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 1o96_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKILVIAEHR RNDLRPVSLE LIGAANGLKK SGEDKVVVAV IGSQADAFVP DATA SEQUENCE ALSVNGVDEL VVVKGSSIDF DPDVFEASVS ALIAAHNPSV VLLPHSVDSL DATA SEQUENCE GYASSLASKT GYGFATDVYI VEYQGDELVA TRGGYNQKVN VEVDFPGKST DATA SEQUENCE VVLTIRPSVF KPLEGAGSPV VSNVDAPSVQ SRSQNKDYVE VXXXXDIDIT DATA SEQUENCE TVDFIMSIGR GIGEETNVEQ FRELADEAGA TLCCSRPIAD AGWLPKSRQV DATA SEQUENCE GQSGKVVGSC KLYVAMGISG SIQHMAGMKH VPTIIAVNTD PGASIFTIAK DATA SEQUENCE YGIVADIFDI EEELKAQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 2 K N 2.153 122.557 120.400 0.007 0.000 2.221 2 K HA 0.647 4.967 4.320 0.000 0.000 0.258 2 K C -0.822 175.775 176.600 -0.005 0.000 0.944 2 K CA -0.521 55.770 56.287 0.006 0.000 0.823 2 K CB 1.607 34.122 32.500 0.025 0.000 1.113 2 K HN 0.459 nan 8.250 nan 0.000 0.431 3 I N 3.449 124.011 120.570 -0.013 0.000 2.392 3 I HA 0.218 4.388 4.170 0.000 0.000 0.295 3 I C -0.735 175.352 176.117 -0.051 0.000 0.985 3 I CA -1.112 60.173 61.300 -0.026 0.000 1.221 3 I CB 1.192 39.182 38.000 -0.017 0.000 1.366 3 I HN 0.336 nan 8.210 nan 0.000 0.467 4 L N 8.182 129.368 121.223 -0.063 0.000 2.287 4 L HA 0.517 4.858 4.340 0.000 0.000 0.287 4 L C -0.715 176.117 176.870 -0.063 0.000 1.022 4 L CA -0.213 54.579 54.840 -0.080 0.000 0.814 4 L CB 1.420 43.430 42.059 -0.081 0.000 1.217 4 L HN 0.300 nan 8.230 nan 0.000 0.420 5 V N 6.323 126.201 119.914 -0.060 0.000 2.472 5 V HA 0.482 4.602 4.120 0.000 0.000 0.290 5 V C -0.085 176.001 176.094 -0.013 0.000 1.037 5 V CA -0.584 61.692 62.300 -0.039 0.000 0.908 5 V CB 1.802 33.599 31.823 -0.042 0.000 0.985 5 V HN 0.522 nan 8.190 nan 0.000 0.454 6 I N 4.387 124.972 120.570 0.025 0.000 2.354 6 I HA 0.510 4.680 4.170 0.000 0.000 0.286 6 I C 0.617 176.782 176.117 0.080 0.000 1.007 6 I CA -0.272 61.071 61.300 0.071 0.000 1.167 6 I CB 1.087 39.179 38.000 0.153 0.000 1.320 6 I HN 0.686 nan 8.210 nan 0.000 0.458 7 A N 6.054 128.913 122.820 0.065 0.000 2.280 7 A HA 0.524 4.844 4.320 0.000 0.000 0.268 7 A C 0.051 177.686 177.584 0.084 0.000 1.111 7 A CA -0.212 51.855 52.037 0.049 0.000 0.814 7 A CB 0.801 19.816 19.000 0.024 0.000 1.093 7 A HN 0.775 nan 8.150 nan 0.000 0.498 8 E N -0.997 119.215 120.200 0.020 0.000 2.314 8 E HA 0.569 4.919 4.350 0.000 0.000 0.272 8 E C -1.402 175.147 176.600 -0.084 0.000 0.884 8 E CA -0.594 55.791 56.400 -0.025 0.000 0.753 8 E CB 1.469 31.137 29.700 -0.053 0.000 1.213 8 E HN 0.975 nan 8.360 nan 0.000 0.432 9 H N 1.577 120.572 119.070 -0.124 0.000 2.981 9 H HA 0.717 5.273 4.556 0.000 0.000 0.327 9 H C -1.263 174.042 175.328 -0.038 0.000 1.342 9 H CA -1.084 54.834 56.048 -0.217 0.000 1.123 9 H CB 1.406 30.773 29.762 -0.658 0.000 1.851 9 H HN 0.524 nan 8.280 nan 0.000 0.531 10 R N 0.592 121.196 120.500 0.174 0.000 2.664 10 R HA 0.355 4.695 4.340 0.000 0.000 0.260 10 R C -0.918 175.486 176.300 0.173 0.000 1.062 10 R CA -0.876 55.315 56.100 0.152 0.000 0.902 10 R CB 1.226 31.522 30.300 -0.007 0.000 1.258 10 R HN 0.886 nan 8.270 nan 0.000 0.465 11 R N 3.351 123.963 120.500 0.187 0.000 3.109 11 R HA -0.314 4.026 4.340 0.000 0.000 0.241 11 R C -0.428 175.972 176.300 0.166 0.000 0.882 11 R CA 1.154 57.340 56.100 0.145 0.000 0.604 11 R CB -1.486 28.768 30.300 -0.077 0.000 1.040 11 R HN 0.951 nan 8.270 nan 0.000 0.480 12 N N -0.914 117.945 118.700 0.265 0.000 2.758 12 N HA -0.214 4.526 4.740 0.000 0.000 0.245 12 N C -0.556 175.161 175.510 0.346 0.000 1.059 12 N CA 1.989 55.209 53.050 0.285 0.000 0.900 12 N CB -0.425 38.136 38.487 0.125 0.000 1.145 12 N HN 0.535 nan 8.380 nan 0.000 0.590 13 D N 0.902 121.459 120.400 0.263 0.000 2.181 13 D HA 0.351 4.991 4.640 0.000 0.000 0.248 13 D C 0.312 176.673 176.300 0.102 0.000 1.020 13 D CA -0.573 53.550 54.000 0.206 0.000 0.891 13 D CB 1.788 42.644 40.800 0.094 0.000 1.187 13 D HN -0.026 nan 8.370 nan 0.000 0.443 14 L N 1.969 123.213 121.223 0.036 0.000 2.319 14 L HA 0.199 4.539 4.340 0.000 0.000 0.280 14 L C 0.172 177.011 176.870 -0.050 0.000 1.099 14 L CA -0.047 54.723 54.840 -0.117 0.000 0.828 14 L CB 0.267 42.279 42.059 -0.078 0.000 1.150 14 L HN 0.188 nan 8.230 nan 0.000 0.442 15 R N 5.501 125.965 120.500 -0.061 0.000 2.404 15 R HA 0.305 4.645 4.340 0.000 0.000 0.291 15 R C -1.821 174.460 176.300 -0.032 0.000 1.025 15 R CA -1.601 54.474 56.100 -0.042 0.000 0.991 15 R CB 0.243 30.512 30.300 -0.053 0.000 1.053 15 R HN 0.480 nan 8.270 nan 0.000 0.479 16 P HA -0.161 nan 4.420 nan 0.000 0.221 16 P C 1.280 178.578 177.300 -0.004 0.000 1.145 16 P CA 0.590 63.683 63.100 -0.011 0.000 0.795 16 P CB 0.245 31.937 31.700 -0.013 0.000 0.775 17 V N -0.887 119.022 119.914 -0.007 0.000 2.759 17 V HA -0.192 3.928 4.120 0.000 0.000 0.256 17 V C 1.957 178.054 176.094 0.005 0.000 1.080 17 V CA 2.069 64.374 62.300 0.008 0.000 1.101 17 V CB -1.148 30.677 31.823 0.004 0.000 0.698 17 V HN 0.079 nan 8.190 nan 0.000 0.477 18 S N 0.299 115.994 115.700 -0.007 0.000 2.374 18 S HA -0.141 4.329 4.470 0.000 0.000 0.227 18 S C 1.782 176.381 174.600 -0.003 0.000 1.037 18 S CA 1.917 60.113 58.200 -0.008 0.000 1.024 18 S CB -0.312 62.878 63.200 -0.017 0.000 0.861 18 S HN 0.565 nan 8.310 nan 0.000 0.456 19 L N 0.812 122.038 121.223 0.004 0.000 2.270 19 L HA 0.034 4.374 4.340 0.000 0.000 0.210 19 L C 2.253 179.135 176.870 0.020 0.000 1.104 19 L CA 1.038 55.884 54.840 0.010 0.000 0.804 19 L CB -0.637 41.429 42.059 0.013 0.000 0.937 19 L HN 0.385 nan 8.230 nan 0.000 0.450 20 E N 0.266 120.484 120.200 0.031 0.000 2.001 20 E HA -0.226 4.124 4.350 0.000 0.000 0.195 20 E C 2.229 178.840 176.600 0.019 0.000 1.002 20 E CA 1.122 57.561 56.400 0.065 0.000 0.819 20 E CB -0.163 29.598 29.700 0.102 0.000 0.769 20 E HN 0.298 nan 8.360 nan 0.000 0.454 21 L N 0.861 122.066 121.223 -0.030 0.000 2.113 21 L HA -0.328 4.013 4.340 0.000 0.000 0.221 21 L C 2.521 179.331 176.870 -0.100 0.000 1.084 21 L CA 1.307 56.083 54.840 -0.107 0.000 0.787 21 L CB -0.833 41.186 42.059 -0.068 0.000 0.893 21 L HN 0.273 nan 8.230 nan 0.000 0.440 22 I N -0.344 120.198 120.570 -0.045 0.000 2.179 22 I HA -0.208 3.962 4.170 0.000 0.000 0.242 22 I C 2.730 178.833 176.117 -0.024 0.000 1.088 22 I CA 1.483 62.764 61.300 -0.032 0.000 1.357 22 I CB -0.970 37.023 38.000 -0.012 0.000 1.051 22 I HN 0.325 nan 8.210 nan 0.000 0.409 23 G N 0.710 109.511 108.800 0.001 0.000 2.476 23 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 23 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 23 G C 1.857 176.762 174.900 0.007 0.000 1.164 23 G CA 1.044 46.161 45.100 0.028 0.000 0.768 23 G HN 0.510 nan 8.290 nan 0.000 0.560 24 A N 1.169 123.921 122.820 -0.112 0.000 1.865 24 A HA 0.167 4.487 4.320 0.000 0.000 0.217 24 A C 2.848 180.313 177.584 -0.199 0.000 1.191 24 A CA 2.715 54.529 52.037 -0.372 0.000 0.623 24 A CB -0.927 17.449 19.000 -1.039 0.000 0.826 24 A HN 0.940 nan 8.150 nan 0.000 0.444 25 A N -0.225 122.504 122.820 -0.152 0.000 1.929 25 A HA -0.141 4.179 4.320 0.000 0.000 0.216 25 A C 1.913 179.480 177.584 -0.028 0.000 1.176 25 A CA 1.394 53.377 52.037 -0.089 0.000 0.628 25 A CB -0.625 18.328 19.000 -0.079 0.000 0.816 25 A HN 0.646 nan 8.150 nan 0.000 0.444 26 N N -0.014 118.677 118.700 -0.014 0.000 2.309 26 N HA -0.110 4.630 4.740 0.000 0.000 0.182 26 N C 1.696 177.223 175.510 0.029 0.000 1.018 26 N CA 1.122 54.178 53.050 0.010 0.000 0.876 26 N CB -0.216 38.278 38.487 0.012 0.000 0.972 26 N HN 0.510 nan 8.380 nan 0.000 0.434 27 G N 0.627 109.450 108.800 0.038 0.000 2.650 27 G HA2 -0.081 3.880 3.960 0.000 0.000 0.214 27 G HA3 -0.081 3.880 3.960 0.000 0.000 0.214 27 G C 1.488 176.434 174.900 0.077 0.000 1.136 27 G CA 0.099 45.239 45.100 0.066 0.000 0.789 27 G HN 0.149 nan 8.290 nan 0.000 0.536 28 L N 0.483 121.746 121.223 0.066 0.000 2.286 28 L HA 0.375 4.715 4.340 0.000 0.000 0.203 28 L C 1.401 178.385 176.870 0.190 0.000 1.068 28 L CA 0.306 55.211 54.840 0.108 0.000 0.811 28 L CB -0.261 41.822 42.059 0.040 0.000 0.989 28 L HN 0.203 nan 8.230 nan 0.000 0.467 29 K N 0.456 120.924 120.400 0.114 0.000 2.550 29 K HA -0.108 4.212 4.320 0.000 0.000 0.280 29 K C 0.515 177.141 176.600 0.043 0.000 0.987 29 K CA 0.789 57.123 56.287 0.078 0.000 1.048 29 K CB 0.127 32.645 32.500 0.029 0.000 0.879 29 K HN 0.221 nan 8.250 nan 0.000 0.491 30 K N 0.885 121.255 120.400 -0.050 0.000 2.262 30 K HA -0.040 4.280 4.320 0.000 0.000 0.200 30 K C 0.725 177.291 176.600 -0.056 0.000 1.049 30 K CA 0.499 56.736 56.287 -0.083 0.000 0.979 30 K CB 0.289 32.663 32.500 -0.210 0.000 0.773 30 K HN 0.631 nan 8.250 nan 0.000 0.474 31 S N -0.500 115.169 115.700 -0.051 0.000 2.568 31 S HA 0.425 4.895 4.470 0.000 0.000 0.302 31 S C 1.110 175.701 174.600 -0.015 0.000 1.082 31 S CA -0.599 57.583 58.200 -0.030 0.000 1.009 31 S CB 1.712 64.892 63.200 -0.033 0.000 1.069 31 S HN 0.182 nan 8.310 nan 0.000 0.500 32 G N 1.084 109.879 108.800 -0.008 0.000 2.501 32 G HA2 -0.046 3.914 3.960 0.000 0.000 0.220 32 G HA3 -0.046 3.914 3.960 0.000 0.000 0.220 32 G C 1.242 176.139 174.900 -0.004 0.000 1.114 32 G CA 1.195 46.294 45.100 -0.003 0.000 0.757 32 G HN 1.029 nan 8.290 nan 0.000 0.559 33 E N 1.164 121.359 120.200 -0.009 0.000 2.046 33 E HA 0.009 4.359 4.350 0.000 0.000 0.190 33 E C 1.190 177.784 176.600 -0.009 0.000 0.982 33 E CA 0.740 57.135 56.400 -0.009 0.000 0.800 33 E CB -0.652 29.041 29.700 -0.012 0.000 0.756 33 E HN 0.432 nan 8.360 nan 0.000 0.449 34 D N 0.805 121.196 120.400 -0.015 0.000 2.461 34 D HA 0.364 5.004 4.640 0.000 0.000 0.231 34 D C 0.199 176.496 176.300 -0.004 0.000 1.208 34 D CA 1.290 55.282 54.000 -0.013 0.000 0.879 34 D CB 0.488 41.276 40.800 -0.019 0.000 1.220 34 D HN 0.562 nan 8.370 nan 0.000 0.480 35 K N 0.081 120.480 120.400 -0.001 0.000 2.328 35 K HA 0.611 4.931 4.320 0.000 0.000 0.246 35 K C -0.701 175.894 176.600 -0.008 0.000 0.955 35 K CA -0.853 55.434 56.287 -0.000 0.000 0.817 35 K CB 1.571 34.076 32.500 0.009 0.000 1.208 35 K HN 0.272 nan 8.250 nan 0.000 0.432 36 V N 2.352 122.257 119.914 -0.014 0.000 2.370 36 V HA 0.419 4.539 4.120 0.000 0.000 0.283 36 V C -0.377 175.690 176.094 -0.045 0.000 1.023 36 V CA -0.895 61.389 62.300 -0.027 0.000 0.857 36 V CB 1.400 33.209 31.823 -0.023 0.000 0.985 36 V HN 0.613 nan 8.190 nan 0.000 0.443 37 V N 6.081 125.948 119.914 -0.079 0.000 2.407 37 V HA 0.462 4.582 4.120 0.000 0.000 0.278 37 V C -0.015 176.011 176.094 -0.113 0.000 1.037 37 V CA -0.564 61.657 62.300 -0.132 0.000 0.900 37 V CB 1.654 33.306 31.823 -0.286 0.000 0.983 37 V HN 0.566 nan 8.190 nan 0.000 0.459 38 V N 4.006 123.869 119.914 -0.085 0.000 2.459 38 V HA 0.827 4.947 4.120 0.000 0.000 0.295 38 V C 0.339 176.402 176.094 -0.052 0.000 1.029 38 V CA -0.356 61.912 62.300 -0.053 0.000 0.874 38 V CB 1.653 33.462 31.823 -0.024 0.000 0.985 38 V HN 1.034 nan 8.190 nan 0.000 0.438 39 A N 4.267 127.063 122.820 -0.040 0.000 2.350 39 A HA 0.899 5.219 4.320 0.000 0.000 0.324 