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 5xim_1_B DATA FIRST_RESID 3 DATA SEQUENCE VQATREDKFS FGLWTVGWQA RDAFGDATRT ALDPVEAVHK LAEIGAYGIT DATA SEQUENCE FHDDDLVPFG SDAQTRDGII AGFKKALDET GLIVPMVTTN LFTHPVFKDG DATA SEQUENCE GFTSNDRSVR RYAIRKVLRQ MDLGAELGAK TLVLWGGREG AEYDSAKDVS DATA SEQUENCE AALDRYREAL NLLAQYSEDR GYGLRFAIEP KPNEPRGDIL LPTAGHAIAF DATA SEQUENCE VQELERPELF GINPETGHEQ MSNLNFTQGI AQALWHKKLF HIDLNGQHGP DATA SEQUENCE KFDQDLVFGH GDLLNAFSLV DLLENGPDGA PAYDGPRHFD YKPSRTEDYD DATA SEQUENCE GVWESAKANI RMYLLLKERA KAFRADPEVQ EALAASKVAE LKTPTLNPGE DATA SEQUENCE GYAELLADRS AFEDYDADAV GAKGFGFVKL NQLAIEHLLG AR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.148 176.094 0.090 0.000 1.182 3 V CA 0.000 62.352 62.300 0.087 0.000 1.235 3 V CB 0.000 31.891 31.823 0.113 0.000 1.184 4 Q N -0.384 119.479 119.800 0.105 0.000 2.359 4 Q HA 0.915 5.255 4.340 -0.000 0.000 0.274 4 Q C -0.450 175.641 176.000 0.152 0.000 1.074 4 Q CA -0.383 55.485 55.803 0.109 0.000 0.810 4 Q CB 2.067 30.855 28.738 0.083 0.000 1.342 4 Q HN 2.374 nan 8.270 nan 0.000 0.427 5 A N 1.559 124.490 122.820 0.185 0.000 2.401 5 A HA 0.742 5.062 4.320 -0.000 0.000 0.259 5 A C 0.713 178.406 177.584 0.181 0.000 1.103 5 A CA 0.473 52.677 52.037 0.278 0.000 0.789 5 A CB 0.067 19.291 19.000 0.373 0.000 1.035 5 A HN 1.702 nan 8.150 nan 0.000 0.491 6 T N -0.510 114.119 114.554 0.126 0.000 2.940 6 T HA 0.492 4.842 4.350 -0.000 0.000 0.288 6 T C 0.796 175.502 174.700 0.011 0.000 1.045 6 T CA -0.732 61.401 62.100 0.054 0.000 1.018 6 T CB 1.239 70.118 68.868 0.018 0.000 1.151 6 T HN 0.565 nan 8.240 nan 0.000 0.529 7 R N -0.066 120.438 120.500 0.008 0.000 2.235 7 R HA 0.033 4.373 4.340 -0.000 0.000 0.213 7 R C 1.831 178.018 176.300 -0.188 0.000 1.059 7 R CA 0.962 57.060 56.100 -0.004 0.000 0.997 7 R CB -0.049 30.308 30.300 0.094 0.000 0.884 7 R HN 0.758 nan 8.270 nan 0.000 0.462 8 E N 0.225 120.315 120.200 -0.183 0.000 2.427 8 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 8 E C 0.713 177.081 176.600 -0.387 0.000 1.028 8 E CA 0.436 56.685 56.400 -0.251 0.000 0.864 8 E CB 0.175 29.782 29.700 -0.154 0.000 0.813 8 E HN 0.295 nan 8.360 nan 0.000 0.514 9 D N 1.149 121.266 120.400 -0.471 0.000 2.234 9 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 9 D C 0.092 175.718 176.300 -1.123 0.000 0.962 9 D CA 0.476 53.997 54.000 -0.798 0.000 0.855 9 D CB 0.120 40.361 40.800 -0.932 0.000 0.951 9 D HN 0.005 nan 8.370 nan 0.000 0.500 10 K N 0.294 120.101 120.400 -0.988 0.000 3.393 10 K HA -0.185 4.135 4.320 -0.000 0.000 0.272 10 K C -0.910 175.287 176.600 -0.672 0.000 1.004 10 K CA 0.020 55.537 56.287 -1.283 0.000 0.764 10 K CB -1.547 30.276 32.500 -1.127 0.000 1.373 10 K HN 0.062 nan 8.250 nan 0.000 0.458 11 F N 1.013 120.895 119.950 -0.115 0.000 2.424 11 F HA 0.228 4.755 4.527 -0.000 0.000 0.356 11 F C 1.252 177.220 175.800 0.281 0.000 1.110 11 F CA -0.475 57.533 58.000 0.015 0.000 1.161 11 F CB 1.269 40.380 39.000 0.185 0.000 1.115 11 F HN 0.166 nan 8.300 nan 0.000 0.507 12 S N 2.650 118.526 115.700 0.293 0.000 2.634 12 S HA 0.889 5.359 4.470 -0.000 0.000 0.296 12 S C -1.284 173.424 174.600 0.181 0.000 1.104 12 S CA -0.733 57.702 58.200 0.391 0.000 0.920 12 S CB 2.066 65.510 63.200 0.406 0.000 1.111 12 S HN 0.263 nan 8.310 nan 0.000 0.493 13 F N -0.362 119.742 119.950 0.257 0.000 2.601 13 F HA 0.684 5.211 4.527 -0.000 0.000 0.309 13 F C 0.714 176.523 175.800 0.015 0.000 1.089 13 F CA -0.469 57.569 58.000 0.062 0.000 0.940 13 F CB 2.111 41.197 39.000 0.142 0.000 1.273 13 F HN 1.001 nan 8.300 nan 0.000 0.450 14 G N 1.269 109.956 108.800 -0.189 0.000 2.476 14 G HA2 0.381 4.341 3.960 -0.000 0.000 0.269 14 G HA3 0.381 4.341 3.960 -0.000 0.000 0.269 14 G C 0.487 175.157 174.900 -0.382 0.000 1.195 14 G CA -0.418 44.221 45.100 -0.768 0.000 0.843 14 G HN 0.727 nan 8.290 nan 0.000 0.545 15 L N 1.320 122.555 121.223 0.020 0.000 2.131 15 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 15 L C 2.295 179.323 176.870 0.263 0.000 1.092 15 L CA 1.670 56.654 54.840 0.241 0.000 0.759 15 L CB -0.735 41.558 42.059 0.390 0.000 0.903 15 L HN 0.856 nan 8.230 nan 0.000 0.435 16 W N -1.202 120.290 121.300 0.319 0.000 2.800 16 W HA 0.118 4.778 4.660 -0.000 0.000 0.249 16 W C 2.052 178.692 176.519 0.201 0.000 1.294 16 W CA 0.887 58.403 57.345 0.284 0.000 1.402 16 W CB -1.611 28.056 29.460 0.346 0.000 1.126 16 W HN 0.216 nan 8.180 nan 0.000 0.652 17 T N 0.058 114.443 114.554 -0.281 0.000 2.673 17 T HA -0.204 4.146 4.350 -0.000 0.000 0.248 17 T C 1.896 176.481 174.700 -0.192 0.000 1.080 17 T CA 2.301 64.208 62.100 -0.321 0.000 1.203 17 T CB -1.211 67.446 68.868 -0.353 0.000 0.893 17 T HN 0.343 nan 8.240 nan 0.000 0.404 18 V N 0.189 120.027 119.914 -0.126 0.000 2.867 18 V HA 0.262 4.382 4.120 -0.000 0.000 0.260 18 V C 2.493 178.581 176.094 -0.010 0.000 1.099 18 V CA 1.541 63.734 62.300 -0.178 0.000 1.122 18 V CB -1.618 30.022 31.823 -0.305 0.000 0.708 18 V HN 0.678 nan 8.190 nan 0.000 0.490 19 G N -1.399 107.476 108.800 0.126 0.000 3.042 19 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.212 19 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.212 19 G C 0.201 175.249 174.900 0.247 0.000 1.166 19 G CA -0.390 44.844 45.100 0.222 0.000 0.767 19 G HN 0.631 nan 8.290 nan 0.000 0.546 20 W N 2.023 123.335 121.300 0.021 0.000 2.469 20 W HA 0.256 4.916 4.660 -0.000 0.000 0.321 20 W C 1.093 177.598 176.519 -0.024 0.000 1.415 20 W CA -0.438 56.919 57.345 0.022 0.000 1.308 20 W CB 0.568 30.013 29.460 -0.025 0.000 1.368 20 W HN 0.158 nan 8.180 nan 0.000 0.546 21 Q N 5.234 124.823 119.800 -0.351 0.000 2.472 21 Q HA 0.118 4.458 4.340 -0.000 0.000 0.208 21 Q C 1.360 176.917 176.000 -0.740 0.000 0.958 21 Q CA 0.773 56.330 55.803 -0.410 0.000 0.932 21 Q CB -0.058 28.557 28.738 -0.204 0.000 1.007 21 Q HN 0.735 nan 8.270 nan 0.000 0.508 22 A N 1.703 123.572 122.820 -1.585 0.000 2.914 22 A HA -0.218 4.102 4.320 -0.000 0.000 0.280 22 A C 0.098 177.156 177.584 -0.877 0.000 1.447 22 A CA 0.749 51.635 52.037 -1.919 0.000 0.759 22 A CB -1.913 16.434 19.000 -1.088 0.000 1.034 22 A HN 0.403 nan 8.150 nan 0.000 0.529 23 R N 0.387 120.521 120.500 -0.609 0.000 2.210 23 R HA 0.402 4.742 4.340 -0.000 0.000 0.338 23 R C 0.105 176.412 176.300 0.011 0.000 1.062 23 R CA 0.236 56.217 56.100 -0.198 0.000 0.902 23 R CB 0.309 30.542 30.300 -0.112 0.000 1.050 23 R HN 0.638 nan 8.270 nan 0.000 0.461 24 D N 3.600 124.047 120.400 0.079 0.000 2.564 24 D HA 0.191 4.831 4.640 -0.000 0.000 0.273 24 D C 0.807 177.168 176.300 0.102 0.000 1.192 24 D CA -0.459 53.670 54.000 0.215 0.000 1.080 24 D CB 0.477 41.447 40.800 0.284 0.000 1.160 24 D HN 0.309 nan 8.370 nan 0.000 0.607 25 A N -1.156 121.710 122.820 0.077 0.000 2.070 25 A HA -0.005 4.315 4.320 -0.000 0.000 0.220 25 A C 1.340 178.727 177.584 -0.329 0.000 1.159 25 A CA 0.836 52.801 52.037 -0.120 0.000 0.656 25 A CB -0.848 18.053 19.000 -0.164 0.000 0.800 25 A HN 0.461 nan 8.150 nan 0.000 0.453 26 F N -1.502 118.436 119.950 -0.020 0.000 2.688 26 F HA 0.452 4.979 4.527 -0.000 0.000 0.310 26 F C 1.036 176.821 175.800 -0.025 0.000 1.098 26 F CA 0.379 58.361 58.000 -0.029 0.000 1.228 26 F CB 0.909 39.879 39.000 -0.050 0.000 1.042 26 F HN 0.275 nan 8.300 nan 0.000 0.557 27 G N -0.927 107.931 108.800 0.096 0.000 2.576 27 G HA2 0.309 4.269 3.960 -0.000 0.000 0.290 27 G HA3 0.309 4.269 3.960 -0.000 0.000 0.290 27 G C -1.806 173.090 174.900 -0.006 0.000 1.442 27 G CA -0.820 44.308 45.100 0.046 0.000 0.792 27 G HN -0.235 nan 8.290 nan 0.000 0.491 28 D N 0.151 120.537 120.400 -0.025 0.000 2.358 28 D HA 0.502 5.142 4.640 -0.000 0.000 0.244 28 D C 0.985 177.226 176.300 -0.099 0.000 1.163 28 D CA 0.414 54.383 54.000 -0.052 0.000 0.945 28 D CB 1.348 42.124 40.800 -0.039 0.000 1.152 28 D HN 0.642 nan 8.370 nan 0.000 0.451 29 A N 0.143 122.890 122.820 -0.121 0.000 2.498 29 A HA 0.260 4.580 4.320 -0.000 0.000 0.239 29 A C 1.117 178.610 177.584 -0.152 0.000 1.068 29 A CA 0.212 52.136 52.037 -0.189 0.000 0.766 29 A CB -0.019 18.883 19.000 -0.163 0.000 1.003 29 A HN 0.615 nan 8.150 nan 0.000 0.497 30 T N -0.446 113.987 114.554 -0.202 0.000 3.054 30 T HA 0.323 4.673 4.350 -0.000 0.000 0.255 30 T C 0.565 175.181 174.700 -0.140 0.000 1.035 30 T CA -0.064 61.949 62.100 -0.145 0.000 0.941 30 T CB -0.037 68.745 68.868 -0.144 0.000 1.026 30 T HN 0.665 nan 8.240 nan 0.000 0.533 31 R N 1.476 121.876 120.500 -0.167 0.000 2.795 31 R HA 0.556 4.896 4.340 -0.000 0.000 0.275 31 R C -0.313 175.992 176.300 0.009 0.000 0.981 31 R CA -0.677 55.353 56.100 -0.116 0.000 0.917 31 R CB 1.775 31.874 30.300 -0.335 0.000 1.202 31 R HN 0.361 nan 8.270 nan 0.000 0.469 32 T N -0.977 113.676 114.554 0.165 0.000 2.754 32 T HA 0.483 4.833 4.350 -0.000 0.000 0.286 32 T C 0.615 175.438 174.700 0.206 0.000 0.997 32 T CA -0.837 61.354 62.100 0.152 0.000 0.982 32 T CB 0.975 69.923 68.868 0.133 0.000 1.027 32 T HN 0.618 nan 8.240 nan 0.000 0.529 33 A N 0.820 123.716 122.820 0.127 0.000 2.462 33 A HA 0.500 4.820 4.320 -0.000 0.000 0.243 33 A C -0.054 177.608 177.584 0.130 0.000 1.076 33 A CA -0.642 51.473 52.037 0.130 0.000 0.773 33 A CB -0.332 18.720 19.000 0.087 0.000 1.010 33 A HN 0.870 nan 8.150 nan 0.000 0.493 34 L N 1.888 123.213 121.223 0.170 0.000 2.292 34 L HA 0.416 4.756 4.340 -0.000 0.000 0.284 34 L C -0.038 176.897 176.870 0.109 0.000 1.065 34 L CA -0.243 54.674 54.840 0.128 0.000 0.806 34 L CB 1.150 43.355 42.059 0.243 0.000 1.175 34 L HN 0.767 nan 8.230 nan 0.000 0.431 35 D N 6.083 126.526 120.400 0.071 0.000 2.348 35 D HA 0.261 4.901 4.640 -0.000 0.000 0.253 35 D C -1.771 174.602 176.300 0.122 0.000 1.161 35 D CA -1.415 52.632 54.000 0.080 0.000 0.876 35 D CB 1.431 42.261 40.800 0.049 0.000 1.160 35 D HN 0.405 nan 8.370 nan 0.000 0.459 36 P HA -0.180 nan 4.420 nan 0.000 0.216 36 P C 1.395 178.825 177.300 0.215 0.000 1.150 36 P CA 0.592 63.796 63.100 0.174 0.000 0.837 36 P CB 0.141 31.910 31.700 0.116 0.000 0.786 37 V N 0.292 120.315 119.914 0.182 0.000 2.358 37 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 37 V C 2.577 178.802 176.094 0.220 0.000 1.047 37 V CA 1.787 64.191 62.300 0.174 0.000 1.035 37 V CB -1.173 30.751 31.823 0.168 0.000 0.658 37 V HN 0.170 nan 8.190 nan 0.000 0.452 38 E N 0.218 120.517 120.200 0.165 0.000 2.051 38 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 38 E C 2.313 178.972 176.600 0.099 0.000 0.991 38 E CA 1.375 57.848 56.400 0.122 0.000 0.799 38 E CB -0.216 29.514 29.700 0.049 0.000 0.748 38 E HN 0.559 nan 8.360 nan 0.000 0.449 39 A N 0.559 123.473 122.820 0.156 0.000 1.892 39 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 39 A C 2.429 180.074 177.584 0.102 0.000 1.188 39 A CA 1.801 53.967 52.037 0.216 0.000 0.631 39 A CB -0.907 18.259 19.000 0.276 0.000 0.822 39 A HN 0.224 nan 8.150 nan 0.000 0.447 40 V N -0.444 119.498 119.914 0.046 0.000 2.287 40 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 40 V C 2.349 178.317 176.094 -0.209 0.000 1.053 40 V CA 2.615 64.850 62.300 -0.109 0.000 1.027 40 V CB -1.209 30.457 31.823 -0.262 0.000 0.646 40 V HN 0.756 nan 8.190 nan 0.000 0.447 41 H N -0.288 118.738 119.070 -0.073 0.000 2.293 41 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 41 H C 2.432 177.645 175.328 -0.192 0.000 1.082 41 H CA 1.542 57.519 56.048 -0.118 0.000 1.308 41 H CB -0.080 29.613 29.762 -0.115 0.000 1.375 41 H HN 0.153 nan 8.280 nan 0.000 0.495 42 K N 0.699 120.978 120.400 -0.202 0.000 2.032 42 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 42 K C 2.263 178.621 176.600 -0.403 0.000 1.048 42 K CA 1.072 57.020 56.287 -0.565 0.000 0.927 42 K CB -0.552 31.214 32.500 -1.223 0.000 0.712 42 K HN 0.304 nan 8.250 nan 0.000 0.441 43 L N 0.193 121.302 121.223 -0.189 0.000 2.056 43 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 43 L C 2.552 179.410 176.870 -0.021 0.000 1.078 43 L CA 1.107 55.912 54.840 -0.058 0.000 0.749 43 L CB -0.613 41.464 42.059 0.031 0.000 0.901 43 L HN 0.089 nan 8.230 nan 0.000 0.433 44 A N -0.159 122.637 122.820 -0.039 0.000 1.917 44 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 44 A C 2.262 179.846 177.584 0.000 0.000 1.182 44 A CA 2.046 54.075 52.037 -0.013 0.000 0.633 44 A CB -0.556 18.411 19.000 -0.055 0.000 0.819 44 A HN 0.467 nan 8.150 nan 0.000 0.448 45 E N -0.275 119.899 120.200 -0.044 0.000 2.110 45 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 45 E C 1.858 178.446 176.600 -0.020 0.000 0.988 45 E CA 1.347 57.719 56.400 -0.047 0.000 0.804 45 E CB -0.209 29.422 29.700 -0.114 0.000 0.745 45 E HN 0.844 nan 8.360 nan 0.000 0.458 46 I N -3.993 116.568 120.570 -0.015 0.000 3.428 46 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 46 I C 1.217 177.392 176.117 0.096 0.000 1.287 46 I CA 1.026 62.345 61.300 0.031 0.000 1.396 46 I CB 0.488 38.505 38.000 0.028 0.000 1.062 46 I HN 0.179 nan 8.210 nan 0.000 0.471 47 G N 1.226 110.103 108.800 0.128 0.000 2.205 47 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.180 47 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.180 47 G C 0.429 175.519 174.900 0.317 0.000 1.004 47 G CA -0.145 45.077 45.100 0.204 0.000 0.670 47 G HN 0.826 nan 8.290 nan 0.000 0.496 48 A N 0.077 123.104 122.820 0.344 0.000 2.483 48 A HA 0.554 4.874 4.320 -0.000 0.000 0.238 48 A C 0.737 178.545 177.584 0.373 0.000 1.070 48 A CA 1.079 53.399 52.037 0.471 0.000 0.770 48 A CB 0.120 19.395 19.000 0.459 0.000 1.008 48 A HN 1.626 nan 8.150 nan 0.000 0.497 49 Y N 0.928 121.345 120.300 0.195 0.000 2.458 49 Y HA 0.519 5.069 4.550 -0.000 0.000 0.254 49 Y C 0.539 176.496 175.900 0.095 0.000 1.120 49 Y CA -0.239 57.919 58.100 0.097 0.000 1.282 49 Y CB -0.170 38.310 38.460 0.035 0.000 1.109 49 Y HN 0.778 nan 8.280 nan 0.000 0.526 50 G N 0.629 109.316 108.800 -0.188 0.000 2.677 50 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 50 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 50 G C -2.249 172.695 174.900 0.075 0.000 1.435 50 G CA -0.727 44.194 45.100 -0.298 0.000 0.826 50 G HN 0.296 nan 8.290 nan 0.000 0.491 51 