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 3mdd_1_B DATA FIRST_RESID 11 DATA SEQUENCE GFSFELTEQQ KEFQATARKF AREEIIPVAA EYDRTGEYPV PLLKRAWELG DATA SEQUENCE LMNTHIPESF GGLGLGIIDS CLITEELAYG CTGVQTAIEA NTLGQVPLII DATA SEQUENCE GGNYQQQKKY LGRMTEEPLM CAYCVTEPGA GSDVAGIKTK AEKKGDEYII DATA SEQUENCE NGQKMWITNG GKANWYFLLA RSDPDPKAPA SKAFTGFIVE ADTPGVQIGR DATA SEQUENCE KEINMGQRCS DTRGIVFEDV RVPKENVLTG EGAGFKIAMG TFDKTRPPVA DATA SEQUENCE AGAVGLAQRA LDEATKYALE RKTFGKLLAE HQGISFLLAD MAMKVELARL DATA SEQUENCE SYQRAAWEID SGRRNTYYAS IAKAYAADIA NQLATDAVQV FGGNGFNTEY DATA SEQUENCE PVEKLMRDAK IYQIYEGTAQ IQRIIIAREH IGRYK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 11 G C 0.000 174.733 174.900 -0.279 0.000 0.946 11 G CA 0.000 45.024 45.100 -0.127 0.000 0.502 12 F N 0.764 120.627 119.950 -0.145 0.000 2.410 12 F HA 0.728 5.266 4.527 0.019 0.000 0.334 12 F C 1.053 176.708 175.800 -0.241 0.000 1.134 12 F CA 0.214 58.060 58.000 -0.256 0.000 1.227 12 F CB 2.055 40.992 39.000 -0.105 0.000 1.194 12 F HN 0.462 nan 8.300 nan 0.000 0.571 13 S N 1.883 117.395 115.700 -0.312 0.000 2.563 13 S HA 0.512 4.994 4.470 0.020 0.000 0.279 13 S C -0.984 173.308 174.600 -0.514 0.000 1.155 13 S CA -0.580 57.485 58.200 -0.226 0.000 0.928 13 S CB 0.182 63.286 63.200 -0.161 0.000 1.107 13 S HN 0.419 nan 8.310 nan 0.000 0.462 14 F N 1.351 121.285 119.950 -0.027 0.000 2.791 14 F HA 0.462 5.000 4.527 0.019 0.000 0.316 14 F C 0.458 176.249 175.800 -0.015 0.000 1.134 14 F CA -0.491 57.490 58.000 -0.033 0.000 1.222 14 F CB 0.821 39.799 39.000 -0.037 0.000 1.034 14 F HN 0.457 nan 8.300 nan 0.000 0.516 15 E N 1.423 121.681 120.200 0.096 0.000 2.174 15 E HA 0.483 4.845 4.350 0.020 0.000 0.282 15 E C -0.726 175.904 176.600 0.051 0.000 0.992 15 E CA -0.396 56.046 56.400 0.070 0.000 0.803 15 E CB 0.852 30.582 29.700 0.049 0.000 1.090 15 E HN 0.052 nan 8.360 nan 0.000 0.396 16 L N 2.948 124.207 121.223 0.061 0.000 2.436 16 L HA 0.287 4.639 4.340 0.020 0.000 0.265 16 L C 0.848 177.748 176.870 0.050 0.000 1.168 16 L CA 0.106 54.986 54.840 0.066 0.000 0.815 16 L CB 0.847 42.951 42.059 0.075 0.000 1.109 16 L HN 0.702 nan 8.230 nan 0.000 0.462 17 T N -1.817 112.771 114.554 0.057 0.000 2.788 17 T HA 0.179 4.541 4.350 0.020 0.000 0.287 17 T C 0.910 175.620 174.700 0.015 0.000 1.007 17 T CA -0.460 61.662 62.100 0.038 0.000 1.005 17 T CB 0.545 69.443 68.868 0.050 0.000 1.012 17 T HN 0.626 nan 8.240 nan 0.000 0.530 18 E N -0.322 119.873 120.200 -0.008 0.000 2.204 18 E HA -0.131 4.231 4.350 0.020 0.000 0.194 18 E C 2.262 178.807 176.600 -0.092 0.000 0.989 18 E CA 0.865 57.242 56.400 -0.038 0.000 0.824 18 E CB -0.048 29.629 29.700 -0.039 0.000 0.756 18 E HN 0.781 nan 8.360 nan 0.000 0.477 19 Q N 0.464 120.202 119.800 -0.104 0.000 2.123 19 Q HA -0.190 4.162 4.340 0.020 0.000 0.199 19 Q C 2.017 177.823 176.000 -0.324 0.000 0.966 19 Q CA 1.149 56.799 55.803 -0.256 0.000 0.845 19 Q CB 0.166 28.815 28.738 -0.148 0.000 0.907 19 Q HN 0.317 nan 8.270 nan 0.000 0.439 20 Q N 0.101 119.901 119.800 0.000 0.000 2.079 20 Q HA -0.156 4.196 4.340 0.020 0.000 0.200 20 Q C 1.966 178.025 176.000 0.098 0.000 0.974 20 Q CA 1.354 57.273 55.803 0.193 0.000 0.840 20 Q CB 0.103 28.954 28.738 0.188 0.000 0.898 20 Q HN 0.211 nan 8.270 nan 0.000 0.430 21 K N 0.677 121.087 120.400 0.017 0.000 2.103 21 K HA -0.189 4.143 4.320 0.020 0.000 0.207 21 K C 1.858 178.445 176.600 -0.022 0.000 1.048 21 K CA 1.640 57.931 56.287 0.008 0.000 0.930 21 K CB 0.070 32.566 32.500 -0.007 0.000 0.716 21 K HN 0.338 nan 8.250 nan 0.000 0.444 22 E N -0.281 119.843 120.200 -0.126 0.000 2.122 22 E HA -0.098 4.264 4.350 0.020 0.000 0.190 22 E C 1.737 178.285 176.600 -0.087 0.000 0.977 22 E CA 0.644 56.960 56.400 -0.140 0.000 0.820 22 E CB -0.233 29.327 29.700 -0.234 0.000 0.770 22 E HN 0.172 nan 8.360 nan 0.000 0.462 23 F N 2.397 122.354 119.950 0.012 0.000 2.126 23 F HA -0.197 4.342 4.527 0.020 0.000 0.299 23 F C 2.730 178.543 175.800 0.022 0.000 1.096 23 F CA 1.522 59.529 58.000 0.012 0.000 1.255 23 F CB -0.797 38.212 39.000 0.015 0.000 0.997 23 F HN 0.040 nan 8.300 nan 0.000 0.479 24 Q N 0.285 120.213 119.800 0.214 0.000 2.096 24 Q HA -0.216 4.136 4.340 0.020 0.000 0.204 24 Q C 2.332 178.386 176.000 0.090 0.000 0.982 24 Q CA 1.760 57.645 55.803 0.136 0.000 0.850 24 Q CB -0.278 28.526 28.738 0.110 0.000 0.901 24 Q HN 0.391 nan 8.270 nan 0.000 0.422 25 A N -0.153 122.706 122.820 0.065 0.000 1.930 25 A HA -0.142 4.190 4.320 0.020 0.000 0.217 25 A C 2.188 179.810 177.584 0.063 0.000 1.175 25 A CA 1.785 53.848 52.037 0.043 0.000 0.627 25 A CB -0.819 18.192 19.000 0.017 0.000 0.815 25 A HN 0.497 nan 8.150 nan 0.000 0.443 26 T N 0.427 115.028 114.554 0.080 0.000 2.708 26 T HA -0.014 4.348 4.350 0.020 0.000 0.266 26 T C 2.225 177.009 174.700 0.139 0.000 1.037 26 T CA 1.593 63.750 62.100 0.094 0.000 1.146 26 T CB -0.458 68.464 68.868 0.090 0.000 0.865 26 T HN 0.572 nan 8.240 nan 0.000 0.435 27 A N 1.446 124.354 122.820 0.147 0.000 1.930 27 A HA -0.047 4.285 4.320 0.020 0.000 0.217 27 A C 2.300 179.985 177.584 0.168 0.000 1.175 27 A CA 1.603 53.749 52.037 0.181 0.000 0.627 27 A CB -0.531 18.556 19.000 0.145 0.000 0.815 27 A HN 0.412 nan 8.150 nan 0.000 0.443 28 R N -0.160 120.400 120.500 0.100 0.000 2.090 28 R HA -0.086 4.266 4.340 0.020 0.000 0.228 28 R C 2.207 178.534 176.300 0.046 0.000 1.110 28 R CA 1.676 57.798 56.100 0.037 0.000 0.973 28 R CB -0.200 30.094 30.300 -0.009 0.000 0.869 28 R HN 0.541 nan 8.270 nan 0.000 0.440 29 K N -0.402 120.049 120.400 0.085 0.000 2.031 29 K HA -0.158 4.174 4.320 0.020 0.000 0.205 29 K C 1.882 178.561 176.600 0.131 0.000 1.049 29 K CA 1.302 57.643 56.287 0.089 0.000 0.939 29 K CB -0.279 32.276 32.500 0.091 0.000 0.717 29 K HN 0.129 nan 8.250 nan 0.000 0.438 30 F N 1.570 121.539 119.950 0.032 0.000 2.102 30 F HA -0.105 4.433 4.527 0.019 0.000 0.298 30 F C 1.996 177.823 175.800 0.046 0.000 1.105 30 F CA 1.551 59.574 58.000 0.038 0.000 1.239 30 F CB -0.736 38.287 39.000 0.038 0.000 0.991 30 F HN 0.107 nan 8.300 nan 0.000 0.474 31 A N 1.136 123.906 122.820 -0.083 0.000 1.883 31 A HA -0.189 4.143 4.320 0.020 0.000 0.217 31 A C 2.266 179.791 177.584 -0.099 0.000 1.186 31 A CA 1.908 53.853 52.037 -0.154 0.000 0.624 31 A CB -0.603 18.423 19.000 0.042 0.000 0.822 31 A HN 0.497 nan 8.150 nan 0.000 0.444 32 R N -0.688 119.802 120.500 -0.018 0.000 2.280 32 R HA 0.127 4.478 4.340 0.020 0.000 0.195 32 R C 1.103 177.402 176.300 -0.002 0.000 0.935 32 R CA 0.797 56.914 56.100 0.028 0.000 1.033 32 R CB -0.032 30.291 30.300 0.039 0.000 0.964 32 R HN 0.651 nan 8.270 nan 0.000 0.489 33 E N 0.469 120.655 120.200 -0.024 0.000 2.431 33 E HA 0.024 4.386 4.350 0.020 0.000 0.200 33 E C 1.082 177.660 176.600 -0.037 0.000 0.995 33 E CA 0.313 56.708 56.400 -0.007 0.000 0.915 33 E CB 0.588 30.307 29.700 0.031 0.000 0.930 33 E HN 0.335 nan 8.360 nan 0.000 0.496 34 E N -0.033 120.082 120.200 -0.140 0.000 2.444 34 E HA 0.106 4.468 4.350 0.020 0.000 0.203 34 E C 2.050 178.508 176.600 -0.237 0.000 0.847 34 E CA -0.018 56.274 56.400 -0.180 0.000 1.142 34 E CB 0.356 29.922 29.700 -0.223 0.000 1.125 34 E HN 0.081 nan 8.360 nan 0.000 0.521 35 I N 1.935 122.266 120.570 -0.398 0.000 2.110 35 I HA -0.245 3.937 4.170 0.020 0.000 0.236 35 I C 2.587 178.641 176.117 -0.104 0.000 1.068 35 I CA 1.125 62.264 61.300 -0.268 0.000 1.333 35 I CB -0.354 37.458 38.000 -0.315 0.000 1.054 35 I HN 0.038 nan 8.210 nan 0.000 0.402 36 I N 1.002 121.525 120.570 -0.078 0.000 2.121 36 I HA -0.290 3.892 4.170 0.020 0.000 0.243 36 I C -0.332 175.775 176.117 -0.016 0.000 1.047 36 I CA 1.995 63.280 61.300 -0.025 0.000 1.308 36 I CB -1.874 36.136 38.000 0.017 0.000 1.015 36 I HN 0.226 nan 8.210 nan 0.000 0.410 37 P HA -0.125 nan 4.420 nan 0.000 0.221 37 P C 1.400 178.698 177.300 -0.004 0.000 1.145 37 P CA 1.153 64.248 63.100 -0.008 0.000 0.795 37 P CB 0.129 31.825 31.700 -0.005 0.000 0.775 38 V N -2.083 117.843 119.914 0.022 0.000 3.502 38 V HA 0.334 4.465 4.120 0.020 0.000 0.288 38 V C 1.875 178.044 176.094 0.126 0.000 1.461 38 V CA 0.851 63.183 62.300 0.053 0.000 1.029 38 V CB -0.422 31.468 31.823 0.111 0.000 0.843 38 V HN -0.015 nan 8.190 nan 0.000 0.438 39 A N 0.601 123.478 122.820 0.095 0.000 1.948 39 A HA -0.146 4.186 4.320 0.020 0.000 0.220 39 A C 2.310 179.934 177.584 0.066 0.000 1.177 39 A CA 2.355 54.448 52.037 0.093 0.000 0.636 39 A CB -0.621 18.384 19.000 0.009 0.000 0.815 39 A HN 0.829 nan 8.150 nan 