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 1p9l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVGVLGAKG KVGTTMVRAV AAADDLTLSA ELDAGDPLSL LTDGNTEVVI DATA SEQUENCE DFTHPDVVMG NLEFLIDNGI HAVVGTTGFT AERFQQVESW LVAKPNTSVL DATA SEQUENCE IAPNFAIGAV LSMHFAKQAA RFFDSAEVIE LHHPHKADAP SGTAARTAKL DATA SEQUENCE IAEARKGLPP NPDATSTSLP GARGADVDGI PVHAVRLAGL VAHQEVLFGT DATA SEQUENCE EGETLTIRHD SLDRTSFVPG VLLAVRRIAE RPGLTVGLEP LLDLH 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 R N 3.133 123.652 120.500 0.032 0.000 2.196 2 R HA 0.581 4.921 4.340 -0.000 0.000 0.340 2 R C -1.094 175.227 176.300 0.036 0.000 1.043 2 R CA -0.462 55.655 56.100 0.029 0.000 0.883 2 R CB 0.891 31.206 30.300 0.024 0.000 1.078 2 R HN 0.387 nan 8.270 nan 0.000 0.462 3 V N 2.298 122.232 119.914 0.033 0.000 2.459 3 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 3 V C 0.663 176.777 176.094 0.034 0.000 1.029 3 V CA -0.840 61.482 62.300 0.036 0.000 0.874 3 V CB 1.783 33.626 31.823 0.033 0.000 0.985 3 V HN 0.903 nan 8.190 nan 0.000 0.438 4 G N 2.649 111.472 108.800 0.038 0.000 2.432 4 G HA2 0.664 4.624 3.960 -0.000 0.000 0.331 4 G HA3 0.664 4.624 3.960 -0.000 0.000 0.331 4 G C -1.317 173.608 174.900 0.040 0.000 1.170 4 G CA -0.623 44.499 45.100 0.036 0.000 0.943 4 G HN 0.554 nan 8.290 nan 0.000 0.483 5 V N 1.711 121.648 119.914 0.039 0.000 2.444 5 V HA 0.392 4.512 4.120 -0.000 0.000 0.294 5 V C -0.119 176.003 176.094 0.047 0.000 1.022 5 V CA -0.584 61.746 62.300 0.051 0.000 0.850 5 V CB 1.462 33.319 31.823 0.057 0.000 0.992 5 V HN 0.579 nan 8.190 nan 0.000 0.426 6 L N 4.280 125.536 121.223 0.055 0.000 2.275 6 L HA 0.690 5.030 4.340 -0.000 0.000 0.288 6 L C 1.055 177.971 176.870 0.077 0.000 1.046 6 L CA 0.280 55.148 54.840 0.047 0.000 0.805 6 L CB 1.373 43.455 42.059 0.038 0.000 1.193 6 L HN 0.978 nan 8.230 nan 0.000 0.426 7 G N 2.392 111.228 108.800 0.060 0.000 2.164 7 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.212 7 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.212 7 G C 0.846 175.782 174.900 0.060 0.000 1.031 7 G CA 0.138 45.282 45.100 0.074 0.000 0.730 7 G HN 0.851 nan 8.290 nan 0.000 0.501 8 A N -0.330 122.513 122.820 0.040 0.000 2.032 8 A HA 0.034 4.354 4.320 -0.000 0.000 0.221 8 A C 2.079 179.668 177.584 0.009 0.000 1.165 8 A CA 2.133 54.185 52.037 0.025 0.000 0.645 8 A CB -0.226 18.784 19.000 0.016 0.000 0.807 8 A HN 0.539 nan 8.150 nan 0.000 0.453 9 K N -0.597 119.806 120.400 0.006 0.000 2.374 9 K HA 0.168 4.488 4.320 -0.000 0.000 0.196 9 K C 1.066 177.659 176.600 -0.013 0.000 1.023 9 K CA 0.173 56.456 56.287 -0.006 0.000 1.103 9 K CB 0.299 32.793 32.500 -0.009 0.000 0.848 9 K HN 0.425 nan 8.250 nan 0.000 0.528 10 G N 0.910 109.709 108.800 -0.002 0.000 2.667 10 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.250 10 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.250 10 G C 0.330 175.203 174.900 -0.044 0.000 1.212 10 G CA -0.354 44.740 45.100 -0.010 0.000 0.874 10 G HN 0.056 nan 8.290 nan 0.000 0.561 11 K N -0.541 119.820 120.400 -0.065 0.000 2.020 11 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 11 K C 2.582 179.116 176.600 -0.110 0.000 1.050 11 K CA 1.639 57.868 56.287 -0.097 0.000 0.929 11 K CB -0.302 32.118 32.500 -0.133 0.000 0.714 11 K HN 0.266 nan 8.250 nan 0.000 0.443 12 V N 0.052 119.873 119.914 -0.154 0.000 2.346 12 V HA -0.101 4.019 4.120 -0.000 0.000 0.244 12 V C 2.317 178.252 176.094 -0.264 0.000 1.037 12 V CA 1.992 64.117 62.300 -0.292 0.000 1.029 12 V CB -0.845 30.619 31.823 -0.599 0.000 0.663 12 V HN 0.512 nan 8.190 nan 0.000 0.454 13 G N -0.270 108.451 108.800 -0.132 0.000 2.469 13 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.219 13 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.219 13 G C 1.806 176.691 174.900 -0.024 0.000 1.150 13 G CA 1.835 46.924 45.100 -0.018 0.000 0.763 13 G HN 0.475 nan 8.290 nan 0.000 0.561 14 T N -0.224 114.308 114.554 -0.037 0.000 2.867 14 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 14 T C 2.456 177.137 174.700 -0.033 0.000 1.057 14 T CA 2.291 64.374 62.100 -0.027 0.000 1.136 14 T CB -0.540 68.309 68.868 -0.030 0.000 0.874 14 T HN 0.227 nan 8.240 nan 0.000 0.466 15 T N 2.407 116.928 114.554 -0.055 0.000 2.821 15 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 15 T C 1.990 176.667 174.700 -0.038 0.000 1.046 15 T CA 1.215 63.287 62.100 -0.048 0.000 1.139 15 T CB -0.224 68.609 68.868 -0.059 0.000 0.871 15 T HN 0.282 nan 8.240 nan 0.000 0.454 16 M N 0.802 120.373 119.600 -0.048 0.000 2.175 16 M HA 0.003 4.483 4.480 -0.000 0.000 0.264 16 M C 2.468 178.773 176.300 0.008 0.000 1.063 16 M CA 0.909 56.203 55.300 -0.009 0.000 1.119 16 M CB -1.470 31.151 32.600 0.034 0.000 1.377 16 M HN 0.126 nan 8.290 nan 0.000 0.415 17 V N 0.471 120.389 119.914 0.007 0.000 2.287 17 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 17 V C 2.564 178.660 176.094 0.004 0.000 1.053 17 V CA 1.807 64.112 62.300 0.009 0.000 1.027 17 V CB -0.655 31.172 31.823 0.006 0.000 0.646 17 V HN 0.448 nan 8.190 nan 0.000 0.447 18 R N -0.184 120.314 120.500 -0.002 0.000 2.081 18 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 18 R C 2.437 178.737 176.300 0.000 0.000 1.131 18 R CA 1.414 57.512 56.100 -0.003 0.000 0.960 18 R CB -0.593 29.702 30.300 -0.008 0.000 0.856 18 R HN 0.550 nan 8.270 nan 0.000 0.436 19 A N 0.723 123.543 122.820 0.000 0.000 1.877 19 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 19 A C 2.369 179.957 177.584 0.008 0.000 1.186 19 A CA 1.458 53.498 52.037 0.004 0.000 0.620 19 A CB -0.578 18.425 19.000 0.005 0.000 0.822 19 A HN 0.110 nan 8.150 nan 0.000 0.443 20 V N -0.100 119.820 119.914 0.011 0.000 2.261 20 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 20 V C 3.088 179.189 176.094 0.011 0.000 1.047 20 V CA 1.933 64.242 62.300 0.014 0.000 1.015 20 V CB -1.367 30.467 31.823 0.018 0.000 0.642 20 V HN 0.625 nan 8.190 nan 0.000 0.446 21 A N 0.145 122.970 122.820 0.009 0.000 1.927 21 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 21 A C 2.319 179.907 177.584 0.006 0.000 1.185 21 A CA 2.505 54.546 52.037 0.007 0.000 0.639 21 A CB -0.815 18.188 19.000 0.005 0.000 0.820 21 A HN 0.640 nan 8.150 nan 0.000 0.451 22 A N -0.811 122.012 122.820 0.005 0.000 2.119 22 A HA 0.520 4.840 4.320 -0.000 0.000 0.216 22 A C 1.397 178.985 177.584 0.007 0.000 1.152 22 A CA 0.816 52.856 52.037 0.005 0.000 0.708 22 A CB -0.794 18.208 19.000 0.003 0.000 0.805 22 A HN 1.133 nan 8.150 nan 0.000 0.460 23 A N 1.380 124.205 122.820 0.009 0.000 2.451 23 A HA 0.335 4.655 4.320 -0.000 0.000 0.266 23 A C 1.143 178.733 177.584 0.010 0.000 1.119 23 A CA 0.220 52.263 52.037 0.010 0.000 0.786 23 A CB 0.147 19.155 19.000 0.012 0.000 1.061 23 A HN 0.549 nan 8.150 nan 0.000 0.503 24 D N 2.581 122.987 120.400 0.009 0.000 2.218 24 D HA -0.200 4.440 4.640 -0.000 0.000 0.204 24 D C 0.407 176.713 176.300 0.010 0.000 0.976 24 D CA 1.454 55.459 54.000 0.008 0.000 0.853 24 D CB -0.068 40.736 40.800 0.008 0.000 0.939 24 D HN 0.660 nan 8.370 nan 0.000 0.481 25 D N 0.223 120.629 120.400 0.011 0.000 2.363 25 D HA 0.067 4.707 4.640 -0.000 0.000 0.214 25 D C 0.570 176.879 176.300 0.014 0.000 1.093 25 D CA -0.231 53.776 54.000 0.012 0.000 0.837 25 D CB 0.140 40.947 40.800 0.012 0.000 0.948 25 D HN 0.272 nan 8.370 nan 0.000 0.507 26 L N 0.164 121.396 121.223 0.015 0.000 2.381 26 L HA 0.435 4.775 4.340 -0.000 0.000 0.268 26 L C -0.456 176.423 176.870 0.016 0.000 0.997 26 L CA -0.769 54.082 54.840 0.017 0.000 0.818 26 L CB 2.381 44.451 42.059 0.018 0.000 1.310 26 L HN -0.312 nan 8.230 nan 0.000 0.416 27 T N 3.233 117.798 114.554 0.017 0.000 2.758 27 T HA 0.319 4.669 4.350 -0.000 0.000 0.285 27 T C -0.310 174.400 174.700 0.017 0.000 0.981 27 T CA -0.389 61.721 62.100 0.016 0.000 0.965 27 T CB 1.276 70.153 68.868 0.015 0.000 0.927 27 T HN 0.238 nan 8.240 nan 0.000 0.448 28 L N 4.843 126.075 121.223 0.015 0.000 2.456 28 L HA 0.276 4.616 4.340 -0.000 0.000 0.277 28 L C 1.162 178.041 176.870 0.016 0.000 1.124 28 L CA 0.537 55.387 54.840 0.016 0.000 0.880 28 L CB 0.159 42.226 42.059 0.013 0.000 1.192 28 L HN 0.725 nan 8.230 nan 0.000 0.463 29 S N 3.280 118.991 115.700 0.019 0.000 2.559 29 S HA 0.716 5.186 4.470 -0.000 0.000 0.226 29 S C 0.337 174.948 174.600 0.018 0.000 1.000 29 S CA 0.137 58.348 58.200 0.018 0.000 0.948 29 S CB 0.206 63.418 63.200 0.020 0.000 0.870 29 S HN 0.988 nan 8.310 nan 0.000 0.497 30 A N 0.589 123.420 122.820 0.018 0.000 2.577 30 A HA 0.712 5.032 4.320 -0.000 0.000 0.297 30 A C -1.344 176.248 177.584 0.014 0.000 1.060 30 A CA -0.585 51.461 52.037 0.015 0.000 0.697 30 A CB 1.147 20.160 19.000 0.021 0.000 