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 2p1d_1_A DATA FIRST_RESID 7 DATA SEQUENCE ETLGEKWKSR LNALGKSEFQ IYKKSGIQEV DRTLAKEGIK RGETDHHAVS DATA SEQUENCE RGSAKLRWFV ERNLVTPEGK VVDLGCGRGG WSYYCGGLKN VREVKGLTKG DATA SEQUENCE GPGHEEPIPM STYGWNLVRL QSGVDVFFIP PERCDTLLCD IGESSPNPTV DATA SEQUENCE EAGRTLRVLN LVENWLSNNT QFCVKVLNPY MSSVIEKMEA LQRKHGGALV DATA SEQUENCE RNPLSRNSTH EMYWVSNASG NIVSSVNMIS RMLINRFTMR HKKATYEPDV DATA SEQUENCE DLGSGTRNI 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.647 176.600 0.078 0.000 1.382 7 E CA 0.000 56.439 56.400 0.065 0.000 0.976 7 E CB 0.000 29.736 29.700 0.060 0.000 0.812 8 T N 1.223 115.838 114.554 0.102 0.000 2.900 8 T HA 0.139 4.489 4.350 -0.001 0.000 0.307 8 T C 1.484 176.254 174.700 0.117 0.000 1.065 8 T CA -0.528 61.640 62.100 0.114 0.000 1.105 8 T CB 0.887 69.850 68.868 0.157 0.000 0.979 8 T HN 0.611 nan 8.240 nan 0.000 0.544 9 L N 2.236 123.515 121.223 0.094 0.000 2.043 9 L HA -0.022 4.317 4.340 -0.001 0.000 0.212 9 L C 2.797 179.715 176.870 0.079 0.000 1.075 9 L CA 1.997 56.887 54.840 0.084 0.000 0.752 9 L CB -1.082 41.016 42.059 0.066 0.000 0.891 9 L HN 1.048 nan 8.230 nan 0.000 0.432 10 G N -1.116 107.690 108.800 0.010 0.000 2.462 10 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.220 10 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.220 10 G C 1.344 176.093 174.900 -0.252 0.000 1.121 10 G CA 0.731 45.644 45.100 -0.311 0.000 0.758 10 G HN 0.482 nan 8.290 nan 0.000 0.559 11 E N -0.079 120.178 120.200 0.094 0.000 2.107 11 E HA -0.042 4.308 4.350 -0.001 0.000 0.191 11 E C 2.372 179.067 176.600 0.158 0.000 0.982 11 E CA 0.416 56.952 56.400 0.226 0.000 0.809 11 E CB -0.067 29.778 29.700 0.242 0.000 0.756 11 E HN 0.173 nan 8.360 nan 0.000 0.459 12 K N 0.727 121.214 120.400 0.145 0.000 2.113 12 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 12 K C 1.804 178.515 176.600 0.185 0.000 1.047 12 K CA 1.265 57.631 56.287 0.132 0.000 0.928 12 K CB -0.265 32.311 32.500 0.127 0.000 0.716 12 K HN 0.238 nan 8.250 nan 0.000 0.446 13 W N 1.979 123.315 121.300 0.061 0.000 2.408 13 W HA -0.179 4.480 4.660 -0.001 0.000 0.311 13 W C 2.219 178.848 176.519 0.183 0.000 1.190 13 W CA 1.987 59.430 57.345 0.164 0.000 1.321 13 W CB -0.479 28.994 29.460 0.022 0.000 1.143 13 W HN -0.013 nan 8.180 nan 0.000 0.501 14 K N 0.739 121.116 120.400 -0.038 0.000 2.127 14 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 14 K C 2.081 178.539 176.600 -0.236 0.000 1.047 14 K CA 2.461 58.567 56.287 -0.302 0.000 0.927 14 K CB -0.735 31.851 32.500 0.143 0.000 0.716 14 K HN 0.195 nan 8.250 nan 0.000 0.450 15 S N 0.120 115.759 115.700 -0.102 0.000 2.345 15 S HA -0.040 4.429 4.470 -0.001 0.000 0.220 15 S C 1.836 176.329 174.600 -0.179 0.000 1.031 15 S CA 1.096 59.236 58.200 -0.100 0.000 0.996 15 S CB -0.228 62.946 63.200 -0.044 0.000 0.882 15 S HN 0.336 nan 8.310 nan 0.000 0.445 16 R N 0.659 121.028 120.500 -0.219 0.000 2.091 16 R HA -0.079 4.260 4.340 -0.001 0.000 0.238 16 R C 2.337 178.360 176.300 -0.461 0.000 1.136 16 R CA 1.131 56.983 56.100 -0.412 0.000 0.959 16 R CB -0.869 29.044 30.300 -0.644 0.000 0.856 16 R HN 0.292 nan 8.270 nan 0.000 0.437 17 L N 2.041 123.046 121.223 -0.362 0.000 1.978 17 L HA -0.234 4.106 4.340 -0.001 0.000 0.218 17 L C 1.593 178.373 176.870 -0.150 0.000 1.075 17 L CA 1.921 56.608 54.840 -0.255 0.000 0.767 17 L CB -0.796 40.926 42.059 -0.562 0.000 0.890 17 L HN 0.104 nan 8.230 nan 0.000 0.434 18 N N 0.135 118.724 118.700 -0.185 0.000 2.223 18 N HA -0.091 4.649 4.740 -0.001 0.000 0.185 18 N C 1.524 176.952 175.510 -0.136 0.000 1.016 18 N CA 1.339 54.302 53.050 -0.145 0.000 0.863 18 N CB -0.447 37.967 38.487 -0.122 0.000 0.983 18 N HN 0.558 nan 8.380 nan 0.000 0.429 19 A N 0.130 122.853 122.820 -0.161 0.000 2.261 19 A HA 0.094 4.413 4.320 -0.001 0.000 0.208 19 A C 0.450 177.950 177.584 -0.140 0.000 1.223 19 A CA -0.022 51.927 52.037 -0.147 0.000 0.833 19 A CB -0.280 18.620 19.000 -0.167 0.000 0.830 19 A HN 0.041 nan 8.150 nan 0.000 0.483 20 L N -0.451 120.704 121.223 -0.113 0.000 2.357 20 L HA 0.586 4.926 4.340 -0.001 0.000 0.273 20 L C 1.019 177.886 176.870 -0.006 0.000 1.080 20 L CA 0.103 54.915 54.840 -0.046 0.000 0.803 20 L CB 1.168 43.267 42.059 0.066 0.000 1.174 20 L HN 0.226 nan 8.230 nan 0.000 0.443 21 G N 1.695 110.507 108.800 0.021 0.000 2.528 21 G HA2 0.320 4.279 3.960 -0.001 0.000 0.289 21 G HA3 0.320 4.279 3.960 -0.001 0.000 0.289 21 G C 0.708 175.657 174.900 0.080 0.000 1.192 21 G CA -0.350 44.765 45.100 0.025 0.000 0.921 21 G HN 0.674 nan 8.290 nan 0.000 0.512 22 K N 0.041 120.472 120.400 0.053 0.000 2.000 22 K HA -0.185 4.135 4.320 -0.001 0.000 0.218 22 K C 2.225 178.905 176.600 0.132 0.000 1.053 22 K CA 2.265 58.600 56.287 0.079 0.000 0.946 22 K CB -1.337 31.189 32.500 0.043 0.000 0.723 22 K HN 0.360 nan 8.250 nan 0.000 0.446 23 S N 1.022 116.778 115.700 0.094 0.000 2.355 23 S HA -0.130 4.339 4.470 -0.001 0.000 0.222 23 S C 1.901 176.570 174.600 0.115 0.000 1.031 23 S CA 1.356 59.611 58.200 0.092 0.000 0.993 23 S CB -0.158 63.077 63.200 0.059 0.000 0.859 23 S HN 0.480 nan 8.310 nan 0.000 0.453 24 E N 0.099 120.367 120.200 0.113 0.000 2.021 24 E HA -0.202 4.147 4.350 -0.001 0.000 0.200 24 E C 1.761 178.476 176.600 0.191 0.000 1.015 24 E CA 1.738 58.211 56.400 0.123 0.000 0.824 24 E CB -0.446 29.304 29.700 0.084 0.000 0.762 24 E HN 0.597 nan 8.360 nan 0.000 0.454 25 F N 2.130 122.134 119.950 0.091 0.000 2.045 25 F HA -0.345 4.181 4.527 -0.001 0.000 0.297 25 F C 2.407 178.312 175.800 0.175 0.000 1.114 25 F CA 1.907 59.996 58.000 0.150 0.000 1.207 25 F CB -0.230 38.824 39.000 0.090 0.000 0.964 25 F HN -0.019 nan 8.300 nan 0.000 0.486 26 Q N 0.487 120.389 119.800 0.171 0.000 2.112 26 Q HA -0.220 4.119 4.340 -0.001 0.000 0.206 26 Q C 2.547 178.527 176.000 -0.034 0.000 0.987 26 Q CA 2.197 58.025 55.803 0.042 0.000 0.858 26 Q CB -0.764 28.054 28.738 0.133 0.000 0.905 26 Q HN 0.578 nan 8.270 nan 0.000 0.420 27 I N -0.537 120.052 120.570 0.032 0.000 2.202 27 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 27 I C 2.354 178.484 176.117 0.022 0.000 1.091 27 I CA 1.187 62.508 61.300 0.035 0.000 1.368 27 I CB -0.403 37.640 38.000 0.071 0.000 1.058 27 I HN 0.150 nan 8.210 nan 0.000 0.410 28 Y N 2.022 122.280 120.300 -0.068 0.000 2.181 28 Y HA -0.315 4.234 4.550 -0.001 0.000 0.288 28 Y C 2.622 178.432 175.900 -0.150 0.000 1.146 28 Y CA 1.803 59.871 58.100 -0.054 0.000 1.164 28 Y CB -0.170 38.312 38.460 0.038 0.000 0.982 28 Y HN -0.034 nan 8.280 nan 0.000 0.515 29 K N 0.540 120.700 120.400 -0.399 0.000 2.242 29 K HA -0.226 4.094 4.320 -0.001 0.000 0.206 29 K C 0.742 177.120 176.600 -0.370 0.000 1.045 29 K CA 2.035 58.022 56.287 -0.499 0.000 0.930 29 K CB -0.093 32.103 32.500 -0.506 0.000 0.726 29 K HN 0.401 nan 8.250 nan 0.000 0.462 30 K N -0.138 120.096 120.400 -0.275 0.000 2.536 30 K HA 0.141 4.461 4.320 -0.001 0.000 0.203 30 K C -0.597 175.900 176.600 -0.173 0.000 1.063 30 K CA -0.199 55.965 56.287 -0.206 0.000 1.063 30 K CB 1.374 33.800 32.500 -0.124 0.000 0.843 30 K HN -0.116 nan 8.250 nan 0.000 0.521 31 S N 1.495 117.078 115.700 -0.195 0.000 2.555 31 S HA 0.115 4.585 4.470 -0.001 0.000 0.293 31 S C 1.013 175.543 174.600 -0.117 0.000 1.248 31 S CA 0.598 58.734 58.200 -0.107 0.000 1.096 31 S CB 0.364 63.530 63.200 -0.056 0.000 0.881 31 S HN 0.655 nan 8.310 nan 0.000 0.498 32 G N 3.542 112.301 108.800 -0.068 0.000 2.393 32 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.299 32 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.299 32 G C 0.025 174.854 174.900 -0.119 0.000 0.990 32 G CA 0.869 45.927 45.100 -0.071 0.000 1.118 32 G HN 0.869 nan 8.290 nan 0.000 0.513 33 I N -4.222 116.258 120.570 -0.150 0.000 3.237 33 I HA 0.788 4.957 4.170 -0.001 0.000 0.308 33 I C 0.008 176.005 176.117 -0.201 0.000 1.093 33 I CA -1.636 59.551 61.300 -0.189 0.000 1.001 33 I CB 1.513 39.382 38.000 -0.218 0.000 1.245 33 I HN 0.074 nan 8.210 nan 0.000 0.485 34 Q N 1.552 121.215 119.800 -0.228 0.000 2.245 34 Q HA 0.474 4.814 4.340 -0.001 0.000 0.256 34 Q C -1.101 174.705 176.000 -0.322 0.000 0.942 34 Q CA -0.682 54.976 55.803 -0.240 0.000 0.896 34 Q CB 2.049 30.667 28.738 -0.201 0.000 1.272 34 Q HN 0.491 nan 8.270 nan 0.000 0.442 35 E N 1.029 120.958 120.200 -0.453 0.000 2.369 35 E HA 0.449 4.799 4.350 -0.001 0.000 0.270 35 E C -1.246 175.142 176.600 -0.353 0.000 0.909 35 E CA -0.756 55.283 56.400 -0.601 0.000 0.775 35 E CB 2.596 31.421 29.700 -1.458 0.000 1.270 35 E HN 0.266 nan 8.360 nan 0.000 0.445 36 V N 1.542 121.363 119.914 -0.154 0.000 2.427 36 V HA 0.096 4.215 4.120 -0.001 0.000 0.286 36 V C -0.172 176.045 176.094 0.205 0.000 1.034 36 V CA -0.736 61.583 62.300 0.032 0.000 0.893 36 V CB 1.580 33.418 31.823 0.024 0.000 0.982 36 V HN 0.541 nan 8.190 nan 0.000 0.452 37 D N 4.066 124.619 120.400 0.255 0.000 2.383 37 D HA 0.156 4.795 4.640 -0.001 0.000 0.245 37 D C 1.086 177.458 176.300 0.121 0.000 1.263 37 D CA 0.078 54.214 54.000 0.228 0.000 0.936 37 D CB 0.396 41.278 40.800 0.136 0.000 1.053 37 D HN 0.410 nan 8.370 nan 0.000 0.507 38 R N 2.320 122.887 120.500 0.112 0.000 2.362 38 R HA 0.065 4.404 4.340 -0.001 