0.000 0.449 40 A N -0.539 122.286 122.820 0.008 0.000 1.898 40 A HA -0.106 4.226 4.320 0.020 0.000 0.216 40 A C 1.986 179.550 177.584 -0.033 0.000 1.181 40 A CA 2.038 54.060 52.037 -0.025 0.000 0.620 40 A CB -0.434 18.535 19.000 -0.052 0.000 0.819 40 A HN 0.506 nan 8.150 nan 0.000 0.442 41 E N -1.017 119.144 120.200 -0.065 0.000 2.150 41 E HA -0.148 4.214 4.350 0.020 0.000 0.193 41 E C 1.530 178.037 176.600 -0.156 0.000 0.985 41 E CA 1.283 57.601 56.400 -0.137 0.000 0.814 41 E CB -0.462 29.108 29.700 -0.216 0.000 0.752 41 E HN 0.682 nan 8.360 nan 0.000 0.466 42 Y N 0.146 120.425 120.300 -0.034 0.000 2.314 42 Y HA -0.042 4.519 4.550 0.020 0.000 0.293 42 Y C 2.035 177.919 175.900 -0.027 0.000 1.129 42 Y CA 1.580 59.663 58.100 -0.028 0.000 1.201 42 Y CB -0.369 38.069 38.460 -0.037 0.000 0.999 42 Y HN 0.215 nan 8.280 nan 0.000 0.541 43 D N -0.353 120.109 120.400 0.103 0.000 2.144 43 D HA -0.123 4.529 4.640 0.020 0.000 0.200 43 D C 2.034 178.340 176.300 0.010 0.000 0.978 43 D CA 1.140 55.163 54.000 0.039 0.000 0.833 43 D CB 0.111 40.912 40.800 0.002 0.000 0.961 43 D HN 0.136 nan 8.370 nan 0.000 0.470 44 R N -0.620 119.875 120.500 -0.008 0.000 2.062 44 R HA -0.028 4.324 4.340 0.020 0.000 0.229 44 R C 2.554 178.846 176.300 -0.014 0.000 1.128 44 R CA 1.801 57.886 56.100 -0.025 0.000 0.960 44 R CB -0.528 29.746 30.300 -0.044 0.000 0.855 44 R HN 0.355 nan 8.270 nan 0.000 0.432 45 T N -3.457 111.091 114.554 -0.010 0.000 2.937 45 T HA 0.111 4.473 4.350 0.020 0.000 0.260 45 T C 1.664 176.388 174.700 0.041 0.000 1.051 45 T CA 0.995 63.096 62.100 0.002 0.000 1.141 45 T CB 0.233 69.084 68.868 -0.028 0.000 0.879 45 T HN 0.422 nan 8.240 nan 0.000 0.459 46 G N 1.066 109.913 108.800 0.077 0.000 2.195 46 G HA2 -0.264 3.708 3.960 0.020 0.000 0.246 46 G HA3 -0.264 3.708 3.960 0.020 0.000 0.246 46 G C -0.093 174.898 174.900 0.152 0.000 0.984 46 G CA 0.245 45.403 45.100 0.096 0.000 0.633 46 G HN 0.823 nan 8.290 nan 0.000 0.525 47 E N 0.013 120.323 120.200 0.183 0.000 2.568 47 E HA 0.142 4.503 4.350 0.020 0.000 0.262 47 E C -0.131 176.663 176.600 0.323 0.000 0.961 47 E CA -0.543 56.003 56.400 0.243 0.000 0.945 47 E CB 0.120 29.960 29.700 0.234 0.000 0.924 47 E HN 0.293 nan 8.360 nan 0.000 0.467 48 Y N 6.321 126.688 120.300 0.111 0.000 2.465 48 Y HA 0.089 4.650 4.550 0.019 0.000 0.331 48 Y C -1.684 174.216 175.900 0.001 0.000 1.102 48 Y CA -2.226 55.892 58.100 0.029 0.000 1.358 48 Y CB 0.853 39.322 38.460 0.015 0.000 1.213 48 Y HN 0.375 nan 8.280 nan 0.000 0.525 49 P HA -0.033 nan 4.420 nan 0.000 0.218 49 P C 0.972 178.027 177.300 -0.409 0.000 1.793 49 P CA 0.287 62.968 63.100 -0.699 0.000 0.941 49 P CB 0.140 31.174 31.700 -1.110 0.000 1.919 50 V N 1.963 121.771 119.914 -0.177 0.000 2.278 50 V HA -0.191 3.941 4.120 0.020 0.000 0.251 50 V C -0.714 175.366 176.094 -0.023 0.000 1.062 50 V CA 2.355 64.621 62.300 -0.055 0.000 1.038 50 V CB -1.787 30.085 31.823 0.082 0.000 0.646 50 V HN 0.221 nan 8.190 nan 0.000 0.447 51 P HA -0.132 nan 4.420 nan 0.000 0.215 51 P C 1.991 179.343 177.300 0.086 0.000 1.153 51 P CA 1.729 64.871 63.100 0.070 0.000 0.853 51 P CB -0.126 31.645 31.700 0.117 0.000 0.788 52 L N -1.731 119.523 121.223 0.053 0.000 2.072 52 L HA -0.124 4.228 4.340 0.020 0.000 0.205 52 L C 2.490 179.465 176.870 0.175 0.000 1.079 52 L CA 1.170 56.110 54.840 0.168 0.000 0.752 52 L CB -0.875 41.199 42.059 0.025 0.000 0.906 52 L HN -0.046 nan 8.230 nan 0.000 0.436 53 L N -0.217 121.016 121.223 0.017 0.000 2.017 53 L HA -0.255 4.097 4.340 0.020 0.000 0.208 53 L C 2.687 179.595 176.870 0.062 0.000 1.073 53 L CA 1.386 56.231 54.840 0.009 0.000 0.745 53 L CB -0.512 41.488 42.059 -0.098 0.000 0.894 53 L HN 0.222 nan 8.230 nan 0.000 0.432 54 K N 0.079 120.505 120.400 0.044 0.000 2.020 54 K HA -0.286 4.046 4.320 0.020 0.000 0.212 54 K C 2.363 179.043 176.600 0.132 0.000 1.050 54 K CA 1.809 58.134 56.287 0.063 0.000 0.929 54 K CB -0.061 32.461 32.500 0.037 0.000 0.714 54 K HN -0.053 nan 8.250 nan 0.000 0.443 55 R N 0.461 121.015 120.500 0.090 0.000 2.081 55 R HA -0.046 4.306 4.340 0.020 0.000 0.235 55 R C 1.905 178.088 176.300 -0.196 0.000 1.131 55 R CA 1.790 57.901 56.100 0.020 0.000 0.960 55 R CB -0.790 29.582 30.300 0.120 0.000 0.856 55 R HN 0.334 nan 8.270 nan 0.000 0.436 56 A N -0.929 121.746 122.820 -0.241 0.000 1.933 56 A HA -0.182 4.150 4.320 0.020 0.000 0.218 56 A C 2.128 179.636 177.584 -0.126 0.000 1.175 56 A CA 1.407 53.212 52.037 -0.387 0.000 0.628 56 A CB -1.092 17.833 19.000 -0.126 0.000 0.814 56 A HN 0.678 nan 8.150 nan 0.000 0.444 57 W N 0.822 122.033 121.300 -0.147 0.000 2.381 57 W HA -0.129 4.542 4.660 0.019 0.000 0.301 57 W C 1.940 178.411 176.519 -0.080 0.000 1.205 57 W CA 1.856 59.151 57.345 -0.083 0.000 1.285 57 W CB -0.056 29.378 29.460 -0.043 0.000 1.133 57 W HN 0.459 nan 8.180 nan 0.000 0.521 58 E N -0.193 120.063 120.200 0.094 0.000 2.106 58 E HA -0.213 4.148 4.350 0.020 0.000 0.192 58 E C 1.899 178.392 176.600 -0.179 0.000 0.984 58 E CA 1.101 57.467 56.400 -0.057 0.000 0.806 58 E CB -0.449 29.305 29.700 0.090 0.000 0.750 58 E HN 0.118 nan 8.360 nan 0.000 0.458 59 L N -0.355 120.753 121.223 -0.193 0.000 2.552 59 L HA 0.103 4.455 4.340 0.020 0.000 0.227 59 L C 1.210 177.980 176.870 -0.168 0.000 1.146 59 L CA 1.292 56.018 54.840 -0.190 0.000 0.858 59 L CB -0.483 41.398 42.059 -0.297 0.000 0.969 59 L HN 0.259 nan 8.230 nan 0.000 0.451 60 G N -0.383 108.279 108.800 -0.229 0.000 2.225 60 G HA2 -0.277 3.695 3.960 0.020 0.000 0.264 60 G HA3 -0.277 3.695 3.960 0.020 0.000 0.264 60 G C 0.643 175.456 174.900 -0.145 0.000 1.060 60 G CA 0.463 45.434 45.100 -0.215 0.000 0.833 60 G HN 0.375 nan 8.290 nan 0.000 0.498 61 L N -1.270 119.867 121.223 -0.144 0.000 2.818 61 L HA 0.565 4.917 4.340 0.020 0.000 0.243 61 L C 0.976 177.814 176.870 -0.053 0.000 1.185 61 L CA -0.022 54.763 54.840 -0.093 0.000 0.988 61 L CB 0.270 42.273 42.059 -0.094 0.000 1.292 61 L HN 0.418 nan 8.230 nan 0.000 0.519 62 M N -0.355 119.215 119.600 -0.051 0.000 2.619 62 M HA 0.307 4.799 4.480 0.020 0.000 0.297 62 M C -0.269 176.043 176.300 0.020 0.000 1.229 62 M CA -0.296 55.017 55.300 0.020 0.000 0.860 62 M CB 1.967 34.633 32.600 0.110 0.000 1.741 62 M HN 0.119 nan 8.290 nan 0.000 0.462 63 N N -0.351 118.386 118.700 0.063 0.000 2.696 63 N HA -0.203 4.549 4.740 0.020 0.000 0.249 63 N C 0.282 175.822 175.510 0.050 0.000 1.090 63 N CA 0.836 53.935 53.050 0.083 0.000 0.716 63 N CB -1.316 37.252 38.487 0.135 0.000 1.020 63 N HN 0.672 nan 8.380 nan 0.000 0.548 64 T N -1.083 113.478 114.554 0.013 0.000 2.869 64 T HA -0.208 4.154 4.350 0.020 0.000 0.270 64 T C 1.368 176.088 174.700 0.034 0.000 1.082 64 T CA 1.414 63.493 62.100 -0.035 0.000 1.123 64 T CB -0.223 68.593 68.868 -0.086 0.000 0.856 64 T HN 0.483 nan 8.240 nan 0.000 0.499 65 H N -0.178 118.874 119.070 -0.030 0.000 2.563 65 H HA 0.355 4.923 4.556 0.020 0.000 0.264 65 H C 0.433 175.780 175.328 0.031 0.000 0.957 65 H CA -0.383 55.658 56.048 -0.011 0.000 1.173 65 H CB -0.238 29.518 29.762 -0.009 0.000 1.420 65 H HN 0.305 nan 8.280 nan 0.000 0.551 66 I N 3.388 123.987 120.570 0.049 0.000 2.662 66 I HA 0.009 4.191 4.170 0.020 0.000 0.285 66 I C -1.989 174.154 176.117 0.044 0.000 1.161 66 I CA -1.544 59.797 61.300 0.067 0.000 1.415 66 I CB 0.581 38.654 38.000 0.121 0.000 1.385 66 I HN 0.106 nan 8.210 nan 0.000 0.552 67 P HA 0.003 nan 4.420 nan 0.000 0.267 67 P C 0.295 177.594 177.300 -0.002 0.000 1.200 67 P CA 0.010 63.130 63.100 0.034 0.000 0.772 67 P CB 0.531 32.287 31.700 0.093 0.000 0.855 68 E N 1.042 121.200 120.200 -0.070 0.000 2.118 68 E HA -0.192 4.169 4.350 0.020 0.000 0.195 68 E C 1.818 178.331 176.600 -0.146 0.000 0.992 68 E CA 1.796 58.150 56.400 -0.076 0.000 0.804 68 E CB -0.323 29.338 29.700 -0.065 0.000 0.741 68 E HN 0.535 nan 8.360 nan 0.000 0.458 69 S N 0.870 116.383 115.700 -0.312 0.000 2.387 69 S HA -0.173 4.308 4.470 0.020 0.000 0.230 69 S C 1.437 175.755 174.600 -0.470 0.000 1.035 69 S CA 1.049 58.972 58.200 -0.460 0.000 1.014 69 S CB -0.463 62.336 63.200 -0.670 0.000 0.836 69 S HN 0.185 nan 8.310 nan 0.000 0.466 70 F N 2.132 122.075 119.950 -0.013 0.000 2.664 70 F HA 0.503 5.041 4.527 0.020 0.000 0.301 70 F C 1.879 177.676 175.800 -0.005 0.000 1.126 70 F CA -0.664 57.315 58.000 -0.035 0.000 1.373 70 F CB -0.628 38.333 39.000 -0.065 0.000 1.042 70 F HN 0.365 nan 8.300 nan 0.000 0.535 71 G N -0.059 108.786 108.800 0.074 0.000 2.159 71 G HA2 -0.200 3.772 3.960 0.020 