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 2dej_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVKSPGRV NLIGEHTDYT YGYVMPMAIN LYTKIEAEKH GEVILYSEHF DATA SEQUENCE GEERKFSLND LRKENSWIDY VKGIFWVLKE SDYEVGGIKG RVSGNLPLGA DATA SEQUENCE GLSSSASFEV GILETLDKLY NLKLDSLSKV LLAKKAENEF VGVPCGILDQ DATA SEQUENCE FAVVFGREGN VIFLDTHTLD YEYIPFPKDV SILVFYTGVR XXXXSSEYAE DATA SEQUENCE RKHIAEESLK ILGKGSSKEV REGELSKLPP LHRKFFGYIV RENARVLEVR DATA SEQUENCE DALKEGNVEE VGKILTTAHW DLAKNYEVSC KELDFFVERA LKLGAYGARL DATA SEQUENCE TGAGFGGSAI ALVDKEDAET IGEEILREYL KRFPWKARHF IVEPSDGVGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N -0.436 120.121 120.570 -0.021 0.000 2.892 2 I HA 0.739 4.907 4.170 -0.003 0.000 0.306 2 I C -1.336 174.771 176.117 -0.016 0.000 1.078 2 I CA -0.782 60.502 61.300 -0.026 0.000 1.032 2 I CB 2.583 40.562 38.000 -0.035 0.000 1.229 2 I HN 0.656 nan 8.210 nan 0.000 0.435 3 K N 3.092 123.477 120.400 -0.025 0.000 2.345 3 K HA 0.714 5.032 4.320 -0.003 0.000 0.255 3 K C -1.513 175.067 176.600 -0.034 0.000 0.934 3 K CA -0.770 55.503 56.287 -0.024 0.000 0.801 3 K CB 2.757 35.236 32.500 -0.035 0.000 1.137 3 K HN 0.473 nan 8.250 nan 0.000 0.424 4 V N 3.158 123.058 119.914 -0.022 0.000 2.628 4 V HA 0.381 4.499 4.120 -0.003 0.000 0.306 4 V C -0.664 175.411 176.094 -0.033 0.000 1.045 4 V CA -0.866 61.418 62.300 -0.027 0.000 0.905 4 V CB 1.902 33.721 31.823 -0.006 0.000 0.997 4 V HN 0.645 nan 8.190 nan 0.000 0.436 5 K N 2.215 122.579 120.400 -0.060 0.000 2.413 5 K HA 0.575 4.893 4.320 -0.003 0.000 0.257 5 K C -0.843 175.788 176.600 0.051 0.000 0.946 5 K CA -0.224 56.017 56.287 -0.077 0.000 0.823 5 K CB 1.888 34.193 32.500 -0.326 0.000 1.109 5 K HN 0.611 nan 8.250 nan 0.000 0.427 6 S N 4.458 120.250 115.700 0.154 0.000 2.530 6 S HA 0.464 4.932 4.470 -0.003 0.000 0.322 6 S C -2.510 172.206 174.600 0.192 0.000 1.085 6 S CA -1.817 56.471 58.200 0.146 0.000 1.096 6 S CB 0.812 64.061 63.200 0.081 0.000 0.988 6 S HN 0.340 nan 8.310 nan 0.000 0.466 7 P HA 0.296 nan 4.420 nan 0.000 0.274 7 P C 0.484 177.688 177.300 -0.161 0.000 1.246 7 P CA -0.191 62.826 63.100 -0.139 0.000 0.795 7 P CB 0.504 32.123 31.700 -0.135 0.000 1.006 8 G N 1.210 109.847 108.800 -0.271 0.000 2.508 8 G HA2 0.552 4.510 3.960 -0.003 0.000 0.278 8 G HA3 0.552 4.510 3.960 -0.003 0.000 0.278 8 G C -0.378 174.416 174.900 -0.177 0.000 1.389 8 G CA -0.544 44.427 45.100 -0.216 0.000 1.050 8 G HN 0.754 nan 8.290 nan 0.000 0.522 9 R N -2.397 118.010 120.500 -0.154 0.000 2.707 9 R HA 0.619 4.957 4.340 -0.003 0.000 0.272 9 R C -1.133 175.101 176.300 -0.111 0.000 1.011 9 R CA -0.791 55.243 56.100 -0.110 0.000 0.893 9 R CB 1.486 31.753 30.300 -0.055 0.000 1.233 9 R HN 0.944 nan 8.270 nan 0.000 0.464 10 V N -0.248 119.611 119.914 -0.091 0.000 2.823 10 V HA 0.656 4.774 4.120 -0.003 0.000 0.312 10 V C -1.009 175.060 176.094 -0.040 0.000 1.072 10 V CA -0.918 61.340 62.300 -0.071 0.000 0.937 10 V CB 2.114 33.892 31.823 -0.074 0.000 1.013 10 V HN 0.838 nan 8.190 nan 0.000 0.430 11 N N 2.197 120.884 118.700 -0.022 0.000 2.426 11 N HA 0.394 5.132 4.740 -0.003 0.000 0.275 11 N C 0.254 175.773 175.510 0.016 0.000 1.019 11 N CA -0.596 52.452 53.050 -0.003 0.000 0.941 11 N CB 1.527 40.009 38.487 -0.008 0.000 1.123 11 N HN 0.873 nan 8.380 nan 0.000 0.486 12 L N 4.325 125.568 121.223 0.033 0.000 2.044 12 L HA 0.421 4.759 4.340 -0.003 0.000 0.205 12 L C 0.219 177.132 176.870 0.072 0.000 1.075 12 L CA 1.468 56.347 54.840 0.064 0.000 0.747 12 L CB -0.214 41.905 42.059 0.100 0.000 0.903 12 L HN 0.707 nan 8.230 nan 0.000 0.435 13 I N -1.935 118.674 120.570 0.064 0.000 2.947 13 I HA 0.555 4.723 4.170 -0.003 0.000 0.301 13 I C -0.339 175.803 176.117 0.042 0.000 1.453 13 I CA 0.229 61.563 61.300 0.058 0.000 0.984 13 I CB 1.839 39.878 38.000 0.064 0.000 1.333 13 I HN 0.185 nan 8.210 nan 0.000 0.475 14 G N 3.544 112.357 108.800 0.022 0.000 2.683 14 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.234 14 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.234 14 G C -0.645 174.227 174.900 -0.046 0.000 1.135 14 G CA -0.104 44.989 45.100 -0.012 0.000 0.975 14 G HN 0.740 nan 8.290 nan 0.000 0.511 15 E N 0.392 120.587 120.200 -0.008 0.000 2.216 15 E HA 0.633 4.981 4.350 -0.003 0.000 0.279 15 E C 1.142 177.734 176.600 -0.013 0.000 0.997 15 E CA -0.486 55.903 56.400 -0.018 0.000 0.817 15 E CB 0.321 30.061 29.700 0.067 0.000 1.096 15 E HN 0.389 nan 8.360 nan 0.000 0.393 16 H N 1.884 120.856 119.070 -0.162 0.000 2.839 16 H HA -0.158 4.396 4.556 -0.003 0.000 0.298 16 H C 0.460 175.393 175.328 -0.660 0.000 1.224 16 H CA 1.340 57.158 56.048 -0.384 0.000 1.144 16 H CB -1.698 27.804 29.762 -0.434 0.000 1.372 16 H HN 0.612 nan 8.280 nan 0.000 0.408 17 T N -3.998 110.259 114.554 -0.496 0.000 2.955 17 T HA -0.037 4.311 4.350 -0.003 0.000 0.251 17 T C 1.600 175.985 174.700 -0.524 0.000 1.002 17 T CA 0.430 62.234 62.100 -0.493 0.000 0.970 17 T CB 0.381 69.068 68.868 -0.303 0.000 1.091 17 T HN 0.260 nan 8.240 nan 0.000 0.495 18 D N 2.335 122.459 120.400 -0.461 0.000 2.178 18 D HA -0.182 4.455 4.640 -0.003 0.000 0.202 18 D C 1.721 177.775 176.300 -0.409 0.000 0.974 18 D CA 1.078 54.881 54.000 -0.328 0.000 0.841 18 D CB -0.908 39.796 40.800 -0.160 0.000 0.953 18 D HN 0.703 nan 8.370 nan 0.000 0.478 19 Y N 0.406 120.536 120.300 -0.284 0.000 2.529 19 Y HA 0.272 4.820 4.550 -0.004 0.000 0.290 19 Y C 1.487 177.112 175.900 -0.459 0.000 1.177 19 Y CA 0.591 58.471 58.100 -0.366 0.000 1.305 19 Y CB -0.875 37.484 38.460 -0.169 0.000 1.047 19 Y HN 0.043 nan 8.280 nan 0.000 0.522 20 T N -4.705 109.588 114.554 -0.435 0.000 3.174 20 T HA 0.165 4.513 4.350 -0.003 0.000 0.269 20 T C -0.513 174.055 174.700 -0.220 0.000 1.017 20 T CA -0.473 61.483 62.100 -0.240 0.000 0.899 20 T CB -1.193 67.605 68.868 -0.118 0.000 1.077 20 T HN 0.333 nan 8.240 nan 0.000 0.552 21 Y N -0.013 120.215 120.300 -0.120 0.000 3.477 21 Y HA -0.147 4.402 4.550 -0.003 0.000 0.216 21 Y C 1.191 176.928 175.900 -0.271 0.000 1.296 21 Y CA 0.108 58.122 58.100 -0.143 0.000 1.535 21 Y CB -2.086 36.320 38.460 -0.089 0.000 1.482 21 Y HN 0.599 nan 8.280 nan 0.000 0.597 22 G N -1.657 106.985 108.800 -0.264 0.000 2.574 22 G HA2 0.498 4.456 3.960 -0.003 0.000 0.248 22 G HA3 0.498 4.456 3.960 -0.003 0.000 0.248 22 G C -0.893 173.762 174.900 -0.408 0.000 1.422 22 G CA -0.813 44.054 45.100 -0.388 0.000 1.051 22 G HN 0.115 nan 8.290 nan 0.000 0.560 23 Y N -0.838 119.374 120.300 -0.147 0.000 2.334 23 Y HA 0.487 5.035 4.550 -0.004 0.000 0.328 23 Y C 0.683 176.478 175.900 -0.175 0.000 1.130 23 Y CA -0.727 57.260 58.100 -0.188 0.000 1.163 23 Y CB 1.804 40.238 38.460 -0.044 0.000 1.207 23 Y HN 0.386 nan 8.280 nan 0.000 0.471 24 V N 0.734 120.612 119.914 -0.060 0.000 3.130 24 V HA 0.661 4.779 4.120 -0.003 0.000 0.310 24 V C -0.782 175.297 176.094 -0.024 0.000 1.158 24 V CA -1.210 61.056 62.300 -0.056 0.000 1.029 24 V CB 2.495 34.251 31.823 -0.112 0.000 1.057 24 V HN 0.834 nan 8.190 nan 0.000 0.436 25 M N 3.855 123.473 119.600 0.030 0.000 2.400 25 M HA 0.469 4.946 4.480 -0.003 0.000 0.241 25 M C -3.003 173.336 176.300 0.066 0.000 1.158 25 M CA -1.312 54.039 55.300 0.085 0.000 0.613 25 M CB 1.782 34.477 32.600 0.159 0.000 1.615 25 M HN 0.689 nan 8.290 nan 0.000 0.371 26 P HA 0.531 nan 4.420 nan 0.000 0.281 26 P C -1.342 175.994 177.300 0.061 0.000 1.281 26 P CA -0.614 62.510 63.100 0.041 0.000 0.811 26 P CB 1.242 32.967 31.700 0.041 0.000 1.154 27 M N -1.376 118.237 119.600 0.021 0.000 2.550 27 M HA 0.788 5.266 4.480 -0.003 0.000 0.292 27 M C -1.033 175.261 176.300 -0.011 0.000 1.221 27 M CA -1.207 54.103 55.300 0.017 0.000 0.873 27 M CB 2.326 34.887 32.600 -0.065 0.000 1.727 27 M HN 0.207 nan 8.290 nan 0.000 0.459 28 A N 3.040 125.862 122.820 0.005 0.000 2.371 28 A HA 0.749 5.067 4.320 -0.003 0.000 0.257 28 A C -0.175 177.347 177.584 -0.103 0.000 1.089 28 A CA -0.731 51.279 52.037 -0.043 0.000 0.794 28 A CB 0.125 19.120 19.000 -0.009 0.000 1.029 28 A HN 0.953 nan 8.150 nan 0.000 0.488 29 I N -0.783 119.677 120.570 -0.183 0.000 2.957 29 I HA 0.486 4.654 4.170 -0.003 0.000 0.310 29 I C 0.022 175.908 176.117 -0.385 0.000 1.063 29 I CA -1.220 59.942 61.300 -0.230 0.000 1.033 29 I CB 2.097 39.960 38.000 -0.228 0.000 1.230 29 I HN 0.589 nan 8.210 nan 0.000 0.447 30 N N 4.824 123.334 118.700 -0.317 0.000 3.091 30 N HA 0.266 5.004 4.740 -0.003 0.000 0.301 30 N C -1.079 174.117 175.510 -0.522 0.000 1.325 30 N CA -0.088 52.722 53.050 -0.399 0.000 1.143 30 N CB -0.200 38.283 38.487 -0.008 0.000 1.450 30 N HN 0.666 nan 8.380 nan 0.000 0.542 31 L N 0.903 121.649 121.223 -0.795 0.000 2.408 31 L HA 0.511 4.848 4.340 -0.003 0.000 0.268 31 L C -1.203 175.233 176.870 -0.724 0.000 0.986 31 L CA -1.016 53.482 54.840 -0.570 0.000 0.820 31 L CB 1.429 43.220 42.059 -0.447 0.000 1.303 31 L HN 0.030 nan 8.230 nan 0.000 0.411 32 Y N -0.224 120.000 120.300 -0.127 0.000 2.545 32 Y HA 0.448 4.995 4.550 -0.004 0.000 0.348 32 Y C 0.133 175.967 175.900 -0.109 0.000 1.002 32 Y CA -0.857 57.182 58.100 -0.101 0.000 1.039 32 Y CB 2.453 40.871 38.460 -0.069 0.000 1.271 32 Y HN 0.357 nan 8.280 nan 0.000 0.467 33 T N 3.192 117.795 114.554 0.082 0.000 2.771 33 T HA 0.387 4.735 4.350 -0.003 0.000 0.291 33 T C -0.535 174.213 174.700 0.080 0.000 0.954 33 T CA -0.869 61.252 62.100 0.034 0.000 1.045 33 T CB 0.221 69.112 68.868 0.039 0.000 0.917 33 T HN 0.336 nan 8.240 nan 0.000 0.484 34 K N 3.029 123.454 120.400 0.042 0.000 2.244 34 K HA 0.631 4.949 4.320 -0.003 0.000 0.260 34 K C -0.761 175.869 176.600 0.051 0.000 0.951 34 K CA -0.593 55.711 56.287 0.028 0.000 0.826 34 K CB 1.677 34.177 32.500 -0.001 0.000 1.108 34 K HN 0.494 nan 8.250 nan 0.000 0.433 35 I N 1.881 122.486 120.570 0.058 0.000 2.466 35 I HA 0.222 4.390 4.170 -0.003 0.000 0.289 35 I C -0.662 175.486 176.117 0.053 0.000 1.026 35 I CA -0.548 60.803 61.300 0.086 0.000 1.078 35 I CB 2.036 40.111 38.000 0.124 0.000 1.249 35 I HN 0.597 nan 8.210 nan 0.000 0.429 36 E N 6.002 126.237 120.200 0.057 0.000 2.185 36 E HA 0.810 5.158 4.350 -0.003 0.000 0.261 36 E C -1.553 175.076 176.600 0.049 0.000 0.879 36 E CA -0.536 55.886 56.400 0.035 0.000 0.756 36 E CB 1.697 31.410 29.700 0.022 0.000 1.152 36 E HN 0.761 nan 8.360 nan 0.000 0.416 37 A N 4.064 126.907 122.820 0.038 0.000 2.609 37 A HA 0.608 4.926 4.320 -0.003 0.000 0.291 37 A C -1.359 176.242 177.584 0.027 0.000 1.096 37 A CA -0.834 51.232 52.037 0.048 0.000 0.684 37 A CB 1.507 20.555 19.000 0.079 0.000 1.282 37 A HN 0.730 nan 8.150 nan 0.000 0.412 38 E N 0.612 120.834 120.200 0.037 0.000 2.433 38 E HA 0.538 4.886 4.350 -0.003 0.000 0.273 38 E C -1.067 175.567 176.600 0.057 0.000 0.950 38 E CA -1.053 55.360 56.400 0.022 0.000 0.796 38 E CB 1.298 31.013 29.700 0.026 0.000 1.330 38 E HN 0.488 nan 8.360 nan 0.000 0.455 39 K N 0.665 121.075 120.400 0.017 0.000 2.414 39 K HA 0.142 4.460 4.320 -0.003 0.000 0.272 39 K C -0.248 176.460 176.600 0.180 0.000 0.993 39 K CA 0.194 56.526 56.287 0.075 0.000 0.964 39 K CB 0.348 32.830 32.500 -0.031 0.000 0.925 39 K HN 0.411 nan 8.250 nan 0.000 0.487 40 H N -0.810 118.317 119.070 0.095 0.000 3.014 40 H HA 0.123 4.677 4.556 -0.004 0.000 0.337 40 H C 0.477 175.834 175.328 0.047 0.000 1.320 40 H CA -0.175 55.903 56.048 0.049 0.000 1.128 40 H CB 2.053 31.826 29.762 0.019 0.000 1.862 40 H HN 0.702 nan 8.280 nan 0.000 0.536 41 G N 0.709 109.294 108.800 -0.359 0.000 2.448 41 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.218 41 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.218 41 G C 0.326 175.212 174.900 -0.024 0.000 1.135 41 G CA 0.648 45.654 45.100 -0.156 0.000 0.784 41 G HN 0.687 nan 8.290 nan 0.000 0.543 42 E N -1.063 119.230 120.200 0.154 0.000 2.476 42 E HA 0.579 4.927 4.350 -0.003 0.000 0.246 42 E C -1.607 174.916 176.600 -0.128 0.000 0.872 42 E CA -0.880 55.508 56.400 -0.020 0.000 0.867 42 E CB 1.535 31.215 29.700 -0.035 0.000 1.533 42 E HN -0.139 nan 8.360 nan 0.000 0.399 43 V N 1.352 120.964 119.914 -0.504 0.000 2.357 43 V HA 0.403 4.521 4.120 -0.003 0.000 0.284 43 V C -0.390 175.435 176.094 -0.448 0.000 1.018 43 V CA -0.482 61.429 62.300 -0.648 0.000 0.841 43 V CB 0.576 31.490 31.823 -1.515 0.000 0.991 43 V HN 0.457 nan 8.190 nan 0.000 0.437 44 