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 2cx9_1_D DATA FIRST_RESID 3 DATA SEQUENCE LWFEEGAEER QVLGPFREFL KAEVAPGAAE RDRTGAFPWD LVRKLAEFGV DATA SEQUENCE FGALVPEAYG GAGLSTRLFA RMVEAIAYYD GALALTVASH NSLATGHILL DATA SEQUENCE AGSEAQKEAF LPKLASGEAL GAWGLTEPGS GSDAAALKTK AEKVEGGWRL DATA SEQUENCE NGTKQFITQG SVAGVYVVMA RTDPPPSPER KHQGISAFAF FRPERGLKVG DATA SEQUENCE RKEEKLGLTA SDTAQLILED LFVPEEALLG ERGKGFYDVL RVLDGGRIGI DATA SEQUENCE AAMAVGLGQA ALDYALAYAK GREAFGRPIA EFEGVSFKLA EAATELEAAR DATA SEQUENCE LLYLKAAELK DAGRPFTLEA AQAKLFASEA AVKACDEAIQ ILGGYGYVKD DATA SEQUENCE YPVERYWRDA RLTRIGEGTS EILKLVIARR LLEAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.574 176.870 -0.494 0.000 1.165 3 L CA 0.000 54.593 54.840 -0.412 0.000 0.813 3 L CB 0.000 41.639 42.059 -0.700 0.000 0.961 4 W N 3.618 124.638 121.300 -0.467 0.000 2.283 4 W HA -0.352 4.310 4.660 0.004 0.000 0.335 4 W C 2.100 178.457 176.519 -0.270 0.000 1.313 4 W CA 2.819 59.994 57.345 -0.283 0.000 1.263 4 W CB -0.342 29.046 29.460 -0.119 0.000 1.141 4 W HN 0.602 nan 8.180 nan 0.000 0.468 5 F N 0.380 120.346 119.950 0.027 0.000 2.583 5 F HA 0.117 4.646 4.527 0.003 0.000 0.297 5 F C 0.775 176.409 175.800 -0.276 0.000 1.131 5 F CA 0.671 58.500 58.000 -0.285 0.000 1.467 5 F CB -1.330 37.706 39.000 0.061 0.000 1.097 5 F HN -0.075 nan 8.300 nan 0.000 0.586 6 E N 0.789 120.754 120.200 -0.391 0.000 2.239 6 E HA 0.219 4.571 4.350 0.004 0.000 0.261 6 E C -0.380 176.088 176.600 -0.221 0.000 1.016 6 E CA -0.917 55.357 56.400 -0.209 0.000 0.882 6 E CB 0.874 30.443 29.700 -0.217 0.000 1.190 6 E HN 0.277 nan 8.360 nan 0.000 0.415 7 E N 0.795 120.912 120.200 -0.138 0.000 2.257 7 E HA 0.178 4.530 4.350 0.004 0.000 0.278 7 E C 0.096 176.629 176.600 -0.110 0.000 1.049 7 E CA -0.373 55.955 56.400 -0.119 0.000 0.876 7 E CB 0.825 30.482 29.700 -0.071 0.000 1.035 7 E HN 0.509 nan 8.360 nan 0.000 0.419 8 G N 1.705 110.437 108.800 -0.113 0.000 2.616 8 G HA2 0.236 4.198 3.960 0.004 0.000 0.268 8 G HA3 0.236 4.198 3.960 0.004 0.000 0.268 8 G C 0.991 175.857 174.900 -0.056 0.000 1.213 8 G CA 0.056 45.104 45.100 -0.087 0.000 0.926 8 G HN 0.572 nan 8.290 nan 0.000 0.523 9 A N -0.346 122.449 122.820 -0.043 0.000 1.892 9 A HA -0.116 4.206 4.320 0.004 0.000 0.218 9 A C 2.083 179.655 177.584 -0.020 0.000 1.188 9 A CA 2.160 54.181 52.037 -0.027 0.000 0.631 9 A CB -0.570 18.417 19.000 -0.021 0.000 0.822 9 A HN 0.756 nan 8.150 nan 0.000 0.447 10 E N -0.443 119.743 120.200 -0.022 0.000 2.150 10 E HA -0.183 4.169 4.350 0.004 0.000 0.193 10 E C 1.977 178.566 176.600 -0.018 0.000 0.985 10 E CA 1.219 57.609 56.400 -0.017 0.000 0.814 10 E CB -0.191 29.498 29.700 -0.018 0.000 0.752 10 E HN 0.760 nan 8.360 nan 0.000 0.466 11 E N 0.767 120.949 120.200 -0.030 0.000 2.072 11 E HA -0.102 4.250 4.350 0.004 0.000 0.190 11 E C 2.119 178.709 176.600 -0.017 0.000 0.982 11 E CA 0.510 56.890 56.400 -0.033 0.000 0.803 11 E CB -0.015 29.652 29.700 -0.056 0.000 0.755 11 E HN 0.165 nan 8.360 nan 0.000 0.453 12 R N 0.858 121.349 120.500 -0.015 0.000 2.148 12 R HA -0.107 4.236 4.340 0.004 0.000 0.227 12 R C 2.310 178.622 176.300 0.021 0.000 1.103 12 R CA 0.903 57.003 56.100 0.001 0.000 0.983 12 R CB -0.148 30.148 30.300 -0.007 0.000 0.874 12 R HN 0.263 nan 8.270 nan 0.000 0.451 13 Q N 0.131 119.941 119.800 0.017 0.000 2.124 13 Q HA -0.117 4.225 4.340 0.004 0.000 0.202 13 Q C 2.136 178.170 176.000 0.057 0.000 0.977 13 Q CA 1.450 57.272 55.803 0.031 0.000 0.850 13 Q CB 0.107 28.857 28.738 0.019 0.000 0.901 13 Q HN 0.194 nan 8.270 nan 0.000 0.429 14 V N 0.608 120.550 119.914 0.047 0.000 2.379 14 V HA -0.172 3.950 4.120 0.004 0.000 0.243 14 V C 2.113 178.272 176.094 0.108 0.000 1.035 14 V CA 1.127 63.468 62.300 0.067 0.000 1.035 14 V CB -0.372 31.451 31.823 -0.000 0.000 0.673 14 V HN 0.303 nan 8.190 nan 0.000 0.457 15 L N 0.570 121.839 121.223 0.077 0.000 2.141 15 L HA -0.034 4.308 4.340 0.004 0.000 0.209 15 L C 2.629 179.587 176.870 0.146 0.000 1.094 15 L CA 1.551 56.467 54.840 0.127 0.000 0.763 15 L CB -1.185 40.914 42.059 0.067 0.000 0.908 15 L HN 0.474 nan 8.230 nan 0.000 0.437 16 G N 1.064 109.927 108.800 0.105 0.000 2.511 16 G HA2 -0.209 3.753 3.960 0.004 0.000 0.216 16 G HA3 -0.209 3.753 3.960 0.004 0.000 0.216 16 G C -0.702 174.277 174.900 0.130 0.000 1.218 16 G CA 0.800 45.956 45.100 0.092 0.000 0.788 16 G HN 0.307 nan 8.290 nan 0.000 0.560 17 P HA -0.030 nan 4.420 nan 0.000 0.218 17 P C 1.475 178.971 177.300 0.326 0.000 1.149 17 P CA 0.411 63.662 63.100 0.251 0.000 0.817 17 P CB -0.058 31.813 31.700 0.284 0.000 0.785 18 F N 0.795 120.788 119.950 0.072 0.000 2.146 18 F HA -0.114 4.416 4.527 0.005 0.000 0.298 18 F C 2.143 177.907 175.800 -0.061 0.000 1.096 18 F CA 1.454 59.335 58.000 -0.198 0.000 1.275 18 F CB -0.456 38.396 39.000 -0.246 0.000 1.008 18 F HN -0.267 nan 8.300 nan 0.000 0.480 19 R N 0.166 120.672 120.500 0.011 0.000 2.096 19 R HA -0.136 4.206 4.340 0.004 0.000 0.235 19 R C 2.147 178.382 176.300 -0.108 0.000 1.127 19 R CA 1.644 57.700 56.100 -0.072 0.000 0.968 19 R CB -0.409 29.900 30.300 0.014 0.000 0.861 19 R HN 0.403 nan 8.270 nan 0.000 0.440 20 E N -0.100 120.094 120.200 -0.011 0.000 2.077 20 E HA -0.213 4.139 4.350 0.004 0.000 0.193 20 E C 1.677 178.255 176.600 -0.037 0.000 0.989 20 E CA 1.132 57.529 56.400 -0.006 0.000 0.800 20 E CB -0.164 29.578 29.700 0.070 0.000 0.746 20 E HN 0.245 nan 8.360 nan 0.000 0.452 21 F N 1.761 121.631 119.950 -0.134 0.000 2.102 21 F HA -0.175 4.354 4.527 0.005 0.000 0.298 21 F C 1.904 177.521 175.800 -0.306 0.000 1.105 21 F CA 1.298 59.210 58.000 -0.146 0.000 1.239 21 F CB -0.272 38.655 39.000 -0.121 0.000 0.991 21 F HN -0.106 nan 8.300 nan 0.000 0.474 22 L N 0.310 121.136 121.223 -0.661 0.000 2.012 22 L HA -0.254 4.088 4.340 0.004 0.000 0.210 22 L C 2.510 178.821 176.870 -0.931 0.000 1.073 22 L CA 1.844 56.175 54.840 -0.848 0.000 0.748 22 L CB -0.858 40.811 42.059 -0.650 0.000 0.891 22 L HN 0.111 nan 8.230 nan 0.000 0.431 23 K N 0.106 120.022 120.400 -0.807 0.000 2.026 23 K HA -0.152 4.170 4.320 0.004 0.000 0.208 23 K C 2.236 178.577 176.600 -0.432 0.000 1.048 23 K CA 1.512 57.393 56.287 -0.677 0.000 0.929 23 K CB -0.287 32.010 32.500 -0.338 0.000 0.713 23 K HN 0.300 nan 8.250 nan 0.000 0.439 24 A N 1.320 123.925 122.820 -0.359 0.000 1.897 24 A HA -0.116 4.206 4.320 0.004 0.000 0.215 24 A C 1.870 179.274 177.584 -0.299 0.000 1.181 24 A CA 1.234 53.119 52.037 -0.253 0.000 0.620 24 A CB -0.044 18.865 19.000 -0.151 0.000 0.821 24 A HN 0.133 nan 8.150 nan 0.000 0.443 25 E N -0.757 119.141 120.200 -0.502 0.000 2.201 25 E HA 0.065 4.418 4.350 0.004 0.000 0.193 25 E C 2.048 178.384 176.600 -0.440 0.000 0.957 25 E CA 0.908 57.016 56.400 -0.487 0.000 0.858 25 E CB -0.078 29.196 29.700 -0.709 0.000 0.816 25 E HN 0.367 nan 8.360 nan 0.000 0.475 26 V N 1.357 120.939 119.914 -0.553 0.000 2.492 26 V HA 0.031 4.153 4.120 0.004 0.000 0.241 26 V C 2.376 178.335 176.094 -0.224 0.000 1.041 26 V CA 1.308 63.396 62.300 -0.353 0.000 1.057 26 V CB -0.535 31.077 31.823 -0.352 0.000 0.711 26 V HN 0.165 nan 8.190 nan 0.000 0.468 27 A N 1.653 124.302 122.820 -0.285 0.000 1.892 27 A HA -0.152 4.171 4.320 0.004 0.000 0.218 27 A C 0.880 178.429 177.584 -0.059 0.000 1.188 27 A CA 2.265 54.240 52.037 -0.104 0.000 0.631 27 A CB -2.052 16.857 19.000 -0.151 0.000 0.822 27 A HN 0.582 nan 8.150 nan 0.000 0.447 28 P HA -0.134 nan 4.420 nan 0.000 0.216 28 P C 1.379 178.645 177.300 -0.057 0.000 1.150 28 P CA 1.983 65.043 63.100 -0.067 0.000 0.843 28 P CB -0.458 31.194 31.700 -0.080 0.000 0.787 29 G N -0.920 107.838 108.800 -0.068 0.000 3.088 29 G HA2 0.220 4.182 3.960 0.004 0.000 0.217 29 G HA3 0.220 4.182 3.960 0.004 0.000 0.217 29 G C 1.627 176.498 174.900 -0.049 0.000 1.159 29 G CA 0.546 45.613 45.100 -0.056 0.000 0.760 29 G HN 0.337 nan 8.290 nan 0.000 0.550 30 A N 1.605 124.401 122.820 -0.041 0.000 1.873 30 A HA 0.104 4.426 4.320 0.004 0.000 0.218 30 A C 2.803 180.361 177.584 -0.043 0.000 1.193 30 A CA 2.432 54.451 52.037 -0.030 0.000 0.629 30 A CB -0.895 18.110 19.000 0.008 0.000 0.826 30 A HN 0.751 nan 8.150 nan 0.000 0.447 31 A N -0.586 122.200 122.820 -0.056 0.000 1.883 31 A HA -0.222 4.101 4.320 0.004 0.000 0.217 31 A C 2.078 179.626 177.584 -0.059 0.000 1.186 31 A CA 1.984 53.976 52.037 -0.075 0.000 0.624 31 A CB -0.647 18.299 19.000 -0.091 0.000 0.822 31 A HN 0.710 nan 8.150 nan 0.000 0.444 32 E N -0.374 119.797 120.200 -0.048 0.000 2.077 32 E HA -0.217 4.135 4.350 0.004 0.000 0.193 32 E C 2.234 178.816 176.600 -0.030 0.000 0.989 32 E CA 1.106 57.484 56.400 -0.037 0.000 0.800 32 E CB -0.121 29.560 29.700 -0.031 0.000 0.746 32 E HN 0.587 nan 8.360 nan 0.000 0.452 33 R N 0.251 120.731 120.500 -0.033 0.000 2.120 33 R HA -0.144 4.199 4.340 0.004 0.000 0.234 33 R C 2.034 178.320 176.300 -0.023 0.000 1.123 33 R CA 1.472 57.555 56.100 -0.028 0.000 0.975 33 R CB -0.253 30.021 30.300 -0.043 0.000 0.866 33 R HN 0.263 nan 8.270 nan 0.000 0.446 34 D N 0.372 120.753 120.400 -0.032 0.000 2.219 34 D HA -0.123 4.519 4.640 0.004 0.000 0.205 34 D C 1.749 178.034 176.300 -0.026 0.000 0.970 34 D CA 1.086 55.067 54.000 -0.032 0.000 0.851 34 D CB 0.246 41.017 40.800 -0.048 0.000 0.943 34 D HN 0.089 nan 8.370 nan 0.000 0.488 35 R N -0.976 119.508 120.500 -0.027 0.000 2.112 35 R HA 0.046 4.388 4.340 0.004 0.000 0.216 35 R C 2.320 178.616 176.300 -0.007 0.000 1.080 35 R CA 1.513 57.600 56.100 -0.021 0.000 0.996 35 R CB -0.152 30.132 30.300 -0.027 0.000 0.902 35 R HN 0.322 nan 8.270 nan 0.000 0.449 36 T N -3.447 111.106 114.554 -0.001 0.000 3.031 36 T HA 0.130 4.482 4.350 0.004 0.000 0.254 36 T C 1.568 176.283 174.700 0.025 0.000 1.060 36 T CA 0.791 62.898 62.100 0.013 0.000 1.135 36 T CB 0.408 69.286 68.868 0.017 0.000 0.896 36 T HN 0.354 nan 8.240 nan 0.000 0.472 37 G N 1.719 110.532 108.800 0.023 0.000 2.162 37 G HA2 -0.072 3.890 3.960 0.004 0.000 0.260 37 G HA3 -0.072 3.890 3.960 0.004 0.000 0.260 37 G C 0.276 175.216 174.900 0.066 0.000 0.976 37 G CA 0.034 45.157 45.100 0.039 0.000 0.655 37 G HN 1.275 nan 8.290 nan 0.000 0.533 38 A N 0.151 123.007 122.820 0.058 0.000 2.444 38 A HA 0.564 4.886 4.320 0.004 0.000 0.273 38 A C 0.253 177.887 177.584 0.084 0.000 1.136 38 A CA -0.272 51.819 52.037 0.089 0.000 0.799 38 A CB -0.027 19.018 19.000 0.074 0.000 1.081 38 A HN 1.228 nan 8.150 nan 0.000 0.509 39 F N 6.213 126.129 119.950 -0.057 0.000 2.590 39 F HA 0.225 4.754 4.527 0.004 0.000 0.389 39 F C -1.343 174.327 175.800 -0.216 0.000 1.049 39 F CA -1.463 56.415 58.000 -0.202 0.000 1.199 39 F CB 0.713 39.500 39.000 -0.355 0.000 1.058 39 F HN 0.439 nan 8.300 nan 0.000 0.556 40 P HA 0.009 nan 4.420 nan 0.000 0.238 40 P C 0.181 177.243 177.300 -0.397 0.000 1.794 40 P CA 0.034 62.901 63.100 -0.389 0.000 1.088 40 P CB -0.273 31.241 31.700 -0.309 0.000 1.923 41 W N 1.586 122.836 121.300 -0.083 0.000 2.342 41 W HA -0.185 4.477 4.660 0.004 0.000 0.297 41 W C 2.075 178.586 176.519 -0.013 0.000 1.213 41 W CA 1.316 58.667 57.345 0.011 0.000 1.251 41 W CB -0.595 28.936 29.460 0.118 0.000 1.136 41 W HN 0.256 nan 8.180 nan 0.000 0.526 42 D N 0.080 120.610 120.400 0.216 0.000 2.144 42 D HA -0.174 4.468 4.640 0.004 0.000 0.199 42 D C 1.995 178.379 176.300 0.138 0.000 0.984 42 D CA 1.380 55.473 54.000 0.154 0.000 0.834 42 D CB -0.271 40.599 40.800 0.116 0.000 0.955 42 D HN 0.079 nan 8.370 nan 0.000 0.465 43 L N -0.460 120.815 121.223 0.086 0.000 2.109 43 L HA -0.076 4.266 4.340 0.004 0.000 0.207 43 L C 2.517 179.485 176.870 0.162 0.000 1.086 43 L CA 0.305 55.226 54.840 0.134 0.000 0.760 43 L CB -0.275 41.800 42.059 0.027 0.000 0.910 43 L HN 0.040 nan 8.230 nan 0.000 0.437 44 V N 0.169 120.100 119.914 0.027 0.000 2.287 44 V HA -0.329 3.793 4.120 0.004 0.000 0.248 44 V C 2.710 178.794 176.094 -0.017 0.000 1.053 44 V CA 2.086 64.362 62.300 -0.040 0.000 1.027 44 V CB -0.617 31.073 31.823 -0.223 0.000 0.646 44 V HN 0.468 nan 8.190 nan 0.000 0.447 45 R N 0.102 120.639 120.500 0.061 0.000 2.073 45 R HA -0.193 4.149 4.340 0.004 0.000 0.234 45 R C 2.396 178.762 176.300 0.110 0.000 1.134 45 R CA 1.836 57.978 56.100 0.070 0.000 0.952 45 R CB -0.203 30.157 30.300 0.100 0.000 0.850 45 R HN 0.457 nan 8.270 nan 0.000 0.433 46 K N 0.216 120.720 120.400 0.173 0.000 2.097 46 K HA -0.112 4.211 4.320 0.004 0.000 0.206 46 K C 2.154 178.846 176.600 0.154 0.000 1.049 46 K CA 1.375 57.767 56.287 0.176 0.000 0.933 46 K CB -0.110 32.623 32.500 0.387 0.000 0.717 46 K HN 0.212 nan 8.250 nan 0.000 0.442 47 L N 0.468 121.879 121.223 0.314 0.000 2.046 47 L HA -0.170 4.172 4.340 0.004 0.000 0.208 47 L C 2.529 179.690 176.870 0.486 0.000 1.077 47 L CA 1.095 56.200 54.840 0.442 0.000 0.747 47 L CB -0.543 41.864 42.059 0.581 0.000 0.896 47 L HN 0.192 nan 8.230 nan 0.000 0.432 48 A N -0.157 122.917 122.820 0.424 0.000 2.024 48 A HA -0.230 4.092 4.320 0.004 0.000 0.220 48 A C 2.087 179.788 177.584 0.195 0.000 1.164 48 A CA 1.625 53.874 52.037 0.355 0.000 0.643 48 A CB -0.464 18.610 19.000 0.123 0.000 0.806 48 A HN 0.515 nan 8.150 nan 0.000 0.451 49 E N -1.342 118.921 120.200 0.106 0.000 2.265 49 E HA -0.140 4.212 4.350 0.004 0.000 0.196 49 E C 0.843 177.353 176.600 -0.150 0.000 0.996 49 E CA 0.862 57.223 56.400 -0.066 0.000 0.832 49 E CB -0.226 29.358 29.700 -0.192 0.000 0.756 49 E HN 0.782 nan 8.360 nan 0.000 0.491 50 F N -0.212 119.728 119.950 -0.017 0.000 2.797 50 F HA 0.196 4.725 4.527 0.004 0.000 0.302 50 F C 1.683 177.458 175.800 -0.042 0.000 1.130 50 F CA 0.567 58.544 58.000 -0.040 0.000 