39 A C -1.027 176.560 177.584 0.005 0.000 1.118 39 A CA -0.664 51.353 52.037 -0.033 0.000 0.783 39 A CB 1.989 20.956 19.000 -0.053 0.000 1.236 39 A HN 0.860 nan 8.150 nan 0.000 0.457 40 V N 3.228 123.157 119.914 0.025 0.000 2.709 40 V HA 0.719 4.839 4.120 0.000 0.000 0.308 40 V C -1.280 174.855 176.094 0.067 0.000 1.062 40 V CA -0.572 61.780 62.300 0.088 0.000 0.901 40 V CB 1.605 33.510 31.823 0.137 0.000 1.003 40 V HN 0.763 nan 8.190 nan 0.000 0.425 41 I N 5.509 126.132 120.570 0.090 0.000 2.498 41 I HA 0.918 5.088 4.170 0.000 0.000 0.290 41 I C 0.177 176.439 176.117 0.242 0.000 1.032 41 I CA -0.142 61.133 61.300 -0.042 0.000 1.073 41 I CB 2.122 39.761 38.000 -0.601 0.000 1.251 41 I HN 0.927 nan 8.210 nan 0.000 0.426 42 G N 2.361 111.270 108.800 0.182 0.000 2.358 42 G HA2 0.118 4.078 3.960 0.000 0.000 0.303 42 G HA3 0.118 4.078 3.960 0.000 0.000 0.303 42 G C 0.172 175.149 174.900 0.129 0.000 1.537 42 G CA -0.074 45.173 45.100 0.246 0.000 0.928 42 G HN 0.643 nan 8.290 nan 0.000 0.656 43 S N -0.801 114.959 115.700 0.099 0.000 2.442 43 S HA -0.089 4.381 4.470 0.000 0.000 0.236 43 S C 1.365 175.980 174.600 0.025 0.000 1.007 43 S CA 1.803 60.030 58.200 0.045 0.000 0.965 43 S CB 0.033 63.254 63.200 0.035 0.000 0.773 43 S HN 0.583 nan 8.310 nan 0.000 0.504 44 Q N -0.084 119.735 119.800 0.031 0.000 2.186 44 Q HA 0.527 4.867 4.340 0.000 0.000 0.241 44 Q C 1.402 177.323 176.000 -0.131 0.000 0.849 44 Q CA 0.145 55.918 55.803 -0.051 0.000 1.053 44 Q CB 0.454 29.153 28.738 -0.065 0.000 1.146 44 Q HN 0.672 nan 8.270 nan 0.000 0.475 45 A N 0.344 123.150 122.820 -0.024 0.000 2.216 45 A HA -0.162 4.159 4.320 0.000 0.000 0.214 45 A C 1.431 178.982 177.584 -0.055 0.000 1.160 45 A CA 0.972 53.026 52.037 0.029 0.000 0.725 45 A CB 0.011 19.117 19.000 0.177 0.000 0.784 45 A HN 0.299 nan 8.150 nan 0.000 0.472 46 D N 0.397 120.727 120.400 -0.118 0.000 2.144 46 D HA -0.082 4.558 4.640 0.000 0.000 0.200 46 D C 2.265 178.450 176.300 -0.191 0.000 0.978 46 D CA 1.196 55.136 54.000 -0.100 0.000 0.833 46 D CB -0.191 40.554 40.800 -0.092 0.000 0.961 46 D HN 0.424 nan 8.370 nan 0.000 0.470 47 A N 0.615 123.206 122.820 -0.382 0.000 1.985 47 A HA -0.241 4.079 4.320 0.000 0.000 0.223 47 A C 1.848 179.180 177.584 -0.419 0.000 1.189 47 A CA 1.435 53.177 52.037 -0.491 0.000 0.658 47 A CB -1.249 17.276 19.000 -0.792 0.000 0.820 47 A HN 0.308 nan 8.150 nan 0.000 0.464 48 F N -1.005 118.901 119.950 -0.073 0.000 2.797 48 F HA 0.068 4.595 4.527 0.000 0.000 0.302 48 F C 2.127 177.911 175.800 -0.028 0.000 1.130 48 F CA 0.400 58.367 58.000 -0.055 0.000 1.387 48 F CB 0.014 38.967 39.000 -0.078 0.000 1.107 48 F HN 0.183 nan 8.300 nan 0.000 0.577 49 V N 0.797 120.765 119.914 0.089 0.000 2.307 49 V HA -0.098 4.023 4.120 0.000 0.000 0.245 49 V C -0.611 175.516 176.094 0.054 0.000 1.045 49 V CA 1.521 63.861 62.300 0.067 0.000 1.024 49 V CB -1.350 30.492 31.823 0.032 0.000 0.651 49 V HN 0.054 nan 8.190 nan 0.000 0.449 50 P HA -0.178 nan 4.420 nan 0.000 0.213 50 P C 1.989 179.319 177.300 0.050 0.000 1.170 50 P CA 2.854 65.973 63.100 0.032 0.000 0.902 50 P CB -0.543 31.170 31.700 0.020 0.000 0.789 51 A N -1.090 121.777 122.820 0.078 0.000 2.042 51 A HA -0.181 4.139 4.320 0.000 0.000 0.222 51 A C 2.041 179.665 177.584 0.067 0.000 1.167 51 A CA 1.611 53.699 52.037 0.085 0.000 0.649 51 A CB -1.659 17.422 19.000 0.135 0.000 0.809 51 A HN 0.195 nan 8.150 nan 0.000 0.457 52 L N -0.179 121.086 121.223 0.070 0.000 2.700 52 L HA 0.119 4.459 4.340 0.000 0.000 0.234 52 L C 0.224 177.115 176.870 0.034 0.000 1.156 52 L CA -0.139 54.730 54.840 0.049 0.000 0.946 52 L CB 0.416 42.508 42.059 0.055 0.000 1.216 52 L HN 0.131 nan 8.230 nan 0.000 0.493 53 S N 0.941 116.660 115.700 0.033 0.000 3.700 53 S HA 0.287 4.757 4.470 0.000 0.000 0.192 53 S C -0.021 174.590 174.600 0.019 0.000 1.430 53 S CA -0.389 57.825 58.200 0.023 0.000 0.999 53 S CB -0.005 63.208 63.200 0.021 0.000 1.411 53 S HN 0.160 nan 8.310 nan 0.000 0.491 54 V N -0.141 119.783 119.914 0.017 0.000 2.864 54 V HA 0.634 4.754 4.120 0.000 0.000 0.314 54 V C -0.073 176.028 176.094 0.012 0.000 1.073 54 V CA -1.509 60.800 62.300 0.015 0.000 0.956 54 V CB 1.342 33.175 31.823 0.016 0.000 1.023 54 V HN 0.377 nan 8.190 nan 0.000 0.435 55 N N 2.018 120.725 118.700 0.012 0.000 2.232 55 N HA 0.245 4.985 4.740 0.000 0.000 0.251 55 N C 1.331 176.846 175.510 0.009 0.000 1.242 55 N CA 2.325 55.381 53.050 0.011 0.000 0.837 55 N CB 0.553 39.047 38.487 0.012 0.000 1.079 55 N HN 1.977 nan 8.380 nan 0.000 0.461 56 G N 0.822 109.627 108.800 0.008 0.000 2.234 56 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 56 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 56 G C -0.059 174.841 174.900 0.000 0.000 0.987 56 G CA 0.448 45.551 45.100 0.005 0.000 0.625 56 G HN 0.710 nan 8.290 nan 0.000 0.532 57 V N 1.663 121.577 119.914 0.001 0.000 2.530 57 V HA 0.336 4.457 4.120 0.000 0.000 0.282 57 V C 1.029 177.122 176.094 -0.002 0.000 1.048 57 V CA 0.425 62.723 62.300 -0.004 0.000 0.997 57 V CB 1.560 33.382 31.823 -0.000 0.000 0.987 57 V HN 0.273 nan 8.190 nan 0.000 0.477 58 D N 2.383 122.779 120.400 -0.007 0.000 2.369 58 D HA 0.136 4.776 4.640 0.000 0.000 0.231 58 D C 0.507 176.808 176.300 0.000 0.000 0.967 58 D CA 0.714 54.713 54.000 -0.002 0.000 0.905 58 D CB 0.904 41.703 40.800 -0.001 0.000 1.044 58 D HN 0.665 nan 8.370 nan 0.000 0.487 59 E N 0.077 120.272 120.200 -0.009 0.000 2.312 59 E HA 0.542 4.892 4.350 0.000 0.000 0.267 59 E C -1.141 175.446 176.600 -0.022 0.000 0.894 59 E CA -0.538 55.859 56.400 -0.005 0.000 0.773 59 E CB 2.996 32.699 29.700 0.005 0.000 1.241 59 E HN -0.105 nan 8.360 nan 0.000 0.432 60 L N 2.898 124.115 121.223 -0.008 0.000 2.406 60 L HA 0.582 4.922 4.340 0.000 0.000 0.272 60 L C -1.636 175.233 176.870 -0.001 0.000 0.980 60 L CA -0.829 54.007 54.840 -0.007 0.000 0.831 60 L CB 1.613 43.678 42.059 0.010 0.000 1.253 60 L HN 0.349 nan 8.230 nan 0.000 0.406 61 V N 4.906 124.814 119.914 -0.010 0.000 2.709 61 V HA 0.511 4.631 4.120 0.000 0.000 0.308 61 V C -0.469 175.631 176.094 0.010 0.000 1.062 61 V CA -0.673 61.630 62.300 0.005 0.000 0.901 61 V CB 2.323 34.143 31.823 -0.005 0.000 1.003 61 V HN 0.430 nan 8.190 nan 0.000 0.425 62 V N 4.733 124.658 119.914 0.019 0.000 2.448 62 V HA 0.587 4.707 4.120 0.000 0.000 0.295 62 V C -0.463 175.636 176.094 0.009 0.000 1.025 62 V CA -0.560 61.754 62.300 0.024 0.000 0.859 62 V CB 1.975 33.813 31.823 0.025 0.000 0.988 62 V HN 0.612 nan 8.190 nan 0.000 0.431 63 V N 4.264 124.175 119.914 -0.005 0.000 2.483 63 V HA 0.604 4.724 4.120 0.000 0.000 0.297 63 V C 0.317 176.397 176.094 -0.023 0.000 1.027 63 V CA -0.825 61.459 62.300 -0.027 0.000 0.855 63 V CB 1.831 33.612 31.823 -0.069 0.000 0.995 63 V HN 0.915 nan 8.190 nan 0.000 0.424 64 K N 3.334 123.726 120.400 -0.013 0.000 2.231 64 K HA 0.712 5.032 4.320 0.000 0.000 0.275 64 K C 0.601 177.196 176.600 -0.008 0.000 1.105 64 K CA 0.194 56.481 56.287 0.001 0.000 0.931 64 K CB 0.747 33.246 32.500 -0.001 0.000 1.296 64 K HN 1.055 nan 8.250 nan 0.000 0.446 65 G N 0.329 109.127 108.800 -0.004 0.000 2.631 65 G HA2 0.206 4.166 3.960 0.000 0.000 0.271 65 G HA3 0.206 4.166 3.960 0.000 0.000 0.271 65 G C 1.491 176.390 174.900 -0.003 0.000 1.302 65 G CA 0.436 45.528 45.100 -0.013 0.000 1.002 65 G HN 1.085 nan 8.290 nan 0.000 0.519 66 S N -1.387 114.306 115.700 -0.012 0.000 2.402 66 S HA -0.017 4.454 4.470 0.000 0.000 0.229 66 S C 1.421 176.019 174.600 -0.003 0.000 1.021 66 S CA 1.108 59.301 58.200 -0.011 0.000 0.974 66 S CB -0.462 62.726 63.200 -0.020 0.000 0.800 66 S HN 1.140 nan 8.310 nan 0.000 0.484 67 S N 0.142 115.845 115.700 0.005 0.000 2.651 67 S HA 0.602 5.072 4.470 0.000 0.000 0.291 67 S C 1.068 175.710 174.600 0.070 0.000 1.141 67 S CA -0.901 57.309 58.200 0.016 0.000 1.027 67 S CB 0.792 63.981 63.200 -0.018 0.000 1.043 67 S HN 0.290 nan 8.310 nan 0.000 0.530 68 I N 0.177 120.798 120.570 0.084 0.000 2.206 68 I HA 0.033 4.203 4.170 0.000 0.000 0.239 68 I C 0.589 176.866 176.117 0.268 0.000 1.078 68 I CA 0.843 62.235 61.300 0.153 0.000 1.367 68 I CB -0.340 37.735 38.000 0.126 0.000 1.078 68 I HN 0.555 nan 8.210 nan 0.000 0.413 69 D N 0.009 120.532 120.400 0.206 0.000 2.569 69 D HA 0.239 4.879 4.640 0.000 0.000 0.266 69 D C -0.583 175.797 176.300 0.133 0.000 1.164 69 D CA -0.679 53.458 54.000 0.227 0.000 1.071 69 D CB 0.912 41.868 40.800 0.259 0.000 1.183 69 D HN -0.143 nan 8.370 nan 0.000 0.613 70 F N 1.684 121.568 119.950 -0.110 0.000 2.623 70 F HA 0.018 4.545 4.527 0.000 0.000 0.386 70 F C 0.332 176.022 175.800 -0.183 0.000 1.068 70 F CA 0.579 58.374 58.000 -0.342 0.000 1.265 70 F CB 0.254 38.884 39.000 -0.616 0.000 1.026 70 F HN -0.007 nan 8.300 nan 0.000 0.568 71 D N 8.158 127.823 120.400 -1.224 0.000 2.896 71 D HA 0.237 4.877 4.640 0.000 0.000 0.241 71 D C -2.370 173.217 176.300 -1.188 0.000 1.188 71 D CA -1.795 51.593 54.000 -1.020 0.000 0.879 71 D CB 2.795 43.375 40.800 -0.366 0.000 1.553 71 D HN 0.236 nan 8.370 nan 0.000 0.515 72 P HA -0.012 nan 4.420 nan 0.000 0.222 72 P C 0.658 177.882 177.300 -0.126 0.000 1.153 72 P CA 0.650 63.538 63.100 -0.352 0.000 0.798 72 P CB 0.779 32.488 31.700 0.015 0.000 0.796 73 D N -0.442 119.881 120.400 -0.129 0.000 2.162 73 D HA -0.069 4.572 4.640 0.000 0.000 0.203 73 D C 2.086 178.357 176.300 -0.048 0.000 0.967 73 D CA 0.717 54.685 54.000 -0.053 0.000 0.840 73 D CB -0.597 40.172 40.800 -0.053 0.000 0.972 73 D HN -0.077 nan 8.370 nan 0.000 0.482 74 V N 0.577 120.444 119.914 -0.078 0.000 2.358 74 V HA -0.214 3.906 4.120 0.000 0.000 0.246 74 V C 2.125 178.184 176.094 -0.058 0.000 1.047 74 V CA 1.187 63.452 62.300 -0.058 0.000 1.035 74 V CB -0.532 31.263 31.823 -0.048 0.000 0.658 74 V HN 0.071 nan 8.190 nan 0.000 0.452 75 F N 0.741 120.502 119.950 -0.315 0.000 2.075 75 F HA -0.149 4.378 4.527 0.000 0.000 0.297 75 F C 2.556 178.177 175.800 -0.297 0.000 1.113 75 F CA 1.950 59.712 58.000 -0.396 0.000 1.218 75 F CB -0.638 37.920 39.000 -0.736 0.000 0.984 75 F HN 0.226 nan 8.300 nan 0.000 0.472 76 E N 0.301 120.495 120.200 -0.010 0.000 2.023 76 E HA -0.276 4.074 4.350 0.000 0.000 0.196 76 E C 2.373 179.030 176.600 0.096 0.000 1.003 76 E CA 1.361 57.870 56.400 0.181 0.000 0.809 76 E CB -0.370 29.463 29.700 0.222 0.000 0.755 76 E HN 0.264 nan 8.360 nan 0.000 0.449 77 A N 0.526 123.368 122.820 0.037 0.000 1.929 77 A HA -0.298 4.022 4.320 0.000 0.000 0.221 77 A C 2.398 179.980 177.584 -0.004 0.000 1.211 77 A CA 2.675 54.719 52.037 0.010 0.000 0.657 77 A CB -0.851 18.142 19.000 -0.013 0.000 0.827 77 A HN 0.402 nan 8.150 nan 0.000 0.462 78 S N -1.072 114.598 115.700 -0.050 0.000 2.388 78 S HA -0.014 4.456 4.470 0.000 0.000 0.223 78 S C 1.800 176.380 174.600 -0.034 0.000 1.034 78 S CA 1.051 59.205 58.200 -0.076 0.000 0.963 78 S CB -0.324 62.764 63.200 -0.187 0.000 0.827 78 S HN 0.329 nan 8.310 nan 0.000 0.481 79 V N 2.090 122.003 