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 2xaa_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAVQYTEIG SEPVVVDIPT PTPGXGEILL KVTAAGLCHS DIFVMDMPAA DATA SEQUENCE QYAYGLPLTL GHEGVGTVXE LGXGVTGFGV GDAVAVYGPW GCGACHACAR DATA SEQUENCE GRENYCTRAA DLGITPPGLG SPGSMAEYMI VDSARHLVPI GDLDPVAAAP DATA SEQUENCE LTDAGLTPYH AISRVLPLLG PGSTAVVIGV GGLGHVGIQI LRAVSAARVI DATA SEQUENCE AVDLDDDRLA LAREVGADAA VKSGAGAADA IRELTGGQGA TAVFDFVGAQ DATA SEQUENCE STIDTAQQVV AVDGHISVVG IHAGAHAKVG FFMIPFGASV VTPYWGTRSE DATA SEQUENCE LMEVVALARA GRLDIHTETF TLDEGPAAYR RLREGSIRGR GVVVP 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 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.384 55.300 0.141 0.000 0.988 1 M CB 0.000 32.749 32.600 0.248 0.000 1.302 2 K N 1.148 121.600 120.400 0.087 0.000 2.118 2 K HA 0.922 5.209 4.320 -0.055 0.000 0.264 2 K C -1.092 175.545 176.600 0.062 0.000 1.000 2 K CA -0.139 56.185 56.287 0.062 0.000 0.929 2 K CB 1.764 34.292 32.500 0.046 0.000 1.021 2 K HN 0.833 nan 8.250 nan 0.000 0.463 3 A N 1.022 123.875 122.820 0.055 0.000 2.605 3 A HA 0.620 4.907 4.320 -0.055 0.000 0.294 3 A C -1.490 176.127 177.584 0.054 0.000 1.062 3 A CA -0.623 51.448 52.037 0.057 0.000 0.682 3 A CB 1.293 20.333 19.000 0.065 0.000 1.278 3 A HN 0.577 nan 8.150 nan 0.000 0.410 4 V N 1.603 121.554 119.914 0.062 0.000 2.275 4 V HA 0.658 4.745 4.120 -0.055 0.000 0.272 4 V C -0.038 176.100 176.094 0.073 0.000 1.028 4 V CA -0.442 61.899 62.300 0.069 0.000 0.810 4 V CB 0.539 32.414 31.823 0.087 0.000 1.043 4 V HN 0.778 nan 8.190 nan 0.000 0.453 5 Q N 2.683 122.520 119.800 0.062 0.000 2.205 5 Q HA 0.584 4.891 4.340 -0.055 0.000 0.249 5 Q C -1.267 174.786 176.000 0.089 0.000 0.948 5 Q CA -0.682 55.165 55.803 0.073 0.000 0.895 5 Q CB 2.607 31.381 28.738 0.061 0.000 1.249 5 Q HN 0.797 nan 8.270 nan 0.000 0.458 6 Y N 0.848 121.118 120.300 -0.050 0.000 2.341 6 Y HA 0.175 4.696 4.550 -0.049 0.000 0.340 6 Y C 0.469 176.328 175.900 -0.068 0.000 0.997 6 Y CA 0.058 58.105 58.100 -0.088 0.000 1.149 6 Y CB 0.952 39.349 38.460 -0.106 0.000 1.171 6 Y HN 0.793 nan 8.280 nan 0.000 0.494 7 T N 0.232 114.576 114.554 -0.350 0.000 2.969 7 T HA 0.233 4.550 4.350 -0.055 0.000 0.258 7 T C -0.065 174.406 174.700 -0.381 0.000 0.962 7 T CA -0.225 61.714 62.100 -0.269 0.000 0.903 7 T CB 0.210 68.997 68.868 -0.135 0.000 1.177 7 T HN 0.586 nan 8.240 nan 0.000 0.511 8 E N 1.292 121.148 120.200 -0.573 0.000 2.281 8 E HA 0.411 4.728 4.350 -0.055 0.000 0.266 8 E C -0.960 175.274 176.600 -0.611 0.000 0.893 8 E CA -0.913 55.214 56.400 -0.455 0.000 0.798 8 E CB 1.104 30.647 29.700 -0.262 0.000 1.245 8 E HN 0.080 nan 8.360 nan 0.000 0.410 9 I N 3.787 124.033 120.570 -0.541 0.000 2.821 9 I HA 0.031 4.168 4.170 -0.055 0.000 0.294 9 I C 1.606 177.607 176.117 -0.193 0.000 1.210 9 I CA 1.937 62.996 61.300 -0.402 0.000 1.430 9 I CB -0.183 37.656 38.000 -0.268 0.000 1.356 9 I HN 1.015 nan 8.210 nan 0.000 0.563 10 G N 4.898 113.662 108.800 -0.061 0.000 2.241 10 G HA2 -0.232 3.695 3.960 -0.055 0.000 0.244 10 G HA3 -0.232 3.695 3.960 -0.055 0.000 0.244 10 G C 0.423 175.311 174.900 -0.021 0.000 0.998 10 G CA 0.171 45.254 45.100 -0.028 0.000 0.621 10 G HN 0.585 nan 8.290 nan 0.000 0.519 11 S N 1.358 117.023 115.700 -0.058 0.000 2.508 11 S HA 0.512 4.949 4.470 -0.055 0.000 0.284 11 S C 0.236 174.846 174.600 0.016 0.000 1.192 11 S CA -0.660 57.509 58.200 -0.052 0.000 1.070 11 S CB 1.706 64.839 63.200 -0.111 0.000 1.004 11 S HN 0.437 nan 8.310 nan 0.000 0.493 12 E N 3.288 123.494 120.200 0.010 0.000 2.492 12 E HA -0.011 4.305 4.350 -0.055 0.000 0.266 12 E C -1.850 174.768 176.600 0.031 0.000 1.047 12 E CA -0.734 55.676 56.400 0.017 0.000 0.968 12 E CB 0.023 29.722 29.700 -0.002 0.000 0.960 12 E HN 0.354 nan 8.360 nan 0.000 0.452 13 P HA 0.143 nan 4.420 nan 0.000 0.273 13 P C -0.698 176.616 177.300 0.023 0.000 1.250 13 P CA 0.035 63.159 63.100 0.041 0.000 0.793 13 P CB 0.481 32.164 31.700 -0.028 0.000 1.011 14 V N -0.123 119.805 119.914 0.024 0.000 3.049 14 V HA 0.449 4.535 4.120 -0.055 0.000 0.309 14 V C -0.286 175.825 176.094 0.027 0.000 1.148 14 V CA -1.129 61.181 62.300 0.017 0.000 0.990 14 V CB 2.410 34.232 31.823 -0.002 0.000 1.039 14 V HN 0.213 nan 8.190 nan 0.000 0.430 15 V N 3.704 123.634 119.914 0.026 0.000 2.465 15 V HA 0.742 4.829 4.120 -0.055 0.000 0.279 15 V C 0.143 176.253 176.094 0.026 0.000 1.045 15 V CA -0.267 62.052 62.300 0.030 0.000 0.938 15 V CB 1.122 32.962 31.823 0.029 0.000 0.986 15 V HN 1.682 nan 8.190 nan 0.000 0.467 16 V N 1.108 121.040 119.914 0.031 0.000 2.971 16 V HA 0.662 4.748 4.120 -0.055 0.000 0.309 16 V C -1.091 175.023 176.094 0.034 0.000 1.130 16 V CA -0.875 61.442 62.300 0.028 0.000 0.964 16 V CB 2.180 34.018 31.823 0.025 0.000 1.029 16 V HN 0.741 nan 8.190 nan 0.000 0.427 17 D N 2.949 123.367 120.400 0.030 0.000 2.313 17 D HA 0.706 5.312 4.640 -0.055 0.000 0.239 17 D C -0.263 176.057 176.300 0.034 0.000 1.142 17 D CA -0.024 53.997 54.000 0.035 0.000 0.847 17 D CB 1.106 41.924 40.800 0.030 0.000 1.082 17 D HN 0.910 nan 8.370 nan 0.000 0.480 18 I N 0.370 120.965 120.570 0.042 0.000 3.145 18 I HA 0.712 4.849 4.170 -0.055 0.000 0.313 18 I C -2.656 173.485 176.117 0.041 0.000 1.122 18 I CA -2.581 58.742 61.300 0.039 0.000 0.987 18 I CB 1.936 39.962 38.000 0.042 0.000 1.236 18 I HN 0.092 nan 8.210 nan 0.000 0.453 19 P HA 0.148 nan 4.420 nan 0.000 0.271 19 P C -0.493 176.823 177.300 0.027 0.000 1.216 19 P CA 0.007 63.120 63.100 0.022 0.000 0.776 19 P CB 0.392 32.101 31.700 0.014 0.000 0.881 20 T N 4.784 119.342 114.554 0.007 0.000 2.902 20 T HA 0.192 4.509 4.350 -0.055 0.000 0.301 20 T C -1.828 172.854 174.700 -0.030 0.000 1.012 20 T CA -0.152 61.934 62.100 -0.023 0.000 1.151 20 T CB -0.723 68.056 68.868 -0.148 0.000 0.946 20 T HN 0.388 nan 8.240 nan 0.000 0.542 21 P HA 0.543 nan 4.420 nan 0.000 0.278 21 P C -0.416 176.874 177.300 -0.015 0.000 1.266 21 P CA -0.440 62.666 63.100 0.010 0.000 0.807 21 P CB 0.492 32.223 31.700 0.051 0.000 1.094 22 T N 0.260 114.813 114.554 -0.002 0.000 2.841 22 T HA 0.593 4.910 4.350 -0.055 0.000 0.283 22 T C -2.532 172.171 174.700 0.006 0.000 1.000 22 T CA -2.022 60.072 62.100 -0.010 0.000 0.977 22 T CB 0.381 69.241 68.868 -0.014 0.000 0.979 22 T HN 0.191 nan 8.240 nan 0.000 0.446 23 P HA 0.385 nan 4.420 nan 0.000 0.281 23 P C 0.592 177.892 177.300 0.000 0.000 1.252 23 P CA -0.137 62.966 63.100 0.005 0.000 0.778 23 P CB 0.871 32.572 31.700 0.001 0.000 0.895 27 E N -0.104 120.065 120.200 -0.051 0.000 2.405 27 E HA 0.595 4.912 4.350 -0.055 0.000 0.253 27 E C -0.950 175.622 176.600 -0.047 0.000 1.257 27 E CA -0.028 56.339 56.400 -0.055 0.000 0.960 27 E CB 1.308 30.995 29.700 -0.021 0.000 1.077 27 E HN 0.218 nan 8.360 nan 0.000 0.512 28 I N 0.840 121.386 120.570 -0.041 0.000 2.656 28 I HA 0.198 4.334 4.170 -0.055 0.000 0.292 28 I C -1.246 174.877 176.117 0.011 0.000 1.144 28 I CA -0.543 60.738 61.300 -0.032 0.000 1.038 28 I CB 1.666 39.613 38.000 -0.089 0.000 1.244 28 I HN 0.248 nan 8.210 nan 0.000 0.420 29 L N 6.665 127.907 121.223 0.032 0.000 2.295 29 L HA 0.666 4.973 4.340 -0.055 0.000 0.285 29 L C -1.242 175.693 176.870 0.108 0.000 1.035 29 L CA -0.113 54.773 54.840 0.077 0.000 0.806 29 L CB 0.963 43.061 42.059 0.064 0.000 1.214 29 L HN 0.459 nan 8.230 nan 0.000 0.426 30 L N 4.936 126.244 121.223 0.142 0.000 2.341 30 L HA 0.586 4.893 4.340 -0.055 0.000 0.278 30 L C 0.291 177.249 176.870 0.148 0.000 1.005 30 L CA -0.895 54.019 54.840 0.124 0.000 0.818 30 L CB 1.352 43.453 42.059 0.070 0.000 1.259 30 L HN 0.588 nan 8.230 nan 0.000 0.418 31 K N 3.211 123.659 120.400 0.080 0.000 2.220 31 K HA 0.408 4.695 4.320 -0.055 0.000 0.283 31 K C -0.138 176.381 176.600 -0.135 0.000 1.098 31 K CA -0.422 55.758 56.287 -0.177 0.000 0.928 31 K CB -0.161 32.247 32.500 -0.154 0.000 1.214 31 K HN 0.423 nan 8.250 nan 0.000 0.442 32 V N 3.748 123.575 119.914 -0.145 0.000 2.486 32 V HA -0.088 3.999 4.120 -0.055 0.000 0.290 32 V C 1.908 177.951 176.094 -0.086 0.000 0.991 32 V CA 1.115 63.368 62.300 -0.078 0.000 1.142 32 V CB -0.419 31.371 31.823 -0.056 0.000 0.926 32 V HN 0.973 nan 8.190 nan 0.000 0.472 33 T N 1.318 115.843 114.554 -0.048 0.000 3.081 33 T HA 0.516 4.833 4.350 -0.055 0.000 0.255 33 T C 0.492 175.174 174.700 -0.030 0.000 1.113 33 T CA 0.506 62.582 62.100 -0.041 0.000 1.082 33 T CB 0.320 69.173 68.868 -0.024 0.000 0.939 33 T HN 1.240 nan 8.240 nan 0.000 0.506 34 A N 0.018 122.824 122.820 -0.022 0.000 2.583 34 A HA 0.759 5.045 4.320 -0.055 0.000 0.298 34 A C -1.342 176.234 177.584 -0.014 0.000 1.055 34 A CA -0.553 51.475 52.037 -0.016 0.000 0.714 34 A CB 0.711 19.704 19.000 -0.012 0.000 1.277 34 A HN 0.962 nan 8.150 nan 0.000 0.406 35 A N 1.330 124.139 122.820 -0.018 0.000 2.457 35 A HA 0.740 5.027 4.320 -0.055 0.000 0.283 35 A C 0.323 177.875 177.584 -0.054 0.000 1.166 35 A CA 0.167 52.187 52.037 -0.029 0.000 0.740 35 A CB 0.582 19.569 19.000 -0.021 0.000 1.181 35 A HN 2.208 nan 8.150 nan 0.000 0.446 36 G N 0.720 109.476 108.800 -0.072 0.000 2.483 36 G HA2 0.500 4.427 3.960 -0.055 0.000 0.248 36 G HA3 0.500 4.427 3.960 -0.055 0.000 0.248 36 G C -0.620 174.176 174.900 -0.173 0.000 1.248 36 G CA -0.231 44.809 45.100 -0.100 0.000 0.838 36 G HN 0.564 nan 8.290 nan 0.000 0.566 37 L N 1.364 122.478 121.223 -0.181 0.000 2.280 37 L HA 0.344 4.651 4.340 -0.055 0.000 0.287 37 L C 0.166 176.943 176.870 -0.154 0.000 1.023 37 L CA -0.408 54.286 54.840 -0.243 0.000 0.819 37 L CB 1.436 43.251 42.059 -0.406 0.000 1.212 37 L HN 0.547 nan 8.230 nan 0.000 0.420 38 C N 2.475 121.691 119.300 -0.140 0.000 2.295 38 C HA 0.269 4.695 4.460 -0.055 0.000 0.331 38 C C 1.989 177.035 174.990 0.094 0.000 1.280 38 C CA -0.479 58.515 59.018 -0.041 0.000 1.746 38 C CB -0.072 27.618 27.740 -0.082 0.000 2.328 38 C HN 1.016 nan 8.230 nan 0.000 0.521 39 H N 2.629 121.716 119.070 0.028 0.000 2.496 39 H HA -0.120 4.399 4.556 -0.062 0.000 0.296 39 H C 2.052 177.418 175.328 0.063 0.000 1.107 39 H CA 2.325 58.406 56.048 0.054 0.000 1.263 39 H CB 0.479 30.262 29.762 0.035 0.000 1.369 39 H HN 0.744 nan 8.280 nan 0.000 0.541 40 S N -0.521 115.252 115.700 0.123 0.000 2.419 40 S HA -0.153 4.284 4.470 -0.055 0.000 0.235 40 S C 1.419 176.037 174.600 0.030 0.000 1.019 40 S CA 1.303 59.533 58.200 0.050 0.000 0.982 40 S CB -0.116 63.059 63.200 -0.042 0.000 0.789 40 S HN 0.600 nan 8.310 nan 0.000 0.490 41 D N 1.250 121.661 120.400 0.020 0.000 2.123 41 D HA -0.040 4.567 4.640 -0.055 0.000 0.200 41 D C 1.924 178.080 176.300 -0.241 0.000 0.976 41 D CA 1.352 55.284 54.000 -0.113 0.000 0.831 41 D CB -0.648 40.101 40.800 -0.086 0.000 0.974 41 D HN 0.499 nan 8.370 nan 0.000 0.469 42 I N 0.017 120.441 120.570 -0.243 0.000 3.454 42 I HA -0.024 4.113 4.170 -0.055 0.000 0.297 42 I C 1.677 177.633 176.117 -0.268 0.000 1.298 42 I CA 0.743 61.847 61.300 -0.325 0.000 1.297 42 I CB -1.698 36.060 38.000 -0.402 0.000 1.017 42 I HN -0.052 nan 8.210 nan 0.000 0.528 43 F N -0.912 118.855 119.950 -0.304 0.000 2.536 43 F HA 0.137 4.630 4.527 -0.058 0.000 0.278 43 F C 2.153 177.859 175.800 -0.158 0.000 0.945 43 F CA 1.309 59.196 58.000 -0.188 0.000 1.244 43 F CB 0.097 39.026 39.000 -0.119 0.000 1.118 43 F HN -0.053 nan 8.300 nan 0.000 0.725 44 V N 1.615 121.522 119.914 -0.011 0.000 2.370 44 V HA -0.380 3.707 4.120 -0.055 0.000 0.252 44 V C 2.216 178.165 176.094 -0.242 0.000 1.068 44 V CA 2.576 64.808 62.300 -0.114 0.000 1.061 44 V CB -0.761 30.918 31.823 -0.239 0.000 0.656 44 V HN 0.438 nan 8.190 nan 0.000 0.455 45 M N -0.899 118.415 119.600 -0.476 0.000 2.388 45 M HA -0.058 4.389 4.480 -0.055 0.000 0.265 45 M C 1.585 177.721 176.300 -0.273 0.000 1.088 45 M CA 1.258 56.136 55.300 -0.704 0.000 1.134 45 