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 1amp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPPITQQATV TAWLPQVDAS QITGTISSLE SFTNRFYTTT SGAQASDWIA DATA SEQUENCE SEWQALSASL PNASVKQVSH SGYNQKSVVM TITGSEAPDE WIVIGGHLDS DATA SEQUENCE TIGSHTNEQS VAPGADDDAS GIAAVTEVIR VLSENNFQPK RSIAFMAYAA DATA SEQUENCE EEVGLRGSQD LANQYKSEGK NVVSALQLDM TNYKGSAQDV VFITDYTDSN DATA SEQUENCE FTQYLTQLMD EYLPSLTYGF DTcGYAcSDH ASWHNAGYPA AMPFESKFND DATA SEQUENCE YNPRIHTTQD TLANSDPTGS HAKKFTQLGL AYAIEMGSAT G 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 0.000 176.194 176.300 -0.177 0.000 1.140 1 M CA 0.000 55.139 55.300 -0.269 0.000 0.988 1 M CB 0.000 32.396 32.600 -0.340 0.000 1.302 2 P HA 0.397 nan 4.420 nan 0.000 0.269 2 P C -2.436 174.926 177.300 0.103 0.000 1.215 2 P CA -0.444 62.638 63.100 -0.031 0.000 0.780 2 P CB -0.535 31.150 31.700 -0.026 0.000 0.898 3 P HA 0.098 nan 4.420 nan 0.000 0.269 3 P C -0.342 177.039 177.300 0.135 0.000 1.215 3 P CA 0.129 63.291 63.100 0.105 0.000 0.780 3 P CB 0.622 32.355 31.700 0.055 0.000 0.898 4 I N 2.328 122.967 120.570 0.114 0.000 2.363 4 I HA 0.044 4.215 4.170 0.002 0.000 0.292 4 I C 1.487 177.649 176.117 0.075 0.000 1.075 4 I CA 0.284 61.650 61.300 0.110 0.000 1.333 4 I CB 0.384 38.389 38.000 0.008 0.000 1.415 4 I HN 0.484 nan 8.210 nan 0.000 0.502 5 T N 0.786 115.395 114.554 0.091 0.000 3.016 5 T HA 0.099 4.450 4.350 0.002 0.000 0.271 5 T C 0.889 175.623 174.700 0.056 0.000 0.968 5 T CA -0.277 61.857 62.100 0.057 0.000 0.891 5 T CB 0.329 69.220 68.868 0.039 0.000 1.149 5 T HN 0.411 nan 8.240 nan 0.000 0.524 6 Q N 1.242 121.092 119.800 0.083 0.000 2.242 6 Q HA 0.322 4.663 4.340 0.002 0.000 0.246 6 Q C 1.049 177.065 176.000 0.026 0.000 0.883 6 Q CA 0.001 55.817 55.803 0.023 0.000 0.984 6 Q CB 0.562 29.288 28.738 -0.021 0.000 1.096 6 Q HN 0.551 nan 8.270 nan 0.000 0.452 7 Q N 0.992 120.865 119.800 0.122 0.000 2.112 7 Q HA -0.171 4.170 4.340 0.002 0.000 0.206 7 Q C 2.052 178.070 176.000 0.029 0.000 0.987 7 Q CA 2.129 58.044 55.803 0.186 0.000 0.858 7 Q CB -0.356 28.469 28.738 0.144 0.000 0.905 7 Q HN 0.515 nan 8.270 nan 0.000 0.420 8 A N -0.075 122.724 122.820 -0.035 0.000 1.883 8 A HA -0.240 4.081 4.320 0.002 0.000 0.217 8 A C 2.263 179.726 177.584 -0.202 0.000 1.186 8 A CA 2.117 54.104 52.037 -0.083 0.000 0.624 8 A CB -1.054 17.904 19.000 -0.071 0.000 0.822 8 A HN 0.417 nan 8.150 nan 0.000 0.444 9 T N -0.534 113.824 114.554 -0.327 0.000 2.770 9 T HA -0.078 4.273 4.350 0.002 0.000 0.263 9 T C 1.907 176.169 174.700 -0.730 0.000 1.039 9 T CA 1.486 63.166 62.100 -0.699 0.000 1.142 9 T CB -0.473 67.962 68.868 -0.721 0.000 0.868 9 T HN 0.142 nan 8.240 nan 0.000 0.435 10 V N 2.466 122.085 119.914 -0.491 0.000 2.343 10 V HA -0.180 3.940 4.120 0.002 0.000 0.247 10 V C 3.020 178.916 176.094 -0.330 0.000 1.051 10 V CA 2.199 64.200 62.300 -0.499 0.000 1.036 10 V CB -1.341 29.966 31.823 -0.861 0.000 0.654 10 V HN 0.739 nan 8.190 nan 0.000 0.451 11 T N -1.687 112.756 114.554 -0.186 0.000 3.055 11 T HA 0.054 4.405 4.350 0.002 0.000 0.265 11 T C 1.792 176.474 174.700 -0.030 0.000 1.111 11 T CA 1.112 63.178 62.100 -0.057 0.000 1.118 11 T CB -0.146 68.743 68.868 0.035 0.000 0.909 11 T HN 0.431 nan 8.240 nan 0.000 0.501 12 A N 0.533 123.311 122.820 -0.070 0.000 1.929 12 A HA 0.149 4.470 4.320 0.002 0.000 0.216 12 A C 1.951 179.684 177.584 0.250 0.000 1.176 12 A CA 0.741 52.806 52.037 0.048 0.000 0.628 12 A CB -0.777 18.215 19.000 -0.013 0.000 0.816 12 A HN 0.670 nan 8.150 nan 0.000 0.444 13 W N -1.529 119.723 121.300 -0.080 0.000 2.872 13 W HA 0.282 4.942 4.660 0.000 0.000 0.266 13 W C 1.559 178.024 176.519 -0.091 0.000 1.276 13 W CA -0.544 56.748 57.345 -0.089 0.000 1.471 13 W CB -0.985 28.401 29.460 -0.124 0.000 1.071 13 W HN 0.238 nan 8.180 nan 0.000 0.619 14 L N 1.477 122.757 121.223 0.095 0.000 2.043 14 L HA -0.160 4.181 4.340 0.002 0.000 0.212 14 L C -0.471 176.421 176.870 0.036 0.000 1.075 14 L CA 2.280 57.135 54.840 0.025 0.000 0.752 14 L CB -1.966 40.074 42.059 -0.032 0.000 0.891 14 L HN -0.195 nan 8.230 nan 0.000 0.432 15 P HA -0.179 nan 4.420 nan 0.000 0.221 15 P C 1.294 178.611 177.300 0.028 0.000 1.145 15 P CA 1.178 64.300 63.100 0.037 0.000 0.795 15 P CB -0.051 31.674 31.700 0.042 0.000 0.775 16 Q N -1.061 118.757 119.800 0.029 0.000 2.378 16 Q HA 0.022 4.363 4.340 0.002 0.000 0.205 16 Q C 0.327 176.322 176.000 -0.010 0.000 0.954 16 Q CA 0.187 55.989 55.803 -0.002 0.000 0.901 16 Q CB -0.141 28.577 28.738 -0.033 0.000 0.981 16 Q HN 0.105 nan 8.270 nan 0.000 0.483 17 V N 2.728 122.643 119.914 0.003 0.000 2.557 17 V HA -0.067 4.054 4.120 0.002 0.000 0.301 17 V C -0.042 176.058 176.094 0.011 0.000 1.026 17 V CA 0.477 62.779 62.300 0.005 0.000 1.137 17 V CB 0.536 32.368 31.823 0.015 0.000 0.917 17 V HN 0.143 nan 8.190 nan 0.000 0.484 18 D N 3.824 124.231 120.400 0.012 0.000 2.481 18 D HA 0.534 5.175 4.640 0.002 0.000 0.246 18 D C 0.601 176.918 176.300 0.028 0.000 1.109 18 D CA -0.115 53.894 54.000 0.016 0.000 0.845 18 D CB 2.051 42.856 40.800 0.008 0.000 1.160 18 D HN 0.474 nan 8.370 nan 0.000 0.534 19 A N 2.713 125.552 122.820 0.032 0.000 2.019 19 A HA -0.118 4.203 4.320 0.002 0.000 0.219 19 A C 1.876 179.485 177.584 0.042 0.000 1.164 19 A CA 1.828 53.890 52.037 0.042 0.000 0.644 19 A CB -0.330 18.695 19.000 0.042 0.000 0.805 19 A HN 0.577 nan 8.150 nan 0.000 0.449 20 S N -1.187 114.535 115.700 0.035 0.000 2.470 20 S HA -0.081 4.390 4.470 0.002 0.000 0.225 20 S C 1.765 176.392 174.600 0.045 0.000 1.006 20 S CA 0.682 58.905 58.200 0.037 0.000 0.934 20 S CB -0.206 63.012 63.200 0.029 0.000 0.778 20 S HN 0.548 nan 8.310 nan 0.000 0.517 21 Q N 1.348 121.174 119.800 0.043 0.000 2.079 21 Q HA 0.076 4.417 4.340 0.002 0.000 0.200 21 Q C 2.238 178.282 176.000 0.073 0.000 0.974 21 Q CA 1.277 57.111 55.803 0.052 0.000 0.840 21 Q CB -0.462 28.297 28.738 0.036 0.000 0.898 21 Q HN 0.616 nan 8.270 nan 0.000 0.430 22 I N 0.889 121.500 120.570 0.069 0.000 2.142 22 I HA -0.257 3.914 4.170 0.002 0.000 0.240 22 I C 2.445 178.611 176.117 0.082 0.000 1.078 22 I CA 1.773 63.122 61.300 0.082 0.000 1.343 22 I CB -0.558 37.486 38.000 0.074 0.000 1.046 22 I HN 0.267 nan 8.210 nan 0.000 0.405 23 T N -1.604 112.991 114.554 0.068 0.000 2.995 23 T HA -0.007 4.343 4.350 0.002 0.000 0.269 23 T C 1.909 176.647 174.700 0.063 0.000 1.091 23 T CA 0.849 62.985 62.100 0.060 0.000 1.128 23 T CB -0.774 68.123 68.868 0.049 0.000 0.891 23 T HN 0.431 nan 8.240 nan 0.000 0.492 24 G N 1.489 110.333 108.800 0.074 0.000 2.404 24 G HA2 -0.135 3.826 3.960 0.002 0.000 0.215 24 G HA3 -0.135 3.826 3.960 0.002 0.000 0.215 24 G C 1.669 176.643 174.900 0.124 0.000 1.174 24 G CA 1.218 46.370 45.100 0.086 0.000 0.780 24 G HN 0.514 nan 8.290 nan 0.000 0.537 25 T N 1.408 116.059 114.554 0.163 0.000 2.777 25 T HA -0.019 4.332 4.350 0.002 0.000 0.266 25 T C 2.395 177.178 174.700 0.138 0.000 1.040 25 T CA 0.899 63.143 62.100 0.241 0.000 1.141 25 T CB -0.137 68.892 68.868 0.268 0.000 0.868 25 T HN 0.226 nan 8.240 nan 0.000 0.444 26 I N 1.980 122.607 120.570 0.095 0.000 2.179 26 I HA -0.204 3.967 4.170 0.002 0.000 0.242 26 I C 2.840 178.967 176.117 0.016 0.000 1.088 26 I CA 1.535 62.867 61.300 0.054 0.000 1.357 26 I CB -0.534 37.498 38.000 0.052 0.000 1.051 26 I HN 0.331 nan 8.210 nan 0.000 0.409 27 S N -0.216 115.493 115.700 0.014 0.000 2.399 27 S HA -0.128 4.343 4.470 0.002 0.000 0.231 27 S C 2.048 176.606 174.600 -0.070 0.000 1.022 27 S CA 1.358 59.548 58.200 -0.017 0.000 0.983 27 S CB -0.446 62.751 63.200 -0.005 0.000 0.803 27 S HN 0.316 nan 8.310 nan 0.000 0.480 28 S N 2.112 117.759 115.700 -0.087 0.000 2.368 28 S HA 0.164 4.635 4.470 0.002 0.000 0.224 28 S C 1.798 176.168 174.600 -0.383 0.000 1.029 28 S CA 1.140 59.187 58.200 -0.254 0.000 0.988 28 S CB -0.528 62.517 63.200 -0.259 0.000 0.838 28 S HN 0.439 nan 8.310 nan 0.000 0.462 29 L N 1.485 122.560 121.223 -0.246 0.000 2.093 29 L HA -0.125 4.216 4.340 0.002 0.000 0.208 29 L C 2.609 179.508 176.870 0.049 0.000 1.085 29 L CA 1.411 56.209 54.840 -0.070 0.000 0.755 29 L CB -0.613 41.437 42.059 -0.015 0.000 0.904 29 L HN 0.506 nan 8.230 nan 0.000 0.435 30 E N -0.196 119.996 120.200 -0.014 0.000 2.482 30 E HA -0.138 4.213 4.350 0.002 0.000 0.196 30 E C 1.918 178.501 176.600 -0.029 0.000 1.047 30 E CA 0.960 57.362 56.400 0.004 0.000 0.869 30 E CB -0.069 29.630 29.700 -0.002 0.000 0.836 30 E HN 0.438 nan 8.360 nan 0.000 0.520 31 S N 0.070 115.698 115.700 -0.119 0.000 2.489 31 S HA 0.004 4.475 4.470 0.002 0.000 0.228 31 S C 0.424 174.889 174.600 -0.224 0.000 0.995 31 S CA -0.448 57.640 58.200 -0.187 0.000 0.934 31 S CB -0.583 62.455 63.200 -0.270 0.000 0.771 31 S HN 0.173 nan 8.310 nan 0.000 0.522 32 F N 2.985 122.850 119.950 -0.142 0.000 2.563 32 F HA 0.213 4.741 4.527 0.001 0.000 0.363 32 F C 2.094 177.859 175.800 -0.058 0.000 1.123 32 F CA 0.231 58.169 58.000 -0.102 0.000 1.307 32 F CB 0.223 39.159 39.000 -0.107 0.000 1.115 32 F HN 0.004 nan 8.300 nan 0.000 0.592 33 T N 1.345 115.979 114.554 0.133 0.000 2.684 33 T HA -0.172 4.178 4.350 0.002 0.000 0.267 33 T C 0.217 174.963 174.700 0.077 0.000 1.036 33 T CA 1.921 64.063 62.100 0.071 0.000 1.148 33 T CB -0.537 68.364 68.868 0.056 0.000 0.863 33 T HN 0.755 nan 8.240 nan 0.000 0.436 34 N N -0.729 118.037 118.700 0.109 0.000 3.020 34 N HA 0.384 5.125 4.740 0.002 0.000 0.248 34 N C -1.111 174.461 175.510 0.103 0.000 1.480 34 N CA -1.069 52.038 53.050 0.096 0.000 0.874 34 N CB 1.087 39.617 38.487 0.071 0.000 1.433 34 N HN -0.117 nan 8.380 nan 0.000 0.530 35 R N -0.509 120.047 120.500 0.094 0.000 2.727 35 R HA 0.285 4.626 4.340 0.002 0.000 0.410 35 R C -0.850 175.528 176.300 0.130 0.000 1.101 35 R CA -0.522 55.596 56.100 0.031 0.000 1.045 35 R CB -0.110 30.165 30.300 -0.042 0.000 1.380 35 R HN 0.395 nan 8.270 nan 0.000 0.587 36 F N 1.562 121.521 119.950 0.015 0.000 2.506 36 F HA -0.079 4.449 4.527 0.001 0.000 0.351 36 F C 1.464 177.317 175.800 0.089 0.000 1.136 36 F CA -0.769 57.269 58.000 0.063 0.000 1.298 36 F CB 0.525 39.558 39.000 0.055 0.000 1.145 36 F HN 0.211 nan 8.300 nan 0.000 0.593 37 Y N 0.961 120.897 120.300 -0.606 0.000 2.403 37 Y HA -0.056 4.495 4.550 