0.000 0.227 38 R C 1.423 177.738 176.300 0.025 0.000 0.905 38 R CA -0.042 56.096 56.100 0.064 0.000 1.067 38 R CB 0.174 30.512 30.300 0.064 0.000 1.078 38 R HN 0.362 nan 8.270 nan 0.000 0.516 39 T N 2.478 117.043 114.554 0.017 0.000 2.516 39 T HA -0.183 4.166 4.350 -0.001 0.000 0.261 39 T C 1.929 176.613 174.700 -0.028 0.000 1.130 39 T CA 1.496 63.590 62.100 -0.009 0.000 1.193 39 T CB -0.287 68.568 68.868 -0.021 0.000 0.864 39 T HN 0.158 nan 8.240 nan 0.000 0.410 40 L N 0.779 121.990 121.223 -0.020 0.000 2.127 40 L HA -0.144 4.195 4.340 -0.001 0.000 0.211 40 L C 3.033 179.842 176.870 -0.103 0.000 1.089 40 L CA 1.253 56.076 54.840 -0.028 0.000 0.757 40 L CB -0.812 41.255 42.059 0.014 0.000 0.899 40 L HN 0.297 nan 8.230 nan 0.000 0.434 41 A N 0.374 123.135 122.820 -0.099 0.000 1.933 41 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 41 A C 2.339 179.698 177.584 -0.376 0.000 1.175 41 A CA 1.615 53.489 52.037 -0.272 0.000 0.628 41 A CB -0.288 18.705 19.000 -0.011 0.000 0.814 41 A HN 0.344 nan 8.150 nan 0.000 0.444 42 K N -0.536 119.765 120.400 -0.166 0.000 2.097 42 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 42 K C 1.874 178.395 176.600 -0.132 0.000 1.050 42 K CA 1.193 57.409 56.287 -0.118 0.000 0.938 42 K CB -0.046 32.426 32.500 -0.046 0.000 0.718 42 K HN 0.310 nan 8.250 nan 0.000 0.442 43 E N 0.190 120.313 120.200 -0.129 0.000 2.107 43 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 43 E C 2.186 178.719 176.600 -0.111 0.000 0.982 43 E CA 1.077 57.422 56.400 -0.091 0.000 0.809 43 E CB -0.339 29.328 29.700 -0.055 0.000 0.756 43 E HN 0.433 nan 8.360 nan 0.000 0.459 44 G N 0.873 109.537 108.800 -0.227 0.000 2.432 44 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.219 44 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.219 44 G C 1.747 176.586 174.900 -0.102 0.000 1.135 44 G CA 0.437 45.448 45.100 -0.148 0.000 0.767 44 G HN 0.194 nan 8.290 nan 0.000 0.550 45 I N 0.158 120.598 120.570 -0.216 0.000 2.235 45 I HA -0.048 4.121 4.170 -0.001 0.000 0.241 45 I C 2.577 178.673 176.117 -0.035 0.000 1.085 45 I CA 1.028 62.285 61.300 -0.072 0.000 1.378 45 I CB -0.142 37.810 38.000 -0.079 0.000 1.076 45 I HN 0.090 nan 8.210 nan 0.000 0.415 46 K N 1.299 121.672 120.400 -0.046 0.000 2.442 46 K HA -0.193 4.127 4.320 -0.001 0.000 0.199 46 K C 2.116 178.708 176.600 -0.013 0.000 1.044 46 K CA 1.137 57.410 56.287 -0.022 0.000 0.941 46 K CB -0.015 32.472 32.500 -0.023 0.000 0.759 46 K HN 0.189 nan 8.250 nan 0.000 0.472 47 R N -1.092 119.401 120.500 -0.012 0.000 2.280 47 R HA -0.005 4.335 4.340 -0.001 0.000 0.195 47 R C 0.725 177.031 176.300 0.010 0.000 0.935 47 R CA 0.874 56.975 56.100 0.003 0.000 1.033 47 R CB 0.387 30.694 30.300 0.012 0.000 0.964 47 R HN 0.400 nan 8.270 nan 0.000 0.489 48 G N 0.608 109.415 108.800 0.011 0.000 2.179 48 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.220 48 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.220 48 G C -0.425 174.483 174.900 0.014 0.000 0.990 48 G CA -0.173 44.931 45.100 0.007 0.000 0.646 48 G HN 0.410 nan 8.290 nan 0.000 0.517 49 E N 0.700 120.934 120.200 0.057 0.000 2.392 49 E HA 0.423 4.772 4.350 -0.001 0.000 0.264 49 E C 1.426 178.057 176.600 0.053 0.000 1.024 49 E CA 0.710 57.160 56.400 0.083 0.000 0.903 49 E CB 0.665 30.496 29.700 0.219 0.000 0.963 49 E HN 0.413 nan 8.360 nan 0.000 0.432 50 T N -1.247 113.279 114.554 -0.047 0.000 3.043 50 T HA 0.109 4.459 4.350 -0.001 0.000 0.272 50 T C -0.086 174.495 174.700 -0.198 0.000 0.990 50 T CA -0.475 61.546 62.100 -0.132 0.000 0.897 50 T CB 0.355 69.099 68.868 -0.206 0.000 1.111 50 T HN 0.214 nan 8.240 nan 0.000 0.529 51 D N 1.440 121.718 120.400 -0.203 0.000 2.198 51 D HA 0.318 4.958 4.640 -0.001 0.000 0.247 51 D C 0.379 176.459 176.300 -0.366 0.000 1.010 51 D CA -0.464 53.333 54.000 -0.339 0.000 0.880 51 D CB 1.165 41.716 40.800 -0.415 0.000 1.209 51 D HN 0.146 nan 8.370 nan 0.000 0.451 52 H N -0.366 118.609 119.070 -0.159 0.000 4.919 52 H HA -0.192 4.363 4.556 -0.001 0.000 0.068 52 H C 0.453 175.720 175.328 -0.102 0.000 0.578 52 H CA 1.424 57.375 56.048 -0.162 0.000 1.013 52 H CB -1.225 28.373 29.762 -0.273 0.000 0.454 52 H HN 0.607 nan 8.280 nan 0.000 0.774 53 H N 1.246 120.388 119.070 0.121 0.000 2.929 53 H HA 0.470 5.026 4.556 -0.001 0.000 0.358 53 H C 0.872 176.230 175.328 0.050 0.000 1.111 53 H CA 0.856 56.946 56.048 0.071 0.000 1.409 53 H CB 0.331 30.115 29.762 0.036 0.000 1.373 53 H HN 0.555 nan 8.280 nan 0.000 0.610 54 A N 2.095 125.046 122.820 0.218 0.000 2.276 54 A HA 0.349 4.668 4.320 -0.001 0.000 0.316 54 A C 1.448 179.115 177.584 0.138 0.000 1.229 54 A CA -0.376 51.764 52.037 0.171 0.000 0.851 54 A CB 0.451 19.552 19.000 0.169 0.000 1.165 54 A HN 0.620 nan 8.150 nan 0.000 0.513 55 V N 1.108 121.107 119.914 0.140 0.000 2.720 55 V HA 0.031 4.150 4.120 -0.001 0.000 0.256 55 V C 0.833 176.995 176.094 0.113 0.000 1.082 55 V CA 1.961 64.334 62.300 0.123 0.000 1.101 55 V CB -1.762 30.169 31.823 0.180 0.000 0.693 55 V HN 1.356 nan 8.190 nan 0.000 0.479 56 S N 0.309 116.088 115.700 0.130 0.000 2.790 56 S HA 0.481 4.951 4.470 -0.001 0.000 0.292 56 S C 0.466 175.133 174.600 0.112 0.000 1.197 56 S CA -0.413 57.851 58.200 0.107 0.000 0.851 56 S CB 1.457 64.720 63.200 0.105 0.000 1.217 56 S HN 0.542 nan 8.310 nan 0.000 0.526 57 R N -0.201 120.358 120.500 0.098 0.000 2.317 57 R HA 0.364 4.704 4.340 -0.001 0.000 0.208 57 R C 1.461 177.834 176.300 0.121 0.000 0.914 57 R CA 0.534 56.687 56.100 0.089 0.000 1.060 57 R CB -0.766 29.570 30.300 0.061 0.000 1.015 57 R HN 0.658 nan 8.270 nan 0.000 0.498 58 G N 0.374 109.284 108.800 0.184 0.000 2.448 58 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.218 58 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.218 58 G C 1.186 176.304 174.900 0.363 0.000 1.135 58 G CA 0.391 45.700 45.100 0.347 0.000 0.784 58 G HN 0.302 nan 8.290 nan 0.000 0.543 59 S N 1.153 116.988 115.700 0.225 0.000 2.351 59 S HA -0.106 4.364 4.470 -0.001 0.000 0.220 59 S C 2.851 177.321 174.600 -0.216 0.000 1.035 59 S CA 1.400 59.633 58.200 0.056 0.000 1.031 59 S CB -0.528 62.752 63.200 0.133 0.000 0.928 59 S HN 0.574 nan 8.310 nan 0.000 0.433 60 A N 1.400 124.167 122.820 -0.087 0.000 1.892 60 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 60 A C 2.034 179.541 177.584 -0.127 0.000 1.188 60 A CA 2.104 54.073 52.037 -0.112 0.000 0.631 60 A CB -0.624 18.358 19.000 -0.029 0.000 0.822 60 A HN 0.489 nan 8.150 nan 0.000 0.447 61 K N -0.643 119.723 120.400 -0.055 0.000 2.063 61 K HA -0.087 4.232 4.320 -0.001 0.000 0.208 61 K C 1.987 178.513 176.600 -0.123 0.000 1.048 61 K CA 1.400 57.653 56.287 -0.057 0.000 0.928 61 K CB -0.269 32.294 32.500 0.105 0.000 0.713 61 K HN 0.489 nan 8.250 nan 0.000 0.442 62 L N 0.775 121.834 121.223 -0.272 0.000 2.027 62 L HA -0.197 4.142 4.340 -0.001 0.000 0.206 62 L C 2.684 179.369 176.870 -0.308 0.000 1.074 62 L CA 1.411 55.946 54.840 -0.508 0.000 0.745 62 L CB -0.425 41.109 42.059 -0.874 0.000 0.898 62 L HN 0.300 nan 8.230 nan 0.000 0.433 63 R N -0.727 119.434 120.500 -0.565 0.000 2.140 63 R HA -0.302 4.037 4.340 -0.001 0.000 0.250 63 R C 2.140 178.365 176.300 -0.125 0.000 1.150 63 R CA 2.550 58.395 56.100 -0.425 0.000 0.966 63 R CB -0.709 29.318 30.300 -0.456 0.000 0.869 63 R HN 0.521 nan 8.270 nan 0.000 0.445 64 W N 0.274 121.390 121.300 -0.306 0.000 2.335 64 W HA -0.194 4.466 4.660 -0.001 0.000 0.311 64 W C 1.630 177.962 176.519 -0.312 0.000 1.213 64 W CA 1.875 59.018 57.345 -0.337 0.000 1.274 64 W CB -0.478 28.684 29.460 -0.496 0.000 1.148 64 W HN 0.068 nan 8.180 nan 0.000 0.498 65 F N -0.867 119.121 119.950 0.064 0.000 2.163 65 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 65 F C 2.245 177.941 175.800 -0.175 0.000 1.094 65 F CA 1.398 59.362 58.000 -0.060 0.000 1.290 65 F CB -1.117 37.838 39.000 -0.074 0.000 1.017 65 F HN -0.341 nan 8.300 nan 0.000 0.483 66 V N 0.775 120.726 119.914 0.061 0.000 2.358 66 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 66 V C 1.998 178.072 176.094 -0.034 0.000 1.047 66 V CA 2.133 64.451 62.300 0.030 0.000 1.035 66 V CB -0.843 31.075 31.823 0.158 0.000 0.658 66 V HN 0.445 nan 8.190 nan 0.000 0.452 67 E N 0.399 120.550 120.200 -0.081 0.000 2.485 67 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 67 E C 1.418 177.893 176.600 -0.209 0.000 1.098 67 E CA 0.292 56.620 56.400 -0.119 0.000 0.878 67 E CB -0.074 29.561 29.700 -0.108 0.000 0.939 67 E HN 0.519 nan 8.360 nan 0.000 0.503 68 R N 0.520 120.872 120.500 -0.247 0.000 2.616 68 R HA 0.151 4.490 4.340 -0.001 0.000 0.427 68 R C -0.268 175.931 176.300 -0.169 0.000 1.030 68 R CA -0.291 55.641 56.100 -0.280 0.000 1.133 68 R CB 0.333 30.335 30.300 -0.497 0.000 1.444 68 R HN 0.062 nan 8.270 nan 0.000 0.578 69 N N 0.919 119.548 118.700 -0.119 0.000 2.666 69 N HA -0.237 4.503 4.740 -0.001 0.000 0.248 69 N C 0.563 176.024 175.510 -0.080 0.000 1.118 69 N CA 0.846 53.844 53.050 -0.087 0.000 0.722 69 N CB -1.091 37.348 38.487 -0.079 0.000 1.050 69 N HN 0.387 nan 8.380 nan 0.000 0.550 70 L N -0.977 120.211 121.223 -0.059 0.000 2.395 70 L HA 0.026 4.366 4.340 -0.001 0.000 0.218 70 L C 0.443 177.253 176.870 -0.100 0.000 