I N 0.204 120.844 120.570 0.117 0.000 2.828 51 I HA 0.826 4.996 4.170 -0.000 0.000 0.302 51 I C 0.066 176.381 176.117 0.330 0.000 1.101 51 I CA -0.614 60.851 61.300 0.275 0.000 1.031 51 I CB 2.595 40.771 38.000 0.293 0.000 1.231 51 I HN 0.868 nan 8.210 nan 0.000 0.427 52 T N 2.482 117.266 114.554 0.383 0.000 2.864 52 T HA 0.834 5.184 4.350 -0.000 0.000 0.289 52 T C -0.850 174.219 174.700 0.616 0.000 1.082 52 T CA -0.556 61.764 62.100 0.366 0.000 1.009 52 T CB 1.940 70.917 68.868 0.182 0.000 1.234 52 T HN 0.740 nan 8.240 nan 0.000 0.526 53 F N -1.924 118.269 119.950 0.405 0.000 2.799 53 F HA 0.672 5.199 4.527 -0.000 0.000 0.316 53 F C -1.639 174.293 175.800 0.220 0.000 1.155 53 F CA -1.413 56.888 58.000 0.501 0.000 0.916 53 F CB 0.330 39.488 39.000 0.263 0.000 1.294 53 F HN 0.774 nan 8.300 nan 0.000 0.447 54 H N 1.256 120.559 119.070 0.388 0.000 2.483 54 H HA 0.285 4.841 4.556 -0.000 0.000 0.338 54 H C 0.432 175.950 175.328 0.317 0.000 1.152 54 H CA 0.229 56.341 56.048 0.107 0.000 1.264 54 H CB 1.049 30.821 29.762 0.016 0.000 1.510 54 H HN 0.670 nan 8.280 nan 0.000 0.530 55 D N 0.983 121.561 120.400 0.295 0.000 2.160 55 D HA -0.249 4.391 4.640 -0.000 0.000 0.189 55 D C 0.683 177.153 176.300 0.284 0.000 1.003 55 D CA 1.674 55.854 54.000 0.301 0.000 0.846 55 D CB -0.336 40.561 40.800 0.162 0.000 0.949 55 D HN 0.540 nan 8.370 nan 0.000 0.446 56 D N 0.218 120.754 120.400 0.227 0.000 2.378 56 D HA -0.066 4.574 4.640 -0.000 0.000 0.222 56 D C 1.221 177.628 176.300 0.179 0.000 0.980 56 D CA 0.565 54.674 54.000 0.181 0.000 0.907 56 D CB -0.139 40.750 40.800 0.148 0.000 0.899 56 D HN 0.344 nan 8.370 nan 0.000 0.527 57 D N -0.072 120.488 120.400 0.267 0.000 2.137 57 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 57 D C 2.075 178.453 176.300 0.130 0.000 0.970 57 D CA 0.223 54.389 54.000 0.276 0.000 0.837 57 D CB 0.011 41.102 40.800 0.485 0.000 0.981 57 D HN 0.167 nan 8.370 nan 0.000 0.475 58 L N 0.496 121.738 121.223 0.031 0.000 2.034 58 L HA 0.029 4.369 4.340 -0.000 0.000 0.203 58 L C 0.448 177.262 176.870 -0.093 0.000 1.074 58 L CA 1.037 55.745 54.840 -0.220 0.000 0.748 58 L CB 0.101 41.745 42.059 -0.691 0.000 0.905 58 L HN -0.255 nan 8.230 nan 0.000 0.439 59 V N 1.667 121.570 119.914 -0.019 0.000 2.328 59 V HA 0.345 4.465 4.120 -0.000 0.000 0.278 59 V C -2.204 173.930 176.094 0.068 0.000 1.021 59 V CA -1.728 60.581 62.300 0.015 0.000 0.838 59 V CB 0.679 32.510 31.823 0.014 0.000 0.999 59 V HN 0.167 nan 8.190 nan 0.000 0.447 60 P HA -0.048 nan 4.420 nan 0.000 0.264 60 P C -0.223 177.161 177.300 0.141 0.000 1.183 60 P CA 0.003 63.172 63.100 0.114 0.000 0.763 60 P CB 0.181 31.933 31.700 0.088 0.000 0.807 61 F N 3.302 123.287 119.950 0.058 0.000 2.612 61 F HA 0.228 4.755 4.527 -0.000 0.000 0.389 61 F C 1.408 177.247 175.800 0.065 0.000 1.055 61 F CA 1.525 59.570 58.000 0.074 0.000 1.232 61 F CB -0.301 38.762 39.000 0.106 0.000 1.044 61 F HN 0.662 nan 8.300 nan 0.000 0.560 62 G N 3.802 112.298 108.800 -0.506 0.000 2.289 62 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.280 62 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.280 62 G C -0.235 174.599 174.900 -0.111 0.000 1.089 62 G CA 0.115 45.013 45.100 -0.336 0.000 0.939 62 G HN 0.837 nan 8.290 nan 0.000 0.499 63 S N 0.061 115.708 115.700 -0.089 0.000 2.541 63 S HA 0.544 5.014 4.470 -0.000 0.000 0.283 63 S C 0.438 175.013 174.600 -0.042 0.000 1.196 63 S CA -0.128 58.052 58.200 -0.033 0.000 1.062 63 S CB 1.150 64.344 63.200 -0.010 0.000 1.009 63 S HN 0.701 nan 8.310 nan 0.000 0.502 64 D N 1.179 121.565 120.400 -0.023 0.000 2.360 64 D HA 0.479 5.119 4.640 -0.000 0.000 0.242 64 D C 1.228 177.522 176.300 -0.010 0.000 1.184 64 D CA -0.385 53.603 54.000 -0.019 0.000 0.930 64 D CB 0.472 41.266 40.800 -0.010 0.000 1.161 64 D HN 0.369 nan 8.370 nan 0.000 0.447 65 A N 0.651 123.467 122.820 -0.006 0.000 1.892 65 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 65 A C 2.503 180.092 177.584 0.009 0.000 1.188 65 A CA 3.333 55.373 52.037 0.004 0.000 0.631 65 A CB -1.892 17.113 19.000 0.007 0.000 0.822 65 A HN 0.758 nan 8.150 nan 0.000 0.447 66 Q N -1.262 118.543 119.800 0.008 0.000 2.014 66 Q HA -0.251 4.089 4.340 -0.000 0.000 0.207 66 Q C 2.245 178.252 176.000 0.012 0.000 0.993 66 Q CA 2.857 58.666 55.803 0.011 0.000 0.850 66 Q CB -2.048 26.696 28.738 0.010 0.000 0.916 66 Q HN 0.728 nan 8.270 nan 0.000 0.417 67 T N 0.139 114.699 114.554 0.010 0.000 2.607 67 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 67 T C 1.997 176.704 174.700 0.012 0.000 1.049 67 T CA 1.714 63.820 62.100 0.011 0.000 1.162 67 T CB -0.366 68.507 68.868 0.009 0.000 0.863 67 T HN 0.688 nan 8.240 nan 0.000 0.424 68 R N 1.112 121.617 120.500 0.009 0.000 2.112 68 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 68 R C 2.045 178.355 176.300 0.018 0.000 1.137 68 R CA 2.233 58.339 56.100 0.010 0.000 0.944 68 R CB -0.471 29.834 30.300 0.008 0.000 0.857 68 R HN 0.266 nan 8.270 nan 0.000 0.435 69 D N -0.684 119.729 120.400 0.022 0.000 2.123 69 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 69 D C 1.750 178.070 176.300 0.032 0.000 0.992 69 D CA 1.618 55.636 54.000 0.029 0.000 0.833 69 D CB -0.634 40.182 40.800 0.027 0.000 0.954 69 D HN 0.563 nan 8.370 nan 0.000 0.455 70 G N 0.732 109.548 108.800 0.027 0.000 2.446 70 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 70 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 70 G C 1.842 176.764 174.900 0.036 0.000 1.168 70 G CA 0.442 45.559 45.100 0.029 0.000 0.771 70 G HN 0.277 nan 8.290 nan 0.000 0.551 71 I N 0.583 121.170 120.570 0.029 0.000 2.179 71 I HA -0.127 4.043 4.170 -0.000 0.000 0.242 71 I C 2.690 178.840 176.117 0.056 0.000 1.088 71 I CA 0.765 62.082 61.300 0.028 0.000 1.357 71 I CB -0.158 37.837 38.000 -0.008 0.000 1.051 71 I HN 0.160 nan 8.210 nan 0.000 0.409 72 I N 0.679 121.277 120.570 0.047 0.000 2.163 72 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 72 I C 2.802 179.004 176.117 0.142 0.000 1.085 72 I CA 1.414 62.771 61.300 0.095 0.000 1.347 72 I CB -0.591 37.452 38.000 0.072 0.000 1.044 72 I HN 0.202 nan 8.210 nan 0.000 0.408 73 A N 0.994 123.867 122.820 0.088 0.000 1.908 73 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 73 A C 2.428 180.053 177.584 0.068 0.000 1.181 73 A CA 2.040 54.117 52.037 0.068 0.000 0.627 73 A CB -1.374 17.654 19.000 0.047 0.000 0.818 73 A HN 0.481 nan 8.150 nan 0.000 0.445 74 G N -1.708 107.142 108.800 0.084 0.000 2.403 74 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 74 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 74 G C 1.423 176.377 174.900 0.091 0.000 1.154 74 G CA 0.989 46.136 45.100 0.078 0.000 0.784 74 G HN 0.454 nan 8.290 nan 0.000 0.538 75 F N 1.935 121.866 119.950 -0.032 0.000 2.102 75 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 75 F C 2.653 178.425 175.800 -0.047 0.000 1.105 75 F CA 1.685 59.650 58.000 -0.059 0.000 1.239 75 F CB -0.064 38.870 39.000 -0.110 0.000 0.991 75 F HN 0.042 nan 8.300 nan 0.000 0.474 76 K N 0.064 120.440 120.400 -0.041 0.000 2.147 76 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 76 K C 2.138 178.655 176.600 -0.138 0.000 1.049 76 K CA 1.356 57.574 56.287 -0.114 0.000 0.936 76 K CB -0.256 32.243 32.500 -0.001 0.000 0.722 76 K HN 0.283 nan 8.250 nan 0.000 0.446 77 K N 0.796 121.147 120.400 -0.083 0.000 2.026 77 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 77 K C 2.300 178.839 176.600 -0.100 0.000 1.048 77 K CA 1.234 57.484 56.287 -0.060 0.000 0.929 77 K CB -0.154 32.339 32.500 -0.012 0.000 0.713 77 K HN 0.132 nan 8.250 nan 0.000 0.439 78 A N 1.432 124.161 122.820 -0.152 0.000 1.902 78 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 78 A C 2.112 179.485 177.584 -0.352 0.000 1.181 78 A CA 1.270 53.161 52.037 -0.244 0.000 0.623 78 A CB -0.627 18.215 19.000 -0.264 0.000 0.818 78 A HN 0.186 nan 8.150 nan 0.000 0.443 79 L N -0.730 120.251 121.223 -0.404 0.000 2.046 79 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 79 L C 2.294 179.041 176.870 -0.206 0.000 1.077 79 L CA 1.500 56.129 54.840 -0.351 0.000 0.747 79 L CB -0.775 41.040 42.059 -0.407 0.000 0.896 79 L HN 0.299 nan 8.230 nan 0.000 0.432 80 D N 0.219 120.522 120.400 -0.162 0.000 2.103 80 D HA -0.230 4.410 4.640 -0.000 0.000 0.190 80 D C 2.106 178.362 176.300 -0.072 0.000 0.997 80 D CA 1.459 55.402 54.000 -0.095 0.000 0.833 80 D CB -0.018 40.742 40.800 -0.067 0.000 0.961 80 D HN 0.261 nan 8.370 nan 0.000 0.447 81 E N -0.738 119.422 120.200 -0.066 0.000 2.058 81 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 81 E C 1.992 178.571 176.600 -0.036 0.000 0.997 81 E CA 2.112 58.499 56.400 -0.022 0.000 0.801 81 E CB 0.050 29.770 29.700 0.034 0.000 0.746 81 E HN 0.403 nan 8.360 nan 0.000 0.450 82 T N -4.290 110.203 114.554 -0.102 0.000 3.054 82 T HA 0.189 4.539 4.350 -0.000 0.000 0.259 82 T C 1.591 176.246 174.700 -0.074 0.000 1.092 82 T CA 0.580 62.620 62.100 -0.101 0.000 1.121 82 T CB 0.510 69.254 68.868 -0.207 0.000 0.912 82 T HN 0.312 nan 8.240 nan 0.000 0.489 83 G N 0.788 109.539 108.800 -0.082 0.000 2.157 83 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.248 83 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.248 83 G C -0.205 174.656 174.900 -0.066 0.000 0.979 83 G CA -0.003 45.064 45.100 -0.055 0.000 0.650 83 G HN 0.558 nan 8.290 nan 0.000 0.529 84 L N 1.234 122.395 121.223 -0.103 0.000 2.436 84 L HA 0.747 5.087 4.340 -0.000 0.000 0.265 84 L C 1.093 177.874 176.870 -0.148 0.000 1.168 84 L CA -0.456 54.313 54.840 -0.119 0.000 0.815 84 L CB 1.080 43.070 42.059 -0.116 0.000 1.109 84 L HN 0.427 nan 8.230 nan 0.000 0.462 85 I N -0.619 119.833 120.570 -0.197 0.000 3.133 85 I HA 0.659 4.829 4.170 -0.000 0.000 0.311 85 I C -0.910 175.130 176.117 -0.127 0.000 1.072 85 I CA -0.999 60.198 61.300 -0.171 0.000 1.015 85 I CB 2.099 39.976 38.000 -0.206 0.000 1.233 85 I HN 0.090 nan 8.210 nan 0.000 0.473 86 V N 3.397 123.285 119.914 -0.042 0.000 2.266 86 V HA 0.299 4.419 4.120 -0.000 0.000 0.271 86 V C -1.778 174.304 176.094 -0.021 0.000 1.032 86 V CA -0.977 61.356 62.300 0.055 0.000 0.806 86 V CB 0.602 32.546 31.823 0.202 0.000 1.052 86 V HN 0.706 nan 8.190 nan 0.000 0.449 87 P HA 0.003 nan 4.420 nan 0.000 0.221 87 P C 0.327 177.598 177.300 -0.049 0.000 1.150 87 P CA 1.045 64.123 63.100 -0.036 0.000 0.800 87 P CB 0.442 32.161 31.700 0.032 0.000 0.787 88 M N -0.011 119.542 119.600 -0.079 0.000 2.520 88 M HA 0.423 4.903 4.480 -0.000 0.000 0.283 88 M C -1.938 174.232 176.300 -0.218 0.000 1.237 88 M CA -1.116 54.075 55.300 -0.183 0.000 0.885 88 M CB 2.612 35.024 32.600 -0.312 0.000 1.727 88 M HN -0.257 nan 8.290 nan 0.000 0.468 89 V N -0.188 119.558 119.914 -0.280 0.000 3.078 89 V HA 0.983 5.103 4.120 -0.000 0.000 0.311 89 V C -0.902 175.004 176.094 -0.314 0.000 1.138 89 V CA -0.349 61.698 62.300 -0.421 0.000 1.007 89 V CB 1.713 33.230 31.823 -0.509 0.000 1.045 89 V HN 1.023 nan 8.190 nan 0.000 0.432 90 T N 0.713 115.049 114.554 -0.363 0.000 2.841 90 T HA 0.731 5.081 4.350 -0.000 0.000 0.296 90 T C -0.772 173.826 174.700 -0.170 0.000 1.166 90 T CA -0.029 61.920 62.100 -0.252 0.000 1.007 90 T CB 2.168 70.837 68.868 -0.331 0.000 1.253 90 T HN 1.143 nan 8.240 nan 0.000 0.511 91 T N 3.136 117.671 114.554 -0.031 0.000 2.863 91 T HA 0.467 4.817 4.350 -0.000 0.000 0.285 91 T C -0.482 174.275 174.700 0.094 0.000 1.009 91 T CA -0.783 61.331 62.100 0.023 0.000 0.989 91 T CB 1.191 70.035 68.868 -0.040 0.000 1.004 91 T HN 0.559 nan 8.240 nan 0.000 0.455 92 N N 2.850 121.550 118.700 0.001 0.000 2.406 92 N HA 0.189 4.929 4.740 -0.000 0.000 0.251 92 N C -0.330 174.901 175.510 -0.465 0.000 1.069 92 N CA -0.329 52.509 53.050 -0.354 0.000 0.947 92 N CB 0.208 38.358 38.487 -0.562 0.000 1.111 92 N HN 0.589 nan 8.380 nan 0.000 0.497 93 L N 4.442 125.339 121.223 -0.544 0.000 3.218 93 L HA 0.257 4.597 4.340 -0.000 0.000 0.279 93 L C 0.098 176.597 176.870 -0.618 0.000 1.287 93 L CA -0.141 54.084 54.840 -1.025 0.000 1.024 93 L CB -0.270 41.175 42.059 -1.023 0.000 1.409 93 L HN 0.498 nan 8.230 nan 0.000 0.580 94 F N -4.864 114.925 119.950 -0.269 0.000 2.815 94 F HA 0.249 4.776 4.527 -0.000 0.000 0.328 94 F C 1.781 177.603 175.800 0.036 0.000 0.982 94 F CA -0.168 57.752 58.000 -0.133 0.000 1.154 94 F CB -0.278 38.593 39.000 -0.216 0.000 0.980 94 F HN -0.270 nan 8.300 nan 0.000 0.603 95 T N -0.131 114.323 114.554 -0.167 0.000 2.698 95 T HA -0.104 4.246 4.350 -0.000 0.000 0.260 95 T C 0.676 175.358 174.700 -0.031 0.000 1.044 95 T CA 1.324 63.387 62.100 -0.061 0.000 1.149 95 T CB -0.577 68.165 68.868 -0.210 0.000 0.864 95 T HN 0.273 nan 8.240 nan 0.000 0.419 96 H N 2.585 121.580 119.070 -0.125 0.000 2.928 96 H HA 0.029 4.585 4.556 -0.000 0.000 0.338 96 H C -1.834 173.378 175.328 -0.193 0.000 1.047 96 H CA -1.576 54.304 56.048 -0.280 0.000 1.435 96 H CB 1.153 30.615 29.762 -0.501 0.000 1.428 96 H HN -0.022 nan 8.280 nan 0.000 0.590 97 P HA -0.208 nan 4.420 nan 0.000 0.217 97 P C 1.693 178.986 177.300 -0.012 0.000 1.148 97 P CA 0.882 63.906 63.100 -0.127 0.000 0.834 97 P CB 0.187 31.762 31.700 -0.209 0.000 0.783 98 V N -1.467 118.485 119.914 0.064 0.000 2.469 98 V HA -0.205 3.915 4.120 -0.000 0.000 0.251 98 V C 1.313 177.280 176.094 -0.212 0.000 1.064 98 V CA 1.736 63.922 62.300 -0.189 0.000 1.066 98 V CB -1.035 30.515 31.823 -0.455 0.000 0.667 98 V HN -0.041 nan 8.190 nan 0.000 0.461 99 F N 1.199 121.187 119.950 0.063 0.000 2.664 99 F HA 0.215 4.742 4.527 -0.000 0.000 0.301 99 F C 1.990 177.777 175.800 -0.023 0.000 1.126 99 F CA 0.175 58.176 58.000 0.002 0.000 1.373 99 F CB -0.797 38.185 39.000 -0.030 0.000 1.042 99 F HN 0.317 nan 8.300 nan 0.000 0.535 100 K N -0.326 120.142 120.400 0.113 0.000 2.211 100 K HA -0.227 4.093 4.320 -0.000 0.000 0.204 100 K C 0.913 177.536 176.600 0.037 0.000 1.047 100 K CA 2.110 58.431 56.287 0.057 0.000 0.935 100 K CB -0.210 32.303 32.500 0.022 0.000 0.728 100 K HN 0.192 nan 8.250 nan 0.000 0.452 101 D N 0.139 120.566 120.400 0.045 0.000 2.431 101 D HA 0.193 4.833 4.640 -0.000 