119.914 -0.002 0.000 2.515 79 V HA -0.105 4.015 4.120 0.000 0.000 0.250 79 V C 2.656 178.811 176.094 0.102 0.000 1.058 79 V CA 1.793 64.139 62.300 0.077 0.000 1.064 79 V CB -0.753 31.205 31.823 0.225 0.000 0.675 79 V HN 0.620 nan 8.190 nan 0.000 0.461 80 S N 0.450 116.215 115.700 0.107 0.000 2.383 80 S HA -0.116 4.354 4.470 0.000 0.000 0.227 80 S C 2.099 176.750 174.600 0.085 0.000 1.026 80 S CA 1.508 59.778 58.200 0.116 0.000 0.981 80 S CB -0.191 63.070 63.200 0.103 0.000 0.818 80 S HN 0.562 nan 8.310 nan 0.000 0.472 81 A N 1.770 124.623 122.820 0.054 0.000 1.855 81 A HA 0.141 4.461 4.320 0.000 0.000 0.215 81 A C 2.263 179.886 177.584 0.064 0.000 1.191 81 A CA 1.403 53.467 52.037 0.045 0.000 0.613 81 A CB -1.042 17.971 19.000 0.022 0.000 0.829 81 A HN 0.557 nan 8.150 nan 0.000 0.442 82 L N -0.547 120.719 121.223 0.071 0.000 2.051 82 L HA -0.243 4.097 4.340 0.000 0.000 0.214 82 L C 2.454 179.414 176.870 0.151 0.000 1.076 82 L CA 1.518 56.434 54.840 0.127 0.000 0.758 82 L CB -0.471 41.630 42.059 0.071 0.000 0.890 82 L HN 0.395 nan 8.230 nan 0.000 0.433 83 I N -0.740 119.887 120.570 0.096 0.000 2.493 83 I HA -0.247 3.923 4.170 0.000 0.000 0.254 83 I C 2.502 178.665 176.117 0.077 0.000 1.160 83 I CA 0.993 62.334 61.300 0.069 0.000 1.445 83 I CB -0.190 37.838 38.000 0.047 0.000 1.086 83 I HN 0.219 nan 8.210 nan 0.000 0.433 84 A N 0.009 122.879 122.820 0.083 0.000 2.072 84 A HA 0.172 4.492 4.320 0.000 0.000 0.216 84 A C 2.349 179.944 177.584 0.018 0.000 1.156 84 A CA 1.080 53.153 52.037 0.060 0.000 0.701 84 A CB -0.333 18.702 19.000 0.059 0.000 0.816 84 A HN 0.374 nan 8.150 nan 0.000 0.458 85 A N -1.717 121.107 122.820 0.007 0.000 2.081 85 A HA 0.045 4.365 4.320 0.000 0.000 0.214 85 A C 1.608 179.038 177.584 -0.257 0.000 1.158 85 A CA 0.836 52.799 52.037 -0.123 0.000 0.724 85 A CB -0.414 18.500 19.000 -0.143 0.000 0.826 85 A HN 0.620 nan 8.150 nan 0.000 0.463 86 H N -1.407 117.659 119.070 -0.006 0.000 2.784 86 H HA 0.155 4.711 4.556 0.000 0.000 0.273 86 H C 1.081 176.400 175.328 -0.016 0.000 1.112 86 H CA 0.308 56.350 56.048 -0.011 0.000 1.162 86 H CB -0.432 29.322 29.762 -0.013 0.000 1.586 86 H HN 0.670 nan 8.280 nan 0.000 0.548 87 N N 2.584 121.320 118.700 0.061 0.000 2.712 87 N HA -0.134 4.606 4.740 0.000 0.000 0.263 87 N C -2.372 173.148 175.510 0.017 0.000 0.954 87 N CA 0.498 53.565 53.050 0.028 0.000 0.812 87 N CB -1.739 36.758 38.487 0.017 0.000 0.912 87 N HN 0.299 nan 8.380 nan 0.000 0.551 88 P HA 0.203 nan 4.420 nan 0.000 0.272 88 P C 1.085 178.356 177.300 -0.047 0.000 1.223 88 P CA 0.459 63.551 63.100 -0.013 0.000 0.784 88 P CB 1.432 33.112 31.700 -0.034 0.000 0.923 89 S N 1.485 117.170 115.700 -0.025 0.000 2.395 89 S HA 0.039 4.510 4.470 0.000 0.000 0.225 89 S C 0.715 175.288 174.600 -0.044 0.000 1.027 89 S CA 0.549 58.740 58.200 -0.016 0.000 0.965 89 S CB -0.256 62.962 63.200 0.031 0.000 0.812 89 S HN 0.317 nan 8.310 nan 0.000 0.482 90 V N 1.616 121.503 119.914 -0.046 0.000 2.686 90 V HA 0.678 4.798 4.120 0.000 0.000 0.306 90 V C -0.901 175.135 176.094 -0.095 0.000 1.065 90 V CA -0.675 61.575 62.300 -0.083 0.000 0.894 90 V CB 1.826 33.624 31.823 -0.041 0.000 1.004 90 V HN 0.362 nan 8.190 nan 0.000 0.424 91 V N 6.609 126.448 119.914 -0.124 0.000 2.448 91 V HA 0.666 4.786 4.120 0.000 0.000 0.295 91 V C -0.854 175.194 176.094 -0.078 0.000 1.025 91 V CA -0.385 61.860 62.300 -0.091 0.000 0.859 91 V CB 1.569 33.342 31.823 -0.084 0.000 0.988 91 V HN 0.724 nan 8.190 nan 0.000 0.431 92 L N 6.794 127.976 121.223 -0.069 0.000 2.275 92 L HA 0.558 4.898 4.340 0.000 0.000 0.288 92 L C -0.748 176.105 176.870 -0.027 0.000 1.046 92 L CA -0.544 54.253 54.840 -0.072 0.000 0.805 92 L CB 1.423 43.414 42.059 -0.114 0.000 1.193 92 L HN 0.465 nan 8.230 nan 0.000 0.426 93 L N 4.921 126.138 121.223 -0.010 0.000 2.322 93 L HA 0.647 4.988 4.340 0.000 0.000 0.269 93 L C -2.298 174.579 176.870 0.012 0.000 1.012 93 L CA -2.132 52.720 54.840 0.019 0.000 0.815 93 L CB 1.278 43.339 42.059 0.003 0.000 1.295 93 L HN 0.284 nan 8.230 nan 0.000 0.438 94 P HA 0.142 nan 4.420 nan 0.000 0.275 94 P C -1.087 176.235 177.300 0.036 0.000 1.227 94 P CA -0.263 62.848 63.100 0.019 0.000 0.781 94 P CB 0.323 32.016 31.700 -0.010 0.000 0.906 95 H N 2.232 121.284 119.070 -0.029 0.000 3.089 95 H HA 0.402 4.958 4.556 0.000 0.000 0.262 95 H C -0.118 175.178 175.328 -0.053 0.000 1.160 95 H CA 0.561 56.584 56.048 -0.043 0.000 1.482 95 H CB -0.279 29.467 29.762 -0.026 0.000 1.511 95 H HN 0.344 nan 8.280 nan 0.000 0.483 96 S N 1.828 117.363 115.700 -0.274 0.000 2.671 96 S HA 0.225 4.695 4.470 0.000 0.000 0.277 96 S C 0.728 175.152 174.600 -0.293 0.000 1.165 96 S CA -0.475 57.589 58.200 -0.227 0.000 0.822 96 S CB 0.995 64.092 63.200 -0.172 0.000 1.150 96 S HN 0.215 nan 8.310 nan 0.000 0.479 97 V N 1.114 120.889 119.914 -0.232 0.000 2.490 97 V HA -0.119 4.001 4.120 0.000 0.000 0.250 97 V C 1.981 177.886 176.094 -0.315 0.000 1.061 97 V CA 2.207 64.376 62.300 -0.219 0.000 1.064 97 V CB -1.050 30.687 31.823 -0.145 0.000 0.670 97 V HN 0.844 nan 8.190 nan 0.000 0.461 98 D N 0.042 120.164 120.400 -0.463 0.000 2.117 98 D HA -0.104 4.536 4.640 0.000 0.000 0.198 98 D C 2.490 178.277 176.300 -0.855 0.000 0.982 98 D CA 1.627 55.042 54.000 -0.975 0.000 0.828 98 D CB -0.139 40.051 40.800 -1.017 0.000 0.967 98 D HN 0.349 nan 8.370 nan 0.000 0.464 99 S N -0.041 115.412 115.700 -0.411 0.000 2.371 99 S HA 0.006 4.476 4.470 0.000 0.000 0.224 99 S C 2.010 176.482 174.600 -0.213 0.000 1.029 99 S CA 0.245 58.304 58.200 -0.235 0.000 0.978 99 S CB -0.121 62.953 63.200 -0.211 0.000 0.833 99 S HN 0.274 nan 8.310 nan 0.000 0.466 100 L N 1.209 122.289 121.223 -0.239 0.000 2.556 100 L HA -0.105 4.235 4.340 0.000 0.000 0.230 100 L C 2.318 179.171 176.870 -0.028 0.000 1.163 100 L CA 0.873 55.626 54.840 -0.145 0.000 0.819 100 L CB -1.084 40.877 42.059 -0.164 0.000 0.939 100 L HN 0.383 nan 8.230 nan 0.000 0.452 101 G N -0.439 108.371 108.800 0.016 0.000 2.494 101 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 101 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 101 G C 1.226 176.346 174.900 0.367 0.000 1.140 101 G CA 0.846 46.084 45.100 0.229 0.000 0.801 101 G HN 0.643 nan 8.290 nan 0.000 0.536 102 Y N -3.535 116.833 120.300 0.112 0.000 2.449 102 Y HA 0.616 5.166 4.550 0.000 0.000 0.278 102 Y C 2.272 178.215 175.900 0.070 0.000 1.066 102 Y CA 0.393 58.569 58.100 0.127 0.000 1.166 102 Y CB -0.070 38.528 38.460 0.231 0.000 1.346 102 Y HN 0.063 nan 8.280 nan 0.000 0.562 103 A N 1.692 124.239 122.820 -0.456 0.000 1.902 103 A HA -0.169 4.152 4.320 0.000 0.000 0.217 103 A C 2.236 179.606 177.584 -0.356 0.000 1.181 103 A CA 2.394 54.163 52.037 -0.447 0.000 0.623 103 A CB -1.145 17.733 19.000 -0.202 0.000 0.818 103 A HN 0.646 nan 8.150 nan 0.000 0.443 104 S N -0.880 114.720 115.700 -0.168 0.000 2.515 104 S HA -0.040 4.430 4.470 0.000 0.000 0.231 104 S C 1.857 176.307 174.600 -0.249 0.000 0.987 104 S CA 1.203 59.212 58.200 -0.318 0.000 0.936 104 S CB -0.269 62.982 63.200 0.085 0.000 0.766 104 S HN 0.563 nan 8.310 nan 0.000 0.528 105 S N 1.475 117.100 115.700 -0.124 0.000 2.341 105 S HA 0.067 4.537 4.470 0.000 0.000 0.216 105 S C 1.705 176.259 174.600 -0.075 0.000 1.034 105 S CA 0.610 58.779 58.200 -0.051 0.000 0.964 105 S CB -0.719 62.508 63.200 0.045 0.000 0.882 105 S HN 0.392 nan 8.310 nan 0.000 0.469 106 L N 2.290 123.496 121.223 -0.029 0.000 2.082 106 L HA -0.216 4.124 4.340 0.000 0.000 0.223 106 L C 2.474 179.255 176.870 -0.148 0.000 1.086 106 L CA 2.562 57.385 54.840 -0.028 0.000 0.793 106 L CB -1.084 40.997 42.059 0.037 0.000 0.896 106 L HN 0.427 nan 8.230 nan 0.000 0.441 107 A N -2.455 120.150 122.820 -0.359 0.000 1.969 107 A HA -0.130 4.190 4.320 0.000 0.000 0.218 107 A C 2.353 179.763 177.584 -0.289 0.000 1.169 107 A CA 1.740 53.498 52.037 -0.465 0.000 0.635 107 A CB -0.659 17.593 19.000 -1.247 0.000 0.810 107 A HN 0.531 nan 8.150 nan 0.000 0.445 108 S N -0.750 114.812 115.700 -0.230 0.000 2.436 108 S HA 0.045 4.516 4.470 0.000 0.000 0.228 108 S C 2.286 176.811 174.600 -0.125 0.000 1.014 108 S CA 1.468 59.586 58.200 -0.137 0.000 0.950 108 S CB -0.053 63.092 63.200 -0.092 0.000 0.784 108 S HN 0.814 nan 8.310 nan 0.000 0.504 109 K N 1.359 121.674 120.400 -0.143 0.000 2.166 109 K HA 0.126 4.446 4.320 0.000 0.000 0.201 109 K C 1.276 177.751 176.600 -0.208 0.000 1.052 109 K CA 1.205 57.413 56.287 -0.132 0.000 0.969 109 K CB -1.006 31.442 32.500 -0.087 0.000 0.761 109 K HN 0.571 nan 8.250 nan 0.000 0.459 110 T N -3.518 110.827 114.554 -0.349 0.000 2.912 110 T HA 0.530 4.880 4.350 0.000 0.000 0.280 110 T C 0.733 175.153 174.700 -0.467 0.000 0.989 110 T CA -0.163 61.578 62.100 -0.598 0.000 0.995 110 T CB 1.735 69.764 68.868 -1.399 0.000 1.077 110 T HN 0.295 nan 8.240 nan 0.000 0.531 111 G N 1.276 109.844 108.800 -0.388 0.000 3.515 111 G HA2 0.487 4.448 3.960 0.000 0.000 0.288 111 G HA3 0.487 4.448 3.960 0.000 0.000 0.288 111 G C -1.105 173.783 174.900 -0.020 0.000 1.012 111 G CA -0.416 44.599 45.100 -0.142 0.000 1.689 111 G HN 0.535 nan 8.290 nan 0.000 0.572 112 Y N 0.406 120.701 120.300 -0.008 0.000 2.487 112 Y HA 0.617 5.167 4.550 0.000 0.000 0.337 112 Y C 1.017 176.926 175.900 0.016 0.000 1.076 112 Y CA -1.519 56.573 58.100 -0.013 0.000 1.115 112 Y CB 1.576 40.011 38.460 -0.041 0.000 1.235 112 Y HN 0.393 nan 8.280 nan 0.000 0.468 113 G N 1.347 110.236 108.800 0.150 0.000 2.491 113 G HA2 0.292 4.252 3.960 0.000 0.000 0.238 113 G HA3 0.292 4.252 3.960 0.000 0.000 0.238 113 G C -1.648 173.288 174.900 0.061 0.000 1.277 113 G CA 0.148 45.280 45.100 0.054 0.000 0.851 113 G HN 0.381 nan 8.290 nan 0.000 0.573 114 F N 1.548 121.481 119.950 -0.028 0.000 2.588 114 F HA 0.673 5.200 4.527 0.000 0.000 0.318 114 F C -0.310 175.550 175.800 0.099 0.000 1.155 114 F CA -1.117 56.872 58.000 -0.019 0.000 0.967 114 F CB 1.625 40.647 39.000 0.035 0.000 1.236 114 F HN 0.810 nan 8.300 nan 0.000 0.455 115 A N 2.819 125.438 122.820 -0.335 0.000 2.556 115 A HA 0.871 5.191 4.320 0.000 0.000 0.294 115 A C -0.999 176.293 177.584 -0.486 0.000 1.091 115 A CA -0.329 51.489 52.037 -0.366 0.000 0.704 115 A CB 1.632 20.636 19.000 0.005 0.000 1.300 115 A HN 0.940 nan 8.150 nan 0.000 0.406 116 T N -1.770 112.539 114.554 -0.407 0.000 2.893 116 T HA 0.602 4.952 4.350 0.000 0.000 0.291 116 T C -0.457 174.049 174.700 -0.324 0.000 1.028 116 T CA 0.152 62.051 62.100 -0.334 0.000 0.995 116 T CB 1.573 70.290 68.868 -0.252 0.000 1.051 116 T HN 1.192 nan 8.240 nan 0.000 0.470 117 D N 0.392 120.559 120.400 -0.388 0.000 2.705 117 D HA -0.146 4.494 4.640 0.000 0.000 0.240 117 D C -0.531 175.749 176.300 -0.032 0.000 1.137 117 D CA 0.366 54.120 54.000 -0.409 0.000 0.677 117 D CB -1.248 39.090 40.800 -0.770 0.000 1.049 117 D HN 0.563 nan 8.370 nan 0.000 0.427 118 V N 1.895 121.818 119.914 0.016 0.000 2.465 118 V HA 0.311 4.431 4.120 0.000 0.000 