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 2pw0_1_B DATA FIRST_RESID 5 DATA SEQUENCE LFPPQIKVAA TYMRGGTSKG VFFRLQDLPE AAQVPGPARD ALLLRVIGSP DATA SEQUENCE DPYAKQIDGM GGATSSTSKT VILSHSSKAN HDVDYLFGQV SIDKPFVDWS DATA SEQUENCE GNCGNLTAAV GAFAISNGLI DAARIPRNGV CTVRIWQANI GKTIIAHVPI DATA SEQUENCE TDGAVQETGD FELDGVTFPA AEVQIEFMNP AADXXXXXXC MFPTGNLVDV DATA SEQUENCE XXXXXXXXFN ATMINAGIPT IFINAEDLGY TGTELQDDIN SDXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXKIAF VAPPKSYASS SGKTVAAEDV DATA SEQUENCE DLLVRALXXX KLHHAMMGTA AVAIGTAAAI PGTLVNLAAG GGEKEAVRFG DATA SEQUENCE HPSGTLRVGA QAVQENGEWT VIKAIMSRSA RVLMEGFVRV PKP 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.611 176.870 -0.432 0.000 1.165 5 L CA 0.000 54.711 54.840 -0.214 0.000 0.813 5 L CB 0.000 41.880 42.059 -0.299 0.000 0.961 6 F N 2.223 122.176 119.950 0.005 0.000 2.403 6 F HA 0.584 5.051 4.527 -0.100 0.000 0.355 6 F C -1.714 174.089 175.800 0.005 0.000 1.119 6 F CA -1.707 56.297 58.000 0.006 0.000 1.007 6 F CB 0.901 39.905 39.000 0.007 0.000 1.194 6 F HN 0.239 nan 8.300 nan 0.000 0.443 7 P HA 0.223 nan 4.420 nan 0.000 0.270 7 P C -2.475 174.880 177.300 0.091 0.000 1.223 7 P CA -0.988 62.158 63.100 0.078 0.000 0.785 7 P CB -0.205 31.522 31.700 0.045 0.000 0.923 8 P HA 0.082 nan 4.420 nan 0.000 0.270 8 P C -0.265 177.062 177.300 0.046 0.000 1.223 8 P CA -0.088 63.041 63.100 0.048 0.000 0.785 8 P CB 0.369 32.086 31.700 0.028 0.000 0.923 9 Q N 0.533 120.358 119.800 0.041 0.000 2.395 9 Q HA 0.152 4.432 4.340 -0.100 0.000 0.271 9 Q C 0.555 176.577 176.000 0.038 0.000 1.026 9 Q CA -0.083 55.745 55.803 0.042 0.000 0.900 9 Q CB 0.228 28.990 28.738 0.040 0.000 1.266 9 Q HN 0.453 nan 8.270 nan 0.000 0.430 10 I N -1.520 119.078 120.570 0.047 0.000 2.764 10 I HA 0.333 4.443 4.170 -0.100 0.000 0.294 10 I C -0.539 175.623 176.117 0.074 0.000 1.045 10 I CA -0.638 60.692 61.300 0.050 0.000 1.340 10 I CB 0.676 38.708 38.000 0.054 0.000 1.436 10 I HN 0.312 nan 8.210 nan 0.000 0.567 11 K N 4.026 124.475 120.400 0.081 0.000 2.244 11 K HA 0.674 4.934 4.320 -0.100 0.000 0.260 11 K C -1.425 175.347 176.600 0.286 0.000 0.951 11 K CA -0.778 55.602 56.287 0.155 0.000 0.826 11 K CB 2.540 35.035 32.500 -0.008 0.000 1.108 11 K HN 0.468 nan 8.250 nan 0.000 0.433 12 V N 2.230 122.376 119.914 0.387 0.000 2.483 12 V HA 0.358 4.418 4.120 -0.100 0.000 0.297 12 V C -0.129 176.199 176.094 0.389 0.000 1.027 12 V CA -1.178 61.353 62.300 0.385 0.000 0.855 12 V CB 1.527 33.537 31.823 0.312 0.000 0.995 12 V HN 0.952 nan 8.190 nan 0.000 0.424 13 A N 3.967 126.930 122.820 0.237 0.000 2.546 13 A HA 0.699 4.959 4.320 -0.100 0.000 0.243 13 A C 0.465 178.063 177.584 0.023 0.000 1.063 13 A CA 0.833 52.721 52.037 -0.249 0.000 0.757 13 A CB 0.050 18.910 19.000 -0.234 0.000 0.991 13 A HN 1.770 nan 8.150 nan 0.000 0.503 14 A N 2.117 124.867 122.820 -0.116 0.000 2.610 14 A HA 0.806 5.066 4.320 -0.100 0.000 0.291 14 A C -0.403 177.150 177.584 -0.052 0.000 1.086 14 A CA -0.411 51.554 52.037 -0.120 0.000 0.677 14 A CB 1.075 19.895 19.000 -0.299 0.000 1.278 14 A HN 1.013 nan 8.150 nan 0.000 0.414 15 T N 0.949 115.529 114.554 0.044 0.000 2.848 15 T HA 0.519 4.809 4.350 -0.100 0.000 0.285 15 T C -1.599 173.207 174.700 0.177 0.000 0.995 15 T CA -0.100 62.071 62.100 0.118 0.000 0.970 15 T CB 0.979 69.968 68.868 0.202 0.000 0.976 15 T HN 0.570 nan 8.240 nan 0.000 0.441 16 Y N 4.310 124.617 120.300 0.013 0.000 2.335 16 Y HA 0.686 5.175 4.550 -0.100 0.000 0.339 16 Y C -0.573 175.341 175.900 0.023 0.000 0.987 16 Y CA -1.328 56.803 58.100 0.051 0.000 1.140 16 Y CB 0.569 39.047 38.460 0.031 0.000 1.173 16 Y HN 0.565 nan 8.280 nan 0.000 0.486 17 M N 6.106 125.558 119.600 -0.246 0.000 2.518 17 M HA 0.447 4.867 4.480 -0.100 0.000 0.300 17 M C -0.818 175.312 176.300 -0.284 0.000 1.175 17 M CA -0.984 54.130 55.300 -0.310 0.000 0.890 17 M CB 2.823 35.109 32.600 -0.523 0.000 1.710 17 M HN 0.515 nan 8.290 nan 0.000 0.453 18 R N 0.739 121.112 120.500 -0.213 0.000 2.265 18 R HA 0.597 4.877 4.340 -0.100 0.000 0.314 18 R C -0.549 175.720 176.300 -0.050 0.000 1.053 18 R CA -0.116 55.922 56.100 -0.104 0.000 0.931 18 R CB 0.911 31.177 30.300 -0.057 0.000 1.024 18 R HN 0.905 nan 8.270 nan 0.000 0.457 19 G N 2.426 111.238 108.800 0.022 0.000 2.574 19 G HA2 0.503 4.403 3.960 -0.100 0.000 0.306 19 G HA3 0.503 4.403 3.960 -0.100 0.000 0.306 19 G C 0.174 175.111 174.900 0.063 0.000 1.334 19 G CA -0.010 45.116 45.100 0.044 0.000 0.954 19 G HN 0.981 nan 8.290 nan 0.000 0.500 20 G N 2.195 111.033 108.800 0.063 0.000 2.583 20 G HA2 -0.185 3.715 3.960 -0.100 0.000 0.292 20 G HA3 -0.185 3.715 3.960 -0.100 0.000 0.292 20 G C 1.202 176.155 174.900 0.088 0.000 1.203 20 G CA 1.228 46.377 45.100 0.082 0.000 0.987 20 G HN 1.895 nan 8.290 nan 0.000 0.554 21 T N -1.879 112.738 114.554 0.104 0.000 3.273 21 T HA 0.650 4.940 4.350 -0.100 0.000 0.254 21 T C 0.404 175.226 174.700 0.205 0.000 1.002 21 T CA 0.917 63.112 62.100 0.159 0.000 0.913 21 T CB 0.018 68.980 68.868 0.157 0.000 1.056 21 T HN 0.980 nan 8.240 nan 0.000 0.576 22 S N 0.404 116.182 115.700 0.131 0.000 2.627 22 S HA 0.626 5.037 4.470 -0.100 0.000 0.283 22 S C -0.871 173.767 174.600 0.063 0.000 1.127 22 S CA -1.110 57.158 58.200 0.114 0.000 0.863 22 S CB 2.201 65.476 63.200 0.125 0.000 1.121 22 S HN 0.351 nan 8.310 nan 0.000 0.479 23 K N 0.345 120.775 120.400 0.050 0.000 2.318 23 K HA 0.778 5.038 4.320 -0.100 0.000 0.249 23 K C -0.344 176.311 176.600 0.093 0.000 0.942 23 K CA -0.887 55.384 56.287 -0.027 0.000 0.808 23 K CB 2.167 34.585 32.500 -0.137 0.000 1.189 23 K HN 0.755 nan 8.250 nan 0.000 0.428 24 G N 0.268 109.146 108.800 0.131 0.000 2.692 24 G HA2 0.450 4.350 3.960 -0.100 0.000 0.291 24 G HA3 0.450 4.350 3.960 -0.100 0.000 0.291 24 G C -1.539 173.577 174.900 0.360 0.000 1.423 24 G CA -0.563 44.676 45.100 0.232 0.000 0.843 24 G HN 0.284 nan 8.290 nan 0.000 0.486 25 V N 0.800 120.848 119.914 0.223 0.000 2.407 25 V HA 0.515 4.575 4.120 -0.100 0.000 0.278 25 V C -0.718 175.251 176.094 -0.208 0.000 1.037 25 V CA -0.294 62.071 62.300 0.109 0.000 0.900 25 V CB 0.556 32.374 31.823 -0.008 0.000 0.983 25 V HN 0.504 nan 8.190 nan 0.000 0.459 26 F N 4.601 124.307 119.950 -0.407 0.000 2.469 26 F HA 0.724 5.191 4.527 -0.099 0.000 0.332 26 F C -0.285 175.124 175.800 -0.651 0.000 1.103 26 F CA -0.511 57.201 58.000 -0.480 0.000 0.979 26 F CB 1.660 40.330 39.000 -0.549 0.000 1.137 26 F HN 0.318 nan 8.300 nan 0.000 0.463 27 F N 1.270 121.181 119.950 -0.064 0.000 2.565 27 F HA 0.534 5.000 4.527 -0.102 0.000 0.313 27 F C 0.009 175.839 175.800 0.050 0.000 1.091 27 F CA -1.212 56.827 58.000 0.065 0.000 0.915 27 F CB 1.576 40.616 39.000 0.067 0.000 1.208 27 F HN 0.233 nan 8.300 nan 0.000 0.453 28 R N 1.967 122.738 120.500 0.451 0.000 2.491 28 R HA 0.157 4.437 4.340 -0.100 0.000 0.283 28 R C 1.079 177.534 176.300 0.258 0.000 1.072 28 R CA -0.496 55.822 56.100 0.364 0.000 1.048 28 R CB 0.712 31.217 30.300 0.343 0.000 0.983 28 R HN 0.677 nan 8.270 nan 0.000 0.450 29 L N 4.029 125.365 121.223 0.188 0.000 2.021 29 L HA -0.299 3.981 4.340 -0.100 0.000 0.215 29 L C 2.386 179.317 176.870 0.103 0.000 1.074 29 L CA 2.038 56.949 54.840 0.118 0.000 0.760 29 L CB -0.589 41.527 42.059 0.094 0.000 0.889 29 L HN 0.725 nan 8.230 nan 0.000 0.433 30 Q N -2.131 117.741 119.800 0.119 0.000 2.364 30 Q HA -0.191 4.089 4.340 -0.100 0.000 0.207 30 Q C 0.974 177.038 176.000 0.107 0.000 0.970 30 Q CA 1.568 57.430 55.803 0.098 0.000 0.888 30 Q CB -0.432 28.364 28.738 0.096 0.000 0.951 30 Q HN 0.506 nan 8.270 nan 0.000 0.469 31 D N 0.821 121.308 120.400 0.145 0.000 2.348 31 D HA 0.138 4.718 4.640 -0.100 0.000 0.211 31 D C 0.474 176.856 176.300 0.138 0.000 0.998 31 D CA 0.186 54.284 54.000 0.163 0.000 0.873 31 D CB 0.196 41.126 40.800 0.217 0.000 0.925 31 D HN 0.252 nan 8.370 nan 0.000 0.524 32 L N 1.566 122.835 121.223 0.077 0.000 2.452 32 L HA 0.167 4.447 4.340 -0.100 0.000 0.267 32 L C -1.951 174.923 176.870 0.006 0.000 1.188 32 L CA -1.620 53.210 54.840 -0.018 0.000 0.821 32 L CB -0.019 41.979 42.059 -0.101 0.000 1.102 32 L HN -0.262 nan 8.230 nan 0.000 0.470 33 P HA -0.038 nan 4.420 nan 0.000 0.266 33 P C 0.298 177.592 177.300 -0.010 0.000 1.193 33 P CA -0.064 63.037 63.100 0.003 0.000 0.770 33 P CB 0.468 32.165 31.700 -0.006 0.000 0.836 34 E N 2.252 122.453 120.200 0.001 0.000 2.097 34 E HA -0.262 4.028 4.350 -0.100 0.000 0.196 34 E C 1.948 178.537 176.600 -0.019 0.000 1.000 34 E CA 2.041 58.438 56.400 -0.004 0.000 0.804 34 E CB -0.687 29.014 29.700 0.002 0.000 0.740 34 E HN 0.537 nan 8.360 nan 0.000 0.454 35 A N 1.146 123.954 122.820 -0.020 0.000 1.978 35 A HA -0.102 4.158 4.320 -0.100 0.000 0.220 35 A C 2.218 179.775 177.584 -0.044 0.000 1.170 35 A CA 1.880 53.900 52.037 -0.028 0.000 0.636 35 A CB -0.307 18.680 19.000 -0.021 0.000 0.810 35 A HN 0.245 nan 8.150 nan 0.000 0.448 36 A N -1.264 121.523 122.820 -0.054 0.000 2.307 36 A HA 0.184 4.444 4.320 -0.100 0.000 0.218 36 A C 1.617 179.148 177.584 -0.089 0.000 1.228 36 A CA 0.409 52.397 52.037 -0.081 0.000 0.857 36 A CB -0.250 18.686 19.000 -0.106 0.000 0.897 36 A HN 0.619 nan 8.150 nan 0.000 0.495 37 Q N -0.169 119.593 119.800 -0.063 0.000 2.444 37 Q HA 0.102 4.382 4.340 -0.100 0.000 0.206 37 Q C 0.249 176.208 176.000 -0.069 0.000 0.948 37 Q CA 0.554 56.325 55.803 -0.053 0.000 0.946 37 Q CB 0.141 28.865 28.738 -0.022 0.000 1.027 37 Q HN 0.646 nan 8.270 nan 0.000 0.513 38 V N -3.202 116.659 119.914 -0.089 0.000 2.914 38 V HA 0.608 4.668 4.120 -0.100 0.000 0.314 38 V C -2.865 173.129 176.094 -0.166 0.000 1.084 38 V CA -3.215 59.017 62.300 -0.113 0.000 0.963 38 V CB 1.544 33.316 31.823 -0.085 0.000 1.025 38 V HN -0.181 nan 8.190 nan 0.000 0.432 39 P HA 0.595 nan 4.420 nan 0.000 0.268 39 P C 0.263 177.440 177.300 -0.205 0.000 1.205 39 P CA 1.006 63.916 63.100 -0.318 0.000 0.771 39 P CB 0.744 32.213 31.700 -0.385 0.000 0.858 40 G N 2.394 111.084 108.800 -0.184 0.000 2.359 40 G HA2 0.088 3.988 3.960 -0.100 0.000 0.293 40 G HA3 0.088 3.988 3.960 -0.100 0.000 0.293 40 G C -2.681 172.188 174.900 -0.052 0.000 1.300 40 G CA -0.768 44.274 45.100 -0.098 0.000 0.888 40 G HN 0.124 nan 8.290 nan 0.000 0.541 41 P HA -0.038 nan 4.420 nan 0.000 0.216 41 P C 2.157 179.454 177.300 -0.005 0.000 1.150 41 P CA 2.734 65.834 63.100 -0.001 0.000 0.843 41 P CB 0.094 31.795 31.700 0.003 0.000 0.787 42 A N -0.279 122.530 122.820 -0.019 0.000 1.898 42 A HA -0.205 4.055 4.320 -0.100 0.000 0.216 42 A C 2.417 179.984 177.584 -0.027 0.000 1.181 42 A CA 1.624 53.648 52.037 -0.021 0.000 0.620 42 A CB -1.083 17.901 19.000 -0.027 0.000 0.819 42 A HN 0.055 nan 8.150 nan 0.000 0.442 43 R N -0.264 120.213 120.500 -0.040 0.000 2.070 43 R HA -0.166 4.114 4.340 -0.100 0.000 0.233 43 R C 1.445 177.758 176.300 0.021 0.000 1.137 43 R CA 1.936 58.013 56.100 -0.039 0.000 0.945 43 R CB -0.415 29.838 30.300 -0.078 0.000 0.845 43 R HN 0.393 nan 8.270 nan 0.000 0.430 44 D N 0.522 120.957 120.400 0.058 0.000 2.123 44 D HA -0.141 4.439 4.640 -0.100 0.000 0.196 44 D C 1.778 178.091 176.300 0.022 0.000 0.992 44 D CA 1.619 55.668 54.000 0.081 0.000 0.833 44 D CB -0.358 40.489 40.800 0.079 0.000 0.954 44 D HN 0.429 nan 8.370 nan 0.000 0.455 45 A N 0.632 123.461 122.820 0.014 0.000 1.908 45 A HA -0.152 4.108 4.320 -0.100 0.000 0.218 45 A C 2.155 179.741 177.584 0.004 0.000 1.181 45 A CA 1.230 53.273 52.037 0.010 0.000 0.627 45 A CB -0.744 18.262 19.000 0.011 0.000 0.818 45 A HN 0.269 nan 8.150 nan 0.000 0.445 46 L N -0.106 121.111 121.223 -0.010 0.000 1.994 46 L HA -0.102 4.178 4.340 -0.100 0.000 0.208 46 L C 2.284 179.144 176.870 -0.016 0.000 1.071 46 L CA 1.796 56.623 54.840 -0.023 0.000 0.745 46 L CB -0.541 41.478 42.059 -0.067 0.000 0.892 46 L HN 0.400 nan 8.230 nan 0.000 0.431 47 L N -1.142 120.066 121.223 -0.025 0.000 2.046 47 L HA -0.243 4.037 4.340 -0.100 0.000 0.208 47 L C 2.596 179.469 176.870 0.005 0.000 1.077 47 L CA 1.314 56.152 54.840 -0.003 0.000 0.747 47 L CB -0.721 41.330 42.059 -0.013 0.000 0.896 47 L HN 0.324 nan 8.230 nan 0.000 0.432 48 L N -0.703 120.514 121.223 -0.009 0.000 2.012 48 L HA -0.204 4.076 4.340 -0.100 0.000 0.210 48 L C 2.969 179.850 176.870 0.019 0.000 1.073 48 L CA 1.119 55.957 54.840 -0.004 0.000 0.748 48 L CB -0.474 41.585 42.059 -0.000 0.000 0.891 48 L HN 0.227 nan 8.230 nan 0.000 0.431 49 R N -0.446 120.069 120.500 0.026 0.000 2.090 49 R HA -0.057 4.223 4.340 -0.100 0.000 0.228 49 R C 2.223 178.552 176.300 0.049 0.000 1.110 49 R CA 0.912 57.034 56.100 0.036 0.000 0.973 49 R CB -0.884 29.437 30.300 0.036 0.000 0.869 49 R HN 0.230 nan 8.270 nan 0.000 0.440 50 V N 1.496 121.451 119.914 0.068 0.000 2.332 50 V HA -0.220 3.840 4.120 -0.100 0.000 0.248 50 V C 2.291 178.429 176.094 0.073 0.000 1.055 50 V CA 1.436 63.799 62.300 0.105 0.000 1.038 50 V CB -0.336 31.611 31.823 0.208 0.000 0.651 50 V HN 0.162 nan 8.190 nan 0.000 0.450 51 I N -0.218 120.388 120.570 0.059 0.000 2.716 51 I HA 0.117 4.227 4.170 -0.100 0.000 0.259 51 I C 1.776 177.911 176.117 0.030 0.000 1.172 51 I CA 1.569 62.894 61.300 0.042 0.000 1.478 51 I CB -0.800 37.219 38.000 0.031 0.000 1.104 51 I HN 0.562 nan 8.210 nan 0.000 0.439 52 G N 0.870 109.689 108.800 0.032 0.000 2.145 52 G HA2 -0.177 3.723 3.960 -0.100 0.000 0.176 52 G HA3 -0.177 3.723 3.960 -0.100 0.000 0.176 52 G C 0.160 175.082 174.900 0.038 0.000 1.013 52 G CA 0.149 45.270 45.100 0.034 0.000 0.689 52 G HN 0.325 nan 8.290 nan 0.000 0.506 53 S N 0.936 116.654 115.700 0.029 0.000 2.648 53 S HA 0.829 5.239 4.470 -0.100 0.000 0.305 53 S C -2.415 172.199 174.600 0.023 0.000 1.094 53 S CA -1.134 57.080 58.200 0.025 0.000 0.983 53 S CB 2.679 65.888 63.200 0.014 0.000 1.101 53 S HN 0.276 nan 8.310 nan 0.000 0.514 54 P HA 0.273 nan 4.420 nan 0.000 0.275 54 P C -1.304 176.004 177.300 0.013 0.000 1.228 54 P CA -0.123 62.987 63.100 0.017 0.000 0.786 54 P CB 0.428 32.135 31.700 0.012 0.000 0.927 55 D N 3.120 123.528 120.400 0.013 0.000 2.462 55 D HA 0.240 4.820 4.640 -0.100 0.000 0.245 55 D C -1.602 174.677 176.300 -0.035 0.000 1.122 55 D CA -2.496 51.517 54.000 0.022 0.000 0.864 55 D CB 1.047 41.894 40.800 0.077 0.000 1.098 55 D HN 0.051 nan 8.370 nan 0.000 0.541 56 P HA -0.131 nan 4.420 nan 0.000 0.219 56 P C 0.819 177.963 177.300 -0.261 0.000 1.146 56 P CA 1.028 63.973 63.100 -0.258 0.000 0.808 56 P CB 0.042 31.493 31.700 -0.415 0.000 0.779 57 Y N -0.259 120.043 120.300 0.003 0.000 2.516 57 Y HA 0.284 4.835 4.550 0.002 0.000 0.291 57 Y C 1.721 177.623 175.900 0.003 0.000 1.131 57 Y CA 0.476 58.577 58.100 0.002 0.000 1.281 57 Y CB -0.671 37.790 38.460 0.001 0.000 1.013 57 Y HN -0.102 nan 8.280 nan 0.000 0.554 58 A N 0.232 123.126 122.820 0.124 0.000 2.822 58 A HA -0.262 3.998 4.320 -0.100 0.000 0.287 58 A C 1.207 178.838 177.584 0.078 0.000 1.479 58 A CA 1.206 53.288 52.037 0.076 0.000 0.779 58 A CB -1.693 17.336 19.000 0.048 0.000 1.022 58 A HN 0.396 nan 8.150 nan 0.000 0.532 59 K N -1.068 119.392 120.400 0.100 0.000 2.464 59 K HA 0.189 4.449 4.320 -0.100 0.000 0.206 59 K C 0.782 177.410 176.600 0.048 0.000 1.186 59 K CA 0.619 56.943 56.287 0.062 0.000 0.990 59 K CB 0.245 32.773 32.500 0.047 0.000 1.003 59 K HN 0.781 nan 8.250 nan 0.000 0.562 60 Q N 0.620 120.457 119.800 0.062 0.000 2.434 60 Q HA -0.186 4.094 4.340 -0.100 0.000 0.299 60 Q C 0.627 176.643 176.000 0.026 0.000 1.286 60 Q CA 0.253 56.083 55.803 0.045 0.000 0.872 60 Q CB -1.891 26.869 28.738 0.037 0.000 1.193 60 Q HN 0.306 nan 8.270 nan 0.000 0.466 61 I N -0.407 120.175 120.570 0.020 0.000 3.111 61 I HA -0.105 4.005 4.170 -0.100 0.000 0.272 61 I C 1.299 177.412 176.117 -0.006 0.000 1.268 61 I CA 0.647 61.944 61.300 -0.006 0.000 1.467 61 I CB 0.209 38.189 38.000 -0.034 0.000 1.087 61 I HN 0.138 nan 8.210 nan 0.000 0.467 62 D N 0.809 121.217 120.400 0.013 0.000 2.738 62 D HA 0.321 4.901 4.640 -0.100 0.000 0.246 62 D C 0.225 176.535 176.300 0.016 0.000 1.270 62 D CA 0.150 54.159 54.000 0.014 0.000 0.833 62 D CB 0.075 40.892 40.800 0.029 0.000 1.040 62 D HN 0.285 nan 8.370 nan 0.000 0.487 63 G N -0.539 108.264 108.800 0.006 0.000 2.494 63 G HA2 0.100 4.000 3.960 -0.100 0.000 0.308 63 G HA3 0.100 4.000 3.960 -0.100 0.000 0.308 63 G C 0.306 175.190 174.900 -0.027 0.000 1.263 63 G CA -0.405 44.696 45.100 0.001 0.000 0.840 63 G HN -0.040 nan 8.290 nan 0.000 0.479 64 M N 0.864 120.441 119.600 -0.039 0.000 2.558 64 M HA 0.193 4.613 4.480 -0.100 0.000 0.255 64 M C 1.586 177.854 176.300 -0.054 0.000 1.113 64 M CA 0.363 55.591 55.300 -0.120 0.000 1.097 64 M CB -0.767 31.740 32.600 -0.155 0.000 1.426 64 M HN 0.583 nan 8.290 nan 0.000 0.488 65 G N -0.506 108.302 108.800 0.013 0.000 2.636 65 G HA2 0.344 4.244 3.960 -0.100 0.000 0.246 65 G HA3 0.344 4.244 3.960 -0.100 0.000 0.246 65 G C 0.757 175.687 174.900 0.051 0.000 1.216 65 G CA -0.049 45.082 45.100 0.052 0.000 0.854 65 G HN 0.463 nan 8.290 nan 0.000 0.572 66 G N -1.299 107.540 108.800 0.067 0.000 3.651 66 G HA2 0.520 4.420 3.960 -0.100 0.000 0.279 66 G HA3 0.520 4.420 3.960 -0.100 0.000 0.279 66 G C 0.925 175.842 174.900 0.029 0.000 1.024 66 G CA 0.918 46.048 45.100 0.051 0.000 0.813 66 G HN 1.968 nan 8.290 nan 0.000 0.518 67 A N -0.519 122.319 122.820 0.031 0.000 2.887 67 A HA -0.093 4.167 4.320 -0.100 0.000 0.257 67 A C 0.910 178.501 177.584 0.013 0.000 1.372 67 A CA 1.639 53.691 52.037 0.025 0.000 0.879 67 A CB -2.428 16.587 19.000 0.025 0.000 1.082 67 A HN 1.826 nan 8.150 nan 0.000 0.703 68 T N -4.084 110.476 114.554 0.009 0.000 2.883 68 T HA 0.689 4.980 4.350 -0.100 0.000 0.296 68 T C 1.152 175.865 174.700 0.022 0.000 1.117 68 T CA 0.523 62.620 62.100 -0.005 0.000 1.006 68 T CB 1.413 70.246 68.868 -0.059 0.000 1.191 68 T HN 1.516 nan 8.240 nan 0.000 0.508 69 S N 0.909 116.630 115.700 0.035 0.000 2.419 69 S HA -0.113 4.297 4.470 -0.100 0.000 0.235 69 S C 1.760 176.427 174.600 0.112 0.000 1.019 69 S CA 1.303 59.552 58.200 0.082 0.000 0.982 69 S CB -1.006 62.263 63.200 0.115 0.000 0.789 69 S HN 0.679 nan 8.310 nan 0.000 0.490 70 S N 1.225 116.968 115.700 0.072 0.000 2.603 70 S HA 0.094 4.504 4.470 -0.100 0.000 0.220 70 S C 1.392 176.039 174.600 0.080 0.000 0.967 70 S CA 0.840 59.098 58.200 0.097 0.000 0.920 70 S CB -0.057 63.153 63.200 0.017 0.000 0.773 70 S HN 0.937 nan 8.310 nan 0.000 0.529 71 T N -2.903 111.696 114.554 0.074 0.000 3.192 71 T HA 0.263 4.553 4.350 -0.100 0.000 0.295 71 T C 0.352 175.123 174.700 0.119 0.000 0.947 71 T CA -0.317 61.845 62.100 0.103 0.000 0.916 71 T CB 0.294 69.209 68.868 0.079 0.000 1.169 71 T HN 0.050 nan 8.240 nan 0.000 0.540 72 S N 1.349 117.106 115.700 0.096 0.000 2.497 72 S HA 0.536 4.946 4.470 -0.100 0.000 0.176 72 S C -0.810 173.819 174.600 0.047 0.000 1.445 72 S CA -0.594 57.646 58.200 0.066 0.000 1.092 72 S CB -0.430 62.792 63.200 0.037 0.000 1.216 72 S HN 0.421 nan 8.310 nan 0.000 0.486 73 K N 1.411 121.859 120.400 0.080 0.000 2.498 73 K HA 0.525 4.785 4.320 -0.100 0.000 0.254 73 K C -1.005 175.617 176.600 0.037 0.000 0.933 73 K CA -0.783 55.556 56.287 0.086 0.000 0.806 73 K CB 2.167 34.832 32.500 0.274 0.000 1.301 73 K HN 0.451 nan 8.250 nan 0.000 0.432 74 T N -1.913 112.583 114.554 -0.095 0.000 2.906 74 T HA 0.705 4.995 4.350 -0.100 0.000 0.295 74 T C -0.827 173.829 174.700 -0.074 0.000 1.061 74 T CA -0.786 61.287 62.100 -0.045 0.000 1.000 74 T CB 1.551 70.447 68.868 0.046 0.000 1.103 74 T HN 0.180 nan 8.240 nan 0.000 0.486 75 V N 2.295 122.150 119.914 -0.098 0.000 2.686 75 V HA 0.537 4.597 4.120 -0.100 0.000 0.306 75 V C -0.802 175.327 176.094 0.058 0.000 1.065 75 V CA -0.852 61.388 62.300 -0.100 0.000 0.894 75 V CB 1.812 33.185 31.823 -0.749 0.000 1.004 75 V HN 0.934 nan 8.190 nan 0.000 0.424 76 I N 5.649 126.327 120.570 0.180 0.000 2.382 76 I HA 0.519 4.629 4.170 -0.100 0.000 0.286 76 I C -0.771 175.441 176.117 0.157 0.000 1.002 76 I CA -0.304 61.104 61.300 0.180 0.000 1.135 76 I CB 1.537 39.633 38.000 0.158 0.000 1.288 76 I HN 0.329 nan 8.210 nan 0.000 0.448 77 L N 5.839 127.127 121.223 0.109 0.000 2.342 77 L HA 0.741 5.021 4.340 -0.100 0.000 0.271 77 L C -0.217 176.767 176.870 0.190 0.000 1.008 77 L CA -0.434 54.492 54.840 0.143 0.000 0.818 77 L CB 2.170 44.277 42.059 0.080 0.000 1.296 77 L HN 0.681 nan 8.230 nan 0.000 0.427 78 S N -1.190 114.628 115.700 0.196 0.000 2.588 78 S HA 0.356 4.766 4.470 -0.100 0.000 0.269 78 S C -1.081 173.642 174.600 0.205 0.000 1.157 78 S CA -0.961 57.356 58.200 0.196 0.000 0.824 78 S CB 1.454 64.741 63.200 0.146 0.000 1.126 78 S HN 0.666 nan 8.310 nan 0.000 0.464 79 H N 1.202 120.343 119.070 0.119 0.000 2.886 79 H HA 0.521 5.017 4.556 -0.100 0.000 0.329 79 H C 0.265 175.648 175.328 0.093 0.000 1.044 79 H CA 1.028 57.137 56.048 0.102 0.000 1.456 79 H CB 0.712 30.520 29.762 0.077 0.000 1.464 79 H HN 0.689 nan 8.280 nan 0.000 0.573 80 S N 2.234 117.633 115.700 -0.501 0.000 2.545 80 S HA 0.136 4.546 4.470 -0.100 0.000 0.275 80 S C 0.962 175.329 174.600 -0.388 0.000 1.299 80 S CA -0.091 57.925 58.200 -0.305 0.000 1.048 80 S CB 0.268 63.385 63.200 -0.138 0.000 0.938 80 S HN 0.813 nan 8.310 nan 0.000 0.496 81 S N 3.536 119.127 115.700 -0.182 0.000 2.556 81 S HA 0.270 4.680 4.470 -0.100 0.000 0.216 81 S C 0.321 174.845 174.600 -0.127 0.000 0.970 81 S CA -0.277 57.854 58.200 -0.115 0.000 0.912 81 S CB -0.122 63.045 63.200 -0.055 0.000 0.790 81 S HN 0.640 nan 8.310 nan 0.000 0.504 82 K N 2.175 122.464 120.400 -0.185 0.000 2.298 82 K HA 0.497 4.757 4.320 -0.100 0.000 0.280 82 K C 0.261 176.809 176.600 -0.087 0.000 1.032 82 K CA -0.087 56.063 56.287 -0.229 0.000 0.958 82 K CB 0.832 33.030 32.500 -0.503 0.000 0.978 82 K HN 0.397 nan 8.250 nan 0.000 0.472 83 A N 3.670 126.447 122.820 -0.071 0.000 2.565 83 A HA -0.050 4.210 4.320 -0.100 0.000 0.237 83 A C 0.384 177.999 177.584 0.052 0.000 1.053 83 A CA 0.130 52.156 52.037 -0.017 0.000 0.755 83 A CB -0.091 18.890 19.000 -0.032 0.000 0.980 83 A HN 1.025 nan 8.150 nan 0.000 0.506 84 N N 0.119 118.812 118.700 -0.012 0.000 2.782 84 N HA -0.168 4.513 4.740 -0.100 0.000 0.251 84 N C -0.708 174.596 175.510 -0.342 0.000 1.101 84 N CA 1.784 54.758 53.050 -0.128 0.000 0.764 84 N CB -1.635 36.762 38.487 -0.151 0.000 1.122 84 N HN 0.911 nan 8.380 nan 0.000 0.561 85 H N -0.950 118.095 119.070 -0.042 0.000 2.851 85 H HA 0.342 4.838 4.556 -0.100 0.000 0.372 85 H C 0.617 175.924 175.328 -0.036 0.000 1.158 85 H CA -0.689 55.352 56.048 -0.010 0.000 1.159 85 H CB 1.420 31.187 29.762 0.009 0.000 1.757 85 H HN -0.180 nan 8.280 nan 0.000 0.546 86 D N 0.826 121.292 120.400 0.111 0.000 2.338 86 D HA 0.034 4.614 4.640 -0.100 0.000 0.224 86 D C -0.079 176.259 176.300 0.065 0.000 0.967 86 D CA 0.831 54.885 54.000 0.089 0.000 0.896 86 D CB 1.117 41.986 40.800 0.115 0.000 1.028 86 D HN 0.118 nan 8.370 nan 0.000 0.493 87 V N 1.068 121.062 119.914 0.133 0.000 2.760 87 V HA 0.223 4.283 4.120 -0.100 0.000 0.309 87 V C -1.667 174.553 176.094 0.211 0.000 1.077 87 V CA -0.876 61.519 62.300 0.158 0.000 0.910 87 V CB 2.630 34.559 31.823 0.177 0.000 1.008 87 V HN -0.083 nan 8.190 nan 0.000 0.424 88 D N 4.789 125.308 120.400 0.198 0.000 2.249 88 D HA 0.216 4.796 4.640 -0.100 0.000 0.246 88 D C -1.813 174.654 176.300 0.279 0.000 1.114 88 D CA -0.180 53.972 54.000 0.254 0.000 0.854 88 D CB 1.423 42.341 40.800 0.197 0.000 1.132 88 D HN 0.572 nan 8.370 nan 0.000 0.461 89 Y N 5.485 125.842 120.300 0.096 