1.281 30 A HN 0.236 nan 8.150 nan 0.000 0.402 31 E N 1.402 121.607 120.200 0.008 0.000 2.580 31 E HA 0.444 4.794 4.350 -0.000 0.000 0.248 31 E C -1.707 174.893 176.600 -0.000 0.000 1.018 31 E CA -0.323 56.081 56.400 0.007 0.000 0.775 31 E CB 1.249 30.952 29.700 0.005 0.000 1.378 31 E HN 0.507 nan 8.360 nan 0.000 0.401 32 L N 2.225 123.447 121.223 -0.001 0.000 2.317 32 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 32 L C -0.057 176.809 176.870 -0.006 0.000 1.024 32 L CA -0.177 54.655 54.840 -0.014 0.000 0.810 32 L CB 1.595 43.636 42.059 -0.030 0.000 1.240 32 L HN 0.405 nan 8.230 nan 0.000 0.427 33 D N 0.544 120.937 120.400 -0.012 0.000 2.801 33 D HA 0.731 5.371 4.640 -0.000 0.000 0.277 33 D C -0.731 175.557 176.300 -0.019 0.000 1.125 33 D CA -0.585 53.410 54.000 -0.007 0.000 1.102 33 D CB 1.414 42.211 40.800 -0.005 0.000 1.400 33 D HN 0.688 nan 8.370 nan 0.000 0.601 34 A N -0.649 122.160 122.820 -0.018 0.000 2.566 34 A HA 0.440 4.760 4.320 -0.000 0.000 0.245 34 A C 1.163 178.727 177.584 -0.033 0.000 1.056 34 A CA 0.986 53.006 52.037 -0.028 0.000 0.757 34 A CB -0.986 17.995 19.000 -0.030 0.000 0.979 34 A HN 1.189 nan 8.150 nan 0.000 0.508 35 G N 2.055 110.831 108.800 -0.041 0.000 2.141 35 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.242 35 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.242 35 G C -0.191 174.682 174.900 -0.044 0.000 0.982 35 G CA 0.268 45.343 45.100 -0.041 0.000 0.662 35 G HN 0.841 nan 8.290 nan 0.000 0.527 36 D N 1.344 121.714 120.400 -0.051 0.000 2.168 36 D HA 0.459 5.099 4.640 -0.000 0.000 0.246 36 D C -1.965 174.286 176.300 -0.083 0.000 1.050 36 D CA -0.937 53.029 54.000 -0.055 0.000 0.857 36 D CB 1.914 42.687 40.800 -0.046 0.000 1.169 36 D HN 0.125 nan 8.370 nan 0.000 0.453 37 P HA 0.117 nan 4.420 nan 0.000 0.271 37 P C 1.146 178.340 177.300 -0.177 0.000 1.216 37 P CA -0.312 62.716 63.100 -0.119 0.000 0.771 37 P CB 1.280 32.931 31.700 -0.081 0.000 0.864 38 L N 1.488 122.517 121.223 -0.323 0.000 2.191 38 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 38 L C 2.205 178.864 176.870 -0.352 0.000 1.103 38 L CA 1.311 55.823 54.840 -0.547 0.000 0.769 38 L CB -0.683 40.602 42.059 -1.290 0.000 0.908 38 L HN 0.397 nan 8.230 nan 0.000 0.438 39 S N -0.146 115.454 115.700 -0.167 0.000 2.500 39 S HA -0.087 4.383 4.470 -0.000 0.000 0.239 39 S C 1.816 176.436 174.600 0.034 0.000 0.989 39 S CA 0.484 58.708 58.200 0.041 0.000 0.951 39 S CB -0.106 63.123 63.200 0.048 0.000 0.759 39 S HN 0.201 nan 8.310 nan 0.000 0.523 40 L N 1.433 122.646 121.223 -0.017 0.000 2.127 40 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 40 L C 1.883 178.767 176.870 0.024 0.000 1.089 40 L CA 1.398 56.236 54.840 -0.003 0.000 0.757 40 L CB -1.244 40.802 42.059 -0.022 0.000 0.899 40 L HN 0.359 nan 8.230 nan 0.000 0.434 41 L N -1.150 120.098 121.223 0.042 0.000 1.948 41 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 41 L C 2.527 179.457 176.870 0.100 0.000 1.074 41 L CA 1.992 56.884 54.840 0.087 0.000 0.753 41 L CB -1.334 40.821 42.059 0.159 0.000 0.888 41 L HN 0.342 nan 8.230 nan 0.000 0.432 42 T N -3.441 111.209 114.554 0.160 0.000 2.778 42 T HA -0.270 4.080 4.350 -0.000 0.000 0.269 42 T C 1.396 176.130 174.700 0.056 0.000 1.050 42 T CA 1.880 64.040 62.100 0.099 0.000 1.137 42 T CB -0.607 68.337 68.868 0.127 0.000 0.860 42 T HN 0.261 nan 8.240 nan 0.000 0.468 43 D N 1.642 122.076 120.400 0.056 0.000 2.144 43 D HA 0.053 4.693 4.640 -0.000 0.000 0.199 43 D C 2.109 178.423 176.300 0.023 0.000 0.984 43 D CA 1.301 55.320 54.000 0.032 0.000 0.834 43 D CB -0.542 40.273 40.800 0.025 0.000 0.955 43 D HN 0.566 nan 8.370 nan 0.000 0.465 44 G N -0.997 107.818 108.800 0.025 0.000 3.233 44 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.227 44 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.227 44 G C 0.011 174.921 174.900 0.017 0.000 1.175 44 G CA -0.194 44.917 45.100 0.019 0.000 0.781 44 G HN 0.088 nan 8.290 nan 0.000 0.542 45 N N 0.340 119.050 118.700 0.017 0.000 2.756 45 N HA -0.136 4.604 4.740 -0.000 0.000 0.248 45 N C 0.008 175.526 175.510 0.013 0.000 1.062 45 N CA 1.088 54.144 53.050 0.010 0.000 0.696 45 N CB -1.770 36.722 38.487 0.007 0.000 0.946 45 N HN 0.274 nan 8.380 nan 0.000 0.548 46 T N 0.019 114.585 114.554 0.020 0.000 2.884 46 T HA 0.160 4.510 4.350 -0.000 0.000 0.298 46 T C 1.556 176.263 174.700 0.012 0.000 0.998 46 T CA -0.114 62.001 62.100 0.025 0.000 1.124 46 T CB 1.280 70.172 68.868 0.040 0.000 0.931 46 T HN 0.177 nan 8.240 nan 0.000 0.531 47 E N 1.184 121.397 120.200 0.022 0.000 2.244 47 E HA 0.167 4.517 4.350 -0.000 0.000 0.196 47 E C 0.003 176.633 176.600 0.050 0.000 0.939 47 E CA 0.221 56.633 56.400 0.021 0.000 0.884 47 E CB 0.595 30.328 29.700 0.057 0.000 0.850 47 E HN 0.321 nan 8.360 nan 0.000 0.481 48 V N 1.283 121.243 119.914 0.077 0.000 2.841 48 V HA 0.361 4.481 4.120 -0.000 0.000 0.310 48 V C -0.605 175.532 176.094 0.072 0.000 1.090 48 V CA -0.971 61.394 62.300 0.107 0.000 0.930 48 V CB 2.368 34.265 31.823 0.124 0.000 1.014 48 V HN -0.160 nan 8.190 nan 0.000 0.425 49 V N 4.538 124.496 119.914 0.072 0.000 2.555 49 V HA 0.548 4.668 4.120 -0.000 0.000 0.302 49 V C -0.463 175.651 176.094 0.033 0.000 1.038 49 V CA -0.488 61.845 62.300 0.055 0.000 0.887 49 V CB 2.079 33.941 31.823 0.065 0.000 0.991 49 V HN 0.728 nan 8.190 nan 0.000 0.434 50 I N 4.364 124.947 120.570 0.021 0.000 2.321 50 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 50 I C -0.453 175.650 176.117 -0.024 0.000 0.998 50 I CA -0.095 61.193 61.300 -0.020 0.000 1.227 50 I CB 1.252 39.275 38.000 0.038 0.000 1.368 50 I HN 0.518 nan 8.210 nan 0.000 0.466 51 D N 7.387 127.703 120.400 -0.141 0.000 2.425 51 D HA 0.314 4.954 4.640 -0.000 0.000 0.240 51 D C -1.279 174.843 176.300 -0.296 0.000 1.080 51 D CA -0.275 53.664 54.000 -0.101 0.000 0.836 51 D CB 1.052 41.838 40.800 -0.023 0.000 1.125 51 D HN 0.267 nan 8.370 nan 0.000 0.525 52 F N 2.837 122.806 119.950 0.031 0.000 2.660 52 F HA 0.140 4.667 4.527 -0.000 0.000 0.352 52 F C 1.215 177.033 175.800 0.029 0.000 1.257 52 F CA -0.371 57.642 58.000 0.021 0.000 1.200 52 F CB 1.421 40.411 39.000 -0.017 0.000 1.473 52 F HN 0.277 nan 8.300 nan 0.000 0.561 53 T N -2.206 112.445 114.554 0.163 0.000 2.995 53 T HA 0.372 4.722 4.350 -0.000 0.000 0.170 53 T C -0.623 174.176 174.700 0.165 0.000 0.844 53 T CA -0.057 62.128 62.100 0.142 0.000 1.137 53 T CB 0.570 69.500 68.868 0.103 0.000 2.193 53 T HN 0.300 nan 8.240 nan 0.000 0.384 54 H N 0.601 119.680 119.070 0.016 0.000 3.038 54 H HA 0.433 4.989 4.556 -0.000 0.000 0.362 54 H C -2.598 172.693 175.328 -0.061 0.000 1.167 54 H CA -1.453 54.589 56.048 -0.010 0.000 1.197 54 H CB 2.318 32.075 29.762 -0.008 0.000 1.840 54 H HN 0.055 nan 8.280 nan 0.000 0.540 55 P HA -0.148 nan 4.420 nan 0.000 0.218 55 P C 0.487 177.735 177.300 -0.088 0.000 1.146 55 P CA 1.325 64.235 63.100 -0.317 0.000 0.813 55 P CB 0.316 31.782 31.700 -0.390 0.000 0.778 56 D N -1.620 118.940 120.400 0.267 0.000 2.317 56 D HA -0.063 4.577 4.640 -0.000 0.000 0.211 56 D C 1.647 178.001 176.300 0.091 0.000 0.966 56 D CA 0.893 55.012 54.000 0.198 0.000 0.876 56 D CB 0.039 40.972 40.800 0.222 0.000 0.927 56 D HN 0.194 nan 8.370 nan 0.000 0.519 57 V N -2.864 117.107 119.914 0.095 0.000 3.562 57 V HA 0.179 4.299 4.120 -0.000 0.000 0.270 57 V C 1.878 177.994 176.094 0.038 0.000 1.418 57 V CA -0.037 62.292 62.300 0.047 0.000 1.033 57 V CB 0.164 32.011 31.823 0.040 0.000 0.820 57 V HN -0.027 nan 8.190 nan 0.000 0.441 58 V N 1.354 121.273 119.914 0.009 0.000 2.282 58 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 58 V C 2.597 178.746 176.094 0.092 0.000 1.057 58 V CA 3.121 65.435 62.300 0.023 0.000 1.032 58 V CB -0.254 31.523 31.823 -0.077 0.000 0.645 58 V HN 0.524 nan 8.190 nan 0.000 0.447 59 M N 0.357 119.992 119.600 0.059 0.000 2.202 59 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 59 M C 2.271 178.740 176.300 0.282 0.000 1.063 59 M CA 1.873 57.308 55.300 0.225 0.000 1.097 59 M CB -2.191 30.497 32.600 0.146 0.000 1.382 59 M HN 0.505 nan 8.290 nan 0.000 0.413 60 G N 0.916 109.806 108.800 0.148 0.000 2.421 60 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 60 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 60 G C 1.414 176.356 174.900 0.071 0.000 1.171 60 G CA 0.731 45.891 45.100 0.099 0.000 0.775 60 G HN 0.430 nan 8.290 nan 0.000 0.543 61 N N 0.679 119.423 118.700 0.073 0.000 2.166 61 N HA -0.033 4.706 4.740 -0.000 0.000 0.186 61 N C 2.237 177.825 175.510 0.130 0.000 1.019 61 N CA 0.544 53.640 53.050 0.076 0.000 0.856 61 N CB -0.430 38.095 38.487 0.062 0.000 0.993 61 N HN 0.267 nan 8.380 nan 0.000 