0.279 118 V C 0.997 177.232 176.094 0.235 0.000 1.045 118 V CA -0.019 62.299 62.300 0.030 0.000 0.938 118 V CB 1.189 33.007 31.823 -0.009 0.000 0.986 118 V HN 0.311 nan 8.190 nan 0.000 0.467 119 Y N 3.750 124.082 120.300 0.053 0.000 2.626 119 Y HA 0.634 5.185 4.550 0.000 0.000 0.248 119 Y C 0.092 175.965 175.900 -0.045 0.000 1.147 119 Y CA -0.806 57.297 58.100 0.006 0.000 1.219 119 Y CB 0.242 38.649 38.460 -0.089 0.000 1.279 119 Y HN 0.300 nan 8.280 nan 0.000 0.541 120 I N 1.559 122.043 120.570 -0.144 0.000 2.512 120 I HA 0.567 4.737 4.170 0.000 0.000 0.287 120 I C -1.472 174.649 176.117 0.008 0.000 1.069 120 I CA -1.222 60.044 61.300 -0.056 0.000 1.056 120 I CB 2.439 40.350 38.000 -0.147 0.000 1.229 120 I HN -0.103 nan 8.210 nan 0.000 0.429 121 V N 6.360 126.343 119.914 0.115 0.000 2.686 121 V HA 0.656 4.776 4.120 0.000 0.000 0.306 121 V C -1.031 175.074 176.094 0.019 0.000 1.065 121 V CA 0.105 62.430 62.300 0.041 0.000 0.894 121 V CB 2.472 34.307 31.823 0.019 0.000 1.004 121 V HN 1.015 nan 8.190 nan 0.000 0.424 122 E N 4.619 124.782 120.200 -0.062 0.000 2.437 122 E HA 0.444 4.795 4.350 0.000 0.000 0.280 122 E C -2.075 174.435 176.600 -0.150 0.000 1.044 122 E CA -0.949 55.423 56.400 -0.047 0.000 0.826 122 E CB 1.735 31.440 29.700 0.008 0.000 1.358 122 E HN 0.472 nan 8.360 nan 0.000 0.459 123 Y N 0.593 120.910 120.300 0.028 0.000 2.328 123 Y HA 0.252 4.802 4.550 0.000 0.000 0.337 123 Y C -0.053 175.857 175.900 0.017 0.000 1.008 123 Y CA -0.488 57.627 58.100 0.025 0.000 1.129 123 Y CB 2.118 40.591 38.460 0.021 0.000 1.185 123 Y HN 0.384 nan 8.280 nan 0.000 0.476 124 Q N 3.575 123.484 119.800 0.182 0.000 2.636 124 Q HA 0.309 4.649 4.340 0.000 0.000 0.233 124 Q C 0.739 176.807 176.000 0.112 0.000 1.143 124 Q CA 0.160 56.028 55.803 0.110 0.000 0.969 124 Q CB 0.938 29.709 28.738 0.054 0.000 1.185 124 Q HN 1.078 nan 8.270 nan 0.000 0.546 125 G N 2.611 111.470 108.800 0.098 0.000 2.675 125 G HA2 -0.345 3.615 3.960 0.000 0.000 0.312 125 G HA3 -0.345 3.615 3.960 0.000 0.000 0.312 125 G C 0.389 175.336 174.900 0.080 0.000 1.186 125 G CA 0.438 45.578 45.100 0.067 0.000 0.965 125 G HN 0.590 nan 8.290 nan 0.000 0.548 126 D N 1.521 121.974 120.400 0.088 0.000 2.440 126 D HA 0.381 5.021 4.640 0.000 0.000 0.216 126 D C 0.205 176.633 176.300 0.213 0.000 1.150 126 D CA 0.205 54.246 54.000 0.069 0.000 0.832 126 D CB 0.696 41.507 40.800 0.018 0.000 0.992 126 D HN 0.286 nan 8.370 nan 0.000 0.502 127 E N 0.800 121.164 120.200 0.274 0.000 2.129 127 E HA 0.267 4.617 4.350 0.000 0.000 0.268 127 E C -0.990 175.721 176.600 0.186 0.000 0.900 127 E CA -0.804 55.737 56.400 0.235 0.000 0.755 127 E CB 1.154 30.921 29.700 0.112 0.000 1.117 127 E HN -0.064 nan 8.360 nan 0.000 0.410 128 L N 4.965 126.229 121.223 0.069 0.000 2.477 128 L HA 0.223 4.563 4.340 0.000 0.000 0.272 128 L C -1.046 175.776 176.870 -0.079 0.000 1.157 128 L CA 0.210 54.901 54.840 -0.248 0.000 0.889 128 L CB 0.515 42.455 42.059 -0.198 0.000 1.158 128 L HN 0.358 nan 8.230 nan 0.000 0.473 129 V N 5.741 125.575 119.914 -0.133 0.000 2.448 129 V HA 0.816 4.936 4.120 0.000 0.000 0.295 129 V C 0.193 176.235 176.094 -0.087 0.000 1.025 129 V CA -0.303 61.928 62.300 -0.115 0.000 0.859 129 V CB 1.229 32.993 31.823 -0.098 0.000 0.988 129 V HN 0.977 nan 8.190 nan 0.000 0.431 130 A N 3.580 126.345 122.820 -0.091 0.000 2.356 130 A HA 0.940 5.260 4.320 0.000 0.000 0.323 130 A C -0.200 177.293 177.584 -0.152 0.000 1.119 130 A CA -0.555 51.443 52.037 -0.064 0.000 0.790 130 A CB 1.709 20.748 19.000 0.066 0.000 1.273 130 A HN 0.703 nan 8.150 nan 0.000 0.452 131 T N 1.332 115.755 114.554 -0.219 0.000 2.861 131 T HA 0.696 5.046 4.350 0.000 0.000 0.287 131 T C -0.216 174.147 174.700 -0.562 0.000 1.003 131 T CA -0.617 61.270 62.100 -0.354 0.000 0.977 131 T CB 1.335 69.965 68.868 -0.398 0.000 0.996 131 T HN 0.917 nan 8.240 nan 0.000 0.448 132 R N 0.392 120.633 120.500 -0.431 0.000 2.831 132 R HA 0.852 5.192 4.340 0.000 0.000 0.266 132 R C -0.004 176.299 176.300 0.004 0.000 1.051 132 R CA -1.228 54.741 56.100 -0.219 0.000 0.943 132 R CB 0.734 30.980 30.300 -0.090 0.000 1.228 132 R HN 0.687 nan 8.270 nan 0.000 0.467 133 G N -0.848 108.114 108.800 0.270 0.000 2.580 133 G HA2 0.540 4.500 3.960 0.000 0.000 0.278 133 G HA3 0.540 4.500 3.960 0.000 0.000 0.278 133 G C -0.640 174.284 174.900 0.040 0.000 1.212 133 G CA -0.367 44.841 45.100 0.180 0.000 0.939 133 G HN 0.714 nan 8.290 nan 0.000 0.513 134 G N -2.728 106.096 108.800 0.040 0.000 2.694 134 G HA2 0.490 4.451 3.960 0.000 0.000 0.290 134 G HA3 0.490 4.451 3.960 0.000 0.000 0.290 134 G C -0.922 173.985 174.900 0.012 0.000 1.386 134 G CA -0.881 44.192 45.100 -0.045 0.000 0.872 134 G HN 0.712 nan 8.290 nan 0.000 0.475 135 Y N -0.195 120.106 120.300 0.003 0.000 2.981 135 Y HA -0.286 4.264 4.550 0.000 0.000 0.204 135 Y C 1.280 177.179 175.900 -0.001 0.000 1.265 135 Y CA 1.101 59.202 58.100 0.002 0.000 0.941 135 Y CB -1.087 37.374 38.460 0.002 0.000 1.254 135 Y HN 1.014 nan 8.280 nan 0.000 0.469 136 N N 0.523 119.240 118.700 0.030 0.000 2.714 136 N HA -0.287 4.453 4.740 0.000 0.000 0.253 136 N C 0.083 175.607 175.510 0.024 0.000 1.024 136 N CA 1.548 54.609 53.050 0.019 0.000 0.726 136 N CB -0.415 38.085 38.487 0.021 0.000 0.908 136 N HN 0.541 nan 8.380 nan 0.000 0.542 137 Q N -2.577 117.237 119.800 0.023 0.000 2.460 137 Q HA -0.234 4.106 4.340 0.000 0.000 0.248 137 Q C 0.546 176.572 176.000 0.044 0.000 0.847 137 Q CA 1.820 57.634 55.803 0.017 0.000 1.214 137 Q CB -1.883 26.832 28.738 -0.040 0.000 1.523 137 Q HN 0.863 nan 8.270 nan 0.000 0.602 138 K N -0.090 120.358 120.400 0.079 0.000 2.418 138 K HA 0.165 4.485 4.320 0.000 0.000 0.195 138 K C 1.038 177.689 176.600 0.085 0.000 1.035 138 K CA 0.979 57.314 56.287 0.079 0.000 1.003 138 K CB 0.585 33.138 32.500 0.088 0.000 0.793 138 K HN 0.296 nan 8.250 nan 0.000 0.494 139 V N -1.976 118.004 119.914 0.110 0.000 3.159 139 V HA 0.469 4.589 4.120 0.000 0.000 0.308 139 V C -1.372 174.784 176.094 0.102 0.000 1.190 139 V CA -1.400 60.958 62.300 0.098 0.000 1.037 139 V CB 1.950 33.843 31.823 0.116 0.000 1.060 139 V HN -0.129 nan 8.190 nan 0.000 0.437 140 N N 0.494 119.239 118.700 0.076 0.000 2.495 140 N HA 0.780 5.520 4.740 0.000 0.000 0.280 140 N C -0.960 174.555 175.510 0.009 0.000 1.168 140 N CA -0.357 52.725 53.050 0.054 0.000 0.978 140 N CB 1.772 40.270 38.487 0.018 0.000 1.191 140 N HN 0.713 nan 8.380 nan 0.000 0.497 141 V N 0.595 120.486 119.914 -0.039 0.000 2.577 141 V HA 0.294 4.414 4.120 0.000 0.000 0.303 141 V C -0.414 175.616 176.094 -0.107 0.000 1.042 141 V CA -0.689 61.581 62.300 -0.051 0.000 0.872 141 V CB 1.863 33.659 31.823 -0.044 0.000 0.998 141 V HN 0.564 nan 8.190 nan 0.000 0.423 142 E N 2.957 123.095 120.200 -0.103 0.000 2.183 142 E HA 0.766 5.116 4.350 0.000 0.000 0.271 142 E C -1.375 175.128 176.600 -0.161 0.000 0.919 142 E CA -0.478 55.842 56.400 -0.134 0.000 0.781 142 E CB 2.268 31.903 29.700 -0.108 0.000 1.140 142 E HN 0.624 nan 8.360 nan 0.000 0.402 143 V N 0.729 120.507 119.914 -0.227 0.000 3.012 143 V HA 0.595 4.715 4.120 0.000 0.000 0.307 143 V C -1.208 174.541 176.094 -0.575 0.000 1.166 143 V CA -0.958 61.133 62.300 -0.349 0.000 0.974 143 V CB 1.935 33.541 31.823 -0.363 0.000 1.040 143 V HN 0.736 nan 8.190 nan 0.000 0.428 144 D N 2.387 122.394 120.400 -0.654 0.000 2.654 144 D HA 0.660 5.301 4.640 0.000 0.000 0.255 144 D C -0.850 174.836 176.300 -1.023 0.000 1.101 144 D CA -1.099 52.462 54.000 -0.732 0.000 1.116 144 D CB 1.578 42.216 40.800 -0.269 0.000 1.348 144 D HN 0.501 nan 8.370 nan 0.000 0.609 145 F N -0.614 119.334 119.950 -0.003 0.000 2.646 145 F HA 0.303 4.830 4.527 0.000 0.000 0.336 145 F C -2.242 173.577 175.800 0.032 0.000 1.437 145 F CA -1.599 56.413 58.000 0.019 0.000 1.142 145 F CB 1.379 40.392 39.000 0.023 0.000 1.530 145 F HN -0.097 nan 8.300 nan 0.000 0.591 146 P HA 0.115 nan 4.420 nan 0.000 0.262 146 P C 0.771 178.136 177.300 0.108 0.000 1.199 146 P CA 0.904 64.059 63.100 0.091 0.000 0.763 146 P CB 0.997 32.725 31.700 0.046 0.000 0.790 147 G N 2.277 111.140 108.800 0.105 0.000 2.212 147 G HA2 -0.174 3.786 3.960 0.000 0.000 0.255 147 G HA3 -0.174 3.786 3.960 0.000 0.000 0.255 147 G C -0.224 174.740 174.900 0.107 0.000 1.062 147 G CA -0.350 44.805 45.100 0.092 0.000 0.815 147 G HN 0.563 nan 8.290 nan 0.000 0.497 148 K N -0.038 120.440 120.400 0.128 0.000 2.397 148 K HA 0.560 4.880 4.320 0.000 0.000 0.253 148 K C 0.965 177.624 176.600 0.097 0.000 0.932 148 K CA -0.238 56.124 56.287 0.126 0.000 0.795 148 K CB 1.800 34.388 32.500 0.147 0.000 1.159 148 K HN 0.102 nan 8.250 nan 0.000 0.424 149 S N 0.462 116.213 115.700 0.085 0.000 2.446 149 S HA -0.002 4.468 4.470 0.000 0.000 0.225 149 S C 0.630 175.231 174.600 0.001 0.000 1.016 149 S CA 0.534 58.766 58.200 0.053 0.000 0.943 149 S CB 0.209 63.441 63.200 0.054 0.000 0.786 149 S HN 0.570 nan 8.310 nan 0.000 0.508 150 T N 2.133 116.671 114.554 -0.025 0.000 2.841 150 T HA 0.628 4.978 4.350 0.000 0.000 0.283 150 T C -0.858 173.720 174.700 -0.203 0.000 1.000 150 T CA -0.494 61.482 62.100 -0.207 0.000 0.977 150 T CB 2.161 70.688 68.868 -0.567 0.000 0.979 150 T HN -0.094 nan 8.240 nan 0.000 0.446 151 V N 3.092 122.848 119.914 -0.263 0.000 2.588 151 V HA 0.520 4.640 4.120 0.000 0.000 0.304 151 V C -0.393 175.529 176.094 -0.286 0.000 1.042 151 V CA -0.832 61.248 62.300 -0.366 0.000 0.877 151 V CB 2.023 33.465 31.823 -0.634 0.000 0.996 151 V HN 0.704 nan 8.190 nan 0.000 0.425 152 V N 6.326 126.134 119.914 -0.177 0.000 2.398 152 V HA 0.532 4.652 4.120 0.000 0.000 0.286 152 V C -0.237 175.853 176.094 -0.007 0.000 1.026 152 V CA -0.344 61.929 62.300 -0.045 0.000 0.868 152 V CB 1.504 33.382 31.823 0.092 0.000 0.982 152 V HN 0.638 nan 8.190 nan 0.000 0.443 153 L N 4.075 125.262 121.223 -0.060 0.000 2.342 153 L HA 0.666 5.006 4.340 0.000 0.000 0.271 153 L C 0.237 177.082 176.870 -0.041 0.000 1.008 153 L CA -0.550 54.238 54.840 -0.086 0.000 0.818 153 L CB 2.553 44.546 42.059 -0.111 0.000 1.296 153 L HN 0.725 nan 8.230 nan 0.000 0.427 154 T N 0.397 114.916 114.554 -0.057 0.000 2.770 154 T HA 0.521 4.871 4.350 0.000 0.000 0.297 154 T C -0.168 174.549 174.700 0.027 0.000 0.997 154 T CA -0.688 61.428 62.100 0.026 0.000 0.949 154 T CB 0.318 69.278 68.868 0.153 0.000 0.941 154 T HN 0.200 nan 8.240 nan 0.000 0.457 155 I N 3.231 123.824 120.570 0.040 0.000 2.441 155 I HA 0.279 4.449 4.170 0.000 0.000 0.287 155 I C 1.156 177.365 176.117 0.153 0.000 1.049 155 I CA -0.554 60.798 61.300 0.087 0.000 1.381 155 I CB 0.597 38.600 38.000 0.004 0.000 1.409 155 I HN 0.744 nan 8.210 nan 0.000 0.523 156 R N 7.174 127.787 120.500 0.188 0.000 2.502 156 R HA 0.092 4.432 4.340 0.000 0.000 0.292 156 R C -2.249 174.145 176.300 0.157 0.000 0.998 156 R CA -0.985 55.206 56.100 0.152 0.000 1.056 156 R CB 0.216 30.583 30.300 0.112 0.000 0.939 156 R HN 0.328 nan 8.270 nan 0.000 