M CB -0.400 31.706 32.600 -0.824 0.000 1.384 45 M HN 0.232 nan 8.290 nan 0.000 0.447 46 D N 0.565 120.804 120.400 -0.268 0.000 2.371 46 D HA 0.047 4.653 4.640 -0.055 0.000 0.221 46 D C 0.264 176.432 176.300 -0.219 0.000 0.986 46 D CA 0.563 54.430 54.000 -0.221 0.000 0.899 46 D CB 0.001 40.639 40.800 -0.271 0.000 0.902 46 D HN 0.252 nan 8.370 nan 0.000 0.530 47 M N 2.037 121.518 119.600 -0.199 0.000 2.268 47 M HA 0.113 4.560 4.480 -0.055 0.000 0.349 47 M C -2.055 174.254 176.300 0.015 0.000 1.485 47 M CA -1.433 53.815 55.300 -0.087 0.000 1.094 47 M CB 0.678 33.347 32.600 0.114 0.000 1.843 47 M HN -0.170 nan 8.290 nan 0.000 0.460 48 P HA -0.053 nan 4.420 nan 0.000 0.266 48 P C 0.011 177.345 177.300 0.057 0.000 1.193 48 P CA 0.170 63.277 63.100 0.012 0.000 0.770 48 P CB 0.378 32.079 31.700 0.002 0.000 0.836 49 A N 2.934 125.769 122.820 0.025 0.000 2.093 49 A HA -0.196 4.091 4.320 -0.055 0.000 0.222 49 A C 2.132 179.760 177.584 0.074 0.000 1.162 49 A CA 2.249 54.307 52.037 0.035 0.000 0.655 49 A CB -1.225 17.769 19.000 -0.011 0.000 0.805 49 A HN 0.623 nan 8.150 nan 0.000 0.461 50 A N -0.045 122.809 122.820 0.056 0.000 1.855 50 A HA -0.072 4.215 4.320 -0.055 0.000 0.213 50 A C 2.163 179.778 177.584 0.053 0.000 1.195 50 A CA 1.511 53.575 52.037 0.045 0.000 0.610 50 A CB -0.546 18.470 19.000 0.025 0.000 0.837 50 A HN 0.730 nan 8.150 nan 0.000 0.444 51 Q N -2.075 117.763 119.800 0.063 0.000 2.269 51 Q HA -0.006 4.301 4.340 -0.055 0.000 0.201 51 Q C 0.652 176.696 176.000 0.072 0.000 0.946 51 Q CA 0.357 56.191 55.803 0.053 0.000 0.877 51 Q CB -0.510 28.257 28.738 0.049 0.000 0.963 51 Q HN 0.565 nan 8.270 nan 0.000 0.472 52 Y N 1.016 121.334 120.300 0.030 0.000 2.650 52 Y HA 0.187 4.702 4.550 -0.058 0.000 0.331 52 Y C 0.263 176.163 175.900 0.000 0.000 1.165 52 Y CA 0.386 58.540 58.100 0.090 0.000 1.473 52 Y CB 0.758 39.308 38.460 0.150 0.000 1.224 52 Y HN 0.235 nan 8.280 nan 0.000 0.533 53 A N 5.340 127.766 122.820 -0.656 0.000 2.624 53 A HA 0.211 4.498 4.320 -0.055 0.000 0.287 53 A C -0.325 176.825 177.584 -0.723 0.000 1.087 53 A CA -0.341 51.355 52.037 -0.569 0.000 0.964 53 A CB -0.426 18.266 19.000 -0.512 0.000 1.231 53 A HN 0.852 nan 8.150 nan 0.000 0.551 54 Y N 0.014 119.905 120.300 -0.682 0.000 2.458 54 Y HA 0.435 4.960 4.550 -0.041 0.000 0.256 54 Y C 1.445 177.328 175.900 -0.029 0.000 1.159 54 Y CA 0.108 57.988 58.100 -0.367 0.000 1.261 54 Y CB 0.439 38.618 38.460 -0.469 0.000 1.119 54 Y HN 0.520 nan 8.280 nan 0.000 0.524 55 G N 0.916 109.866 108.800 0.251 0.000 2.722 55 G HA2 -0.170 3.757 3.960 -0.055 0.000 0.686 55 G HA3 -0.170 3.757 3.960 -0.055 0.000 0.686 55 G C -1.312 173.792 174.900 0.340 0.000 1.282 55 G CA -0.892 44.368 45.100 0.267 0.000 0.817 55 G HN 0.142 nan 8.290 nan 0.000 0.605 56 L N 2.548 123.886 121.223 0.192 0.000 2.386 56 L HA 0.674 4.980 4.340 -0.055 0.000 0.271 56 L C -1.550 175.354 176.870 0.057 0.000 0.993 56 L CA -1.790 53.107 54.840 0.095 0.000 0.819 56 L CB 2.206 44.253 42.059 -0.020 0.000 1.294 56 L HN 0.682 nan 8.230 nan 0.000 0.414 57 P HA 0.547 nan 4.420 nan 0.000 0.283 57 P C -1.516 175.844 177.300 0.100 0.000 1.271 57 P CA -0.706 62.423 63.100 0.048 0.000 0.841 57 P CB 1.852 33.562 31.700 0.018 0.000 1.122 58 L N 0.433 121.732 121.223 0.128 0.000 2.457 58 L HA 0.326 4.633 4.340 -0.055 0.000 0.266 58 L C -0.553 176.384 176.870 0.112 0.000 0.979 58 L CA -0.112 54.815 54.840 0.145 0.000 0.857 58 L CB 1.012 43.205 42.059 0.223 0.000 1.213 58 L HN 0.371 nan 8.230 nan 0.000 0.418 59 T N 5.852 120.460 114.554 0.089 0.000 2.738 59 T HA 0.169 4.486 4.350 -0.055 0.000 0.277 59 T C 0.633 175.375 174.700 0.069 0.000 0.981 59 T CA 0.248 62.394 62.100 0.077 0.000 1.211 59 T CB -0.545 68.367 68.868 0.073 0.000 0.932 59 T HN 0.444 nan 8.240 nan 0.000 0.522 60 L N 2.573 123.835 121.223 0.066 0.000 2.464 60 L HA 0.506 4.813 4.340 -0.055 0.000 0.264 60 L C 1.118 178.024 176.870 0.060 0.000 1.199 60 L CA 0.231 55.102 54.840 0.052 0.000 0.818 60 L CB 0.375 42.455 42.059 0.036 0.000 1.102 60 L HN 0.962 nan 8.230 nan 0.000 0.473 61 G N 0.910 109.737 108.800 0.045 0.000 3.199 61 G HA2 -0.103 3.823 3.960 -0.055 0.000 0.680 61 G HA3 -0.103 3.823 3.960 -0.055 0.000 0.680 61 G C -0.164 174.727 174.900 -0.015 0.000 1.197 61 G CA -0.192 44.896 45.100 -0.020 0.000 1.143 61 G HN 0.970 nan 8.290 nan 0.000 0.492 62 H N 0.224 119.279 119.070 -0.025 0.000 2.549 62 H HA 0.283 4.865 4.556 0.043 0.000 0.279 62 H C -0.010 175.356 175.328 0.064 0.000 1.018 62 H CA 0.399 56.444 56.048 -0.005 0.000 1.175 62 H CB 1.067 30.798 29.762 -0.052 0.000 1.485 62 H HN 0.546 nan 8.280 nan 0.000 0.543 63 E N 1.531 121.677 120.200 -0.090 0.000 2.121 63 E HA 0.420 4.737 4.350 -0.055 0.000 0.255 63 E C -0.386 176.216 176.600 0.004 0.000 0.906 63 E CA -0.670 55.725 56.400 -0.008 0.000 0.745 63 E CB 1.634 31.287 29.700 -0.078 0.000 1.155 63 E HN 0.478 nan 8.360 nan 0.000 0.424 64 G N 1.202 110.028 108.800 0.044 0.000 2.452 64 G HA2 0.560 4.487 3.960 -0.055 0.000 0.324 64 G HA3 0.560 4.487 3.960 -0.055 0.000 0.324 64 G C -0.852 174.074 174.900 0.043 0.000 1.214 64 G CA -0.420 44.703 45.100 0.037 0.000 0.947 64 G HN 0.264 nan 8.290 nan 0.000 0.478 65 V N 0.664 120.595 119.914 0.027 0.000 2.686 65 V HA 0.923 5.010 4.120 -0.055 0.000 0.306 65 V C 0.491 176.594 176.094 0.016 0.000 1.065 65 V CA 0.087 62.403 62.300 0.026 0.000 0.894 65 V CB 1.556 33.390 31.823 0.018 0.000 1.004 65 V HN 1.232 nan 8.190 nan 0.000 0.424 66 G N 2.120 110.933 108.800 0.021 0.000 2.721 66 G HA2 0.756 4.683 3.960 -0.055 0.000 0.296 66 G HA3 0.756 4.683 3.960 -0.055 0.000 0.296 66 G C -0.673 174.240 174.900 0.021 0.000 1.383 66 G CA -0.051 45.056 45.100 0.012 0.000 0.788 66 G HN 0.762 nan 8.290 nan 0.000 0.500 67 T N -1.866 112.701 114.554 0.021 0.000 2.859 67 T HA 0.672 4.989 4.350 -0.055 0.000 0.281 67 T C 0.404 175.135 174.700 0.052 0.000 1.005 67 T CA -0.594 61.528 62.100 0.037 0.000 1.025 67 T CB 1.701 70.590 68.868 0.034 0.000 0.977 67 T HN 0.457 nan 8.240 nan 0.000 0.458 71 L N 0.510 121.745 121.223 0.019 0.000 2.540 71 L HA 0.747 5.053 4.340 -0.055 0.000 0.215 71 L C 1.620 178.491 176.870 0.002 0.000 1.204 71 L CA 0.050 54.898 54.840 0.013 0.000 0.841 71 L CB 0.581 42.655 42.059 0.025 0.000 1.420 71 L HN 0.852 nan 8.230 nan 0.000 0.519 75 V N 1.784 121.699 119.914 0.003 0.000 2.487 75 V HA 0.904 4.990 4.120 -0.055 0.000 0.298 75 V C 0.154 176.270 176.094 0.036 0.000 1.028 75 V CA 0.435 62.741 62.300 0.009 0.000 0.860 75 V CB 1.914 33.733 31.823 -0.007 0.000 0.991 75 V HN 0.762 nan 8.190 nan 0.000 0.427 76 T N 2.379 116.960 114.554 0.045 0.000 2.888 76 T HA 0.883 5.199 4.350 -0.055 0.000 0.288 76 T C 0.584 175.326 174.700 0.070 0.000 1.063 76 T CA -0.020 62.120 62.100 0.068 0.000 1.010 76 T CB 1.850 70.740 68.868 0.037 0.000 1.214 76 T HN 1.746 nan 8.240 nan 0.000 0.533 77 G N -0.241 108.588 108.800 0.047 0.000 2.480 77 G HA2 -0.038 3.889 3.960 -0.055 0.000 0.193 77 G HA3 -0.038 3.889 3.960 -0.055 0.000 0.193 77 G C -0.314 174.452 174.900 -0.225 0.000 1.004 77 G CA -0.688 44.375 45.100 -0.062 0.000 0.696 77 G HN 0.695 nan 8.290 nan 0.000 0.478 78 F N 1.756 121.698 119.950 -0.014 0.000 2.469 78 F HA 0.661 5.158 4.527 -0.050 0.000 0.332 78 F C 1.012 176.811 175.800 -0.001 0.000 1.103 78 F CA -0.268 57.728 58.000 -0.006 0.000 0.979 78 F CB 2.045 41.044 39.000 -0.002 0.000 1.137 78 F HN 0.229 nan 8.300 nan 0.000 0.463 79 G N 1.089 109.977 108.800 0.147 0.000 2.537 79 G HA2 0.493 4.420 3.960 -0.055 0.000 0.273 79 G HA3 0.493 4.420 3.960 -0.055 0.000 0.273 79 G C -0.531 174.433 174.900 0.106 0.000 1.189 79 G CA -0.699 44.457 45.100 0.094 0.000 0.881 79 G HN 0.867 nan 8.290 nan 0.000 0.535 80 V N 0.059 120.017 119.914 0.073 0.000 2.540 80 V HA 0.459 4.546 4.120 -0.055 0.000 0.297 80 V C 1.710 177.842 176.094 0.064 0.000 1.024 80 V CA 1.188 63.527 62.300 0.065 0.000 1.105 80 V CB 0.143 31.995 31.823 0.049 0.000 0.938 80 V HN 2.299 nan 8.190 nan 0.000 0.482 81 G N 3.207 112.048 108.800 0.068 0.000 2.148 81 G HA2 -0.185 3.742 3.960 -0.055 0.000 0.254 81 G HA3 -0.185 3.742 3.960 -0.055 0.000 0.254 81 G C 0.054 174.994 174.900 0.066 0.000 0.981 81 G CA 0.271 45.408 45.100 0.061 0.000 0.670 81 G HN 0.964 nan 8.290 nan 0.000 0.528 82 D N 0.737 121.193 120.400 0.093 0.000 2.414 82 D HA 0.555 5.162 4.640 -0.055 0.000 0.242 82 D C 0.734 177.096 176.300 0.103 0.000 1.129 82 D CA 0.984 55.054 54.000 0.116 0.000 0.885 82 D CB 1.206 42.131 40.800 0.208 0.000 1.198 82 D HN 0.699 nan 8.370 nan 0.000 0.437 83 A N 1.559 124.433 122.820 0.090 0.000 2.290 83 A HA 0.610 4.897 4.320 -0.055 0.000 0.310 83 A C -0.274 177.362 177.584 0.088 0.000 1.202 83 A CA -0.512 51.567 52.037 0.069 0.000 0.837 83 A CB 0.557 19.585 19.000 0.047 0.000 1.139 83 A HN 0.402 nan 8.150 nan 0.000 0.509 84 V N -0.987 118.966 119.914 0.065 0.000 3.012 84 V HA 0.933 5.020 4.120 -0.055 0.000 0.307 84 V C -0.131 175.993 176.094 0.050 0.000 1.166 84 V CA -0.455 61.885 62.300 0.066 0.000 0.974 84 V CB 1.155 32.987 31.823 0.015 0.000 1.040 84 V HN 1.703 nan 8.190 nan 0.000 0.428 85 A N 2.433 125.290 122.820 0.061 0.000 2.320 85 A HA 0.902 5.189 4.320 -0.055 0.000 0.334 85 A C -0.530 177.105 177.584 0.084 0.000 1.147 85 A CA -0.811 51.265 52.037 0.065 0.000 0.820 85 A CB 1.780 20.818 19.000 0.064 0.000 1.218 85 A HN 1.408 nan 8.150 nan 0.000 0.482 86 V N 2.219 122.193 119.914 0.101 0.000 2.370 86 V HA 0.150 4.237 4.120 -0.055 0.000 0.279 86 V C -0.686 175.493 176.094 0.141 0.000 1.029 86 V CA -0.280 62.109 62.300 0.149 0.000 0.870 86 V CB 0.930 32.848 31.823 0.158 0.000 0.984 86 V HN 0.757 nan 8.190 nan 0.000 0.451 87 Y N 4.507 124.831 120.300 0.041 0.000 2.587 87 Y HA 0.393 4.923 4.550 -0.033 0.000 0.344 87 Y C 1.276 177.027 175.900 -0.248 0.000 1.061 87 Y CA 0.255 58.288 58.100 -0.112 0.000 1.370 87 Y CB 1.037 39.448 38.460 -0.082 0.000 1.163 87 Y HN 0.718 nan 8.280 nan 0.000 0.527 88 G N 6.481 114.651 108.800 -1.051 0.000 2.434 88 G HA2 -0.129 3.798 3.960 -0.055 0.000 0.214 88 G HA3 -0.129 3.798 3.960 -0.055 0.000 0.214 88 G C -1.581 172.387 174.900 -1.552 0.000 1.202 88 G CA 0.059 44.415 45.100 -1.241 0.000 0.788 88 G HN 0.618 nan 8.290 nan 0.000 0.539 89 P HA 0.072 nan 4.420 nan 0.000 0.249 89 P C -0.573 176.510 177.300 -0.362 0.000 1.737 89 P CA -0.806 61.723 63.100 -0.953 0.000 1.128 89 P CB -0.355 30.813 31.700 -0.887 0.000 1.942 90 W N 2.620 123.686 121.300 -0.391 0.000 2.231 90 W HA 0.344 4.987 4.660 -0.028 0.000 0.341 90 W C 1.030 177.553 176.519 0.007 0.000 1.298 90 W CA 0.363 57.562 57.345 -0.243 0.000 1.266 90 W CB -0.081 29.311 29.460 -0.114 0.000 1.172 90 W HN 0.274 nan 8.180 nan 0.000 0.568 91 G N 0.696 109.713 108.800 0.361 0.000 3.175 91 G HA2 0.392 4.318 3.960 -0.055 0.000 0.255 91 G HA3 0.392 4.318 3.960 -0.055 0.000 0.255 91 G C 0.342 175.368 174.900 0.210 0.000 1.352 91 G CA -0.143 45.109 45.100 0.253 0.000 1.037 91 G HN 0.718 nan 8.290 nan 0.000 0.556 92 C N -1.773 117.612 119.300 0.142 0.000 2.514 92 C HA 0.446 4.872 4.460 -0.055 0.000 0.271 92 C C 2.349 177.372 174.990 0.055 0.000 1.399 92 C CA 0.660 59.733 59.018 0.092 0.000 1.765 92 C CB -0.861 26.925 27.740 0.077 0.000 1.893 92 C HN 2.128 nan 8.230 nan 0.000 0.531 93 G N 0.487 109.324 108.800 0.063 0.000 2.196 93 G HA2 -0.164 3.763 3.960 -0.055 0.000 0.268 93 G HA3 -0.164 3.763 3.960 -0.055 0.000 0.268 93 G C 1.027 175.932 174.900 0.007 0.000 0.975 93 G CA 0.876 45.985 45.100 0.015 0.000 0.648 93 G HN 1.577 nan 8.290 nan 0.000 0.538 94 A N -1.053 121.783 122.820 0.026 0.000 2.211 94 A HA 0.528 4.815 4.320 -0.055 0.000 0.208 94 A C 1.838 179.449 177.584 0.045 0.000 1.250 94 A CA 1.509 53.561 52.037 0.026 0.000 0.935 94 A CB -0.455 18.558 19.000 0.022 