0.000 2.326 89 Y HA 0.443 4.932 4.550 -0.101 0.000 0.331 89 Y C -1.898 174.039 175.900 0.061 0.000 0.962 89 Y CA -1.378 56.762 58.100 0.067 0.000 1.167 89 Y CB 0.748 39.236 38.460 0.046 0.000 1.148 89 Y HN 0.273 nan 8.280 nan 0.000 0.463 90 L N 8.372 129.743 121.223 0.247 0.000 2.325 90 L HA 0.533 4.813 4.340 -0.100 0.000 0.281 90 L C -1.806 175.230 176.870 0.276 0.000 1.004 90 L CA -0.667 54.251 54.840 0.130 0.000 0.823 90 L CB 0.988 43.119 42.059 0.119 0.000 1.236 90 L HN 0.558 nan 8.230 nan 0.000 0.415 91 F N 3.907 123.850 119.950 -0.011 0.000 2.458 91 F HA 0.801 5.268 4.527 -0.099 0.000 0.336 91 F C 0.239 175.969 175.800 -0.117 0.000 1.114 91 F CA -0.889 57.095 58.000 -0.027 0.000 0.987 91 F CB 1.786 40.680 39.000 -0.176 0.000 1.130 91 F HN 0.495 nan 8.300 nan 0.000 0.458 92 G N 4.898 112.870 108.800 -1.380 0.000 2.605 92 G HA2 0.395 4.295 3.960 -0.100 0.000 0.304 92 G HA3 0.395 4.295 3.960 -0.100 0.000 0.304 92 G C -1.637 172.271 174.900 -1.654 0.000 1.333 92 G CA -0.614 43.385 45.100 -1.835 0.000 0.973 92 G HN 0.622 nan 8.290 nan 0.000 0.507 93 Q N 2.187 121.167 119.800 -1.367 0.000 2.337 93 Q HA 0.409 4.689 4.340 -0.100 0.000 0.255 93 Q C -0.326 175.389 176.000 -0.475 0.000 0.997 93 Q CA -0.257 55.138 55.803 -0.681 0.000 0.925 93 Q CB 1.237 29.821 28.738 -0.257 0.000 1.212 93 Q HN 0.284 nan 8.270 nan 0.000 0.436 94 V N 4.018 123.739 119.914 -0.321 0.000 2.432 94 V HA 0.233 4.293 4.120 -0.100 0.000 0.271 94 V C 0.335 176.375 176.094 -0.090 0.000 1.046 94 V CA -0.513 61.652 62.300 -0.226 0.000 0.945 94 V CB 1.176 32.902 31.823 -0.162 0.000 0.992 94 V HN 0.864 nan 8.190 nan 0.000 0.471 95 S N 4.068 119.745 115.700 -0.038 0.000 2.560 95 S HA 0.220 4.630 4.470 -0.100 0.000 0.284 95 S C 1.140 175.750 174.600 0.017 0.000 1.327 95 S CA -0.291 57.926 58.200 0.029 0.000 1.055 95 S CB 0.298 63.557 63.200 0.099 0.000 0.868 95 S HN 0.513 nan 8.310 nan 0.000 0.506 96 I N 2.415 122.997 120.570 0.021 0.000 2.333 96 I HA -0.052 4.058 4.170 -0.100 0.000 0.246 96 I C 1.931 178.059 176.117 0.019 0.000 1.106 96 I CA 1.105 62.418 61.300 0.021 0.000 1.411 96 I CB -0.162 37.852 38.000 0.023 0.000 1.082 96 I HN 0.767 nan 8.210 nan 0.000 0.420 97 D N 0.076 120.485 120.400 0.015 0.000 2.392 97 D HA 0.049 4.629 4.640 -0.100 0.000 0.206 97 D C 0.609 176.910 176.300 0.003 0.000 1.046 97 D CA 0.195 54.197 54.000 0.002 0.000 0.865 97 D CB 0.390 41.186 40.800 -0.006 0.000 0.969 97 D HN 0.195 nan 8.370 nan 0.000 0.509 98 K N 0.864 121.278 120.400 0.022 0.000 2.328 98 K HA 0.387 4.647 4.320 -0.100 0.000 0.246 98 K C -2.618 174.028 176.600 0.077 0.000 0.955 98 K CA -2.043 54.265 56.287 0.035 0.000 0.817 98 K CB 2.630 35.140 32.500 0.017 0.000 1.208 98 K HN -0.197 nan 8.250 nan 0.000 0.432 99 P HA 0.088 nan 4.420 nan 0.000 0.225 99 P C -1.278 176.129 177.300 0.179 0.000 1.813 99 P CA 0.126 63.282 63.100 0.094 0.000 1.013 99 P CB -0.403 31.338 31.700 0.068 0.000 1.961 100 F N 1.583 121.510 119.950 -0.038 0.000 2.574 100 F HA 0.390 4.855 4.527 -0.103 0.000 0.313 100 F C -1.233 174.499 175.800 -0.115 0.000 1.130 100 F CA -1.081 56.889 58.000 -0.051 0.000 0.936 100 F CB 1.974 40.945 39.000 -0.049 0.000 1.219 100 F HN -0.261 nan 8.300 nan 0.000 0.445 101 V N 4.677 124.159 119.914 -0.721 0.000 2.417 101 V HA 0.309 4.369 4.120 -0.100 0.000 0.291 101 V C -0.821 174.470 176.094 -1.339 0.000 1.024 101 V CA -0.754 61.027 62.300 -0.865 0.000 0.861 101 V CB 1.519 32.901 31.823 -0.735 0.000 0.985 101 V HN 0.629 nan 8.190 nan 0.000 0.436 102 D N 3.429 123.225 120.400 -1.006 0.000 2.317 102 D HA 0.265 4.845 4.640 -0.100 0.000 0.234 102 D C -0.357 175.531 176.300 -0.686 0.000 1.112 102 D CA -0.334 53.295 54.000 -0.619 0.000 0.840 102 D CB 1.292 42.024 40.800 -0.113 0.000 1.078 102 D HN 0.587 nan 8.370 nan 0.000 0.486 103 W N 1.938 123.099 121.300 -0.232 0.000 3.123 103 W HA 0.075 4.677 4.660 -0.096 0.000 0.383 103 W C 2.012 178.472 176.519 -0.099 0.000 1.102 103 W CA -0.312 56.918 57.345 -0.192 0.000 1.865 103 W CB 0.254 29.599 29.460 -0.191 0.000 1.111 103 W HN 0.407 nan 8.180 nan 0.000 0.621 104 S N -0.720 115.036 115.700 0.093 0.000 2.561 104 S HA 0.338 4.748 4.470 -0.100 0.000 0.225 104 S C 0.877 175.507 174.600 0.050 0.000 0.977 104 S CA 0.469 58.717 58.200 0.079 0.000 0.926 104 S CB 0.073 63.319 63.200 0.078 0.000 0.769 104 S HN 0.041 nan 8.310 nan 0.000 0.533 105 G N 0.507 109.348 108.800 0.069 0.000 2.725 105 G HA2 0.530 4.430 3.960 -0.100 0.000 0.288 105 G HA3 0.530 4.430 3.960 -0.100 0.000 0.288 105 G C -1.597 173.365 174.900 0.104 0.000 1.399 105 G CA -0.917 44.220 45.100 0.061 0.000 0.859 105 G HN 0.185 nan 8.290 nan 0.000 0.479 106 N N -1.500 117.200 118.700 -0.001 0.000 2.495 106 N HA 0.398 5.078 4.740 -0.100 0.000 0.280 106 N C -0.808 174.563 175.510 -0.231 0.000 1.168 106 N CA -0.445 52.540 53.050 -0.108 0.000 0.978 106 N CB 1.618 40.052 38.487 -0.089 0.000 1.191 106 N HN 0.512 nan 8.380 nan 0.000 0.497 107 C N 2.431 121.400 119.300 -0.552 0.000 2.251 107 C HA 0.645 5.045 4.460 -0.100 0.000 0.323 107 C C 1.728 176.644 174.990 -0.125 0.000 1.241 107 C CA -0.356 58.296 59.018 -0.610 0.000 1.601 107 C CB -0.808 26.153 27.740 -1.299 0.000 2.251 107 C HN 0.834 nan 8.230 nan 0.000 0.488 108 G N 4.139 112.925 108.800 -0.023 0.000 2.448 108 G HA2 -0.132 3.769 3.960 -0.100 0.000 0.218 108 G HA3 -0.132 3.769 3.960 -0.100 0.000 0.218 108 G C 1.442 176.434 174.900 0.153 0.000 1.135 108 G CA 0.428 45.637 45.100 0.181 0.000 0.784 108 G HN 0.769 nan 8.290 nan 0.000 0.543 109 N N 0.333 119.056 118.700 0.038 0.000 2.173 109 N HA 0.065 4.745 4.740 -0.100 0.000 0.184 109 N C 2.231 177.774 175.510 0.056 0.000 1.025 109 N CA 0.435 53.518 53.050 0.054 0.000 0.852 109 N CB -0.135 38.380 38.487 0.047 0.000 0.998 109 N HN 0.223 nan 8.380 nan 0.000 0.427 110 L N 1.036 122.272 121.223 0.022 0.000 2.362 110 L HA -0.070 4.210 4.340 -0.100 0.000 0.219 110 L C 2.001 178.889 176.870 0.031 0.000 1.134 110 L CA 0.672 55.563 54.840 0.085 0.000 0.807 110 L CB -0.720 41.372 42.059 0.055 0.000 0.927 110 L HN 0.128 nan 8.230 nan 0.000 0.447 111 T N 0.498 115.061 114.554 0.015 0.000 2.680 111 T HA -0.303 3.987 4.350 -0.100 0.000 0.268 111 T C 2.036 176.686 174.700 -0.084 0.000 1.033 111 T CA 1.655 63.723 62.100 -0.054 0.000 1.152 111 T CB -0.200 68.706 68.868 0.064 0.000 0.859 111 T HN 0.532 nan 8.240 nan 0.000 0.452 112 A N 1.107 123.917 122.820 -0.017 0.000 1.940 112 A HA 0.107 4.367 4.320 -0.100 0.000 0.219 112 A C 2.560 180.114 177.584 -0.049 0.000 1.176 112 A CA 1.913 53.935 52.037 -0.025 0.000 0.631 112 A CB -0.897 18.113 19.000 0.016 0.000 0.814 112 A HN 0.554 nan 8.150 nan 0.000 0.446 113 A N -0.962 121.833 122.820 -0.043 0.000 2.072 113 A HA 0.235 4.495 4.320 -0.100 0.000 0.216 113 A C 2.092 179.613 177.584 -0.105 0.000 1.156 113 A CA 1.101 53.061 52.037 -0.129 0.000 0.701 113 A CB -0.535 18.313 19.000 -0.252 0.000 0.816 113 A HN 0.300 nan 8.150 nan 0.000 0.458 114 V N 0.106 119.989 119.914 -0.051 0.000 2.287 114 V HA -0.224 3.837 4.120 -0.100 0.000 0.248 114 V C 2.833 178.921 176.094 -0.009 0.000 1.053 114 V CA 2.119 64.374 62.300 -0.074 0.000 1.027 114 V CB -1.351 30.215 31.823 -0.429 0.000 0.646 114 V HN 0.578 nan 8.190 nan 0.000 0.447 115 G N -0.560 108.209 108.800 -0.051 0.000 2.446 115 G HA2 -0.230 3.670 3.960 -0.100 0.000 0.217 115 G HA3 -0.230 3.670 3.960 -0.100 0.000 0.217 115 G C 1.777 176.674 174.900 -0.005 0.000 1.168 115 G CA 1.138 46.222 45.100 -0.028 0.000 0.771 115 G HN 0.621 nan 8.290 nan 0.000 0.551 116 A N 0.354 123.157 122.820 -0.027 0.000 1.877 116 A HA 0.055 4.315 4.320 -0.100 0.000 0.216 116 A C 2.210 179.779 177.584 -0.026 0.000 1.186 116 A CA 1.588 53.599 52.037 -0.043 0.000 0.620 116 A CB -0.620 18.333 19.000 -0.078 0.000 0.822 116 A HN 0.416 nan 8.150 nan 0.000 0.443 117 F N 0.900 120.756 119.950 -0.157 0.000 2.126 117 F HA -0.125 4.343 4.527 -0.099 0.000 0.299 117 F C 2.525 178.299 175.800 -0.043 0.000 1.096 117 F CA 1.405 59.326 58.000 -0.130 0.000 1.255 117 F CB -0.215 38.702 39.000 -0.138 0.000 0.997 117 F HN 0.264 nan 8.300 nan 0.000 0.479 118 A N 0.658 123.635 122.820 0.262 0.000 1.877 118 A HA -0.166 4.094 4.320 -0.100 0.000 0.216 118 A C 2.197 179.810 177.584 0.049 0.000 1.186 118 A CA 2.012 54.169 52.037 0.200 0.000 0.620 118 A CB -1.198 17.904 19.000 0.171 0.000 0.822 118 A HN 0.497 nan 8.150 nan 0.000 0.443 119 I N -0.264 120.309 120.570 0.005 0.000 2.179 119 I HA -0.222 3.888 4.170 -0.100 0.000 0.242 119 I C 2.538 178.605 176.117 -0.083 0.000 1.088 119 I CA 1.592 62.873 61.300 -0.031 0.000 1.357 119 I CB -0.215 37.766 38.000 -0.032 0.000 1.051 119 I HN 0.196 nan 8.210 nan 0.000 0.409 120 S N 0.317 115.930 115.700 -0.146 0.000 2.474 120 S HA -0.023 4.387 4.470 -0.100 0.000 0.235 120 S C 1.221 175.665 174.600 -0.261 0.000 0.997 120 S CA 0.845 58.921 58.200 -0.206 0.000 0.949 120 S CB -0.195 62.848 63.200 -0.261 0.000 0.766 120 S HN 0.437 nan 8.310 nan 0.000 0.517 121 N N 0.086 118.609 118.700 -0.295 0.000 2.291 121 N HA 0.203 4.883 4.740 -0.100 0.000 0.244 121 N C 0.709 176.161 175.510 -0.096 0.000 1.216 121 N CA 0.477 53.360 53.050 -0.278 0.000 0.879 121 N CB 1.208 39.350 38.487 -0.576 0.000 1.167 121 N HN 0.402 nan 8.380 nan 0.000 0.515 122 G N 1.213 109.975 108.800 -0.064 0.000 2.160 122 G HA2 -0.255 3.645 3.960 -0.100 0.000 0.251 122 G HA3 -0.255 3.645 3.960 -0.100 0.000 0.251 122 G C 0.710 175.612 174.900 0.003 0.000 1.008 122 G CA 0.065 45.146 45.100 -0.031 0.000 0.724 122 G HN 0.376 nan 8.290 nan 0.000 0.514 123 L N -0.417 120.845 121.223 0.064 0.000 2.567 123 L HA 0.384 4.664 4.340 -0.100 0.000 0.225 123 L C 1.311 178.311 176.870 0.217 0.000 1.119 123 L CA 0.186 55.124 54.840 0.163 0.000 0.871 123 L CB 0.240 42.444 42.059 0.241 0.000 1.036 123 L HN 0.371 nan 8.230 nan 0.000 0.459 124 I N -0.571 120.062 120.570 0.105 0.000 2.474 124 I HA 0.314 4.424 4.170 -0.100 0.000 0.294 124 I C -0.378 175.747 176.117 0.012 0.000 1.005 124 I CA -1.064 60.298 61.300 0.103 0.000 1.113 124 I CB 1.724 39.774 38.000 0.083 0.000 1.289 124 I HN 0.051 nan 8.210 nan 0.000 0.436 125 D N 5.419 125.825 120.400 0.009 0.000 2.586 125 D HA 0.095 4.675 4.640 -0.100 0.000 0.234 125 D C 1.283 177.576 176.300 -0.012 0.000 1.132 125 D CA 0.954 54.939 54.000 -0.025 0.000 0.860 125 D CB 1.539 42.343 40.800 0.008 0.000 1.159 125 D HN 0.819 nan 8.370 nan 0.000 0.490 126 A N 4.513 127.318 122.820 -0.025 0.000 1.978 126 A HA -0.098 4.162 4.320 -0.100 0.000 0.220 126 A C 2.191 179.768 177.584 -0.010 0.000 1.170 126 A CA 1.956 53.982 52.037 -0.019 0.000 0.636 126 A CB -0.660 18.326 19.000 -0.023 0.000 0.810 126 A HN 0.723 nan 8.150 nan 0.000 0.448 127 A N -0.133 122.682 122.820 -0.008 0.000 2.024 127 A HA -0.179 4.081 4.320 -0.100 0.000 0.220 127 A C 2.121 179.706 177.584 0.002 0.000 1.164 127 A CA 1.499 53.534 52.037 -0.003 0.000 0.643 127 A CB -0.401 18.598 19.000 -0.001 0.000 0.806 127 A HN 0.595 nan 8.150 nan 0.000 0.451 128 R N -0.904 119.599 120.500 0.006 0.000 2.317 128 R HA 0.284 4.564 4.340 -0.100 0.000 0.208 128 R C -0.461 175.843 176.300 0.008 0.000 0.914 128 R CA 0.068 56.174 56.100 0.010 0.000 1.060 128 R CB 0.047 30.358 30.300 0.019 0.000 1.015 128 R HN 0.454 nan 8.270 nan 0.000 0.498 129 I N 3.654 124.225 120.570 0.002 0.000 2.312 129 I HA 0.231 4.341 4.170 -0.100 0.000 0.290 129 I C -1.915 174.200 176.117 -0.003 0.000 1.008 129 I CA -2.408 58.891 61.300 -0.002 0.000 1.226 129 I CB 1.238 39.233 38.000 -0.008 0.000 1.371 129 I HN -0.189 nan 8.210 nan 0.000 0.468 130 P HA 0.139 nan 4.420 nan 0.000 0.272 130 P C 0.227 177.523 177.300 -0.007 0.000 1.230 130 P CA -0.485 62.613 63.100 -0.003 0.000 0.788 130 P