I N 6.544 126.974 120.570 -0.233 0.000 2.468 44 I HA 0.511 4.679 4.170 -0.003 0.000 0.285 44 I C -0.923 175.209 176.117 0.025 0.000 1.039 44 I CA -0.281 60.946 61.300 -0.122 0.000 1.074 44 I CB 1.813 39.689 38.000 -0.206 0.000 1.228 44 I HN 0.357 nan 8.210 nan 0.000 0.436 45 L N 6.256 127.580 121.223 0.167 0.000 2.409 45 L HA 0.440 4.778 4.340 -0.003 0.000 0.272 45 L C -1.206 175.926 176.870 0.438 0.000 0.980 45 L CA -0.835 54.202 54.840 0.327 0.000 0.826 45 L CB 2.354 44.703 42.059 0.484 0.000 1.268 45 L HN 0.447 nan 8.230 nan 0.000 0.407 46 Y N 2.409 122.843 120.300 0.223 0.000 2.341 46 Y HA 0.327 4.875 4.550 -0.004 0.000 0.340 46 Y C 0.345 176.303 175.900 0.097 0.000 0.997 46 Y CA -0.052 58.159 58.100 0.185 0.000 1.149 46 Y CB 1.691 40.210 38.460 0.098 0.000 1.171 46 Y HN 0.523 nan 8.280 nan 0.000 0.494 47 S N 4.828 120.266 115.700 -0.437 0.000 2.411 47 S HA 0.115 4.582 4.470 -0.003 0.000 0.294 47 S C 1.013 175.305 174.600 -0.514 0.000 1.115 47 S CA -0.634 57.232 58.200 -0.555 0.000 1.071 47 S CB 0.626 63.213 63.200 -1.021 0.000 0.967 47 S HN 0.914 nan 8.310 nan 0.000 0.488 48 E N 4.043 124.128 120.200 -0.192 0.000 2.118 48 E HA -0.220 4.128 4.350 -0.003 0.000 0.195 48 E C 1.444 177.949 176.600 -0.159 0.000 0.992 48 E CA 2.153 58.524 56.400 -0.049 0.000 0.804 48 E CB -0.479 29.242 29.700 0.035 0.000 0.741 48 E HN 0.958 nan 8.360 nan 0.000 0.458 49 H N -1.295 117.569 119.070 -0.343 0.000 2.290 49 H HA -0.103 4.451 4.556 -0.003 0.000 0.298 49 H C 1.437 176.461 175.328 -0.506 0.000 1.087 49 H CA 2.338 58.108 56.048 -0.465 0.000 1.291 49 H CB -0.381 28.980 29.762 -0.668 0.000 1.369 49 H HN 0.247 nan 8.280 nan 0.000 0.492 50 F N -0.114 119.654 119.950 -0.303 0.000 2.710 50 F HA 0.186 4.711 4.527 -0.004 0.000 0.298 50 F C 1.931 177.603 175.800 -0.213 0.000 1.137 50 F CA 0.758 58.613 58.000 -0.241 0.000 1.444 50 F CB -0.063 38.815 39.000 -0.203 0.000 1.111 50 F HN 0.414 nan 8.300 nan 0.000 0.580 51 G N 1.563 110.270 108.800 -0.156 0.000 2.295 51 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.287 51 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.287 51 G C -0.136 174.692 174.900 -0.119 0.000 1.055 51 G CA 0.596 45.630 45.100 -0.110 0.000 0.922 51 G HN 0.538 nan 8.290 nan 0.000 0.503 52 E N -1.358 118.593 120.200 -0.416 0.000 2.390 52 E HA 0.575 4.923 4.350 -0.003 0.000 0.280 52 E C -0.826 175.705 176.600 -0.115 0.000 0.992 52 E CA -1.163 55.174 56.400 -0.105 0.000 0.790 52 E CB 1.279 31.058 29.700 0.131 0.000 1.248 52 E HN 0.213 nan 8.360 nan 0.000 0.447 53 E N 2.193 122.508 120.200 0.193 0.000 2.249 53 E HA 0.346 4.694 4.350 -0.003 0.000 0.280 53 E C -0.890 175.835 176.600 0.208 0.000 1.016 53 E CA -0.546 56.027 56.400 0.289 0.000 0.830 53 E CB 1.110 30.991 29.700 0.301 0.000 1.081 53 E HN 0.409 nan 8.360 nan 0.000 0.395 54 R N 2.830 123.438 120.500 0.180 0.000 2.750 54 R HA 0.441 4.779 4.340 -0.003 0.000 0.281 54 R C -0.888 175.402 176.300 -0.017 0.000 0.972 54 R CA -0.870 55.191 56.100 -0.066 0.000 0.912 54 R CB 2.092 32.084 30.300 -0.514 0.000 1.187 54 R HN 0.596 nan 8.270 nan 0.000 0.464 55 K N 1.479 121.874 120.400 -0.009 0.000 2.512 55 K HA 0.617 4.934 4.320 -0.003 0.000 0.263 55 K C -1.311 175.346 176.600 0.095 0.000 0.966 55 K CA -0.890 55.385 56.287 -0.020 0.000 0.851 55 K CB 1.966 34.437 32.500 -0.049 0.000 1.395 55 K HN 0.472 nan 8.250 nan 0.000 0.440 56 F N -2.178 117.702 119.950 -0.117 0.000 2.654 56 F HA 0.486 5.011 4.527 -0.004 0.000 0.308 56 F C -0.460 175.270 175.800 -0.117 0.000 1.108 56 F CA -1.171 56.757 58.000 -0.120 0.000 0.957 56 F CB 1.632 40.544 39.000 -0.147 0.000 1.309 56 F HN 0.554 nan 8.300 nan 0.000 0.446 57 S N 1.939 117.673 115.700 0.057 0.000 2.572 57 S HA 0.221 4.689 4.470 -0.003 0.000 0.279 57 S C 1.100 175.722 174.600 0.036 0.000 1.341 57 S CA -0.622 57.573 58.200 -0.008 0.000 1.043 57 S CB 0.554 63.771 63.200 0.029 0.000 0.887 57 S HN 0.833 nan 8.310 nan 0.000 0.516 58 L N 3.494 124.674 121.223 -0.071 0.000 2.189 58 L HA -0.146 4.192 4.340 -0.003 0.000 0.214 58 L C 1.917 178.826 176.870 0.064 0.000 1.097 58 L CA 0.932 55.754 54.840 -0.030 0.000 0.764 58 L CB -0.573 41.457 42.059 -0.048 0.000 0.900 58 L HN 0.675 nan 8.230 nan 0.000 0.436 59 N N -0.412 118.322 118.700 0.056 0.000 2.453 59 N HA -0.118 4.620 4.740 -0.003 0.000 0.183 59 N C 0.428 175.984 175.510 0.076 0.000 1.041 59 N CA 0.844 53.929 53.050 0.059 0.000 0.900 59 N CB -0.158 38.352 38.487 0.039 0.000 0.961 59 N HN 0.238 nan 8.380 nan 0.000 0.443 60 D N 0.451 120.916 120.400 0.108 0.000 2.460 60 D HA 0.194 4.832 4.640 -0.003 0.000 0.268 60 D C -0.051 176.249 176.300 0.000 0.000 1.153 60 D CA -0.266 53.778 54.000 0.074 0.000 0.929 60 D CB 0.053 40.906 40.800 0.088 0.000 1.015 60 D HN -0.007 nan 8.370 nan 0.000 0.502 61 L N 2.563 123.795 121.223 0.014 0.000 2.848 61 L HA 0.346 4.684 4.340 -0.003 0.000 0.240 61 L C 0.822 177.742 176.870 0.083 0.000 1.232 61 L CA -0.346 54.485 54.840 -0.016 0.000 1.031 61 L CB -0.070 42.066 42.059 0.129 0.000 1.338 61 L HN -0.053 nan 8.230 nan 0.000 0.509 62 R N 1.098 121.588 120.500 -0.017 0.000 2.491 62 R HA 0.172 4.509 4.340 -0.003 0.000 0.283 62 R C 0.142 176.385 176.300 -0.095 0.000 1.072 62 R CA -0.216 55.851 56.100 -0.056 0.000 1.048 62 R CB 0.653 30.913 30.300 -0.066 0.000 0.983 62 R HN 0.098 nan 8.270 nan 0.000 0.450 63 K N 2.491 122.775 120.400 -0.192 0.000 2.451 63 K HA -0.074 4.244 4.320 -0.003 0.000 0.280 63 K C 0.312 176.804 176.600 -0.180 0.000 1.020 63 K CA 0.552 56.695 56.287 -0.241 0.000 1.008 63 K CB 0.615 32.873 32.500 -0.404 0.000 0.917 63 K HN 0.635 nan 8.250 nan 0.000 0.478 64 E N 1.832 121.931 120.200 -0.169 0.000 2.526 64 E HA 0.006 4.354 4.350 -0.003 0.000 0.208 64 E C -0.743 175.772 176.600 -0.141 0.000 0.997 64 E CA -0.125 56.184 56.400 -0.152 0.000 0.961 64 E CB 0.132 29.732 29.700 -0.168 0.000 1.030 64 E HN 0.661 nan 8.360 nan 0.000 0.483 65 N N 1.402 120.014 118.700 -0.146 0.000 2.727 65 N HA -0.180 4.558 4.740 -0.003 0.000 0.251 65 N C -0.953 174.502 175.510 -0.093 0.000 1.040 65 N CA 0.772 53.753 53.050 -0.114 0.000 0.712 65 N CB -0.870 37.560 38.487 -0.096 0.000 0.912 65 N HN 0.299 nan 8.380 nan 0.000 0.545 66 S N -1.239 114.391 115.700 -0.117 0.000 2.705 66 S HA 0.478 4.946 4.470 -0.003 0.000 0.280 66 S C 0.840 175.412 174.600 -0.046 0.000 1.174 66 S CA -0.658 57.465 58.200 -0.128 0.000 0.823 66 S CB 0.416 63.442 63.200 -0.290 0.000 1.162 66 S HN 0.414 nan 8.310 nan 0.000 0.487 67 W N 0.258 121.526 121.300 -0.055 0.000 2.364 67 W HA -0.061 4.597 4.660 -0.004 0.000 0.281 67 W C 1.132 177.841 176.519 0.317 0.000 1.219 67 W CA 0.769 58.215 57.345 0.168 0.000 1.220 67 W CB -0.882 28.509 29.460 -0.116 0.000 1.127 67 W HN 0.568 nan 8.180 nan 0.000 0.556 68 I N 2.767 123.079 120.570 -0.429 0.000 2.567 68 I HA -0.254 3.914 4.170 -0.003 0.000 0.257 68 I C 1.678 177.746 176.117 -0.082 0.000 1.184 68 I CA 1.569 62.659 61.300 -0.351 0.000 1.451 68 I CB -0.673 36.985 38.000 -0.569 0.000 1.089 68 I HN -0.210 nan 8.210 nan 0.000 0.441 69 D N -0.511 119.849 120.400 -0.067 0.000 2.178 69 D HA -0.223 4.415 4.640 -0.003 0.000 0.201 69 D C 1.997 178.253 176.300 -0.072 0.000 0.980 69 D CA 1.413 55.378 54.000 -0.059 0.000 0.842 69 D CB -0.298 40.429 40.800 -0.122 0.000 0.948 69 D HN 0.423 nan 8.370 nan 0.000 0.472 70 Y N 0.383 120.760 120.300 0.128 0.000 2.293 70 Y HA -0.138 4.410 4.550 -0.004 0.000 0.291 70 Y C 2.477 178.310 175.900 -0.111 0.000 1.137 70 Y CA 0.448 58.585 58.100 0.063 0.000 1.202 70 Y CB -0.433 38.154 38.460 0.211 0.000 0.990 70 Y HN -0.137 nan 8.280 nan 0.000 0.537 71 V N 0.086 120.045 119.914 0.075 0.000 2.283 71 V HA -0.263 3.855 4.120 -0.003 0.000 0.243 71 V C 2.098 178.278 176.094 0.143 0.000 1.039 71 V CA 1.773 64.141 62.300 0.114 0.000 1.016 71 V CB -0.585 31.443 31.823 0.342 0.000 0.650 71 V HN 0.307 nan 8.190 nan 0.000 0.449 72 K N 0.634 120.922 120.400 -0.186 0.000 2.113 72 K HA -0.169 4.149 4.320 -0.003 0.000 0.208 72 K C 2.236 178.402 176.600 -0.723 0.000 1.047 72 K CA 1.621 57.586 56.287 -0.537 0.000 0.928 72 K CB -0.723 31.324 32.500 -0.754 0.000 0.716 72 K HN 0.568 nan 8.250 nan 0.000 0.446 73 G N 1.581 109.853 108.800 -0.879 0.000 2.422 73 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.218 73 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.218 73 G C 1.434 176.215 174.900 -0.198 0.000 1.146 73 G CA 0.470 45.059 45.100 -0.852 0.000 0.769 73 G HN 0.071 nan 8.290 nan 0.000 0.547 74 I N 0.093 120.594 120.570 -0.114 0.000 2.286 74 I HA 0.006 4.174 4.170 -0.003 0.000 0.245 74 I C 2.503 178.539 176.117 -0.135 0.000 1.104 74 I CA 0.699 61.936 61.300 -0.106 0.000 1.397 74 I CB -1.190 36.707 38.000 -0.171 0.000 1.072 74 I HN 0.096 nan 8.210 nan 0.000 0.417 75 F N -0.145 119.765 119.950 -0.066 0.000 2.126 75 F HA -0.268 4.257 4.527 -0.003 0.000 0.299 75 F C 2.538 178.327 175.800 -0.017 0.000 1.096 75 F CA 1.831 59.820 58.000 -0.018 0.000 1.255 75 F CB -0.796 38.255 39.000 0.086 0.000 0.997 75 F HN 0.127 nan 8.300 nan 0.000 0.479 76 W N -0.046 121.197 121.300 -0.095 0.000 2.355 76 W HA -0.177 4.483 4.660 -0.001 0.000 0.309 76 W C 2.343 178.845 176.519 -0.028 0.000 1.206 76 W CA 1.653 58.943 57.345 -0.093 0.000 1.284 76 W CB -0.698 28.615 29.460 -0.244 0.000 1.145 76 W HN -0.170 nan 8.180 nan 0.000 0.502 77 V N 1.183 121.063 119.914 -0.057 0.000 2.515 77 V HA -0.228 3.890 4.120 -0.003 0.000 0.250 77 V C 2.172 178.130 176.094 -0.228 0.000 1.058 77 V CA 2.034 64.167 62.300 -0.279 0.000 1.064 77 V CB -0.503 31.334 31.823 0.024 0.000 0.675 77 V HN 0.272 nan 8.190 nan 0.000 0.461 78 L N -0.229 120.906 121.223 -0.146 0.000 2.056 78 L HA -0.171 4.167 4.340 -0.003 0.000 0.207 78 L C 2.570 179.436 176.870 -0.006 0.000 1.078 78 L CA 2.119 56.921 54.840 -0.063 0.000 0.749 78 L CB -0.623 41.334 42.059 -0.170 0.000 0.901 78 L HN 0.285 nan 8.230 nan 0.000 0.433 79 K N 0.026 120.372 120.400 -0.090 0.000 2.057 79 K HA -0.195 4.123 4.320 -0.003 0.000 0.207 79 K C 1.980 178.468 176.600 -0.186 0.000 1.049 79 K CA 1.257 57.487 56.287 -0.095 0.000 0.931 79 K CB 0.094 32.557 32.500 -0.062 0.000 0.714 79 K HN 0.180 nan 8.250 nan 0.000 0.440 80 E N 0.287 120.261 120.200 -0.378 0.000 2.265 80 E HA -0.080 4.268 4.350 -0.003 0.000 0.196 80 E C 1.344 177.804 176.600 -0.234 0.000 0.996 80 E CA 0.828 56.981 56.400 -0.411 0.000 0.832 80 E CB 0.146 29.373 29.700 -0.788 0.000 0.756 80 E HN 0.197 nan 8.360 nan 0.000 0.491 81 S N 0.599 116.211 115.700 -0.147 0.000 2.597 81 S HA 0.020 4.488 4.470 -0.003 0.000 0.224 81 S C -0.162 174.327 174.600 -0.184 0.000 0.955 81 S CA -0.158 57.995 58.200 -0.077 0.000 0.933 81 S CB 0.367 63.628 63.200 0.103 0.000 0.788 81 S HN 0.131 nan 8.310 nan 0.000 0.488 82 D N 0.155 120.459 120.400 -0.160 0.000 3.068 82 D HA -0.154 4.484 4.640 -0.003 0.000 0.218 82 D C -0.723 175.418 176.300 -0.265 0.000 1.145 82 D CA 0.782 54.661 54.000 -0.201 0.000 0.896 82 D CB -1.575 39.096 40.800 -0.215 0.000 1.105 82 D HN 0.455 nan 8.370 nan 0.000 0.423 83 Y N 0.509 120.754 120.300 -0.091 0.000 2.304 83 Y HA 0.341 4.890 4.550 -0.000 0.000 0.327 83 Y C 1.387 177.234 175.900 -0.089 0.000 1.209 83 Y CA 0.009 58.057 58.100 -0.086 0.000 1.299 83 Y CB 0.765 39.163 38.460 -0.103 0.000 1.249 83 Y HN -0.248 nan 8.280 nan 0.000 0.519 84 E N 2.765 123.010 120.200 0.075 0.000 2.113 84 E HA 0.433 4.781 4.350 -0.003 0.000 0.273 84 E C -1.052 175.496 176.600 -0.087 0.000 0.924 84 E CA -0.422 55.975 56.400 -0.005 0.000 0.764 84 E CB 1.433 31.127 29.700 -0.010 0.000 1.104 84 E HN 0.470 nan 8.360 nan 0.000 0.406 85 V N -0.143 119.653 119.914 -0.197 0.000 2.962 85 V HA 0.967 5.084 4.120 -0.003 0.000 0.313 85 V C 0.329 176.119 176.094 -0.508 0.000 1.099 85 V CA -0.819 61.133 62.300 -0.581 0.000 0.971 85 V CB 1.879 33.385 31.823 -0.528 0.000 1.028 85 V HN 0.540 nan 8.190 nan 0.000 0.430 86 G N 0.755 108.968 108.800 -0.978 0.000 2.671 86 G HA2 0.707 4.665 3.960 -0.003 0.000 0.275 86 G HA3 0.707 4.665 3.960 -0.003 0.000 0.275 86 G C 0.193 175.129 174.900 0.060 0.000 1.368 86 G CA -0.373 44.576 45.100 -0.252 0.000 1.044 86 G HN 1.363 nan 8.290 nan 0.000 0.543 87 G N -1.260 107.642 108.800 0.169 0.000 2.621 87 G HA2 0.541 4.499 3.960 -0.003 0.000 0.271 87 G HA3 0.541 