0.000 0.256 71 G HA3 -0.200 3.772 3.960 0.020 0.000 0.256 71 G C 0.795 175.719 174.900 0.040 0.000 0.977 71 G CA -0.155 44.976 45.100 0.052 0.000 0.652 71 G HN 0.789 nan 8.290 nan 0.000 0.531 72 G N -1.257 107.577 108.800 0.056 0.000 2.563 72 G HA2 0.572 4.544 3.960 0.020 0.000 0.283 72 G HA3 0.572 4.544 3.960 0.020 0.000 0.283 72 G C 0.875 175.771 174.900 -0.007 0.000 1.309 72 G CA -0.148 44.971 45.100 0.031 0.000 1.022 72 G HN 0.344 nan 8.290 nan 0.000 0.501 73 L N 0.189 121.398 121.223 -0.022 0.000 2.354 73 L HA 0.271 4.623 4.340 0.020 0.000 0.212 73 L C 2.244 179.099 176.870 -0.025 0.000 1.091 73 L CA 1.219 56.044 54.840 -0.026 0.000 0.828 73 L CB -0.781 41.240 42.059 -0.063 0.000 0.973 73 L HN 1.026 nan 8.230 nan 0.000 0.461 74 G N 0.562 109.339 108.800 -0.039 0.000 2.314 74 G HA2 -0.256 3.716 3.960 0.020 0.000 0.292 74 G HA3 -0.256 3.716 3.960 0.020 0.000 0.292 74 G C -0.025 174.853 174.900 -0.037 0.000 1.059 74 G CA 0.019 45.082 45.100 -0.062 0.000 0.982 74 G HN 0.129 nan 8.290 nan 0.000 0.505 75 L N 0.307 121.513 121.223 -0.028 0.000 2.418 75 L HA 0.695 5.047 4.340 0.020 0.000 0.265 75 L C 1.480 178.418 176.870 0.114 0.000 1.143 75 L CA 0.701 55.526 54.840 -0.025 0.000 0.809 75 L CB 0.770 42.722 42.059 -0.179 0.000 1.124 75 L HN 0.324 nan 8.230 nan 0.000 0.456 76 G N 1.575 110.420 108.800 0.074 0.000 2.557 76 G HA2 0.336 4.308 3.960 0.020 0.000 0.292 76 G HA3 0.336 4.308 3.960 0.020 0.000 0.292 76 G C 0.956 175.879 174.900 0.038 0.000 1.237 76 G CA -0.573 44.588 45.100 0.102 0.000 0.978 76 G HN 0.498 nan 8.290 nan 0.000 0.498 77 I N -0.016 120.551 120.570 -0.005 0.000 2.394 77 I HA -0.080 4.102 4.170 0.020 0.000 0.251 77 I C 2.689 178.803 176.117 -0.005 0.000 1.136 77 I CA 0.857 62.120 61.300 -0.062 0.000 1.425 77 I CB -0.900 37.057 38.000 -0.073 0.000 1.079 77 I HN 0.439 nan 8.210 nan 0.000 0.425 78 I N 0.952 121.553 120.570 0.052 0.000 2.179 78 I HA -0.311 3.871 4.170 0.020 0.000 0.242 78 I C 2.234 178.399 176.117 0.081 0.000 1.088 78 I CA 1.455 62.820 61.300 0.109 0.000 1.357 78 I CB -0.435 37.652 38.000 0.145 0.000 1.051 78 I HN 0.218 nan 8.210 nan 0.000 0.409 79 D N 0.652 121.076 120.400 0.040 0.000 2.104 79 D HA -0.154 4.498 4.640 0.020 0.000 0.194 79 D C 2.332 178.596 176.300 -0.059 0.000 0.994 79 D CA 1.419 55.411 54.000 -0.012 0.000 0.830 79 D CB -0.379 40.349 40.800 -0.120 0.000 0.959 79 D HN 0.185 nan 8.370 nan 0.000 0.452 80 S N 0.296 115.949 115.700 -0.078 0.000 2.368 80 S HA -0.196 4.285 4.470 0.020 0.000 0.226 80 S C 2.377 176.921 174.600 -0.094 0.000 1.044 80 S CA 1.182 59.325 58.200 -0.094 0.000 1.062 80 S CB -0.532 62.603 63.200 -0.109 0.000 0.931 80 S HN 0.378 nan 8.310 nan 0.000 0.440 81 C N 0.909 120.143 119.300 -0.109 0.000 2.413 81 C HA -0.053 4.419 4.460 0.020 0.000 0.276 81 C C 2.482 177.399 174.990 -0.121 0.000 1.236 81 C CA 0.412 59.287 59.018 -0.239 0.000 1.735 81 C CB -1.477 26.084 27.740 -0.298 0.000 2.031 81 C HN 0.428 nan 8.230 nan 0.000 0.474 82 L N 0.627 121.871 121.223 0.036 0.000 1.990 82 L HA -0.148 4.204 4.340 0.020 0.000 0.213 82 L C 2.285 179.198 176.870 0.071 0.000 1.072 82 L CA 1.831 56.737 54.840 0.109 0.000 0.755 82 L CB -0.880 41.263 42.059 0.140 0.000 0.889 82 L HN 0.344 nan 8.230 nan 0.000 0.432 83 I N -1.697 118.894 120.570 0.035 0.000 2.163 83 I HA -0.312 3.870 4.170 0.020 0.000 0.240 83 I C 2.260 178.397 176.117 0.034 0.000 1.081 83 I CA 1.525 62.848 61.300 0.038 0.000 1.353 83 I CB -0.690 37.305 38.000 -0.009 0.000 1.054 83 I HN 0.257 nan 8.210 nan 0.000 0.407 84 T N 0.092 114.640 114.554 -0.011 0.000 2.624 84 T HA -0.311 4.051 4.350 0.020 0.000 0.268 84 T C 1.812 176.515 174.700 0.006 0.000 1.041 84 T CA 1.912 64.001 62.100 -0.018 0.000 1.159 84 T CB -0.404 68.411 68.868 -0.088 0.000 0.863 84 T HN 0.414 nan 8.240 nan 0.000 0.434 85 E N 0.171 120.363 120.200 -0.013 0.000 2.160 85 E HA -0.197 4.165 4.350 0.020 0.000 0.195 85 E C 2.170 178.835 176.600 0.108 0.000 0.991 85 E CA 0.937 57.364 56.400 0.045 0.000 0.810 85 E CB 0.098 29.860 29.700 0.103 0.000 0.742 85 E HN 0.394 nan 8.360 nan 0.000 0.466 86 E N 0.177 120.434 120.200 0.095 0.000 2.076 86 E HA -0.126 4.236 4.350 0.020 0.000 0.190 86 E C 2.144 178.828 176.600 0.141 0.000 0.979 86 E CA 0.408 56.867 56.400 0.098 0.000 0.807 86 E CB -0.206 29.539 29.700 0.075 0.000 0.761 86 E HN 0.213 nan 8.360 nan 0.000 0.454 87 L N 1.087 122.388 121.223 0.130 0.000 2.046 87 L HA -0.102 4.250 4.340 0.020 0.000 0.208 87 L C 2.353 179.290 176.870 0.112 0.000 1.077 87 L CA 1.767 56.686 54.840 0.131 0.000 0.747 87 L CB -1.162 40.979 42.059 0.137 0.000 0.896 87 L HN 0.042 nan 8.230 nan 0.000 0.432 88 A N -1.612 121.273 122.820 0.109 0.000 1.908 88 A HA -0.317 4.015 4.320 0.020 0.000 0.218 88 A C 2.325 179.970 177.584 0.101 0.000 1.181 88 A CA 1.765 53.859 52.037 0.095 0.000 0.627 88 A CB -1.121 17.925 19.000 0.077 0.000 0.818 88 A HN 0.507 nan 8.150 nan 0.000 0.445 89 Y N 0.822 121.133 120.300 0.018 0.000 2.151 89 Y HA -0.200 4.362 4.550 0.020 0.000 0.284 89 Y C 2.410 178.309 175.900 -0.000 0.000 1.166 89 Y CA 1.700 59.808 58.100 0.014 0.000 1.163 89 Y CB -0.660 37.814 38.460 0.023 0.000 0.974 89 Y HN 0.244 nan 8.280 nan 0.000 0.511 90 G N -1.408 107.490 108.800 0.164 0.000 2.434 90 G HA2 -0.153 3.819 3.960 0.020 0.000 0.214 90 G HA3 -0.153 3.819 3.960 0.020 0.000 0.214 90 G C -0.265 174.617 174.900 -0.030 0.000 1.202 90 G CA 0.912 46.043 45.100 0.053 0.000 0.788 90 G HN 0.469 nan 8.290 nan 0.000 0.539 91 C N -0.537 118.753 119.300 -0.017 0.000 3.178 91 C HA 0.481 4.953 4.460 0.020 0.000 0.428 91 C C 1.379 176.367 174.990 -0.004 0.000 0.967 91 C CA 0.159 59.159 59.018 -0.029 0.000 1.205 91 C CB 0.703 28.416 27.740 -0.046 0.000 1.584 91 C HN 0.562 nan 8.230 nan 0.000 0.591 92 T N 1.522 116.081 114.554 0.007 0.000 3.067 92 T HA 0.135 4.496 4.350 0.020 0.000 0.261 92 T C 1.689 176.379 174.700 -0.018 0.000 1.110 92 T CA 1.503 63.627 62.100 0.039 0.000 1.113 92 T CB -0.053 68.885 68.868 0.117 0.000 0.917 92 T HN 1.181 nan 8.240 nan 0.000 0.499 93 G N 1.661 110.435 108.800 -0.043 0.000 2.453 93 G HA2 -0.134 3.837 3.960 0.020 0.000 0.215 93 G HA3 -0.134 3.837 3.960 0.020 0.000 0.215 93 G C 1.554 176.414 174.900 -0.068 0.000 1.201 93 G CA 0.940 46.004 45.100 -0.061 0.000 0.784 93 G HN 0.428 nan 8.290 nan 0.000 0.545 94 V N 0.548 120.409 119.914 -0.088 0.000 2.261 94 V HA -0.223 3.909 4.120 0.020 0.000 0.246 94 V C 2.870 178.936 176.094 -0.047 0.000 1.047 94 V CA 2.180 64.409 62.300 -0.119 0.000 1.015 94 V CB -0.472 31.270 31.823 -0.135 0.000 0.642 94 V HN 0.367 nan 8.190 nan 0.000 0.446 95 Q N 0.466 120.266 119.800 -0.000 0.000 2.112 95 Q HA -0.253 4.099 4.340 0.020 0.000 0.206 95 Q C 2.429 178.460 176.000 0.051 0.000 0.987 95 Q CA 2.881 58.710 55.803 0.043 0.000 0.858 95 Q CB -0.594 28.184 28.738 0.067 0.000 0.905 95 Q HN 0.843 nan 8.270 nan 0.000 0.420 96 T N -1.807 112.772 114.554 0.042 0.000 2.881 96 T HA -0.015 4.347 4.350 0.020 0.000 0.270 96 T C 1.890 176.632 174.700 0.071 0.000 1.068 96 T CA 1.426 63.565 62.100 0.064 0.000 1.131 96 T CB -0.388 68.485 68.868 0.008 0.000 0.871 96 T HN 0.320 nan 8.240 nan 0.000 0.479 97 A N 1.764 124.611 122.820 0.045 0.000 1.877 97 A HA 0.088 4.420 4.320 0.020 0.000 0.216 97 A C 2.401 180.025 177.584 0.065 0.000 1.186 97 A CA 1.500 53.579 52.037 0.069 0.000 0.620 97 A CB -0.840 18.149 19.000 -0.018 0.000 0.822 97 A HN 0.600 nan 8.150 nan 0.000 0.443 98 I N -0.698 119.899 120.570 0.044 0.000 2.179 98 I HA -0.262 3.920 4.170 0.020 0.000 0.242 98 I C 2.593 178.741 176.117 0.052 0.000 1.088 98 I CA 1.840 63.170 61.300 0.051 0.000 1.357 98 I CB -0.369 37.664 38.000 0.055 0.000 1.051 98 I HN 0.563 nan 8.210 nan 0.000 0.409 99 E N 1.424 121.658 120.200 0.058 0.000 2.077 99 E HA -0.256 4.106 4.350 0.020 0.000 0.193 99 E C 2.268 178.898 176.600 0.051 0.000 0.989 99 E CA 1.355 57.786 56.400 0.053 0.000 0.800 99 E CB -0.044 29.707 29.700 0.085 0.000 0.746 99 E HN 0.467 nan 8.360 nan 0.000 0.452 100 A N 1.176 124.043 122.820 0.078 0.000 1.892 100 A HA -0.289 4.043 4.320 0.020 0.000 0.218 100 A C 1.954 179.570 177.584 0.054 0.000 1.188 100 A CA 1.990 54.081 52.037 0.090 0.000 0.631 100 A CB -0.917 18.156 19.000 0.121 0.000 0.822 100 A HN 0.313 nan 8.150 nan 0.000 0.447 101 N N -0.471 118.249 118.700 0.032 0.000 2.061 101 N HA -0.125 4.627 4.740 0.020 0.000 0.193 101 N C 1.723 177.244 175.510 0.019 0.000 1.030 101 N CA 2.141 55.188 53.050 -0.005 0.000 0.856 101 