1.387 50 F CB 0.661 39.639 39.000 -0.037 0.000 1.107 50 F HN 0.053 nan 8.300 nan 0.000 0.577 51 G N -0.204 108.690 108.800 0.157 0.000 2.159 51 G HA2 -0.308 3.654 3.960 0.004 0.000 0.256 51 G HA3 -0.308 3.654 3.960 0.004 0.000 0.256 51 G C 1.134 176.099 174.900 0.109 0.000 0.977 51 G CA 0.445 45.612 45.100 0.111 0.000 0.652 51 G HN 0.205 nan 8.290 nan 0.000 0.531 52 V N -0.502 119.497 119.914 0.141 0.000 2.453 52 V HA -0.122 4.000 4.120 0.004 0.000 0.252 52 V C 2.199 178.228 176.094 -0.108 0.000 1.068 52 V CA 2.401 64.717 62.300 0.025 0.000 1.070 52 V CB -0.529 31.322 31.823 0.046 0.000 0.664 52 V HN 0.430 nan 8.190 nan 0.000 0.461 53 F N 0.184 120.182 119.950 0.080 0.000 2.797 53 F HA 0.370 4.899 4.527 0.003 0.000 0.302 53 F C 1.662 177.557 175.800 0.159 0.000 1.130 53 F CA 0.723 58.767 58.000 0.074 0.000 1.387 53 F CB 0.215 39.158 39.000 -0.095 0.000 1.107 53 F HN 0.177 nan 8.300 nan 0.000 0.577 54 G N -1.139 107.748 108.800 0.145 0.000 4.773 54 G HA2 0.372 4.334 3.960 0.004 0.000 0.269 54 G HA3 0.372 4.334 3.960 0.004 0.000 0.269 54 G C 1.280 176.147 174.900 -0.056 0.000 0.992 54 G CA 0.314 45.453 45.100 0.064 0.000 0.775 54 G HN 0.218 nan 8.290 nan 0.000 0.471 55 A N 0.553 123.279 122.820 -0.156 0.000 1.903 55 A HA -0.058 4.264 4.320 0.004 0.000 0.219 55 A C 2.055 179.497 177.584 -0.236 0.000 1.191 55 A CA 1.404 53.317 52.037 -0.207 0.000 0.638 55 A CB -0.264 18.562 19.000 -0.291 0.000 0.823 55 A HN 0.448 nan 8.150 nan 0.000 0.451 56 L N -0.494 120.516 121.223 -0.356 0.000 2.567 56 L HA 0.115 4.457 4.340 0.004 0.000 0.225 56 L C 0.073 176.857 176.870 -0.143 0.000 1.119 56 L CA -0.431 54.258 54.840 -0.253 0.000 0.871 56 L CB 0.107 41.965 42.059 -0.335 0.000 1.036 56 L HN 0.063 nan 8.230 nan 0.000 0.459 57 V N 1.559 121.405 119.914 -0.113 0.000 2.637 57 V HA 0.108 4.231 4.120 0.004 0.000 0.296 57 V C -1.953 174.163 176.094 0.036 0.000 1.046 57 V CA -1.180 61.096 62.300 -0.039 0.000 1.066 57 V CB 0.627 32.447 31.823 -0.006 0.000 0.968 57 V HN -0.008 nan 8.190 nan 0.000 0.483 58 P HA 0.116 nan 4.420 nan 0.000 0.269 58 P C 0.723 178.106 177.300 0.138 0.000 1.209 58 P CA -0.099 63.090 63.100 0.147 0.000 0.776 58 P CB 0.529 32.383 31.700 0.256 0.000 0.876 59 E N 2.157 122.395 120.200 0.063 0.000 2.171 59 E HA -0.257 4.095 4.350 0.004 0.000 0.197 59 E C 1.876 178.483 176.600 0.012 0.000 0.997 59 E CA 1.471 57.893 56.400 0.036 0.000 0.810 59 E CB -0.387 29.319 29.700 0.010 0.000 0.738 59 E HN 0.502 nan 8.360 nan 0.000 0.467 60 A N 0.956 123.755 122.820 -0.035 0.000 1.917 60 A HA -0.198 4.124 4.320 0.004 0.000 0.219 60 A C 1.466 178.904 177.584 -0.244 0.000 1.182 60 A CA 1.403 53.325 52.037 -0.191 0.000 0.633 60 A CB -0.742 18.050 19.000 -0.347 0.000 0.819 60 A HN 0.322 nan 8.150 nan 0.000 0.448 61 Y N -0.854 119.456 120.300 0.016 0.000 2.470 61 Y HA 0.390 4.943 4.550 0.003 0.000 0.284 61 Y C 1.692 177.611 175.900 0.033 0.000 1.188 61 Y CA 0.253 58.369 58.100 0.026 0.000 1.269 61 Y CB -0.133 38.344 38.460 0.029 0.000 1.094 61 Y HN 0.455 nan 8.280 nan 0.000 0.518 62 G N -0.383 108.492 108.800 0.125 0.000 2.141 62 G HA2 -0.216 3.747 3.960 0.004 0.000 0.242 62 G HA3 -0.216 3.747 3.960 0.004 0.000 0.242 62 G C 0.654 175.612 174.900 0.097 0.000 0.982 62 G CA -0.145 45.013 45.100 0.096 0.000 0.662 62 G HN 0.732 nan 8.290 nan 0.000 0.527 63 G N -1.235 107.628 108.800 0.105 0.000 2.543 63 G HA2 0.705 4.667 3.960 0.004 0.000 0.290 63 G HA3 0.705 4.667 3.960 0.004 0.000 0.290 63 G C 1.139 176.066 174.900 0.045 0.000 1.310 63 G CA 0.478 45.622 45.100 0.074 0.000 1.025 63 G HN 1.232 nan 8.290 nan 0.000 0.502 64 A N -1.449 121.384 122.820 0.022 0.000 2.132 64 A HA 0.441 4.763 4.320 0.004 0.000 0.213 64 A C 1.946 179.529 177.584 -0.001 0.000 1.154 64 A CA 1.307 53.350 52.037 0.009 0.000 0.753 64 A CB -0.621 18.380 19.000 0.002 0.000 0.826 64 A HN 2.351 nan 8.150 nan 0.000 0.469 65 G N -0.136 108.661 108.800 -0.005 0.000 2.356 65 G HA2 -0.229 3.733 3.960 0.004 0.000 0.296 65 G HA3 -0.229 3.733 3.960 0.004 0.000 0.296 65 G C 0.015 174.905 174.900 -0.016 0.000 1.022 65 G CA 0.707 45.803 45.100 -0.006 0.000 0.961 65 G HN 0.505 nan 8.290 nan 0.000 0.510 66 L N -0.025 121.181 121.223 -0.029 0.000 2.400 66 L HA 0.675 5.017 4.340 0.004 0.000 0.264 66 L C 1.369 178.227 176.870 -0.019 0.000 1.061 66 L CA -0.525 54.303 54.840 -0.020 0.000 0.799 66 L CB 1.231 43.282 42.059 -0.012 0.000 1.240 66 L HN 0.388 nan 8.230 nan 0.000 0.461 67 S N -1.426 114.270 115.700 -0.007 0.000 2.603 67 S HA 0.120 4.592 4.470 0.004 0.000 0.268 67 S C 0.870 175.484 174.600 0.024 0.000 1.317 67 S CA -0.489 57.708 58.200 -0.005 0.000 1.012 67 S CB 1.266 64.462 63.200 -0.007 0.000 0.926 67 S HN 0.617 nan 8.310 nan 0.000 0.539 68 T N 1.699 116.261 114.554 0.013 0.000 2.833 68 T HA -0.126 4.226 4.350 0.004 0.000 0.269 68 T C 1.995 176.747 174.700 0.086 0.000 1.054 68 T CA 1.692 63.829 62.100 0.062 0.000 1.135 68 T CB -0.380 68.482 68.868 -0.010 0.000 0.869 68 T HN 0.825 nan 8.240 nan 0.000 0.466 69 R N 0.797 121.324 120.500 0.044 0.000 2.092 69 R HA 0.062 4.405 4.340 0.004 0.000 0.231 69 R C 2.315 178.633 176.300 0.030 0.000 1.119 69 R CA 0.912 57.039 56.100 0.045 0.000 0.970 69 R CB -0.797 29.490 30.300 -0.022 0.000 0.864 69 R HN 0.257 nan 8.270 nan 0.000 0.440 70 L N 0.782 122.014 121.223 0.016 0.000 2.056 70 L HA -0.039 4.303 4.340 0.004 0.000 0.207 70 L C 2.161 179.037 176.870 0.010 0.000 1.078 70 L CA 1.399 56.237 54.840 -0.003 0.000 0.749 70 L CB -0.753 41.300 42.059 -0.011 0.000 0.901 70 L HN 0.183 nan 8.230 nan 0.000 0.433 71 F N 0.670 120.560 119.950 -0.099 0.000 2.134 71 F HA -0.155 4.375 4.527 0.004 0.000 0.299 71 F C 2.275 177.999 175.800 -0.128 0.000 1.097 71 F CA 1.504 59.428 58.000 -0.127 0.000 1.264 71 F CB -0.920 38.010 39.000 -0.118 0.000 1.001 71 F HN 0.148 nan 8.300 nan 0.000 0.479 72 A N 0.833 123.477 122.820 -0.292 0.000 1.883 72 A HA -0.204 4.118 4.320 0.004 0.000 0.217 72 A C 2.389 179.756 177.584 -0.362 0.000 1.186 72 A CA 1.803 53.554 52.037 -0.477 0.000 0.624 72 A CB -0.797 18.016 19.000 -0.312 0.000 0.822 72 A HN 0.470 nan 8.150 nan 0.000 0.444 73 R N -1.151 119.285 120.500 -0.106 0.000 2.120 73 R HA -0.045 4.297 4.340 0.004 0.000 0.234 73 R C 2.156 178.416 176.300 -0.067 0.000 1.123 73 R CA 1.597 57.688 56.100 -0.015 0.000 0.975 73 R CB -0.347 29.960 30.300 0.012 0.000 0.866 73 R HN 0.576 nan 8.270 nan 0.000 0.446 74 M N -0.295 119.215 119.600 -0.149 0.000 2.254 74 M HA -0.106 4.377 4.480 0.004 0.000 0.265 74 M C 2.147 178.405 176.300 -0.069 0.000 1.066 74 M CA 1.113 56.356 55.300 -0.094 0.000 1.123 74 M CB 0.088 32.508 32.600 -0.300 0.000 1.388 74 M HN -0.028 nan 8.290 nan 0.000 0.425 75 V N 0.505 120.217 119.914 -0.336 0.000 2.358 75 V HA -0.246 3.876 4.120 0.004 0.000 0.246 75 V C 2.236 178.216 176.094 -0.189 0.000 1.047 75 V CA 2.035 64.131 62.300 -0.339 0.000 1.035 75 V CB -0.731 30.733 31.823 -0.600 0.000 0.658 75 V HN 0.531 nan 8.190 nan 0.000 0.452 76 E N 0.582 120.669 120.200 -0.187 0.000 2.051 76 E HA -0.247 4.106 4.350 0.004 0.000 0.192 76 E C 2.230 178.828 176.600 -0.004 0.000 0.991 76 E CA 1.503 57.850 56.400 -0.088 0.000 0.799 76 E CB -0.247 29.442 29.700 -0.017 0.000 0.748 76 E HN 0.539 nan 8.360 nan 0.000 0.449 77 A N 1.052 123.892 122.820 0.033 0.000 1.908 77 A HA -0.177 4.145 4.320 0.004 0.000 0.218 77 A C 2.175 179.835 177.584 0.126 0.000 1.181 77 A CA 1.536 53.620 52.037 0.078 0.000 0.627 77 A CB -0.616 18.485 19.000 0.169 0.000 0.818 77 A HN 0.367 nan 8.150 nan 0.000 0.445 78 I N -0.449 120.188 120.570 0.111 0.000 2.233 78 I HA -0.215 3.957 4.170 0.004 0.000 0.243 78 I C 2.900 179.061 176.117 0.072 0.000 1.093 78 I CA 0.973 62.328 61.300 0.091 0.000 1.380 78 I CB -0.341 37.702 38.000 0.071 0.000 1.067 78 I HN 0.330 nan 8.210 nan 0.000 0.413 79 A N -0.099 122.725 122.820 0.007 0.000 2.070 79 A HA -0.275 4.047 4.320 0.004 0.000 0.220 79 A C 2.237 179.776 177.584 -0.075 0.000 1.159 79 A CA 1.272 53.285 52.037 -0.040 0.000 0.656 79 A CB -1.000 17.950 19.000 -0.082 0.000 0.800 79 A HN 0.554 nan 8.150 nan 0.000 0.453 80 Y N -1.291 118.878 120.300 -0.217 0.000 2.274 80 Y HA -0.228 4.324 4.550 0.003 0.000 0.290 80 Y C 1.721 177.312 175.900 -0.515 0.000 1.145 80 Y CA 2.126 59.967 58.100 -0.431 0.000 1.203 80 Y CB -0.117 38.006 38.460 -0.562 0.000 0.984 80 Y HN 0.439 nan 8.280 nan 0.000 0.533 81 Y N -1.892 118.443 120.300 0.059 0.000 2.535 81 Y HA 0.201 4.752 4.550 0.002 0.000 0.266 81 Y C 0.101 175.999 175.900 -0.004 0.000 1.088 81 Y CA 0.175 58.291 58.100 0.026 0.000 1.285 81 Y CB 0.844 39.314 38.460 0.016 0.000 1.166 81 Y HN -0.152 nan 8.280 nan 0.000 0.525 82 D N -0.551 119.915 120.400 0.111 0.000 2.452 82 D HA 0.152 4.794 4.640 0.004 0.000 0.226 82 D C 0.694 177.000 176.300 0.009 0.000 1.366 82 D CA 0.130 54.158 54.000 0.048 0.000 0.986 82 D CB 1.632 42.445 40.800 0.021 0.000 1.420 82 D HN 0.292 nan 8.370 nan 0.000 0.583 83 G N 2.278 111.077 108.800 -0.003 0.000 2.418 83 G HA2 -0.185 3.777 3.960 0.004 0.000 0.217 83 G HA3 -0.185 3.777 3.960 0.004 0.000 0.217 83 G C 1.408 176.291 174.900 -0.029 0.000 1.158 83 G CA 1.211 46.294 45.100 -0.029 0.000 0.771 83 G HN 0.555 nan 8.290 nan 0.000 0.545 84 A N 0.619 123.425 122.820 -0.023 0.000 1.883 84 A HA 0.032 4.354 4.320 0.004 0.000 0.217 84 A C 2.423 179.996 177.584 -0.018 0.000 1.186 84 A CA 1.371 53.397 52.037 -0.018 0.000 0.624 84 A CB -0.527 18.461 19.000 -0.021 0.000 0.822 84 A HN 0.352 nan 8.150 nan 0.000 0.444 85 L N -0.983 120.221 121.223 -0.032 0.000 2.131 85 L HA -0.197 4.145 4.340 0.004 0.000 0.210 85 L C 3.048 179.913 176.870 -0.008 0.000 1.092 85 L CA 0.926 55.750 54.840 -0.027 0.000 0.759 85 L CB -0.395 41.649 42.059 -0.025 0.000 0.903 85 L HN 0.486 nan 8.230 nan 0.000 0.435 86 A N -0.317 122.490 122.820 -0.021 0.000 1.898 86 A HA -0.227 4.095 4.320 0.004 0.000 0.216 86 A C 2.134 179.690 177.584 -0.046 0.000 1.181 86 A CA 1.488 53.498 52.037 -0.046 0.000 0.620 86 A CB -0.615 18.346 19.000 -0.064 0.000 0.819 86 A HN 0.334 nan 8.150 nan 0.000 0.442 87 L N -0.181 121.026 121.223 -0.026 0.000 2.093 87 L HA -0.094 4.248 4.340 0.004 0.000 0.208 87 L C 2.439 179.332 176.870 0.037 0.000 1.085 87 L CA 2.660 57.496 54.840 -0.008 0.000 0.755 87 L CB -0.901 41.156 42.059 -0.004 0.000 0.904 87 L HN 0.376 nan 8.230 nan 0.000 0.435 88 T N -1.303 113.288 114.554 0.062 0.000 2.708 88 T HA -0.161 4.191 4.350 0.004 0.000 0.266 88 T C 1.939 176.713 174.700 0.123 0.000 1.037 88 T CA 1.720 63.904 62.100 0.140 0.000 1.146 88 T CB -0.382 68.583 68.868 0.162 0.000 0.865 88 T HN 0.188 nan 8.240 nan 0.000 0.435 89 V N 1.593 121.504 119.914 -0.005 0.000 2.307 89 V HA -0.126 3.996 4.120 0.004 0.000 0.245 89 V C 2.893 179.006 176.094 0.033 0.000 1.045 89 V CA 1.641 63.837 62.300 -0.172 0.000 1.024 89 V CB -1.230 30.452 31.823 -0.236 0.000 0.651 89 V HN 0.524 nan 8.190 nan 0.000 0.449 90 A N 0.894 123.735 122.820 0.035 0.000 1.865 90 A HA -0.251 4.072 4.320 0.004 0.000 0.217 90 A C 2.578 180.213 177.584 0.085 0.000 1.191 90 A CA 2.745 54.831 52.037 0.082 0.000 0.623 90 A CB -0.939 18.033 19.000 -0.047 0.000 0.826 90 A HN 0.685 nan 8.150 nan 0.000 0.444 91 S N -0.684 115.048 115.700 0.053 0.000 2.348 91 S HA -0.282 4.190 4.470 0.004 0.000 0.221 91 S C 1.921 176.539 174.600 0.030 0.000 1.033 91 S CA 1.660 59.875 58.200 0.024 0.000 1.010 91 S CB -1.023 62.214 63.200 0.062 0.000 0.891 91 S HN 0.796 nan 8.310 nan 0.000 0.442 92 H N 2.433 121.517 119.070 0.023 0.000 2.319 92 H HA -0.072 4.486 4.556 0.004 0.000 0.297 92 H C 2.211 177.519 175.328 -0.034 0.000 1.097 92 H CA 2.304 58.376 56.048 0.041 0.000 1.285 92 H CB -0.382 29.486 29.762 0.177 0.000 1.368 92 H HN 0.388 nan 8.280 nan 0.000 0.495 93 N N -0.333 118.384 118.700 0.028 0.000 2.092 93 N HA -0.109 4.633 4.740 0.004 0.000 0.189 93 N C 2.142 177.507 175.510 -0.241 0.000 1.040 93 N CA 1.499 54.450 53.050 -0.164 0.000 0.845 93 N CB -0.251 38.063 38.487 -0.288 0.000 1.017 93 N HN 0.321 nan 8.380 nan 0.000 0.426 94 S N 1.424 117.037 115.700 -0.146 0.000 2.368 94 S HA -0.005 4.467 4.470 0.004 0.000 0.225 94 S C 2.116 176.498 174.600 -0.365 0.000 1.030 94 S CA 0.894 58.979 58.200 -0.191 0.000 0.999 94 S CB -0.131 63.007 63.200 -0.102 0.000 0.844 94 S HN 0.189 nan 8.310 nan 0.000 0.459 95 L N 0.606 121.558 121.223 -0.451 0.000 2.255 95 L HA 0.215 4.557 4.340 0.004 0.000 0.196 95 L C 2.848 179.353 176.870 -0.608 0.000 1.202 95 L CA 0.772 55.100 54.840 -0.855 0.000 0.819 95 L CB -1.196 40.324 42.059 -0.898 0.000 1.006 95 L HN 0.257 nan 8.230 nan 0.000 0.480 96 A N 0.256 122.898 122.820 -0.297 0.000 1.873 96 A HA -0.220 4.102 4.320 0.004 0.000 0.218 96 A C 2.339 179.789 177.584 -0.223 0.000 1.193 96 A CA 2.788 54.749 52.037 -0.128 0.000 0.629 96 A CB -1.256 17.652 19.000 -0.153 0.000 0.826 96 A HN 0.512 nan 8.150 nan 0.000 0.447 97 T N -0.420 113.937 114.554 -0.329 0.000 2.777 97 T HA 0.004 4.356 4.350 0.004 0.000 0.266 97 T C 1.987 176.555 174.700 -0.220 0.000 1.040 97 T CA 1.389 63.311 62.100 -0.297 0.000 1.141 97 T CB -0.713 67.936 68.868 -0.366 0.000 0.868 97 T HN 0.603 nan 8.240 nan 0.000 0.444 98 G N 0.140 108.798 108.800 -0.238 0.000 2.442 98 G HA2 -0.273 3.689 3.960 0.004 0.000 0.219 98 G HA3 -0.273 3.689 3.960 0.004 0.000 0.219 98 G C 1.261 176.092 174.900 -0.114 0.000 1.141 98 G CA 1.046 46.027 45.100 -0.199 0.000 0.763 98 G HN 0.640 nan 8.290 nan 0.000 0.554 99 H N -0.080 118.863 119.070 -0.212 0.000 2.357 99 H HA 0.063 4.621 4.556 0.003 0.000 0.301 99 H C 2.603 177.863 