0.426 62 L N 1.225 122.552 121.223 0.174 0.000 2.046 62 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 62 L C 2.514 179.371 176.870 -0.021 0.000 1.077 62 L CA 1.280 56.251 54.840 0.219 0.000 0.747 62 L CB -0.379 41.956 42.059 0.460 0.000 0.896 62 L HN 0.278 nan 8.230 nan 0.000 0.432 63 E N -0.076 119.894 120.200 -0.383 0.000 2.058 63 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 63 E C 2.146 178.450 176.600 -0.494 0.000 0.997 63 E CA 1.532 57.252 56.400 -1.134 0.000 0.801 63 E CB -0.166 28.831 29.700 -1.173 0.000 0.746 63 E HN 0.349 nan 8.360 nan 0.000 0.450 64 F N 1.258 121.015 119.950 -0.323 0.000 2.046 64 F HA -0.235 4.292 4.527 0.000 0.000 0.297 64 F C 1.992 177.693 175.800 -0.164 0.000 1.123 64 F CA 1.679 59.557 58.000 -0.204 0.000 1.199 64 F CB -0.350 38.577 39.000 -0.123 0.000 0.972 64 F HN -0.003 nan 8.300 nan 0.000 0.474 65 L N 0.185 121.454 121.223 0.077 0.000 1.990 65 L HA -0.295 4.045 4.340 -0.000 0.000 0.213 65 L C 2.503 179.285 176.870 -0.146 0.000 1.072 65 L CA 1.965 56.798 54.840 -0.012 0.000 0.755 65 L CB -0.922 41.194 42.059 0.095 0.000 0.889 65 L HN 0.217 nan 8.230 nan 0.000 0.432 66 I N -0.240 120.259 120.570 -0.118 0.000 2.163 66 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 66 I C 2.155 178.157 176.117 -0.192 0.000 1.085 66 I CA 1.636 62.875 61.300 -0.102 0.000 1.347 66 I CB -0.421 37.573 38.000 -0.010 0.000 1.044 66 I HN 0.285 nan 8.210 nan 0.000 0.408 67 D N 0.956 121.173 120.400 -0.305 0.000 2.149 67 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 67 D C 1.503 177.611 176.300 -0.319 0.000 1.001 67 D CA 1.247 55.052 54.000 -0.324 0.000 0.849 67 D CB -0.017 40.543 40.800 -0.400 0.000 0.939 67 D HN 0.289 nan 8.370 nan 0.000 0.449 68 N N -0.924 117.528 118.700 -0.413 0.000 2.276 68 N HA 0.108 4.848 4.740 -0.000 0.000 0.212 68 N C 0.875 176.236 175.510 -0.250 0.000 1.127 68 N CA 0.646 53.478 53.050 -0.363 0.000 0.834 68 N CB 1.182 39.355 38.487 -0.523 0.000 1.014 68 N HN 0.252 nan 8.380 nan 0.000 0.491 69 G N 1.535 110.206 108.800 -0.215 0.000 2.166 69 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 69 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 69 G C 0.199 174.917 174.900 -0.303 0.000 0.986 69 G CA -0.047 44.929 45.100 -0.208 0.000 0.683 69 G HN 0.361 nan 8.290 nan 0.000 0.527 70 I N 1.765 122.190 120.570 -0.241 0.000 2.496 70 I HA 0.230 4.400 4.170 -0.000 0.000 0.285 70 I C 0.842 176.842 176.117 -0.194 0.000 1.080 70 I CA -0.786 60.383 61.300 -0.218 0.000 1.404 70 I CB 0.417 38.372 38.000 -0.075 0.000 1.403 70 I HN 0.055 nan 8.210 nan 0.000 0.539 71 H N 4.410 123.489 119.070 0.016 0.000 2.615 71 H HA 0.521 5.077 4.556 -0.000 0.000 0.363 71 H C -0.120 175.228 175.328 0.033 0.000 1.148 71 H CA -0.451 55.612 56.048 0.024 0.000 1.401 71 H CB 1.357 31.131 29.762 0.021 0.000 1.461 71 H HN 0.716 nan 8.280 nan 0.000 0.588 72 A N 2.386 125.310 122.820 0.173 0.000 2.356 72 A HA 0.468 4.788 4.320 -0.000 0.000 0.310 72 A C -0.716 176.917 177.584 0.082 0.000 1.075 72 A CA -0.657 51.446 52.037 0.109 0.000 0.746 72 A CB 1.122 20.187 19.000 0.108 0.000 1.221 72 A HN 0.416 nan 8.150 nan 0.000 0.443 73 V N 3.609 123.549 119.914 0.044 0.000 2.313 73 V HA 0.357 4.477 4.120 -0.000 0.000 0.278 73 V C -0.402 175.662 176.094 -0.050 0.000 1.017 73 V CA -0.373 61.945 62.300 0.030 0.000 0.823 73 V CB 1.127 32.941 31.823 -0.015 0.000 1.010 73 V HN 0.632 nan 8.190 nan 0.000 0.443 74 V N 4.182 124.106 119.914 0.017 0.000 2.370 74 V HA 0.542 4.662 4.120 -0.000 0.000 0.283 74 V C 1.121 177.221 176.094 0.009 0.000 1.023 74 V CA 0.186 62.457 62.300 -0.049 0.000 0.857 74 V CB 1.257 33.114 31.823 0.057 0.000 0.985 74 V HN 0.833 nan 8.190 nan 0.000 0.443 75 G N 2.574 111.152 108.800 -0.370 0.000 2.762 75 G HA2 0.025 3.985 3.960 -0.000 0.000 0.209 75 G HA3 0.025 3.985 3.960 -0.000 0.000 0.209 75 G C 0.672 175.577 174.900 0.008 0.000 1.134 75 G CA 0.100 45.112 45.100 -0.146 0.000 0.781 75 G HN 0.601 nan 8.290 nan 0.000 0.528 76 T N 2.460 116.988 114.554 -0.044 0.000 2.923 76 T HA 0.285 4.635 4.350 -0.000 0.000 0.304 76 T C 1.051 175.840 174.700 0.149 0.000 1.044 76 T CA 0.834 62.986 62.100 0.088 0.000 1.141 76 T CB 0.756 69.658 68.868 0.057 0.000 1.023 76 T HN 0.408 nan 8.240 nan 0.000 0.533 77 T N -0.109 114.476 114.554 0.051 0.000 2.814 77 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 77 T C 1.364 175.994 174.700 -0.117 0.000 0.998 77 T CA -0.235 61.886 62.100 0.035 0.000 0.935 77 T CB 0.901 69.769 68.868 -0.000 0.000 1.167 77 T HN 1.210 nan 8.240 nan 0.000 0.545 78 G N -0.522 108.219 108.800 -0.098 0.000 2.131 78 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.223 78 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.223 78 G C -0.129 174.594 174.900 -0.295 0.000 0.990 78 G CA -0.424 44.556 45.100 -0.200 0.000 0.671 78 G HN 0.653 nan 8.290 nan 0.000 0.521 79 F N 1.850 121.653 119.950 -0.244 0.000 2.429 79 F HA 0.557 5.084 4.527 -0.000 0.000 0.348 79 F C 1.374 176.875 175.800 -0.499 0.000 1.109 79 F CA 1.032 58.741 58.000 -0.484 0.000 1.232 79 F CB 1.337 39.872 39.000 -0.776 0.000 1.157 79 F HN 0.244 nan 8.300 nan 0.000 0.564 80 T N -0.713 113.632 114.554 -0.349 0.000 2.888 80 T HA 0.644 4.994 4.350 -0.000 0.000 0.288 80 T C 0.784 175.413 174.700 -0.119 0.000 1.063 80 T CA -0.392 61.599 62.100 -0.180 0.000 1.010 80 T CB 1.414 70.222 68.868 -0.100 0.000 1.214 80 T HN 0.581 nan 8.240 nan 0.000 0.533 81 A N 0.790 123.668 122.820 0.096 0.000 1.884 81 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 81 A C 2.017 179.662 177.584 0.101 0.000 1.197 81 A CA 2.403 54.554 52.037 0.190 0.000 0.637 81 A CB -1.346 17.723 19.000 0.116 0.000 0.827 81 A HN 0.939 nan 8.150 nan 0.000 0.450 82 E N -0.093 120.115 120.200 0.014 0.000 2.077 82 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 82 E C 2.182 178.747 176.600 -0.059 0.000 0.989 82 E CA 1.379 57.764 56.400 -0.025 0.000 0.800 82 E CB -0.317 29.356 29.700 -0.045 0.000 0.746 82 E HN 0.600 nan 8.360 nan 0.000 0.452 83 R N -0.125 120.317 120.500 -0.096 0.000 2.070 83 R HA -0.074 4.266 4.340 -0.000 0.000 0.233 83 R C 2.362 178.643 176.300 -0.032 0.000 1.137 83 R CA 1.452 57.481 56.100 -0.118 0.000 0.945 83 R CB -0.700 29.494 30.300 -0.176 0.000 0.845 83 R HN 0.250 nan 8.270 nan 0.000 0.430 84 F N 1.194 121.187 119.950 0.072 0.000 2.192 84 F HA -0.287 4.240 4.527 -0.000 0.000 0.301 84 F C 2.817 178.585 175.800 -0.054 0.000 1.079 84 F CA 0.887 58.891 58.000 0.006 0.000 1.303 84 F CB -0.100 38.893 39.000 -0.012 0.000 1.024 84 F HN 0.087 nan 8.300 nan 0.000 0.494 85 Q N 0.229 120.082 119.800 0.089 0.000 2.079 85 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 85 Q C 2.126 178.038 176.000 -0.146 0.000 0.974 85 Q CA 1.394 57.186 55.803 -0.018 0.000 0.840 85 Q CB -0.394 28.326 28.738 -0.031 0.000 0.898 85 Q HN 0.253 nan 8.270 nan 0.000 0.430 86 Q N -0.650 118.976 119.800 -0.290 0.000 2.079 86 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 86 Q C 2.072 177.596 176.000 -0.794 0.000 0.974 86 Q CA 1.236 56.644 55.803 -0.659 0.000 0.840 86 Q CB -0.174 28.004 28.738 -0.933 0.000 0.898 86 Q HN 0.297 nan 8.270 nan 0.000 0.430 87 V N 1.688 121.360 119.914 -0.403 0.000 2.490 87 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 87 V C 2.188 178.344 176.094 0.102 0.000 1.061 87 V CA 1.714 64.020 62.300 0.011 0.000 1.064 87 V CB -0.416 31.506 31.823 0.164 0.000 0.670 87 V HN 0.373 nan 8.190 nan 0.000 0.461 88 E N 0.753 120.965 120.200 0.020 0.000 2.015 88 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 88 E C 2.447 179.079 176.600 0.053 0.000 0.991 88 E CA 1.741 58.166 56.400 0.041 0.000 0.802 88 E CB -0.486 29.222 29.700 0.013 0.000 0.759 88 E HN 0.718 nan 8.360 nan 0.000 0.447 89 S N 0.519 116.217 115.700 -0.004 0.000 2.400 89 S HA -0.166 4.304 4.470 -0.000 0.000 0.232 89 S C 1.745 176.437 174.600 0.153 0.000 1.025 89 S CA 0.668 58.885 58.200 0.028 0.000 0.993 89 S CB -0.468 62.709 63.200 -0.038 0.000 0.808 89 S HN 0.298 nan 8.310 nan 0.000 0.478 90 W N 1.561 122.881 121.300 0.034 0.000 2.388 90 W HA 0.261 4.921 4.660 -0.000 0.000 0.294 90 W C 2.192 178.723 176.519 0.020 0.000 1.212 90 W CA -0.019 57.343 57.345 0.027 0.000 1.271 90 W CB -1.035 28.448 29.460 0.038 0.000 1.126 90 W HN 0.354 nan 8.180 nan 0.000 0.535 91 L N -0.981 120.397 121.223 0.258 0.000 2.156 91 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 91 L C 2.294 179.226 176.870 0.102 0.000 1.095 91 L CA 0.384 55.316 54.840 0.153 0.000 0.770 91 L CB -1.207 40.929 42.059 0.129 0.000 0.914 91 L HN -0.306 nan 8.230 nan 0.000 0.439 92 V N 0.488 120.459 119.914 0.095 0.000 2.380 92 V HA -0.338 3.782 4.120 -0.000 