N CB -0.733 37.764 38.487 0.017 0.000 1.023 101 N HN 0.492 nan 8.380 nan 0.000 0.424 102 T N 0.631 115.202 114.554 0.028 0.000 2.867 102 T HA -0.028 4.334 4.350 0.020 0.000 0.268 102 T C 1.730 176.425 174.700 -0.007 0.000 1.057 102 T CA 0.450 62.564 62.100 0.023 0.000 1.136 102 T CB -0.184 68.682 68.868 -0.004 0.000 0.874 102 T HN 0.024 nan 8.240 nan 0.000 0.466 103 L N 1.083 122.287 121.223 -0.031 0.000 2.046 103 L HA 0.055 4.406 4.340 0.020 0.000 0.208 103 L C 2.721 179.588 176.870 -0.006 0.000 1.077 103 L CA 1.670 56.435 54.840 -0.125 0.000 0.747 103 L CB -1.184 40.788 42.059 -0.145 0.000 0.896 103 L HN 0.347 nan 8.230 nan 0.000 0.432 104 G N -2.124 106.751 108.800 0.126 0.000 2.430 104 G HA2 -0.180 3.792 3.960 0.020 0.000 0.216 104 G HA3 -0.180 3.792 3.960 0.020 0.000 0.216 104 G C 1.521 176.622 174.900 0.336 0.000 1.146 104 G CA 0.275 45.532 45.100 0.263 0.000 0.793 104 G HN 0.418 nan 8.290 nan 0.000 0.537 105 Q N -0.160 119.783 119.800 0.237 0.000 2.062 105 Q HA 0.029 4.381 4.340 0.020 0.000 0.196 105 Q C 2.816 178.895 176.000 0.132 0.000 0.967 105 Q CA 0.909 56.877 55.803 0.274 0.000 0.832 105 Q CB -0.191 28.681 28.738 0.223 0.000 0.899 105 Q HN 0.302 nan 8.270 nan 0.000 0.442 106 V N 1.955 121.903 119.914 0.058 0.000 2.250 106 V HA -0.267 3.865 4.120 0.020 0.000 0.250 106 V C -0.840 175.207 176.094 -0.079 0.000 1.060 106 V CA 2.369 64.672 62.300 0.005 0.000 1.030 106 V CB -1.717 30.065 31.823 -0.067 0.000 0.643 106 V HN 0.285 nan 8.190 nan 0.000 0.445 107 P HA -0.190 nan 4.420 nan 0.000 0.216 107 P C 1.911 179.108 177.300 -0.172 0.000 1.157 107 P CA 1.421 64.312 63.100 -0.349 0.000 0.880 107 P CB -0.159 30.993 31.700 -0.913 0.000 0.791 108 L N -0.675 120.492 121.223 -0.093 0.000 2.017 108 L HA -0.127 4.224 4.340 0.020 0.000 0.208 108 L C 2.314 179.144 176.870 -0.067 0.000 1.073 108 L CA 1.700 56.497 54.840 -0.072 0.000 0.745 108 L CB -1.425 40.591 42.059 -0.072 0.000 0.894 108 L HN -0.105 nan 8.230 nan 0.000 0.432 109 I N -0.425 120.125 120.570 -0.032 0.000 2.493 109 I HA -0.256 3.926 4.170 0.020 0.000 0.254 109 I C 2.134 178.254 176.117 0.004 0.000 1.160 109 I CA 1.590 62.886 61.300 -0.005 0.000 1.445 109 I CB -0.181 37.844 38.000 0.041 0.000 1.086 109 I HN 0.385 nan 8.210 nan 0.000 0.433 110 I N -3.287 117.273 120.570 -0.017 0.000 3.941 110 I HA 0.348 4.529 4.170 0.020 0.000 0.321 110 I C 1.530 177.630 176.117 -0.030 0.000 1.284 110 I CA 0.566 61.854 61.300 -0.020 0.000 1.226 110 I CB 0.160 38.139 38.000 -0.036 0.000 1.045 110 I HN 0.015 nan 8.210 nan 0.000 0.420 111 G N 0.915 109.690 108.800 -0.040 0.000 3.815 111 G HA2 0.457 4.429 3.960 0.020 0.000 0.265 111 G HA3 0.457 4.429 3.960 0.020 0.000 0.265 111 G C 0.414 175.297 174.900 -0.028 0.000 1.026 111 G CA 0.256 45.336 45.100 -0.033 0.000 0.868 111 G HN 0.459 nan 8.290 nan 0.000 0.476 112 G N 0.604 109.385 108.800 -0.033 0.000 2.434 112 G HA2 0.473 4.445 3.960 0.020 0.000 0.330 112 G HA3 0.473 4.445 3.960 0.020 0.000 0.330 112 G C -0.176 174.721 174.900 -0.005 0.000 1.155 112 G CA -0.628 44.448 45.100 -0.039 0.000 0.917 112 G HN 0.346 nan 8.290 nan 0.000 0.493 113 N N -1.005 117.699 118.700 0.007 0.000 2.413 113 N HA 0.111 4.862 4.740 0.020 0.000 0.266 113 N C 0.872 176.432 175.510 0.084 0.000 1.238 113 N CA -0.836 52.253 53.050 0.066 0.000 0.972 113 N CB 0.700 39.227 38.487 0.068 0.000 1.210 113 N HN 0.480 nan 8.380 nan 0.000 0.547 114 Y N -0.792 119.545 120.300 0.061 0.000 2.165 114 Y HA -0.248 4.314 4.550 0.020 0.000 0.286 114 Y C 2.450 178.391 175.900 0.067 0.000 1.155 114 Y CA 2.069 60.246 58.100 0.128 0.000 1.164 114 Y CB -0.085 38.460 38.460 0.142 0.000 0.978 114 Y HN 0.688 nan 8.280 nan 0.000 0.513 115 Q N 0.511 120.386 119.800 0.126 0.000 2.061 115 Q HA -0.269 4.083 4.340 0.020 0.000 0.204 115 Q C 2.023 177.973 176.000 -0.084 0.000 0.984 115 Q CA 2.339 58.164 55.803 0.037 0.000 0.846 115 Q CB -0.277 28.505 28.738 0.074 0.000 0.902 115 Q HN 0.677 nan 8.270 nan 0.000 0.421 116 Q N -0.202 119.559 119.800 -0.066 0.000 2.046 116 Q HA -0.168 4.184 4.340 0.020 0.000 0.200 116 Q C 2.327 178.214 176.000 -0.188 0.000 0.975 116 Q CA 1.591 57.364 55.803 -0.049 0.000 0.836 116 Q CB -0.028 28.691 28.738 -0.031 0.000 0.896 116 Q HN 0.484 nan 8.270 nan 0.000 0.428 117 Q N 0.736 120.310 119.800 -0.378 0.000 2.020 117 Q HA -0.188 4.164 4.340 0.020 0.000 0.202 117 Q C 2.134 177.570 176.000 -0.940 0.000 0.982 117 Q CA 1.180 56.524 55.803 -0.765 0.000 0.838 117 Q CB -0.240 27.823 28.738 -1.124 0.000 0.899 117 Q HN 0.224 nan 8.270 nan 0.000 0.423 118 K N 1.494 121.407 120.400 -0.811 0.000 2.044 118 K HA -0.253 4.079 4.320 0.020 0.000 0.210 118 K C 2.113 178.545 176.600 -0.279 0.000 1.049 118 K CA 1.742 57.787 56.287 -0.404 0.000 0.927 118 K CB -0.078 32.265 32.500 -0.261 0.000 0.713 118 K HN 0.008 nan 8.250 nan 0.000 0.443 119 K N -0.773 119.425 120.400 -0.337 0.000 2.007 119 K HA -0.149 4.183 4.320 0.020 0.000 0.206 119 K C 2.061 178.339 176.600 -0.538 0.000 1.047 119 K CA 1.461 57.481 56.287 -0.446 0.000 0.937 119 K CB -0.160 31.962 32.500 -0.630 0.000 0.718 119 K HN 0.146 nan 8.250 nan 0.000 0.438 120 Y N 0.353 120.465 120.300 -0.313 0.000 2.314 120 Y HA -0.021 4.541 4.550 0.020 0.000 0.294 120 Y C 1.954 177.784 175.900 -0.117 0.000 1.119 120 Y CA 0.509 58.362 58.100 -0.411 0.000 1.179 120 Y CB -0.055 37.847 38.460 -0.930 0.000 1.025 120 Y HN -0.013 nan 8.280 nan 0.000 0.541 121 L N -0.791 120.394 121.223 -0.064 0.000 2.095 121 L HA 0.019 4.371 4.340 0.020 0.000 0.204 121 L C 2.655 179.572 176.870 0.080 0.000 1.080 121 L CA 1.711 56.567 54.840 0.026 0.000 0.759 121 L CB -1.319 40.620 42.059 -0.200 0.000 0.914 121 L HN 0.221 nan 8.230 nan 0.000 0.439 122 G N 0.524 109.317 108.800 -0.011 0.000 2.469 122 G HA2 -0.309 3.662 3.960 0.020 0.000 0.220 122 G HA3 -0.309 3.662 3.960 0.020 0.000 0.220 122 G C 1.623 176.585 174.900 0.104 0.000 1.136 122 G CA 1.151 46.292 45.100 0.069 0.000 0.759 122 G HN 0.536 nan 8.290 nan 0.000 0.562 123 R N -0.594 119.964 120.500 0.097 0.000 2.297 123 R HA 0.310 4.661 4.340 0.020 0.000 0.197 123 R C 2.091 178.501 176.300 0.183 0.000 0.943 123 R CA 0.403 56.575 56.100 0.119 0.000 1.038 123 R CB -0.196 30.157 30.300 0.087 0.000 0.957 123 R HN 0.193 nan 8.270 nan 0.000 0.484 124 M N 0.760 120.505 119.600 0.242 0.000 2.254 124 M HA 0.006 4.497 4.480 0.020 0.000 0.265 124 M C 1.331 177.882 176.300 0.418 0.000 1.066 124 M CA 1.476 56.944 55.300 0.280 0.000 1.123 124 M CB -0.752 32.020 32.600 0.287 0.000 1.388 124 M HN 0.101 nan 8.290 nan 0.000 0.425 125 T N 0.642 115.399 114.554 0.338 0.000 3.023 125 T HA -0.041 4.321 4.350 0.020 0.000 0.266 125 T C 1.704 176.673 174.700 0.448 0.000 1.093 125 T CA 0.931 63.230 62.100 0.331 0.000 1.129 125 T CB 0.015 68.990 68.868 0.180 0.000 0.899 125 T HN 0.484 nan 8.240 nan 0.000 0.491 126 E N 0.812 121.233 120.200 0.367 0.000 2.086 126 E HA 0.088 4.450 4.350 0.020 0.000 0.190 126 E C 0.565 177.338 176.600 0.288 0.000 0.975 126 E CA 0.675 57.258 56.400 0.306 0.000 0.813 126 E CB 0.339 30.130 29.700 0.152 0.000 0.768 126 E HN 0.547 nan 8.360 nan 0.000 0.457 127 E N 0.150 120.389 120.200 0.064 0.000 2.410 127 E HA 0.242 4.603 4.350 0.020 0.000 0.269 127 E C -2.682 173.354 176.600 -0.939 0.000 0.937 127 E CA -2.411 53.711 56.400 -0.463 0.000 0.793 127 E CB 2.003 31.547 29.700 -0.260 0.000 1.314 127 E HN -0.160 nan 8.360 nan 0.000 0.447 128 P HA 0.144 nan 4.420 nan 0.000 0.231 128 P C -1.068 175.971 177.300 -0.436 0.000 1.811 128 P CA -0.119 62.306 63.100 -1.126 0.000 1.051 128 P CB -0.121 31.047 31.700 -0.886 0.000 1.951 129 L N 2.205 123.263 121.223 -0.274 0.000 2.387 129 L HA 0.541 4.893 4.340 0.020 0.000 0.266 129 L C 0.603 177.417 176.870 -0.092 0.000 1.059 129 L CA -0.165 54.597 54.840 -0.129 0.000 0.801 129 L CB 0.533 42.557 42.059 -0.059 0.000 1.223 129 L HN 0.159 nan 8.230 nan 0.000 0.456 130 M N 1.229 120.757 119.600 -0.120 0.000 2.644 130 M HA 0.612 5.103 4.480 0.020 0.000 0.304 130 M C -0.551 175.549 176.300 -0.332 0.000 1.215 130 M CA -0.560 54.660 55.300 -0.133 0.000 0.871 130 M CB 1.542 34.125 32.600 -0.028 0.000 1.740 130 M HN 0.776 nan 8.290 nan 0.000 0.464 131 C N -0.755 118.318 119.300 -0.380 0.000 3.291 131 C HA 1.064 5.535 4.460 0.020 0.000 0.316 131 C C -0.724 174.107 174.990 -0.264 0.000 1.391 131 C CA -0.740 57.880 59.018 -0.662 0.000 1.394 131 C CB 1.373 28.233 27.740 -1.467 0.000 1.744 131 C HN 1.168 nan 8.230 nan 0.000 0.461 132 A N 0.054 