0.000 0.213 101 D C 0.054 176.357 176.300 0.004 0.000 1.130 101 D CA 0.649 54.661 54.000 0.020 0.000 0.834 101 D CB 0.975 41.790 40.800 0.024 0.000 0.985 101 D HN 0.473 nan 8.370 nan 0.000 0.504 102 G N -1.966 106.847 108.800 0.021 0.000 2.381 102 G HA2 0.266 4.226 3.960 -0.000 0.000 0.672 102 G HA3 0.266 4.226 3.960 -0.000 0.000 0.672 102 G C 0.465 175.383 174.900 0.030 0.000 1.324 102 G CA -0.335 44.734 45.100 -0.052 0.000 0.975 102 G HN 0.249 nan 8.290 nan 0.000 0.593 103 G N -1.159 107.532 108.800 -0.181 0.000 2.651 103 G HA2 0.430 4.390 3.960 -0.000 0.000 0.226 103 G HA3 0.430 4.390 3.960 -0.000 0.000 0.226 103 G C 1.390 176.263 174.900 -0.044 0.000 1.542 103 G CA 1.067 46.054 45.100 -0.189 0.000 0.868 103 G HN 0.516 nan 8.290 nan 0.000 0.588 104 F N 2.122 121.926 119.950 -0.244 0.000 2.250 104 F HA 0.039 4.566 4.527 -0.000 0.000 0.301 104 F C 2.650 178.330 175.800 -0.199 0.000 1.077 104 F CA 1.393 59.247 58.000 -0.243 0.000 1.348 104 F CB -0.693 38.053 39.000 -0.424 0.000 1.040 104 F HN 0.283 nan 8.300 nan 0.000 0.509 105 T N -3.946 110.581 114.554 -0.044 0.000 3.296 105 T HA 0.240 4.590 4.350 -0.000 0.000 0.285 105 T C 0.424 175.118 174.700 -0.010 0.000 1.014 105 T CA -0.219 61.862 62.100 -0.032 0.000 0.920 105 T CB -0.397 68.427 68.868 -0.074 0.000 1.143 105 T HN 0.008 nan 8.240 nan 0.000 0.522 106 S N 1.179 116.891 115.700 0.020 0.000 2.560 106 S HA 0.124 4.594 4.470 -0.000 0.000 0.284 106 S C 1.362 175.983 174.600 0.035 0.000 1.327 106 S CA -0.404 57.819 58.200 0.038 0.000 1.055 106 S CB 0.197 63.447 63.200 0.084 0.000 0.868 106 S HN 0.450 nan 8.310 nan 0.000 0.506 107 N N 2.491 121.207 118.700 0.028 0.000 2.149 107 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 107 N C 0.212 175.738 175.510 0.027 0.000 1.019 107 N CA 0.807 53.872 53.050 0.025 0.000 0.857 107 N CB -0.371 38.129 38.487 0.022 0.000 0.997 107 N HN 0.696 nan 8.380 nan 0.000 0.426 108 D N 0.672 121.090 120.400 0.031 0.000 2.339 108 D HA 0.003 4.643 4.640 -0.000 0.000 0.256 108 D C 1.105 177.431 176.300 0.042 0.000 1.214 108 D CA -0.064 53.954 54.000 0.029 0.000 0.877 108 D CB 0.791 41.603 40.800 0.021 0.000 1.111 108 D HN 0.077 nan 8.370 nan 0.000 0.478 109 R N 2.464 122.985 120.500 0.036 0.000 2.127 109 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 109 R C 2.036 178.370 176.300 0.056 0.000 1.134 109 R CA 1.766 57.892 56.100 0.043 0.000 0.975 109 R CB 0.022 30.340 30.300 0.030 0.000 0.865 109 R HN 0.475 nan 8.270 nan 0.000 0.447 110 S N -0.644 115.082 115.700 0.044 0.000 2.402 110 S HA -0.064 4.406 4.470 -0.000 0.000 0.229 110 S C 1.922 176.579 174.600 0.094 0.000 1.021 110 S CA 1.227 59.456 58.200 0.049 0.000 0.974 110 S CB -0.148 63.058 63.200 0.010 0.000 0.800 110 S HN 0.167 nan 8.310 nan 0.000 0.484 111 V N 2.540 122.513 119.914 0.099 0.000 2.453 111 V HA -0.082 4.038 4.120 -0.000 0.000 0.247 111 V C 2.902 179.150 176.094 0.257 0.000 1.048 111 V CA 1.830 64.237 62.300 0.179 0.000 1.049 111 V CB -0.821 31.079 31.823 0.129 0.000 0.672 111 V HN 0.489 nan 8.190 nan 0.000 0.457 112 R N 0.272 120.878 120.500 0.177 0.000 2.091 112 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 112 R C 2.509 178.921 176.300 0.185 0.000 1.136 112 R CA 1.571 57.779 56.100 0.179 0.000 0.959 112 R CB -0.444 29.925 30.300 0.115 0.000 0.856 112 R HN 0.482 nan 8.270 nan 0.000 0.437 113 R N -0.285 120.308 120.500 0.154 0.000 2.081 113 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 113 R C 2.247 178.656 176.300 0.181 0.000 1.131 113 R CA 1.595 57.775 56.100 0.133 0.000 0.960 113 R CB -0.519 29.840 30.300 0.099 0.000 0.856 113 R HN 0.243 nan 8.270 nan 0.000 0.436 114 Y N 1.423 121.777 120.300 0.090 0.000 2.145 114 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 114 Y C 2.251 178.260 175.900 0.182 0.000 1.145 114 Y CA 1.098 59.258 58.100 0.101 0.000 1.148 114 Y CB -0.603 37.891 38.460 0.057 0.000 0.981 114 Y HN 0.053 nan 8.280 nan 0.000 0.507 115 A N 0.600 123.497 122.820 0.128 0.000 1.908 115 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 115 A C 2.373 179.999 177.584 0.069 0.000 1.181 115 A CA 2.125 54.184 52.037 0.037 0.000 0.627 115 A CB -1.197 17.867 19.000 0.107 0.000 0.818 115 A HN 0.578 nan 8.150 nan 0.000 0.445 116 I N -1.232 119.448 120.570 0.184 0.000 2.142 116 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 116 I C 2.765 178.902 176.117 0.033 0.000 1.078 116 I CA 1.168 62.564 61.300 0.160 0.000 1.343 116 I CB -0.420 37.614 38.000 0.058 0.000 1.046 116 I HN 0.221 nan 8.210 nan 0.000 0.405 117 R N 1.061 121.552 120.500 -0.014 0.000 2.096 117 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 117 R C 2.188 178.438 176.300 -0.083 0.000 1.139 117 R CA 1.443 57.514 56.100 -0.048 0.000 0.952 117 R CB -0.780 29.518 30.300 -0.003 0.000 0.854 117 R HN 0.384 nan 8.270 nan 0.000 0.436 118 K N 0.446 120.740 120.400 -0.176 0.000 2.097 118 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 118 K C 1.980 178.545 176.600 -0.059 0.000 1.049 118 K CA 1.296 57.485 56.287 -0.163 0.000 0.933 118 K CB 0.110 32.439 32.500 -0.286 0.000 0.717 118 K HN -0.027 nan 8.250 nan 0.000 0.442 119 V N 1.563 121.467 119.914 -0.016 0.000 2.379 119 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 119 V C 2.278 178.413 176.094 0.068 0.000 1.044 119 V CA 1.371 63.706 62.300 0.058 0.000 1.036 119 V CB -0.369 31.561 31.823 0.177 0.000 0.664 119 V HN 0.305 nan 8.190 nan 0.000 0.453 120 L N -0.180 121.049 121.223 0.011 0.000 2.013 120 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 120 L C 2.785 179.681 176.870 0.043 0.000 1.073 120 L CA 2.102 56.903 54.840 -0.065 0.000 0.753 120 L CB -0.617 41.271 42.059 -0.285 0.000 0.890 120 L HN 0.268 nan 8.230 nan 0.000 0.432 121 R N -0.156 120.359 120.500 0.026 0.000 2.105 121 R HA -0.248 4.092 4.340 -0.000 0.000 0.239 121 R C 2.318 178.664 176.300 0.076 0.000 1.135 121 R CA 1.827 57.961 56.100 0.057 0.000 0.967 121 R CB -0.062 30.255 30.300 0.028 0.000 0.861 121 R HN 0.268 nan 8.270 nan 0.000 0.442 122 Q N 0.199 120.036 119.800 0.062 0.000 2.187 122 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 122 Q C 1.937 177.961 176.000 0.040 0.000 0.957 122 Q CA 1.534 57.366 55.803 0.048 0.000 0.857 122 Q CB -0.008 28.744 28.738 0.023 0.000 0.929 122 Q HN 0.355 nan 8.270 nan 0.000 0.453 123 M N 0.175 119.837 119.600 0.102 0.000 2.159 123 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 123 M C 1.190 177.479 176.300 -0.018 0.000 1.063 123 M CA 1.556 56.929 55.300 0.122 0.000 1.110 123 M CB -0.248 32.577 32.600 0.375 0.000 1.374 123 M HN 0.166 nan 8.290 nan 0.000 0.411 124 D N 0.654 121.121 120.400 0.111 0.000 2.084 124 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 124 D C 1.899 178.160 176.300 -0.065 0.000 0.990 124 D CA 1.177 55.201 54.000 0.040 0.000 0.826 124 D CB -0.493 40.429 40.800 0.203 0.000 0.971 124 D HN 0.220 nan 8.370 nan 0.000 0.453 125 L N 1.086 122.317 121.223 0.013 0.000 2.083 125 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 125 L C 2.118 178.996 176.870 0.012 0.000 1.083 125 L CA 2.024 56.891 54.840 0.046 0.000 0.752 125 L CB -0.956 41.170 42.059 0.113 0.000 0.899 125 L HN 0.042 nan 8.230 nan 0.000 0.433 126 G N -0.987 107.777 108.800 -0.060 0.000 2.433 126 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 126 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 126 G C 1.624 176.421 174.900 -0.171 0.000 1.186 126 G CA 0.900 45.934 45.100 -0.110 0.000 0.779 126 G HN 0.636 nan 8.290 nan 0.000 0.543 127 A N 0.646 123.257 122.820 -0.348 0.000 1.917 127 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 127 A C 2.173 179.618 177.584 -0.231 0.000 1.182 127 A CA 2.140 53.888 52.037 -0.482 0.000 0.633 127 A CB -0.542 17.690 19.000 -1.280 0.000 0.819 127 A HN 0.485 nan 8.150 nan 0.000 0.448 128 E N -0.474 119.634 120.200 -0.154 0.000 2.204 128 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 128 E C 1.516 178.115 176.600 -0.002 0.000 0.989 128 E CA 0.717 57.090 56.400 -0.045 0.000 0.824 128 E CB -0.112 29.587 29.700 -0.002 0.000 0.756 128 E HN 0.656 nan 8.360 nan 0.000 0.477 129 L N -0.907 120.327 121.223 0.018 0.000 2.592 129 L HA 0.199 4.539 4.340 -0.000 0.000 0.227 129 L C 1.357 178.238 176.870 0.018 0.000 1.127 129 L CA 0.460 55.339 54.840 0.066 0.000 0.884 129 L CB 0.403 42.572 42.059 0.184 0.000 1.065 129 L HN 0.359 nan 8.230 nan 0.000 0.457 130 G N 0.260 109.043 108.800 -0.028 0.000 2.141 130 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 130 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 130 G C 0.436 175.301 174.900 -0.059 0.000 0.982 130 G CA -0.007 45.067 45.100 -0.043 0.000 0.662 130 G HN 0.470 nan 8.290 nan 0.000 0.527 131 A N -0.390 122.388 122.820 -0.071 0.000 2.498 131 A HA 0.629 4.949 4.320 -0.000 0.000 0.239 131 A C 1.190 178.702 177.584 -0.120 0.000 1.068 131 A CA 1.353 53.335 52.037 -0.093 0.000 0.766 131 A CB 0.304 19.235 19.000 -0.115 0.000 1.003 131 A HN 0.462 nan 8.150 nan 0.000 0.497 132 K N 0.013 120.343 120.400 -0.118 0.000 2.348 132 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 132 K C -0.202 176.283 176.600 -0.193 0.000 1.052 132 K CA 0.865 57.069 56.287 -0.139 0.000 1.004 132 K CB 0.575 33.010 32.500 -0.107 0.000 0.873 132 K HN 0.696 nan 8.250 nan 0.000 0.523 133 T N 0.986 115.426 114.554 -0.189 0.000 2.876 133 T HA 0.410 4.760 4.350 -0.000 0.000 0.289 133 T C -1.492 173.066 174.700 -0.238 0.000 1.014 133 T CA -0.701 61.268 62.100 -0.219 0.000 0.986 133 T CB 2.019 70.795 68.868 -0.152 0.000 1.021 133 T HN -0.112 nan 8.240 nan 0.000 0.458 134 L N 3.954 125.027 121.223 -0.250 0.000 2.298 134 L HA 0.658 4.998 4.340 -0.000 0.000 0.284 134 L C -0.873 175.992 176.870 -0.009 0.000 1.013 134 L CA -0.462 54.299 54.840 -0.131 0.000 0.824 134 L CB 0.912 42.927 42.059 -0.073 0.000 1.221 134 L HN 0.460 nan 8.230 nan 0.000 0.418 135 V N 6.423 126.310 119.914 -0.045 0.000 2.481 135 V HA 0.439 4.559 4.120 -0.000 0.000 0.286 135 V C -0.204 175.968 176.094 0.129 0.000 1.042 135 V CA -0.433 61.882 62.300 0.024 0.000 0.928 135 V CB 1.599 33.373 31.823 -0.081 0.000 0.986 135 V HN 0.577 nan 8.190 nan 0.000 0.462 136 L N 4.608 125.971 121.223 0.232 0.000 2.372 136 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 136 L C -1.162 175.897 176.870 0.314 0.000 0.989 136 L CA -0.029 54.974 54.840 0.272 0.000 0.841 136 L CB 1.550 43.840 42.059 0.385 0.000 1.225 136 L HN 0.741 nan 8.230 nan 0.000 0.414 137 W N 3.782 125.125 121.300 0.072 0.000 2.296 137 W HA 0.635 5.295 4.660 -0.000 0.000 0.316 137 W C 0.473 176.982 176.519 -0.016 0.000 1.022 137 W CA -1.361 56.008 57.345 0.040 0.000 1.324 137 W CB 1.699 31.159 29.460 0.000 0.000 1.227 137 W HN 0.520 nan 8.180 nan 0.000 0.409 138 G N 3.731 112.270 108.800 -0.436 0.000 3.343 138 G HA2 0.290 4.250 3.960 -0.000 0.000 0.264 138 G HA3 0.290 4.250 3.960 -0.000 0.000 0.264 138 G C 0.956 175.291 174.900 -0.941 0.000 0.884 138 G CA 0.031 44.783 45.100 -0.580 0.000 1.916 138 G HN 0.838 nan 8.290 nan 0.000 0.618 139 G N 1.105 108.853 108.800 -1.753 0.000 2.448 139 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 139 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 139 G C 1.658 176.116 174.900 -0.736 0.000 1.127 139 G CA 0.140 44.158 45.100 -1.804 0.000 0.766 139 G HN 0.443 nan 8.290 nan 0.000 0.552 140 R N 0.235 120.418 120.500 -0.528 0.000 2.397 140 R HA 0.129 4.469 4.340 -0.000 0.000 0.241 140 R C -0.328 175.837 176.300 -0.225 0.000 0.914 140 R CA -0.025 55.914 56.100 -0.268 0.000 1.071 140 R CB 0.463 30.671 30.300 -0.153 0.000 1.116 140 R HN 0.251 nan 8.270 nan 0.000 0.524 141 E N 1.395 121.426 120.200 -0.281 0.000 2.070 141 E HA 0.419 4.769 4.350 -0.000 0.000 0.282 141 E C 0.674 177.188 176.600 -0.143 0.000 1.104 141 E CA -0.046 56.228 56.400 -0.209 0.000 0.876 141 E CB 1.001 30.558 29.700 -0.239 0.000 1.055 141 E HN 0.365 nan 8.360 nan 0.000 0.401 142 G N 0.917 109.656 108.800 -0.102 0.000 2.491 142 G HA2 0.534 4.494 3.960 -0.000 0.000 0.183 142 G HA3 0.534 4.494 3.960 -0.000 0.000 0.183 142 G C -1.438 173.420 174.900 -0.069 0.000 1.221 142 G CA 0.040 45.090 45.100 -0.084 0.000 0.996 142 G HN 0.731 nan 8.290 nan 0.000 0.474 143 A N -1.891 120.879 122.820 -0.082 0.000 2.566 143 A HA 0.772 5.092 4.320 -0.000 0.000 0.290 143 A C -0.238 177.246 177.584 -0.167 0.000 1.071 143 A CA 0.553 52.538 52.037 -0.087 0.000 0.658 143 A CB 0.953 19.925 19.000 -0.047 0.000 1.285 143 A HN 0.637 nan 8.150 nan 0.000 0.427 144 E N -0.930 119.096 120.200 -0.290 0.000 2.372 144 E HA 0.275 4.625 4.350 -0.000 0.000 0.201 144 E C -1.113 174.975 176.600 -0.853 0.000 0.938 144 E CA 1.049 57.077 56.400 -0.619 0.000 0.944 144 E CB 0.334 29.496 29.700 -0.897 0.000 0.937 144 E HN 0.510 nan 8.360 nan 0.000 0.495 145 Y N 0.105 120.402 120.300 -0.006 0.000 2.406 145 Y HA 0.281 4.831 4.550 -0.000 0.000 0.340 145 Y C 0.569 176.467 175.900 -0.004 0.000 0.975 145 Y CA -1.324 56.774 58.100 -0.003 0.000 1.056 145 Y CB 1.584 40.042 38.460 -0.003 0.000 1.210 145 Y HN -0.220 nan 8.280 nan 0.000 0.448 146 D N 0.543 121.014 120.400 0.118 0.000 2.149 146 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 146 D C 1.834 178.175 176.300 0.069 0.000 0.990 146 D CA 2.087 56.127 54.000 0.067 0.000 0.839 146 D CB -0.114 40.717 40.800 0.051 0.000 0.948 146 D HN 0.560 nan 8.370 nan 0.000 0.460 147 S N -0.258 115.493 115.700 0.085 0.000 2.607 147 S HA 0.179 4.649 4.470 -0.000 0.000 0.224 147 S C 1.742 176.376 174.600 0.057 0.000 0.969 147 S CA 0.468 58.702 58.200 0.056 0.000 0.927 147 S CB 0.218 63.442 63.200 0.040 0.000 0.772 147 S HN 0.208 nan 8.310 nan 0.000 0.533 148 A N 0.275 123.145 122.820 0.084 0.000 2.238 148 A HA 0.466 4.786 4.320 -0.000 0.000 0.210 148 A C 0.728 178.341 177.584 0.049 0.000 1.179 148 A CA 0.082 52.163 52.037 0.074 0.000 0.827 148 A CB -0.026 19.049 19.000 0.124 0.000 0.856 148 A HN 0.353 nan 8.150 nan 0.000 0.488 149 K N 0.889 121.312 120.400 0.039 0.000 2.565 149 K HA 0.232 4.552 4.320 -0.000 0.000 0.249 149 K C -1.865 174.749 176.600 0.022 