4.499 3.960 -0.003 0.000 0.271 87 G C -0.243 174.853 174.900 0.327 0.000 1.236 87 G CA -0.166 45.035 45.100 0.168 0.000 0.958 87 G HN 1.126 nan 8.290 nan 0.000 0.512 88 I N -3.261 117.446 120.570 0.228 0.000 2.894 88 I HA 0.732 4.900 4.170 -0.003 0.000 0.302 88 I C -1.082 175.085 176.117 0.084 0.000 1.188 88 I CA -1.253 60.175 61.300 0.213 0.000 1.014 88 I CB 2.736 40.884 38.000 0.248 0.000 1.242 88 I HN 0.464 nan 8.210 nan 0.000 0.430 89 K N 3.265 123.699 120.400 0.055 0.000 2.426 89 K HA 0.847 5.165 4.320 -0.003 0.000 0.254 89 K C -0.712 175.903 176.600 0.024 0.000 0.936 89 K CA -0.347 55.905 56.287 -0.058 0.000 0.801 89 K CB 2.132 34.494 32.500 -0.230 0.000 1.139 89 K HN 1.103 nan 8.250 nan 0.000 0.424 90 G N 2.351 111.186 108.800 0.058 0.000 2.427 90 G HA2 0.301 4.259 3.960 -0.003 0.000 0.306 90 G HA3 0.301 4.259 3.960 -0.003 0.000 0.306 90 G C -1.916 173.069 174.900 0.142 0.000 1.280 90 G CA -0.876 44.277 45.100 0.088 0.000 0.837 90 G HN 0.534 nan 8.290 nan 0.000 0.482 91 R N -0.445 120.137 120.500 0.137 0.000 2.561 91 R HA 0.654 4.992 4.340 -0.003 0.000 0.297 91 R C -1.523 174.861 176.300 0.140 0.000 0.969 91 R CA -0.492 55.709 56.100 0.168 0.000 0.879 91 R CB 2.149 32.522 30.300 0.121 0.000 1.178 91 R HN 0.382 nan 8.270 nan 0.000 0.445 92 V N 4.216 124.204 119.914 0.124 0.000 2.384 92 V HA 0.449 4.567 4.120 -0.003 0.000 0.287 92 V C 0.003 176.076 176.094 -0.033 0.000 1.020 92 V CA -0.253 62.074 62.300 0.045 0.000 0.850 92 V CB 1.101 32.917 31.823 -0.011 0.000 0.987 92 V HN 1.045 nan 8.190 nan 0.000 0.436 93 S N 3.223 118.906 115.700 -0.028 0.000 3.359 93 S HA 1.028 5.495 4.470 -0.003 0.000 0.323 93 S C 0.033 174.602 174.600 -0.052 0.000 1.143 93 S CA -0.195 57.980 58.200 -0.042 0.000 0.989 93 S CB 1.506 64.707 63.200 0.001 0.000 1.375 93 S HN 2.161 nan 8.310 nan 0.000 0.728 94 G N 1.036 109.818 108.800 -0.030 0.000 2.479 94 G HA2 0.080 4.038 3.960 -0.003 0.000 0.686 94 G HA3 0.080 4.038 3.960 -0.003 0.000 0.686 94 G C -0.492 174.388 174.900 -0.035 0.000 1.295 94 G CA -0.031 45.062 45.100 -0.012 0.000 0.922 94 G HN 1.432 nan 8.290 nan 0.000 0.582 95 N N -0.935 117.754 118.700 -0.017 0.000 2.203 95 N HA 0.269 5.007 4.740 -0.003 0.000 0.207 95 N C 0.647 176.069 175.510 -0.146 0.000 1.130 95 N CA -0.093 52.929 53.050 -0.046 0.000 0.861 95 N CB 0.483 38.974 38.487 0.006 0.000 1.005 95 N HN 0.792 nan 8.380 nan 0.000 0.507 96 L N 3.172 124.279 121.223 -0.193 0.000 2.433 96 L HA 0.357 4.695 4.340 -0.003 0.000 0.275 96 L C -2.242 174.423 176.870 -0.341 0.000 1.128 96 L CA -1.692 52.961 54.840 -0.312 0.000 0.875 96 L CB 0.020 41.910 42.059 -0.282 0.000 1.171 96 L HN 0.047 nan 8.230 nan 0.000 0.463 97 P HA 0.066 nan 4.420 nan 0.000 0.271 97 P C -0.842 176.192 177.300 -0.444 0.000 1.216 97 P CA -0.388 62.488 63.100 -0.374 0.000 0.776 97 P CB 0.775 32.237 31.700 -0.397 0.000 0.881 98 L N 2.534 123.476 121.223 -0.468 0.000 2.331 98 L HA 0.377 4.715 4.340 -0.003 0.000 0.278 98 L C 1.618 178.249 176.870 -0.398 0.000 1.106 98 L CA 1.202 55.727 54.840 -0.526 0.000 0.824 98 L CB -0.158 41.369 42.059 -0.887 0.000 1.142 98 L HN 0.823 nan 8.230 nan 0.000 0.443 99 G N 2.873 111.474 108.800 -0.332 0.000 2.179 99 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.257 99 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.257 99 G C 0.830 175.545 174.900 -0.308 0.000 1.010 99 G CA 0.512 45.470 45.100 -0.237 0.000 0.736 99 G HN 0.965 nan 8.290 nan 0.000 0.513 100 A N -0.512 121.995 122.820 -0.521 0.000 2.251 100 A HA 0.582 4.900 4.320 -0.003 0.000 0.209 100 A C 2.420 179.797 177.584 -0.346 0.000 1.187 100 A CA 1.630 53.175 52.037 -0.821 0.000 0.823 100 A CB -0.293 18.044 19.000 -1.105 0.000 0.846 100 A HN 2.432 nan 8.150 nan 0.000 0.486 101 G N -1.129 107.533 108.800 -0.230 0.000 2.132 101 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.234 101 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.234 101 G C 0.423 175.233 174.900 -0.151 0.000 0.989 101 G CA 0.343 45.364 45.100 -0.132 0.000 0.676 101 G HN 0.532 nan 8.290 nan 0.000 0.522 102 L N 0.223 121.315 121.223 -0.218 0.000 2.818 102 L HA 0.519 4.857 4.340 -0.003 0.000 0.243 102 L C 1.421 178.175 176.870 -0.193 0.000 1.185 102 L CA 0.455 55.164 54.840 -0.218 0.000 0.988 102 L CB 0.400 42.274 42.059 -0.308 0.000 1.292 102 L HN 0.486 nan 8.230 nan 0.000 0.519 103 S N -0.380 115.220 115.700 -0.165 0.000 3.968 103 S HA -0.183 4.285 4.470 -0.003 0.000 0.373 103 S C 1.358 175.871 174.600 -0.145 0.000 0.974 103 S CA 0.424 58.547 58.200 -0.129 0.000 1.124 103 S CB -0.991 62.157 63.200 -0.087 0.000 0.862 103 S HN 0.543 nan 8.310 nan 0.000 0.492 104 S N 0.965 116.548 115.700 -0.195 0.000 2.374 104 S HA -0.215 4.252 4.470 -0.003 0.000 0.227 104 S C 2.161 176.662 174.600 -0.165 0.000 1.037 104 S CA 1.936 60.003 58.200 -0.222 0.000 1.024 104 S CB -0.520 62.500 63.200 -0.300 0.000 0.861 104 S HN 1.167 nan 8.310 nan 0.000 0.456 105 S N 2.691 118.288 115.700 -0.173 0.000 2.343 105 S HA -0.073 4.395 4.470 -0.003 0.000 0.219 105 S C 2.142 176.746 174.600 0.007 0.000 1.033 105 S CA 1.039 59.146 58.200 -0.155 0.000 1.014 105 S CB -0.930 62.249 63.200 -0.035 0.000 0.915 105 S HN 0.561 nan 8.310 nan 0.000 0.435 106 A N 1.560 124.385 122.820 0.009 0.000 1.898 106 A HA -0.008 4.310 4.320 -0.003 0.000 0.216 106 A C 2.440 180.041 177.584 0.028 0.000 1.181 106 A CA 1.933 53.989 52.037 0.031 0.000 0.620 106 A CB -1.401 17.612 19.000 0.021 0.000 0.819 106 A HN 0.584 nan 8.150 nan 0.000 0.442 107 S N -1.303 114.401 115.700 0.006 0.000 2.365 107 S HA -0.198 4.269 4.470 -0.003 0.000 0.225 107 S C 1.809 176.475 174.600 0.110 0.000 1.039 107 S CA 1.899 60.111 58.200 0.020 0.000 1.033 107 S CB -0.532 62.646 63.200 -0.037 0.000 0.887 107 S HN 0.562 nan 8.310 nan 0.000 0.447 108 F N 2.122 122.027 119.950 -0.076 0.000 2.113 108 F HA 0.069 4.594 4.527 -0.003 0.000 0.297 108 F C 2.219 178.035 175.800 0.025 0.000 1.103 108 F CA 1.904 59.881 58.000 -0.039 0.000 1.248 108 F CB -1.010 37.935 39.000 -0.092 0.000 0.999 108 F HN 0.332 nan 8.300 nan 0.000 0.475 109 E N -0.416 119.788 120.200 0.006 0.000 2.051 109 E HA -0.175 4.173 4.350 -0.003 0.000 0.192 109 E C 2.305 178.865 176.600 -0.068 0.000 0.991 109 E CA 1.642 57.996 56.400 -0.077 0.000 0.799 109 E CB -0.356 29.373 29.700 0.048 0.000 0.748 109 E HN 0.244 nan 8.360 nan 0.000 0.449 110 V N 0.660 120.561 119.914 -0.020 0.000 2.427 110 V HA -0.186 3.932 4.120 -0.003 0.000 0.248 110 V C 2.267 178.338 176.094 -0.037 0.000 1.051 110 V CA 1.902 64.180 62.300 -0.036 0.000 1.048 110 V CB -0.875 30.933 31.823 -0.025 0.000 0.666 110 V HN 0.424 nan 8.190 nan 0.000 0.456 111 G N 0.217 109.019 108.800 0.005 0.000 2.421 111 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.216 111 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.216 111 G C 1.486 176.383 174.900 -0.005 0.000 1.171 111 G CA 0.856 45.974 45.100 0.029 0.000 0.775 111 G HN 0.368 nan 8.290 nan 0.000 0.543 112 I N 0.511 121.046 120.570 -0.059 0.000 2.226 112 I HA -0.098 4.070 4.170 -0.003 0.000 0.245 112 I C 2.670 178.714 176.117 -0.122 0.000 1.100 112 I CA 0.811 62.057 61.300 -0.090 0.000 1.374 112 I CB -1.057 36.831 38.000 -0.187 0.000 1.057 112 I HN 0.145 nan 8.210 nan 0.000 0.413 113 L N 1.235 122.372 121.223 -0.143 0.000 2.042 113 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 113 L C 2.470 179.257 176.870 -0.139 0.000 1.076 113 L CA 1.975 56.713 54.840 -0.171 0.000 0.749 113 L CB -0.737 41.230 42.059 -0.153 0.000 0.893 113 L HN 0.190 nan 8.230 nan 0.000 0.432 114 E N -1.338 118.803 120.200 -0.098 0.000 2.150 114 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 114 E C 1.958 178.521 176.600 -0.062 0.000 0.985 114 E CA 1.665 58.015 56.400 -0.083 0.000 0.814 114 E CB -0.224 29.436 29.700 -0.066 0.000 0.752 114 E HN 0.509 nan 8.360 nan 0.000 0.466 115 T N 0.694 115.223 114.554 -0.042 0.000 2.708 115 T HA -0.106 4.242 4.350 -0.003 0.000 0.266 115 T C 1.758 176.454 174.700 -0.007 0.000 1.037 115 T CA 1.361 63.453 62.100 -0.014 0.000 1.146 115 T CB -0.226 68.655 68.868 0.022 0.000 0.865 115 T HN 0.136 nan 8.240 nan 0.000 0.435 116 L N 0.707 121.915 121.223 -0.026 0.000 2.093 116 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 116 L C 2.521 179.409 176.870 0.031 0.000 1.085 116 L CA 1.350 56.210 54.840 0.033 0.000 0.755 116 L CB -0.521 41.444 42.059 -0.157 0.000 0.904 116 L HN 0.266 nan 8.230 nan 0.000 0.435 117 D N -0.027 120.334 120.400 -0.066 0.000 2.104 117 D HA -0.208 4.430 4.640 -0.003 0.000 0.194 117 D C 2.189 178.466 176.300 -0.038 0.000 0.994 117 D CA 1.339 55.293 54.000 -0.076 0.000 0.830 117 D CB 0.257 40.990 40.800 -0.110 0.000 0.959 117 D HN -0.029 nan 8.370 nan 0.000 0.452 118 K N -0.047 120.326 120.400 -0.045 0.000 2.044 118 K HA 0.014 4.332 4.320 -0.003 0.000 0.204 118 K C 2.406 178.959 176.600 -0.078 0.000 1.049 118 K CA 0.449 56.704 56.287 -0.053 0.000 0.945 118 K CB -0.648 31.820 32.500 -0.054 0.000 0.724 118 K HN 0.308 nan 8.250 nan 0.000 0.440 119 L N -0.420 120.739 121.223 -0.107 0.000 2.046 119 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 119 L C 1.668 178.278 176.870 -0.433 0.000 1.077 119 L CA 1.397 56.070 54.840 -0.277 0.000 0.747 119 L CB -0.289 41.564 42.059 -0.345 0.000 0.896 119 L HN 0.139 nan 8.230 nan 0.000 0.432 120 Y N -1.038 119.247 120.300 -0.026 0.000 2.485 120 Y HA 0.143 4.690 4.550 -0.004 0.000 0.260 120 Y C 0.506 176.399 175.900 -0.013 0.000 1.173 120 Y CA -0.565 57.526 58.100 -0.014 0.000 1.252 120 Y CB -0.315 38.137 38.460 -0.014 0.000 1.123 120 Y HN 0.173 nan 8.280 nan 0.000 0.524 121 N N 0.041 118.769 118.700 0.047 0.000 2.738 121 N HA -0.213 4.525 4.740 -0.003 0.000 0.249 121 N C 0.378 175.918 175.510 0.051 0.000 1.047 121 N CA 0.367 53.434 53.050 0.029 0.000 0.707 121 N CB -1.291 37.209 38.487 0.022 0.000 0.937 121 N HN 0.346 nan 8.380 nan 0.000 0.545 122 L N -0.045 121.200 121.223 0.037 0.000 2.291 122 L HA 0.006 4.344 4.340 -0.003 0.000 0.214 122 L C 1.013 177.902 176.870 0.032 0.000 1.120 122 L CA 0.597 55.458 54.840 0.034 0.000 0.799 122 L CB -0.227 41.769 42.059 -0.104 0.000 0.925 122 L HN 0.295 nan 8.230 nan 0.000 0.446 123 K N 0.819 121.219 120.400 0.000 0.000 3.077 123 K HA -0.173 4.145 4.320 -0.003 0.000 0.264 123 K C -0.340 176.258 176.600 -0.004 0.000 1.008 123 K CA 0.207 56.494 56.287 -0.000 0.000 0.740 123 K CB -1.873 30.639 32.500 0.020 0.000 1.273 123 K HN 0.271 nan 8.250 nan 0.000 0.477 124 L N 1.998 123.194 121.223 -0.045 0.000 2.453 124 L HA 0.049 4.386 4.340 -0.003 0.000 0.272 124 L C 1.363 178.204 176.870 -0.048 0.000 1.182 124 L CA -0.178 54.630 54.840 -0.053 0.000 0.858 124 L CB 0.193 42.176 42.059 -0.127 0.000 1.120 124 L HN 0.254 nan 8.230 nan 0.000 0.474 125 D N 1.434 121.822 120.400 -0.020 0.000 2.358 125 D HA 0.043 4.681 4.640 -0.003 0.000 0.244 125 D C 0.575 176.832 176.300 -0.072 0.000 1.163 125 D CA -0.500 53.485 54.000 -0.025 0.000 0.945 125 D CB 1.325 42.140 40.800 0.026 0.000 1.152 125 D HN 0.419 nan 8.370 nan 0.000 0.451 126 S N 0.077 115.697 115.700 -0.135 0.000 2.368 126 S HA -0.172 4.296 4.470 -0.003 0.000 0.225 126 S C 1.715 176.217 174.600 -0.162 0.000 1.030 126 S CA 0.572 58.565 58.200 -0.344 0.000 0.999 126 S CB -0.350 62.367 63.200 -0.805 0.000 0.844 126 S HN 0.518 nan 8.310 nan 0.000 0.459 127 L N 1.764 123.056 121.223 0.115 0.000 2.093 127 L HA -0.001 4.337 4.340 -0.003 0.000 0.208 127 L C 2.185 179.119 176.870 0.106 0.000 1.085 127 L CA 1.587 56.562 54.840 0.225 0.000 0.755 127 L CB -0.960 41.248 42.059 0.249 0.000 0.904 127 L HN 0.129 nan 8.230 nan 0.000 0.435 128 S N -0.397 115.338 115.700 0.058 0.000 2.383 128 S HA -0.215 4.253 4.470 -0.003 0.000 0.229 128 S C 1.890 176.488 174.600 -0.004 0.000 1.030 128 S CA 1.531 59.753 58.200 0.037 0.000 1.002 128 S CB -0.250 62.971 63.200 0.034 0.000 0.829 128 S HN 0.471 nan 8.310 nan 0.000 0.467 129 K N 0.631 121.001 120.400 -0.051 0.000 2.063 129 K HA -0.068 4.250 4.320 -0.003 0.000 0.208 129 K C 2.054 178.633 176.600 -0.036 0.000 1.048 129 K CA 1.302 57.540 56.287 -0.081 0.000 0.928 129 K CB -0.439 31.978 32.500 -0.137 0.000 0.713 129 K HN 0.163 nan 8.250 nan 0.000 0.442 130 V N 1.936 121.846 119.914 -0.006 0.000 2.287 130 