0.001 0.000 0.291 37 Y C 1.608 177.347 175.900 -0.268 0.000 1.143 37 Y CA 1.365 59.182 58.100 -0.472 0.000 1.257 37 Y CB -2.059 35.922 38.460 -0.798 0.000 0.984 37 Y HN 0.488 nan 8.280 nan 0.000 0.550 38 T N -2.385 111.740 114.554 -0.716 0.000 3.054 38 T HA 0.220 4.571 4.350 0.002 0.000 0.255 38 T C 0.638 175.278 174.700 -0.100 0.000 1.035 38 T CA 0.141 61.963 62.100 -0.463 0.000 0.941 38 T CB -0.777 67.726 68.868 -0.608 0.000 1.026 38 T HN 0.477 nan 8.240 nan 0.000 0.533 39 T N -0.396 114.172 114.554 0.023 0.000 2.927 39 T HA 0.406 4.757 4.350 0.002 0.000 0.281 39 T C 1.651 176.375 174.700 0.040 0.000 0.998 39 T CA 0.093 62.233 62.100 0.067 0.000 1.019 39 T CB 1.507 70.454 68.868 0.131 0.000 1.061 39 T HN 0.169 nan 8.240 nan 0.000 0.518 40 T N -1.064 113.517 114.554 0.045 0.000 2.867 40 T HA -0.117 4.234 4.350 0.002 0.000 0.268 40 T C 2.119 176.853 174.700 0.057 0.000 1.057 40 T CA 1.280 63.407 62.100 0.045 0.000 1.136 40 T CB -1.011 67.886 68.868 0.048 0.000 0.874 40 T HN 0.737 nan 8.240 nan 0.000 0.466 41 S N 1.317 117.064 115.700 0.078 0.000 2.428 41 S HA 0.163 4.634 4.470 0.002 0.000 0.230 41 S C 2.371 176.941 174.600 -0.050 0.000 1.014 41 S CA 0.584 58.844 58.200 0.100 0.000 0.957 41 S CB -1.169 62.140 63.200 0.182 0.000 0.784 41 S HN 0.647 nan 8.310 nan 0.000 0.499 42 G N 1.779 110.571 108.800 -0.013 0.000 2.418 42 G HA2 0.027 3.988 3.960 0.002 0.000 0.217 42 G HA3 0.027 3.988 3.960 0.002 0.000 0.217 42 G C 1.620 176.479 174.900 -0.069 0.000 1.158 42 G CA 0.779 45.854 45.100 -0.042 0.000 0.771 42 G HN 0.731 nan 8.290 nan 0.000 0.545 43 A N 0.183 122.988 122.820 -0.025 0.000 1.929 43 A HA 0.012 4.333 4.320 0.002 0.000 0.216 43 A C 2.317 179.882 177.584 -0.033 0.000 1.176 43 A CA 1.768 53.801 52.037 -0.008 0.000 0.628 43 A CB -0.361 18.651 19.000 0.018 0.000 0.816 43 A HN 0.433 nan 8.150 nan 0.000 0.444 44 Q N -0.460 119.319 119.800 -0.035 0.000 2.084 44 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 44 Q C 2.422 178.338 176.000 -0.139 0.000 0.978 44 Q CA 1.450 57.262 55.803 0.016 0.000 0.844 44 Q CB -0.435 28.416 28.738 0.188 0.000 0.898 44 Q HN 0.680 nan 8.270 nan 0.000 0.426 45 A N 0.457 122.930 122.820 -0.578 0.000 1.917 45 A HA -0.278 4.043 4.320 0.002 0.000 0.219 45 A C 2.181 179.627 177.584 -0.230 0.000 1.182 45 A CA 1.971 53.520 52.037 -0.814 0.000 0.633 45 A CB -0.942 17.556 19.000 -0.836 0.000 0.819 45 A HN 0.358 nan 8.150 nan 0.000 0.448 46 S N -0.393 115.220 115.700 -0.145 0.000 2.356 46 S HA -0.200 4.271 4.470 0.002 0.000 0.223 46 S C 1.703 176.273 174.600 -0.050 0.000 1.032 46 S CA 1.758 59.910 58.200 -0.080 0.000 1.005 46 S CB -0.551 62.629 63.200 -0.033 0.000 0.867 46 S HN 0.565 nan 8.310 nan 0.000 0.449 47 D N -0.077 120.324 120.400 0.001 0.000 2.144 47 D HA -0.102 4.539 4.640 0.002 0.000 0.199 47 D C 1.343 177.683 176.300 0.067 0.000 0.984 47 D CA 0.999 55.017 54.000 0.031 0.000 0.834 47 D CB -0.510 40.330 40.800 0.068 0.000 0.955 47 D HN 0.664 nan 8.370 nan 0.000 0.465 48 W N 1.377 122.660 121.300 -0.028 0.000 2.355 48 W HA -0.117 4.544 4.660 0.001 0.000 0.309 48 W C 2.128 178.610 176.519 -0.062 0.000 1.206 48 W CA 1.208 58.575 57.345 0.036 0.000 1.284 48 W CB -0.407 29.181 29.460 0.214 0.000 1.145 48 W HN -0.124 nan 8.180 nan 0.000 0.502 49 I N 0.596 121.168 120.570 0.002 0.000 2.226 49 I HA -0.303 3.868 4.170 0.002 0.000 0.245 49 I C 2.607 178.385 176.117 -0.564 0.000 1.100 49 I CA 1.438 62.505 61.300 -0.389 0.000 1.374 49 I CB -1.013 36.726 38.000 -0.436 0.000 1.057 49 I HN 0.100 nan 8.210 nan 0.000 0.413 50 A N -0.352 122.268 122.820 -0.334 0.000 1.902 50 A HA -0.252 4.069 4.320 0.002 0.000 0.217 50 A C 2.486 179.997 177.584 -0.121 0.000 1.181 50 A CA 2.262 54.187 52.037 -0.186 0.000 0.623 50 A CB -0.801 18.144 19.000 -0.092 0.000 0.818 50 A HN 0.398 nan 8.150 nan 0.000 0.443 51 S N -0.931 114.667 115.700 -0.170 0.000 2.368 51 S HA -0.182 4.289 4.470 0.002 0.000 0.224 51 S C 2.039 176.525 174.600 -0.189 0.000 1.029 51 S CA 1.784 59.888 58.200 -0.159 0.000 0.988 51 S CB -0.282 62.809 63.200 -0.182 0.000 0.838 51 S HN 0.588 nan 8.310 nan 0.000 0.462 52 E N 0.258 120.256 120.200 -0.336 0.000 2.051 52 E HA -0.088 4.263 4.350 0.002 0.000 0.192 52 E C 1.629 178.247 176.600 0.029 0.000 0.991 52 E CA 1.558 57.790 56.400 -0.280 0.000 0.799 52 E CB -0.355 29.018 29.700 -0.544 0.000 0.748 52 E HN 0.649 nan 8.360 nan 0.000 0.449 53 W N 0.638 121.824 121.300 -0.190 0.000 2.402 53 W HA -0.027 4.633 4.660 0.002 0.000 0.286 53 W C 2.335 178.788 176.519 -0.111 0.000 1.221 53 W CA 0.878 58.138 57.345 -0.140 0.000 1.257 53 W CB -1.175 28.225 29.460 -0.100 0.000 1.120 53 W HN 0.265 nan 8.180 nan 0.000 0.551 54 Q N 0.761 120.635 119.800 0.123 0.000 2.119 54 Q HA -0.083 4.258 4.340 0.002 0.000 0.201 54 Q C 2.223 178.229 176.000 0.010 0.000 0.972 54 Q CA 2.450 58.285 55.803 0.054 0.000 0.847 54 Q CB -0.717 28.039 28.738 0.030 0.000 0.903 54 Q HN 0.088 nan 8.270 nan 0.000 0.433 55 A N -0.229 122.584 122.820 -0.013 0.000 1.933 55 A HA -0.116 4.205 4.320 0.002 0.000 0.218 55 A C 1.849 179.411 177.584 -0.037 0.000 1.175 55 A CA 1.385 53.404 52.037 -0.030 0.000 0.628 55 A CB -0.549 18.422 19.000 -0.049 0.000 0.814 55 A HN 0.417 nan 8.150 nan 0.000 0.444 56 L N 0.489 121.687 121.223 -0.043 0.000 2.156 56 L HA -0.084 4.257 4.340 0.002 0.000 0.208 56 L C 2.869 179.685 176.870 -0.089 0.000 1.095 56 L CA 2.175 56.966 54.840 -0.083 0.000 0.770 56 L CB -0.718 41.264 42.059 -0.127 0.000 0.914 56 L HN 0.581 nan 8.230 nan 0.000 0.439 57 S N -0.942 114.721 115.700 -0.062 0.000 2.453 57 S HA -0.020 4.451 4.470 0.002 0.000 0.231 57 S C 2.003 176.587 174.600 -0.027 0.000 1.005 57 S CA 0.544 58.715 58.200 -0.047 0.000 0.949 57 S CB -0.445 62.751 63.200 -0.006 0.000 0.774 57 S HN 0.259 nan 8.310 nan 0.000 0.510 58 A N 1.130 123.935 122.820 -0.024 0.000 2.248 58 A HA 0.146 4.467 4.320 0.002 0.000 0.210 58 A C 2.106 179.675 177.584 -0.025 0.000 1.174 58 A CA 1.189 53.215 52.037 -0.018 0.000 0.750 58 A CB -0.667 18.323 19.000 -0.017 0.000 0.780 58 A HN 0.563 nan 8.150 nan 0.000 0.478 59 S N -0.667 115.011 115.700 -0.036 0.000 2.338 59 S HA 0.185 4.656 4.470 0.002 0.000 0.197 59 S C 0.427 175.010 174.600 -0.028 0.000 0.990 59 S CA -0.457 57.722 58.200 -0.036 0.000 0.920 59 S CB -0.532 62.637 63.200 -0.052 0.000 0.903 59 S HN 0.350 nan 8.310 nan 0.000 0.542 60 L N 4.317 125.522 121.223 -0.031 0.000 2.931 60 L HA -0.046 4.295 4.340 0.002 0.000 0.321 60 L C -2.172 174.694 176.870 -0.007 0.000 1.210 60 L CA -0.393 54.438 54.840 -0.015 0.000 0.856 60 L CB -0.636 41.412 42.059 -0.017 0.000 1.164 60 L HN 0.185 nan 8.230 nan 0.000 0.527 61 P HA 0.058 nan 4.420 nan 0.000 0.276 61 P C -0.442 176.851 177.300 -0.011 0.000 1.235 61 P CA -0.291 62.799 63.100 -0.017 0.000 0.772 61 P CB 0.545 32.224 31.700 -0.035 0.000 0.871 62 N N -0.184 118.514 118.700 -0.003 0.000 2.714 62 N HA -0.186 4.555 4.740 0.002 0.000 0.252 62 N C -0.177 175.352 175.510 0.033 0.000 1.014 62 N CA 1.202 54.257 53.050 0.008 0.000 0.735 62 N CB -1.686 36.795 38.487 -0.011 0.000 0.924 62 N HN 0.660 nan 8.380 nan 0.000 0.540 63 A N 0.157 123.001 122.820 0.041 0.000 2.324 63 A HA 0.780 5.100 4.320 0.002 0.000 0.330 63 A C 0.398 178.027 177.584 0.075 0.000 1.165 63 A CA -0.015 52.062 52.037 0.068 0.000 0.813 63 A CB 1.374 20.400 19.000 0.044 0.000 1.197 63 A HN 0.530 nan 8.150 nan 0.000 0.484 64 S N 0.500 116.266 115.700 0.110 0.000 2.540 64 S HA 0.705 5.176 4.470 0.002 0.000 0.275 64 S C -1.147 173.539 174.600 0.144 0.000 1.123 64 S CA -0.622 57.643 58.200 0.109 0.000 0.907 64 S CB 1.393 64.656 63.200 0.104 0.000 1.081 64 S HN 0.950 nan 8.310 nan 0.000 0.476 65 V N 3.393 123.386 119.914 0.132 0.000 2.448 65 V HA 0.676 4.797 4.120 0.002 0.000 0.295 65 V C -0.539 175.628 176.094 0.122 0.000 1.025 65 V CA -0.616 61.783 62.300 0.165 0.000 0.859 65 V CB 1.441 33.365 31.823 0.169 0.000 0.988 65 V HN 1.003 nan 8.190 nan 0.000 0.431 66 K N 3.906 124.386 120.400 0.132 0.000 2.477 66 K HA 0.690 5.011 4.320 0.002 0.000 0.255 66 K C -1.388 175.258 176.600 0.076 0.000 0.952 66 K CA -0.960 55.381 56.287 0.090 0.000 0.826 66 K CB 2.781 35.334 32.500 0.087 0.000 1.331 66 K HN 0.544 nan 8.250 nan 0.000 0.437 67 Q N 1.062 120.885 119.800 0.038 0.000 2.322 67 Q HA 0.392 4.732 4.340 0.002 0.000 0.265 67 Q C -0.931 175.061 176.000 -0.014 0.000 0.985 67 Q CA -0.950 54.862 55.803 0.016 0.000 0.849 67 Q CB 2.451 31.189 28.738 0.000 0.000 1.274 67 Q HN 0.307 nan 8.270 nan 0.000 0.449 68 V N 2.358 122.248 119.914 -0.039 0.000 2.407 68 V HA 0.247 4.368 4.120 0.002 0.000 0.278 68 V C -0.002 175.897 176.094 -0.324 0.000 1.037 68 V CA -0.367 61.850 62.300 -0.140 0.000 0.900 68 V CB 1.606 33.367 31.823 -0.104 0.000 0.983 68 V HN 0.752 nan 8.190 nan 0.000 0.459 69 S N 3.621 119.144 115.700 -0.295 0.000 2.584 69 S HA 0.502 4.973 4.470 0.002 0.000 0.273 69 S C -0.489 173.799 174.600 -0.520 0.000 1.311 69 S CA -0.314 57.694 58.200 -0.320 0.000 1.034 69 S CB 0.379 63.473 63.200 -0.176 0.000 0.939 69 S HN 0.813 nan 8.310 nan 0.000 0.513 70 H N -0.277 118.653 119.070 -0.234 0.000 2.679 70 H HA 0.433 4.990 4.556 0.001 0.000 0.367 70 H C -0.360 174.686 175.328 -0.471 0.000 1.162 70 H CA -0.685 55.150 56.048 -0.355 0.000 1.181 70 H CB 1.214 30.659 29.762 -0.528 0.000 1.693 70 H HN 0.454 nan 8.280 nan 0.000 0.538 71 S N 0.782 116.357 115.700 -0.210 0.000 2.548 71 S HA 0.368 4.839 4.470 0.002 0.000 0.277 71 S C 1.221 175.695 174.600 -0.209 0.000 1.315 71 S CA 0.522 58.617 58.200 -0.176 0.000 1.050 71 S CB 0.701 63.863 63.200 -0.064 0.000 0.918 71 S HN 1.036 nan 8.310 nan 0.000 0.497 72 G N 1.635 110.362 108.800 -0.120 0.000 2.194 72 G HA2 -0.206 3.755 3.960 0.002 0.000 0.236 72 G HA3 -0.206 3.755 3.960 0.002 0.000 0.236 72 G C -0.282 174.690 174.900 0.121 0.000 0.987 72 G CA 0.430 45.548 45.100 0.030 0.000 0.635 72 G HN 1.063 nan 8.290 nan 0.000 0.520 73 Y N -3.157 117.140 120.300 -0.006 0.000 2.624 73 Y HA 0.737 5.288 4.550 0.002 0.000 0.334 73 Y C 0.032 175.915 175.900 -0.028 0.000 1.155 73 Y CA -1.168 56.880 58.100 -0.086 0.000 1.046 73 Y CB 0.214 38.595 38.460 -0.130 0.000 1.316 73 Y HN -0.170 nan 8.280 nan 0.000 0.457 74 N