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 1g0i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKWDEIGKNI AKEIEKEILP YFGRKDKSYV VGTSPSGDET EIFDKISEDI DATA SEQUENCE ALKYLKSLNV NIVSEELGVI DNSSEWTVVI DPIDGSFNFI NGIPFFAFCF DATA SEQUENCE GVFKNNEPYY GLTYEFLTKS FYEAYKGKGA YLNGRKIKVK DFNPNNIVIS DATA SEQUENCE YYPSKKIDLE KLRNKVKRVR IFGAFGLEMC YVAKGTLDAV FDVRPKVRAV DATA SEQUENCE DIASSYIICK EAGALITDEN GDELKFDLNA TDRLNIIVAN SKEMLDIILD DATA SEQUENCE LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.124 176.300 -0.293 0.000 1.140 1 M CA 0.000 55.165 55.300 -0.224 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 2 K N 2.067 122.355 120.400 -0.187 0.000 2.412 2 K HA 0.032 4.351 4.320 -0.001 0.000 0.281 2 K C 0.191 176.744 176.600 -0.078 0.000 1.027 2 K CA 0.360 56.563 56.287 -0.141 0.000 0.989 2 K CB 0.615 33.078 32.500 -0.061 0.000 0.935 2 K HN 0.624 nan 8.250 nan 0.000 0.475 3 W N 2.125 123.415 121.300 -0.017 0.000 2.290 3 W HA -0.356 4.304 4.660 -0.000 0.000 0.323 3 W C 1.994 178.506 176.519 -0.012 0.000 1.260 3 W CA 1.786 59.157 57.345 0.042 0.000 1.266 3 W CB -0.310 29.200 29.460 0.084 0.000 1.149 3 W HN 0.817 nan 8.180 nan 0.000 0.482 4 D N 0.040 120.401 120.400 -0.064 0.000 2.133 4 D HA -0.265 4.374 4.640 -0.001 0.000 0.195 4 D C 1.459 177.766 176.300 0.012 0.000 0.997 4 D CA 2.300 56.213 54.000 -0.145 0.000 0.840 4 D CB -0.759 39.891 40.800 -0.250 0.000 0.947 4 D HN 0.353 nan 8.370 nan 0.000 0.452 5 E N 0.087 120.277 120.200 -0.017 0.000 2.072 5 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 5 E C 2.451 179.031 176.600 -0.033 0.000 0.985 5 E CA 1.090 57.457 56.400 -0.055 0.000 0.801 5 E CB -0.245 29.416 29.700 -0.065 0.000 0.750 5 E HN 0.464 nan 8.360 nan 0.000 0.452 6 I N 1.358 121.951 120.570 0.039 0.000 2.286 6 I HA -0.167 4.002 4.170 -0.001 0.000 0.248 6 I C 2.589 178.635 176.117 -0.117 0.000 1.115 6 I CA 1.215 62.548 61.300 0.055 0.000 1.392 6 I CB -0.613 37.522 38.000 0.226 0.000 1.065 6 I HN 0.144 nan 8.210 nan 0.000 0.418 7 G N 1.256 109.984 108.800 -0.120 0.000 2.421 7 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 7 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 7 G C 1.732 176.517 174.900 -0.193 0.000 1.171 7 G CA 0.489 45.280 45.100 -0.515 0.000 0.775 7 G HN 0.284 nan 8.290 nan 0.000 0.543 8 K N 0.527 120.860 120.400 -0.112 0.000 2.026 8 K HA -0.076 4.243 4.320 -0.001 0.000 0.208 8 K C 2.201 178.708 176.600 -0.154 0.000 1.048 8 K CA 1.010 57.200 56.287 -0.162 0.000 0.929 8 K CB -0.510 31.762 32.500 -0.380 0.000 0.713 8 K HN 0.334 nan 8.250 nan 0.000 0.439 9 N N 0.914 119.515 118.700 -0.166 0.000 2.036 9 N HA -0.194 4.545 4.740 -0.001 0.000 0.195 9 N C 2.046 177.367 175.510 -0.315 0.000 1.037 9 N CA 1.277 54.223 53.050 -0.174 0.000 0.855 9 N CB -0.189 38.233 38.487 -0.109 0.000 1.033 9 N HN 0.063 nan 8.380 nan 0.000 0.423 10 I N 1.311 121.619 120.570 -0.438 0.000 2.179 10 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 10 I C 2.425 178.261 176.117 -0.468 0.000 1.088 10 I CA 0.983 61.921 61.300 -0.604 0.000 1.357 10 I CB -0.310 37.398 38.000 -0.487 0.000 1.051 10 I HN 0.142 nan 8.210 nan 0.000 0.409 11 A N 0.644 123.270 122.820 -0.323 0.000 1.869 11 A HA -0.313 4.006 4.320 -0.001 0.000 0.218 11 A C 2.333 179.880 177.584 -0.061 0.000 1.203 11 A CA 2.196 54.094 52.037 -0.231 0.000 0.638 11 A CB -0.707 18.248 19.000 -0.075 0.000 0.831 11 A HN 0.342 nan 8.150 nan 0.000 0.450 12 K N -0.973 119.395 120.400 -0.052 0.000 2.044 12 K HA -0.245 4.074 4.320 -0.001 0.000 0.210 12 K C 2.156 178.771 176.600 0.024 0.000 1.049 12 K CA 1.831 58.142 56.287 0.040 0.000 0.927 12 K CB -0.214 32.297 32.500 0.019 0.000 0.713 12 K HN 0.617 nan 8.250 nan 0.000 0.443 13 E N 1.088 121.249 120.200 -0.065 0.000 2.049 13 E HA -0.201 4.148 4.350 -0.001 0.000 0.198 13 E C 1.904 178.478 176.600 -0.043 0.000 1.007 13 E CA 1.380 57.748 56.400 -0.053 0.000 0.809 13 E CB -0.027 29.602 29.700 -0.118 0.000 0.749 13 E HN 0.160 nan 8.360 nan 0.000 0.450 14 I N 1.208 121.722 120.570 -0.093 0.000 2.151 14 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 14 I C 2.551 178.670 176.117 0.004 0.000 1.080 14 I CA 2.145 63.401 61.300 -0.072 0.000 1.339 14 I CB -1.386 36.545 38.000 -0.115 0.000 1.039 14 I HN 0.425 nan 8.210 nan 0.000 0.409 15 E N 1.544 121.854 120.200 0.184 0.000 2.106 15 E HA -0.256 4.093 4.350 -0.001 0.000 0.192 15 E C 2.254 178.904 176.600 0.083 0.000 0.984 15 E CA 1.105 57.612 56.400 0.177 0.000 0.806 15 E CB -0.325 29.646 29.700 0.452 0.000 0.750 15 E HN 0.296 nan 8.360 nan 0.000 0.458 16 K N 0.693 121.138 120.400 0.075 0.000 2.103 16 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 16 K C 0.945 177.567 176.600 0.036 0.000 1.048 16 K CA 1.510 57.830 56.287 0.056 0.000 0.930 16 K CB 0.095 32.623 32.500 0.047 0.000 0.716 16 K HN 0.281 nan 8.250 nan 0.000 0.444 17 E N -0.207 119.995 120.200 0.004 0.000 2.651 17 E HA 0.086 4.435 4.350 -0.001 0.000 0.208 17 E C 0.824 177.382 176.600 -0.070 0.000 0.997 17 E CA 0.070 56.460 56.400 -0.018 0.000 1.020 17 E CB 0.512 30.195 29.700 -0.028 0.000 1.052 17 E HN 0.454 nan 8.360 nan 0.000 0.465 18 I N -4.651 115.887 120.570 -0.054 0.000 4.967 18 I HA 0.088 4.257 4.170 -0.001 0.000 0.361 18 I C 1.469 177.684 176.117 0.162 0.000 1.230 18 I CA -0.290 60.979 61.300 -0.052 0.000 1.420 18 I CB 0.132 38.020 38.000 -0.188 0.000 1.716 18 I HN -0.052 nan 8.210 nan 0.000 0.578 19 L N 1.809 123.086 121.223 0.089 0.000 2.046 19 L HA -0.013 4.327 4.340 -0.001 0.000 0.208 19 L C -0.143 176.872 176.870 0.242 0.000 1.077 19 L CA 2.245 57.195 54.840 0.183 0.000 0.747 19 L CB -1.540 40.576 42.059 0.095 0.000 0.896 19 L HN 0.220 nan 8.230 nan 0.000 0.432 20 P HA -0.267 nan 4.420 nan 0.000 0.217 20 P C 1.390 178.821 177.300 0.218 0.000 1.158 20 P CA 1.699 64.911 63.100 0.187 0.000 0.887 20 P CB -0.149 31.662 31.700 0.185 0.000 0.792 21 Y N -2.317 118.028 120.300 0.076 0.000 2.365 21 Y HA -0.149 4.401 4.550 -0.001 0.000 0.287 21 Y C 1.264 177.011 175.900 -0.254 0.000 1.162 21 Y CA -0.290 57.804 58.100 -0.009 0.000 1.260 21 Y CB -0.595 37.949 38.460 0.141 0.000 0.976 21 Y HN -0.105 nan 8.280 nan 0.000 0.548 22 F N 0.557 120.351 119.950 -0.259 0.000 2.604 22 F HA 0.111 4.637 4.527 -0.001 0.000 0.393 22 F C 1.334 176.785 175.800 -0.582 0.000 1.043 22 F CA 0.927 58.509 58.000 -0.697 0.000 1.227 22 F CB 0.349 39.203 39.000 -0.243 0.000 1.016 22 F HN 0.312 nan 8.300 nan 0.000 0.556 23 G N 5.227 113.190 108.800 -1.396 0.000 2.396 23 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.242 23 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.242 23 G C 0.776 175.266 174.900 -0.682 0.000 1.069 23 G CA 0.132 44.565 45.100 -1.112 0.000 0.633 23 G HN 0.677 nan 8.290 nan 0.000 0.517 24 R N 1.505 121.666 120.500 -0.565 0.000 4.330 24 R HA 0.068 4.408 4.340 -0.001 0.000 0.161 24 R C 1.834 177.899 176.300 -0.392 0.000 1.942 24 R CA 0.722 56.572 56.100 -0.416 0.000 1.438 24 R CB -0.206 29.859 30.300 -0.392 0.000 1.348 24 R HN 0.572 nan 8.270 nan 0.000 0.793 25 K N 1.768 121.955 120.400 -0.356 0.000 2.360 25 K HA -0.185 4.134 4.320 -0.001 0.000 0.201 25 K C 0.894 177.401 176.600 -0.155 0.000 1.046 25 K CA 1.689 57.819 56.287 -0.262 0.000 0.940 25 K CB 0.207 32.566 32.500 -0.235 0.000 0.748 25 K HN 0.484 nan 8.250 nan 0.000 0.465 26 D N 0.419 120.724 120.400 -0.160 0.000 2.084 26 D HA -0.200 4.439 4.640 -0.001 0.000 0.199 26 D C 1.544 177.801 176.300 -0.073 0.000 0.981 26 D CA 0.651 54.590 54.000 -0.102 0.000 0.841 26 D CB -0.346 40.388 40.800 -0.110 0.000 0.997 26 D HN 0.016 nan 8.370 nan 0.000 0.454 27 K N 0.943 121.254 120.400 -0.148 0.000 2.360 27 K HA -0.043 4.276 4.320 -0.001 0.000 0.201 27 K C 1.069 177.673 176.600 0.006 0.000 1.046 27 K CA 0.115 56.317 56.287 -0.141 0.000 0.940 27 K CB -0.039 32.242 32.500 -0.365 0.000 0.748 27 K HN 0.173 nan 8.250 nan 0.000 0.465 28 S N -0.644 115.083 115.700 0.045 0.000 2.722 28 S HA 0.525 4.995 4.470 -0.001 0.000 0.292 28 S C -0.982 173.847 174.600 0.382 0.000 1.135 28 S CA -0.740 57.620 58.200 0.268 0.000 1.003 28 S CB 0.815 64.248 63.200 0.387 0.000 1.067 28 S HN 0.229 nan 8.310 nan 0.000 0.546 29 Y N -1.338 119.061 120.300 0.165 0.000 2.620 29 Y HA 0.550 5.099 4.550 -0.001 0.000 0.331 29 Y C -1.063 174.881 175.900 0.073 0.000 1.173 29 Y CA -1.557 56.603 58.100 0.100 0.000 1.076 29 Y CB -0.000 38.496 38.460 0.061 0.000 1.336 29 Y HN 0.415 nan 8.280 nan 0.000 0.459 30 V N 2.421 122.401 119.914 0.110 0.000 2.928 30 V HA -0.000 4.119 4.120 -0.001 0.000 0.307 30 V C 0.472 176.565 176.094 -0.001 0.000 1.105 30 V CA 0.691 62.999 62.300 0.013 0.000 1.223 30 V CB 1.081 32.942 31.823 0.064 0.000 0.930 30 V HN 0.878 nan 8.190 nan 0.000 0.499 31 V N 2.227 122.096 119.914 -0.075 0.000 3.368 31 V HA 0.535 4.655 4.120 -0.001 0.000 0.255 31 V C 0.596 176.681 176.094 -0.016 0.000 1.466 31 V CA 1.020 63.287 62.300 -0.055 0.000 1.095 31 V CB 0.823 