0.440 96 E N 0.363 120.527 120.200 -0.060 0.000 2.110 96 E HA -0.187 4.163 4.350 0.001 0.000 0.193 96 E C 1.970 178.540 176.600 -0.051 0.000 0.988 96 E CA 1.499 57.900 56.400 0.001 0.000 0.804 96 E CB -0.084 29.738 29.700 0.204 0.000 0.745 96 E HN 0.360 nan 8.360 nan 0.000 0.458 97 I N 0.902 121.454 120.570 -0.030 0.000 2.252 97 I HA -0.243 3.927 4.170 0.001 0.000 0.245 97 I C 2.625 178.683 176.117 -0.099 0.000 1.102 97 I CA 1.066 62.336 61.300 -0.050 0.000 1.385 97 I CB -0.167 37.833 38.000 -0.000 0.000 1.064 97 I HN 0.136 nan 8.210 nan 0.000 0.414 98 E N 1.449 121.594 120.200 -0.093 0.000 2.031 98 E HA -0.210 4.140 4.350 0.001 0.000 0.193 98 E C 2.348 178.868 176.600 -0.134 0.000 0.994 98 E CA 1.320 57.687 56.400 -0.055 0.000 0.800 98 E CB -0.022 29.685 29.700 0.012 0.000 0.752 98 E HN 0.426 nan 8.360 nan 0.000 0.447 99 L N -0.386 120.632 121.223 -0.342 0.000 2.109 99 L HA -0.120 4.220 4.340 0.001 0.000 0.207 99 L C 1.677 178.297 176.870 -0.417 0.000 1.086 99 L CA 0.831 55.368 54.840 -0.504 0.000 0.760 99 L CB -0.117 41.407 42.059 -0.892 0.000 0.910 99 L HN 0.282 nan 8.230 nan 0.000 0.437 100 Y N -1.974 118.306 120.300 -0.033 0.000 2.444 100 Y HA 0.247 4.797 4.550 0.000 0.000 0.249 100 Y C 1.702 177.532 175.900 -0.117 0.000 1.134 100 Y CA -0.279 57.788 58.100 -0.055 0.000 1.261 100 Y CB 0.118 38.552 38.460 -0.045 0.000 1.143 100 Y HN 0.015 nan 8.280 nan 0.000 0.523 101 I N -1.651 118.876 120.570 -0.072 0.000 3.650 101 I HA 0.013 4.183 4.170 0.001 0.000 0.261 101 I C 2.271 178.330 176.117 -0.095 0.000 1.154 101 I CA 0.217 61.403 61.300 -0.189 0.000 1.418 101 I CB 0.310 38.060 38.000 -0.417 0.000 1.539 101 I HN -0.125 nan 8.210 nan 0.000 0.449 102 E N 1.788 121.948 120.200 -0.067 0.000 2.028 102 E HA -0.138 4.213 4.350 0.001 0.000 0.191 102 E C 2.288 178.891 176.600 0.005 0.000 0.988 102 E CA 1.524 57.925 56.400 0.002 0.000 0.799 102 E CB -0.046 29.654 29.700 -0.000 0.000 0.755 102 E HN 0.356 nan 8.360 nan 0.000 0.447 103 L N 0.676 121.900 121.223 0.002 0.000 2.046 103 L HA -0.137 4.203 4.340 0.001 0.000 0.208 103 L C -0.454 176.386 176.870 -0.051 0.000 1.077 103 L CA 1.269 56.102 54.840 -0.011 0.000 0.747 103 L CB -1.628 40.427 42.059 -0.006 0.000 0.896 103 L HN 0.150 nan 8.230 nan 0.000 0.432 104 P HA -0.130 nan 4.420 nan 0.000 0.216 104 P C 1.487 178.760 177.300 -0.045 0.000 1.153 104 P CA 1.705 64.797 63.100 -0.013 0.000 0.848 104 P CB -0.015 31.702 31.700 0.029 0.000 0.787 105 A N 0.417 123.211 122.820 -0.043 0.000 1.908 105 A HA -0.230 4.091 4.320 0.001 0.000 0.218 105 A C 2.468 179.810 177.584 -0.403 0.000 1.181 105 A CA 1.879 53.900 52.037 -0.026 0.000 0.627 105 A CB -1.357 17.739 19.000 0.161 0.000 0.818 105 A HN 0.057 nan 8.150 nan 0.000 0.445 106 R N -0.039 120.028 120.500 -0.721 0.000 2.127 106 R HA -0.158 4.182 4.340 0.001 0.000 0.238 106 R C 2.179 178.152 176.300 -0.545 0.000 1.134 106 R CA 2.173 57.511 56.100 -1.271 0.000 0.975 106 R CB -0.676 29.301 30.300 -0.537 0.000 0.865 106 R HN 0.665 nan 8.270 nan 0.000 0.447 107 T N -2.847 111.557 114.554 -0.250 0.000 2.977 107 T HA -0.123 4.228 4.350 0.001 0.000 0.271 107 T C 1.683 176.357 174.700 -0.044 0.000 1.105 107 T CA 1.250 63.292 62.100 -0.096 0.000 1.116 107 T CB -0.376 68.468 68.868 -0.040 0.000 0.878 107 T HN 0.349 nan 8.240 nan 0.000 0.509 108 C N 0.123 119.392 119.300 -0.051 0.000 3.038 108 C HA 0.427 4.888 4.460 0.001 0.000 0.279 108 C C 1.694 176.773 174.990 0.149 0.000 1.276 108 C CA -1.157 57.888 59.018 0.045 0.000 1.697 108 C CB -1.518 26.254 27.740 0.052 0.000 2.032 108 C HN 0.468 nan 8.230 nan 0.000 0.636 109 Y N 1.936 122.301 120.300 0.109 