CB 1.272 32.971 31.700 -0.001 0.000 0.949 131 R N 1.719 122.214 120.500 -0.008 0.000 2.090 131 R HA 0.001 4.281 4.340 -0.100 0.000 0.228 131 R C -0.111 176.183 176.300 -0.011 0.000 1.110 131 R CA 1.412 57.506 56.100 -0.010 0.000 0.973 131 R CB -0.410 29.885 30.300 -0.009 0.000 0.869 131 R HN 0.575 nan 8.270 nan 0.000 0.440 132 N N -1.300 117.394 118.700 -0.009 0.000 2.454 132 N HA 0.553 5.233 4.740 -0.100 0.000 0.291 132 N C -0.891 174.614 175.510 -0.008 0.000 1.079 132 N CA 0.040 53.085 53.050 -0.009 0.000 0.893 132 N CB 2.352 40.834 38.487 -0.009 0.000 1.512 132 N HN 0.293 nan 8.380 nan 0.000 0.497 133 G N -0.093 108.702 108.800 -0.009 0.000 2.480 133 G HA2 0.125 4.025 3.960 -0.100 0.000 0.109 133 G HA3 0.125 4.025 3.960 -0.100 0.000 0.109 133 G C -1.942 172.955 174.900 -0.005 0.000 1.172 133 G CA -0.477 44.618 45.100 -0.008 0.000 1.091 133 G HN 0.431 nan 8.290 nan 0.000 0.464 134 V N 0.182 120.098 119.914 0.002 0.000 2.525 134 V HA 0.526 4.586 4.120 -0.100 0.000 0.299 134 V C -0.281 175.834 176.094 0.035 0.000 1.034 134 V CA -0.507 61.803 62.300 0.017 0.000 0.863 134 V CB 1.240 33.073 31.823 0.016 0.000 0.999 134 V HN 1.189 nan 8.190 nan 0.000 0.423 135 C N 4.649 123.967 119.300 0.030 0.000 2.285 135 C HA 0.575 4.975 4.460 -0.100 0.000 0.335 135 C C 0.907 175.915 174.990 0.030 0.000 1.267 135 C CA -0.008 59.025 59.018 0.025 0.000 1.762 135 C CB -0.155 27.588 27.740 0.005 0.000 2.365 135 C HN 0.940 nan 8.230 nan 0.000 0.527 136 T N 6.299 120.876 114.554 0.039 0.000 2.723 136 T HA 0.314 4.604 4.350 -0.100 0.000 0.297 136 T C -0.036 174.623 174.700 -0.068 0.000 0.925 136 T CA -0.043 62.045 62.100 -0.020 0.000 1.030 136 T CB 0.350 69.252 68.868 0.057 0.000 0.905 136 T HN 0.592 nan 8.240 nan 0.000 0.502 137 V N 5.918 125.762 119.914 -0.116 0.000 2.370 137 V HA 0.370 4.430 4.120 -0.100 0.000 0.279 137 V C 0.484 176.532 176.094 -0.078 0.000 1.029 137 V CA -0.906 61.355 62.300 -0.064 0.000 0.870 137 V CB 1.017 32.816 31.823 -0.041 0.000 0.984 137 V HN 0.727 nan 8.190 nan 0.000 0.451 138 R N 5.288 125.771 120.500 -0.028 0.000 2.196 138 R HA 0.577 4.857 4.340 -0.100 0.000 0.340 138 R C -0.849 175.528 176.300 0.128 0.000 1.043 138 R CA -0.191 55.900 56.100 -0.014 0.000 0.883 138 R CB 0.781 31.019 30.300 -0.105 0.000 1.078 138 R HN 0.609 nan 8.270 nan 0.000 0.462 139 I N 2.529 123.203 120.570 0.173 0.000 2.354 139 I HA 0.191 4.301 4.170 -0.100 0.000 0.292 139 I C -0.170 176.202 176.117 0.426 0.000 0.989 139 I CA -0.503 60.946 61.300 0.248 0.000 1.188 139 I CB 1.291 39.371 38.000 0.134 0.000 1.342 139 I HN 0.526 nan 8.210 nan 0.000 0.457 140 W N 7.376 128.778 121.300 0.170 0.000 2.342 140 W HA 0.211 4.811 4.660 -0.099 0.000 0.310 140 W C -0.330 176.212 176.519 0.038 0.000 1.128 140 W CA -0.645 56.681 57.345 -0.031 0.000 1.322 140 W CB 1.223 30.513 29.460 -0.283 0.000 1.251 140 W HN 0.477 nan 8.180 nan 0.000 0.439 141 Q N 4.717 124.227 119.800 -0.485 0.000 2.344 141 Q HA 0.165 4.445 4.340 -0.100 0.000 0.253 141 Q C 0.670 176.157 176.000 -0.855 0.000 1.050 141 Q CA 0.215 55.711 55.803 -0.510 0.000 0.912 141 Q CB 1.536 30.054 28.738 -0.366 0.000 1.258 141 Q HN 0.679 nan 8.270 nan 0.000 0.443 142 A N 4.593 127.083 122.820 -0.550 0.000 2.072 142 A HA -0.057 4.203 4.320 -0.100 0.000 0.216 142 A C 1.435 178.871 177.584 -0.247 0.000 1.156 142 A CA 0.567 52.374 52.037 -0.383 0.000 0.701 142 A CB 0.059 19.026 19.000 -0.056 0.000 0.816 142 A HN 0.745 nan 8.150 nan 0.000 0.458 143 N N 0.392 118.951 118.700 -0.236 0.000 2.188 143 N HA -0.096 4.584 4.740 -0.100 0.000 0.184 143 N C 1.544 176.973 175.510 -0.135 0.000 1.018 143 N CA 1.952 54.932 53.050 -0.117 0.000 0.858 143 N CB -0.147 38.303 38.487 -0.061 0.000 0.989 143 N HN 0.793 nan 8.380 nan 0.000 0.426 144 I N -4.218 116.214 120.570 -0.231 0.000 4.154 144 I HA 0.405 4.516 4.170 -0.100 0.000 0.334 144 I C 0.585 176.544 176.117 -0.264 0.000 1.371 144 I CA -0.168 61.017 61.300 -0.191 0.000 1.110 144 I CB 0.461 38.373 38.000 -0.146 0.000 1.085 144 I HN -0.103 nan 8.210 nan 0.000 0.398 145 G N 2.783 111.282 108.800 -0.501 0.000 2.351 145 G HA2 -0.206 3.694 3.960 -0.100 0.000 0.297 145 G HA3 -0.206 3.694 3.960 -0.100 0.000 0.297 145 G C -0.346 174.117 174.900 -0.727 0.000 1.054 145 G CA 0.101 44.774 45.100 -0.711 0.000 1.123 145 G HN 0.405 nan 8.290 nan 0.000 0.512 146 K N -0.229 119.623 120.400 -0.913 0.000 2.426 146 K HA 0.593 4.853 4.320 -0.100 0.000 0.251 146 K C 0.034 176.488 176.600 -0.243 0.000 0.941 146 K CA -0.648 55.424 56.287 -0.357 0.000 0.808 146 K CB 1.779 34.192 32.500 -0.145 0.000 1.265 146 K HN 0.111 nan 8.250 nan 0.000 0.432 147 T N 2.460 117.104 114.554 0.150 0.000 2.817 147 T HA 0.528 4.818 4.350 -0.100 0.000 0.293 147 T C 0.369 175.134 174.700 0.108 0.000 0.964 147 T CA -0.267 62.019 62.100 0.310 0.000 1.085 147 T CB 0.301 69.430 68.868 0.435 0.000 0.921 147 T HN 0.299 nan 8.240 nan 0.000 0.502 148 I N 3.843 124.443 120.570 0.050 0.000 2.498 148 I HA 0.426 4.536 4.170 -0.100 0.000 0.290 148 I C -0.687 175.353 176.117 -0.128 0.000 1.032 148 I CA -1.037 60.180 61.300 -0.138 0.000 1.073 148 I CB 1.935 39.760 38.000 -0.290 0.000 1.251 148 I HN 0.332 nan 8.210 nan 0.000 0.426 149 I N 4.697 125.150 120.570 -0.195 0.000 2.377 149 I HA 0.593 4.703 4.170 -0.100 0.000 0.293 149 I C 0.207 176.113 176.117 -0.350 0.000 0.987 149 I CA -0.492 60.664 61.300 -0.240 0.000 1.185 149 I CB 1.541 39.409 38.000 -0.220 0.000 1.341 149 I HN 0.586 nan 8.210 nan 0.000 0.455 150 A N 6.537 129.141 122.820 -0.360 0.000 2.331 150 A HA 0.614 4.874 4.320 -0.100 0.000 0.320 150 A C -0.750 176.602 177.584 -0.387 0.000 1.138 150 A CA -0.569 51.281 52.037 -0.312 0.000 0.790 150 A CB 0.691 19.585 19.000 -0.177 0.000 1.206 150 A HN 0.711 nan 8.150 nan 0.000 0.470 151 H N 2.373 121.406 119.070 -0.061 0.000 2.661 151 H HA 0.382 4.878 4.556 -0.100 0.000 0.290 151 H C -0.932 174.359 175.328 -0.061 0.000 1.082 151 H CA -0.205 55.810 56.048 -0.055 0.000 1.234 151 H CB 1.101 30.829 29.762 -0.057 0.000 1.387 151 H HN 0.320 nan 8.280 nan 0.000 0.476 152 V N 6.727 126.656 119.914 0.026 0.000 2.398 152 V HA 0.211 4.271 4.120 -0.100 0.000 0.286 152 V C -1.944 174.149 176.094 -0.003 0.000 1.026 152 V CA -1.805 60.490 62.300 -0.007 0.000 0.868 152 V CB 1.898 33.705 31.823 -0.026 0.000 0.982 152 V HN 0.581 nan 8.190 nan 0.000 0.443 153 P HA 0.321 nan 4.420 nan 0.000 0.275 153 P C -1.111 176.179 177.300 -0.017 0.000 1.227 153 P CA -0.104 62.987 63.100 -0.015 0.000 0.781 153 P CB 1.234 32.920 31.700 -0.023 0.000 0.906 154 I N 2.277 122.838 120.570 -0.014 0.000 2.509 154 I HA 0.369 4.479 4.170 -0.100 0.000 0.293 154 I C 0.218 176.325 176.117 -0.016 0.000 1.020 154 I CA -0.363 60.926 61.300 -0.017 0.000 1.088 154 I CB 1.740 39.731 38.000 -0.014 0.000 1.267 154 I HN 0.244 nan 8.210 nan 0.000 0.430 155 T N 4.052 118.596 114.554 -0.018 0.000 2.879 155 T HA 0.268 4.558 4.350 -0.100 0.000 0.290 155 T C -0.403 174.286 174.700 -0.018 0.000 0.993 155 T CA -0.382 61.709 62.100 -0.016 0.000 0.975 155 T CB 1.379 70.237 68.868 -0.015 0.000 0.981 155 T HN 0.601 nan 8.240 nan 0.000 0.439 156 D N 2.298 122.689 120.400 -0.016 0.000 2.751 156 D HA -0.212 4.368 4.640 -0.100 0.000 0.233 156 D C 1.294 177.582 176.300 -0.019 0.000 1.149 156 D CA 1.886 55.876 54.000 -0.016 0.000 0.682 156 D CB -1.231 39.559 40.800 -0.016 0.000 1.068 156 D HN 1.286 nan 8.370 nan 0.000 0.429 157 G N -1.582 107.207 108.800 -0.019 0.000 2.184 157 G HA2 -0.109 3.791 3.960 -0.100 0.000 0.264 157 G HA3 -0.109 3.791 3.960 -0.100 0.000 0.264 157 G C 0.374 175.257 174.900 -0.029 0.000 0.975 157 G CA 0.802 45.889 45.100 -0.022 0.000 0.642 157 G HN 1.211 nan 8.290 nan 0.000 0.536 158 A N -0.690 122.112 122.820 -0.030 0.000 2.350 158 A HA 0.855 5.115 4.320 -0.100 0.000 0.318 158 A C 0.316 177.876 177.584 -0.038 0.000 1.132 158 A CA -0.065 51.948 52.037 -0.039 0.000 0.811 158 A CB 1.726 20.701 19.000 -0.041 0.000 1.313 158 A HN 1.163 nan 8.150 nan 0.000 0.454 159 V N 1.555 121.440 119.914 -0.048 0.000 2.599 159 V HA 0.067 4.127 4.120 -0.100 0.000 0.300 159 V C 0.597 176.668 176.094 -0.039 0.000 1.034 159 V CA 0.420 62.693 62.300 -0.045 0.000 1.115 159 V CB 0.802 32.589 31.823 -0.060 0.000 0.934 159 V HN 0.904 nan 8.190 nan 0.000 0.485 160 Q N 4.051 123.833 119.800 -0.030 0.000 2.369 160 Q HA 0.149 4.429 4.340 -0.100 0.000 0.247 160 Q C 0.722 176.709 176.000 -0.023 0.000 1.083 160 Q CA 0.437 56.225 55.803 -0.024 0.000 0.905 160 Q CB 0.760 29.487 28.738 -0.017 0.000 1.305 160 Q HN 0.761 nan 8.270 nan 0.000 0.465 161 E N 1.702 121.887 120.200 -0.024 0.000 2.075 161 E HA 0.007 4.297 4.350 -0.100 0.000 0.190 161 E C 0.218 176.817 176.600 -0.001 0.000 0.969 161 E CA 1.014 57.401 56.400 -0.021 0.000 0.815 161 E CB 0.198 29.879 29.700 -0.032 0.000 0.776 161 E HN 0.764 nan 8.360 nan 0.000 0.457 162 T N -0.843 113.711 114.554 -0.001 0.000 2.882 162 T HA 0.597 4.887 4.350 -0.100 0.000 0.287 162 T C 0.412 175.128 174.700 0.027 0.000 1.014 162 T CA -0.208 61.899 62.100 0.012 0.000 1.049 162 T CB 1.783 70.650 68.868 -0.001 0.000 1.001 162 T HN 0.227 nan 8.240 nan 0.000 0.525 163 G N 0.666 109.494 108.800 0.046 0.000 2.315 163 G HA2 0.396 4.296 3.960 -0.100 0.000 0.294 163 G HA3 0.396 4.296 3.960 -0.100 0.000 0.294 163 G C -1.181 173.771 174.900 0.086 0.000 1.300 163 G CA -0.106 45.032 45.100 0.064 0.000 0.843 163 G HN 0.765 nan 8.290 nan 0.000 0.527 164 D N -1.226 119.236 120.400 0.103 0.000 2.462 164 D HA 0.263 4.843 4.640 -0.100 0.000 0.221 164 D C 0.014 176.383 176.300 0.115 0.000 1.173 164 D CA -0.547 53.507 54.000 0.090 0.000 0.831 164 D CB 0.137 40.974 40.800 0.062 0.000 1.001 164 D HN 0.186 nan 8.370 nan 0.000 0.499 165 F N 2.120 122.080 119.950 0.017 0.000 2.438 165 F HA 0.297 4.764 4.527 -0.100 0.000 0.356 165 F C 0.240 176.050 175.800 0.018 0.000 1.099 165 F CA -0.388 57.620 58.000 0.014 0.000 1.185 165 F CB 0.749 39.757 39.000 0.012 0.000 1.115 165 F HN -0.227 nan 8.300 nan 0.000 0.526 166 E N 6.413 126.178 120.200 -0.725 0.000 2.179 166 E HA 0.385 4.675 4.350 -0.100 0.000 0.275 166 E C -1.326 174.919 176.600 -0.591 0.000 0.945 166 E CA -0.799 55.325 56.400 -0.461 0.000 0.792 166 E CB 2.419 31.928 29.700 -0.318 0.000 1.125 166 E HN 0.498 nan 8.360 nan 0.000 0.397 167 L N 2.714 123.800 121.223 -0.228 0.000 2.356 167 L HA 0.238 4.518 4.340 -0.100 0.000 0.277 167 L C -0.386 176.449 176.870 -0.058 0.000 0.996 167 L CA -0.626 54.154 54.840 -0.100 0.000 0.822 167 L CB 1.531 43.620 42.059 0.050 0.000 1.256 167 L HN 0.258 nan 8.230 nan 0.000 0.413 168 D N 2.712 123.090 120.400 -0.037 0.000 2.417 168 D HA 0.432 5.012 4.640 -0.100 0.000 0.250 168 D C 1.100 177.454 176.300 0.090 0.000 1.166 168 D CA 1.449 55.453 54.000 0.007 0.000 0.881 168 D CB 1.273 42.065 40.800 -0.013 0.000 1.164 168 D HN 0.794 nan 8.370 nan 0.000 0.467 169 G N 1.300 110.139 108.800 0.065 0.000 2.213 169 G HA2 -0.228 3.672 3.960 -0.100 0.000 0.226 169 G HA3 -0.228 3.672 3.960 -0.100 0.000 0.226 169 G C 0.154 175.094 174.900 0.068 0.000 0.992 169 G CA -0.052 45.104 45.100 0.092 0.000 0.632 169 G HN 0.503 nan 8.290 nan 0.000 0.511 170 V N 2.306 122.234 119.914 0.022 0.000 2.370 170 V HA 0.461 4.521 4.120 -0.100 0.000 0.279 170 V C 1.696 177.739 176.094 -0.085 0.000 1.029 170 V CA 0.456 62.758 62.300 0.004 0.000 0.870 170 V CB 1.164 33.010 31.823 0.038 0.000 0.984 170 V HN 0.308 nan 8.190 nan 0.000 0.451 171 T N 4.371 118.823 114.554 -0.170 0.000 2.652 171 T HA -0.055 4.235 4.350 -0.100 0.000 0.267 171 T C 0.358 174.667 174.700 -0.652 0.000 1.039 171 T CA 1.908 63.712 62.100 -0.492 0.000 1.153 171 T CB -0.172 68.263 68.868 -0.722 0.000 0.863 171 T HN 0.385 nan 8.240 