175.328 -0.113 0.000 1.082 99 H CA 0.933 56.913 56.048 -0.114 0.000 1.342 99 H CB 0.023 29.797 29.762 0.021 0.000 1.389 99 H HN 0.348 nan 8.280 nan 0.000 0.511 100 I N 0.111 120.662 120.570 -0.031 0.000 2.202 100 I HA -0.234 3.938 4.170 0.004 0.000 0.242 100 I C 2.364 178.425 176.117 -0.093 0.000 1.091 100 I CA 0.558 61.790 61.300 -0.114 0.000 1.368 100 I CB -0.109 37.783 38.000 -0.180 0.000 1.058 100 I HN 0.301 nan 8.210 nan 0.000 0.410 101 L N 0.586 121.734 121.223 -0.125 0.000 2.131 101 L HA -0.194 4.148 4.340 0.004 0.000 0.210 101 L C 2.146 178.954 176.870 -0.104 0.000 1.092 101 L CA 1.737 56.476 54.840 -0.169 0.000 0.759 101 L CB -0.542 41.410 42.059 -0.178 0.000 0.903 101 L HN 0.177 nan 8.230 nan 0.000 0.435 102 L N -0.532 120.661 121.223 -0.049 0.000 2.049 102 L HA 0.131 4.473 4.340 0.004 0.000 0.203 102 L C 2.141 179.021 176.870 0.018 0.000 1.074 102 L CA 1.929 56.761 54.840 -0.014 0.000 0.749 102 L CB -0.657 41.394 42.059 -0.015 0.000 0.907 102 L HN 0.196 nan 8.230 nan 0.000 0.439 103 A N -0.945 121.912 122.820 0.061 0.000 2.303 103 A HA 0.468 4.790 4.320 0.004 0.000 0.217 103 A C 1.275 178.869 177.584 0.015 0.000 1.205 103 A CA 0.249 52.320 52.037 0.057 0.000 0.875 103 A CB -0.897 18.175 19.000 0.120 0.000 0.910 103 A HN 0.410 nan 8.150 nan 0.000 0.501 104 G N 0.741 109.536 108.800 -0.008 0.000 2.544 104 G HA2 0.399 4.361 3.960 0.004 0.000 0.242 104 G HA3 0.399 4.361 3.960 0.004 0.000 0.242 104 G C 0.483 175.396 174.900 0.022 0.000 1.247 104 G CA 0.526 45.626 45.100 -0.001 0.000 0.840 104 G HN 0.635 nan 8.290 nan 0.000 0.578 105 S N 0.395 116.125 115.700 0.050 0.000 2.681 105 S HA 0.276 4.748 4.470 0.004 0.000 0.270 105 S C 1.048 175.698 174.600 0.084 0.000 1.209 105 S CA -0.437 57.801 58.200 0.064 0.000 0.988 105 S CB 1.435 64.678 63.200 0.071 0.000 1.006 105 S HN 0.541 nan 8.310 nan 0.000 0.558 106 E N 0.673 120.935 120.200 0.104 0.000 2.153 106 E HA -0.097 4.255 4.350 0.004 0.000 0.194 106 E C 2.255 178.942 176.600 0.144 0.000 0.988 106 E CA 1.493 57.984 56.400 0.152 0.000 0.811 106 E CB -0.996 28.783 29.700 0.132 0.000 0.746 106 E HN 0.749 nan 8.360 nan 0.000 0.466 107 A N 1.245 124.128 122.820 0.105 0.000 1.873 107 A HA -0.220 4.102 4.320 0.004 0.000 0.215 107 A C 2.161 179.798 177.584 0.088 0.000 1.186 107 A CA 1.488 53.578 52.037 0.089 0.000 0.616 107 A CB -0.495 18.551 19.000 0.077 0.000 0.823 107 A HN 0.222 nan 8.150 nan 0.000 0.442 108 Q N -0.204 119.665 119.800 0.115 0.000 2.050 108 Q HA -0.174 4.168 4.340 0.004 0.000 0.202 108 Q C 2.119 178.238 176.000 0.199 0.000 0.980 108 Q CA 1.706 57.619 55.803 0.182 0.000 0.840 108 Q CB -0.240 28.630 28.738 0.220 0.000 0.898 108 Q HN 0.615 nan 8.270 nan 0.000 0.424 109 K N 0.563 121.035 120.400 0.121 0.000 2.057 109 K HA -0.213 4.109 4.320 0.004 0.000 0.207 109 K C 2.067 178.759 176.600 0.154 0.000 1.049 109 K CA 1.408 57.717 56.287 0.036 0.000 0.931 109 K CB -0.060 32.308 32.500 -0.221 0.000 0.714 109 K HN 0.057 nan 8.250 nan 0.000 0.440 110 E N 1.060 121.396 120.200 0.226 0.000 2.153 110 E HA -0.131 4.221 4.350 0.004 0.000 0.194 110 E C 1.616 178.282 176.600 0.110 0.000 0.988 110 E CA 1.360 57.892 56.400 0.220 0.000 0.811 110 E CB -0.060 29.734 29.700 0.158 0.000 0.746 110 E HN 0.293 nan 8.360 nan 0.000 0.466 111 A N -0.953 121.879 122.820 0.021 0.000 1.898 111 A HA 0.024 4.346 4.320 0.004 0.000 0.214 111 A C 1.813 179.296 177.584 -0.168 0.000 1.183 111 A CA 1.143 53.098 52.037 -0.137 0.000 0.622 111 A CB -0.469 18.319 19.000 -0.353 0.000 0.824 111 A HN 0.339 nan 8.150 nan 0.000 0.444 112 F N -0.773 119.237 119.950 0.100 0.000 2.453 112 F HA 0.218 4.748 4.527 0.004 0.000 0.284 112 F C 1.976 177.800 175.800 0.041 0.000 1.065 112 F CA 0.082 58.093 58.000 0.019 0.000 1.411 112 F CB -0.261 38.642 39.000 -0.162 0.000 1.131 112 F HN 0.001 nan 8.300 nan 0.000 0.582 113 L N 0.573 121.919 121.223 0.206 0.000 2.043 113 L HA -0.186 4.157 4.340 0.004 0.000 0.212 113 L C -0.597 176.373 176.870 0.167 0.000 1.075 113 L CA 1.676 56.592 54.840 0.126 0.000 0.752 113 L CB -2.051 40.027 42.059 0.031 0.000 0.891 113 L HN 0.086 nan 8.230 nan 0.000 0.432 114 P HA -0.196 nan 4.420 nan 0.000 0.214 114 P C 1.427 178.827 177.300 0.166 0.000 1.163 114 P CA 1.525 64.723 63.100 0.164 0.000 0.889 114 P CB 0.025 31.810 31.700 0.142 0.000 0.790 115 K N -0.901 119.617 120.400 0.196 0.000 2.097 115 K HA -0.045 4.277 4.320 0.004 0.000 0.205 115 K C 2.134 178.872 176.600 0.230 0.000 1.050 115 K CA 1.029 57.441 56.287 0.209 0.000 0.938 115 K CB -0.655 32.010 32.500 0.276 0.000 0.718 115 K HN 0.129 nan 8.250 nan 0.000 0.442 116 L N 0.519 121.889 121.223 0.245 0.000 2.017 116 L HA -0.168 4.174 4.340 0.004 0.000 0.208 116 L C 2.549 179.642 176.870 0.373 0.000 1.073 116 L CA 1.220 56.239 54.840 0.298 0.000 0.745 116 L CB -0.538 41.596 42.059 0.125 0.000 0.894 116 L HN 0.189 nan 8.230 nan 0.000 0.432 117 A N -0.316 122.652 122.820 0.246 0.000 2.070 117 A HA -0.180 4.142 4.320 0.004 0.000 0.220 117 A C 2.417 180.130 177.584 0.216 0.000 1.159 117 A CA 1.851 54.021 52.037 0.222 0.000 0.656 117 A CB -0.502 18.586 19.000 0.146 0.000 0.800 117 A HN 0.540 nan 8.150 nan 0.000 0.453 118 S N -2.668 113.142 115.700 0.182 0.000 2.503 118 S HA 0.383 4.855 4.470 0.004 0.000 0.217 118 S C 1.512 176.171 174.600 0.098 0.000 0.999 118 S CA 1.111 59.390 58.200 0.132 0.000 0.914 118 S CB -0.050 63.210 63.200 0.100 0.000 0.782 118 S HN 1.847 nan 8.310 nan 0.000 0.520 119 G N 2.276 111.137 108.800 0.102 0.000 2.176 119 G HA2 -0.370 3.592 3.960 0.004 0.000 0.253 119 G HA3 -0.370 3.592 3.960 0.004 0.000 0.253 119 G C 0.698 175.583 174.900 -0.025 0.000 0.979 119 G CA 0.536 45.573 45.100 -0.106 0.000 0.641 119 G HN 0.770 nan 8.290 nan 0.000 0.530 120 E N 0.041 120.278 120.200 0.061 0.000 2.338 120 E HA 0.379 4.731 4.350 0.004 0.000 0.197 120 E C 1.010 177.683 176.600 0.121 0.000 1.007 120 E CA 1.031 57.475 56.400 0.073 0.000 0.849 120 E CB 0.060 29.803 29.700 0.072 0.000 0.774 120 E HN 1.438 nan 8.360 nan 0.000 0.506 121 A N 1.536 124.457 122.820 0.169 0.000 2.414 121 A HA 0.501 4.823 4.320 0.004 0.000 0.286 121 A C -0.722 177.019 177.584 0.262 0.000 1.073 121 A CA -0.785 51.385 52.037 0.222 0.000 0.727 121 A CB 0.949 20.118 19.000 0.282 0.000 1.215 121 A HN 0.182 nan 8.150 nan 0.000 0.430 122 L N 1.928 123.293 121.223 0.237 0.000 2.399 122 L HA 0.655 4.997 4.340 0.004 0.000 0.266 122 L C 0.961 177.960 176.870 0.214 0.000 1.114 122 L CA -0.512 54.510 54.840 0.304 0.000 0.804 122 L CB 1.491 43.669 42.059 0.198 0.000 1.146 122 L HN 0.786 nan 8.230 nan 0.000 0.451 123 G N 0.661 109.635 108.800 0.290 0.000 2.416 123 G HA2 0.660 4.622 3.960 0.004 0.000 0.329 123 G HA3 0.660 4.622 3.960 0.004 0.000 0.329 123 G C -1.120 173.719 174.900 -0.101 0.000 1.173 123 G CA -0.382 44.673 45.100 -0.075 0.000 0.929 123 G HN 0.740 nan 8.290 nan 0.000 0.475 124 A N 1.070 123.732 122.820 -0.265 0.000 2.342 124 A HA 0.697 5.019 4.320 0.004 0.000 0.323 124 A C -1.764 175.833 177.584 0.022 0.000 1.125 124 A CA -0.667 51.281 52.037 -0.149 0.000 0.785 124 A CB 1.312 20.101 19.000 -0.351 0.000 1.221 124 A HN 0.762 nan 8.150 nan 0.000 0.463 125 W N 2.576 123.830 121.300 -0.076 0.000 2.393 125 W HA 0.569 5.231 4.660 0.003 0.000 0.315 125 W C 0.195 176.723 176.519 0.016 0.000 1.009 125 W CA -0.593 56.726 57.345 -0.044 0.000 1.313 125 W CB 1.486 30.926 29.460 -0.034 0.000 1.269 125 W HN 0.868 nan 8.180 nan 0.000 0.420 126 G N 5.800 114.468 108.800 -0.221 0.000 2.571 126 G HA2 0.365 4.327 3.960 0.004 0.000 0.327 126 G HA3 0.365 4.327 3.960 0.004 0.000 0.327 126 G C -0.546 174.104 174.900 -0.417 0.000 1.008 126 G CA -0.244 44.728 45.100 -0.212 0.000 1.136 126 G HN 0.628 nan 8.290 nan 0.000 0.444 127 L N 2.433 123.392 121.223 -0.440 0.000 2.675 127 L HA 0.408 4.750 4.340 0.004 0.000 0.178 127 L C 1.447 178.219 176.870 -0.163 0.000 1.135 127 L CA 0.799 55.386 54.840 -0.422 0.000 0.855 127 L CB -0.140 41.523 42.059 -0.660 0.000 1.235 127 L HN 0.293 nan 8.230 nan 0.000 0.499 128 T N 2.145 116.652 114.554 -0.078 0.000 2.946 128 T HA 0.187 4.540 4.350 0.004 0.000 0.311 128 T C -0.282 174.377 174.700 -0.067 0.000 1.063 128 T CA 0.208 62.296 62.100 -0.020 0.000 1.139 128 T CB 0.143 69.047 68.868 0.061 0.000 0.994 128 T HN 0.296 nan 8.240 nan 0.000 0.547 129 E N 2.831 122.984 120.200 -0.078 0.000 2.359 129 E HA 0.245 4.597 4.350 0.004 0.000 0.266 129 E C -1.948 174.567 176.600 -0.142 0.000 0.920 129 E CA -2.364 53.972 56.400 -0.107 0.000 0.788 129 E CB 1.542 31.195 29.700 -0.078 0.000 1.279 129 E HN 0.196 nan 8.360 nan 0.000 0.438 130 P HA -0.163 nan 4.420 nan 0.000 0.218 130 P C 0.927 178.169 177.300 -0.098 0.000 1.146 130 P CA 1.384 64.385 63.100 -0.166 0.000 0.813 130 P CB 0.214 31.836 31.700 -0.131 0.000 0.778 131 G N -1.748 107.009 108.800 -0.071 0.000 2.673 131 G HA2 0.018 3.980 3.960 0.004 0.000 0.208 131 G HA3 0.018 3.980 3.960 0.004 0.000 0.208 131 G C 0.129 175.010 174.900 -0.031 0.000 1.128 131 G CA 0.239 45.312 45.100 -0.044 0.000 0.805 131 G HN 0.381 nan 8.290 nan 0.000 0.526 132 S N -0.063 115.616 115.700 -0.035 0.000 2.669 132 S HA 0.677 5.149 4.470 0.004 0.000 0.315 132 S C 0.540 175.141 174.600 0.002 0.000 1.106 132 S CA 0.033 58.223 58.200 -0.017 0.000 1.107 132 S CB 1.644 64.827 63.200 -0.029 0.000 0.990 132 S HN 0.247 nan 8.310 nan 0.000 0.471 133 G N 1.849 110.666 108.800 0.028 0.000 2.710 133 G HA2 0.074 4.036 3.960 0.004 0.000 0.215 133 G HA3 0.074 4.036 3.960 0.004 0.000 0.215 133 G C 1.298 176.245 174.900 0.079 0.000 1.345 133 G CA 0.537 45.675 45.100 0.063 0.000 0.812 133 G HN 0.670 nan 8.290 nan 0.000 0.606 134 S N 0.594 116.337 115.700 0.071 0.000 2.351 134 S HA -0.168 4.304 4.470 0.004 0.000 0.220 134 S C 1.206 175.854 174.600 0.079 0.000 1.035 134 S CA 1.849 60.093 58.200 0.074 0.000 1.031 134 S CB -0.475 62.760 63.200 0.058 0.000 0.928 134 S HN 0.279 nan 8.310 nan 0.000 0.433 135 D N 0.763 121.195 120.400 0.052 0.000 2.608 135 D HA 0.475 5.117 4.640 0.004 0.000 0.224 135 D C 0.910 177.223 176.300 0.022 0.000 1.123 135 D CA 0.468 54.488 54.000 0.034 0.000 1.030 135 D CB 0.297 41.097 40.800 0.000 0.000 1.093 135 D HN 0.332 nan 8.370 nan 0.000 0.497 136 A N 2.697 125.574 122.820 0.096 0.000 1.978 136 A HA -0.113 4.209 4.320 0.004 0.000 0.220 136 A C 2.190 179.771 177.584 -0.006 0.000 1.170 136 A CA 1.600 53.712 52.037 0.126 0.000 0.636 136 A CB -0.513 18.672 19.000 0.308 0.000 0.810 136 A HN 0.552 nan 8.150 nan 0.000 0.448 137 A N -0.560 122.090 122.820 -0.282 0.000 2.178 137 A HA 0.299 4.621 4.320 0.004 0.000 0.218 137 A C 1.825 179.215 177.584 -0.322 0.000 1.157 137 A CA 1.283 52.919 52.037 -0.667 0.000 0.689 137 A CB -0.653 17.776 19.000 -0.951 0.000 0.787 137 A HN 1.114 nan 8.150 nan 0.000 0.465 138 A N 0.019 122.730 122.820 -0.181 0.000 2.648 138 A HA 0.509 4.831 4.320 0.004 0.000 0.269 138 A C 0.495 178.025 177.584 -0.091 0.000 1.392 138 A CA -0.434 51.530 52.037 -0.122 0.000 1.019 138 A CB -0.715 18.236 19.000 -0.083 0.000 1.009 138 A HN 0.444 nan 8.150 nan 0.000 0.565 139 L N -0.594 120.571 121.223 -0.097 0.000 2.483 139 L HA 0.083 4.426 4.340 0.004 0.000 0.276 139 L C 1.312 178.146 176.870 -0.060 0.000 1.213 139 L CA 0.198 54.997 54.840 -0.069 0.000 0.843 139 L CB 0.523 42.544 42.059 -0.062 0.000 1.107 139 L HN 0.377 nan 8.230 nan 0.000 0.487 140 K N 0.039 120.409 120.400 -0.050 0.000 2.391 140 K HA 0.126 4.448 4.320 0.004 0.000 0.197 140 K C 0.236 176.814 176.600 -0.036 0.000 1.087 140 K CA -0.072 56.190 56.287 -0.042 0.000 1.012 140 K CB 0.678 33.154 32.500 -0.041 0.000 0.925 140 K HN 0.608 nan 8.250 nan 0.000 0.547 141 T N 2.720 117.251 114.554 -0.039 0.000 2.946 141 T HA 0.054 4.406 4.350 0.004 0.000 0.311 141 T C -0.117 174.567 174.700 -0.026 0.000 1.063 141 T CA 0.712 62.790 62.100 -0.036 0.000 1.139 141 T CB 0.499 69.344 68.868 -0.038 0.000 0.994 141 T HN 0.031 nan 8.240 nan 0.000 0.547 142 K N 1.166 121.550 120.400 -0.027 0.000 2.375 142 K HA 0.711 5.033 4.320 0.004 0.000 0.249 142 K C -0.915 175.668 176.600 -0.028 0.000 0.942 142 K CA -0.917 55.364 56.287 -0.010 0.000 0.806 142 K CB 2.256 34.757 32.500 0.002 0.000 1.227 142 K HN 0.581 nan 8.250 nan 0.000 0.430 143 A N 2.475 125.298 122.820 0.005 0.000 2.304 143 A HA 0.383 4.705 4.320 0.004 0.000 0.314 143 A C -1.047 176.675 177.584 0.229 0.000 1.187 143 A CA -0.691 51.332 52.037 -0.024 0.000 0.810 143 A CB 0.592 19.450 19.000 -0.235 0.000 1.183 143 A HN 0.750 nan 8.150 nan 0.000 0.487 144 E N 1.557 121.900 120.200 0.238 0.000 2.158 144 E HA 0.306 4.658 4.350 0.004 0.000 0.271 144 E C -0.891 175.825 176.600 0.193 0.000 0.911 144 E CA -1.016 55.518 56.400 0.223 0.000 0.767 144 E CB 1.839 31.593 29.700 0.090 0.000 1.120 144 E HN 0.468 nan 8.360 nan 0.000 0.405 145 K N 2.596 122.981 120.400 -0.026 0.000 2.402 145 K HA 0.126 4.448 4.320 0.004 0.000 0.285 145 K C -0.759 175.678 176.600 -0.272 0.000 1.054 145 K CA 0.046 56.004 56.287 -0.548 0.000 1.001 145 K CB 0.430 32.527 32.500 -0.671 0.000 0.946 145 K HN 0.325 nan 8.250 nan 0.000 0.473 146 V N 2.846 122.617 119.914 -0.237 0.000 3.352 146 V HA 0.393 4.515 4.120 0.004 0.000 0.299 146 V C -0.781 175.268 176.094 -0.074 0.000 1.228 146 V CA -0.844 61.411 62.300 -0.075 0.000 1.017 146 V CB 1.851 33.714 31.823 0.065 0.000 1.237 146 V HN 0.847 nan 8.190 nan 0.000 0.472 147 E N 0.862 121.057 120.200 -0.009 0.000 2.166 147 E HA 0.459 4.811 4.350 0.004 0.000 0.279 147 E C 0.544 177.184 176.600 0.068 0.000 1.095 147 E CA 1.067 57.462 56.400 -0.008 0.000 