32.550 31.823 -0.159 0.000 0.899 31 V HN 1.048 nan 8.190 nan 0.000 0.440 32 G N -1.109 107.674 108.800 -0.028 0.000 2.559 32 G HA2 0.468 4.427 3.960 -0.001 0.000 0.291 32 G HA3 0.468 4.427 3.960 -0.001 0.000 0.291 32 G C -1.416 173.476 174.900 -0.013 0.000 1.424 32 G CA -0.101 44.991 45.100 -0.012 0.000 0.786 32 G HN -0.223 nan 8.290 nan 0.000 0.485 33 T N 0.434 114.985 114.554 -0.006 0.000 2.771 33 T HA 0.580 4.929 4.350 -0.001 0.000 0.281 33 T C 0.785 175.480 174.700 -0.008 0.000 0.982 33 T CA 0.169 62.266 62.100 -0.005 0.000 0.978 33 T CB 0.641 69.510 68.868 0.001 0.000 0.930 33 T HN 1.206 nan 8.240 nan 0.000 0.447 34 S N 5.941 121.634 115.700 -0.012 0.000 2.585 34 S HA 0.272 4.741 4.470 -0.001 0.000 0.273 34 S C -1.175 173.420 174.600 -0.009 0.000 1.339 34 S CA -1.003 57.190 58.200 -0.011 0.000 1.028 34 S CB 0.847 64.039 63.200 -0.012 0.000 0.906 34 S HN 0.535 nan 8.310 nan 0.000 0.528 35 P HA -0.122 nan 4.420 nan 0.000 0.218 35 P C 1.641 178.934 177.300 -0.012 0.000 1.148 35 P CA 1.579 64.674 63.100 -0.008 0.000 0.822 35 P CB -0.291 31.405 31.700 -0.008 0.000 0.784 36 S N -1.326 114.364 115.700 -0.016 0.000 2.442 36 S HA 0.044 4.514 4.470 -0.001 0.000 0.236 36 S C 1.607 176.195 174.600 -0.019 0.000 1.007 36 S CA 1.925 60.112 58.200 -0.021 0.000 0.965 36 S CB -0.816 62.369 63.200 -0.026 0.000 0.773 36 S HN 0.366 nan 8.310 nan 0.000 0.504 37 G N 0.263 109.055 108.800 -0.014 0.000 3.151 37 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.197 37 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.197 37 G C -0.305 174.591 174.900 -0.007 0.000 1.682 37 G CA -0.141 44.953 45.100 -0.010 0.000 1.205 37 G HN 0.541 nan 8.290 nan 0.000 0.510 38 D N 1.819 122.215 120.400 -0.007 0.000 2.677 38 D HA 0.235 4.874 4.640 -0.001 0.000 0.212 38 D C 0.518 176.817 176.300 -0.002 0.000 1.218 38 D CA 1.289 55.288 54.000 -0.001 0.000 0.855 38 D CB 0.352 41.151 40.800 -0.001 0.000 1.222 38 D HN 0.497 nan 8.370 nan 0.000 0.540 39 E N 0.029 120.232 120.200 0.005 0.000 2.174 39 E HA 0.214 4.563 4.350 -0.001 0.000 0.282 39 E C -0.702 175.877 176.600 -0.036 0.000 0.992 39 E CA -0.451 55.947 56.400 -0.003 0.000 0.803 39 E CB 0.903 30.614 29.700 0.018 0.000 1.090 39 E HN 0.271 nan 8.360 nan 0.000 0.396 40 T N 3.998 118.515 114.554 -0.062 0.000 2.780 40 T HA 0.175 4.524 4.350 -0.001 0.000 0.294 40 T C -0.274 174.303 174.700 -0.205 0.000 0.949 40 T CA -0.286 61.739 62.100 -0.125 0.000 1.074 40 T CB 0.604 69.410 68.868 -0.103 0.000 0.910 40 T HN 0.369 nan 8.240 nan 0.000 0.501 41 E N 1.847 121.818 120.200 -0.381 0.000 2.183 41 E HA 0.267 4.616 4.350 -0.001 0.000 0.271 41 E C 0.939 177.112 176.600 -0.711 0.000 0.919 41 E CA -0.747 55.331 56.400 -0.537 0.000 0.781 41 E CB 2.014 31.370 29.700 -0.573 0.000 1.140 41 E HN 0.443 nan 8.360 nan 0.000 0.402 42 I N 3.052 123.331 120.570 -0.484 0.000 2.210 42 I HA -0.405 3.764 4.170 -0.001 0.000 0.249 42 I C 1.618 177.635 176.117 -0.166 0.000 1.047 42 I CA 1.981 63.103 61.300 -0.295 0.000 1.323 42 I CB -0.272 37.568 38.000 -0.266 0.000 1.017 42 I HN 0.655 nan 8.210 nan 0.000 0.427 43 F N -0.848 119.128 119.950 0.043 0.000 2.186 43 F HA -0.088 4.438 4.527 -0.002 0.000 0.299 43 F C 2.140 177.895 175.800 -0.076 0.000 1.090 43 F CA 1.143 59.132 58.000 -0.019 0.000 1.307 43 F CB -1.506 37.661 39.000 0.278 0.000 1.019 43 F HN 0.042 nan 8.300 nan 0.000 0.489 44 D N 1.646 121.764 120.400 -0.470 0.000 2.088 44 D HA -0.213 4.426 4.640 -0.001 0.000 0.191 44 D C 2.187 178.399 176.300 -0.148 0.000 0.992 44 D CA 1.670 55.513 54.000 -0.262 0.000 0.831 44 D CB -0.581 40.001 40.800 -0.364 0.000 0.973 44 D HN 0.257 nan 8.370 nan 0.000 0.447 45 K N 0.856 121.147 120.400 -0.181 0.000 2.281 45 K HA -0.144 4.175 4.320 -0.001 0.000 0.203 45 K C 1.937 178.495 176.600 -0.071 0.000 1.046 45 K CA 0.578 56.804 56.287 -0.101 0.000 0.938 45 K CB -0.057 32.379 32.500 -0.107 0.000 0.737 45 K HN 0.107 nan 8.250 nan 0.000 0.458 46 I N 0.725 121.239 120.570 -0.093 0.000 2.286 46 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 46 I C 2.400 178.478 176.117 -0.065 0.000 1.104 46 I CA 0.836 62.087 61.300 -0.082 0.000 1.397 46 I CB -1.041 36.874 38.000 -0.141 0.000 1.072 46 I HN 0.159 nan 8.210 nan 0.000 0.417 47 S N 0.296 115.954 115.700 -0.069 0.000 2.345 47 S HA -0.228 4.241 4.470 -0.001 0.000 0.220 47 S C 2.003 176.598 174.600 -0.009 0.000 1.031 47 S CA 1.678 59.842 58.200 -0.059 0.000 0.996 47 S CB -0.129 63.044 63.200 -0.044 0.000 0.882 47 S HN 0.465 nan 8.310 nan 0.000 0.445 48 E N 0.396 120.614 120.200 0.030 0.000 2.058 48 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 48 E C 1.331 177.974 176.600 0.071 0.000 0.997 48 E CA 1.679 58.124 56.400 0.076 0.000 0.801 48 E CB -0.273 29.464 29.700 0.062 0.000 0.746 48 E HN 0.330 nan 8.360 nan 0.000 0.450 49 D N -0.089 120.334 120.400 0.039 0.000 2.265 49 D HA -0.115 4.524 4.640 -0.001 0.000 0.208 49 D C 1.728 178.071 176.300 0.071 0.000 0.977 49 D CA 0.810 54.838 54.000 0.046 0.000 0.871 49 D CB 0.032 40.845 40.800 0.021 0.000 0.925 49 D HN 0.320 nan 8.370 nan 0.000 0.485 50 I N -0.182 120.424 120.570 0.059 0.000 2.703 50 I HA -0.034 4.135 4.170 -0.001 0.000 0.259 50 I C 2.263 178.465 176.117 0.142 0.000 1.151 50 I CA 0.324 61.682 61.300 0.096 0.000 1.470 50 I CB 0.011 38.023 38.000 0.019 0.000 1.112 50 I HN -0.087 nan 8.210 nan 0.000 0.437 51 A N 1.480 124.353 122.820 0.089 0.000 1.834 51 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 51 A C 2.221 179.957 177.584 0.253 0.000 1.203 51 A CA 1.472 53.602 52.037 0.154 0.000 0.621 51 A CB -1.067 18.074 19.000 0.235 0.000 0.841 51 A HN 0.319 nan 8.150 nan 0.000 0.446 52 L N -0.387 120.961 121.223 0.208 0.000 2.197 52 L HA -0.272 4.067 4.340 -0.001 0.000 0.215 52 L C 2.599 179.583 176.870 0.190 0.000 1.095 52 L CA 2.146 57.100 54.840 0.190 0.000 0.764 52 L CB -0.785 41.354 42.059 0.133 0.000 0.897 52 L HN 0.591 nan 8.230 nan 0.000 0.436 53 K N -0.069 120.455 120.400 0.207 0.000 2.074 53 K HA -0.235 4.084 4.320 -0.001 0.000 0.209 53 K C 2.026 178.688 176.600 0.102 0.000 1.048 53 K CA 1.881 58.253 56.287 0.141 0.000 0.926 53 K CB -0.129 32.463 32.500 0.153 0.000 0.713 53 K HN 0.199 nan 8.250 nan 0.000 0.444 54 Y N -0.234 120.112 120.300 0.076 0.000 2.397 54 Y HA 0.113 4.662 4.550 -0.002 0.000 0.292 54 Y C 1.193 177.171 175.900 0.129 0.000 1.115 54 Y CA 0.423 58.573 58.100 0.083 0.000 1.208 54 Y CB 0.375 38.881 38.460 0.077 0.000 1.046 54 Y HN -0.068 nan 8.280 nan 0.000 0.552 55 L N 0.119 121.545 121.223 0.338 0.000 2.912 55 L HA 0.195 4.534 4.340 -0.001 0.000 0.240 55 L C 1.270 178.274 176.870 0.223 0.000 1.262 55 L CA 0.257 55.289 54.840 0.321 0.000 1.058 55 L CB 0.150 42.442 42.059 0.388 0.000 1.383 55 L HN -0.007 nan 8.230 nan 0.000 0.512 56 K N -1.366 119.130 120.400 0.160 0.000 2.502 56 K HA 0.218 4.538 4.320 -0.001 0.000 0.211 56 K C 1.607 178.256 176.600 0.081 0.000 1.259 56 K CA 0.205 56.561 56.287 0.115 0.000 0.983 56 K CB 1.105 33.660 32.500 0.093 0.000 1.054 56 K HN 0.126 nan 8.250 nan 0.000 0.572 57 S N 1.652 117.392 115.700 0.066 0.000 2.446 57 S HA 0.094 4.563 4.470 -0.001 0.000 0.225 57 S C 1.779 176.400 174.600 0.035 0.000 1.016 57 S CA 0.350 58.569 58.200 0.032 0.000 0.943 57 S CB 0.061 63.259 63.200 -0.003 0.000 0.786 57 S HN 0.157 nan 8.310 nan 0.000 0.508 58 L N 1.524 122.789 121.223 0.069 0.000 2.456 58 L HA 0.036 4.375 4.340 -0.001 0.000 0.224 58 L C 0.830 177.747 176.870 0.077 0.000 1.148 58 L CA 0.575 55.450 54.840 0.059 0.000 0.825 58 L CB -1.105 41.034 42.059 0.134 0.000 0.937 58 L HN 0.336 nan 8.230 nan 0.000 0.450 59 N N -0.212 118.544 118.700 0.093 0.000 2.708 59 N HA -0.174 4.565 4.740 -0.001 0.000 0.249 59 N C -0.091 175.500 175.510 0.136 0.000 1.097 59 N CA 0.799 53.907 53.050 0.096 0.000 0.710 59 N CB -1.026 37.502 38.487 0.069 0.000 1.032 59 N HN 0.325 nan 8.380 nan 0.000 0.551 60 V N -2.560 117.464 119.914 0.183 0.000 2.904 60 V HA 0.548 4.667 4.120 -0.001 0.000 0.305 60 V C 0.921 177.126 176.094 0.185 0.000 1.067 60 V CA -1.115 61.328 62.300 0.237 0.000 1.044 60 V CB 1.342 33.368 31.823 0.340 0.000 1.050 60 V HN 0.192 nan 8.190 nan 0.000 0.475 61 N N 1.712 120.518 118.700 0.177 0.000 2.454 61 N HA 0.441 5.180 4.740 -0.001 0.000 0.254 61 N C -0.625 174.947 175.510 0.103 0.000 1.228 61 N CA 0.206 53.326 53.050 0.117 0.000 0.900 61 N CB 0.718 39.260 38.487 0.091 0.000 1.089 61 N HN 0.926 nan 8.380 nan 0.000 0.449 62 I N 1.022 121.641 120.570 0.080 0.000 2.619 62 I HA 0.429 4.598 4.170 -0.001 0.000 0.292 62 I C -1.537 174.608 176.117 0.047 0.000 1.100 62 I CA -0.608 60.738 61.300 0.077 0.000 1.043 62 I CB 1.751 39.821 38.000 0.116 0.000 1.239 62 I HN 0.132 nan 8.210 nan 0.000 0.420 63 V N 6.551 126.482 119.914 0.029 0.000 2.462 63 V HA 0.645 4.764 4.120 -0.001 0.000 0.288 63 V C -0.599 175.505 176.094 0.017 0.000 1.020 63 V CA -0.254 62.050 62.300 0.006 0.000 0.857 63 V CB 1.230 33.031 31.823 -0.038 0.000 1.013 63 V HN 0.819 nan 8.190 nan 0.000 0.431 64 S N 1.895 117.615 115.700 0.033 0.000 2.564 64 S HA 0.525 4.994 4.470 -0.001 0.000 0.274 64 S C 0.672 175.291 174.600 0.033 0.000 1.124 64 S CA -0.308 57.921 58.200 0.048 0.000 0.869 64 S CB 2.284 65.541 63.200 0.094 0.000 1.105 64 S HN 0.678 nan 8.310 nan 0.000 0.472 65 E N 0.874 121.094 120.200 0.034 0.000 2.082 65 E HA -0.302 4.047 4.350 -0.001 0.000 0.215 65 E C 1.131 177.738 176.600 0.012 0.000 1.048 65 E CA 2.441 58.853 56.400 0.021 0.000 0.869 65 E CB -0.123 29.598 29.700 0.036 0.000 0.773 65 E HN 0.709 nan 8.360 nan 0.000 0.466 66 E N 0.385 120.595 120.200 0.017 0.000 2.004 66 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 66 E C 2.048 178.652 176.600 0.006 0.000 0.987 66 E CA 0.597 56.998 56.400 0.001 0.000 0.822 66 E CB -1.055 28.640 29.700 -0.009 0.000 0.779 66 E HN 0.258 nan 8.360 nan 0.000 0.458 67 L N -0.321 120.912 121.223 0.018 0.000 2.081 67 L HA -0.122 4.217 4.340 -0.001 0.000 0.212 67 L C 1.432 178.311 176.870 0.016 0.000 1.080 67 L CA 2.709 57.561 54.840 0.020 0.000 0.754 67 L CB -0.782 41.297 42.059 0.034 0.000 0.893 67 L HN 0.378 nan 8.230 nan 0.000 0.433 68 G N -1.950 106.860 108.800 0.016 0.000 3.146 68 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.242 68 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.242 68 G C -0.201 174.704 174.900 0.009 0.000 1.853 68 G CA -0.190 44.914 45.100 0.008 0.000 1.465 68 G HN 0.522 nan 8.290 nan 0.000 0.537 69 V N 1.029 120.950 119.914 0.013 0.000 2.775 69 V HA 0.498 4.617 4.120 -0.001 0.000 0.295 69 V C -0.901 175.206 176.094 0.022 0.000 1.226 69 V CA -0.445 61.863 62.300 0.013 0.000 0.934 69 V CB 1.628 33.450 31.823 -0.001 0.000 1.056 69 V HN 0.647 nan 8.190 nan 0.000 0.436 70 I N 4.053 124.644 120.570 0.034 0.000 2.330 70 I HA 0.397 4.566 4.170 -0.001 0.000 0.289 70 I C -0.668 175.475 176.117 0.042 0.000 1.001 70 I CA -0.311 61.013 61.300 0.040 0.000 1.193 70 I CB 1.638 39.671 38.000 0.055 0.000 1.345 70 I HN 0.536 nan 8.210 nan 0.000 0.461 71 D N 5.865 126.286 120.400 0.035 0.000 2.359 71 D HA 0.193 4.832 4.640 -0.001 0.000 0.230 71 D C 0.196 176.522 176.300 0.044 0.000 1.118 71 D CA -0.074 53.947 54.000 0.035 0.000 0.844 71 D CB 0.793 41.607 40.800 0.023 0.000 1.059 71 D HN 0.316 nan 8.370 nan 0.000 0.493 72 N N 1.195 119.929 118.700 0.058 0.000 2.204 72 N HA -0.002 4.738 4.740 -0.001 0.000 0.219 72 N C -0.344 175.204 175.510 0.065 0.000 1.151 72 N CA -0.067 53.021 53.050 0.065 0.000 0.867 72 N CB 0.249 38.786 38.487 0.084 0.000 1.043 72 N HN 0.367 nan 8.380 nan 0.000 0.516 73 S N -0.838 114.895 115.700 0.054 0.000 3.631 73 S HA -0.197 4.272 4.470 -0.001 0.000 0.366 73 S C 0.343 174.981 174.600 0.064 0.000 0.993 73 S CA 0.610 58.839 58.200 0.047 0.000 1.167 73 S CB -2.074 61.148 63.200 0.037 0.000 0.909 73 S HN 0.385 nan 8.310 nan 0.000 0.478 74 S N -0.186 115.568 115.700 0.090 0.000 2.713 74 S HA 0.451 4.920 4.470 -0.001 0.000 0.283 74 S C 1.096 175.750 174.600 0.090 0.000 1.161 74 S CA -0.635 57.646 58.200 0.135 0.000 0.999 74 S CB 1.066 64.400 63.200 0.223 0.000 1.039 74 S HN 0.441 nan 8.310 nan 0.000 0.548 75 E N 0.220 120.464 120.200 0.074 0.000 2.435 75 E HA 0.048 4.397 4.350 -0.001 0.000 0.195 75 E C -0.830 175.615 176.600 -0.258 0.000 1.029 75 E CA 0.407 56.723 56.400 -0.140 0.000 0.865 75 E CB 0.196 29.729 29.700 -0.279 0.000 0.833 75 E HN 0.542 nan 8.360 nan 0.000 0.510 76 W N 0.639 121.971 121.300 0.054 0.000 2.520 76 W HA 0.392 5.049 4.660 -0.005 0.000 0.323 76 W C -0.406 176.135 176.519 0.036 0.000 1.062 76 W CA -0.575 56.802 57.345 0.053 0.000 1.215 76 W CB 1.661 31.202 29.460 0.134 0.000 1.340 76 W HN -0.384 nan 8.180 nan 0.000 0.516 77 T N 2.429 117.122 114.554 0.231 0.000 2.965 77 T HA 0.338 4.687 4.350 -0.001 0.000 0.306 77 T C -0.797 173.919 174.700 0.027 0.000 0.991 77 T CA -0.635 61.531 62.100 0.109 0.000 1.001 77 T CB 0.902 69.795 68.868 0.041 0.000 0.984 77 T HN 0.069 nan 8.240 nan 0.000 0.446 78 V N 4.401 124.297 119.914 -0.030 0.000 2.498 78 V HA 0.444 4.563 4.120 -0.001 0.000 0.279 78 V C 0.359 176.396 176.094 -0.095 0.000 1.048 78 V CA -0.615 61.586 62.300 -0.165 0.000 0.967 78 V CB 1.129 32.879 31.823 -0.121 0.000 0.988 78 V HN 0.756 nan 8.190 nan 0.000 0.473 79 V N 4.381 124.214 119.914 -0.134 0.000 2.409 79 V HA 0.676 4.795 4.120 -0.001 0.000 0.291 79 V C -0.465 175.594 176.094 -0.058 0.000 1.020 79 V CA -0.567 61.685 62.300 -0.079 0.000 0.848 79 V CB 1.362 33.126 31.823 -0.098 0.000 0.990 79 V HN 0.648 nan 8.190 nan 0.000 0.430 80 I N 3.183 123.767 120.570 0.022 0.000 2.569 80 I HA 0.563 4.732 4.170 -0.001 0.000 0.296 80 I C -1.218 174.956 176.117 0.095 0.000 1.028 80 I CA -0.246 61.112 61.300 0.096 0.000 1.082 80 I CB 2.389 40.533 38.000 0.240 0.000 1.264 80 I HN 0.663 nan 8.210 nan 0.000 0.429 81 D N 7.094 127.562 120.400 0.113 0.000 2.420 81 D HA 0.350 4.989 4.640 -0.001 0.000 0.255 81 D C -2.027 174.454 176.300 0.302 0.000 1.185 81 D CA -1.954 52.136 54.000 0.150 0.000 0.904 81 D CB 1.920 42.781 40.800 0.100 0.000 1.102 81 D HN 0.065 nan 8.370 nan 0.000 0.534 82 P HA 0.009 nan 4.420 nan 0.000 0.215 82 P C -0.099 177.433 177.300 0.386 0.000 1.153 82 P CA 0.934 64.268 63.100 0.390 0.000 0.853 82 P CB 0.365 32.179 31.700 0.190 0.000 0.788 83 I N -1.036 119.704 120.570 0.284 0.000 2.468 83 I HA 0.207 4.376 4.170 -0.001 0.000 0.285 83 I C -0.542 175.762 176.117 0.312 0.000 1.039 83 I CA -0.790 60.699 61.300 0.314 0.000 1.074 83 I CB 1.929 40.021 38.000 0.154 0.000 1.228 83 I HN -0.303 nan 8.210 nan 0.000 0.436 84 D N 5.593 126.204 120.400 0.351 0.000 2.325 84 D HA 0.479 5.118 4.640 -0.001 0.000 0.251 84 D C 0.783 177.299 176.300 0.361 0.000 1.196 84 D CA 0.756 54.929 54.000 0.288 0.000 0.866 84 D CB 0.724 41.659 40.800 0.225 0.000 1.101 84 D HN 0.821 nan 8.370 nan 0.000 0.476 85 G N 3.080 112.075 108.800 0.326 0.000 2.414 85 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.256 85 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.256 85 G C 1.230 176.389 174.900 0.432 0.000 1.128 85 G CA 0.277 45.608 45.100 0.385 0.000 0.944 85 G HN 0.463 nan 8.290 nan 0.000 0.500 86 S N -0.522 115.425 115.700 0.411 0.000 2.404 86 S HA -0.263 4.206 4.470 -0.001 0.000 0.230 86 S C 1.973 176.843 174.600 0.450 0.000 1.046 86 S CA 2.138 60.651 58.200 0.522 0.000 1.135 86 S CB -0.481 63.050 63.200 0.552 0.000 1.056 86 S HN 1.145 nan 8.310 nan 0.000 0.426 87 F N 3.539 123.649 119.950 0.266 0.000 2.054 87 F HA -0.372 4.154 4.527 -0.002 0.000 0.294 87 F C 2.150 178.011 175.800 0.102 0.000 1.126 87 F CA 2.362 60.462 58.000 0.167 0.000 1.226 87 F CB -0.786 38.300 39.000 0.145 0.000 0.947 87 F HN 0.219 nan 8.300 nan 0.000 0.509 88 N N 0.068 118.920 118.700 0.254 0.000 2.094 88 N HA -0.278 4.461 4.740 -0.001 0.000 0.191 88 N C 1.884 177.391 175.510 -0.004 0.000 1.023 88 N CA 1.980 55.105 53.050 0.125 0.000 0.857 88 N CB -1.049 37.709 38.487 0.451 0.000 1.013 88 N HN 0.505 nan 8.380 nan 0.000 0.426 89 F N 1.923 121.787 119.950 -0.145 0.000 2.102 89 F HA -0.018 4.509 4.527 -0.001 0.000 0.298 89 F C 2.092 177.608 175.800 -0.473 0.000 1.105 89 F CA 1.038 58.756 58.000 -0.470 0.000 1.239 89 F CB -0.409 38.122 39.000 -0.782 0.000 0.991 89 F HN -0.080 nan 8.300 nan 0.000 0.474 90 I N 0.495 120.581 120.570 -0.807 0.000 3.444 90 I HA -0.110 4.059 4.170 -0.001 0.000 0.287 90 I C -0.121 175.544 176.117 -0.754 0.000 1.302 90 I CA 0.701 61.397 61.300 -1.008 0.000 1.368 90 I CB -0.655 36.853 38.000 -0.820 0.000 1.048 90 I HN 0.204 nan 8.210 nan 0.000 0.487 91 N N 0.290 118.576 118.700 -0.690 0.000 2.553 91 N HA 0.254 4.993 4.740 -0.001 0.000 0.298 91 N C 0.815 175.997 175.510 -0.547 0.000 1.596 91 N CA 0.552 53.224 53.050 -0.629 0.000 0.910 91 N CB 0.955 38.971 38.487 -0.786 0.000 1.336 91 N HN 0.214 nan 8.380 nan 0.000 0.497 92 G N 0.376 108.689 108.800 -0.812 0.000 2.230 92 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.270 92 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.270 92 G C 0.195 175.017 174.900 -0.130 0.000 0.987 92 G CA 0.349 44.962 45.100 -0.811 0.000 0.664 92 G HN 0.447 nan 8.290 nan 0.000 0.539 93 I N 2.330 122.922 120.570 0.037 0.000 2.494 93 I HA 0.189 4.358 4.170 -0.001 0.000 0.289 93 I C -1.447 174.961 176.117 0.486 0.000 1.106 93 I CA -1.792 59.676 61.300 0.280 0.000 1.369 93 I CB 0.867 39.054 38.000 0.312 0.000 1.410 93 I HN -0.104 nan 8.210 nan 0.000 0.523 94 P HA 0.098 nan 4.420 nan 0.000 0.232 94 P C -0.702 176.502 177.300 -0.160 0.000 1.738 94 P CA 0.214 63.422 63.100 0.181 0.000 0.948 94 P CB -0.538 31.128 31.700 -0.056 0.000 1.943 95 F N 2.841 123.038 119.950 0.411 0.000 2.810 95 F HA 0.426 4.952 4.527 -0.002 0.000 0.373 95 F C -0.172 175.904 175.800 0.461 0.000 1.174 95 F CA -0.828 57.335 58.000 0.270 0.000 1.141 95 F CB 0.834 39.942 39.000 0.179 0.000 1.420 95 F HN -0.031 nan 8.300 nan 0.000 0.518 96 F N 0.559 120.675 119.950 