0.000 2.224 109 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 109 Y C 2.638 178.742 175.900 0.339 0.000 1.146 109 Y CA 1.001 59.223 58.100 0.203 0.000 1.182 109 Y CB -1.438 37.330 38.460 0.512 0.000 0.983 109 Y HN 0.338 nan 8.280 nan 0.000 0.524 110 A N 0.014 123.099 122.820 0.441 0.000 1.927 110 A HA -0.314 4.006 4.320 0.001 0.000 0.220 110 A C 2.307 180.063 177.584 0.286 0.000 1.185 110 A CA 2.334 54.585 52.037 0.358 0.000 0.639 110 A CB -0.728 18.364 19.000 0.153 0.000 0.820 110 A HN 0.557 nan 8.150 nan 0.000 0.451 111 E N -0.386 119.908 120.200 0.157 0.000 2.102 111 E HA -0.104 4.246 4.350 0.001 0.000 0.190 111 E C 2.227 178.823 176.600 -0.007 0.000 0.971 111 E CA 1.058 57.502 56.400 0.073 0.000 0.821 111 E CB -0.064 29.659 29.700 0.040 0.000 0.777 111 E HN 0.725 nan 8.360 nan 0.000 0.460 112 S N -0.459 115.158 115.700 -0.139 0.000 2.382 112 S HA -0.110 4.360 4.470 0.001 0.000 0.228 112 S C 1.440 175.778 174.600 -0.436 0.000 1.027 112 S CA 0.965 58.911 58.200 -0.423 0.000 0.991 112 S CB -0.253 62.465 63.200 -0.804 0.000 0.823 112 S HN 0.284 nan 8.310 nan 0.000 0.469 113 F N -0.780 119.175 119.950 0.009 0.000 2.711 113 F HA 0.495 5.022 4.527 0.000 0.000 0.296 113 F C 0.821 176.374 175.800 -0.411 0.000 1.096 113 F CA -1.179 56.652 58.000 -0.282 0.000 1.280 113 F CB -0.081 38.584 39.000 -0.559 0.000 1.060 113 F HN 0.140 nan 8.300 nan 0.000 0.608 114 F N 0.358 120.433 119.950 0.209 0.000 2.698 114 F HA 0.561 5.088 4.527 0.001 0.000 0.304 114 F C 1.282 177.122 175.800 0.066 0.000 1.108 114 F CA -0.218 57.858 58.000 0.127 0.000 1.263 114 F CB -0.099 38.975 39.000 0.123 0.000 1.013 114 F HN 0.053 nan 8.300 nan 0.000 0.532 118 V N 2.678 122.611 119.914 0.033 0.000 2.539 118 V HA 0.573 4.694 4.120 0.001 0.000 0.292 118 V C -0.180 175.928 176.094 0.023 0.000 1.045 118 V CA -0.420 61.898 62.300 0.030 0.000 0.945 118 V CB 1.362 33.206 31.823 0.035 0.000 0.993 118 V HN 0.901 nan 8.190 nan 0.000 0.464 119 E N 6.887 127.099 120.200 0.019 0.000 2.502 119 E HA 0.098 4.449 4.350 0.001 0.000 0.261 119 E C -1.845 174.765 176.600 0.018 0.000 0.974 119 E CA -0.642 55.768 56.400 0.016 0.000 0.936 119 E CB 0.410 30.118 29.700 0.014 0.000 0.926 119 E HN 0.545 nan 8.360 nan 0.000 0.459 120 P HA -0.211 nan 4.420 nan 0.000 0.216 120 P C 1.166 178.478 177.300 0.019 0.000 1.150 120 P CA 0.740 63.850 63.100 0.017 0.000 0.843 120 P CB 0.162 31.870 31.700 0.013 0.000 0.787 121 L N -0.807 120.426 121.223 0.017 0.000 2.046 121 L HA -0.152 4.188 4.340 0.001 0.000 0.208 121 L C 2.181 179.064 176.870 0.021 0.000 1.077 121 L CA 1.773 56.624 54.840 0.018 0.000 0.747 121 L CB -1.054 41.014 42.059 0.015 0.000 0.896 121 L HN -0.113 nan 8.230 nan 0.000 0.432 122 I N -0.816 119.766 120.570 0.021 0.000 2.226 122 I HA -0.322 3.848 4.170 0.001 0.000 0.245 122 I C 2.477 178.612 176.117 0.030 0.000 1.100 122 I CA 1.336 62.649 61.300 0.023 0.000 1.374 122 I CB -0.455 37.556 38.000 0.018 0.000 1.057 122 I HN 0.255 nan 8.210 nan 0.000 0.413 123 K N 0.552 120.970 120.400 0.032 0.000 2.026 123 K HA -0.254 4.067 4.320 0.001 0.000 0.208 123 K C 2.098 178.727 176.600 0.048 0.000 1.048 123 K CA 1.701 58.013 56.287 0.040 0.000 0.929 123 K CB -0.203 32.317 32.500 0.033 0.000 0.713 123 K HN 0.324 nan 8.250 nan 0.000 0.439 124 E N 1.171 121.394 120.200 0.039 0.000 2.058 124 E HA -0.272 4.078 4.350 0.001 0.000 0.194 124 E C 1.979 178.608 176.600 0.049 0.000 0.997 124 E CA 1.585 58.009 56.400 0.041 0.000 0.801 124 E CB 0.083 29.801 29.700 0.030 0.000 0.746 124 E HN -0.003 nan 8.360 nan 0.000 0.450 125 K N 0.490 120.915 120.400 0.043 0.000 2.057 125 K HA -0.065 4.255 