0.411 157 P HA 0.021 nan 4.420 nan 0.000 0.268 157 P C -0.555 176.776 177.300 0.052 0.000 1.205 157 P CA 0.288 63.432 63.100 0.074 0.000 0.771 157 P CB 1.001 32.722 31.700 0.035 0.000 0.858 158 S N -0.466 115.267 115.700 0.054 0.000 2.990 158 S HA -0.112 4.358 4.470 0.000 0.000 0.273 158 S C 0.814 175.406 174.600 -0.014 0.000 1.323 158 S CA 0.802 59.011 58.200 0.015 0.000 1.084 158 S CB -1.771 61.421 63.200 -0.013 0.000 1.323 158 S HN 0.333 nan 8.310 nan 0.000 0.682 159 V N -0.928 118.977 119.914 -0.015 0.000 2.911 159 V HA 0.340 4.460 4.120 0.000 0.000 0.237 159 V C 0.621 176.559 176.094 -0.260 0.000 1.156 159 V CA 0.822 63.006 62.300 -0.193 0.000 1.180 159 V CB -0.025 31.616 31.823 -0.304 0.000 0.932 159 V HN 0.445 nan 8.190 nan 0.000 0.483 160 F N 1.714 121.674 119.950 0.016 0.000 2.396 160 F HA 0.557 5.084 4.527 0.000 0.000 0.343 160 F C 0.697 176.502 175.800 0.008 0.000 1.104 160 F CA -0.395 57.613 58.000 0.014 0.000 1.161 160 F CB 0.405 39.413 39.000 0.014 0.000 1.146 160 F HN -0.031 nan 8.300 nan 0.000 0.522 161 K N 4.773 125.266 120.400 0.155 0.000 2.258 161 K HA 0.469 4.789 4.320 0.000 0.000 0.284 161 K C -2.757 173.900 176.600 0.094 0.000 1.051 161 K CA -1.993 54.347 56.287 0.088 0.000 0.923 161 K CB -0.427 32.101 32.500 0.047 0.000 1.046 161 K HN 0.447 nan 8.250 nan 0.000 0.474 162 P HA 0.226 nan 4.420 nan 0.000 0.271 162 P C -0.563 176.761 177.300 0.039 0.000 1.218 162 P CA -0.582 62.549 63.100 0.051 0.000 0.780 162 P CB 0.530 32.252 31.700 0.037 0.000 0.901 163 L N 0.479 121.722 121.223 0.033 0.000 2.456 163 L HA 0.380 4.720 4.340 0.000 0.000 0.257 163 L C 1.262 178.145 176.870 0.021 0.000 1.162 163 L CA -0.419 54.437 54.840 0.027 0.000 0.808 163 L CB -1.012 41.061 42.059 0.024 0.000 1.136 163 L HN 0.494 nan 8.230 nan 0.000 0.466 164 E N 0.032 120.243 120.200 0.019 0.000 2.227 164 E HA 0.543 4.893 4.350 0.000 0.000 0.282 164 E C 0.504 177.113 176.600 0.014 0.000 1.015 164 E CA -0.060 56.349 56.400 0.016 0.000 0.823 164 E CB 0.779 30.487 29.700 0.014 0.000 1.081 164 E HN 1.071 nan 8.360 nan 0.000 0.396 165 G N 0.074 108.883 108.800 0.014 0.000 2.757 165 G HA2 0.402 4.362 3.960 0.000 0.000 0.638 165 G HA3 0.402 4.362 3.960 0.000 0.000 0.638 165 G C 0.483 175.390 174.900 0.013 0.000 1.344 165 G CA -0.191 44.917 45.100 0.013 0.000 0.855 165 G HN 1.952 nan 8.290 nan 0.000 0.537 166 A N -0.341 122.486 122.820 0.012 0.000 2.386 166 A HA 0.864 5.184 4.320 0.000 0.000 0.248 166 A C 1.091 178.681 177.584 0.011 0.000 1.082 166 A CA 1.356 53.400 52.037 0.012 0.000 0.789 166 A CB 0.755 nan 19.000 nan 0.000 1.025 166 A HN 2.514 nan 8.150 nan 0.000 0.490 167 G N -0.977 107.830 108.800 0.011 0.000 2.949 167 G HA2 0.552 4.512 3.960 0.000 0.000 0.285 167 G HA3 0.552 4.512 3.960 0.000 0.000 0.285 167 G C -0.462 174.443 174.900 0.010 0.000 1.395 167 G CA 0.217 45.322 45.100 0.010 0.000 0.901 167 G HN 1.474 nan 8.290 nan 0.000 0.519 168 S N 0.940 116.645 115.700 0.009 0.000 2.204 168 S HA 0.450 4.920 4.470 0.000 0.000 0.178 168 S C -2.385 172.220 174.600 0.008 0.000 1.493 168 S CA -0.881 57.324 58.200 0.009 0.000 1.266 168 S CB 0.935 64.139 63.200 0.007 0.000 1.232 168 S HN 0.608 nan 8.310 nan 0.000 0.406 169 P HA 0.180 nan 4.420 nan 0.000 0.269 169 P C 0.103 177.409 177.300 0.010 0.000 1.209 169 P CA -0.223 62.882 63.100 0.008 0.000 0.776 169 P CB 0.726 32.430 31.700 0.006 0.000 0.876 170 V N 2.826 122.747 119.914 0.012 0.000 2.617 170 V HA -0.056 4.064 4.120 0.000 0.000 0.304 170 V C 0.949 177.053 176.094 0.017 0.000 1.040 170 V CA 0.305 62.615 62.300 0.015 0.000 1.149 170 V CB 0.579 32.414 31.823 0.020 0.000 0.914 170 V HN 0.275 nan 8.190 nan 0.000 0.487 171 V N 4.981 124.904 119.914 0.016 0.000 2.716 171 V HA 0.730 4.851 4.120 0.000 0.000 0.304 171 V C 0.155 176.262 176.094 0.022 0.000 1.053 171 V CA -0.138 62.173 62.300 0.017 0.000 0.984 171 V CB 2.032 33.863 31.823 0.013 0.000 1.021 171 V HN 1.081 nan 8.190 nan 0.000 0.467 172 S N 2.383 118.099 115.700 0.027 0.000 2.546 172 S HA 0.509 4.979 4.470 0.000 0.000 0.272 172 S C -1.039 173.577 174.600 0.026 0.000 1.140 172 S CA -1.062 57.155 58.200 0.029 0.000 0.920 172 S CB 1.399 64.626 63.200 0.046 0.000 1.083 172 S HN 0.629 nan 8.310 nan 0.000 0.476 173 N N 0.958 119.668 118.700 0.017 0.000 2.467 173 N HA 0.561 5.301 4.740 0.000 0.000 0.262 173 N C -0.355 175.165 175.510 0.016 0.000 1.234 173 N CA -0.317 52.741 53.050 0.013 0.000 0.952 173 N CB 1.683 40.173 38.487 0.005 0.000 1.158 173 N HN 0.966 nan 8.380 nan 0.000 0.463 174 V N -1.401 118.520 119.914 0.011 0.000 3.120 174 V HA 0.450 4.570 4.120 0.000 0.000 0.303 174 V C -1.593 174.498 176.094 -0.004 0.000 1.238 174 V CA -0.948 61.355 62.300 0.006 0.000 1.008 174 V CB 2.584 34.416 31.823 0.016 0.000 1.064 174 V HN 0.424 nan 8.190 nan 0.000 0.434 175 D N 2.525 122.920 120.400 -0.007 0.000 2.217 175 D HA 0.786 5.426 4.640 0.000 0.000 0.248 175 D C 0.279 176.569 176.300 -0.017 0.000 1.008 175 D CA 0.389 54.382 54.000 -0.013 0.000 0.914 175 D CB 2.063 42.856 40.800 -0.011 0.000 1.182 175 D HN 1.130 nan 8.370 nan 0.000 0.451 176 A N 2.174 124.979 122.820 -0.025 0.000 2.287 176 A HA 0.580 4.900 4.320 0.000 0.000 0.273 176 A C -2.036 175.534 177.584 -0.025 0.000 1.091 176 A CA -0.885 51.132 52.037 -0.034 0.000 0.817 176 A CB -0.240 18.729 19.000 -0.052 0.000 1.069 176 A HN 0.354 nan 8.150 nan 0.000 0.492 177 P HA 0.038 nan 4.420 nan 0.000 0.276 177 P C 0.064 177.353 177.300 -0.018 0.000 1.264 177 P CA -0.009 63.081 63.100 -0.017 0.000 0.815 177 P CB 0.315 32.007 31.700 -0.014 0.000 1.121 178 S N -0.096 115.595 115.700 -0.015 0.000 3.812 178 S HA 0.245 4.715 4.470 0.000 0.000 0.195 178 S C -0.235 174.355 174.600 -0.017 0.000 1.460 178 S CA -0.547 57.644 58.200 -0.015 0.000 1.052 178 S CB -1.335 61.857 63.200 -0.012 0.000 1.385 178 S HN 0.268 nan 8.310 nan 0.000 0.490 179 V N 0.638 120.540 119.914 -0.021 0.000 2.333 179 V HA 0.829 4.949 4.120 0.000 0.000 0.274 179 V C -0.038 176.041 176.094 -0.025 0.000 1.028 179 V CA -0.828 61.459 62.300 -0.022 0.000 0.851 179 V CB 0.509 32.317 31.823 -0.025 0.000 1.000 179 V HN 0.499 nan 8.190 nan 0.000 0.456 180 Q N 3.123 122.910 119.800 -0.022 0.000 2.279 180 Q HA 0.652 4.992 4.340 0.000 0.000 0.256 180 Q C 0.242 176.226 176.000 -0.027 0.000 0.937 180 Q CA 0.201 55.990 55.803 -0.023 0.000 0.933 180 Q CB 1.381 30.108 28.738 -0.018 0.000 1.189 180 Q HN 1.359 nan 8.270 nan 0.000 0.417 181 S N 0.995 116.675 115.700 -0.034 0.000 2.617 181 S HA 0.479 4.950 4.470 0.000 0.000 0.283 181 S C 0.361 174.938 174.600 -0.039 0.000 1.189 181 S CA -0.493 57.682 58.200 -0.043 0.000 1.036 181 S CB 0.827 63.991 63.200 -0.061 0.000 1.014 181 S HN 0.724 nan 8.310 nan 0.000 0.522 182 R N 1.404 121.881 120.500 -0.038 0.000 2.388 182 R HA 0.222 4.562 4.340 0.000 0.000 0.247 182 R C 0.167 176.446 176.300 -0.034 0.000 0.931 182 R CA -0.050 56.032 56.100 -0.030 0.000 1.082 182 R CB 0.284 30.572 30.300 -0.021 0.000 1.135 182 R HN 0.664 nan 8.270 nan 0.000 0.525 183 S N -0.962 114.708 115.700 -0.049 0.000 2.697 183 S HA 0.545 5.015 4.470 0.000 0.000 0.289 183 S C -1.192 173.370 174.600 -0.063 0.000 1.149 183 S CA -0.925 57.244 58.200 -0.053 0.000 0.850 183 S CB 2.474 65.638 63.200 -0.059 0.000 1.151 183 S HN -0.048 nan 8.310 nan 0.000 0.491 184 Q N 0.769 120.532 119.800 -0.062 0.000 2.281 184 Q HA 0.477 4.817 4.340 0.000 0.000 0.263 184 Q C -2.147 173.808 176.000 -0.075 0.000 0.989 184 Q CA -0.240 55.523 55.803 -0.065 0.000 0.852 184 Q CB 1.461 30.169 28.738 -0.049 0.000 1.337 184 Q HN 0.726 nan 8.270 nan 0.000 0.418 185 N N 3.722 122.366 118.700 -0.093 0.000 2.430 185 N HA 0.218 4.958 4.740 0.000 0.000 0.265 185 N C -0.206 175.229 175.510 -0.125 0.000 1.100 185 N CA -0.176 52.801 53.050 -0.123 0.000 0.961 185 N CB 0.927 39.323 38.487 -0.152 0.000 1.075 185 N HN 0.481 nan 8.380 nan 0.000 0.478 186 K N 0.895 121.220 120.400 -0.124 0.000 3.336 186 K HA 0.272 4.593 4.320 0.000 0.000 0.260 186 K C -0.037 176.467 176.600 -0.161 0.000 1.053 186 K CA -0.161 56.061 56.287 -0.108 0.000 1.662 186 K CB -0.034 32.423 32.500 -0.071 0.000 2.392 186 K HN 0.384 nan 8.250 nan 0.000 0.748 187 D N 0.206 120.535 120.400 -0.117 0.000 2.283 187 D HA 0.191 4.832 4.640 0.000 0.000 0.248 187 D C -0.400 175.831 176.300 -0.114 0.000 1.072 187 D CA -0.047 53.890 54.000 -0.105 0.000 0.929 187 D CB 0.386 41.172 40.800 -0.024 0.000 1.182 187 D HN 0.115 nan 8.370 nan 0.000 0.433 188 Y N -0.032 120.276 120.300 0.014 0.000 2.309 188 Y HA 0.335 4.885 4.550 0.000 0.000 0.327 188 Y C 0.554 176.459 175.900 0.009 0.000 1.172 188 Y CA -0.496 57.612 58.100 0.013 0.000 1.280 188 Y CB 1.078 39.548 38.460 0.017 0.000 1.234 188 Y HN -0.057 nan 8.280 nan 0.000 0.512 189 V N 2.398 122.417 119.914 0.174 0.000 2.769 189 V HA 0.322 4.442 4.120 0.000 0.000 0.312 189 V C -0.681 175.455 176.094 0.070 0.000 1.061 189 V CA -1.019 61.336 62.300 0.091 0.000 0.931 189 V CB 1.934 33.793 31.823 0.060 0.000 1.010 189 V HN 0.632 nan 8.190 nan 0.000 0.433 190 E N 1.707 121.933 120.200 0.044 0.000 2.191 190 E HA 0.661 5.012 4.350 0.000 0.000 0.278 190 E C -0.874 175.737 176.600 0.018 0.000 0.972 190 E CA -0.146 56.268 56.400 0.023 0.000 0.804 190 E CB 1.880 31.589 29.700 0.015 0.000 1.110 190 E HN 0.436 nan 8.360 nan 0.000 0.394 197 I N -0.709 119.866 120.570 0.009 0.000 2.280 197 I HA 0.092 4.262 4.170 0.000 0.000 0.226 197 I C 0.946 177.067 176.117 0.007 0.000 0.970 197 I CA 3.198 64.503 61.300 0.008 0.000 1.279 197 I CB -0.817 37.186 38.000 0.006 0.000 0.984 197 I HN 0.733 nan 8.210 nan 0.000 0.382 198 D N -0.862 119.542 120.400 0.006 0.000 2.686 198 D HA 0.552 5.192 4.640 0.000 0.000 0.249 198 D C -0.559 175.744 176.300 0.006 0.000 1.260 198 D CA -0.184 53.820 54.000 0.005 0.000 0.910 198 D CB 1.524 42.325 40.800 0.003 0.000 1.323 198 D HN 0.804 nan 8.370 nan 0.000 0.561 199 I N 0.951 121.526 120.570 0.009 0.000 2.337 199 I HA 0.275 4.446 4.170 0.000 0.000 0.291 199 I C 1.106 177.232 176.117 0.015 0.000 1.046 199 I CA -0.324 60.982 61.300 0.010 0.000 1.324 199 I CB 1.283 39.289 38.000 0.009 0.000 1.409 199 I HN 0.277 nan 8.210 nan 0.000 0.494 200 T N 0.632 115.196 114.554 0.016 0.000 3.163 200 T HA -0.066 4.284 4.350 0.000 0.000 0.260 200 T C 1.074 175.800 174.700 0.043 0.000 1.156 200 T CA 0.604 62.718 62.100 0.024 0.000 1.072 200 T CB -1.248 67.631 68.868 0.019 0.000 0.937 200 T HN 0.774 nan 8.240 nan 0.000 0.528 201 T N 2.772 117.348 114.554 0.037 0.000 4.118 201 T HA 0.187 4.537 4.350 0.000 0.000 0.256 201 T C 0.656 175.385 174.700 0.047 0.000 1.009 201 T CA -0.167 61.960 62.100 0.044 0.000 0.971 201 T CB -1.299 67.585 68.868 0.027 0.000 1.185 201 T HN 0.328 nan 8.240 nan 0.000 0.649 202 V N 0.288 120.234 119.914 0.053 0.000 3.513 202 V HA 0.290 4.410 4.120 0.000 0.000 0.297 202 V C 1.176 177.323 176.094 0.087 0.000 1.058 202 V CA -0.548 61.787 62.300 0.058 0.000 1.003 202 V CB 