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 130 V C 2.234 178.380 176.094 0.086 0.000 1.053 130 V CA 1.710 64.044 62.300 0.056 0.000 1.027 130 V CB -0.447 31.447 31.823 0.118 0.000 0.646 130 V HN 0.274 nan 8.190 nan 0.000 0.447 131 L N -0.950 120.328 121.223 0.091 0.000 2.056 131 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 131 L C 2.400 179.319 176.870 0.081 0.000 1.078 131 L CA 1.334 56.233 54.840 0.098 0.000 0.749 131 L CB -0.537 41.579 42.059 0.095 0.000 0.901 131 L HN 0.291 nan 8.230 nan 0.000 0.433 132 L N -0.307 120.945 121.223 0.047 0.000 2.017 132 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 132 L C 2.910 179.810 176.870 0.050 0.000 1.073 132 L CA 1.227 56.085 54.840 0.031 0.000 0.745 132 L CB -0.735 41.305 42.059 -0.031 0.000 0.894 132 L HN 0.232 nan 8.230 nan 0.000 0.432 133 A N 0.040 122.882 122.820 0.035 0.000 1.902 133 A HA -0.265 4.053 4.320 -0.003 0.000 0.217 133 A C 2.396 180.037 177.584 0.095 0.000 1.181 133 A CA 2.051 54.118 52.037 0.050 0.000 0.623 133 A CB -0.472 18.545 19.000 0.029 0.000 0.818 133 A HN 0.347 nan 8.150 nan 0.000 0.443 134 K N -0.073 120.389 120.400 0.104 0.000 2.057 134 K HA -0.194 4.124 4.320 -0.003 0.000 0.207 134 K C 2.180 178.867 176.600 0.144 0.000 1.049 134 K CA 1.834 58.196 56.287 0.124 0.000 0.931 134 K CB -0.200 32.379 32.500 0.131 0.000 0.714 134 K HN 0.443 nan 8.250 nan 0.000 0.440 135 K N 0.113 120.607 120.400 0.156 0.000 2.057 135 K HA -0.127 4.191 4.320 -0.003 0.000 0.207 135 K C 1.970 178.745 176.600 0.292 0.000 1.049 135 K CA 1.217 57.631 56.287 0.211 0.000 0.931 135 K CB -0.201 32.417 32.500 0.196 0.000 0.714 135 K HN 0.231 nan 8.250 nan 0.000 0.440 136 A N 1.309 124.289 122.820 0.267 0.000 1.883 136 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 136 A C 2.042 179.743 177.584 0.195 0.000 1.186 136 A CA 1.949 54.157 52.037 0.286 0.000 0.624 136 A CB -0.677 18.428 19.000 0.175 0.000 0.822 136 A HN 0.578 nan 8.150 nan 0.000 0.444 137 E N -0.438 119.856 120.200 0.156 0.000 2.051 137 E HA -0.217 4.130 4.350 -0.003 0.000 0.192 137 E C 1.830 178.481 176.600 0.085 0.000 0.991 137 E CA 1.375 57.851 56.400 0.127 0.000 0.799 137 E CB -0.088 29.696 29.700 0.141 0.000 0.748 137 E HN 0.588 nan 8.360 nan 0.000 0.449 138 N N 0.389 119.152 118.700 0.104 0.000 2.135 138 N HA -0.117 4.621 4.740 -0.003 0.000 0.186 138 N C 1.456 176.990 175.510 0.040 0.000 1.027 138 N CA 1.250 54.349 53.050 0.080 0.000 0.849 138 N CB -0.051 38.504 38.487 0.113 0.000 1.002 138 N HN 0.286 nan 8.380 nan 0.000 0.425 139 E N -1.345 118.895 120.200 0.066 0.000 2.251 139 E HA 0.055 4.403 4.350 -0.003 0.000 0.194 139 E C 1.159 177.585 176.600 -0.289 0.000 0.964 139 E CA 0.077 56.465 56.400 -0.020 0.000 0.868 139 E CB 0.149 29.961 29.700 0.187 0.000 0.828 139 E HN 0.206 nan 8.360 nan 0.000 0.481 140 F N 0.831 120.513 119.950 -0.448 0.000 2.222 140 F HA -0.050 4.475 4.527 -0.004 0.000 0.285 140 F C 2.060 177.628 175.800 -0.388 0.000 1.068 140 F CA 0.654 58.283 58.000 -0.620 0.000 1.265 140 F CB -0.037 38.604 39.000 -0.598 0.000 1.087 140 F HN -0.258 nan 8.300 nan 0.000 0.511 141 V N 0.350 120.231 119.914 -0.055 0.000 2.427 141 V HA 0.018 4.135 4.120 -0.003 0.000 0.248 141 V C 1.766 177.733 176.094 -0.212 0.000 1.051 141 V CA 1.542 63.728 62.300 -0.189 0.000 1.048 141 V CB -1.304 30.383 31.823 -0.227 0.000 0.666 141 V HN 0.730 nan 8.190 nan 0.000 0.456 142 G N -0.116 108.599 108.800 -0.142 0.000 2.140 142 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.211 142 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.211 142 G C -0.107 174.757 174.900 -0.061 0.000 1.013 142 G CA 0.001 45.030 45.100 -0.118 0.000 0.705 142 G HN 0.449 nan 8.290 nan 0.000 0.508 143 V N 1.673 121.570 119.914 -0.027 0.000 2.370 143 V HA 0.514 4.632 4.120 -0.003 0.000 0.283 143 V C -1.480 174.622 176.094 0.014 0.000 1.023 143 V CA -1.319 60.975 62.300 -0.009 0.000 0.857 143 V CB 1.970 33.798 31.823 0.008 0.000 0.985 143 V HN 0.178 nan 8.190 nan 0.000 0.443 144 P HA 0.150 nan 4.420 nan 0.000 0.212 144 P C 0.132 177.529 177.300 0.162 0.000 1.816 144 P CA -0.309 62.851 63.100 0.100 0.000 0.944 144 P CB -0.322 31.454 31.700 0.127 0.000 1.896 145 C N -1.037 118.311 119.300 0.081 0.000 2.657 145 C HA 0.745 5.203 4.460 -0.003 0.000 0.404 145 C C 1.543 176.640 174.990 0.178 0.000 1.291 145 C CA -0.313 58.767 59.018 0.103 0.000 2.218 145 C CB -0.085 27.668 27.740 0.022 0.000 2.687 145 C HN 0.398 nan 8.230 nan 0.000 0.634 146 G N 0.415 109.351 108.800 0.226 0.000 2.485 146 G HA2 0.355 4.313 3.960 -0.003 0.000 0.260 146 G HA3 0.355 4.313 3.960 -0.003 0.000 0.260 146 G C 0.401 175.370 174.900 0.116 0.000 1.459 146 G CA -0.382 44.812 45.100 0.156 0.000 1.060 146 G HN 0.963 nan 8.290 nan 0.000 0.546 147 I N -0.664 119.957 120.570 0.086 0.000 3.968 147 I HA 0.139 4.307 4.170 -0.003 0.000 0.328 147 I C 2.266 178.449 176.117 0.110 0.000 1.290 147 I CA -0.097 61.271 61.300 0.113 0.000 1.163 147 I CB 0.130 38.203 38.000 0.122 0.000 1.024 147 I HN 0.373 nan 8.210 nan 0.000 0.413 148 L N 1.159 122.413 121.223 0.051 0.000 2.010 148 L HA -0.328 4.010 4.340 -0.003 0.000 0.219 148 L C 1.781 178.701 176.870 0.084 0.000 1.077 148 L CA 2.356 57.217 54.840 0.035 0.000 0.773 148 L CB -0.713 41.345 42.059 -0.003 0.000 0.892 148 L HN 0.264 nan 8.230 nan 0.000 0.436 149 D N -1.283 119.157 120.400 0.066 0.000 2.103 149 D HA -0.159 4.479 4.640 -0.003 0.000 0.199 149 D C 2.255 178.601 176.300 0.076 0.000 0.978 149 D CA 1.344 55.372 54.000 0.047 0.000 0.829 149 D CB -0.278 40.532 40.800 0.017 0.000 0.981 149 D HN 0.435 nan 8.370 nan 0.000 0.464 150 Q N -0.213 119.647 119.800 0.100 0.000 2.124 150 Q HA -0.053 4.284 4.340 -0.003 0.000 0.202 150 Q C 1.960 178.041 176.000 0.135 0.000 0.977 150 Q CA 0.703 56.566 55.803 0.099 0.000 0.850 150 Q CB -0.431 28.370 28.738 0.106 0.000 0.901 150 Q HN 0.282 nan 8.270 nan 0.000 0.429 151 F N 0.480 120.467 119.950 0.062 0.000 2.102 151 F HA -0.199 4.326 4.527 -0.004 0.000 0.298 151 F C 2.086 177.961 175.800 0.124 0.000 1.105 151 F CA 1.204 59.263 58.000 0.098 0.000 1.239 151 F CB -0.308 38.665 39.000 -0.045 0.000 0.991 151 F HN 0.092 nan 8.300 nan 0.000 0.474 152 A N -0.454 122.535 122.820 0.280 0.000 1.883 152 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 152 A C 2.240 179.879 177.584 0.092 0.000 1.186 152 A CA 2.019 54.166 52.037 0.182 0.000 0.624 152 A CB -1.350 17.714 19.000 0.107 0.000 0.822 152 A HN 0.238 nan 8.150 nan 0.000 0.444 153 V N -0.574 119.368 119.914 0.046 0.000 2.515 153 V HA -0.183 3.935 4.120 -0.003 0.000 0.250 153 V C 2.457 178.528 176.094 -0.037 0.000 1.058 153 V CA 1.855 64.155 62.300 -0.001 0.000 1.064 153 V CB -0.387 31.432 31.823 -0.006 0.000 0.675 153 V HN 0.384 nan 8.190 nan 0.000 0.461 154 V N -1.607 118.258 119.914 -0.082 0.000 2.426 154 V HA -0.020 4.098 4.120 -0.003 0.000 0.242 154 V C 1.879 177.770 176.094 -0.338 0.000 1.036 154 V CA 1.604 63.757 62.300 -0.246 0.000 1.044 154 V CB -0.453 31.151 31.823 -0.364 0.000 0.688 154 V HN 0.469 nan 8.190 nan 0.000 0.462 155 F N 1.026 120.824 119.950 -0.253 0.000 2.797 155 F HA 0.381 4.905 4.527 -0.005 0.000 0.302 155 F C 1.744 177.603 175.800 0.099 0.000 1.130 155 F CA 0.007 57.893 58.000 -0.190 0.000 1.387 155 F CB -0.600 38.057 39.000 -0.572 0.000 1.107 155 F HN 0.172 nan 8.300 nan 0.000 0.577 156 G N 1.288 110.204 108.800 0.192 0.000 2.391 156 G HA2 0.137 4.095 3.960 -0.003 0.000 0.234 156 G HA3 0.137 4.095 3.960 -0.003 0.000 0.234 156 G C -0.339 174.640 174.900 0.132 0.000 1.284 156 G CA -0.285 44.931 45.100 0.193 0.000 0.873 156 G HN 0.271 nan 8.290 nan 0.000 0.549 157 R N 1.055 121.607 120.500 0.087 0.000 2.575 157 R HA 0.256 4.594 4.340 -0.003 0.000 0.293 157 R C -0.059 176.216 176.300 -0.041 0.000 0.983 157 R CA -0.727 55.309 56.100 -0.106 0.000 0.887 157 R CB 1.479 31.459 30.300 -0.532 0.000 1.184 157 R HN 0.715 nan 8.270 nan 0.000 0.445 158 E N 2.254 122.434 120.200 -0.034 0.000 2.529 158 E HA 0.006 4.354 4.350 -0.003 0.000 0.259 158 E C 0.527 177.136 176.600 0.014 0.000 0.966 158 E CA 1.637 58.037 56.400 0.001 0.000 0.937 158 E CB 0.299 30.002 29.700 0.005 0.000 0.923 158 E HN 0.849 nan 8.360 nan 0.000 0.468 159 G N 3.843 112.671 108.800 0.046 0.000 2.184 159 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.264 159 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.264 159 G C -0.124 174.858 174.900 0.138 0.000 0.975 159 G CA 0.308 45.463 45.100 0.093 0.000 0.642 159 G HN 0.636 nan 8.290 nan 0.000 0.536 160 N N -0.494 118.277 118.700 0.119 0.000 2.240 160 N HA 0.596 5.334 4.740 -0.003 0.000 0.302 160 N C 0.138 175.773 175.510 0.208 0.000 1.106 160 N CA 0.114 53.281 53.050 0.195 0.000 0.778 160 N CB 2.855 41.466 38.487 0.206 0.000 1.431 160 N HN 0.584 nan 8.380 nan 0.000 0.479 161 V N -0.919 119.145 119.914 0.250 0.000 2.973 161 V HA 0.650 4.768 4.120 -0.003 0.000 0.314 161 V C 0.088 176.361 176.094 0.299 0.000 1.066 161 V CA -0.654 61.779 62.300 0.222 0.000 1.021 161 V CB 1.031 32.969 31.823 0.193 0.000 1.076 161 V HN 0.482 nan 8.190 nan 0.000 0.462 162 I N 2.868 123.582 120.570 0.241 0.000 2.355 162 I HA 0.358 4.526 4.170 -0.003 0.000 0.288 162 I C -0.684 175.530 176.117 0.161 0.000 0.999 162 I CA -0.244 61.172 61.300 0.193 0.000 1.163 162 I CB 1.326 39.426 38.000 0.166 0.000 1.316 162 I HN 0.706 nan 8.210 nan 0.000 0.454 163 F N 8.756 128.720 119.950 0.023 0.000 2.424 163 F HA 0.564 5.089 4.527 -0.003 0.000 0.356 163 F C -0.968 174.809 175.800 -0.037 0.000 1.110 163 F CA -0.613 57.379 58.000 -0.013 0.000 1.161 163 F CB 0.819 39.801 39.000 -0.030 0.000 1.115 163 F HN 0.327 nan 8.300 nan 0.000 0.507 164 L N 6.926 127.750 121.223 -0.665 0.000 2.381 164 L HA 0.413 4.751 4.340 -0.003 0.000 0.274 164 L C -1.287 175.193 176.870 -0.650 0.000 0.988 164 L CA -0.449 53.999 54.840 -0.653 0.000 0.824 164 L CB 1.417 43.060 42.059 -0.693 0.000 1.263 164 L HN 0.598 nan 8.230 nan 0.000 0.410 165 D N 2.515 122.624 120.400 -0.485 0.000 2.380 165 D HA 0.119 4.757 4.640 -0.003 0.000 0.230 165 D C 0.936 177.100 176.300 -0.227 0.000 1.154 165 D CA 0.274 54.121 54.000 -0.255 0.000 0.859 165 D CB 1.498 42.246 40.800 -0.087 0.000 1.045 165 D HN 0.760 nan 8.370 nan 0.000 0.495 166 T N 0.325 114.763 114.554 -0.195 0.000 3.118 166 T HA -0.102 4.245 4.350 -0.003 0.000 0.260 166 T C 1.560 176.342 174.700 0.136 0.000 1.139 166 T CA 0.738 62.788 62.100 -0.083 0.000 1.085 166 T CB -0.227 68.594 68.868 -0.078 0.000 0.934 166 T HN 0.560 nan 8.240 nan 0.000 0.518 167 H N 1.306 120.356 119.070 -0.035 0.000 2.355 167 H HA -0.030 4.525 4.556 -0.003 0.000 0.303 167 H C 2.369 177.640 175.328 -0.096 0.000 1.061 167 H CA 1.637 57.654 56.048 -0.052 0.000 1.368 167 H CB 0.368 30.084 29.762 -0.078 0.000 1.412 167 H HN 0.608 nan 8.280 nan 0.000 0.523 168 T N -1.738 112.762 114.554 -0.090 0.000 3.037 168 T HA 0.127 4.475 4.350 -0.003 0.000 0.251 168 T C 1.221 175.871 174.700 -0.083 0.000 1.079 168 T CA 0.430 62.450 62.100 -0.133 0.000 1.067 168 T CB 0.111 68.935 68.868 -0.074 0.000 0.948 168 T HN 0.447 nan 8.240 nan 0.000 0.496 169 L N 0.279 121.447 121.223 -0.091 0.000 4.696 169 L HA -0.137 4.201 4.340 -0.003 0.000 0.425 169 L C -0.957 175.896 176.870 -0.028 0.000 1.115 169 L CA 0.380 55.162 54.840 -0.096 0.000 0.996 169 L CB -2.069 39.992 42.059 0.004 0.000 2.077 169 L HN 0.367 nan 8.230 nan 0.000 0.792 170 D N 0.592 120.965 120.400 -0.046 0.000 2.389 170 D HA 0.466 5.104 4.640 -0.003 0.000 0.247 170 D C -0.032 176.235 176.300 -0.055 0.000 1.128 170 D CA 0.514 54.494 54.000 -0.033 0.000 0.884 170 D CB 0.764 41.543 40.800 -0.035 0.000 1.194 170 D HN 0.346 nan 8.370 nan 0.000 0.441 171 Y N -1.536 118.659 120.300 -0.175 0.000 2.625 171 Y HA 0.591 5.139 4.550 -0.004 0.000 0.338 171 Y C -1.003 174.828 175.900 -0.116 0.000 1.123 171 Y CA -1.237 56.728 58.100 -0.225 0.000 1.046 171 Y CB 1.437 39.694 38.460 -0.338 0.000 1.299 171 Y HN 0.371 nan 8.280 nan 0.000 0.464 172 E N 0.613 120.802 120.200 -0.018 0.000 2.366 172 E HA 0.406 4.753 4.350 -0.003 0.000 0.278 172 E C -2.258 174.353 176.600 0.018 0.000 0.923 172 E CA -1.088 55.271 56.400 -0.069 0.000 0.761 172 E CB 1.908 31.636 29.700 0.046 0.000 1.231 172 E HN 0.616 nan 8.360 nan 0.000 0.443 173 Y N 1.589 