4.320 0.001 0.000 0.206 125 K C 1.771 178.407 176.600 0.059 0.000 1.050 125 K CA 1.433 57.747 56.287 0.045 0.000 0.935 125 K CB -0.427 32.094 32.500 0.035 0.000 0.715 125 K HN 0.189 nan 8.250 nan 0.000 0.439 126 A N 0.921 123.779 122.820 0.064 0.000 1.902 126 A HA -0.163 4.157 4.320 0.001 0.000 0.217 126 A C 2.233 179.894 177.584 0.128 0.000 1.181 126 A CA 1.714 53.800 52.037 0.082 0.000 0.623 126 A CB -0.619 18.426 19.000 0.075 0.000 0.818 126 A HN 0.414 nan 8.150 nan 0.000 0.443 127 R N -0.295 120.284 120.500 0.132 0.000 2.080 127 R HA -0.142 4.199 4.340 0.001 0.000 0.236 127 R C 2.314 178.715 176.300 0.168 0.000 1.137 127 R CA 1.658 57.864 56.100 0.176 0.000 0.943 127 R CB -0.462 29.909 30.300 0.118 0.000 0.846 127 R HN 0.423 nan 8.270 nan 0.000 0.431 128 A N 1.104 123.991 122.820 0.111 0.000 1.877 128 A HA -0.182 4.138 4.320 0.001 0.000 0.216 128 A C 1.724 179.362 177.584 0.089 0.000 1.186 128 A CA 1.898 53.989 52.037 0.090 0.000 0.620 128 A CB -0.551 18.485 19.000 0.059 0.000 0.822 128 A HN 0.424 nan 8.150 nan 0.000 0.443 129 D N -0.069 120.382 120.400 0.085 0.000 2.117 129 D HA -0.085 4.556 4.640 0.001 0.000 0.198 129 D C 1.949 178.297 176.300 0.081 0.000 0.982 129 D CA 0.971 55.016 54.000 0.076 0.000 0.828 129 D CB -0.302 40.544 40.800 0.077 0.000 0.967 129 D HN 0.443 nan 8.370 nan 0.000 0.464 130 L N 0.183 121.465 121.223 0.099 0.000 2.093 130 L HA -0.091 4.249 4.340 0.001 0.000 0.208 130 L C 2.532 179.479 176.870 0.129 0.000 1.085 130 L CA 0.465 55.334 54.840 0.050 0.000 0.755 130 L CB -0.249 41.808 42.059 -0.004 0.000 0.904 130 L HN 0.020 nan 8.230 nan 0.000 0.435 131 L N -0.439 120.923 121.223 0.232 0.000 2.042 131 L HA -0.233 4.108 4.340 0.001 0.000 0.210 131 L C 2.836 179.805 176.870 0.166 0.000 1.076 131 L CA 1.322 56.320 54.840 0.264 0.000 0.749 131 L CB -0.666 41.525 42.059 0.220 0.000 0.893 131 L HN 0.260 nan 8.230 nan 0.000 0.432 132 A N -0.027 122.852 122.820 0.099 0.000 1.930 132 A HA -0.090 4.230 4.320 0.001 0.000 0.217 132 A C 2.388 179.988 177.584 0.028 0.000 1.175 132 A CA 1.578 53.638 52.037 0.038 0.000 0.627 132 A CB -1.163 17.830 19.000 -0.012 0.000 0.815 132 A HN 0.444 nan 8.150 nan 0.000 0.443 133 G N -1.340 107.483 108.800 0.039 0.000 2.418 133 G HA2 -0.144 3.816 3.960 0.001 0.000 0.217 133 G HA3 -0.144 3.816 3.960 0.001 0.000 0.217 133 G C 1.350 176.241 174.900 -0.015 0.000 1.158 133 G CA 1.032 46.145 45.100 0.021 0.000 0.771 133 G HN 0.410 nan 8.290 nan 0.000 0.545 134 F N 1.659 121.622 119.950 0.022 0.000 2.186 134 F HA 0.127 4.654 4.527 0.000 0.000 0.299 134 F C 2.985 178.811 175.800 0.043 0.000 1.090 134 F CA 0.873 58.931 58.000 0.097 0.000 1.307 134 F CB -0.192 38.840 39.000 0.052 0.000 1.019 134 F HN 0.232 nan 8.300 nan 0.000 0.489 135 A N -0.707 122.209 122.820 0.160 0.000 1.933 135 A HA -0.164 4.156 4.320 0.001 0.000 0.218 135 A C 2.231 179.842 177.584 0.045 0.000 1.175 135 A CA 2.206 54.268 52.037 0.043 0.000 0.628 135 A CB -1.250 17.768 19.000 0.030 0.000 0.814 135 A HN 0.325 nan 8.150 nan 0.000 0.444 136 T N 0.003 114.593 114.554 0.061 0.000 2.746 136 T HA -0.119 4.231 4.350 0.001 0.000 0.267 136 T C 1.814 176.599 174.700 0.141 0.000 1.039 136 T CA 1.512 63.653 62.100 0.068 0.000 1.142 136 T CB -0.309 68.583 68.868 0.039 0.000 0.866 136 T HN 0.321 nan 8.240 nan 0.000 0.444 137 L N 1.379 122.728 121.223 0.210 0.000 2.056 137 L HA 0.095 4.436 4.340 0.001 0.000 0.207 137 L C 2.295 179.471 176.870 0.510 0.000 1.078 137 L CA 1.819 56.880 54.840 0.368 0.000 0.749 137 L CB -0.534 41.806 42.059 0.469 0.000 0.901 137 L HN 0.072 nan 8.230 nan 0.000 0.433 138 K N -0.376 120.202 120.400 