0.888 147 E CB 0.156 29.840 29.700 -0.027 0.000 1.041 147 E HN 1.178 nan 8.360 nan 0.000 0.414 148 G N 2.926 111.751 108.800 0.042 0.000 2.221 148 G HA2 -0.091 3.871 3.960 0.004 0.000 0.265 148 G HA3 -0.091 3.871 3.960 0.004 0.000 0.265 148 G C 0.520 175.539 174.900 0.199 0.000 1.041 148 G CA 0.402 45.569 45.100 0.110 0.000 0.807 148 G HN 1.090 nan 8.290 nan 0.000 0.502 149 G N -2.226 106.600 108.800 0.043 0.000 2.367 149 G HA2 0.505 4.467 3.960 0.004 0.000 0.272 149 G HA3 0.505 4.467 3.960 0.004 0.000 0.272 149 G C -1.290 173.448 174.900 -0.270 0.000 1.271 149 G CA -0.146 44.900 45.100 -0.090 0.000 0.893 149 G HN 0.909 nan 8.290 nan 0.000 0.485 150 W N -0.373 120.744 121.300 -0.306 0.000 3.031 150 W HA 0.835 5.497 4.660 0.004 0.000 0.337 150 W C -0.215 176.149 176.519 -0.257 0.000 1.187 150 W CA -0.844 56.351 57.345 -0.250 0.000 1.166 150 W CB 1.640 30.848 29.460 -0.421 0.000 1.437 150 W HN 0.295 nan 8.180 nan 0.000 0.551 151 R N 2.185 122.738 120.500 0.090 0.000 2.393 151 R HA 0.563 4.905 4.340 0.004 0.000 0.315 151 R C -1.090 175.167 176.300 -0.071 0.000 0.952 151 R CA -0.865 55.248 56.100 0.021 0.000 0.842 151 R CB 1.020 31.356 30.300 0.060 0.000 1.163 151 R HN 0.521 nan 8.270 nan 0.000 0.450 152 L N 2.830 123.959 121.223 -0.156 0.000 2.317 152 L HA 0.523 4.865 4.340 0.004 0.000 0.281 152 L C 0.083 176.890 176.870 -0.105 0.000 1.024 152 L CA -0.743 53.991 54.840 -0.177 0.000 0.810 152 L CB 1.413 43.310 42.059 -0.270 0.000 1.240 152 L HN 0.373 nan 8.230 nan 0.000 0.427 153 N N 2.078 120.733 118.700 -0.075 0.000 2.454 153 N HA 0.706 5.448 4.740 0.004 0.000 0.291 153 N C -0.591 174.891 175.510 -0.045 0.000 1.079 153 N CA -0.259 52.759 53.050 -0.052 0.000 0.893 153 N CB 2.732 41.198 38.487 -0.035 0.000 1.512 153 N HN 0.886 nan 8.380 nan 0.000 0.497 154 G N 0.057 108.830 108.800 -0.044 0.000 2.313 154 G HA2 0.325 4.288 3.960 0.004 0.000 0.296 154 G HA3 0.325 4.288 3.960 0.004 0.000 0.296 154 G C -1.738 173.137 174.900 -0.040 0.000 1.356 154 G CA -0.445 44.630 45.100 -0.041 0.000 0.833 154 G HN 0.229 nan 8.290 nan 0.000 0.552 155 T N 1.469 115.996 114.554 -0.045 0.000 2.841 155 T HA 0.631 4.983 4.350 0.004 0.000 0.285 155 T C -0.605 174.059 174.700 -0.060 0.000 0.991 155 T CA -0.708 61.363 62.100 -0.048 0.000 0.966 155 T CB 1.673 70.509 68.868 -0.053 0.000 0.962 155 T HN 0.396 nan 8.240 nan 0.000 0.438 156 K N 2.771 123.140 120.400 -0.051 0.000 2.203 156 K HA 0.539 4.861 4.320 0.004 0.000 0.251 156 K C -0.290 176.263 176.600 -0.077 0.000 0.944 156 K CA -0.745 55.507 56.287 -0.058 0.000 0.829 156 K CB 2.130 34.613 32.500 -0.027 0.000 1.125 156 K HN 0.572 nan 8.250 nan 0.000 0.430 157 Q N 0.888 120.609 119.800 -0.132 0.000 2.394 157 Q HA 0.417 4.759 4.340 0.004 0.000 0.273 157 Q C -0.573 175.359 176.000 -0.113 0.000 1.089 157 Q CA -0.701 54.950 55.803 -0.252 0.000 0.812 157 Q CB 1.837 30.221 28.738 -0.590 0.000 1.353 157 Q HN 0.628 nan 8.270 nan 0.000 0.438 158 F N 0.515 120.490 119.950 0.043 0.000 3.080 158 F HA -0.228 4.302 4.527 0.004 0.000 0.292 158 F C 0.103 175.942 175.800 0.065 0.000 0.891 158 F CA -0.437 57.592 58.000 0.049 0.000 1.086 158 F CB -0.819 38.208 39.000 0.045 0.000 1.095 158 F HN 0.424 nan 8.300 nan 0.000 0.633 159 I N 1.123 121.828 120.570 0.225 0.000 2.337 159 I HA 0.088 4.260 4.170 0.004 0.000 0.291 159 I C 1.029 177.240 176.117 0.157 0.000 1.046 159 I CA 0.120 61.527 61.300 0.179 0.000 1.324 159 I CB 0.678 38.767 38.000 0.148 0.000 1.409 159 I HN -0.035 nan 8.210 nan 0.000 0.494 160 T N 6.838 121.484 114.554 0.152 0.000 2.888 160 T HA 0.123 4.475 4.350 0.004 0.000 0.301 160 T C 0.810 175.560 174.700 0.084 0.000 1.001 160 T CA 0.093 62.263 62.100 0.117 0.000 1.147 160 T CB 0.446 69.385 68.868 0.118 0.000 0.931 160 T HN 0.541 nan 8.240 nan 0.000 0.541 161 Q N 0.380 120.206 119.800 0.044 0.000 2.362 161 Q HA -0.199 4.143 4.340 0.004 0.000 0.220 161 Q C 1.647 177.619 176.000 -0.046 0.000 0.713 161 Q CA 1.181 56.963 55.803 -0.035 0.000 1.345 161 Q CB -1.857 26.885 28.738 0.007 0.000 1.570 161 Q HN 1.009 nan 8.270 nan 0.000 0.701 162 G N -0.189 108.635 108.800 0.039 0.000 2.505 162 G HA2 -0.335 3.627 3.960 0.004 0.000 0.220 162 G HA3 -0.335 3.627 3.960 0.004 0.000 0.220 162 G C 1.275 176.283 174.900 0.180 0.000 1.145 162 G CA 1.478 46.658 45.100 0.134 0.000 0.761 162 G HN 0.727 nan 8.290 nan 0.000 0.571 163 S N -0.388 115.363 115.700 0.084 0.000 2.492 163 S HA 0.095 4.567 4.470 0.004 0.000 0.218 163 S C 1.954 176.599 174.600 0.075 0.000 1.016 163 S CA 0.976 59.236 58.200 0.100 0.000 0.916 163 S CB 0.342 63.578 63.200 0.060 0.000 0.791 163 S HN 0.732 nan 8.310 nan 0.000 0.513 164 V N -1.379 118.513 119.914 -0.036 0.000 3.578 164 V HA 0.680 4.803 4.120 0.004 0.000 0.290 164 V C 0.843 176.979 176.094 0.071 0.000 1.376 164 V CA -0.372 61.930 62.300 0.002 0.000 1.083 164 V CB -0.885 30.731 31.823 -0.345 0.000 0.911 164 V HN 0.553 nan 8.190 nan 0.000 0.433 165 A N 0.880 123.678 122.820 -0.037 0.000 2.425 165 A HA 0.634 4.956 4.320 0.004 0.000 0.242 165 A C 1.434 179.005 177.584 -0.022 0.000 1.077 165 A CA 0.480 52.420 52.037 -0.162 0.000 0.781 165 A CB 0.582 19.183 19.000 -0.665 0.000 1.020 165 A HN 0.669 nan 8.150 nan 0.000 0.494 166 G N -0.125 108.695 108.800 0.033 0.000 2.784 166 G HA2 0.415 4.377 3.960 0.004 0.000 0.208 166 G HA3 0.415 4.377 3.960 0.004 0.000 0.208 166 G C -0.045 174.991 174.900 0.227 0.000 1.120 166 G CA 0.501 45.727 45.100 0.210 0.000 0.774 166 G HN 0.675 nan 8.290 nan 0.000 0.528 167 V N 0.585 120.465 119.914 -0.056 0.000 2.656 167 V HA 0.590 4.712 4.120 0.004 0.000 0.307 167 V C -1.468 174.335 176.094 -0.485 0.000 1.051 167 V CA -1.014 61.150 62.300 -0.225 0.000 0.893 167 V CB 1.613 33.258 31.823 -0.296 0.000 0.999 167 V HN 0.195 nan 8.190 nan 0.000 0.426 168 Y N 2.307 122.251 120.300 -0.593 0.000 2.446 168 Y HA 0.741 5.294 4.550 0.004 0.000 0.345 168 Y C -0.175 175.236 175.900 -0.815 0.000 0.984 168 Y CA -0.975 56.725 58.100 -0.667 0.000 1.058 168 Y CB 2.379 40.356 38.460 -0.804 0.000 1.220 168 Y HN 0.335 nan 8.280 nan 0.000 0.455 169 V N 4.059 123.778 119.914 -0.325 0.000 2.443 169 V HA 0.534 4.656 4.120 0.004 0.000 0.293 169 V C -0.967 175.002 176.094 -0.208 0.000 1.021 169 V CA -0.782 61.343 62.300 -0.291 0.000 0.848 169 V CB 1.555 33.289 31.823 -0.149 0.000 0.998 169 V HN 0.532 nan 8.190 nan 0.000 0.424 170 V N 5.633 125.477 119.914 -0.116 0.000 2.540 170 V HA 0.555 4.678 4.120 0.004 0.000 0.302 170 V C -0.211 175.862 176.094 -0.034 0.000 1.035 170 V CA -0.699 61.569 62.300 -0.053 0.000 0.873 170 V CB 2.142 34.038 31.823 0.121 0.000 0.992 170 V HN 0.742 nan 8.190 nan 0.000 0.428 171 M N 4.093 123.614 119.600 -0.131 0.000 2.144 171 M HA 0.802 5.284 4.480 0.004 0.000 0.356 171 M C -0.103 176.192 176.300 -0.009 0.000 1.217 171 M CA -0.400 54.848 55.300 -0.087 0.000 1.087 171 M CB 0.771 33.277 32.600 -0.157 0.000 1.609 171 M HN 0.759 nan 8.290 nan 0.000 0.467 172 A N 3.066 125.920 122.820 0.057 0.000 2.520 172 A HA 0.700 5.022 4.320 0.004 0.000 0.298 172 A C -0.630 176.985 177.584 0.052 0.000 1.051 172 A CA -0.905 51.165 52.037 0.056 0.000 0.690 172 A CB 1.648 20.689 19.000 0.067 0.000 1.281 172 A HN 0.845 nan 8.150 nan 0.000 0.402 173 R N 0.989 121.499 120.500 0.016 0.000 2.389 173 R HA 0.374 4.716 4.340 0.004 0.000 0.295 173 R C 0.857 177.190 176.300 0.056 0.000 1.075 173 R CA 0.863 56.971 56.100 0.013 0.000 1.005 173 R CB 0.503 30.796 30.300 -0.013 0.000 0.987 173 R HN 0.872 nan 8.270 nan 0.000 0.452 174 T N -0.927 113.672 114.554 0.075 0.000 2.959 174 T HA 0.216 4.568 4.350 0.004 0.000 0.254 174 T C -0.123 174.670 174.700 0.155 0.000 1.003 174 T CA -0.214 61.983 62.100 0.162 0.000 0.950 174 T CB 0.449 69.431 68.868 0.189 0.000 1.090 174 T HN 0.501 nan 8.240 nan 0.000 0.503 175 D N 1.971 122.427 120.400 0.093 0.000 2.934 175 D HA 0.405 5.047 4.640 0.004 0.000 0.230 175 D C -3.114 173.207 176.300 0.036 0.000 1.204 175 D CA -1.523 52.523 54.000 0.076 0.000 0.873 175 D CB 2.509 43.361 40.800 0.087 0.000 1.645 175 D HN 0.024 nan 8.370 nan 0.000 0.502 176 P HA 0.170 nan 4.420 nan 0.000 0.268 176 P C -2.312 174.982 177.300 -0.009 0.000 1.205 176 P CA -0.773 62.328 63.100 0.002 0.000 0.771 176 P CB 0.055 31.759 31.700 0.006 0.000 0.858 177 P HA 0.216 nan 4.420 nan 0.000 0.281 177 P C -1.914 175.360 177.300 -0.043 0.000 1.249 177 P CA -1.655 61.411 63.100 -0.057 0.000 0.810 177 P CB 0.571 32.203 31.700 -0.113 0.000 1.008 178 P HA -0.032 nan 4.420 nan 0.000 0.217 178 P C 0.392 177.672 177.300 -0.033 0.000 1.151 178 P CA 0.943 64.030 63.100 -0.021 0.000 0.828 178 P CB 0.457 32.154 31.700 -0.005 0.000 0.788 179 S N -0.895 114.771 115.700 -0.058 0.000 2.571 179 S HA 0.475 4.947 4.470 0.004 0.000 0.284 179 S C -2.354 172.193 174.600 -0.089 0.000 1.128 179 S CA -1.630 56.535 58.200 -0.058 0.000 0.970 179 S CB 1.729 64.903 63.200 -0.043 0.000 1.039 179 S HN -0.286 nan 8.310 nan 0.000 0.485 180 P HA -0.078 nan 4.420 nan 0.000 0.221 180 P C 0.946 178.191 177.300 -0.092 0.000 1.145 180 P CA 0.812 63.863 63.100 -0.081 0.000 0.795 180 P CB 0.183 31.850 31.700 -0.055 0.000 0.775 181 E N 0.269 120.424 120.200 -0.074 0.000 2.347 181 E HA -0.124 4.228 4.350 0.004 0.000 0.196 181 E C 0.629 177.172 176.600 -0.095 0.000 1.008 181 E CA 0.251 56.616 56.400 -0.058 0.000 0.852 181 E CB 0.071 29.757 29.700 -0.024 0.000 0.783 181 E HN 0.255 nan 8.360 nan 0.000 0.505 182 R N -0.118 120.267 120.500 -0.193 0.000 2.681 182 R HA 0.276 4.618 4.340 0.004 0.000 0.277 182 R C 0.035 175.964 176.300 -0.618 0.000 1.563 182 R CA -0.439 55.378 56.100 -0.472 0.000 1.673 182 R CB 0.401 30.466 30.300 -0.391 0.000 1.258 182 R HN -0.150 nan 8.270 nan 0.000 0.650 183 K N 0.643 120.774 120.400 -0.449 0.000 2.459 183 K HA -0.052 4.271 4.320 0.004 0.000 0.193 183 K C 0.643 176.972 176.600 -0.452 0.000 1.030 183 K CA 0.727 56.793 56.287 -0.367 0.000 1.026 183 K CB -0.030 32.305 32.500 -0.275 0.000 0.809 183 K HN 0.630 nan 8.250 nan 0.000 0.504 184 H N 0.007 118.873 119.070 -0.339 0.000 2.560 184 H HA -0.052 4.506 4.556 0.004 0.000 0.283 184 H C 0.412 175.558 175.328 -0.304 0.000 1.028 184 H CA 0.426 56.171 56.048 -0.506 0.000 1.221 184 H CB -0.333 29.324 29.762 -0.175 0.000 1.363 184 H HN 0.091 nan 8.280 nan 0.000 0.594 185 Q N -0.049 119.699 119.800 -0.087 0.000 2.293 185 Q HA 0.430 4.773 4.340 0.004 0.000 0.261 185 Q C 0.312 176.303 176.000 -0.015 0.000 0.960 185 Q CA -0.129 55.733 55.803 0.100 0.000 0.882 185 Q CB 1.216 30.071 28.738 0.194 0.000 1.275 185 Q HN 0.622 nan 8.270 nan 0.000 0.445 186 G N 3.410 112.225 108.800 0.025 0.000 2.192 186 G HA2 -0.173 3.789 3.960 0.004 0.000 0.193 186 G HA3 -0.173 3.789 3.960 0.004 0.000 0.193 186 G C -0.083 174.811 174.900 -0.010 0.000 0.999 186 G CA -0.251 44.857 45.100 0.012 0.000 0.659 186 G HN 0.564 nan 8.290 nan 0.000 0.503 187 I N 1.572 122.118 120.570 -0.040 0.000 2.499 187 I HA 0.608 4.780 4.170 0.004 0.000 0.296 187 I C 0.346 176.425 176.117 -0.063 0.000 0.992 187 I CA -0.483 60.792 61.300 -0.042 0.000 1.297 187 I CB 1.793 39.778 38.000 -0.025 0.000 1.410 187 I HN 0.090 nan 8.210 nan 0.000 0.507 188 S N 2.821 118.451 115.700 -0.116 0.000 2.599 188 S HA 0.808 5.281 4.470 0.004 0.000 0.287 188 S C -0.761 173.589 174.600 -0.417 0.000 1.105 188 S CA -0.687 57.326 58.200 -0.311 0.000 0.899 188 S CB 2.107 65.002 63.200 -0.508 0.000 1.100 188 S HN 0.710 nan 8.310 nan 0.000 0.482 189 A N 1.266 123.724 122.820 -0.604 0.000 2.337 189 A HA 0.888 5.211 4.320 0.004 0.000 0.329 189 A C -1.498 175.544 177.584 -0.903 0.000 1.146 189 A CA -0.490 51.228 52.037 -0.531 0.000 0.800 189 A CB 0.370 19.143 19.000 -0.379 0.000 1.220 189 A HN 0.603 nan 8.150 nan 0.000 0.472 190 F N 0.798 120.608 119.950 -0.234 0.000 2.539 190 F HA 0.627 5.156 4.527 0.003 0.000 0.318 190 F C 0.470 176.182 175.800 -0.148 0.000 1.135 190 F CA -0.342 57.565 58.000 -0.155 0.000 0.915 190 F CB 2.410 41.358 39.000 -0.086 0.000 1.176 190 F HN 0.703 nan 8.300 nan 0.000 0.440 191 A N 4.437 127.232 122.820 -0.042 0.000 2.303 191 A HA 0.915 5.237 4.320 0.004 0.000 0.320 191 A C -1.274 176.245 177.584 -0.109 0.000 1.192 191 A CA -0.454 51.355 52.037 -0.380 0.000 0.821 191 A CB 0.438 19.030 19.000 -0.679 0.000 1.188 191 A HN 0.742 nan 8.150 nan 0.000 0.492 192 F N -0.312 119.510 119.950 -0.214 0.000 2.713 192 F HA 0.790 5.319 4.527 0.004 0.000 0.311 192 F C -1.379 174.487 175.800 0.110 0.000 1.141 192 F CA -1.796 56.266 58.000 0.103 0.000 0.939 192 F CB 0.631 39.713 39.000 0.136 0.000 1.325 192 F HN 0.379 nan 8.300 nan 0.000 0.453 193 F N 1.075 121.388 119.950 0.606 0.000 2.370 193 F HA 0.488 5.017 4.527 0.003 0.000 0.319 193 F C 1.073 177.186 175.800 0.522 0.000 1.129 193 F CA -0.630 57.648 58.000 0.464 0.000 1.109 193 F CB 0.655 39.870 39.000 0.359 0.000 1.262 193 F HN 0.642 nan 8.300 nan 0.000 0.534 194 R N 3.851 124.745 120.500 0.655 0.000 2.501 194 R HA 0.022 4.364 4.340 0.004 0.000 0.319 194 R C -2.416 174.104 176.300 0.365 0.000 0.913 194 R CA -0.971 55.436 56.100 0.511 0.000 1.104 194 R CB -0.323 30.243 30.300 0.443 0.000 0.901 194 R HN 0.307 nan 8.270 nan 0.000 0.407 195 P HA 0.106 nan 4.420 nan 0.000 0.278 195 P C -0.412 176.948 177.300 0.099 0.000 1.258 195 P CA -0.384 62.807 63.100 0.152 0.000 0.811 195 P CB 0.945 32.663 31.700 0.030 0.000 1.063 196 E N 0.618 120.864 120.200 0.077 0.000 2.112 196 E HA -0.005 4.348 4.350 0.004 0.000 0.190 196 E C 0.706 177.325 176.600 0.031 0.000 0.979 196 E CA 1.156 57.588 56.400 0.054 0.000 0.814 196 E CB 0.140 