N 0.041 118.813 118.700 0.119 0.000 2.280 74 N HA 0.021 4.762 4.740 0.002 0.000 0.192 74 N C -0.418 175.165 175.510 0.122 0.000 1.109 74 N CA 0.130 53.218 53.050 0.063 0.000 0.855 74 N CB 0.385 38.887 38.487 0.024 0.000 0.974 74 N HN 0.756 nan 8.380 nan 0.000 0.482 75 Q N 1.346 121.302 119.800 0.260 0.000 2.297 75 Q HA 0.110 4.451 4.340 0.002 0.000 0.267 75 Q C -0.773 175.414 176.000 0.311 0.000 1.006 75 Q CA 0.166 56.111 55.803 0.236 0.000 0.896 75 Q CB 0.481 29.345 28.738 0.211 0.000 1.186 75 Q HN -0.001 nan 8.270 nan 0.000 0.392 76 K N 1.944 122.452 120.400 0.181 0.000 2.138 76 K HA 0.354 4.674 4.320 0.002 0.000 0.263 76 K C -0.662 176.047 176.600 0.182 0.000 0.965 76 K CA -0.574 55.806 56.287 0.154 0.000 0.868 76 K CB 1.749 34.269 32.500 0.033 0.000 1.083 76 K HN 0.481 nan 8.250 nan 0.000 0.443 77 S N 1.198 117.059 115.700 0.269 0.000 2.565 77 S HA 0.199 4.670 4.470 0.002 0.000 0.276 77 S C -0.182 174.478 174.600 0.099 0.000 1.326 77 S CA -0.856 57.486 58.200 0.236 0.000 1.045 77 S CB 0.812 64.245 63.200 0.388 0.000 0.918 77 S HN 0.258 nan 8.310 nan 0.000 0.505 78 V N 3.530 123.458 119.914 0.023 0.000 2.427 78 V HA 0.499 4.620 4.120 0.002 0.000 0.286 78 V C -0.306 175.877 176.094 0.148 0.000 1.034 78 V CA -0.563 61.733 62.300 -0.006 0.000 0.893 78 V CB 1.399 33.065 31.823 -0.262 0.000 0.982 78 V HN 0.635 nan 8.190 nan 0.000 0.452 79 V N 5.822 125.879 119.914 0.238 0.000 2.525 79 V HA 0.488 4.609 4.120 0.002 0.000 0.299 79 V C -0.307 176.016 176.094 0.382 0.000 1.034 79 V CA -0.418 62.075 62.300 0.322 0.000 0.863 79 V CB 1.779 33.744 31.823 0.237 0.000 0.999 79 V HN 0.926 nan 8.190 nan 0.000 0.423 80 M N 5.216 125.094 119.600 0.464 0.000 2.227 80 M HA 0.661 5.142 4.480 0.002 0.000 0.335 80 M C -0.237 176.301 176.300 0.397 0.000 1.053 80 M CA -0.123 55.399 55.300 0.371 0.000 0.973 80 M CB 1.760 34.510 32.600 0.250 0.000 1.623 80 M HN 0.839 nan 8.290 nan 0.000 0.434 81 T N 3.021 117.778 114.554 0.338 0.000 2.856 81 T HA 0.701 5.052 4.350 0.002 0.000 0.283 81 T C -0.508 174.358 174.700 0.277 0.000 1.008 81 T CA -0.752 61.580 62.100 0.387 0.000 0.997 81 T CB 1.306 70.449 68.868 0.458 0.000 0.992 81 T HN 0.638 nan 8.240 nan 0.000 0.454 82 I N 2.271 122.973 120.570 0.220 0.000 2.389 82 I HA 0.282 4.453 4.170 0.002 0.000 0.288 82 I C 0.332 176.420 176.117 -0.048 0.000 0.999 82 I CA -0.789 60.570 61.300 0.099 0.000 1.129 82 I CB 2.072 40.149 38.000 0.129 0.000 1.288 82 I HN 0.668 nan 8.210 nan 0.000 0.444 83 T N 4.900 119.414 114.554 -0.066 0.000 2.870 83 T HA 0.246 4.597 4.350 0.002 0.000 0.300 83 T C 0.613 175.189 174.700 -0.206 0.000 0.989 83 T CA -0.278 61.727 62.100 -0.160 0.000 1.139 83 T CB 0.875 69.701 68.868 -0.070 0.000 0.920 83 T HN 0.769 nan 8.240 nan 0.000 0.537 84 G N 1.214 109.837 108.800 -0.295 0.000 2.539 84 G HA2 0.333 4.294 3.960 0.002 0.000 0.258 84 G HA3 0.333 4.294 3.960 0.002 0.000 0.258 84 G C 1.076 175.859 174.900 -0.195 0.000 1.202 84 G CA -0.370 44.572 45.100 -0.263 0.000 0.851 84 G HN 0.753 nan 8.290 nan 0.000 0.556 85 S N -0.397 115.197 115.700 -0.177 0.000 2.478 85 S HA 0.053 4.524 4.470 0.002 0.000 0.222 85 S C 1.452 175.985 174.600 -0.112 0.000 1.008 85 S CA 1.015 59.135 58.200 -0.133 0.000 0.928 85 S CB 0.276 63.399 63.200 -0.129 0.000 0.781 85 S HN 0.501 nan 8.310 nan 0.000 0.518 86 E N 1.298 121.425 120.200 -0.121 0.000 2.354 86 E HA 0.514 4.865 4.350 0.002 0.000 0.203 86 E C 0.344 176.884 176.600 -0.100 0.000 0.841 86 E CA 0.761 57.103 56.400 -0.097 0.000 1.046 86 E CB 0.881 30.525 29.700 -0.092 0.000 1.040 86 E HN 0.469 nan 8.360 nan 0.000 0.504 87 A N 1.390 124.133 122.820 -0.129 0.000 3.105 87 A HA 0.361 4.682 4.320 0.002 0.000 0.336 87 A C -2.158 175.308 177.584 -0.197 0.000 1.042 87 A CA -1.079 50.879 52.037 -0.131 0.000 0.851 87 A CB 0.458 19.387 19.000 -0.119 0.000 1.068 87 A HN 0.025 nan 8.150 nan 0.000 0.477 88 P HA -0.114 nan 4.420 nan 0.000 0.234 88 P C 0.214 177.321 177.300 -0.322 0.000 1.167 88 P CA 1.098 64.027 63.100 -0.285 0.000 0.763 88 P CB 0.233 31.829 31.700 -0.173 0.000 0.835 89 D N -1.051 119.249 120.400 -0.165 0.000 2.349 89 D HA 0.027 4.668 4.640 0.002 0.000 0.214 89 D C 0.065 176.374 176.300 0.014 0.000 1.063 89 D CA 0.028 54.025 54.000 -0.005 0.000 0.847 89 D CB 0.052 40.873 40.800 0.035 0.000 0.933 89 D HN 0.206 nan 8.370 nan 0.000 0.513 90 E N 0.035 120.141 120.200 -0.156 0.000 2.166 90 E HA 0.370 4.721 4.350 0.002 0.000 0.275 90 E C -1.241 175.185 176.600 -0.290 0.000 0.941 90 E CA -0.687 55.656 56.400 -0.095 0.000 0.784 90 E CB 1.205 30.841 29.700 -0.106 0.000 1.115 90 E HN 0.099 nan 8.360 nan 0.000 0.399 91 W N 3.135 124.385 121.300 -0.083 0.000 2.632 91 W HA 0.410 5.071 4.660 0.002 0.000 0.328 91 W C -0.586 175.837 176.519 -0.160 0.000 1.044 91 W CA -0.587 56.701 57.345 -0.094 0.000 1.225 91 W CB 1.078 30.518 29.460 -0.033 0.000 1.396 91 W HN 0.260 nan 8.180 nan 0.000 0.499 92 I N 3.850 124.429 120.570 0.015 0.000 2.404 92 I HA 0.398 4.569 4.170 0.002 0.000 0.293 92 I C -0.438 175.642 176.117 -0.063 0.000 0.992 92 I CA -1.206 60.039 61.300 -0.092 0.000 1.149 92 I CB 1.168 39.029 38.000 -0.231 0.000 1.315 92 I HN 0.035 nan 8.210 nan 0.000 0.446 93 V N 7.561 127.417 119.914 -0.097 0.000 2.495 93 V HA 0.545 4.666 4.120 0.002 0.000 0.298 93 V C -0.213 175.877 176.094 -0.006 0.000 1.031 93 V CA -0.695 61.500 62.300 -0.174 0.000 0.871 93 V CB 2.692 34.186 31.823 -0.548 0.000 0.988 93 V HN 0.593 nan 8.190 nan 0.000 0.432 94 I N 3.198 123.756 120.570 -0.020 0.000 2.582 94 I HA 0.920 5.091 4.170 0.002 0.000 0.292 94 I C -0.038 176.154 176.117 0.124 0.000 1.066 94 I CA 0.039 61.406 61.300 0.111 0.000 1.053 94 I CB 2.000 40.112 38.000 0.188 0.000 1.241 94 I HN 0.780 nan 8.210 nan 0.000 0.421 95 G N 3.763 112.678 108.800 0.191 0.000 2.608 95 G HA2 0.725 4.686 3.960 0.002 0.000 0.291 95 G HA3 0.725 4.686 3.960 0.002 0.000 0.291 95 G C -1.482 173.578 174.900 0.266 0.000 1.425 95 G CA -0.285 44.923 45.100 0.179 0.000 0.787 95 G HN 0.949 nan 8.290 nan 0.000 0.484 96 G N -1.537 107.400 108.800 0.229 0.000 2.682 96 G HA2 0.700 4.661 3.960 0.002 0.000 0.290 96 G HA3 0.700 4.661 3.960 0.002 0.000 0.290 96 G C -1.381 173.708 174.900 0.315 0.000 1.425 96 G CA -0.445 44.817 45.100 0.271 0.000 0.807 96 G HN 1.395 nan 8.290 nan 0.000 0.482 97 H N -1.522 117.710 119.070 0.270 0.000 2.499 97 H HA 0.608 5.165 4.556 0.002 0.000 0.340 97 H C 0.813 176.214 175.328 0.122 0.000 1.148 97 H CA -0.873 55.319 56.048 0.240 0.000 1.215 97 H CB 1.706 31.581 29.762 0.189 0.000 1.529 97 H HN 0.542 nan 8.280 nan 0.000 0.510 98 L N -1.165 120.131 121.223 0.123 0.000 2.554 98 L HA 0.259 4.600 4.340 0.002 0.000 0.225 98 L C 0.009 176.908 176.870 0.048 0.000 1.104 98 L CA -0.143 54.708 54.840 0.019 0.000 0.866 98 L CB -0.291 41.760 42.059 -0.014 0.000 1.047 98 L HN 0.665 nan 8.230 nan 0.000 0.468 99 D N 0.751 121.253 120.400 0.170 0.000 2.348 99 D HA 0.437 5.078 4.640 0.002 0.000 0.249 99 D C -0.002 176.419 176.300 0.201 0.000 1.110 99 D CA 0.139 54.223 54.000 0.139 0.000 0.967 99 D CB 1.424 42.264 40.800 0.066 0.000 1.139 99 D HN 0.301 nan 8.370 nan 0.000 0.466 100 S N -1.133 114.664 115.700 0.161 0.000 2.632 100 S HA 0.718 5.189 4.470 0.002 0.000 0.289 100 S C -0.584 174.122 174.600 0.176 0.000 1.115 100 S CA -0.763 57.525 58.200 0.147 0.000 0.889 100 S CB 2.082 65.343 63.200 0.103 0.000 1.116 100 S HN 0.727 nan 8.310 nan 0.000 0.486 101 T N -0.110 114.482 114.554 0.063 0.000 2.853 101 T HA 0.551 4.902 4.350 0.002 0.000 0.311 101 T C -0.408 174.248 174.700 -0.073 0.000 1.307 101 T CA -0.518 61.580 62.100 -0.004 0.000 1.019 101 T CB 1.129 69.975 68.868 -0.037 0.000 1.264 101 T HN 1.048 nan 8.240 nan 0.000 0.497 102 I N 0.327 120.827 120.570 -0.116 0.000 4.009 102 I HA 0.743 4.914 4.170 0.002 0.000 0.331 102 I C 0.735 176.820 176.117 -0.054 0.000 1.462 102 I CA -0.299 60.975 61.300 -0.043 0.000 1.117 102 I CB 0.143 38.117 38.000 -0.043 0.000 1.091 102 I HN 0.920 nan 8.210 nan 0.000 0.410 103 G N 1.112 109.842 108.800 -0.116 0.000 2.298 103 G HA2 -0.166 3.795 3.960 0.002 0.000 0.309 103 G HA3 -0.166 3.795 3.960 0.002 0.000 0.309 103 G C 0.138 174.942 174.900 -0.160 0.000 1.279 103 G CA -0.028 45.017 45.100 -0.091 0.000 1.042 103 G HN 0.032 nan 8.290 nan 0.000 0.480 104 S N -0.993 114.590 115.700 -0.194 0.000 2.365 104 S HA -0.163 4.308 4.470 0.002 0.000 0.225 104 S C 1.379 175.723 174.600 -0.427 0.000 1.039 104 S CA 2.215 60.206 58.200 -0.347 0.000 1.033 104 S CB -0.400 62.461 63.200 -0.565 0.000 0.887 104 S HN 0.608 nan 8.310 nan 0.000 0.447 105 H N 1.225 120.245 119.070 -0.084 0.000 2.577 105 H HA 0.304 4.861 4.556 0.002 0.000 0.306 105 H C -0.057 175.142 175.328 -0.215 0.000 1.109 105 H CA -0.027 55.959 56.048 -0.104 0.000 1.063 105 H CB -0.862 28.865 29.762 -0.058 0.000 1.535 105 H HN 0.277 nan 8.280 nan 0.000 0.532 106 T N 2.504 116.821 114.554 -0.395 0.000 2.940 106 T HA 0.123 4.474 4.350 0.002 0.000 0.309 106 T C 0.948 175.353 174.700 -0.492 0.000 1.056 106 T CA 0.012 61.743 62.100 -0.614 0.000 1.137 106 T CB 0.553 68.648 68.868 -1.288 0.000 0.976 106 T HN 0.673 nan 8.240 nan 0.000 0.547 107 N N 0.422 118.977 118.700 -0.242 0.000 3.278 107 N HA 0.320 5.061 4.740 0.002 0.000 0.307 107 N C 0.619 176.113 175.510 -0.026 0.000 1.551 107 N CA -0.916 52.091 53.050 -0.071 0.000 0.794 107 N CB 0.596 39.066 38.487 -0.028 0.000 1.770 107 N HN 0.200 nan 8.380 nan 0.000 0.612 108 E N -0.668 119.544 120.200 0.019 0.000 2.147 108 E HA -0.269 4.082 4.350 0.002 0.000 0.199 108 E C 1.191 177.802 176.600 0.018 0.000 1.005 108 E CA 2.185 58.603 56.400 0.030 0.000 0.810 108 E CB -0.245 29.472 29.700 0.028 0.000 0.736 108 E HN 0.790 nan 8.360 nan 0.000 0.460 109 Q N 0.087 119.887 119.800 0.000 0.000 2.408 109 Q HA 0.122 4.463 4.340 0.002 0.000 0.205 109 Q C 0.555 176.547 176.000 -0.014 0.000 0.919 109 Q CA 0.060 55.861 55.803 -0.003 0.000 0.932 109 Q CB 0.099 28.833 28.738 -0.006 0.000 1.058 109 Q HN -0.166 nan 8.270 nan 0.000 0.517 110 S N 0.601 116.281 115.700 -0.034 0.000 2.549 110 S HA 0.218 4.689 4.470 0.002 0.000 0.286 110 S C -0.198 174.387 174.600 -0.025 0.000 1.314 110 S CA -0.599 57.573 58.200 -0.048 0.000 1.062 110 