0.000 0.982 94 A HN 1.724 nan 8.150 nan 0.000 0.490 95 C N -1.912 117.427 119.300 0.064 0.000 2.640 95 C HA 0.331 4.758 4.460 -0.055 0.000 0.330 95 C C 1.877 176.937 174.990 0.117 0.000 1.416 95 C CA 0.289 59.363 59.018 0.093 0.000 2.396 95 C CB -0.523 27.279 27.740 0.104 0.000 2.330 95 C HN 0.621 nan 8.230 nan 0.000 0.704 96 H N 0.333 119.432 119.070 0.049 0.000 2.353 96 H HA -0.086 4.437 4.556 -0.055 0.000 0.300 96 H C 2.186 177.555 175.328 0.067 0.000 1.090 96 H CA 2.365 58.443 56.048 0.050 0.000 1.327 96 H CB -0.208 29.581 29.762 0.045 0.000 1.383 96 H HN 0.848 nan 8.280 nan 0.000 0.508 97 A N -0.019 122.885 122.820 0.139 0.000 1.969 97 A HA -0.124 4.163 4.320 -0.055 0.000 0.218 97 A C 2.766 180.386 177.584 0.060 0.000 1.169 97 A CA 1.199 53.305 52.037 0.115 0.000 0.635 97 A CB -0.978 18.146 19.000 0.207 0.000 0.810 97 A HN 0.579 nan 8.150 nan 0.000 0.445 98 C N -1.281 118.054 119.300 0.059 0.000 2.464 98 C HA 0.251 4.677 4.460 -0.055 0.000 0.278 98 C C 3.187 178.173 174.990 -0.006 0.000 1.375 98 C CA 0.386 59.431 59.018 0.044 0.000 1.761 98 C CB -1.034 26.744 27.740 0.063 0.000 1.944 98 C HN 0.699 nan 8.230 nan 0.000 0.509 99 A N 0.603 123.401 122.820 -0.037 0.000 1.969 99 A HA -0.124 4.163 4.320 -0.055 0.000 0.218 99 A C 2.147 179.680 177.584 -0.085 0.000 1.169 99 A CA 1.065 53.063 52.037 -0.064 0.000 0.635 99 A CB -0.404 18.549 19.000 -0.077 0.000 0.810 99 A HN 0.664 nan 8.150 nan 0.000 0.445 100 R N -1.468 118.967 120.500 -0.107 0.000 2.307 100 R HA 0.158 4.465 4.340 -0.055 0.000 0.199 100 R C 1.279 177.555 176.300 -0.041 0.000 1.000 100 R CA 0.571 56.626 56.100 -0.075 0.000 1.023 100 R CB -0.070 30.184 30.300 -0.076 0.000 0.908 100 R HN 0.685 nan 8.270 nan 0.000 0.473 101 G N 1.307 110.081 108.800 -0.043 0.000 2.176 101 G HA2 -0.297 3.630 3.960 -0.055 0.000 0.232 101 G HA3 -0.297 3.630 3.960 -0.055 0.000 0.232 101 G C 0.154 175.026 174.900 -0.047 0.000 0.986 101 G CA -0.301 44.755 45.100 -0.073 0.000 0.643 101 G HN 0.305 nan 8.290 nan 0.000 0.522 102 R N 0.845 121.358 120.500 0.022 0.000 4.680 102 R HA 0.333 4.640 4.340 -0.055 0.000 0.222 102 R C 1.338 177.690 176.300 0.086 0.000 1.803 102 R CA 0.051 56.187 56.100 0.060 0.000 1.560 102 R CB -0.006 30.387 30.300 0.156 0.000 1.412 102 R HN 0.508 nan 8.270 nan 0.000 0.815 103 E N 1.395 121.667 120.200 0.121 0.000 2.204 103 E HA -0.210 4.107 4.350 -0.055 0.000 0.195 103 E C 1.314 177.993 176.600 0.132 0.000 0.990 103 E CA 1.026 57.536 56.400 0.182 0.000 0.821 103 E CB 0.045 29.934 29.700 0.314 0.000 0.750 103 E HN 0.552 nan 8.360 nan 0.000 0.477 104 N N 0.659 119.364 118.700 0.008 0.000 2.348 104 N HA -0.211 4.496 4.740 -0.055 0.000 0.185 104 N C 0.643 176.188 175.510 0.058 0.000 1.019 104 N CA 1.197 54.237 53.050 -0.017 0.000 0.880 104 N CB -0.299 37.976 38.487 -0.352 0.000 0.965 104 N HN 0.277 nan 8.380 nan 0.000 0.437 105 Y N 0.264 120.674 120.300 0.182 0.000 2.681 105 Y HA 0.308 4.830 4.550 -0.046 0.000 0.267 105 Y C 0.575 176.545 175.900 0.116 0.000 1.166 105 Y CA -2.043 56.144 58.100 0.145 0.000 1.209 105 Y CB -0.812 37.733 38.460 0.142 0.000 1.161 105 Y HN 0.056 nan 8.280 nan 0.000 0.534 106 C N 2.186 121.623 119.300 0.229 0.000 2.596 106 C HA 0.092 4.519 4.460 -0.055 0.000 0.414 106 C C 1.923 176.999 174.990 0.143 0.000 1.396 106 C CA 1.205 60.325 59.018 0.171 0.000 1.698 106 C CB -0.256 27.576 27.740 0.153 0.000 2.572 106 C HN 0.767 nan 8.230 nan 0.000 0.604 107 T N 3.406 118.032 114.554 0.120 0.000 2.976 107 T HA 0.036 4.353 4.350 -0.055 0.000 0.257 107 T C 1.581 176.323 174.700 0.070 0.000 1.051 107 T CA 0.507 62.660 62.100 0.088 0.000 1.141 107 T CB -0.133 68.782 68.868 0.079 0.000 0.881 107 T HN 0.786 nan 8.240 nan 0.000 0.461 108 R N 1.503 122.048 120.500 0.075 0.000 2.323 108 R HA 0.394 4.701 4.340 -0.055 0.000 0.198 108 R C 2.238 178.577 176.300 0.066 0.000 0.988 108 R CA 0.655 56.792 56.100 0.063 0.000 1.041 108 R CB -0.664 29.673 30.300 0.061 0.000 0.926 108 R HN 0.547 nan 8.270 nan 0.000 0.476 109 A N 1.310 124.175 122.820 0.075 0.000 1.874 109 A HA 0.081 4.368 4.320 -0.055 0.000 0.214 109 A C 2.353 179.972 177.584 0.059 0.000 1.189 109 A CA 1.149 53.235 52.037 0.083 0.000 0.615 109 A CB -0.344 18.717 19.000 0.101 0.000 0.830 109 A HN 0.284 nan 8.150 nan 0.000 0.443 110 A N 0.218 123.061 122.820 0.037 0.000 1.972 110 A HA -0.174 4.113 4.320 -0.055 0.000 0.219 110 A C 1.721 179.315 177.584 0.016 0.000 1.169 110 A CA 1.830 53.876 52.037 0.015 0.000 0.635 110 A CB -0.492 18.507 19.000 -0.002 0.000 0.810 110 A HN 0.517 nan 8.150 nan 0.000 0.446 111 D N 0.047 120.462 120.400 0.024 0.000 2.085 111 D HA -0.067 4.540 4.640 -0.055 0.000 0.199 111 D C 1.624 177.941 176.300 0.027 0.000 0.981 111 D CA 0.948 54.961 54.000 0.021 0.000 0.834 111 D CB -0.427 40.387 40.800 0.023 0.000 0.992 111 D HN 0.395 nan 8.370 nan 0.000 0.457 112 L N 0.820 122.066 121.223 0.038 0.000 2.700 112 L HA 0.041 4.348 4.340 -0.055 0.000 0.240 112 L C 0.997 177.898 176.870 0.051 0.000 1.162 112 L CA 0.104 54.971 54.840 0.044 0.000 0.874 112 L CB -0.652 41.440 42.059 0.054 0.000 1.001 112 L HN 0.100 nan 8.230 nan 0.000 0.447 113 G N 1.340 110.166 108.800 0.043 0.000 2.412 113 G HA2 -0.303 3.624 3.960 -0.055 0.000 0.297 113 G HA3 -0.303 3.624 3.960 -0.055 0.000 0.297 113 G C 0.195 175.139 174.900 0.074 0.000 0.965 113 G CA 0.072 45.198 45.100 0.044 0.000 1.134 113 G HN 0.373 nan 8.290 nan 0.000 0.511 114 I N 1.511 122.140 120.570 0.098 0.000 2.325 114 I HA 0.312 4.449 4.170 -0.055 0.000 0.291 114 I C 1.019 177.226 176.117 0.150 0.000 1.019 114 I CA -0.032 61.361 61.300 0.155 0.000 1.302 114 I CB 1.031 39.147 38.000 0.193 0.000 1.401 114 I HN 0.340 nan 8.210 nan 0.000 0.485 115 T N 4.704 119.350 114.554 0.153 0.000 2.912 115 T HA 0.581 4.898 4.350 -0.055 0.000 0.288 115 T C -2.652 172.028 174.700 -0.033 0.000 1.030 115 T CA -2.233 59.919 62.100 0.088 0.000 1.020 115 T CB 1.920 70.839 68.868 0.085 0.000 1.056 115 T HN 0.232 nan 8.240 nan 0.000 0.480 116 P HA 0.303 nan 4.420 nan 0.000 0.274 116 P C -2.706 174.304 177.300 -0.484 0.000 1.231 116 P CA -1.818 60.966 63.100 -0.527 0.000 0.790 116 P CB -0.526 31.062 31.700 -0.187 0.000 0.951 117 P HA 0.014 nan 4.420 nan 0.000 0.267 117 P C 0.948 178.176 177.300 -0.119 0.000 1.205 117 P CA 1.002 63.884 63.100 -0.362 0.000 0.765 117 P CB -0.007 31.482 31.700 -0.351 0.000 0.828 118 G N 2.649 111.425 108.800 -0.040 0.000 2.179 118 G HA2 -0.248 3.679 3.960 -0.055 0.000 0.260 118 G HA3 -0.248 3.679 3.960 -0.055 0.000 0.260 118 G C 0.247 175.129 174.900 -0.031 0.000 0.977 118 G CA 0.086 45.194 45.100 0.013 0.000 0.641 118 G HN 0.528 nan 8.290 nan 0.000 0.533 119 L N -0.544 120.641 121.223 -0.063 0.000 3.313 119 L HA 0.537 4.844 4.340 -0.055 0.000 0.320 119 L C 1.437 178.367 176.870 0.100 0.000 1.304 119 L CA 0.487 55.253 54.840 -0.123 0.000 0.920 119 L CB 0.546 42.519 42.059 -0.144 0.000 1.357 119 L HN 0.865 nan 8.230 nan 0.000 0.602 120 G N -1.148 107.731 108.800 0.131 0.000 2.421 120 G HA2 -0.188 3.739 3.960 -0.055 0.000 0.188 120 G HA3 -0.188 3.739 3.960 -0.055 0.000 0.188 120 G C 0.157 175.117 174.900 0.099 0.000 1.001 120 G CA 0.025 45.229 45.100 0.173 0.000 0.693 120 G HN 0.270 nan 8.290 nan 0.000 0.479 121 S N 1.546 117.274 115.700 0.046 0.000 2.715 121 S HA 0.782 5.219 4.470 -0.055 0.000 0.307 121 S C -2.901 171.724 174.600 0.042 0.000 1.119 121 S CA -1.099 57.130 58.200 0.048 0.000 0.937 121 S CB 2.644 65.859 63.200 0.025 0.000 1.150 121 S HN 0.220 nan 8.310 nan 0.000 0.521 122 P HA 0.229 nan 4.420 nan 0.000 0.276 122 P C 0.288 177.625 177.300 0.061 0.000 1.253 122 P CA -0.032 63.115 63.100 0.079 0.000 0.766 122 P CB -0.009 31.753 31.700 0.102 0.000 0.845 123 G N 2.498 111.330 108.800 0.052 0.000 2.466 123 G HA2 0.153 4.080 3.960 -0.055 0.000 0.279 123 G HA3 0.153 4.080 3.960 -0.055 0.000 0.279 123 G C 0.882 175.814 174.900 0.054 0.000 1.410 123 G CA 0.277 45.402 45.100 0.042 0.000 1.065 123 G HN 0.539 nan 8.290 nan 0.000 0.547 124 S N -2.254 113.471 115.700 0.042 0.000 2.632 124 S HA 0.199 4.635 4.470 -0.055 0.000 0.237 124 S C 1.215 175.830 174.600 0.025 0.000 1.037 124 S CA -0.133 58.089 58.200 0.038 0.000 1.009 124 S CB 0.127 63.343 63.200 0.027 0.000 0.974 124 S HN 0.336 nan 8.310 nan 0.000 0.544 125 M N 2.844 122.464 119.600 0.032 0.000 3.596 125 M HA 0.556 5.003 4.480 -0.055 0.000 0.219 125 M C -0.224 176.100 176.300 0.040 0.000 1.471 125 M CA 0.076 55.396 55.300 0.033 0.000 1.644 125 M CB -0.613 32.020 32.600 0.055 0.000 1.083 125 M HN 0.564 nan 8.290 nan 0.000 0.579 126 A N 1.154 123.991 122.820 0.028 0.000 2.540 126 A HA 0.380 4.667 4.320 -0.055 0.000 0.291 126 A C 0.021 177.599 177.584 -0.010 0.000 1.083 126 A CA -0.712 51.347 52.037 0.037 0.000 0.650 126 A CB 0.859 19.903 19.000 0.073 0.000 1.292 126 A HN 0.564 nan 8.150 nan 0.000 0.435 127 E N -1.076 119.116 120.200 -0.015 0.000 2.208 127 E HA 0.061 4.378 4.350 -0.055 0.000 0.193 127 E C -0.812 175.480 176.600 -0.514 0.000 0.988 127 E CA 1.360 57.626 56.400 -0.224 0.000 0.828 127 E CB 0.018 29.639 29.700 -0.132 0.000 0.763 127 E HN 0.495 nan 8.360 nan 0.000 0.478 128 Y N -0.824 119.497 120.300 0.034 0.000 2.597 128 Y HA 0.411 4.930 4.550 -0.053 0.000 0.340 128 Y C -0.284 175.643 175.900 0.046 0.000 1.097 128 Y CA -1.255 56.867 58.100 0.037 0.000 1.037 128 Y CB 1.649 40.129 38.460 0.034 0.000 1.305 128 Y HN -0.186 nan 8.280 nan 0.000 0.463 129 M N 1.529 121.264 119.600 0.225 0.000 2.520 129 M HA 0.658 5.105 4.480 -0.055 0.000 0.280 129 M C -2.403 173.991 176.300 0.157 0.000 1.232 129 M CA -0.755 54.644 55.300 0.164 0.000 0.892 129 M CB 2.279 34.958 32.600 0.130 0.000 1.728 129 M HN 0.421 nan 8.290 nan 0.000 0.475 130 I N 2.786 123.453 120.570 0.161 0.000 2.385 130 I HA 0.557 4.694 4.170 -0.055 0.000 0.294 130 I C -0.666 175.591 176.117 0.233 0.000 0.988 130 I CA -0.866 60.529 61.300 0.157 0.000 1.265 130 I CB 1.804 39.887 38.000 0.139 0.000 1.388 130 I HN 0.603 nan 8.210 nan 0.000 0.480 131 V N 6.607 126.611 119.914 0.150 0.000 2.444 131 V HA 0.192 4.279 4.120 -0.055 0.000 0.294 131 V C 0.991 177.016 176.094 -0.115 0.000 1.022 131 V CA -0.695 61.675 62.300 0.117 0.000 0.850 131 V CB 1.733 33.603 31.823 0.079 0.000 0.992 131 V HN 0.802 nan 8.190 nan 0.000 0.426 132 D N 3.057 123.206 120.400 -0.419 0.000 2.117 132 D HA -0.090 4.517 4.640 -0.055 0.000 0.197 132 D C 0.886 176.977 176.300 -0.349 0.000 0.987 132 D CA 1.240 54.992 54.000 -0.413 0.000 0.829 132 D CB 0.483 40.899 40.800 -0.641 0.000 0.961 132 D HN 0.479 nan 8.370 nan 0.000 0.460 133 S N -2.073 113.355 115.700 -0.453 0.000 2.588 133 S HA 0.585 5.022 4.470 -0.055 0.000 0.275 133 S C 0.532 174.926 174.600 -0.343 0.000 1.130 133 S CA -0.108 57.852 58.200 -0.399 0.000 0.855 133 S CB 1.684 64.557 63.200 -0.546 0.000 1.116 133 S HN 0.220 nan 8.310 nan 0.000 0.472 134 A N 3.293 125.970 122.820 -0.238 0.000 1.851 134 A HA -0.116 4.170 4.320 -0.055 0.000 0.216 134 A C 1.934 179.426 177.584 -0.154 0.000 1.195 134 A CA 2.020 53.953 52.037 -0.174 0.000 0.622 134 A CB -1.077 17.932 19.000 0.013 0.000 0.831 134 A HN 0.995 nan 8.150 nan 0.000 0.444 135 R N -0.608 119.793 120.500 -0.165 0.000 2.316 135 R HA -0.178 4.129 4.340 -0.055 0.000 0.232 135 R C 1.114 177.374 176.300 -0.066 0.000 1.137 135 R CA 1.937 57.967 56.100 -0.117 0.000 1.012 135 R CB -0.977 29.214 30.300 -0.182 0.000 0.859 135 R HN 0.779 nan 8.270 nan 0.000 0.474 136 H N -0.098 118.894 119.070 -0.130 0.000 2.533 136 H HA 0.256 4.786 4.556 -0.043 0.000 0.271 136 H C -0.140 175.186 175.328 -0.003 0.000 1.000 136 H CA -0.583 55.437 56.048 -0.047 0.000 1.149 136 H CB 0.249 29.907 29.762 -0.173 0.000 1.375 136 H HN 0.053 nan 8.280 nan 0.000 0.582 137 L N 1.614 122.835 