0.000 0.251 92 V C 2.526 178.655 176.094 0.059 0.000 1.063 92 V CA 2.013 64.351 62.300 0.064 0.000 1.055 92 V CB -0.571 31.285 31.823 0.054 0.000 0.657 92 V HN 0.516 nan 8.190 nan 0.000 0.455 93 A N -1.969 120.896 122.820 0.075 0.000 2.238 93 A HA 0.031 4.351 4.320 -0.000 0.000 0.208 93 A C 1.384 178.988 177.584 0.033 0.000 1.177 93 A CA 0.715 52.784 52.037 0.054 0.000 0.804 93 A CB -0.006 19.033 19.000 0.065 0.000 0.823 93 A HN 0.313 nan 8.150 nan 0.000 0.482 94 K N 0.184 120.609 120.400 0.041 0.000 3.301 94 K HA 0.266 4.586 4.320 -0.000 0.000 0.170 94 K C -3.157 173.464 176.600 0.035 0.000 1.061 94 K CA -1.906 54.394 56.287 0.020 0.000 0.807 94 K CB 0.826 33.327 32.500 0.002 0.000 0.889 94 K HN 0.147 nan 8.250 nan 0.000 0.564 95 P HA 0.047 nan 4.420 nan 0.000 0.271 95 P C -0.191 177.137 177.300 0.047 0.000 1.233 95 P CA 0.387 63.511 63.100 0.041 0.000 0.795 95 P CB 0.332 32.050 31.700 0.030 0.000 0.936 96 N N -4.402 114.335 118.700 0.061 0.000 2.909 96 N HA -0.136 4.604 4.740 -0.000 0.000 0.242 96 N C -0.729 174.885 175.510 0.174 0.000 0.975 96 N CA 1.350 54.454 53.050 0.089 0.000 0.921 96 N CB -2.108 36.418 38.487 0.063 0.000 1.112 96 N HN 0.345 nan 8.380 nan 0.000 0.581 97 T N 0.339 114.983 114.554 0.150 0.000 2.797 97 T HA 0.595 4.945 4.350 -0.000 0.000 0.279 97 T C -0.203 174.643 174.700 0.244 0.000 0.991 97 T CA -0.471 61.759 62.100 0.216 0.000 0.979 97 T CB 1.594 70.504 68.868 0.070 0.000 0.943 97 T HN 0.049 nan 8.240 nan 0.000 0.444 98 S N 2.042 117.982 115.700 0.399 0.000 2.472 98 S HA 0.714 5.184 4.470 -0.000 0.000 0.303 98 S C -0.535 174.157 174.600 0.153 0.000 1.099 98 S CA -0.775 57.511 58.200 0.143 0.000 1.077 98 S CB 1.465 64.623 63.200 -0.070 0.000 1.031 98 S HN 0.495 nan 8.310 nan 0.000 0.487 99 V N 3.949 123.917 119.914 0.089 0.000 2.577 99 V HA 0.489 4.609 4.120 -0.000 0.000 0.303 99 V C -1.077 175.035 176.094 0.030 0.000 1.042 99 V CA -0.749 61.599 62.300 0.080 0.000 0.872 99 V CB 1.705 33.587 31.823 0.098 0.000 0.998 99 V HN 0.712 nan 8.190 nan 0.000 0.423 100 L N 7.020 128.263 121.223 0.032 0.000 2.325 100 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 100 L C -0.844 176.034 176.870 0.013 0.000 1.004 100 L CA -0.315 54.536 54.840 0.017 0.000 0.823 100 L CB 1.200 43.298 42.059 0.064 0.000 1.236 100 L HN 0.611 nan 8.230 nan 0.000 0.415 101 I N 5.061 125.586 120.570 -0.074 0.000 2.389 101 I HA 0.618 4.788 4.170 -0.000 0.000 0.288 101 I C -0.126 175.897 176.117 -0.157 0.000 0.999 101 I CA -0.524 60.695 61.300 -0.135 0.000 1.129 101 I CB 1.885 39.679 38.000 -0.342 0.000 1.288 101 I HN 0.767 nan 8.210 nan 0.000 0.444 102 A N 8.158 130.841 122.820 -0.229 0.000 2.330 102 A HA 0.714 5.034 4.320 -0.000 0.000 0.313 102 A C -2.029 175.386 177.584 -0.282 0.000 1.124 102 A CA -1.446 50.318 52.037 -0.455 0.000 0.774 102 A CB 1.051 19.324 19.000 -1.211 0.000 1.198 102 A HN 0.528 nan 8.150 nan 0.000 0.465 103 P HA -0.042 nan 4.420 nan 0.000 0.226 103 P C -0.093 177.196 177.300 -0.018 0.000 1.153 103 P CA 0.966 64.053 63.100 -0.023 0.000 0.777 103 P CB 0.256 31.963 31.700 0.012 0.000 0.794 104 N N -1.477 117.151 118.700 -0.121 0.000 2.516 104 N HA 0.127 4.867 4.740 -0.000 0.000 0.268 104 N C -0.895 174.563 175.510 -0.087 0.000 1.096 104 N CA -0.417 52.647 53.050 0.023 0.000 0.954 104 N CB 0.562 39.099 38.487 0.084 0.000 1.676 104 N HN -0.295 nan 8.380 nan 0.000 0.490 105 F N 0.714 120.840 119.950 0.292 0.000 2.721 105 F HA 0.408 4.935 4.527 -0.000 0.000 0.301 105 F C 1.464 177.428 175.800 0.272 0.000 1.096 105 F CA -0.118 58.053 58.000 0.286 0.000 1.308 105 F CB 0.497 39.705 39.000 0.345 0.000 1.086 105 F HN 0.451 nan 8.300 nan 0.000 0.587 106 A N 1.066 124.147 122.820 0.435 0.000 2.440 106 A HA 0.263 4.583 4.320 -0.000 0.000 0.251 106 A C 1.477 179.062 177.584 0.001 0.000 1.089 106 A CA -0.334 51.783 52.037 0.134 0.000 0.779 106 A CB 0.156 19.175 19.000 0.033 0.000 1.022 106 A HN 0.207 nan 8.150 nan 0.000 0.492 107 I N 3.036 123.604 120.570 -0.002 0.000 2.226 107 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 107 I C 2.476 178.514 176.117 -0.132 0.000 1.100 107 I CA 2.007 63.277 61.300 -0.050 0.000 1.374 107 I CB -2.006 35.986 38.000 -0.013 0.000 1.057 107 I HN 0.733 nan 8.210 nan 0.000 0.413 108 G N 0.916 109.650 108.800 -0.110 0.000 2.450 108 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 108 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 108 G C 1.868 176.497 174.900 -0.452 0.000 1.130 108 G CA 1.106 46.138 45.100 -0.112 0.000 0.760 108 G HN 0.510 nan 8.290 nan 0.000 0.557 109 A N 0.054 122.367 122.820 -0.845 0.000 1.873 109 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 109 A C 2.599 180.017 177.584 -0.276 0.000 1.186 109 A CA 1.671 53.353 52.037 -0.592 0.000 0.616 109 A CB -0.597 18.141 19.000 -0.437 0.000 0.823 109 A HN 0.237 nan 8.150 nan 0.000 0.442 110 V N 0.282 120.057 119.914 -0.233 0.000 2.343 110 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 110 V C 2.567 178.516 176.094 -0.242 0.000 1.051 110 V CA 1.937 64.123 62.300 -0.190 0.000 1.036 110 V CB -0.748 30.976 31.823 -0.165 0.000 0.654 110 V HN 0.559 nan 8.190 nan 0.000 0.451 111 L N -0.421 120.609 121.223 -0.320 0.000 2.083 111 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 111 L C 2.637 179.082 176.870 -0.710 0.000 1.083 111 L CA 1.552 56.047 54.840 -0.574 0.000 0.752 111 L CB -0.615 41.115 42.059 -0.547 0.000 0.899 111 L HN 0.311 nan 8.230 nan 0.000 0.433 112 S N -0.284 115.209 115.700 -0.345 0.000 2.370 112 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 112 S C 1.978 176.559 174.600 -0.033 0.000 1.033 112 S CA 1.463 59.596 58.200 -0.113 0.000 1.011 112 S CB -0.189 63.006 63.200 -0.007 0.000 0.852 112 S HN 0.343 nan 8.310 nan 0.000 0.457 113 M N 0.064 119.629 119.600 -0.058 0.000 2.229 113 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 113 M C 2.156 178.489 176.300 0.055 0.000 1.063 113 M CA 1.430 56.739 55.300 0.015 0.000 1.114 113 M CB -0.530 32.067 32.600 -0.006 0.000 1.387 113 M HN 0.360 nan 8.290 nan 0.000 0.420 114 H N 0.606 119.585 119.070 -0.151 0.000 2.299 114 H HA -0.079 4.476 4.556 -0.000 0.000 0.302 114 H C 1.677 177.053 175.328 0.080 0.000 1.078 114 H CA 1.990 57.959 56.048 -0.130 0.000 1.323 114 H CB -0.411 29.160 29.762 -0.319 0.000 1.381 114 H HN 0.320 nan 8.280 nan 0.000 0.498 115 F N -0.022 119.922 119.950 -0.011 0.000 2.102 115 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 115 F C 2.860 178.680 175.800 0.034 0.000 1.105 115 F CA 0.248 58.225 58.000 -0.039 0.000 1.239 115 F CB -0.419 38.606 39.000 0.041 0.000 0.991 115 F HN 0.334 nan 8.300 nan 0.000 0.474 116 A N 0.234 123.251 122.820 0.328 0.000 1.940 116 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 116 A C 2.089 179.833 177.584 0.266 0.000 1.176 116 A CA 1.909 54.190 52.037 0.406 0.000 0.631 116 A CB -0.736 18.481 19.000 0.363 0.000 0.814 116 A HN 0.321 nan 8.150 nan 0.000 0.446 117 K N -0.644 119.852 120.400 0.160 0.000 2.032 117 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 117 K C 2.338 178.981 176.600 0.071 0.000 1.048 117 K CA 1.883 58.233 56.287 0.106 0.000 0.927 117 K CB -0.181 32.363 32.500 0.074 0.000 0.712 117 K HN 0.675 nan 8.250 nan 0.000 0.441 118 Q N -0.880 118.943 119.800 0.038 0.000 2.119 118 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 118 Q C 1.922 177.992 176.000 0.116 0.000 0.972 118 Q CA 1.358 57.191 55.803 0.050 0.000 0.847 118 Q CB 0.033 28.764 28.738 -0.012 0.000 0.903 118 Q HN 0.335 nan 8.270 nan 0.000 0.433 119 A N 0.716 123.540 122.820 0.007 0.000 2.030 119 A HA 0.192 4.512 4.320 -0.000 0.000 0.215 119 A C 2.262 179.740 177.584 -0.175 0.000 1.164 119 A CA 0.826 52.815 52.037 -0.081 0.000 0.697 119 A CB -0.421 18.323 19.000 -0.425 0.000 0.827 119 A HN 0.331 nan 8.150 nan 0.000 0.457 120 A N 0.616 123.302 122.820 -0.225 0.000 1.915 120 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 120 A C 2.183 179.802 177.584 0.058 0.000 1.198 120 A CA 1.942 53.972 52.037 -0.012 0.000 0.647 120 A CB -0.546 18.552 19.000 0.163 0.000 0.825 120 A HN 0.514 nan 8.150 nan 0.000 0.456 121 R N -2.105 118.371 120.500 -0.039 0.000 2.280 121 R HA 0.020 4.360 4.340 -0.000 0.000 0.207 121 R C 0.872 176.977 176.300 -0.324 0.000 1.043 121 R CA 0.787 56.772 56.100 -0.191 0.000 1.006 121 R CB -0.233 29.872 30.300 -0.325 0.000 0.885 121 R HN 0.634 nan 8.270 nan 0.000 0.467 122 F N -1.116 118.740 119.950 -0.155 0.000 2.765 122 F HA 0.180 4.707 4.527 -0.000 0.000 0.302 122 F C 0.225 175.622 175.800 -0.672 0.000 1.111 122 F CA 0.160 57.916 58.000 -0.407 0.000 1.359 122 F CB 0.356 39.013 39.000 -0.573 0.000 1.097 122 F HN -0.192 