0.277 0.000 2.708 96 F HA 0.914 5.440 4.527 -0.001 0.000 0.309 96 F C -1.203 174.758 175.800 0.268 0.000 1.120 96 F CA -1.271 56.897 58.000 0.281 0.000 0.978 96 F CB 0.787 39.966 39.000 0.299 0.000 1.283 96 F HN 0.367 nan 8.300 nan 0.000 0.439 97 A N 1.894 124.889 122.820 0.292 0.000 2.593 97 A HA 0.792 5.111 4.320 -0.001 0.000 0.290 97 A C -2.377 175.403 177.584 0.327 0.000 1.126 97 A CA -0.757 51.349 52.037 0.114 0.000 0.695 97 A CB 1.534 20.507 19.000 -0.045 0.000 1.290 97 A HN 1.038 nan 8.150 nan 0.000 0.414 98 F N 1.026 120.933 119.950 -0.072 0.000 2.410 98 F HA 0.571 5.097 4.527 -0.002 0.000 0.349 98 F C -0.418 175.428 175.800 0.076 0.000 1.117 98 F CA -1.461 56.577 58.000 0.062 0.000 1.104 98 F CB 0.844 39.829 39.000 -0.024 0.000 1.122 98 F HN 0.494 nan 8.300 nan 0.000 0.483 99 C N 7.537 126.619 119.300 -0.363 0.000 2.271 99 C HA 0.401 4.860 4.460 -0.001 0.000 0.323 99 C C -0.645 174.047 174.990 -0.497 0.000 1.245 99 C CA -0.855 57.957 59.018 -0.343 0.000 1.548 99 C CB -0.732 26.943 27.740 -0.108 0.000 2.214 99 C HN 0.688 nan 8.230 nan 0.000 0.477 100 F N 3.008 122.588 119.950 -0.617 0.000 2.359 100 F HA 0.605 5.131 4.527 -0.002 0.000 0.369 100 F C 0.524 176.202 175.800 -0.203 0.000 1.084 100 F CA -0.525 57.220 58.000 -0.425 0.000 1.096 100 F CB 0.673 39.452 39.000 -0.369 0.000 1.335 100 F HN 0.669 nan 8.300 nan 0.000 0.457 101 G N 4.847 113.451 108.800 -0.326 0.000 2.335 101 G HA2 0.538 4.497 3.960 -0.001 0.000 0.314 101 G HA3 0.538 4.497 3.960 -0.001 0.000 0.314 101 G C -1.606 173.138 174.900 -0.260 0.000 1.129 101 G CA -0.538 44.449 45.100 -0.188 0.000 0.912 101 G HN 0.411 nan 8.290 nan 0.000 0.443 102 V N 3.300 123.046 119.914 -0.279 0.000 2.384 102 V HA 0.478 4.597 4.120 -0.001 0.000 0.287 102 V C -0.906 175.196 176.094 0.012 0.000 1.020 102 V CA -0.585 61.533 62.300 -0.303 0.000 0.850 102 V CB 0.954 32.377 31.823 -0.666 0.000 0.987 102 V HN 0.573 nan 8.190 nan 0.000 0.436 103 F N 3.819 123.726 119.950 -0.072 0.000 2.458 103 F HA 0.562 5.088 4.527 -0.001 0.000 0.336 103 F C 0.228 175.983 175.800 -0.075 0.000 1.114 103 F CA -0.954 57.042 58.000 -0.007 0.000 0.987 103 F CB 1.960 40.941 39.000 -0.032 0.000 1.130 103 F HN 0.307 nan 8.300 nan 0.000 0.458 104 K N 3.668 124.018 120.400 -0.083 0.000 2.281 104 K HA 0.240 4.559 4.320 -0.001 0.000 0.272 104 K C 0.046 176.491 176.600 -0.259 0.000 1.048 104 K CA -0.081 55.911 56.287 -0.492 0.000 0.898 104 K CB 0.073 32.151 32.500 -0.702 0.000 1.128 104 K HN 0.577 nan 8.250 nan 0.000 0.460 105 N N 4.297 122.840 118.700 -0.261 0.000 2.650 105 N HA -0.244 4.495 4.740 -0.001 0.000 0.272 105 N C -0.965 174.525 175.510 -0.033 0.000 1.058 105 N CA 1.066 54.034 53.050 -0.137 0.000 0.765 105 N CB -0.847 37.548 38.487 -0.153 0.000 0.902 105 N HN 0.881 nan 8.380 nan 0.000 0.551 106 N N -0.919 117.805 118.700 0.039 0.000 2.681 106 N HA -0.257 4.482 4.740 -0.001 0.000 0.250 106 N C -0.407 175.262 175.510 0.265 0.000 1.133 106 N CA 1.807 54.913 53.050 0.094 0.000 0.732 106 N CB -0.441 38.028 38.487 -0.030 0.000 1.107 106 N HN 0.823 nan 8.380 nan 0.000 0.559 107 E N -0.042 120.317 120.200 0.265 0.000 2.218 107 E HA 0.404 4.753 4.350 -0.001 0.000 0.263 107 E C -2.729 173.786 176.600 -0.141 0.000 0.879 107 E CA -2.334 54.130 56.400 0.106 0.000 0.762 107 E CB 1.406 31.113 29.700 0.011 0.000 1.166 107 E HN -0.115 nan 8.360 nan 0.000 0.415 108 P HA -0.101 nan 4.420 nan 0.000 0.261 108 P C -1.049 176.106 177.300 -0.243 0.000 1.165 108 P CA 0.698 63.346 63.100 -0.754 0.000 0.759 108 P CB 0.362 31.867 31.700 -0.324 0.000 0.772 109 Y N 3.891 124.000 120.300 -0.317 0.000 3.012 109 Y HA 0.293 4.842 4.550 -0.002 0.000 0.236 109 Y C -0.150 175.833 175.900 0.138 0.000 1.017 109 Y CA 0.204 58.304 58.100 -0.000 0.000 1.364 109 Y CB 0.514 39.047 38.460 0.121 0.000 1.491 109 Y HN 0.324 nan 8.280 nan 0.000 0.435 110 Y N 0.186 120.474 120.300 -0.020 0.000 2.581 110 Y HA 0.646 5.196 4.550 -0.000 0.000 0.345 110 Y C -0.733 175.053 175.900 -0.190 0.000 1.036 110 Y CA -0.903 57.087 58.100 -0.184 0.000 1.042 110 Y CB 2.254 40.639 38.460 -0.125 0.000 1.289 110 Y HN 0.115 nan 8.280 nan 0.000 0.471 111 G N 4.342 112.503 108.800 -1.066 0.000 2.723 111 G HA2 0.513 4.473 3.960 -0.001 0.000 0.295 111 G HA3 0.513 4.473 3.960 -0.001 0.000 0.295 111 G C -2.747 171.624 174.900 -0.881 0.000 1.464 111 G CA -0.543 44.103 45.100 -0.756 0.000 1.012 111 G HN 0.563 nan 8.290 nan 0.000 0.522 112 L N 1.762 122.707 121.223 -0.463 0.000 2.362 112 L HA 0.880 5.220 4.340 -0.001 0.000 0.275 112 L C -0.443 176.395 176.870 -0.053 0.000 0.998 112 L CA -0.430 54.314 54.840 -0.159 0.000 0.820 112 L CB 2.312 44.440 42.059 0.114 0.000 1.270 112 L HN 0.371 nan 8.230 nan 0.000 0.415 113 T N 4.999 119.587 114.554 0.056 0.000 2.949 113 T HA 0.307 4.656 4.350 -0.001 0.000 0.300 113 T C -1.510 173.318 174.700 0.214 0.000 0.988 113 T CA -0.112 62.020 62.100 0.054 0.000 0.993 113 T CB 0.478 69.311 68.868 -0.058 0.000 0.984 113 T HN 0.472 nan 8.240 nan 0.000 0.442 114 Y N 2.490 122.727 120.300 -0.105 0.000 2.334 114 Y HA 0.417 4.967 4.550 -0.001 0.000 0.336 114 Y C 0.332 175.963 175.900 -0.448 0.000 0.960 114 Y CA -0.848 57.061 58.100 -0.318 0.000 1.164 114 Y CB 0.825 39.017 38.460 -0.446 0.000 1.155 114 Y HN 0.581 nan 8.280 nan 0.000 0.478 115 E N 5.793 125.661 120.200 -0.554 0.000 1.996 115 E HA 0.089 4.438 4.350 -0.001 0.000 0.280 115 E C -0.103 175.863 176.600 -1.057 0.000 1.092 115 E CA -0.140 55.893 56.400 -0.613 0.000 0.862 115 E CB 0.357 29.919 29.700 -0.230 0.000 1.066 115 E HN 0.807 nan 8.360 nan 0.000 0.396 116 F N 2.751 122.038 119.950 -1.106 0.000 2.126 116 F HA -0.261 4.266 4.527 -0.001 0.000 0.299 116 F C 1.845 177.213 175.800 -0.719 0.000 1.096 116 F CA 0.539 57.916 58.000 -1.039 0.000 1.255 116 F CB -0.056 38.493 39.000 -0.753 0.000 0.997 116 F HN 0.534 nan 8.300 nan 0.000 0.479 117 L N -0.320 120.598 121.223 -0.508 0.000 2.275 117 L HA -0.123 4.217 4.340 -0.001 0.000 0.215 117 L C 1.613 178.320 176.870 -0.271 0.000 1.119 117 L CA 1.776 56.403 54.840 -0.356 0.000 0.790 117 L CB -1.415 40.413 42.059 -0.385 0.000 0.919 117 L HN 0.237 nan 8.230 nan 0.000 0.443 118 T N -2.274 112.096 114.554 -0.307 0.000 3.044 118 T HA 0.080 4.429 4.350 -0.001 0.000 0.260 118 T C 0.785 175.365 174.700 -0.199 0.000 1.019 118 T CA -0.327 61.646 62.100 -0.211 0.000 0.921 118 T CB 0.518 69.285 68.868 -0.168 0.000 1.053 118 T HN 0.005 nan 8.240 nan 0.000 0.533 119 K N 1.674 121.910 120.400 -0.274 0.000 3.150 119 K HA -0.135 4.184 4.320 -0.001 0.000 0.267 119 K C -0.891 175.630 176.600 -0.133 0.000 1.028 119 K CA 0.204 56.404 56.287 -0.145 0.000 0.753 119 K CB -1.647 30.842 32.500 -0.019 0.000 1.288 119 K HN 0.248 nan 8.250 nan 0.000 0.473 120 S N 0.955 116.489 115.700 -0.276 0.000 2.640 120 S HA 0.461 4.930 4.470 -0.001 0.000 0.320 120 S C -0.580 173.890 174.600 -0.216 0.000 1.097 120 S CA -0.668 57.373 58.200 -0.265 0.000 1.092 120 S CB 0.374 63.355 63.200 -0.364 0.000 0.988 120 S HN 0.237 nan 8.310 nan 0.000 0.470 121 F N 2.941 122.893 119.950 0.003 0.000 2.421 121 F HA 0.311 4.838 4.527 -0.000 0.000 0.358 121 F C -0.139 175.583 175.800 -0.130 0.000 1.115 121 F CA -0.527 57.485 58.000 0.020 0.000 1.160 121 F CB 0.312 39.281 39.000 -0.052 0.000 1.123 121 F HN 0.505 nan 8.300 nan 0.000 0.508 122 Y N 2.590 122.961 120.300 0.119 0.000 2.595 122 Y HA 0.290 4.839 4.550 -0.002 0.000 0.336 122 Y C 0.218 176.122 175.900 0.007 0.000 0.996 122 Y CA -0.928 57.190 58.100 0.029 0.000 1.260 122 Y CB 0.092 38.515 38.460 -0.062 0.000 1.108 122 Y HN 0.525 nan 8.280 nan 0.000 0.509 123 E N 1.377 121.660 120.200 0.139 0.000 2.299 123 E HA 0.963 5.312 4.350 -0.001 0.000 0.265 123 E C -1.397 175.215 176.600 0.020 0.000 0.911 123 E CA -1.673 54.721 56.400 -0.010 0.000 0.789 123 E CB 2.610 32.362 29.700 0.087 0.000 1.246 123 E HN 0.420 nan 8.360 nan 0.000 0.427 124 A N 1.713 124.431 122.820 -0.170 0.000 2.491 124 A HA 0.438 4.757 4.320 -0.001 0.000 0.293 124 A C -1.978 175.559 177.584 -0.079 0.000 1.047 124 A CA -0.711 51.313 52.037 -0.021 0.000 0.735 124 A CB 0.642 19.624 19.000 -0.030 0.000 1.281 124 A HN 0.532 nan 8.150 nan 0.000 0.398 125 Y N 1.360 121.769 120.300 0.182 0.000 2.310 125 Y HA 0.468 5.019 4.550 0.001 0.000 0.326 125 Y C 0.884 176.761 175.900 -0.039 0.000 1.151 125 Y CA -0.025 58.131 58.100 0.093 0.000 1.195 125 Y CB 1.295 39.770 38.460 0.026 0.000 1.210 125 Y HN 0.717 nan 8.280 nan 0.000 0.483 126 K N 1.823 122.240 120.400 0.027 0.000 2.453 126 K HA 0.250 4.569 4.320 -0.001 0.000 0.280 126 K C 0.920 177.522 176.600 0.004 0.000 1.045 126 K CA 1.082 57.355 56.287 -0.024 0.000 1.059 126 K CB -0.394 32.067 32.500 -0.065 0.000 0.901 126 K HN 0.864 nan 8.250 nan 0.000 0.475 127 G N 3.693 112.503 108.800 0.015 0.000 2.148 127 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.254 127 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.254 127 G C 0.692 