121.223 -0.004 0.000 2.313 137 L HA 0.364 4.671 4.340 -0.055 0.000 0.283 137 L C -0.685 176.222 176.870 0.062 0.000 1.013 137 L CA -0.859 53.922 54.840 -0.097 0.000 0.816 137 L CB 2.362 44.072 42.059 -0.582 0.000 1.236 137 L HN -0.076 nan 8.230 nan 0.000 0.419 138 V N 4.280 124.253 119.914 0.099 0.000 2.409 138 V HA 0.330 4.417 4.120 -0.055 0.000 0.291 138 V C -2.183 174.003 176.094 0.153 0.000 1.020 138 V CA -1.962 60.419 62.300 0.135 0.000 0.848 138 V CB 1.687 33.559 31.823 0.082 0.000 0.990 138 V HN 0.569 nan 8.190 nan 0.000 0.430 139 P HA 0.117 nan 4.420 nan 0.000 0.262 139 P C 0.772 178.123 177.300 0.084 0.000 1.199 139 P CA 0.362 63.556 63.100 0.158 0.000 0.763 139 P CB 0.336 32.092 31.700 0.094 0.000 0.790 140 I N 0.350 120.963 120.570 0.072 0.000 3.968 140 I HA 0.297 4.434 4.170 -0.055 0.000 0.328 140 I C 1.159 177.294 176.117 0.030 0.000 1.290 140 I CA 0.143 61.468 61.300 0.041 0.000 1.163 140 I CB -0.379 37.643 38.000 0.036 0.000 1.024 140 I HN 0.475 nan 8.210 nan 0.000 0.413 141 G N 3.655 112.477 108.800 0.036 0.000 2.591 141 G HA2 -0.409 3.518 3.960 -0.055 0.000 0.298 141 G HA3 -0.409 3.518 3.960 -0.055 0.000 0.298 141 G C 0.373 175.285 174.900 0.020 0.000 1.195 141 G CA 0.719 45.834 45.100 0.023 0.000 0.989 141 G HN 0.710 nan 8.290 nan 0.000 0.551 142 D N 1.001 121.408 120.400 0.012 0.000 2.427 142 D HA 0.263 4.869 4.640 -0.055 0.000 0.224 142 D C 1.078 177.381 176.300 0.006 0.000 1.157 142 D CA -0.286 53.719 54.000 0.009 0.000 0.828 142 D CB -0.310 40.493 40.800 0.005 0.000 0.974 142 D HN 0.528 nan 8.370 nan 0.000 0.498 143 L N 1.076 122.303 121.223 0.007 0.000 2.456 143 L HA 0.035 4.342 4.340 -0.055 0.000 0.272 143 L C 0.583 177.454 176.870 0.002 0.000 1.189 143 L CA -0.308 54.534 54.840 0.004 0.000 0.846 143 L CB 0.547 42.609 42.059 0.005 0.000 1.111 143 L HN -0.016 nan 8.230 nan 0.000 0.475 144 D N 4.795 125.193 120.400 -0.003 0.000 2.412 144 D HA 0.018 4.625 4.640 -0.055 0.000 0.257 144 D C -1.746 174.551 176.300 -0.005 0.000 1.217 144 D CA -1.242 52.755 54.000 -0.006 0.000 0.897 144 D CB 1.168 41.961 40.800 -0.012 0.000 1.132 144 D HN 0.177 nan 8.370 nan 0.000 0.493 145 P HA -0.127 nan 4.420 nan 0.000 0.220 145 P C 1.515 178.811 177.300 -0.005 0.000 1.148 145 P CA 0.286 63.385 63.100 -0.003 0.000 0.803 145 P CB 0.281 31.978 31.700 -0.005 0.000 0.782 146 V N 0.217 120.124 119.914 -0.012 0.000 2.343 146 V HA -0.246 3.841 4.120 -0.055 0.000 0.247 146 V C 2.343 178.435 176.094 -0.004 0.000 1.051 146 V CA 2.390 64.682 62.300 -0.013 0.000 1.036 146 V CB -1.497 30.310 31.823 -0.026 0.000 0.654 146 V HN 0.122 nan 8.190 nan 0.000 0.451 147 A N -0.880 121.939 122.820 -0.002 0.000 2.072 147 A HA 0.250 4.537 4.320 -0.055 0.000 0.216 147 A C 2.292 179.882 177.584 0.009 0.000 1.156 147 A CA 1.268 53.310 52.037 0.008 0.000 0.701 147 A CB -0.365 18.637 19.000 0.004 0.000 0.816 147 A HN 0.512 nan 8.150 nan 0.000 0.458 148 A N 0.190 123.014 122.820 0.006 0.000 1.897 148 A HA 0.248 4.535 4.320 -0.055 0.000 0.215 148 A C 2.458 180.051 177.584 0.014 0.000 1.181 148 A CA 1.689 53.732 52.037 0.009 0.000 0.620 148 A CB -0.935 18.072 19.000 0.011 0.000 0.821 148 A HN 0.920 nan 8.150 nan 0.000 0.443 149 A N 0.459 123.286 122.820 0.011 0.000 1.883 149 A HA -0.071 4.216 4.320 -0.055 0.000 0.217 149 A C 0.114 177.705 177.584 0.012 0.000 1.186 149 A CA 1.938 53.982 52.037 0.011 0.000 0.624 149 A CB -1.770 17.229 19.000 -0.001 0.000 0.822 149 A HN 0.436 nan 8.150 nan 0.000 0.444 150 P HA -0.095 nan 4.420 nan 0.000 0.223 150 P C 1.178 178.488 177.300 0.016 0.000 1.144 150 P CA 0.680 63.786 63.100 0.010 0.000 0.783 150 P CB -0.140 31.576 31.700 0.027 0.000 0.771 151 L N -0.992 120.242 121.223 0.019 0.000 2.201 151 L HA -0.115 4.192 4.340 -0.055 0.000 0.212 151 L C 2.368 179.272 176.870 0.057 0.000 1.105 151 L CA 1.966 56.817 54.840 0.018 0.000 0.775 151 L CB -1.605 40.457 42.059 0.004 0.000 0.913 151 L HN 0.145 nan 8.230 nan 0.000 0.440 152 T N -4.607 109.998 114.554 0.085 0.000 3.007 152 T HA -0.154 4.163 4.350 -0.055 0.000 0.270 152 T C 1.224 176.104 174.700 0.301 0.000 1.107 152 T CA 1.532 63.724 62.100 0.153 0.000 1.118 152 T CB 0.119 69.073 68.868 0.145 0.000 0.889 152 T HN 0.327 nan 8.240 nan 0.000 0.506 153 D N 0.158 120.678 120.400 0.199 0.000 2.846 153 D HA 0.357 4.964 4.640 -0.055 0.000 0.200 153 D C 2.088 178.404 176.300 0.027 0.000 1.421 153 D CA 0.586 54.676 54.000 0.149 0.000 1.400 153 D CB -0.505 40.308 40.800 0.021 0.000 1.461 153 D HN 0.228 nan 8.370 nan 0.000 0.352 154 A N 0.535 123.350 122.820 -0.008 0.000 2.076 154 A HA 0.155 4.442 4.320 -0.055 0.000 0.220 154 A C 1.995 179.546 177.584 -0.054 0.000 1.160 154 A CA 2.281 54.289 52.037 -0.047 0.000 0.653 154 A CB -0.851 18.126 19.000 -0.038 0.000 0.801 154 A HN 0.354 nan 8.150 nan 0.000 0.455 155 G N -0.642 108.155 108.800 -0.004 0.000 2.471 155 G HA2 0.090 4.017 3.960 -0.055 0.000 0.211 155 G HA3 0.090 4.017 3.960 -0.055 0.000 0.211 155 G C 1.379 176.331 174.900 0.086 0.000 1.194 155 G CA 0.731 45.835 45.100 0.007 0.000 0.816 155 G HN 0.370 nan 8.290 nan 0.000 0.545 156 L N 1.307 122.607 121.223 0.128 0.000 2.042 156 L HA -0.019 4.288 4.340 -0.055 0.000 0.210 156 L C 2.916 179.952 176.870 0.276 0.000 1.076 156 L CA 2.448 57.412 54.840 0.206 0.000 0.749 156 L CB -0.936 41.272 42.059 0.248 0.000 0.893 156 L HN 0.203 nan 8.230 nan 0.000 0.432 157 T N 0.308 114.996 114.554 0.223 0.000 2.674 157 T HA -0.075 4.242 4.350 -0.055 0.000 0.265 157 T C -0.488 174.380 174.700 0.280 0.000 1.039 157 T CA 1.904 64.134 62.100 0.217 0.000 1.150 157 T CB -1.021 67.890 68.868 0.072 0.000 0.864 157 T HN 0.305 nan 8.240 nan 0.000 0.427 158 P HA -0.024 nan 4.420 nan 0.000 0.219 158 P C 0.978 178.368 177.300 0.149 0.000 1.150 158 P CA 0.717 63.961 63.100 0.240 0.000 0.814 158 P CB -0.112 31.599 31.700 0.018 0.000 0.787 159 Y N -0.357 119.977 120.300 0.057 0.000 2.165 159 Y HA -0.284 4.233 4.550 -0.055 0.000 0.286 159 Y C 2.699 178.649 175.900 0.083 0.000 1.155 159 Y CA 1.980 60.104 58.100 0.041 0.000 1.164 159 Y CB -0.769 37.725 38.460 0.056 0.000 0.978 159 Y HN 0.019 nan 8.280 nan 0.000 0.513 160 H N -0.457 118.747 119.070 0.224 0.000 2.299 160 H HA -0.065 4.459 4.556 -0.053 0.000 0.302 160 H C 2.225 177.625 175.328 0.120 0.000 1.078 160 H CA 1.756 57.907 56.048 0.172 0.000 1.323 160 H CB -0.593 29.284 29.762 0.192 0.000 1.381 160 H HN 0.319 nan 8.280 nan 0.000 0.498 161 A N 0.799 123.689 122.820 0.116 0.000 1.903 161 A HA -0.204 4.083 4.320 -0.055 0.000 0.219 161 A C 2.609 180.219 177.584 0.043 0.000 1.191 161 A CA 2.105 54.210 52.037 0.113 0.000 0.638 161 A CB -1.085 18.072 19.000 0.262 0.000 0.823 161 A HN 0.537 nan 8.150 nan 0.000 0.451 162 I N -0.288 120.184 120.570 -0.162 0.000 2.179 162 I HA -0.231 3.905 4.170 -0.055 0.000 0.242 162 I C 2.689 178.676 176.117 -0.217 0.000 1.088 162 I CA 1.474 62.601 61.300 -0.289 0.000 1.357 162 I CB -0.340 37.369 38.000 -0.485 0.000 1.051 162 I HN 0.245 nan 8.210 nan 0.000 0.409 163 S N 0.488 116.000 115.700 -0.312 0.000 2.392 163 S HA -0.243 4.194 4.470 -0.055 0.000 0.232 163 S C 1.981 176.478 174.600 -0.173 0.000 1.041 163 S CA 1.360 59.406 58.200 -0.256 0.000 1.026 163 S CB -0.437 62.653 63.200 -0.182 0.000 0.845 163 S HN 0.387 nan 8.310 nan 0.000 0.465 164 R N 0.525 120.898 120.500 -0.211 0.000 2.193 164 R HA -0.048 4.259 4.340 -0.055 0.000 0.229 164 R C 1.409 177.600 176.300 -0.182 0.000 1.110 164 R CA 1.464 57.452 56.100 -0.187 0.000 0.988 164 R CB -0.142 30.036 30.300 -0.203 0.000 0.871 164 R HN 0.522 nan 8.270 nan 0.000 0.458 165 V N -3.199 116.606 119.914 -0.182 0.000 3.261 165 V HA 0.113 4.200 4.120 -0.055 0.000 0.330 165 V C 1.134 177.180 176.094 -0.080 0.000 1.461 165 V CA -0.263 61.927 62.300 -0.183 0.000 1.127 165 V CB 0.268 31.867 31.823 -0.374 0.000 1.044 165 V HN -0.004 nan 8.190 nan 0.000 0.499 166 L N 1.830 123.010 121.223 -0.072 0.000 2.043 166 L HA 0.068 4.375 4.340 -0.055 0.000 0.212 166 L C -0.104 176.750 176.870 -0.028 0.000 1.075 166 L CA 2.728 57.537 54.840 -0.051 0.000 0.752 166 L CB -1.487 40.519 42.059 -0.088 0.000 0.891 166 L HN 0.280 nan 8.230 nan 0.000 0.432 167 P HA -0.204 nan 4.420 nan 0.000 0.217 167 P C 1.998 179.294 177.300 -0.006 0.000 1.148 167 P CA 1.522 64.613 63.100 -0.015 0.000 0.834 167 P CB -0.109 31.582 31.700 -0.015 0.000 0.783 168 L N -1.826 119.392 121.223 -0.008 0.000 2.201 168 L HA -0.098 4.209 4.340 -0.055 0.000 0.212 168 L C 1.553 178.433 176.870 0.016 0.000 1.105 168 L CA 0.783 55.626 54.840 0.004 0.000 0.775 168 L CB -0.732 41.328 42.059 0.002 0.000 0.913 168 L HN -0.031 nan 8.230 nan 0.000 0.440 169 L N 0.805 122.042 121.223 0.022 0.000 2.955 169 L HA 0.180 4.487 4.340 -0.055 0.000 0.238 169 L C 1.085 177.969 176.870 0.023 0.000 1.359 169 L CA -0.638 54.224 54.840 0.035 0.000 1.214 169 L CB -1.012 41.079 42.059 0.053 0.000 1.600 169 L HN 0.091 nan 8.230 nan 0.000 0.442 170 G N 0.501 109.311 108.800 0.017 0.000 2.588 170 G HA2 0.329 4.256 3.960 -0.055 0.000 0.281 170 G HA3 0.329 4.256 3.960 -0.055 0.000 0.281 170 G C -2.527 172.383 174.900 0.017 0.000 1.236 170 G CA -1.170 43.939 45.100 0.014 0.000 0.969 170 G HN 0.084 nan 8.290 nan 0.000 0.504 171 P HA 0.176 nan 4.420 nan 0.000 0.261 171 P C 0.855 178.165 177.300 0.016 0.000 1.183 171 P CA 1.544 64.653 63.100 0.015 0.000 0.761 171 P CB 0.792 32.500 31.700 0.012 0.000 0.785 172 G N 1.876 110.686 108.800 0.017 0.000 2.278 172 G HA2 -0.218 3.709 3.960 -0.055 0.000 0.210 172 G HA3 -0.218 3.709 3.960 -0.055 0.000 0.210 172 G C 0.385 175.297 174.900 0.020 0.000 1.000 172 G CA 0.148 45.258 45.100 0.017 0.000 0.635 172 G HN 0.804 nan 8.290 nan 0.000 0.495 173 S N 0.115 115.829 115.700 0.024 0.000 2.593 173 S HA 0.643 5.080 4.470 -0.055 0.000 0.269 173 S C -0.060 174.561 174.600 0.036 0.000 1.334 173 S CA 0.941 59.158 58.200 0.030 0.000 1.015 173 S CB 1.856 65.076 63.200 0.035 0.000 0.912 173 S HN 0.697 nan 8.310 nan 0.000 0.541 174 T N 1.461 116.039 114.554 0.040 0.000 2.881 174 T HA 0.715 5.032 4.350 -0.055 0.000 0.290 174 T C -0.588 174.155 174.700 0.071 0.000 1.000 174 T CA -0.366 61.763 62.100 0.048 0.000 0.978 174 T CB 1.423 70.310 68.868 0.032 0.000 0.997 174 T HN 1.047 nan 8.240 nan 0.000 0.443 175 A N 2.762 125.645 122.820 0.106 0.000 2.342 175 A HA 0.821 5.108 4.320 -0.055 0.000 0.323 175 A C -0.705 176.980 177.584 0.169 0.000 1.125 175 A CA -0.609 51.541 52.037 0.188 0.000 0.785 175 A CB 1.098 20.266 19.000 0.281 0.000 1.221 175 A HN 0.657 nan 8.150 nan 0.000 0.463 176 V N 3.081 123.098 119.914 0.172 0.000 2.384 176 V HA 0.392 4.479 4.120 -0.055 0.000 0.287 176 V C -0.400 175.831 176.094 0.228 0.000 1.020 176 V CA -0.432 61.948 62.300 0.133 0.000 0.850 176 V CB 1.583 33.432 31.823 0.043 0.000 0.987 176 V HN 0.654 nan 8.190 nan 0.000 0.436 177 V N 6.700 126.748 119.914 0.223 0.000 2.370 177 V HA 0.483 4.569 4.120 -0.055 0.000 0.283 177 V C -0.056 176.170 176.094 0.221 0.000 1.023 177 V CA -0.386 62.097 62.300 0.306 0.000 0.857 177 V CB 1.641 33.645 31.823 0.300 0.000 0.985 177 V HN 0.641 nan 8.190 nan 0.000 0.443 178 I N 4.416 125.119 120.570 0.221 0.000 2.328 178 I HA 0.676 4.813 4.170 -0.055 0.000 0.287 178 I C 0.681 176.932 176.117 0.223 0.000 1.012 178 I CA -0.273 61.115 61.300 0.148 0.000 1.195 178 I CB 1.336 39.370 38.000 0.057 0.000 1.350 178 I HN 0.866 nan 8.210 nan 0.000 0.464 179 G N 4.639 113.538 108.800 0.166 0.000 2.607 179 G HA2 -0.100 3.827 3.960 -0.055 0.000 0.613 179 G HA3 -0.100 3.827 3.960 -0.055 0.000 0.613 179 G C -0.587 174.374 174.900 0.102 0.000 1.099 179 G CA -1.015 44.167 45.100 0.136 0.000 1.280 179 G HN 0.416 nan 8.290 nan 0.000 0.573 180 V N 2.182 122.125 119.914 0.049 0.000 2.248 180 V HA 0.523 4.610 