122.020 120.300 0.217 0.000 2.316 173 Y HA 0.394 4.942 4.550 -0.004 0.000 0.331 173 Y C 0.102 176.089 175.900 0.146 0.000 1.083 173 Y CA -0.396 57.830 58.100 0.211 0.000 1.206 173 Y CB 0.920 39.499 38.460 0.198 0.000 1.195 173 Y HN 0.380 nan 8.280 nan 0.000 0.497 174 I N 6.042 126.796 120.570 0.306 0.000 2.436 174 I HA 0.336 4.504 4.170 -0.003 0.000 0.289 174 I C -2.529 173.709 176.117 0.201 0.000 1.010 174 I CA -2.521 58.895 61.300 0.193 0.000 1.098 174 I CB 1.997 40.078 38.000 0.136 0.000 1.266 174 I HN 0.338 nan 8.210 nan 0.000 0.434 175 P HA 0.022 nan 4.420 nan 0.000 0.268 175 P C -0.942 176.459 177.300 0.168 0.000 1.205 175 P CA 0.119 63.305 63.100 0.143 0.000 0.771 175 P CB 0.378 32.126 31.700 0.079 0.000 0.858 176 F N 4.840 124.814 119.950 0.040 0.000 2.421 176 F HA 0.465 4.990 4.527 -0.004 0.000 0.337 176 F C -1.906 173.901 175.800 0.012 0.000 1.105 176 F CA -2.670 55.346 58.000 0.027 0.000 1.049 176 F CB 0.701 39.725 39.000 0.040 0.000 1.139 176 F HN 0.251 nan 8.300 nan 0.000 0.479 177 P HA 0.002 nan 4.420 nan 0.000 0.268 177 P C -1.009 176.221 177.300 -0.115 0.000 1.205 177 P CA -0.240 62.677 63.100 -0.306 0.000 0.771 177 P CB 0.592 32.036 31.700 -0.427 0.000 0.858 178 K N 2.189 122.568 120.400 -0.035 0.000 2.485 178 K HA -0.068 4.250 4.320 -0.003 0.000 0.277 178 K C 0.018 176.631 176.600 0.021 0.000 0.990 178 K CA 0.248 56.548 56.287 0.022 0.000 0.994 178 K CB -0.098 32.411 32.500 0.015 0.000 0.906 178 K HN 0.425 nan 8.250 nan 0.000 0.488 179 D N 0.488 120.928 120.400 0.066 0.000 2.983 179 D HA -0.158 4.479 4.640 -0.003 0.000 0.225 179 D C -0.723 175.633 176.300 0.094 0.000 1.174 179 D CA 0.749 54.795 54.000 0.077 0.000 0.831 179 D CB -1.283 39.551 40.800 0.057 0.000 1.104 179 D HN 0.166 nan 8.370 nan 0.000 0.421 180 V N 0.515 120.484 119.914 0.092 0.000 2.394 180 V HA 0.411 4.529 4.120 -0.003 0.000 0.282 180 V C 0.659 176.932 176.094 0.298 0.000 1.031 180 V CA -0.380 62.010 62.300 0.149 0.000 0.881 180 V CB 2.040 33.835 31.823 -0.047 0.000 0.982 180 V HN 0.028 nan 8.190 nan 0.000 0.451 181 S N 5.131 120.992 115.700 0.268 0.000 2.565 181 S HA 0.599 5.067 4.470 -0.003 0.000 0.290 181 S C -0.272 174.483 174.600 0.259 0.000 1.150 181 S CA -0.522 57.825 58.200 0.244 0.000 1.058 181 S CB 1.208 64.513 63.200 0.176 0.000 1.032 181 S HN 0.470 nan 8.310 nan 0.000 0.510 182 I N 3.546 124.223 120.570 0.178 0.000 2.301 182 I HA 0.211 4.379 4.170 -0.003 0.000 0.292 182 I C -0.346 175.863 176.117 0.152 0.000 1.046 182 I CA -0.480 60.903 61.300 0.139 0.000 1.282 182 I CB 0.521 38.525 38.000 0.007 0.000 1.409 182 I HN 0.434 nan 8.210 nan 0.000 0.484 183 L N 9.247 130.591 121.223 0.202 0.000 2.278 183 L HA 0.333 4.671 4.340 -0.003 0.000 0.287 183 L C -0.345 176.664 176.870 0.231 0.000 1.072 183 L CA 0.074 55.058 54.840 0.240 0.000 0.819 183 L CB 1.005 43.235 42.059 0.284 0.000 1.176 183 L HN 0.257 nan 8.230 nan 0.000 0.435 184 V N 6.509 126.547 119.914 0.207 0.000 2.407 184 V HA 0.331 4.449 4.120 -0.003 0.000 0.278 184 V C -0.455 175.729 176.094 0.151 0.000 1.037 184 V CA -0.301 62.088 62.300 0.149 0.000 0.900 184 V CB 1.089 33.005 31.823 0.156 0.000 0.983 184 V HN 0.646 nan 8.190 nan 0.000 0.459 185 F N 6.055 125.834 119.950 -0.285 0.000 2.434 185 F HA 0.477 5.002 4.527 -0.004 0.000 0.355 185 F C -0.639 175.032 175.800 -0.216 0.000 1.115 185 F CA -0.881 56.871 58.000 -0.414 0.000 1.010 185 F CB 0.944 39.201 39.000 -1.238 0.000 1.234 185 F HN 0.560 nan 8.300 nan 0.000 0.439 186 Y N 5.458 125.496 120.300 -0.437 0.000 2.365 186 Y HA 0.195 4.743 4.550 -0.003 0.000 0.340 186 Y C 1.477 177.126 175.900 -0.420 0.000 1.016 186 Y CA -0.637 57.300 58.100 -0.272 0.000 1.196 186 Y CB 1.085 39.497 38.460 -0.081 0.000 1.167 186 Y HN 0.745 nan 8.280 nan 0.000 0.509 187 T N 1.338 115.631 114.554 -0.435 0.000 2.962 187 T HA 0.063 4.410 4.350 -0.003 0.000 0.270 187 T C 1.546 175.927 174.700 -0.531 0.000 1.088 187 T CA 0.978 62.868 62.100 -0.350 0.000 1.127 187 T CB -0.629 68.197 68.868 -0.070 0.000 0.883 187 T HN 1.481 nan 8.240 nan 0.000 0.493 188 G N 0.196 108.139 108.800 -1.429 0.000 2.176 188 G HA2 -0.203 3.754 3.960 -0.003 0.000 0.253 188 G HA3 -0.203 3.754 3.960 -0.003 0.000 0.253 188 G C 0.035 174.596 174.900 -0.565 0.000 0.979 188 G CA -0.072 44.447 45.100 -0.968 0.000 0.641 188 G HN 0.764 nan 8.290 nan 0.000 0.530 189 V N 2.967 122.538 119.914 -0.571 0.000 2.333 189 V HA 0.478 4.596 4.120 -0.003 0.000 0.274 189 V C 1.262 177.311 176.094 -0.076 0.000 1.028 189 V CA -1.138 60.882 62.300 -0.467 0.000 0.851 189 V CB 1.195 32.716 31.823 -0.505 0.000 1.000 189 V HN 0.341 nan 8.190 nan 0.000 0.456 196 S N 2.115 117.779 115.700 -0.060 0.000 2.382 196 S HA -0.051 4.417 4.470 -0.003 0.000 0.228 196 S C 1.700 176.244 174.600 -0.092 0.000 1.027 196 S CA 1.243 59.401 58.200 -0.071 0.000 0.991 196 S CB -0.586 62.559 63.200 -0.091 0.000 0.823 196 S HN 0.490 nan 8.310 nan 0.000 0.469 197 E N 0.400 120.492 120.200 -0.180 0.000 2.072 197 E HA -0.109 4.239 4.350 -0.003 0.000 0.191 197 E C 1.751 178.327 176.600 -0.040 0.000 0.985 197 E CA 1.208 57.471 56.400 -0.229 0.000 0.801 197 E CB -0.574 28.692 29.700 -0.723 0.000 0.750 197 E HN 0.823 nan 8.360 nan 0.000 0.452 198 Y N 1.446 121.719 120.300 -0.045 0.000 2.145 198 Y HA -0.235 4.313 4.550 -0.004 0.000 0.286 198 Y C 2.346 178.200 175.900 -0.076 0.000 1.145 198 Y CA 1.895 60.016 58.100 0.035 0.000 1.148 198 Y CB -0.311 38.192 38.460 0.072 0.000 0.981 198 Y HN 0.023 nan 8.280 nan 0.000 0.507 199 A N 0.221 123.098 122.820 0.095 0.000 1.908 199 A HA -0.222 4.095 4.320 -0.003 0.000 0.218 199 A C 2.073 179.604 177.584 -0.089 0.000 1.181 199 A CA 1.984 54.020 52.037 -0.002 0.000 0.627 199 A CB -0.731 18.284 19.000 0.025 0.000 0.818 199 A HN 0.659 nan 8.150 nan 0.000 0.445 200 E N -0.685 119.462 120.200 -0.089 0.000 2.051 200 E HA -0.189 4.159 4.350 -0.003 0.000 0.192 200 E C 2.352 178.896 176.600 -0.093 0.000 0.991 200 E CA 0.954 57.311 56.400 -0.071 0.000 0.799 200 E CB -0.183 29.476 29.700 -0.067 0.000 0.748 200 E HN 0.354 nan 8.360 nan 0.000 0.449 201 R N 1.059 121.424 120.500 -0.225 0.000 2.091 201 R HA -0.141 4.197 4.340 -0.003 0.000 0.238 201 R C 2.217 178.373 176.300 -0.239 0.000 1.136 201 R CA 1.156 57.072 56.100 -0.306 0.000 0.959 201 R CB -0.589 29.461 30.300 -0.417 0.000 0.856 201 R HN 0.141 nan 8.270 nan 0.000 0.437 202 K N -0.228 119.838 120.400 -0.557 0.000 2.026 202 K HA -0.222 4.096 4.320 -0.003 0.000 0.208 202 K C 2.147 178.639 176.600 -0.180 0.000 1.048 202 K CA 1.749 57.595 56.287 -0.734 0.000 0.929 202 K CB -0.231 31.729 32.500 -0.900 0.000 0.713 202 K HN 0.193 nan 8.250 nan 0.000 0.439 203 H N 0.343 119.315 119.070 -0.163 0.000 2.319 203 H HA -0.081 4.473 4.556 -0.003 0.000 0.299 203 H C 1.844 177.173 175.328 0.002 0.000 1.092 203 H CA 2.381 58.399 56.048 -0.050 0.000 1.302 203 H CB -0.058 29.678 29.762 -0.044 0.000 1.373 203 H HN 0.189 nan 8.280 nan 0.000 0.497 204 I N 0.040 120.649 120.570 0.065 0.000 2.226 204 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 204 I C 2.720 178.889 176.117 0.086 0.000 1.100 204 I CA 1.018 62.292 61.300 -0.042 0.000 1.374 204 I CB -0.447 37.512 38.000 -0.068 0.000 1.057 204 I HN 0.428 nan 8.210 nan 0.000 0.413 205 A N 0.430 123.377 122.820 0.212 0.000 1.902 205 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 205 A C 2.207 179.995 177.584 0.340 0.000 1.181 205 A CA 1.774 54.053 52.037 0.403 0.000 0.623 205 A CB -0.573 18.701 19.000 0.457 0.000 0.818 205 A HN 0.445 nan 8.150 nan 0.000 0.443 206 E N -0.754 119.549 120.200 0.171 0.000 2.072 206 E HA -0.198 4.150 4.350 -0.003 0.000 0.191 206 E C 2.054 178.692 176.600 0.062 0.000 0.985 206 E CA 1.181 57.647 56.400 0.109 0.000 0.801 206 E CB -0.122 29.593 29.700 0.026 0.000 0.750 206 E HN 0.795 nan 8.360 nan 0.000 0.452 207 E N 0.421 120.623 120.200 0.003 0.000 2.077 207 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 207 E C 1.998 178.664 176.600 0.111 0.000 0.989 207 E CA 1.250 57.673 56.400 0.038 0.000 0.800 207 E CB 0.125 29.868 29.700 0.072 0.000 0.746 207 E HN 0.037 nan 8.360 nan 0.000 0.452 208 S N 0.642 116.459 115.700 0.195 0.000 2.368 208 S HA -0.146 4.322 4.470 -0.003 0.000 0.225 208 S C 1.935 176.461 174.600 -0.123 0.000 1.030 208 S CA 0.870 59.106 58.200 0.060 0.000 0.999 208 S CB -0.238 63.003 63.200 0.068 0.000 0.844 208 S HN 0.278 nan 8.310 nan 0.000 0.459 209 L N 1.042 122.261 121.223 -0.006 0.000 2.042 209 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 209 L C 2.468 179.326 176.870 -0.020 0.000 1.076 209 L CA 1.350 56.184 54.840 -0.009 0.000 0.749 209 L CB -0.435 41.700 42.059 0.126 0.000 0.893 209 L HN 0.286 nan 8.230 nan 0.000 0.432 210 K N 0.051 120.454 120.400 0.004 0.000 2.057 210 K HA -0.122 4.196 4.320 -0.003 0.000 0.206 210 K C 2.052 178.634 176.600 -0.029 0.000 1.050 210 K CA 1.181 57.466 56.287 -0.003 0.000 0.935 210 K CB -0.134 32.370 32.500 0.008 0.000 0.715 210 K HN 0.232 nan 8.250 nan 0.000 0.439 211 I N 1.195 121.737 120.570 -0.047 0.000 2.208 211 I HA -0.295 3.873 4.170 -0.003 0.000 0.245 211 I C 2.002 178.069 176.117 -0.083 0.000 1.097 211 I CA 1.330 62.587 61.300 -0.071 0.000 1.363 211 I CB -0.189 37.751 38.000 -0.100 0.000 1.051 211 I HN 0.123 nan 8.210 nan 0.000 0.413 212 L N 0.286 121.441 121.223 -0.112 0.000 2.395 212 L HA 0.076 4.414 4.340 -0.003 0.000 0.218 212 L C 1.537 178.366 176.870 -0.069 0.000 1.130 212 L CA 0.639 55.410 54.840 -0.115 0.000 0.826 212 L CB -0.608 41.337 42.059 -0.190 0.000 0.941 212 L HN 0.517 nan 8.230 nan 0.000 0.451 213 G N 0.499 109.270 108.800 -0.049 0.000 2.176 213 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.252 213 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.252 213 G C 0.060 174.949 174.900 -0.017 0.000 1.024 213 G CA 0.061 45.146 45.100 -0.025 0.000 0.755 213 G HN 0.198 nan 8.290 nan 0.000 0.507 214 K N -0.855 119.533 120.400 -0.020 0.000 2.328 214 K HA 0.662 4.980 4.320 -0.003 0.000 0.246 214 K C 1.178 177.781 176.600 0.006 0.000 0.955 214 K CA -0.223 56.058 56.287 -0.011 0.000 0.817 214 K CB 1.628 34.116 32.500 -0.019 0.000 1.208 214 K HN 0.256 nan 8.250 nan 0.000 0.432 215 G N -0.211 108.580 108.800 -0.015 0.000 2.887 215 G HA2 -0.027 3.930 3.960 -0.003 0.000 0.211 215 G HA3 -0.027 3.930 3.960 -0.003 0.000 0.211 215 G C 0.308 175.136 174.900 -0.120 0.000 1.152 215 G CA 0.284 45.370 45.100 -0.023 0.000 0.769 215 G HN 0.434 nan 8.290 nan 0.000 0.541 216 S N -0.969 114.633 115.700 -0.165 0.000 2.541 216 S HA 0.408 4.876 4.470 -0.003 0.000 0.271 216 S C 1.242 175.825 174.600 -0.028 0.000 1.133 216 S CA 0.385 58.468 58.200 -0.196 0.000 0.876 216 S CB 1.499 64.361 63.200 -0.563 0.000 1.105 216 S HN 0.283 nan 8.310 nan 0.000 0.470 217 S N 3.254 118.967 115.700 0.022 0.000 2.474 217 S HA -0.024 4.444 4.470 -0.003 0.000 0.235 217 S C 1.371 175.975 174.600 0.007 0.000 0.997 217 S CA 0.514 58.780 58.200 0.110 0.000 0.949 217 S CB -0.440 62.719 63.200 -0.068 0.000 0.766 217 S HN 0.756 nan 8.310 nan 0.000 0.517 218 K N 1.401 121.731 120.400 -0.116 0.000 2.211 218 K HA -0.098 4.220 4.320 -0.003 0.000 0.204 218 K C 1.697 178.294 176.600 -0.006 0.000 1.047 218 K CA 1.558 57.779 56.287 -0.110 0.000 0.935 218 K CB -0.179 32.184 32.500 -0.230 0.000 0.728 218 K HN 0.619 nan 8.250 nan 0.000 0.452 219 E N 0.565 120.761 120.200 -0.007 0.000 2.489 219 E HA 0.010 4.358 4.350 -0.003 0.000 0.193 219 E C -0.319 176.303 176.600 0.037 0.000 1.057 219 E CA 0.030 56.438 56.400 0.014 0.000 0.866 219 E CB 0.493 30.189 29.700 -0.007 0.000 0.916 219 E HN -0.035 nan 8.360 nan 0.000 0.500 220 V N 1.789 121.747 119.914 0.072 0.000 2.435 220 V HA 0.296 4.414 4.120 -0.003 0.000 0.290 220 V C 0.186 176.337 176.094 0.095 0.000 1.030 220 V CA -0.660 61.696 62.300 0.092 0.000 0.881 220 V CB 1.663 33.601 31.823 0.190 0.000 0.983 220 V HN 0.073 nan 8.190 nan 0.000 0.445 221 R N 1.840 122.380 120.500 0.067 0.000 2.720 221 R HA 0.339 4.677 4.340 -0.003 0.000 0.272 221 R C 1.157 177.497 176.300 0.067 0.000 0.991 221 R CA -0.696 55.441 56.100 0.061 0.000 1.010 221 R CB 1.778 32.103 30.300 0.041 0.000 1.141 221 R HN 0.880 nan 8.270 nan 0.000 0.494 222 E N 1.407 121.646 120.200 0.065 0.000 2.136 222 E HA -0.237 4.111 4.350 -0.003 