29.868 29.700 0.046 0.000 0.762 196 E HN 0.490 nan 8.360 nan 0.000 0.460 197 R N -2.389 118.122 120.500 0.019 0.000 2.817 197 R HA 0.506 4.848 4.340 0.004 0.000 0.268 197 R C 0.439 176.727 176.300 -0.020 0.000 1.027 197 R CA -0.125 55.976 56.100 0.001 0.000 0.928 197 R CB 1.934 32.233 30.300 -0.000 0.000 1.228 197 R HN 0.128 nan 8.270 nan 0.000 0.469 198 G N 0.383 109.165 108.800 -0.030 0.000 2.213 198 G HA2 -0.240 3.722 3.960 0.004 0.000 0.236 198 G HA3 -0.240 3.722 3.960 0.004 0.000 0.236 198 G C -0.386 174.471 174.900 -0.072 0.000 0.991 198 G CA 0.129 45.197 45.100 -0.053 0.000 0.629 198 G HN 0.408 nan 8.290 nan 0.000 0.517 199 L N 1.004 122.189 121.223 -0.064 0.000 2.372 199 L HA 0.684 5.026 4.340 0.004 0.000 0.273 199 L C -0.538 176.306 176.870 -0.045 0.000 0.989 199 L CA -0.792 54.001 54.840 -0.078 0.000 0.841 199 L CB 1.001 42.979 42.059 -0.135 0.000 1.225 199 L HN 0.055 nan 8.230 nan 0.000 0.414 200 K N 4.106 124.488 120.400 -0.030 0.000 2.235 200 K HA 0.471 4.793 4.320 0.004 0.000 0.266 200 K C -0.745 175.860 176.600 0.009 0.000 0.980 200 K CA -0.808 55.476 56.287 -0.005 0.000 0.849 200 K CB 2.575 35.073 32.500 -0.003 0.000 1.098 200 K HN 0.319 nan 8.250 nan 0.000 0.445 201 V N 2.749 122.681 119.914 0.031 0.000 2.740 201 V HA 0.041 4.163 4.120 0.004 0.000 0.303 201 V C 1.307 177.427 176.094 0.044 0.000 1.054 201 V CA 0.074 62.406 62.300 0.053 0.000 1.106 201 V CB 1.050 32.917 31.823 0.073 0.000 0.957 201 V HN 0.986 nan 8.190 nan 0.000 0.486 202 G N 4.460 113.290 108.800 0.051 0.000 2.466 202 G HA2 0.185 4.147 3.960 0.004 0.000 0.279 202 G HA3 0.185 4.147 3.960 0.004 0.000 0.279 202 G C -0.030 174.899 174.900 0.047 0.000 1.410 202 G CA -0.539 44.587 45.100 0.043 0.000 1.065 202 G HN 0.721 nan 8.290 nan 0.000 0.547 203 R N 0.132 120.661 120.500 0.048 0.000 2.352 203 R HA 0.219 4.561 4.340 0.004 0.000 0.304 203 R C -0.639 175.698 176.300 0.061 0.000 1.104 203 R CA -0.645 55.484 56.100 0.049 0.000 0.991 203 R CB 1.378 31.701 30.300 0.038 0.000 1.140 203 R HN 0.438 nan 8.270 nan 0.000 0.540 204 K N 2.482 122.921 120.400 0.064 0.000 2.351 204 K HA -0.220 4.102 4.320 0.004 0.000 0.247 204 K C -0.345 176.298 176.600 0.072 0.000 1.174 204 K CA 1.154 57.482 56.287 0.069 0.000 1.214 204 K CB 0.085 32.620 32.500 0.060 0.000 0.740 204 K HN 0.503 nan 8.250 nan 0.000 0.513 205 E N 2.993 123.248 120.200 0.091 0.000 2.216 205 E HA 0.077 4.429 4.350 0.004 0.000 0.279 205 E C -0.333 176.307 176.600 0.067 0.000 0.997 205 E CA -0.802 55.654 56.400 0.093 0.000 0.817 205 E CB 1.165 30.954 29.700 0.149 0.000 1.096 205 E HN 0.304 nan 8.360 nan 0.000 0.393 206 E N 2.642 122.871 120.200 0.049 0.000 2.373 206 E HA 0.142 4.494 4.350 0.004 0.000 0.267 206 E C -0.470 176.138 176.600 0.013 0.000 1.032 206 E CA 0.216 56.634 56.400 0.030 0.000 0.889 206 E CB 0.856 30.572 29.700 0.026 0.000 0.984 206 E HN 0.295 nan 8.360 nan 0.000 0.425 207 K N 1.321 121.719 120.400 -0.003 0.000 2.221 207 K HA 0.218 4.541 4.320 0.004 0.000 0.243 207 K C 1.023 177.612 176.600 -0.019 0.000 0.968 207 K CA -0.840 55.428 56.287 -0.031 0.000 0.846 207 K CB 1.456 33.923 32.500 -0.055 0.000 1.141 207 K HN 0.147 nan 8.250 nan 0.000 0.434 208 L N 0.572 121.780 121.223 -0.025 0.000 2.083 208 L HA 0.010 4.352 4.340 0.004 0.000 0.209 208 L C 0.585 177.459 176.870 0.006 0.000 1.083 208 L CA 2.026 56.871 54.840 0.008 0.000 0.752 208 L CB -0.283 41.789 42.059 0.023 0.000 0.899 208 L HN 0.800 nan 8.230 nan 0.000 0.433 209 G N -3.191 105.592 108.800 -0.028 0.000 2.815 209 G HA2 0.394 4.356 3.960 0.004 0.000 0.305 209 G HA3 0.394 4.356 3.960 0.004 0.000 0.305 209 G C -0.515 174.362 174.900 -0.038 0.000 1.277 209 G CA -0.335 44.748 45.100 -0.030 0.000 0.795 209 G HN 0.059 nan 8.290 nan 0.000 0.528 210 L N 0.134 121.335 121.223 -0.036 0.000 3.742 210 L HA -0.275 4.067 4.340 0.004 0.000 0.431 210 L C 2.078 178.941 176.870 -0.012 0.000 1.220 210 L CA 0.396 55.219 54.840 -0.028 0.000 0.863 210 L CB -2.268 39.768 42.059 -0.039 0.000 1.751 210 L HN 0.679 nan 8.230 nan 0.000 0.922 211 T N -0.436 114.112 114.554 -0.010 0.000 2.592 211 T HA -0.331 4.022 4.350 0.004 0.000 0.267 211 T C 1.776 176.489 174.700 0.023 0.000 1.060 211 T CA 2.113 64.215 62.100 0.003 0.000 1.167 211 T CB -0.145 68.722 68.868 -0.002 0.000 0.863 211 T HN 0.708 nan 8.240 nan 0.000 0.431 212 A N 1.700 124.531 122.820 0.019 0.000 2.239 212 A HA 0.233 4.555 4.320 0.004 0.000 0.209 212 A C 1.403 179.046 177.584 0.098 0.000 1.171 212 A CA 0.357 52.419 52.037 0.041 0.000 0.768 212 A CB -0.575 18.417 19.000 -0.013 0.000 0.790 212 A HN 0.565 nan 8.150 nan 0.000 0.478 213 S N 0.196 115.944 115.700 0.081 0.000 2.523 213 S HA 0.323 4.795 4.470 0.004 0.000 0.275 213 S C -0.456 174.228 174.600 0.139 0.000 1.281 213 S CA -0.526 57.751 58.200 0.129 0.000 1.050 213 S CB 1.010 64.252 63.200 0.069 0.000 0.937 213 S HN 0.297 nan 8.310 nan 0.000 0.492 214 D N 2.271 122.773 120.400 0.169 0.000 2.346 214 D HA 0.286 4.928 4.640 0.004 0.000 0.260 214 D C -0.694 175.638 176.300 0.054 0.000 1.252 214 D CA 0.345 54.369 54.000 0.039 0.000 0.895 214 D CB 0.353 41.046 40.800 -0.179 0.000 1.097 214 D HN 0.554 nan 8.370 nan 0.000 0.489 215 T N 2.685 117.279 114.554 0.067 0.000 2.840 215 T HA 0.756 5.108 4.350 0.004 0.000 0.287 215 T C -0.763 174.010 174.700 0.121 0.000 0.991 215 T CA -0.671 61.489 62.100 0.100 0.000 0.964 215 T CB 1.477 70.397 68.868 0.085 0.000 0.954 215 T HN 0.457 nan 8.240 nan 0.000 0.438 216 A N 2.735 125.640 122.820 0.142 0.000 2.606 216 A HA 0.754 5.076 4.320 0.004 0.000 0.293 216 A C -0.980 176.678 177.584 0.123 0.000 1.082 216 A CA -0.892 51.223 52.037 0.130 0.000 0.685 216 A CB 1.651 20.713 19.000 0.103 0.000 1.284 216 A HN 0.694 nan 8.150 nan 0.000 0.408 217 Q N 0.616 120.467 119.800 0.086 0.000 2.293 217 Q HA 0.629 4.971 4.340 0.004 0.000 0.251 217 Q C -1.493 174.532 176.000 0.041 0.000 0.930 217 Q CA -0.273 55.550 55.803 0.034 0.000 0.893 217 Q CB 0.660 29.398 28.738 0.000 0.000 1.215 217 Q HN 0.663 nan 8.270 nan 0.000 0.425 218 L N 5.206 126.444 121.223 0.025 0.000 2.333 218 L HA 0.503 4.845 4.340 0.004 0.000 0.280 218 L C -0.620 176.246 176.870 -0.006 0.000 1.004 218 L CA -0.678 54.177 54.840 0.025 0.000 0.820 218 L CB 1.552 43.640 42.059 0.048 0.000 1.247 218 L HN 0.627 nan 8.230 nan 0.000 0.416 219 I N 4.892 125.455 120.570 -0.012 0.000 2.328 219 I HA 0.313 4.485 4.170 0.004 0.000 0.287 219 I C -0.450 175.647 176.117 -0.034 0.000 1.012 219 I CA -0.339 60.947 61.300 -0.022 0.000 1.195 219 I CB 1.309 39.299 38.000 -0.016 0.000 1.350 219 I HN 0.388 nan 8.210 nan 0.000 0.464 220 L N 6.745 127.944 121.223 -0.040 0.000 2.264 220 L HA 0.398 4.741 4.340 0.004 0.000 0.287 220 L C -0.101 176.738 176.870 -0.052 0.000 1.039 220 L CA -0.466 54.341 54.840 -0.055 0.000 0.829 220 L CB 0.637 42.659 42.059 -0.062 0.000 1.211 220 L HN 0.492 nan 8.230 nan 0.000 0.427 221 E N 3.814 123.984 120.200 -0.050 0.000 2.073 221 E HA 0.105 4.458 4.350 0.004 0.000 0.269 221 E C -0.580 175.995 176.600 -0.041 0.000 0.917 221 E CA -0.402 55.975 56.400 -0.039 0.000 0.757 221 E CB 1.204 30.887 29.700 -0.029 0.000 1.111 221 E HN 0.464 nan 8.360 nan 0.000 0.410 222 D N 1.874 122.251 120.400 -0.037 0.000 2.779 222 D HA -0.230 4.412 4.640 0.004 0.000 0.223 222 D C -0.042 176.241 176.300 -0.028 0.000 1.227 222 D CA 0.564 54.548 54.000 -0.026 0.000 0.653 222 D CB -0.658 40.134 40.800 -0.014 0.000 0.973 222 D HN 0.245 nan 8.370 nan 0.000 0.402 223 L N 0.935 122.113 121.223 -0.076 0.000 2.360 223 L HA 0.370 4.712 4.340 0.004 0.000 0.276 223 L C -0.522 176.278 176.870 -0.116 0.000 1.121 223 L CA -0.291 54.473 54.840 -0.126 0.000 0.845 223 L CB 0.557 42.474 42.059 -0.235 0.000 1.143 223 L HN 0.036 nan 8.230 nan 0.000 0.452 224 F N 6.628 126.460 119.950 -0.197 0.000 2.404 224 F HA 0.637 5.166 4.527 0.004 0.000 0.339 224 F C -0.459 175.225 175.800 -0.195 0.000 1.105 224 F CA -0.456 57.453 58.000 -0.153 0.000 1.087 224 F CB 1.256 40.205 39.000 -0.086 0.000 1.143 224 F HN 0.418 nan 8.300 nan 0.000 0.491 225 V N 5.112 124.350 119.914 -1.127 0.000 2.760 225 V HA 0.665 4.787 4.120 0.004 0.000 0.309 225 V C -2.739 172.832 176.094 -0.872 0.000 1.077 225 V CA -2.281 59.544 62.300 -0.791 0.000 0.910 225 V CB 1.434 32.984 31.823 -0.455 0.000 1.008 225 V HN 0.675 nan 8.190 nan 0.000 0.424 226 P HA 0.147 nan 4.420 nan 0.000 0.272 226 P C 0.482 177.838 177.300 0.092 0.000 1.254 226 P CA 0.158 63.193 63.100 -0.109 0.000 0.795 226 P CB 0.939 32.698 31.700 0.098 0.000 1.022 227 E N 0.749 121.041 120.200 0.153 0.000 2.085 227 E HA -0.187 4.165 4.350 0.004 0.000 0.194 227 E C 1.370 178.131 176.600 0.269 0.000 0.994 227 E CA 1.620 58.160 56.400 0.232 0.000 0.801 227 E CB -0.519 29.273 29.700 0.154 0.000 0.743 227 E HN 0.528 nan 8.360 nan 0.000 0.453 228 E N 0.468 120.792 120.200 0.207 0.000 2.533 228 E HA -0.002 4.350 4.350 0.004 0.000 0.201 228 E C 1.334 178.078 176.600 0.240 0.000 1.097 228 E CA 0.595 57.115 56.400 0.200 0.000 0.887 228 E CB -0.216 29.587 29.700 0.171 0.000 0.855 228 E HN 0.247 nan 8.360 nan 0.000 0.540 229 A N 0.401 123.386 122.820 0.274 0.000 1.984 229 A HA 0.073 4.395 4.320 0.004 0.000 0.214 229 A C 1.014 178.715 177.584 0.195 0.000 1.173 229 A CA -0.242 51.976 52.037 0.302 0.000 0.673 229 A CB -0.158 19.044 19.000 0.336 0.000 0.830 229 A HN 0.314 nan 8.150 nan 0.000 0.453 230 L N 0.910 122.223 121.223 0.150 0.000 2.615 230 L HA 0.242 4.585 4.340 0.004 0.000 0.271 230 L C -0.354 176.393 176.870 -0.204 0.000 1.183 230 L CA 0.214 54.916 54.840 -0.230 0.000 0.933 230 L CB 0.212 42.247 42.059 -0.041 0.000 1.199 230 L HN 0.265 nan 8.230 nan 0.000 0.487 231 L N 7.369 128.370 121.223 -0.370 0.000 2.262 231 L HA 0.805 5.148 4.340 0.004 0.000 0.288 231 L C 0.417 177.170 176.870 -0.195 0.000 1.035 231 L CA 1.027 55.713 54.840 -0.257 0.000 0.820 231 L CB 0.271 42.101 42.059 -0.383 0.000 1.204 231 L HN 0.952 nan 8.230 nan 0.000 0.424 232 G N 3.759 112.509 108.800 -0.083 0.000 2.587 232 G HA2 -0.194 3.768 3.960 0.004 0.000 0.212 232 G HA3 -0.194 3.768 3.960 0.004 0.000 0.212 232 G C -0.576 174.308 174.900 -0.026 0.000 1.327 232 G CA -0.134 44.951 45.100 -0.024 0.000 0.898 232 G HN 0.839 nan 8.290 nan 0.000 0.551 233 E N 0.014 120.221 120.200 0.012 0.000 2.301 233 E HA 0.428 4.780 4.350 0.004 0.000 0.275 233 E C 1.037 177.645 176.600 0.014 0.000 1.030 233 E CA -0.680 55.739 56.400 0.032 0.000 0.852 233 E CB 0.534 30.272 29.700 0.062 0.000 1.060 233 E HN 0.622 nan 8.360 nan 0.000 0.401 234 R N 2.640 123.161 120.500 0.034 0.000 2.538 234 R HA -0.008 4.334 4.340 0.004 0.000 0.282 234 R C 0.740 177.074 176.300 0.058 0.000 1.009 234 R CA 1.357 57.478 56.100 0.035 0.000 1.063 234 R CB -0.119 30.271 30.300 0.150 0.000 0.945 234 R HN 0.850 nan 8.270 nan 0.000 0.414 235 G N 3.669 112.482 108.800 0.021 0.000 2.189 235 G HA2 -0.272 3.690 3.960 0.004 0.000 0.267 235 G HA3 -0.272 3.690 3.960 0.004 0.000 0.267 235 G C 0.337 175.301 174.900 0.107 0.000 0.975 235 G CA 0.581 45.716 45.100 0.058 0.000 0.644 235 G HN 0.610 nan 8.290 nan 0.000 0.537 236 K N 0.220 120.691 120.400 0.118 0.000 2.478 236 K HA 0.325 4.647 4.320 0.004 0.000 0.205 236 K C 2.086 178.771 176.600 0.141 0.000 1.033 236 K CA 0.529 56.978 56.287 0.270 0.000 1.091 236 K CB 0.431 33.113 32.500 0.303 0.000 0.844 236 K HN 0.320 nan 8.250 nan 0.000 0.507 237 G N 0.633 109.438 108.800 0.008 0.000 2.418 237 G HA2 -0.261 3.701 3.960 0.004 0.000 0.217 237 G HA3 -0.261 3.701 3.960 0.004 0.000 0.217 237 G C 1.307 176.191 174.900 -0.026 0.000 1.158 237 G CA 0.210 45.312 45.100 0.002 0.000 0.771 237 G HN 0.243 nan 8.290 nan 0.000 0.545 238 F N 0.938 120.715 119.950 -0.287 0.000 2.202 238 F HA -0.093 4.436 4.527 0.004 0.000 0.301 238 F C 2.422 178.041 175.800 -0.302 0.000 1.082 238 F CA 1.110 58.919 58.000 -0.318 0.000 1.313 238 F CB -0.223 38.537 39.000 -0.401 0.000 1.024 238 F HN 0.291 nan 8.300 nan 0.000 0.495 239 Y N -0.266 120.065 120.300 0.052 0.000 2.274 239 Y HA -0.236 4.316 4.550 0.004 0.000 0.290 239 Y C 2.289 178.110 175.900 -0.132 0.000 1.145 239 Y CA 0.956 59.027 58.100 -0.049 0.000 1.203 239 Y CB -0.533 37.926 38.460 -0.001 0.000 0.984 239 Y HN 0.013 nan 8.280 nan 0.000 0.533 240 D N -0.508 119.883 120.400 -0.014 0.000 2.194 240 D HA -0.109 4.533 4.640 0.004 0.000 0.204 240 D C 2.301 178.425 176.300 -0.292 0.000 0.964 240 D CA 0.818 54.752 54.000 -0.110 0.000 0.846 240 D CB -0.310 40.469 40.800 -0.035 0.000 0.962 240 D HN 0.160 nan 8.370 nan 0.000 0.490 241 V N 1.387 121.110 119.914 -0.318 0.000 2.287 241 V HA -0.227 3.895 4.120 0.004 0.000 0.248 241 V C 2.646 178.546 176.094 -0.323 0.000 1.053 241 V CA 1.190 63.313 62.300 -0.296 0.000 1.027 241 V CB -0.458 31.127 31.823 -0.398 0.000 0.646 241 V HN 0.210 nan 8.190 nan 0.000 0.447 242 L N -0.674 120.291 121.223 -0.430 0.000 2.079 242 L HA -0.208 4.134 4.340 0.004 0.000 0.210 242 L C 2.763 179.490 176.870 -0.238 0.000 1.081 242 L CA 1.711 56.358 54.840 -0.322 0.000 0.752 242 L CB -0.569 41.336 42.059 -0.257 0.000 0.896 242 L HN 0.276 nan 8.230 nan 0.000 0.433 243 R N -0.809 119.561 120.500 -0.216 0.000 2.073 243 R HA -0.093 4.249 4.340 0.004 0.000 0.229 243 R C 2.264 178.450 176.300 -0.191 0.000 1.120 243 R CA 0.960 56.942 56.100 -0.196 0.000 0.967 243 R CB -0.499 29.724 30.300 -0.128 0.000 0.862 243 R HN 0.127 nan 8.270 nan 0.000 0.436 244 V N 1.735 121.499 119.914 -0.250 0.000 2.332 244 V HA -0.254 3.869 4.120 0.004 0.000 0.248 244 V C 2.287 178.197 176.094 -0.307 0.000 1.055 244 V CA 1.745 