nan 0.000 0.428 172 F N 1.512 121.465 119.950 0.006 0.000 2.522 172 F HA 0.477 4.944 4.527 -0.100 0.000 0.324 172 F C -2.180 173.622 175.800 0.004 0.000 1.077 172 F CA -3.059 54.942 58.000 0.001 0.000 0.944 172 F CB 0.830 39.832 39.000 0.004 0.000 1.175 172 F HN -0.161 nan 8.300 nan 0.000 0.468 173 P HA 0.502 nan 4.420 nan 0.000 0.272 173 P C -1.166 176.215 177.300 0.135 0.000 1.240 173 P CA -0.127 63.041 63.100 0.113 0.000 0.791 173 P CB 1.487 33.232 31.700 0.076 0.000 0.978 174 A N 0.270 123.176 122.820 0.143 0.000 2.557 174 A HA 0.690 4.950 4.320 -0.100 0.000 0.292 174 A C -0.980 176.692 177.584 0.147 0.000 1.139 174 A CA -0.473 51.638 52.037 0.122 0.000 0.665 174 A CB 0.581 19.644 19.000 0.105 0.000 1.285 174 A HN 0.552 nan 8.150 nan 0.000 0.433 175 A N 0.053 122.925 122.820 0.086 0.000 2.462 175 A HA 0.479 4.739 4.320 -0.100 0.000 0.243 175 A C 0.329 177.927 177.584 0.024 0.000 1.076 175 A CA 0.300 52.370 52.037 0.056 0.000 0.773 175 A CB -0.205 18.801 19.000 0.010 0.000 1.010 175 A HN 0.756 nan 8.150 nan 0.000 0.493 176 E N 1.391 121.537 120.200 -0.089 0.000 2.344 176 E HA 0.356 4.646 4.350 -0.100 0.000 0.270 176 E C -1.169 175.275 176.600 -0.258 0.000 1.021 176 E CA -0.118 56.020 56.400 -0.437 0.000 0.887 176 E CB 0.516 29.716 29.700 -0.833 0.000 0.997 176 E HN 0.354 nan 8.360 nan 0.000 0.429 177 V N 5.841 125.620 119.914 -0.224 0.000 2.376 177 V HA 0.138 4.198 4.120 -0.100 0.000 0.287 177 V C -0.336 175.697 176.094 -0.102 0.000 1.015 177 V CA -0.705 61.527 62.300 -0.113 0.000 0.834 177 V CB 1.385 33.174 31.823 -0.058 0.000 1.001 177 V HN 0.711 nan 8.190 nan 0.000 0.428 178 Q N 4.813 124.583 119.800 -0.049 0.000 2.286 178 Q HA 0.608 4.888 4.340 -0.100 0.000 0.257 178 Q C -0.883 175.170 176.000 0.087 0.000 0.941 178 Q CA -0.007 55.808 55.803 0.021 0.000 0.912 178 Q CB 1.814 30.573 28.738 0.035 0.000 1.192 178 Q HN 0.633 nan 8.270 nan 0.000 0.410 179 I N 1.626 122.233 120.570 0.061 0.000 2.569 179 I HA 0.311 4.422 4.170 -0.100 0.000 0.296 179 I C -0.412 175.720 176.117 0.024 0.000 1.028 179 I CA -0.659 60.624 61.300 -0.028 0.000 1.082 179 I CB 2.047 39.999 38.000 -0.080 0.000 1.264 179 I HN 0.490 nan 8.210 nan 0.000 0.429 180 E N 5.234 125.379 120.200 -0.091 0.000 2.216 180 E HA 0.382 4.672 4.350 -0.100 0.000 0.260 180 E C -1.552 174.991 176.600 -0.095 0.000 0.880 180 E CA -0.567 55.845 56.400 0.020 0.000 0.765 180 E CB 1.832 31.575 29.700 0.070 0.000 1.174 180 E HN 0.293 nan 8.360 nan 0.000 0.417 181 F N 3.244 123.218 119.950 0.041 0.000 2.375 181 F HA 0.245 4.712 4.527 -0.100 0.000 0.362 181 F C 0.374 176.198 175.800 0.039 0.000 1.129 181 F CA -0.637 57.383 58.000 0.033 0.000 1.154 181 F CB 0.426 39.438 39.000 0.019 0.000 1.205 181 F HN 0.236 nan 8.300 nan 0.000 0.513 182 M N 2.571 122.263 119.600 0.154 0.000 2.217 182 M HA 0.095 4.515 4.480 -0.100 0.000 0.354 182 M C 0.719 177.096 176.300 0.128 0.000 1.225 182 M CA -0.285 55.092 55.300 0.127 0.000 1.137 182 M CB -0.026 32.638 32.600 0.107 0.000 1.576 182 M HN 0.648 nan 8.290 nan 0.000 0.461 183 N N 3.152 121.917 118.700 0.109 0.000 2.686 183 N HA -0.134 4.546 4.740 -0.100 0.000 0.261 183 N C -1.843 173.714 175.510 0.077 0.000 1.001 183 N CA 0.357 53.461 53.050 0.090 0.000 0.764 183 N CB -0.545 37.997 38.487 0.092 0.000 0.898 183 N HN 0.481 nan 8.380 nan 0.000 0.544 184 P HA -0.078 nan 4.420 nan 0.000 0.220 184 P C 0.249 177.549 177.300 -0.001 0.000 1.148 184 P CA 1.167 64.295 63.100 0.047 0.000 0.803 184 P CB -0.092 31.624 31.700 0.028 0.000 0.782 185 A N 0.696 123.511 122.820 -0.009 0.000 2.546 185 A HA 0.365 4.625 4.320 -0.100 0.000 0.243 185 A C 0.811 178.383 177.584 -0.021 0.000 1.063 185 A CA 0.088 52.100 52.037 -0.041 0.000 0.757 185 A CB -0.487 18.493 19.000 -0.033 0.000 0.991 185 A HN 0.328 nan 8.150 nan 0.000 0.503 186 A N 2.840 125.637 122.820 -0.039 0.000 2.520 186 A HA 0.473 4.733 4.320 -0.100 0.000 0.235 186 A C 0.727 178.312 177.584 0.001 0.000 1.065 186 A CA 0.466 52.491 52.037 -0.020 0.000 0.764 186 A CB -0.606 18.376 19.000 -0.029 0.000 1.002 186 A HN 1.316 nan 8.150 nan 0.000 0.502 195 M N 0.121 119.667 119.600 -0.091 0.000 2.065 195 M HA 0.184 4.604 4.480 -0.100 0.000 0.259 195 M C 0.162 176.146 176.300 -0.527 0.000 1.069 195 M CA 2.510 57.609 55.300 -0.335 0.000 1.110 195 M CB -0.286 32.080 32.600 -0.390 0.000 1.328 195 M HN 0.548 nan 8.290 nan 0.000 0.405 196 F N -0.838 119.140 119.950 0.046 0.000 2.359 196 F HA 0.355 4.822 4.527 -0.100 0.000 0.370 196 F C -1.877 173.944 175.800 0.035 0.000 1.077 196 F CA -2.048 55.977 58.000 0.042 0.000 1.136 196 F CB 0.383 39.412 39.000 0.048 0.000 1.387 196 F HN 0.040 nan 8.300 nan 0.000 0.468 197 P HA -0.185 nan 4.420 nan 0.000 0.217 197 P C 1.717 179.075 177.300 0.098 0.000 1.148 197 P CA 1.591 64.745 63.100 0.090 0.000 0.828 197 P CB -0.019 31.713 31.700 0.053 0.000 0.783 198 T N -5.505 109.121 114.554 0.120 0.000 3.055 198 T HA 0.203 4.493 4.350 -0.100 0.000 0.265 198 T C 1.686 176.437 174.700 0.085 0.000 1.111 198 T CA 0.853 63.006 62.100 0.089 0.000 1.118 198 T CB -0.915 68.001 68.868 0.081 0.000 0.909 198 T HN 0.247 nan 8.240 nan 0.000 0.501 199 G N 1.430 110.305 108.800 0.125 0.000 2.176 199 G HA2 -0.222 3.678 3.960 -0.100 0.000 0.253 199 G HA3 -0.222 3.678 3.960 -0.100 0.000 0.253 199 G C -0.109 174.811 174.900 0.035 0.000 0.979 199 G CA 0.004 45.163 45.100 0.098 0.000 0.641 199 G HN 0.665 nan 8.290 nan 0.000 0.530 200 N N -0.253 118.448 118.700 0.002 0.000 2.319 200 N HA 0.581 5.261 4.740 -0.100 0.000 0.305 200 N C 1.343 176.683 175.510 -0.284 0.000 1.103 200 N CA -0.581 52.406 53.050 -0.105 0.000 0.815 200 N CB 1.719 40.178 38.487 -0.046 0.000 1.288 200 N HN 0.025 nan 8.380 nan 0.000 0.493 201 L N 0.247 121.215 121.223 -0.425 0.000 2.141 201 L HA 0.054 4.334 4.340 -0.100 0.000 0.209 201 L C 0.284 177.020 176.870 -0.223 0.000 1.094 201 L CA 0.937 55.426 54.840 -0.584 0.000 0.763 201 L CB 0.054 41.854 42.059 -0.433 0.000 0.908 201 L HN 0.216 nan 8.230 nan 0.000 0.437 202 V N -0.698 119.146 119.914 -0.117 0.000 2.733 202 V HA 0.373 4.433 4.120 -0.100 0.000 0.306 202 V C -1.127 174.960 176.094 -0.013 0.000 1.084 202 V CA -0.917 61.364 62.300 -0.032 0.000 0.905 202 V CB 2.433 34.238 31.823 -0.030 0.000 1.010 202 V HN -0.009 nan 8.190 nan 0.000 0.424 203 D N 1.930 122.340 120.400 0.017 0.000 2.423 203 D HA 0.722 5.302 4.640 -0.100 0.000 0.235 203 D C -0.737 175.575 176.300 0.020 0.000 1.011 203 D CA -0.268 53.743 54.000 0.018 0.000 0.963 203 D CB 3.050 43.868 40.800 0.031 0.000 1.349 203 D HN 0.257 nan 8.370 nan 0.000 0.508 214 N N 0.519 119.233 118.700 0.023 0.000 2.131 214 N HA 0.544 5.224 4.740 -0.100 0.000 0.276 214 N C -0.241 175.298 175.510 0.049 0.000 1.295 214 N CA 1.144 54.212 53.050 0.029 0.000 0.818 214 N CB 0.104 38.605 38.487 0.023 0.000 1.049 214 N HN 2.602 nan 8.380 nan 0.000 0.484 215 A N 1.637 124.492 122.820 0.057 0.000 2.488 215 A HA 0.708 4.968 4.320 -0.100 0.000 0.298 215 A C -0.049 177.599 177.584 0.107 0.000 1.044 215 A CA -0.476 51.614 52.037 0.088 0.000 0.693 215 A CB 1.230 20.273 19.000 0.072 0.000 1.272 215 A HN 0.751 nan 8.150 nan 0.000 0.402 216 T N 3.072 117.728 114.554 0.170 0.000 2.743 216 T HA 0.495 4.785 4.350 -0.100 0.000 0.293 216 T C -0.074 174.790 174.700 0.273 0.000 0.945 216 T CA 0.344 62.579 62.100 0.225 0.000 1.030 216 T CB 0.007 69.025 68.868 0.251 0.000 0.912 216 T HN 0.529 nan 8.240 nan 0.000 0.483 217 M N 4.548 124.292 119.600 0.239 0.000 2.101 217 M HA 0.539 4.959 4.480 -0.100 0.000 0.340 217 M C -0.663 175.762 176.300 0.208 0.000 1.057 217 M CA -0.418 54.983 55.300 0.168 0.000 0.984 217 M CB 1.351 34.014 32.600 0.103 0.000 1.560 217 M HN 0.505 nan 8.290 nan 0.000 0.435 218 I N 1.897 122.522 120.570 0.091 0.000 2.582 218 I HA 0.330 4.441 4.170 -0.100 0.000 0.292 218 I C -0.887 175.164 176.117 -0.110 0.000 1.066 218 I CA -0.323 60.930 61.300 -0.078 0.000 1.053 218 I CB 1.928 39.892 38.000 -0.061 0.000 1.241 218 I HN 0.489 nan 8.210 nan 0.000 0.421 219 N N 5.720 124.321 118.700 -0.166 0.000 2.817 219 N HA 0.712 5.392 4.740 -0.100 0.000 0.234 219 N C -0.798 174.632 175.510 -0.133 0.000 1.066 219 N CA -0.382 52.596 53.050 -0.121 0.000 0.926 219 N CB 1.334 39.769 38.487 -0.086 0.000 1.176 219 N HN 0.669 nan 8.380 nan 0.000 0.506 220 A N -0.027 122.721 122.820 -0.121 0.000 2.497 220 A HA 0.763 5.023 4.320 -0.100 0.000 0.280 220 A C 1.099 178.612 177.584 -0.118 0.000 1.065 220 A CA -0.057 51.914 52.037 -0.110 0.000 0.781 220 A CB 0.455 19.381 19.000 -0.124 0.000 1.289 220 A HN 1.049 nan 8.150 nan 0.000 0.415 221 G N 1.400 110.131 108.800 -0.114 0.000 2.990 221 G HA2 -0.203 3.697 3.960 -0.100 0.000 0.225 221 G HA3 -0.203 3.697 3.960 -0.100 0.000 0.225 221 G C 0.313 175.140 174.900 -0.122 0.000 1.304 221 G CA 0.881 45.883 45.100 -0.162 0.000 0.816 221 G HN 1.920 nan 8.290 nan 0.000 0.528 222 I N 1.440 121.936 120.570 -0.123 0.000 2.828 222 I HA 0.512 4.622 4.170 -0.100 0.000 0.295 222 I C -2.590 173.458 176.117 -0.115 0.000 1.459 222 I CA -2.428 58.808 61.300 -0.107 0.000 1.015 222 I CB 2.311 40.242 38.000 -0.115 0.000 1.345 222 I HN 0.020 nan 8.210 nan 0.000 0.449 223 P HA 0.210 nan 4.420 nan 0.000 0.267 223 P C -1.389 175.821 177.300 -0.150 0.000 1.209 223 P CA 0.150 63.189 63.100 -0.101 0.000 0.763 223 P CB 0.449 32.107 31.700 -0.069 0.000 0.816 224 T N 4.063 118.497 114.554 -0.199 0.000 2.886 224 T HA 0.533 4.823 4.350 -0.100 0.000 0.292 224 T C -0.020 174.447 174.700 -0.387 0.000 1.012 224 T CA -0.374 61.499 62.100 -0.378 0.000 0.982 224 T CB 0.811 69.316 68.868 -0.606 0.000 1.018 224 T HN 0.127 nan 8.240 nan 0.000 0.451 225 I N 3.140 123.480 120.570 -0.384 0.000 2.312 225 I HA 0.428 4.538 4.170 -0.100 0.000 0.290 225 I C -0.833 175.084 176.117 -0.333 0.000 1.008 225 I CA -0.536 60.625 61.300 -0.232 0.000 1.226 225 I CB 0.583 38.522 38.000 -0.101 0.000 1.371 225 I HN 0.514 nan 8.210 nan 0.000 0.468 226 F N 6.868 126.824 119.950 0.011 0.000 2.436 226 F HA 0.625 5.093 4.527 -0.098 0.000 0.340 226 F C 0.158 175.982 175.800 0.040 0.000 1.113 226 F CA -0.533 57.474 58.000 0.012 0.000 1.022 226 F CB 1.248 40.242 39.000 -0.010 0.000 1.128 226 F HN 0.195 nan 8.300 nan 0.000 0.466 227 I N 2.071 122.799 120.570 0.263 0.000 2.785 227 I HA 0.262 4.373 4.170 -0.100 0.000 0.302 227 I C -0.614 175.626 176.117 0.205 0.000 1.069 227 I CA -0.949 60.464 61.300 0.188 0.000 1.045 227 I CB 2.280 40.365 38.000 0.142 0.000 1.236 227 I HN 0.522 nan 8.210 nan 0.000 0.429 228 N N 2.475 121.259 118.700 0.140 0.000 2.497 228 N HA 0.176 4.856 4.740 -0.100 0.000 0.268 228 N C 0.931 176.532 175.510 0.152 0.000 1.171 228 N CA -0.002 53.126 53.050 0.130 0.000 0.948 228 N CB 1.448 39.980 38.487 0.075 0.000 1.069 228 N HN 0.759 nan 8.380 nan 0.000 0.460 229 A N 2.990 125.941 122.820 0.218 0.000 1.892 229 A HA -0.284 3.976 4.320 -0.100 0.000 0.218 229 A C 2.019 179.647 177.584 0.074 0.000 1.188 229 A CA 1.788 53.959 52.037 0.223 0.000 0.631 229 A CB -0.629 18.582 19.000 0.353 0.000 0.822 229 A HN 0.935 nan 8.150 nan 0.000 0.447 230 E N -0.364 119.874 120.200 0.063 0.000 2.118 230 E HA -0.266 4.024 4.350 -0.100 0.000 0.195 230 E C 0.774 177.358 176.600 -0.026 0.000 0.992 230 E CA 1.535 57.943 56.400 0.012 0.000 0.804 230 E CB -0.579 29.133 29.700 0.020 0.000 0.741 230 E HN 0.550 nan 8.360 nan 0.000 0.458 231 D N 0.481 120.876 120.400 -0.009 0.000 2.269 231 D HA -0.028 4.552 4.640 -0.100 0.000 0.208 231 D C 1.671 177.935 176.300 -0.060 0.000 0.963 231 D CA 0.539 54.524 54.000 -0.025 0.000 0.864 231 D CB 0.156 40.959 40.800 0.003 0.000 0.936 231 D HN 0.105 nan 8.370 nan 0.000 0.505 232 L N -0.889 120.282 121.223 -0.085 0.000 2.607 232 