1.130 70 L CA 0.706 55.532 54.840 -0.022 0.000 0.826 70 L CB 0.312 42.451 42.059 0.133 0.000 0.941 70 L HN -0.025 nan 8.230 nan 0.000 0.451 71 V N -1.367 118.486 119.914 -0.101 0.000 2.752 71 V HA 0.209 4.328 4.120 -0.001 0.000 0.302 71 V C -0.660 175.370 176.094 -0.108 0.000 1.133 71 V CA -0.562 61.640 62.300 -0.162 0.000 0.919 71 V CB 1.845 33.551 31.823 -0.193 0.000 1.026 71 V HN -0.113 nan 8.190 nan 0.000 0.429 72 T N 6.200 120.687 114.554 -0.113 0.000 3.250 72 T HA 0.325 4.675 4.350 -0.001 0.000 0.391 72 T C -2.597 172.061 174.700 -0.069 0.000 1.502 72 T CA -1.118 60.935 62.100 -0.078 0.000 1.320 72 T CB 1.014 69.838 68.868 -0.073 0.000 1.102 72 T HN 0.478 nan 8.240 nan 0.000 0.610 73 P HA 0.092 nan 4.420 nan 0.000 0.262 73 P C -0.311 176.962 177.300 -0.044 0.000 1.199 73 P CA 0.281 63.352 63.100 -0.048 0.000 0.763 73 P CB 0.666 32.341 31.700 -0.042 0.000 0.790 74 E N 2.827 123.007 120.200 -0.033 0.000 2.390 74 E HA 0.482 4.831 4.350 -0.001 0.000 0.277 74 E C 0.241 176.829 176.600 -0.020 0.000 0.939 74 E CA -0.345 56.037 56.400 -0.030 0.000 0.769 74 E CB 1.645 31.327 29.700 -0.029 0.000 1.251 74 E HN 0.529 nan 8.360 nan 0.000 0.450 75 G N 2.876 111.663 108.800 -0.022 0.000 2.561 75 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.289 75 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.289 75 G C -0.340 174.552 174.900 -0.012 0.000 1.169 75 G CA 0.604 45.694 45.100 -0.016 0.000 0.980 75 G HN 0.773 nan 8.290 nan 0.000 0.550 76 K N 0.802 121.202 120.400 0.000 0.000 2.310 76 K HA 0.558 4.877 4.320 -0.001 0.000 0.290 76 K C -0.212 176.401 176.600 0.022 0.000 1.077 76 K CA -0.160 56.133 56.287 0.010 0.000 0.922 76 K CB 0.885 33.398 32.500 0.021 0.000 1.057 76 K HN 0.712 nan 8.250 nan 0.000 0.479 77 V N 5.364 125.287 119.914 0.016 0.000 2.398 77 V HA 0.380 4.499 4.120 -0.001 0.000 0.286 77 V C -0.556 175.556 176.094 0.030 0.000 1.026 77 V CA -1.047 61.267 62.300 0.025 0.000 0.868 77 V CB 1.659 33.492 31.823 0.016 0.000 0.982 77 V HN 0.502 nan 8.190 nan 0.000 0.443 78 V N 3.565 123.500 119.914 0.036 0.000 2.347 78 V HA 0.358 4.477 4.120 -0.001 0.000 0.280 78 V C -0.402 175.662 176.094 -0.050 0.000 1.021 78 V CA -0.364 61.936 62.300 0.001 0.000 0.847 78 V CB 1.688 33.533 31.823 0.036 0.000 0.990 78 V HN 0.932 nan 8.190 nan 0.000 0.444 79 D N 5.059 125.427 120.400 -0.053 0.000 2.467 79 D HA 0.316 4.955 4.640 -0.001 0.000 0.220 79 D C -0.535 175.674 176.300 -0.151 0.000 1.103 79 D CA -0.431 53.547 54.000 -0.037 0.000 0.886 79 D CB 0.915 41.735 40.800 0.032 0.000 1.025 79 D HN 0.179 nan 8.370 nan 0.000 0.514 80 L N 3.429 124.506 121.223 -0.243 0.000 2.407 80 L HA 0.397 4.736 4.340 -0.001 0.000 0.282 80 L C 1.462 178.162 176.870 -0.283 0.000 1.110 80 L CA 0.256 54.891 54.840 -0.341 0.000 0.863 80 L CB 0.363 42.121 42.059 -0.502 0.000 1.207 80 L HN 0.702 nan 8.230 nan 0.000 0.454 81 G N 2.292 110.948 108.800 -0.239 0.000 2.325 81 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.248 81 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.248 81 G C 0.982 175.750 174.900 -0.219 0.000 1.108 81 G CA 0.088 45.060 45.100 -0.213 0.000 0.881 81 G HN 0.977 nan 8.290 nan 0.000 0.494 82 C N -0.913 118.284 119.300 -0.171 0.000 2.409 82 C HA 0.404 4.863 4.460 -0.001 0.000 0.288 82 C C 2.756 177.674 174.990 -0.120 0.000 1.395 82 C CA 0.837 59.768 59.018 -0.144 0.000 1.792 82 C CB -1.371 26.313 27.740 -0.095 0.000 1.847 82 C HN 2.531 nan 8.230 nan 0.000 0.534 83 G N 1.173 109.914 108.800 -0.099 0.000 2.583 83 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.292 83 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.292 83 G C 0.906 175.806 174.900 0.000 0.000 1.203 83 G CA 0.738 45.808 45.100 -0.050 0.000 0.987 83 G HN 0.535 nan 8.290 nan 0.000 0.554 84 R N 1.430 121.952 120.500 0.037 0.000 2.193 84 R HA 0.322 4.662 4.340 -0.001 0.000 0.213 84 R C 2.096 178.487 176.300 0.150 0.000 1.055 84 R CA 1.474 57.628 56.100 0.091 0.000 0.995 84 R CB -0.093 30.269 30.300 0.104 0.000 0.893 84 R HN 1.826 nan 8.270 nan 0.000 0.459 85 G N -1.633 107.237 108.800 0.115 0.000 2.273 85 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.162 85 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.162 85 G C 0.884 175.938 174.900 0.257 0.000 1.006 85 G CA -0.144 45.021 45.100 0.109 0.000 0.704 85 G HN 0.389 nan 8.290 nan 0.000 0.487 86 G N 0.428 109.385 108.800 0.262 0.000 2.574 86 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.220 86 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.220 86 G C 1.455 176.649 174.900 0.491 0.000 1.173 86 G CA 1.911 47.217 45.100 0.344 0.000 0.772 86 G HN 0.420 nan 8.290 nan 0.000 0.585 87 W N 1.017 122.399 121.300 0.137 0.000 2.476 87 W HA 0.204 4.864 4.660 -0.001 0.000 0.281 87 W C 3.004 179.616 176.519 0.156 0.000 1.230 87 W CA 0.643 58.082 57.345 0.156 0.000 1.287 87 W CB -0.863 28.654 29.460 0.095 0.000 1.108 87 W HN 0.191 nan 8.180 nan 0.000 0.567 88 S N -0.749 115.122 115.700 0.286 0.000 2.345 88 S HA -0.188 4.281 4.470 -0.001 0.000 0.220 88 S C 1.649 176.297 174.600 0.079 0.000 1.031 88 S CA 1.224 59.476 58.200 0.087 0.000 0.996 88 S CB -0.920 62.215 63.200 -0.108 0.000 0.882 88 S HN 0.263 nan 8.310 nan 0.000 0.445 89 Y N -0.288 120.131 120.300 0.198 0.000 2.333 89 Y HA -0.177 4.372 4.550 -0.000 0.000 0.290 89 Y C 2.349 178.363 175.900 0.190 0.000 1.144 89 Y CA 1.260 59.467 58.100 0.179 0.000 1.228 89 Y CB -0.247 38.325 38.460 0.186 0.000 0.985 89 Y HN 0.322 nan 8.280 nan 0.000 0.542 90 Y N -0.636 119.829 120.300 0.275 0.000 2.184 90 Y HA -0.235 4.314 4.550 -0.001 0.000 0.290 90 Y C 2.285 178.261 175.900 0.126 0.000 1.129 90 Y CA 0.919 59.132 58.100 0.188 0.000 1.144 90 Y CB -0.844 37.708 38.460 0.154 0.000 0.995 90 Y HN 0.071 nan 8.280 nan 0.000 0.513 91 C N 0.511 119.811 119.300 0.000 0.000 2.432 91 C HA -0.031 4.428 4.460 -0.001 0.000 0.280 91 C C 2.847 177.777 174.990 -0.100 0.000 1.353 91 C CA 1.205 60.158 59.018 -0.108 0.000 1.766 91 C CB -1.811 25.938 27.740 0.015 0.000 1.924 91 C HN 0.801 nan 8.230 nan 0.000 0.509 92 G N -0.048 108.739 108.800 -0.023 0.000 2.586 92 G HA2 0.113 4.073 3.960 -0.001 0.000 0.215 92 G HA3 0.113 4.073 3.960 -0.001 0.000 0.215 92 G C 1.445 176.288 174.900 -0.094 0.000 1.128 92 G CA 1.094 46.175 45.100 -0.032 0.000 0.774 92 G HN 0.609 nan 8.290 nan 0.000 0.543 93 G N -0.339 108.412 108.800 -0.081 0.000 3.062 93 G HA2 0.335 4.295 3.960 -0.001 0.000 0.228 93 G HA3 0.335 4.295 3.960 -0.001 0.000 0.228 93 G C 0.513 175.413 174.900 0.000 0.000 1.094 93 G CA -0.502 44.605 45.100 0.012 0.000 0.782 93 G HN 0.310 nan 8.290 nan 0.000 0.541 94 L N 1.204 122.349 121.223 -0.130 0.000 2.410 94 L HA 0.200 4.539 4.340 -0.001 0.000 0.273 94 L C 1.715 178.555 176.870 -0.050 0.000 1.152 94 L CA -0.459 54.311 54.840 -0.117 0.000 0.855 94 L CB 1.170 43.123 42.059 -0.177 0.000 1.129 94 L HN 0.087 nan 8.230 nan 0.000 0.463 95 K N 2.512 122.900 120.400 -0.021 0.000 1.976 95 K HA -0.260 4.059 4.320 -0.001 0.000 0.233 95 K C 1.304 177.889 176.600 -0.025 0.000 1.032 95 K CA 2.425 58.708 56.287 -0.007 0.000 1.032 95 K CB -0.020 32.474 32.500 -0.011 0.000 0.733 95 K HN 0.653 nan 8.250 nan 0.000 0.448 96 N N 0.418 119.099 118.700 -0.032 0.000 2.666 96 N HA -0.046 4.694 4.740 -0.001 0.000 0.194 96 N C -0.541 174.946 175.510 -0.038 0.000 1.220 96 N CA 0.330 53.361 53.050 -0.032 0.000 0.928 96 N CB -0.123 38.346 38.487 -0.031 0.000 0.997 96 N HN -0.014 nan 8.380 nan 0.000 0.447 97 V N 1.363 121.248 119.914 -0.048 0.000 2.498 97 V HA 0.183 4.302 4.120 -0.001 0.000 0.279 97 V C 1.420 177.480 176.094 -0.058 0.000 1.048 97 V CA -0.351 61.918 62.300 -0.052 0.000 0.967 97 V CB 2.071 33.855 31.823 -0.064 0.000 0.988 97 V HN 0.095 nan 8.190 nan 0.000 0.473 98 R N 2.366 122.836 120.500 -0.050 0.000 2.121 98 R HA 0.287 4.627 4.340 -0.001 0.000 0.206 98 R C 0.525 176.788 176.300 -0.061 0.000 1.094 98 R CA 0.266 56.333 56.100 -0.055 0.000 1.055 98 R CB 0.748 31.024 30.300 -0.040 0.000 0.964 98 R HN 0.789 nan 8.270 nan 0.000 0.473 99 E N 0.664 120.837 120.200 -0.045 0.000 2.331 99 E HA 0.345 4.694 4.350 -0.001 0.000 0.275 99 E C -1.698 174.885 176.600 -0.029 0.000 0.895 99 E CA -0.473 55.902 56.400 -0.042 0.000 0.753 99 E CB 2.621 32.303 29.700 -0.029 0.000 1.216 99 E HN -0.213 nan 8.360 nan 0.000 0.434 100 V N 4.112 124.007 119.914 -0.032 0.000 2.482 100 V HA 0.363 4.482 4.120 -0.001 0.000 0.295 100 V C -0.657 175.422 176.094 -0.025 0.000 1.026 100 V CA -0.771 61.515 62.300 -0.023 0.000 0.856 100 V CB 1.725 33.531 31.823 -0.030 0.000 1.001 100 V HN 0.586 nan 8.190 nan 0.000 0.424 101 K N 3.615 124.009 120.400 -0.010 0.000 2.425 101 K HA 0.723 5.043 4.320 -0.001 0.000 0.259 101 K C -0.027 176.557 176.600 -0.026 0.000 0.978 101 K CA -0.326 55.955 56.287 -0.010 0.000 0.883 101 K CB 1.531 34.042 32.500 0.019 0.000 1.110 101 K HN 0.854 nan 8.250 nan 0.000 0.436 102 G N 4.407 113.178 108.800 -0.049 0.000 2.388 102 G HA2 0.601 4.561 3.960 -0.001 0.000 0.330 102 G HA3 0.601 4.561 3.960 -0.001 0.000 0.330 102 G C -1.037 173.823 174.900 -0.067 0.000 1.142 102 G CA -0.760 44.300 45.100 -0.067 0.000 0.908 102 G HN 0.520 nan 8.290 nan 0.000 0.473 103 L