1.212 33.059 31.823 0.040 0.000 1.236 202 V HN 0.214 nan 8.190 nan 0.000 0.436 203 D N -1.145 119.316 120.400 0.103 0.000 2.394 203 D HA 0.197 4.838 4.640 0.000 0.000 0.226 203 D C -0.191 176.247 176.300 0.230 0.000 0.990 203 D CA 0.628 54.714 54.000 0.143 0.000 0.902 203 D CB 0.570 41.446 40.800 0.128 0.000 1.038 203 D HN 0.413 nan 8.370 nan 0.000 0.499 204 F N 1.465 121.432 119.950 0.027 0.000 2.612 204 F HA 0.440 4.967 4.527 0.000 0.000 0.332 204 F C -1.596 174.191 175.800 -0.022 0.000 1.167 204 F CA -0.852 57.155 58.000 0.012 0.000 0.970 204 F CB 0.855 39.860 39.000 0.008 0.000 1.234 204 F HN -0.327 nan 8.300 nan 0.000 0.453 205 I N 6.661 127.136 120.570 -0.158 0.000 2.530 205 I HA 0.451 4.622 4.170 0.000 0.000 0.297 205 I C -0.674 175.134 176.117 -0.514 0.000 1.011 205 I CA -0.963 60.094 61.300 -0.406 0.000 1.107 205 I CB 2.313 40.109 38.000 -0.340 0.000 1.285 205 I HN 0.634 nan 8.210 nan 0.000 0.436 206 M N 4.262 123.556 119.600 -0.510 0.000 2.321 206 M HA 0.352 4.832 4.480 0.000 0.000 0.315 206 M C -0.529 175.562 176.300 -0.347 0.000 1.052 206 M CA -0.331 54.755 55.300 -0.358 0.000 0.936 206 M CB 2.245 34.709 32.600 -0.227 0.000 1.639 206 M HN 0.585 nan 8.290 nan 0.000 0.433 207 S N 4.077 119.568 115.700 -0.348 0.000 2.526 207 S HA 0.837 5.307 4.470 0.000 0.000 0.293 207 S C -1.001 173.480 174.600 -0.197 0.000 1.092 207 S CA -0.798 57.243 58.200 -0.265 0.000 0.980 207 S CB 0.978 63.990 63.200 -0.314 0.000 1.048 207 S HN 0.617 nan 8.310 nan 0.000 0.483 208 I N 2.188 122.655 120.570 -0.171 0.000 2.493 208 I HA 0.886 5.056 4.170 0.000 0.000 0.298 208 I C 0.577 176.594 176.117 -0.166 0.000 0.998 208 I CA -0.898 60.252 61.300 -0.250 0.000 1.137 208 I CB 1.668 39.458 38.000 -0.349 0.000 1.310 208 I HN 0.662 nan 8.210 nan 0.000 0.445 209 G N 3.260 111.940 108.800 -0.200 0.000 2.685 209 G HA2 0.383 4.343 3.960 0.000 0.000 0.298 209 G HA3 0.383 4.343 3.960 0.000 0.000 0.298 209 G C 0.261 175.105 174.900 -0.094 0.000 1.277 209 G CA -1.042 43.972 45.100 -0.142 0.000 0.986 209 G HN 0.810 nan 8.290 nan 0.000 0.487 210 R N -0.680 119.786 120.500 -0.056 0.000 2.244 210 R HA -0.141 4.199 4.340 0.000 0.000 0.252 210 R C 2.302 178.617 176.300 0.025 0.000 1.177 210 R CA 2.403 58.507 56.100 0.006 0.000 1.004 210 R CB -0.722 29.569 30.300 -0.015 0.000 0.873 210 R HN 0.626 nan 8.270 nan 0.000 0.469 211 G N 2.179 110.955 108.800 -0.040 0.000 2.513 211 G HA2 -0.357 3.603 3.960 0.000 0.000 0.219 211 G HA3 -0.357 3.603 3.960 0.000 0.000 0.219 211 G C 1.417 176.315 174.900 -0.004 0.000 1.160 211 G CA 1.154 46.224 45.100 -0.051 0.000 0.767 211 G HN 0.626 nan 8.290 nan 0.000 0.571 212 I N -0.506 120.036 120.570 -0.046 0.000 2.597 212 I HA -0.073 4.097 4.170 0.000 0.000 0.262 212 I C 2.078 178.396 176.117 0.335 0.000 1.194 212 I CA 1.904 63.306 61.300 0.170 0.000 1.437 212 I CB -0.394 37.630 38.000 0.040 0.000 1.096 212 I HN 0.483 nan 8.210 nan 0.000 0.451 213 G N 1.070 110.024 108.800 0.256 0.000 3.548 213 G HA2 -0.356 3.604 3.960 0.000 0.000 0.224 213 G HA3 -0.356 3.604 3.960 0.000 0.000 0.224 213 G C -0.010 174.992 174.900 0.171 0.000 1.351 213 G CA 0.814 46.054 45.100 0.234 0.000 0.905 213 G HN 0.676 nan 8.290 nan 0.000 0.561 214 E N -0.999 119.190 120.200 -0.019 0.000 2.407 214 E HA 0.537 4.887 4.350 0.000 0.000 0.279 214 E C 0.269 176.434 176.600 -0.725 0.000 1.012 214 E CA -0.095 56.096 56.400 -0.349 0.000 0.800 214 E CB 0.937 30.526 29.700 -0.185 0.000 1.276 214 E HN 0.263 nan 8.360 nan 0.000 0.452 215 E N 0.517 119.954 120.200 -1.272 0.000 2.160 215 E HA -0.216 4.134 4.350 0.000 0.000 0.195 215 E C 0.989 177.219 176.600 -0.617 0.000 0.991 215 E CA 2.101 57.568 56.400 -1.556 0.000 0.810 215 E CB -0.055 28.702 29.700 -1.572 0.000 0.742 215 E HN 0.695 nan 8.360 nan 0.000 0.466 216 T N -0.066 114.245 114.554 -0.404 0.000 2.778 216 T HA -0.176 4.174 4.350 0.000 0.000 0.269 216 T C 1.424 176.056 174.700 -0.114 0.000 1.050 216 T CA 1.466 63.441 62.100 -0.209 0.000 1.137 216 T CB -0.389 68.382 68.868 -0.161 0.000 0.860 216 T HN 0.130 nan 8.240 nan 0.000 0.468 217 N N 0.855 119.511 118.700 -0.074 0.000 2.463 217 N HA 0.120 4.860 4.740 0.000 0.000 0.181 217 N C 1.814 177.491 175.510 0.279 0.000 1.078 217 N CA 0.209 53.331 53.050 0.119 0.000 0.902 217 N CB -0.429 38.205 38.487 0.246 0.000 0.970 217 N HN 0.337 nan 8.380 nan 0.000 0.451 218 V N 1.473 121.475 119.914 0.146 0.000 2.220 218 V HA -0.287 3.833 4.120 0.000 0.000 0.250 218 V C 2.473 178.703 176.094 0.225 0.000 1.056 218 V CA 2.038 64.457 62.300 0.199 0.000 1.016 218 V CB -0.661 31.226 31.823 0.107 0.000 0.639 218 V HN 0.253 nan 8.190 nan 0.000 0.446 219 E N 1.074 121.335 120.200 0.100 0.000 2.108 219 E HA -0.313 4.038 4.350 0.000 0.000 0.203 219 E C 2.307 178.943 176.600 0.060 0.000 1.022 219 E CA 2.455 58.889 56.400 0.057 0.000 0.823 219 E CB -0.644 29.062 29.700 0.010 0.000 0.744 219 E HN 0.832 nan 8.360 nan 0.000 0.456 220 Q N -0.825 118.997 119.800 0.037 0.000 2.096 220 Q HA -0.223 4.117 4.340 0.000 0.000 0.208 220 Q C 2.271 178.207 176.000 -0.107 0.000 0.993 220 Q CA 2.042 57.797 55.803 -0.081 0.000 0.862 220 Q CB -0.922 27.695 28.738 -0.201 0.000 0.915 220 Q HN 0.409 nan 8.270 nan 0.000 0.416 221 F N 0.985 120.952 119.950 0.029 0.000 2.325 221 F HA 0.053 4.580 4.527 0.000 0.000 0.299 221 F C 2.697 178.490 175.800 -0.012 0.000 1.090 221 F CA 0.930 58.936 58.000 0.011 0.000 1.392 221 F CB -0.218 38.790 39.000 0.013 0.000 1.053 221 F HN 0.011 nan 8.300 nan 0.000 0.521 222 R N 0.570 121.171 120.500 0.168 0.000 2.127 222 R HA -0.202 4.138 4.340 0.000 0.000 0.238 222 R C 2.022 178.345 176.300 0.038 0.000 1.134 222 R CA 1.672 57.818 56.100 0.078 0.000 0.975 222 R CB -0.157 30.177 30.300 0.056 0.000 0.865 222 R HN 0.299 nan 8.270 nan 0.000 0.447 223 E N 0.278 120.494 120.200 0.027 0.000 2.016 223 E HA -0.139 4.211 4.350 0.000 0.000 0.190 223 E C 1.959 178.559 176.600 -0.000 0.000 0.985 223 E CA 0.861 57.262 56.400 0.001 0.000 0.802 223 E CB -0.132 29.555 29.700 -0.021 0.000 0.762 223 E HN 0.228 nan 8.360 nan 0.000 0.448 224 L N 0.514 121.733 121.223 -0.007 0.000 1.991 224 L HA -0.344 3.997 4.340 0.000 0.000 0.221 224 L C 2.393 179.274 176.870 0.019 0.000 1.079 224 L CA 2.029 56.872 54.840 0.004 0.000 0.778 224 L CB -0.641 41.420 42.059 0.003 0.000 0.893 224 L HN 0.303 nan 8.230 nan 0.000 0.437 225 A N -0.437 122.388 122.820 0.009 0.000 1.873 225 A HA -0.306 4.014 4.320 0.000 0.000 0.218 225 A C 1.807 179.365 177.584 -0.044 0.000 1.193 225 A CA 2.179 54.179 52.037 -0.062 0.000 0.629 225 A CB -0.881 18.066 19.000 -0.088 0.000 0.826 225 A HN 0.568 nan 8.150 nan 0.000 0.447 226 D N -0.551 119.839 120.400 -0.016 0.000 2.177 226 D HA -0.157 4.484 4.640 0.000 0.000 0.189 226 D C 2.318 178.628 176.300 0.015 0.000 1.002 226 D CA 2.432 56.431 54.000 -0.001 0.000 0.845 226 D CB -0.864 39.938 40.800 0.003 0.000 0.960 226 D HN 0.626 nan 8.370 nan 0.000 0.447 227 E N 0.886 121.096 120.200 0.018 0.000 2.026 227 E HA -0.209 4.141 4.350 0.000 0.000 0.206 227 E C 2.183 178.818 176.600 0.059 0.000 1.028 227 E CA 2.464 58.881 56.400 0.029 0.000 0.845 227 E CB -1.249 28.462 29.700 0.019 0.000 0.772 227 E HN 0.369 nan 8.360 nan 0.000 0.462 228 A N -1.262 121.613 122.820 0.091 0.000 2.015 228 A HA 0.375 4.695 4.320 0.000 0.000 0.219 228 A C 2.447 180.187 177.584 0.261 0.000 1.163 228 A CA 2.021 54.169 52.037 0.185 0.000 0.646 228 A CB -0.339 18.833 19.000 0.285 0.000 0.806 228 A HN 1.862 nan 8.150 nan 0.000 0.448 229 G N -2.989 105.916 108.800 0.176 0.000 2.143 229 G HA2 0.251 4.211 3.960 0.000 0.000 0.175 229 G HA3 0.251 4.211 3.960 0.000 0.000 0.175 229 G C 0.142 175.137 174.900 0.158 0.000 1.004 229 G CA 0.127 45.333 45.100 0.176 0.000 0.671 229 G HN 1.509 nan 8.290 nan 0.000 0.512 230 A N 0.321 123.036 122.820 -0.174 0.000 2.312 230 A HA 0.802 5.122 4.320 0.000 0.000 0.326 230 A C 0.646 178.024 177.584 -0.344 0.000 1.172 230 A CA 0.359 51.983 52.037 -0.689 0.000 0.821 230 A CB 0.666 18.573 19.000 -1.820 0.000 1.166 230 A HN 0.784 nan 8.150 nan 0.000 0.493 231 T N 2.730 117.131 114.554 -0.257 0.000 2.829 231 T HA 0.203 4.553 4.350 0.000 0.000 0.293 231 T C 0.195 174.782 174.700 -0.187 0.000 0.970 231 T CA 0.394 62.398 62.100 -0.161 0.000 1.168 231 T CB -0.373 68.429 68.868 -0.110 0.000 0.911 231 T HN 0.521 nan 8.240 nan 0.000 0.535 232 L N 5.188 126.335 121.223 -0.127 0.000 2.360 232 L HA 0.373 4.713 4.340 0.000 0.000 0.276 232 L C -0.178 176.638 176.870 -0.090 0.000 1.121 232 L CA 0.075 54.846 54.840 -0.115 0.000 0.845 232 L CB -0.254 41.775 42.059 -0.050 0.000 1.143 232 L HN 0.801 nan 8.230 nan 0.000 0.452 233 C N 2.710 121.942 119.300 -0.114 0.000 3.017 233 C HA 0.900 5.360 4.460 0.000 0.000 0.380 233 C C -0.026 174.943 174.990 -0.035 0.000 1.583 233 C CA -0.569 58.414 59.018 -0.059 0.000 1.616 233 C CB 1.288 28.999 27.740 -0.048 0.000 2.145 233 C HN 1.127 nan 8.230 nan 0.000 0.466 234 C N -0.017 119.300 119.300 0.029 0.000 3.321 234 C HA 0.851 5.311 4.460 0.000 0.000 0.329 234 C C -0.242 174.832 174.990 0.140 0.000 1.394 234 C CA -0.450 58.595 59.018 0.046 0.000 1.291 234 C CB 0.711 28.461 27.740 0.016 0.000 1.606 234 C HN 1.148 nan 8.230 nan 0.000 0.463 235 S N 0.867 116.638 115.700 0.118 0.000 2.730 235 S HA 0.483 4.953 4.470 0.000 0.000 0.284 235 S C 0.985 175.620 174.600 0.059 0.000 1.153 235 S CA -0.382 57.933 58.200 0.191 0.000 0.995 235 S CB 1.032 64.243 63.200 0.019 0.000 1.058 235 S HN 1.130 nan 8.310 nan 0.000 0.552 236 R N 0.598 121.129 120.500 0.052 0.000 2.096 236 R HA -0.004 4.336 4.340 0.000 0.000 0.235 236 R C -1.088 175.164 176.300 -0.081 0.000 1.127 236 R CA 1.440 57.530 56.100 -0.016 0.000 0.968 236 R CB -1.713 28.581 30.300 -0.010 0.000 0.861 236 R HN 0.546 nan 8.270 nan 0.000 0.440 237 P HA -0.091 nan 4.420 nan 0.000 0.226 237 P C 0.970 178.086 177.300 -0.305 0.000 1.153 237 P CA 0.692 63.690 63.100 -0.171 0.000 0.777 237 P CB 0.036 31.659 31.700 -0.129 0.000 0.794 238 I N 0.338 120.771 120.570 -0.230 0.000 2.141 238 I HA -0.121 4.050 4.170 0.000 0.000 0.236 238 I C 2.364 178.301 176.117 -0.300 0.000 1.071 238 I CA 1.100 62.244 61.300 -0.261 0.000 1.345 238 I CB -1.983 35.997 38.000 -0.034 0.000 1.066 238 I HN -0.101 nan 8.210 nan 0.000 0.406 239 A N 0.377 123.107 122.820 -0.150 0.000 1.903 239 A HA -0.261 4.059 4.320 0.000 0.000 0.219 239 A C 1.824 179.310 177.584 -0.162 0.000 1.191 239 A CA 2.288 54.255 52.037 -0.116 0.000 0.638 239 A CB -1.029 17.934 19.000 -0.062 0.000 0.823 239 A HN 0.424 nan 8.150 nan 0.000 0.451 240 D N -0.854 119.437 120.400 -0.182 0.000 2.390 240 D HA 0.223 4.863 4.640 0.000 0.000 0.235 240 D C 1.065 177.210 176.300 -0.259 0.000 1.040 240 D CA 0.971 54.865 54.000 -0.176 0.000 0.923 240 D CB 0.013 40.724 40.800 -0.148 0.000 0.886 240 D HN 0.454 nan 8.370 nan 0.000 0.532 241 A N -1.179 121.386 122.820 -0.424 0.000 2.628 241 A HA 0.517 4.837 4.320 0.000 