S CB 1.107 64.244 63.200 -0.105 0.000 0.865 110 S HN 0.214 nan 8.310 nan 0.000 0.498 111 V N 2.987 122.890 119.914 -0.019 0.000 2.339 111 V HA 0.503 4.624 4.120 0.002 0.000 0.261 111 V C 0.340 176.433 176.094 -0.002 0.000 1.058 111 V CA -0.359 61.939 62.300 -0.004 0.000 0.897 111 V CB 0.262 32.082 31.823 -0.005 0.000 1.052 111 V HN 0.959 nan 8.190 nan 0.000 0.480 112 A N 7.863 130.689 122.820 0.011 0.000 2.842 112 A HA 0.632 4.953 4.320 0.002 0.000 0.339 112 A C -1.471 176.138 177.584 0.041 0.000 1.177 112 A CA -1.182 50.867 52.037 0.021 0.000 0.797 112 A CB 0.876 19.884 19.000 0.013 0.000 1.094 112 A HN 0.577 nan 8.150 nan 0.000 0.474 113 P HA -0.053 nan 4.420 nan 0.000 0.221 113 P C 1.156 178.481 177.300 0.042 0.000 1.150 113 P CA 1.541 64.662 63.100 0.036 0.000 0.800 113 P CB 0.007 31.718 31.700 0.020 0.000 0.787 114 G N 0.319 109.148 108.800 0.048 0.000 2.395 114 G HA2 -0.231 3.730 3.960 0.002 0.000 0.300 114 G HA3 -0.231 3.730 3.960 0.002 0.000 0.300 114 G C 1.065 175.986 174.900 0.033 0.000 0.998 114 G CA 0.398 45.531 45.100 0.055 0.000 1.046 114 G HN 0.552 nan 8.290 nan 0.000 0.513 115 A N -0.640 122.196 122.820 0.027 0.000 1.872 115 A HA 0.130 4.451 4.320 0.002 0.000 0.214 115 A C 2.086 179.680 177.584 0.017 0.000 1.187 115 A CA 2.143 54.193 52.037 0.022 0.000 0.614 115 A CB -0.153 18.860 19.000 0.022 0.000 0.826 115 A HN 0.499 nan 8.150 nan 0.000 0.442 116 D N -0.439 119.970 120.400 0.015 0.000 2.201 116 D HA -0.022 4.619 4.640 0.002 0.000 0.209 116 D C -0.246 176.052 176.300 -0.003 0.000 0.961 116 D CA 0.667 54.669 54.000 0.004 0.000 0.861 116 D CB -0.024 40.776 40.800 -0.001 0.000 0.997 116 D HN 0.259 nan 8.370 nan 0.000 0.486 117 D N -0.025 120.391 120.400 0.026 0.000 2.392 117 D HA 0.152 4.793 4.640 0.002 0.000 0.228 117 D C -1.121 175.204 176.300 0.042 0.000 1.074 117 D CA -0.390 53.648 54.000 0.063 0.000 0.838 117 D CB 1.123 42.009 40.800 0.144 0.000 1.067 117 D HN -0.184 nan 8.370 nan 0.000 0.511 118 D N 2.640 122.971 120.400 -0.116 0.000 2.895 118 D HA 0.283 4.924 4.640 0.002 0.000 0.258 118 D C 1.195 177.421 176.300 -0.124 0.000 1.311 118 D CA -0.251 53.631 54.000 -0.197 0.000 0.843 118 D CB 0.187 40.663 40.800 -0.540 0.000 1.055 118 D HN 0.372 nan 8.370 nan 0.000 0.486 119 A N -0.217 122.576 122.820 -0.045 0.000 1.978 119 A HA -0.173 4.148 4.320 0.002 0.000 0.220 119 A C 2.263 179.862 177.584 0.025 0.000 1.170 119 A CA 1.856 53.895 52.037 0.003 0.000 0.636 119 A CB -0.517 18.496 19.000 0.022 0.000 0.810 119 A HN 0.420 nan 8.150 nan 0.000 0.448 120 S N -0.522 115.181 115.700 0.005 0.000 2.383 120 S HA 0.013 4.484 4.470 0.002 0.000 0.227 120 S C 1.987 176.594 174.600 0.012 0.000 1.026 120 S CA 1.389 59.595 58.200 0.010 0.000 0.981 120 S CB -0.993 62.194 63.200 -0.022 0.000 0.818 120 S HN 0.625 nan 8.310 nan 0.000 0.472 121 G N 1.909 110.705 108.800 -0.006 0.000 2.394 121 G HA2 0.023 3.984 3.960 0.002 0.000 0.215 121 G HA3 0.023 3.984 3.960 0.002 0.000 0.215 121 G C 1.383 176.343 174.900 0.099 0.000 1.165 121 G CA 0.738 45.856 45.100 0.029 0.000 0.784 121 G HN 0.452 nan 8.290 nan 0.000 0.535 122 I N 2.060 122.690 120.570 0.100 0.000 2.226 122 I HA -0.126 4.045 4.170 0.002 0.000 0.245 122 I C 3.215 179.472 176.117 0.234 0.000 1.100 122 I CA 1.158 62.571 61.300 0.189 0.000 1.374 122 I CB -1.287 36.794 38.000 0.134 0.000 1.057 122 I HN 0.253 nan 8.210 nan 0.000 0.413 123 A N 0.793 123.717 122.820 0.174 0.000 1.933 123 A HA -0.092 4.229 4.320 0.002 0.000 0.218 123 A C 2.580 180.252 177.584 0.147 0.000 1.175 123 A CA 1.894 54.035 52.037 0.173 0.000 0.628 123 A CB -0.727 18.351 19.000 0.131 0.000 0.814 123 A HN 0.408 nan 8.150 nan 0.000 0.444 124 A N -0.553 122.343 122.820 0.128 0.000 1.877 124 A HA -0.007 4.314 4.320 0.002 0.000 0.216 124 A C 2.225 179.887 177.584 0.130 0.000 1.186 124 A CA 1.788 53.898 52.037 0.120 0.000 0.620 124 A CB -0.961 18.112 19.000 0.122 0.000 0.822 124 A HN 0.388 nan 8.150 nan 0.000 0.443 125 V N -0.196 119.819 119.914 0.169 0.000 2.343 125 V HA -0.225 3.896 4.120 0.002 0.000 0.247 125 V C 2.740 178.854 176.094 0.032 0.000 1.051 125 V CA 2.462 64.865 62.300 0.171 0.000 1.036 125 V CB -1.209 30.781 31.823 0.278 0.000 0.654 125 V HN 0.615 nan 8.190 nan 0.000 0.451 126 T N -0.521 114.109 114.554 0.127 0.000 2.746 126 T HA -0.210 4.140 4.350 0.002 0.000 0.267 126 T C 1.928 176.593 174.700 -0.058 0.000 1.039 126 T CA 1.764 63.897 62.100 0.056 0.000 1.142 126 T CB -0.184 68.867 68.868 0.304 0.000 0.866 126 T HN 0.499 nan 8.240 nan 0.000 0.444 127 E N 0.905 121.110 120.200 0.009 0.000 2.106 127 E HA -0.064 4.287 4.350 0.002 0.000 0.192 127 E C 2.079 178.646 176.600 -0.055 0.000 0.984 127 E CA 0.636 57.027 56.400 -0.014 0.000 0.806 127 E CB -0.538 29.180 29.700 0.028 0.000 0.750 127 E HN 0.246 nan 8.360 nan 0.000 0.458 128 V N 0.860 120.753 119.914 -0.035 0.000 2.287 128 V HA -0.283 3.838 4.120 0.002 0.000 0.248 128 V C 2.373 178.370 176.094 -0.162 0.000 1.053 128 V CA 1.961 64.243 62.300 -0.029 0.000 1.027 128 V CB -0.488 31.394 31.823 0.097 0.000 0.646 128 V HN 0.331 nan 8.190 nan 0.000 0.447 129 I N -0.456 119.886 120.570 -0.380 0.000 2.163 129 I HA -0.307 3.864 4.170 0.002 0.000 0.243 129 I C 2.758 178.664 176.117 -0.350 0.000 1.085 129 I CA 1.997 62.934 61.300 -0.606 0.000 1.347 129 I CB -0.517 36.916 38.000 -0.946 0.000 1.044 129 I HN 0.232 nan 8.210 nan 0.000 0.408 130 R N 0.831 121.181 120.500 -0.250 0.000 2.080 130 R HA -0.169 4.172 4.340 0.002 0.000 0.236 130 R C 2.330 178.519 176.300 -0.185 0.000 1.137 130 R CA 1.893 57.886 56.100 -0.178 0.000 0.943 130 R CB -0.241 29.991 30.300 -0.114 0.000 0.846 130 R HN 0.175 nan 8.270 nan 0.000 0.431 131 V N 1.335 121.142 119.914 -0.178 0.000 2.343 131 V HA -0.239 3.882 4.120 0.002 0.000 0.247 131 V C 2.364 178.257 176.094 -0.336 0.000 1.051 131 V CA 1.608 63.771 62.300 -0.228 0.000 1.036 131 V CB -0.358 31.374 31.823 -0.152 0.000 0.654 131 V HN 0.348 nan 8.190 nan 0.000 0.451 132 L N -0.500 120.569 121.223 -0.257 0.000 2.093 132 L HA -0.117 4.224 4.340 0.002 0.000 0.208 132 L C 2.641 179.405 176.870 -0.176 0.000 1.085 132 L CA 1.403 56.107 54.840 -0.226 0.000 0.755 132 L CB -0.589 41.432 42.059 -0.064 0.000 0.904 132 L HN 0.305 nan 8.230 nan 0.000 0.435 133 S N -0.179 115.417 115.700 -0.172 0.000 2.353 133 S HA -0.257 4.214 4.470 0.002 0.000 0.222 133 S C 1.858 176.362 174.600 -0.160 0.000 1.035 133 S CA 1.508 59.624 58.200 -0.140 0.000 1.025 133 S CB -0.234 62.876 63.200 -0.150 0.000 0.902 133 S HN 0.360 nan 8.310 nan 0.000 0.440 134 E N 1.225 121.304 120.200 -0.203 0.000 2.171 134 E HA -0.115 4.236 4.350 0.002 0.000 0.197 134 E C 1.125 177.562 176.600 -0.272 0.000 0.997 134 E CA 0.946 57.220 56.400 -0.211 0.000 0.810 134 E CB 0.008 29.574 29.700 -0.224 0.000 0.738 134 E HN 0.307 nan 8.360 nan 0.000 0.467 135 N N 0.359 118.808 118.700 -0.419 0.000 2.230 135 N HA 0.025 4.766 4.740 0.002 0.000 0.202 135 N C -0.618 174.759 175.510 -0.221 0.000 1.119 135 N CA 0.069 52.804 53.050 -0.526 0.000 0.851 135 N CB 0.422 38.044 38.487 -1.442 0.000 0.990 135 N HN 0.134 nan 8.380 nan 0.000 0.497 136 N N 1.189 119.820 118.700 -0.116 0.000 2.714 136 N HA -0.240 4.501 4.740 0.002 0.000 0.252 136 N C -0.518 175.066 175.510 0.123 0.000 1.014 136 N CA 0.453 53.503 53.050 0.001 0.000 0.735 136 N CB -1.561 36.926 38.487 -0.001 0.000 0.924 136 N HN 0.262 nan 8.380 nan 0.000 0.540 137 F N 1.586 121.529 119.950 -0.011 0.000 2.602 137 F HA 0.093 4.622 4.527 0.002 0.000 0.385 137 F C 0.891 176.734 175.800 0.071 0.000 1.063 137 F CA 0.086 58.161 58.000 0.125 0.000 1.233 137 F CB 0.617 39.717 39.000 0.166 0.000 1.067 137 F HN 0.122 nan 8.300 nan 0.000 0.564 138 Q N 9.060 128.590 119.800 -0.450 0.000 2.401 138 Q HA 0.426 4.766 4.340 0.002 0.000 0.260 138 Q C -2.767 172.747 176.000 -0.810 0.000 1.034 138 Q CA -2.588 52.935 55.803 -0.467 0.000 0.737 138 Q CB 1.100 29.704 28.738 -0.222 0.000 1.227 138 Q HN 0.348 nan 8.270 nan 0.000 0.488 139 P HA 0.165 nan 4.420 nan 0.000 0.274 139 P C -0.421 176.660 177.300 -0.366 0.000 1.237 139 P CA -0.205 62.473 63.100 -0.704 0.000 0.793 139 P CB 1.404 32.854 31.700 -0.416 0.000 0.977 140 K N 0.333 120.577 120.400 -0.260 0.000 2.186 140 K HA 0.038 4.359 4.320 0.002 0.000 0.202 140 K C 1.205 177.684 176.600 -0.201 0.000 1.052 140 K CA 0.869 57.042 56.287 -0.190 0.000 0.965 140 K CB 0.101 32.520 32.500 -0.135 0.000 0.746 140 K HN 0.375 nan 8.250 nan 0.000 0.457 141 R N 0.282 120.651 120.500 -0.219 0.000 2.674 141 R HA 0.304 4.645 4.340 0.002 0.000 0.266 141 R C -0.449 175.628 176.300 -0.371 0.000 1.016 141 R CA -0.509 55.424 56.100 -0.279 0.000 1.062 141 R CB 1.825 31.979 30.300 -0.242 0.000 1.142 141 R HN -0.082 nan 8.270 nan 0.000 0.517 142 S N 1.205 116.541 115.700 -0.607 0.000 2.565 142 S HA 0.322 4.793 4.470 0.002 0.000 0.276 142 S C 0.088 174.348 174.600 -0.567 0.000 1.326 142 S CA -0.230 57.468 58.200 -0.837 0.000 1.045 142 S CB 0.364 62.427 63.200 -1.896 0.000 0.918 142 S HN 0.292 nan 8.310 nan 0.000 0.505 143 I N 1.768 122.166 120.570 -0.285 0.000 2.509 143 I HA 0.594 4.765 4.170 0.002 0.000 0.293 143 I C -0.234 175.923 176.117 0.067 0.000 1.020 143 I CA -0.813 60.403 61.300 -0.139 0.000 1.088 143 I CB 1.879 39.743 38.000 -0.228 0.000 1.267 143 I HN 0.611 nan 8.210 nan 0.000 0.430 144 A N 6.171 129.041 122.820 0.083 0.000 2.319 144 A HA 0.797 5.118 4.320 0.002 0.000 0.310 144 A C -1.209 176.277 177.584 -0.163 0.000 1.152 144 A CA -0.311 51.820 52.037 0.156 0.000 0.783 144 A CB 0.423 19.584 19.000 0.268 0.000 1.184 144 A HN 0.508 nan 8.150 nan 0.000 0.474 145 F N 2.064 122.066 119.950 0.087 0.000 2.415 145 F HA 0.628 5.156 4.527 0.001 0.000 0.348 145 F C 0.439 176.325 175.800 0.144 0.000 1.119 145 F CA -0.195 57.799 58.000 -0.010 0.000 1.069 145 F CB 1.684 40.475 39.000 -0.348 0.000 1.124 145 F HN 0.382 nan 8.300 nan 0.000 0.472 146 M N 3.100 122.852 119.600 0.254 0.000 2.395 146 M HA 0.666 5.147 4.480 0.002 0.000 0.307 146 M C -0.901 175.368 176.300 -0.052 0.000 1.091 146 M CA -0.824 54.514 55.300 0.063 0.000 0.919 146 M CB 2.413 34.831 32.600 -0.302 0.000 1.662 146 M HN 0.630 nan 8.290 nan 0.000 0.440 147 A N 3.307 126.088 122.820 -0.065 