0.297 0.000 2.057 138 K HA -0.240 4.080 4.320 0.001 0.000 0.207 138 K C 2.408 179.094 176.600 0.144 0.000 1.049 138 K CA 1.658 57.982 56.287 0.062 0.000 0.931 138 K CB -0.189 32.027 32.500 -0.474 0.000 0.714 138 K HN 0.426 nan 8.250 nan 0.000 0.440 139 R N -0.034 120.526 120.500 0.100 0.000 2.090 139 R HA -0.092 4.249 4.340 0.001 0.000 0.228 139 R C 1.648 178.019 176.300 0.119 0.000 1.110 139 R CA 1.841 57.992 56.100 0.085 0.000 0.973 139 R CB -0.239 30.088 30.300 0.046 0.000 0.869 139 R HN 0.119 nan 8.270 nan 0.000 0.440 140 N N -0.009 118.776 118.700 0.142 0.000 2.409 140 N HA 0.063 4.803 4.740 0.001 0.000 0.174 140 N C 0.046 175.623 175.510 0.112 0.000 1.037 140 N CA 0.687 53.805 53.050 0.114 0.000 0.898 140 N CB 0.419 38.962 38.487 0.093 0.000 1.010 140 N HN 0.323 nan 8.380 nan 0.000 0.445 141 G N -0.079 108.833 108.800 0.187 0.000 2.432 141 G HA2 0.141 4.102 3.960 0.001 0.000 0.257 141 G HA3 0.141 4.102 3.960 0.001 0.000 0.257 141 G C 0.636 175.598 174.900 0.104 0.000 1.238 141 G CA -0.396 44.729 45.100 0.041 0.000 0.838 141 G HN 0.233 nan 8.290 nan 0.000 0.547 142 R N 0.821 121.274 120.500 -0.077 0.000 2.090 142 R HA 0.075 4.415 4.340 0.001 0.000 0.219 142 R C 0.060 176.445 176.300 0.142 0.000 1.100 142 R CA 0.025 56.152 56.100 0.046 0.000 0.991 142 R CB -0.084 30.218 30.300 0.003 0.000 0.893 142 R HN 0.511 nan 8.270 nan 0.000 0.443 143 F N -0.064 119.880 119.950 -0.010 0.000 2.807 143 F HA -0.245 4.282 4.527 0.000 0.000 0.297 143 F C 0.076 175.842 175.800 -0.057 0.000 1.024 143 F CA 0.533 58.493 58.000 -0.066 0.000 1.008 143 F CB -1.302 37.676 39.000 -0.037 0.000 1.142 143 F HN 0.138 nan 8.300 nan 0.000 0.829 144 A N 0.600 123.447 122.820 0.046 0.000 2.812 144 A HA 0.533 4.853 4.320 0.001 0.000 0.294 144 A C -1.274 176.321 177.584 0.018 0.000 1.014 144 A CA -0.206 51.858 52.037 0.044 0.000 1.024 144 A CB -0.019 19.013 19.000 0.055 0.000 1.162 144 A HN 0.185 nan 8.150 nan 0.000 0.511 145 P HA 0.103 nan 4.420 nan 0.000 0.259 145 P C -0.114 177.023 177.300 -0.271 0.000 1.233 145 P CA 0.231 63.220 63.100 -0.185 0.000 0.827 145 P CB 0.099 31.600 31.700 -0.332 0.000 1.154 146 Y N -0.405 119.828 120.300 -0.112 0.000 2.330 146 Y HA 0.006 4.556 4.550 0.000 0.000 0.341 146 Y C 2.342 177.986 175.900 -0.427 0.000 1.278 146 Y CA -0.364 57.597 58.100 -0.232 0.000 1.453 146 Y CB 0.036 38.395 38.460 -0.169 0.000 1.342 146 Y HN -0.397 nan 8.280 nan 0.000 0.590 147 V N 0.719 120.367 119.914 -0.443 0.000 2.324 147 V HA -0.341 3.779 4.120 0.001 0.000 0.250 147 V C 1.829 177.627 176.094 -0.494 0.000 1.060 147 V CA 2.506 64.320 62.300 -0.809 0.000 1.042 147 V CB -1.076 30.397 31.823 -0.584 0.000 0.650 147 V HN 0.927 nan 8.190 nan 0.000 0.450 148 A N -1.906 120.771 122.820 -0.238 0.000 2.308 148 A HA 0.597 4.917 4.320 0.001 0.000 0.217 148 A C 1.036 178.575 177.584 -0.075 0.000 1.216 148 A CA 1.017 52.968 52.037 -0.144 0.000 0.864 148 A CB 0.162 19.097 19.000 -0.109 0.000 0.902 148 A HN 0.793 nan 8.150 nan 0.000 0.499 149 G N -0.778 107.995 108.800 -0.046 0.000 2.491 149 G HA2 0.097 4.057 3.960 0.001 0.000 0.183 149 G HA3 0.097 4.057 3.960 0.001 0.000 0.183 149 G C -0.183 174.769 174.900 0.086 0.000 1.221 149 G CA 0.033 45.140 45.100 0.013 0.000 0.996 149 G HN 0.018 nan 8.290 nan 0.000 0.474 150 E N 0.466 120.717 120.200 0.085 0.000 2.481 150 E HA 0.112 4.462 4.350 0.001 0.000 0.195 150 E C 0.424 177.137 176.600 0.188 0.000 1.047 150 E CA 0.602 57.089 56.400 0.145 0.000 0.867 150 E CB 0.209 29.957 29.700 0.080 0.000 0.858 150 E HN 0.379 nan 8.360 nan 0.000 0.513 151 Q N 0.611 120.417 119.800 0.010 0.000 2.413 151 Q HA 0.335 