4.120 -0.055 0.000 0.309 180 V C 1.567 177.650 176.094 -0.019 0.000 1.722 180 V CA 0.934 63.243 62.300 0.014 0.000 1.693 180 V CB -0.358 31.469 31.823 0.006 0.000 1.470 180 V HN 1.000 nan 8.190 nan 0.000 0.518 181 G N 0.999 109.787 108.800 -0.020 0.000 3.227 181 G HA2 0.485 4.411 3.960 -0.055 0.000 0.171 181 G HA3 0.485 4.411 3.960 -0.055 0.000 0.171 181 G C 1.121 176.021 174.900 -0.001 0.000 1.463 181 G CA 0.277 45.357 45.100 -0.033 0.000 1.016 181 G HN 0.425 nan 8.290 nan 0.000 0.594 182 G N -0.281 108.523 108.800 0.006 0.000 2.434 182 G HA2 -0.044 3.883 3.960 -0.055 0.000 0.214 182 G HA3 -0.044 3.883 3.960 -0.055 0.000 0.214 182 G C 1.745 176.658 174.900 0.022 0.000 1.202 182 G CA 0.995 46.132 45.100 0.061 0.000 0.788 182 G HN 0.273 nan 8.290 nan 0.000 0.539 183 L N 1.372 122.511 121.223 -0.139 0.000 2.072 183 L HA 0.175 4.482 4.340 -0.055 0.000 0.205 183 L C 3.090 179.544 176.870 -0.692 0.000 1.079 183 L CA 1.662 56.282 54.840 -0.366 0.000 0.752 183 L CB -0.912 40.930 42.059 -0.361 0.000 0.906 183 L HN 0.261 nan 8.230 nan 0.000 0.436 184 G N -1.340 107.054 108.800 -0.678 0.000 2.443 184 G HA2 -0.268 3.659 3.960 -0.055 0.000 0.219 184 G HA3 -0.268 3.659 3.960 -0.055 0.000 0.219 184 G C 1.488 176.216 174.900 -0.288 0.000 1.131 184 G CA 0.941 45.646 45.100 -0.657 0.000 0.775 184 G HN 0.628 nan 8.290 nan 0.000 0.547 185 H N -0.422 118.491 119.070 -0.260 0.000 2.563 185 H HA 0.216 4.735 4.556 -0.062 0.000 0.264 185 H C 1.727 176.964 175.328 -0.153 0.000 0.957 185 H CA 0.717 56.655 56.048 -0.182 0.000 1.173 185 H CB 0.007 29.655 29.762 -0.190 0.000 1.420 185 H HN 0.188 nan 8.280 nan 0.000 0.551 186 V N 0.827 120.339 119.914 -0.670 0.000 2.500 186 V HA 0.033 4.119 4.120 -0.055 0.000 0.243 186 V C 3.035 178.958 176.094 -0.285 0.000 1.039 186 V CA 1.133 63.138 62.300 -0.491 0.000 1.053 186 V CB -0.827 30.773 31.823 -0.371 0.000 0.695 186 V HN 0.550 nan 8.190 nan 0.000 0.463 187 G N 1.042 109.645 108.800 -0.327 0.000 2.574 187 G HA2 -0.320 3.607 3.960 -0.055 0.000 0.220 187 G HA3 -0.320 3.607 3.960 -0.055 0.000 0.220 187 G C 1.563 176.382 174.900 -0.135 0.000 1.173 187 G CA 1.645 46.603 45.100 -0.237 0.000 0.772 187 G HN 0.485 nan 8.290 nan 0.000 0.585 188 I N 0.383 120.887 120.570 -0.111 0.000 2.208 188 I HA -0.265 3.872 4.170 -0.055 0.000 0.245 188 I C 3.064 179.150 176.117 -0.052 0.000 1.097 188 I CA 1.604 62.875 61.300 -0.048 0.000 1.363 188 I CB -0.309 37.676 38.000 -0.023 0.000 1.051 188 I HN 0.305 nan 8.210 nan 0.000 0.413 189 Q N 0.322 120.074 119.800 -0.079 0.000 2.172 189 Q HA -0.089 4.217 4.340 -0.055 0.000 0.200 189 Q C 2.355 178.335 176.000 -0.033 0.000 0.964 189 Q CA 1.196 56.968 55.803 -0.052 0.000 0.855 189 Q CB 0.013 28.710 28.738 -0.068 0.000 0.918 189 Q HN 0.542 nan 8.270 nan 0.000 0.444 190 I N 0.659 121.204 120.570 -0.042 0.000 2.202 190 I HA -0.279 3.857 4.170 -0.055 0.000 0.242 190 I C 2.118 178.211 176.117 -0.040 0.000 1.091 190 I CA 0.975 62.273 61.300 -0.003 0.000 1.368 190 I CB -0.192 37.819 38.000 0.018 0.000 1.058 190 I HN 0.189 nan 8.210 nan 0.000 0.410 191 L N 0.262 121.439 121.223 -0.077 0.000 2.051 191 L HA -0.274 4.033 4.340 -0.055 0.000 0.214 191 L C 2.697 179.551 176.870 -0.026 0.000 1.076 191 L CA 1.663 56.461 54.840 -0.069 0.000 0.758 191 L CB -0.499 41.529 42.059 -0.052 0.000 0.890 191 L HN 0.202 nan 8.230 nan 0.000 0.433 192 R N -1.064 119.427 120.500 -0.014 0.000 2.161 192 R HA 0.009 4.316 4.340 -0.055 0.000 0.213 192 R C 2.341 178.644 176.300 0.005 0.000 1.055 192 R CA 0.896 56.996 56.100 0.000 0.000 0.996 192 R CB -0.218 30.084 30.300 0.004 0.000 0.901 192 R HN 0.341 nan 8.270 nan 0.000 0.456 193 A N 0.825 123.650 122.820 0.009 0.000 1.898 193 A HA -0.070 4.217 4.320 -0.055 0.000 0.214 193 A C 1.986 179.584 177.584 0.023 0.000 1.183 193 A CA 1.367 53.417 52.037 0.021 0.000 0.622 193 A CB -0.111 18.911 19.000 0.036 0.000 0.824 193 A HN 0.218 nan 8.150 nan 0.000 0.444 194 V N -2.197 117.725 119.914 0.014 0.000 3.542 194 V HA 0.414 4.501 4.120 -0.055 0.000 0.296 194 V C 0.400 176.487 176.094 -0.012 0.000 1.364 194 V CA 0.678 62.981 62.300 0.005 0.000 1.118 194 V CB -1.168 30.649 31.823 -0.010 0.000 0.972 194 V HN 0.770 nan 8.190 nan 0.000 0.430 195 S N -0.815 114.880 115.700 -0.007 0.000 2.656 195 S HA 0.824 5.260 4.470 -0.055 0.000 0.273 195 S C 0.096 174.700 174.600 0.007 0.000 1.168 195 S CA 0.005 58.203 58.200 -0.003 0.000 0.817 195 S CB 1.445 64.641 63.200 -0.006 0.000 1.146 195 S HN 1.058 nan 8.310 nan 0.000 0.475 196 A N 0.108 122.935 122.820 0.011 0.000 2.430 196 A HA 0.788 5.075 4.320 -0.055 0.000 0.243 196 A C 1.017 178.614 177.584 0.021 0.000 1.254 196 A CA 0.190 52.236 52.037 0.015 0.000 0.914 196 A CB -0.897 18.111 19.000 0.014 0.000 0.998 196 A HN 1.601 nan 8.150 nan 0.000 0.515 197 A N 0.643 123.479 122.820 0.027 0.000 2.561 197 A HA 0.328 4.614 4.320 -0.055 0.000 0.234 197 A C 0.674 178.281 177.584 0.038 0.000 1.055 197 A CA -0.002 52.058 52.037 0.039 0.000 0.756 197 A CB -0.173 18.864 19.000 0.061 0.000 0.986 197 A HN 0.617 nan 8.150 nan 0.000 0.505 198 R N 2.603 123.127 120.500 0.039 0.000 2.248 198 R HA 0.405 4.711 4.340 -0.055 0.000 0.328 198 R C -1.118 175.210 176.300 0.048 0.000 1.067 198 R CA -0.318 55.804 56.100 0.037 0.000 0.924 198 R CB 0.202 30.520 30.300 0.030 0.000 1.013 198 R HN 0.444 nan 8.270 nan 0.000 0.454 199 V N 7.266 127.208 119.914 0.047 0.000 2.432 199 V HA 0.300 4.386 4.120 -0.055 0.000 0.275 199 V C 0.370 176.496 176.094 0.054 0.000 1.043 199 V CA -0.427 61.909 62.300 0.060 0.000 0.925 199 V CB 1.221 33.076 31.823 0.054 0.000 0.985 199 V HN 0.709 nan 8.190 nan 0.000 0.466 200 I N 4.290 124.899 120.570 0.065 0.000 2.382 200 I HA 0.653 4.790 4.170 -0.055 0.000 0.286 200 I C 0.330 176.487 176.117 0.066 0.000 1.002 200 I CA -0.406 60.926 61.300 0.053 0.000 1.135 200 I CB 1.695 39.721 38.000 0.044 0.000 1.288 200 I HN 0.678 nan 8.210 nan 0.000 0.448 201 A N 6.423 129.276 122.820 0.056 0.000 2.303 201 A HA 0.834 5.121 4.320 -0.055 0.000 0.317 201 A C -0.601 177.013 177.584 0.050 0.000 1.149 201 A CA -0.462 51.614 52.037 0.064 0.000 0.822 201 A CB 1.223 20.255 19.000 0.053 0.000 1.131 201 A HN 0.457 nan 8.150 nan 0.000 0.493 202 V N 2.717 122.666 119.914 0.058 0.000 2.531 202 V HA 0.522 4.609 4.120 -0.055 0.000 0.301 202 V C -0.644 175.475 176.094 0.041 0.000 1.034 202 V CA -0.508 61.816 62.300 0.040 0.000 0.865 202 V CB 1.673 33.515 31.823 0.033 0.000 0.995 202 V HN 1.037 nan 8.190 nan 0.000 0.424 203 D N 2.058 122.473 120.400 0.025 0.000 2.610 203 D HA 0.380 4.987 4.640 -0.055 0.000 0.271 203 D C 0.390 176.696 176.300 0.011 0.000 1.174 203 D CA -0.601 53.412 54.000 0.021 0.000 0.949 203 D CB 2.937 43.747 40.800 0.017 0.000 1.430 203 D HN 0.360 nan 8.370 nan 0.000 0.467 204 L N 0.463 121.691 121.223 0.008 0.000 2.162 204 L HA 0.075 4.382 4.340 -0.055 0.000 0.205 204 L C 0.274 177.146 176.870 0.004 0.000 1.086 204 L CA 0.974 55.817 54.840 0.005 0.000 0.778 204 L CB 0.261 42.323 42.059 0.006 0.000 0.928 204 L HN 0.385 nan 8.230 nan 0.000 0.446 205 D N -2.182 118.220 120.400 0.004 0.000 2.362 205 D HA 0.097 4.704 4.640 -0.055 0.000 0.247 205 D C 0.542 176.842 176.300 0.000 0.000 1.050 205 D CA -0.460 53.542 54.000 0.003 0.000 0.839 205 D CB 1.407 42.208 40.800 0.003 0.000 1.283 205 D HN -0.109 nan 8.370 nan 0.000 0.477 206 D N 1.972 122.373 120.400 0.001 0.000 2.149 206 D HA -0.194 4.413 4.640 -0.055 0.000 0.194 206 D C 1.036 177.335 176.300 -0.003 0.000 1.001 206 D CA 1.236 55.236 54.000 0.000 0.000 0.849 206 D CB -0.020 40.781 40.800 0.001 0.000 0.939 206 D HN 0.651 nan 8.370 nan 0.000 0.449 207 D N -0.700 119.698 120.400 -0.004 0.000 2.219 207 D HA -0.095 4.512 4.640 -0.055 0.000 0.205 207 D C 1.845 178.134 176.300 -0.019 0.000 0.970 207 D CA 0.677 54.672 54.000 -0.008 0.000 0.851 207 D CB 0.276 41.072 40.800 -0.007 0.000 0.943 207 D HN -0.095 nan 8.370 nan 0.000 0.488 208 R N -0.107 120.381 120.500 -0.019 0.000 2.090 208 R HA 0.050 4.356 4.340 -0.055 0.000 0.228 208 R C 2.384 178.670 176.300 -0.023 0.000 1.110 208 R CA 0.356 56.438 56.100 -0.030 0.000 0.973 208 R CB -0.908 29.380 30.300 -0.020 0.000 0.869 208 R HN 0.347 nan 8.270 nan 0.000 0.440 209 L N 0.368 121.586 121.223 -0.009 0.000 2.079 209 L HA -0.151 4.156 4.340 -0.055 0.000 0.210 209 L C 2.510 179.377 176.870 -0.006 0.000 1.081 209 L CA 1.372 56.210 54.840 -0.003 0.000 0.752 209 L CB -0.704 41.357 42.059 0.003 0.000 0.896 209 L HN 0.143 nan 8.230 nan 0.000 0.433 210 A N 0.194 123.009 122.820 -0.008 0.000 1.877 210 A HA -0.246 4.040 4.320 -0.055 0.000 0.216 210 A C 2.195 179.768 177.584 -0.017 0.000 1.186 210 A CA 1.690 53.723 52.037 -0.006 0.000 0.620 210 A CB -0.738 18.260 19.000 -0.003 0.000 0.822 210 A HN 0.318 nan 8.150 nan 0.000 0.443 211 L N -0.133 121.063 121.223 -0.044 0.000 2.079 211 L HA -0.114 4.193 4.340 -0.055 0.000 0.210 211 L C 2.633 179.454 176.870 -0.082 0.000 1.081 211 L CA 2.213 56.992 54.840 -0.102 0.000 0.752 211 L CB -1.014 40.947 42.059 -0.163 0.000 0.896 211 L HN 0.373 nan 8.230 nan 0.000 0.433 212 A N -0.536 122.260 122.820 -0.040 0.000 1.877 212 A HA -0.175 4.111 4.320 -0.055 0.000 0.216 212 A C 2.268 179.850 177.584 -0.002 0.000 1.186 212 A CA 1.441 53.470 52.037 -0.014 0.000 0.620 212 A CB -0.454 18.549 19.000 0.004 0.000 0.822 212 A HN 0.431 nan 8.150 nan 0.000 0.443 213 R N 0.095 120.596 120.500 0.002 0.000 2.073 213 R HA -0.131 4.176 4.340 -0.055 0.000 0.234 213 R C 1.767 178.076 176.300 0.015 0.000 1.134 213 R CA 1.606 57.712 56.100 0.010 0.000 0.952 213 R CB -1.073 29.234 30.300 0.011 0.000 0.850 213 R HN 0.736 nan 8.270 nan 0.000 0.433 214 E N 0.611 120.819 120.200 0.015 0.000 2.273 214 E HA -0.133 4.184 4.350 -0.055 0.000 0.198 214 E C 1.506 178.136 176.600 0.051 0.000 1.002 214 E CA 1.495 57.919 56.400 0.040 0.000 0.828 214 E CB 0.120 29.854 29.700 0.057 0.000 0.747 214 E HN 0.307 nan 8.360 nan 0.000 0.491 215 V N -5.171 114.756 119.914 0.023 0.000 3.528 215 V HA 0.534 4.621 4.120 -0.055 0.000 0.294 215 V C 0.997 177.103 176.094 0.020 0.000 1.404 215 V CA 0.320 62.639 62.300 0.033 0.000 1.065 215 V CB 0.682 32.517 31.823 0.020 0.000 0.904 215 V HN 0.184 nan 8.190 nan 0.000 0.435 216 G N -0.113 108.698 108.800 0.019 0.000 2.273 216 G HA2 0.083 4.010 3.960 -0.055 0.000 0.162 216 G HA3 0.083 4.010 3.960 -0.055 0.000 0.162 216 G C 0.397 175.307 174.900 0.017 0.000 1.006 216 G CA -0.033 45.077 45.100 0.017 0.000 0.704 216 G HN 1.504 nan 8.290 nan 0.000 0.487 217 A N 0.868 123.698 122.820 0.017 0.000 2.548 217 A HA 0.455 4.742 4.320 -0.055 0.000 0.247 217 A C 1.321 178.918 177.584 0.022 0.000 1.067 217 A CA 0.980 53.031 52.037 0.022 0.000 0.757 217 A CB 0.185 19.199 19.000 0.024 0.000 0.996 217 A HN 0.268 nan 8.150 nan 0.000 0.504 218 D N 1.321 121.736 120.400 0.024 0.000 2.144 218 D HA 0.059 4.666 4.640 -0.055 0.000 0.199 218 D C 0.897 177.209 176.300 0.020 0.000 0.984 218 D CA 2.075 56.088 54.000 0.022 0.000 0.834 218 D CB 0.150 40.964 40.800 0.024 0.000 0.955 218 D HN 0.732 nan 8.370 nan 0.000 0.465 219 A N -0.527 122.307 122.820 0.023 0.000 2.593 219 A HA 0.717 5.004 4.320 -0.055 0.000 0.290 219 A C -1.636 175.962 177.584 0.022 0.000 1.126 219 A CA -0.183 51.866 52.037 0.020 0.000 0.695 219 A CB 2.037 21.048 19.000 0.019 0.000 1.290 219 A HN 0.060 nan 8.150 nan 0.000 0.414 220 A N 0.083 122.914 122.820 0.018 0.000 2.408 220 A HA 0.671 4.958 4.320 -0.055 0.000 0.295 220 A C -1.398 176.195 177.584 0.015 0.000 1.040 220 A CA -0.377 51.671 52.037 0.018 0.000 0.707 220 A CB 1.296 20.304 19.000 0.014 0.000 1.235 220 A HN 1.434 nan 8.150 nan 0.000 0.418 221 V N 2.200 122.124 119.914 0.016 0.000 2.555 221 V HA 0.409 4.496 4.120 -0.055 0.000 0.302 221 V C -0.013 