175.623 174.900 0.052 0.000 0.981 127 G CA 1.005 46.118 45.100 0.022 0.000 0.670 127 G HN 0.783 nan 8.290 nan 0.000 0.528 128 K N -0.315 120.148 120.400 0.104 0.000 2.350 128 K HA 0.542 4.861 4.320 -0.001 0.000 0.196 128 K C 1.145 177.873 176.600 0.212 0.000 1.084 128 K CA 1.105 57.492 56.287 0.167 0.000 0.967 128 K CB 0.618 33.273 32.500 0.260 0.000 0.950 128 K HN 1.876 nan 8.250 nan 0.000 0.512 129 G N 0.403 109.296 108.800 0.156 0.000 2.674 129 G HA2 0.208 4.167 3.960 -0.001 0.000 0.686 129 G HA3 0.208 4.167 3.960 -0.001 0.000 0.686 129 G C -0.800 174.142 174.900 0.069 0.000 1.195 129 G CA -0.613 44.524 45.100 0.061 0.000 0.776 129 G HN 0.503 nan 8.290 nan 0.000 0.654 130 A N 1.215 123.991 122.820 -0.073 0.000 2.409 130 A HA 0.732 5.051 4.320 -0.001 0.000 0.267 130 A C -0.472 176.992 177.584 -0.199 0.000 1.127 130 A CA 0.123 52.135 52.037 -0.042 0.000 0.795 130 A CB 0.230 19.203 19.000 -0.045 0.000 1.061 130 A HN 1.161 nan 8.150 nan 0.000 0.502 131 Y N 0.783 121.099 120.300 0.027 0.000 2.446 131 Y HA 0.539 5.089 4.550 -0.001 0.000 0.345 131 Y C -0.149 175.738 175.900 -0.021 0.000 0.984 131 Y CA -0.534 57.574 58.100 0.014 0.000 1.058 131 Y CB 2.267 40.748 38.460 0.035 0.000 1.220 131 Y HN 0.613 nan 8.280 nan 0.000 0.455 132 L N 4.120 125.385 121.223 0.070 0.000 2.324 132 L HA 0.399 4.738 4.340 -0.001 0.000 0.274 132 L C -0.516 176.338 176.870 -0.026 0.000 1.012 132 L CA -0.225 54.555 54.840 -0.101 0.000 0.859 132 L CB 0.219 42.140 42.059 -0.231 0.000 1.224 132 L HN 0.833 nan 8.230 nan 0.000 0.429 133 N N 3.463 122.179 118.700 0.026 0.000 2.708 133 N HA -0.229 4.511 4.740 -0.001 0.000 0.251 133 N C 0.666 176.214 175.510 0.063 0.000 1.123 133 N CA 1.406 54.496 53.050 0.067 0.000 0.739 133 N CB -1.111 37.395 38.487 0.031 0.000 1.113 133 N HN 1.069 nan 8.380 nan 0.000 0.561 134 G N -1.140 107.726 108.800 0.110 0.000 2.792 134 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.201 134 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.201 134 G C 0.136 175.183 174.900 0.245 0.000 1.322 134 G CA 0.058 45.236 45.100 0.130 0.000 0.910 134 G HN 0.513 nan 8.290 nan 0.000 0.535 135 R N 1.700 122.279 120.500 0.131 0.000 2.697 135 R HA 0.414 4.754 4.340 -0.001 0.000 0.265 135 R C 0.536 176.863 176.300 0.045 0.000 1.009 135 R CA 0.612 56.762 56.100 0.082 0.000 1.099 135 R CB 0.321 30.633 30.300 0.020 0.000 0.965 135 R HN 0.434 nan 8.270 nan 0.000 0.428 136 K N 3.873 124.230 120.400 -0.071 0.000 2.174 136 K HA 0.298 4.617 4.320 -0.001 0.000 0.275 136 K C -0.390 176.080 176.600 -0.215 0.000 1.015 136 K CA -0.476 55.613 56.287 -0.329 0.000 0.933 136 K CB 0.591 32.908 32.500 -0.305 0.000 1.025 136 K HN 0.549 nan 8.250 nan 0.000 0.463 137 I N -0.271 120.151 120.570 -0.247 0.000 2.785 137 I HA 0.621 4.790 4.170 -0.001 0.000 0.302 137 I C -1.388 174.667 176.117 -0.104 0.000 1.069 137 I CA -0.973 60.256 61.300 -0.119 0.000 1.045 137 I CB 2.227 40.191 38.000 -0.060 0.000 1.236 137 I HN 0.460 nan 8.210 nan 0.000 0.429 138 K N 3.063 123.430 120.400 -0.056 0.000 2.509 138 K HA 0.574 4.893 4.320 -0.001 0.000 0.266 138 K C -0.708 175.888 176.600 -0.006 0.000 0.987 138 K CA -0.569 55.697 56.287 -0.035 0.000 0.868 138 K CB 2.466 34.947 32.500 -0.031 0.000 1.421 138 K HN 0.505 nan 8.250 nan 0.000 0.444 139 V N 1.009 120.926 119.914 0.005 0.000 3.923 139 V HA 0.265 4.384 4.120 -0.001 0.000 0.264 139 V C -0.566 175.550 176.094 0.037 0.000 0.897 139 V CA 0.215 62.532 62.300 0.027 0.000 0.882 139 V CB 0.765 32.609 31.823 0.035 0.000 1.206 139 V HN 0.798 nan 8.190 nan 0.000 0.396 140 K N 0.847 121.280 120.400 0.055 0.000 2.259 140 K HA 0.373 4.692 4.320 -0.001 0.000 0.249 140 K C -1.415 175.230 176.600 0.075 0.000 0.942 140 K CA -0.760 55.560 56.287 0.055 0.000 0.816 140 K CB 1.470 34.002 32.500 0.052 0.000 1.155 140 K HN 0.608 nan 8.250 nan 0.000 0.428 141 D N 3.942 124.381 120.400 0.065 0.000 2.363 141 D HA 0.014 4.653 4.640 -0.001 0.000 0.263 141 D C 0.252 176.626 176.300 0.122 0.000 1.258 141 D CA 0.010 54.064 54.000 0.090 0.000 0.907 141 D CB -0.195 40.643 40.800 0.064 0.000 1.107 141 D HN 0.418 nan 8.370 nan 0.000 0.495 142 F N 2.162 122.120 119.950 0.013 0.000 2.684 142 F HA -0.042 4.484 4.527 -0.002 0.000 0.334 142 F C 0.746 176.554 175.800 0.012 0.000 1.170 142 F CA 0.796 58.805 58.000 0.014 0.000 1.376 142 F CB 0.410 39.417 39.000 0.011 0.000 1.056 142 F HN 0.349 nan 8.300 nan 0.000 0.632 143 N N 3.668 121.875 118.700 -0.822 0.000 3.429 143 N HA 0.134 4.873 4.740 -0.001 0.000 0.221 143 N C -2.415 172.657 175.510 -0.730 0.000 1.195 143 N CA -1.201 51.542 53.050 -0.512 0.000 0.938 143 N CB 1.153 39.506 38.487 -0.223 0.000 1.609 143 N HN 0.140 nan 8.380 nan 0.000 0.704 144 P HA -0.048 nan 4.420 nan 0.000 0.220 144 P C -0.052 177.128 177.300 -0.199 0.000 1.148 144 P CA 0.984 63.881 63.100 -0.339 0.000 0.803 144 P CB 0.274 31.978 31.700 0.006 0.000 0.782 145 N N 0.098 118.702 118.700 -0.160 0.000 2.597 145 N HA 0.042 4.781 4.740 -0.001 0.000 0.269 145 N C 0.108 175.554 175.510 -0.107 0.000 1.204 145 N CA 0.145 53.136 53.050 -0.098 0.000 0.947 145 N CB -0.343 38.108 38.487 -0.060 0.000 1.258 145 N HN 0.114 nan 8.380 nan 0.000 0.508 146 N N 0.134 118.745 118.700 -0.148 0.000 2.939 146 N HA 0.070 4.809 4.740 -0.001 0.000 0.185 146 N C -0.889 174.542 175.510 -0.133 0.000 1.249 146 N CA -0.128 52.850 53.050 -0.119 0.000 2.154 146 N CB 0.314 38.735 38.487 -0.109 0.000 1.223 146 N HN 0.053 nan 8.380 nan 0.000 0.707 147 I N 1.089 121.569 120.570 -0.150 0.000 2.754 147 I HA 0.165 4.334 4.170 -0.001 0.000 0.285 147 I C 0.062 176.155 176.117 -0.039 0.000 1.166 147 I CA -0.241 60.994 61.300 -0.108 0.000 1.417 147 I CB 0.832 38.789 38.000 -0.071 0.000 1.382 147 I HN -0.188 nan 8.210 nan 0.000 0.588 148 V N 7.211 127.121 119.914 -0.007 0.000 2.380 148 V HA 0.365 4.484 4.120 -0.001 0.000 0.268 148 V C -0.133 175.980 176.094 0.032 0.000 1.008 148 V CA -0.373 61.932 62.300 0.008 0.000 0.823 148 V CB 1.137 32.967 31.823 0.013 0.000 1.053 148 V HN 0.616 nan 8.190 nan 0.000 0.446 149 I N 1.495 122.094 120.570 0.048 0.000 2.648 149 I HA 0.879 5.048 4.170 -0.001 0.000 0.304 149 I C -0.013 176.146 176.117 0.069 0.000 1.009 149 I CA -0.044 61.308 61.300 0.086 0.000 1.114 149 I CB 2.385 40.475 38.000 0.150 0.000 1.293 149 I HN 0.496 nan 8.210 nan 0.000 0.449 150 S N 4.624 120.330 115.700 0.010 0.000 2.638 150 S HA 0.833 5.302 4.470 -0.001 0.000 0.298 150 S C -1.091 173.390 174.600 -0.198 0.000 1.111 150 S CA -0.250 57.843 58.200 -0.178 0.000 1.027 150 S CB 1.198 64.258 63.200 -0.234 0.000 1.064 150 S HN 0.833 nan 8.310 nan 0.000 0.525 151 Y N -0.767 119.096 120.300 -0.728 0.000 2.717 151 Y HA 0.546 5.095 4.550 -0.002 0.000 0.345 151 Y C -2.511 172.815 175.900 -0.957 0.000 1.187 151 Y CA -1.454 56.059 58.100 -0.979 0.000 1.128 151 Y CB 0.419 38.076 38.460 -1.338 0.000 1.360 151 Y HN 0.522 nan 8.280 nan 0.000 0.467 152 Y N 2.108 122.237 120.300 -0.285 0.000 2.609 152 Y HA 0.578 5.127 4.550 -0.001 0.000 0.350 152 Y C -2.975 172.959 175.900 0.057 0.000 1.050 152 Y CA -2.465 55.569 58.100 -0.110 0.000 1.290 152 Y CB 1.489 39.898 38.460 -0.085 0.000 1.094 152 Y HN 0.379 nan 8.280 nan 0.000 0.583 153 P HA 0.382 nan 4.420 nan 0.000 0.283 153 P C 0.089 177.504 177.300 0.192 0.000 1.271 153 P CA -0.331 62.962 63.100 0.323 0.000 0.841 153 P CB 2.865 34.789 31.700 0.373 0.000 1.122 154 S N -0.089 115.706 115.700 0.159 0.000 2.626 154 S HA 0.225 4.694 4.470 -0.001 0.000 0.243 154 S C 1.421 176.069 174.600 0.080 0.000 1.116 154 S CA -0.300 57.958 58.200 0.098 0.000 1.089 154 S CB -0.115 63.130 63.200 0.075 0.000 1.180 154 S HN 0.419 nan 8.310 nan 0.000 0.523 155 K N 0.888 121.322 120.400 0.056 0.000 1.968 155 K HA 0.043 4.363 4.320 -0.001 0.000 0.215 155 K C 0.889 177.514 176.600 0.042 0.000 1.040 155 K CA 0.958 57.270 56.287 0.042 0.000 0.959 155 K CB -0.635 31.883 32.500 0.029 0.000 0.740 155 K HN 0.281 nan 8.250 nan 0.000 0.443 156 K N 2.136 122.556 120.400 0.034 0.000 2.652 156 K HA 0.033 4.352 4.320 -0.001 0.000 0.239 156 K C -0.933 175.684 176.600 0.028 0.000 1.235 156 K CA 0.192 56.494 56.287 0.024 0.000 1.191 156 K CB -0.596 31.912 32.500 0.015 0.000 1.348 156 K HN 0.309 nan 8.250 nan 0.000 0.239 157 I N 1.065 121.660 120.570 0.042 0.000 2.517 157 I HA 0.126 4.295 4.170 -0.001 0.000 0.280 157 I C -0.735 175.403 176.117 0.036 0.000 1.061 157 I CA -0.987 60.342 61.300 0.047 0.000 1.091 157 I CB 1.100 39.169 38.000 0.116 0.000 1.205 157 I HN 0.177 nan 8.210 nan 0.000 0.459 158 D N 4.937 125.342 120.400 0.007 0.000 2.359 158 D HA 0.115 4.754 4.640 -0.001 0.000 0.273 158 D C 1.088 177.385 176.300 -0.003 0.000 1.362 158 D CA 0.169 54.170 54.000 0.001 0.000 1.010 158 D CB 0.742 41.535 40.800 -0.012 0.000 1.090 158 D HN 0.481 nan 8.370 nan 0.000 0.521 159 L N 3.131 124.364 121.223 0.016 0.000 2.201 159 L HA -0.077 4.262 4.340 -0.001 0.000 0.212 159 L C 2.350 179.221 176.870 