0.000 0.958 149 K CA -0.498 55.804 56.287 0.024 0.000 0.806 149 K CB 1.140 33.647 32.500 0.013 0.000 1.194 149 K HN 0.055 nan 8.250 nan 0.000 0.434 150 D N 5.000 125.414 120.400 0.022 0.000 2.365 150 D HA 0.061 4.701 4.640 -0.000 0.000 0.237 150 D C 0.707 177.021 176.300 0.024 0.000 1.190 150 D CA -0.052 53.962 54.000 0.023 0.000 0.867 150 D CB 1.174 41.987 40.800 0.022 0.000 1.050 150 D HN 0.355 nan 8.370 nan 0.000 0.491 151 V N 3.725 123.652 119.914 0.023 0.000 2.343 151 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 151 V C 2.545 178.661 176.094 0.037 0.000 1.051 151 V CA 1.735 64.050 62.300 0.025 0.000 1.036 151 V CB -0.522 31.313 31.823 0.019 0.000 0.654 151 V HN 0.570 nan 8.190 nan 0.000 0.451 152 S N -0.416 115.307 115.700 0.037 0.000 2.359 152 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 152 S C 2.156 176.785 174.600 0.049 0.000 1.035 152 S CA 1.699 59.925 58.200 0.044 0.000 1.018 152 S CB -0.369 62.851 63.200 0.034 0.000 0.876 152 S HN 0.635 nan 8.310 nan 0.000 0.448 153 A N 1.084 123.928 122.820 0.040 0.000 1.933 153 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 153 A C 2.386 180.002 177.584 0.054 0.000 1.175 153 A CA 1.818 53.880 52.037 0.041 0.000 0.628 153 A CB -1.201 17.817 19.000 0.031 0.000 0.814 153 A HN 0.682 nan 8.150 nan 0.000 0.444 154 A N -0.236 122.617 122.820 0.054 0.000 1.902 154 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 154 A C 2.133 179.790 177.584 0.122 0.000 1.181 154 A CA 1.457 53.533 52.037 0.065 0.000 0.623 154 A CB -0.554 18.471 19.000 0.041 0.000 0.818 154 A HN 0.473 nan 8.150 nan 0.000 0.443 155 L N -0.665 120.630 121.223 0.119 0.000 2.141 155 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 155 L C 1.969 178.978 176.870 0.232 0.000 1.094 155 L CA 1.107 56.060 54.840 0.188 0.000 0.763 155 L CB -0.578 41.576 42.059 0.159 0.000 0.908 155 L HN 0.279 nan 8.230 nan 0.000 0.437 156 D N -0.013 120.467 120.400 0.133 0.000 2.117 156 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 156 D C 2.356 178.709 176.300 0.088 0.000 0.987 156 D CA 0.948 55.001 54.000 0.088 0.000 0.829 156 D CB -0.064 40.765 40.800 0.048 0.000 0.961 156 D HN 0.131 nan 8.370 nan 0.000 0.460 157 R N -0.203 120.352 120.500 0.092 0.000 2.148 157 R HA -0.108 4.232 4.340 -0.000 0.000 0.227 157 R C 2.159 178.513 176.300 0.090 0.000 1.103 157 R CA 0.437 56.575 56.100 0.064 0.000 0.983 157 R CB -0.748 29.581 30.300 0.048 0.000 0.874 157 R HN 0.328 nan 8.270 nan 0.000 0.451 158 Y N 1.876 122.200 120.300 0.039 0.000 2.184 158 Y HA -0.104 4.446 4.550 -0.000 0.000 0.290 158 Y C 2.606 178.556 175.900 0.084 0.000 1.129 158 Y CA 1.205 59.346 58.100 0.069 0.000 1.144 158 Y CB -0.353 38.125 38.460 0.030 0.000 0.995 158 Y HN -0.055 nan 8.280 nan 0.000 0.513 159 R N 0.494 121.191 120.500 0.328 0.000 2.073 159 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 159 R C 2.330 178.583 176.300 -0.078 0.000 1.134 159 R CA 1.983 58.100 56.100 0.029 0.000 0.952 159 R CB -0.497 29.758 30.300 -0.075 0.000 0.850 159 R HN 0.450 nan 8.270 nan 0.000 0.433 160 E N -0.286 119.887 120.200 -0.045 0.000 2.070 160 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 160 E C 1.740 178.253 176.600 -0.145 0.000 1.004 160 E CA 1.500 57.851 56.400 -0.082 0.000 0.805 160 E CB -0.163 29.506 29.700 -0.052 0.000 0.744 160 E HN 0.522 nan 8.360 nan 0.000 0.451 161 A N 0.854 123.535 122.820 -0.232 0.000 1.898 161 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 161 A C 2.214 179.565 177.584 -0.387 0.000 1.181 161 A CA 0.934 52.697 52.037 -0.456 0.000 0.620 161 A CB -0.503 17.855 19.000 -1.069 0.000 0.819 161 A HN 0.301 nan 8.150 nan 0.000 0.442 162 L N -0.415 120.647 121.223 -0.268 0.000 2.093 162 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 162 L C 2.279 179.063 176.870 -0.144 0.000 1.085 162 L CA 1.085 55.820 54.840 -0.175 0.000 0.755 162 L CB -0.755 41.190 42.059 -0.191 0.000 0.904 162 L HN 0.346 nan 8.230 nan 0.000 0.435 163 N N 0.574 119.171 118.700 -0.172 0.000 2.061 163 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 163 N C 1.872 177.354 175.510 -0.047 0.000 1.030 163 N CA 1.302 54.288 53.050 -0.106 0.000 0.856 163 N CB -0.403 38.013 38.487 -0.119 0.000 1.023 163 N HN 0.276 nan 8.380 nan 0.000 0.424 164 L N 0.699 121.883 121.223 -0.066 0.000 2.017 164 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 164 L C 1.992 178.877 176.870 0.026 0.000 1.073 164 L CA 0.995 55.819 54.840 -0.027 0.000 0.745 164 L CB -0.208 41.815 42.059 -0.059 0.000 0.894 164 L HN 0.139 nan 8.230 nan 0.000 0.432 165 L N -0.432 120.785 121.223 -0.009 0.000 2.046 165 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 165 L C 2.833 179.769 176.870 0.111 0.000 1.077 165 L CA 1.168 56.055 54.840 0.077 0.000 0.747 165 L CB -0.984 41.088 42.059 0.023 0.000 0.896 165 L HN 0.359 nan 8.230 nan 0.000 0.432 166 A N -0.390 122.391 122.820 -0.065 0.000 1.877 166 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 166 A C 2.217 179.877 177.584 0.125 0.000 1.186 166 A CA 1.726 53.767 52.037 0.007 0.000 0.620 166 A CB -0.535 18.500 19.000 0.060 0.000 0.822 166 A HN 0.364 nan 8.150 nan 0.000 0.443 167 Q N -1.000 118.856 119.800 0.094 0.000 2.014 167 Q HA -0.246 4.094 4.340 -0.000 0.000 0.207 167 Q C 1.887 177.947 176.000 0.100 0.000 0.993 167 Q CA 2.626 58.477 55.803 0.081 0.000 0.850 167 Q CB -0.800 27.978 28.738 0.067 0.000 0.916 167 Q HN 0.718 nan 8.270 nan 0.000 0.417 168 Y N 0.071 120.378 120.300 0.011 0.000 2.128 168 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 168 Y C 2.631 178.485 175.900 -0.076 0.000 1.154 168 Y CA 2.208 60.298 58.100 -0.018 0.000 1.149 168 Y CB -0.898 37.578 38.460 0.026 0.000 0.976 168 Y HN 0.255 nan 8.280 nan 0.000 0.505 169 S N -0.269 115.473 115.700 0.070 0.000 2.370 169 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 169 S C 1.975 176.486 174.600 -0.149 0.000 1.033 169 S CA 1.622 59.808 58.200 -0.023 0.000 1.011 169 S CB -0.420 62.994 63.200 0.356 0.000 0.852 169 S HN 0.588 nan 8.310 nan 0.000 0.457 170 E N 1.014 121.192 120.200 -0.037 0.000 2.072 170 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 170 E C 1.796 178.324 176.600 -0.121 0.000 0.985 170 E CA 1.246 57.618 56.400 -0.047 0.000 0.801 170 E CB -0.546 29.159 29.700 0.009 0.000 0.750 170 E HN 0.591 nan 8.360 nan 0.000 0.452 171 D N 0.158 120.461 120.400 -0.161 0.000 2.149 171 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 171 D C 1.771 177.895 176.300 -0.294 0.000 0.972 171 D CA 0.672 54.565 54.000 -0.179 0.000 0.835 171 D CB -0.059 40.661 40.800 -0.135 0.000 0.966 171 D HN 0.008 nan 8.370 nan 0.000 0.476 172 R N -0.072 120.102 120.500 -0.543 0.000 2.299 172 R HA 0.134 4.474 4.340 -0.000 0.000 0.197 172 R C 1.079 177.100 176.300 -0.466 0.000 0.971 172 R CA 0.635 56.317 56.100 -0.696 0.000 1.030 172 R CB -0.190 29.220 30.300 -1.484 0.000 0.932 172 R HN 0.181 nan 8.270 nan 0.000 0.477 173 G N 1.296 109.906 108.800 -0.316 0.000 2.246 173 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.273 173 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.273 173 G C 0.272 175.180 174.900 0.013 0.000 1.055 173 G CA 0.156 45.185 45.100 -0.118 0.000 0.851 173 G HN 0.260 nan 8.290 nan 0.000 0.500 174 Y N -0.199 120.047 120.300 -0.090 0.000 2.373 174 Y HA 0.233 4.783 4.550 -0.000 0.000 0.293 174 Y C 2.544 178.393 175.900 -0.086 0.000 1.129 174 Y CA 0.816 58.868 58.100 -0.081 0.000 1.226 174 Y CB -0.460 37.953 38.460 -0.077 0.000 1.000 174 Y HN 1.253 nan 8.280 nan 0.000 0.549 175 G N 0.720 109.567 108.800 0.079 0.000 2.221 175 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 175 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 175 G C 0.001 174.852 174.900 -0.082 0.000 1.041 175 G CA 0.224 45.319 45.100 -0.009 0.000 0.807 175 G HN 0.273 nan 8.290 nan 0.000 0.502 176 L N -0.880 120.266 121.223 -0.128 0.000 2.418 176 L HA 0.606 4.946 4.340 -0.000 0.000 0.265 176 L C 1.254 177.818 176.870 -0.509 0.000 1.143 176 L CA -0.665 53.959 54.840 -0.358 0.000 0.809 176 L CB 0.834 42.594 42.059 -0.499 0.000 1.124 176 L HN 0.165 nan 8.230 nan 0.000 0.456 177 R N 0.832 121.006 120.500 -0.544 0.000 2.732 177 R HA 0.611 4.951 4.340 -0.000 0.000 0.278 177 R C -1.538 174.449 176.300 -0.521 0.000 0.976 177 R CA -0.661 55.215 56.100 -0.373 0.000 0.963 177 R CB 1.734 31.849 30.300 -0.308 0.000 1.150 177 R HN 0.259 nan 8.270 nan 0.000 0.478 178 F N 0.447 120.380 119.950 -0.029 0.000 2.520 178 F HA 0.582 5.109 4.527 -0.000 0.000 0.322 178 F C 0.014 175.943 175.800 0.215 0.000 1.103 178 F CA -0.918 57.094 58.000 0.019 0.000 0.926 178 F CB 2.160 41.072 39.000 -0.147 0.000 1.154 178 F HN 0.440 nan 8.300 nan 0.000 0.453 179 A N 4.233 127.267 122.820 0.357 0.000 2.311 179 A HA 0.754 5.074 4.320 -0.000 0.000 0.306 179 A C -0.980 176.770 177.584 0.277 0.000 1.189 179 A CA -0.593 51.614 52.037 0.282 0.000 0.791 179 A CB 0.376 19.524 19.000 0.246 0.000 1.172 179 A HN 0.548 nan 8.150 nan 0.000 0.481 180 I N 1.715 122.445 120.570 0.265 0.000 2.395 180 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 180 I C 0.594 176.848 176.117 0.228 0.000 1.023 180 I CA -0.128 61.327 61.300 0.257 0.000 1.350 180 I CB 1.077 39.197 38.000 0.200 0.000 1.409 180 I HN 0.821 nan 8.210 nan 0.000 0.507 181 E N 8.488 128.857 120.200 0.281 0.000 2.092 181 E HA 0.419 4.769 4.350 -0.000 0.000 0.271 181 E C -2.470 174.351 176.600 0.369 0.000 0.919 181 E CA -1.756 54.835 56.400 0.319 0.000 0.760 181 E CB 1.302 31.217 29.700 0.358 0.000 1.106 181 E HN 0.292 nan 8.360 nan 0.000 0.408 182 P HA 0.274 nan 4.420 nan 0.000 0.281 182 P C -1.387 176.076 177.300 0.272 0.000 1.249 182 P CA -0.552 62.685 63.100 0.229 0.000 0.810 182 P CB 1.075 32.875 31.700 0.167 0.000 1.008 183 K N 2.411 122.887 120.400 0.125 0.000 2.557 183 K HA 0.270 4.590 4.320 -0.000 0.000 0.257 183 K C -2.362 174.204 176.600 -0.057 0.000 0.933 183 K CA -1.669 54.569 56.287 -0.081 0.000 0.820 183 K CB 2.423 34.784 32.500 -0.230 0.000 1.330 183 K HN 0.099 nan 8.250 nan 0.000 0.432 184 P HA -0.116 nan 4.420 nan 0.000 0.218 184 P C -0.622 176.639 177.300 -0.064 0.000 1.152 184 P CA 1.044 64.106 63.100 -0.064 0.000 0.826 184 P CB 0.157 31.835 31.700 -0.036 0.000 0.790 185 N N -1.284 117.381 118.700 -0.058 0.000 3.179 185 N HA 0.094 4.833 4.740 -0.000 0.000 0.250 185 N C -1.351 174.148 175.510 -0.020 0.000 1.507 185 N CA -0.554 52.471 53.050 -0.041 0.000 0.883 185 N CB 1.410 39.879 38.487 -0.029 0.000 1.435 185 N HN -0.084 nan 8.380 nan 0.000 0.532 186 E N -0.085 120.114 120.200 -0.001 0.000 7.199 186 E HA -0.101 4.249 4.350 -0.000 0.000 0.263 186 E C -2.091 174.557 176.600 0.081 0.000 1.009 186 E CA -0.094 56.328 56.400 0.035 0.000 1.473 186 E CB 0.106 29.842 29.700 0.059 0.000 0.927 186 E HN 0.561 nan 8.360 nan 0.000 0.276 187 P HA -0.042 nan 4.420 nan 0.000 0.231 187 P C 0.049 177.334 177.300 -0.025 0.000 1.168 187 P CA 0.569 63.681 63.100 0.020 0.000 0.779 187 P CB 0.301 32.021 31.700 0.033 0.000 0.844 188 R N 0.013 120.478 120.500 -0.058 0.000 2.531 188 R HA 0.297 4.637 4.340 -0.000 0.000 0.273 188 R C 1.971 178.223 176.300 -0.080 0.000 1.070 188 R CA 0.252 56.303 56.100 -0.081 0.000 1.112 188 R CB -0.862 29.376 30.300 -0.103 0.000 1.049 188 R HN 0.018 nan 8.270 nan 0.000 0.508 189 G N 0.874 109.607 108.800 -0.111 0.000 2.440 189 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 189 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 189 G C -0.041 174.806 174.900 -0.089 0.000 1.154 189 G CA 0.902 45.935 45.100 -0.112 0.000 0.767 189 G HN 0.500 nan 8.290 nan 0.000 0.552 190 D N -0.606 119.737 120.400 -0.096 0.000 2.936 190 D HA 0.413 5.053 4.640 -0.000 0.000 0.238 190 D C -0.645 175.600 176.300 -0.091 0.000 1.248 190 D CA -0.375 53.575 54.000 -0.084 0.000 0.903 190 D CB 2.245 42.998 40.800 -0.078 0.000 1.544 190 D HN 0.024 nan 8.370 nan 0.000 0.543 191 I N 1.929 122.443 120.570 -0.093 0.000 2.428 191 I HA 0.278 4.448 4.170 -0.000 0.000 0.296 191 I C 0.468 176.524 176.117 -0.102 0.000 0.985 191 I CA -0.823 60.416 61.300 -0.102 0.000 1.260 191 I CB 1.521 39.464 38.000 -0.095 0.000 1.389 191 I HN 0.125 nan 8.210 nan 0.000 0.484 192 L N 6.384 127.555 121.223 -0.087 0.000 2.416 192 L HA 0.241 4.581 4.340 -0.000 0.000 0.272 192 L C 0.103 176.909 176.870 -0.107 0.000 1.161 192 L CA -0.500 54.290 54.840 -0.083 0.000 0.845 192 L CB 0.288 42.327 42.059 -0.032 0.000 1.119 192 L HN 0.555 nan 8.230 nan 0.000 0.464 193 L N 2.647 123.778 121.223 -0.154 0.000 3.362 193 L HA -0.144 4.196 4.340 -0.000 0.000 0.613 193 L C -1.769 175.029 176.870 -0.119 0.000 1.318 193 L CA -0.529 54.232 54.840 -0.132 0.000 1.019 193 L CB -1.242 40.705 42.059 -0.185 0.000 1.696 193 L HN 0.555 nan 8.230 nan 0.000 0.866 194 P HA -0.073 nan 4.420 nan 0.000 0.226 194 P C 0.801 178.054 177.300 -0.078 0.000 1.153 194 P CA 1.798 64.772 63.100 -0.211 0.000 0.777 194 P CB 0.211 31.725 31.700 -0.311 0.000 0.794 195 T N -6.154 108.414 114.554 0.024 0.000 2.841 195 T HA 0.677 5.027 4.350 -0.000 0.000 0.296 195 T C 1.140 175.957 174.700 0.195 0.000 1.166 195 T CA -0.176 62.028 62.100 0.173 0.000 1.007 195 T CB 1.381 70.402 68.868 0.256 0.000 1.253 195 T HN -0.127 nan 8.240 nan 0.000 0.511 196 A N 0.784 123.705 122.820 0.168 0.000 1.948 196 A HA 0.139 4.459 4.320 -0.000 0.000 0.220 196 A C 2.308 179.952 177.584 0.100 0.000 1.177 196 A CA 2.451 54.563 52.037 0.126 0.000 0.636 196 A CB -1.748 17.310 19.000 0.097 0.000 0.815 196 A HN 1.267 nan 8.150 nan 0.000 0.449 197 G N -0.796 108.070 108.800 0.109 0.000 2.511 197 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 197 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 197 G C 1.327 176.227 174.900 -0.000 0.000 1.218 197 G CA 1.376 46.492 45.100 0.027 0.000 0.788 197 G HN 0.690 nan 8.290 nan 0.000 0.560 198 H N 0.879 119.957 119.070 0.014 0.000 2.352 198 H HA 0.080 4.636 4.556 -0.000 0.000 0.299 198 H C 2.842 178.176 175.328 0.011 0.000 1.097 198 H CA 1.551 57.603 56.048 0.007 0.000 1.311 198 H CB -0.303 29.456 29.762 -0.005 0.000 1.377 