nan 8.300 nan 0.000 0.577 123 F N -0.705 119.293 119.950 0.080 0.000 2.598 123 F HA 0.304 4.831 4.527 -0.000 0.000 0.327 123 F C 0.774 176.636 175.800 0.104 0.000 1.057 123 F CA -1.137 56.930 58.000 0.111 0.000 0.957 123 F CB 1.070 40.178 39.000 0.181 0.000 1.278 123 F HN -0.287 nan 8.300 nan 0.000 0.484 124 D N -0.562 120.016 120.400 0.297 0.000 2.249 124 D HA 0.060 4.700 4.640 -0.000 0.000 0.205 124 D C -0.160 176.262 176.300 0.204 0.000 0.962 124 D CA 0.973 55.087 54.000 0.190 0.000 0.860 124 D CB 0.259 41.142 40.800 0.137 0.000 0.955 124 D HN 0.180 nan 8.370 nan 0.000 0.505 125 S N -0.558 115.299 115.700 0.263 0.000 2.542 125 S HA 0.810 5.280 4.470 -0.000 0.000 0.293 125 S C -1.007 173.719 174.600 0.211 0.000 1.089 125 S CA -0.839 57.475 58.200 0.190 0.000 0.961 125 S CB 2.175 65.452 63.200 0.128 0.000 1.062 125 S HN 0.171 nan 8.310 nan 0.000 0.483 126 A N 2.429 125.313 122.820 0.108 0.000 2.437 126 A HA 0.752 5.072 4.320 -0.000 0.000 0.293 126 A C -0.946 176.589 177.584 -0.081 0.000 1.038 126 A CA -0.653 51.353 52.037 -0.051 0.000 0.708 126 A CB 1.187 20.234 19.000 0.078 0.000 1.251 126 A HN 0.707 nan 8.150 nan 0.000 0.409 127 E N 0.495 120.603 120.200 -0.153 0.000 2.416 127 E HA 0.649 4.999 4.350 -0.000 0.000 0.273 127 E C -1.472 175.074 176.600 -0.090 0.000 0.935 127 E CA -0.949 55.417 56.400 -0.057 0.000 0.784 127 E CB 2.723 32.449 29.700 0.043 0.000 1.301 127 E HN 0.386 nan 8.360 nan 0.000 0.454 128 V N 2.484 122.391 119.914 -0.011 0.000 2.531 128 V HA 0.431 4.551 4.120 -0.000 0.000 0.301 128 V C -0.450 175.702 176.094 0.097 0.000 1.034 128 V CA -0.586 61.713 62.300 -0.002 0.000 0.865 128 V CB 1.385 33.199 31.823 -0.015 0.000 0.995 128 V HN 0.515 nan 8.190 nan 0.000 0.424 129 I N 4.474 125.095 120.570 0.085 0.000 2.354 129 I HA 0.518 4.688 4.170 -0.000 0.000 0.292 129 I C -0.135 176.041 176.117 0.099 0.000 0.989 129 I CA -0.287 61.080 61.300 0.113 0.000 1.188 129 I CB 1.659 39.689 38.000 0.049 0.000 1.342 129 I HN 0.621 nan 8.210 nan 0.000 0.457 130 E N 8.058 128.336 120.200 0.130 0.000 2.222 130 E HA 0.565 4.915 4.350 -0.000 0.000 0.267 130 E C -2.010 174.701 176.600 0.186 0.000 0.884 130 E CA -0.733 55.773 56.400 0.176 0.000 0.764 130 E CB 2.172 31.994 29.700 0.204 0.000 1.169 130 E HN 0.451 nan 8.360 nan 0.000 0.413 131 L N 4.150 125.467 121.223 0.157 0.000 2.406 131 L HA 0.479 4.819 4.340 -0.000 0.000 0.272 131 L C -0.819 176.071 176.870 0.033 0.000 0.980 131 L CA -0.504 54.404 54.840 0.113 0.000 0.831 131 L CB 1.735 43.806 42.059 0.019 0.000 1.253 131 L HN 0.546 nan 8.230 nan 0.000 0.406 132 H N -1.235 117.896 119.070 0.102 0.000 2.946 132 H HA 0.528 5.084 4.556 -0.000 0.000 0.365 132 H C -0.692 174.640 175.328 0.007 0.000 1.197 132 H CA -0.943 55.153 56.048 0.080 0.000 1.131 132 H CB 1.236 30.955 29.762 -0.072 0.000 1.849 132 H HN 0.722 nan 8.280 nan 0.000 0.555 133 H N 0.024 119.244 119.070 0.250 0.000 2.929 133 H HA 0.053 4.609 4.556 -0.000 0.000 0.358 133 H C -1.970 173.392 175.328 0.057 0.000 1.111 133 H CA -1.490 54.648 56.048 0.149 0.000 1.409 133 H CB 0.215 30.105 29.762 0.214 0.000 1.373 133 H HN 0.377 nan 8.280 nan 0.000 0.610 134 P HA -0.088 nan 4.420 nan 0.000 0.252 134 P C 0.039 177.177 177.300 -0.270 0.000 1.265 134 P CA 0.951 63.927 63.100 -0.206 0.000 0.775 134 P CB 0.091 31.655 31.700 -0.227 0.000 1.128 135 H N -1.303 117.910 119.070 0.238 0.000 2.622 135 H HA 0.187 4.743 4.556 -0.000 0.000 0.269 135 H C 0.790 176.207 175.328 0.148 0.000 0.977 135 H CA -0.207 55.984 56.048 0.239 0.000 1.179 135 H CB 0.522 30.481 29.762 0.327 0.000 1.458 135 H HN 0.202 nan 8.280 nan 0.000 0.531 136 K N 1.564 121.942 120.400 -0.037 0.000 2.416 136 K HA 0.211 4.531 4.320 -0.000 0.000 0.283 136 K C 1.020 177.598 176.600 -0.037 0.000 1.037 136 K CA 0.063 56.294 56.287 -0.094 0.000 0.995 136 K CB 0.838 33.120 32.500 -0.364 0.000 0.938 136 K HN 0.092 nan 8.250 nan 0.000 0.475 137 A N 4.217 127.043 122.820 0.008 0.000 1.970 137 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 137 A C 0.140 177.706 177.584 -0.031 0.000 1.170 137 A CA 1.135 53.177 52.037 0.010 0.000 0.645 137 A CB -0.198 18.831 19.000 0.048 0.000 0.816 137 A HN 0.892 nan 8.150 nan 0.000 0.447 138 D N -0.761 119.599 120.400 -0.067 0.000 2.192 138 D HA 0.589 5.229 4.640 -0.000 0.000 0.246 138 D C -0.673 175.568 176.300 -0.097 0.000 1.042 138 D CA -0.062 53.891 54.000 -0.078 0.000 0.847 138 D CB 1.755 42.500 40.800 -0.090 0.000 1.186 138 D HN 0.187 nan 8.370 nan 0.000 0.461 139 A N 2.734 125.512 122.820 -0.070 0.000 2.427 139 A HA 0.632 4.952 4.320 -0.000 0.000 0.298 139 A C -2.550 175.006 177.584 -0.046 0.000 1.036 139 A CA -1.039 50.960 52.037 -0.063 0.000 0.701 139 A CB 1.209 20.183 19.000 -0.043 0.000 1.250 139 A HN 0.583 nan 8.150 nan 0.000 0.412 140 P HA 0.430 nan 4.420 nan 0.000 0.276 140 P C 0.343 177.603 177.300 -0.067 0.000 1.261 140 P CA -0.237 62.839 63.100 -0.040 0.000 0.800 140 P CB 0.647 32.335 31.700 -0.021 0.000 1.066 141 S N -1.160 114.486 115.700 -0.090 0.000 2.576 141 S HA 0.171 4.641 4.470 -0.000 0.000 0.272 141 S C 1.595 176.173 174.600 -0.036 0.000 1.352 141 S CA 0.021 58.143 58.200 -0.129 0.000 1.021 141 S CB 0.067 63.165 63.200 -0.171 0.000 0.887 141 S HN 0.669 nan 8.310 nan 0.000 0.542 142 G N 0.684 109.471 108.800 -0.022 0.000 2.408 142 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 142 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 142 G C 1.272 176.196 174.900 0.040 0.000 1.150 142 G CA 0.999 46.108 45.100 0.015 0.000 0.776 142 G HN 0.748 nan 8.290 nan 0.000 0.542 143 T N 1.855 116.444 114.554 0.057 0.000 2.665 143 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 143 T C 2.815 177.556 174.700 0.068 0.000 1.035 143 T CA 1.778 63.922 62.100 0.073 0.000 1.151 143 T CB -0.461 68.480 68.868 0.122 0.000 0.862 143 T HN 0.379 nan 8.240 nan 0.000 0.438 144 A N 1.491 124.358 122.820 0.078 0.000 1.877 144 A HA 0.114 4.434 4.320 -0.000 0.000 0.216 144 A C 2.681 180.286 177.584 0.036 0.000 1.186 144 A CA 2.015 54.090 52.037 0.064 0.000 0.620 144 A CB -1.229 17.813 19.000 0.070 0.000 0.822 144 A HN 0.526 nan 8.150 nan 0.000 0.443 145 A N -0.174 122.661 122.820 0.026 0.000 1.902 145 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 145 A C 2.230 179.833 177.584 0.031 0.000 1.181 145 A CA 2.024 54.072 52.037 0.019 0.000 0.623 145 A CB -0.501 18.507 19.000 0.013 0.000 0.818 145 A HN 0.587 nan 8.150 nan 0.000 0.443 146 R N -0.648 119.876 120.500 0.040 0.000 2.096 146 R HA -0.108 4.231 4.340 -0.000 0.000 0.235 146 R C 2.001 178.326 176.300 0.043 0.000 1.127 146 R CA 2.183 58.309 56.100 0.045 0.000 0.968 146 R CB -0.748 29.579 30.300 0.045 0.000 0.861 146 R HN 0.449 nan 8.270 nan 0.000 0.440 147 T N 0.257 114.837 114.554 0.043 0.000 2.821 147 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 147 T C 1.815 176.545 174.700 0.050 0.000 1.046 147 T CA 1.218 63.348 62.100 0.050 0.000 1.139 147 T CB -0.268 68.628 68.868 0.047 0.000 0.871 147 T HN 0.465 nan 8.240 nan 0.000 0.454 148 A N 1.906 124.746 122.820 0.034 0.000 1.930 148 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 148 A C 2.310 179.919 177.584 0.041 0.000 1.175 148 A CA 1.052 53.106 52.037 0.029 0.000 0.627 148 A CB -0.272 18.733 19.000 0.008 0.000 0.815 148 A HN 0.225 nan 8.150 nan 0.000 0.443 149 K N 0.001 120.425 120.400 0.040 0.000 2.032 149 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 149 K C 1.920 178.551 176.600 0.052 0.000 1.048 149 K CA 1.375 57.687 56.287 0.042 0.000 0.927 149 K CB -0.786 31.738 32.500 0.041 0.000 0.712 149 K HN 0.545 nan 8.250 nan 0.000 0.441 150 L N 0.599 121.859 121.223 0.061 0.000 2.042 150 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 150 L C 2.523 179.450 176.870 0.095 0.000 1.076 150 L CA 1.087 55.971 54.840 0.074 0.000 0.749 150 L CB -0.442 41.666 42.059 0.082 0.000 0.893 150 L HN 0.102 nan 8.230 nan 0.000 0.432 151 I N -0.323 120.316 120.570 0.116 0.000 2.226 151 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 151 I C 2.802 178.992 176.117 0.122 0.000 1.100 151 I CA 1.135 62.532 61.300 0.162 0.000 1.374 151 I CB -0.448 37.669 38.000 0.196 0.000 1.057 151 I HN 0.202 nan 8.210 nan 0.000 0.413 152 A N 0.834 123.706 122.820 0.087 0.000 1.877 152 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 152 A C 2.220 179.836 177.584 0.054 0.000 1.186 152 A CA 2.225 54.301 52.037 0.065 0.000 0.620 152 A CB -0.667 18.361 19.000 0.047 0.000 0.822 152 A HN 0.497 nan 8.150 nan 0.000 0.443 153 E N 0.473 120.704 120.200 0.050 0.000 2.153 153 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 153 E C 1.724 178.347 176.600 0.039 0.000 0.988 153 E CA 