176.086 176.094 0.009 0.000 1.038 221 V CA -0.838 61.469 62.300 0.012 0.000 0.887 221 V CB 2.026 33.856 31.823 0.011 0.000 0.991 221 V HN 0.899 nan 8.190 nan 0.000 0.434 222 K N 2.948 123.351 120.400 0.005 0.000 2.378 222 K HA 0.239 4.526 4.320 -0.055 0.000 0.288 222 K C 0.408 177.009 176.600 0.000 0.000 1.057 222 K CA 0.618 56.906 56.287 0.003 0.000 0.971 222 K CB 0.596 33.096 32.500 0.001 0.000 0.975 222 K HN 0.778 nan 8.250 nan 0.000 0.475 223 S N 2.882 118.583 115.700 0.001 0.000 2.598 223 S HA 0.565 5.001 4.470 -0.055 0.000 0.256 223 S C 0.361 174.955 174.600 -0.010 0.000 1.350 223 S CA 0.661 58.858 58.200 -0.004 0.000 0.984 223 S CB -0.109 63.089 63.200 -0.003 0.000 0.930 223 S HN 1.028 nan 8.310 nan 0.000 0.577 224 G N 0.644 109.434 108.800 -0.017 0.000 2.582 224 G HA2 0.176 4.103 3.960 -0.055 0.000 0.222 224 G HA3 0.176 4.103 3.960 -0.055 0.000 0.222 224 G C 0.676 175.563 174.900 -0.021 0.000 1.311 224 G CA 0.050 45.138 45.100 -0.020 0.000 0.915 224 G HN 1.496 nan 8.290 nan 0.000 0.528 225 A N -0.704 122.103 122.820 -0.020 0.000 1.869 225 A HA 0.134 4.421 4.320 -0.055 0.000 0.218 225 A C 3.034 180.607 177.584 -0.018 0.000 1.203 225 A CA 3.633 55.657 52.037 -0.020 0.000 0.638 225 A CB -1.324 17.665 19.000 -0.018 0.000 0.831 225 A HN 2.529 nan 8.150 nan 0.000 0.450 226 G N -0.955 107.837 108.800 -0.014 0.000 2.501 226 G HA2 0.016 3.943 3.960 -0.055 0.000 0.220 226 G HA3 0.016 3.943 3.960 -0.055 0.000 0.220 226 G C 1.597 176.490 174.900 -0.011 0.000 1.114 226 G CA 1.492 46.586 45.100 -0.011 0.000 0.757 226 G HN 0.886 nan 8.290 nan 0.000 0.559 227 A N 1.633 124.445 122.820 -0.012 0.000 1.859 227 A HA 0.047 4.334 4.320 -0.055 0.000 0.218 227 A C 2.908 180.485 177.584 -0.013 0.000 1.209 227 A CA 2.941 54.971 52.037 -0.011 0.000 0.639 227 A CB -1.293 17.699 19.000 -0.013 0.000 0.835 227 A HN 1.076 nan 8.150 nan 0.000 0.450 228 A N -0.118 122.691 122.820 -0.019 0.000 1.909 228 A HA -0.360 3.927 4.320 -0.055 0.000 0.221 228 A C 1.775 179.349 177.584 -0.017 0.000 1.223 228 A CA 2.530 54.554 52.037 -0.021 0.000 0.658 228 A CB -1.091 17.893 19.000 -0.026 0.000 0.831 228 A HN 0.567 nan 8.150 nan 0.000 0.462 229 D N -0.314 120.077 120.400 -0.014 0.000 2.104 229 D HA -0.060 4.547 4.640 -0.055 0.000 0.194 229 D C 2.243 178.539 176.300 -0.008 0.000 0.994 229 D CA 1.715 55.708 54.000 -0.011 0.000 0.830 229 D CB -0.665 40.128 40.800 -0.010 0.000 0.959 229 D HN 0.485 nan 8.370 nan 0.000 0.452 230 A N 0.460 123.277 122.820 -0.006 0.000 1.972 230 A HA -0.137 4.150 4.320 -0.055 0.000 0.219 230 A C 2.358 179.942 177.584 -0.001 0.000 1.169 230 A CA 0.909 52.944 52.037 -0.003 0.000 0.635 230 A CB -0.607 18.392 19.000 -0.001 0.000 0.810 230 A HN 0.208 nan 8.150 nan 0.000 0.446 231 I N -1.271 119.297 120.570 -0.003 0.000 2.206 231 I HA -0.195 3.942 4.170 -0.055 0.000 0.239 231 I C 2.676 178.792 176.117 -0.003 0.000 1.078 231 I CA 0.974 62.273 61.300 -0.001 0.000 1.367 231 I CB -0.412 37.586 38.000 -0.005 0.000 1.078 231 I HN 0.241 nan 8.210 nan 0.000 0.413 232 R N 0.629 121.125 120.500 -0.007 0.000 2.117 232 R HA -0.258 4.048 4.340 -0.055 0.000 0.243 232 R C 2.127 178.425 176.300 -0.003 0.000 1.143 232 R CA 1.667 57.763 56.100 -0.007 0.000 0.968 232 R CB -0.469 29.825 30.300 -0.010 0.000 0.863 232 R HN 0.282 nan 8.270 nan 0.000 0.444 233 E N 0.850 121.048 120.200 -0.002 0.000 2.267 233 E HA -0.143 4.173 4.350 -0.055 0.000 0.197 233 E C 1.508 178.109 176.600 0.002 0.000 0.998 233 E CA 1.070 57.470 56.400 -0.000 0.000 0.830 233 E CB 0.009 29.708 29.700 -0.000 0.000 0.751 233 E HN 0.345 nan 8.360 nan 0.000 0.491 234 L N -1.175 120.050 121.223 0.004 0.000 2.515 234 L HA 0.131 4.438 4.340 -0.055 0.000 0.223 234 L C 1.828 178.702 176.870 0.007 0.000 1.079 234 L CA 0.981 55.825 54.840 0.007 0.000 0.857 234 L CB 0.130 42.194 42.059 0.009 0.000 1.050 234 L HN 0.131 nan 8.230 nan 0.000 0.476 235 T N -2.890 111.667 114.554 0.005 0.000 3.122 235 T HA 0.408 4.725 4.350 -0.055 0.000 0.250 235 T C 1.100 175.803 174.700 0.004 0.000 1.067 235 T CA 0.249 62.353 62.100 0.006 0.000 0.966 235 T CB 0.174 69.044 68.868 0.003 0.000 1.002 235 T HN 0.360 nan 8.240 nan 0.000 0.542 236 G N 0.798 109.601 108.800 0.004 0.000 2.692 236 G HA2 -0.003 3.923 3.960 -0.055 0.000 0.248 236 G HA3 -0.003 3.923 3.960 -0.055 0.000 0.248 236 G C 0.451 175.351 174.900 0.000 0.000 1.340 236 G CA -0.454 44.647 45.100 0.003 0.000 0.896 236 G HN 1.104 nan 8.290 nan 0.000 0.570 237 G N -0.873 107.927 108.800 0.000 0.000 3.581 237 G HA2 0.450 4.376 3.960 -0.055 0.000 0.255 237 G HA3 0.450 4.376 3.960 -0.055 0.000 0.255 237 G C 0.653 175.552 174.900 -0.002 0.000 1.121 237 G CA 1.094 46.193 45.100 -0.003 0.000 1.739 237 G HN 0.805 nan 8.290 nan 0.000 0.646 238 Q N -0.087 119.712 119.800 -0.002 0.000 2.279 238 Q HA 0.372 4.679 4.340 -0.055 0.000 0.261 238 Q C 1.039 177.036 176.000 -0.006 0.000 0.796 238 Q CA 0.580 56.383 55.803 -0.001 0.000 0.971 238 Q CB 0.907 29.648 28.738 0.004 0.000 1.179 238 Q HN 0.716 nan 8.270 nan 0.000 0.505 239 G N 1.074 109.869 108.800 -0.008 0.000 2.787 239 G HA2 -0.119 3.808 3.960 -0.055 0.000 0.685 239 G HA3 -0.119 3.808 3.960 -0.055 0.000 0.685 239 G C -0.366 174.526 174.900 -0.012 0.000 1.437 239 G CA -0.352 44.740 45.100 -0.014 0.000 0.872 239 G HN 0.523 nan 8.290 nan 0.000 0.566 240 A N 0.321 123.130 122.820 -0.019 0.000 2.425 240 A HA 0.674 4.961 4.320 -0.055 0.000 0.249 240 A C 1.690 179.261 177.584 -0.022 0.000 1.084 240 A CA 1.157 53.185 52.037 -0.015 0.000 0.781 240 A CB 0.303 19.291 19.000 -0.020 0.000 1.019 240 A HN 1.641 nan 8.150 nan 0.000 0.490 241 T N 1.270 115.822 114.554 -0.004 0.000 2.720 241 T HA 0.158 4.475 4.350 -0.055 0.000 0.268 241 T C 0.857 175.540 174.700 -0.028 0.000 1.037 241 T CA 1.893 63.992 62.100 -0.002 0.000 1.144 241 T CB -0.179 68.701 68.868 0.021 0.000 0.864 241 T HN 1.227 nan 8.240 nan 0.000 0.444 242 A N 0.217 123.003 122.820 -0.057 0.000 2.515 242 A HA 0.667 4.954 4.320 -0.055 0.000 0.298 242 A C -1.460 175.945 177.584 -0.297 0.000 1.059 242 A CA -0.638 51.274 52.037 -0.208 0.000 0.698 242 A CB 1.827 20.704 19.000 -0.204 0.000 1.289 242 A HN 0.084 nan 8.150 nan 0.000 0.404 243 V N 1.875 121.484 119.914 -0.509 0.000 2.447 243 V HA 0.442 4.529 4.120 -0.055 0.000 0.292 243 V C -1.484 174.271 176.094 -0.565 0.000 1.021 243 V CA -0.188 61.889 62.300 -0.371 0.000 0.850 243 V CB 0.881 32.569 31.823 -0.226 0.000 1.005 243 V HN 0.686 nan 8.190 nan 0.000 0.426 244 F N 2.656 122.543 119.950 -0.105 0.000 2.361 244 F HA 0.449 4.944 4.527 -0.053 0.000 0.364 244 F C 0.430 175.940 175.800 -0.484 0.000 1.120 244 F CA -0.598 57.223 58.000 -0.300 0.000 1.102 244 F CB 1.179 40.036 39.000 -0.237 0.000 1.183 244 F HN 0.409 nan 8.300 nan 0.000 0.476 245 D N 3.924 124.097 120.400 -0.379 0.000 2.479 245 D HA 0.155 4.762 4.640 -0.055 0.000 0.218 245 D C 0.177 176.282 176.300 -0.325 0.000 1.131 245 D CA -0.341 53.503 54.000 -0.261 0.000 0.916 245 D CB 0.073 40.775 40.800 -0.163 0.000 1.022 245 D HN 0.293 nan 8.370 nan 0.000 0.515 246 F N 2.102 122.093 119.950 0.069 0.000 2.795 246 F HA 0.037 4.532 4.527 -0.054 0.000 0.303 246 F C 1.769 177.580 175.800 0.018 0.000 1.186 246 F CA -0.096 57.931 58.000 0.044 0.000 1.415 246 F CB 0.151 39.174 39.000 0.039 0.000 1.106 246 F HN 0.242 nan 8.300 nan 0.000 0.558 247 V N -1.012 118.969 119.914 0.112 0.000 2.854 247 V HA 0.320 4.407 4.120 -0.055 0.000 0.236 247 V C 1.980 178.153 176.094 0.132 0.000 1.157 247 V CA 0.871 63.231 62.300 0.100 0.000 1.187 247 V CB -0.356 31.499 31.823 0.054 0.000 0.949 247 V HN 0.305 nan 8.190 nan 0.000 0.488 248 G N 0.834 109.663 108.800 0.048 0.000 2.155 248 G HA2 -0.164 3.762 3.960 -0.055 0.000 0.257 248 G HA3 -0.164 3.762 3.960 -0.055 0.000 0.257 248 G C 0.270 175.195 174.900 0.042 0.000 0.983 248 G CA 0.474 45.604 45.100 0.050 0.000 0.676 248 G HN 1.070 nan 8.290 nan 0.000 0.528 249 A N -0.868 121.879 122.820 -0.122 0.000 2.286 249 A HA 0.731 5.018 4.320 -0.055 0.000 0.286 249 A C 1.321 178.791 177.584 -0.191 0.000 1.097 249 A CA 0.959 52.783 52.037 -0.354 0.000 0.821 249 A CB 0.657 19.224 19.000 -0.721 0.000 1.076 249 A HN 0.480 nan 8.150 nan 0.000 0.490 250 Q N 1.075 120.775 119.800 -0.167 0.000 2.173 250 Q HA -0.201 4.106 4.340 -0.055 0.000 0.208 250 Q C 2.150 178.070 176.000 -0.132 0.000 0.989 250 Q CA 2.947 58.662 55.803 -0.146 0.000 0.872 250 Q CB -0.413 28.243 28.738 -0.137 0.000 0.909 250 Q HN 0.968 nan 8.270 nan 0.000 0.420 251 S N -1.791 113.832 115.700 -0.128 0.000 2.387 251 S HA -0.130 4.307 4.470 -0.055 0.000 0.226 251 S C 2.026 176.572 174.600 -0.091 0.000 1.026 251 S CA 1.346 59.486 58.200 -0.099 0.000 0.972 251 S CB -0.966 62.180 63.200 -0.089 0.000 0.814 251 S HN 0.593 nan 8.310 nan 0.000 0.477 252 T N 1.183 115.676 114.554 -0.100 0.000 2.812 252 T HA 0.121 4.438 4.350 -0.055 0.000 0.264 252 T C 1.905 176.553 174.700 -0.086 0.000 1.042 252 T CA 0.986 63.038 62.100 -0.079 0.000 1.140 252 T CB -0.869 67.959 68.868 -0.067 0.000 0.870 252 T HN 0.402 nan 8.240 nan 0.000 0.445 253 I N 1.953 122.464 120.570 -0.099 0.000 2.163 253 I HA -0.189 3.948 4.170 -0.055 0.000 0.243 253 I C 2.550 178.605 176.117 -0.103 0.000 1.085 253 I CA 1.810 63.046 61.300 -0.106 0.000 1.347 253 I CB -0.603 37.329 38.000 -0.112 0.000 1.044 253 I HN 0.221 nan 8.210 nan 0.000 0.408 254 D N 0.666 121.006 120.400 -0.100 0.000 2.116 254 D HA -0.167 4.440 4.640 -0.055 0.000 0.193 254 D C 2.164 178.420 176.300 -0.074 0.000 0.998 254 D CA 1.789 55.736 54.000 -0.087 0.000 0.836 254 D CB -0.458 40.293 40.800 -0.081 0.000 0.951 254 D HN 0.267 nan 8.370 nan 0.000 0.449 255 T N 0.843 115.355 114.554 -0.069 0.000 2.665 255 T HA -0.179 4.138 4.350 -0.055 0.000 0.268 255 T C 1.981 176.642 174.700 -0.066 0.000 1.035 255 T CA 1.783 63.847 62.100 -0.059 0.000 1.151 255 T CB -0.368 68.469 68.868 -0.051 0.000 0.862 255 T HN 0.231 nan 8.240 nan 0.000 0.438 256 A N 1.352 124.123 122.820 -0.081 0.000 1.940 256 A HA -0.217 4.070 4.320 -0.055 0.000 0.219 256 A C 2.267 179.790 177.584 -0.102 0.000 1.176 256 A CA 1.733 53.710 52.037 -0.101 0.000 0.631 256 A CB -0.641 18.282 19.000 -0.129 0.000 0.814 256 A HN 0.607 nan 8.150 nan 0.000 0.446 257 Q N -0.870 118.874 119.800 -0.095 0.000 2.119 257 Q HA -0.210 4.096 4.340 -0.055 0.000 0.201 257 Q C 2.013 177.970 176.000 -0.072 0.000 0.972 257 Q CA 1.586 57.337 55.803 -0.087 0.000 0.847 257 Q CB -0.197 28.494 28.738 -0.080 0.000 0.903 257 Q HN 0.806 nan 8.270 nan 0.000 0.433 258 Q N 0.095 119.858 119.800 -0.062 0.000 2.472 258 Q HA -0.052 4.255 4.340 -0.055 0.000 0.208 258 Q C 1.773 177.744 176.000 -0.048 0.000 0.958 258 Q CA 0.965 56.738 55.803 -0.050 0.000 0.932 258 Q CB 0.395 29.107 28.738 -0.043 0.000 1.007 258 Q HN 0.345 nan 8.270 nan 0.000 0.508 259 V N -5.125 114.756 119.914 -0.054 0.000 3.604 259 V HA 0.256 4.343 4.120 -0.055 0.000 0.277 259 V C 0.689 176.752 176.094 -0.052 0.000 1.399 259 V CA -0.490 61.782 62.300 -0.047 0.000 1.034 259 V CB 0.397 32.196 31.823 -0.040 0.000 0.824 259 V HN 0.020 nan 8.190 nan 0.000 0.439 260 V N 2.238 122.111 119.914 -0.068 0.000 2.924 260 V HA 0.725 4.811 4.120 -0.055 0.000 0.305 260 V C 0.983 177.046 176.094 -0.053 0.000 1.073 260 V CA 0.275 62.532 62.300 -0.072 0.000 1.098 260 V CB 1.129 32.890 31.823 -0.103 0.000 1.000 260 V HN 0.751 nan 8.190 nan 0.000 0.484 261 A N 5.539 128.336 122.820 -0.039 0.000 2.371 261 A HA 0.527 4.814 4.320 -0.055 0.000 0.257 261 A C 0.046 177.621 177.584 -0.014 0.000 1.089 261 A CA -0.359 51.666 52.037 -0.021 0.000 0.794 261 A CB 0.467 19.462 19.000 -0.008 0.000 1.029 261 A HN 1.007 nan 8.150 nan 0.000 0.488 262 V N 2.703 122.617 119.914 -0.000 0.000 2.681 262 V HA -0.050 4.037 4.120 -0.055 