0.000 2.360 147 A HA 0.682 5.003 4.320 0.002 0.000 0.309 147 A C -1.573 175.958 177.584 -0.089 0.000 1.311 147 A CA -0.492 51.483 52.037 -0.102 0.000 0.805 147 A CB 0.187 19.069 19.000 -0.197 0.000 1.144 147 A HN 0.726 nan 8.150 nan 0.000 0.486 148 Y N 1.405 121.812 120.300 0.178 0.000 2.319 148 Y HA 0.466 5.017 4.550 0.002 0.000 0.328 148 Y C 1.025 176.992 175.900 0.111 0.000 1.133 148 Y CA 0.060 58.250 58.100 0.151 0.000 1.265 148 Y CB 0.958 39.499 38.460 0.134 0.000 1.218 148 Y HN 0.763 nan 8.280 nan 0.000 0.508 149 A N 2.481 125.459 122.820 0.263 0.000 2.351 149 A HA 0.573 4.894 4.320 0.002 0.000 0.257 149 A C 0.934 178.502 177.584 -0.028 0.000 1.087 149 A CA -0.125 52.002 52.037 0.149 0.000 0.798 149 A CB -0.511 18.656 19.000 0.279 0.000 1.033 149 A HN 1.706 nan 8.150 nan 0.000 0.488 150 A N 0.171 122.881 122.820 -0.183 0.000 2.832 150 A HA -0.179 4.142 4.320 0.002 0.000 0.280 150 A C 1.355 178.665 177.584 -0.456 0.000 1.464 150 A CA 1.286 53.020 52.037 -0.504 0.000 0.804 150 A CB -1.935 16.561 19.000 -0.840 0.000 1.020 150 A HN 1.035 nan 8.150 nan 0.000 0.563 151 E N 0.275 120.281 120.200 -0.322 0.000 2.106 151 E HA -0.191 4.160 4.350 0.002 0.000 0.192 151 E C 1.449 177.782 176.600 -0.445 0.000 0.984 151 E CA 1.510 57.670 56.400 -0.400 0.000 0.806 151 E CB -0.088 29.289 29.700 -0.539 0.000 0.750 151 E HN 0.767 nan 8.360 nan 0.000 0.458 152 E N 0.068 120.004 120.200 -0.439 0.000 2.478 152 E HA -0.045 4.305 4.350 0.002 0.000 0.198 152 E C 0.993 177.398 176.600 -0.325 0.000 1.046 152 E CA 0.229 56.422 56.400 -0.344 0.000 0.870 152 E CB 0.429 29.982 29.700 -0.245 0.000 0.818 152 E HN 0.053 nan 8.360 nan 0.000 0.527 153 V N -0.140 119.492 119.914 -0.469 0.000 3.006 153 V HA 0.268 4.389 4.120 0.002 0.000 0.357 153 V C 0.667 176.519 176.094 -0.403 0.000 1.377 153 V CA 0.588 62.578 62.300 -0.516 0.000 1.198 153 V CB 0.588 31.769 31.823 -1.070 0.000 1.216 153 V HN 0.335 nan 8.190 nan 0.000 0.520 154 G N 0.742 109.355 108.800 -0.311 0.000 2.155 154 G HA2 -0.147 3.814 3.960 0.002 0.000 0.135 154 G HA3 -0.147 3.814 3.960 0.002 0.000 0.135 154 G C 0.349 175.096 174.900 -0.256 0.000 1.023 154 G CA -0.263 44.692 45.100 -0.241 0.000 0.688 154 G HN 0.617 nan 8.290 nan 0.000 0.499 155 L N -1.995 119.050 121.223 -0.297 0.000 3.717 155 L HA -0.294 4.047 4.340 0.002 0.000 0.414 155 L C 2.212 178.906 176.870 -0.293 0.000 1.228 155 L CA 1.266 55.923 54.840 -0.306 0.000 0.918 155 L CB -1.456 40.423 42.059 -0.300 0.000 1.865 155 L HN 0.506 nan 8.230 nan 0.000 0.922 156 R N 0.538 120.860 120.500 -0.295 0.000 2.066 156 R HA -0.067 4.274 4.340 0.002 0.000 0.232 156 R C 2.276 178.435 176.300 -0.234 0.000 1.131 156 R CA 1.674 57.634 56.100 -0.232 0.000 0.955 156 R CB -0.270 29.890 30.300 -0.234 0.000 0.851 156 R HN 0.593 nan 8.270 nan 0.000 0.432 157 G N 0.347 108.977 108.800 -0.282 0.000 2.433 157 G HA2 -0.294 3.667 3.960 0.002 0.000 0.216 157 G HA3 -0.294 3.667 3.960 0.002 0.000 0.216 157 G C 1.492 176.318 174.900 -0.124 0.000 1.186 157 G CA 1.060 45.984 45.100 -0.293 0.000 0.779 157 G HN 0.461 nan 8.290 nan 0.000 0.543 158 S N -0.194 115.325 115.700 -0.302 0.000 2.402 158 S HA -0.113 4.357 4.470 0.002 0.000 0.229 158 S C 2.184 176.481 174.600 -0.506 0.000 1.021 158 S CA 1.551 59.407 58.200 -0.573 0.000 0.974 158 S CB -0.306 62.242 63.200 -1.087 0.000 0.800 158 S HN 0.506 nan 8.310 nan 0.000 0.484 159 Q N 1.011 120.592 119.800 -0.365 0.000 2.084 159 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 159 Q C 1.350 177.227 176.000 -0.204 0.000 0.978 159 Q CA 1.798 57.426 55.803 -0.291 0.000 0.844 159 Q CB -0.212 28.398 28.738 -0.212 0.000 0.898 159 Q HN 0.506 nan 8.270 nan 0.000 0.426 160 D N 0.246 120.577 120.400 -0.114 0.000 2.117 160 D HA -0.147 4.494 4.640 0.002 0.000 0.197 160 D C 1.907 178.209 176.300 0.003 0.000 0.987 160 D CA 0.981 54.982 54.000 0.002 0.000 0.829 160 D CB -0.119 40.779 40.800 0.163 0.000 0.961 160 D HN 0.274 nan 8.370 nan 0.000 0.460 161 L N 0.282 121.489 121.223 -0.027 0.000 2.109 161 L HA -0.054 4.287 4.340 0.002 0.000 0.207 161 L C 2.468 179.178 176.870 -0.267 0.000 1.086 161 L CA 0.923 55.745 54.840 -0.030 0.000 0.760 161 L CB -0.333 41.769 42.059 0.071 0.000 0.910 161 L HN -0.031 nan 8.230 nan 0.000 0.437 162 A N 0.136 122.554 122.820 -0.669 0.000 1.898 162 A HA -0.187 4.133 4.320 0.002 0.000 0.216 162 A C 2.058 179.551 177.584 -0.152 0.000 1.181 162 A CA 1.647 53.169 52.037 -0.858 0.000 0.620 162 A CB -0.498 17.875 19.000 -1.044 0.000 0.819 162 A HN 0.420 nan 8.150 nan 0.000 0.442 163 N N -0.557 118.076 118.700 -0.112 0.000 2.270 163 N HA -0.155 4.586 4.740 0.002 0.000 0.181 163 N C 1.941 177.494 175.510 0.071 0.000 1.016 163 N CA 1.298 54.346 53.050 -0.004 0.000 0.870 163 N CB -0.310 38.157 38.487 -0.033 0.000 0.979 163 N HN 0.742 nan 8.380 nan 0.000 0.431 164 Q N -0.100 119.761 119.800 0.102 0.000 2.050 164 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 164 Q C 1.437 177.553 176.000 0.194 0.000 0.980 164 Q CA 1.303 57.191 55.803 0.141 0.000 0.840 164 Q CB -0.057 28.788 28.738 0.178 0.000 0.898 164 Q HN 0.315 nan 8.270 nan 0.000 0.424 165 Y N 0.897 121.221 120.300 0.040 0.000 2.224 165 Y HA -0.177 4.374 4.550 0.002 0.000 0.289 165 Y C 2.376 178.367 175.900 0.152 0.000 1.146 165 Y CA 1.539 59.678 58.100 0.066 0.000 1.182 165 Y CB -0.230 38.320 38.460 0.151 0.000 0.983 165 Y HN 0.115 nan 8.280 nan 0.000 0.524 166 K N -0.021 120.602 120.400 0.372 0.000 2.097 166 K HA -0.129 4.192 4.320 0.002 0.000 0.205 166 K C 2.121 178.805 176.600 0.140 0.000 1.050 166 K CA 1.511 57.975 56.287 0.295 0.000 0.938 166 K CB -0.111 32.511 32.500 0.203 0.000 0.718 166 K HN 0.352 nan 8.250 nan 0.000 0.442 167 S N -0.134 115.622 115.700 0.092 0.000 2.470 167 S HA 0.002 4.473 4.470 0.002 0.000 0.225 167 S C 1.202 175.819 174.600 0.028 0.000 1.006 167 S CA 0.335 58.564 58.200 0.047 0.000 0.934 167 S CB 0.077 63.297 63.200 0.033 0.000 0.778 167 S HN 0.331 nan 8.310 nan 0.000 0.517 168 E N 1.210 121.417 120.200 0.012 0.000 2.502 168 E HA 0.238 4.589 4.350 0.002 0.000 0.194 168 E C 0.987 177.583 176.600 -0.007 0.000 1.062 168 E CA 0.078 56.460 56.400 -0.030 0.000 0.867 168 E CB -0.332 29.297 29.700 -0.118 0.000 0.888 168 E HN 0.696 nan 8.360 nan 0.000 0.510 169 G N 2.572 111.400 108.800 0.047 0.000 2.249 169 G HA2 -0.331 3.630 3.960 0.002 0.000 0.273 169 G HA3 -0.331 3.630 3.960 0.002 0.000 0.273 169 G C -0.073 174.882 174.900 0.092 0.000 1.036 169 G CA 0.269 45.416 45.100 0.078 0.000 0.824 169 G HN 0.151 nan 8.290 nan 0.000 0.504 170 K N 0.111 120.555 120.400 0.073 0.000 2.249 170 K HA 0.156 4.477 4.320 0.002 0.000 0.280 170 K C 0.365 177.068 176.600 0.172 0.000 1.033 170 K CA -0.448 55.862 56.287 0.038 0.000 0.946 170 K CB 0.781 33.114 32.500 -0.278 0.000 1.005 170 K HN 0.329 nan 8.250 nan 0.000 0.469 171 N N 3.231 122.059 118.700 0.215 0.000 2.719 171 N HA 0.070 4.811 4.740 0.002 0.000 0.243 171 N C -0.989 174.618 175.510 0.161 0.000 1.104 171 N CA -0.387 52.788 53.050 0.208 0.000 0.981 171 N CB 0.569 39.154 38.487 0.165 0.000 1.290 171 N HN 0.150 nan 8.380 nan 0.000 0.513 172 V N 4.216 124.106 119.914 -0.040 0.000 2.427 172 V HA 0.019 4.140 4.120 0.002 0.000 0.268 172 V C 1.463 177.506 176.094 -0.084 0.000 1.046 172 V CA -0.273 61.914 62.300 -0.188 0.000 0.970 172 V CB 1.215 32.598 31.823 -0.733 0.000 1.001 172 V HN 0.478 nan 8.190 nan 0.000 0.476 173 V N 3.854 123.727 119.914 -0.069 0.000 2.488 173 V HA 0.008 4.129 4.120 0.002 0.000 0.246 173 V C 0.892 176.864 176.094 -0.203 0.000 1.046 173 V CA 1.574 63.814 62.300 -0.099 0.000 1.053 173 V CB 0.010 31.759 31.823 -0.123 0.000 0.679 173 V HN 1.004 nan 8.190 nan 0.000 0.458 174 S N -1.358 114.186 115.700 -0.259 0.000 2.558 174 S HA 0.772 5.243 4.470 0.002 0.000 0.277 174 S C -0.992 173.471 174.600 -0.227 0.000 1.143 174 S CA -0.145 57.804 58.200 -0.417 0.000 0.865 174 S CB 1.902 64.530 63.200 -0.953 0.000 1.102 174 S HN 0.709 nan 8.310 nan 0.000 0.454 175 A N 1.645 124.398 122.820 -0.111 0.000 2.357 175 A HA 0.769 5.090 4.320 0.002 0.000 0.295 175 A C -1.132 176.554 177.584 0.171 0.000 1.121 175 A CA -0.594 51.350 52.037 -0.154 0.000 0.742 175 A CB 1.056 19.677 19.000 -0.632 0.000 1.181 175 A HN 1.204 nan 8.150 nan 0.000 0.454 176 L N 1.752 123.052 121.223 0.129 0.000 2.295 176 L HA 0.737 5.078 4.340 0.002 0.000 0.285 176 L C -0.189 176.759 176.870 0.129 0.000 1.035 176 L CA -0.159 54.722 54.840 0.069 0.000 0.806 176 L CB 1.760 43.666 42.059 -0.254 0.000 1.214 176 L HN 0.758 nan 8.230 nan 0.000 0.426 177 Q N 4.243 124.137 119.800 0.157 0.000 2.333 177 Q HA 0.651 4.992 4.340 0.002 0.000 0.267 177 Q C -2.013 174.083 176.000 0.160 0.000 1.012 177 Q CA -0.217 55.724 55.803 0.230 0.000 0.824 177 Q CB 1.598 30.517 28.738 0.301 0.000 1.290 177 Q HN 0.721 nan 8.270 nan 0.000 0.449 178 L N 3.512 124.839 121.223 0.174 0.000 2.342 178 L HA 0.551 4.892 4.340 0.002 0.000 0.276 178 L C -1.039 175.899 176.870 0.112 0.000 0.997 178 L CA -0.700 54.205 54.840 0.108 0.000 0.838 178 L CB 1.786 43.905 42.059 0.100 0.000 1.224 178 L HN 0.614 nan 8.230 nan 0.000 0.416 179 D N 6.460 126.926 120.400 0.109 0.000 2.386 179 D HA 0.499 5.140 4.640 0.002 0.000 0.247 179 D C -0.606 175.781 176.300 0.146 0.000 1.336 179 D CA -0.207 53.882 54.000 0.148 0.000 0.976 179 D CB 1.033 41.982 40.800 0.247 0.000 1.257 179 D HN 0.447 nan 8.370 nan 0.000 0.570 180 M N 1.647 121.243 119.600 -0.006 0.000 4.044 180 M HA -0.177 4.304 4.480 0.002 0.000 0.157 180 M C 0.102 176.165 176.300 -0.395 0.000 1.532 180 M CA 0.719 55.949 55.300 -0.117 0.000 1.096 180 M CB -1.090 31.488 32.600 -0.037 0.000 1.346 180 M HN 0.469 nan 8.290 nan 0.000 0.194 181 T N -2.696 111.593 114.554 -0.441 0.000 3.144 181 T HA 0.319 4.670 4.350 0.002 0.000 0.290 181 T C 0.421 174.890 174.700 -0.385 0.000 0.966 181 T CA 0.188 61.758 62.100 -0.883 0.000 0.907 181 T CB 0.158 68.571 68.868 -0.758 0.000 1.152 181 T HN 0.634 nan 8.240 nan 0.000 0.532 182 N N 0.611 119.279 118.700 -0.053 0.000 2.305 182 N HA 0.254 4.995 4.740 0.002 0.000 0.248 182 N C -1.481 174.170 175.510 0.235 0.000 1.290 182 N CA -0.593 52.549 53.050 0.154 0.000 0.873 182 N CB 0.579 39.114 38.487 