N 1.433 122.601 121.223 -0.092 0.000 2.381 103 L HA 0.802 5.141 4.340 -0.001 0.000 0.268 103 L C 0.097 176.909 176.870 -0.097 0.000 0.997 103 L CA -0.892 53.900 54.840 -0.079 0.000 0.818 103 L CB 2.654 44.666 42.059 -0.079 0.000 1.310 103 L HN 0.756 nan 8.230 nan 0.000 0.416 104 T N -2.569 111.945 114.554 -0.067 0.000 2.821 104 T HA 0.336 4.685 4.350 -0.001 0.000 0.306 104 T C 0.209 174.876 174.700 -0.053 0.000 1.313 104 T CA -0.899 61.156 62.100 -0.075 0.000 1.012 104 T CB 2.646 71.474 68.868 -0.066 0.000 1.298 104 T HN 0.518 nan 8.240 nan 0.000 0.502 105 K N 0.631 120.982 120.400 -0.082 0.000 1.991 105 K HA 0.370 4.690 4.320 -0.001 0.000 0.207 105 K C 1.475 178.049 176.600 -0.044 0.000 1.045 105 K CA 1.835 58.071 56.287 -0.085 0.000 0.937 105 K CB -1.060 31.314 32.500 -0.212 0.000 0.720 105 K HN 1.151 nan 8.250 nan 0.000 0.438 106 G N -0.585 108.194 108.800 -0.034 0.000 2.552 106 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.265 106 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.265 106 G C 0.379 175.353 174.900 0.123 0.000 1.234 106 G CA -0.231 44.904 45.100 0.059 0.000 0.944 106 G HN 1.007 nan 8.290 nan 0.000 0.568 107 G N -1.032 107.827 108.800 0.099 0.000 2.855 107 G HA2 0.248 4.207 3.960 -0.001 0.000 0.352 107 G HA3 0.248 4.207 3.960 -0.001 0.000 0.352 107 G C -1.484 173.480 174.900 0.106 0.000 1.415 107 G CA 0.694 45.852 45.100 0.098 0.000 0.871 107 G HN 1.593 nan 8.290 nan 0.000 0.543 108 P HA 0.288 nan 4.420 nan 0.000 0.264 108 P C 1.067 178.357 177.300 -0.017 0.000 1.183 108 P CA 1.946 65.062 63.100 0.027 0.000 0.763 108 P CB 0.351 32.062 31.700 0.018 0.000 0.807 109 G N 1.232 109.984 108.800 -0.079 0.000 2.143 109 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.248 109 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.248 109 G C 0.001 174.614 174.900 -0.477 0.000 0.991 109 G CA -0.065 44.891 45.100 -0.240 0.000 0.689 109 G HN 0.814 nan 8.290 nan 0.000 0.522 110 H N -0.634 118.446 119.070 0.018 0.000 2.996 110 H HA 0.333 4.889 4.556 -0.001 0.000 0.368 110 H C -0.577 174.761 175.328 0.017 0.000 1.185 110 H CA -0.913 55.145 56.048 0.018 0.000 1.160 110 H CB 1.471 31.245 29.762 0.019 0.000 1.820 110 H HN 0.140 nan 8.280 nan 0.000 0.547 111 E N 2.066 122.360 120.200 0.156 0.000 2.417 111 E HA 0.038 4.388 4.350 -0.001 0.000 0.261 111 E C -0.035 176.611 176.600 0.077 0.000 1.000 111 E CA 0.317 56.770 56.400 0.089 0.000 0.919 111 E CB 0.619 30.358 29.700 0.065 0.000 0.955 111 E HN 0.411 nan 8.360 nan 0.000 0.455 112 E N 3.902 124.142 120.200 0.066 0.000 2.179 112 E HA 0.292 4.641 4.350 -0.001 0.000 0.275 112 E C -2.183 174.453 176.600 0.061 0.000 0.945 112 E CA -2.066 54.368 56.400 0.058 0.000 0.792 112 E CB 1.485 31.218 29.700 0.056 0.000 1.125 112 E HN 0.206 nan 8.360 nan 0.000 0.397 113 P HA 0.018 nan 4.420 nan 0.000 0.262 113 P C -0.226 177.143 177.300 0.115 0.000 1.182 113 P CA 0.620 63.770 63.100 0.083 0.000 0.761 113 P CB 0.436 32.168 31.700 0.053 0.000 0.795 114 I N 6.127 126.800 120.570 0.172 0.000 2.315 114 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 114 I C -1.715 174.524 176.117 0.204 0.000 1.006 114 I CA -2.623 58.767 61.300 0.150 0.000 1.265 114 I CB 1.450 39.520 38.000 0.117 0.000 1.387 114 I HN 0.139 nan 8.210 nan 0.000 0.475 115 P HA 0.185 nan 4.420 nan 0.000 0.271 115 P C -0.914 176.361 177.300 -0.042 0.000 1.226 115 P CA -0.034 63.134 63.100 0.113 0.000 0.765 115 P CB 1.029 32.754 31.700 0.042 0.000 0.835 116 M N 1.890 121.405 119.600 -0.142 0.000 2.658 116 M HA 0.231 4.711 4.480 -0.001 0.000 0.295 116 M C 0.667 176.683 176.300 -0.473 0.000 1.248 116 M CA -0.688 54.358 55.300 -0.423 0.000 0.843 116 M CB 1.997 34.077 32.600 -0.866 0.000 1.749 116 M HN 0.381 nan 8.290 nan 0.000 0.464 117 S N -1.627 113.743 115.700 -0.550 0.000 2.754 117 S HA 0.165 4.635 4.470 -0.001 0.000 0.247 117 S C 0.352 174.774 174.600 -0.296 0.000 1.031 117 S CA -0.389 57.261 58.200 -0.916 0.000 1.014 117 S CB -0.711 61.968 63.200 -0.869 0.000 0.918 117 S HN 0.796 nan 8.310 nan 0.000 0.519 118 T N 0.276 114.749 114.554 -0.135 0.000 2.855 118 T HA 0.175 4.524 4.350 -0.001 0.000 0.322 118 T C -0.016 174.858 174.700 0.291 0.000 1.088 118 T CA -0.389 61.728 62.100 0.029 0.000 1.104 118 T CB -0.206 68.653 68.868 -0.016 0.000 0.996 118 T HN 0.342 nan 8.240 nan 0.000 0.549 119 Y N 1.695 122.072 120.300 0.128 0.000 2.944 119 Y HA 0.239 4.788 4.550 -0.001 0.000 0.340 119 Y C 1.561 177.546 175.900 0.142 0.000 1.275 119 Y CA 1.184 59.366 58.100 0.138 0.000 1.590 119 Y CB -0.682 37.817 38.460 0.064 0.000 1.218 119 Y HN 1.270 nan 8.280 nan 0.000 0.576 120 G N 5.593 114.045 108.800 -0.580 0.000 2.179 120 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.260 120 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.260 120 G C 1.038 175.806 174.900 -0.220 0.000 0.977 120 G CA 0.463 45.233 45.100 -0.550 0.000 0.641 120 G HN 1.088 nan 8.290 nan 0.000 0.533 121 W N 1.909 123.182 121.300 -0.045 0.000 2.308 121 W HA -0.263 4.396 4.660 -0.001 0.000 0.301 121 W C 1.660 178.207 176.519 0.047 0.000 1.220 121 W CA 1.386 58.790 57.345 0.098 0.000 1.240 121 W CB -1.334 28.190 29.460 0.106 0.000 1.142 121 W HN 0.686 nan 8.180 nan 0.000 0.521 122 N N 1.405 119.483 118.700 -1.037 0.000 2.585 122 N HA -0.120 4.619 4.740 -0.001 0.000 0.188 122 N C 1.525 176.794 175.510 -0.402 0.000 1.102 122 N CA 0.995 53.453 53.050 -0.988 0.000 0.920 122 N CB -0.623 37.132 38.487 -1.220 0.000 0.963 122 N HN 0.266 nan 8.380 nan 0.000 0.447 123 L N 0.567 121.627 121.223 -0.272 0.000 2.640 123 L HA 0.308 4.647 4.340 -0.001 0.000 0.230 123 L C -0.332 176.487 176.870 -0.085 0.000 1.123 123 L CA -0.301 54.438 54.840 -0.167 0.000 0.900 123 L CB 0.580 42.536 42.059 -0.173 0.000 1.146 123 L HN 0.027 nan 8.230 nan 0.000 0.484 124 V N 0.687 120.582 119.914 -0.033 0.000 2.384 124 V HA 0.366 4.486 4.120 -0.001 0.000 0.287 124 V C 0.007 176.101 176.094 -0.001 0.000 1.020 124 V CA -0.540 61.747 62.300 -0.022 0.000 0.850 124 V CB 1.714 33.511 31.823 -0.043 0.000 0.987 124 V HN 0.232 nan 8.190 nan 0.000 0.436 125 R N 4.283 124.767 120.500 -0.027 0.000 2.310 125 R HA 0.661 5.001 4.340 -0.001 0.000 0.324 125 R C -1.566 174.713 176.300 -0.034 0.000 0.955 125 R CA -0.760 55.335 56.100 -0.007 0.000 0.830 125 R CB 1.564 31.864 30.300 -0.000 0.000 1.154 125 R HN 0.417 nan 8.270 nan 0.000 0.458 126 L N 3.676 124.884 121.223 -0.024 0.000 2.356 126 L HA 0.356 4.695 4.340 -0.001 0.000 0.277 126 L C -0.649 176.219 176.870 -0.003 0.000 0.996 126 L CA -0.313 54.504 54.840 -0.039 0.000 0.822 126 L CB 1.807 43.826 42.059 -0.068 0.000 1.256 126 L HN 0.583 nan 8.230 nan 0.000 0.413 127 Q N 1.645 121.441 119.800 -0.007 0.000 2.271 127 Q HA 0.725 5.065 4.340 -0.001 0.000 0.268 127 Q C -0.930 175.072 176.000 0.003 0.000 1.021 127 Q CA -0.743 55.065 55.803 0.008 0.000 0.802 127 Q CB 2.064 30.811 28.738 0.015 0.000 1.282 127 Q HN 0.552 nan 8.270 nan 0.000 0.431 128 S N 0.833 116.540 115.700 0.012 0.000 2.690 128 S HA 0.771 5.240 4.470 -0.001 0.000 0.285 128 S C 1.000 175.609 174.600 0.015 0.000 1.135 128 S CA -0.015 58.190 58.200 0.009 0.000 1.020 128 S CB 0.907 64.119 63.200 0.020 0.000 1.159 128 S HN 1.597 nan 8.310 nan 0.000 0.534 129 G N -1.129 107.680 108.800 0.015 0.000 2.168 129 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.257 129 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.257 129 G C -0.129 174.786 174.900 0.024 0.000 0.997 129 G CA 0.227 45.340 45.100 0.021 0.000 0.708 129 G HN 1.105 nan 8.290 nan 0.000 0.520 130 V N 0.711 120.636 119.914 0.019 0.000 2.459 130 V HA 0.544 4.663 4.120 -0.001 0.000 0.295 130 V C -0.378 175.741 176.094 0.042 0.000 1.029 130 V CA -0.822 61.499 62.300 0.035 0.000 0.874 130 V CB 1.999 33.838 31.823 0.026 0.000 0.985 130 V HN 0.318 nan 8.190 nan 0.000 0.438 131 D N 3.799 124.257 120.400 0.098 0.000 2.454 131 D HA 0.173 4.812 4.640 -0.001 0.000 0.225 131 D C 1.043 177.453 176.300 0.184 0.000 1.081 131 D CA -0.343 53.756 54.000 0.165 0.000 0.864 131 D CB 1.973 42.930 40.800 0.262 0.000 1.040 131 D HN 0.397 nan 8.370 nan 0.000 0.517 132 V N 2.505 122.440 119.914 0.035 0.000 2.568 132 V HA -0.186 3.934 4.120 -0.001 0.000 0.253 132 V C 1.860 177.929 176.094 -0.042 0.000 1.072 132 V CA 1.118 63.380 62.300 -0.063 0.000 1.084 132 V CB -1.272 30.361 31.823 -0.317 0.000 0.676 132 V HN 0.391 nan 8.190 nan 0.000 0.469 133 F N -0.287 119.659 119.950 -0.006 0.000 2.494 133 F HA 0.102 4.628 4.527 -0.002 0.000 0.298 133 F C 1.756 177.226 175.800 -0.551 0.000 1.106 133 F CA 1.661 59.513 58.000 -0.246 0.000 1.452 133 F CB -0.282 38.520 39.000 -0.329 0.000 1.085 133 F HN 0.216 nan 8.300 nan 0.000 0.569 134 F N -1.256 118.829 119.950 0.225 0.000 2.729 134 F HA 0.232 4.758 4.527 -0.001 0.000 0.304 134 F C 1.224 177.097 175.800 0.122 0.000 1.008 134 F CA -0.921 57.172 58.000 0.154 0.000 1.188 134 F CB -0.200 38.870 39.000 0.117 0.000 0.980 134 F HN -0.316 nan 8.300 nan 0.000 0.627 135 I N 1.640 122.375 120.570 0.276 0.000 3.161 135 I HA 0.154 4.324 4.170 -0.001 0.000 0.284 135 I C -2.146 174.061 176.117 0.150 0.000 1.252 135 I CA -1.573 59.845 61.300 0.197 0.000 1.374 135 I CB -0.153 