63.854 62.300 -0.318 0.000 1.038 244 V CB -0.418 31.118 31.823 -0.478 0.000 0.651 244 V HN 0.292 nan 8.190 nan 0.000 0.450 245 L N -0.425 120.641 121.223 -0.261 0.000 2.083 245 L HA -0.179 4.163 4.340 0.004 0.000 0.209 245 L C 2.384 179.171 176.870 -0.138 0.000 1.083 245 L CA 1.493 56.215 54.840 -0.196 0.000 0.752 245 L CB -0.764 41.224 42.059 -0.118 0.000 0.899 245 L HN 0.338 nan 8.230 nan 0.000 0.433 246 D N 0.176 120.479 120.400 -0.162 0.000 2.123 246 D HA -0.157 4.486 4.640 0.004 0.000 0.196 246 D C 2.101 178.448 176.300 0.077 0.000 0.992 246 D CA 1.609 55.514 54.000 -0.158 0.000 0.833 246 D CB -0.320 40.171 40.800 -0.515 0.000 0.954 246 D HN 0.360 nan 8.370 nan 0.000 0.455 247 G N 0.226 109.089 108.800 0.105 0.000 2.402 247 G HA2 -0.135 3.827 3.960 0.004 0.000 0.216 247 G HA3 -0.135 3.827 3.960 0.004 0.000 0.216 247 G C 1.720 176.643 174.900 0.038 0.000 1.162 247 G CA 0.955 46.151 45.100 0.159 0.000 0.777 247 G HN 0.395 nan 8.290 nan 0.000 0.539 248 G N 0.627 109.384 108.800 -0.071 0.000 2.442 248 G HA2 -0.194 3.768 3.960 0.004 0.000 0.219 248 G HA3 -0.194 3.768 3.960 0.004 0.000 0.219 248 G C 1.940 176.809 174.900 -0.052 0.000 1.141 248 G CA 0.803 45.842 45.100 -0.101 0.000 0.763 248 G HN 0.444 nan 8.290 nan 0.000 0.554 249 R N -0.163 120.321 120.500 -0.028 0.000 2.120 249 R HA 0.067 4.409 4.340 0.004 0.000 0.234 249 R C 2.519 178.821 176.300 0.002 0.000 1.123 249 R CA 0.921 57.015 56.100 -0.009 0.000 0.975 249 R CB -0.327 29.977 30.300 0.008 0.000 0.866 249 R HN 0.402 nan 8.270 nan 0.000 0.446 250 I N -0.199 120.392 120.570 0.034 0.000 2.226 250 I HA -0.182 3.990 4.170 0.004 0.000 0.245 250 I C 2.520 178.558 176.117 -0.132 0.000 1.100 250 I CA 1.461 62.769 61.300 0.013 0.000 1.374 250 I CB -0.694 37.346 38.000 0.067 0.000 1.057 250 I HN 0.314 nan 8.210 nan 0.000 0.413 251 G N 1.558 110.293 108.800 -0.108 0.000 2.421 251 G HA2 -0.198 3.765 3.960 0.004 0.000 0.216 251 G HA3 -0.198 3.765 3.960 0.004 0.000 0.216 251 G C 1.577 176.342 174.900 -0.225 0.000 1.171 251 G CA 0.469 45.445 45.100 -0.206 0.000 0.775 251 G HN 0.176 nan 8.290 nan 0.000 0.543 252 I N 1.935 122.423 120.570 -0.137 0.000 2.286 252 I HA -0.098 4.074 4.170 0.004 0.000 0.248 252 I C 3.244 179.284 176.117 -0.129 0.000 1.115 252 I CA 1.023 62.252 61.300 -0.119 0.000 1.392 252 I CB -1.382 36.574 38.000 -0.073 0.000 1.065 252 I HN 0.257 nan 8.210 nan 0.000 0.418 253 A N 1.126 123.878 122.820 -0.114 0.000 1.883 253 A HA -0.163 4.159 4.320 0.004 0.000 0.217 253 A C 2.585 180.074 177.584 -0.160 0.000 1.186 253 A CA 2.241 54.239 52.037 -0.064 0.000 0.624 253 A CB -0.851 18.173 19.000 0.040 0.000 0.822 253 A HN 0.413 nan 8.150 nan 0.000 0.444 254 A N -0.820 121.716 122.820 -0.473 0.000 1.933 254 A HA -0.122 4.200 4.320 0.004 0.000 0.218 254 A C 2.267 179.672 177.584 -0.298 0.000 1.175 254 A CA 1.860 53.492 52.037 -0.675 0.000 0.628 254 A CB -0.538 17.827 19.000 -1.057 0.000 0.814 254 A HN 0.642 nan 8.150 nan 0.000 0.444 255 M N -0.295 119.153 119.600 -0.253 0.000 2.086 255 M HA -0.157 4.325 4.480 0.004 0.000 0.261 255 M C 2.285 178.508 176.300 -0.129 0.000 1.067 255 M CA 1.810 57.006 55.300 -0.173 0.000 1.116 255 M CB -0.288 32.220 32.600 -0.153 0.000 1.348 255 M HN 0.421 nan 8.290 nan 0.000 0.407 256 A N -0.225 122.527 122.820 -0.113 0.000 1.877 256 A HA -0.132 4.190 4.320 0.004 0.000 0.216 256 A C 2.049 179.593 177.584 -0.067 0.000 1.186 256 A CA 1.970 53.951 52.037 -0.093 0.000 0.620 256 A CB -1.219 17.736 19.000 -0.074 0.000 0.822 256 A HN 0.429 nan 8.150 nan 0.000 0.443 257 V N 0.045 119.949 119.914 -0.015 0.000 2.287 257 V HA -0.233 3.889 4.120 0.004 0.000 0.248 257 V C 2.837 178.933 176.094 0.003 0.000 1.053 257 V CA 2.100 64.424 62.300 0.040 0.000 1.027 257 V CB -1.549 30.381 31.823 0.177 0.000 0.646 257 V HN 0.636 nan 8.190 nan 0.000 0.447 258 G N -0.426 108.363 108.800 -0.019 0.000 2.446 258 G HA2 -0.250 3.712 3.960 0.004 0.000 0.217 258 G HA3 -0.250 3.712 3.960 0.004 0.000 0.217 258 G C 1.613 176.433 174.900 -0.132 0.000 1.168 258 G CA 1.162 46.255 45.100 -0.013 0.000 0.771 258 G HN 0.467 nan 8.290 nan 0.000 0.551 259 L N 0.666 121.779 121.223 -0.184 0.000 2.056 259 L HA 0.042 4.384 4.340 0.004 0.000 0.207 259 L C 3.187 179.859 176.870 -0.331 0.000 1.078 259 L CA 1.055 55.715 54.840 -0.300 0.000 0.749 259 L CB -0.568 41.374 42.059 -0.195 0.000 0.901 259 L HN 0.330 nan 8.230 nan 0.000 0.433 260 G N -1.087 107.603 108.800 -0.183 0.000 2.418 260 G HA2 -0.326 3.636 3.960 0.004 0.000 0.217 260 G HA3 -0.326 3.636 3.960 0.004 0.000 0.217 260 G C 1.502 176.321 174.900 -0.136 0.000 1.158 260 G CA 0.630 45.651 45.100 -0.131 0.000 0.771 260 G HN 0.262 nan 8.290 nan 0.000 0.545 261 Q N 0.664 120.405 119.800 -0.097 0.000 2.124 261 Q HA 0.099 4.442 4.340 0.004 0.000 0.202 261 Q C 2.668 178.589 176.000 -0.132 0.000 0.977 261 Q CA 1.832 57.627 55.803 -0.014 0.000 0.850 261 Q CB -0.559 28.254 28.738 0.125 0.000 0.901 261 Q HN 0.382 nan 8.270 nan 0.000 0.429 262 A N 0.195 122.683 122.820 -0.554 0.000 1.877 262 A HA -0.093 4.229 4.320 0.004 0.000 0.216 262 A C 2.291 179.480 177.584 -0.658 0.000 1.186 262 A CA 1.961 53.324 52.037 -1.122 0.000 0.620 262 A CB -1.252 16.701 19.000 -1.745 0.000 0.822 262 A HN 0.511 nan 8.150 nan 0.000 0.443 263 A N -0.560 121.913 122.820 -0.579 0.000 1.902 263 A HA -0.026 4.296 4.320 0.004 0.000 0.217 263 A C 2.150 179.771 177.584 0.062 0.000 1.181 263 A CA 1.782 53.764 52.037 -0.092 0.000 0.623 263 A CB -0.650 18.356 19.000 0.011 0.000 0.818 263 A HN 0.750 nan 8.150 nan 0.000 0.443 264 L N 0.258 121.484 121.223 0.005 0.000 1.994 264 L HA -0.171 4.171 4.340 0.004 0.000 0.208 264 L C 1.637 178.563 176.870 0.095 0.000 1.071 264 L CA 2.699 57.576 54.840 0.061 0.000 0.745 264 L CB -0.844 41.239 42.059 0.041 0.000 0.892 264 L HN 0.332 nan 8.230 nan 0.000 0.431 265 D N -1.514 118.938 120.400 0.087 0.000 2.149 265 D HA -0.256 4.386 4.640 0.004 0.000 0.198 265 D C 2.019 178.411 176.300 0.154 0.000 0.990 265 D CA 1.658 55.732 54.000 0.123 0.000 0.839 265 D CB -0.349 40.558 40.800 0.179 0.000 0.948 265 D HN 0.503 nan 8.370 nan 0.000 0.460 266 Y N 1.314 121.657 120.300 0.070 0.000 2.114 266 Y HA -0.172 4.381 4.550 0.004 0.000 0.284 266 Y C 2.326 178.309 175.900 0.138 0.000 1.143 266 Y CA 1.834 60.010 58.100 0.125 0.000 1.135 266 Y CB -0.355 38.218 38.460 0.187 0.000 0.980 266 Y HN -0.041 nan 8.280 nan 0.000 0.499 267 A N -0.011 122.970 122.820 0.268 0.000 1.972 267 A HA -0.165 4.157 4.320 0.004 0.000 0.219 267 A C 2.334 180.003 177.584 0.141 0.000 1.169 267 A CA 1.569 53.726 52.037 0.200 0.000 0.635 267 A CB -1.098 18.010 19.000 0.180 0.000 0.810 267 A HN 0.621 nan 8.150 nan 0.000 0.446 268 L N -0.815 120.469 121.223 0.102 0.000 2.017 268 L HA -0.167 4.175 4.340 0.004 0.000 0.208 268 L C 2.935 179.821 176.870 0.027 0.000 1.073 268 L CA 1.412 56.290 54.840 0.064 0.000 0.745 268 L CB -0.410 41.685 42.059 0.061 0.000 0.894 268 L HN 0.421 nan 8.230 nan 0.000 0.432 269 A N -1.066 121.757 122.820 0.004 0.000 1.902 269 A HA -0.306 4.017 4.320 0.004 0.000 0.217 269 A C 2.104 179.644 177.584 -0.073 0.000 1.181 269 A CA 1.706 53.716 52.037 -0.044 0.000 0.623 269 A CB -1.039 17.919 19.000 -0.070 0.000 0.818 269 A HN 0.589 nan 8.150 nan 0.000 0.443 270 Y N 0.690 120.859 120.300 -0.218 0.000 2.070 270 Y HA -0.145 4.407 4.550 0.003 0.000 0.280 270 Y C 2.723 178.547 175.900 -0.127 0.000 1.148 270 Y CA 1.607 59.581 58.100 -0.210 0.000 1.125 270 Y CB -0.770 37.556 38.460 -0.223 0.000 0.975 270 Y HN 0.313 nan 8.280 nan 0.000 0.492 271 A N 0.381 123.198 122.820 -0.006 0.000 1.927 271 A HA -0.354 3.968 4.320 0.004 0.000 0.220 271 A C 2.311 179.792 177.584 -0.171 0.000 1.185 271 A CA 2.405 54.396 52.037 -0.076 0.000 0.639 271 A CB -0.978 18.043 19.000 0.036 0.000 0.820 271 A HN 0.592 nan 8.150 nan 0.000 0.451 272 K N -1.093 119.227 120.400 -0.133 0.000 2.097 272 K HA -0.094 4.228 4.320 0.004 0.000 0.206 272 K C 1.923 178.420 176.600 -0.172 0.000 1.049 272 K CA 1.406 57.617 56.287 -0.126 0.000 0.933 272 K CB -0.376 32.074 32.500 -0.083 0.000 0.717 272 K HN 0.446 nan 8.250 nan 0.000 0.442 273 G N 0.605 109.263 108.800 -0.237 0.000 2.557 273 G HA2 -0.107 3.855 3.960 0.004 0.000 0.213 273 G HA3 -0.107 3.855 3.960 0.004 0.000 0.213 273 G C 0.045 174.755 174.900 -0.316 0.000 1.221 273 G CA -0.249 44.704 45.100 -0.245 0.000 0.832 273 G HN 0.222 nan 8.290 nan 0.000 0.556 274 R N 2.166 122.347 120.500 -0.531 0.000 2.566 274 R HA 0.112 4.455 4.340 0.004 0.000 0.273 274 R C 0.103 176.202 176.300 -0.334 0.000 0.981 274 R CA 0.557 56.330 56.100 -0.545 0.000 1.091 274 R CB -0.126 29.515 30.300 -1.099 0.000 0.924 274 R HN 0.626 nan 8.270 nan 0.000 0.411 275 E N 2.784 122.857 120.200 -0.211 0.000 2.312 275 E HA 0.731 5.083 4.350 0.004 0.000 0.267 275 E C -1.586 174.984 176.600 -0.051 0.000 0.894 275 E CA -1.341 54.971 56.400 -0.147 0.000 0.773 275 E CB 1.894 31.521 29.700 -0.122 0.000 1.241 275 E HN 0.579 nan 8.360 nan 0.000 0.432 276 A N 1.660 124.494 122.820 0.024 0.000 2.455 276 A HA 0.594 4.916 4.320 0.004 0.000 0.300 276 A C -0.781 177.112 177.584 0.515 0.000 1.040 276 A CA -0.834 51.354 52.037 0.252 0.000 0.697 276 A CB 0.167 19.474 19.000 0.513 0.000 1.265 276 A HN 0.743 nan 8.150 nan 0.000 0.407 277 F N 0.551 120.579 119.950 0.130 0.000 3.080 277 F HA -0.160 4.373 4.527 0.010 0.000 0.292 277 F C 1.478 177.332 175.800 0.091 0.000 0.891 277 F CA 1.681 59.769 58.000 0.146 0.000 1.086 277 F CB -1.442 37.729 39.000 0.285 0.000 1.095 277 F HN 2.111 nan 8.300 nan 0.000 0.633 278 G N 0.990 109.871 108.800 0.136 0.000 2.333 278 G HA2 -0.116 3.846 3.960 0.004 0.000 0.296 278 G HA3 -0.116 3.846 3.960 0.004 0.000 0.296 278 G C 0.007 174.931 174.900 0.040 0.000 1.059 278 G CA 0.295 45.435 45.100 0.066 0.000 1.050 278 G HN 1.278 nan 8.290 nan 0.000 0.508 279 R N -2.284 118.205 120.500 -0.017 0.000 3.964 279 R HA 0.290 4.633 4.340 0.004 0.000 0.244 279 R C -3.557 172.584 176.300 -0.265 0.000 1.004 279 R CA -1.738 54.288 56.100 -0.124 0.000 1.148 279 R CB -0.190 30.039 30.300 -0.117 0.000 1.234 279 R HN 0.014 nan 8.270 nan 0.000 0.567 280 P HA -0.037 nan 4.420 nan 0.000 0.260 280 P C 1.248 178.282 177.300 -0.443 0.000 1.172 280 P CA 0.109 63.040 63.100 -0.281 0.000 0.760 280 P CB 0.366 31.941 31.700 -0.208 0.000 0.773 281 I N 1.302 121.658 120.570 -0.356 0.000 2.657 281 I HA -0.203 3.969 4.170 0.004 0.000 0.261 281 I C 1.519 177.499 176.117 -0.227 0.000 1.212 281 I CA 1.505 62.602 61.300 -0.339 0.000 1.453 281 I CB -0.635 37.355 38.000 -0.017 0.000 1.092 281 I HN 0.183 nan 8.210 nan 0.000 0.452 282 A N 0.988 123.700 122.820 -0.179 0.000 2.119 282 A HA -0.111 4.211 4.320 0.004 0.000 0.217 282 A C 2.234 179.771 177.584 -0.078 0.000 1.153 282 A CA 1.154 53.147 52.037 -0.074 0.000 0.692 282 A CB -0.580 18.385 19.000 -0.058 0.000 0.799 282 A HN 0.600 nan 8.150 nan 0.000 0.458 283 E N -1.201 118.875 120.200 -0.206 0.000 2.427 283 E HA 0.061 4.413 4.350 0.004 0.000 0.196 283 E C -0.605 176.003 176.600 0.013 0.000 1.028 283 E CA -0.205 56.112 56.400 -0.139 0.000 0.864 283 E CB -0.031 29.537 29.700 -0.221 0.000 0.813 283 E HN 0.683 nan 8.360 nan 0.000 0.514 284 F N 0.839 120.760 119.950 -0.050 0.000 2.411 284 F HA 0.143 4.673 4.527 0.004 0.000 0.350 284 F C 1.381 177.113 175.800 -0.113 0.000 1.114 284 F CA -0.861 57.079 58.000 -0.100 0.000 1.135 284 F CB 1.067 40.000 39.000 -0.112 0.000 1.120 284 F HN -0.028 nan 8.300 nan 0.000 0.495 285 E N 2.620 122.810 120.200 -0.016 0.000 2.209 285 E HA -0.180 4.172 4.350 0.004 0.000 0.196 285 E C 2.238 178.643 176.600 -0.325 0.000 0.993 285 E CA 1.010 57.234 56.400 -0.293 0.000 0.819 285 E CB -0.104 29.166 29.700 -0.716 0.000 0.745 285 E HN 1.017 nan 8.360 nan 0.000 0.477 286 G N 1.216 109.904 108.800 -0.187 0.000 2.440 286 G HA2 -0.261 3.701 3.960 0.004 0.000 0.218 286 G HA3 -0.261 3.701 3.960 0.004 0.000 0.218 286 G C 1.745 176.673 174.900 0.048 0.000 1.154 286 G CA 0.920 45.965 45.100 -0.091 0.000 0.767 286 G HN 0.147 nan 8.290 nan 0.000 0.552 287 V N 1.626 121.602 119.914 0.103 0.000 2.302 287 V HA -0.145 3.977 4.120 0.004 0.000 0.243 287 V C 3.245 179.429 176.094 0.149 0.000 1.036 287 V CA 2.228 64.606 62.300 0.130 0.000 1.020 287 V CB -0.402 31.499 31.823 0.129 0.000 0.657 287 V HN 0.595 nan 8.190 nan 0.000 0.453 288 S N 0.086 115.883 115.700 0.161 0.000 2.383 288 S HA -0.201 4.271 4.470 0.004 0.000 0.229 288 S C 1.949 176.744 174.600 0.325 0.000 1.030 288 S CA 1.465 59.790 58.200 0.208 0.000 1.002 288 S CB -0.703 62.623 63.200 0.210 0.000 0.829 288 S HN 0.385 nan 8.310 nan 0.000 0.467 289 F N 2.497 122.473 119.950 0.043 0.000 2.186 289 F HA 0.145 4.674 4.527 0.004 0.000 0.299 289 F C 2.402 178.224 175.800 0.036 0.000 1.090 289 F CA 0.446 58.467 58.000 0.034 0.000 1.307 289 F CB -0.642 38.376 39.000 0.029 0.000 1.019 289 F HN 0.216 nan 8.300 nan 0.000 0.489 290 K N 0.087 120.631 120.400 0.239 0.000 2.026 290 K HA -0.144 4.178 4.320 0.004 0.000 0.208 290 K C 2.126 178.792 176.600 0.111 0.000 1.048 290 K CA 1.322 57.696 56.287 0.146 0.000 0.929 290 K CB -0.558 32.017 32.500 0.126 0.000 0.713 290 K HN 0.231 nan 8.250 nan 0.000 0.439 291 L N 0.679 121.971 121.223 0.115 0.000 2.012 291 L HA -0.238 4.104 4.340 0.004 0.000 0.210 291 L C 2.652 179.560 176.870 0.063 0.000 1.073 291 L CA 1.362 56.255 54.840 0.088 0.000 0.748 291 L CB -0.669 41.443 42.059 0.088 0.000 0.891 291 L HN 0.248 nan 8.230 nan 0.000 0.431 292 A N -0.225 122.629 122.820 0.057 0.000 1.873 292 A HA -0.216 4.106 