198 H HN 0.419 nan 8.280 nan 0.000 0.504 199 A N 0.573 123.476 122.820 0.139 0.000 1.902 199 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 199 A C 2.375 180.007 177.584 0.080 0.000 1.181 199 A CA 1.545 53.638 52.037 0.092 0.000 0.623 199 A CB -0.661 18.390 19.000 0.085 0.000 0.818 199 A HN 0.358 nan 8.150 nan 0.000 0.443 200 I N -0.308 120.265 120.570 0.005 0.000 2.252 200 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 200 I C 2.971 179.024 176.117 -0.106 0.000 1.102 200 I CA 0.945 62.186 61.300 -0.098 0.000 1.385 200 I CB -0.344 37.515 38.000 -0.235 0.000 1.064 200 I HN 0.340 nan 8.210 nan 0.000 0.414 201 A N 0.861 123.640 122.820 -0.068 0.000 1.908 201 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 201 A C 2.262 179.838 177.584 -0.013 0.000 1.181 201 A CA 1.742 53.748 52.037 -0.053 0.000 0.627 201 A CB -1.061 17.916 19.000 -0.039 0.000 0.818 201 A HN 0.476 nan 8.150 nan 0.000 0.445 202 F N 0.462 120.339 119.950 -0.121 0.000 2.102 202 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 202 F C 2.248 177.929 175.800 -0.199 0.000 1.105 202 F CA 1.949 59.856 58.000 -0.155 0.000 1.239 202 F CB -0.539 38.353 39.000 -0.180 0.000 0.991 202 F HN 0.020 nan 8.300 nan 0.000 0.474 203 V N 0.672 120.409 119.914 -0.295 0.000 2.380 203 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 203 V C 2.272 178.155 176.094 -0.351 0.000 1.063 203 V CA 2.431 64.507 62.300 -0.373 0.000 1.055 203 V CB -0.657 31.101 31.823 -0.109 0.000 0.657 203 V HN 0.480 nan 8.190 nan 0.000 0.455 204 Q N -0.906 118.745 119.800 -0.249 0.000 2.364 204 Q HA -0.149 4.191 4.340 -0.000 0.000 0.207 204 Q C 1.791 177.658 176.000 -0.221 0.000 0.970 204 Q CA 0.961 56.655 55.803 -0.181 0.000 0.888 204 Q CB -0.004 28.657 28.738 -0.128 0.000 0.951 204 Q HN 0.622 nan 8.270 nan 0.000 0.469 205 E N -0.040 119.960 120.200 -0.333 0.000 2.479 205 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 205 E C 0.378 176.745 176.600 -0.389 0.000 1.049 205 E CA 0.103 56.310 56.400 -0.321 0.000 0.870 205 E CB 0.387 29.895 29.700 -0.320 0.000 0.944 205 E HN 0.358 nan 8.360 nan 0.000 0.492 206 L N 0.913 121.841 121.223 -0.492 0.000 2.475 206 L HA 0.087 4.427 4.340 -0.000 0.000 0.253 206 L C 1.960 178.672 176.870 -0.264 0.000 1.198 206 L CA -0.004 54.539 54.840 -0.495 0.000 0.814 206 L CB 0.457 42.034 42.059 -0.804 0.000 1.134 206 L HN -0.002 nan 8.230 nan 0.000 0.478 207 E N 0.502 120.581 120.200 -0.202 0.000 2.152 207 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 207 E C 0.365 176.956 176.600 -0.014 0.000 0.983 207 E CA 0.903 57.250 56.400 -0.088 0.000 0.818 207 E CB 0.361 30.019 29.700 -0.070 0.000 0.758 207 E HN 0.438 nan 8.360 nan 0.000 0.467 208 R N 0.433 120.970 120.500 0.063 0.000 2.748 208 R HA 0.184 4.524 4.340 -0.000 0.000 0.283 208 R C -2.091 174.379 176.300 0.283 0.000 1.507 208 R CA -1.304 54.887 56.100 0.152 0.000 1.666 208 R CB 1.239 31.644 30.300 0.176 0.000 1.237 208 R HN 0.136 nan 8.270 nan 0.000 0.633 209 P HA -0.241 nan 4.420 nan 0.000 0.219 209 P C 0.908 178.364 177.300 0.261 0.000 1.146 209 P CA 1.310 64.520 63.100 0.184 0.000 0.808 209 P CB 0.380 32.090 31.700 0.016 0.000 0.779 210 E N 0.655 120.979 120.200 0.207 0.000 2.265 210 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 210 E C 1.896 178.669 176.600 0.288 0.000 0.996 210 E CA 0.844 57.371 56.400 0.212 0.000 0.832 210 E CB -1.311 28.468 29.700 0.131 0.000 0.756 210 E HN 0.341 nan 8.360 nan 0.000 0.491 211 L N -0.521 120.868 121.223 0.277 0.000 2.509 211 L HA 0.194 4.534 4.340 -0.000 0.000 0.222 211 L C 0.316 177.264 176.870 0.130 0.000 1.123 211 L CA 0.121 55.056 54.840 0.157 0.000 0.856 211 L CB -0.067 41.997 42.059 0.008 0.000 0.985 211 L HN -0.084 nan 8.230 nan 0.000 0.456 212 F N -0.577 119.595 119.950 0.370 0.000 2.480 212 F HA 0.673 5.200 4.527 -0.000 0.000 0.329 212 F C 0.735 176.290 175.800 -0.408 0.000 1.091 212 F CA -0.693 57.409 58.000 0.169 0.000 0.972 212 F CB 1.646 40.667 39.000 0.035 0.000 1.150 212 F HN -0.219 nan 8.300 nan 0.000 0.467 213 G N 1.123 109.571 108.800 -0.587 0.000 2.815 213 G HA2 0.724 4.684 3.960 -0.000 0.000 0.305 213 G HA3 0.724 4.684 3.960 -0.000 0.000 0.305 213 G C -1.577 173.131 174.900 -0.319 0.000 1.277 213 G CA -0.826 43.588 45.100 -1.143 0.000 0.795 213 G HN 0.779 nan 8.290 nan 0.000 0.528 214 I N -2.835 117.612 120.570 -0.206 0.000 3.002 214 I HA 0.811 4.981 4.170 -0.000 0.000 0.310 214 I C -1.278 174.916 176.117 0.128 0.000 1.087 214 I CA -1.243 60.074 61.300 0.029 0.000 1.017 214 I CB 2.696 40.719 38.000 0.039 0.000 1.226 214 I HN 0.358 nan 8.210 nan 0.000 0.443 215 N N 3.526 122.330 118.700 0.174 0.000 2.790 215 N HA 0.475 5.215 4.740 -0.000 0.000 0.256 215 N C -2.831 172.795 175.510 0.193 0.000 1.409 215 N CA -1.930 51.253 53.050 0.221 0.000 0.799 215 N CB 1.121 39.755 38.487 0.246 0.000 1.170 215 N HN 0.402 nan 8.380 nan 0.000 0.507 216 P HA 0.133 nan 4.420 nan 0.000 0.275 216 P C -0.735 176.691 177.300 0.210 0.000 1.228 216 P CA 0.039 63.277 63.100 0.230 0.000 0.786 216 P CB 1.176 33.021 31.700 0.242 0.000 0.927 217 E N 0.897 121.129 120.200 0.052 0.000 2.183 217 E HA 0.235 4.585 4.350 -0.000 0.000 0.271 217 E C 0.581 176.856 176.600 -0.542 0.000 0.919 217 E CA -0.549 55.676 56.400 -0.292 0.000 0.781 217 E CB 0.969 30.190 29.700 -0.799 0.000 1.140 217 E HN 0.263 nan 8.360 nan 0.000 0.402 218 T N 2.800 116.773 114.554 -0.968 0.000 2.624 218 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 218 T C 1.557 175.854 174.700 -0.671 0.000 1.041 218 T CA 1.654 62.866 62.100 -1.479 0.000 1.159 218 T CB -0.403 67.975 68.868 -0.815 0.000 0.863 218 T HN 0.730 nan 8.240 nan 0.000 0.434 219 G N 0.338 108.900 108.800 -0.397 0.000 2.422 219 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 219 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 219 G C 1.186 176.075 174.900 -0.017 0.000 1.140 219 G CA 0.673 45.659 45.100 -0.190 0.000 0.775 219 G HN 0.656 nan 8.290 nan 0.000 0.545 220 H N 0.209 119.200 119.070 -0.131 0.000 2.319 220 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 220 H C 2.523 177.853 175.328 0.002 0.000 1.092 220 H CA 1.007 57.027 56.048 -0.047 0.000 1.302 220 H CB 0.275 30.032 29.762 -0.007 0.000 1.373 220 H HN 0.239 nan 8.280 nan 0.000 0.497 221 E N 1.040 121.341 120.200 0.168 0.000 2.106 221 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 221 E C 2.123 178.787 176.600 0.106 0.000 0.984 221 E CA 0.785 57.292 56.400 0.177 0.000 0.806 221 E CB -0.154 29.741 29.700 0.325 0.000 0.750 221 E HN 0.644 nan 8.360 nan 0.000 0.458 222 Q N -0.144 119.683 119.800 0.046 0.000 2.230 222 Q HA 0.047 4.387 4.340 -0.000 0.000 0.202 222 Q C 2.105 178.109 176.000 0.007 0.000 0.963 222 Q CA 0.674 56.483 55.803 0.011 0.000 0.866 222 Q CB -0.142 28.567 28.738 -0.048 0.000 0.931 222 Q HN 0.270 nan 8.270 nan 0.000 0.452 223 M N -0.356 119.251 119.600 0.012 0.000 2.358 223 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 223 M C 1.300 177.609 176.300 0.016 0.000 1.064 223 M CA 1.038 56.341 55.300 0.004 0.000 1.093 223 M CB 0.296 32.898 32.600 0.003 0.000 1.401 223 M HN -0.063 nan 8.290 nan 0.000 0.440 224 S N -0.420 115.299 115.700 0.031 0.000 2.554 224 S HA 0.119 4.589 4.470 -0.000 0.000 0.226 224 S C 0.401 175.024 174.600 0.038 0.000 0.980 224 S CA -0.177 58.043 58.200 0.034 0.000 0.939 224 S CB 0.057 63.284 63.200 0.045 0.000 0.832 224 S HN 0.539 nan 8.310 nan 0.000 0.486 225 N N 1.203 119.925 118.700 0.036 0.000 2.776 225 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 225 N C -0.559 174.978 175.510 0.045 0.000 1.111 225 N CA 0.387 53.458 53.050 0.034 0.000 0.711 225 N CB -1.936 36.568 38.487 0.027 0.000 1.065 225 N HN 0.417 nan 8.380 nan 0.000 0.556 226 L N -0.310 120.951 121.223 0.063 0.000 2.439 226 L HA 0.328 4.668 4.340 -0.000 0.000 0.259 226 L C 1.170 178.093 176.870 0.088 0.000 1.129 226 L CA -0.764 54.119 54.840 0.073 0.000 0.803 226 L CB 0.453 42.566 42.059 0.091 0.000 1.161 226 L HN 0.162 nan 8.230 nan 0.000 0.462 227 N N 0.743 119.486 118.700 0.072 0.000 2.415 227 N HA -0.008 4.732 4.740 -0.000 0.000 0.246 227 N C 0.461 176.039 175.510 0.114 0.000 1.078 227 N CA 0.039 53.133 53.050 0.074 0.000 0.942 227 N CB 0.505 39.005 38.487 0.021 0.000 1.140 227 N HN 0.506 nan 8.380 nan 0.000 0.501 228 F N 3.778 123.731 119.950 0.005 0.000 2.046 228 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 228 F C 2.040 177.842 175.800 0.004 0.000 1.123 228 F CA 1.682 59.689 58.000 0.012 0.000 1.199 228 F CB -0.657 38.355 39.000 0.021 0.000 0.972 228 F HN 0.424 nan 8.300 nan 0.000 0.474 229 T N 0.506 115.040 114.554 -0.032 0.000 2.653 229 T HA -0.319 4.031 4.350 -0.000 0.000 0.268 229 T C 1.865 176.460 174.700 -0.177 0.000 1.035 229 T CA 2.082 64.095 62.100 -0.145 0.000 1.154 229 T CB -0.517 68.325 68.868 -0.044 0.000 0.862 229 T HN 0.445 nan 8.240 nan 0.000 0.441 230 Q N 0.144 119.877 119.800 -0.112 0.000 2.124 230 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 230 Q C 2.794 178.725 176.000 -0.114 0.000 0.977 230 Q CA 1.310 57.052 55.803 -0.103 0.000 0.850 230 Q CB -0.449 28.244 28.738 -0.076 0.000 0.901 230 Q HN 0.636 nan 8.270 nan 0.000 0.429 231 G N 1.086 109.806 108.800 -0.134 0.000 2.402 231 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 231 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 231 G C 1.389 176.185 174.900 -0.173 0.000 1.162 231 G CA 0.372 45.402 45.100 -0.117 0.000 0.777 231 G HN 0.152 nan 8.290 nan 0.000 0.539 232 I N 1.903 122.264 120.570 -0.349 0.000 2.315 232 I HA -0.043 4.127 4.170 -0.000 0.000 0.248 232 I C 3.200 179.225 176.117 -0.154 0.000 1.117 232 I CA 0.926 62.029 61.300 -0.328 0.000 1.404 232 I CB -1.233 36.448 38.000 -0.531 0.000 1.071 232 I HN 0.247 nan 8.210 nan 0.000 0.419 233 A N 0.225 122.967 122.820 -0.131 0.000 1.902 233 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 233 A C 2.361 179.951 177.584 0.009 0.000 1.181 233 A CA 1.918 53.921 52.037 -0.058 0.000 0.623 233 A CB -0.706 18.248 19.000 -0.077 0.000 0.818 233 A HN 0.529 nan 8.150 nan 0.000 0.443 234 Q N -0.614 119.189 119.800 0.005 0.000 2.079 234 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 234 Q C 2.185 178.340 176.000 0.258 0.000 0.974 234 Q CA 1.528 57.392 55.803 0.102 0.000 0.840 234 Q CB -0.371 28.420 28.738 0.088 0.000 0.898 234 Q HN 0.583 nan 8.270 nan 0.000 0.430 235 A N 0.849 123.769 122.820 0.166 0.000 1.883 235 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 235 A C 2.050 179.735 177.584 0.169 0.000 1.186 235 A CA 1.419 53.556 52.037 0.167 0.000 0.624 235 A CB -0.810 18.213 19.000 0.040 0.000 0.822 235 A HN 0.474 nan 8.150 nan 0.000 0.444 236 L N -2.749 118.545 121.223 0.118 0.000 2.141 236 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 236 L C 2.465 179.423 176.870 0.148 0.000 1.094 236 L CA 1.338 56.250 54.840 0.121 0.000 0.763 236 L CB -0.430 41.680 42.059 0.085 0.000 0.908 236 L HN 0.757 nan 8.230 nan 0.000 0.437 237 W N 0.703 121.979 121.300 -0.040 0.000 2.358 237 W HA -0.219 4.441 4.660 -0.000 0.000 0.303 237 W C 2.376 178.812 176.519 -0.137 0.000 1.208 237 W CA 1.793 59.070 57.345 -0.113 0.000 1.274 237 W CB -0.268 29.076 29.460 -0.194 0.000 1.138 237 W HN 0.187 nan 8.180 nan 0.000 0.515 238 H N -0.245 118.853 119.070 0.046 0.000 2.547 238 H HA 0.075 4.631 4.556 -0.000 0.000 0.272 238 H C 0.824 176.111 175.328 -0.069 0.000 0.989 238 H CA 1.394 57.382 56.048 -0.100 0.000 1.214 238 H CB -0.043 29.736 29.762 0.028 0.000 1.389 238 H HN -0.091 nan 8.280 nan 0.000 0.577 239 K N -0.071 120.388 120.400 0.099 0.000 3.167 239 K HA -0.165 4.155 4.320 -0.000 0.000 0.272 239 K C -0.143 176.585 176.600 0.212 0.000 1.137 239 K CA 0.273 56.641 56.287 0.135 0.000 0.800 239 K CB -0.576 31.977 32.500 0.088 0.000 1.253 239 K HN 0.141 nan 8.250 nan 0.000 0.497 240 K N 0.369 120.855 120.400 0.144 0.000 2.414 240 K HA 0.155 4.475 4.320 -0.000 0.000 0.204 240 K C 0.007 176.610 176.600 0.004 0.000 1.026 240 K CA -0.277 55.982 56.287 -0.047 0.000 1.108 240 K CB 0.395 32.826 32.500 -0.116 0.000 0.855 240 K HN 0.133 nan 8.250 nan 0.000 0.517 241 L N 1.986 123.341 121.223 0.219 0.000 2.375 241 L HA 0.198 4.538 4.340 -0.000 0.000 0.276 241 L C 0.324 177.501 176.870 0.512 0.000 1.162 241 L CA 0.074 55.046 54.840 0.220 0.000 0.991 241 L CB -0.320 41.778 42.059 0.066 0.000 1.315 241 L HN -0.069 nan 8.230 nan 0.000 0.431 242 F N 2.258 122.312 119.950 0.173 0.000 2.512 242 F HA 0.158 4.685 4.527 -0.000 0.000 0.296 242 F C 1.226 177.211 175.800 0.308 0.000 1.110 242 F CA 0.171 58.292 58.000 0.202 0.000 1.446 242 F CB -0.475 38.611 39.000 0.143 0.000 1.092 242 F HN 0.530 nan 8.300 nan 0.000 0.554 243 H N -1.818 117.448 119.070 0.327 0.000 2.987 243 H HA 0.417 4.973 4.556 -0.000 0.000 0.316 243 H C -1.564 173.815 175.328 0.085 0.000 1.380 243 H CA -0.750 55.438 56.048 0.232 0.000 1.160 243 H CB 1.763 31.621 29.762 0.160 0.000 1.865 243 H HN -0.061 nan 8.280 nan 0.000 0.521 244 I N 2.058 122.500 120.570 -0.214 0.000 2.722 244 I HA 0.203 4.373 4.170 -0.000 0.000 0.295 244 I C -1.387 174.673 176.117 -0.094 0.000 1.161 244 I CA -0.642 60.584 61.300 -0.124 0.000 1.032 244 I CB 2.078 39.898 38.000 -0.300 0.000 1.244 244 I HN 0.445 nan 8.210 nan 0.000 0.421 245 D N 7.637 128.049 120.400 0.020 0.000 2.381 245 D HA 0.480 5.120 4.640 -0.000 0.000 0.235 245 D C -0.799 175.422 176.300 -0.131 0.000 1.068 245 D CA 0.040 54.041 54.000 0.001 0.000 0.832 245 D CB 1.969 42.789 40.800 0.033 0.000 1.101 245 D HN 0.315 nan 8.370 nan 0.000 0.515 246 L N 3.523 124.621 121.223 -0.208 0.000 2.295 246 L HA 0.503 4.843 4.340 -0.000 0.000 0.285 246 L C 0.347 177.252 176.870 0.058 0.000 1.035 246 L CA -0.649 54.089 54.840 -0.169 0.000 0.806 246 L CB 0.957 42.714 42.059 -0.503 0.000 1.214 246 L HN 0.430 nan 8.230 nan 0.000 0.426 247 N N 1.746 120.531 118.700 0.142 0.000 3.387 247 N HA 0.507 5.247 4.740 -0.000 0.000 0.294 247 N C -1.081 174.447 175.510 0.030 0.000 1.519 247 N CA -0.518 52.598 53.050 0.111 0.000 0.875 247 N CB 1.267 39.772 38.487 0.030 