4.675 4.340 0.001 0.000 0.276 151 Q C -0.868 174.722 176.000 -0.683 0.000 1.099 151 Q CA -1.111 54.519 55.803 -0.289 0.000 0.814 151 Q CB 2.387 31.017 28.738 -0.180 0.000 1.379 151 Q HN 0.019 nan 8.270 nan 0.000 0.436 152 L N 2.018 122.565 121.223 -1.127 0.000 2.499 152 L HA 0.146 4.486 4.340 0.001 0.000 0.273 152 L C -0.291 176.354 176.870 -0.374 0.000 1.195 152 L CA 1.170 55.471 54.840 -0.898 0.000 0.882 152 L CB 0.377 42.055 42.059 -0.635 0.000 1.133 152 L HN 0.833 nan 8.230 nan 0.000 0.483 153 T N 1.311 115.724 114.554 -0.235 0.000 2.838 153 T HA 0.387 4.737 4.350 0.001 0.000 0.292 153 T C 1.201 175.851 174.700 -0.083 0.000 1.113 153 T CA -0.747 61.272 62.100 -0.137 0.000 1.008 153 T CB 0.463 69.262 68.868 -0.116 0.000 1.259 153 T HN 0.498 nan 8.240 nan 0.000 0.520 154 L N 0.588 121.776 121.223 -0.060 0.000 2.081 154 L HA -0.092 4.249 4.340 0.001 0.000 0.212 154 L C 3.194 180.059 176.870 -0.010 0.000 1.080 154 L CA 1.872 56.695 54.840 -0.028 0.000 0.754 154 L CB -1.064 40.978 42.059 -0.027 0.000 0.893 154 L HN 0.934 nan 8.230 nan 0.000 0.433 155 A N -0.324 122.479 122.820 -0.028 0.000 2.019 155 A HA -0.219 4.101 4.320 0.001 0.000 0.219 155 A C 1.929 179.529 177.584 0.027 0.000 1.164 155 A CA 1.822 53.851 52.037 -0.012 0.000 0.644 155 A CB -0.429 18.541 19.000 -0.052 0.000 0.805 155 A HN 0.425 nan 8.150 nan 0.000 0.449 156 D N -0.132 120.273 120.400 0.007 0.000 2.224 156 D HA 0.019 4.660 4.640 0.001 0.000 0.205 156 D C 0.989 177.361 176.300 0.119 0.000 0.965 156 D CA 0.359 54.394 54.000 0.059 0.000 0.852 156 D CB -0.125 40.705 40.800 0.050 0.000 0.947 156 D HN 0.431 nan 8.370 nan 0.000 0.494 160 C N 0.983 120.299 119.300 0.026 0.000 2.446 160 C HA 0.154 4.614 4.460 0.001 0.000 0.279 160 C C 1.992 176.702 174.990 -0.466 0.000 1.366 160 C CA 0.755 59.622 59.018 -0.251 0.000 1.763 160 C CB -1.879 25.711 27.740 -0.251 0.000 1.929 160 C HN 0.423 nan 8.230 nan 0.000 0.509 161 F N 1.531 121.426 119.950 -0.092 0.000 2.695 161 F HA 0.283 4.811 4.527 0.001 0.000 0.303 161 F C 2.284 177.985 175.800 -0.165 0.000 1.091 161 F CA 0.370 58.296 58.000 -0.124 0.000 1.300 161 F CB -0.096 38.830 39.000 -0.123 0.000 1.071 161 F HN 0.175 nan 8.300 nan 0.000 0.578 162 S N -1.066 114.594 115.700 -0.067 0.000 2.566 162 S HA 0.040 4.510 4.470 0.001 0.000 0.234 162 S C 2.016 176.563 174.600 -0.088 0.000 1.075 162 S CA 0.288 58.442 58.200 -0.077 0.000 0.926 162 S CB -0.056 63.073 63.200 -0.118 0.000 0.811 162 S HN 0.065 nan 8.310 nan 0.000 0.518 163 V N 4.339 124.094 119.914 -0.266 0.000 2.548 163 V HA -0.142 3.979 4.120 0.001 0.000 0.249 163 V C 2.385 178.452 176.094 -0.044 0.000 1.055 163 V CA 1.824 63.994 62.300 -0.217 0.000 1.065 163 V CB -0.771 30.674 31.823 -0.630 0.000 0.681 163 V HN 0.587 nan 8.190 nan 0.000 0.462 164 D N 0.819 121.155 120.400 -0.105 0.000 2.092 164 D HA -0.239 4.401 4.640 0.001 0.000 0.193 164 D C 2.013 178.376 176.300 0.106 0.000 0.994 164 D CA 1.668 55.664 54.000 -0.006 0.000 0.828 164 D CB -0.663 40.113 40.800 -0.040 0.000 0.963 164 D HN 0.416 nan 8.370 nan 0.000 0.450 165 L N 0.431 121.732 121.223 0.130 0.000 2.056 165 L HA -0.047 4.293 4.340 0.001 0.000 0.207 165 L C 2.931 180.028 176.870 0.377 0.000 1.078 165 L CA 1.172 56.175 54.840 0.272 0.000 0.749 165 L CB -0.640 41.538 42.059 0.198 0.000 0.901 165 L HN 0.090 nan 8.230 nan 0.000 0.433 166 A N 0.319 123.334 122.820 0.325 0.000 1.933 166 A HA -0.253 4.068 4.320 0.001 0.000 0.218 166 A C 2.044 179.901 177.584 0.454 0.000 1.175 166 A CA 2.207 54.469 52.037 0.375 0.000 0.628 166 A CB -0.686 18.491 19.000 0.295 0.000 0.814 166 A HN 0.440 nan 8.150 nan 0.000 0.444 