0.000 0.267 241 A C 1.414 178.711 177.584 -0.479 0.000 1.159 241 A CA 0.303 51.991 52.037 -0.583 0.000 0.972 241 A CB 0.160 18.450 19.000 -1.182 0.000 1.211 241 A HN 0.084 nan 8.150 nan 0.000 0.576 242 G N -0.821 107.825 108.800 -0.258 0.000 2.323 242 G HA2 -0.242 3.718 3.960 0.000 0.000 0.292 242 G HA3 -0.242 3.718 3.960 0.000 0.000 0.292 242 G C 0.125 175.147 174.900 0.204 0.000 1.040 242 G CA 0.544 45.632 45.100 -0.019 0.000 0.942 242 G HN 0.613 nan 8.290 nan 0.000 0.506 243 W N -0.770 120.534 121.300 0.007 0.000 3.102 243 W HA 0.697 5.357 4.660 0.000 0.000 0.401 243 W C 0.629 177.152 176.519 0.006 0.000 1.070 243 W CA -0.958 56.392 57.345 0.009 0.000 1.921 243 W CB -0.480 28.986 29.460 0.011 0.000 1.118 243 W HN 0.252 nan 8.180 nan 0.000 0.647 244 L N 0.774 122.098 121.223 0.168 0.000 2.765 244 L HA 0.187 4.527 4.340 0.000 0.000 0.254 244 L C -2.457 174.440 176.870 0.046 0.000 0.939 244 L CA -1.654 53.243 54.840 0.095 0.000 0.949 244 L CB 2.052 44.159 42.059 0.080 0.000 1.521 244 L HN -0.443 nan 8.230 nan 0.000 0.434 245 P HA -0.017 nan 4.420 nan 0.000 0.259 245 P C 0.199 177.503 177.300 0.007 0.000 1.163 245 P CA 0.184 63.295 63.100 0.019 0.000 0.760 245 P CB 0.587 32.298 31.700 0.018 0.000 0.762 246 K N 2.657 123.055 120.400 -0.003 0.000 2.366 246 K HA -0.205 4.116 4.320 0.000 0.000 0.202 246 K C 2.131 178.728 176.600 -0.005 0.000 1.045 246 K CA 1.852 58.133 56.287 -0.010 0.000 0.934 246 K CB -0.568 31.923 32.500 -0.014 0.000 0.746 246 K HN 0.612 nan 8.250 nan 0.000 0.470 247 S N 0.555 116.255 115.700 0.000 0.000 2.584 247 S HA -0.066 4.404 4.470 0.000 0.000 0.240 247 S C 1.216 175.817 174.600 0.002 0.000 0.975 247 S CA 0.857 59.058 58.200 0.001 0.000 0.949 247 S CB 0.054 63.257 63.200 0.004 0.000 0.761 247 S HN 0.106 nan 8.310 nan 0.000 0.536 248 R N 0.403 120.906 120.500 0.004 0.000 2.659 248 R HA 0.196 4.536 4.340 0.000 0.000 0.418 248 R C -0.405 175.901 176.300 0.011 0.000 1.076 248 R CA -0.146 55.957 56.100 0.006 0.000 1.093 248 R CB -0.020 30.284 30.300 0.006 0.000 1.400 248 R HN 0.631 nan 8.270 nan 0.000 0.583 249 Q N 1.373 121.176 119.800 0.004 0.000 2.314 249 Q HA 0.313 4.653 4.340 0.000 0.000 0.259 249 Q C -0.820 175.171 176.000 -0.015 0.000 0.951 249 Q CA -0.371 55.435 55.803 0.006 0.000 0.909 249 Q CB 1.607 30.340 28.738 -0.008 0.000 1.236 249 Q HN -0.109 nan 8.270 nan 0.000 0.444 250 V N 3.657 123.553 119.914 -0.029 0.000 2.498 250 V HA 0.806 4.926 4.120 0.000 0.000 0.279 250 V C 0.669 176.589 176.094 -0.291 0.000 1.048 250 V CA 0.420 62.627 62.300 -0.154 0.000 0.967 250 V CB 0.823 32.520 31.823 -0.211 0.000 0.988 250 V HN 0.961 nan 8.190 nan 0.000 0.473 251 G N 3.174 111.843 108.800 -0.217 0.000 2.320 251 G HA2 0.258 4.218 3.960 0.000 0.000 0.296 251 G HA3 0.258 4.218 3.960 0.000 0.000 0.296 251 G C -0.103 174.732 174.900 -0.110 0.000 1.306 251 G CA 0.111 45.102 45.100 -0.181 0.000 0.836 251 G HN 0.528 nan 8.290 nan 0.000 0.517 252 Q N -0.495 119.259 119.800 -0.077 0.000 2.170 252 Q HA -0.033 4.307 4.340 0.000 0.000 0.203 252 Q C 1.682 177.650 176.000 -0.054 0.000 0.976 252 Q CA 2.445 58.213 55.803 -0.059 0.000 0.858 252 Q CB -0.143 28.569 28.738 -0.043 0.000 0.907 252 Q HN 0.750 nan 8.270 nan 0.000 0.433 253 S N -1.321 114.350 115.700 -0.048 0.000 2.562 253 S HA 0.579 5.049 4.470 0.000 0.000 0.246 253 S C 0.138 174.715 174.600 -0.040 0.000 1.056 253 S CA -0.340 57.835 58.200 -0.042 0.000 1.042 253 S CB 1.110 64.289 63.200 -0.035 0.000 0.822 253 S HN 0.427 nan 8.310 nan 0.000 0.465 254 G N 0.973 109.745 108.800 -0.046 0.000 2.846 254 G HA2 0.496 4.456 3.960 0.000 0.000 0.299 254 G HA3 0.496 4.456 3.960 0.000 0.000 0.299 254 G C -1.532 173.342 174.900 -0.043 0.000 1.242 254 G CA -0.949 44.127 45.100 -0.040 0.000 0.800 254 G HN 0.188 nan 8.290 nan 0.000 0.538 255 K N 0.142 120.521 120.400 -0.035 0.000 2.098 255 K HA 0.503 4.823 4.320 0.000 0.000 0.261 255 K C -0.740 175.840 176.600 -0.034 0.000 0.987 255 K CA -0.595 55.675 56.287 -0.028 0.000 0.916 255 K CB 2.455 34.950 32.500 -0.009 0.000 1.039 255 K HN 0.140 nan 8.250 nan 0.000 0.455 256 V N 2.925 122.822 119.914 -0.028 0.000 2.339 256 V HA -0.005 4.115 4.120 0.000 0.000 0.261 256 V C 0.403 176.517 176.094 0.034 0.000 1.058 256 V CA -0.768 61.523 62.300 -0.015 0.000 0.897 256 V CB 0.751 32.535 31.823 -0.065 0.000 1.052 256 V HN 0.568 nan 8.190 nan 0.000 0.480 257 V N 3.415 123.390 119.914 0.102 0.000 2.427 257 V HA 0.135 4.255 4.120 0.000 0.000 0.240 257 V C 1.471 177.694 176.094 0.215 0.000 1.128 257 V CA 0.856 63.244 62.300 0.148 0.000 1.262 257 V CB -0.402 31.536 31.823 0.191 0.000 1.277 257 V HN 0.760 nan 8.190 nan 0.000 0.482 258 G N 3.700 112.561 108.800 0.103 0.000 2.598 258 G HA2 -0.031 3.929 3.960 0.000 0.000 0.215 258 G HA3 -0.031 3.929 3.960 0.000 0.000 0.215 258 G C 1.045 176.014 174.900 0.116 0.000 1.131 258 G CA 0.640 45.770 45.100 0.050 0.000 0.785 258 G HN 0.800 nan 8.290 nan 0.000 0.539 259 S N -1.075 114.704 115.700 0.132 0.000 2.749 259 S HA 0.164 4.634 4.470 0.000 0.000 0.246 259 S C 0.308 174.990 174.600 0.135 0.000 1.023 259 S CA -0.720 57.547 58.200 0.112 0.000 1.012 259 S CB 0.227 63.472 63.200 0.074 0.000 0.942 259 S HN 0.260 nan 8.310 nan 0.000 0.531 260 C N 3.239 122.646 119.300 0.178 0.000 2.629 260 C HA 0.555 5.015 4.460 0.000 0.000 0.410 260 C C 1.484 176.553 174.990 0.131 0.000 1.339 260 C CA 0.748 59.865 59.018 0.166 0.000 1.810 260 C CB -0.308 27.552 27.740 0.201 0.000 2.549 260 C HN 0.680 nan 8.230 nan 0.000 0.589 261 K N 3.479 123.961 120.400 0.136 0.000 2.425 261 K HA 0.445 4.766 4.320 0.000 0.000 0.201 261 K C -0.138 176.530 176.600 0.113 0.000 1.128 261 K CA 0.444 56.792 56.287 0.102 0.000 1.000 261 K CB 0.276 32.825 32.500 0.081 0.000 0.961 261 K HN 0.724 nan 8.250 nan 0.000 0.555 262 L N -0.236 121.098 121.223 0.185 0.000 2.516 262 L HA 0.629 4.969 4.340 0.000 0.000 0.267 262 L C -1.800 175.284 176.870 0.356 0.000 0.957 262 L CA -0.932 54.045 54.840 0.228 0.000 0.860 262 L CB 1.890 44.018 42.059 0.115 0.000 1.265 262 L HN 0.280 nan 8.230 nan 0.000 0.403 263 Y N 4.632 125.021 120.300 0.147 0.000 2.361 263 Y HA 0.767 5.317 4.550 0.000 0.000 0.337 263 Y C -1.394 174.574 175.900 0.114 0.000 0.965 263 Y CA -0.764 57.402 58.100 0.111 0.000 1.091 263 Y CB 2.002 40.482 38.460 0.034 0.000 1.182 263 Y HN 0.384 nan 8.280 nan 0.000 0.450 264 V N 6.362 126.275 119.914 -0.001 0.000 2.326 264 V HA 0.632 4.752 4.120 0.000 0.000 0.281 264 V C -0.332 175.760 176.094 -0.004 0.000 1.015 264 V CA -0.629 61.722 62.300 0.085 0.000 0.823 264 V CB 1.066 32.943 31.823 0.091 0.000 1.009 264 V HN 0.897 nan 8.190 nan 0.000 0.436 265 A N 6.965 129.865 122.820 0.134 0.000 2.289 265 A HA 0.863 5.183 4.320 0.000 0.000 0.298 265 A C -0.363 177.202 177.584 -0.032 0.000 1.208 265 A CA -0.326 51.756 52.037 0.076 0.000 0.845 265 A CB 0.467 19.555 19.000 0.148 0.000 1.125 265 A HN 0.801 nan 8.150 nan 0.000 0.517 266 M N 2.009 121.545 119.600 -0.107 0.000 2.383 266 M HA 0.528 5.008 4.480 0.000 0.000 0.325 266 M C 1.007 177.184 176.300 -0.205 0.000 1.092 266 M CA 0.662 55.878 55.300 -0.140 0.000 0.961 266 M CB 2.036 34.541 32.600 -0.159 0.000 1.672 266 M HN 1.336 nan 8.290 nan 0.000 0.438 267 G N 2.855 111.544 108.800 -0.186 0.000 2.153 267 G HA2 -0.230 3.730 3.960 0.000 0.000 0.252 267 G HA3 -0.230 3.730 3.960 0.000 0.000 0.252 267 G C -0.218 174.575 174.900 -0.179 0.000 0.994 267 G CA -0.078 44.910 45.100 -0.188 0.000 0.698 267 G HN 0.658 nan 8.290 nan 0.000 0.521 268 I N 1.217 121.664 120.570 -0.206 0.000 2.428 268 I HA 0.291 4.461 4.170 0.000 0.000 0.279 268 I C 1.720 177.677 176.117 -0.267 0.000 1.040 268 I CA 0.134 61.279 61.300 -0.258 0.000 1.171 268 I CB 1.274 39.068 38.000 -0.345 0.000 1.312 268 I HN 0.155 nan 8.210 nan 0.000 0.470 269 S N 5.426 120.995 115.700 -0.218 0.000 2.509 269 S HA -0.306 4.164 4.470 0.000 0.000 0.285 269 S C 1.481 175.951 174.600 -0.216 0.000 1.185 269 S CA 2.200 60.282 58.200 -0.196 0.000 1.152 269 S CB -0.494 62.626 63.200 -0.133 0.000 1.088 269 S HN 1.406 nan 8.310 nan 0.000 0.446 270 G N 0.769 109.439 108.800 -0.217 0.000 2.452 270 G HA2 -0.164 3.796 3.960 0.000 0.000 0.275 270 G HA3 -0.164 3.796 3.960 0.000 0.000 0.275 270 G C 0.048 174.896 174.900 -0.087 0.000 1.131 270 G CA 0.746 45.755 45.100 -0.151 0.000 1.031 270 G HN 1.726 nan 8.290 nan 0.000 0.511 271 S N -0.352 115.312 115.700 -0.061 0.000 2.580 271 S HA 0.415 4.885 4.470 0.000 0.000 0.261 271 S C 1.796 176.383 174.600 -0.021 0.000 1.366 271 S CA -0.097 58.084 58.200 -0.031 0.000 0.996 271 S CB 0.994 64.190 63.200 -0.007 0.000 0.902 271 S HN 0.343 nan 8.310 nan 0.000 0.566 272 I N 1.297 121.844 120.570 -0.038 0.000 2.202 272 I HA -0.147 4.023 4.170 0.000 0.000 0.242 272 I C 2.688 178.788 176.117 -0.027 0.000 1.091 272 I CA 1.560 62.827 61.300 -0.054 0.000 1.368 272 I CB -1.865 36.094 38.000 -0.069 0.000 1.058 272 I HN 0.686 nan 8.210 nan 0.000 0.410 273 Q N -0.125 119.670 119.800 -0.009 0.000 2.045 273 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 273 Q C 2.250 178.253 176.000 0.006 0.000 0.991 273 Q CA 2.245 58.045 55.803 -0.005 0.000 0.851 273 Q CB -0.842 27.897 28.738 0.002 0.000 0.911 273 Q HN 0.623 nan 8.270 nan 0.000 0.418 274 H N -0.648 118.389 119.070 -0.056 0.000 2.353 274 H HA -0.037 4.519 4.556 0.000 0.000 0.300 274 H C 1.820 177.103 175.328 -0.076 0.000 1.090 274 H CA 1.596 57.611 56.048 -0.055 0.000 1.327 274 H CB 0.026 29.756 29.762 -0.053 0.000 1.383 274 H HN 0.170 nan 8.280 nan 0.000 0.508 275 M N -0.164 119.467 119.600 0.051 0.000 2.159 275 M HA -0.125 4.355 4.480 0.000 0.000 0.263 275 M C 2.570 178.828 176.300 -0.070 0.000 1.063 275 M CA 1.224 56.512 55.300 -0.020 0.000 1.110 275 M CB -0.090 32.487 32.600 -0.038 0.000 1.374 275 M HN 0.515 nan 8.290 nan 0.000 0.411 276 A N 0.108 122.890 122.820 -0.063 0.000 2.093 276 A HA -0.150 4.170 4.320 0.000 0.000 0.222 276 A C 2.161 179.707 177.584 -0.064 0.000 1.162 276 A CA 1.971 53.973 52.037 -0.058 0.000 0.655 276 A CB -1.300 17.668 19.000 -0.054 0.000 0.805 276 A HN 0.608 nan 8.150 nan 0.000 0.461 277 G N -1.611 107.115 108.800 -0.123 0.000 2.838 277 G HA2 0.252 4.212 3.960 0.000 0.000 0.210 277 G HA3 0.252 4.212 3.960 0.000 0.000 0.210 277 G C 1.025 175.893 174.900 -0.054 0.000 1.153 277 G CA 0.961 45.993 45.100 -0.114 0.000 0.778 277 G HN 0.679 nan 8.290 nan 0.000 0.539 278 M N -0.835 118.669 119.600 -0.160 0.000 2.163 278 M HA 0.315 4.795 4.480 0.000 0.000 0.356 278 M C 1.407 177.459 176.300 -0.415 0.000 0.863 278 M CA 0.302 55.368 55.300 -0.391 0.000 1.113 278 M CB 0.208 32.279 32.600 -0.881 0.000 2.038 278 M HN -0.014 nan 8.290 nan 0.000 0.691 279 K N 1.854 122.151 120.400 -0.172 0.000 2.588 279 K HA -0.207 4.113 4.320 0.000 0.000 0.196 279 K C 0.940 177.487 176.600 -0.089 0.000 1.044 279 K CA 1.990 58.206 56.287 -0.118 0.000 0.934 279 K CB -0.776 31.690 32.500 -0.056 0.000 