122.813 122.820 -0.102 0.000 2.532 132 A HA 0.837 5.168 4.320 0.020 0.000 0.290 132 A C -1.931 175.883 177.584 0.383 0.000 1.143 132 A CA -0.490 51.677 52.037 0.216 0.000 0.728 132 A CB 1.320 20.549 19.000 0.381 0.000 1.317 132 A HN 1.771 nan 8.150 nan 0.000 0.414 133 Y N 0.465 120.919 120.300 0.257 0.000 2.345 133 Y HA 0.519 5.080 4.550 0.018 0.000 0.331 133 Y C -0.884 175.173 175.900 0.262 0.000 0.959 133 Y CA -0.768 57.529 58.100 0.328 0.000 1.204 133 Y CB 1.162 39.777 38.460 0.259 0.000 1.135 133 Y HN 0.654 nan 8.280 nan 0.000 0.477 134 C N 7.059 126.321 119.300 -0.062 0.000 2.239 134 C HA 0.537 5.009 4.460 0.020 0.000 0.323 134 C C 0.815 175.610 174.990 -0.324 0.000 1.205 134 C CA -0.394 58.527 59.018 -0.161 0.000 1.584 134 C CB -0.531 27.112 27.740 -0.162 0.000 2.201 134 C HN 0.943 nan 8.230 nan 0.000 0.475 135 V N 1.730 121.499 119.914 -0.242 0.000 3.442 135 V HA 0.080 4.212 4.120 0.020 0.000 0.205 135 V C 1.125 177.192 176.094 -0.045 0.000 1.320 135 V CA 0.484 62.671 62.300 -0.187 0.000 1.306 135 V CB -0.732 30.976 31.823 -0.193 0.000 1.267 135 V HN 0.699 nan 8.190 nan 0.000 0.538 136 T N 2.513 117.092 114.554 0.042 0.000 2.939 136 T HA 0.186 4.548 4.350 0.020 0.000 0.319 136 T C -0.222 174.513 174.700 0.059 0.000 1.082 136 T CA 0.850 63.007 62.100 0.096 0.000 1.133 136 T CB 0.240 69.227 68.868 0.197 0.000 1.019 136 T HN 0.439 nan 8.240 nan 0.000 0.548 137 E N 2.506 122.744 120.200 0.062 0.000 2.369 137 E HA 0.254 4.616 4.350 0.020 0.000 0.270 137 E C -1.913 174.705 176.600 0.030 0.000 0.909 137 E CA -2.312 54.103 56.400 0.024 0.000 0.775 137 E CB 1.732 31.447 29.700 0.025 0.000 1.270 137 E HN 0.205 nan 8.360 nan 0.000 0.445 138 P HA -0.156 nan 4.420 nan 0.000 0.218 138 P C 0.940 178.265 177.300 0.041 0.000 1.146 138 P CA 1.282 64.370 63.100 -0.020 0.000 0.813 138 P CB 0.196 31.859 31.700 -0.063 0.000 0.778 139 G N -2.125 106.700 108.800 0.041 0.000 2.887 139 G HA2 0.408 4.380 3.960 0.020 0.000 0.211 139 G HA3 0.408 4.380 3.960 0.020 0.000 0.211 139 G C 0.189 175.129 174.900 0.067 0.000 1.152 139 G CA 0.597 45.729 45.100 0.052 0.000 0.769 139 G HN 0.473 nan 8.290 nan 0.000 0.541 140 A N -1.056 121.810 122.820 0.076 0.000 2.465 140 A HA 0.690 5.022 4.320 0.020 0.000 0.292 140 A C 0.379 178.021 177.584 0.096 0.000 1.041 140 A CA 0.346 52.433 52.037 0.083 0.000 0.718 140 A CB 1.191 20.236 19.000 0.076 0.000 1.266 140 A HN 0.515 nan 8.150 nan 0.000 0.403 141 G N 0.021 108.883 108.800 0.102 0.000 2.682 141 G HA2 0.254 4.225 3.960 0.020 0.000 0.200 141 G HA3 0.254 4.225 3.960 0.020 0.000 0.200 141 G C 1.296 176.244 174.900 0.081 0.000 1.179 141 G CA 1.168 46.334 45.100 0.111 0.000 0.718 141 G HN 0.700 nan 8.290 nan 0.000 0.685 142 S N 0.710 116.450 115.700 0.066 0.000 2.383 142 S HA -0.022 4.460 4.470 0.020 0.000 0.227 142 S C 0.880 175.522 174.600 0.070 0.000 1.026 142 S CA 0.915 59.145 58.200 0.050 0.000 0.981 142 S CB -0.072 63.153 63.200 0.042 0.000 0.818 142 S HN 0.358 nan 8.310 nan 0.000 0.472 143 D N 1.644 122.092 120.400 0.080 0.000 2.522 143 D HA 0.247 4.899 4.640 0.020 0.000 0.218 143 D C 0.873 177.233 176.300 0.100 0.000 1.149 143 D CA -0.164 53.893 54.000 0.096 0.000 0.981 143 D CB 0.328 41.180 40.800 0.087 0.000 1.041 143 D HN -0.081 nan 8.370 nan 0.000 0.518 144 V N 2.853 122.835 119.914 0.113 0.000 2.407 144 V HA -0.212 3.920 4.120 0.020 0.000 0.248 144 V C 2.344 178.451 176.094 0.021 0.000 1.055 144 V CA 1.936 64.278 62.300 0.069 0.000 1.049 144 V CB -0.582 31.291 31.823 0.085 0.000 0.662 144 V HN 0.621 nan 8.190 nan 0.000 0.455 145 A N 0.141 123.055 122.820 0.156 0.000 2.239 145 A HA 0.161 4.492 4.320 0.020 0.000 0.209 145 A C 1.968 179.706 177.584 0.256 0.000 1.171 145 A CA 1.151 53.312 52.037 0.205 0.000 0.768 145 A CB -0.577 18.533 19.000 0.183 0.000 0.790 145 A HN 0.560 nan 8.150 nan 0.000 0.478 146 G N -0.027 108.871 108.800 0.163 0.000 3.277 146 G HA2 0.391 4.363 3.960 0.020 0.000 0.243 146 G HA3 0.391 4.363 3.960 0.020 0.000 0.243 146 G C 0.577 175.560 174.900 0.139 0.000 1.107 146 G CA 0.045 45.232 45.100 0.146 0.000 0.771 146 G HN 0.607 nan 8.290 nan 0.000 0.544 147 I N -2.740 117.916 120.570 0.143 0.000 2.938 147 I HA 0.368 4.550 4.170 0.020 0.000 0.285 147 I C 0.605 176.827 176.117 0.176 0.000 1.182 147 I CA -0.212 61.160 61.300 0.120 0.000 1.388 147 I CB 0.943 38.976 38.000 0.055 0.000 1.390 147 I HN -0.220 nan 8.210 nan 0.000 0.600 148 K N 1.490 121.957 120.400 0.112 0.000 2.477 148 K HA 0.106 4.438 4.320 0.020 0.000 0.208 148 K C 0.216 176.855 176.600 0.065 0.000 1.117 148 K CA 0.123 56.465 56.287 0.092 0.000 1.039 148 K CB 0.732 33.269 32.500 0.062 0.000 0.937 148 K HN 0.881 nan 8.250 nan 0.000 0.570 149 T N 1.544 116.129 114.554 0.051 0.000 2.750 149 T HA 0.129 4.491 4.350 0.020 0.000 0.286 149 T C 0.019 174.727 174.700 0.012 0.000 0.911 149 T CA -0.535 61.572 62.100 0.011 0.000 1.130 149 T CB -0.080 68.760 68.868 -0.047 0.000 0.873 149 T HN 0.125 nan 8.240 nan 0.000 0.536 150 K N 2.658 123.065 120.400 0.013 0.000 2.154 150 K HA 0.673 5.005 4.320 0.020 0.000 0.264 150 K C -0.509 176.095 176.600 0.006 0.000 1.008 150 K CA -0.929 55.372 56.287 0.023 0.000 0.937 150 K CB 1.147 33.659 32.500 0.020 0.000 1.002 150 K HN 0.588 nan 8.250 nan 0.000 0.469 151 A N 2.616 125.469 122.820 0.055 0.000 2.332 151 A HA 0.326 4.658 4.320 0.020 0.000 0.300 151 A C -1.319 176.371 177.584 0.177 0.000 1.153 151 A CA -0.781 51.312 52.037 0.094 0.000 0.764 151 A CB 0.720 19.831 19.000 0.184 0.000 1.174 151 A HN 0.833 nan 8.150 nan 0.000 0.467 152 E N 1.792 122.070 120.200 0.129 0.000 2.165 152 E HA 0.228 4.589 4.350 0.020 0.000 0.266 152 E C -0.624 175.968 176.600 -0.014 0.000 0.889 152 E CA -0.607 55.836 56.400 0.072 0.000 0.756 152 E CB 1.829 31.537 29.700 0.013 0.000 1.131 152 E HN 0.592 nan 8.360 nan 0.000 0.411 153 K N 3.431 123.754 120.400 -0.129 0.000 2.402 153 K HA 0.040 4.372 4.320 0.020 0.000 0.285 153 K C -0.462 175.973 176.600 -0.275 0.000 1.054 153 K CA 0.308 56.295 56.287 -0.501 0.000 1.001 153 K CB 0.413 32.633 32.500 -0.466 0.000 0.946 153 K HN 0.286 nan 8.250 nan 0.000 0.473 154 K N 4.100 124.337 120.400 -0.271 0.000 2.687 154 K HA 0.168 4.500 4.320 0.020 0.000 0.197 154 K C -0.060 176.460 176.600 -0.134 0.000 1.049 154 K CA 0.201 56.400 56.287 -0.147 0.000 1.030 154 K CB 0.727 33.171 32.500 -0.093 0.000 1.261 154 K HN 0.999 nan 8.250 nan 0.000 0.565 155 G N 3.096 111.820 108.800 -0.128 0.000 2.588 155 G HA2 -0.275 3.697 3.960 0.020 0.000 0.273 155 G HA3 -0.275 3.697 3.960 0.020 0.000 0.273 155 G C -0.117 174.719 174.900 -0.106 0.000 1.211 155 G CA 0.184 45.230 45.100 -0.090 0.000 0.958 155 G HN 0.585 nan 8.290 nan 0.000 0.543 156 D N 2.878 123.238 120.400 -0.067 0.000 2.615 156 D HA 0.480 5.132 4.640 0.020 0.000 0.236 156 D C 0.472 176.766 176.300 -0.010 0.000 1.233 156 D CA 0.386 54.367 54.000 -0.032 0.000 0.829 156 D CB 0.436 41.237 40.800 0.001 0.000 1.024 156 D HN 0.553 nan 8.370 nan 0.000 0.490 157 E N -0.666 119.484 120.200 -0.083 0.000 2.433 157 E HA 0.387 4.749 4.350 0.020 0.000 0.278 157 E C -1.196 175.298 176.600 -0.176 0.000 0.976 157 E CA -0.867 55.519 56.400 -0.023 0.000 0.793 157 E CB 1.865 31.561 29.700 -0.006 0.000 1.311 157 E HN -0.073 nan 8.360 nan 0.000 0.460 158 Y N 0.549 120.834 120.300 -0.025 0.000 2.446 158 Y HA 0.412 4.974 4.550 0.020 0.000 0.345 158 Y C -0.320 175.496 175.900 -0.139 0.000 0.984 158 Y CA -1.034 57.022 58.100 -0.072 0.000 1.058 158 Y CB 1.298 39.703 38.460 -0.092 0.000 1.220 158 Y HN 0.268 nan 8.280 nan 0.000 0.455 159 I N 5.227 125.809 120.570 0.019 0.000 2.354 159 I HA 0.275 4.457 4.170 0.020 0.000 0.286 159 I C -0.670 175.410 176.117 -0.061 0.000 1.007 159 I CA -0.941 60.341 61.300 -0.029 0.000 1.167 159 I CB 0.644 38.633 38.000 -0.019 0.000 1.320 159 I HN 0.416 nan 8.210 nan 0.000 0.458 160 I N 5.780 126.283 120.570 -0.112 0.000 2.353 160 I HA 0.351 4.532 4.170 0.020 0.000 0.293 160 I C -0.098 176.002 176.117 -0.027 0.000 0.992 160 I CA -0.398 60.811 61.300 -0.151 0.000 1.268 160 I CB 0.590 38.388 38.000 -0.337 0.000 1.387 160 I HN 0.548 nan 8.210 nan 0.000 0.478 161 N N 3.670 122.360 118.700 -0.017 0.000 2.480 161 N HA 0.743 5.495 4.740 0.020 0.000 0.289 161 N C -0.296 175.236 175.510 0.038 0.000 1.073 161 N CA -0.438 52.633 53.050 0.035 0.000 0.885 161 N CB 2.532 41.032 38.487 0.020 0.000 1.421 161 N HN 0.966 nan 8.380 nan 0.000 0.503 162 G N 0.796 109.653 108.800 0.095 0.000 2.315 162 G HA2 0.326 