167 N N -0.145 118.788 118.700 0.389 0.000 2.270 167 N HA 0.005 4.745 4.740 0.001 0.000 0.181 167 N C 1.688 177.334 175.510 0.227 0.000 1.016 167 N CA 1.378 54.635 53.050 0.344 0.000 0.870 167 N CB -0.284 38.326 38.487 0.205 0.000 0.979 167 N HN 0.366 nan 8.380 nan 0.000 0.431 168 A N -0.241 122.714 122.820 0.224 0.000 1.930 168 A HA -0.054 4.266 4.320 0.001 0.000 0.217 168 A C 2.324 179.972 177.584 0.106 0.000 1.175 168 A CA 1.254 53.401 52.037 0.182 0.000 0.627 168 A CB -0.796 18.388 19.000 0.307 0.000 0.815 168 A HN 0.148 nan 8.150 nan 0.000 0.443 169 V N -0.022 119.981 119.914 0.148 0.000 2.295 169 V HA -0.202 3.918 4.120 0.001 0.000 0.246 169 V C 2.824 178.999 176.094 0.135 0.000 1.049 169 V CA 2.011 64.373 62.300 0.103 0.000 1.024 169 V CB -1.425 30.531 31.823 0.221 0.000 0.648 169 V HN 0.614 nan 8.190 nan 0.000 0.447 170 G N -0.220 108.727 108.800 0.245 0.000 2.459 170 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 170 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 170 G C 1.665 176.507 174.900 -0.096 0.000 1.183 170 G CA 1.017 46.142 45.100 0.043 0.000 0.776 170 G HN 0.489 nan 8.290 nan 0.000 0.552 171 K N 0.182 120.552 120.400 -0.051 0.000 2.103 171 K HA 0.029 4.349 4.320 0.001 0.000 0.204 171 K C 2.518 179.096 176.600 -0.038 0.000 1.052 171 K CA 1.063 57.313 56.287 -0.061 0.000 0.945 171 K CB -0.051 32.431 32.500 -0.029 0.000 0.722 171 K HN 0.206 nan 8.250 nan 0.000 0.443 172 K N 0.002 120.389 120.400 -0.021 0.000 2.211 172 K HA 0.026 4.346 4.320 0.001 0.000 0.201 172 K C 1.773 178.357 176.600 -0.028 0.000 1.052 172 K CA 0.609 56.880 56.287 -0.027 0.000 0.973 172 K CB 0.556 33.031 32.500 -0.041 0.000 0.766 172 K HN -0.082 nan 8.250 nan 0.000 0.466 173 V N 0.374 120.275 119.914 -0.021 0.000 3.151 173 V HA 0.050 4.170 4.120 0.001 0.000 0.241 173 V C 1.435 177.529 176.094 0.000 0.000 1.173 173 V CA 0.615 62.911 62.300 -0.007 0.000 1.154 173 V CB 0.253 32.079 31.823 0.005 0.000 0.898 173 V HN 0.151 nan 8.190 nan 0.000 0.473 174 L N -0.081 121.138 121.223 -0.006 0.000 2.766 174 L HA 0.382 4.722 4.340 0.001 0.000 0.242 174 L C 0.918 177.749 176.870 -0.066 0.000 1.136 174 L CA 0.121 54.952 54.840 -0.014 0.000 0.933 174 L CB -0.100 41.975 42.059 0.026 0.000 1.241 174 L HN 0.443 nan 8.230 nan 0.000 0.522 175 N N 1.496 120.148 118.700 -0.081 0.000 2.727 175 N HA -0.217 4.523 4.740 0.001 0.000 0.249 175 N C -0.821 174.592 175.510 -0.162 0.000 1.048 175 N CA 0.644 53.635 53.050 -0.098 0.000 0.714 175 N CB -1.052 37.396 38.487 -0.064 0.000 0.959 175 N HN 0.403 nan 8.380 nan 0.000 0.544 176 I N -0.649 119.756 120.570 -0.274 0.000 2.569 176 I HA 0.228 4.398 4.170 0.001 0.000 0.290 176 I C -0.484 175.295 176.117 -0.562 0.000 1.088 176 I CA -0.923 60.109 61.300 -0.445 0.000 1.047 176 I CB 1.856 39.436 38.000 -0.700 0.000 1.237 176 I HN -0.047 nan 8.210 nan 0.000 0.421 177 D N 5.619 125.774 120.400 -0.408 0.000 2.467 177 D HA 0.257 4.898 4.640 0.001 0.000 0.220 177 D C 0.578 176.681 176.300 -0.329 0.000 1.103 177 D CA -0.272 53.544 54.000 -0.306 0.000 0.886 177 D CB 0.629 41.340 40.800 -0.148 0.000 1.025 177 D HN 0.273 nan 8.370 nan 0.000 0.514 178 F N 2.057 121.860 119.950 -0.243 0.000 2.171 178 F HA -0.080 4.447 4.527 0.000 0.000 0.300 178 F C 2.179 177.816 175.800 -0.272 0.000 1.090 178 F CA 0.650 58.384 58.000 -0.444 0.000 1.293 178 F CB -0.280 38.011 39.000 -1.182 0.000 1.013 178 F HN 0.366 nan 8.300 nan 0.000 0.486 179 L N -0.656 120.565 121.223 -0.003 0.000 2.478 179 L HA 0.025 4.365 4.340 0.001 0.000 0.223 179 L C 2.526 179.427 176.870 0.052 0.000 1.140 179 L CA 0.514 55.386 54.840 0.054 0.000 0.842 