0.002 0.000 1.105 159 L CA 0.863 55.713 54.840 0.017 0.000 0.775 159 L CB -0.311 41.782 42.059 0.057 0.000 0.913 159 L HN 0.565 nan 8.230 nan 0.000 0.440 160 E N 0.624 120.825 120.200 0.002 0.000 2.038 160 E HA -0.301 4.048 4.350 -0.001 0.000 0.195 160 E C 2.023 178.616 176.600 -0.011 0.000 1.000 160 E CA 1.665 58.064 56.400 -0.002 0.000 0.803 160 E CB 0.049 29.749 29.700 -0.001 0.000 0.750 160 E HN 0.446 nan 8.360 nan 0.000 0.448 161 K N 0.388 120.777 120.400 -0.019 0.000 1.985 161 K HA -0.126 4.193 4.320 -0.001 0.000 0.210 161 K C 2.438 179.016 176.600 -0.038 0.000 1.047 161 K CA 1.321 57.592 56.287 -0.026 0.000 0.932 161 K CB -0.322 32.160 32.500 -0.030 0.000 0.716 161 K HN 0.096 nan 8.250 nan 0.000 0.439 162 L N 1.064 122.249 121.223 -0.063 0.000 1.941 162 L HA -0.305 4.034 4.340 -0.001 0.000 0.224 162 L C 2.480 179.305 176.870 -0.075 0.000 1.081 162 L CA 1.711 56.487 54.840 -0.106 0.000 0.784 162 L CB -0.232 41.693 42.059 -0.222 0.000 0.894 162 L HN 0.116 nan 8.230 nan 0.000 0.436 163 R N -0.702 119.766 120.500 -0.054 0.000 2.170 163 R HA -0.194 4.145 4.340 -0.001 0.000 0.242 163 R C 2.035 178.327 176.300 -0.013 0.000 1.145 163 R CA 1.392 57.483 56.100 -0.015 0.000 0.984 163 R CB -0.279 30.028 30.300 0.013 0.000 0.869 163 R HN 0.446 nan 8.270 nan 0.000 0.455 164 N N 0.219 118.910 118.700 -0.015 0.000 2.300 164 N HA -0.080 4.659 4.740 -0.001 0.000 0.179 164 N C 1.059 176.562 175.510 -0.011 0.000 1.016 164 N CA 1.004 54.047 53.050 -0.011 0.000 0.876 164 N CB 0.284 38.765 38.487 -0.009 0.000 0.979 164 N HN 0.121 nan 8.380 nan 0.000 0.432 165 K N 0.062 120.454 120.400 -0.014 0.000 2.166 165 K HA 0.125 4.444 4.320 -0.001 0.000 0.201 165 K C 0.600 177.195 176.600 -0.008 0.000 1.052 165 K CA 0.131 56.414 56.287 -0.006 0.000 0.969 165 K CB 0.175 32.674 32.500 -0.001 0.000 0.761 165 K HN -0.031 nan 8.250 nan 0.000 0.459 166 V N 2.314 122.220 119.914 -0.013 0.000 3.133 166 V HA 0.082 4.201 4.120 -0.001 0.000 0.305 166 V C 1.370 177.453 176.094 -0.018 0.000 1.084 166 V CA -0.116 62.175 62.300 -0.013 0.000 1.089 166 V CB 1.279 33.098 31.823 -0.007 0.000 1.073 166 V HN 0.142 nan 8.190 nan 0.000 0.477 167 K N 1.318 121.703 120.400 -0.025 0.000 2.374 167 K HA 0.324 4.644 4.320 -0.001 0.000 0.202 167 K C 0.063 176.651 176.600 -0.019 0.000 1.040 167 K CA -0.028 56.244 56.287 -0.025 0.000 1.085 167 K CB 0.365 32.842 32.500 -0.037 0.000 0.873 167 K HN 0.650 nan 8.250 nan 0.000 0.539 168 R N 0.576 121.068 120.500 -0.013 0.000 3.325 168 R HA 0.123 4.462 4.340 -0.001 0.000 0.296 168 R C -1.544 174.744 176.300 -0.019 0.000 1.157 168 R CA -0.272 55.817 56.100 -0.019 0.000 1.156 168 R CB 1.355 31.642 30.300 -0.022 0.000 1.293 168 R HN -0.156 nan 8.270 nan 0.000 0.405 169 V N 4.129 124.029 119.914 -0.023 0.000 2.583 169 V HA 0.460 4.579 4.120 -0.001 0.000 0.287 169 V C 0.389 176.370 176.094 -0.189 0.000 1.051 169 V CA -0.128 62.153 62.300 -0.032 0.000 1.010 169 V CB 1.339 33.175 31.823 0.022 0.000 0.988 169 V HN 0.498 nan 8.190 nan 0.000 0.478 170 R N 5.016 125.328 120.500 -0.314 0.000 2.797 170 R HA 0.434 4.773 4.340 -0.001 0.000 0.274 170 R C -1.228 174.522 176.300 -0.916 0.000 1.652 170 R CA -0.313 55.406 56.100 -0.636 0.000 1.175 170 R CB 1.444 31.398 30.300 -0.576 0.000 1.283 170 R HN 0.592 nan 8.270 nan 0.000 0.513 171 I N 2.758 122.803 120.570 -0.875 0.000 2.395 171 I HA 0.243 4.412 4.170 -0.001 0.000 0.289 171 I C 0.622 176.277 176.117 -0.771 0.000 1.023 171 I CA 0.023 60.836 61.300 -0.811 0.000 1.350 171 I CB 0.821 38.379 38.000 -0.738 0.000 1.409 171 I HN 0.524 nan 8.210 nan 0.000 0.507 172 F N 2.052 121.816 119.950 -0.311 0.000 2.831 172 F HA 0.224 4.750 4.527 -0.001 0.000 0.334 172 F C 1.597 177.352 175.800 -0.075 0.000 1.071 172 F CA -0.096 57.697 58.000 -0.344 0.000 1.172 172 F CB 0.868 39.503 39.000 -0.608 0.000 1.054 172 F HN 0.680 nan 8.300 nan 0.000 0.572 173 G N 1.923 110.894 108.800 0.285 0.000 2.273 173 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.280 173 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.280 173 G C 0.088 175.178 174.900 0.316 0.000 1.047 173 G CA 0.345 45.643 45.100 0.330 0.000 0.869 173 G HN 0.804 nan 8.290 nan 0.000 0.502 174 A N -1.190 121.820 122.820 0.316 0.000 3.455 174 A HA 0.615 4.934 4.320 -0.001 0.000 0.225 174 A C 0.609 178.336 177.584 0.239 0.000 1.052 174 A CA 0.710 52.912 52.037 0.274 0.000 1.005 174 A CB -0.334 18.849 19.000 0.305 0.000 1.318 174 A HN 1.023 nan 8.150 nan 0.000 0.639 175 F N 1.193 121.192 119.950 0.082 0.000 2.063 175 F HA -0.338 4.188 4.527 -0.002 0.000 0.296 175 F C 2.253 178.079 175.800 0.043 0.000 1.093 175 F CA 3.153 61.184 58.000 0.051 0.000 1.229 175 F CB -0.190 38.755 39.000 -0.092 0.000 0.971 175 F HN 0.480 nan 8.300 nan 0.000 0.491 176 G N 0.036 108.963 108.800 0.211 0.000 2.672 176 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.218 176 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.218 176 G C 1.540 176.420 174.900 -0.033 0.000 1.238 176 G CA 1.208 46.358 45.100 0.084 0.000 0.791 176 G HN 0.459 nan 8.290 nan 0.000 0.606 177 L N 0.519 121.740 121.223 -0.002 0.000 2.127 177 L HA -0.032 4.307 4.340 -0.001 0.000 0.211 177 L C 2.761 179.612 176.870 -0.031 0.000 1.089 177 L CA 2.142 56.942 54.840 -0.066 0.000 0.757 177 L CB -0.291 41.809 42.059 0.067 0.000 0.899 177 L HN 0.419 nan 8.230 nan 0.000 0.434 178 E N -1.124 119.071 120.200 -0.008 0.000 2.106 178 E HA -0.244 4.106 4.350 -0.001 0.000 0.192 178 E C 2.196 178.739 176.600 -0.094 0.000 0.984 178 E CA 1.447 57.847 56.400 -0.000 0.000 0.806 178 E CB -0.172 29.492 29.700 -0.060 0.000 0.750 178 E HN 0.497 nan 8.360 nan 0.000 0.458 179 M N 0.119 119.578 119.600 -0.236 0.000 2.088 179 M HA -0.281 4.198 4.480 -0.001 0.000 0.256 179 M C 2.362 178.562 176.300 -0.167 0.000 1.071 179 M CA 1.456 56.638 55.300 -0.197 0.000 1.097 179 M CB -0.389 32.116 32.600 -0.158 0.000 1.315 179 M HN 0.276 nan 8.290 nan 0.000 0.406 180 C N -1.170 117.954 119.300 -0.294 0.000 2.422 180 C HA -0.149 4.310 4.460 -0.001 0.000 0.286 180 C C 2.300 177.066 174.990 -0.373 0.000 1.412 180 C CA 0.437 59.165 59.018 -0.484 0.000 1.786 180 C CB -1.628 25.349 27.740 -1.272 0.000 1.835 180 C HN 0.500 nan 8.230 nan 0.000 0.533 181 Y N -0.990 119.202 120.300 -0.180 0.000 2.448 181 Y HA 0.064 4.613 4.550 -0.001 0.000 0.289 181 Y C 2.313 178.204 175.900 -0.015 0.000 1.114 181 Y CA 0.722 58.788 58.100 -0.057 0.000 1.235 181 Y CB 0.077 38.509 38.460 -0.047 0.000 1.045 181 Y HN 0.134 nan 8.280 nan 0.000 0.554 182 V N -0.518 119.449 119.914 0.088 0.000 3.620 182 V HA 0.252 4.372 4.120 -0.001 0.000 0.286 182 V C 1.118 177.231 176.094 0.032 0.000 1.288 182 V CA 1.047 63.383 62.300 0.060 0.000 1.178 182 V CB -0.343 31.497 31.823 0.028 0.000 0.986 182 V HN 0.320 nan 8.190 nan 0.000 0.431 183 A N 0.384 123.212 122.820 0.012 0.000 2.498 183 A HA 0.306 4.625 4.320 -0.001 0.000 0.238 183 A C 1.673 179.268 177.584 0.019 0.000 1.225 183 A CA 0.397 52.434 52.037 -0.001 0.000 0.978 183 A CB 0.190 19.170 19.000 -0.033 0.000 1.142 183 A HN 0.548 nan 8.150 nan 0.000 0.552 184 K N -1.247 119.177 120.400 0.040 0.000 2.438 184 K HA 0.399 4.718 4.320 -0.001 0.000 0.206 184 K C 0.792 177.429 176.600 0.062 0.000 1.081 184 K CA 0.720 57.036 56.287 0.049 0.000 1.053 184 K CB 0.259 32.800 32.500 0.067 0.000 0.908 184 K HN 0.893 nan 8.250 nan 0.000 0.556 185 G N 0.828 109.673 108.800 0.075 0.000 2.140 185 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.211 185 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.211 185 G C 0.451 175.415 174.900 0.106 0.000 1.013 185 G CA 0.489 45.635 45.100 0.078 0.000 0.705 185 G HN 0.332 nan 8.290 nan 0.000 0.508 186 T N -0.082 114.568 114.554 0.161 0.000 2.953 186 T HA 0.371 4.720 4.350 -0.001 0.000 0.247 186 T C 1.189 175.976 174.700 0.145 0.000 1.029 186 T CA 1.023 63.240 62.100 0.196 0.000 1.144 186 T CB 0.091 69.190 68.868 0.385 0.000 0.870 186 T HN 0.379 nan 8.240 nan 0.000 0.446 187 L N 0.957 122.268 121.223 0.146 0.000 2.322 187 L HA 0.525 4.864 4.340 -0.001 0.000 0.269 187 L C 0.257 177.182 176.870 0.093 0.000 1.012 187 L CA -0.764 54.138 54.840 0.103 0.000 0.815 187 L CB 1.300 43.419 42.059 0.100 0.000 1.295 187 L HN -0.105 nan 8.230 nan 0.000 0.438 188 D N 0.689 121.139 120.400 0.084 0.000 2.347 188 D HA 0.324 4.963 4.640 -0.001 0.000 0.213 188 D C 0.300 176.680 176.300 0.133 0.000 0.985 188 D CA 0.710 54.774 54.000 0.107 0.000 0.879 188 D CB 0.593 41.449 40.800 0.094 0.000 0.919 188 D HN 0.624 nan 8.370 nan 0.000 0.526 189 A N -1.100 121.793 122.820 0.121 0.000 2.452 189 A HA 0.565 4.884 4.320 -0.001 0.000 0.294 189 A C -1.943 175.714 177.584 0.121 0.000 1.010 189 A CA -0.530 51.594 52.037 0.144 0.000 0.613 189 A CB 1.077 20.201 19.000 0.208 0.000 1.363 189 A HN 0.200 nan 8.150 nan 0.000 0.463 190 V N 0.966 120.968 119.914 0.147 0.000 2.812 190 V HA 0.583 4.702 4.120 -0.001 0.000 0.280 190 V C -1.939 174.330 176.094 0.291 0.000 1.324 190 V CA -0.323 62.028 62.300 0.086 0.000 0.933 190 V CB 0.905 32.639 31.823 -0.147 0.000 1.091 190 V HN 1.866 nan 8.190 nan 0.000 0.455 191 F N 3.402 123.585 119.950 0.389 0.000 2.538 191 F HA 0.969 5.495 4.527 -0.002 0.000 0.325 191 F C -0.589 175.564 175.800 0.590 0.000 1.066 191 F CA -0.843 57.437 58.000 0.467 0.000 0.946 191 F CB 1.939 41.097 39.000 0.264 0.000 1.199 191 F HN 0.448 nan 8.300 nan 0.000 0.473 192 D N 2.361 123.077 120.400 0.526 0.000 2.375 192 D HA 0.284 4.923 4.640 -0.001 0.000 0.259 192 D C -0.096 176.296 176.300 0.154 0.000 1.235 192 D CA -0.546 53.568 54.000 0.190 0.000 0.924 192 D CB 1.484 42.003 40.800 -0.468 0.000 1.143 192 D HN 0.563 nan 8.370 nan 0.000 0.529 193 V N 1.881 121.973 119.914 0.296 0.000 3.342 193 V HA 0.329 4.448 4.120 -0.001 0.000 0.322 193 V C 0.529 176.691 176.094 0.113 0.000 1.370 193 V CA -0.406 62.005 62.300 0.184 0.000 1.170 193 V CB -1.113 30.834 31.823 0.208 0.000 1.101 193 V HN 0.405 nan 8.190 nan 0.000 0.442 194 R N 1.170 121.720 120.500 0.084 0.000 2.755 194 R HA 0.488 4.827 4.340 -0.001 0.000 0.268 194 R C -2.619 173.655 176.300 -0.044 0.000 1.295 194 R CA -1.826 54.292 56.100 0.031 0.000 1.379 194 R CB -0.245 30.083 30.300 0.047 0.000 1.170 194 R HN 0.165 nan 8.270 nan 0.000 0.584 195 P HA -0.119 nan 4.420 nan 0.000 0.212 195 P C -0.531 176.708 177.300 -0.102 0.000 1.069 195 P CA 0.481 63.536 63.100 -0.074 0.000 1.331 195 P CB 0.378 32.052 31.700 -0.043 0.000 1.513 196 K N 1.346 121.648 120.400 -0.163 0.000 2.443 196 K HA 0.081 4.400 4.320 -0.001 0.000 0.200 196 K C 0.562 177.037 176.600 -0.208 0.000 1.278 196 K CA -0.036 56.151 56.287 -0.166 0.000 0.925 196 K CB 0.280 32.677 32.500 -0.172 0.000 1.225 196 K HN 0.173 nan 8.250 nan 0.000 0.514 197 V N 2.370 122.095 119.914 -0.316 0.000 2.788 197 V HA 0.102 4.221 4.120 -0.001 0.000 0.307 197 V C -0.520 175.430 176.094 -0.241 0.000 1.069 197 V CA 0.370 62.458 62.300 -0.354 0.000 1.173 197 V CB 0.507 31.954 31.823 -0.626 0.000 0.925 197 V HN 0.267 nan 8.190 nan 0.000 0.492 198 R N 4.104 124.484 120.500 -0.200 0.000 2.905 198 R HA 0.745 5.084 4.340 -0.001 0.000 0.260 198 R C 1.160 177.333 176.300 -0.211 0.000 1.086 198 R CA -0.279 55.720 56.100 -0.170 0.000 0.978 198 R CB 1.076 31.306 30.300 -0.117 0.000 1.215 198 R HN 0.701 nan 8.270 nan 0.000 0.480 199 A N 0.653 123.343 122.820 -0.217 0.000 1.903 199 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 199 A C 1.961 179.405 177.584 -0.234 0.000 1.191 199 A CA 2.571 54.428 52.037 -0.300 0.000 0.638 199 A CB -1.191 17.709 19.000 -0.166 0.000 0.823 199 A HN 0.549 nan 8.150 nan 0.000 0.451 200 V N -1.994 117.838 119.914 -0.137 0.000 2.759 200 V HA -0.202 3.917 4.120 -0.001 0.000 0.256 200 V C 1.581 177.640 176.094 -0.058 0.000 1.080 200 V CA 2.252 64.504 62.300 -0.080 0.000 1.101 200 V CB -0.886 30.913 31.823 -0.040 0.000 0.698 200 V HN 0.532 nan 8.190 nan 0.000 0.477 201 D N 1.412 121.769 120.400 -0.071 0.000 2.137 201 D HA -0.026 4.614 4.640 -0.001 0.000 0.202 201 D C 2.097 178.397 176.300 -0.000 0.000 0.970 201 D CA 2.017 56.007 54.000 -0.016 0.000 0.837 201 D CB 0.128 40.916 40.800 -0.019 0.000 0.981 201 D HN 0.693 nan 8.370 nan 0.000 0.475 202 I N 0.152 120.677 120.570 -0.075 0.000 2.364 202 I HA 0.098 4.267 4.170 -0.001 0.000 0.241 202 I C 2.525 178.620 176.117 -0.036 0.000 1.082 202 I CA 0.574 61.851 61.300 -0.040 0.000 1.401 202 I CB -0.827 37.086 38.000 -0.146 0.000 1.126 202 I HN -0.148 nan 8.210 nan 0.000 0.429 203 A N 2.427 125.164 122.820 -0.138 0.000 2.033 203 A HA -0.460 3.859 4.320 -0.001 0.000 0.282 203 A C 2.494 180.216 177.584 0.230 0.000 2.983 203 A CA 4.292 56.387 52.037 0.096 0.000 0.987 203 A CB -2.072 16.972 19.000 0.072 0.000 0.716 203 A HN 0.795 nan 8.150 nan 0.000 0.495 204 S N -1.741 114.013 115.700 0.090 0.000 2.440 204 S HA -0.128 4.341 4.470 -0.001 0.000 0.240 204 S C 1.713 176.301 174.600 -0.020 0.000 1.014 204 S CA 2.130 60.325 58.200 -0.009 0.000 0.980 204 S CB -0.549 62.592 63.200 -0.099 0.000 0.775 204 S HN 0.660 nan 8.310 nan 0.000 0.499 205 S N -0.344 115.370 115.700 0.023 0.000 2.492 205 S HA 0.208 4.677 4.470 -0.001 0.000 0.218 205 S C 1.185 175.817 174.600 0.055 0.000 1.016 205 S CA 0.070 58.265 58.200 -0.009 0.000 0.916 205 S CB -0.462 62.709 63.200 -0.048 0.000 0.791 205 S HN 0.666 nan 8.310 nan 0.000 0.513 206 Y N 2.806 123.122 120.300 0.026 0.000 2.193 206 Y HA -0.229 4.319 4.550 -0.002 0.000 0.285 206 Y C 1.449 177.399 175.900 0.083 0.000 1.166 206 Y CA 1.338 59.500 58.100 0.103 0.000 1.181 206 Y CB -0.427 38.174 38.460 0.235 0.000 0.976 206 Y HN 0.165 nan 8.280 nan 0.000 0.520 207 I N -0.088 120.524 120.570 0.069 0.000 2.070 207 I HA -0.308 3.861 4.170 -0.001 0.000 0.224 207 I C 2.239 178.284 176.117 -0.121 0.000 1.049 207 I CA 1.682 62.930 61.300 -0.086 0.000 1.334 207 I CB -0.812 37.126 38.000 -0.104 0.000 1.095 207 I HN 0.095 nan 8.210 nan 0.000 0.391 208 I N 0.212 120.723 120.570 -0.098 0.000 2.237 208 I HA -0.510 3.659 4.170 -0.001 0.000 0.245 208 I C 2.687 178.763 176.117 -0.067 0.000 1.013 208 I CA 1.789 63.046 61.300 -0.072 0.000 1.298 208 I CB -0.644 37.322 38.000 -0.057 0.000 0.995 208 I HN 0.529 nan 8.210 nan 0.000 0.422 209 C N 0.128 119.380 119.300 -0.081 0.000 2.413 209 C HA -0.184 4.275 4.460 -0.001 0.000 0.277 209 C C 2.875 177.805 174.990 -0.101 0.000 1.228 209 C CA 0.879 59.849 59.018 -0.080 0.000 1.731 209 C CB -0.914 26.785 27.740 -0.069 0.000 2.042 209 C HN 0.406 nan 8.230 nan 0.000 0.468 210 K N 0.645 120.943 120.400 -0.170 0.000 1.987 210 K HA -0.153 4.167 4.320 -0.001 0.000 0.216 210 K C 1.807 178.346 176.600 -0.102 0.000 1.051 210 K CA 1.594 57.777 56.287 -0.172 0.000 0.942 210 K CB -0.765 31.576 32.500 -0.265 0.000 0.722 210 K HN 0.586 nan 8.250 nan 0.000 0.444 211 E N 0.293 120.440 120.200 -0.088 0.000 2.209 211 E HA -0.162 4.187 4.350 -0.001 0.000 0.196 211 E C 1.748 178.316 176.600 -0.054 0.000 0.993 211 E CA 0.951 57.318 56.400 -0.055 0.000 0.819 211 E CB -0.166 29.515 29.700 -0.032 0.000 0.745 211 E HN 0.319 nan 8.360 nan 0.000 0.477 212 A N 0.292 123.078 122.820 -0.057 0.000 2.167 212 A HA 0.229 4.549 4.320 -0.001 0.000 0.214 212 A C 1.760 179.321 177.584 -0.039 0.000 1.151 212 A CA 1.116 53.122 52.037 -0.052 0.000 0.735 212 A CB -0.145 18.831 19.000 -0.041 0.000 0.802 212 A HN 0.317 nan 8.150 nan 0.000 0.467 213 G N -2.330 106.445 108.800 -0.042 0.000 2.134 213 G HA2 0.156 4.115 3.960 -0.001 0.000 0.209 213 G HA3 0.156 4.115 3.960 -0.001 0.000 0.209 213 G C 0.404 175.291 174.900 -0.022 0.000 0.993 213 G CA 0.267 45.349 45.100 -0.031 0.000 0.669 213 G HN 1.441 nan 8.290 nan 0.000 0.519 214 A N -0.250 122.554 122.820 -0.027 0.000 2.296 214 A HA 0.777 5.097 4.320 -0.001 0.000 0.264 214 A C 0.748 178.326 177.584 -0.010 0.000 1.097 214 A CA 0.126 52.159 52.037 -0.008 0.000 0.811 214 A CB 0.280 19.278 19.000 -0.003 0.000 1.072 214 A HN 1.124 nan 8.150 nan 0.000 0.495 215 L N 1.325 122.556 121.223 0.013 0.000 2.435 215 L HA 0.376 4.715 4.340 -0.001 0.000 0.253 215 L C -0.766 176.137 176.870 0.054 0.000 1.087 215 L CA -0.290 54.561 54.840 0.019 0.000 0.950 215 L CB -0.497 41.570 42.059 0.014 0.000 1.304 215 L HN 0.492 nan 8.230 nan 0.000 0.453 216 I N 1.986 122.596 120.570 0.067 0.000 2.872 216 I HA 0.166 4.335 4.170 -0.001 0.000 0.291 216 I C 1.014 177.229 176.117 0.163 0.000 1.216 216 I CA 1.007 62.398 61.300 0.151 0.000 1.424 216 I CB 0.752 38.884 38.000 0.220 0.000 1.351 216 I HN 0.735 nan 8.210 nan 0.000 0.592 217 T N 0.865 115.528 114.554 0.182 0.000 2.718 217 T HA 0.394 4.743 4.350 -0.001 0.000 0.306 217 T C -1.148 173.639 174.700 0.145 0.000 1.485 217 T CA -1.012 61.175 62.100 0.145 0.000 0.997 217 T CB 1.784 70.708 68.868 0.092 0.000 1.504 217 T HN 0.674 nan 8.240 nan 0.000 0.497 218 D N -0.038 120.426 120.400 0.108 0.000 2.567 218 D HA 0.384 5.023 4.640 -0.001 0.000 0.275 218 D C 1.222 177.558 176.300 0.059 0.000 1.195 218 D CA -0.462 53.591 54.000 0.088 0.000 1.087 218 D CB 0.049 40.894 40.800 0.075 0.000 1.165 218 D HN 0.787 nan 8.370 nan 0.000 0.609 219 E N -0.008 120.218 120.200 0.044 0.000 2.072 219 E HA -0.263 4.087 4.350 -0.001 0.000 0.218 219 E C 0.937 177.541 176.600 0.006 0.000 1.051 219 E CA 1.853 58.267 56.400 0.023 0.000 0.880 219 E CB -0.568 29.142 29.700 0.017 0.000 0.783 219 E HN 0.554 nan 8.360 nan 0.000 0.473 220 N N 0.491 119.196 118.700 0.009 0.000 2.389 220 N HA 0.094 4.834 4.740 -0.001 0.000 0.237 220 N C 0.875 176.387 175.510 0.004 0.000 1.148 220 N CA 0.502 53.552 53.050 -0.000 0.000 0.854 220 N CB 1.117 39.604 38.487 0.001 0.000 1.115 220 N HN 0.370 nan 8.380 nan 0.000 0.492 221 G N 1.527 110.334 108.800 0.011 0.000 2.322 221 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.264 221 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.264 221 G C -0.227 174.692 174.900 0.032 0.000 0.992 221 G CA 0.339 45.450 45.100 