0.000 1.657 247 N HN 0.480 nan 8.380 nan 0.000 0.527 248 G N -1.463 107.293 108.800 -0.073 0.000 2.519 248 G HA2 0.598 4.558 3.960 -0.000 0.000 0.307 248 G HA3 0.598 4.558 3.960 -0.000 0.000 0.307 248 G C -1.654 173.107 174.900 -0.231 0.000 1.266 248 G CA -0.280 44.715 45.100 -0.176 0.000 0.970 248 G HN 0.714 nan 8.290 nan 0.000 0.481 249 Q N -0.652 118.957 119.800 -0.319 0.000 2.472 249 Q HA 0.366 4.705 4.340 -0.000 0.000 0.281 249 Q C -1.632 174.123 176.000 -0.408 0.000 0.997 249 Q CA -0.722 54.891 55.803 -0.316 0.000 0.828 249 Q CB 1.382 29.995 28.738 -0.209 0.000 1.443 249 Q HN 0.600 nan 8.270 nan 0.000 0.390 250 H N 2.600 121.600 119.070 -0.117 0.000 2.410 250 H HA 0.473 5.029 4.556 -0.000 0.000 0.232 250 H C 0.628 175.909 175.328 -0.078 0.000 1.535 250 H CA 0.535 56.531 56.048 -0.086 0.000 1.310 250 H CB 0.377 30.095 29.762 -0.074 0.000 1.518 250 H HN 0.925 nan 8.280 nan 0.000 0.545 251 G N 3.240 112.047 108.800 0.010 0.000 2.598 251 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.269 251 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.269 251 G C -2.261 172.633 174.900 -0.009 0.000 1.289 251 G CA -0.978 44.126 45.100 0.006 0.000 0.926 251 G HN 0.352 nan 8.290 nan 0.000 0.567 252 P HA 0.294 nan 4.420 nan 0.000 0.266 252 P C -0.027 177.285 177.300 0.020 0.000 1.419 252 P CA 0.870 63.977 63.100 0.011 0.000 1.112 252 P CB -0.196 31.516 31.700 0.021 0.000 1.438 253 K N 1.868 122.270 120.400 0.003 0.000 2.544 253 K HA 0.484 4.804 4.320 -0.000 0.000 0.282 253 K C -0.446 176.177 176.600 0.038 0.000 1.020 253 K CA -1.112 55.207 56.287 0.055 0.000 0.830 253 K CB 0.269 32.806 32.500 0.062 0.000 1.521 253 K HN 0.036 nan 8.250 nan 0.000 0.376 254 F N 0.790 120.763 119.950 0.039 0.000 2.589 254 F HA 0.171 4.698 4.527 -0.000 0.000 0.352 254 F C 0.375 176.189 175.800 0.024 0.000 1.168 254 F CA -0.546 57.477 58.000 0.037 0.000 1.353 254 F CB -0.019 39.016 39.000 0.059 0.000 1.116 254 F HN 0.542 nan 8.300 nan 0.000 0.608 255 D N 2.657 123.028 120.400 -0.048 0.000 2.383 255 D HA -0.045 4.595 4.640 -0.000 0.000 0.275 255 D C 0.634 176.798 176.300 -0.226 0.000 1.344 255 D CA 0.551 54.487 54.000 -0.107 0.000 0.984 255 D CB 0.622 41.425 40.800 0.004 0.000 1.104 255 D HN 0.747 nan 8.370 nan 0.000 0.524 256 Q N 1.931 121.506 119.800 -0.376 0.000 2.163 256 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 256 Q C -0.089 175.813 176.000 -0.163 0.000 0.954 256 Q CA 0.466 56.070 55.803 -0.332 0.000 0.851 256 Q CB 0.322 28.844 28.738 -0.361 0.000 0.928 256 Q HN 0.546 nan 8.270 nan 0.000 0.459 257 D N 0.410 120.718 120.400 -0.153 0.000 2.716 257 D HA -0.156 4.484 4.640 -0.000 0.000 0.239 257 D C -0.684 175.599 176.300 -0.030 0.000 1.125 257 D CA 0.664 54.595 54.000 -0.115 0.000 0.681 257 D CB -1.575 39.097 40.800 -0.213 0.000 1.070 257 D HN 0.234 nan 8.370 nan 0.000 0.432 258 L N -0.893 120.315 121.223 -0.024 0.000 2.479 258 L HA 0.353 4.693 4.340 -0.000 0.000 0.249 258 L C 1.443 178.322 176.870 0.015 0.000 1.178 258 L CA -1.001 53.856 54.840 0.029 0.000 0.811 258 L CB 0.350 42.408 42.059 -0.002 0.000 1.187 258 L HN -0.203 nan 8.230 nan 0.000 0.480 259 V N 0.615 120.445 119.914 -0.139 0.000 2.901 259 V HA -0.158 3.962 4.120 -0.000 0.000 0.307 259 V C 0.201 176.115 176.094 -0.301 0.000 1.084 259 V CA 0.039 62.069 62.300 -0.451 0.000 1.184 259 V CB 0.265 31.527 31.823 -0.936 0.000 0.941 259 V HN 0.395 nan 8.190 nan 0.000 0.493 260 F N 3.660 123.405 119.950 -0.341 0.000 2.608 260 F HA 0.463 4.990 4.527 -0.000 0.000 0.380 260 F C 1.210 176.937 175.800 -0.120 0.000 1.083 260 F CA 0.771 58.691 58.000 -0.134 0.000 1.266 260 F CB 0.140 39.174 39.000 0.056 0.000 1.076 260 F HN 0.793 nan 8.300 nan 0.000 0.574 261 G N 4.365 112.700 108.800 -0.774 0.000 2.175 261 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 261 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 261 G C 0.905 175.727 174.900 -0.130 0.000 0.982 261 G CA 0.385 45.144 45.100 -0.568 0.000 0.641 261 G HN 0.856 nan 8.290 nan 0.000 0.527 262 H N 0.114 119.033 119.070 -0.252 0.000 2.548 262 H HA 0.294 4.850 4.556 -0.000 0.000 0.265 262 H C 2.256 177.464 175.328 -0.199 0.000 0.969 262 H CA 0.327 56.282 56.048 -0.155 0.000 1.155 262 H CB 0.583 30.291 29.762 -0.089 0.000 1.394 262 H HN 0.467 nan 8.280 nan 0.000 0.570 263 G N 0.224 108.892 108.800 -0.219 0.000 2.606 263 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.213 263 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.213 263 G C -0.110 174.630 174.900 -0.266 0.000 2.020 263 G CA -0.146 44.638 45.100 -0.527 0.000 0.814 263 G HN 0.129 nan 8.290 nan 0.000 0.685 264 D N 0.894 121.172 120.400 -0.204 0.000 2.441 264 D HA 0.200 4.840 4.640 -0.000 0.000 0.221 264 D C 1.340 177.576 176.300 -0.107 0.000 1.156 264 D CA -0.552 53.390 54.000 -0.096 0.000 0.896 264 D CB 1.238 42.001 40.800 -0.061 0.000 1.028 264 D HN -0.001 nan 8.370 nan 0.000 0.509 265 L N 4.738 125.907 121.223 -0.089 0.000 2.046 265 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 265 L C 1.958 178.799 176.870 -0.048 0.000 1.077 265 L CA 1.582 56.362 54.840 -0.101 0.000 0.747 265 L CB -0.315 41.689 42.059 -0.092 0.000 0.896 265 L HN 0.502 nan 8.230 nan 0.000 0.432 266 L N -0.489 120.723 121.223 -0.017 0.000 2.083 266 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 266 L C 2.391 179.306 176.870 0.075 0.000 1.083 266 L CA 1.637 56.502 54.840 0.041 0.000 0.752 266 L CB -0.719 41.352 42.059 0.019 0.000 0.899 266 L HN 0.481 nan 8.230 nan 0.000 0.433 267 N N 0.011 118.732 118.700 0.035 0.000 2.396 267 N HA -0.101 4.639 4.740 -0.000 0.000 0.180 267 N C 1.757 177.316 175.510 0.080 0.000 1.028 267 N CA 0.954 54.039 53.050 0.058 0.000 0.893 267 N CB 0.306 38.835 38.487 0.070 0.000 0.967 267 N HN 0.291 nan 8.380 nan 0.000 0.440 268 A N 0.353 123.176 122.820 0.005 0.000 1.968 268 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 268 A C 1.859 179.500 177.584 0.095 0.000 1.169 268 A CA 0.537 52.547 52.037 -0.046 0.000 0.638 268 A CB -0.714 17.968 19.000 -0.529 0.000 0.812 268 A HN 0.386 nan 8.150 nan 0.000 0.446 269 F N 2.160 122.063 119.950 -0.079 0.000 2.075 269 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 269 F C 2.768 178.534 175.800 -0.057 0.000 1.113 269 F CA 2.021 59.974 58.000 -0.079 0.000 1.218 269 F CB -0.717 38.214 39.000 -0.114 0.000 0.984 269 F HN 0.303 nan 8.300 nan 0.000 0.472 270 S N 0.426 115.988 115.700 -0.230 0.000 2.399 270 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 270 S C 2.039 176.544 174.600 -0.157 0.000 1.022 270 S CA 1.269 59.299 58.200 -0.283 0.000 0.983 270 S CB -1.191 61.925 63.200 -0.141 0.000 0.803 270 S HN 0.473 nan 8.310 nan 0.000 0.480 271 L N 1.694 122.900 121.223 -0.028 0.000 2.044 271 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 271 L C 2.463 179.331 176.870 -0.003 0.000 1.075 271 L CA 1.435 56.298 54.840 0.038 0.000 0.747 271 L CB -0.654 41.544 42.059 0.233 0.000 0.903 271 L HN 0.204 nan 8.230 nan 0.000 0.435 272 V N 0.245 120.142 119.914 -0.028 0.000 2.343 272 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 272 V C 2.364 178.384 176.094 -0.124 0.000 1.051 272 V CA 2.000 64.215 62.300 -0.141 0.000 1.036 272 V CB -0.882 30.786 31.823 -0.258 0.000 0.654 272 V HN 0.609 nan 8.190 nan 0.000 0.451 273 D N -0.013 120.262 120.400 -0.208 0.000 2.097 273 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 273 D C 1.993 178.241 176.300 -0.087 0.000 0.989 273 D CA 1.540 55.425 54.000 -0.190 0.000 0.827 273 D CB -0.168 40.415 40.800 -0.363 0.000 0.966 273 D HN 0.321 nan 8.370 nan 0.000 0.456 274 L N 0.004 121.179 121.223 -0.080 0.000 2.017 274 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 274 L C 2.237 179.107 176.870 0.001 0.000 1.073 274 L CA 1.432 56.248 54.840 -0.040 0.000 0.745 274 L CB -0.377 41.647 42.059 -0.059 0.000 0.894 274 L HN 0.153 nan 8.230 nan 0.000 0.432 275 L N -0.871 120.366 121.223 0.024 0.000 2.141 275 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 275 L C 2.428 179.361 176.870 0.105 0.000 1.094 275 L CA 0.831 55.730 54.840 0.097 0.000 0.763 275 L CB -0.581 41.574 42.059 0.160 0.000 0.908 275 L HN 0.318 nan 8.230 nan 0.000 0.437 276 E N -0.625 119.619 120.200 0.074 0.000 2.201 276 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 276 E C 0.491 177.114 176.600 0.037 0.000 0.957 276 E CA 0.330 56.770 56.400 0.067 0.000 0.858 276 E CB -0.011 29.734 29.700 0.075 0.000 0.816 276 E HN 0.350 nan 8.360 nan 0.000 0.475 277 N N 1.914 120.627 118.700 0.022 0.000 3.324 277 N HA 0.181 4.921 4.740 -0.000 0.000 0.302 277 N C 0.157 175.675 175.510 0.012 0.000 1.360 277 N CA 0.087 53.145 53.050 0.013 0.000 1.190 277 N CB 0.689 39.181 38.487 0.009 0.000 1.462 277 N HN 0.003 nan 8.380 nan 0.000 0.532 278 G N 0.954 109.765 108.800 0.018 0.000 2.557 278 G HA2 0.342 4.302 3.960 -0.000 0.000 0.292 278 G HA3 0.342 4.302 3.960 -0.000 0.000 0.292 278 G C -2.445 172.462 174.900 0.012 0.000 1.237 278 G CA -0.990 44.122 45.100 0.020 0.000 0.978 278 G HN 0.097 nan 8.290 nan 0.000 0.498 279 P HA 0.308 nan 4.420 nan 0.000 0.271 279 P C -0.058 177.244 177.300 0.004 0.000 1.216 279 P CA 1.312 64.418 63.100 0.009 0.000 0.776 279 P CB 0.610 32.319 31.700 0.014 0.000 0.881 280 D N 0.459 120.860 120.400 0.001 0.000 2.767 280 D HA -0.087 4.553 4.640 -0.000 0.000 0.239 280 D C 1.101 177.400 176.300 -0.003 0.000 1.103 280 D CA 1.490 55.489 54.000 -0.002 0.000 0.710 280 D CB -2.329 38.469 40.800 -0.003 0.000 1.084 280 D HN 0.830 nan 8.370 nan 0.000 0.435 281 G N -1.215 107.584 108.800 -0.002 0.000 2.826 281 G HA2 0.062 4.022 3.960 -0.000 0.000 0.235 281 G HA3 0.062 4.022 3.960 -0.000 0.000 0.235 281 G C 1.361 176.262 174.900 0.002 0.000 1.159 281 G CA 2.112 47.211 45.100 -0.001 0.000 0.756 281 G HN 2.531 nan 8.290 nan 0.000 0.525 282 A N 2.396 125.215 122.820 -0.002 0.000 2.406 282 A HA 0.589 4.909 4.320 -0.000 0.000 0.243 282 A C -1.306 176.280 177.584 0.004 0.000 1.082 282 A CA -0.066 51.968 52.037 -0.005 0.000 0.786 282 A CB 0.093 19.085 19.000 -0.013 0.000 1.029 282 A HN 0.395 nan 8.150 nan 0.000 0.495 283 P HA 0.133 nan 4.420 nan 0.000 0.266 283 P C 0.352 177.669 177.300 0.029 0.000 1.195 283 P CA 0.662 63.775 63.100 0.021 0.000 0.768 283 P CB 0.847 32.550 31.700 0.004 0.000 0.838 284 A N 2.621 125.479 122.820 0.063 0.000 2.169 284 A HA -0.023 4.297 4.320 -0.000 0.000 0.212 284 A C 0.428 178.095 177.584 0.139 0.000 1.153 284 A CA 0.958 53.042 52.037 0.078 0.000 0.756 284 A CB -0.691 18.354 19.000 0.074 0.000 0.813 284 A HN 0.622 nan 8.150 nan 0.000 0.471 285 Y N 0.474 120.767 120.300 -0.012 0.000 2.406 285 Y HA 0.441 4.991 4.550 -0.000 0.000 0.340 285 Y C -0.354 175.517 175.900 -0.048 0.000 0.975 285 Y CA -1.440 56.648 58.100 -0.020 0.000 1.056 285 Y CB 1.504 39.956 38.460 -0.014 0.000 1.210 285 Y HN 0.254 nan 8.280 nan 0.000 0.448 286 D N 2.551 122.559 120.400 -0.653 0.000 2.469 286 D HA 0.213 4.853 4.640 -0.000 0.000 0.215 286 D C 0.599 176.416 176.300 -0.804 0.000 1.154 286 D CA 0.067 53.711 54.000 -0.593 0.000 0.832 286 D CB 0.471 41.090 40.800 -0.302 0.000 1.008 286 D HN 0.717 nan 8.370 nan 0.000 0.506 287 G N 1.266 109.192 108.800 -1.456 0.000 2.525 287 G HA2 0.450 4.410 3.960 -0.000 0.000 0.287 287 G HA3 0.450 4.410 3.960 -0.000 0.000 0.287 287 G C -2.654 171.943 174.900 -0.506 0.000 1.350 287 G CA -1.129 43.524 45.100 -0.744 0.000 1.039 287 G HN -0.039 nan 8.290 nan 0.000 0.513 288 P HA 0.277 nan 4.420 nan 0.000 0.268 288 P C -0.630 176.583 177.300 -0.144 0.000 1.205 288 P CA -0.276 62.761 63.100 -0.105 0.000 0.771 288 P CB 0.606 32.351 31.700 0.075 0.000 0.858 289 R N 1.745 122.078 120.500 -0.278 0.000 2.369 289 R HA 0.223 4.563 4.340 -0.000 0.000 0.310 289 R C 0.095 176.016 176.300 -0.631 0.000 1.141 289 R CA -0.159 55.676 56.100 -0.441 0.000 1.116 289 R CB -0.773 29.168 30.300 -0.599 0.000 1.135 289 R HN 0.519 nan 8.270 nan 0.000 0.529 290 H N 3.524 122.191 119.070 -0.671 0.000 2.517 290 H HA 0.195 4.751 4.556 -0.000 0.000 0.317 290 H C -0.777 174.115 175.328 -0.726 0.000 1.080 290 H CA -0.626 55.063 56.048 -0.599 0.000 1.301 290 H CB 0.590 30.198 29.762 -0.256 0.000 1.425 290 H HN 0.258 nan 8.280 nan 0.000 0.471 291 F N 3.892 123.364 119.950 -0.798 0.000 2.375 291 F HA 0.078 4.605 4.527 -0.000 0.000 0.362 291 F C 0.630 176.124 175.800 -0.510 0.000 1.129 291 F CA -0.715 56.901 58.000 -0.640 0.000 1.154 291 F CB 0.576 39.087 39.000 -0.814 0.000 1.205 291 F HN 0.505 nan 8.300 nan 0.000 0.513 292 D N 4.782 125.109 120.400 -0.122 0.000 2.493 292 D HA 0.174 4.814 4.640 -0.000 0.000 0.235 292 D C -0.952 175.413 176.300 0.109 0.000 1.117 292 D CA -0.156 53.846 54.000 0.004 0.000 0.930 292 D CB -0.054 40.834 40.800 0.147 0.000 1.010 292 D HN 0.370 nan 8.370 nan 0.000 0.514 293 Y N -0.091 120.160 120.300 -0.082 0.000 2.705 293 Y HA 0.712 5.262 4.550 -0.000 0.000 0.332 293 Y C -1.463 174.368 175.900 -0.115 0.000 1.157 293 Y CA -1.380 56.664 58.100 -0.093 0.000 1.091 293 Y CB 1.188 39.606 38.460 -0.070 0.000 1.301 293 Y HN -0.103 nan 8.280 nan 0.000 0.488 294 K N 1.688 121.629 120.400 -0.764 0.000 2.535 294 K HA 0.444 4.764 4.320 -0.000 0.000 0.250 294 K C -3.109 173.283 176.600 -0.346 0.000 0.948 294 K CA -1.976 53.869 56.287 -0.736 0.000 0.796 294 K CB 2.440 34.424 32.500 -0.860 0.000 1.216 294 K HN 0.388 nan 8.250 nan 0.000 0.432 295 P HA 0.050 nan 4.420 nan 0.000 0.271 295 P C -0.820 176.593 177.300 0.188 0.000 1.226 295 P CA -0.028 63.104 63.100 0.054 0.000 0.765 295 P CB 0.780 32.454 31.700 -0.044 0.000 0.835 296 S N 2.881 118.687 115.700 0.178 0.000 2.554 296 S HA -0.070 4.399 4.470 -0.000 0.000 0.290 296 S C 1.585 176.307 174.600 0.203 0.000 1.309 296 S CA -0.186 58.146 58.200 0.221 0.000 1.047 296 S CB 0.239 63.532 63.200 0.157 0.000 0.828 296 S HN 0.490 nan 8.310 nan 0.000 0.509 297 R N 1.268 121.908 120.500 0.234 0.000 2.200 297 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 297 R C 1.988 178.289 176.300 0.001 0.000 1.127 297 R CA 1.705 57.841 56.100 0.059 0.000 0.989 297 R CB -0.627 29.720 30.300 