37.965 38.000 0.198 0.000 1.359 135 I HN -0.152 nan 8.210 nan 0.000 0.606 136 P HA 0.400 nan 4.420 nan 0.000 0.281 136 P C -2.650 174.485 177.300 -0.275 0.000 1.249 136 P CA -1.555 61.503 63.100 -0.071 0.000 0.810 136 P CB 0.195 31.854 31.700 -0.068 0.000 1.008 137 P HA 0.198 nan 4.420 nan 0.000 0.268 137 P C 0.139 176.874 177.300 -0.942 0.000 1.204 137 P CA 0.450 62.709 63.100 -1.401 0.000 0.768 137 P CB 0.569 31.574 31.700 -1.158 0.000 0.842 138 E N 1.940 121.482 120.200 -1.096 0.000 2.446 138 E HA 0.409 4.758 4.350 -0.001 0.000 0.251 138 E C -0.289 176.178 176.600 -0.221 0.000 1.087 138 E CA -0.848 55.342 56.400 -0.349 0.000 0.937 138 E CB 0.855 30.559 29.700 0.008 0.000 1.254 138 E HN 0.261 nan 8.360 nan 0.000 0.479 139 R N -0.211 120.253 120.500 -0.060 0.000 2.486 139 R HA 0.481 4.820 4.340 -0.001 0.000 0.286 139 R C -0.726 175.611 176.300 0.063 0.000 0.999 139 R CA -0.462 55.629 56.100 -0.014 0.000 0.993 139 R CB 0.691 30.981 30.300 -0.017 0.000 1.084 139 R HN 0.596 nan 8.270 nan 0.000 0.487 140 C N -0.795 118.550 119.300 0.075 0.000 3.181 140 C HA 0.443 4.903 4.460 -0.001 0.000 0.362 140 C C -0.008 175.023 174.990 0.068 0.000 1.125 140 C CA -0.871 58.202 59.018 0.092 0.000 1.265 140 C CB 1.852 29.688 27.740 0.159 0.000 1.632 140 C HN 0.858 nan 8.230 nan 0.000 0.525 141 D N 1.303 121.733 120.400 0.049 0.000 2.183 141 D HA 0.068 4.708 4.640 -0.001 0.000 0.205 141 D C 1.037 177.361 176.300 0.041 0.000 0.962 141 D CA 1.918 55.940 54.000 0.037 0.000 0.849 141 D CB 0.352 41.163 40.800 0.018 0.000 0.978 141 D HN 0.927 nan 8.370 nan 0.000 0.488 142 T N -0.908 113.671 114.554 0.042 0.000 2.861 142 T HA 0.558 4.908 4.350 -0.001 0.000 0.287 142 T C -0.862 173.874 174.700 0.058 0.000 1.003 142 T CA -0.961 61.163 62.100 0.040 0.000 0.977 142 T CB 2.340 71.213 68.868 0.008 0.000 0.996 142 T HN -0.084 nan 8.240 nan 0.000 0.448 143 L N 3.971 125.237 121.223 0.072 0.000 2.342 143 L HA 0.654 4.993 4.340 -0.001 0.000 0.276 143 L C -1.391 175.513 176.870 0.057 0.000 0.997 143 L CA -0.753 54.114 54.840 0.046 0.000 0.838 143 L CB 0.875 42.950 42.059 0.027 0.000 1.224 143 L HN 0.757 nan 8.230 nan 0.000 0.416 144 L N 4.699 125.964 121.223 0.071 0.000 2.331 144 L HA 0.714 5.054 4.340 -0.001 0.000 0.275 144 L C -0.654 176.305 176.870 0.149 0.000 1.022 144 L CA -0.709 54.260 54.840 0.214 0.000 0.812 144 L CB 1.884 44.165 42.059 0.370 0.000 1.257 144 L HN 0.702 nan 8.230 nan 0.000 0.435 145 C N 1.557 121.009 119.300 0.254 0.000 2.832 145 C HA 0.367 4.827 4.460 -0.001 0.000 0.383 145 C C -0.708 174.290 174.990 0.012 0.000 1.046 145 C CA -0.507 58.513 59.018 0.003 0.000 1.242 145 C CB 1.270 28.951 27.740 -0.099 0.000 1.693 145 C HN 0.919 nan 8.230 nan 0.000 0.497 146 D N 4.255 124.487 120.400 -0.281 0.000 2.891 146 D HA 0.400 5.040 4.640 -0.001 0.000 0.332 146 D C -0.154 176.022 176.300 -0.207 0.000 1.369 146 D CA 0.048 53.856 54.000 -0.321 0.000 0.827 146 D CB 0.020 40.234 40.800 -0.977 0.000 1.141 146 D HN 0.633 nan 8.370 nan 0.000 0.464 147 I N 0.401 120.882 120.570 -0.148 0.000 2.353 147 I HA 0.619 4.788 4.170 -0.001 0.000 0.293 147 I C 0.561 176.663 176.117 -0.024 0.000 0.992 147 I CA -0.376 60.866 61.300 -0.097 0.000 1.268 147 I CB 1.857 39.773 38.000 -0.140 0.000 1.387 147 I HN 0.188 nan 8.210 nan 0.000 0.478 148 G N 5.346 114.155 108.800 0.014 0.000 1.853 148 G HA2 0.007 3.967 3.960 -0.001 0.000 0.225 148 G HA3 0.007 3.967 3.960 -0.001 0.000 0.225 148 G C -1.198 173.733 174.900 0.051 0.000 1.960 148 G CA -0.774 44.349 45.100 0.039 0.000 0.909 148 G HN 0.610 nan 8.290 nan 0.000 0.599 149 E N 1.721 121.959 120.200 0.064 0.000 2.229 149 E HA 0.486 4.836 4.350 -0.001 0.000 0.283 149 E C 0.884 177.525 176.600 0.069 0.000 1.030 149 E CA -0.320 56.122 56.400 0.070 0.000 0.836 149 E CB 0.765 30.509 29.700 0.074 0.000 1.068 149 E HN 0.581 nan 8.360 nan 0.000 0.401 150 S N 2.874 118.624 115.700 0.084 0.000 2.528 150 S HA 0.254 4.723 4.470 -0.001 0.000 0.277 150 S C -0.103 174.543 174.600 0.076 0.000 1.297 150 S CA -0.780 57.479 58.200 0.098 0.000 1.052 150 S CB 1.563 64.844 63.200 0.135 0.000 0.917 150 S HN 0.295 nan 8.310 nan 0.000 0.492 151 S N 2.646 118.389 115.700 0.071 0.000 2.521 151 S HA 0.562 5.032 4.470 -0.001 0.000 0.295 151 S C -2.273 172.356 174.600 0.048 0.000 1.098 151 S CA -1.791 56.437 58.200 0.046 0.000 0.999 151 S CB 1.291 64.510 63.200 0.031 0.000 1.034 151 S HN 0.467 nan 8.310 nan 0.000 0.483 152 P HA -0.054 nan 4.420 nan 0.000 0.223 152 P C -0.161 177.150 177.300 0.019 0.000 1.144 152 P CA 0.742 63.844 63.100 0.003 0.000 0.783 152 P CB 0.018 31.700 31.700 -0.031 0.000 0.771 153 N N -0.067 118.647 118.700 0.024 0.000 2.462 153 N HA 0.076 4.816 4.740 -0.001 0.000 0.242 153 N C -1.525 174.009 175.510 0.040 0.000 1.010 153 N CA -2.229 50.837 53.050 0.026 0.000 0.939 153 N CB 1.086 39.579 38.487 0.010 0.000 1.127 153 N HN -0.042 nan 8.380 nan 0.000 0.509 154 P HA -0.165 nan 4.420 nan 0.000 0.217 154 P C 1.057 178.348 177.300 -0.016 0.000 1.148 154 P CA 1.607 64.746 63.100 0.065 0.000 0.828 154 P CB 0.048 31.837 31.700 0.149 0.000 0.783 155 T N -3.008 111.542 114.554 -0.007 0.000 2.904 155 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 155 T C 2.007 176.689 174.700 -0.030 0.000 1.059 155 T CA 0.704 62.787 62.100 -0.028 0.000 1.137 155 T CB -1.369 67.490 68.868 -0.014 0.000 0.879 155 T HN -0.114 nan 8.240 nan 0.000 0.467 156 V N 2.109 122.014 119.914 -0.015 0.000 2.261 156 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 156 V C 2.799 178.881 176.094 -0.020 0.000 1.047 156 V CA 2.046 64.337 62.300 -0.014 0.000 1.015 156 V CB -0.712 31.110 31.823 -0.002 0.000 0.642 156 V HN 0.560 nan 8.190 nan 0.000 0.446 157 E N 0.452 120.643 120.200 -0.014 0.000 2.049 157 E HA -0.270 4.079 4.350 -0.001 0.000 0.198 157 E C 2.337 178.902 176.600 -0.059 0.000 1.007 157 E CA 1.472 57.860 56.400 -0.020 0.000 0.809 157 E CB -0.432 29.266 29.700 -0.003 0.000 0.749 157 E HN 0.590 nan 8.360 nan 0.000 0.450 158 A N 1.310 124.070 122.820 -0.100 0.000 1.917 158 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 158 A C 2.452 179.992 177.584 -0.075 0.000 1.182 158 A CA 1.964 53.930 52.037 -0.118 0.000 0.633 158 A CB -1.250 17.669 19.000 -0.136 0.000 0.819 158 A HN 0.383 nan 8.150 nan 0.000 0.448 159 G N -0.817 107.949 108.800 -0.057 0.000 2.402 159 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.216 159 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.216 159 G C 1.758 176.632 174.900 -0.043 0.000 1.162 159 G CA 0.827 45.898 45.100 -0.048 0.000 0.777 159 G HN 0.585 nan 8.290 nan 0.000 0.539 160 R N -0.230 120.250 120.500 -0.033 0.000 2.092 160 R HA -0.019 4.320 4.340 -0.001 0.000 0.231 160 R C 2.776 179.089 176.300 0.021 0.000 1.119 160 R CA 1.585 57.679 56.100 -0.010 0.000 0.970 160 R CB -0.554 29.751 30.300 0.008 0.000 0.864 160 R HN 0.262 nan 8.270 nan 0.000 0.440 161 T N 1.571 116.120 114.554 -0.009 0.000 2.821 161 T HA -0.039 4.311 4.350 -0.001 0.000 0.267 161 T C 1.877 176.575 174.700 -0.004 0.000 1.046 161 T CA 0.896 62.988 62.100 -0.012 0.000 1.139 161 T CB -0.078 68.756 68.868 -0.058 0.000 0.871 161 T HN 0.116 nan 8.240 nan 0.000 0.454 162 L N 0.402 121.613 121.223 -0.020 0.000 2.046 162 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 162 L C 2.912 179.797 176.870 0.025 0.000 1.077 162 L CA 1.305 56.136 54.840 -0.016 0.000 0.747 162 L CB -0.481 41.559 42.059 -0.032 0.000 0.896 162 L HN 0.153 nan 8.230 nan 0.000 0.432 163 R N -0.536 119.989 120.500 0.041 0.000 2.105 163 R HA -0.139 4.201 4.340 -0.001 0.000 0.239 163 R C 2.225 178.709 176.300 0.306 0.000 1.135 163 R CA 1.285 57.454 56.100 0.115 0.000 0.967 163 R CB -0.458 29.821 30.300 -0.035 0.000 0.861 163 R HN 0.210 nan 8.270 nan 0.000 0.442 164 V N 1.391 121.448 119.914 0.237 0.000 2.358 164 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 164 V C 2.326 178.450 176.094 0.050 0.000 1.047 164 V CA 1.456 63.834 62.300 0.130 0.000 1.035 164 V CB -0.363 31.501 31.823 0.069 0.000 0.658 164 V HN 0.278 nan 8.190 nan 0.000 0.452 165 L N 0.090 121.341 121.223 0.047 0.000 1.994 165 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 165 L C 2.516 179.411 176.870 0.042 0.000 1.071 165 L CA 1.760 56.621 54.840 0.035 0.000 0.745 165 L CB -0.796 41.252 42.059 -0.019 0.000 0.892 165 L HN 0.412 nan 8.230 nan 0.000 0.431 166 N N 0.155 118.880 118.700 0.043 0.000 2.149 166 N HA -0.207 4.532 4.740 -0.001 0.000 0.188 166 N C 1.928 177.478 175.510 0.065 0.000 1.019 166 N CA 1.169 54.246 53.050 0.046 0.000 0.857 166 N CB -0.208 38.302 38.487 0.039 0.000 0.997 166 N HN 0.331 nan 8.380 nan 0.000 0.426 167 L N 1.591 122.857 121.223 0.071 0.000 1.971 167 L HA -0.184 4.156 4.340 -0.001 0.000 0.215 167 L C 2.416 179.342 176.870 0.093 0.000 1.072 167 L CA 1.676 56.544 54.840 0.046 0.000 0.758 167 L CB -0.445 41.528 42.059 -0.144 0.000 0.889 167 L HN 0.054 nan 8.230 nan 0.000 0.433 168 V N -2.976 116.936 119.914 -0.004 0.000 2.626 168 V HA -0.243 3.877 4.120 -0.001 0.000 0.252 168 V C 2.204 178.325 176.094 0.045 0.000 1.067 168 V CA 1.888 64.182 62.300 -0.010 0.000 1.081 168 V CB -0.830 30.944 31.823 -0.081 0.000 0.686 168 V HN 