1.623 58.046 56.400 0.039 0.000 0.811 153 E CB -0.463 29.259 29.700 0.037 0.000 0.746 153 E HN 0.447 nan 8.360 nan 0.000 0.466 154 A N 0.484 123.336 122.820 0.054 0.000 2.119 154 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 154 A C 1.770 179.371 177.584 0.028 0.000 1.153 154 A CA 0.951 53.015 52.037 0.045 0.000 0.692 154 A CB -0.212 18.828 19.000 0.067 0.000 0.799 154 A HN 0.232 nan 8.150 nan 0.000 0.458 155 R N -0.518 120.007 120.500 0.042 0.000 2.468 155 R HA 0.167 4.507 4.340 -0.000 0.000 0.280 155 R C -0.102 176.208 176.300 0.017 0.000 0.963 155 R CA -0.318 55.800 56.100 0.030 0.000 1.083 155 R CB 0.071 30.410 30.300 0.064 0.000 1.200 155 R HN 0.225 nan 8.270 nan 0.000 0.541 156 K N 0.714 121.123 120.400 0.014 0.000 2.530 156 K HA -0.050 4.270 4.320 -0.000 0.000 0.280 156 K C 1.064 177.663 176.600 -0.002 0.000 1.004 156 K CA 1.529 57.821 56.287 0.008 0.000 1.071 156 K CB 0.287 32.791 32.500 0.006 0.000 0.876 156 K HN 0.381 nan 8.250 nan 0.000 0.487 157 G N 2.393 111.193 108.800 -0.001 0.000 2.195 157 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 157 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 157 G C -0.055 174.839 174.900 -0.009 0.000 0.984 157 G CA 0.028 45.124 45.100 -0.008 0.000 0.633 157 G HN 0.437 nan 8.290 nan 0.000 0.525 158 L N 1.786 123.006 121.223 -0.004 0.000 2.352 158 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 158 L C -1.224 175.653 176.870 0.012 0.000 1.034 158 L CA -2.148 52.691 54.840 -0.001 0.000 0.806 158 L CB 0.943 43.001 42.059 -0.001 0.000 1.244 158 L HN -0.004 nan 8.230 nan 0.000 0.447 159 P HA 0.305 nan 4.420 nan 0.000 0.274 159 P C -2.625 174.694 177.300 0.032 0.000 1.256 159 P CA -1.026 62.086 63.100 0.020 0.000 0.795 159 P CB -0.475 31.236 31.700 0.018 0.000 1.038 160 P HA 0.176 nan 4.420 nan 0.000 0.274 160 P C -0.317 177.012 177.300 0.048 0.000 1.256 160 P CA -0.370 62.754 63.100 0.039 0.000 0.795 160 P CB 0.142 31.860 31.700 0.030 0.000 1.038 161 N N 1.479 120.211 118.700 0.055 0.000 2.412 161 N HA 0.077 4.817 4.740 -0.000 0.000 0.254 161 N C -2.076 173.464 175.510 0.050 0.000 1.232 161 N CA -0.591 52.496 53.050 0.062 0.000 0.880 161 N CB -0.837 37.686 38.487 0.059 0.000 1.076 161 N HN 0.337 nan 8.380 nan 0.000 0.458 162 P HA 0.209 nan 4.420 nan 0.000 0.282 162 P C -0.968 176.356 177.300 0.040 0.000 1.262 162 P CA -0.072 63.053 63.100 0.043 0.000 0.773 162 P CB 0.840 32.567 31.700 0.045 0.000 0.879 163 D N 2.163 122.583 120.400 0.033 0.000 2.763 163 D HA 0.370 5.010 4.640 -0.000 0.000 0.235 163 D C -0.075 176.240 176.300 0.024 0.000 1.334 163 D CA -0.673 53.346 54.000 0.030 0.000 0.950 163 D CB 1.442 42.261 40.800 0.031 0.000 1.433 163 D HN 0.219 nan 8.370 nan 0.000 0.580 164 A N 2.858 125.692 122.820 0.023 0.000 2.370 164 A HA 0.219 4.539 4.320 -0.000 0.000 0.238 164 A C 0.763 178.358 177.584 0.017 0.000 1.289 164 A CA -0.079 51.969 52.037 0.019 0.000 0.885 164 A CB -0.308 18.703 19.000 0.017 0.000 0.961 164 A HN 0.452 nan 8.150 nan 0.000 0.499 165 T N 1.478 116.043 114.554 0.019 0.000 2.871 165 T HA 0.184 4.534 4.350 -0.000 0.000 0.296 165 T C 1.477 176.185 174.700 0.015 0.000 0.998 165 T CA 0.962 63.072 62.100 0.018 0.000 1.162 165 T CB 0.649 69.529 68.868 0.021 0.000 0.947 165 T HN 0.632 nan 8.240 nan 0.000 0.536 166 S N 1.369 117.076 115.700 0.013 0.000 2.613 166 S HA 0.161 4.631 4.470 -0.000 0.000 0.235 166 S C 0.702 175.308 174.600 0.010 0.000 1.073 166 S CA -0.266 57.940 58.200 0.011 0.000 0.899 166 S CB 0.395 63.601 63.200 0.009 0.000 0.818 166 S HN 0.721 nan 8.310 nan 0.000 0.484 167 T N 0.926 115.485 114.554 0.010 0.000 2.886 167 T HA 0.765 5.115 4.350 -0.000 0.000 0.292 167 T C -0.743 173.964 174.700 0.010 0.000 1.012 167 T CA -0.298 61.808 62.100 0.009 0.000 0.982 167 T CB 1.743 70.616 68.868 0.007 0.000 1.018 167 T HN 0.629 nan 8.240 nan 0.000 0.451 168 S N 2.375 118.082 115.700 0.011 0.000 2.552 168 S HA 0.577 5.047 4.470 -0.000 0.000 0.272 168 S C -1.195 173.412 174.600 0.011 0.000 1.150 168 S CA -1.122 57.085 58.200 0.013 0.000 0.849 168 S CB 0.906 64.116 63.200 0.017 0.000 1.113 168 S HN 0.805 nan 8.310 nan 0.000 0.458 169 L N 2.290 123.520 121.223 0.012 0.000 2.426 169 L HA 0.397 4.737 4.340 -0.000 0.000 0.271 169 L C -2.035 174.843 176.870 0.014 0.000 1.169 169 L CA -1.852 52.995 54.840 0.011 0.000 0.836 169 L CB 0.107 42.172 42.059 0.011 0.000 1.112 169 L HN 0.548 nan 8.230 nan 0.000 0.465 170 P HA 0.055 nan 4.420 nan 0.000 0.265 170 P C 0.753 178.062 177.300 0.015 0.000 1.193 170 P CA 0.616 63.723 63.100 0.011 0.000 0.765 170 P CB 0.771 32.475 31.700 0.007 0.000 0.823 171 G N 2.560 111.370 108.800 0.016 0.000 2.253 171 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.251 171 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.251 171 G C 1.251 176.179 174.900 0.047 0.000 0.998 171 G CA 0.582 45.696 45.100 0.023 0.000 0.621 171 G HN 0.684 nan 8.290 nan 0.000 0.524 172 A N 0.184 123.032 122.820 0.046 0.000 1.948 172 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 172 A C 2.150 179.805 177.584 0.117 0.000 1.177 172 A CA 2.108 54.183 52.037 0.063 0.000 0.636 172 A CB -0.323 18.700 19.000 0.039 0.000 0.815 172 A HN 0.367 nan 8.150 nan 0.000 0.449 173 R N -0.352 120.207 120.500 0.099 0.000 2.320 173 R HA 0.232 4.572 4.340 -0.000 0.000 0.211 173 R C 1.071 177.412 176.300 0.067 0.000 0.931 173 R CA 0.657 56.839 56.100 0.136 0.000 1.071 173 R CB -1.295 29.045 30.300 0.066 0.000 1.025 173 R HN 0.770 nan 8.270 nan 0.000 0.495 174 G N 0.229 109.039 108.800 0.015 0.000 2.725 174 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 174 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 174 G C -0.638 174.163 174.900 -0.165 0.000 1.357 174 G CA -0.427 44.539 45.100 -0.223 0.000 0.866 174 G HN 0.432 nan 8.290 nan 0.000 0.548 175 A N -0.184 122.523 122.820 -0.189 0.000 2.327 175 A HA 0.588 4.908 4.320 -0.000 0.000 0.283 175 A C 0.222 177.740 177.584 -0.110 0.000 1.127 175 A CA 0.555 52.525 52.037 -0.111 0.000 0.810 175 A CB 0.926 19.876 19.000 -0.084 0.000 1.066 175 A HN 0.949 nan 8.150 nan 0.000 0.492 176 D N 2.136 122.497 120.400 -0.066 0.000 2.316 176 D HA 0.351 4.991 4.640 -0.000 0.000 0.245 176 D C -1.102 175.176 176.300 -0.036 0.000 1.171 176 D CA 0.103 54.074 54.000 -0.049 0.000 0.856 176 D CB 1.104 41.886 40.800 -0.029 0.000 1.090 176 D HN 0.088 nan 8.370 nan 0.000 0.476 177 V N 4.647 124.542 119.914 -0.032 0.000 2.289 177 V HA 0.125 4.245 4.120 -0.000 0.000 0.272 177 V C -0.297 175.795 176.094 -0.003 0.000 1.026 177 V CA -0.711 61.579 62.300 -0.017 0.000 0.807 177 V CB 1.042 32.855 31.823 -0.018 0.000 1.044 177 V HN 0.617 nan 8.190 nan 0.000 0.443 178 D N 4.139 124.540 120.400 0.002 0.000 2.772 178 D HA -0.179 4.461 4.640 -0.000 0.000 0.233 178 D C 1.371 177.678 176.300 0.013 0.000 1.143 178 D CA 1.929 55.935 54.000 0.011 0.000 0.700 178 D CB -1.139 39.672 40.800 0.019 0.000 1.076 178 D HN 1.274 nan 8.370 nan 0.000 0.430 179 G N -1.310 107.493 108.800 0.006 0.000 2.162 179 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 179 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 179 G C 0.200 175.107 174.900 0.011 0.000 0.976 179 G CA 0.282 45.388 45.100 0.010 0.000 0.655 179 G HN 0.478 nan 8.290 nan 0.000 0.533 180 I N 1.330 121.901 120.570 0.002 0.000 2.362 180 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 180 I C -2.290 173.803 176.117 -0.040 0.000 0.994 180 I CA -3.096 58.201 61.300 -0.004 0.000 1.158 180 I CB 1.420 39.424 38.000 0.006 0.000 1.315 180 I HN -0.183 nan 8.210 nan 0.000 0.451 181 P HA 0.199 nan 4.420 nan 0.000 0.271 181 P C -0.640 176.532 177.300 -0.212 0.000 1.216 181 P CA -0.108 62.906 63.100 -0.143 0.000 0.771 181 P CB 0.844 32.489 31.700 -0.092 0.000 0.864 182 V N 4.614 124.341 119.914 -0.312 0.000 2.531 182 V HA 0.312 4.432 4.120 -0.000 0.000 0.301 182 V C -0.164 175.705 176.094 -0.374 0.000 1.034 182 V CA -0.560 61.598 62.300 -0.238 0.000 0.865 182 V CB 1.297 33.060 31.823 -0.101 0.000 0.995 182 V HN 0.582 nan 8.190 nan 0.000 0.424 183 H N 3.275 122.347 119.070 0.002 0.000 2.481 183 H HA 0.707 5.263 4.556 -0.000 0.000 0.333 183 H C -0.135 175.205 175.328 0.020 0.000 1.066 183 H CA -0.416 55.636 56.048 0.006 0.000 1.209 183 H CB 2.253 32.015 29.762 -0.000 0.000 1.445 183 H HN 0.746 nan 8.280 nan 0.000 0.488 184 A N 3.922 126.809 122.820 0.112 0.000 2.258 184 A HA 0.455 4.775 4.320 -0.000 0.000 0.316 184 A C -0.199 177.432 177.584 0.080 0.000 1.279 184 A CA -0.625 51.465 52.037 0.089 0.000 0.876 184 A CB 0.538 19.562 19.000 0.040 0.000 1.170 184 A HN 0.439 nan 8.150 nan 0.000 0.520 185 V N 4.343 124.311 119.914 0.089 0.000 2.394 