0.081 0.000 1.261 182 N HN 0.583 nan 8.380 nan 0.000 0.504 183 Y N 0.617 120.962 120.300 0.075 0.000 2.329 183 Y HA 0.386 4.938 4.550 0.002 0.000 0.328 183 Y C -0.726 175.060 175.900 -0.190 0.000 0.992 183 Y CA -1.059 57.006 58.100 -0.058 0.000 1.151 183 Y CB 0.941 39.370 38.460 -0.052 0.000 1.150 183 Y HN -0.188 nan 8.280 nan 0.000 0.450 184 K N 4.581 124.445 120.400 -0.893 0.000 2.206 184 K HA 0.338 4.659 4.320 0.002 0.000 0.268 184 K C 0.651 176.823 176.600 -0.713 0.000 1.111 184 K CA 0.165 55.908 56.287 -0.907 0.000 0.955 184 K CB 0.108 32.015 32.500 -0.988 0.000 1.406 184 K HN 1.027 nan 8.250 nan 0.000 0.427 185 G N 1.585 110.134 108.800 -0.418 0.000 2.939 185 G HA2 0.021 3.982 3.960 0.002 0.000 0.210 185 G HA3 0.021 3.982 3.960 0.002 0.000 0.210 185 G C -0.089 174.759 174.900 -0.087 0.000 1.160 185 G CA -0.052 44.925 45.100 -0.204 0.000 0.770 185 G HN 0.520 nan 8.290 nan 0.000 0.543 186 S N -1.581 114.072 115.700 -0.078 0.000 2.704 186 S HA 0.618 5.089 4.470 0.002 0.000 0.296 186 S C 1.164 175.737 174.600 -0.046 0.000 1.138 186 S CA -0.013 58.173 58.200 -0.024 0.000 0.875 186 S CB 1.702 64.922 63.200 0.034 0.000 1.151 186 S HN 0.185 nan 8.310 nan 0.000 0.500 187 A N 0.106 122.913 122.820 -0.021 0.000 1.969 187 A HA 0.036 4.357 4.320 0.002 0.000 0.218 187 A C 0.769 178.344 177.584 -0.015 0.000 1.169 187 A CA 1.165 53.187 52.037 -0.025 0.000 0.635 187 A CB -0.504 18.488 19.000 -0.014 0.000 0.810 187 A HN 0.722 nan 8.150 nan 0.000 0.445 188 Q N 0.552 120.356 119.800 0.006 0.000 2.373 188 Q HA 0.196 4.537 4.340 0.002 0.000 0.255 188 Q C 0.226 176.253 176.000 0.044 0.000 0.980 188 Q CA 0.269 56.080 55.803 0.013 0.000 0.882 188 Q CB 0.640 29.391 28.738 0.023 0.000 1.249 188 Q HN 0.397 nan 8.270 nan 0.000 0.438 189 D N 0.115 120.538 120.400 0.039 0.000 2.137 189 D HA -0.007 4.634 4.640 0.002 0.000 0.202 189 D C -0.203 176.114 176.300 0.029 0.000 0.970 189 D CA 0.980 55.033 54.000 0.089 0.000 0.837 189 D CB 0.550 41.345 40.800 -0.009 0.000 0.981 189 D HN 0.175 nan 8.370 nan 0.000 0.475 190 V N 1.383 121.237 119.914 -0.099 0.000 2.623 190 V HA 0.282 4.403 4.120 0.002 0.000 0.304 190 V C -0.349 175.607 176.094 -0.230 0.000 1.054 190 V CA -0.750 61.392 62.300 -0.263 0.000 0.882 190 V CB 2.869 34.334 31.823 -0.596 0.000 1.002 190 V HN -0.251 nan 8.190 nan 0.000 0.424 191 V N 5.044 124.853 119.914 -0.174 0.000 2.409 191 V HA 0.512 4.633 4.120 0.002 0.000 0.291 191 V C -0.697 175.269 176.094 -0.213 0.000 1.020 191 V CA -0.507 61.732 62.300 -0.101 0.000 0.848 191 V CB 1.605 33.517 31.823 0.148 0.000 0.990 191 V HN 0.673 nan 8.190 nan 0.000 0.430 192 F N 4.879 124.770 119.950 -0.099 0.000 2.420 192 F HA 0.442 4.970 4.527 0.001 0.000 0.352 192 F C 0.551 176.394 175.800 0.073 0.000 1.108 192 F CA -0.600 57.374 58.000 -0.044 0.000 1.162 192 F CB 0.810 39.728 39.000 -0.137 0.000 1.118 192 F HN 0.208 nan 8.300 nan 0.000 0.510 193 I N 3.264 123.934 120.570 0.167 0.000 2.471 193 I HA 0.018 4.189 4.170 0.002 0.000 0.286 193 I C 1.357 177.532 176.117 0.098 0.000 1.079 193 I CA 0.239 61.573 61.300 0.057 0.000 1.398 193 I CB 0.909 38.816 38.000 -0.155 0.000 1.403 193 I HN 0.720 nan 8.210 nan 0.000 0.530 194 T N 0.512 115.131 114.554 0.109 0.000 3.040 194 T HA 0.081 4.432 4.350 0.002 0.000 0.250 194 T C 0.292 175.005 174.700 0.023 0.000 1.058 194 T CA -0.448 61.709 62.100 0.095 0.000 0.988 194 T CB -0.143 68.793 68.868 0.113 0.000 0.993 194 T HN 0.589 nan 8.240 nan 0.000 0.519 195 D N 0.246 120.649 120.400 0.004 0.000 2.217 195 D HA 0.197 4.838 4.640 0.002 0.000 0.248 195 D C -0.280 176.040 176.300 0.033 0.000 1.008 195 D CA -1.148 52.820 54.000 -0.053 0.000 0.914 195 D CB 0.439 41.222 40.800 -0.028 0.000 1.182 195 D HN 0.209 nan 8.370 nan 0.000 0.451 196 Y N -1.423 118.694 120.300 -0.305 0.000 4.079 196 Y HA -0.271 4.280 4.550 0.001 0.000 0.223 196 Y C 0.532 176.214 175.900 -0.364 0.000 1.155 196 Y CA 1.245 58.968 58.100 -0.629 0.000 1.805 196 Y CB -2.205 36.079 38.460 -0.293 0.000 1.571 196 Y HN 0.786 nan 8.280 nan 0.000 0.654 197 T N -4.318 110.188 114.554 -0.081 0.000 2.865 197 T HA 0.559 4.910 4.350 0.002 0.000 0.294 197 T C -0.963 173.870 174.700 0.222 0.000 1.119 197 T CA -0.820 61.390 62.100 0.183 0.000 1.007 197 T CB 2.713 71.662 68.868 0.136 0.000 1.225 197 T HN 0.047 nan 8.240 nan 0.000 0.515 198 D N 0.017 120.590 120.400 0.289 0.000 2.249 198 D HA 0.423 5.064 4.640 0.002 0.000 0.246 198 D C 1.440 177.846 176.300 0.178 0.000 1.114 198 D CA -0.206 53.948 54.000 0.257 0.000 0.854 198 D CB 1.388 42.382 40.800 0.323 0.000 1.132 198 D HN 0.592 nan 8.370 nan 0.000 0.461 199 S N 2.608 118.379 115.700 0.118 0.000 2.436 199 S HA -0.122 4.349 4.470 0.002 0.000 0.228 199 S C 1.398 176.045 174.600 0.077 0.000 1.014 199 S CA 0.551 58.791 58.200 0.066 0.000 0.950 199 S CB -0.287 62.929 63.200 0.027 0.000 0.784 199 S HN 0.546 nan 8.310 nan 0.000 0.504 200 N N 0.932 119.701 118.700 0.115 0.000 2.120 200 N HA 0.030 4.771 4.740 0.002 0.000 0.188 200 N C 1.400 177.045 175.510 0.224 0.000 1.024 200 N CA 1.422 54.550 53.050 0.131 0.000 0.852 200 N CB -0.361 38.192 38.487 0.110 0.000 1.003 200 N HN 0.389 nan 8.380 nan 0.000 0.424 201 F N 1.643 121.639 119.950 0.076 0.000 2.163 201 F HA -0.027 4.501 4.527 0.002 0.000 0.297 201 F C 2.096 177.954 175.800 0.097 0.000 1.094 201 F CA 1.132 59.201 58.000 0.116 0.000 1.290 201 F CB -0.933 38.129 39.000 0.102 0.000 1.017 201 F HN -0.071 nan 8.300 nan 0.000 0.483 202 T N 0.661 115.166 114.554 -0.082 0.000 2.746 202 T HA -0.180 4.171 4.350 0.002 0.000 0.267 202 T C 1.899 176.394 174.700 -0.341 0.000 1.039 202 T CA 1.490 63.402 62.100 -0.313 0.000 1.142 202 T CB -0.180 68.610 68.868 -0.131 0.000 0.866 202 T HN 0.223 nan 8.240 nan 0.000 0.444 203 Q N -0.000 119.736 119.800 -0.107 0.000 2.119 203 Q HA -0.063 4.278 4.340 0.002 0.000 0.201 203 Q C 2.019 177.985 176.000 -0.057 0.000 0.972 203 Q CA 1.260 57.017 55.803 -0.078 0.000 0.847 203 Q CB -0.598 28.143 28.738 0.006 0.000 0.903 203 Q HN 0.711 nan 8.270 nan 0.000 0.433 204 Y N 1.312 121.577 120.300 -0.057 0.000 2.165 204 Y HA -0.210 4.341 4.550 0.002 0.000 0.286 204 Y C 1.997 177.856 175.900 -0.068 0.000 1.155 204 Y CA 1.398 59.501 58.100 0.004 0.000 1.164 204 Y CB -0.405 38.145 38.460 0.151 0.000 0.978 204 Y HN 0.018 nan 8.280 nan 0.000 0.513 205 L N -0.149 120.882 121.223 -0.319 0.000 2.131 205 L HA -0.209 4.132 4.340 0.002 0.000 0.210 205 L C 2.558 179.118 176.870 -0.517 0.000 1.092 205 L CA 1.844 56.429 54.840 -0.425 0.000 0.759 205 L CB -1.109 40.695 42.059 -0.425 0.000 0.903 205 L HN 0.422 nan 8.230 nan 0.000 0.435 206 T N -3.777 110.372 114.554 -0.676 0.000 2.951 206 T HA -0.169 4.182 4.350 0.002 0.000 0.268 206 T C 1.750 176.223 174.700 -0.378 0.000 1.073 206 T CA 0.750 62.398 62.100 -0.754 0.000 1.134 206 T CB -0.154 68.297 68.868 -0.694 0.000 0.884 206 T HN 0.375 nan 8.240 nan 0.000 0.479 207 Q N 0.550 120.182 119.800 -0.279 0.000 2.123 207 Q HA 0.142 4.483 4.340 0.002 0.000 0.199 207 Q C 2.408 178.268 176.000 -0.233 0.000 0.966 207 Q CA 0.973 56.658 55.803 -0.196 0.000 0.845 207 Q CB -0.377 28.262 28.738 -0.165 0.000 0.907 207 Q HN 0.512 nan 8.270 nan 0.000 0.439 208 L N 0.030 121.073 121.223 -0.300 0.000 2.046 208 L HA -0.203 4.138 4.340 0.002 0.000 0.208 208 L C 2.482 179.330 176.870 -0.038 0.000 1.077 208 L CA 1.043 55.799 54.840 -0.140 0.000 0.747 208 L CB -0.352 41.645 42.059 -0.105 0.000 0.896 208 L HN 0.355 nan 8.230 nan 0.000 0.432 209 M N -0.589 118.959 119.600 -0.085 0.000 2.117 209 M HA -0.214 4.267 4.480 0.002 0.000 0.262 209 M C 1.783 178.111 176.300 0.046 0.000 1.065 209 M CA 1.604 56.899 55.300 -0.009 0.000 1.114 209 M CB -0.499 32.060 32.600 -0.069 0.000 1.361 209 M HN 0.218 nan 8.290 nan 0.000 0.408 210 D N 0.003 120.420 120.400 0.029 0.000 2.144 210 D HA -0.168 4.473 4.640 0.002 0.000 0.199 210 D C 1.830 178.097 176.300 -0.055 0.000 0.984 210 D CA 1.304 55.328 54.000 0.040 0.000 0.834 210 D CB -0.188 40.633 40.800 0.036 0.000 0.955 210 D HN 0.357 nan 8.370 nan 0.000 0.465 211 E N -0.651 119.447 120.200 -0.170 0.000 2.042 211 E HA -0.103 4.248 4.350 0.002 0.000 0.189 211 E C 1.310 177.723 176.600 -0.312 0.000 0.974 211 E CA 1.010 57.198 56.400 -0.353 0.000 0.806 211 E CB -0.102 29.193 29.700 -0.674 0.000 0.769 211 E HN 0.268 nan 8.360 nan 0.000 0.451 212 Y N -0.878 119.406 120.300 -0.026 0.000 2.507 212 Y HA 0.377 4.928 4.550 0.001 0.000 0.263 212 Y C 0.485 176.375 175.900 -0.017 0.000 1.093 212 Y CA 0.120 58.206 58.100 -0.024 0.000 1.285 212 Y CB 0.696 39.137 38.460 -0.032 0.000 1.115 212 Y HN -0.073 nan 8.280 nan 0.000 0.533 213 L N 2.047 123.345 121.223 0.124 0.000 2.783 213 L HA 0.292 4.633 4.340 0.002 0.000 0.265 213 L C -1.778 175.126 176.870 0.057 0.000 1.398 213 L CA -0.900 53.982 54.840 0.071 0.000 0.802 213 L CB 1.157 43.240 42.059 0.040 0.000 1.126 213 L HN -0.138 nan 8.230 nan 0.000 0.529 214 P HA -0.128 nan 4.420 nan 0.000 0.223 214 P C 1.244 178.559 177.300 0.026 0.000 1.151 214 P CA 1.013 64.135 63.100 0.036 0.000 0.787 214 P CB 0.357 32.067 31.700 0.016 0.000 0.788 215 S N -1.421 114.290 115.700 0.019 0.000 2.562 215 S HA 0.088 4.559 4.470 0.002 0.000 0.221 215 S C 0.915 175.516 174.600 0.002 0.000 0.975 215 S CA -0.272 57.932 58.200 0.006 0.000 0.918 215 S CB -0.878 62.325 63.200 0.005 0.000 0.772 215 S HN 0.031 nan 8.310 nan 0.000 0.531 216 L N 2.627 123.858 121.223 0.013 0.000 2.357 216 L HA 0.451 4.791 4.340 0.002 0.000 0.273 216 L C 0.465 177.342 176.870 0.011 0.000 1.080 216 L CA -0.622 54.222 54.840 0.007 0.000 0.803 216 L CB 1.418 43.474 42.059 -0.006 0.000 1.174 216 L HN 0.244 nan 8.230 nan 0.000 0.443 217 T N -1.211 113.330 114.554 -0.021 0.000 2.895 217 T HA 0.635 4.986 4.350 0.002 0.000 0.283 217 T C -0.722 173.957 174.700 -0.035 0.000 1.014 217 T CA -0.624 61.414 62.100 -0.103 0.000 1.037 217 T CB 1.461 70.270 68.868 -0.099 0.000 1.006 217 T HN 0.436 nan 8.240 nan 0.000 0.468 218 Y N -0.590 119.684 120.300 -0.042 0.000 2.605 218 Y HA 0.922 5.473 4.550 0.001 0.000 0.343 218 Y C 0.043 175.874 175.900 -0.115 0.000 1.036 218 Y CA -1.400 56.640 58.100 -0.099 0.000 1.065 218 Y CB 1.220 39.655 38.460 -0.041 0.000 1.288 218 