4.320 0.004 0.000 0.215 292 A C 2.166 179.750 177.584 0.001 0.000 1.186 292 A CA 1.667 53.711 52.037 0.011 0.000 0.616 292 A CB -0.452 18.526 19.000 -0.037 0.000 0.823 292 A HN 0.433 nan 8.150 nan 0.000 0.442 293 E N -0.325 119.879 120.200 0.008 0.000 2.051 293 E HA -0.115 4.237 4.350 0.004 0.000 0.192 293 E C 2.311 178.929 176.600 0.029 0.000 0.991 293 E CA 1.063 57.470 56.400 0.011 0.000 0.799 293 E CB -0.275 29.439 29.700 0.024 0.000 0.748 293 E HN 0.612 nan 8.360 nan 0.000 0.449 294 A N 1.221 124.064 122.820 0.037 0.000 1.930 294 A HA -0.080 4.243 4.320 0.004 0.000 0.217 294 A C 2.349 179.955 177.584 0.037 0.000 1.175 294 A CA 1.575 53.633 52.037 0.035 0.000 0.627 294 A CB -0.600 18.425 19.000 0.042 0.000 0.815 294 A HN 0.298 nan 8.150 nan 0.000 0.443 295 A N -0.817 122.025 122.820 0.036 0.000 1.877 295 A HA -0.089 4.233 4.320 0.004 0.000 0.216 295 A C 2.323 179.926 177.584 0.032 0.000 1.186 295 A CA 2.339 54.395 52.037 0.032 0.000 0.620 295 A CB -1.316 17.699 19.000 0.025 0.000 0.822 295 A HN 0.426 nan 8.150 nan 0.000 0.443 296 T N -0.054 114.517 114.554 0.029 0.000 2.674 296 T HA -0.155 4.197 4.350 0.004 0.000 0.265 296 T C 1.808 176.557 174.700 0.082 0.000 1.039 296 T CA 1.721 63.840 62.100 0.031 0.000 1.150 296 T CB -0.305 68.573 68.868 0.016 0.000 0.864 296 T HN 0.641 nan 8.240 nan 0.000 0.427 297 E N 0.619 120.890 120.200 0.120 0.000 2.077 297 E HA -0.053 4.299 4.350 0.004 0.000 0.193 297 E C 2.241 178.993 176.600 0.253 0.000 0.989 297 E CA 0.823 57.369 56.400 0.244 0.000 0.800 297 E CB -0.279 29.486 29.700 0.109 0.000 0.746 297 E HN 0.394 nan 8.360 nan 0.000 0.452 298 L N 1.060 122.355 121.223 0.119 0.000 2.131 298 L HA -0.181 4.161 4.340 0.004 0.000 0.210 298 L C 2.381 179.307 176.870 0.094 0.000 1.092 298 L CA 0.835 55.736 54.840 0.101 0.000 0.759 298 L CB -0.272 41.819 42.059 0.054 0.000 0.903 298 L HN 0.119 nan 8.230 nan 0.000 0.435 299 E N 0.141 120.378 120.200 0.062 0.000 2.106 299 E HA -0.174 4.178 4.350 0.004 0.000 0.192 299 E C 2.285 178.887 176.600 0.002 0.000 0.984 299 E CA 1.266 57.671 56.400 0.010 0.000 0.806 299 E CB -0.058 29.630 29.700 -0.019 0.000 0.750 299 E HN 0.481 nan 8.360 nan 0.000 0.458 300 A N 1.647 124.495 122.820 0.047 0.000 1.898 300 A HA -0.048 4.274 4.320 0.004 0.000 0.216 300 A C 2.444 180.031 177.584 0.005 0.000 1.181 300 A CA 1.815 53.834 52.037 -0.030 0.000 0.620 300 A CB -0.535 18.409 19.000 -0.093 0.000 0.819 300 A HN 0.261 nan 8.150 nan 0.000 0.442 301 A N -0.268 122.710 122.820 0.263 0.000 1.902 301 A HA -0.192 4.130 4.320 0.004 0.000 0.217 301 A C 2.263 179.932 177.584 0.141 0.000 1.181 301 A CA 1.830 54.081 52.037 0.357 0.000 0.623 301 A CB -0.519 18.705 19.000 0.374 0.000 0.818 301 A HN 0.551 nan 8.150 nan 0.000 0.443 302 R N -0.367 120.143 120.500 0.016 0.000 2.081 302 R HA -0.067 4.275 4.340 0.004 0.000 0.235 302 R C 1.984 177.995 176.300 -0.482 0.000 1.131 302 R CA 1.528 57.450 56.100 -0.297 0.000 0.960 302 R CB -0.396 29.783 30.300 -0.202 0.000 0.856 302 R HN 0.541 nan 8.270 nan 0.000 0.436 303 L N 0.533 121.639 121.223 -0.195 0.000 2.083 303 L HA -0.191 4.151 4.340 0.004 0.000 0.209 303 L C 2.428 179.293 176.870 -0.008 0.000 1.083 303 L CA 1.065 55.861 54.840 -0.074 0.000 0.752 303 L CB -0.400 41.671 42.059 0.020 0.000 0.899 303 L HN 0.277 nan 8.230 nan 0.000 0.433 304 L N -0.776 120.434 121.223 -0.021 0.000 2.046 304 L HA -0.253 4.089 4.340 0.004 0.000 0.208 304 L C 2.775 179.719 176.870 0.124 0.000 1.077 304 L CA 1.413 56.281 54.840 0.047 0.000 0.747 304 L CB -0.685 41.397 42.059 0.038 0.000 0.896 304 L HN 0.370 nan 8.230 nan 0.000 0.432 305 Y N -0.774 119.572 120.300 0.077 0.000 2.373 305 Y HA -0.056 4.496 4.550 0.003 0.000 0.293 305 Y C 2.064 177.993 175.900 0.049 0.000 1.129 305 Y CA 0.642 58.776 58.100 0.057 0.000 1.226 305 Y CB -0.936 37.538 38.460 0.024 0.000 1.000 305 Y HN -0.016 nan 8.280 nan 0.000 0.549 306 L N 0.681 121.803 121.223 -0.170 0.000 2.056 306 L HA -0.147 4.195 4.340 0.004 0.000 0.207 306 L C 2.760 179.756 176.870 0.209 0.000 1.078 306 L CA 1.901 56.673 54.840 -0.113 0.000 0.749 306 L CB -0.537 41.220 42.059 -0.505 0.000 0.901 306 L HN 0.226 nan 8.230 nan 0.000 0.433 307 K N 0.631 121.233 120.400 0.336 0.000 2.002 307 K HA -0.212 4.110 4.320 0.004 0.000 0.209 307 K C 2.165 178.888 176.600 0.206 0.000 1.048 307 K CA 1.558 58.053 56.287 0.348 0.000 0.930 307 K CB -0.161 32.466 32.500 0.211 0.000 0.714 307 K HN 0.228 nan 8.250 nan 0.000 0.438 308 A N 1.097 124.025 122.820 0.181 0.000 1.908 308 A HA -0.146 4.176 4.320 0.004 0.000 0.218 308 A C 2.362 179.975 177.584 0.049 0.000 1.181 308 A CA 2.069 54.203 52.037 0.162 0.000 0.627 308 A CB -0.937 18.195 19.000 0.219 0.000 0.818 308 A HN 0.548 nan 8.150 nan 0.000 0.445 309 A N -0.435 122.440 122.820 0.091 0.000 1.908 309 A HA -0.186 4.136 4.320 0.004 0.000 0.218 309 A C 1.969 179.534 177.584 -0.032 0.000 1.181 309 A CA 1.680 53.727 52.037 0.018 0.000 0.627 309 A CB -0.443 18.620 19.000 0.105 0.000 0.818 309 A HN 0.561 nan 8.150 nan 0.000 0.445 310 E N -0.216 120.025 120.200 0.068 0.000 2.152 310 E HA -0.088 4.264 4.350 0.004 0.000 0.192 310 E C 2.053 178.650 176.600 -0.004 0.000 0.983 310 E CA 0.769 57.220 56.400 0.085 0.000 0.818 310 E CB -0.272 29.586 29.700 0.265 0.000 0.758 310 E HN 0.674 nan 8.360 nan 0.000 0.467 311 L N 0.931 122.136 121.223 -0.030 0.000 2.056 311 L HA -0.175 4.167 4.340 0.004 0.000 0.207 311 L C 2.735 179.479 176.870 -0.209 0.000 1.078 311 L CA 1.242 56.050 54.840 -0.052 0.000 0.749 311 L CB -0.396 41.689 42.059 0.044 0.000 0.901 311 L HN 0.059 nan 8.230 nan 0.000 0.433 312 K N 0.157 120.222 120.400 -0.559 0.000 2.026 312 K HA -0.210 4.112 4.320 0.004 0.000 0.208 312 K C 1.693 178.074 176.600 -0.364 0.000 1.048 312 K CA 1.782 57.520 56.287 -0.916 0.000 0.929 312 K CB -0.039 31.638 32.500 -1.373 0.000 0.713 312 K HN 0.214 nan 8.250 nan 0.000 0.439 313 D N 0.301 120.564 120.400 -0.229 0.000 2.178 313 D HA -0.135 4.508 4.640 0.004 0.000 0.201 313 D C 1.468 177.727 176.300 -0.068 0.000 0.980 313 D CA 1.295 55.228 54.000 -0.111 0.000 0.842 313 D CB 0.005 40.771 40.800 -0.057 0.000 0.948 313 D HN 0.401 nan 8.370 nan 0.000 0.472 314 A N -0.207 122.576 122.820 -0.062 0.000 2.238 314 A HA 0.371 4.693 4.320 0.004 0.000 0.208 314 A C 1.690 179.263 177.584 -0.017 0.000 1.177 314 A CA 0.956 52.977 52.037 -0.026 0.000 0.804 314 A CB -0.202 18.791 19.000 -0.011 0.000 0.823 314 A HN 0.220 nan 8.150 nan 0.000 0.482 315 G N -0.391 108.390 108.800 -0.032 0.000 2.198 315 G HA2 -0.273 3.689 3.960 0.004 0.000 0.260 315 G HA3 -0.273 3.689 3.960 0.004 0.000 0.260 315 G C 0.254 175.185 174.900 0.053 0.000 1.025 315 G CA 0.580 45.687 45.100 0.012 0.000 0.769 315 G HN 0.680 nan 8.290 nan 0.000 0.507 316 R N -0.317 120.220 120.500 0.062 0.000 2.691 316 R HA 0.533 4.875 4.340 0.004 0.000 0.259 316 R C -2.510 173.920 176.300 0.216 0.000 1.048 316 R CA -2.095 54.064 56.100 0.098 0.000 1.086 316 R CB 0.665 31.001 30.300 0.060 0.000 1.166 316 R HN 0.032 nan 8.270 nan 0.000 0.526 317 P HA -0.015 nan 4.420 nan 0.000 0.268 317 P C -0.708 176.755 177.300 0.272 0.000 1.204 317 P CA 0.415 63.612 63.100 0.163 0.000 0.768 317 P CB 0.153 31.890 31.700 0.063 0.000 0.842 318 F N -1.085 118.865 119.950 0.000 0.000 2.875 318 F HA 0.291 4.820 4.527 0.003 0.000 0.334 318 F C 0.922 176.725 175.800 0.005 0.000 1.228 318 F CA -0.489 57.516 58.000 0.008 0.000 1.094 318 F CB -0.814 38.196 39.000 0.017 0.000 1.239 318 F HN 0.019 nan 8.300 nan 0.000 0.509 319 T N 1.469 115.835 114.554 -0.314 0.000 2.737 319 T HA -0.167 4.185 4.350 0.004 0.000 0.265 319 T C 1.925 176.567 174.700 -0.097 0.000 1.038 319 T CA 2.037 63.968 62.100 -0.281 0.000 1.144 319 T CB -0.212 68.521 68.868 -0.225 0.000 0.866 319 T HN 0.434 nan 8.240 nan 0.000 0.434 320 L N 1.443 122.642 121.223 -0.040 0.000 2.017 320 L HA -0.071 4.271 4.340 0.004 0.000 0.208 320 L C 2.181 179.074 176.870 0.038 0.000 1.073 320 L CA 1.908 56.749 54.840 0.002 0.000 0.745 320 L CB -0.541 41.523 42.059 0.009 0.000 0.894 320 L HN 0.082 nan 8.230 nan 0.000 0.432 321 E N 0.124 120.368 120.200 0.073 0.000 2.106 321 E HA -0.067 4.285 4.350 0.004 0.000 0.192 321 E C 2.213 178.897 176.600 0.140 0.000 0.984 321 E CA 1.318 57.784 56.400 0.111 0.000 0.806 321 E CB -0.542 29.245 29.700 0.145 0.000 0.750 321 E HN 0.636 nan 8.360 nan 0.000 0.458 322 A N 0.918 123.838 122.820 0.166 0.000 1.930 322 A HA -0.009 4.313 4.320 0.004 0.000 0.217 322 A C 2.334 179.976 177.584 0.097 0.000 1.175 322 A CA 1.636 53.776 52.037 0.170 0.000 0.627 322 A CB -0.710 18.407 19.000 0.195 0.000 0.815 322 A HN 0.278 nan 8.150 nan 0.000 0.443 323 A N -0.737 122.116 122.820 0.056 0.000 1.930 323 A HA -0.173 4.149 4.320 0.004 0.000 0.217 323 A C 2.127 179.754 177.584 0.071 0.000 1.175 323 A CA 1.550 53.614 52.037 0.045 0.000 0.627 323 A CB -0.515 18.497 19.000 0.021 0.000 0.815 323 A HN 0.633 nan 8.150 nan 0.000 0.443 324 Q N -0.620 119.227 119.800 0.079 0.000 2.050 324 Q HA -0.132 4.210 4.340 0.004 0.000 0.202 324 Q C 2.491 178.577 176.000 0.142 0.000 0.980 324 Q CA 1.434 57.294 55.803 0.095 0.000 0.840 324 Q CB -0.389 28.387 28.738 0.064 0.000 0.898 324 Q HN 0.678 nan 8.270 nan 0.000 0.424 325 A N 1.495 124.400 122.820 0.141 0.000 1.883 325 A HA -0.217 4.105 4.320 0.004 0.000 0.217 325 A C 2.097 179.790 177.584 0.181 0.000 1.186 325 A CA 1.494 53.642 52.037 0.185 0.000 0.624 325 A CB -0.457 18.664 19.000 0.201 0.000 0.822 325 A HN 0.075 nan 8.150 nan 0.000 0.444 326 K N -0.366 120.107 120.400 0.121 0.000 2.057 326 K HA -0.139 4.183 4.320 0.004 0.000 0.207 326 K C 1.970 178.609 176.600 0.065 0.000 1.049 326 K CA 1.722 58.053 56.287 0.072 0.000 0.931 326 K CB -0.584 31.939 32.500 0.039 0.000 0.714 326 K HN 0.406 nan 8.250 nan 0.000 0.440 327 L N 0.527 121.801 121.223 0.085 0.000 1.976 327 L HA -0.131 4.211 4.340 0.004 0.000 0.209 327 L C 2.308 179.223 176.870 0.076 0.000 1.071 327 L CA 1.735 56.617 54.840 0.071 0.000 0.746 327 L CB -0.951 41.162 42.059 0.089 0.000 0.890 327 L HN 0.134 nan 8.230 nan 0.000 0.432 328 F N 0.404 120.369 119.950 0.024 0.000 2.069 328 F HA -0.195 4.334 4.527 0.004 0.000 0.298 328 F C 2.365 178.179 175.800 0.023 0.000 1.113 328 F CA 1.886 59.900 58.000 0.024 0.000 1.214 328 F CB -0.790 38.228 39.000 0.030 0.000 0.978 328 F HN 0.212 nan 8.300 nan 0.000 0.474 329 A N -0.089 122.811 122.820 0.134 0.000 1.865 329 A HA -0.240 4.082 4.320 0.004 0.000 0.217 329 A C 2.378 179.920 177.584 -0.070 0.000 1.191 329 A CA 2.621 54.688 52.037 0.050 0.000 0.623 329 A CB -1.529 17.549 19.000 0.129 0.000 0.826 329 A HN 0.535 nan 8.150 nan 0.000 0.444 330 S N 0.021 115.685 115.700 -0.060 0.000 2.359 330 S HA -0.219 4.253 4.470 0.004 0.000 0.224 330 S C 1.711 176.233 174.600 -0.129 0.000 1.035 330 S CA 1.505 59.649 58.200 -0.093 0.000 1.018 330 S CB -0.581 62.575 63.200 -0.073 0.000 0.876 330 S HN 0.607 nan 8.310 nan 0.000 0.448 331 E N 2.059 122.170 120.200 -0.148 0.000 2.072 331 E HA -0.023 4.329 4.350 0.004 0.000 0.191 331 E C 2.554 179.030 176.600 -0.206 0.000 0.985 331 E CA 1.178 57.482 56.400 -0.160 0.000 0.801 331 E CB -0.645 28.959 29.700 -0.161 0.000 0.750 331 E HN 0.681 nan 8.360 nan 0.000 0.452 332 A N 1.782 124.400 122.820 -0.337 0.000 1.877 332 A HA -0.064 4.258 4.320 0.004 0.000 0.216 332 A C 2.464 179.958 177.584 -0.149 0.000 1.186 332 A CA 1.960 53.808 52.037 -0.315 0.000 0.620 332 A CB -0.610 18.095 19.000 -0.492 0.000 0.822 332 A HN 0.268 nan 8.150 nan 0.000 0.443 333 A N -0.534 122.209 122.820 -0.128 0.000 1.877 333 A HA -0.034 4.288 4.320 0.004 0.000 0.216 333 A C 2.210 179.749 177.584 -0.077 0.000 1.186 333 A CA 1.880 53.863 52.037 -0.090 0.000 0.620 333 A CB -0.987 17.954 19.000 -0.099 0.000 0.822 333 A HN 0.428 nan 8.150 nan 0.000 0.443 334 V N 0.088 119.940 119.914 -0.105 0.000 2.490 334 V HA -0.234 3.888 4.120 0.004 0.000 0.250 334 V C 2.489 178.632 176.094 0.081 0.000 1.061 334 V CA 2.173 64.412 62.300 -0.100 0.000 1.064 334 V CB -0.591 31.128 31.823 -0.175 0.000 0.670 334 V HN 0.501 nan 8.190 nan 0.000 0.461 335 K N -0.011 120.412 120.400 0.038 0.000 2.057 335 K HA -0.101 4.221 4.320 0.004 0.000 0.206 335 K C 2.316 178.966 176.600 0.083 0.000 1.050 335 K CA 1.422 57.750 56.287 0.069 0.000 0.935 335 K CB -0.320 32.182 32.500 0.003 0.000 0.715 335 K HN 0.458 nan 8.250 nan 0.000 0.439 336 A N 0.817 123.665 122.820 0.046 0.000 1.933 336 A HA -0.182 4.140 4.320 0.004 0.000 0.218 336 A C 2.457 180.100 177.584 0.098 0.000 1.175 336 A CA 1.558 53.628 52.037 0.055 0.000 0.628 336 A CB -0.886 18.126 19.000 0.019 0.000 0.814 336 A HN 0.435 nan 8.150 nan 0.000 0.444 337 C N -0.906 118.472 119.300 0.131 0.000 2.440 337 C HA -0.066 4.397 4.460 0.004 0.000 0.278 337 C C 2.428 177.590 174.990 0.286 0.000 1.295 337 C CA 1.232 60.383 59.018 0.222 0.000 1.738 337 C CB -1.133 26.759 27.740 0.254 0.000 1.987 337 C HN 0.738 nan 8.230 nan 0.000 0.492 338 D N 0.501 121.094 120.400 0.321 0.000 2.149 338 D HA -0.101 4.541 4.640 0.004 0.000 0.201 338 D C 2.231 178.577 176.300 0.077 0.000 0.972 338 D CA 1.062 55.156 54.000 0.156 0.000 0.835 338 D CB -0.145 40.748 40.800 0.155 0.000 0.966 338 D HN 0.352 nan 8.370 nan 0.000 0.476 339 E N -0.013 120.245 120.200 0.097 0.000 2.150 339 E HA -0.065 4.287 4.350 0.004 0.000 0.193 339 E C 2.003 178.653 176.600 0.084 0.000 0.985 339 E CA 0.769 57.216 56.400 0.078 0.000 0.814 339 E CB -0.256 29.493 29.700 0.082 0.000 0.752 339 E HN 0.350 nan 8.360 nan 0.000 0.466 340 A N 1.197 124.079 122.820 