0.078 0.000 0.869 297 R HN 0.874 nan 8.270 nan 0.000 0.459 298 T N -1.733 112.841 114.554 0.034 0.000 3.160 298 T HA 0.054 4.404 4.350 -0.000 0.000 0.257 298 T C 0.140 174.836 174.700 -0.007 0.000 1.147 298 T CA 0.109 62.216 62.100 0.012 0.000 1.064 298 T CB 0.034 68.921 68.868 0.033 0.000 0.949 298 T HN 0.044 nan 8.240 nan 0.000 0.526 299 E N 2.777 122.964 120.200 -0.023 0.000 2.222 299 E HA 0.455 4.805 4.350 -0.000 0.000 0.272 299 E C -0.449 176.082 176.600 -0.115 0.000 0.982 299 E CA -0.716 55.655 56.400 -0.050 0.000 0.842 299 E CB 1.288 30.963 29.700 -0.041 0.000 1.144 299 E HN 0.581 nan 8.360 nan 0.000 0.397 300 D N -0.655 119.686 120.400 -0.098 0.000 2.549 300 D HA 0.060 4.700 4.640 -0.000 0.000 0.270 300 D C 0.743 176.938 176.300 -0.176 0.000 1.181 300 D CA -0.546 53.381 54.000 -0.122 0.000 1.070 300 D CB -0.047 40.747 40.800 -0.010 0.000 1.154 300 D HN 0.263 nan 8.370 nan 0.000 0.602 301 Y N -0.153 120.149 120.300 0.004 0.000 2.315 301 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 301 Y C 1.698 177.637 175.900 0.065 0.000 1.154 301 Y CA 1.661 59.769 58.100 0.012 0.000 1.229 301 Y CB -0.264 38.276 38.460 0.134 0.000 0.980 301 Y HN 0.347 nan 8.280 nan 0.000 0.540 302 D N -1.252 119.267 120.400 0.198 0.000 2.123 302 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 302 D C 2.437 178.800 176.300 0.105 0.000 0.976 302 D CA 1.431 55.548 54.000 0.196 0.000 0.831 302 D CB -0.807 40.079 40.800 0.145 0.000 0.974 302 D HN 0.384 nan 8.370 nan 0.000 0.469 303 G N 0.710 109.524 108.800 0.024 0.000 2.422 303 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 303 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 303 G C 1.851 176.711 174.900 -0.067 0.000 1.140 303 G CA 0.620 45.717 45.100 -0.004 0.000 0.775 303 G HN 0.203 nan 8.290 nan 0.000 0.545 304 V N -0.030 119.761 119.914 -0.204 0.000 2.233 304 V HA -0.211 3.908 4.120 -0.000 0.000 0.247 304 V C 2.470 178.262 176.094 -0.503 0.000 1.050 304 V CA 2.042 64.080 62.300 -0.437 0.000 1.010 304 V CB -0.753 30.656 31.823 -0.689 0.000 0.637 304 V HN 0.641 nan 8.190 nan 0.000 0.444 305 W N -0.104 121.247 121.300 0.086 0.000 2.402 305 W HA -0.110 4.550 4.660 -0.000 0.000 0.286 305 W C 2.487 179.014 176.519 0.013 0.000 1.221 305 W CA 0.939 58.306 57.345 0.036 0.000 1.257 305 W CB -0.293 29.190 29.460 0.039 0.000 1.120 305 W HN 0.211 nan 8.180 nan 0.000 0.551 306 E N 1.045 121.335 120.200 0.149 0.000 2.051 306 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 306 E C 2.334 178.956 176.600 0.038 0.000 0.991 306 E CA 2.361 58.816 56.400 0.092 0.000 0.799 306 E CB -0.557 29.188 29.700 0.075 0.000 0.748 306 E HN 0.110 nan 8.360 nan 0.000 0.449 307 S N -0.099 115.612 115.700 0.020 0.000 2.382 307 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 307 S C 2.212 176.746 174.600 -0.111 0.000 1.027 307 S CA 1.282 59.478 58.200 -0.006 0.000 0.991 307 S CB -0.542 62.734 63.200 0.127 0.000 0.823 307 S HN 0.355 nan 8.310 nan 0.000 0.469 308 A N 2.291 125.091 122.820 -0.033 0.000 1.877 308 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 308 A C 2.261 179.796 177.584 -0.082 0.000 1.186 308 A CA 1.684 53.673 52.037 -0.081 0.000 0.620 308 A CB -0.686 18.220 19.000 -0.156 0.000 0.822 308 A HN 0.622 nan 8.150 nan 0.000 0.443 309 K N -0.100 120.281 120.400 -0.032 0.000 2.147 309 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 309 K C 2.195 178.725 176.600 -0.117 0.000 1.049 309 K CA 1.071 57.336 56.287 -0.037 0.000 0.936 309 K CB -0.329 32.183 32.500 0.021 0.000 0.722 309 K HN 0.445 nan 8.250 nan 0.000 0.446 310 A N 1.873 124.607 122.820 -0.143 0.000 1.933 310 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 310 A C 1.835 179.230 177.584 -0.315 0.000 1.175 310 A CA 1.555 53.489 52.037 -0.171 0.000 0.628 310 A CB -0.481 18.436 19.000 -0.140 0.000 0.814 310 A HN 0.251 nan 8.150 nan 0.000 0.444 311 N N 0.091 118.462 118.700 -0.549 0.000 2.043 311 N HA -0.143 4.597 4.740 -0.000 0.000 0.193 311 N C 1.772 176.815 175.510 -0.779 0.000 1.037 311 N CA 1.838 54.338 53.050 -0.916 0.000 0.851 311 N CB -0.379 37.064 38.487 -1.740 0.000 1.027 311 N HN 0.565 nan 8.380 nan 0.000 0.422 312 I N 0.930 121.088 120.570 -0.685 0.000 2.179 312 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 312 I C 2.691 178.664 176.117 -0.240 0.000 1.088 312 I CA 0.924 61.849 61.300 -0.625 0.000 1.357 312 I CB -0.202 37.514 38.000 -0.473 0.000 1.051 312 I HN 0.065 nan 8.210 nan 0.000 0.409 313 R N 0.421 120.842 120.500 -0.131 0.000 2.083 313 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 313 R C 2.406 178.734 176.300 0.046 0.000 1.137 313 R CA 1.646 57.739 56.100 -0.012 0.000 0.951 313 R CB -0.054 30.240 30.300 -0.009 0.000 0.851 313 R HN 0.172 nan 8.270 nan 0.000 0.434 314 M N -0.878 118.745 119.600 0.039 0.000 2.065 314 M HA -0.212 4.268 4.480 -0.000 0.000 0.259 314 M C 2.099 178.543 176.300 0.239 0.000 1.069 314 M CA 1.614 56.974 55.300 0.102 0.000 1.110 314 M CB -1.195 31.441 32.600 0.059 0.000 1.328 314 M HN 0.197 nan 8.290 nan 0.000 0.405 315 Y N 1.222 121.665 120.300 0.239 0.000 2.128 315 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 315 Y C 2.269 178.339 175.900 0.284 0.000 1.154 315 Y CA 1.825 60.141 58.100 0.360 0.000 1.149 315 Y CB -0.435 38.234 38.460 0.349 0.000 0.976 315 Y HN 0.114 nan 8.280 nan 0.000 0.505 316 L N -0.824 120.673 121.223 0.457 0.000 2.093 316 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 316 L C 2.376 179.374 176.870 0.214 0.000 1.085 316 L CA 0.979 56.032 54.840 0.355 0.000 0.755 316 L CB -0.656 41.583 42.059 0.301 0.000 0.904 316 L HN 0.267 nan 8.230 nan 0.000 0.435 317 L N -0.497 120.823 121.223 0.161 0.000 2.083 317 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 317 L C 2.515 179.458 176.870 0.122 0.000 1.083 317 L CA 1.135 56.044 54.840 0.115 0.000 0.752 317 L CB -0.384 41.721 42.059 0.076 0.000 0.899 317 L HN 0.285 nan 8.230 nan 0.000 0.433 318 L N -0.235 121.066 121.223 0.131 0.000 2.056 318 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 318 L C 2.691 179.663 176.870 0.169 0.000 1.078 318 L CA 1.273 56.215 54.840 0.170 0.000 0.749 318 L CB -0.468 41.673 42.059 0.137 0.000 0.901 318 L HN 0.253 nan 8.230 nan 0.000 0.433 319 K N 0.553 121.009 120.400 0.093 0.000 2.032 319 K HA -0.279 4.041 4.320 -0.000 0.000 0.209 319 K C 2.083 178.767 176.600 0.141 0.000 1.048 319 K CA 1.935 58.280 56.287 0.096 0.000 0.927 319 K CB -0.073 32.529 32.500 0.169 0.000 0.712 319 K HN 0.269 nan 8.250 nan 0.000 0.441 320 E N 0.277 120.570 120.200 0.155 0.000 2.085 320 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 320 E C 1.949 178.655 176.600 0.178 0.000 0.994 320 E CA 1.328 57.817 56.400 0.147 0.000 0.801 320 E CB 0.098 29.876 29.700 0.130 0.000 0.743 320 E HN 0.267 nan 8.360 nan 0.000 0.453 321 R N -0.092 120.542 120.500 0.224 0.000 2.153 321 R HA 0.065 4.405 4.340 -0.000 0.000 0.218 321 R C 2.297 178.869 176.300 0.454 0.000 1.072 321 R CA 0.945 57.229 56.100 0.306 0.000 0.990 321 R CB -0.143 30.284 30.300 0.211 0.000 0.889 321 R HN 0.181 nan 8.270 nan 0.000 0.452 322 A N 1.343 124.405 122.820 0.402 0.000 1.898 322 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 322 A C 1.767 179.472 177.584 0.201 0.000 1.181 322 A CA 1.343 53.502 52.037 0.204 0.000 0.620 322 A CB -0.176 18.809 19.000 -0.024 0.000 0.819 322 A HN 0.173 nan 8.150 nan 0.000 0.442 323 K N -0.268 120.223 120.400 0.151 0.000 2.025 323 K HA 0.033 4.353 4.320 -0.000 0.000 0.207 323 K C 2.328 178.979 176.600 0.086 0.000 1.049 323 K CA 1.024 57.369 56.287 0.097 0.000 0.933 323 K CB -0.329 32.221 32.500 0.083 0.000 0.714 323 K HN 0.402 nan 8.250 nan 0.000 0.438 324 A N 1.310 124.210 122.820 0.133 0.000 1.908 324 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 324 A C 2.014 179.549 177.584 -0.082 0.000 1.181 324 A CA 1.405 53.513 52.037 0.119 0.000 0.627 324 A CB -0.751 18.407 19.000 0.264 0.000 0.818 324 A HN 0.396 nan 8.150 nan 0.000 0.445 325 F N 0.746 120.492 119.950 -0.341 0.000 2.069 325 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 325 F C 2.302 177.920 175.800 -0.304 0.000 1.113 325 F CA 2.032 59.648 58.000 -0.641 0.000 1.214 325 F CB -0.241 38.661 39.000 -0.163 0.000 0.978 325 F HN 0.055 nan 8.300 nan 0.000 0.474 326 R N 0.721 120.992 120.500 -0.381 0.000 2.115 326 R HA 0.011 4.351 4.340 -0.000 0.000 0.230 326 R C 2.249 178.394 176.300 -0.257 0.000 1.111 326 R CA 1.117 56.973 56.100 -0.407 0.000 0.976 326 R CB -1.609 28.591 30.300 -0.167 0.000 0.870 326 R HN 0.454 nan 8.270 nan 0.000 0.445 327 A N 0.964 123.690 122.820 -0.156 0.000 2.167 327 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 327 A C 0.493 178.034 177.584 -0.071 0.000 1.151 327 A CA 0.025 52.013 52.037 -0.081 0.000 0.735 327 A CB -0.153 18.834 19.000 -0.021 0.000 0.802 327 A HN 0.084 nan 8.150 nan 0.000 0.467 328 D N 0.051 120.388 120.400 -0.105 0.000 2.358 328 D HA 0.201 4.841 4.640 -0.000 0.000 0.258 328 D C -1.616 174.661 176.300 -0.038 0.000 1.223 328 D CA -2.149 51.840 54.000 -0.018 0.000 0.886 328 D CB 1.162 42.002 40.800 0.066 0.000 1.120 328 D HN 0.002 nan 8.370 nan 0.000 0.482 329 P HA -0.156 nan 4.420 nan 0.000 0.216 329 P C 0.732 178.032 177.300 0.001 0.000 1.150 329 P CA 1.246 64.342 63.100 -0.007 0.000 0.843 329 P CB 0.252 31.957 31.700 0.009 0.000 0.787 330 E N -0.897 119.321 120.200 0.029 0.000 2.208 330 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 330 E C 1.918 178.540 176.600 0.036 0.000 0.988 330 E CA 0.586 57.011 56.400 0.042 0.000 0.828 330 E CB -0.369 29.372 29.700 0.068 0.000 0.763 330 E HN 0.094 nan 8.360 nan 0.000 0.478 331 V N 1.509 121.425 119.914 0.003 0.000 2.323 331 V HA -0.226 3.894 4.120 -0.000 0.000 0.244 331 V C 2.318 178.358 176.094 -0.090 0.000 1.041 331 V CA 1.434 63.692 62.300 -0.070 0.000 1.025 331 V CB -0.356 31.283 31.823 -0.307 0.000 0.656 331 V HN 0.206 nan 8.190 nan 0.000 0.451 332 Q N -0.063 119.679 119.800 -0.097 0.000 2.152 332 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 332 Q C 2.212 178.197 176.000 -0.025 0.000 0.985 332 Q CA 2.034 57.794 55.803 -0.071 0.000 0.863 332 Q CB -0.386 28.314 28.738 -0.062 0.000 0.904 332 Q HN 0.790 nan 8.270 nan 0.000 0.422 333 E N -0.168 120.027 120.200 -0.008 0.000 2.106 333 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 333 E C 1.800 178.415 176.600 0.024 0.000 0.984 333 E CA 0.850 57.256 56.400 0.009 0.000 0.806 333 E CB 0.073 29.781 29.700 0.014 0.000 0.750 333 E HN 0.284 nan 8.360 nan 0.000 0.458 334 A N 1.067 123.910 122.820 0.037 0.000 1.898 334 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 334 A C 2.188 179.822 177.584 0.085 0.000 1.181 334 A CA 0.879 52.958 52.037 0.070 0.000 0.620 334 A CB -0.634 18.428 19.000 0.103 0.000 0.819 334 A HN 0.291 nan 8.150 nan 0.000 0.442 335 L N -0.608 120.650 121.223 0.059 0.000 2.042 335 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 335 L C 3.096 180.011 176.870 0.075 0.000 1.076 335 L CA 1.176 56.058 54.840 0.071 0.000 0.749 335 L CB -0.514 41.553 42.059 0.012 0.000 0.893 335 L HN 0.454 nan 8.230 nan 0.000 0.432 336 A N -0.122 122.725 122.820 0.044 0.000 1.877 336 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 336 A C 2.509 180.120 177.584 0.046 0.000 1.186 336 A CA 1.691 53.752 52.037 0.039 0.000 0.620 336 A CB -0.794 18.217 19.000 0.019 0.000 0.822 336 A HN 0.396 nan 8.150 nan 0.000 0.443 337 A N -0.804 122.039 122.820 0.038 0.000 2.019 337 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 337 A C 2.241 179.847 177.584 0.036 0.000 1.164 337 A CA 1.923 53.969 52.037 0.015 0.000 0.644 337 A CB -0.561 18.442 19.000 0.005 0.000 0.805 337 A HN 0.431 nan 8.150 nan 0.000 0.449 338 S N -0.943 114.827 115.700 0.117 0.000 2.558 338 S HA 0.101 4.571 4.470 -0.000 0.000 0.217 338 S C 0.447 175.246 174.600 0.332 0.000 0.975 338 S CA 0.403 58.742 58.200 0.231 0.000 0.912 338 S CB -0.067 63.382 63.200 0.416 0.000 0.776 338 S HN 0.618 nan 8.310 nan 0.000 0.526 339 K N 0.068 120.593 120.400 0.207 0.000 3.129 339 K HA -0.150 4.170 4.320 -0.000 0.000 0.273 339 K C 0.700 177.411 176.600 0.185 0.000 1.123 339 K CA 0.344 56.741 56.287 0.183 0.000 0.800 339 K CB -2.360 30.273 32.500 0.222 0.000 1.238 339 K HN 0.187 nan 8.250 nan 0.000 0.492 340 V N -0.079 119.940 119.914 0.176 0.000 2.287 340 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 340 V C 2.467 178.609 176.094 0.080 0.000 1.053 340 V CA 2.518 64.895 62.300 0.129 0.000 1.027 340 V CB -0.464 31.428 31.823 0.116 0.000 0.646 340 V HN 0.677 nan 8.190 nan 0.000 0.447 341 A N -0.917 121.942 122.820 0.066 0.000 2.167 341 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 341 A C 2.168 179.781 177.584 0.048 0.000 1.151 341 A CA 1.155 53.219 52.037 0.045 0.000 0.735 341 A CB -0.448 18.571 19.000 0.031 0.000 0.802 341 A HN 0.628 nan 8.150 nan 0.000 0.467 342 E N -0.580 119.659 120.200 0.066 0.000 2.418 342 E HA -0.106 4.244 4.350 -0.000 0.000 0.197 342 E C 1.525 178.161 176.600 0.059 0.000 1.026 342 E CA 0.398 56.836 56.400 0.064 0.000 0.862 342 E CB -0.086 29.663 29.700 0.081 0.000 0.799 342 E HN 0.468 nan 8.360 nan 0.000 0.518 343 L N 0.838 122.094 121.223 0.055 0.000 2.313 343 L HA -0.035 4.305 4.340 -0.000 0.000 0.214 343 L C 1.532 178.417 176.870 0.025 0.000 1.119 343 L CA 1.519 56.381 54.840 0.037 0.000 0.809 343 L CB 0.063 42.134 42.059 0.021 0.000 0.933 343 L HN -0.073 nan 8.230 nan 0.000 0.449 344 K N -1.370 119.047 120.400 0.029 0.000 2.366 344 K HA 0.071 4.391 4.320 -0.000 0.000 0.198 344 K C 0.404 177.021 176.600 0.029 0.000 1.044 344 K CA 0.355 56.659 56.287 0.028 0.000 0.973 344 K CB -0.086 32.430 32.500 0.027 0.000 0.767 344 K HN 0.206 nan 8.250 nan 0.000 0.475 345 T N 3.500 118.071 114.554 0.029 0.000 2.794 345 T HA 0.182 4.532 4.350 -0.000 0.000 0.296 345 T C -2.400 172.316 174.700 0.026 0.000 0.949 345 T CA -1.405 60.712 62.100 0.027 0.000 1.101 345 T CB 1.043 69.927 68.868 0.028 0.000 0.905 345 T HN -0.074 nan 8.240 nan 0.000 0.516 346 P HA 0.084 nan 4.420 nan 0.000 0.266 346 P C 0.983 