L HA 0.403 4.683 4.340 -0.100 0.000 0.228 232 L C 1.686 178.334 176.870 -0.369 0.000 1.123 232 L CA 0.569 55.320 54.840 -0.147 0.000 0.890 232 L CB -0.604 41.406 42.059 -0.082 0.000 1.103 232 L HN 0.397 nan 8.230 nan 0.000 0.468 233 G N -1.789 106.806 108.800 -0.343 0.000 2.131 233 G HA2 -0.269 3.631 3.960 -0.100 0.000 0.223 233 G HA3 -0.269 3.631 3.960 -0.100 0.000 0.223 233 G C -0.209 174.329 174.900 -0.604 0.000 0.990 233 G CA 0.063 44.882 45.100 -0.468 0.000 0.671 233 G HN 0.460 nan 8.290 nan 0.000 0.521 234 Y N -1.208 118.988 120.300 -0.174 0.000 2.659 234 Y HA 0.642 5.131 4.550 -0.101 0.000 0.333 234 Y C 1.633 177.509 175.900 -0.040 0.000 1.064 234 Y CA -0.201 57.807 58.100 -0.155 0.000 1.141 234 Y CB 1.430 39.664 38.460 -0.377 0.000 1.316 234 Y HN 0.200 nan 8.280 nan 0.000 0.509 235 T N -3.905 110.780 114.554 0.220 0.000 2.990 235 T HA 0.371 4.661 4.350 -0.100 0.000 0.249 235 T C 1.350 176.151 174.700 0.170 0.000 1.039 235 T CA 0.559 62.749 62.100 0.151 0.000 1.036 235 T CB 0.117 69.048 68.868 0.104 0.000 0.994 235 T HN 1.297 nan 8.240 nan 0.000 0.489 236 G N 1.300 110.253 108.800 0.254 0.000 2.194 236 G HA2 -0.297 3.603 3.960 -0.100 0.000 0.236 236 G HA3 -0.297 3.603 3.960 -0.100 0.000 0.236 236 G C 1.007 175.864 174.900 -0.072 0.000 0.987 236 G CA 0.815 46.013 45.100 0.164 0.000 0.635 236 G HN 1.090 nan 8.290 nan 0.000 0.520 237 T N -0.949 113.554 114.554 -0.084 0.000 3.086 237 T HA 0.468 4.758 4.350 -0.100 0.000 0.250 237 T C 0.645 175.217 174.700 -0.215 0.000 1.074 237 T CA 0.719 62.633 62.100 -0.309 0.000 0.988 237 T CB 0.509 69.308 68.868 -0.115 0.000 0.988 237 T HN 0.334 nan 8.240 nan 0.000 0.530 238 E N 1.268 121.433 120.200 -0.059 0.000 2.437 238 E HA 0.401 4.691 4.350 -0.100 0.000 0.263 238 E C -0.084 176.488 176.600 -0.048 0.000 1.030 238 E CA 0.137 56.531 56.400 -0.010 0.000 0.934 238 E CB 0.414 30.130 29.700 0.026 0.000 0.943 238 E HN 0.455 nan 8.360 nan 0.000 0.444 239 L N 2.021 123.241 121.223 -0.004 0.000 2.335 239 L HA 0.246 4.526 4.340 -0.100 0.000 0.268 239 L C 1.625 178.507 176.870 0.021 0.000 1.016 239 L CA -0.872 53.977 54.840 0.015 0.000 0.805 239 L CB 0.671 42.755 42.059 0.041 0.000 1.311 239 L HN 0.534 nan 8.230 nan 0.000 0.456 240 Q N 0.047 119.865 119.800 0.031 0.000 2.112 240 Q HA -0.216 4.064 4.340 -0.100 0.000 0.206 240 Q C 0.918 176.934 176.000 0.026 0.000 0.987 240 Q CA 1.797 57.617 55.803 0.029 0.000 0.858 240 Q CB -0.009 28.750 28.738 0.034 0.000 0.905 240 Q HN 0.581 nan 8.270 nan 0.000 0.420 241 D N 0.431 120.849 120.400 0.030 0.000 2.350 241 D HA -0.103 4.477 4.640 -0.100 0.000 0.216 241 D C 0.872 177.194 176.300 0.036 0.000 0.968 241 D CA 0.745 54.764 54.000 0.031 0.000 0.894 241 D CB -0.113 40.705 40.800 0.030 0.000 0.909 241 D HN 0.234 nan 8.370 nan 0.000 0.520 242 D N -0.467 119.955 120.400 0.037 0.000 2.323 242 D HA 0.061 4.642 4.640 -0.100 0.000 0.209 242 D C 1.893 178.229 176.300 0.061 0.000 0.973 242 D CA 0.328 54.361 54.000 0.054 0.000 0.874 242 D CB 0.831 41.665 40.800 0.056 0.000 0.930 242 D HN 0.334 nan 8.370 nan 0.000 0.521 243 I N -0.253 120.334 120.570 0.028 0.000 4.398 243 I HA -0.018 4.092 4.170 -0.100 0.000 0.310 243 I C 1.097 177.236 176.117 0.036 0.000 1.232 243 I CA -0.025 61.288 61.300 0.022 0.000 1.312 243 I CB 0.440 38.402 38.000 -0.063 0.000 1.347 243 I HN -0.274 nan 8.210 nan 0.000 0.454 244 N N 0.598 119.315 118.700 0.028 0.000 2.550 244 N HA -0.008 4.672 4.740 -0.100 0.000 0.186 244 N C 1.178 176.705 175.510 0.028 0.000 1.110 244 N CA 0.754 53.821 53.050 0.028 0.000 0.912 244 N CB 0.157 38.658 38.487 0.024 0.000 0.968 244 N HN 0.037 nan 8.380 nan 0.000 0.448 245 S N -0.353 115.366 115.700 0.031 0.000 2.568 245 S HA 0.091 4.502 4.470 -0.100 0.000 0.232 245 S C -0.015 174.603 174.600 0.031 0.000 0.975 245 S CA -0.475 57.742 58.200 0.028 0.000 0.949 245 S CB 0.659 63.875 63.200 0.026 0.000 0.829 245 S HN 0.265 nan 8.310 nan 0.000 0.479 282 I N 1.009 121.494 120.570 -0.141 0.000 2.474 282 I HA 0.725 4.835 4.170 -0.100 0.000 0.294 282 I C -1.020 175.026 176.117 -0.118 0.000 1.005 282 I CA -0.384 60.840 61.300 -0.127 0.000 1.113 282 I CB 1.509 39.490 38.000 -0.031 0.000 1.289 282 I HN 0.770 nan 8.210 nan 0.000 0.436 283 A N 6.471 129.208 122.820 -0.138 0.000 2.539 283 A HA 0.800 5.060 4.320 -0.100 0.000 0.296 283 A C -1.453 176.221 177.584 0.150 0.000 1.073 283 A CA -0.492 51.495 52.037 -0.083 0.000 0.700 283 A CB 1.280 20.155 19.000 -0.208 0.000 1.296 283 A HN 0.673 nan 8.150 nan 0.000 0.405 284 F N 0.195 120.175 119.950 0.050 0.000 2.546 284 F HA 0.819 5.285 4.527 -0.102 0.000 0.320 284 F C -0.292 175.553 175.800 0.075 0.000 1.076 284 F CA -1.217 56.831 58.000 0.081 0.000 0.928 284 F CB 1.629 40.669 39.000 0.067 0.000 1.189 284 F HN 0.636 nan 8.300 nan 0.000 0.465 285 V N -0.004 120.042 119.914 0.221 0.000 2.914 285 V HA 1.042 5.102 4.120 -0.100 0.000 0.314 285 V C -0.781 175.380 176.094 0.112 0.000 1.084 285 V CA -0.642 61.706 62.300 0.081 0.000 0.963 285 V CB 0.974 32.800 31.823 0.004 0.000 1.025 285 V HN 1.590 nan 8.190 nan 0.000 0.432 286 A N 3.816 126.674 122.820 0.065 0.000 2.587 286 A HA 1.017 5.277 4.320 -0.100 0.000 0.293 286 A C -3.220 174.390 177.584 0.044 0.000 1.087 286 A CA -1.766 50.313 52.037 0.071 0.000 0.692 286 A CB 1.768 20.825 19.000 0.097 0.000 1.291 286 A HN 0.725 nan 8.150 nan 0.000 0.407 287 P HA 0.314 nan 4.420 nan 0.000 0.271 287 P C -2.589 174.743 177.300 0.053 0.000 1.233 287 P CA -0.875 62.247 63.100 0.036 0.000 0.789 287 P CB -0.555 31.163 31.700 0.031 0.000 0.951 288 P HA 0.083 nan 4.420 nan 0.000 0.264 288 P C -0.401 176.946 177.300 0.078 0.000 1.183 288 P CA 0.782 63.924 63.100 0.071 0.000 0.763 288 P CB 0.216 31.945 31.700 0.049 0.000 0.807 289 K N 1.644 122.115 120.400 0.119 0.000 2.542 289 K HA 0.399 4.659 4.320 -0.100 0.000 0.259 289 K C -0.895 175.824 176.600 0.197 0.000 0.932 289 K CA -0.545 55.818 56.287 0.126 0.000 0.820 289 K CB 1.428 33.997 32.500 0.116 0.000 1.345 289 K HN 0.233 nan 8.250 nan 0.000 0.432 290 S N 2.193 117.969 115.700 0.127 0.000 2.565 290 S HA 0.401 4.812 4.470 -0.100 0.000 0.276 290 S C -1.121 173.587 174.600 0.180 0.000 1.326 290 S CA -0.273 57.971 58.200 0.073 0.000 1.045 290 S CB 0.131 63.337 63.200 0.011 0.000 0.918 290 S HN 0.493 nan 8.310 nan 0.000 0.505 291 Y N -1.472 118.822 120.300 -0.009 0.000 2.624 291 Y HA 0.716 5.206 4.550 -0.100 0.000 0.334 291 Y C -0.780 175.110 175.900 -0.016 0.000 1.155 291 Y CA -1.693 56.404 58.100 -0.005 0.000 1.046 291 Y CB 0.485 38.947 38.460 0.004 0.000 1.316 291 Y HN 0.598 nan 8.280 nan 0.000 0.457 292 A N 2.289 125.169 122.820 0.100 0.000 2.362 292 A HA 0.559 4.819 4.320 -0.100 0.000 0.276 292 A C 0.416 178.091 177.584 0.153 0.000 1.153 292 A CA 0.065 52.121 52.037 0.032 0.000 0.813 292 A CB -0.412 18.614 19.000 0.043 0.000 1.081 292 A HN 1.117 nan 8.150 nan 0.000 0.507 293 S N 2.025 117.746 115.700 0.035 0.000 2.634 293 S HA 0.217 4.627 4.470 -0.100 0.000 0.261 293 S C 1.387 176.042 174.600 0.091 0.000 1.271 293 S CA 0.104 58.383 58.200 0.133 0.000 0.985 293 S CB 0.604 63.812 63.200 0.013 0.000 0.968 293 S HN 1.524 nan 8.310 nan 0.000 0.568 294 S N 0.382 116.140 115.700 0.096 0.000 2.465 294 S HA -0.130 4.280 4.470 -0.100 0.000 0.241 294 S C 1.687 176.308 174.600 0.036 0.000 1.000 294 S CA 1.024 59.265 58.200 0.068 0.000 0.964 294 S CB -1.153 62.096 63.200 0.083 0.000 0.763 294 S HN 1.068 nan 8.310 nan 0.000 0.512 295 S N -0.023 115.687 115.700 0.017 0.000 2.558 295 S HA 0.490 4.900 4.470 -0.100 0.000 0.217 295 S C 1.631 176.220 174.600 -0.018 0.000 0.975 295 S CA 0.400 58.593 58.200 -0.011 0.000 0.912 295 S CB -0.330 62.850 63.200 -0.033 0.000 0.776 295 S HN 1.364 nan 8.310 nan 0.000 0.526 296 G N 0.623 109.417 108.800 -0.010 0.000 2.195 296 G HA2 -0.263 3.637 3.960 -0.100 0.000 0.246 296 G HA3 -0.263 3.637 3.960 -0.100 0.000 0.246 296 G C 0.062 174.938 174.900 -0.039 0.000 0.984 296 G CA 0.217 45.307 45.100 -0.016 0.000 0.633 296 G HN 0.819 nan 8.290 nan 0.000 0.525 297 K N 1.255 121.619 120.400 -0.060 0.000 2.298 297 K HA 0.590 4.850 4.320 -0.100 0.000 0.280 297 K C 0.591 177.110 176.600 -0.135 0.000 1.032 297 K CA 0.515 56.747 56.287 -0.091 0.000 0.958 297 K CB 0.568 33.007 32.500 -0.101 0.000 0.978 297 K HN 0.466 nan 8.250 nan 0.000 0.472 298 T N 3.555 118.025 114.554 -0.140 0.000 2.779 298 T HA 0.202 4.493 4.350 -0.100 0.000 0.296 298 T C -0.185 174.348 174.700 -0.279 0.000 0.938 298 T CA -0.422 61.564 62.100 -0.190 0.000 1.119 298 T CB 0.635 69.427 68.868 -0.127 0.000 0.891 298 T HN 0.465 nan 8.240 nan 0.000 0.526 299 V N 3.762 123.381 119.914 -0.492 0.000 2.348 299 V HA 0.516 4.576 4.120 -0.100 0.000 0.270 299 V C 0.692 176.554 176.094 -0.386 0.000 1.037 299 V CA -0.958 61.018 62.300 -0.539 0.000 0.872 299 V CB 0.443 31.679 31.823 -0.978 0.000 1.002 299 V HN 1.076 nan 8.190 nan 0.000 0.464 300 A N 4.249 126.941 122.820 -0.213 0.000 2.322 300 A HA 0.704 4.964 4.320 -0.100 0.000 0.269 300 A C 1.506 179.044 177.584 -0.076 0.000 1.094 300 A CA 0.255 52.219 52.037 -0.120 0.000 0.807 300 A CB 0.798 19.747 19.000 -0.086 0.000 1.047 300 A HN 1.151 nan 8.150 nan 0.000 0.487 301 A N 1.019 123.823 122.820 -0.027 0.000 1.933 301 A HA 0.110 4.370 4.320 -0.100 0.000 0.218 301 A C 2.043 179.626 177.584 -0.002 0.000 1.175 301 A CA 2.309 54.351 52.037 0.009 0.000 0.628 301 A CB -1.107 17.908 19.000 0.026 0.000 0.814 301 A HN 1.310 nan 8.150 nan 0.000 0.444 302 E N 0.278 120.468 120.200 -0.016 0.000 2.265 302 E HA -0.226 4.064 4.350 -0.100 0.000 0.196 302 E C 1.385 177.970 176.600 -0.026 0.000 0.996 302 E CA 1.498 57.888 56.400 -0.018 0.000 0.832 302 E CB -0.805 28.882 29.700 -0.021 0.000 0.756 302 E HN 0.692 nan 8.360 nan 0.000 0.491 303 D N -0.651 119.724 120.400 -0.043 0.000 2.347 303 D HA 0.050 4.630 4.640 -0.100 0.000 0.215 303 D C 0.916 177.189 176.300 -0.045 0.000 0.976 303 D CA 1.226 55.192 54.000 -0.058 0.000 0.884 303 D CB 0.380 41.123 40.800 -0.095 0.000 0.915 303 D HN 0.545 nan 8.370 nan 0.000 0.526 304 V N -2.690 117.213 119.914 -0.019 0.000 3.040 304 V HA 0.408 4.468 4.120 -0.100 0.000 0.312 304 V C 0.244 176.353 176.094 0.025 0.000 1.115 304 V CA -0.834 61.470 62.300 0.006 0.000 0.998 304 V CB 2.690 34.537 31.823 0.040 0.000 1.042 304 V HN -0.316 nan 8.190 nan 0.000 0.433 305 D N 1.231 121.654 120.400 0.039 0.000 2.301 305 D HA 0.259 4.839 4.640 -0.100 0.000 0.206 305 D C 0.428 176.753 176.300 0.043 0.000 0.979 305 D CA 1.595 55.615 54.000 0.034 0.000 0.874 305 D CB 0.978 41.796 40.800 0.030 0.000 0.968 305 D HN 0.728 nan 8.370 nan 0.000 0.510 306 L N -3.123 118.145 121.223 0.075 0.000 2.999 306 L HA 0.447 4.727 4.340 -0.100 0.000 0.274 306 L C -1.927 175.014 176.870 0.119 0.000 1.044 306 L CA -1.096 53.786 54.840 0.070 0.000 0.943 306 L CB 1.626 43.700 42.059 0.024 0.000 1.522 306 L HN -0.350 nan 8.230 nan 0.000 0.400 307 L N 1.665 122.938 121.223 0.083 0.000 2.329 307 L HA 0.849 5.129 4.340 -0.100 0.000 0.279 307 L C -0.909 175.963 176.870 0.004 0.000 1.014 307 L CA -1.059 53.827 54.840 0.075 0.000 0.814 307 L CB 1.940 44.013 42.059 0.023 0.000 1.257 307 L HN 0.408 nan 8.230 nan 0.000 0.424 308 V N 2.594 122.507 119.914 -0.002 0.000 2.686 308 V HA 0.548 4.608 4.120 -0.100 0.000 0.306 308 V C -0.549 175.402 176.094 -0.239 0.000 1.065 308 V CA -0.716 61.485 62.300 -0.165 0.000 0.894 308 V CB 2.113 33.751 31.823 -0.308 0.000 1.004 308 V HN 0.623 nan 8.190 nan 0.000 0.424 309 R N 2.345 122.505 120.500 -0.568 0.000 2.670 309 R HA 0.921 5.201 4.340 -0.100 0.000 0.289 309 R C -0.517 175.414 176.300 -0.613 0.000 0.965 309 R CA -0.239 55.451 56.100 -0.682 0.000 0.899 309 R CB 2.022 31.584 