0.104 0.000 1.898 340 A HA -0.121 4.201 4.320 0.004 0.000 0.216 340 A C 2.302 179.933 177.584 0.079 0.000 1.181 340 A CA 0.893 53.001 52.037 0.117 0.000 0.620 340 A CB -0.563 18.533 19.000 0.161 0.000 0.819 340 A HN 0.156 nan 8.150 nan 0.000 0.442 341 I N -0.908 119.697 120.570 0.058 0.000 2.226 341 I HA -0.285 3.888 4.170 0.004 0.000 0.245 341 I C 2.783 178.904 176.117 0.007 0.000 1.100 341 I CA 1.799 63.108 61.300 0.014 0.000 1.374 341 I CB -0.273 37.713 38.000 -0.024 0.000 1.057 341 I HN 0.383 nan 8.210 nan 0.000 0.413 342 Q N 1.305 121.115 119.800 0.017 0.000 2.050 342 Q HA -0.165 4.177 4.340 0.004 0.000 0.202 342 Q C 2.056 178.080 176.000 0.041 0.000 0.980 342 Q CA 1.826 57.642 55.803 0.021 0.000 0.840 342 Q CB -0.262 28.492 28.738 0.026 0.000 0.898 342 Q HN 0.495 nan 8.270 nan 0.000 0.424 343 I N -0.163 120.442 120.570 0.057 0.000 2.286 343 I HA -0.265 3.907 4.170 0.004 0.000 0.248 343 I C 1.770 177.913 176.117 0.043 0.000 1.115 343 I CA 0.897 62.250 61.300 0.088 0.000 1.392 343 I CB -0.225 37.845 38.000 0.118 0.000 1.065 343 I HN 0.240 nan 8.210 nan 0.000 0.418 344 L N 0.120 121.291 121.223 -0.087 0.000 2.395 344 L HA 0.057 4.399 4.340 0.004 0.000 0.218 344 L C 1.707 178.532 176.870 -0.075 0.000 1.130 344 L CA 0.638 55.288 54.840 -0.317 0.000 0.826 344 L CB -1.144 40.709 42.059 -0.343 0.000 0.941 344 L HN 0.525 nan 8.230 nan 0.000 0.451 345 G N 0.601 109.408 108.800 0.012 0.000 2.561 345 G HA2 -0.375 3.587 3.960 0.004 0.000 0.289 345 G HA3 -0.375 3.587 3.960 0.004 0.000 0.289 345 G C 0.911 175.835 174.900 0.040 0.000 1.169 345 G CA 0.124 45.257 45.100 0.054 0.000 0.980 345 G HN 0.325 nan 8.290 nan 0.000 0.550 346 G N -1.150 107.678 108.800 0.046 0.000 2.422 346 G HA2 0.013 3.975 3.960 0.004 0.000 0.218 346 G HA3 0.013 3.975 3.960 0.004 0.000 0.218 346 G C 1.538 176.374 174.900 -0.106 0.000 1.146 346 G CA 1.860 46.921 45.100 -0.065 0.000 0.769 346 G HN 0.691 nan 8.290 nan 0.000 0.547 347 Y N 1.042 121.245 120.300 -0.162 0.000 2.571 347 Y HA 0.120 4.669 4.550 -0.003 0.000 0.294 347 Y C 2.783 178.517 175.900 -0.276 0.000 1.141 347 Y CA 0.207 58.103 58.100 -0.341 0.000 1.308 347 Y CB -0.402 37.597 38.460 -0.768 0.000 1.002 347 Y HN 0.194 nan 8.280 nan 0.000 0.551 348 G N -1.832 106.956 108.800 -0.020 0.000 2.511 348 G HA2 -0.259 3.703 3.960 0.004 0.000 0.217 348 G HA3 -0.259 3.703 3.960 0.004 0.000 0.217 348 G C 1.165 176.093 174.900 0.048 0.000 1.133 348 G CA 0.259 45.351 45.100 -0.012 0.000 0.792 348 G HN 0.448 nan 8.290 nan 0.000 0.539 349 Y N 1.054 121.310 120.300 -0.074 0.000 2.466 349 Y HA 0.321 4.872 4.550 0.002 0.000 0.272 349 Y C 0.905 176.779 175.900 -0.044 0.000 1.169 349 Y CA -0.790 57.266 58.100 -0.074 0.000 1.285 349 Y CB 0.447 38.855 38.460 -0.087 0.000 1.078 349 Y HN 0.071 nan 8.280 nan 0.000 0.523 350 V N -1.789 118.148 119.914 0.038 0.000 2.435 350 V HA 0.344 4.466 4.120 0.004 0.000 0.290 350 V C 0.744 176.872 176.094 0.055 0.000 1.030 350 V CA -1.012 61.312 62.300 0.040 0.000 0.881 350 V CB 1.904 33.803 31.823 0.125 0.000 0.983 350 V HN 0.079 nan 8.190 nan 0.000 0.445 351 K N 1.396 121.775 120.400 -0.036 0.000 2.519 351 K HA -0.073 4.249 4.320 0.004 0.000 0.196 351 K C 0.969 177.521 176.600 -0.080 0.000 1.041 351 K CA 1.148 57.393 56.287 -0.070 0.000 0.954 351 K CB -0.016 32.429 32.500 -0.093 0.000 0.774 351 K HN 0.773 nan 8.250 nan 0.000 0.480 352 D N -0.050 120.318 120.400 -0.053 0.000 2.264 352 D HA -0.098 4.544 4.640 0.004 0.000 0.208 352 D C -0.002 175.995 176.300 -0.505 0.000 0.966 352 D CA 1.183 55.027 54.000 -0.260 0.000 0.864 352 D CB 0.107 40.728 40.800 -0.299 0.000 0.933 352 D HN 0.140 nan 8.370 nan 0.000 0.499 353 Y N -0.444 119.810 120.300 -0.076 0.000 2.446 353 Y HA 0.247 4.796 4.550 -0.002 0.000 0.338 353 Y C -1.368 174.326 175.900 -0.342 0.000 1.055 353 Y CA -2.348 55.663 58.100 -0.148 0.000 1.101 353 Y CB 1.251 39.679 38.460 -0.054 0.000 1.221 353 Y HN -0.251 nan 8.280 nan 0.000 0.460 354 P HA -0.127 nan 4.420 nan 0.000 0.225 354 P C 1.285 177.957 177.300 -1.047 0.000 1.156 354 P CA 1.396 64.002 63.100 -0.823 0.000 0.787 354 P CB 0.182 31.265 31.700 -1.028 0.000 0.802 355 V N 0.332 119.799 119.914 -0.746 0.000 2.453 355 V HA -0.280 3.842 4.120 0.004 0.000 0.252 355 V C 2.426 178.435 176.094 -0.142 0.000 1.068 355 V CA 2.456 64.551 62.300 -0.342 0.000 1.070 355 V CB -2.060 29.701 31.823 -0.102 0.000 0.664 355 V HN 0.193 nan 8.190 nan 0.000 0.461 356 E N 1.566 121.672 120.200 -0.156 0.000 2.152 356 E HA -0.203 4.149 4.350 0.004 0.000 0.192 356 E C 2.313 178.910 176.600 -0.005 0.000 0.983 356 E CA 1.503 57.868 56.400 -0.057 0.000 0.818 356 E CB -0.618 29.013 29.700 -0.115 0.000 0.758 356 E HN 0.638 nan 8.360 nan 0.000 0.467 357 R N -0.288 120.128 120.500 -0.140 0.000 2.090 357 R HA -0.067 4.275 4.340 0.004 0.000 0.228 357 R C 1.903 178.212 176.300 0.014 0.000 1.110 357 R CA 1.134 57.178 56.100 -0.093 0.000 0.973 357 R CB -0.352 29.833 30.300 -0.191 0.000 0.869 357 R HN 0.360 nan 8.270 nan 0.000 0.440 358 Y N -1.269 119.006 120.300 -0.041 0.000 2.165 358 Y HA -0.323 4.229 4.550 0.003 0.000 0.286 358 Y C 2.171 178.061 175.900 -0.015 0.000 1.155 358 Y CA 0.848 58.910 58.100 -0.064 0.000 1.164 358 Y CB -0.290 38.114 38.460 -0.093 0.000 0.978 358 Y HN 0.317 nan 8.280 nan 0.000 0.513 359 W N 1.296 122.636 121.300 0.066 0.000 2.379 359 W HA -0.138 4.524 4.660 0.004 0.000 0.307 359 W C 2.360 178.874 176.519 -0.008 0.000 1.200 359 W CA 1.375 58.730 57.345 0.017 0.000 1.297 359 W CB -0.210 29.251 29.460 0.002 0.000 1.140 359 W HN -0.166 nan 8.180 nan 0.000 0.507 360 R N 0.086 120.737 120.500 0.253 0.000 2.081 360 R HA -0.171 4.171 4.340 0.004 0.000 0.235 360 R C 1.732 177.947 176.300 -0.142 0.000 1.131 360 R CA 1.872 58.019 56.100 0.079 0.000 0.960 360 R CB -0.681 29.712 30.300 0.155 0.000 0.856 360 R HN 0.163 nan 8.270 nan 0.000 0.436 361 D N 0.419 120.769 120.400 -0.085 0.000 2.097 361 D HA -0.096 4.546 4.640 0.004 0.000 0.197 361 D C 1.800 177.993 176.300 -0.178 0.000 0.984 361 D CA 1.525 55.465 54.000 -0.101 0.000 0.826 361 D CB -0.310 40.468 40.800 -0.038 0.000 0.973 361 D HN 0.217 nan 8.370 nan 0.000 0.460 362 A N 0.780 123.468 122.820 -0.219 0.000 1.972 362 A HA -0.174 4.148 4.320 0.004 0.000 0.219 362 A C 2.115 179.470 177.584 -0.382 0.000 1.169 362 A CA 1.434 53.310 52.037 -0.269 0.000 0.635 362 A CB -0.421 18.429 19.000 -0.250 0.000 0.810 362 A HN 0.020 nan 8.150 nan 0.000 0.446 363 R N -0.424 119.710 120.500 -0.611 0.000 2.170 363 R HA -0.129 4.213 4.340 0.004 0.000 0.242 363 R C 1.717 177.800 176.300 -0.360 0.000 1.145 363 R CA 1.512 57.206 56.100 -0.677 0.000 0.984 363 R CB -0.873 28.801 30.300 -1.044 0.000 0.869 363 R HN 0.467 nan 8.270 nan 0.000 0.455 364 L N 0.371 121.431 121.223 -0.272 0.000 2.291 364 L HA -0.035 4.307 4.340 0.004 0.000 0.214 364 L C 1.810 178.595 176.870 -0.142 0.000 1.120 364 L CA 2.215 56.946 54.840 -0.182 0.000 0.799 364 L CB -0.806 41.161 42.059 -0.153 0.000 0.925 364 L HN 0.431 nan 8.230 nan 0.000 0.446 365 T N -3.651 110.812 114.554 -0.152 0.000 2.977 365 T HA -0.171 4.181 4.350 0.004 0.000 0.271 365 T C 1.852 176.497 174.700 -0.092 0.000 1.105 365 T CA 1.078 63.110 62.100 -0.114 0.000 1.116 365 T CB -0.462 68.334 68.868 -0.119 0.000 0.878 365 T HN 0.420 nan 8.240 nan 0.000 0.509 366 R N -0.260 120.176 120.500 -0.107 0.000 2.300 366 R HA 0.433 4.775 4.340 0.004 0.000 0.199 366 R C 1.596 177.867 176.300 -0.047 0.000 0.920 366 R CA 0.343 56.399 56.100 -0.075 0.000 1.046 366 R CB 0.002 30.251 30.300 -0.086 0.000 0.984 366 R HN 0.468 nan 8.270 nan 0.000 0.493 367 I N -1.036 119.502 120.570 -0.054 0.000 3.345 367 I HA 0.150 4.322 4.170 0.004 0.000 0.258 367 I C 1.351 177.465 176.117 -0.005 0.000 1.134 367 I CA -0.104 61.180 61.300 -0.027 0.000 1.457 367 I CB -0.439 37.534 38.000 -0.045 0.000 1.425 367 I HN 0.013 nan 8.210 nan 0.000 0.461 368 G N 1.242 110.030 108.800 -0.020 0.000 2.474 368 G HA2 -0.022 3.941 3.960 0.004 0.000 0.233 368 G HA3 -0.022 3.941 3.960 0.004 0.000 0.233 368 G C 0.168 175.081 174.900 0.022 0.000 1.278 368 G CA 0.023 45.128 45.100 0.009 0.000 0.861 368 G HN 0.540 nan 8.290 nan 0.000 0.567 369 E N -0.735 119.499 120.200 0.058 0.000 2.360 369 E HA -0.151 4.201 4.350 0.004 0.000 0.238 369 E C 0.715 177.340 176.600 0.042 0.000 1.186 369 E CA 0.749 57.182 56.400 0.055 0.000 0.719 369 E CB -1.554 28.150 29.700 0.006 0.000 1.236 369 E HN 2.005 nan 8.360 nan 0.000 0.386 370 G N 0.183 109.017 108.800 0.056 0.000 3.445 370 G HA2 -0.121 3.841 3.960 0.004 0.000 0.686 370 G HA3 -0.121 3.841 3.960 0.004 0.000 0.686 370 G C 0.127 175.047 174.900 0.033 0.000 1.113 370 G CA -0.309 44.819 45.100 0.047 0.000 0.974 370 G HN 0.524 nan 8.290 nan 0.000 0.492 371 T N 0.463 115.039 114.554 0.037 0.000 2.856 371 T HA 0.538 4.890 4.350 0.004 0.000 0.306 371 T C 1.900 176.613 174.700 0.022 0.000 1.062 371 T CA 0.577 62.691 62.100 0.025 0.000 1.083 371 T CB 1.409 70.295 68.868 0.031 0.000 0.984 371 T HN 1.062 nan 8.240 nan 0.000 0.542 372 S N 1.393 117.101 115.700 0.013 0.000 2.387 372 S HA -0.160 4.312 4.470 0.004 0.000 0.230 372 S C 1.930 176.545 174.600 0.024 0.000 1.035 372 S CA 1.695 59.904 58.200 0.016 0.000 1.014 372 S CB -0.506 62.698 63.200 0.007 0.000 0.836 372 S HN 0.842 nan 8.310 nan 0.000 0.466 373 E N 1.054 121.270 120.200 0.025 0.000 2.051 373 E HA -0.030 4.322 4.350 0.004 0.000 0.192 373 E C 2.003 178.623 176.600 0.032 0.000 0.991 373 E CA 0.666 57.084 56.400 0.029 0.000 0.799 373 E CB -0.295 29.423 29.700 0.029 0.000 0.748 373 E HN 0.316 nan 8.360 nan 0.000 0.449 374 I N 0.518 121.109 120.570 0.035 0.000 2.226 374 I HA -0.213 3.959 4.170 0.004 0.000 0.245 374 I C 2.165 178.303 176.117 0.036 0.000 1.100 374 I CA 1.210 62.534 61.300 0.040 0.000 1.374 374 I CB -0.946 37.083 38.000 0.048 0.000 1.057 374 I HN 0.162 nan 8.210 nan 0.000 0.413 375 L N 0.173 121.416 121.223 0.033 0.000 2.083 375 L HA -0.228 4.114 4.340 0.004 0.000 0.209 375 L C 2.480 179.369 176.870 0.032 0.000 1.083 375 L CA 1.359 56.218 54.840 0.030 0.000 0.752 375 L CB -0.644 41.435 42.059 0.032 0.000 0.899 375 L HN 0.210 nan 8.230 nan 0.000 0.433 376 K N 0.124 120.544 120.400 0.034 0.000 2.097 376 K HA -0.131 4.192 4.320 0.004 0.000 0.206 376 K C 2.108 178.726 176.600 0.030 0.000 1.049 376 K CA 1.065 57.373 56.287 0.034 0.000 0.933 376 K CB -0.112 32.408 32.500 0.034 0.000 0.717 376 K HN 0.273 nan 8.250 nan 0.000 0.442 377 L N 0.417 121.658 121.223 0.030 0.000 2.093 377 L HA -0.158 4.184 4.340 0.004 0.000 0.208 377 L C 2.283 179.169 176.870 0.027 0.000 1.085 377 L CA 0.756 55.614 54.840 0.029 0.000 0.755 377 L CB -0.387 41.692 42.059 0.033 0.000 0.904 377 L HN -0.008 nan 8.230 nan 0.000 0.435 378 V N 0.389 120.318 119.914 0.026 0.000 2.287 378 V HA -0.312 3.810 4.120 0.004 0.000 0.248 378 V C 2.317 178.418 176.094 0.012 0.000 1.053 378 V CA 1.910 64.220 62.300 0.017 0.000 1.027 378 V CB -0.313 31.516 31.823 0.010 0.000 0.646 378 V HN 0.308 nan 8.190 nan 0.000 0.447 379 I N 0.355 120.935 120.570 0.017 0.000 2.179 379 I HA -0.228 3.944 4.170 0.004 0.000 0.242 379 I C 2.701 178.828 176.117 0.016 0.000 1.088 379 I CA 1.527 62.837 61.300 0.018 0.000 1.357 379 I CB -0.670 37.347 38.000 0.027 0.000 1.051 379 I HN 0.278 nan 8.210 nan 0.000 0.409 380 A N 1.007 123.839 122.820 0.019 0.000 1.883 380 A HA -0.231 4.091 4.320 0.004 0.000 0.217 380 A C 2.396 179.989 177.584 0.014 0.000 1.186 380 A CA 1.696 53.744 52.037 0.017 0.000 0.624 380 A CB -0.649 18.363 19.000 0.020 0.000 0.822 380 A HN 0.329 nan 8.150 nan 0.000 0.444 381 R N -0.995 119.514 120.500 0.015 0.000 2.083 381 R HA -0.107 4.236 4.340 0.004 0.000 0.237 381 R C 2.453 178.757 176.300 0.007 0.000 1.137 381 R CA 1.401 57.509 56.100 0.013 0.000 0.951 381 R CB -0.343 29.967 30.300 0.016 0.000 0.851 381 R HN 0.372 nan 8.270 nan 0.000 0.434 382 R N 0.931 121.434 120.500 0.004 0.000 2.073 382 R HA -0.091 4.251 4.340 0.004 0.000 0.234 382 R C 2.419 178.720 176.300 0.001 0.000 1.134 382 R CA 1.247 57.346 56.100 -0.001 0.000 0.952 382 R CB -0.843 29.454 30.300 -0.005 0.000 0.850 382 R HN 0.287 nan 8.270 nan 0.000 0.433 383 L N 0.698 121.924 121.223 0.004 0.000 2.042 383 L HA -0.199 4.143 4.340 0.004 0.000 0.210 383 L C 2.538 179.410 176.870 0.004 0.000 1.076 383 L CA 1.232 56.075 54.840 0.004 0.000 0.749 383 L CB -0.489 41.574 42.059 0.007 0.000 0.893 383 L HN 0.136 nan 8.230 nan 0.000 0.432 384 L N -0.731 120.496 121.223 0.006 0.000 2.044 384 L HA -0.166 4.176 4.340 0.004 0.000 0.205 384 L C 2.478 179.350 176.870 0.004 0.000 1.075 384 L CA 1.174 56.018 54.840 0.006 0.000 0.747 384 L CB -0.510 41.554 42.059 0.008 0.000 0.903 384 L HN 0.235 nan 8.230 nan 0.000 0.435 385 E N 0.408 120.610 120.200 0.003 0.000 2.267 385 E HA -0.206 4.146 4.350 0.004 0.000 0.197 385 E C 1.960 178.559 176.600 -0.001 0.000 0.998 385 E CA 0.787 57.188 56.400 0.001 0.000 0.830 385 E CB -0.137 29.562 29.700 -0.001 0.000 0.751 385 E HN 0.513 nan 8.360 nan 0.000 0.491 386 A N 1.242 124.062 122.820 -0.001 0.000 2.404 386 A HA -0.054 4.268 4.320 0.004 0.000 0.189 386 A C 1.340 178.923 177.584 -0.002 0.000 1.145 386 A CA 1.206 53.241 52.037 -0.002 0.000 0.839 386 A CB -0.682 18.317 19.000 -0.002 0.000 0.848 386 A HN 0.168 nan 8.150 nan 0.000 0.545 387 V N 0.000 119.913 119.914 -0.002 0.000 2.409 387 V HA 0.000 4.122 4.120 0.004 0.000 0.244 387 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 387 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 387 V HN 0.000 nan 8.190 nan 0.000 0.556