Y HN 1.034 nan 8.280 nan 0.000 0.481 219 G N 0.362 109.154 108.800 -0.013 0.000 2.975 219 G HA2 0.725 4.686 3.960 0.002 0.000 0.291 219 G HA3 0.725 4.686 3.960 0.002 0.000 0.291 219 G C -2.275 172.431 174.900 -0.324 0.000 1.334 219 G CA -1.108 43.968 45.100 -0.040 0.000 0.843 219 G HN 0.506 nan 8.290 nan 0.000 0.548 220 F N -0.792 119.305 119.950 0.244 0.000 2.613 220 F HA 0.708 5.236 4.527 0.002 0.000 0.310 220 F C -0.383 175.523 175.800 0.177 0.000 1.085 220 F CA -0.530 57.608 58.000 0.231 0.000 0.945 220 F CB 3.067 42.181 39.000 0.191 0.000 1.298 220 F HN 0.470 nan 8.300 nan 0.000 0.455 221 D N -0.748 119.850 120.400 0.330 0.000 2.738 221 D HA 0.460 5.101 4.640 0.002 0.000 0.308 221 D C -1.483 174.887 176.300 0.118 0.000 1.311 221 D CA -0.204 53.929 54.000 0.223 0.000 0.799 221 D CB 2.164 43.117 40.800 0.255 0.000 1.332 221 D HN 0.563 nan 8.370 nan 0.000 0.441 222 T N -2.143 112.421 114.554 0.016 0.000 2.907 222 T HA 0.444 4.795 4.350 0.002 0.000 0.292 222 T C 0.892 175.343 174.700 -0.416 0.000 1.043 222 T CA -0.519 61.512 62.100 -0.115 0.000 1.003 222 T CB 1.098 69.934 68.868 -0.053 0.000 1.084 222 T HN 0.425 nan 8.240 nan 0.000 0.483 223 c N 0.635 118.884 118.600 -0.585 0.000 2.492 223 c HA 0.490 5.061 4.570 0.002 0.000 0.279 223 c C 2.485 176.271 174.090 -0.507 0.000 1.335 223 c CA 1.041 56.713 56.329 -1.095 0.000 1.734 223 c CB -1.410 40.530 42.510 -0.951 0.000 2.027 223 c HN 1.350 nan 8.230 nan 0.000 0.496 224 G N -0.598 108.114 108.800 -0.147 0.000 2.175 224 G HA2 -0.217 3.744 3.960 0.002 0.000 0.244 224 G HA3 -0.217 3.744 3.960 0.002 0.000 0.244 224 G C -0.054 175.007 174.900 0.267 0.000 0.982 224 G CA 0.724 45.879 45.100 0.092 0.000 0.641 224 G HN 0.977 nan 8.290 nan 0.000 0.527 225 Y N -4.019 116.276 120.300 -0.010 0.000 2.788 225 Y HA 0.733 5.284 4.550 0.002 0.000 0.335 225 Y C -0.135 175.600 175.900 -0.274 0.000 1.287 225 Y CA -1.459 56.629 58.100 -0.020 0.000 1.068 225 Y CB 0.564 38.994 38.460 -0.049 0.000 1.340 225 Y HN 1.042 nan 8.280 nan 0.000 0.449 226 A N 0.869 123.324 122.820 -0.609 0.000 2.906 226 A HA 0.394 4.715 4.320 0.002 0.000 0.289 226 A C 0.907 178.090 177.584 -0.669 0.000 1.675 226 A CA 0.089 51.504 52.037 -1.036 0.000 1.372 226 A CB -1.654 16.809 19.000 -0.895 0.000 1.091 226 A HN 1.290 nan 8.150 nan 0.000 0.579 227 c N 0.166 118.266 118.600 -0.832 0.000 2.594 227 c HA 0.495 5.066 4.570 0.002 0.000 0.265 227 c C 1.058 174.977 174.090 -0.286 0.000 1.351 227 c CA 0.349 56.234 56.329 -0.739 0.000 1.744 227 c CB -1.456 40.437 42.510 -1.027 0.000 1.890 227 c HN 0.682 nan 8.230 nan 0.000 0.551 228 S N -0.689 114.871 115.700 -0.234 0.000 2.727 228 S HA 0.276 4.747 4.470 0.002 0.000 0.278 228 S C -0.369 174.104 174.600 -0.211 0.000 1.186 228 S CA -0.286 57.862 58.200 -0.086 0.000 0.836 228 S CB 0.775 64.075 63.200 0.165 0.000 1.186 228 S HN 0.329 nan 8.310 nan 0.000 0.499 229 D N 0.706 121.064 120.400 -0.070 0.000 2.309 229 D HA -0.086 4.555 4.640 0.002 0.000 0.212 229 D C 1.456 177.732 176.300 -0.040 0.000 0.968 229 D CA 1.584 55.467 54.000 -0.195 0.000 0.882 229 D CB -0.361 40.246 40.800 -0.321 0.000 0.918 229 D HN 0.775 nan 8.370 nan 0.000 0.503 230 H N 0.302 119.447 119.070 0.125 0.000 2.457 230 H HA 0.071 4.628 4.556 0.002 0.000 0.297 230 H C 1.960 177.422 175.328 0.224 0.000 1.092 230 H CA 1.451 57.655 56.048 0.259 0.000 1.309 230 H CB -0.251 29.620 29.762 0.182 0.000 1.382 230 H HN 0.060 nan 8.280 nan 0.000 0.535 231 A N 0.720 123.170 122.820 -0.618 0.000 2.015 231 A HA -0.135 4.186 4.320 0.002 0.000 0.219 231 A C 2.428 179.954 177.584 -0.097 0.000 1.163 231 A CA 1.354 53.185 52.037 -0.343 0.000 0.646 231 A CB -0.649 17.929 19.000 -0.704 0.000 0.806 231 A HN 0.500 nan 8.150 nan 0.000 0.448 232 S N -1.220 114.362 115.700 -0.197 0.000 2.368 232 S HA -0.171 4.300 4.470 0.002 0.000 0.224 232 S C 1.558 176.056 174.600 -0.170 0.000 1.029 232 S CA 1.267 59.307 58.200 -0.266 0.000 0.988 232 S CB -0.445 62.454 63.200 -0.502 0.000 0.838 232 S HN 0.825 nan 8.310 nan 0.000 0.462 233 W N 0.845 122.195 121.300 0.082 0.000 2.409 233 W HA -0.020 4.641 4.660 0.002 0.000 0.299 233 W C 2.484 179.152 176.519 0.249 0.000 1.203 233 W CA 0.963 58.441 57.345 0.223 0.000 1.298 233 W CB -0.595 29.001 29.460 0.226 0.000 1.127 233 W HN 0.433 nan 8.180 nan 0.000 0.528 234 H N 0.348 119.628 119.070 0.351 0.000 2.321 234 H HA -0.141 4.416 4.556 0.002 0.000 0.300 234 H C 1.676 177.093 175.328 0.149 0.000 1.087 234 H CA 2.449 58.651 56.048 0.257 0.000 1.319 234 H CB -0.466 29.459 29.762 0.272 0.000 1.379 234 H HN 0.122 nan 8.280 nan 0.000 0.501 235 N N -0.504 118.299 118.700 0.171 0.000 2.309 235 N HA -0.068 4.673 4.740 0.002 0.000 0.182 235 N C 1.522 177.006 175.510 -0.043 0.000 1.018 235 N CA 0.486 53.571 53.050 0.059 0.000 0.876 235 N CB -0.013 38.517 38.487 0.073 0.000 0.972 235 N HN 0.411 nan 8.380 nan 0.000 0.434 236 A N 0.414 123.211 122.820 -0.039 0.000 2.235 236 A HA 0.301 4.622 4.320 0.002 0.000 0.208 236 A C 1.518 178.899 177.584 -0.338 0.000 1.172 236 A CA 0.772 52.733 52.037 -0.127 0.000 0.786 236 A CB -0.294 18.691 19.000 -0.025 0.000 0.804 236 A HN 0.340 nan 8.150 nan 0.000 0.479 237 G N -2.624 106.012 108.800 -0.274 0.000 2.141 237 G HA2 -0.234 3.727 3.960 0.002 0.000 0.231 237 G HA3 -0.234 3.727 3.960 0.002 0.000 0.231 237 G C -0.215 174.525 174.900 -0.268 0.000 0.984 237 G CA 0.189 45.096 45.100 -0.322 0.000 0.660 237 G HN 0.387 nan 8.290 nan 0.000 0.525 238 Y N 0.032 120.405 120.300 0.122 0.000 2.420 238 Y HA 0.578 5.129 4.550 0.002 0.000 0.334 238 Y C -2.006 173.988 175.900 0.156 0.000 1.094 238 Y CA -2.923 55.269 58.100 0.154 0.000 1.126 238 Y CB 1.176 39.794 38.460 0.262 0.000 1.217 238 Y HN -0.074 nan 8.280 nan 0.000 0.462 239 P HA 0.264 nan 4.420 nan 0.000 0.267 239 P C -1.075 176.440 177.300 0.359 0.000 1.209 239 P CA 0.198 63.455 63.100 0.261 0.000 0.763 239 P CB 0.509 32.264 31.700 0.092 0.000 0.816 240 A N 2.787 125.920 122.820 0.522 0.000 2.469 240 A HA 0.916 5.237 4.320 0.002 0.000 0.299 240 A C -1.149 176.720 177.584 0.475 0.000 1.098 240 A CA -0.550 51.812 52.037 0.541 0.000 0.737 240 A CB 1.850 21.168 19.000 0.531 0.000 1.312 240 A HN 0.525 nan 8.150 nan 0.000 0.414 241 A N 0.672 123.654 122.820 0.269 0.000 2.594 241 A HA 0.781 5.102 4.320 0.002 0.000 0.295 241 A C -1.045 176.514 177.584 -0.042 0.000 1.071 241 A CA -0.174 51.834 52.037 -0.049 0.000 0.685 241 A CB 1.341 19.982 19.000 -0.600 0.000 1.285 241 A HN 1.587 nan 8.150 nan 0.000 0.405 242 M N 3.275 122.823 119.600 -0.087 0.000 2.098 242 M HA 0.408 4.889 4.480 0.002 0.000 0.265 242 M C -2.881 173.416 176.300 -0.004 0.000 0.940 242 M CA -1.815 53.421 55.300 -0.107 0.000 1.007 242 M CB 2.296 34.646 32.600 -0.418 0.000 1.823 242 M HN 0.433 nan 8.290 nan 0.000 0.453 243 P HA 0.233 nan 4.420 nan 0.000 0.282 243 P C -1.530 175.863 177.300 0.156 0.000 1.262 243 P CA 0.046 63.062 63.100 -0.140 0.000 0.773 243 P CB 0.555 32.123 31.700 -0.220 0.000 0.879 244 F N 2.673 122.601 119.950 -0.035 0.000 2.579 244 F HA 0.261 4.789 4.527 0.002 0.000 0.324 244 F C 1.563 177.397 175.800 0.056 0.000 1.058 244 F CA -1.267 56.706 58.000 -0.045 0.000 0.944 244 F CB 1.912 40.918 39.000 0.010 0.000 1.245 244 F HN 0.415 nan 8.300 nan 0.000 0.477 245 E N 0.665 120.382 120.200 -0.805 0.000 2.347 245 E HA 0.150 4.501 4.350 0.002 0.000 0.196 245 E C -0.169 176.418 176.600 -0.021 0.000 1.008 245 E CA 0.839 57.029 56.400 -0.350 0.000 0.852 245 E CB 0.016 29.472 29.700 -0.406 0.000 0.783 245 E HN 0.457 nan 8.360 nan 0.000 0.505 246 S N -1.006 114.574 115.700 -0.199 0.000 2.655 246 S HA 0.322 4.792 4.470 0.002 0.000 0.266 246 S C -0.961 173.788 174.600 0.248 0.000 1.149 246 S CA -1.315 56.913 58.200 0.047 0.000 0.818 246 S CB 1.113 64.344 63.200 0.052 0.000 1.130 246 S HN -0.068 nan 8.310 nan 0.000 0.476 247 K N 0.322 120.870 120.400 0.246 0.000 2.414 247 K HA 0.250 4.571 4.320 0.002 0.000 0.272 247 K C 0.681 177.556 176.600 0.458 0.000 0.993 247 K CA -0.281 56.203 56.287 0.328 0.000 0.964 247 K CB -0.127 32.503 32.500 0.216 0.000 0.925 247 K HN 0.649 nan 8.250 nan 0.000 0.487 248 F N 2.318 122.480 119.950 0.353 0.000 2.161 248 F HA -0.222 4.306 4.527 0.001 0.000 0.300 248 F C 1.911 177.851 175.800 0.232 0.000 1.089 248 F CA 1.635 59.880 58.000 0.410 0.000 1.282 248 F CB -0.091 39.063 39.000 0.257 0.000 1.010 248 F HN 0.670 nan 8.300 nan 0.000 0.485 249 N N -0.421 118.368 118.700 0.149 0.000 2.550 249 N HA -0.126 4.615 4.740 0.002 0.000 0.186 249 N C 0.268 175.692 175.510 -0.144 0.000 1.110 249 N CA 0.949 53.970 53.050 -0.048 0.000 0.912 249 N CB -0.062 38.455 38.487 0.050 0.000 0.968 249 N HN 0.261 nan 8.380 nan 0.000 0.448 250 D N -0.422 119.946 120.400 -0.053 0.000 2.431 250 D HA 0.023 4.664 4.640 0.002 0.000 0.213 250 D C 0.029 176.363 176.300 0.057 0.000 1.130 250 D CA -0.225 53.774 54.000 -0.003 0.000 0.834 250 D CB 0.023 40.865 40.800 0.070 0.000 0.985 250 D HN 0.347 nan 8.370 nan 0.000 0.504 251 Y N 0.704 121.012 120.300 0.013 0.000 2.296 251 Y HA 0.152 4.703 4.550 0.001 0.000 0.343 251 Y C 0.582 176.397 175.900 -0.142 0.000 1.292 251 Y CA -1.406 56.688 58.100 -0.011 0.000 1.490 251 Y CB -0.351 38.121 38.460 0.019 0.000 1.359 251 Y HN -0.250 nan 8.280 nan 0.000 0.599 252 N N 3.332 122.025 118.700 -0.012 0.000 2.332 252 N HA -0.046 4.695 4.740 0.002 0.000 0.274 252 N C -1.707 173.667 175.510 -0.226 0.000 1.351 252 N CA -0.830 51.833 53.050 -0.645 0.000 0.875 252 N CB 0.505 38.683 38.487 -0.514 0.000 1.140 252 N HN 0.542 nan 8.380 nan 0.000 0.489 253 P HA -0.045 nan 4.420 nan 0.000 0.233 253 P C 0.464 177.697 177.300 -0.113 0.000 1.167 253 P CA 0.745 63.742 63.100 -0.170 0.000 0.770 253 P CB 0.368 31.969 31.700 -0.165 0.000 0.837 254 R N 0.144 120.560 120.500 -0.139 0.000 2.317 254 R HA 0.215 4.556 4.340 0.002 0.000 0.208 254 R C 1.166 177.441 176.300 -0.041 0.000 0.914 254 R CA -0.336 55.715 56.100 -0.081 0.000 1.060 254 R CB -1.129 29.119 30.300 -0.087 0.000 1.015 254 R HN 0.344 nan 8.270 nan 0.000 0.498 255 I N -1.386 119.158 120.570 -0.043 0.000 2.754 255 I HA 0.010 4.181 4.170 0.002 0.000 0.285 255 I C -0.137 175.997 176.117 0.029 0.000 1.166 255 I CA 0.043 61.341 