185 V HA 0.448 4.568 4.120 -0.000 0.000 0.282 185 V C -0.152 175.976 176.094 0.057 0.000 1.031 185 V CA -0.601 61.733 62.300 0.056 0.000 0.881 185 V CB 1.316 33.162 31.823 0.038 0.000 0.982 185 V HN 0.819 nan 8.190 nan 0.000 0.451 186 R N 4.818 125.332 120.500 0.024 0.000 2.310 186 R HA 0.603 4.943 4.340 -0.000 0.000 0.316 186 R C -1.382 174.915 176.300 -0.005 0.000 1.004 186 R CA -0.559 55.544 56.100 0.005 0.000 0.900 186 R CB 1.546 31.830 30.300 -0.026 0.000 1.152 186 R HN 0.538 nan 8.270 nan 0.000 0.513 187 L N 1.315 122.543 121.223 0.008 0.000 2.408 187 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 187 L C -0.310 176.571 176.870 0.018 0.000 0.986 187 L CA -0.499 54.342 54.840 0.001 0.000 0.820 187 L CB 2.038 44.091 42.059 -0.010 0.000 1.303 187 L HN 0.729 nan 8.230 nan 0.000 0.411 188 A N 2.843 125.666 122.820 0.005 0.000 2.540 188 A HA 0.461 4.781 4.320 -0.000 0.000 0.239 188 A C 1.294 178.901 177.584 0.039 0.000 1.061 188 A CA 0.876 52.927 52.037 0.024 0.000 0.758 188 A CB -0.415 18.592 19.000 0.012 0.000 0.991 188 A HN 1.759 nan 8.150 nan 0.000 0.502 189 G N 0.867 109.710 108.800 0.070 0.000 2.258 189 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.233 189 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.233 189 G C 0.215 175.168 174.900 0.088 0.000 1.006 189 G CA 0.235 45.372 45.100 0.062 0.000 0.620 189 G HN 0.797 nan 8.290 nan 0.000 0.511 190 L N 0.344 121.637 121.223 0.117 0.000 2.439 190 L HA 0.620 4.960 4.340 -0.000 0.000 0.259 190 L C 1.657 178.728 176.870 0.335 0.000 1.129 190 L CA -0.643 54.326 54.840 0.214 0.000 0.803 190 L CB 1.391 43.531 42.059 0.136 0.000 1.161 190 L HN 0.007 nan 8.230 nan 0.000 0.462 191 V N -0.002 120.173 119.914 0.436 0.000 3.430 191 V HA 0.443 4.563 4.120 -0.000 0.000 0.211 191 V C 0.033 176.228 176.094 0.167 0.000 1.173 191 V CA 0.445 62.889 62.300 0.239 0.000 1.310 191 V CB 0.707 32.568 31.823 0.064 0.000 1.361 191 V HN 0.766 nan 8.190 nan 0.000 0.512 192 A N 0.376 122.967 122.820 -0.381 0.000 2.466 192 A HA 0.735 5.055 4.320 -0.000 0.000 0.284 192 A C -1.107 175.967 177.584 -0.849 0.000 1.049 192 A CA -0.371 51.366 52.037 -0.500 0.000 0.760 192 A CB 0.651 19.712 19.000 0.101 0.000 1.274 192 A HN 0.605 nan 8.150 nan 0.000 0.412 193 H N 0.945 119.778 119.070 -0.395 0.000 2.930 193 H HA 0.611 5.167 4.556 -0.000 0.000 0.371 193 H C -1.119 174.165 175.328 -0.073 0.000 1.169 193 H CA -0.492 55.454 56.048 -0.169 0.000 1.157 193 H CB 2.244 31.920 29.762 -0.143 0.000 1.789 193 H HN 0.761 nan 8.280 nan 0.000 0.547 194 Q N 1.460 121.345 119.800 0.143 0.000 2.309 194 Q HA 0.318 4.658 4.340 -0.000 0.000 0.273 194 Q C -1.566 174.498 176.000 0.107 0.000 1.040 194 Q CA -0.538 55.347 55.803 0.137 0.000 0.834 194 Q CB 2.960 31.797 28.738 0.165 0.000 1.345 194 Q HN 0.690 nan 8.270 nan 0.000 0.414 195 E N 1.890 122.130 120.200 0.067 0.000 2.199 195 E HA 0.453 4.803 4.350 -0.000 0.000 0.265 195 E C -1.470 175.119 176.600 -0.018 0.000 0.882 195 E CA -0.682 55.735 56.400 0.029 0.000 0.759 195 E CB 2.298 32.003 29.700 0.008 0.000 1.148 195 E HN 0.347 nan 8.360 nan 0.000 0.412 196 V N 4.620 124.501 119.914 -0.055 0.000 2.370 196 V HA 0.312 4.432 4.120 -0.000 0.000 0.283 196 V C -0.784 175.117 176.094 -0.322 0.000 1.023 196 V CA -0.780 61.399 62.300 -0.202 0.000 0.857 196 V CB 1.030 32.746 31.823 -0.179 0.000 0.985 196 V HN 0.486 nan 8.190 nan 0.000 0.443 197 L N 6.057 127.026 121.223 -0.424 0.000 2.305 197 L HA 0.602 4.942 4.340 -0.000 0.000 0.284 197 L C -0.566 175.970 176.870 -0.558 0.000 1.013 197 L CA -0.085 54.536 54.840 -0.366 0.000 0.819 197 L CB 0.943 42.891 42.059 -0.185 0.000 1.227 197 L HN 0.415 nan 8.230 nan 0.000 0.417 198 F N 1.140 120.916 119.950 -0.290 0.000 2.469 198 F HA 0.802 5.329 4.527 -0.000 0.000 0.332 198 F C 0.817 176.353 175.800 -0.441 0.000 1.103 198 F CA -0.641 57.067 58.000 -0.487 0.000 0.979 198 F CB 2.362 40.678 39.000 -1.141 0.000 1.137 198 F HN 0.490 nan 8.300 nan 0.000 0.463 199 G N 0.757 109.608 108.800 0.085 0.000 2.667 199 G HA2 0.573 4.533 3.960 -0.000 0.000 0.298 199 G HA3 0.573 4.533 3.960 -0.000 0.000 0.298 199 G C -1.539 173.617 174.900 0.426 0.000 1.377 199 G CA -0.579 44.648 45.100 0.212 0.000 0.964 199 G HN 0.674 nan 8.290 nan 0.000 0.493 200 T N -0.765 114.033 114.554 0.407 0.000 2.647 200 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 200 T C -0.949 173.851 174.700 0.168 0.000 1.126 200 T CA -0.442 61.821 62.100 0.272 0.000 1.040 200 T CB 1.612 70.610 68.868 0.216 0.000 1.472 200 T HN 0.611 nan 8.240 nan 0.000 0.500 201 E N 0.639 120.902 120.200 0.104 0.000 2.603 201 E HA 0.340 4.690 4.350 -0.000 0.000 0.242 201 E C 1.193 177.835 176.600 0.071 0.000 1.083 201 E CA 1.693 58.136 56.400 0.072 0.000 0.950 201 E CB -0.822 28.905 29.700 0.045 0.000 0.952 201 E HN 1.150 nan 8.360 nan 0.000 0.498 202 G N 3.655 112.495 108.800 0.066 0.000 2.155 202 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 202 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 202 G C -0.138 174.803 174.900 0.069 0.000 0.983 202 G CA 0.678 45.812 45.100 0.056 0.000 0.676 202 G HN 0.749 nan 8.290 nan 0.000 0.528 203 E N -1.646 118.616 120.200 0.103 0.000 2.407 203 E HA 0.707 5.057 4.350 -0.000 0.000 0.279 203 E C -0.572 176.122 176.600 0.157 0.000 1.012 203 E CA -0.519 55.953 56.400 0.120 0.000 0.800 203 E CB 1.297 31.078 29.700 0.136 0.000 1.276 203 E HN 0.691 nan 8.360 nan 0.000 0.452 204 T N -0.443 114.177 114.554 0.110 0.000 2.900 204 T HA 0.556 4.906 4.350 -0.000 0.000 0.303 204 T C -0.880 173.821 174.700 0.002 0.000 1.142 204 T CA -0.955 61.174 62.100 0.048 0.000 1.007 204 T CB 1.377 70.252 68.868 0.011 0.000 1.156 204 T HN 0.504 nan 8.240 nan 0.000 0.490 205 L N 1.885 123.030 121.223 -0.129 0.000 2.333 205 L HA 0.651 4.991 4.340 -0.000 0.000 0.280 205 L C -0.954 175.898 176.870 -0.030 0.000 1.004 205 L CA -0.492 54.302 54.840 -0.078 0.000 0.820 205 L CB 1.939 43.891 42.059 -0.178 0.000 1.247 205 L HN 0.973 nan 8.230 nan 0.000 0.416 206 T N 5.491 120.048 114.554 0.005 0.000 2.812 206 T HA 0.535 4.885 4.350 -0.000 0.000 0.282 206 T C -0.358 174.376 174.700 0.056 0.000 0.990 206 T CA -0.260 61.842 62.100 0.004 0.000 0.960 206 T CB 1.576 70.438 68.868 -0.010 0.000 0.948 206 T HN 0.318 nan 8.240 nan 0.000 0.438 207 I N 3.125 123.745 120.570 0.084 0.000 2.328 207 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 207 I C 0.338 176.524 176.117 0.115 0.000 1.012 207 I CA -0.457 60.929 61.300 0.143 0.000 1.195 207 I CB 1.005 39.146 38.000 0.236 0.000 1.350 207 I HN 0.292 nan 8.210 nan 0.000 0.464 208 R N 5.722 126.290 120.500 0.114 0.000 2.494 208 R HA 0.422 4.762 4.340 -0.000 0.000 0.305 208 R C -1.187 175.201 176.300 0.146 0.000 0.959 208 R CA -0.602 55.560 56.100 0.104 0.000 0.864 208 R CB 1.084 31.419 30.300 0.059 0.000 1.159 208 R HN 0.660 nan 8.270 nan 0.000 0.446 209 H N 3.713 122.817 119.070 0.056 0.000 2.495 209 H HA 0.312 4.868 4.556 -0.000 0.000 0.348 209 H C -1.464 173.886 175.328 0.037 0.000 1.113 209 H CA -0.553 55.519 56.048 0.039 0.000 1.195 209 H CB 1.793 31.570 29.762 0.026 0.000 1.521 209 H HN 0.652 nan 8.280 nan 0.000 0.509 210 D N 3.602 123.574 120.400 -0.714 0.000 2.549 210 D HA 0.109 4.748 4.640 -0.000 0.000 0.251 210 D C -0.761 175.112 176.300 -0.712 0.000 1.153 210 D CA -0.449 53.263 54.000 -0.481 0.000 0.861 210 D CB 2.136 42.898 40.800 -0.064 0.000 1.207 210 D HN 0.329 nan 8.370 nan 0.000 0.543 211 S N 2.240 117.510 115.700 -0.717 0.000 2.415 211 S HA 0.157 4.627 4.470 -0.000 0.000 0.313 211 S C 1.432 175.805 174.600 -0.379 0.000 1.067 211 S CA -0.468 57.437 58.200 -0.492 0.000 1.099 211 S CB 0.505 63.463 63.200 -0.403 0.000 0.991 211 S HN 0.309 nan 8.310 nan 0.000 0.491 212 L N 2.398 123.500 121.223 -0.201 0.000 2.395 212 L HA 0.263 4.603 4.340 -0.000 0.000 0.218 212 L C 1.028 177.860 176.870 -0.063 0.000 1.130 212 L CA 0.992 55.796 54.840 -0.059 0.000 0.826 212 L CB 0.067 42.108 42.059 -0.030 0.000 0.941 212 L HN 0.524 nan 8.230 nan 0.000 0.451 213 D N -1.727 118.600 120.400 -0.122 0.000 2.753 213 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 213 D C 0.270 176.492 176.300 -0.129 0.000 1.213 213 D CA -0.518 53.429 54.000 -0.088 0.000 0.833 213 D CB 1.590 42.347 40.800 -0.071 0.000 1.607 213 D HN -0.171 nan 8.370 nan 0.000 0.463 214 R N -0.056 120.426 120.500 -0.030 0.000 2.316 214 R HA -0.024 4.316 4.340 -0.000 0.000 0.202 214 R C 1.800 178.111 176.300 0.018 0.000 1.029 214 R CA 1.333 57.477 56.100 0.074 0.000 1.018 214 R CB -0.048 30.321 30.300 0.115 0.000 0.888 214 R HN 0.494 nan 8.270 nan 0.000 0.471 215 T N -1.597 112.925 114.554 -0.053 0.000 2.962 215 