0.000 0.202 222 E C 1.641 178.272 176.600 0.051 0.000 1.019 222 E CA 2.067 58.507 56.400 0.066 0.000 0.819 222 E CB -0.216 29.516 29.700 0.053 0.000 0.739 222 E HN 0.875 nan 8.360 nan 0.000 0.458 223 G N 0.350 109.172 108.800 0.036 0.000 2.442 223 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.219 223 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.219 223 G C 1.229 176.139 174.900 0.015 0.000 1.141 223 G CA 0.930 46.045 45.100 0.024 0.000 0.763 223 G HN 0.375 nan 8.290 nan 0.000 0.554 224 E N -0.021 120.186 120.200 0.012 0.000 2.347 224 E HA 0.058 4.406 4.350 -0.003 0.000 0.196 224 E C 2.323 178.910 176.600 -0.022 0.000 1.008 224 E CA 0.015 56.408 56.400 -0.011 0.000 0.852 224 E CB -0.092 29.593 29.700 -0.024 0.000 0.783 224 E HN 0.420 nan 8.360 nan 0.000 0.505 225 L N 0.931 122.157 121.223 0.006 0.000 2.376 225 L HA -0.106 4.232 4.340 -0.003 0.000 0.219 225 L C 2.459 179.333 176.870 0.006 0.000 1.133 225 L CA 0.794 55.640 54.840 0.011 0.000 0.816 225 L CB -0.541 41.567 42.059 0.080 0.000 0.933 225 L HN 0.183 nan 8.230 nan 0.000 0.449 226 S N -0.107 115.595 115.700 0.004 0.000 2.440 226 S HA -0.194 4.274 4.470 -0.003 0.000 0.238 226 S C 1.773 176.360 174.600 -0.021 0.000 1.010 226 S CA 0.859 59.057 58.200 -0.003 0.000 0.972 226 S CB -0.299 62.901 63.200 -0.000 0.000 0.774 226 S HN 0.459 nan 8.310 nan 0.000 0.501 227 K N 0.555 120.934 120.400 -0.034 0.000 2.365 227 K HA 0.199 4.517 4.320 -0.003 0.000 0.199 227 K C 0.307 176.863 176.600 -0.073 0.000 1.045 227 K CA 0.300 56.556 56.287 -0.052 0.000 0.962 227 K CB -0.290 32.175 32.500 -0.058 0.000 0.759 227 K HN 0.425 nan 8.250 nan 0.000 0.469 228 L N 1.875 123.057 121.223 -0.068 0.000 2.379 228 L HA 0.250 4.588 4.340 -0.003 0.000 0.269 228 L C -2.251 174.572 176.870 -0.079 0.000 1.084 228 L CA -2.556 52.233 54.840 -0.086 0.000 0.802 228 L CB 0.499 42.540 42.059 -0.031 0.000 1.175 228 L HN -0.220 nan 8.230 nan 0.000 0.448 229 P HA 0.040 nan 4.420 nan 0.000 0.268 229 P C -2.085 175.212 177.300 -0.006 0.000 1.208 229 P CA -0.925 62.108 63.100 -0.111 0.000 0.777 229 P CB 0.034 31.587 31.700 -0.246 0.000 0.875 230 P HA -0.214 nan 4.420 nan 0.000 0.217 230 P C 1.456 178.731 177.300 -0.041 0.000 1.162 230 P CA 1.195 64.287 63.100 -0.013 0.000 0.901 230 P CB -0.190 31.497 31.700 -0.022 0.000 0.793 231 L N -1.559 119.632 121.223 -0.053 0.000 2.027 231 L HA -0.152 4.186 4.340 -0.003 0.000 0.206 231 L C 2.263 178.964 176.870 -0.281 0.000 1.074 231 L CA 2.015 56.698 54.840 -0.262 0.000 0.745 231 L CB -1.533 40.372 42.059 -0.256 0.000 0.898 231 L HN -0.005 nan 8.230 nan 0.000 0.433 232 H N -0.697 118.299 119.070 -0.123 0.000 2.319 232 H HA -0.187 4.366 4.556 -0.004 0.000 0.297 232 H C 2.414 177.812 175.328 0.117 0.000 1.097 232 H CA 2.135 58.211 56.048 0.047 0.000 1.285 232 H CB -0.252 29.540 29.762 0.050 0.000 1.368 232 H HN 0.268 nan 8.280 nan 0.000 0.495 233 R N 0.873 121.480 120.500 0.179 0.000 2.081 233 R HA -0.149 4.189 4.340 -0.003 0.000 0.235 233 R C 2.263 178.666 176.300 0.171 0.000 1.131 233 R CA 1.633 57.825 56.100 0.154 0.000 0.960 233 R CB -0.038 30.306 30.300 0.074 0.000 0.856 233 R HN 0.274 nan 8.270 nan 0.000 0.436 234 K N -0.378 120.061 120.400 0.064 0.000 2.009 234 K HA -0.171 4.147 4.320 -0.003 0.000 0.210 234 K C 1.924 178.704 176.600 0.300 0.000 1.049 234 K CA 1.727 58.062 56.287 0.080 0.000 0.929 234 K CB -0.183 32.249 32.500 -0.113 0.000 0.714 234 K HN 0.058 nan 8.250 nan 0.000 0.440 235 F N 0.214 120.280 119.950 0.194 0.000 2.113 235 F HA -0.094 4.431 4.527 -0.004 0.000 0.297 235 F C 2.248 178.313 175.800 0.441 0.000 1.103 235 F CA 0.734 58.901 58.000 0.278 0.000 1.248 235 F CB -1.102 37.928 39.000 0.051 0.000 0.999 235 F HN 0.026 nan 8.300 nan 0.000 0.475 236 F N 0.637 120.848 119.950 0.435 0.000 2.293 236 F HA -0.003 4.522 4.527 -0.004 0.000 0.300 236 F C 2.441 178.368 175.800 0.212 0.000 1.086 236 F CA 1.153 59.332 58.000 0.297 0.000 1.375 236 F CB -0.627 38.497 39.000 0.207 0.000 1.045 236 F HN -0.030 nan 8.300 nan 0.000 0.516 237 G N -0.972 108.053 108.800 0.377 0.000 2.418 237 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.217 237 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.217 237 G C 1.523 176.518 174.900 0.157 0.000 1.158 237 G CA 1.008 46.254 45.100 0.242 0.000 0.771 237 G HN 0.503 nan 8.290 nan 0.000 0.545 238 Y N 1.325 121.708 120.300 0.139 0.000 2.128 238 Y HA -0.125 4.423 4.550 -0.004 0.000 0.284 238 Y C 2.526 178.359 175.900 -0.112 0.000 1.154 238 Y CA 1.593 59.715 58.100 0.036 0.000 1.149 238 Y CB -0.211 38.298 38.460 0.082 0.000 0.976 238 Y HN 0.195 nan 8.280 nan 0.000 0.505 239 I N -0.841 119.523 120.570 -0.343 0.000 2.226 239 I HA -0.303 3.865 4.170 -0.003 0.000 0.245 239 I C 2.252 178.108 176.117 -0.435 0.000 1.100 239 I CA 1.289 62.257 61.300 -0.552 0.000 1.374 239 I CB -0.558 37.025 38.000 -0.695 0.000 1.057 239 I HN 0.142 nan 8.210 nan 0.000 0.413 240 V N 0.864 120.636 119.914 -0.236 0.000 2.295 240 V HA -0.266 3.852 4.120 -0.003 0.000 0.246 240 V C 2.561 178.583 176.094 -0.119 0.000 1.049 240 V CA 1.840 64.089 62.300 -0.086 0.000 1.024 240 V CB -0.769 31.095 31.823 0.070 0.000 0.648 240 V HN 0.369 nan 8.190 nan 0.000 0.447 241 R N -0.183 120.219 120.500 -0.163 0.000 2.081 241 R HA -0.218 4.120 4.340 -0.003 0.000 0.235 241 R C 2.358 178.522 176.300 -0.227 0.000 1.131 241 R CA 1.740 57.748 56.100 -0.153 0.000 0.960 241 R CB -0.301 29.927 30.300 -0.119 0.000 0.856 241 R HN 0.517 nan 8.270 nan 0.000 0.436 242 E N 0.969 120.897 120.200 -0.454 0.000 2.051 242 E HA -0.163 4.185 4.350 -0.003 0.000 0.192 242 E C 1.605 178.099 176.600 -0.177 0.000 0.991 242 E CA 1.358 57.507 56.400 -0.419 0.000 0.799 242 E CB -0.120 29.124 29.700 -0.759 0.000 0.748 242 E HN 0.182 nan 8.360 nan 0.000 0.449 243 N N 0.342 118.962 118.700 -0.134 0.000 2.061 243 N HA -0.205 4.533 4.740 -0.003 0.000 0.193 243 N C 1.670 177.244 175.510 0.106 0.000 1.030 243 N CA 1.698 54.791 53.050 0.072 0.000 0.856 243 N CB -0.682 37.853 38.487 0.080 0.000 1.023 243 N HN 0.312 nan 8.380 nan 0.000 0.424 244 A N 1.461 124.296 122.820 0.026 0.000 1.940 244 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 244 A C 2.273 179.846 177.584 -0.018 0.000 1.176 244 A CA 1.271 53.313 52.037 0.008 0.000 0.631 244 A CB -0.447 18.550 19.000 -0.004 0.000 0.814 244 A HN 0.267 nan 8.150 nan 0.000 0.446 245 R N -0.729 119.753 120.500 -0.030 0.000 2.096 245 R HA -0.075 4.263 4.340 -0.003 0.000 0.235 245 R C 2.022 178.314 176.300 -0.014 0.000 1.127 245 R CA 1.373 57.459 56.100 -0.024 0.000 0.968 245 R CB -0.509 29.774 30.300 -0.028 0.000 0.861 245 R HN 0.425 nan 8.270 nan 0.000 0.440 246 V N 1.600 121.520 119.914 0.010 0.000 2.343 246 V HA -0.247 3.871 4.120 -0.003 0.000 0.247 246 V C 2.300 178.365 176.094 -0.047 0.000 1.051 246 V CA 1.693 64.019 62.300 0.044 0.000 1.036 246 V CB -0.464 31.452 31.823 0.155 0.000 0.654 246 V HN 0.292 nan 8.190 nan 0.000 0.451 247 L N -0.497 120.652 121.223 -0.124 0.000 2.083 247 L HA -0.173 4.165 4.340 -0.003 0.000 0.209 247 L C 2.605 179.362 176.870 -0.187 0.000 1.083 247 L CA 1.577 56.267 54.840 -0.251 0.000 0.752 247 L CB -0.662 41.257 42.059 -0.234 0.000 0.899 247 L HN 0.380 nan 8.230 nan 0.000 0.433 248 E N -0.118 120.018 120.200 -0.107 0.000 2.051 248 E HA -0.196 4.152 4.350 -0.003 0.000 0.192 248 E C 2.299 178.851 176.600 -0.079 0.000 0.991 248 E CA 1.415 57.767 56.400 -0.080 0.000 0.799 248 E CB -0.023 29.651 29.700 -0.044 0.000 0.748 248 E HN 0.274 nan 8.360 nan 0.000 0.449 249 V N 1.170 121.047 119.914 -0.062 0.000 2.427 249 V HA -0.252 3.866 4.120 -0.003 0.000 0.248 249 V C 2.450 178.497 176.094 -0.079 0.000 1.051 249 V CA 1.820 64.094 62.300 -0.043 0.000 1.048 249 V CB -0.524 31.302 31.823 0.006 0.000 0.666 249 V HN 0.230 nan 8.190 nan 0.000 0.456 250 R N 0.239 120.648 120.500 -0.151 0.000 2.096 250 R HA -0.220 4.118 4.340 -0.003 0.000 0.240 250 R C 2.035 178.217 176.300 -0.196 0.000 1.139 250 R CA 2.331 58.285 56.100 -0.243 0.000 0.952 250 R CB -0.397 29.567 30.300 -0.560 0.000 0.854 250 R HN 0.493 nan 8.270 nan 0.000 0.436 251 D N 0.083 120.373 120.400 -0.183 0.000 2.117 251 D HA -0.118 4.520 4.640 -0.003 0.000 0.197 251 D C 1.753 177.992 176.300 -0.101 0.000 0.987 251 D CA 1.577 55.494 54.000 -0.138 0.000 0.829 251 D CB -0.292 40.436 40.800 -0.121 0.000 0.961 251 D HN 0.427 nan 8.370 nan 0.000 0.460 252 A N 0.622 123.387 122.820 -0.090 0.000 1.898 252 A HA -0.082 4.236 4.320 -0.003 0.000 0.216 252 A C 2.398 179.930 177.584 -0.088 0.000 1.181 252 A CA 0.756 52.746 52.037 -0.079 0.000 0.620 252 A CB -0.751 18.209 19.000 -0.067 0.000 0.819 252 A HN 0.183 nan 8.150 nan 0.000 0.442 253 L N -0.746 120.427 121.223 -0.084 0.000 2.083 253 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 253 L C 2.426 179.252 176.870 -0.074 0.000 1.083 253 L CA 1.548 56.338 54.840 -0.083 0.000 0.752 253 L CB -0.324 41.713 42.059 -0.036 0.000 0.899 253 L HN 0.338 nan 8.230 nan 0.000 0.433 254 K N -0.155 120.202 120.400 -0.072 0.000 2.362 254 K HA -0.144 4.174 4.320 -0.003 0.000 0.200 254 K C 1.483 178.047 176.600 -0.059 0.000 1.046 254 K CA 0.921 57.172 56.287 -0.061 0.000 0.952 254 K CB 0.070 32.525 32.500 -0.075 0.000 0.753 254 K HN 0.399 nan 8.250 nan 0.000 0.466 255 E N -0.878 119.281 120.200 -0.068 0.000 2.472 255 E HA 0.064 4.412 4.350 -0.003 0.000 0.196 255 E C 0.715 177.271 176.600 -0.074 0.000 1.033 255 E CA 0.251 56.613 56.400 -0.064 0.000 0.886 255 E CB 0.787 30.450 29.700 -0.062 0.000 0.944 255 E HN 0.369 nan 8.360 nan 0.000 0.492 256 G N 2.569 111.313 108.800 -0.094 0.000 2.153 256 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.252 256 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.252 256 G C 0.166 174.977 174.900 -0.149 0.000 0.994 256 G CA 0.272 45.298 45.100 -0.125 0.000 0.698 256 G HN 0.228 nan 8.290 nan 0.000 0.521 257 N N 0.494 119.116 118.700 -0.130 0.000 2.739 257 N HA 0.328 5.066 4.740 -0.003 0.000 0.266 257 N C 1.411 176.818 175.510 -0.171 0.000 1.168 257 N CA 0.529 53.502 53.050 -0.128 0.000 1.055 257 N CB 0.822 39.257 38.487 -0.086 0.000 1.393 257 N HN 0.192 nan 8.380 nan 0.000 0.514 258 V N 2.554 122.305 119.914 -0.271 0.000 2.667 258 V HA -0.108 4.010 4.120 -0.003 0.000 0.252 258 V C 2.062 177.950 176.094 -0.343 0.000 1.065 258 V CA 1.682 63.747 62.300 -0.391 0.000 1.083 258 V CB -0.287 31.150 31.823 -0.644 0.000 0.692 258 V HN 0.687 nan 8.190 nan 0.000 0.468 259 E N -0.139 119.917 120.200 -0.240 0.000 2.085 259 E HA -0.316 4.032 4.350 -0.003 0.000 0.194 259 E C 2.100 178.707 176.600 0.013 0.000 0.994 259 E CA 1.814 58.207 56.400 -0.012 0.000 0.801 259 E CB -0.089 29.640 29.700 0.050 0.000 0.743 259 E HN 0.686 nan 8.360 nan 0.000 0.453 260 E N -0.025 120.158 120.200 -0.027 0.000 2.072 260 E HA -0.117 4.231 4.350 -0.003 0.000 0.190 260 E C 2.003 178.600 176.600 -0.006 0.000 0.982 260 E CA 1.123 57.517 56.400 -0.010 0.000 0.803 260 E CB -0.135 29.549 29.700 -0.026 0.000 0.755 260 E HN 0.164 nan 8.360 nan 0.000 0.453 261 V N 0.385 120.278 119.914 -0.035 0.000 2.287 261 V HA -0.262 3.856 4.120 -0.003 0.000 0.248 261 V C 2.306 178.419 176.094 0.032 0.000 1.053 261 V CA 2.067 64.359 62.300 -0.013 0.000 1.027 261 V CB -1.236 30.559 31.823 -0.045 0.000 0.646 261 V HN 0.508 nan 8.190 nan 0.000 0.447 262 G N -0.422 108.406 108.800 0.047 0.000 2.446 262 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.217 262 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.217 262 G C 1.646 176.606 174.900 0.099 0.000 1.168 262 G CA 1.019 46.188 45.100 0.115 0.000 0.771 262 G HN 0.486 nan 8.290 nan 0.000 0.551 263 K N -0.125 120.327 120.400 0.087 0.000 2.063 263 K HA -0.033 4.285 4.320 -0.003 0.000 0.208 263 K C 2.439 179.087 176.600 0.081 0.000 1.048 263 K CA 1.164 57.501 56.287 0.083 0.000 0.928 263 K CB -0.253 32.287 32.500 0.067 0.000 0.713 263 K HN 0.364 nan 8.250 nan 0.000 0.442 264 I N 0.522 121.129 120.570 0.062 0.000 2.252 264 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 264 I C 2.013 178.171 176.117 0.068 0.000 1.102 264 I CA 0.724 62.058 61.300 0.056 0.000 1.385 264 I CB -0.150 37.870 38.000 0.033 0.000 1.064 264 I HN 0.039 nan 8.210 nan 0.000 0.414 265 L N 0.286 121.551 121.223 0.070 0.000 