4.298 3.960 0.020 0.000 0.294 162 G HA3 0.326 4.298 3.960 0.020 0.000 0.294 162 G C -2.252 172.744 174.900 0.159 0.000 1.300 162 G CA -0.708 44.446 45.100 0.089 0.000 0.843 162 G HN 0.497 nan 8.290 nan 0.000 0.527 163 Q N -0.227 119.631 119.800 0.098 0.000 2.347 163 Q HA 0.735 5.087 4.340 0.020 0.000 0.271 163 Q C -1.278 174.748 176.000 0.043 0.000 1.064 163 Q CA -0.850 54.987 55.803 0.056 0.000 0.800 163 Q CB 2.036 30.761 28.738 -0.023 0.000 1.304 163 Q HN 0.318 nan 8.270 nan 0.000 0.438 164 K N 3.075 123.494 120.400 0.031 0.000 2.316 164 K HA 0.573 4.905 4.320 0.020 0.000 0.251 164 K C -1.244 175.293 176.600 -0.106 0.000 0.934 164 K CA -0.784 55.499 56.287 -0.006 0.000 0.802 164 K CB 1.924 34.451 32.500 0.046 0.000 1.171 164 K HN 0.832 nan 8.250 nan 0.000 0.426 165 M N 0.898 120.419 119.600 -0.132 0.000 2.530 165 M HA 0.352 4.844 4.480 0.020 0.000 0.307 165 M C -1.382 174.835 176.300 -0.139 0.000 1.161 165 M CA 0.048 55.148 55.300 -0.332 0.000 0.903 165 M CB 1.108 33.386 32.600 -0.538 0.000 1.711 165 M HN 0.638 nan 8.290 nan 0.000 0.451 166 W N 4.299 125.605 121.300 0.010 0.000 4.754 166 W HA -0.151 4.520 4.660 0.019 0.000 0.389 166 W C -0.870 175.678 176.519 0.048 0.000 1.497 166 W CA -0.510 56.850 57.345 0.025 0.000 0.851 166 W CB -1.672 27.810 29.460 0.036 0.000 2.661 166 W HN 0.372 nan 8.180 nan 0.000 1.339 167 I N 1.191 121.869 120.570 0.181 0.000 2.301 167 I HA 0.135 4.317 4.170 0.020 0.000 0.292 167 I C 1.203 177.418 176.117 0.163 0.000 1.046 167 I CA -0.287 61.105 61.300 0.153 0.000 1.282 167 I CB -0.001 38.024 38.000 0.042 0.000 1.409 167 I HN -0.118 nan 8.210 nan 0.000 0.484 168 T N 6.260 120.932 114.554 0.196 0.000 2.888 168 T HA 0.076 4.438 4.350 0.020 0.000 0.301 168 T C 0.995 175.789 174.700 0.157 0.000 1.001 168 T CA 0.144 62.346 62.100 0.170 0.000 1.147 168 T CB -0.115 68.861 68.868 0.179 0.000 0.931 168 T HN 0.694 nan 8.240 nan 0.000 0.541 169 N N 0.420 119.193 118.700 0.120 0.000 2.800 169 N HA -0.222 4.530 4.740 0.020 0.000 0.250 169 N C 1.530 177.091 175.510 0.085 0.000 1.078 169 N CA 0.234 53.326 53.050 0.070 0.000 0.804 169 N CB -1.041 37.503 38.487 0.094 0.000 1.135 169 N HN 0.840 nan 8.380 nan 0.000 0.565 170 G N 0.417 109.282 108.800 0.109 0.000 2.513 170 G HA2 -0.209 3.763 3.960 0.020 0.000 0.219 170 G HA3 -0.209 3.763 3.960 0.020 0.000 0.219 170 G C 1.244 176.233 174.900 0.149 0.000 1.160 170 G CA 1.318 46.508 45.100 0.149 0.000 0.767 170 G HN 0.471 nan 8.290 nan 0.000 0.571 171 G N -1.152 107.652 108.800 0.006 0.000 3.337 171 G HA2 0.375 4.347 3.960 0.020 0.000 0.246 171 G HA3 0.375 4.347 3.960 0.020 0.000 0.246 171 G C 1.104 175.935 174.900 -0.115 0.000 1.131 171 G CA 0.063 45.138 45.100 -0.041 0.000 0.773 171 G HN 0.358 nan 8.290 nan 0.000 0.544 172 K N 0.010 120.323 120.400 -0.144 0.000 2.477 172 K HA 0.431 4.762 4.320 0.020 0.000 0.208 172 K C 0.728 177.239 176.600 -0.149 0.000 1.117 172 K CA -0.103 56.061 56.287 -0.206 0.000 1.039 172 K CB 1.263 33.517 32.500 -0.411 0.000 0.937 172 K HN 0.173 nan 8.250 nan 0.000 0.570 173 A N 0.683 123.411 122.820 -0.154 0.000 2.354 173 A HA 0.245 4.577 4.320 0.020 0.000 0.269 173 A C 0.838 178.208 177.584 -0.357 0.000 1.109 173 A CA -0.275 51.580 52.037 -0.303 0.000 0.800 173 A CB 0.402 19.156 19.000 -0.411 0.000 1.045 173 A HN 0.265 nan 8.150 nan 0.000 0.489 174 N N 1.315 119.813 118.700 -0.337 0.000 2.250 174 N HA 0.021 4.773 4.740 0.020 0.000 0.181 174 N C 0.202 175.666 175.510 -0.077 0.000 1.017 174 N CA 1.518 54.474 53.050 -0.157 0.000 0.866 174 N CB 0.041 38.503 38.487 -0.042 0.000 0.985 174 N HN 0.772 nan 8.380 nan 0.000 0.429 175 W N -1.484 119.663 121.300 -0.255 0.000 3.137 175 W HA 0.389 5.060 4.660 0.019 0.000 0.324 175 W C -1.946 174.385 176.519 -0.313 0.000 1.253 175 W CA -0.923 56.254 57.345 -0.279 0.000 1.183 175 W CB 0.071 29.472 29.460 -0.097 0.000 1.424 175 W HN -0.289 nan 8.180 nan 0.000 0.566 176 Y N 1.785 122.342 120.300 0.429 0.000 2.446 176 Y HA 0.456 5.018 4.550 0.020 0.000 0.345 176 Y C -0.385 175.774 175.900 0.433 0.000 0.984 176 Y CA -1.592 56.704 58.100 0.327 0.000 1.058 176 Y CB 1.777 40.361 38.460 0.207 0.000 1.220 176 Y HN 0.307 nan 8.280 nan 0.000 0.455 177 F N 5.431 125.659 119.950 0.463 0.000 2.445 177 F HA 0.494 5.032 4.527 0.018 0.000 0.359 177 F C -1.060 174.794 175.800 0.090 0.000 1.101 177 F CA -0.643 57.515 58.000 0.263 0.000 1.177 177 F CB 0.349 39.518 39.000 0.281 0.000 1.110 177 F HN 0.371 nan 8.300 nan 0.000 0.522 178 L N 8.977 129.777 121.223 -0.705 0.000 2.356 178 L HA 0.515 4.867 4.340 0.020 0.000 0.277 178 L C -1.915 174.481 176.870 -0.791 0.000 0.996 178 L CA -0.955 53.494 54.840 -0.652 0.000 0.822 178 L CB 1.495 43.307 42.059 -0.412 0.000 1.256 178 L HN 0.747 nan 8.230 nan 0.000 0.413 179 L N 5.364 126.192 121.223 -0.659 0.000 2.265 179 L HA 0.758 5.109 4.340 0.020 0.000 0.289 179 L C -0.313 176.487 176.870 -0.117 0.000 1.033 179 L CA 0.133 54.753 54.840 -0.367 0.000 0.814 179 L CB 1.221 43.111 42.059 -0.282 0.000 1.203 179 L HN 0.795 nan 8.230 nan 0.000 0.423 180 A N 4.892 127.752 122.820 0.067 0.000 2.413 180 A HA 0.721 5.053 4.320 0.020 0.000 0.307 180 A C -0.763 177.009 177.584 0.314 0.000 1.087 180 A CA -0.892 51.240 52.037 0.159 0.000 0.750 180 A CB 1.087 20.148 19.000 0.102 0.000 1.296 180 A HN 0.718 nan 8.150 nan 0.000 0.423 181 R N 0.970 121.630 120.500 0.267 0.000 2.296 181 R HA 0.317 4.669 4.340 0.020 0.000 0.323 181 R C 0.542 176.847 176.300 0.008 0.000 1.067 181 R CA 0.750 56.889 56.100 0.066 0.000 0.946 181 R CB 0.420 30.734 30.300 0.023 0.000 0.991 181 R HN 0.756 nan 8.270 nan 0.000 0.448 182 S N 1.561 117.230 115.700 -0.052 0.000 2.524 182 S HA 0.062 4.544 4.470 0.020 0.000 0.215 182 S C 0.058 174.641 174.600 -0.028 0.000 0.986 182 S CA -0.390 57.824 58.200 0.023 0.000 0.911 182 S CB 0.376 63.617 63.200 0.067 0.000 0.805 182 S HN 0.631 nan 8.310 nan 0.000 0.501 183 D N 2.583 122.908 120.400 -0.125 0.000 2.453 183 D HA 0.355 5.007 4.640 0.020 0.000 0.238 183 D C -1.990 174.241 176.300 -0.114 0.000 1.088 183 D CA -2.168 51.763 54.000 -0.115 0.000 0.854 183 D CB 2.128 42.839 40.800 -0.149 0.000 1.076 183 D HN -0.028 nan 8.370 nan 0.000 0.533 184 P HA -0.076 nan 4.420 nan 0.000 0.222 184 P C 0.306 177.575 177.300 -0.052 0.000 1.147 184 P CA 0.347 63.419 63.100 -0.048 0.000 0.790 184 P CB 0.308 31.993 31.700 -0.026 0.000 0.780 185 D N 1.591 121.955 120.400 -0.060 0.000 2.382 185 D HA 0.006 4.658 4.640 0.020 0.000 0.259 185 D C -1.168 175.093 176.300 -0.065 0.000 1.224 185 D CA -2.068 51.901 54.000 -0.053 0.000 0.894 185 D CB 0.678 41.449 40.800 -0.049 0.000 1.127 185 D HN 0.111 nan 8.370 nan 0.000 0.487 186 P HA -0.069 nan 4.420 nan 0.000 0.234 186 P C 0.215 177.492 177.300 -0.038 0.000 1.167 186 P CA 0.683 63.760 63.100 -0.038 0.000 0.763 186 P CB 0.290 31.980 31.700 -0.018 0.000 0.835 187 K N -0.541 119.834 120.400 -0.042 0.000 2.399 187 K HA 0.340 4.672 4.320 0.020 0.000 0.204 187 K C 0.682 177.250 176.600 -0.052 0.000 1.023 187 K CA -0.318 55.947 56.287 -0.037 0.000 1.127 187 K CB 0.697 33.181 32.500 -0.027 0.000 0.856 187 K HN 0.015 nan 8.250 nan 0.000 0.514 188 A N 3.572 126.346 122.820 -0.077 0.000 2.366 188 A HA 0.275 4.607 4.320 0.020 0.000 0.272 188 A C -2.175 175.338 177.584 -0.117 0.000 1.135 188 A CA -1.346 50.631 52.037 -0.100 0.000 0.804 188 A CB -0.202 18.719 19.000 -0.132 0.000 1.064 188 A HN 0.011 nan 8.150 nan 0.000 0.499 189 P HA 0.106 nan 4.420 nan 0.000 0.264 189 P C 0.865 178.067 177.300 -0.164 0.000 1.193 189 P CA 0.572 63.607 63.100 -0.110 0.000 0.763 189 P CB 0.949 32.602 31.700 -0.078 0.000 0.810 190 A N 4.086 126.781 122.820 -0.208 0.000 1.958 190 A HA -0.235 4.097 4.320 0.020 0.000 0.221 190 A C 2.215 179.606 177.584 -0.321 0.000 1.178 190 A CA 2.409 54.269 52.037 -0.295 0.000 0.642 190 A CB -1.604 17.000 19.000 -0.660 0.000 0.816 190 A HN 0.670 nan 8.150 nan 0.000 0.453 191 S N -1.522 114.013 115.700 -0.275 0.000 2.500 191 S HA -0.071 4.411 4.470 0.020 0.000 0.239 191 S C 1.390 176.008 174.600 0.030 0.000 0.989 191 S CA 1.692 59.866 58.200 -0.043 0.000 0.951 191 S CB -0.099 63.100 63.200 -0.002 0.000 0.759 191 S HN 0.624 nan 8.310 nan 0.000 0.523 192 K N -0.827 119.551 120.400 -0.036 0.000 2.521 192 K HA 0.512 4.844 4.320 0.020 0.000 0.213 192 K C 1.492 178.025 176.600 -0.112 0.000 1.223 192 K CA 0.515 56.776 56.287 -0.042 0.000 1.013 192 K CB 0.193 32.662 32.500 -0.052 0.000 1.017 192 K HN 0.277 nan 8.250 nan 