0.000 0.306 262 V C 1.079 177.196 176.094 0.038 0.000 1.077 262 V CA 1.876 64.195 62.300 0.031 0.000 1.224 262 V CB -0.112 31.747 31.823 0.061 0.000 0.879 262 V HN 1.166 nan 8.190 nan 0.000 0.494 263 D N 2.712 123.142 120.400 0.049 0.000 2.945 263 D HA -0.139 4.468 4.640 -0.055 0.000 0.225 263 D C 0.553 176.869 176.300 0.027 0.000 1.158 263 D CA 1.318 55.342 54.000 0.041 0.000 0.805 263 D CB -0.926 39.900 40.800 0.044 0.000 1.098 263 D HN 0.879 nan 8.370 nan 0.000 0.426 264 G N -1.284 107.524 108.800 0.014 0.000 2.606 264 G HA2 0.557 4.483 3.960 -0.055 0.000 0.262 264 G HA3 0.557 4.483 3.960 -0.055 0.000 0.262 264 G C -0.728 174.194 174.900 0.038 0.000 1.394 264 G CA -0.275 44.831 45.100 0.010 0.000 1.044 264 G HN 0.377 nan 8.290 nan 0.000 0.553 265 H N -1.835 117.156 119.070 -0.132 0.000 2.954 265 H HA 0.592 5.114 4.556 -0.057 0.000 0.361 265 H C -1.226 173.945 175.328 -0.262 0.000 1.122 265 H CA -0.695 55.250 56.048 -0.172 0.000 1.217 265 H CB 1.564 31.227 29.762 -0.165 0.000 1.776 265 H HN 0.292 nan 8.280 nan 0.000 0.533 266 I N 3.714 123.821 120.570 -0.770 0.000 2.418 266 I HA 0.246 4.383 4.170 -0.055 0.000 0.287 266 I C -0.453 175.219 176.117 -0.740 0.000 1.008 266 I CA -0.575 60.354 61.300 -0.618 0.000 1.104 266 I CB 1.812 39.591 38.000 -0.369 0.000 1.264 266 I HN 0.477 nan 8.210 nan 0.000 0.438 267 S N 6.068 121.477 115.700 -0.486 0.000 2.498 267 S HA 0.461 4.897 4.470 -0.055 0.000 0.324 267 S C -0.543 173.961 174.600 -0.160 0.000 1.071 267 S CA -0.512 57.578 58.200 -0.183 0.000 1.113 267 S CB 0.900 64.186 63.200 0.144 0.000 0.976 267 S HN 0.332 nan 8.310 nan 0.000 0.462 268 V N 7.270 127.119 119.914 -0.109 0.000 2.322 268 V HA 0.202 4.289 4.120 -0.055 0.000 0.258 268 V C 0.787 176.857 176.094 -0.040 0.000 1.074 268 V CA -0.112 62.135 62.300 -0.089 0.000 0.909 268 V CB 0.704 32.489 31.823 -0.064 0.000 1.090 268 V HN 0.877 nan 8.190 nan 0.000 0.486 269 V N 3.529 123.392 119.914 -0.085 0.000 2.922 269 V HA 0.248 4.335 4.120 -0.055 0.000 0.242 269 V C 1.593 177.700 176.094 0.023 0.000 1.094 269 V CA 0.903 63.191 62.300 -0.019 0.000 1.106 269 V CB -0.079 31.693 31.823 -0.085 0.000 0.799 269 V HN 0.788 nan 8.190 nan 0.000 0.474 270 G N 1.236 110.044 108.800 0.012 0.000 2.406 270 G HA2 0.462 4.389 3.960 -0.055 0.000 0.251 270 G HA3 0.462 4.389 3.960 -0.055 0.000 0.251 270 G C -0.282 174.632 174.900 0.022 0.000 1.271 270 G CA -0.285 44.843 45.100 0.048 0.000 0.859 270 G HN 0.350 nan 8.290 nan 0.000 0.540 271 I N 1.852 122.394 120.570 -0.047 0.000 2.291 271 I HA 0.188 4.325 4.170 -0.055 0.000 0.290 271 I C -0.628 175.441 176.117 -0.080 0.000 1.050 271 I CA -0.615 60.598 61.300 -0.145 0.000 1.245 271 I CB 0.759 38.460 38.000 -0.498 0.000 1.405 271 I HN 0.420 nan 8.210 nan 0.000 0.478 272 H N 5.335 124.419 119.070 0.024 0.000 2.632 272 H HA 0.444 4.968 4.556 -0.053 0.000 0.258 272 H C 0.400 175.809 175.328 0.134 0.000 1.278 272 H CA -0.309 55.803 56.048 0.107 0.000 1.352 272 H CB 1.201 31.005 29.762 0.069 0.000 1.418 272 H HN 0.837 nan 8.280 nan 0.000 0.513 273 A N 2.706 125.692 122.820 0.276 0.000 1.568 273 A HA -0.013 4.273 4.320 -0.055 0.000 0.305 273 A C 1.769 179.476 177.584 0.204 0.000 1.089 273 A CA 1.487 53.690 52.037 0.277 0.000 1.307 273 A CB -1.500 17.665 19.000 0.274 0.000 0.871 273 A HN 1.377 nan 8.150 nan 0.000 0.211 274 G N 0.161 109.068 108.800 0.177 0.000 2.241 274 G HA2 0.173 4.100 3.960 -0.055 0.000 0.244 274 G HA3 0.173 4.100 3.960 -0.055 0.000 0.244 274 G C 0.717 175.737 174.900 0.199 0.000 0.998 274 G CA 0.889 46.091 45.100 0.171 0.000 0.621 274 G HN 2.526 nan 8.290 nan 0.000 0.519 275 A N 1.843 124.755 122.820 0.153 0.000 2.401 275 A HA 0.671 4.958 4.320 -0.055 0.000 0.259 275 A C 0.359 178.000 177.584 0.094 0.000 1.103 275 A CA 0.572 52.645 52.037 0.059 0.000 0.789 275 A CB 0.075 19.099 19.000 0.041 0.000 1.035 275 A HN 1.480 nan 8.150 nan 0.000 0.491 276 H N -0.156 118.919 119.070 0.010 0.000 2.961 276 H HA 0.743 5.265 4.556 -0.056 0.000 0.371 276 H C -0.577 174.736 175.328 -0.025 0.000 1.190 276 H CA -0.357 55.688 56.048 -0.005 0.000 1.138 276 H CB 1.313 31.075 29.762 0.000 0.000 1.816 276 H HN 0.755 nan 8.280 nan 0.000 0.551 277 A N 1.868 124.715 122.820 0.046 0.000 2.322 277 A HA 0.386 4.673 4.320 -0.055 0.000 0.269 277 A C -0.155 177.481 177.584 0.086 0.000 1.094 277 A CA -0.764 51.267 52.037 -0.010 0.000 0.807 277 A CB 0.360 19.332 19.000 -0.047 0.000 1.047 277 A HN 0.668 nan 8.150 nan 0.000 0.487 278 K N 1.748 122.167 120.400 0.033 0.000 2.423 278 K HA 0.394 4.681 4.320 -0.055 0.000 0.234 278 K C -1.285 175.312 176.600 -0.004 0.000 1.051 278 K CA -0.254 56.072 56.287 0.065 0.000 1.021 278 K CB 1.307 33.847 32.500 0.066 0.000 1.474 278 K HN 0.371 nan 8.250 nan 0.000 0.474 279 V N 2.290 122.188 119.914 -0.027 0.000 2.322 279 V HA 0.493 4.580 4.120 -0.055 0.000 0.258 279 V C 0.530 176.552 176.094 -0.120 0.000 1.074 279 V CA -0.548 61.698 62.300 -0.089 0.000 0.909 279 V CB 0.619 32.384 31.823 -0.097 0.000 1.090 279 V HN 0.842 nan 8.190 nan 0.000 0.486 280 G N 3.039 111.751 108.800 -0.148 0.000 2.673 280 G HA2 0.578 4.505 3.960 -0.055 0.000 0.292 280 G HA3 0.578 4.505 3.960 -0.055 0.000 0.292 280 G C -1.081 173.710 174.900 -0.182 0.000 1.450 280 G CA -0.836 44.165 45.100 -0.165 0.000 0.837 280 G HN 0.267 nan 8.290 nan 0.000 0.505 281 F N 0.602 120.483 119.950 -0.116 0.000 2.602 281 F HA 0.333 4.828 4.527 -0.054 0.000 0.367 281 F C 1.310 176.960 175.800 -0.249 0.000 1.126 281 F CA 1.098 58.919 58.000 -0.299 0.000 1.321 281 F CB 0.140 38.842 39.000 -0.497 0.000 1.094 281 F HN 0.469 nan 8.300 nan 0.000 0.594 282 F N -0.578 119.449 119.950 0.129 0.000 2.619 282 F HA -0.333 4.161 4.527 -0.055 0.000 0.425 282 F C 1.076 176.866 175.800 -0.015 0.000 0.575 282 F CA 0.585 58.603 58.000 0.031 0.000 1.289 282 F CB -1.894 37.139 39.000 0.055 0.000 1.859 282 F HN 0.503 nan 8.300 nan 0.000 0.280 283 M N -0.730 118.939 119.600 0.114 0.000 2.308 283 M HA 0.433 4.880 4.480 -0.055 0.000 0.269 283 M C -0.017 176.268 176.300 -0.025 0.000 1.040 283 M CA 0.586 55.911 55.300 0.042 0.000 1.024 283 M CB 1.597 34.217 32.600 0.032 0.000 1.465 283 M HN 0.168 nan 8.290 nan 0.000 0.517 284 I N 0.101 120.632 120.570 -0.064 0.000 2.753 284 I HA 0.366 4.503 4.170 -0.055 0.000 0.291 284 I C -2.541 173.492 176.117 -0.141 0.000 1.425 284 I CA -1.921 59.318 61.300 -0.102 0.000 1.039 284 I CB 2.166 40.096 38.000 -0.117 0.000 1.349 284 I HN -0.182 nan 8.210 nan 0.000 0.430 285 P HA 0.071 nan 4.420 nan 0.000 0.263 285 P C -0.815 176.428 177.300 -0.095 0.000 1.175 285 P CA 0.201 63.196 63.100 -0.176 0.000 0.761 285 P CB 0.014 31.653 31.700 -0.102 0.000 0.794 286 F N 1.762 121.707 119.950 -0.009 0.000 2.517 286 F HA 0.062 4.556 4.527 -0.056 0.000 0.398 286 F C 1.999 177.783 175.800 -0.026 0.000 1.005 286 F CA 1.507 59.504 58.000 -0.005 0.000 1.221 286 F CB -1.352 37.675 39.000 0.044 0.000 0.936 286 F HN 0.694 nan 8.300 nan 0.000 0.557 287 G N 1.334 110.230 108.800 0.160 0.000 2.162 287 G HA2 -0.060 3.867 3.960 -0.055 0.000 0.260 287 G HA3 -0.060 3.867 3.960 -0.055 0.000 0.260 287 G C 0.116 175.037 174.900 0.035 0.000 0.976 287 G CA -0.035 45.113 45.100 0.079 0.000 0.655 287 G HN 1.288 nan 8.290 nan 0.000 0.533 288 A N 0.698 123.520 122.820 0.004 0.000 2.294 288 A HA 0.745 5.031 4.320 -0.055 0.000 0.316 288 A C 0.685 178.234 177.584 -0.059 0.000 1.359 288 A CA 0.715 52.735 52.037 -0.028 0.000 0.956 288 A CB 0.408 19.374 19.000 -0.056 0.000 1.155 288 A HN 1.774 nan 8.150 nan 0.000 0.544 289 S N 1.811 117.497 115.700 -0.024 0.000 2.562 289 S HA 0.637 5.074 4.470 -0.055 0.000 0.275 289 S C -0.096 174.389 174.600 -0.191 0.000 1.281 289 S CA -0.549 57.632 58.200 -0.032 0.000 1.045 289 S CB 1.203 64.463 63.200 0.100 0.000 0.962 289 S HN 0.636 nan 8.310 nan 0.000 0.503 290 V N 2.600 122.410 119.914 -0.172 0.000 2.715 290 V HA 0.861 4.948 4.120 -0.055 0.000 0.310 290 V C -0.175 175.846 176.094 -0.122 0.000 1.054 290 V CA -0.737 61.418 62.300 -0.243 0.000 0.928 290 V CB 1.574 33.290 31.823 -0.179 0.000 1.007 290 V HN 0.888 nan 8.190 nan 0.000 0.437 291 V N 2.733 122.581 119.914 -0.111 0.000 3.120 291 V HA 0.724 4.811 4.120 -0.055 0.000 0.303 291 V C -0.466 175.645 176.094 0.029 0.000 1.238 291 V CA -0.087 62.223 62.300 0.016 0.000 1.008 291 V CB 3.015 34.916 31.823 0.131 0.000 1.064 291 V HN 1.083 nan 8.190 nan 0.000 0.434 292 T N 3.644 118.240 114.554 0.071 0.000 2.874 292 T HA 0.695 5.012 4.350 -0.055 0.000 0.321 292 T C -2.391 172.430 174.700 0.202 0.000 1.075 292 T CA -1.351 60.812 62.100 0.104 0.000 0.966 292 T CB 1.076 69.990 68.868 0.076 0.000 1.001 292 T HN 0.663 nan 8.240 nan 0.000 0.476 293 P HA 0.371 nan 4.420 nan 0.000 0.281 293 P C -1.613 175.948 177.300 0.435 0.000 1.264 293 P CA -0.717 62.643 63.100 0.433 0.000 0.824 293 P CB 0.870 32.844 31.700 0.457 0.000 1.092 294 Y N 1.988 122.490 120.300 0.337 0.000 2.326 294 Y HA 0.410 4.937 4.550 -0.039 0.000 0.329 294 Y C 0.337 176.317 175.900 0.135 0.000 0.973 294 Y CA -0.372 57.842 58.100 0.191 0.000 1.162 294 Y CB 0.379 38.958 38.460 0.198 0.000 1.147 294 Y HN 0.543 nan 8.280 nan 0.000 0.456 295 W N 3.427 124.386 121.300 -0.568 0.000 1.922 295 W HA -0.152 4.405 4.660 -0.172 0.000 0.275 295 W C 0.185 176.434 176.519 -0.450 0.000 1.129 295 W CA 2.018 58.977 57.345 -0.644 0.000 1.077 295 W CB -1.331 27.421 29.460 -1.179 0.000 0.883 295 W HN 1.157 nan 8.180 nan 0.000 0.546 296 G N -1.475 107.188 108.800 -0.229 0.000 2.550 296 G HA2 0.553 4.480 3.960 -0.055 0.000 0.293 296 G HA3 0.553 4.480 3.960 -0.055 0.000 0.293 296 G C -0.666 174.134 174.900 -0.167 0.000 1.402 296 G CA 0.356 45.302 45.100 -0.256 0.000 0.784 296 G HN 0.946 nan 8.290 nan 0.000 0.482 297 T N -1.950 112.597 114.554 -0.010 0.000 2.928 297 T HA 0.429 4.746 4.350 -0.055 0.000 0.284 297 T C 1.421 176.113 174.700 -0.014 0.000 1.008 297 T CA -0.355 61.772 62.100 0.045 0.000 1.057 297 T CB 1.912 70.805 68.868 0.040 0.000 1.018 297 T HN 0.572 nan 8.240 nan 0.000 0.493 298 R N 1.034 121.290 120.500 -0.407 0.000 2.112 298 R HA -0.158 4.148 4.340 -0.055 0.000 0.242 298 R C 2.812 178.977 176.300 -0.224 0.000 1.137 298 R CA 2.179 57.919 56.100 -0.601 0.000 0.944 298 R CB -0.938 29.018 30.300 -0.572 0.000 0.857 298 R HN 0.901 nan 8.270 nan 0.000 0.435 299 S N 0.419 116.048 115.700 -0.118 0.000 2.447 299 S HA -0.118 4.319 4.470 -0.055 0.000 0.233 299 S C 1.715 176.307 174.600 -0.014 0.000 1.006 299 S CA 1.024 59.195 58.200 -0.048 0.000 0.957 299 S CB -0.055 63.138 63.200 -0.012 0.000 0.773 299 S HN 0.356 nan 8.310 nan 0.000 0.507 300 E N 0.457 120.676 120.200 0.031 0.000 2.152 300 E HA 0.006 4.323 4.350 -0.055 0.000 0.192 300 E C 1.876 178.407 176.600 -0.115 0.000 0.983 300 E CA 0.833 57.267 56.400 0.056 0.000 0.818 300 E CB -0.199 29.653 29.700 0.253 0.000 0.758 300 E HN 0.409 nan 8.360 nan 0.000 0.467 301 L N 0.555 121.756 121.223 -0.037 0.000 2.109 301 L HA -0.120 4.187 4.340 -0.055 0.000 0.207 301 L C 2.035 178.859 176.870 -0.077 0.000 1.086 301 L CA 1.518 56.337 54.840 -0.035 0.000 0.760 301 L CB -0.172 41.937 42.059 0.084 0.000 0.910 301 L HN 0.156 nan 8.230 nan 0.000 0.437 302 M N -1.277 118.280 119.600 -0.073 0.000 2.149 302 M HA -0.230 4.217 4.480 -0.055 0.000 0.261 302 M C 2.035 178.271 176.300 -0.107 0.000 1.064 302 M CA 1.759 57.020 55.300 -0.065 0.000 1.102 302 M CB -0.667 31.904 32.600 -0.048 0.000 1.369 302 M HN 0.285 nan 8.290 nan 0.000 0.408 303 E N 0.249 120.347 120.200 -0.170 0.000 2.072 303 E HA -0.130 4.187 4.350 -0.055 0.000 0.191 303 E C 2.133 178.514 176.600 -0.365 0.000 0.985 303 E CA 1.202 57.455 56.400 -0.245 0.000 0.801 303 E CB -0.091 29.464 29.700 -0.243 0.000 0.750 303 E HN 0.259 nan 8.360 nan 0.000 0.452 