61.300 -0.004 0.000 1.417 255 I CB 0.184 38.141 38.000 -0.071 0.000 1.382 255 I HN 0.502 nan 8.210 nan 0.000 0.588 256 H N 0.773 119.855 119.070 0.019 0.000 2.862 256 H HA -0.164 4.393 4.556 0.002 0.000 0.290 256 H C -0.048 175.282 175.328 0.003 0.000 1.211 256 H CA 0.447 56.506 56.048 0.018 0.000 1.140 256 H CB -1.756 28.019 29.762 0.022 0.000 1.341 256 H HN 1.017 nan 8.280 nan 0.000 0.392 257 T N -4.262 110.352 114.554 0.100 0.000 2.838 257 T HA 0.327 4.678 4.350 0.002 0.000 0.292 257 T C 1.494 176.212 174.700 0.029 0.000 1.113 257 T CA -0.216 61.911 62.100 0.046 0.000 1.008 257 T CB 1.857 70.737 68.868 0.020 0.000 1.259 257 T HN 0.143 nan 8.240 nan 0.000 0.520 258 T N -1.177 113.384 114.554 0.013 0.000 3.007 258 T HA -0.041 4.310 4.350 0.002 0.000 0.270 258 T C 1.174 175.877 174.700 0.006 0.000 1.107 258 T CA 0.756 62.860 62.100 0.006 0.000 1.118 258 T CB -0.284 68.584 68.868 -0.001 0.000 0.889 258 T HN 0.541 nan 8.240 nan 0.000 0.506 259 Q N 1.059 120.861 119.800 0.003 0.000 2.220 259 Q HA 0.194 4.535 4.340 0.002 0.000 0.205 259 Q C -0.098 175.900 176.000 -0.004 0.000 0.865 259 Q CA 0.006 55.808 55.803 -0.002 0.000 0.960 259 Q CB 0.196 28.929 28.738 -0.009 0.000 1.097 259 Q HN 0.526 nan 8.270 nan 0.000 0.493 260 D N 2.338 122.741 120.400 0.005 0.000 2.508 260 D HA 0.026 4.667 4.640 0.002 0.000 0.224 260 D C -0.350 175.956 176.300 0.011 0.000 1.171 260 D CA 0.170 54.172 54.000 0.004 0.000 1.006 260 D CB 0.123 40.938 40.800 0.026 0.000 1.073 260 D HN 0.073 nan 8.370 nan 0.000 0.513 261 T N -0.432 114.127 114.554 0.008 0.000 2.942 261 T HA 0.244 4.595 4.350 0.002 0.000 0.289 261 T C 1.128 175.840 174.700 0.020 0.000 1.044 261 T CA -0.956 61.151 62.100 0.012 0.000 1.023 261 T CB 1.432 70.305 68.868 0.007 0.000 1.123 261 T HN 0.062 nan 8.240 nan 0.000 0.512 262 L N 1.705 122.941 121.223 0.022 0.000 2.083 262 L HA 0.130 4.471 4.340 0.002 0.000 0.209 262 L C 2.718 179.609 176.870 0.036 0.000 1.083 262 L CA 2.448 57.307 54.840 0.031 0.000 0.752 262 L CB -1.467 40.608 42.059 0.026 0.000 0.899 262 L HN 0.942 nan 8.230 nan 0.000 0.433 263 A N -0.585 122.251 122.820 0.026 0.000 1.978 263 A HA -0.210 4.111 4.320 0.002 0.000 0.220 263 A C 1.957 179.564 177.584 0.038 0.000 1.170 263 A CA 1.906 53.960 52.037 0.027 0.000 0.636 263 A CB -0.690 18.321 19.000 0.017 0.000 0.810 263 A HN 0.622 nan 8.150 nan 0.000 0.448 264 N N -0.534 118.190 118.700 0.040 0.000 2.412 264 N HA 0.002 4.743 4.740 0.002 0.000 0.184 264 N C 1.252 176.827 175.510 0.109 0.000 1.101 264 N CA 0.994 54.076 53.050 0.053 0.000 0.881 264 N CB 0.131 38.628 38.487 0.016 0.000 0.969 264 N HN 0.697 nan 8.380 nan 0.000 0.459 265 S N -0.587 115.186 115.700 0.121 0.000 4.089 265 S HA 0.206 4.677 4.470 0.002 0.000 0.191 265 S C -0.186 174.500 174.600 0.142 0.000 0.964 265 S CA -0.359 57.973 58.200 0.221 0.000 1.612 265 S CB 0.373 63.666 63.200 0.155 0.000 0.736 265 S HN -0.035 nan 8.310 nan 0.000 0.773 266 D N 2.271 122.730 120.400 0.099 0.000 2.461 266 D HA 0.514 5.154 4.640 0.002 0.000 0.240 266 D C -2.266 174.067 176.300 0.056 0.000 1.094 266 D CA -2.495 51.540 54.000 0.058 0.000 0.868 266 D CB 1.625 42.460 40.800 0.058 0.000 1.062 266 D HN 0.018 nan 8.370 nan 0.000 0.530 267 P HA -0.036 nan 4.420 nan 0.000 0.230 267 P C 1.137 178.458 177.300 0.035 0.000 1.158 267 P CA 0.796 63.919 63.100 0.037 0.000 0.769 267 P CB 0.070 31.787 31.700 0.028 0.000 0.807 268 T N -5.170 109.405 114.554 0.035 0.000 3.081 268 T HA 0.240 4.591 4.350 0.002 0.000 0.255 268 T C 1.671 176.399 174.700 0.047 0.000 1.113 268 T CA 0.719 62.840 62.100 0.035 0.000 1.082 268 T CB -1.106 67.779 68.868 0.028 0.000 0.939 268 T HN 0.201 nan 8.240 nan 0.000 0.506 269 G N 0.723 109.559 108.800 0.060 0.000 2.168 269 G HA2 -0.332 3.629 3.960 0.002 0.000 0.263 269 G HA3 -0.332 3.629 3.960 0.002 0.000 0.263 269 G C 1.119 176.072 174.900 0.089 0.000 0.977 269 G CA 0.686 45.831 45.100 0.075 0.000 0.659 269 G HN 0.581 nan 8.290 nan 0.000 0.533 270 S N -0.520 115.232 115.700 0.087 0.000 2.370 270 S HA -0.135 4.336 4.470 0.002 0.000 0.226 270 S C 1.813 176.504 174.600 0.151 0.000 1.033 270 S CA 1.796 60.052 58.200 0.093 0.000 1.011 270 S CB -0.299 62.945 63.200 0.073 0.000 0.852 270 S HN 0.737 nan 8.310 nan 0.000 0.457 271 H N 1.595 120.703 119.070 0.063 0.000 2.326 271 H HA 0.175 4.731 4.556 0.001 0.000 0.301 271 H C 2.155 177.625 175.328 0.237 0.000 1.081 271 H CA 1.459 57.578 56.048 0.118 0.000 1.334 271 H CB -0.662 29.151 29.762 0.086 0.000 1.385 271 H HN 0.312 nan 8.280 nan 0.000 0.504 272 A N 0.754 123.688 122.820 0.191 0.000 1.972 272 A HA -0.167 4.154 4.320 0.002 0.000 0.219 272 A C 2.287 179.971 177.584 0.166 0.000 1.169 272 A CA 1.648 53.781 52.037 0.159 0.000 0.635 272 A CB -0.551 18.502 19.000 0.089 0.000 0.810 272 A HN 0.484 nan 8.150 nan 0.000 0.446 273 K N 0.165 120.632 120.400 0.112 0.000 2.147 273 K HA -0.184 4.137 4.320 0.002 0.000 0.205 273 K C 1.825 178.447 176.600 0.036 0.000 1.049 273 K CA 1.631 57.961 56.287 0.072 0.000 0.936 273 K CB -0.157 32.376 32.500 0.055 0.000 0.722 273 K HN 0.505 nan 8.250 nan 0.000 0.446 274 K N -0.225 120.166 120.400 -0.014 0.000 2.026 274 K HA -0.138 4.183 4.320 0.002 0.000 0.208 274 K C 1.961 178.401 176.600 -0.267 0.000 1.048 274 K CA 1.855 58.032 56.287 -0.183 0.000 0.929 274 K CB -0.257 32.029 32.500 -0.358 0.000 0.713 274 K HN 0.090 nan 8.250 nan 0.000 0.439 275 F N 1.211 121.086 119.950 -0.125 0.000 2.234 275 F HA -0.151 4.377 4.527 0.002 0.000 0.299 275 F C 2.524 178.305 175.800 -0.033 0.000 1.087 275 F CA 1.120 59.059 58.000 -0.102 0.000 1.340 275 F CB -0.713 38.210 39.000 -0.128 0.000 1.031 275 F HN 0.007 nan 8.300 nan 0.000 0.500 276 T N -0.799 113.842 114.554 0.145 0.000 2.777 276 T HA -0.181 4.170 4.350 0.002 0.000 0.266 276 T C 1.904 176.643 174.700 0.065 0.000 1.040 276 T CA 1.210 63.374 62.100 0.106 0.000 1.141 276 T CB -0.295 68.624 68.868 0.085 0.000 0.868 276 T HN 0.306 nan 8.240 nan 0.000 0.444 277 Q N 0.146 119.961 119.800 0.025 0.000 2.084 277 Q HA -0.032 4.309 4.340 0.002 0.000 0.202 277 Q C 2.348 178.350 176.000 0.002 0.000 0.978 277 Q CA 0.959 56.764 55.803 0.003 0.000 0.844 277 Q CB -0.330 28.399 28.738 -0.015 0.000 0.898 277 Q HN 0.307 nan 8.270 nan 0.000 0.426 278 L N 0.442 121.659 121.223 -0.011 0.000 2.017 278 L HA -0.069 4.272 4.340 0.002 0.000 0.208 278 L C 2.102 179.032 176.870 0.099 0.000 1.073 278 L CA 2.278 57.127 54.840 0.015 0.000 0.745 278 L CB -1.036 40.990 42.059 -0.055 0.000 0.894 278 L HN 0.169 nan 8.230 nan 0.000 0.432 279 G N -0.505 108.370 108.800 0.124 0.000 2.440 279 G HA2 -0.296 3.665 3.960 0.002 0.000 0.218 279 G HA3 -0.296 3.665 3.960 0.002 0.000 0.218 279 G C 1.590 176.633 174.900 0.238 0.000 1.154 279 G CA 1.027 46.255 45.100 0.213 0.000 0.767 279 G HN 0.419 nan 8.290 nan 0.000 0.552 280 L N 1.308 122.606 121.223 0.125 0.000 2.027 280 L HA 0.190 4.531 4.340 0.002 0.000 0.206 280 L C 3.104 179.975 176.870 0.002 0.000 1.074 280 L CA 2.186 57.060 54.840 0.058 0.000 0.745 280 L CB -0.780 41.292 42.059 0.021 0.000 0.898 280 L HN 0.228 nan 8.230 nan 0.000 0.433 281 A N -1.156 121.650 122.820 -0.023 0.000 1.908 281 A HA -0.321 4.000 4.320 0.002 0.000 0.218 281 A C 2.318 179.937 177.584 0.059 0.000 1.181 281 A CA 2.073 54.048 52.037 -0.103 0.000 0.627 281 A CB -1.313 17.633 19.000 -0.091 0.000 0.818 281 A HN 0.693 nan 8.150 nan 0.000 0.445 282 Y N 0.628 120.958 120.300 0.049 0.000 2.145 282 Y HA -0.076 4.475 4.550 0.001 0.000 0.286 282 Y C 2.603 178.574 175.900 0.117 0.000 1.145 282 Y CA 1.346 59.533 58.100 0.146 0.000 1.148 282 Y CB -0.767 37.804 38.460 0.185 0.000 0.981 282 Y HN 0.292 nan 8.280 nan 0.000 0.507 283 A N 0.641 123.395 122.820 -0.110 0.000 1.908 283 A HA -0.164 4.157 4.320 0.002 0.000 0.218 283 A C 2.340 179.835 177.584 -0.148 0.000 1.181 283 A CA 2.145 54.048 52.037 -0.223 0.000 0.627 283 A CB -1.153 17.831 19.000 -0.027 0.000 0.818 283 A HN 0.599 nan 8.150 nan 0.000 0.445 284 I N -0.784 119.682 120.570 -0.173 0.000 2.193 284 I HA -0.173 3.998 4.170 0.002 0.000 0.240 284 I C 2.583 178.700 176.117 0.000 0.000 1.084 284 I CA 1.171 62.366 61.300 -0.175 0.000 1.365 284 I CB -0.411 37.401 38.000 -0.313 0.000 1.064 284 I HN 0.282 nan 8.210 nan 0.000 0.410 285 E N 0.589 120.793 120.200 0.006 0.000 2.031 285 E HA -0.198 4.153 4.350 0.002 0.000 0.193 285 E C 2.231 178.869 176.600 0.062 0.000 0.994 285 E CA 1.374 57.829 56.400 0.092 0.000 0.800 285 E CB -0.236 29.598 29.700 0.222 0.000 0.752 285 E HN 0.375 nan 8.360 nan 0.000 0.447 286 M N -0.288 119.302 119.600 -0.018 0.000 2.319 286 M HA -0.013 4.468 4.480 0.002 0.000 0.265 286 M C 2.174 178.392 176.300 -0.138 0.000 1.068 286 M CA 1.016 56.242 55.300 -0.124 0.000 1.118 286 M CB -0.944 31.473 32.600 -0.304 0.000 1.395 286 M HN 0.088 nan 8.290 nan 0.000 0.435 287 G N -1.282 107.467 108.800 -0.086 0.000 2.623 287 G HA2 -0.045 3.916 3.960 0.002 0.000 0.214 287 G HA3 -0.045 3.916 3.960 0.002 0.000 0.214 287 G C 1.498 176.404 174.900 0.009 0.000 1.138 287 G CA 0.359 45.448 45.100 -0.018 0.000 0.794 287 G HN 0.455 nan 8.290 nan 0.000 0.535 288 S N -0.123 115.609 115.700 0.052 0.000 2.556 288 S HA 0.563 5.034 4.470 0.002 0.000 0.216 288 S C 1.030 175.620 174.600 -0.016 0.000 0.970 288 S CA 0.115 58.332 58.200 0.028 0.000 0.912 288 S CB 0.501 63.751 63.200 0.084 0.000 0.790 288 S HN 0.569 nan 8.310 nan 0.000 0.504 289 A N 1.761 124.562 122.820 -0.032 0.000 2.281 289 A HA 0.795 5.116 4.320 0.002 0.000 0.329 289 A C 0.334 177.876 177.584 -0.069 0.000 1.122 289 A CA -0.476 51.535 52.037 -0.042 0.000 0.850 289 A CB 0.819 19.794 19.000 -0.041 0.000 1.207 289 A HN 0.305 nan 8.150 nan 0.000 0.495 290 T N -2.741 111.773 114.554 -0.065 0.000 2.787 290 T HA 0.771 5.122 4.350 0.002 0.000 0.297 290 T C 0.323 174.987 174.700 -0.060 0.000 1.221 290 T CA 0.144 62.199 62.100 -0.074 0.000 1.006 290 T CB 0.873 69.697 68.868 -0.073 0.000 1.328 290 T HN 2.668 nan 8.240 nan 0.000 0.509 291 G N 0.000 108.767 108.800 -0.055 0.000 5.446 291 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 291 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 291 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925