0.000 0.591 193 A N 0.369 123.038 122.820 -0.253 0.000 2.218 193 A HA 0.271 4.603 4.320 0.020 0.000 0.209 193 A C -0.071 177.087 177.584 -0.711 0.000 1.168 193 A CA 0.318 52.033 52.037 -0.536 0.000 0.804 193 A CB -0.069 18.447 19.000 -0.807 0.000 0.834 193 A HN 0.138 nan 8.150 nan 0.000 0.482 194 F N -1.315 118.641 119.950 0.010 0.000 2.556 194 F HA 0.612 5.150 4.527 0.019 0.000 0.327 194 F C 0.219 175.987 175.800 -0.052 0.000 1.059 194 F CA -0.603 57.405 58.000 0.013 0.000 0.953 194 F CB 2.014 41.067 39.000 0.088 0.000 1.227 194 F HN -0.256 nan 8.300 nan 0.000 0.478 195 T N 0.340 114.931 114.554 0.062 0.000 2.916 195 T HA 0.609 4.971 4.350 0.020 0.000 0.298 195 T C -0.242 174.193 174.700 -0.442 0.000 1.031 195 T CA -0.934 60.997 62.100 -0.281 0.000 0.993 195 T CB 1.733 70.268 68.868 -0.555 0.000 1.045 195 T HN 0.896 nan 8.240 nan 0.000 0.454 196 G N 1.432 109.962 108.800 -0.449 0.000 2.348 196 G HA2 0.681 4.652 3.960 0.020 0.000 0.312 196 G HA3 0.681 4.652 3.960 0.020 0.000 0.312 196 G C -1.302 173.225 174.900 -0.621 0.000 1.126 196 G CA -0.377 44.516 45.100 -0.345 0.000 0.865 196 G HN 0.502 nan 8.290 nan 0.000 0.474 197 F N 0.049 119.789 119.950 -0.351 0.000 2.599 197 F HA 0.487 5.025 4.527 0.019 0.000 0.311 197 F C 0.040 175.725 175.800 -0.191 0.000 1.076 197 F CA -0.860 56.986 58.000 -0.258 0.000 0.937 197 F CB 2.399 41.223 39.000 -0.294 0.000 1.282 197 F HN 0.212 nan 8.300 nan 0.000 0.460 198 I N 3.456 124.042 120.570 0.026 0.000 2.307 198 I HA 0.382 4.564 4.170 0.020 0.000 0.287 198 I C -1.003 175.043 176.117 -0.119 0.000 1.054 198 I CA -0.586 60.617 61.300 -0.162 0.000 1.218 198 I CB 0.842 38.442 38.000 -0.667 0.000 1.398 198 I HN 0.174 nan 8.210 nan 0.000 0.475 199 V N 6.239 126.190 119.914 0.062 0.000 2.417 199 V HA 0.258 4.390 4.120 0.020 0.000 0.291 199 V C 0.255 176.474 176.094 0.209 0.000 1.024 199 V CA -0.836 61.541 62.300 0.128 0.000 0.861 199 V CB 1.582 33.492 31.823 0.145 0.000 0.985 199 V HN 0.609 nan 8.190 nan 0.000 0.436 200 E N 3.322 123.621 120.200 0.165 0.000 2.316 200 E HA 0.311 4.673 4.350 0.020 0.000 0.275 200 E C 1.014 177.699 176.600 0.142 0.000 1.029 200 E CA 0.063 56.565 56.400 0.171 0.000 0.871 200 E CB 1.689 31.497 29.700 0.180 0.000 1.022 200 E HN 0.745 nan 8.360 nan 0.000 0.418 201 A N 4.058 126.891 122.820 0.021 0.000 1.978 201 A HA -0.232 4.100 4.320 0.020 0.000 0.220 201 A C 1.656 179.287 177.584 0.078 0.000 1.170 201 A CA 1.982 54.038 52.037 0.031 0.000 0.636 201 A CB -0.366 18.532 19.000 -0.169 0.000 0.810 201 A HN 0.707 nan 8.150 nan 0.000 0.448 202 D N -0.758 119.677 120.400 0.058 0.000 2.363 202 D HA -0.011 4.641 4.640 0.020 0.000 0.226 202 D C 0.208 176.542 176.300 0.056 0.000 1.020 202 D CA 0.696 54.724 54.000 0.046 0.000 0.892 202 D CB -1.131 39.691 40.800 0.037 0.000 0.900 202 D HN 0.190 nan 8.370 nan 0.000 0.531 203 T N 2.929 117.532 114.554 0.083 0.000 2.902 203 T HA 0.170 4.532 4.350 0.020 0.000 0.301 203 T C -2.395 172.341 174.700 0.059 0.000 1.012 203 T CA -0.713 61.434 62.100 0.079 0.000 1.151 203 T CB 0.951 69.882 68.868 0.106 0.000 0.946 203 T HN 0.094 nan 8.240 nan 0.000 0.542 204 P HA 0.255 nan 4.420 nan 0.000 0.263 204 P C 0.961 178.275 177.300 0.025 0.000 1.195 204 P CA 0.614 63.728 63.100 0.023 0.000 0.762 204 P CB 0.293 32.003 31.700 0.018 0.000 0.799 205 G N 1.809 110.611 108.800 0.004 0.000 2.255 205 G HA2 -0.171 3.800 3.960 0.020 0.000 0.196 205 G HA3 -0.171 3.800 3.960 0.020 0.000 0.196 205 G C -0.039 174.828 174.900 -0.055 0.000 0.998 205 G CA -0.015 45.083 45.100 -0.004 0.000 0.656 205 G HN 0.723 nan 8.290 nan 0.000 0.490 206 V N 0.578 120.447 119.914 -0.076 0.000 2.385 206 V HA 0.751 4.882 4.120 0.020 0.000 0.269 206 V C -0.323 175.638 176.094 -0.221 0.000 1.043 206 V CA -0.612 61.534 62.300 -0.256 0.000 0.906 206 V CB 1.462 33.177 31.823 -0.180 0.000 0.995 206 V HN 0.230 nan 8.190 nan 0.000 0.467 207 Q N 6.652 126.272 119.800 -0.301 0.000 2.431 207 Q HA 0.508 4.859 4.340 0.020 0.000 0.249 207 Q C -0.416 175.446 176.000 -0.230 0.000 1.025 207 Q CA -0.256 55.423 55.803 -0.206 0.000 0.835 207 Q CB 1.903 30.542 28.738 -0.163 0.000 1.207 207 Q HN 0.874 nan 8.270 nan 0.000 0.490 208 I N 1.908 122.380 120.570 -0.164 0.000 2.436 208 I HA 0.131 4.313 4.170 0.020 0.000 0.289 208 I C 1.225 177.270 176.117 -0.119 0.000 1.083 208 I CA -0.128 61.089 61.300 -0.138 0.000 1.372 208 I CB 0.627 38.585 38.000 -0.070 0.000 1.408 208 I HN 0.498 nan 8.210 nan 0.000 0.516 209 G N 6.064 114.784 108.800 -0.134 0.000 2.583 209 G HA2 0.249 4.220 3.960 0.020 0.000 0.275 209 G HA3 0.249 4.220 3.960 0.020 0.000 0.275 209 G C 0.135 174.982 174.900 -0.088 0.000 1.342 209 G CA -0.705 44.325 45.100 -0.118 0.000 1.030 209 G HN 0.781 nan 8.290 nan 0.000 0.520 210 R N -0.827 119.625 120.500 -0.080 0.000 2.707 210 R HA 0.394 4.746 4.340 0.020 0.000 0.270 210 R C 0.218 176.491 176.300 -0.045 0.000 1.083 210 R CA -0.653 55.414 56.100 -0.055 0.000 1.182 210 R CB 0.607 30.879 30.300 -0.046 0.000 1.084 210 R HN 0.387 nan 8.270 nan 0.000 0.528 211 K N 1.444 121.830 120.400 -0.023 0.000 2.312 211 K HA 0.030 4.361 4.320 0.020 0.000 0.287 211 K C -0.662 175.953 176.600 0.024 0.000 1.062 211 K CA -0.325 55.962 56.287 0.001 0.000 0.934 211 K CB 0.763 33.267 32.500 0.007 0.000 1.027 211 K HN 0.500 nan 8.250 nan 0.000 0.478 212 E N 3.811 124.046 120.200 0.058 0.000 2.354 212 E HA 0.104 4.466 4.350 0.020 0.000 0.269 212 E C 0.081 176.748 176.600 0.112 0.000 1.036 212 E CA -0.315 56.157 56.400 0.119 0.000 0.876 212 E CB 0.794 30.661 29.700 0.278 0.000 1.009 212 E HN 0.457 nan 8.360 nan 0.000 0.416 213 I N 3.552 124.181 120.570 0.098 0.000 2.307 213 I HA 0.217 4.399 4.170 0.020 0.000 0.289 213 I C 0.204 176.353 176.117 0.052 0.000 1.021 213 I CA -0.618 60.718 61.300 0.059 0.000 1.224 213 I CB 0.172 38.195 38.000 0.038 0.000 1.376 213 I HN 0.184 nan 8.210 nan 0.000 0.470 214 N N 5.397 124.108 118.700 0.019 0.000 2.525 214 N HA 0.415 5.167 4.740 0.020 0.000 0.288 214 N C 0.864 176.344 175.510 -0.050 0.000 1.242 214 N CA -0.777 52.254 53.050 -0.033 0.000 0.905 214 N CB 1.559 39.998 38.487 -0.081 0.000 1.258 214 N HN 0.526 nan 8.380 nan 0.000 0.551 215 M N -0.135 119.419 119.600 -0.077 0.000 2.099 215 M HA 0.042 4.534 4.480 0.020 0.000 0.262 215 M C 0.668 176.920 176.300 -0.081 0.000 1.067 215 M CA 1.585 56.840 55.300 -0.075 0.000 1.124 215 M CB -0.035 32.516 32.600 -0.082 0.000 1.353 215 M HN 0.631 nan 8.290 nan 0.000 0.410 216 G N -1.842 106.896 108.800 -0.103 0.000 3.015 216 G HA2 0.371 4.343 3.960 0.020 0.000 0.281 216 G HA3 0.371 4.343 3.960 0.020 0.000 0.281 216 G C -0.939 173.894 174.900 -0.112 0.000 1.386 216 G CA -0.555 44.483 45.100 -0.105 0.000 0.959 216 G HN 0.428 nan 8.290 nan 0.000 0.522 217 Q N -0.888 118.847 119.800 -0.108 0.000 2.411 217 Q HA -0.210 4.142 4.340 0.020 0.000 0.305 217 Q C 1.683 177.650 176.000 -0.055 0.000 1.273 217 Q CA 0.462 56.204 55.803 -0.101 0.000 0.895 217 Q CB -0.616 28.021 28.738 -0.168 0.000 1.198 217 Q HN 0.577 nan 8.270 nan 0.000 0.470 218 R N -0.598 119.883 120.500 -0.032 0.000 2.249 218 R HA -0.153 4.199 4.340 0.020 0.000 0.230 218 R C 2.323 178.647 176.300 0.041 0.000 1.121 218 R CA 1.540 57.641 56.100 0.002 0.000 0.997 218 R CB -0.294 30.006 30.300 0.000 0.000 0.867 218 R HN 0.727 nan 8.270 nan 0.000 0.465 219 C N -1.173 118.153 119.300 0.044 0.000 2.594 219 C HA 0.201 4.673 4.460 0.020 0.000 0.265 219 C C 1.363 176.417 174.990 0.106 0.000 1.351 219 C CA -0.857 58.209 59.018 0.079 0.000 1.744 219 C CB -0.382 27.386 27.740 0.046 0.000 1.890 219 C HN 0.170 nan 8.230 nan 0.000 0.551 220 S N 1.587 117.332 115.700 0.076 0.000 2.548 220 S HA 0.231 4.713 4.470 0.020 0.000 0.277 220 S C -0.599 174.099 174.600 0.163 0.000 1.315 220 S CA -0.053 58.222 58.200 0.126 0.000 1.050 220 S CB 0.171 63.395 63.200 0.040 0.000 0.918 220 S HN 0.663 nan 8.310 nan 0.000 0.497 221 D N 3.078 123.612 120.400 0.223 0.000 2.339 221 D HA 0.350 5.002 4.640 0.020 0.000 0.241 221 D C -0.789 175.559 176.300 0.080 0.000 1.183 221 D CA 0.013 54.060 54.000 0.077 0.000 0.859 221 D CB 0.645 41.356 40.800 -0.147 0.000 1.067 221 D HN 0.417 nan 8.370 nan 0.000 0.484 222 T N 4.445 119.052 114.554 0.087 0.000 2.812 222 T HA 0.590 4.952 4.350 0.020 0.000 0.282 222 T C -0.233 174.528 174.700 0.101 0.000 0.990 222 T CA -0.755 61.426 62.100 0.135 0.000 0.960 222 T CB 1.233 70.222 68.868 0.202 0.000 0.948 222 T HN 0.333 nan 8.240 nan 0.000 0.438 223 R N 0.593 