2.042 265 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 265 L C 2.596 179.504 176.870 0.063 0.000 1.076 265 L CA 2.030 56.913 54.840 0.071 0.000 0.749 265 L CB -1.005 41.102 42.059 0.080 0.000 0.893 265 L HN 0.203 nan 8.230 nan 0.000 0.432 266 T N -1.761 112.835 114.554 0.071 0.000 2.737 266 T HA -0.173 4.175 4.350 -0.003 0.000 0.265 266 T C 1.809 176.591 174.700 0.137 0.000 1.038 266 T CA 1.817 63.959 62.100 0.070 0.000 1.144 266 T CB -0.325 68.628 68.868 0.142 0.000 0.866 266 T HN 0.358 nan 8.240 nan 0.000 0.434 267 T N 2.048 116.708 114.554 0.177 0.000 2.720 267 T HA -0.085 4.263 4.350 -0.003 0.000 0.268 267 T C 2.357 177.160 174.700 0.171 0.000 1.037 267 T CA 1.243 63.469 62.100 0.209 0.000 1.144 267 T CB -0.540 68.414 68.868 0.142 0.000 0.864 267 T HN 0.437 nan 8.240 nan 0.000 0.444 268 A N 0.884 123.773 122.820 0.115 0.000 1.902 268 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 268 A C 1.993 179.626 177.584 0.081 0.000 1.181 268 A CA 2.212 54.319 52.037 0.118 0.000 0.623 268 A CB -0.948 18.108 19.000 0.093 0.000 0.818 268 A HN 0.659 nan 8.150 nan 0.000 0.443 269 H N -1.702 117.301 119.070 -0.111 0.000 2.290 269 H HA -0.216 4.337 4.556 -0.004 0.000 0.298 269 H C 1.818 176.974 175.328 -0.287 0.000 1.087 269 H CA 2.448 58.310 56.048 -0.310 0.000 1.291 269 H CB -0.377 29.009 29.762 -0.627 0.000 1.369 269 H HN 0.687 nan 8.280 nan 0.000 0.492 270 W N 0.285 121.624 121.300 0.066 0.000 2.402 270 W HA -0.081 4.577 4.660 -0.003 0.000 0.286 270 W C 2.314 178.837 176.519 0.005 0.000 1.221 270 W CA 0.440 57.799 57.345 0.024 0.000 1.257 270 W CB -0.036 29.482 29.460 0.096 0.000 1.120 270 W HN 0.274 nan 8.180 nan 0.000 0.551 271 D N 0.664 121.204 120.400 0.232 0.000 2.084 271 D HA -0.171 4.467 4.640 -0.003 0.000 0.194 271 D C 2.110 178.479 176.300 0.114 0.000 0.990 271 D CA 1.350 55.496 54.000 0.244 0.000 0.826 271 D CB -0.450 40.547 40.800 0.328 0.000 0.971 271 D HN 0.076 nan 8.370 nan 0.000 0.453 272 L N 0.182 121.359 121.223 -0.078 0.000 2.013 272 L HA -0.226 4.111 4.340 -0.003 0.000 0.212 272 L C 2.585 179.297 176.870 -0.263 0.000 1.073 272 L CA 1.518 56.135 54.840 -0.372 0.000 0.753 272 L CB -0.421 41.404 42.059 -0.390 0.000 0.890 272 L HN 0.040 nan 8.230 nan 0.000 0.432 273 A N -0.298 122.379 122.820 -0.238 0.000 1.897 273 A HA -0.177 4.141 4.320 -0.003 0.000 0.215 273 A C 2.286 179.888 177.584 0.029 0.000 1.181 273 A CA 1.600 53.564 52.037 -0.121 0.000 0.620 273 A CB -0.201 18.787 19.000 -0.020 0.000 0.821 273 A HN 0.337 nan 8.150 nan 0.000 0.443 274 K N -0.952 119.510 120.400 0.103 0.000 2.202 274 K HA 0.072 4.390 4.320 -0.003 0.000 0.201 274 K C 1.319 177.994 176.600 0.125 0.000 1.051 274 K CA 0.978 57.341 56.287 0.127 0.000 0.977 274 K CB 0.048 32.640 32.500 0.154 0.000 0.792 274 K HN 0.368 nan 8.250 nan 0.000 0.469 275 N N -0.476 118.311 118.700 0.146 0.000 2.508 275 N HA -0.048 4.690 4.740 -0.003 0.000 0.186 275 N C 1.393 177.071 175.510 0.279 0.000 1.034 275 N CA 0.719 53.898 53.050 0.215 0.000 0.885 275 N CB -0.065 38.579 38.487 0.261 0.000 1.135 275 N HN 0.055 nan 8.380 nan 0.000 0.435 276 Y N 1.754 122.002 120.300 -0.086 0.000 2.516 276 Y HA 0.043 4.591 4.550 -0.004 0.000 0.291 276 Y C 0.005 175.716 175.900 -0.315 0.000 1.131 276 Y CA 0.553 58.457 58.100 -0.327 0.000 1.281 276 Y CB 0.056 38.008 38.460 -0.847 0.000 1.013 276 Y HN 0.074 nan 8.280 nan 0.000 0.554 277 E N -0.963 119.177 120.200 -0.099 0.000 2.320 277 E HA -0.189 4.159 4.350 -0.003 0.000 0.234 277 E C 0.275 176.698 176.600 -0.295 0.000 1.183 277 E CA 0.490 56.834 56.400 -0.093 0.000 0.713 277 E CB -1.681 28.060 29.700 0.069 0.000 1.226 277 E HN 0.362 nan 8.360 nan 0.000 0.382 278 V N -3.577 116.031 119.914 -0.511 0.000 3.253 278 V HA 0.350 4.468 4.120 -0.003 0.000 0.320 278 V C 0.614 176.172 176.094 -0.894 0.000 1.442 278 V CA 0.252 61.890 62.300 -1.104 0.000 1.097 278 V CB 1.361 32.729 31.823 -0.759 0.000 1.008 278 V HN 0.176 nan 8.190 nan 0.000 0.463 279 S N 0.399 115.816 115.700 -0.471 0.000 2.666 279 S HA 0.815 5.283 4.470 -0.003 0.000 0.279 279 S C 0.114 174.650 174.600 -0.107 0.000 1.149 279 S CA 0.381 58.441 58.200 -0.233 0.000 1.020 279 S CB 1.505 64.619 63.200 -0.143 0.000 1.127 279 S HN 1.246 nan 8.310 nan 0.000 0.537 280 C N -0.035 119.290 119.300 0.042 0.000 3.321 280 C HA 0.614 5.072 4.460 -0.003 0.000 0.329 280 C C 0.986 176.073 174.990 0.161 0.000 1.394 280 C CA -0.646 58.436 59.018 0.107 0.000 1.291 280 C CB 0.691 28.492 27.740 0.102 0.000 1.606 280 C HN 1.075 nan 8.230 nan 0.000 0.463 281 K N 0.712 121.220 120.400 0.180 0.000 2.211 281 K HA -0.101 4.217 4.320 -0.003 0.000 0.203 281 K C 1.145 177.871 176.600 0.210 0.000 1.050 281 K CA 2.292 58.730 56.287 0.251 0.000 0.945 281 K CB -0.103 32.578 32.500 0.303 0.000 0.732 281 K HN 0.764 nan 8.250 nan 0.000 0.451 282 E N 1.486 121.660 120.200 -0.042 0.000 2.051 282 E HA -0.099 4.249 4.350 -0.003 0.000 0.192 282 E C 2.011 178.751 176.600 0.233 0.000 0.991 282 E CA 1.337 57.618 56.400 -0.198 0.000 0.799 282 E CB -0.206 29.355 29.700 -0.231 0.000 0.748 282 E HN 0.242 nan 8.360 nan 0.000 0.449 283 L N 0.834 122.178 121.223 0.202 0.000 2.056 283 L HA -0.180 4.158 4.340 -0.003 0.000 0.207 283 L C 1.724 178.737 176.870 0.239 0.000 1.078 283 L CA 1.031 56.008 54.840 0.229 0.000 0.749 283 L CB -0.303 41.873 42.059 0.195 0.000 0.901 283 L HN 0.103 nan 8.230 nan 0.000 0.433 284 D N -0.356 120.223 120.400 0.299 0.000 2.144 284 D HA -0.208 4.430 4.640 -0.003 0.000 0.199 284 D C 1.876 178.377 176.300 0.335 0.000 0.984 284 D CA 1.084 55.294 54.000 0.350 0.000 0.834 284 D CB -0.191 40.913 40.800 0.507 0.000 0.955 284 D HN 0.200 nan 8.370 nan 0.000 0.465 285 F N 0.710 120.815 119.950 0.257 0.000 2.075 285 F HA -0.216 4.309 4.527 -0.004 0.000 0.297 285 F C 2.135 178.021 175.800 0.143 0.000 1.113 285 F CA 1.170 59.325 58.000 0.258 0.000 1.218 285 F CB -0.477 38.775 39.000 0.419 0.000 0.984 285 F HN -0.084 nan 8.300 nan 0.000 0.472 286 F N 0.540 120.563 119.950 0.121 0.000 2.095 286 F HA -0.222 4.303 4.527 -0.003 0.000 0.298 286 F C 2.100 177.744 175.800 -0.260 0.000 1.104 286 F CA 2.105 59.975 58.000 -0.217 0.000 1.232 286 F CB -0.955 37.847 39.000 -0.331 0.000 0.987 286 F HN -0.128 nan 8.300 nan 0.000 0.475 287 V N 0.392 120.143 119.914 -0.272 0.000 2.255 287 V HA -0.306 3.812 4.120 -0.003 0.000 0.247 287 V C 2.404 178.311 176.094 -0.312 0.000 1.051 287 V CA 2.267 64.309 62.300 -0.430 0.000 1.018 287 V CB -0.827 30.591 31.823 -0.675 0.000 0.641 287 V HN 0.335 nan 8.190 nan 0.000 0.445 288 E N 0.413 120.542 120.200 -0.118 0.000 2.051 288 E HA -0.201 4.147 4.350 -0.003 0.000 0.192 288 E C 2.355 178.803 176.600 -0.254 0.000 0.991 288 E CA 1.390 57.757 56.400 -0.054 0.000 0.799 288 E CB -0.209 29.512 29.700 0.034 0.000 0.748 288 E HN 0.329 nan 8.360 nan 0.000 0.449 289 R N 0.070 120.294 120.500 -0.461 0.000 2.092 289 R HA 0.052 4.390 4.340 -0.003 0.000 0.231 289 R C 2.260 178.300 176.300 -0.432 0.000 1.119 289 R CA 1.153 56.968 56.100 -0.475 0.000 0.970 289 R CB -1.158 28.754 30.300 -0.646 0.000 0.864 289 R HN 0.283 nan 8.270 nan 0.000 0.440 290 A N 1.497 123.946 122.820 -0.618 0.000 1.908 290 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 290 A C 2.398 179.786 177.584 -0.325 0.000 1.181 290 A CA 1.181 52.878 52.037 -0.566 0.000 0.627 290 A CB -0.592 17.865 19.000 -0.905 0.000 0.818 290 A HN 0.185 nan 8.150 nan 0.000 0.445 291 L N -0.865 120.199 121.223 -0.266 0.000 2.017 291 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 291 L C 2.494 179.283 176.870 -0.136 0.000 1.073 291 L CA 1.352 56.102 54.840 -0.149 0.000 0.745 291 L CB -0.497 41.522 42.059 -0.066 0.000 0.894 291 L HN 0.215 nan 8.230 nan 0.000 0.432 292 K N 0.462 120.773 120.400 -0.148 0.000 2.147 292 K HA -0.042 4.276 4.320 -0.003 0.000 0.205 292 K C 1.851 178.377 176.600 -0.124 0.000 1.049 292 K CA 1.135 57.349 56.287 -0.122 0.000 0.936 292 K CB -0.297 32.129 32.500 -0.123 0.000 0.722 292 K HN 0.351 nan 8.250 nan 0.000 0.446 293 L N -0.382 120.749 121.223 -0.153 0.000 2.612 293 L HA 0.102 4.440 4.340 -0.003 0.000 0.230 293 L C 1.029 177.817 176.870 -0.137 0.000 1.140 293 L CA 0.423 55.182 54.840 -0.134 0.000 0.896 293 L CB -0.078 41.897 42.059 -0.141 0.000 1.065 293 L HN 0.362 nan 8.230 nan 0.000 0.447 294 G N -0.496 108.211 108.800 -0.155 0.000 2.192 294 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.193 294 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.193 294 G C 0.437 175.179 174.900 -0.264 0.000 0.999 294 G CA -0.219 44.768 45.100 -0.188 0.000 0.659 294 G HN 0.418 nan 8.290 nan 0.000 0.503 295 A N -0.252 122.442 122.820 -0.210 0.000 2.561 295 A HA 0.521 4.839 4.320 -0.003 0.000 0.234 295 A C 1.071 178.542 177.584 -0.188 0.000 1.055 295 A CA 0.990 52.918 52.037 -0.181 0.000 0.756 295 A CB 0.072 19.005 19.000 -0.111 0.000 0.986 295 A HN 0.663 nan 8.150 nan 0.000 0.505 296 Y N 1.849 122.147 120.300 -0.003 0.000 2.224 296 Y HA 0.164 4.712 4.550 -0.003 0.000 0.289 296 Y C 1.691 177.596 175.900 0.008 0.000 1.146 296 Y CA 1.603 59.705 58.100 0.002 0.000 1.182 296 Y CB -0.297 38.166 38.460 0.006 0.000 0.983 296 Y HN 0.900 nan 8.280 nan 0.000 0.524 297 G N -1.989 106.903 108.800 0.153 0.000 2.523 297 G HA2 0.665 4.623 3.960 -0.003 0.000 0.291 297 G HA3 0.665 4.623 3.960 -0.003 0.000 0.291 297 G C -1.997 172.936 174.900 0.054 0.000 1.450 297 G CA -0.249 44.904 45.100 0.088 0.000 0.790 297 G HN 0.283 nan 8.290 nan 0.000 0.496 298 A N -0.229 122.591 122.820 -0.001 0.000 2.604 298 A HA 0.983 5.301 4.320 -0.003 0.000 0.295 298 A C -0.708 176.819 177.584 -0.094 0.000 1.067 298 A CA -0.523 51.502 52.037 -0.021 0.000 0.683 298 A CB 2.223 21.145 19.000 -0.130 0.000 1.281 298 A HN 1.191 nan 8.150 nan 0.000 0.407 299 R N 0.438 120.916 120.500 -0.036 0.000 2.634 299 R HA 0.487 4.825 4.340 -0.003 0.000 0.263 299 R C -1.285 175.059 176.300 0.074 0.000 1.060 299 R CA -0.809 55.284 56.100 -0.013 0.000 0.898 299 R CB 0.975 31.322 30.300 0.077 0.000 1.253 299 R HN 1.258 nan 8.270 nan 0.000 0.461 300 L N 0.169 121.527 121.223 0.226 0.000 2.482 300 L HA 0.491 4.829 4.340 -0.003 0.000 0.273 300 L C -0.046 176.881 176.870 0.095 0.000 1.228 300 L CA 0.453 55.384 54.840 0.151 0.000 0.827 300 L CB 0.737 42.898 42.059 0.169 0.000 1.099 300 L HN 0.540 nan 8.230 nan 0.000 0.494 301 T N 0.976 115.565 114.554 0.058 0.000 2.907 301 T HA 0.718 5.066 4.350 -0.003 0.000 0.292 301 T C 0.117 174.827 174.700 0.017 0.000 1.043 301 T CA 0.405 62.523 62.100 0.031 0.000 1.003 301 T CB 0.784 69.660 68.868 0.013 0.000 1.084 301 T HN 1.644 nan 8.240 nan 0.000 0.483 302 G N 2.106 110.905 108.800 -0.002 0.000 2.553 302 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.242 302 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.242 302 G C 1.090 175.998 174.900 0.014 0.000 1.277 302 G CA 0.187 45.278 45.100 -0.014 0.000 0.910 302 G HN 1.409 nan 8.290 nan 0.000 0.576 303 A N -0.726 122.132 122.820 0.064 0.000 1.930 303 A HA 0.537 4.855 4.320 -0.003 0.000 0.217 303 A C 2.617 180.408 177.584 0.345 0.000 1.175 303 A CA 2.703 54.884 52.037 0.239 0.000 0.627 303 A CB -0.872 18.286 19.000 0.263 0.000 0.815 303 A HN 3.013 nan 8.150 nan 0.000 0.443 304 G N -2.831 106.072 108.800 0.171 0.000 2.500 304 G HA2 0.105 4.063 3.960 -0.003 0.000 0.209 304 G HA3 0.105 4.063 3.960 -0.003 0.000 0.209 304 G C 0.086 175.062 174.900 0.126 0.000 1.283 304 G CA -0.333 44.789 45.100 0.037 0.000 0.960 304 G HN 1.082 nan 8.290 nan 0.000 0.528 305 F N -0.025 119.964 119.950 0.064 0.000 3.048 305 F HA 0.128 4.653 4.527 -0.004 0.000 0.269 305 F C 1.877 177.680 175.800 0.006 0.000 0.960 305 F CA 2.586 60.605 58.000 0.032 0.000 0.909 305 F CB -1.377 37.640 39.000 0.027 0.000 0.837 305 F HN 2.429 nan 8.300 nan 0.000 0.768 306 G N -1.980 106.891 108.800 0.119 0.000 2.337 306 G HA2 0.525 4.482 3.960 -0.003 0.000 0.197 306 G HA3 0.525 4.482 3.960 -0.003 0.000 0.197 306 G C 0.652 175.604 174.900 0.086 0.000 1.238 306 G CA 0.342 45.475 45.100 0.054 0.000 1.119 306 G HN 1.996 nan 8.290 nan 0.000 0.514 307 G N -1.178 107.698 108.800 0.127 0.000 2.547 307 G HA2 0.212 4.170 3.960 -0.003 0.000 0.271 307 G HA3 0.212 4.170 3.960 -0.003 0.000 0.271 307 G C 0.420 175.453 174.900 0.223 