179 L CB -0.814 41.264 42.059 0.031 0.000 0.953 179 L HN 0.124 nan 8.230 nan 0.000 0.452 180 A N -0.236 122.588 122.820 0.006 0.000 1.978 180 A HA -0.193 4.128 4.320 0.001 0.000 0.220 180 A C 1.472 179.067 177.584 0.019 0.000 1.170 180 A CA 1.718 53.754 52.037 -0.002 0.000 0.636 180 A CB -0.217 18.761 19.000 -0.036 0.000 0.810 180 A HN 0.330 nan 8.150 nan 0.000 0.448 181 D N -2.252 118.170 120.400 0.036 0.000 2.463 181 D HA 0.221 4.862 4.640 0.001 0.000 0.224 181 D C -0.802 175.560 176.300 0.102 0.000 1.174 181 D CA 0.004 54.027 54.000 0.038 0.000 0.829 181 D CB 0.392 41.190 40.800 -0.003 0.000 0.993 181 D HN 0.260 nan 8.370 nan 0.000 0.497 182 F N 1.863 121.790 119.950 -0.038 0.000 2.646 182 F HA 0.299 4.826 4.527 0.000 0.000 0.336 182 F C -2.009 173.742 175.800 -0.081 0.000 1.437 182 F CA -2.720 55.250 58.000 -0.050 0.000 1.142 182 F CB 1.272 40.269 39.000 -0.004 0.000 1.530 182 F HN -0.225 nan 8.300 nan 0.000 0.591 183 P HA -0.214 nan 4.420 nan 0.000 0.218 183 P C 1.033 178.307 177.300 -0.042 0.000 1.148 183 P CA 1.417 64.545 63.100 0.046 0.000 0.822 183 P CB 0.439 32.159 31.700 0.033 0.000 0.784 184 Q N 0.230 119.985 119.800 -0.075 0.000 2.096 184 Q HA -0.091 4.249 4.340 0.001 0.000 0.204 184 Q C 2.424 178.102 176.000 -0.537 0.000 0.982 184 Q CA 2.257 57.880 55.803 -0.300 0.000 0.850 184 Q CB -1.312 27.124 28.738 -0.504 0.000 0.901 184 Q HN 0.260 nan 8.270 nan 0.000 0.422 185 A N 0.579 122.909 122.820 -0.817 0.000 1.930 185 A HA -0.128 4.193 4.320 0.001 0.000 0.215 185 A C 1.979 179.506 177.584 -0.096 0.000 1.176 185 A CA 1.299 52.953 52.037 -0.638 0.000 0.632 185 A CB -0.384 17.838 19.000 -1.297 0.000 0.819 185 A HN 0.256 nan 8.150 nan 0.000 0.445 186 K N 0.064 120.393 120.400 -0.120 0.000 2.057 186 K HA -0.109 4.212 4.320 0.001 0.000 0.207 186 K C 2.090 178.688 176.600 -0.003 0.000 1.049 186 K CA 1.307 57.583 56.287 -0.019 0.000 0.931 186 K CB -0.330 32.163 32.500 -0.012 0.000 0.714 186 K HN 0.331 nan 8.250 nan 0.000 0.440 187 A N 1.365 124.163 122.820 -0.037 0.000 1.902 187 A HA -0.145 4.176 4.320 0.001 0.000 0.217 187 A C 2.045 179.608 177.584 -0.035 0.000 1.181 187 A CA 1.321 53.336 52.037 -0.037 0.000 0.623 187 A CB -0.571 18.398 19.000 -0.051 0.000 0.818 187 A HN 0.403 nan 8.150 nan 0.000 0.443 188 L N -0.998 120.207 121.223 -0.030 0.000 2.093 188 L HA -0.051 4.289 4.340 0.001 0.000 0.208 188 L C 2.174 179.099 176.870 0.092 0.000 1.085 188 L CA 1.681 56.487 54.840 -0.055 0.000 0.755 188 L CB -0.563 41.377 42.059 -0.199 0.000 0.904 188 L HN 0.309 nan 8.230 nan 0.000 0.435 189 L N -0.553 120.812 121.223 0.237 0.000 2.083 189 L HA -0.193 4.147 4.340 0.001 0.000 0.209 189 L C 2.580 179.489 176.870 0.065 0.000 1.083 189 L CA 1.740 56.707 54.840 0.211 0.000 0.752 189 L CB -0.860 41.274 42.059 0.126 0.000 0.899 189 L HN 0.466 nan 8.230 nan 0.000 0.433 190 Q N -0.012 119.807 119.800 0.033 0.000 2.124 190 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 190 Q C 1.372 177.370 176.000 -0.003 0.000 0.977 190 Q CA 0.975 56.782 55.803 0.007 0.000 0.850 190 Q CB -0.327 28.410 28.738 -0.002 0.000 0.901 190 Q HN 0.552 nan 8.270 nan 0.000 0.429 194 E N 1.324 121.531 120.200 0.011 0.000 2.479 194 E HA 0.090 4.440 4.350 0.001 0.000 0.193 194 E C 0.650 177.259 176.600 0.014 0.000 1.049 194 E CA -0.402 56.004 56.400 0.010 0.000 0.870 194 E CB 0.098 29.802 29.700 0.006 0.000 0.944 194 E HN 0.456 nan 8.360 nan 0.000 0.492 195 N N 2.792 121.510 118.700 0.029 0.000 2.412 195 N HA -0.048 4.693 4.740 0.001 0.000 0.254 195 N C -1.534 173.972 175.510 -0.007 0.000 1.232 195 N CA -0.740 52.332 53.050 0.037 0.000 0.880 195 N CB 1.295 