0.608 nan 8.190 nan 0.000 0.468 169 E N 1.324 121.549 120.200 0.041 0.000 2.160 169 E HA -0.249 4.100 4.350 -0.001 0.000 0.195 169 E C 1.736 178.342 176.600 0.010 0.000 0.991 169 E CA 1.642 58.039 56.400 -0.004 0.000 0.810 169 E CB -0.095 29.624 29.700 0.033 0.000 0.742 169 E HN 0.725 nan 8.360 nan 0.000 0.466 170 N N -0.781 117.972 118.700 0.088 0.000 2.515 170 N HA -0.088 4.652 4.740 -0.001 0.000 0.185 170 N C 0.296 175.763 175.510 -0.071 0.000 1.109 170 N CA 0.642 53.701 53.050 0.014 0.000 0.903 170 N CB -0.044 38.439 38.487 -0.007 0.000 0.969 170 N HN 0.345 nan 8.380 nan 0.000 0.450 171 W N 0.397 121.630 121.300 -0.111 0.000 3.103 171 W HA 0.383 5.044 4.660 0.002 0.000 0.325 171 W C -0.026 176.418 176.519 -0.125 0.000 1.170 171 W CA -0.364 56.920 57.345 -0.103 0.000 1.712 171 W CB 0.215 29.613 29.460 -0.104 0.000 1.068 171 W HN -0.180 nan 8.180 nan 0.000 0.592 172 L N 2.457 123.673 121.223 -0.011 0.000 2.268 172 L HA 0.227 4.567 4.340 -0.001 0.000 0.289 172 L C 0.988 177.828 176.870 -0.050 0.000 1.064 172 L CA -0.272 54.478 54.840 -0.150 0.000 0.824 172 L CB 0.087 41.820 42.059 -0.544 0.000 1.202 172 L HN -0.135 nan 8.230 nan 0.000 0.433 173 S N 1.790 117.507 115.700 0.029 0.000 2.552 173 S HA 0.260 4.730 4.470 -0.001 0.000 0.271 173 S C 0.815 175.503 174.600 0.147 0.000 1.168 173 S CA -0.651 57.597 58.200 0.079 0.000 1.026 173 S CB 0.641 63.872 63.200 0.052 0.000 1.120 173 S HN 0.554 nan 8.310 nan 0.000 0.514 174 N N 1.257 120.032 118.700 0.124 0.000 2.062 174 N HA 0.018 4.757 4.740 -0.001 0.000 0.191 174 N C -0.039 175.557 175.510 0.143 0.000 1.042 174 N CA 1.289 54.415 53.050 0.128 0.000 0.845 174 N CB -0.321 38.208 38.487 0.070 0.000 1.024 174 N HN 0.606 nan 8.380 nan 0.000 0.424 175 N N -0.519 118.245 118.700 0.105 0.000 2.735 175 N HA 0.130 4.869 4.740 -0.001 0.000 0.312 175 N C -1.382 174.181 175.510 0.089 0.000 1.843 175 N CA -0.243 52.864 53.050 0.095 0.000 0.945 175 N CB 1.049 39.568 38.487 0.053 0.000 1.299 175 N HN 0.155 nan 8.380 nan 0.000 0.489 176 T N -1.908 112.726 114.554 0.134 0.000 2.845 176 T HA 0.263 4.613 4.350 -0.001 0.000 0.288 176 T C 0.214 175.008 174.700 0.157 0.000 0.980 176 T CA -0.838 61.336 62.100 0.123 0.000 1.071 176 T CB 1.360 70.298 68.868 0.117 0.000 0.941 176 T HN -0.018 nan 8.240 nan 0.000 0.487 177 Q N 2.316 122.143 119.800 0.045 0.000 2.332 177 Q HA 0.452 4.792 4.340 -0.001 0.000 0.263 177 Q C -0.559 175.439 176.000 -0.005 0.000 0.979 177 Q CA -0.032 55.722 55.803 -0.082 0.000 0.885 177 Q CB 0.717 29.402 28.738 -0.088 0.000 1.218 177 Q HN 0.830 nan 8.270 nan 0.000 0.405 178 F N -1.222 118.603 119.950 -0.208 0.000 2.654 178 F HA 0.588 5.115 4.527 -0.000 0.000 0.308 178 F C -1.205 174.427 175.800 -0.280 0.000 1.108 178 F CA -1.305 56.543 58.000 -0.253 0.000 0.957 178 F CB 1.093 39.872 39.000 -0.369 0.000 1.309 178 F HN 0.392 nan 8.300 nan 0.000 0.446 179 C N 3.599 122.921 119.300 0.037 0.000 2.660 179 C HA 0.801 5.260 4.460 -0.001 0.000 0.336 179 C C -1.397 173.723 174.990 0.218 0.000 1.058 179 C CA -0.402 58.588 59.018 -0.047 0.000 1.368 179 C CB 0.169 27.727 27.740 -0.303 0.000 1.884 179 C HN 0.778 nan 8.230 nan 0.000 0.454 180 V N 6.393 126.475 119.914 0.281 0.000 2.407 180 V HA 0.384 4.503 4.120 -0.001 0.000 0.291 180 V C 0.179 176.411 176.094 0.229 0.000 1.018 180 V CA -0.649 61.824 62.300 0.288 0.000 0.842 180 V CB 1.633 33.589 31.823 0.222 0.000 0.996 180 V HN 0.795 nan 8.190 nan 0.000 0.426 181 K N 3.842 124.306 120.400 0.106 0.000 2.447 181 K HA 0.241 4.561 4.320 -0.001 0.000 0.281 181 K C -0.752 175.722 176.600 -0.210 0.000 1.031 181 K CA 0.018 56.040 56.287 -0.441 0.000 1.019 181 K CB 0.700 33.016 32.500 -0.308 0.000 0.918 181 K HN 0.491 nan 8.250 nan 0.000 0.476 182 V N 7.981 127.753 119.914 -0.236 0.000 2.250 182 V HA -0.006 4.114 4.120 -0.001 0.000 0.268 182 V C 1.072 177.111 176.094 -0.092 0.000 1.043 182 V CA -0.538 61.708 62.300 -0.090 0.000 0.814 182 V CB 0.517 32.325 31.823 -0.026 0.000 1.072 182 V HN 0.864 nan 8.190 nan 0.000 0.451 183 L N 3.563 124.742 121.223 -0.073 0.000 1.991 183 L HA -0.134 4.205 4.340 -0.001 0.000 0.221 183 L C 1.189 178.073 176.870 0.022 0.000 1.079 183 L CA 2.152 56.983 54.840 -0.014 0.000 0.778 183 L CB -0.225 41.837 42.059 0.005 0.000 0.893 183 L HN 0.640 nan 8.230 nan 0.000 0.437 184 N N -0.500 118.170 118.700 -0.050 0.000 2.696 184 N HA 0.270 5.009 4.740 -0.001 0.000 0.246 184 N C -2.268 173.093 175.510 -0.249 0.000 1.057 184 N CA -1.624 51.327 53.050 -0.165 0.000 0.867 184 N CB 1.346 39.671 38.487 -0.270 0.000 1.141 184 N HN 0.224 nan 8.380 nan 0.000 0.517 185 P HA 0.044 nan 4.420 nan 0.000 0.261 185 P C 0.577 177.792 177.300 -0.142 0.000 1.268 185 P CA 0.268 63.287 63.100 -0.135 0.000 0.833 185 P CB -0.052 31.628 31.700 -0.034 0.000 1.231 186 Y N -2.867 117.276 120.300 -0.262 0.000 2.503 186 Y HA 0.344 4.894 4.550 -0.000 0.000 0.278 186 Y C 1.171 177.014 175.900 -0.095 0.000 1.111 186 Y CA -0.593 57.381 58.100 -0.209 0.000 1.270 186 Y CB -1.062 37.206 38.460 -0.321 0.000 1.063 186 Y HN -0.303 nan 8.280 nan 0.000 0.548 187 M N 2.878 122.188 119.600 -0.484 0.000 2.303 187 M HA -0.022 4.458 4.480 -0.001 0.000 0.350 187 M C 1.595 177.822 176.300 -0.121 0.000 1.518 187 M CA 0.515 55.650 55.300 -0.277 0.000 1.070 187 M CB 0.390 32.783 32.600 -0.346 0.000 1.910 187 M HN 0.618 nan 8.290 nan 0.000 0.458 188 S N 2.757 118.430 115.700 -0.045 0.000 2.457 188 S HA -0.301 4.168 4.470 -0.001 0.000 0.269 188 S C 1.723 176.292 174.600 -0.051 0.000 1.139 188 S CA 2.329 60.512 58.200 -0.028 0.000 1.176 188 S CB -0.982 62.211 63.200 -0.012 0.000 1.088 188 S HN 0.836 nan 8.310 nan 0.000 0.443 189 S N 0.979 116.640 115.700 -0.066 0.000 2.436 189 S HA 0.112 4.582 4.470 -0.001 0.000 0.228 189 S C 1.785 176.339 174.600 -0.078 0.000 1.014 189 S CA 0.712 58.875 58.200 -0.062 0.000 0.950 189 S CB -0.580 62.586 63.200 -0.057 0.000 0.784 189 S HN 0.377 nan 8.310 nan 0.000 0.504 190 V N 1.994 121.846 119.914 -0.103 0.000 2.591 190 V HA 0.013 4.133 4.120 -0.001 0.000 0.249 190 V C 2.351 178.378 176.094 -0.112 0.000 1.053 190 V CA 1.194 63.425 62.300 -0.115 0.000 1.068 190 V CB -0.688 31.048 31.823 -0.145 0.000 0.689 190 V HN 0.466 nan 8.190 nan 0.000 0.462 191 I N 0.243 120.756 120.570 -0.095 0.000 2.208 191 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 191 I C 2.575 178.646 176.117 -0.078 0.000 1.097 191 I CA 2.084 63.338 61.300 -0.077 0.000 1.363 191 I CB -0.261 37.712 38.000 -0.045 0.000 1.051 191 I HN 0.439 nan 8.210 nan 0.000 0.413 192 E N 1.299 121.459 120.200 -0.066 0.000 2.017 192 E HA -0.324 4.026 4.350 -0.001 0.000 0.193 192 E C 2.174 178.728 176.600 -0.077 0.000 0.997 192 E CA 1.643 58.008 56.400 -0.059 0.000 0.804 192 E CB 0.002 29.674 29.700 -0.045 0.000 0.757 192 E HN 0.083 nan 8.360 nan 0.000 0.448 193 K N 0.256 120.605 120.400 -0.086 0.000 2.044 193 K HA -0.184 4.135 4.320 -0.001 0.000 0.210 193 K C 2.053 178.558 176.600 -0.159 0.000 1.049 193 K CA 1.818 58.045 56.287 -0.101 0.000 0.927 193 K CB -0.335 32.108 32.500 -0.096 0.000 0.713 193 K HN 0.182 nan 8.250 nan 0.000 0.443 194 M N 0.975 120.456 119.600 -0.199 0.000 2.108 194 M HA -0.159 4.320 4.480 -0.001 0.000 0.261 194 M C 1.861 178.002 176.300 -0.264 0.000 1.066 194 M CA 1.745 56.857 55.300 -0.314 0.000 1.107 194 M CB -0.943 31.491 32.600 -0.277 0.000 1.356 194 M HN 0.278 nan 8.290 nan 0.000 0.406 195 E N -0.292 119.818 120.200 -0.151 0.000 2.110 195 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 195 E C 2.024 178.579 176.600 -0.075 0.000 0.988 195 E CA 1.298 57.642 56.400 -0.094 0.000 0.804 195 E CB -0.137 29.529 29.700 -0.057 0.000 0.745 195 E HN 0.526 nan 8.360 nan 0.000 0.458 196 A N 1.334 124.107 122.820 -0.078 0.000 1.841 196 A HA -0.139 4.181 4.320 -0.001 0.000 0.214 196 A C 2.213 179.779 177.584 -0.030 0.000 1.195 196 A CA 0.915 52.927 52.037 -0.042 0.000 0.611 196 A CB -0.774 18.205 19.000 -0.035 0.000 0.835 196 A HN 0.132 nan 8.150 nan 0.000 0.443 197 L N -0.656 120.507 121.223 -0.101 0.000 2.089 197 L HA -0.323 4.017 4.340 -0.001 0.000 0.213 197 L C 2.948 179.846 176.870 0.047 0.000 1.079 197 L CA 2.053 56.838 54.840 -0.091 0.000 0.758 197 L CB -0.443 41.297 42.059 -0.531 0.000 0.891 197 L HN 0.602 nan 8.230 nan 0.000 0.433 198 Q N -0.230 119.526 119.800 -0.073 0.000 2.050 198 Q HA -0.255 4.084 4.340 -0.001 0.000 0.202 198 Q C 2.355 178.450 176.000 0.159 0.000 0.980 198 Q CA 1.584 57.456 55.803 0.115 0.000 0.840 198 Q CB 0.067 28.819 28.738 0.023 0.000 0.898 198 Q HN 0.310 nan 8.270 nan 0.000 0.424 199 R N 0.171 120.713 120.500 0.071 0.000 2.091 199 R HA -0.124 4.215 4.340 -0.001 0.000 0.238 199 R C 2.243 178.561 176.300 0.031 0.000 1.136 199 R CA 1.764 57.893 56.100 0.048 0.000 0.959 199 R CB 0.059 30.370 30.300 0.018 0.000 0.856 199 R HN 0.131 nan 8.270 nan 0.000 0.437 200 K N -1.398 119.022 120.400 0.033 0.000 2.062 200 K HA -0.065 4.254 4.320 -0.001 0.000 0.205 200 K C 0.300 176.661 176.600 -0.398 0.000 1.051 200 K CA 1.228 57.418 56.287 -0.162 0.000 0.941 200 K CB 0.193 32.651 32.500 -0.069 0.000 0.719 200 K HN 0.358 nan 8.250 nan 0.000 0.440 201 H N -1.058 118.172 119.070 0.267 0.000 2.790 201 H HA 0.248 