0.773 279 K HN 0.803 nan 8.250 nan 0.000 0.489 280 H N -1.229 117.790 119.070 -0.084 0.000 2.986 280 H HA 0.211 4.767 4.556 0.000 0.000 0.267 280 H C -0.020 175.289 175.328 -0.030 0.000 1.072 280 H CA -0.499 55.519 56.048 -0.050 0.000 1.202 280 H CB -0.229 29.507 29.762 -0.044 0.000 1.535 280 H HN -0.056 nan 8.280 nan 0.000 0.522 281 V N 5.272 124.744 119.914 -0.736 0.000 2.585 281 V HA -0.003 4.117 4.120 0.000 0.000 0.296 281 V C -0.797 175.226 176.094 -0.119 0.000 1.035 281 V CA -0.596 61.479 62.300 -0.376 0.000 1.084 281 V CB 1.573 33.211 31.823 -0.307 0.000 0.953 281 V HN 0.293 nan 8.190 nan 0.000 0.483 282 P HA -0.014 nan 4.420 nan 0.000 0.223 282 P C 0.447 177.768 177.300 0.036 0.000 1.151 282 P CA 0.789 63.896 63.100 0.012 0.000 0.787 282 P CB 0.256 31.976 31.700 0.032 0.000 0.788 283 T N 1.597 116.186 114.554 0.059 0.000 2.963 283 T HA 0.465 4.815 4.350 0.000 0.000 0.328 283 T C -0.003 174.788 174.700 0.152 0.000 1.048 283 T CA -0.327 61.841 62.100 0.113 0.000 1.033 283 T CB 0.593 69.537 68.868 0.126 0.000 1.010 283 T HN -0.108 nan 8.240 nan 0.000 0.469 284 I N 3.957 124.620 120.570 0.154 0.000 2.377 284 I HA 0.534 4.704 4.170 0.000 0.000 0.293 284 I C -0.304 175.955 176.117 0.236 0.000 0.987 284 I CA -1.037 60.369 61.300 0.177 0.000 1.185 284 I CB 1.749 39.796 38.000 0.078 0.000 1.341 284 I HN 0.433 nan 8.210 nan 0.000 0.455 285 I N 5.083 125.794 120.570 0.235 0.000 2.433 285 I HA 0.590 4.761 4.170 0.000 0.000 0.292 285 I C -0.049 176.180 176.117 0.188 0.000 1.001 285 I CA -0.542 60.894 61.300 0.227 0.000 1.119 285 I CB 1.998 40.099 38.000 0.168 0.000 1.289 285 I HN 0.595 nan 8.210 nan 0.000 0.438 286 A N 6.034 128.979 122.820 0.208 0.000 2.350 286 A HA 0.835 5.155 4.320 0.000 0.000 0.324 286 A C -0.908 176.789 177.584 0.189 0.000 1.118 286 A CA -0.521 51.590 52.037 0.124 0.000 0.783 286 A CB 1.630 20.615 19.000 -0.026 0.000 1.236 286 A HN 0.445 nan 8.150 nan 0.000 0.457 287 V N 4.030 123.993 119.914 0.082 0.000 2.419 287 V HA 0.456 4.576 4.120 0.000 0.000 0.287 287 V C -0.541 175.582 176.094 0.048 0.000 1.017 287 V CA -0.662 61.706 62.300 0.113 0.000 0.844 287 V CB 1.167 33.030 31.823 0.066 0.000 1.011 287 V HN 0.911 nan 8.190 nan 0.000 0.429 288 N N 2.205 120.993 118.700 0.147 0.000 2.287 288 N HA 0.188 4.928 4.740 0.000 0.000 0.289 288 N C 0.807 176.412 175.510 0.158 0.000 1.066 288 N CA 0.038 53.118 53.050 0.051 0.000 0.841 288 N CB 2.814 41.217 38.487 -0.141 0.000 1.599 288 N HN 0.586 nan 8.380 nan 0.000 0.476 289 T N -1.551 113.049 114.554 0.077 0.000 3.227 289 T HA -0.028 4.322 4.350 0.000 0.000 0.257 289 T C 0.227 174.995 174.700 0.114 0.000 1.162 289 T CA 0.353 62.507 62.100 0.090 0.000 1.051 289 T CB -0.243 68.657 68.868 0.054 0.000 0.953 289 T HN 0.393 nan 8.240 nan 0.000 0.535 290 D N 1.549 122.045 120.400 0.160 0.000 2.453 290 D HA 0.312 4.953 4.640 0.000 0.000 0.238 290 D C -2.215 174.275 176.300 0.318 0.000 1.088 290 D CA -2.747 51.347 54.000 0.158 0.000 0.854 290 D CB 2.251 43.098 40.800 0.078 0.000 1.076 290 D HN -0.050 nan 8.370 nan 0.000 0.533 291 P HA 0.133 nan 4.420 nan 0.000 0.225 291 P C 1.046 178.465 177.300 0.198 0.000 1.156 291 P CA 0.369 63.558 63.100 0.149 0.000 0.787 291 P CB 0.381 32.082 31.700 0.002 0.000 0.802 292 G N -0.467 108.439 108.800 0.176 0.000 3.440 292 G HA2 0.357 4.317 3.960 0.000 0.000 0.263 292 G HA3 0.357 4.317 3.960 0.000 0.000 0.263 292 G C 0.266 175.258 174.900 0.153 0.000 1.236 292 G CA -0.080 45.112 45.100 0.154 0.000 0.927 292 G HN 0.343 nan 8.290 nan 0.000 0.530 293 A N 0.155 123.100 122.820 0.210 0.000 2.409 293 A HA 0.531 4.851 4.320 0.000 0.000 0.262 293 A C 1.570 179.120 177.584 -0.057 0.000 1.113 293 A CA 0.033 52.053 52.037 -0.028 0.000 0.790 293 A CB 0.605 19.429 19.000 -0.293 0.000 1.046 293 A HN 0.280 nan 8.150 nan 0.000 0.496 294 S N 2.393 118.048 115.700 -0.075 0.000 2.442 294 S HA -0.182 4.288 4.470 0.000 0.000 0.236 294 S C 1.677 176.214 174.600 -0.105 0.000 1.007 294 S CA 1.335 59.500 58.200 -0.058 0.000 0.965 294 S CB -0.569 62.592 63.200 -0.064 0.000 0.773 294 S HN 0.768 nan 8.310 nan 0.000 0.504 295 I N 0.963 121.391 120.570 -0.237 0.000 2.423 295 I HA -0.172 3.998 4.170 0.000 0.000 0.254 295 I C 1.607 177.615 176.117 -0.181 0.000 1.151 295 I CA 1.321 62.467 61.300 -0.256 0.000 1.421 295 I CB -0.185 37.588 38.000 -0.378 0.000 1.079 295 I HN 0.210 nan 8.210 nan 0.000 0.431 296 F N 0.148 120.086 119.950 -0.021 0.000 2.365 296 F HA -0.176 4.351 4.527 0.000 0.000 0.300 296 F C 2.528 178.313 175.800 -0.026 0.000 1.090 296 F CA 1.192 59.182 58.000 -0.015 0.000 1.408 296 F CB -0.474 38.519 39.000 -0.012 0.000 1.060 296 F HN 0.233 nan 8.300 nan 0.000 0.534 297 T N -1.750 112.877 114.554 0.122 0.000 3.113 297 T HA -0.010 4.340 4.350 0.000 0.000 0.256 297 T C 1.192 175.905 174.700 0.021 0.000 1.131 297 T CA 0.806 62.944 62.100 0.064 0.000 1.074 297 T CB -0.639 68.246 68.868 0.028 0.000 0.944 297 T HN 0.398 nan 8.240 nan 0.000 0.516 298 I N -0.799 119.775 120.570 0.007 0.000 4.227 298 I HA 0.597 4.767 4.170 0.000 0.000 0.334 298 I C 1.134 177.247 176.117 -0.007 0.000 1.341 298 I CA -0.917 60.374 61.300 -0.016 0.000 1.123 298 I CB -0.141 37.832 38.000 -0.046 0.000 1.097 298 I HN 0.130 nan 8.210 nan 0.000 0.399 299 A N 1.591 124.432 122.820 0.036 0.000 2.386 299 A HA 0.247 4.567 4.320 0.000 0.000 0.248 299 A C 1.364 178.967 177.584 0.031 0.000 1.082 299 A CA -0.157 51.917 52.037 0.063 0.000 0.789 299 A CB 0.513 19.598 19.000 0.141 0.000 1.025 299 A HN 0.334 nan 8.150 nan 0.000 0.490 300 K N -0.549 119.865 120.400 0.024 0.000 2.228 300 K HA 0.052 4.373 4.320 0.000 0.000 0.202 300 K C -0.936 175.437 176.600 -0.378 0.000 1.051 300 K CA 1.087 57.290 56.287 -0.141 0.000 0.960 300 K CB -0.043 32.420 32.500 -0.061 0.000 0.743 300 K HN 0.693 nan 8.250 nan 0.000 0.458 301 Y N -1.710 118.634 120.300 0.075 0.000 2.571 301 Y HA 0.504 5.054 4.550 0.000 0.000 0.341 301 Y C -0.069 175.910 175.900 0.132 0.000 1.076 301 Y CA -1.101 57.044 58.100 0.074 0.000 1.029 301 Y CB 2.385 40.879 38.460 0.057 0.000 1.308 301 Y HN -0.075 nan 8.280 nan 0.000 0.461 302 G N 1.439 110.416 108.800 0.294 0.000 2.667 302 G HA2 0.724 4.684 3.960 0.000 0.000 0.298 302 G HA3 0.724 4.684 3.960 0.000 0.000 0.298 302 G C -2.158 172.843 174.900 0.169 0.000 1.377 302 G CA -0.717 44.583 45.100 0.334 0.000 0.964 302 G HN 0.417 nan 8.290 nan 0.000 0.493 303 I N 0.970 121.669 120.570 0.215 0.000 2.447 303 I HA 0.268 4.438 4.170 0.000 0.000 0.287 303 I C -0.162 176.045 176.117 0.150 0.000 1.023 303 I CA -0.704 60.666 61.300 0.116 0.000 1.083 303 I CB 2.520 40.587 38.000 0.111 0.000 1.245 303 I HN 0.227 nan 8.210 nan 0.000 0.434 304 V N 6.409 126.359 119.914 0.061 0.000 2.267 304 V HA 0.723 4.843 4.120 0.000 0.000 0.254 304 V C 0.429 176.562 176.094 0.065 0.000 1.144 304 V CA -0.195 62.158 62.300 0.089 0.000 0.992 304 V CB -0.337 31.490 31.823 0.007 0.000 1.199 304 V HN 0.754 nan 8.190 nan 0.000 0.493 305 A N 3.025 125.890 122.820 0.075 0.000 2.515 305 A HA 0.661 4.981 4.320 0.000 0.000 0.296 305 A C -0.543 177.064 177.584 0.039 0.000 1.094 305 A CA -0.694 51.374 52.037 0.051 0.000 0.718 305 A CB 1.449 20.477 19.000 0.048 0.000 1.307 305 A HN 0.584 nan 8.150 nan 0.000 0.408 306 D N 0.637 121.060 120.400 0.038 0.000 2.414 306 D HA 0.152 4.792 4.640 0.000 0.000 0.242 306 D C 1.199 177.480 176.300 -0.031 0.000 1.129 306 D CA 0.023 54.033 54.000 0.016 0.000 0.885 306 D CB 0.682 41.532 40.800 0.084 0.000 1.198 306 D HN 0.452 nan 8.370 nan 0.000 0.437 307 I N 0.563 121.023 120.570 -0.183 0.000 2.500 307 I HA -0.079 4.091 4.170 0.000 0.000 0.252 307 I C 2.002 178.088 176.117 -0.051 0.000 1.142 307 I CA 0.239 61.463 61.300 -0.127 0.000 1.451 307 I CB -0.467 37.422 38.000 -0.184 0.000 1.093 307 I HN 0.218 nan 8.210 nan 0.000 0.430 308 F N 2.442 122.479 119.950 0.145 0.000 2.046 308 F HA -0.232 4.296 4.527 0.000 0.000 0.297 308 F C 2.459 178.250 175.800 -0.015 0.000 1.123 308 F CA 1.446 59.471 58.000 0.041 0.000 1.199 308 F CB -0.725 38.302 39.000 0.045 0.000 0.972 308 F HN 0.061 nan 8.300 nan 0.000 0.474 309 D N 0.730 121.237 120.400 0.178 0.000 2.149 309 D HA -0.201 4.439 4.640 0.000 0.000 0.194 309 D C 2.307 178.637 176.300 0.050 0.000 1.001 309 D CA 1.402 55.455 54.000 0.090 0.000 0.849 309 D CB -0.469 40.380 40.800 0.081 0.000 0.939 309 D HN 0.210 nan 8.370 nan 0.000 0.449 310 I N 1.136 121.735 120.570 0.047 0.000 2.315 310 I HA -0.168 4.002 4.170 0.000 0.000 0.248 310 I C 2.418 178.547 176.117 0.019 0.000 1.117 310 I CA 0.863 62.184 61.300 0.036 0.000 1.404 310 I CB -0.793 37.235 38.000 0.046 0.000 1.071 310 I HN 0.133 nan 8.210 nan 0.000 0.419 311 E N 2.310 122.507 120.200 -0.005 0.000 2.017 311 E HA -0.269 4.081 4.350 0.000 0.000 0.193 311 E C 1.947 178.498 176.600 -0.081 0.000 0.997 311 E CA 2.053 58.394 56.400 -0.099 0.000 0.804 311 E CB -0.095 29.389 29.700 -0.360 0.000 0.757 311 E HN 0.718 nan 8.360 nan 0.000 0.448 312 E N 0.621 120.784 120.200 -0.062 0.000 2.038 312 E HA -0.264 4.086 4.350 0.000 0.000 0.195 312 E C 2.153 178.736 176.600 -0.028 0.000 1.000 312 E CA 1.543 57.913 56.400 -0.050 0.000 0.803 312 E CB -0.515 29.164 29.700 -0.035 0.000 0.750 312 E HN 0.168 nan 8.360 nan 0.000 0.448 313 E N 0.565 120.758 120.200 -0.011 0.000 2.147 313 E HA -0.208 4.142 4.350 0.000 0.000 0.199 313 E C 1.872 178.469 176.600 -0.004 0.000 1.005 313 E CA 1.078 57.475 56.400 -0.004 0.000 0.810 313 E CB -0.240 29.463 29.700 0.005 0.000 0.736 313 E HN 0.343 nan 8.360 nan 0.000 0.460 314 L N -0.205 121.016 121.223 -0.004 0.000 2.240 314 L HA 0.039 4.380 4.340 0.000 0.000 0.211 314 L C 2.363 179.234 176.870 0.002 0.000 1.106 314 L CA 2.145 56.988 54.840 0.005 0.000 0.793 314 L CB -0.873 41.197 42.059 0.018 0.000 0.927 314 L HN 0.233 nan 8.230 nan 0.000 0.446 315 K N -0.709 119.684 120.400 -0.012 0.000 2.021 315 K HA 0.148 4.468 4.320 0.000 0.000 0.205 315 K C 2.103 178.696 176.600 -0.011 0.000 1.047 315 K CA 1.202 57.480 56.287 -0.014 0.000 0.943 315 K CB -1.411 31.068 32.500 -0.035 0.000 0.725 315 K HN 0.393 nan 8.250 nan 0.000 0.439 316 A N 1.925 124.736 122.820 -0.015 0.000 1.941 316 A HA -0.406 3.914 4.320 0.000 0.000 0.220 316 A C 2.285 179.865 177.584 -0.007 0.000 1.407 316 A CA 2.778 54.808 52.037 -0.011 0.000 0.766 316 A CB -1.205 17.789 19.000 -0.011 0.000 0.838 316 A HN 0.705 nan 8.150 nan 0.000 0.482 317 Q N -0.809 118.987 119.800 -0.005 0.000 2.290 317 Q HA -0.143 4.197 4.340 0.000 0.000 0.211 317 Q C 0.828 176.827 176.000 -0.002 0.000 0.991 317 Q CA 0.731 56.532 55.803 -0.004 0.000 0.893 317 Q CB -0.559 28.176 28.738 -0.005 0.000 0.913 317 Q HN 0.611 nan 8.270 nan 0.000 0.428 318 L N 0.000 121.224 121.223 0.002 0.000 2.949 318 L HA 0.000 4.340 4.340 0.000 0.000 0.249 318 L CA 0.000 54.844 54.840 0.007 0.000 0.813 318 L CB 0.000 42.071 42.059 0.020 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502