39.832 38.487 0.084 0.000 1.076 195 N HN -0.141 nan 8.380 nan 0.000 0.458 196 P HA -0.063 nan 4.420 nan 0.000 0.225 196 P C 0.055 177.201 177.300 -0.255 0.000 1.148 196 P CA 1.263 64.242 63.100 -0.201 0.000 0.779 196 P CB 0.086 31.595 31.700 -0.318 0.000 0.780 200 R N 1.103 121.662 120.500 0.098 0.000 2.073 200 R HA 0.047 4.388 4.340 0.001 0.000 0.234 200 R C 1.856 178.223 176.300 0.111 0.000 1.134 200 R CA 1.895 58.059 56.100 0.105 0.000 0.952 200 R CB -1.013 29.367 30.300 0.134 0.000 0.850 200 R HN 0.261 nan 8.270 nan 0.000 0.433 201 I N 0.366 121.018 120.570 0.136 0.000 2.163 201 I HA -0.292 3.878 4.170 0.001 0.000 0.243 201 I C 2.108 178.288 176.117 0.105 0.000 1.085 201 I CA 1.373 62.750 61.300 0.128 0.000 1.347 201 I CB -0.222 37.888 38.000 0.184 0.000 1.044 201 I HN 0.215 nan 8.210 nan 0.000 0.408 202 L N 0.070 121.357 121.223 0.107 0.000 2.109 202 L HA -0.133 4.207 4.340 0.001 0.000 0.207 202 L C 2.775 179.681 176.870 0.060 0.000 1.086 202 L CA 1.071 55.959 54.840 0.081 0.000 0.760 202 L CB -0.670 41.434 42.059 0.074 0.000 0.910 202 L HN 0.231 nan 8.230 nan 0.000 0.437 203 A N -0.110 122.746 122.820 0.062 0.000 1.897 203 A HA -0.192 4.129 4.320 0.001 0.000 0.215 203 A C 1.873 179.490 177.584 0.054 0.000 1.181 203 A CA 1.701 53.769 52.037 0.051 0.000 0.620 203 A CB -0.396 18.633 19.000 0.049 0.000 0.821 203 A HN 0.303 nan 8.150 nan 0.000 0.443 204 D N -0.317 120.121 120.400 0.064 0.000 2.117 204 D HA -0.146 4.494 4.640 0.001 0.000 0.197 204 D C 1.886 178.223 176.300 0.062 0.000 0.987 204 D CA 1.557 55.598 54.000 0.069 0.000 0.829 204 D CB -0.233 40.621 40.800 0.091 0.000 0.961 204 D HN 0.617 nan 8.370 nan 0.000 0.460 205 K N 0.750 121.181 120.400 0.051 0.000 2.032 205 K HA -0.232 4.088 4.320 0.001 0.000 0.209 205 K C 1.993 178.620 176.600 0.045 0.000 1.048 205 K CA 1.521 57.828 56.287 0.033 0.000 0.927 205 K CB 0.027 32.532 32.500 0.008 0.000 0.712 205 K HN -0.116 nan 8.250 nan 0.000 0.441 206 E N 0.443 120.668 120.200 0.042 0.000 2.077 206 E HA -0.141 4.209 4.350 0.001 0.000 0.193 206 E C 1.674 178.305 176.600 0.052 0.000 0.989 206 E CA 1.621 58.046 56.400 0.041 0.000 0.800 206 E CB -0.304 29.416 29.700 0.033 0.000 0.746 206 E HN 0.422 nan 8.360 nan 0.000 0.452 207 A N 0.038 122.889 122.820 0.053 0.000 1.972 207 A HA -0.030 4.290 4.320 0.001 0.000 0.219 207 A C 1.586 179.213 177.584 0.072 0.000 1.169 207 A CA 1.207 53.276 52.037 0.055 0.000 0.635 207 A CB -0.297 18.732 19.000 0.049 0.000 0.810 207 A HN 0.271 nan 8.150 nan 0.000 0.446 211 A N 0.171 123.047 122.820 0.094 0.000 1.902 211 A HA 0.065 4.385 4.320 0.001 0.000 0.217 211 A C 1.130 178.743 177.584 0.048 0.000 1.181 211 A CA 0.940 53.027 52.037 0.084 0.000 0.623 211 A CB -0.823 18.269 19.000 0.154 0.000 0.818 211 A HN 0.251 nan 8.150 nan 0.000 0.443 217 R N 1.417 121.791 120.500 -0.211 0.000 2.152 217 R HA -0.039 4.301 4.340 0.001 0.000 0.232 217 R C 1.971 178.199 176.300 -0.120 0.000 1.117 217 R CA 2.048 58.066 56.100 -0.136 0.000 0.981 217 R CB 0.151 30.384 30.300 -0.110 0.000 0.870 217 R HN 0.244 nan 8.270 nan 0.000 0.451 218 S N -0.609 115.007 115.700 -0.140 0.000 2.446 218 S HA 0.095 4.565 4.470 0.001 0.000 0.225 218 S C 0.858 175.393 174.600 -0.108 0.000 1.016 218 S CA 0.542 58.675 58.200 -0.112 0.000 0.943 218 S CB 0.370 63.501 63.200 -0.114 0.000 0.786 218 S HN 0.556 nan 8.310 nan 0.000 0.508 219 G N 0.000 108.719 108.800 -0.136 0.000 5.446 219 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 219 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 219 G CA 0.000 45.028 45.100 -0.119 0.000 0.502 219 G HN 0.000 nan 8.290 nan 0.000 0.925