30.300 -1.230 0.000 1.173 309 R HN 0.999 nan 8.270 nan 0.000 0.456 310 A N 2.794 125.428 122.820 -0.309 0.000 2.454 310 A HA 0.735 4.995 4.320 -0.100 0.000 0.302 310 A C -1.287 176.262 177.584 -0.059 0.000 1.079 310 A CA -0.547 51.373 52.037 -0.194 0.000 0.731 310 A CB 0.968 19.843 19.000 -0.208 0.000 1.299 310 A HN 0.469 nan 8.150 nan 0.000 0.413 316 L N 3.711 124.966 121.223 0.054 0.000 2.534 316 L HA 0.072 4.352 4.340 -0.100 0.000 0.271 316 L C 0.595 177.514 176.870 0.081 0.000 1.178 316 L CA 0.473 55.350 54.840 0.062 0.000 0.907 316 L CB -0.039 42.044 42.059 0.040 0.000 1.164 316 L HN 0.453 nan 8.230 nan 0.000 0.482 317 H N 4.838 123.912 119.070 0.006 0.000 2.815 317 H HA 0.015 4.511 4.556 -0.100 0.000 0.350 317 H C 0.896 176.248 175.328 0.041 0.000 1.080 317 H CA 0.494 56.561 56.048 0.033 0.000 1.433 317 H CB 0.791 30.533 29.762 -0.032 0.000 1.432 317 H HN 0.883 nan 8.280 nan 0.000 0.592 318 H N 2.780 121.643 119.070 -0.346 0.000 2.491 318 H HA 0.064 4.560 4.556 -0.099 0.000 0.290 318 H C 0.099 175.458 175.328 0.051 0.000 1.050 318 H CA 0.952 56.920 56.048 -0.134 0.000 1.309 318 H CB 0.246 29.895 29.762 -0.189 0.000 1.392 318 H HN 0.541 nan 8.280 nan 0.000 0.554 319 A N 0.496 123.108 122.820 -0.348 0.000 2.770 319 A HA 0.583 4.843 4.320 -0.100 0.000 0.183 319 A C -0.739 176.721 177.584 -0.207 0.000 1.077 319 A CA 0.005 51.882 52.037 -0.268 0.000 1.468 319 A CB 0.772 19.430 19.000 -0.570 0.000 2.037 319 A HN 0.244 nan 8.150 nan 0.000 0.730 320 M N 0.221 119.565 119.600 -0.427 0.000 2.324 320 M HA 0.706 5.126 4.480 -0.100 0.000 0.288 320 M C -1.653 174.360 176.300 -0.479 0.000 1.097 320 M CA -0.639 54.432 55.300 -0.381 0.000 0.928 320 M CB 1.299 33.839 32.600 -0.100 0.000 1.648 320 M HN 0.553 nan 8.290 nan 0.000 0.460 321 M N 3.068 122.250 119.600 -0.697 0.000 2.250 321 M HA 0.270 4.690 4.480 -0.100 0.000 0.337 321 M C 1.470 177.627 176.300 -0.238 0.000 1.161 321 M CA 0.984 56.005 55.300 -0.465 0.000 1.088 321 M CB 0.119 32.476 32.600 -0.405 0.000 1.639 321 M HN 0.877 nan 8.290 nan 0.000 0.447 322 G N 0.698 109.407 108.800 -0.151 0.000 2.402 322 G HA2 -0.203 3.697 3.960 -0.100 0.000 0.216 322 G HA3 -0.203 3.697 3.960 -0.100 0.000 0.216 322 G C 1.475 176.247 174.900 -0.214 0.000 1.162 322 G CA 1.164 46.205 45.100 -0.099 0.000 0.777 322 G HN 0.829 nan 8.290 nan 0.000 0.539 323 T N -0.200 114.228 114.554 -0.210 0.000 2.746 323 T HA 0.073 4.363 4.350 -0.100 0.000 0.267 323 T C 2.574 177.126 174.700 -0.248 0.000 1.039 323 T CA 1.823 63.767 62.100 -0.260 0.000 1.142 323 T CB -0.484 68.281 68.868 -0.173 0.000 0.866 323 T HN 0.344 nan 8.240 nan 0.000 0.444 324 A N 1.894 124.582 122.820 -0.220 0.000 1.933 324 A HA 0.347 4.607 4.320 -0.100 0.000 0.218 324 A C 2.821 180.299 177.584 -0.177 0.000 1.175 324 A CA 1.793 53.708 52.037 -0.203 0.000 0.628 324 A CB -1.352 17.501 19.000 -0.245 0.000 0.814 324 A HN 0.770 nan 8.150 nan 0.000 0.444 325 A N -0.461 122.263 122.820 -0.159 0.000 1.933 325 A HA -0.006 4.254 4.320 -0.100 0.000 0.218 325 A C 2.205 179.725 177.584 -0.106 0.000 1.175 325 A CA 1.743 53.748 52.037 -0.054 0.000 0.628 325 A CB -0.896 18.187 19.000 0.140 0.000 0.814 325 A HN 0.382 nan 8.150 nan 0.000 0.444 326 V N -0.104 119.658 119.914 -0.253 0.000 2.287 326 V HA -0.286 3.774 4.120 -0.100 0.000 0.248 326 V C 3.060 179.062 176.094 -0.153 0.000 1.053 326 V CA 2.037 64.162 62.300 -0.292 0.000 1.027 326 V CB -1.283 30.208 31.823 -0.553 0.000 0.646 326 V HN 0.624 nan 8.190 nan 0.000 0.447 327 A N -0.160 122.595 122.820 -0.108 0.000 1.902 327 A HA -0.178 4.082 4.320 -0.100 0.000 0.217 327 A C 2.174 179.791 177.584 0.056 0.000 1.181 327 A CA 1.991 54.042 52.037 0.022 0.000 0.623 327 A CB -0.545 18.506 19.000 0.084 0.000 0.818 327 A HN 0.521 nan 8.150 nan 0.000 0.443 328 I N -0.364 120.197 120.570 -0.015 0.000 2.179 328 I HA -0.192 3.918 4.170 -0.100 0.000 0.242 328 I C 2.730 178.737 176.117 -0.185 0.000 1.088 328 I CA 1.235 62.390 61.300 -0.243 0.000 1.357 328 I CB -0.655 37.075 38.000 -0.449 0.000 1.051 328 I HN 0.381 nan 8.210 nan 0.000 0.409 329 G N -0.026 108.724 108.800 -0.083 0.000 2.418 329 G HA2 -0.210 3.690 3.960 -0.100 0.000 0.217 329 G HA3 -0.210 3.690 3.960 -0.100 0.000 0.217 329 G C 1.670 176.531 174.900 -0.064 0.000 1.158 329 G CA 1.408 46.486 45.100 -0.036 0.000 0.771 329 G HN 0.293 nan 8.290 nan 0.000 0.545 330 T N 1.587 116.098 114.554 -0.072 0.000 2.737 330 T HA 0.062 4.352 4.350 -0.100 0.000 0.265 330 T C 2.832 177.480 174.700 -0.086 0.000 1.038 330 T CA 1.461 63.520 62.100 -0.068 0.000 1.144 330 T CB -0.366 68.458 68.868 -0.073 0.000 0.866 330 T HN 0.350 nan 8.240 nan 0.000 0.434 331 A N 1.424 124.180 122.820 -0.106 0.000 1.930 331 A HA 0.213 4.473 4.320 -0.100 0.000 0.217 331 A C 2.614 180.105 177.584 -0.154 0.000 1.175 331 A CA 1.679 53.655 52.037 -0.102 0.000 0.627 331 A CB -1.019 17.863 19.000 -0.197 0.000 0.815 331 A HN 0.495 nan 8.150 nan 0.000 0.443 332 A N -0.261 122.448 122.820 -0.185 0.000 2.019 332 A HA 0.171 4.431 4.320 -0.100 0.000 0.219 332 A C 2.301 179.788 177.584 -0.162 0.000 1.164 332 A CA 1.857 53.795 52.037 -0.165 0.000 0.644 332 A CB -0.696 18.228 19.000 -0.126 0.000 0.805 332 A HN 1.051 nan 8.150 nan 0.000 0.449 333 A N -1.017 121.704 122.820 -0.165 0.000 2.169 333 A HA 0.315 4.575 4.320 -0.100 0.000 0.212 333 A C 0.616 177.945 177.584 -0.425 0.000 1.153 333 A CA 0.271 52.179 52.037 -0.216 0.000 0.756 333 A CB -0.073 18.846 19.000 -0.135 0.000 0.813 333 A HN 0.307 nan 8.150 nan 0.000 0.471 334 I N 1.081 121.424 120.570 -0.378 0.000 2.306 334 I HA 0.275 4.385 4.170 -0.100 0.000 0.288 334 I C -2.818 173.041 176.117 -0.431 0.000 1.036 334 I CA -3.242 57.714 61.300 -0.572 0.000 1.221 334 I CB 0.351 38.238 38.000 -0.189 0.000 1.385 334 I HN -0.096 nan 8.210 nan 0.000 0.472 335 P HA 0.149 nan 4.420 nan 0.000 0.261 335 P C 0.996 178.205 177.300 -0.152 0.000 1.183 335 P CA 0.850 63.807 63.100 -0.238 0.000 0.761 335 P CB 0.611 32.228 31.700 -0.139 0.000 0.785 336 G N 1.652 110.382 108.800 -0.117 0.000 2.218 336 G HA2 -0.212 3.688 3.960 -0.100 0.000 0.216 336 G HA3 -0.212 3.688 3.960 -0.100 0.000 0.216 336 G C 0.392 175.227 174.900 -0.108 0.000 0.994 336 G CA 0.146 45.189 45.100 -0.096 0.000 0.637 336 G HN 0.766 nan 8.290 nan 0.000 0.505 337 T N -0.275 114.206 114.554 -0.121 0.000 2.856 337 T HA 0.575 4.865 4.350 -0.100 0.000 0.306 337 T C 1.839 176.487 174.700 -0.086 0.000 1.062 337 T CA 0.084 62.131 62.100 -0.088 0.000 1.083 337 T CB 1.102 69.947 68.868 -0.038 0.000 0.984 337 T HN 0.302 nan 8.240 nan 0.000 0.542 338 L N 1.491 122.679 121.223 -0.058 0.000 2.127 338 L HA -0.107 4.173 4.340 -0.100 0.000 0.211 338 L C 2.806 179.598 176.870 -0.130 0.000 1.089 338 L CA 0.873 55.679 54.840 -0.056 0.000 0.757 338 L CB -0.768 41.298 42.059 0.011 0.000 0.899 338 L HN 0.615 nan 8.230 nan 0.000 0.434 339 V N -0.003 119.758 119.914 -0.255 0.000 2.307 339 V HA -0.284 3.776 4.120 -0.100 0.000 0.245 339 V C 2.357 178.323 176.094 -0.213 0.000 1.045 339 V CA 2.060 64.146 62.300 -0.356 0.000 1.024 339 V CB -0.769 30.672 31.823 -0.636 0.000 0.651 339 V HN 0.585 nan 8.190 nan 0.000 0.449 340 N N 0.482 119.075 118.700 -0.178 0.000 2.104 340 N HA -0.162 4.518 4.740 -0.100 0.000 0.190 340 N C 1.894 177.346 175.510 -0.097 0.000 1.024 340 N CA 1.647 54.616 53.050 -0.136 0.000 0.853 340 N CB -0.077 38.324 38.487 -0.144 0.000 1.008 340 N HN 0.450 nan 8.380 nan 0.000 0.424 341 L N 0.790 121.961 121.223 -0.085 0.000 2.093 341 L HA -0.081 4.199 4.340 -0.100 0.000 0.208 341 L C 2.754 179.599 176.870 -0.043 0.000 1.085 341 L CA 1.094 55.901 54.840 -0.055 0.000 0.755 341 L CB -0.589 41.444 42.059 -0.044 0.000 0.904 341 L HN 0.167 nan 8.230 nan 0.000 0.435 342 A N 0.239 123.029 122.820 -0.052 0.000 1.978 342 A HA -0.137 4.123 4.320 -0.100 0.000 0.220 342 A C 2.204 179.773 177.584 -0.025 0.000 1.170 342 A CA 1.748 53.765 52.037 -0.033 0.000 0.636 342 A CB -0.529 18.444 19.000 -0.045 0.000 0.810 342 A HN 0.403 nan 8.150 nan 0.000 0.448 343 A N -1.902 120.893 122.820 -0.042 0.000 2.370 343 A HA 0.453 4.713 4.320 -0.100 0.000 0.238 343 A C 1.560 179.130 177.584 -0.023 0.000 1.289 343 A CA 0.987 53.008 52.037 -0.027 0.000 0.885 343 A CB -0.984 17.995 19.000 -0.036 0.000 0.961 343 A HN 1.872 nan 8.150 nan 0.000 0.499 344 G N -2.086 106.700 108.800 -0.023 0.000 2.157 344 G HA2 0.219 4.119 3.960 -0.100 0.000 0.239 344 G HA3 0.219 4.119 3.960 -0.100 0.000 0.239 344 G C 1.375 176.261 174.900 -0.023 0.000 0.982 344 G CA 0.360 45.450 45.100 -0.017 0.000 0.650 344 G HN 2.355 nan 8.290 nan 0.000 0.527 345 G N -1.160 107.618 108.800 -0.037 0.000 2.877 345 G HA2 0.457 4.357 3.960 -0.100 0.000 0.279 345 G HA3 0.457 4.357 3.960 -0.100 0.000 0.279 345 G C 1.344 176.222 174.900 -0.038 0.000 1.431 345 G CA 1.155 46.230 45.100 -0.042 0.000 0.883 345 G HN 2.727 nan 8.290 nan 0.000 0.547 346 G N -1.307 107.471 108.800 -0.036 0.000 2.796 346 G HA2 0.229 4.129 3.960 -0.100 0.000 0.571 346 G HA3 0.229 4.129 3.960 -0.100 0.000 0.571 346 G C -0.144 174.725 174.900 -0.052 0.000 1.370 346 G CA 0.501 45.586 45.100 -0.025 0.000 0.856 346 G HN 1.444 nan 8.290 nan 0.000 0.538 347 E N 0.564 120.748 120.200 -0.027 0.000 2.360 347 E HA 0.444 4.734 4.350 -0.100 0.000 0.269 347 E C 0.023 176.598 176.600 -0.043 0.000 1.022 347 E CA 0.232 56.605 56.400 -0.046 0.000 0.887 347 E CB 0.736 30.455 29.700 0.031 0.000 0.990 347 E HN 0.462 nan 8.360 nan 0.000 0.426 348 K N 2.173 122.531 120.400 -0.070 0.000 2.535 348 K HA 0.174 4.434 4.320 -0.100 0.000 0.250 348 K C -0.241 176.337 176.600 -0.038 0.000 0.948 348 K CA -0.374 55.885 56.287 -0.047 0.000 0.796 348 K CB 1.875 34.339 32.500 -0.061 0.000 1.216 348 K HN 0.416 nan 8.250 nan 0.000 0.432 349 E N 0.827 121.023 120.200 -0.006 0.000 2.472 349 E HA 0.164 4.454 4.350 -0.100 0.000 0.196 349 E C -0.153 176.456 176.600 0.015 0.000 1.033 349 E CA -0.119 56.287 56.400 0.010 0.000 0.886 349 E CB 0.986 30.702 29.700 0.027 0.000 0.944 349 E HN 0.547 nan 8.360 nan 0.000 0.492 350 A N 0.739 123.565 122.820 0.011 0.000 2.605 350 A HA 0.551 4.811 4.320 -0.100 0.000 0.294 350 A C -1.200 176.397 177.584 0.023 0.000 1.062 350 A CA -0.761 51.290 52.037 0.023 0.000 0.682 350 A CB 1.467 20.485 19.000 0.030 0.000 1.278 350 A HN 0.049 nan 8.150 nan 0.000 0.410 351 V N -1.427 118.514 119.914 0.047 0.000 2.971 351 V HA 0.846 4.906 4.120 -0.100 0.000 0.309 351 V C -0.447 175.699 176.094 0.087 0.000 1.130 351 V CA -0.924 61.414 62.300 0.063 0.000 0.964 351 V CB 1.747 33.613 31.823 0.073 0.000 1.029 351 V HN 1.115 nan 8.190 nan 0.000 0.427 352 R N 2.748 123.280 120.500 0.053 0.000 2.294 352 R HA 0.708 4.988 4.340 -0.100 0.000 0.319 352 R C -1.145 175.189 176.300 0.058 0.000 0.984 352 R CA -0.506 55.587 56.100 -0.011 0.000 0.861 352 R CB 1.201 31.472 30.300 -0.049 0.000 1.104 352 R HN 0.863 nan 8.270 nan 0.000 0.451 353 F N 0.869 120.831 119.950 0.020 0.000 2.538 353 F HA 0.731 5.198 4.527 -0.101 0.000 0.325 353 F C 0.035 175.860 175.800 0.042 0.000 1.066 353 F CA -1.378 56.637 58.000 0.025 0.000 0.946 353 F CB 1.298 40.307 39.000 0.016 0.000 1.199 353 F HN 0.468 nan 8.300 nan 0.000 0.473 354 G N 1.019 109.963 108.800 0.240 0.000 2.319 354 G HA2 0.516 4.416 3.960 -0.100 0.000 0.308 354 G HA3 0.516 4.416 3.960 -0.100 0.000 0.308 354 G C -1.328 173.724 174.900 0.253 0.000 1.117 354 G CA -0.469 44.742 45.100 0.184 0.000 0.903 354 G HN 1.056 nan 8.290 nan 0.000 0.436 355 H N 0.794 120.001 119.070 0.229 0.000 2.754 355 H HA 0.612 5.109 4.556 -0.100 0.000 0.352 355 H C -2.196 173.194 175.328 0.103 0.000 1.213 355 H CA -2.450 53.679 56.048 0.135 0.000 1.244 355 H CB 1.016 30.891 29.762 0.188 0.000 