4.803 4.556 -0.001 0.000 0.232 201 H C 0.355 176.003 175.328 0.533 0.000 1.313 201 H CA -0.015 56.234 56.048 0.335 0.000 1.011 201 H CB 0.726 30.619 29.762 0.219 0.000 2.105 201 H HN 0.371 nan 8.280 nan 0.000 0.580 202 G N 0.850 109.931 108.800 0.468 0.000 2.582 202 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.300 202 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.300 202 G C 0.819 176.083 174.900 0.606 0.000 1.300 202 G CA 0.305 45.643 45.100 0.398 0.000 0.959 202 G HN 1.318 nan 8.290 nan 0.000 0.548 203 G N -1.950 107.077 108.800 0.378 0.000 2.894 203 G HA2 0.437 4.396 3.960 -0.001 0.000 0.247 203 G HA3 0.437 4.396 3.960 -0.001 0.000 0.247 203 G C 0.211 175.407 174.900 0.494 0.000 1.442 203 G CA 1.170 46.488 45.100 0.363 0.000 0.897 203 G HN 2.892 nan 8.290 nan 0.000 0.550 204 A N -1.273 121.829 122.820 0.470 0.000 2.568 204 A HA 0.818 5.137 4.320 -0.001 0.000 0.291 204 A C -0.471 177.356 177.584 0.404 0.000 1.159 204 A CA -0.460 51.790 52.037 0.356 0.000 0.679 204 A CB 0.960 20.088 19.000 0.213 0.000 1.285 204 A HN 1.451 nan 8.150 nan 0.000 0.428 205 L N 0.641 122.020 121.223 0.260 0.000 2.312 205 L HA 0.624 4.964 4.340 -0.001 0.000 0.281 205 L C -0.909 176.117 176.870 0.261 0.000 1.070 205 L CA -0.694 54.301 54.840 0.259 0.000 0.805 205 L CB 1.404 43.558 42.059 0.157 0.000 1.174 205 L HN 0.420 nan 8.230 nan 0.000 0.434 206 V N 2.674 122.789 119.914 0.335 0.000 2.686 206 V HA 0.406 4.525 4.120 -0.001 0.000 0.306 206 V C -0.330 176.005 176.094 0.402 0.000 1.065 206 V CA -0.818 61.708 62.300 0.376 0.000 0.894 206 V CB 2.177 34.307 31.823 0.511 0.000 1.004 206 V HN 0.655 nan 8.190 nan 0.000 0.424 207 R N 3.288 123.920 120.500 0.220 0.000 2.265 207 R HA 0.324 4.664 4.340 -0.001 0.000 0.314 207 R C -0.190 176.001 176.300 -0.182 0.000 1.053 207 R CA 0.107 56.256 56.100 0.081 0.000 0.931 207 R CB 0.494 30.780 30.300 -0.024 0.000 1.024 207 R HN 0.830 nan 8.270 nan 0.000 0.457 208 N N 5.452 123.980 118.700 -0.287 0.000 2.419 208 N HA 0.237 4.976 4.740 -0.001 0.000 0.264 208 N C -1.652 173.387 175.510 -0.786 0.000 1.031 208 N CA -1.909 50.568 53.050 -0.955 0.000 0.951 208 N CB 1.195 39.240 38.487 -0.736 0.000 1.101 208 N HN 0.448 nan 8.380 nan 0.000 0.488 209 P HA -0.165 nan 4.420 nan 0.000 0.223 209 P C 0.785 177.818 177.300 -0.445 0.000 1.144 209 P CA 1.074 63.823 63.100 -0.584 0.000 0.783 209 P CB 0.240 31.642 31.700 -0.496 0.000 0.771 210 L N -1.133 119.793 121.223 -0.495 0.000 2.599 210 L HA 0.052 4.392 4.340 -0.001 0.000 0.230 210 L C 1.110 177.860 176.870 -0.201 0.000 1.141 210 L CA 0.162 54.816 54.840 -0.310 0.000 0.877 210 L CB -0.439 41.454 42.059 -0.277 0.000 1.009 210 L HN -0.117 nan 8.230 nan 0.000 0.447 211 S N -0.204 115.385 115.700 -0.186 0.000 2.592 211 S HA 0.336 4.805 4.470 -0.001 0.000 0.271 211 S C 0.272 174.804 174.600 -0.113 0.000 1.326 211 S CA -0.621 57.533 58.200 -0.077 0.000 1.024 211 S CB 0.956 64.147 63.200 -0.015 0.000 0.921 211 S HN 0.107 nan 8.310 nan 0.000 0.527 212 R N 2.076 122.535 120.500 -0.068 0.000 2.528 212 R HA 0.326 4.665 4.340 -0.001 0.000 0.271 212 R C 1.185 177.411 176.300 -0.123 0.000 1.056 212 R CA -0.592 55.440 56.100 -0.113 0.000 1.117 212 R CB 0.023 30.282 30.300 -0.069 0.000 1.085 212 R HN 0.500 nan 8.270 nan 0.000 0.530 213 N N 0.068 118.613 118.700 -0.257 0.000 2.453 213 N HA -0.122 4.618 4.740 -0.001 0.000 0.183 213 N C 0.709 176.281 175.510 0.105 0.000 1.041 213 N CA 1.191 54.058 53.050 -0.304 0.000 0.900 213 N CB -0.036 37.896 38.487 -0.924 0.000 0.961 213 N HN 0.586 nan 8.380 nan 0.000 0.443 214 S N -1.132 114.637 115.700 0.115 0.000 2.515 214 S HA -0.014 4.456 4.470 -0.001 0.000 0.231 214 S C 0.986 175.901 174.600 0.525 0.000 0.987 214 S CA 0.129 58.558 58.200 0.381 0.000 0.936 214 S CB 0.011 63.371 63.200 0.267 0.000 0.766 214 S HN 0.185 nan 8.310 nan 0.000 0.528 215 T N 0.524 115.318 114.554 0.399 0.000 2.861 215 T HA 0.300 4.650 4.350 -0.001 0.000 0.287 215 T C -0.467 174.385 174.700 0.254 0.000 1.003 215 T CA -0.718 61.616 62.100 0.390 0.000 0.977 215 T CB 1.246 70.257 68.868 0.239 0.000 0.996 215 T HN 0.287 nan 8.240 nan 0.000 0.448 216 H N 3.606 122.771 119.070 0.159 0.000 2.537 216 H HA 0.243 4.799 4.556 -0.001 0.000 0.295 216 H C 0.477 175.814 175.328 0.016 0.000 1.054 216 H CA -0.285 55.685 56.048 -0.130 0.000 1.156 216 H CB 0.062 29.703 29.762 -0.202 0.000 1.468 216 H HN 0.800 nan 8.280 nan 0.000 0.551 217 E N 0.923 121.245 120.200 0.204 0.000 2.414 217 E HA 0.186 4.536 4.350 -0.001 0.000 0.263 217 E C -0.599 176.076 176.600 0.126 0.000 1.000 217 E CA 0.068 56.542 56.400 0.123 0.000 0.914 217 E CB 0.950 30.694 29.700 0.073 0.000 0.948 217 E HN 0.227 nan 8.360 nan 0.000 0.444 218 M N 2.463 122.106 119.600 0.072 0.000 2.501 218 M HA 0.318 4.797 4.480 -0.001 0.000 0.293 218 M C -1.582 174.759 176.300 0.069 0.000 1.192 218 M CA -0.906 54.496 55.300 0.171 0.000 0.886 218 M CB 2.061 34.769 32.600 0.180 0.000 1.710 218 M HN 0.504 nan 8.290 nan 0.000 0.457 219 Y N 0.473 120.917 120.300 0.240 0.000 2.330 219 Y HA 0.299 4.849 4.550 -0.001 0.000 0.336 219 Y C -0.607 175.419 175.900 0.210 0.000 1.036 219 Y CA -0.259 57.933 58.100 0.154 0.000 1.125 219 Y CB 1.025 39.403 38.460 -0.136 0.000 1.194 219 Y HN 0.611 nan 8.280 nan 0.000 0.469 220 W N 6.599 127.987 121.300 0.146 0.000 2.481 220 W HA 0.517 5.176 4.660 -0.002 0.000 0.320 220 W C -1.088 175.559 176.519 0.213 0.000 1.209 220 W CA -1.399 56.060 57.345 0.190 0.000 1.400 220 W CB 0.042 29.619 29.460 0.195 0.000 1.361 220 W HN 0.269 nan 8.180 nan 0.000 0.456 221 V N 4.337 124.331 119.914 0.134 0.000 2.581 221 V HA 0.504 4.623 4.120 -0.001 0.000 0.303 221 V C 1.047 176.833 176.094 -0.513 0.000 1.041 221 V CA -0.188 61.958 62.300 -0.257 0.000 0.907 221 V CB 1.130 32.855 31.823 -0.165 0.000 0.994 221 V HN 0.603 nan 8.190 nan 0.000 0.442 222 S N 3.419 118.424 115.700 -1.159 0.000 2.380 222 S HA -0.186 4.283 4.470 -0.001 0.000 0.217 222 S C 1.026 175.381 174.600 -0.409 0.000 1.036 222 S CA 1.512 59.013 58.200 -1.164 0.000 1.050 222 S CB -0.962 61.472 63.200 -1.276 0.000 1.016 222 S HN 0.855 nan 8.310 nan 0.000 0.419 223 N N 3.539 122.055 118.700 -0.307 0.000 3.085 223 N HA 0.507 5.247 4.740 -0.001 0.000 0.313 223 N C -0.330 175.141 175.510 -0.065 0.000 1.277 223 N CA 0.618 53.580 53.050 -0.148 0.000 1.150 223 N CB -0.505 37.905 38.487 -0.128 0.000 1.437 223 N HN 0.637 nan 8.380 nan 0.000 0.558 224 A N -0.970 121.836 122.820 -0.023 0.000 2.555 224 A HA 0.550 4.869 4.320 -0.001 0.000 0.297 224 A C -0.603 177.034 177.584 0.089 0.000 1.060 224 A CA -0.664 51.398 52.037 0.042 0.000 0.710 224 A CB 1.352 20.398 19.000 0.077 0.000 1.282 224 A HN 0.122 nan 8.150 nan 0.000 0.399 225 S N 0.124 115.875 115.700 0.084 0.000 2.704 225 S HA 0.955 5.425 4.470 -0.001 0.000 0.305 225 S C -0.043 174.616 174.600 0.097 0.000 1.107 225 S CA 0.312 58.570 58.200 0.098 0.000 0.993 225 S CB 1.776 65.019 63.200 0.072 0.000 1.110 225 S HN 2.607 nan 8.310 nan 0.000 0.534 226 G N 2.147 111.002 108.800 0.092 0.000 2.249 226 G HA2 0.121 4.081 3.960 -0.001 0.000 0.252 226 G HA3 0.121 4.081 3.960 -0.001 0.000 0.252 226 G C -1.360 173.583 174.900 0.072 0.000 1.697 226 G CA -1.041 44.107 45.100 0.080 0.000 0.916 226 G HN 0.812 nan 8.290 nan 0.000 0.725 227 N N 1.745 120.477 118.700 0.054 0.000 2.440 227 N HA 0.128 4.868 4.740 -0.001 0.000 0.265 227 N C 1.764 177.298 175.510 0.040 0.000 1.239 227 N CA -0.023 53.052 53.050 0.042 0.000 0.909 227 N CB 0.379 38.886 38.487 0.033 0.000 1.066 227 N HN 0.446 nan 8.380 nan 0.000 0.474 228 I N 3.150 123.736 120.570 0.026 0.000 2.118 228 I HA -0.361 3.808 4.170 -0.001 0.000 0.241 228 I C 1.780 177.909 176.117 0.019 0.000 1.070 228 I CA 1.175 62.483 61.300 0.013 0.000 1.327 228 I CB -0.145 37.836 38.000 -0.031 0.000 1.034 228 I HN 0.466 nan 8.210 nan 0.000 0.405 229 V N -0.089 119.834 119.914 0.015 0.000 2.343 229 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 229 V C 2.571 178.685 176.094 0.033 0.000 1.051 229 V CA 2.220 64.533 62.300 0.022 0.000 1.036 229 V CB -0.806 31.027 31.823 0.017 0.000 0.654 229 V HN 0.518 nan 8.190 nan 0.000 0.451 230 S N 0.958 116.677 115.700 0.033 0.000 2.368 230 S HA -0.198 4.272 4.470 -0.001 0.000 0.225 230 S C 2.257 176.883 174.600 0.043 0.000 1.030 230 S CA 2.080 60.302 58.200 0.035 0.000 0.999 230 S CB -0.447 62.773 63.200 0.033 0.000 0.844 230 S HN 0.805 nan 8.310 nan 0.000 0.459 231 S N 0.452 116.183 115.700 0.052 0.000 2.428 231 S HA 0.021 4.490 4.470 -0.001 0.000 0.230 231 S C 1.750 176.395 174.600 0.076 0.000 1.014 231 S CA 1.036 59.276 58.200 0.065 0.000 0.957 231 S CB -0.558 62.693 63.200 0.083 0.000 0.784 231 S HN 0.376 nan 8.310 nan 0.000 0.499 232 V N 2.563 122.524 119.914 0.079 0.000 2.649 232 V HA -0.009 4.110 4.120 -0.001 0.000 0.248 232 V C 2.386 178.554 176.094 0.123 0.000 1.054 232 V CA 1.316 63.688 62.300 0.120 0.000 1.073 232 V CB -0.782 31.093 31.823 0.087 0.000 0.699 232 V HN 0.506 nan 8.190 nan 0.000 0.463 233 N N -0.162 118.582 118.700 0.072 0.000 2.354 233 N HA -0.000 4.739 4.740 -0.001 0.000 0.179 233 N C 1.785 177.304 175.510 0.015 0.000 1.021 233 N CA 1.088 54.169 53.050 0.051 0.000 