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 215 T C 1.953 176.597 174.700 -0.094 0.000 1.088 215 T CA 1.226 63.297 62.100 -0.047 0.000 1.127 215 T CB -0.203 68.639 68.868 -0.044 0.000 0.883 215 T HN 0.248 nan 8.240 nan 0.000 0.493 216 S N 1.273 116.829 115.700 -0.239 0.000 2.440 216 S HA -0.053 4.417 4.470 -0.000 0.000 0.238 216 S C 1.482 175.900 174.600 -0.303 0.000 1.010 216 S CA 0.552 58.557 58.200 -0.325 0.000 0.972 216 S CB -1.145 61.758 63.200 -0.496 0.000 0.774 216 S HN 0.632 nan 8.310 nan 0.000 0.501 217 F N 0.814 120.791 119.950 0.044 0.000 2.789 217 F HA 0.255 4.782 4.527 -0.000 0.000 0.300 217 F C 2.178 178.004 175.800 0.044 0.000 1.132 217 F CA -0.194 57.858 58.000 0.087 0.000 1.404 217 F CB -0.130 38.896 39.000 0.043 0.000 1.114 217 F HN 0.070 nan 8.300 nan 0.000 0.584 218 V N 1.144 121.137 119.914 0.132 0.000 2.307 218 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 218 V C -0.312 175.824 176.094 0.069 0.000 1.045 218 V CA 1.709 64.051 62.300 0.070 0.000 1.024 218 V CB -1.630 30.211 31.823 0.030 0.000 0.651 218 V HN 0.159 nan 8.190 nan 0.000 0.449 219 P HA -0.136 nan 4.420 nan 0.000 0.215 219 P C 1.751 179.116 177.300 0.109 0.000 1.157 219 P CA 1.995 65.136 63.100 0.069 0.000 0.868 219 P CB -0.366 31.366 31.700 0.053 0.000 0.788 220 G N -0.314 108.593 108.800 0.178 0.000 2.421 220 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 220 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 220 G C 1.654 176.741 174.900 0.311 0.000 1.171 220 G CA 0.843 46.120 45.100 0.295 0.000 0.775 220 G HN 0.157 nan 8.290 nan 0.000 0.543 221 V N 1.090 121.063 119.914 0.098 0.000 2.295 221 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 221 V C 2.903 178.973 176.094 -0.040 0.000 1.049 221 V CA 1.392 63.563 62.300 -0.215 0.000 1.024 221 V CB -0.460 31.182 31.823 -0.302 0.000 0.648 221 V HN 0.323 nan 8.190 nan 0.000 0.447 222 L N -0.563 120.666 121.223 0.009 0.000 2.131 222 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 222 L C 2.501 179.394 176.870 0.038 0.000 1.092 222 L CA 1.399 56.252 54.840 0.021 0.000 0.759 222 L CB -0.680 41.393 42.059 0.024 0.000 0.903 222 L HN 0.395 nan 8.230 nan 0.000 0.435 223 L N 0.522 121.782 121.223 0.062 0.000 2.017 223 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 223 L C 2.637 179.547 176.870 0.066 0.000 1.073 223 L CA 2.073 56.951 54.840 0.063 0.000 0.745 223 L CB -0.617 41.489 42.059 0.080 0.000 0.894 223 L HN 0.100 nan 8.230 nan 0.000 0.432 224 A N -0.938 121.944 122.820 0.103 0.000 1.898 224 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 224 A C 2.273 179.889 177.584 0.053 0.000 1.181 224 A CA 1.782 53.883 52.037 0.107 0.000 0.620 224 A CB -1.140 17.998 19.000 0.230 0.000 0.819 224 A HN 0.326 nan 8.150 nan 0.000 0.442 225 V N -0.018 119.917 119.914 0.035 0.000 2.332 225 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 225 V C 2.692 178.796 176.094 0.017 0.000 1.055 225 V CA 2.436 64.749 62.300 0.022 0.000 1.038 225 V CB -0.755 31.077 31.823 0.016 0.000 0.651 225 V HN 0.549 nan 8.190 nan 0.000 0.450 226 R N -0.172 120.338 120.500 0.017 0.000 2.090 226 R HA -0.000 4.340 4.340 -0.000 0.000 0.228 226 R C 2.028 178.325 176.300 -0.004 0.000 1.110 226 R CA 1.053 57.160 56.100 0.010 0.000 0.973 226 R CB -0.156 30.153 30.300 0.015 0.000 0.869 226 R HN 0.487 nan 8.270 nan 0.000 0.440 227 R N 0.115 120.612 120.500 -0.005 0.000 2.427 227 R HA 0.108 4.448 4.340 -0.000 0.000 0.262 227 R C 1.425 177.696 176.300 -0.048 0.000 0.943 227 R CA -0.129 55.958 56.100 -0.021 0.000 1.081 227 R CB -0.036 30.260 30.300 -0.008 0.000 1.166 227 R HN 0.100 nan 8.270 nan 0.000 0.534 228 I N 2.168 122.701 120.570 -0.062 0.000 2.143 228 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 228 I C 1.985 177.971 176.117 -0.219 0.000 1.068 228 I CA 1.813 63.044 61.300 -0.115 0.000 1.326 228 I CB -0.122 37.804 38.000 -0.122 0.000 1.028 228 I HN 0.230 nan 8.210 nan 0.000 0.412 229 A N -0.821 121.833 122.820 -0.277 0.000 2.235 229 A HA -0.067 4.253 4.320 -0.000 0.000 0.208 229 A C 2.041 179.547 177.584 -0.130 0.000 1.172 229 A CA 0.772 52.635 52.037 -0.291 0.000 0.786 229 A CB -0.824 18.027 19.000 -0.249 0.000 0.804 229 A HN 0.608 nan 8.150 nan 0.000 0.479 230 E N 0.045 120.190 120.200 -0.092 0.000 2.204 230 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 230 E C 0.087 176.658 176.600 -0.047 0.000 0.989 230 E CA 0.621 56.989 56.400 -0.053 0.000 0.824 230 E CB 0.059 29.736 29.700 -0.038 0.000 0.756 230 E HN 0.611 nan 8.360 nan 0.000 0.477 231 R N 1.496 121.961 120.500 -0.057 0.000 2.407 231 R HA 0.292 4.632 4.340 -0.000 0.000 0.298 231 R C -2.614 173.664 176.300 -0.037 0.000 1.166 231 R CA -1.869 54.207 56.100 -0.041 0.000 1.006 231 R CB 1.119 31.397 30.300 -0.037 0.000 1.145 231 R HN -0.068 nan 8.270 nan 0.000 0.538 232 P HA 0.161 nan 4.420 nan 0.000 0.272 232 P C 0.549 177.858 177.300 0.016 0.000 1.223 232 P CA 0.623 63.729 63.100 0.010 0.000 0.784 232 P CB 1.153 32.867 31.700 0.023 0.000 0.923 233 G N 0.934 109.758 108.800 0.040 0.000 2.512 233 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.210 233 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.210 233 G C -1.542 173.376 174.900 0.029 0.000 1.295 233 G CA -0.302 44.819 45.100 0.036 0.000 0.934 233 G HN 0.729 nan 8.290 nan 0.000 0.554 234 L N 0.599 121.828 121.223 0.010 0.000 2.307 234 L HA 0.801 5.141 4.340 -0.000 0.000 0.282 234 L C 0.345 177.181 176.870 -0.057 0.000 1.051 234 L CA 0.049 54.882 54.840 -0.012 0.000 0.804 234 L CB 1.841 43.894 42.059 -0.010 0.000 1.197 234 L HN 0.816 nan 8.230 nan 0.000 0.431 235 T N 4.368 118.881 114.554 -0.068 0.000 2.840 235 T HA 0.519 4.869 4.350 -0.000 0.000 0.287 235 T C -0.864 173.751 174.700 -0.142 0.000 0.991 235 T CA -0.393 61.649 62.100 -0.097 0.000 0.964 235 T CB 1.466 70.296 68.868 -0.064 0.000 0.954 235 T HN 0.319 nan 8.240 nan 0.000 0.438 236 V N 3.303 123.089 119.914 -0.213 0.000 2.370 236 V HA 0.840 4.960 4.120 -0.000 0.000 0.283 236 V C 0.671 176.642 176.094 -0.205 0.000 1.023 236 V CA 0.110 62.244 62.300 -0.277 0.000 0.857 236 V CB 0.603 32.108 31.823 -0.530 0.000 0.985 236 V HN 1.307 nan 8.190 nan 0.000 0.443 237 G N 3.753 112.440 108.800 -0.189 0.000 2.629 237 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.686 237 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.686 237 G C -0.403 174.392 174.900 -0.175 0.000 1.232 237 G CA -0.230 44.759 45.100 -0.185 0.000 0.803 237 G HN 0.723 nan 8.290 nan 0.000 0.638 238 L N 0.573 121.682 121.223 -0.190 0.000 2.513 238 L HA 0.352 4.692 4.340 -0.000 0.000 0.222 238 L C 2.339 179.154 176.870 -0.092 0.000 1.096 238 L CA 1.777 56.535 54.840 -0.136 0.000 0.857 238 L CB -0.269 41.692 42.059 -0.162 0.000 1.026 238 L HN 0.744 nan 8.230 nan 0.000 0.469 239 E N 0.358 120.496 120.200 -0.103 0.000 2.086 239 E HA -0.249 4.101 4.350 -0.000 0.000 0.205 239 E C -0.691 175.875 176.600 -0.056 0.000 1.027 239 E CA 2.326 58.674 56.400 -0.087 0.000 0.830 239 E CB -1.558 28.105 29.700 -0.062 0.000 0.751 239 E HN 0.369 nan 8.360 nan 0.000 0.456 240 P HA -0.154 nan 4.420 nan 0.000 0.216 240 P C 0.941 178.225 177.300 -0.027 0.000 1.150 240 P CA 1.053 64.133 63.100 -0.034 0.000 0.843 240 P CB 0.096 31.770 31.700 -0.043 0.000 0.787 241 L N -2.090 119.118 121.223 -0.026 0.000 2.068 241 L HA -0.064 4.276 4.340 -0.000 0.000 0.204 241 L C 2.033 178.894 176.870 -0.016 0.000 1.076 241 L CA 1.456 56.288 54.840 -0.013 0.000 0.753 241 L CB -1.604 40.458 42.059 0.004 0.000 0.910 241 L HN -0.115 nan 8.230 nan 0.000 0.439 242 L N 0.047 121.251 121.223 -0.032 0.000 2.633 242 L HA -0.072 4.268 4.340 -0.000 0.000 0.235 242 L C 0.157 177.000 176.870 -0.045 0.000 1.163 242 L CA 0.530 55.344 54.840 -0.044 0.000 0.859 242 L CB -1.454 40.556 42.059 -0.081 0.000 0.973 242 L HN 0.369 nan 8.230 nan 0.000 0.451 243 D N 0.106 120.489 120.400 -0.028 0.000 3.003 243 D HA -0.209 4.431 4.640 -0.000 0.000 0.223 243 D C -0.099 176.196 176.300 -0.009 0.000 1.204 243 D CA 1.336 55.332 54.000 -0.007 0.000 0.828 243 D CB -0.514 40.287 40.800 0.001 0.000 0.918 243 D HN 0.386 nan 8.370 nan 0.000 0.401 244 L N -1.094 120.127 121.223 -0.003 0.000 2.866 244 L HA 0.622 4.962 4.340 -0.000 0.000 0.298 244 L C -1.502 175.414 176.870 0.077 0.000 0.848 244 L CA -0.832 53.984 54.840 -0.040 0.000 1.088 244 L CB 1.215 43.059 42.059 -0.359 0.000 1.661 244 L HN 0.364 nan 8.230 nan 0.000 0.343 245 H N 0.000 118.887 119.070 -0.306 0.000 2.539 245 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 245 H CA 0.000 56.000 56.048 -0.081 0.000 1.023 245 H CB 0.000 29.787 29.762 0.042 0.000 1.292 245 H HN 0.000 nan 8.280 nan 0.000 0.496