1.843 355 H HN 0.136 nan 8.280 nan 0.000 0.587 356 P HA -0.108 nan 4.420 nan 0.000 0.218 356 P C 0.646 178.063 177.300 0.196 0.000 1.146 356 P CA 1.735 64.918 63.100 0.138 0.000 0.813 356 P CB 0.182 31.942 31.700 0.100 0.000 0.778 357 S N -2.079 113.790 115.700 0.282 0.000 2.556 357 S HA 0.440 4.850 4.470 -0.100 0.000 0.216 357 S C 1.004 175.588 174.600 -0.027 0.000 0.970 357 S CA 0.513 58.814 58.200 0.169 0.000 0.912 357 S CB 0.200 63.543 63.200 0.238 0.000 0.790 357 S HN 0.362 nan 8.310 nan 0.000 0.504 358 G N 1.135 109.740 108.800 -0.325 0.000 2.295 358 G HA2 0.130 4.030 3.960 -0.100 0.000 0.155 358 G HA3 0.130 4.030 3.960 -0.100 0.000 0.155 358 G C -0.527 173.929 174.900 -0.739 0.000 1.307 358 G CA -0.196 44.662 45.100 -0.404 0.000 1.140 358 G HN 0.542 nan 8.290 nan 0.000 0.470 359 T N -1.980 112.266 114.554 -0.513 0.000 2.916 359 T HA 0.807 5.097 4.350 -0.100 0.000 0.292 359 T C -1.356 173.169 174.700 -0.292 0.000 1.064 359 T CA -0.502 61.339 62.100 -0.432 0.000 1.011 359 T CB 2.210 70.917 68.868 -0.269 0.000 1.152 359 T HN 1.816 nan 8.240 nan 0.000 0.510 360 L N 0.522 121.447 121.223 -0.497 0.000 2.493 360 L HA 0.630 4.910 4.340 -0.100 0.000 0.265 360 L C -0.708 175.892 176.870 -0.450 0.000 0.954 360 L CA -0.652 53.921 54.840 -0.445 0.000 0.844 360 L CB 2.208 43.958 42.059 -0.515 0.000 1.302 360 L HN 0.932 nan 8.230 nan 0.000 0.405 361 R N 3.729 124.133 120.500 -0.161 0.000 2.346 361 R HA 0.837 5.118 4.340 -0.100 0.000 0.311 361 R C -1.692 174.628 176.300 0.033 0.000 0.983 361 R CA -0.507 55.562 56.100 -0.050 0.000 0.880 361 R CB 1.395 31.689 30.300 -0.010 0.000 1.100 361 R HN 0.552 nan 8.270 nan 0.000 0.453 362 V N 2.919 122.884 119.914 0.086 0.000 2.656 362 V HA 0.553 4.614 4.120 -0.100 0.000 0.307 362 V C 0.290 176.433 176.094 0.080 0.000 1.051 362 V CA -0.885 61.480 62.300 0.108 0.000 0.893 362 V CB 1.957 33.873 31.823 0.155 0.000 0.999 362 V HN 0.942 nan 8.190 nan 0.000 0.426 363 G N 2.249 111.094 108.800 0.075 0.000 2.379 363 G HA2 0.745 4.645 3.960 -0.100 0.000 0.327 363 G HA3 0.745 4.645 3.960 -0.100 0.000 0.327 363 G C -0.603 174.331 174.900 0.058 0.000 1.145 363 G CA -0.268 44.868 45.100 0.060 0.000 0.905 363 G HN 1.306 nan 8.290 nan 0.000 0.466 364 A N 2.186 125.031 122.820 0.041 0.000 2.509 364 A HA 0.569 4.829 4.320 -0.100 0.000 0.282 364 A C -0.568 177.035 177.584 0.032 0.000 1.054 364 A CA -0.554 51.505 52.037 0.038 0.000 0.820 364 A CB 1.271 20.281 19.000 0.016 0.000 1.333 364 A HN 0.674 nan 8.150 nan 0.000 0.409 365 Q N 2.006 121.837 119.800 0.053 0.000 2.274 365 Q HA 0.665 4.945 4.340 -0.100 0.000 0.256 365 Q C -0.155 175.903 176.000 0.098 0.000 0.927 365 Q CA -0.284 55.559 55.803 0.066 0.000 0.939 365 Q CB 1.316 30.098 28.738 0.073 0.000 1.201 365 Q HN 1.029 nan 8.270 nan 0.000 0.426 366 A N 3.530 126.423 122.820 0.122 0.000 2.312 366 A HA 0.692 4.952 4.320 -0.100 0.000 0.328 366 A C -1.047 176.798 177.584 0.434 0.000 1.158 366 A CA -0.561 51.627 52.037 0.250 0.000 0.821 366 A CB 1.499 20.589 19.000 0.149 0.000 1.170 366 A HN 0.556 nan 8.150 nan 0.000 0.490 367 V N 1.858 122.032 119.914 0.434 0.000 2.588 367 V HA 0.426 4.486 4.120 -0.100 0.000 0.304 367 V C -0.194 175.911 176.094 0.019 0.000 1.042 367 V CA -0.532 61.918 62.300 0.250 0.000 0.877 367 V CB 1.589 33.482 31.823 0.115 0.000 0.996 367 V HN 0.990 nan 8.190 nan 0.000 0.425 368 Q N 2.650 122.192 119.800 -0.429 0.000 2.271 368 Q HA 0.718 4.998 4.340 -0.100 0.000 0.258 368 Q C -0.524 175.229 176.000 -0.412 0.000 0.936 368 Q CA -0.173 55.116 55.803 -0.856 0.000 0.909 368 Q CB 1.742 29.464 28.738 -1.694 0.000 1.253 368 Q HN 0.961 nan 8.270 nan 0.000 0.440 369 E N 1.402 121.415 120.200 -0.313 0.000 2.291 369 E HA 0.437 4.728 4.350 -0.100 0.000 0.276 369 E C -0.154 176.353 176.600 -0.155 0.000 0.896 369 E CA -0.121 56.170 56.400 -0.182 0.000 0.774 369 E CB 0.614 nan 29.700 nan 0.000 1.227 369 E HN 1.136 nan 8.360 nan 0.000 0.413 370 N N 0.011 118.634 118.700 -0.128 0.000 2.738 370 N HA 0.189 4.869 4.740 -0.100 0.000 0.249 370 N C 1.996 177.442 175.510 -0.106 0.000 1.047 370 N CA 1.818 54.812 53.050 -0.093 0.000 0.707 370 N CB -1.943 36.508 38.487 -0.059 0.000 0.937 370 N HN 2.434 nan 8.380 nan 0.000 0.545 371 G N -3.935 104.770 108.800 -0.157 0.000 2.189 371 G HA2 0.329 4.229 3.960 -0.100 0.000 0.267 371 G HA3 0.329 4.229 3.960 -0.100 0.000 0.267 371 G C 0.173 174.974 174.900 -0.165 0.000 0.975 371 G CA 1.887 46.898 45.100 -0.149 0.000 0.644 371 G HN 2.480 nan 8.290 nan 0.000 0.537 372 E N -0.786 119.293 120.200 -0.202 0.000 2.212 372 E HA 0.626 4.916 4.350 -0.100 0.000 0.268 372 E C -0.581 175.896 176.600 -0.204 0.000 0.902 372 E CA -0.822 55.515 56.400 -0.105 0.000 0.779 372 E CB 0.876 30.571 29.700 -0.008 0.000 1.172 372 E HN 0.629 nan 8.360 nan 0.000 0.409 373 W N 1.210 122.557 121.300 0.079 0.000 2.469 373 W HA 0.556 5.156 4.660 -0.100 0.000 0.320 373 W C 0.555 177.120 176.519 0.076 0.000 1.086 373 W CA -0.118 57.275 57.345 0.080 0.000 1.211 373 W CB 2.350 31.873 29.460 0.104 0.000 1.298 373 W HN 0.743 nan 8.180 nan 0.000 0.525 374 T N -0.959 113.782 114.554 0.312 0.000 2.900 374 T HA 0.756 5.046 4.350 -0.100 0.000 0.295 374 T C -1.418 173.393 174.700 0.185 0.000 1.044 374 T CA -0.932 61.285 62.100 0.195 0.000 0.995 374 T CB 1.580 70.520 68.868 0.120 0.000 1.072 374 T HN 0.140 nan 8.240 nan 0.000 0.473 375 V N 3.669 123.660 119.914 0.127 0.000 2.409 375 V HA 0.356 4.416 4.120 -0.100 0.000 0.290 375 V C 1.152 177.299 176.094 0.088 0.000 1.017 375 V CA -0.779 61.583 62.300 0.104 0.000 0.841 375 V CB 1.072 32.938 31.823 0.072 0.000 1.003 375 V HN 0.984 nan 8.190 nan 0.000 0.426 376 I N 3.393 124.017 120.570 0.089 0.000 2.315 376 I HA -0.055 4.055 4.170 -0.100 0.000 0.248 376 I C 1.020 177.191 176.117 0.090 0.000 1.117 376 I CA 1.341 62.691 61.300 0.083 0.000 1.404 376 I CB 0.062 38.107 38.000 0.076 0.000 1.071 376 I HN 0.692 nan 8.210 nan 0.000 0.419 377 K N 0.222 120.679 120.400 0.094 0.000 2.587 377 K HA 0.715 4.975 4.320 -0.100 0.000 0.276 377 K C -1.537 175.133 176.600 0.116 0.000 0.956 377 K CA -0.916 55.440 56.287 0.115 0.000 0.857 377 K CB 1.849 34.418 32.500 0.115 0.000 1.431 377 K HN -0.157 nan 8.250 nan 0.000 0.420 378 A N 2.968 125.881 122.820 0.155 0.000 2.330 378 A HA 0.765 5.025 4.320 -0.100 0.000 0.327 378 A C -0.301 177.424 177.584 0.234 0.000 1.155 378 A CA -0.997 51.123 52.037 0.139 0.000 0.803 378 A CB 0.355 19.390 19.000 0.058 0.000 1.208 378 A HN 0.798 nan 8.150 nan 0.000 0.477 379 I N 0.208 120.885 120.570 0.179 0.000 2.689 379 I HA 0.909 5.020 4.170 -0.100 0.000 0.299 379 I C -0.597 175.625 176.117 0.174 0.000 1.059 379 I CA -1.087 60.331 61.300 0.197 0.000 1.055 379 I CB 2.160 40.240 38.000 0.133 0.000 1.243 379 I HN 0.891 nan 8.210 nan 0.000 0.425 380 M N 2.494 122.208 119.600 0.191 0.000 2.732 380 M HA 0.571 4.991 4.480 -0.100 0.000 0.272 380 M C -1.784 174.592 176.300 0.127 0.000 1.203 380 M CA -0.542 54.851 55.300 0.156 0.000 0.841 380 M CB 2.113 34.816 32.600 0.171 0.000 1.685 380 M HN 0.502 nan 8.290 nan 0.000 0.492 381 S N 0.413 116.178 115.700 0.109 0.000 2.501 381 S HA 0.850 5.260 4.470 -0.100 0.000 0.301 381 S C -0.663 174.016 174.600 0.132 0.000 1.096 381 S CA -0.648 57.568 58.200 0.028 0.000 1.063 381 S CB 1.896 65.001 63.200 -0.157 0.000 1.042 381 S HN 0.634 nan 8.310 nan 0.000 0.494 382 R N 0.700 121.240 120.500 0.067 0.000 3.150 382 R HA 0.806 5.086 4.340 -0.100 0.000 0.236 382 R C -0.837 175.534 176.300 0.118 0.000 1.469 382 R CA -0.519 55.660 56.100 0.131 0.000 1.045 382 R CB 1.355 31.704 30.300 0.082 0.000 1.481 382 R HN 0.819 nan 8.270 nan 0.000 0.506 383 S N -1.137 114.635 115.700 0.121 0.000 2.615 383 S HA 0.900 5.310 4.470 -0.100 0.000 0.269 383 S C -1.662 172.969 174.600 0.051 0.000 1.161 383 S CA -0.380 57.877 58.200 0.094 0.000 0.817 383 S CB 1.820 65.127 63.200 0.178 0.000 1.131 383 S HN 0.784 nan 8.310 nan 0.000 0.467 384 A N 0.903 123.734 122.820 0.018 0.000 2.604 384 A HA 0.965 5.225 4.320 -0.100 0.000 0.295 384 A C -0.952 176.609 177.584 -0.038 0.000 1.067 384 A CA -1.029 50.995 52.037 -0.022 0.000 0.683 384 A CB 1.518 20.482 19.000 -0.059 0.000 1.281 384 A HN 1.437 nan 8.150 nan 0.000 0.407 385 R N 0.184 120.645 120.500 -0.065 0.000 2.663 385 R HA 0.687 4.967 4.340 -0.100 0.000 0.267 385 R C -1.737 174.498 176.300 -0.109 0.000 1.038 385 R CA -0.829 55.228 56.100 -0.071 0.000 0.886 385 R CB 1.207 31.488 30.300 -0.030 0.000 1.249 385 R HN 0.411 nan 8.270 nan 0.000 0.463 386 V N 3.582 123.435 119.914 -0.102 0.000 2.555 386 V HA 0.087 4.147 4.120 -0.100 0.000 0.286 386 V C 1.197 177.257 176.094 -0.058 0.000 1.044 386 V CA -0.054 62.187 62.300 -0.099 0.000 1.026 386 V CB 1.016 32.787 31.823 -0.086 0.000 0.981 386 V HN 0.684 nan 8.190 nan 0.000 0.480 387 L N 3.769 124.965 121.223 -0.045 0.000 2.286 387 L HA 0.387 4.667 4.340 -0.100 0.000 0.203 387 L C 0.630 177.556 176.870 0.095 0.000 1.068 387 L CA 0.758 55.611 54.840 0.023 0.000 0.811 387 L CB 0.159 42.225 42.059 0.011 0.000 0.989 387 L HN 0.546 nan 8.230 nan 0.000 0.467 388 M N 0.069 119.752 119.600 0.139 0.000 2.413 388 M HA 0.297 4.717 4.480 -0.100 0.000 0.287 388 M C -1.929 174.422 176.300 0.085 0.000 1.186 388 M CA -0.407 54.965 55.300 0.120 0.000 0.927 388 M CB 2.905 35.597 32.600 0.154 0.000 1.715 388 M HN 0.064 nan 8.290 nan 0.000 0.478 389 E N 2.957 123.178 120.200 0.035 0.000 2.292 389 E HA 0.849 5.139 4.350 -0.100 0.000 0.272 389 E C -0.576 176.009 176.600 -0.024 0.000 0.881 389 E CA -0.671 55.724 56.400 -0.009 0.000 0.754 389 E CB 2.619 32.293 29.700 -0.042 0.000 1.201 389 E HN 0.861 nan 8.360 nan 0.000 0.425 390 G N 2.221 110.960 108.800 -0.102 0.000 2.341 390 G HA2 0.119 4.019 3.960 -0.100 0.000 0.059 390 G HA3 0.119 4.019 3.960 -0.100 0.000 0.059 390 G C -1.576 173.071 174.900 -0.422 0.000 0.897 390 G CA -0.642 44.376 45.100 -0.136 0.000 1.142 390 G HN 0.395 nan 8.290 nan 0.000 0.433 391 F N 1.041 121.027 119.950 0.061 0.000 2.561 391 F HA 0.614 5.081 4.527 -0.101 0.000 0.313 391 F C 0.539 176.383 175.800 0.073 0.000 1.126 391 F CA -0.879 57.170 58.000 0.081 0.000 0.918 391 F CB 2.381 41.424 39.000 0.072 0.000 1.199 391 F HN 0.456 nan 8.300 nan 0.000 0.444 392 V N 0.717 120.778 119.914 0.246 0.000 2.863 392 V HA 0.703 4.763 4.120 -0.100 0.000 0.307 392 V C -0.308 175.907 176.094 0.201 0.000 1.061 392 V CA -0.874 61.539 62.300 0.188 0.000 1.024 392 V CB 1.592 33.524 31.823 0.181 0.000 1.049 392 V HN 0.806 nan 8.190 nan 0.000 0.471 393 R N 1.479 122.061 120.500 0.135 0.000 2.686 393 R HA 0.855 5.135 4.340 -0.100 0.000 0.286 393 R C -1.202 175.150 176.300 0.087 0.000 0.969 393 R CA -0.626 55.539 56.100 0.109 0.000 0.898 393 R CB 2.289 32.635 30.300 0.077 0.000 1.183 393 R HN 0.950 nan 8.270 nan 0.000 0.456 394 V N -0.650 119.312 119.914 0.079 0.000 3.114 394 V HA 0.606 4.666 4.120 -0.100 0.000 0.308 394 V C -2.805 173.322 176.094 0.054 0.000 1.168 394 V CA -3.011 59.326 62.300 0.062 0.000 1.015 394 V CB 2.173 34.033 31.823 0.061 0.000 1.050 394 V HN 0.522 nan 8.190 nan 0.000 0.433 395 P HA 0.111 nan 4.420 nan 0.000 0.268 395 P C -0.646 176.686 177.300 0.054 0.000 1.208 395 P CA -0.103 63.030 63.100 0.056 0.000 0.777 395 P CB 0.310 32.048 31.700 0.062 0.000 0.875 396 K N 3.801 124.234 120.400 0.055 0.000 2.453 396 K HA 0.065 4.325 4.320 -0.100 0.000 0.280 396 K C -1.740 174.883 176.600 0.039 0.000 1.045 396 K CA -0.936 55.378 56.287 0.044 0.000 1.059 396 K CB -0.665 31.859 32.500 0.041 0.000 0.901 396 K HN 0.317 nan 8.250 nan 0.000 0.475 397 P HA 0.000 nan 4.420 nan 0.000 0.216 397 P CA 0.000 63.113 63.100 0.022 0.000 0.800 397 P CB 0.000 31.707 31.700 0.013 0.000 0.726