304 V N 0.943 120.557 119.914 -0.500 0.000 2.332 304 V HA -0.261 3.826 4.120 -0.055 0.000 0.248 304 V C 2.326 178.328 176.094 -0.153 0.000 1.055 304 V CA 1.460 63.554 62.300 -0.344 0.000 1.038 304 V CB -0.479 31.188 31.823 -0.261 0.000 0.651 304 V HN 0.149 nan 8.190 nan 0.000 0.450 305 V N 0.519 120.366 119.914 -0.110 0.000 2.287 305 V HA -0.292 3.795 4.120 -0.055 0.000 0.248 305 V C 2.763 178.828 176.094 -0.048 0.000 1.053 305 V CA 2.056 64.324 62.300 -0.054 0.000 1.027 305 V CB -1.407 30.400 31.823 -0.026 0.000 0.646 305 V HN 0.561 nan 8.190 nan 0.000 0.447 306 A N -0.300 122.486 122.820 -0.058 0.000 1.917 306 A HA -0.218 4.069 4.320 -0.055 0.000 0.219 306 A C 2.276 179.842 177.584 -0.030 0.000 1.182 306 A CA 2.126 54.140 52.037 -0.038 0.000 0.633 306 A CB -0.585 18.393 19.000 -0.037 0.000 0.819 306 A HN 0.513 nan 8.150 nan 0.000 0.448 307 L N -1.167 120.029 121.223 -0.045 0.000 2.056 307 L HA -0.163 4.144 4.340 -0.055 0.000 0.207 307 L C 3.137 179.996 176.870 -0.017 0.000 1.078 307 L CA 0.982 55.809 54.840 -0.021 0.000 0.749 307 L CB -0.527 41.522 42.059 -0.018 0.000 0.901 307 L HN 0.455 nan 8.230 nan 0.000 0.433 308 A N -0.042 122.761 122.820 -0.027 0.000 1.908 308 A HA -0.273 4.013 4.320 -0.055 0.000 0.218 308 A C 2.315 179.892 177.584 -0.011 0.000 1.181 308 A CA 1.896 53.922 52.037 -0.018 0.000 0.627 308 A CB -0.496 18.492 19.000 -0.020 0.000 0.818 308 A HN 0.270 nan 8.150 nan 0.000 0.445 309 R N -0.686 119.806 120.500 -0.012 0.000 2.148 309 R HA 0.092 4.399 4.340 -0.055 0.000 0.223 309 R C 1.612 177.909 176.300 -0.005 0.000 1.088 309 R CA 1.119 57.215 56.100 -0.008 0.000 0.985 309 R CB -0.284 30.011 30.300 -0.009 0.000 0.880 309 R HN 0.430 nan 8.270 nan 0.000 0.451 310 A N -0.842 121.976 122.820 -0.004 0.000 2.415 310 A HA 0.351 4.638 4.320 -0.055 0.000 0.248 310 A C 1.019 178.604 177.584 0.001 0.000 1.299 310 A CA 0.284 52.321 52.037 -0.000 0.000 0.899 310 A CB -0.323 18.678 19.000 0.002 0.000 0.997 310 A HN 0.361 nan 8.150 nan 0.000 0.506 311 G N -0.028 108.773 108.800 0.000 0.000 2.225 311 G HA2 -0.300 3.627 3.960 -0.055 0.000 0.267 311 G HA3 -0.300 3.627 3.960 -0.055 0.000 0.267 311 G C 0.895 175.799 174.900 0.005 0.000 1.024 311 G CA 0.580 45.681 45.100 0.002 0.000 0.784 311 G HN 0.413 nan 8.290 nan 0.000 0.507 312 R N -1.010 119.492 120.500 0.005 0.000 2.275 312 R HA 0.291 4.598 4.340 -0.055 0.000 0.199 312 R C 1.077 177.380 176.300 0.005 0.000 0.989 312 R CA 0.485 56.590 56.100 0.008 0.000 1.016 312 R CB -0.068 30.240 30.300 0.013 0.000 0.918 312 R HN 0.541 nan 8.270 nan 0.000 0.473 313 L N 0.296 121.520 121.223 0.000 0.000 2.386 313 L HA 0.402 4.709 4.340 -0.055 0.000 0.271 313 L C -0.556 176.322 176.870 0.013 0.000 0.993 313 L CA -0.787 54.050 54.840 -0.006 0.000 0.819 313 L CB 2.520 44.563 42.059 -0.027 0.000 1.294 313 L HN -0.237 nan 8.230 nan 0.000 0.414 314 D N 3.579 124.003 120.400 0.041 0.000 2.440 314 D HA 0.354 4.961 4.640 -0.055 0.000 0.239 314 D C -0.966 175.452 176.300 0.197 0.000 1.084 314 D CA -0.350 53.707 54.000 0.095 0.000 0.843 314 D CB 1.701 42.579 40.800 0.129 0.000 1.097 314 D HN 0.186 nan 8.370 nan 0.000 0.531 315 I N 4.163 124.836 120.570 0.172 0.000 2.337 315 I HA 0.165 4.301 4.170 -0.055 0.000 0.285 315 I C 0.614 176.919 176.117 0.313 0.000 1.041 315 I CA -0.570 60.891 61.300 0.270 0.000 1.199 315 I CB 0.072 38.142 38.000 0.116 0.000 1.370 315 I HN 0.249 nan 8.210 nan 0.000 0.470 316 H N 5.285 124.500 119.070 0.243 0.000 3.026 316 H HA 0.242 4.763 4.556 -0.059 0.000 0.289 316 H C 0.464 175.763 175.328 -0.048 0.000 1.022 316 H CA 0.130 56.172 56.048 -0.010 0.000 1.477 316 H CB 0.784 30.439 29.762 -0.179 0.000 1.510 316 H HN 0.612 nan 8.280 nan 0.000 0.535 317 T N 0.712 115.288 114.554 0.036 0.000 2.906 317 T HA 0.369 4.686 4.350 -0.055 0.000 0.295 317 T C -0.417 174.251 174.700 -0.054 0.000 1.075 317 T CA -1.194 60.906 62.100 0.001 0.000 1.005 317 T CB 3.081 71.948 68.868 -0.002 0.000 1.136 317 T HN 0.614 nan 8.240 nan 0.000 0.498 318 E N 0.771 120.930 120.200 -0.068 0.000 2.210 318 E HA 0.469 4.786 4.350 -0.055 0.000 0.266 318 E C -0.784 175.635 176.600 -0.301 0.000 0.883 318 E CA -0.685 55.594 56.400 -0.201 0.000 0.761 318 E CB 1.652 31.231 29.700 -0.202 0.000 1.156 318 E HN 0.733 nan 8.360 nan 0.000 0.412 319 T N 3.299 117.618 114.554 -0.392 0.000 2.904 319 T HA 0.436 4.753 4.350 -0.055 0.000 0.290 319 T C -0.743 173.538 174.700 -0.699 0.000 1.018 319 T CA 0.027 61.926 62.100 -0.336 0.000 1.075 319 T CB 0.248 68.998 68.868 -0.195 0.000 0.986 319 T HN 0.256 nan 8.240 nan 0.000 0.523 320 F N 0.064 119.979 119.950 -0.058 0.000 2.626 320 F HA 0.468 4.957 4.527 -0.064 0.000 0.311 320 F C 0.750 176.521 175.800 -0.048 0.000 1.088 320 F CA -1.123 56.844 58.000 -0.055 0.000 0.949 320 F CB 1.626 40.583 39.000 -0.073 0.000 1.322 320 F HN 0.574 nan 8.300 nan 0.000 0.461 321 T N -1.086 113.570 114.554 0.170 0.000 2.862 321 T HA 0.439 4.755 4.350 -0.055 0.000 0.276 321 T C 1.198 175.942 174.700 0.074 0.000 0.974 321 T CA -0.758 61.391 62.100 0.082 0.000 0.966 321 T CB 0.866 69.765 68.868 0.052 0.000 1.072 321 T HN 0.555 nan 8.240 nan 0.000 0.538 322 L N 0.375 121.623 121.223 0.041 0.000 2.021 322 L HA -0.186 4.121 4.340 -0.055 0.000 0.215 322 L C 2.511 179.402 176.870 0.036 0.000 1.074 322 L CA 1.804 56.663 54.840 0.033 0.000 0.760 322 L CB -0.644 41.429 42.059 0.024 0.000 0.889 322 L HN 0.713 nan 8.230 nan 0.000 0.433 323 D N -0.388 120.035 120.400 0.038 0.000 2.144 323 D HA -0.181 4.426 4.640 -0.055 0.000 0.200 323 D C 1.936 178.257 176.300 0.034 0.000 0.978 323 D CA 1.144 55.164 54.000 0.035 0.000 0.833 323 D CB -0.215 40.605 40.800 0.033 0.000 0.961 323 D HN 0.503 nan 8.370 nan 0.000 0.470 324 E N 0.839 121.071 120.200 0.054 0.000 2.338 324 E HA -0.041 4.276 4.350 -0.055 0.000 0.197 324 E C 2.084 178.643 176.600 -0.069 0.000 1.007 324 E CA 0.304 56.735 56.400 0.052 0.000 0.849 324 E CB -0.143 29.681 29.700 0.206 0.000 0.774 324 E HN 0.249 nan 8.360 nan 0.000 0.506 325 G N 2.892 111.660 108.800 -0.054 0.000 2.802 325 G HA2 -0.298 3.628 3.960 -0.055 0.000 0.222 325 G HA3 -0.298 3.628 3.960 -0.055 0.000 0.222 325 G C -0.862 173.990 174.900 -0.079 0.000 1.248 325 G CA 1.168 46.208 45.100 -0.100 0.000 0.787 325 G HN 0.253 nan 8.290 nan 0.000 0.643 326 P HA -0.201 nan 4.420 nan 0.000 0.217 326 P C 2.183 179.492 177.300 0.014 0.000 1.158 326 P CA 2.628 65.776 63.100 0.080 0.000 0.887 326 P CB -0.358 31.364 31.700 0.037 0.000 0.792 327 A N -0.627 122.154 122.820 -0.065 0.000 1.969 327 A HA -0.051 4.236 4.320 -0.055 0.000 0.218 327 A C 2.324 179.773 177.584 -0.225 0.000 1.169 327 A CA 1.925 53.905 52.037 -0.095 0.000 0.635 327 A CB -1.463 17.501 19.000 -0.060 0.000 0.810 327 A HN 0.206 nan 8.150 nan 0.000 0.445 328 A N -1.118 121.418 122.820 -0.474 0.000 1.908 328 A HA -0.129 4.158 4.320 -0.055 0.000 0.218 328 A C 2.068 179.349 177.584 -0.505 0.000 1.181 328 A CA 1.573 53.088 52.037 -0.870 0.000 0.627 328 A CB -0.868 17.300 19.000 -1.386 0.000 0.818 328 A HN 0.608 nan 8.150 nan 0.000 0.445 329 Y N -0.557 119.582 120.300 -0.269 0.000 2.181 329 Y HA -0.204 4.303 4.550 -0.072 0.000 0.288 329 Y C 2.746 178.569 175.900 -0.130 0.000 1.146 329 Y CA 1.788 59.782 58.100 -0.176 0.000 1.164 329 Y CB -0.205 38.166 38.460 -0.148 0.000 0.982 329 Y HN 0.207 nan 8.280 nan 0.000 0.515 330 R N 0.025 120.543 120.500 0.031 0.000 2.094 330 R HA -0.200 4.107 4.340 -0.055 0.000 0.239 330 R C 2.389 178.687 176.300 -0.003 0.000 1.137 330 R CA 1.473 57.578 56.100 0.009 0.000 0.943 330 R CB -0.178 30.120 30.300 -0.004 0.000 0.850 330 R HN 0.252 nan 8.270 nan 0.000 0.433 331 R N 0.659 121.134 120.500 -0.041 0.000 2.168 331 R HA -0.233 4.074 4.340 -0.055 0.000 0.242 331 R C 2.267 178.569 176.300 0.003 0.000 1.123 331 R CA 1.492 57.578 56.100 -0.024 0.000 0.928 331 R CB -1.361 28.901 30.300 -0.062 0.000 0.873 331 R HN 0.212 nan 8.270 nan 0.000 0.434 332 L N 1.540 122.751 121.223 -0.020 0.000 2.021 332 L HA -0.218 4.089 4.340 -0.055 0.000 0.215 332 L C 2.698 179.630 176.870 0.104 0.000 1.074 332 L CA 2.016 56.879 54.840 0.038 0.000 0.760 332 L CB -0.734 41.335 42.059 0.017 0.000 0.889 332 L HN 0.201 nan 8.230 nan 0.000 0.433 333 R N 0.011 120.558 120.500 0.078 0.000 2.082 333 R HA -0.233 4.073 4.340 -0.055 0.000 0.234 333 R C 2.102 178.456 176.300 0.090 0.000 1.136 333 R CA 2.085 58.235 56.100 0.084 0.000 0.935 333 R CB -0.434 29.888 30.300 0.036 0.000 0.842 333 R HN 0.741 nan 8.270 nan 0.000 0.430 334 E N -0.555 119.680 120.200 0.059 0.000 2.409 334 E HA 0.004 4.320 4.350 -0.055 0.000 0.198 334 E C 0.582 177.214 176.600 0.054 0.000 1.024 334 E CA 0.553 56.983 56.400 0.051 0.000 0.861 334 E CB -0.081 29.640 29.700 0.035 0.000 0.788 334 E HN 0.525 nan 8.360 nan 0.000 0.521 335 G N 1.434 110.272 108.800 0.064 0.000 2.422 335 G HA2 -0.279 3.648 3.960 -0.055 0.000 0.290 335 G HA3 -0.279 3.648 3.960 -0.055 0.000 0.290 335 G C 0.422 175.344 174.900 0.037 0.000 1.059 335 G CA 0.474 45.608 45.100 0.056 0.000 1.242 335 G HN 0.541 nan 8.290 nan 0.000 0.520 336 S N -0.689 115.033 115.700 0.038 0.000 2.687 336 S HA 0.396 4.833 4.470 -0.055 0.000 0.247 336 S C 0.806 175.430 174.600 0.039 0.000 1.050 336 S CA -0.081 58.140 58.200 0.035 0.000 1.063 336 S CB 0.452 63.675 63.200 0.039 0.000 1.039 336 S HN 0.598 nan 8.310 nan 0.000 0.580 337 I N 2.904 123.501 120.570 0.045 0.000 2.416 337 I HA 0.291 4.428 4.170 -0.055 0.000 0.288 337 I C 0.757 176.878 176.117 0.006 0.000 1.051 337 I CA -0.422 60.909 61.300 0.052 0.000 1.375 337 I CB 0.790 38.837 38.000 0.078 0.000 1.407 337 I HN 0.108 nan 8.210 nan 0.000 0.516 338 R N 5.612 126.107 120.500 -0.007 0.000 3.268 338 R HA 0.345 4.652 4.340 -0.055 0.000 0.217 338 R C 0.532 176.773 176.300 -0.099 0.000 1.568 338 R CA 0.746 56.818 56.100 -0.047 0.000 1.322 338 R CB -0.386 29.905 30.300 -0.015 0.000 1.280 338 R HN 0.999 nan 8.270 nan 0.000 0.667 339 G N 1.624 110.322 108.800 -0.170 0.000 2.785 339 G HA2 -0.189 3.738 3.960 -0.055 0.000 0.218 339 G HA3 -0.189 3.738 3.960 -0.055 0.000 0.218 339 G C -1.045 173.809 174.900 -0.077 0.000 1.251 339 G CA -0.764 44.177 45.100 -0.265 0.000 1.129 339 G HN 0.398 nan 8.290 nan 0.000 0.573 340 R N 1.228 121.722 120.500 -0.009 0.000 2.514 340 R HA 0.579 4.886 4.340 -0.055 0.000 0.301 340 R C 0.444 176.769 176.300 0.042 0.000 0.962 340 R CA 0.124 56.238 56.100 0.023 0.000 0.882 340 R CB 1.342 31.668 30.300 0.043 0.000 1.143 340 R HN 0.960 nan 8.270 nan 0.000 0.452 341 G N 1.440 110.272 108.800 0.054 0.000 2.380 341 G HA2 0.402 4.329 3.960 -0.055 0.000 0.262 341 G HA3 0.402 4.329 3.960 -0.055 0.000 0.262 341 G C -0.624 174.317 174.900 0.070 0.000 1.243 341 G CA -0.194 44.997 45.100 0.152 0.000 0.865 341 G HN 0.283 nan 8.290 nan 0.000 0.513 342 V N 2.559 122.543 119.914 0.117 0.000 2.709 342 V HA 0.379 4.466 4.120 -0.055 0.000 0.308 342 V C -0.225 175.918 176.094 0.081 0.000 1.062 342 V CA -0.797 61.530 62.300 0.046 0.000 0.901 342 V CB 2.077 33.906 31.823 0.011 0.000 1.003 342 V HN 0.540 nan 8.190 nan 0.000 0.425 343 V N 4.794 124.729 119.914 0.035 0.000 2.394 343 V HA 0.441 4.528 4.120 -0.055 0.000 0.282 343 V C -0.301 175.801 176.094 0.013 0.000 1.031 343 V CA -0.379 61.948 62.300 0.044 0.000 0.881 343 V CB 1.939 33.770 31.823 0.013 0.000 0.982 343 V HN 0.643 nan 8.190 nan 0.000 0.451 344 V N 8.044 127.966 119.914 0.013 0.000 2.313 344 V HA 0.403 4.490 4.120 -0.055 0.000 0.278 344 V C -1.783 174.302 176.094 -0.015 0.000 1.017 344 V CA -1.324 60.970 62.300 -0.011 0.000 0.823 344 V CB 1.225 33.035 31.823 -0.021 0.000 1.010 344 V HN 0.761 nan 8.190 nan 0.000 0.443 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 345 P CB 0.000 31.654 31.700 -0.077 0.000 0.726