0.887 233 N CB -0.110 38.401 38.487 0.041 0.000 0.974 233 N HN 0.403 nan 8.380 nan 0.000 0.437 234 M N 0.162 119.768 119.600 0.009 0.000 2.296 234 M HA -0.069 4.410 4.480 -0.001 0.000 0.265 234 M C 1.285 177.540 176.300 -0.074 0.000 1.064 234 M CA 0.894 56.182 55.300 -0.019 0.000 1.109 234 M CB 0.114 32.712 32.600 -0.002 0.000 1.396 234 M HN 0.029 nan 8.290 nan 0.000 0.430 235 I N -0.925 119.588 120.570 -0.095 0.000 2.480 235 I HA -0.118 4.051 4.170 -0.001 0.000 0.251 235 I C 2.348 178.195 176.117 -0.450 0.000 1.124 235 I CA 1.065 62.206 61.300 -0.266 0.000 1.444 235 I CB -1.427 36.410 38.000 -0.271 0.000 1.098 235 I HN 0.152 nan 8.210 nan 0.000 0.428 236 S N 0.911 116.464 115.700 -0.245 0.000 2.359 236 S HA -0.166 4.303 4.470 -0.001 0.000 0.224 236 S C 2.124 176.585 174.600 -0.231 0.000 1.035 236 S CA 1.258 59.316 58.200 -0.236 0.000 1.018 236 S CB -0.240 62.966 63.200 0.011 0.000 0.876 236 S HN 0.388 nan 8.310 nan 0.000 0.448 237 R N 0.487 120.912 120.500 -0.125 0.000 2.081 237 R HA -0.007 4.332 4.340 -0.001 0.000 0.235 237 R C 2.540 178.772 176.300 -0.114 0.000 1.131 237 R CA 1.409 57.463 56.100 -0.077 0.000 0.960 237 R CB -0.385 29.893 30.300 -0.036 0.000 0.856 237 R HN 0.433 nan 8.270 nan 0.000 0.436 238 M N 0.868 120.369 119.600 -0.166 0.000 2.065 238 M HA -0.212 4.267 4.480 -0.001 0.000 0.259 238 M C 1.991 178.162 176.300 -0.214 0.000 1.069 238 M CA 1.781 56.979 55.300 -0.169 0.000 1.110 238 M CB -0.114 32.372 32.600 -0.190 0.000 1.328 238 M HN 0.142 nan 8.290 nan 0.000 0.405 239 L N 0.156 121.155 121.223 -0.373 0.000 2.079 239 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 239 L C 2.396 179.073 176.870 -0.322 0.000 1.081 239 L CA 1.304 55.891 54.840 -0.422 0.000 0.752 239 L CB -0.695 40.785 42.059 -0.966 0.000 0.896 239 L HN 0.430 nan 8.230 nan 0.000 0.433 240 I N -0.346 120.095 120.570 -0.215 0.000 2.353 240 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 240 I C 2.161 178.329 176.117 0.084 0.000 1.119 240 I CA 0.811 62.113 61.300 0.003 0.000 1.417 240 I CB -0.396 37.707 38.000 0.172 0.000 1.078 240 I HN 0.341 nan 8.210 nan 0.000 0.421 241 N N 1.379 120.093 118.700 0.024 0.000 2.120 241 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 241 N C 1.772 177.337 175.510 0.091 0.000 1.024 241 N CA 1.211 54.296 53.050 0.058 0.000 0.852 241 N CB -0.363 38.133 38.487 0.015 0.000 1.003 241 N HN 0.350 nan 8.380 nan 0.000 0.424 242 R N -0.315 120.219 120.500 0.057 0.000 2.328 242 R HA -0.008 4.331 4.340 -0.001 0.000 0.207 242 R C 1.340 177.850 176.300 0.349 0.000 1.056 242 R CA 0.291 56.466 56.100 0.125 0.000 1.016 242 R CB -0.261 30.046 30.300 0.012 0.000 0.872 242 R HN 0.158 nan 8.270 nan 0.000 0.471 243 F N 0.927 121.046 119.950 0.282 0.000 2.186 243 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 243 F C 1.517 177.367 175.800 0.083 0.000 1.090 243 F CA 0.945 59.002 58.000 0.095 0.000 1.307 243 F CB -0.325 38.642 39.000 -0.055 0.000 1.019 243 F HN -0.113 nan 8.300 nan 0.000 0.489 244 T N -0.330 114.388 114.554 0.274 0.000 2.947 244 T HA 0.545 4.894 4.350 -0.001 0.000 0.337 244 T C -0.232 174.542 174.700 0.124 0.000 1.139 244 T CA -0.505 61.688 62.100 0.155 0.000 0.992 244 T CB 0.588 69.522 68.868 0.110 0.000 1.043 244 T HN -0.148 nan 8.240 nan 0.000 0.498 245 M N 2.946 122.613 119.600 0.112 0.000 2.602 245 M HA 0.522 5.002 4.480 -0.001 0.000 0.312 245 M C -0.426 175.894 176.300 0.034 0.000 1.181 245 M CA -0.712 54.636 55.300 0.080 0.000 0.910 245 M CB 3.011 35.666 32.600 0.092 0.000 1.723 245 M HN 0.578 nan 8.290 nan 0.000 0.459 246 R N 1.591 122.097 120.500 0.009 0.000 2.476 246 R HA 0.491 4.830 4.340 -0.001 0.000 0.305 246 R C -1.053 175.175 176.300 -0.121 0.000 0.965 246 R CA -0.743 55.292 56.100 -0.107 0.000 0.867 246 R CB 1.111 31.315 30.300 -0.161 0.000 1.176 246 R HN 0.777 nan 8.270 nan 0.000 0.447 247 H N 0.929 120.012 119.070 0.021 0.000 3.099 247 H HA -0.087 4.469 4.556 -0.001 0.000 0.322 247 H C -1.022 174.314 175.328 0.013 0.000 1.339 247 H CA 0.054 56.112 56.048 0.016 0.000 1.225 247 H CB -1.176 28.593 29.762 0.012 0.000 1.417 247 H HN 0.646 nan 8.280 nan 0.000 0.444 248 K N 0.986 121.436 120.400 0.084 0.000 2.480 248 K HA 0.441 4.761 4.320 -0.001 0.000 0.241 248 K C 0.871 177.499 176.600 0.047 0.000 1.261 248 K CA 0.311 56.631 56.287 0.055 0.000 1.193 248 K CB 0.391 32.919 32.500 0.047 0.000 1.598 248 K HN 0.530 nan 8.250 nan 0.000 0.278 249 K N 0.759 121.192 120.400 0.056 0.000 2.259 249 K HA 0.760 5.079 4.320 -0.001 0.000 0.249 249 K C -0.684 175.931 176.600 0.024 0.000 0.942 249 K CA -0.676 55.642 56.287 0.053 0.000 0.816 249 K CB 1.663 34.208 32.500 0.075 0.000 1.155 249 K HN 0.375 nan 8.250 nan 0.000 0.428 250 A N 0.897 123.736 122.820 0.032 0.000 2.304 250 A HA 0.723 5.043 4.320 -0.001 0.000 0.301 250 A C 0.502 178.100 177.584 0.024 0.000 1.132 250 A CA 0.212 52.225 52.037 -0.039 0.000 0.819 250 A CB 0.388 19.304 19.000 -0.139 0.000 1.094 250 A HN 1.360 nan 8.150 nan 0.000 0.492 251 T N 0.020 114.545 114.554 -0.048 0.000 2.771 251 T HA 0.633 4.982 4.350 -0.001 0.000 0.281 251 T C -0.675 174.009 174.700 -0.026 0.000 0.982 251 T CA -0.278 61.840 62.100 0.031 0.000 0.978 251 T CB 0.165 69.033 68.868 -0.000 0.000 0.930 251 T HN 0.373 nan 8.240 nan 0.000 0.447 252 Y N 1.710 121.999 120.300 -0.020 0.000 2.458 252 Y HA 0.593 5.142 4.550 -0.001 0.000 0.322 252 Y C 0.830 176.724 175.900 -0.011 0.000 1.259 252 Y CA -0.812 57.278 58.100 -0.016 0.000 1.302 252 Y CB 1.341 39.794 38.460 -0.011 0.000 1.314 252 Y HN 0.800 nan 8.280 nan 0.000 0.509 253 E N -0.157 120.136 120.200 0.155 0.000 2.372 253 E HA 0.433 4.783 4.350 -0.001 0.000 0.279 253 E C -3.103 173.554 176.600 0.095 0.000 0.946 253 E CA -2.621 53.834 56.400 0.090 0.000 0.769 253 E CB 1.678 31.403 29.700 0.042 0.000 1.230 253 E HN 0.162 nan 8.360 nan 0.000 0.442 254 P HA -0.049 nan 4.420 nan 0.000 0.267 254 P C -0.682 176.656 177.300 0.063 0.000 1.201 254 P CA 0.135 63.272 63.100 0.062 0.000 0.775 254 P CB 0.440 32.165 31.700 0.043 0.000 0.854 255 D N 0.663 121.105 120.400 0.070 0.000 2.411 255 D HA 0.149 4.788 4.640 -0.001 0.000 0.251 255 D C -0.661 175.684 176.300 0.075 0.000 1.201 255 D CA -0.300 53.745 54.000 0.074 0.000 0.996 255 D CB 0.598 41.452 40.800 0.090 0.000 1.101 255 D HN -0.076 nan 8.370 nan 0.000 0.504 256 V N 1.780 121.744 119.914 0.082 0.000 2.614 256 V HA 0.148 4.267 4.120 -0.001 0.000 0.291 256 V C 0.336 176.512 176.094 0.137 0.000 1.049 256 V CA -0.121 62.242 62.300 0.105 0.000 1.038 256 V CB 1.219 33.107 31.823 0.107 0.000 0.980 256 V HN 0.502 nan 8.190 nan 0.000 0.481 257 D N 4.046 124.528 120.400 0.137 0.000 2.381 257 D HA 0.302 4.941 4.640 -0.001 0.000 0.235 257 D C 0.236 176.647 176.300 0.185 0.000 1.068 257 D CA -0.393 53.695 54.000 0.147 0.000 0.832 257 D CB 1.680 42.535 40.800 0.091 0.000 1.101 257 D HN 0.469 nan 8.370 nan 0.000 0.515 258 L N 3.770 125.114 121.223 0.202 0.000 2.688 258 L HA 0.248 4.587 4.340 -0.001 0.000 0.234 258 L C 1.728 178.711 176.870 0.190 0.000 1.192 258 L CA -0.136 54.830 54.840 0.210 0.000 0.984 258 L CB -0.524 41.661 42.059 0.210 0.000 1.232 258 L HN 0.648 nan 8.230 nan 0.000 0.465 259 G N 1.254 110.171 108.800 0.195 0.000 2.614 259 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.303 259 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.303 259 G C 0.009 174.848 174.900 -0.101 0.000 1.270 259 G CA 0.273 45.444 45.100 0.119 0.000 0.988 259 G HN 0.716 nan 8.290 nan 0.000 0.551 260 S N -2.601 113.127 115.700 0.048 0.000 2.683 260 S HA 0.691 5.160 4.470 -0.001 0.000 0.264 260 S C 0.635 175.397 174.600 0.270 0.000 1.066 260 S CA 0.531 58.757 58.200 0.043 0.000 0.846 260 S CB 0.968 64.035 63.200 -0.222 0.000 1.114 260 S HN 3.350 nan 8.310 nan 0.000 0.476 261 G N 0.600 109.587 108.800 0.312 0.000 2.814 261 G HA2 0.294 4.253 3.960 -0.001 0.000 0.677 261 G HA3 0.294 4.253 3.960 -0.001 0.000 0.677 261 G C -0.060 175.041 174.900 0.335 0.000 1.429 261 G CA 0.094 45.425 45.100 0.385 0.000 0.868 261 G HN 2.220 nan 8.290 nan 0.000 0.553 262 T N -1.751 112.885 114.554 0.138 0.000 2.754 262 T HA 0.648 4.998 4.350 -0.001 0.000 0.286 262 T C 0.489 175.066 174.700 -0.205 0.000 0.997 262 T CA 0.311 62.263 62.100 -0.246 0.000 0.982 262 T CB 1.704 70.419 68.868 -0.255 0.000 1.027 262 T HN 1.050 nan 8.240 nan 0.000 0.529 263 R N 0.548 120.849 120.500 -0.332 0.000 2.628 263 R HA 0.412 4.752 4.340 -0.001 0.000 0.288 263 R C -1.068 175.129 176.300 -0.171 0.000 0.980 263 R CA -0.660 55.287 56.100 -0.255 0.000 0.891 263 R CB 1.118 31.141 30.300 -0.462 0.000 1.188 263 R HN 0.726 nan 8.270 nan 0.000 0.450 264 N N 4.466 123.116 118.700 -0.083 0.000 2.466 264 N HA 0.452 5.192 4.740 -0.001 0.000 0.294 264 N C -0.444 175.032 175.510 -0.056 0.000 1.129 264 N CA -0.424 52.585 53.050 -0.069 0.000 0.931 264 N CB 1.410 39.875 38.487 -0.037 0.000 1.193 264 N HN 0.372 nan 8.380 nan 0.000 0.500 265 I N 0.000 120.537 120.570 -0.055 0.000 2.984 265 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 265 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 265 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 265 I HN 0.000 nan 8.210 nan 0.000 0.494