178.295 177.300 0.020 0.000 1.193 346 P CA -0.023 63.090 63.100 0.023 0.000 0.770 346 P CB 0.388 32.100 31.700 0.021 0.000 0.836 347 T N 1.008 115.573 114.554 0.018 0.000 2.821 347 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 347 T C 0.853 175.559 174.700 0.010 0.000 1.046 347 T CA 1.032 63.141 62.100 0.014 0.000 1.139 347 T CB -0.315 68.559 68.868 0.010 0.000 0.871 347 T HN 0.225 nan 8.240 nan 0.000 0.454 348 L N 1.899 123.128 121.223 0.011 0.000 2.343 348 L HA 0.378 4.718 4.340 -0.000 0.000 0.275 348 L C 0.301 177.174 176.870 0.006 0.000 1.056 348 L CA -1.057 53.787 54.840 0.006 0.000 0.804 348 L CB 0.634 42.697 42.059 0.006 0.000 1.203 348 L HN 0.045 nan 8.230 nan 0.000 0.440 349 N N 1.873 120.575 118.700 0.002 0.000 2.482 349 N HA 0.192 4.932 4.740 -0.000 0.000 0.260 349 N C -2.352 173.157 175.510 -0.002 0.000 1.236 349 N CA -1.181 51.870 53.050 0.002 0.000 0.938 349 N CB 0.235 38.722 38.487 0.000 0.000 1.128 349 N HN 0.287 nan 8.380 nan 0.000 0.448 350 P HA 0.022 nan 4.420 nan 0.000 0.262 350 P C 0.786 178.080 177.300 -0.010 0.000 1.182 350 P CA 0.784 63.882 63.100 -0.003 0.000 0.761 350 P CB 0.248 31.947 31.700 -0.002 0.000 0.795 351 G N 1.628 110.419 108.800 -0.014 0.000 2.184 351 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 351 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 351 G C 0.216 175.095 174.900 -0.035 0.000 0.975 351 G CA -0.134 44.952 45.100 -0.024 0.000 0.642 351 G HN 0.584 nan 8.290 nan 0.000 0.536 352 E N 0.478 120.659 120.200 -0.031 0.000 2.331 352 E HA 0.538 4.888 4.350 -0.000 0.000 0.272 352 E C 0.852 177.418 176.600 -0.057 0.000 1.036 352 E CA 0.328 56.702 56.400 -0.044 0.000 0.864 352 E CB 0.718 30.403 29.700 -0.026 0.000 1.035 352 E HN 0.422 nan 8.360 nan 0.000 0.408 353 G N 1.273 110.010 108.800 -0.105 0.000 3.211 353 G HA2 0.123 4.083 3.960 -0.000 0.000 0.262 353 G HA3 0.123 4.083 3.960 -0.000 0.000 0.262 353 G C -0.048 174.755 174.900 -0.161 0.000 1.352 353 G CA -0.389 44.623 45.100 -0.148 0.000 1.004 353 G HN 0.704 nan 8.290 nan 0.000 0.559 354 Y N -1.163 119.127 120.300 -0.016 0.000 2.333 354 Y HA 0.150 4.700 4.550 -0.000 0.000 0.290 354 Y C 2.567 178.453 175.900 -0.023 0.000 1.144 354 Y CA 1.390 59.475 58.100 -0.023 0.000 1.228 354 Y CB -0.912 37.532 38.460 -0.028 0.000 0.985 354 Y HN 0.364 nan 8.280 nan 0.000 0.542 355 A N 0.961 123.473 122.820 -0.513 0.000 1.877 355 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 355 A C 1.945 179.476 177.584 -0.089 0.000 1.186 355 A CA 1.953 53.861 52.037 -0.215 0.000 0.620 355 A CB -0.644 18.164 19.000 -0.320 0.000 0.822 355 A HN 0.494 nan 8.150 nan 0.000 0.443 356 E N -0.605 119.529 120.200 -0.110 0.000 2.152 356 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 356 E C 1.817 178.404 176.600 -0.021 0.000 0.983 356 E CA 0.731 57.098 56.400 -0.054 0.000 0.818 356 E CB -0.323 29.342 29.700 -0.058 0.000 0.758 356 E HN 0.482 nan 8.360 nan 0.000 0.467 357 L N 0.270 121.485 121.223 -0.014 0.000 2.056 357 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 357 L C 1.809 178.690 176.870 0.018 0.000 1.078 357 L CA 1.478 56.323 54.840 0.008 0.000 0.749 357 L CB -0.241 41.830 42.059 0.019 0.000 0.901 357 L HN 0.151 nan 8.230 nan 0.000 0.433 358 L N -0.707 120.536 121.223 0.032 0.000 2.131 358 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 358 L C 2.448 179.336 176.870 0.030 0.000 1.092 358 L CA 1.028 55.886 54.840 0.030 0.000 0.759 358 L CB -0.685 41.412 42.059 0.064 0.000 0.903 358 L HN 0.377 nan 8.230 nan 0.000 0.435 359 A N -1.483 121.352 122.820 0.024 0.000 2.167 359 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 359 A C 0.845 178.448 177.584 0.032 0.000 1.151 359 A CA 0.314 52.366 52.037 0.024 0.000 0.735 359 A CB -0.299 18.707 19.000 0.010 0.000 0.802 359 A HN 0.247 nan 8.150 nan 0.000 0.467 360 D N 0.243 120.663 120.400 0.034 0.000 2.402 360 D HA 0.184 4.824 4.640 -0.000 0.000 0.235 360 D C 1.168 177.511 176.300 0.071 0.000 1.226 360 D CA -0.121 53.905 54.000 0.043 0.000 0.918 360 D CB 0.183 41.002 40.800 0.031 0.000 1.043 360 D HN 0.271 nan 8.370 nan 0.000 0.506 361 R N 1.238 121.783 120.500 0.075 0.000 2.152 361 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 361 R C 2.057 178.425 176.300 0.114 0.000 1.117 361 R CA 1.286 57.446 56.100 0.100 0.000 0.981 361 R CB -0.062 30.284 30.300 0.077 0.000 0.870 361 R HN 0.424 nan 8.270 nan 0.000 0.451 362 S N 0.175 115.932 115.700 0.096 0.000 2.481 362 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 362 S C 1.877 176.555 174.600 0.129 0.000 0.996 362 S CA 0.787 59.059 58.200 0.119 0.000 0.942 362 S CB 0.223 63.481 63.200 0.098 0.000 0.768 362 S HN 0.321 nan 8.310 nan 0.000 0.520 363 A N -0.919 121.947 122.820 0.076 0.000 2.251 363 A HA 0.566 4.886 4.320 -0.000 0.000 0.209 363 A C 1.086 178.730 177.584 0.100 0.000 1.187 363 A CA 0.129 52.153 52.037 -0.022 0.000 0.823 363 A CB -0.372 18.623 19.000 -0.007 0.000 0.846 363 A HN 0.641 nan 8.150 nan 0.000 0.486 364 F N -1.878 118.080 119.950 0.013 0.000 1.845 364 F HA 0.165 4.692 4.527 -0.000 0.000 0.232 364 F C 1.264 177.125 175.800 0.101 0.000 1.266 364 F CA 0.521 58.550 58.000 0.049 0.000 1.252 364 F CB -0.413 38.596 39.000 0.015 0.000 2.023 364 F HN 0.036 nan 8.300 nan 0.000 0.126 365 E N 0.862 121.174 120.200 0.187 0.000 2.114 365 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 365 E C 0.592 177.191 176.600 -0.002 0.000 1.008 365 E CA 2.096 58.527 56.400 0.051 0.000 0.810 365 E CB -0.222 29.555 29.700 0.128 0.000 0.739 365 E HN 0.366 nan 8.360 nan 0.000 0.456 366 D N -1.282 119.152 120.400 0.056 0.000 2.462 366 D HA 0.014 4.654 4.640 -0.000 0.000 0.221 366 D C -0.710 175.636 176.300 0.077 0.000 1.173 366 D CA -0.221 53.804 54.000 0.042 0.000 0.831 366 D CB -0.083 40.747 40.800 0.049 0.000 1.001 366 D HN 0.137 nan 8.370 nan 0.000 0.499 367 Y N 1.748 122.006 120.300 -0.070 0.000 2.316 367 Y HA 0.222 4.772 4.550 -0.000 0.000 0.331 367 Y C 0.068 175.923 175.900 -0.076 0.000 1.083 367 Y CA -0.710 57.358 58.100 -0.054 0.000 1.206 367 Y CB 0.903 39.341 38.460 -0.036 0.000 1.195 367 Y HN -0.277 nan 8.280 nan 0.000 0.497 368 D N 5.203 125.278 120.400 -0.542 0.000 2.524 368 D HA 0.276 4.916 4.640 -0.000 0.000 0.222 368 D C 0.732 176.652 176.300 -0.632 0.000 1.142 368 D CA 0.377 54.109 54.000 -0.445 0.000 0.973 368 D CB 0.562 41.186 40.800 -0.293 0.000 1.025 368 D HN 0.780 nan 8.370 nan 0.000 0.519 369 A N 3.157 125.700 122.820 -0.462 0.000 1.933 369 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 369 A C 1.753 179.239 177.584 -0.164 0.000 1.175 369 A CA 1.213 53.095 52.037 -0.258 0.000 0.628 369 A CB -0.047 18.952 19.000 -0.002 0.000 0.814 369 A HN 0.401 nan 8.150 nan 0.000 0.444 370 D N 0.220 120.532 120.400 -0.147 0.000 2.117 370 D HA -0.051 4.589 4.640 -0.000 0.000 0.197 370 D C 2.216 178.451 176.300 -0.108 0.000 0.987 370 D CA 1.621 55.562 54.000 -0.098 0.000 0.829 370 D CB -0.491 40.261 40.800 -0.080 0.000 0.961 370 D HN 0.433 nan 8.370 nan 0.000 0.460 371 A N 0.552 123.284 122.820 -0.147 0.000 1.898 371 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 371 A C 2.493 179.995 177.584 -0.136 0.000 1.181 371 A CA 1.063 53.020 52.037 -0.132 0.000 0.620 371 A CB -0.654 18.259 19.000 -0.145 0.000 0.819 371 A HN 0.141 nan 8.150 nan 0.000 0.442 372 V N 0.009 119.819 119.914 -0.173 0.000 2.343 372 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 372 V C 2.755 178.809 176.094 -0.066 0.000 1.051 372 V CA 1.855 64.084 62.300 -0.118 0.000 1.036 372 V CB -1.439 30.332 31.823 -0.087 0.000 0.654 372 V HN 0.598 nan 8.190 nan 0.000 0.451 373 G N -0.538 108.238 108.800 -0.040 0.000 2.471 373 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.219 373 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.219 373 G C 1.568 176.457 174.900 -0.018 0.000 1.125 373 G CA 0.870 45.973 45.100 0.004 0.000 0.775 373 G HN 0.615 nan 8.290 nan 0.000 0.548 374 A N -0.104 122.683 122.820 -0.054 0.000 2.123 374 A HA 0.276 4.596 4.320 -0.000 0.000 0.214 374 A C 1.277 178.811 177.584 -0.084 0.000 1.152 374 A CA 0.270 52.273 52.037 -0.057 0.000 0.728 374 A CB 0.073 19.037 19.000 -0.059 0.000 0.814 374 A HN 0.331 nan 8.150 nan 0.000 0.464 375 K N 0.722 121.043 120.400 -0.133 0.000 2.276 375 K HA 0.425 4.745 4.320 -0.000 0.000 0.283 375 K C 0.434 176.865 176.600 -0.282 0.000 1.044 375 K CA 0.012 56.177 56.287 -0.204 0.000 0.944 375 K CB 1.145 33.488 32.500 -0.261 0.000 1.012 375 K HN 0.250 nan 8.250 nan 0.000 0.472 376 G N 1.106 109.765 108.800 -0.235 0.000 2.507 376 G HA2 0.226 4.186 3.960 -0.000 0.000 0.271 376 G HA3 0.226 4.186 3.960 -0.000 0.000 0.271 376 G C -0.195 174.478 174.900 -0.379 0.000 1.189 376 G CA -0.542 44.436 45.100 -0.204 0.000 0.859 376 G HN 0.570 nan 8.290 nan 0.000 0.542 377 F N 0.121 119.833 119.950 -0.397 0.000 2.749 377 F HA 0.259 4.786 4.527 -0.000 0.000 0.300 377 F C 2.105 177.528 175.800 -0.630 0.000 1.103 377 F CA 0.531 58.108 58.000 -0.705 0.000 1.342 377 F CB 0.580 38.723 39.000 -1.429 0.000 1.098 377 F HN 0.700 nan 8.300 nan 0.000 0.586 378 G N 0.221 108.894 108.800 -0.211 0.000 2.221 378 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.265 378 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.265 378 G C 0.739 175.689 174.900 0.083 0.000 1.041 378 G CA 0.396 45.465 45.100 -0.051 0.000 0.807 378 G HN 0.257 nan 8.290 nan 0.000 0.502 379 F N -0.056 119.973 119.950 0.133 0.000 2.206 379 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 379 F C 2.750 178.600 175.800 0.083 0.000 1.090 379 F CA 1.108 59.169 58.000 0.101 0.000 1.323 379 F CB -0.941 38.103 39.000 0.074 0.000 1.028 379 F HN 0.187 nan 8.300 nan 0.000 0.492 380 V N 0.335 120.398 119.914 0.248 0.000 2.295 380 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 380 V C 2.490 178.667 176.094 0.139 0.000 1.049 380 V CA 2.131 64.527 62.300 0.160 0.000 1.024 380 V CB -0.762 31.129 31.823 0.114 0.000 0.648 380 V HN 0.267 nan 8.190 nan 0.000 0.447 381 K N -0.084 120.394 120.400 0.129 0.000 2.032 381 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 381 K C 2.175 178.868 176.600 0.155 0.000 1.048 381 K CA 1.817 58.174 56.287 0.117 0.000 0.927 381 K CB -0.293 32.263 32.500 0.094 0.000 0.712 381 K HN 0.337 nan 8.250 nan 0.000 0.441 382 L N 1.879 123.219 121.223 0.195 0.000 2.042 382 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 382 L C 1.862 178.875 176.870 0.239 0.000 1.076 382 L CA 1.967 56.952 54.840 0.242 0.000 0.749 382 L CB -0.951 41.278 42.059 0.283 0.000 0.893 382 L HN 0.276 nan 8.230 nan 0.000 0.432 383 N N -0.842 117.969 118.700 0.185 0.000 2.084 383 N HA -0.267 4.473 4.740 -0.000 0.000 0.190 383 N C 1.943 177.520 175.510 0.111 0.000 1.030 383 N CA 1.526 54.654 53.050 0.129 0.000 0.849 383 N CB -0.230 38.315 38.487 0.097 0.000 1.012 383 N HN 0.481 nan 8.380 nan 0.000 0.423 384 Q N 0.313 120.178 119.800 0.109 0.000 2.096 384 Q HA -0.023 4.317 4.340 -0.000 0.000 0.204 384 Q C 1.944 178.010 176.000 0.110 0.000 0.982 384 Q CA 1.425 57.278 55.803 0.083 0.000 0.850 384 Q CB -0.408 28.373 28.738 0.072 0.000 0.901 384 Q HN 0.513 nan 8.270 nan 0.000 0.422 385 L N -0.453 120.879 121.223 0.183 0.000 2.093 385 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 385 L C 2.383 179.481 176.870 0.379 0.000 1.085 385 L CA 0.952 55.962 54.840 0.284 0.000 0.755 385 L CB -0.776 41.485 42.059 0.337 0.000 0.904 385 L HN 0.331 nan 8.230 nan 0.000 0.435 386 A N 0.569 123.555 122.820 0.276 0.000 1.858 386 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 386 A C 2.198 179.761 177.584 -0.035 0.000 1.190 386 A CA 1.631 53.653 52.037 -0.024 0.000 0.617 386 A CB -0.680 18.213 19.000 -0.178 0.000 0.827 386 A HN 0.335 nan 8.150 nan 0.000 0.443 387 I N -0.402 120.145 120.570 -0.039 0.000 2.179 387 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 387 I C 2.484 178.524 176.117 -0.129 0.000 1.088 387 I CA 1.678 62.899 61.300 -0.131 0.000 1.357 387 I CB -0.621 37.338 38.000 -0.068 0.000 1.051 387 I HN 0.448 nan 8.210 nan 0.000 0.409 388 E N -0.111 120.059 120.200 -0.051 0.000 2.160 388 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 388 E C 2.134 178.645 176.600 -0.149 0.000 0.991 388 E CA 0.983 57.330 56.400 -0.089 0.000 0.810 388 E CB -0.183 29.479 29.700 -0.063 0.000 0.742 388 E HN 0.590 nan 8.360 nan 0.000 0.466 389 H N 0.228 119.277 119.070 -0.035 0.000 2.357 389 H HA -0.105 4.451 4.556 -0.000 0.000 0.301 389 H C 2.326 177.542 175.328 -0.186 0.000 1.082 389 H CA 1.108 57.150 56.048 -0.009 0.000 1.342 389 H CB -0.069 29.803 29.762 0.182 0.000 1.389 389 H HN 0.124 nan 8.280 nan 0.000 0.511 390 L N 1.127 122.128 121.223 -0.369 0.000 2.083 390 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 390 L C 2.088 178.781 176.870 -0.295 0.000 1.083 390 L CA 1.315 55.793 54.840 -0.604 0.000 0.752 390 L CB -0.608 40.886 42.059 -0.940 0.000 0.899 390 L HN 0.150 nan 8.230 nan 0.000 0.433 391 L N -0.385 120.711 121.223 -0.212 0.000 2.552 391 L HA 0.152 4.492 4.340 -0.000 0.000 0.227 391 L C 1.482 178.290 176.870 -0.103 0.000 1.146 391 L CA 0.577 55.333 54.840 -0.140 0.000 0.858 391 L CB -1.110 40.880 42.059 -0.115 0.000 0.969 391 L HN 0.574 nan 8.230 nan 0.000 0.451 392 G N 0.332 109.072 108.800 -0.100 0.000 2.198 392 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 392 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 392 G C 0.799 175.650 174.900 -0.080 0.000 1.025 392 G CA 0.395 45.456 45.100 -0.066 0.000 0.769 392 G HN 0.489 nan 8.290 nan 0.000 0.507 393 A N -0.894 121.860 122.820 -0.110 0.000 2.275 393 A HA 0.585 4.905 4.320 -0.000 0.000 0.212 393 A C 1.441 178.953 177.584 -0.120 0.000 1.201 393 A CA 1.269 53.247 52.037 -0.098 0.000 0.843 393 A CB 0.162 19.110 19.000 -0.086 0.000 0.873 393 A HN 0.687 nan 8.150 nan 0.000 0.492 394 R N 0.000 120.384 120.500 -0.193 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 394 R CA 0.000 55.962 56.100 -0.231 0.000 0.921 394 R CB 0.000 30.061 30.300 -0.398 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535