0.000 1.209 307 G CA 1.031 46.245 45.100 0.190 0.000 0.959 307 G HN 2.213 nan 8.290 nan 0.000 0.563 308 S N -0.369 115.406 115.700 0.125 0.000 2.648 308 S HA 0.877 5.345 4.470 -0.003 0.000 0.305 308 S C 0.372 174.987 174.600 0.026 0.000 1.094 308 S CA 0.336 58.587 58.200 0.086 0.000 0.983 308 S CB 1.773 64.997 63.200 0.040 0.000 1.101 308 S HN 1.927 nan 8.310 nan 0.000 0.514 309 A N 1.229 124.019 122.820 -0.051 0.000 2.430 309 A HA 0.927 5.245 4.320 -0.003 0.000 0.300 309 A C -0.760 176.779 177.584 -0.074 0.000 1.124 309 A CA -0.920 51.084 52.037 -0.054 0.000 0.766 309 A CB 0.753 19.735 19.000 -0.030 0.000 1.328 309 A HN 0.889 nan 8.150 nan 0.000 0.424 310 I N -2.440 118.185 120.570 0.093 0.000 2.785 310 I HA 0.906 5.074 4.170 -0.003 0.000 0.302 310 I C -0.293 176.029 176.117 0.341 0.000 1.069 310 I CA -1.055 60.347 61.300 0.171 0.000 1.045 310 I CB 2.273 40.339 38.000 0.110 0.000 1.236 310 I HN 0.757 nan 8.210 nan 0.000 0.429 311 A N 5.986 129.023 122.820 0.362 0.000 2.393 311 A HA 0.751 5.069 4.320 -0.003 0.000 0.306 311 A C -0.936 176.786 177.584 0.229 0.000 1.050 311 A CA -0.666 51.532 52.037 0.268 0.000 0.724 311 A CB 1.462 20.598 19.000 0.227 0.000 1.248 311 A HN 0.775 nan 8.150 nan 0.000 0.424 312 L N 3.054 124.410 121.223 0.221 0.000 2.278 312 L HA 0.568 4.906 4.340 -0.003 0.000 0.287 312 L C -0.207 176.854 176.870 0.318 0.000 1.072 312 L CA -0.586 54.431 54.840 0.294 0.000 0.819 312 L CB 0.868 43.112 42.059 0.308 0.000 1.176 312 L HN 0.633 nan 8.230 nan 0.000 0.435 313 V N -0.925 119.164 119.914 0.291 0.000 3.007 313 V HA 0.487 4.605 4.120 -0.003 0.000 0.311 313 V C -0.556 175.679 176.094 0.234 0.000 1.120 313 V CA -1.165 61.247 62.300 0.187 0.000 0.980 313 V CB 2.137 34.020 31.823 0.099 0.000 1.033 313 V HN 0.460 nan 8.190 nan 0.000 0.429 314 D N 2.109 122.609 120.400 0.167 0.000 2.493 314 D HA 0.047 4.685 4.640 -0.003 0.000 0.240 314 D C 0.965 177.338 176.300 0.121 0.000 1.142 314 D CA 0.572 54.670 54.000 0.164 0.000 0.872 314 D CB 1.552 42.407 40.800 0.091 0.000 1.173 314 D HN 0.861 nan 8.370 nan 0.000 0.467 315 K N 2.524 122.998 120.400 0.123 0.000 2.089 315 K HA -0.236 4.082 4.320 -0.003 0.000 0.210 315 K C 1.643 178.291 176.600 0.081 0.000 1.048 315 K CA 1.603 57.954 56.287 0.106 0.000 0.926 315 K CB 0.124 32.682 32.500 0.098 0.000 0.714 315 K HN 0.568 nan 8.250 nan 0.000 0.448 316 E N -0.697 119.542 120.200 0.066 0.000 2.347 316 E HA -0.173 4.175 4.350 -0.003 0.000 0.196 316 E C 0.497 177.121 176.600 0.041 0.000 1.008 316 E CA 1.140 57.570 56.400 0.050 0.000 0.852 316 E CB 0.111 29.835 29.700 0.040 0.000 0.783 316 E HN 0.338 nan 8.360 nan 0.000 0.505 317 D N 0.472 120.896 120.400 0.039 0.000 2.398 317 D HA 0.206 4.843 4.640 -0.003 0.000 0.210 317 D C 1.622 177.940 176.300 0.030 0.000 1.094 317 D CA 0.625 54.638 54.000 0.022 0.000 0.839 317 D CB 0.583 41.382 40.800 -0.003 0.000 0.963 317 D HN 0.258 nan 8.370 nan 0.000 0.506 318 A N 1.340 124.195 122.820 0.058 0.000 1.883 318 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 318 A C 2.025 179.648 177.584 0.065 0.000 1.186 318 A CA 1.391 53.475 52.037 0.079 0.000 0.624 318 A CB -0.335 18.733 19.000 0.113 0.000 0.822 318 A HN 0.171 nan 8.150 nan 0.000 0.444 319 E N -1.046 119.195 120.200 0.067 0.000 2.047 319 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 319 E C 2.158 178.766 176.600 0.013 0.000 0.987 319 E CA 1.549 57.990 56.400 0.069 0.000 0.799 319 E CB -0.408 29.343 29.700 0.085 0.000 0.752 319 E HN 0.592 nan 8.360 nan 0.000 0.449 320 T N 1.740 116.302 114.554 0.013 0.000 2.684 320 T HA -0.150 4.198 4.350 -0.003 0.000 0.267 320 T C 2.021 176.703 174.700 -0.029 0.000 1.036 320 T CA 1.026 63.124 62.100 -0.003 0.000 1.148 320 T CB -0.214 68.655 68.868 0.001 0.000 0.863 320 T HN 0.105 nan 8.240 nan 0.000 0.436 321 I N 0.992 121.544 120.570 -0.031 0.000 2.226 321 I HA -0.097 4.071 4.170 -0.003 0.000 0.245 321 I C 2.909 178.990 176.117 -0.060 0.000 1.100 321 I CA 1.269 62.542 61.300 -0.045 0.000 1.374 321 I CB -0.752 37.224 38.000 -0.040 0.000 1.057 321 I HN 0.316 nan 8.210 nan 0.000 0.413 322 G N 0.408 109.140 108.800 -0.113 0.000 2.418 322 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.217 322 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.217 322 G C 1.517 176.142 174.900 -0.458 0.000 1.158 322 G CA 0.675 45.581 45.100 -0.325 0.000 0.771 322 G HN 0.402 nan 8.290 nan 0.000 0.545 323 E N -0.044 119.957 120.200 -0.332 0.000 2.077 323 E HA -0.090 4.258 4.350 -0.003 0.000 0.193 323 E C 2.304 178.913 176.600 0.015 0.000 0.989 323 E CA 1.034 57.379 56.400 -0.093 0.000 0.800 323 E CB -0.111 29.591 29.700 0.004 0.000 0.746 323 E HN 0.619 nan 8.360 nan 0.000 0.452 324 E N 0.709 120.911 120.200 0.004 0.000 2.051 324 E HA -0.193 4.155 4.350 -0.003 0.000 0.192 324 E C 2.047 178.697 176.600 0.084 0.000 0.991 324 E CA 0.967 57.388 56.400 0.035 0.000 0.799 324 E CB 0.002 29.703 29.700 0.003 0.000 0.748 324 E HN 0.218 nan 8.360 nan 0.000 0.449 325 I N 0.646 121.259 120.570 0.072 0.000 2.252 325 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 325 I C 2.484 178.802 176.117 0.335 0.000 1.102 325 I CA 0.351 61.733 61.300 0.138 0.000 1.385 325 I CB -0.198 37.798 38.000 -0.007 0.000 1.064 325 I HN 0.240 nan 8.210 nan 0.000 0.414 326 L N 1.224 122.671 121.223 0.375 0.000 2.012 326 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 326 L C 2.656 179.754 176.870 0.380 0.000 1.073 326 L CA 1.831 56.970 54.840 0.499 0.000 0.748 326 L CB -0.688 41.614 42.059 0.405 0.000 0.891 326 L HN 0.103 nan 8.230 nan 0.000 0.431 327 R N -0.518 120.134 120.500 0.252 0.000 2.081 327 R HA -0.181 4.157 4.340 -0.003 0.000 0.235 327 R C 2.179 178.601 176.300 0.204 0.000 1.131 327 R CA 1.884 58.098 56.100 0.190 0.000 0.960 327 R CB -0.254 30.122 30.300 0.126 0.000 0.856 327 R HN 0.534 nan 8.270 nan 0.000 0.436 328 E N -0.725 119.624 120.200 0.248 0.000 2.051 328 E HA -0.263 4.085 4.350 -0.003 0.000 0.192 328 E C 1.784 178.538 176.600 0.257 0.000 0.991 328 E CA 1.557 58.120 56.400 0.271 0.000 0.799 328 E CB -0.273 29.661 29.700 0.391 0.000 0.748 328 E HN 0.435 nan 8.360 nan 0.000 0.449 329 Y N 1.296 121.753 120.300 0.261 0.000 2.181 329 Y HA -0.181 4.367 4.550 -0.003 0.000 0.288 329 Y C 1.981 177.948 175.900 0.113 0.000 1.146 329 Y CA 1.306 59.505 58.100 0.164 0.000 1.164 329 Y CB -0.020 38.732 38.460 0.488 0.000 0.982 329 Y HN -0.049 nan 8.280 nan 0.000 0.515 330 L N 0.044 121.473 121.223 0.343 0.000 2.291 330 L HA -0.164 4.174 4.340 -0.003 0.000 0.214 330 L C 2.074 178.939 176.870 -0.007 0.000 1.120 330 L CA 1.111 56.066 54.840 0.191 0.000 0.799 330 L CB -0.375 41.803 42.059 0.199 0.000 0.925 330 L HN 0.182 nan 8.230 nan 0.000 0.446 331 K N -0.214 120.159 120.400 -0.045 0.000 2.288 331 K HA -0.051 4.267 4.320 -0.003 0.000 0.201 331 K C 2.009 178.448 176.600 -0.268 0.000 1.048 331 K CA 0.761 56.977 56.287 -0.117 0.000 0.956 331 K CB 0.116 32.574 32.500 -0.071 0.000 0.746 331 K HN 0.306 nan 8.250 nan 0.000 0.461 332 R N -0.697 119.528 120.500 -0.460 0.000 2.225 332 R HA 0.161 4.499 4.340 -0.003 0.000 0.194 332 R C -0.143 175.513 176.300 -1.073 0.000 0.957 332 R CA 0.313 55.903 56.100 -0.850 0.000 1.042 332 R CB 0.503 30.068 30.300 -1.225 0.000 1.004 332 R HN -0.030 nan 8.270 nan 0.000 0.509 333 F N 0.308 119.941 119.950 -0.530 0.000 2.576 333 F HA 0.337 4.863 4.527 -0.003 0.000 0.313 333 F C -1.653 173.816 175.800 -0.553 0.000 1.078 333 F CA -2.661 54.979 58.000 -0.599 0.000 0.921 333 F CB 1.681 40.222 39.000 -0.765 0.000 1.232 333 F HN -0.230 nan 8.300 nan 0.000 0.459 334 P HA -0.002 nan 4.420 nan 0.000 0.245 334 P C -0.483 176.588 177.300 -0.381 0.000 1.206 334 P CA 0.411 63.169 63.100 -0.570 0.000 0.781 334 P CB 0.087 31.334 31.700 -0.755 0.000 0.994 335 W N 1.183 122.555 121.300 0.119 0.000 2.161 335 W HA 0.269 4.927 4.660 -0.003 0.000 0.344 335 W C 1.014 177.575 176.519 0.069 0.000 1.262 335 W CA -1.060 56.333 57.345 0.080 0.000 1.270 335 W CB 0.284 29.776 29.460 0.054 0.000 1.126 335 W HN -0.385 nan 8.180 nan 0.000 0.598 336 K N 2.285 122.836 120.400 0.252 0.000 2.278 336 K HA 0.304 4.622 4.320 -0.003 0.000 0.237 336 K C 0.141 176.724 176.600 -0.027 0.000 1.229 336 K CA -0.215 56.136 56.287 0.106 0.000 1.155 336 K CB -0.633 31.925 32.500 0.096 0.000 1.590 336 K HN 0.492 nan 8.250 nan 0.000 0.290 337 A N 2.382 125.171 122.820 -0.052 0.000 2.425 337 A HA 0.409 4.727 4.320 -0.003 0.000 0.242 337 A C 0.128 177.478 177.584 -0.390 0.000 1.077 337 A CA -0.030 51.778 52.037 -0.383 0.000 0.781 337 A CB 0.501 19.186 19.000 -0.525 0.000 1.020 337 A HN 0.601 nan 8.150 nan 0.000 0.494 338 R N -0.322 119.836 120.500 -0.571 0.000 2.740 338 R HA 0.519 4.857 4.340 -0.003 0.000 0.273 338 R C -1.394 174.452 176.300 -0.757 0.000 0.998 338 R CA -0.756 55.011 56.100 -0.556 0.000 0.900 338 R CB 2.069 32.127 30.300 -0.405 0.000 1.223 338 R HN 1.045 nan 8.270 nan 0.000 0.466 339 H N -0.640 117.961 119.070 -0.782 0.000 2.679 339 H HA 0.719 5.273 4.556 -0.004 0.000 0.367 339 H C -1.234 173.605 175.328 -0.816 0.000 1.162 339 H CA -0.820 54.891 56.048 -0.562 0.000 1.181 339 H CB 1.338 31.028 29.762 -0.121 0.000 1.693 339 H HN 0.318 nan 8.280 nan 0.000 0.538 340 F N 0.763 120.737 119.950 0.041 0.000 2.588 340 F HA 0.451 4.976 4.527 -0.003 0.000 0.310 340 F C -0.774 175.074 175.800 0.081 0.000 1.082 340 F CA -0.988 57.011 58.000 -0.001 0.000 0.929 340 F CB 1.848 40.809 39.000 -0.064 0.000 1.254 340 F HN 0.410 nan 8.300 nan 0.000 0.455 341 I N 3.721 124.437 120.570 0.244 0.000 2.339 341 I HA 0.563 4.731 4.170 -0.003 0.000 0.290 341 I C -0.602 175.592 176.117 0.127 0.000 0.994 341 I CA -0.865 60.544 61.300 0.181 0.000 1.191 341 I CB 1.399 39.494 38.000 0.158 0.000 1.343 341 I HN 0.453 nan 8.210 nan 0.000 0.458 342 V N 3.197 123.162 119.914 0.084 0.000 3.001 342 V HA 0.772 4.889 4.120 -0.003 0.000 0.314 342 V C -0.739 175.350 176.094 -0.008 0.000 1.099 342 V CA -0.574 61.733 62.300 0.013 0.000 0.989 342 V CB 1.964 33.755 31.823 -0.053 0.000 1.040 342 V HN 0.840 nan 8.190 nan 0.000 0.434 343 E N 1.799 121.978 120.200 -0.035 0.000 2.336 343 E HA 0.698 5.046 4.350 -0.003 0.000 0.267 343 E C -3.132 173.410 176.600 -0.098 0.000 0.906 343 E CA -2.606 53.764 56.400 -0.051 0.000 0.781 343 E CB 2.230 31.941 29.700 0.019 0.000 1.261 343 E HN 0.483 nan 8.360 nan 0.000 0.436 344 P HA 0.118 nan 4.420 nan 0.000 0.271 344 P C -0.968 176.313 177.300 -0.032 0.000 1.220 344 P CA -0.016 63.016 63.100 -0.113 0.000 0.768 344 P CB 1.004 32.631 31.700 -0.121 0.000 0.848 345 S N 1.380 117.068 115.700 -0.021 0.000 2.704 345 S HA 0.402 4.870 4.470 -0.003 0.000 0.296 345 S C -0.668 173.951 174.600 0.031 0.000 1.138 345 S CA -0.723 57.486 58.200 0.016 0.000 0.875 345 S CB 0.955 64.168 63.200 0.021 0.000 1.151 345 S HN 0.343 nan 8.310 nan 0.000 0.500 346 D N 1.183 121.612 120.400 0.048 0.000 2.362 346 D HA 0.427 5.065 4.640 -0.003 0.000 0.242 346 D C 0.774 177.103 176.300 0.048 0.000 1.132 346 D CA 0.275 54.293 54.000 0.030 0.000 0.907 346 D CB 0.482 41.292 40.800 0.016 0.000 1.195 346 D HN 0.565 nan 8.370 nan 0.000 0.429 347 G N -0.235 108.574 108.800 0.015 0.000 2.570 347 G HA2 0.227 4.185 3.960 -0.003 0.000 0.276 347 G HA3 0.227 4.185 3.960 -0.003 0.000 0.276 347 G C -0.108 174.787 174.900 -0.009 0.000 1.346 347 G CA -0.511 44.584 45.100 -0.007 0.000 1.034 347 G HN 0.392 nan 8.290 nan 0.000 0.512 348 V N -0.056 119.836 119.914 -0.036 0.000 2.788 348 V HA 0.506 4.624 4.120 -0.003 0.000 0.307 348 V C 0.829 176.892 176.094 -0.052 0.000 1.069 348 V CA 1.417 63.701 62.300 -0.026 0.000 1.173 348 V CB 0.541 32.336 31.823 -0.046 0.000 0.925 348 V HN 1.336 nan 8.190 nan 0.000 0.492 349 G N 5.152 113.926 108.800 -0.043 0.000 2.576 349 G HA2 0.529 4.486 3.960 -0.003 0.000 0.290 349 G HA3 0.529 4.486 3.960 -0.003 0.000 0.290 349 G C -0.965 173.898 174.900 -0.061 0.000 1.442 349 G CA -0.452 44.612 45.100 -0.059 0.000 0.792 349 G HN 1.126 nan 8.290 nan 0.000 0.491 350 I N 0.000 120.534 120.570 -0.061 0.000 2.984 350 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 350 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 350 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 350 I HN 0.000 nan 8.210 nan 0.000 0.494