0.019 0.000 0.624 221 G HN 0.480 nan 8.290 nan 0.000 0.543 222 D N 2.665 123.083 120.400 0.031 0.000 2.368 222 D HA 0.283 4.922 4.640 -0.001 0.000 0.268 222 D C 0.990 177.325 176.300 0.059 0.000 1.298 222 D CA 0.324 54.345 54.000 0.036 0.000 0.938 222 D CB 0.166 40.981 40.800 0.026 0.000 1.101 222 D HN 0.548 nan 8.370 nan 0.000 0.509 223 E N 0.568 120.810 120.200 0.070 0.000 3.571 223 E HA -0.238 4.111 4.350 -0.001 0.000 0.340 223 E C 0.163 176.851 176.600 0.147 0.000 0.766 223 E CA 0.503 56.967 56.400 0.106 0.000 1.116 223 E CB 0.419 30.174 29.700 0.091 0.000 0.948 223 E HN 0.337 nan 8.360 nan 0.000 0.498 224 L N 3.962 125.329 121.223 0.240 0.000 2.410 224 L HA 0.070 4.409 4.340 -0.001 0.000 0.273 224 L C -0.217 176.787 176.870 0.222 0.000 1.144 224 L CA 0.752 55.764 54.840 0.287 0.000 0.863 224 L CB 0.287 42.608 42.059 0.437 0.000 1.140 224 L HN 0.265 nan 8.230 nan 0.000 0.463 225 K N 7.193 127.661 120.400 0.113 0.000 2.578 225 K HA 0.426 4.746 4.320 -0.001 0.000 0.250 225 K C -1.400 175.170 176.600 -0.050 0.000 0.955 225 K CA -0.364 55.869 56.287 -0.091 0.000 0.825 225 K CB 1.527 33.986 32.500 -0.069 0.000 1.151 225 K HN 0.532 nan 8.250 nan 0.000 0.432 226 F N -1.036 118.821 119.950 -0.155 0.000 2.579 226 F HA 0.523 5.049 4.527 -0.001 0.000 0.324 226 F C 0.230 175.931 175.800 -0.165 0.000 1.058 226 F CA -1.224 56.679 58.000 -0.161 0.000 0.944 226 F CB 0.854 39.730 39.000 -0.208 0.000 1.245 226 F HN 0.226 nan 8.300 nan 0.000 0.477 227 D N 0.594 121.004 120.400 0.018 0.000 2.376 227 D HA 0.365 5.004 4.640 -0.001 0.000 0.268 227 D C -0.495 175.774 176.300 -0.051 0.000 1.252 227 D CA 0.027 53.990 54.000 -0.062 0.000 1.041 227 D CB 0.806 41.579 40.800 -0.045 0.000 1.109 227 D HN 0.467 nan 8.370 nan 0.000 0.552 228 L N 1.602 122.757 121.223 -0.113 0.000 2.488 228 L HA 0.304 4.643 4.340 -0.001 0.000 0.250 228 L C -0.385 176.421 176.870 -0.107 0.000 1.280 228 L CA -0.382 54.362 54.840 -0.160 0.000 0.929 228 L CB 0.076 41.962 42.059 -0.289 0.000 1.200 228 L HN 0.411 nan 8.230 nan 0.000 0.495 229 N N -0.461 118.193 118.700 -0.076 0.000 2.774 229 N HA 0.625 5.364 4.740 -0.001 0.000 0.264 229 N C 0.248 175.726 175.510 -0.053 0.000 1.415 229 N CA -0.770 52.247 53.050 -0.056 0.000 0.815 229 N CB 2.004 40.466 38.487 -0.042 0.000 1.514 229 N HN 0.045 nan 8.380 nan 0.000 0.523 230 A N -0.550 122.247 122.820 -0.039 0.000 2.275 230 A HA 0.259 4.578 4.320 -0.001 0.000 0.212 230 A C 0.407 177.970 177.584 -0.036 0.000 1.201 230 A CA 0.494 52.511 52.037 -0.034 0.000 0.843 230 A CB -0.588 18.401 19.000 -0.018 0.000 0.873 230 A HN 0.702 nan 8.150 nan 0.000 0.492 231 T N -1.608 112.923 114.554 -0.037 0.000 2.675 231 T HA 0.465 4.815 4.350 -0.001 0.000 0.241 231 T C -0.783 173.891 174.700 -0.044 0.000 0.949 231 T CA 0.006 62.084 62.100 -0.037 0.000 1.077 231 T CB 0.067 68.918 68.868 -0.028 0.000 1.797 231 T HN 0.082 nan 8.240 nan 0.000 0.551 232 D N 1.240 121.617 120.400 -0.038 0.000 3.908 232 D HA -0.122 4.517 4.640 -0.001 0.000 0.237 232 D C -0.312 175.956 176.300 -0.052 0.000 1.091 232 D CA 0.287 54.264 54.000 -0.038 0.000 1.147 232 D CB -0.410 40.371 40.800 -0.031 0.000 0.857 232 D HN 0.339 nan 8.370 nan 0.000 0.410 233 R N 0.872 121.339 120.500 -0.055 0.000 2.615 233 R HA 0.725 5.064 4.340 -0.001 0.000 0.270 233 R C -0.058 176.199 176.300 -0.072 0.000 1.081 233 R CA -0.364 55.690 56.100 -0.077 0.000 1.154 233 R CB 0.534 30.789 30.300 -0.075 0.000 1.063 233 R HN 0.392 nan 8.270 nan 0.000 0.519 234 L N -1.600 119.565 121.223 -0.097 0.000 2.611 234 L HA 0.416 4.755 4.340 -0.001 0.000 0.260 234 L C -0.885 175.935 176.870 -0.084 0.000 0.924 234 L CA -1.032 53.766 54.840 -0.070 0.000 0.901 234 L CB 1.631 43.658 42.059 -0.054 0.000 1.369 234 L HN 0.501 nan 8.230 nan 0.000 0.415 235 N N 2.337 121.014 118.700 -0.038 0.000 2.207 235 N HA 0.682 5.421 4.740 -0.001 0.000 0.223 235 N C -0.604 174.913 175.510 0.012 0.000 1.339 235 N CA 0.136 53.179 53.050 -0.011 0.000 0.889 235 N CB 0.734 39.239 38.487 0.030 0.000 1.128 235 N HN 0.818 nan 8.380 nan 0.000 0.456 236 I N -1.321 119.298 120.570 0.082 0.000 2.558 236 I HA 0.210 4.380 4.170 -0.001 0.000 0.301 236 I C -2.000 174.290 176.117 0.288 0.000 1.879 236 I CA -0.318 61.077 61.300 0.158 0.000 0.959 236 I CB 0.988 39.065 38.000 0.128 0.000 1.541 236 I HN 0.460 nan 8.210 nan 0.000 0.576 237 I N 7.716 128.459 120.570 0.287 0.000 2.649 237 I HA 0.213 4.382 4.170 -0.001 0.000 0.275 237 I C -0.809 175.458 176.117 0.250 0.000 1.180 237 I CA -0.540 60.947 61.300 0.311 0.000 1.049 237 I CB 1.611 39.723 38.000 0.188 0.000 1.234 237 I HN 0.169 nan 8.210 nan 0.000 0.506 238 V N 4.673 124.746 119.914 0.266 0.000 2.390 238 V HA 0.401 4.521 4.120 -0.001 0.000 0.260 238 V C 0.840 177.013 176.094 0.131 0.000 1.043 238 V CA 0.018 62.414 62.300 0.161 0.000 1.047 238 V CB 0.362 32.238 31.823 0.088 0.000 1.066 238 V HN 0.680 nan 8.190 nan 0.000 0.481 239 A N 4.055 126.940 122.820 0.109 0.000 2.340 239 A HA 0.472 4.791 4.320 -0.001 0.000 0.331 239 A C 0.983 178.614 177.584 0.078 0.000 1.140 239 A CA -0.550 51.548 52.037 0.101 0.000 0.801 239 A CB 0.813 19.861 19.000 0.081 0.000 1.234 239 A HN 0.730 nan 8.150 nan 0.000 0.469 240 N N 0.278 119.039 118.700 0.103 0.000 2.004 240 N HA -0.150 4.589 4.740 -0.001 0.000 0.196 240 N C 0.971 176.525 175.510 0.073 0.000 1.064 240 N CA 1.930 55.046 53.050 0.111 0.000 0.855 240 N CB -0.031 38.574 38.487 0.196 0.000 1.056 240 N HN 0.821 nan 8.380 nan 0.000 0.423 241 S N -1.431 114.301 115.700 0.052 0.000 2.841 241 S HA 0.347 4.816 4.470 -0.001 0.000 0.318 241 S C 0.420 174.953 174.600 -0.110 0.000 1.127 241 S CA -0.896 57.281 58.200 -0.038 0.000 0.883 241 S CB 1.583 64.739 63.200 -0.074 0.000 1.271 241 S HN 0.205 nan 8.310 nan 0.000 0.567 242 K N 0.508 120.810 120.400 -0.163 0.000 2.167 242 K HA 0.035 4.354 4.320 -0.001 0.000 0.203 242 K C 1.621 178.084 176.600 -0.229 0.000 1.052 242 K CA 1.088 57.285 56.287 -0.150 0.000 0.956 242 K CB -0.392 32.036 32.500 -0.119 0.000 0.735 242 K HN 0.547 nan 8.250 nan 0.000 0.451 243 E N 1.454 121.390 120.200 -0.441 0.000 2.033 243 E HA -0.219 4.130 4.350 -0.001 0.000 0.199 243 E C 1.963 178.360 176.600 -0.337 0.000 1.011 243 E CA 1.519 57.567 56.400 -0.586 0.000 0.815 243 E CB -0.273 28.555 29.700 -1.455 0.000 0.755 243 E HN 0.076 nan 8.360 nan 0.000 0.451 244 M N 0.187 119.622 119.600 -0.275 0.000 2.163 244 M HA -0.179 4.300 4.480 -0.001 0.000 0.258 244 M C 2.006 178.305 176.300 -0.002 0.000 1.071 244 M CA 1.298 56.635 55.300 0.061 0.000 1.093 244 M CB -0.748 31.953 32.600 0.169 0.000 1.285 244 M HN 0.246 nan 8.290 nan 0.000 0.420 245 L N 0.301 121.506 121.223 -0.029 0.000 2.034 245 L HA -0.296 4.043 4.340 -0.001 0.000 0.217 245 L C 1.704 178.537 176.870 -0.061 0.000 1.077 245 L CA 2.267 57.087 54.840 -0.033 0.000 0.769 245 L CB -1.584 40.457 42.059 -0.029 0.000 0.890 245 L HN 0.389 nan 8.230 nan 0.000 0.435 246 D N -0.508 119.845 120.400 -0.079 0.000 2.137 246 D HA -0.234 4.405 4.640 -0.001 0.000 0.193 246 D C 2.247 178.507 176.300 -0.067 0.000 0.993 246 D CA 2.323 56.277 54.000 -0.076 0.000 0.846 246 D CB -0.304 40.440 40.800 -0.094 0.000 0.990 246 D HN 0.444 nan 8.370 nan 0.000 0.448 247 I N 0.213 120.754 120.570 -0.048 0.000 2.091 247 I HA -0.327 3.842 4.170 -0.001 0.000 0.240 247 I C 2.296 178.363 176.117 -0.083 0.000 1.046 247 I CA 1.055 62.337 61.300 -0.031 0.000 1.306 247 I CB -0.589 37.433 38.000 0.036 0.000 1.018 247 I HN 0.032 nan 8.210 nan 0.000 0.404 248 I N 0.557 121.060 120.570 -0.111 0.000 2.248 248 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 248 I C 2.474 178.432 176.117 -0.264 0.000 1.107 248 I CA 1.701 62.838 61.300 -0.271 0.000 1.373 248 I CB -0.412 37.408 38.000 -0.300 0.000 1.055 248 I HN 0.188 nan 8.210 nan 0.000 0.418 249 L N -0.539 120.590 121.223 -0.157 0.000 2.072 249 L HA -0.183 4.157 4.340 -0.001 0.000 0.205 249 L C 2.291 179.102 176.870 -0.099 0.000 1.079 249 L CA 1.140 55.908 54.840 -0.120 0.000 0.752 249 L CB -0.653 41.358 42.059 -0.079 0.000 0.906 249 L HN 0.293 nan 8.230 nan 0.000 0.436 250 D N 0.619 120.969 120.400 -0.084 0.000 2.108 250 D HA -0.216 4.423 4.640 -0.001 0.000 0.190 250 D C 2.129 178.386 176.300 -0.071 0.000 0.995 250 D CA 1.668 55.630 54.000 -0.064 0.000 0.834 250 D CB -0.035 40.736 40.800 -0.049 0.000 0.967 250 D HN -0.001 nan 8.370 nan 0.000 0.446 251 L N 0.604 121.774 121.223 -0.090 0.000 2.081 251 L HA -0.087 4.252 4.340 -0.001 0.000 0.212 251 L C 1.558 178.372 176.870 -0.092 0.000 1.080 251 L CA 0.869 55.655 54.840 -0.090 0.000 0.754 251 L CB -0.990 40.999 42.059 -0.116 0.000 0.893 251 L HN 0.162 nan 8.230 nan 0.000 0.433 252 L N 0.000 121.147 121.223 -0.127 0.000 2.949 252 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 252 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 252 L CB 0.000 41.973 42.059 -0.144 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502