121.130 120.500 0.061 0.000 2.764 223 R HA 0.696 5.048 4.340 0.020 0.000 0.270 223 R C -0.341 175.887 176.300 -0.119 0.000 1.014 223 R CA -1.177 54.900 56.100 -0.039 0.000 0.904 223 R CB 1.869 32.139 30.300 -0.050 0.000 1.236 223 R HN 0.728 nan 8.270 nan 0.000 0.466 224 G N 1.122 109.802 108.800 -0.199 0.000 2.367 224 G HA2 0.653 4.625 3.960 0.020 0.000 0.314 224 G HA3 0.653 4.625 3.960 0.020 0.000 0.314 224 G C -0.559 174.212 174.900 -0.215 0.000 1.130 224 G CA -0.450 44.501 45.100 -0.249 0.000 0.864 224 G HN 0.346 nan 8.290 nan 0.000 0.486 225 I N 0.976 121.406 120.570 -0.233 0.000 2.619 225 I HA 0.334 4.516 4.170 0.020 0.000 0.292 225 I C -0.665 175.228 176.117 -0.374 0.000 1.100 225 I CA -1.037 60.051 61.300 -0.354 0.000 1.043 225 I CB 2.596 40.307 38.000 -0.482 0.000 1.239 225 I HN 0.115 nan 8.210 nan 0.000 0.420 226 V N 5.566 125.201 119.914 -0.465 0.000 2.513 226 V HA 0.465 4.597 4.120 0.020 0.000 0.299 226 V C -0.912 174.853 176.094 -0.547 0.000 1.035 226 V CA -0.507 61.594 62.300 -0.331 0.000 0.889 226 V CB 1.756 33.467 31.823 -0.186 0.000 0.988 226 V HN 0.378 nan 8.190 nan 0.000 0.440 227 F N 2.576 122.476 119.950 -0.083 0.000 2.427 227 F HA 0.524 5.062 4.527 0.019 0.000 0.348 227 F C 0.487 176.253 175.800 -0.058 0.000 1.125 227 F CA -0.564 57.392 58.000 -0.073 0.000 0.989 227 F CB 1.372 40.317 39.000 -0.091 0.000 1.165 227 F HN 0.436 nan 8.300 nan 0.000 0.442 228 E N 3.317 123.558 120.200 0.069 0.000 2.145 228 E HA 0.171 4.533 4.350 0.020 0.000 0.262 228 E C -1.000 175.623 176.600 0.037 0.000 0.883 228 E CA -0.731 55.689 56.400 0.034 0.000 0.748 228 E CB 1.075 30.772 29.700 -0.005 0.000 1.140 228 E HN 0.512 nan 8.360 nan 0.000 0.417 229 D N 1.496 121.916 120.400 0.032 0.000 2.720 229 D HA -0.159 4.493 4.640 0.020 0.000 0.229 229 D C -0.450 175.865 176.300 0.025 0.000 1.198 229 D CA 0.687 54.697 54.000 0.018 0.000 0.639 229 D CB -0.918 39.886 40.800 0.007 0.000 1.003 229 D HN 0.121 nan 8.370 nan 0.000 0.411 230 V N 1.313 121.253 119.914 0.043 0.000 2.455 230 V HA 0.096 4.228 4.120 0.020 0.000 0.273 230 V C 1.240 177.332 176.094 -0.003 0.000 1.045 230 V CA -0.198 62.134 62.300 0.053 0.000 0.976 230 V CB 1.140 33.056 31.823 0.153 0.000 0.993 230 V HN 0.051 nan 8.190 nan 0.000 0.475 231 R N 3.665 124.169 120.500 0.007 0.000 2.221 231 R HA 0.548 4.899 4.340 0.020 0.000 0.327 231 R C -0.728 175.573 176.300 0.001 0.000 1.033 231 R CA -0.376 55.724 56.100 -0.001 0.000 0.887 231 R CB 1.718 32.024 30.300 0.011 0.000 1.057 231 R HN 0.504 nan 8.270 nan 0.000 0.455 232 V N 5.616 125.522 119.914 -0.014 0.000 2.444 232 V HA 0.388 4.520 4.120 0.020 0.000 0.294 232 V C -2.430 173.733 176.094 0.116 0.000 1.022 232 V CA -2.857 59.442 62.300 -0.001 0.000 0.850 232 V CB 2.099 33.816 31.823 -0.178 0.000 0.992 232 V HN 0.572 nan 8.190 nan 0.000 0.426 233 P HA 0.160 nan 4.420 nan 0.000 0.265 233 P C 0.029 177.471 177.300 0.237 0.000 1.193 233 P CA -0.141 63.048 63.100 0.148 0.000 0.765 233 P CB 0.396 32.162 31.700 0.110 0.000 0.823 234 K N 2.536 123.108 120.400 0.287 0.000 2.442 234 K HA -0.199 4.133 4.320 0.020 0.000 0.199 234 K C 1.546 178.277 176.600 0.218 0.000 1.044 234 K CA 1.484 58.008 56.287 0.394 0.000 0.941 234 K CB -0.600 32.109 32.500 0.349 0.000 0.759 234 K HN 0.454 nan 8.250 nan 0.000 0.472 235 E N 1.258 121.552 120.200 0.157 0.000 2.347 235 E HA -0.112 4.250 4.350 0.020 0.000 0.196 235 E C 0.942 177.600 176.600 0.097 0.000 1.008 235 E CA 0.667 57.131 56.400 0.108 0.000 0.852 235 E CB -0.068 29.688 29.700 0.094 0.000 0.783 235 E HN 0.591 nan 8.360 nan 0.000 0.505 236 N N -0.013 118.758 118.700 0.118 0.000 2.336 236 N HA 0.036 4.788 4.740 0.020 0.000 0.189 236 N C -0.552 174.989 175.510 0.052 0.000 1.113 236 N CA -0.321 52.779 53.050 0.084 0.000 0.858 236 N CB 0.963 39.505 38.487 0.092 0.000 0.970 236 N HN -0.067 nan 8.380 nan 0.000 0.471 237 V N 2.299 122.222 119.914 0.015 0.000 2.521 237 V HA -0.033 4.099 4.120 0.020 0.000 0.286 237 V C 1.321 177.331 176.094 -0.140 0.000 1.034 237 V CA -0.119 62.063 62.300 -0.197 0.000 1.045 237 V CB 1.125 32.816 31.823 -0.221 0.000 0.974 237 V HN 0.151 nan 8.190 nan 0.000 0.480 238 L N 5.077 126.192 121.223 -0.179 0.000 1.899 238 L HA -0.079 4.273 4.340 0.020 0.000 0.220 238 L C 2.295 179.126 176.870 -0.066 0.000 1.091 238 L CA 2.236 57.023 54.840 -0.088 0.000 0.781 238 L CB -1.094 40.940 42.059 -0.043 0.000 0.886 238 L HN 0.806 nan 8.230 nan 0.000 0.430 239 T N -1.362 113.151 114.554 -0.067 0.000 3.039 239 T HA 0.475 4.837 4.350 0.020 0.000 0.250 239 T C 0.510 175.185 174.700 -0.041 0.000 1.052 239 T CA 0.645 62.722 62.100 -0.038 0.000 1.125 239 T CB 0.563 69.417 68.868 -0.025 0.000 0.908 239 T HN 0.562 nan 8.240 nan 0.000 0.473 240 G N 0.436 109.190 108.800 -0.076 0.000 2.321 240 G HA2 0.290 4.261 3.960 0.020 0.000 0.298 240 G HA3 0.290 4.261 3.960 0.020 0.000 0.298 240 G C -1.811 173.024 174.900 -0.109 0.000 1.385 240 G CA -0.956 44.104 45.100 -0.067 0.000 0.856 240 G HN 0.107 nan 8.290 nan 0.000 0.584 241 E N -0.196 119.960 120.200 -0.074 0.000 2.366 241 E HA 0.405 4.767 4.350 0.020 0.000 0.266 241 E C 1.359 177.936 176.600 -0.038 0.000 1.015 241 E CA 1.530 57.888 56.400 -0.070 0.000 0.906 241 E CB 0.286 30.006 29.700 0.033 0.000 0.979 241 E HN 1.968 nan 8.360 nan 0.000 0.443 242 G N 2.996 111.770 108.800 -0.043 0.000 2.213 242 G HA2 -0.318 3.654 3.960 0.020 0.000 0.236 242 G HA3 -0.318 3.654 3.960 0.020 0.000 0.236 242 G C 0.679 175.602 174.900 0.039 0.000 0.991 242 G CA 0.162 45.259 45.100 -0.005 0.000 0.629 242 G HN 0.697 nan 8.290 nan 0.000 0.517 243 A N 0.846 123.676 122.820 0.017 0.000 2.370 243 A HA 0.645 4.977 4.320 0.020 0.000 0.238 243 A C 2.211 179.838 177.584 0.071 0.000 1.289 243 A CA 1.360 53.422 52.037 0.042 0.000 0.885 243 A CB -0.492 18.510 19.000 0.004 0.000 0.961 243 A HN 1.443 nan 8.150 nan 0.000 0.499 244 G N -0.236 108.632 108.800 0.113 0.000 2.433 244 G HA2 -0.212 3.760 3.960 0.020 0.000 0.216 244 G HA3 -0.212 3.760 3.960 0.020 0.000 0.216 244 G C 1.309 176.331 174.900 0.204 0.000 1.186 244 G CA 1.207 46.402 45.100 0.159 0.000 0.779 244 G HN 0.457 nan 8.290 nan 0.000 0.543 245 F N 1.588 121.610 119.950 0.120 0.000 2.095 245 F HA -0.025 4.511 4.527 0.015 0.000 0.298 245 F C 2.644 178.447 175.800 0.005 0.000 1.104 245 F CA 2.093 60.128 58.000 0.058 0.000 1.232 245 F CB -0.014 39.081 39.000 0.158 0.000 0.987 245 F HN 0.062 nan 8.300 nan 0.000 0.475 246 K N 0.583 121.077 120.400 0.156 0.000 2.097 246 K HA -0.192 4.140 4.320 0.020 0.000 0.206 246 K C 2.121 178.671 176.600 -0.083 0.000 1.049 246 K CA 1.911 58.217 56.287 0.033 0.000 0.933 246 K CB -0.468 32.072 32.500 0.068 0.000 0.717 246 K HN 0.378 nan 8.250 nan 0.000 0.442 247 I N 0.802 121.334 120.570 -0.064 0.000 2.286 247 I HA -0.215 3.967 4.170 0.020 0.000 0.245 247 I C 2.508 178.472 176.117 -0.254 0.000 1.104 247 I CA 1.016 62.243 61.300 -0.122 0.000 1.397 247 I CB -0.267 37.704 38.000 -0.048 0.000 1.072 247 I HN 0.170 nan 8.210 nan 0.000 0.417 248 A N 0.822 123.492 122.820 -0.251 0.000 1.858 248 A HA -0.196 4.136 4.320 0.020 0.000 0.216 248 A C 2.328 179.346 177.584 -0.944 0.000 1.190 248 A CA 1.440 53.219 52.037 -0.430 0.000 0.617 248 A CB -0.448 18.408 19.000 -0.239 0.000 0.827 248 A HN 0.254 nan 8.150 nan 0.000 0.443 249 M N -0.425 118.727 119.600 -0.746 0.000 2.159 249 M HA -0.097 4.395 4.480 0.020 0.000 0.263 249 M C 2.231 178.240 176.300 -0.485 0.000 1.063 249 M CA 1.500 56.406 55.300 -0.658 0.000 1.110 249 M CB -1.806 30.549 32.600 -0.408 0.000 1.374 249 M HN 0.488 nan 8.290 nan 0.000 0.411 250 G N -0.872 107.709 108.800 -0.365 0.000 2.484 250 G HA2 -0.120 3.852 3.960 0.020 0.000 0.218 250 G HA3 -0.120 3.852 3.960 0.020 0.000 0.218 250 G C 1.567 176.320 174.900 -0.245 0.000 1.130 250 G CA 0.992 45.958 45.100 -0.223 0.000 0.784 250 G HN 0.386 nan 8.290 nan 0.000 0.543 251 T N 1.225 115.535 114.554 -0.405 0.000 2.857 251 T HA -0.030 4.331 4.350 0.020 0.000 0.266 251 T C 1.923 176.493 174.700 -0.217 0.000 1.048 251 T CA 0.727 62.613 62.100 -0.357 0.000 1.139 251 T CB -0.251 68.339 68.868 -0.464 0.000 0.874 251 T HN 0.238 nan 8.240 nan 0.000 0.455 252 F N 1.946 121.811 119.950 -0.142 0.000 2.234 252 F HA 0.041 4.580 4.527 0.020 0.000 0.299 252 F C 2.097 177.839 175.800 -0.096 0.000 1.087 252 F CA -0.076 57.844 58.000 -0.134 0.000 1.340 252 F CB -1.157 37.775 39.000 -0.114 0.000 1.031 252 F HN 0.106 nan 8.300 nan 0.000 0.500 253 D N 0.470 120.910 120.400 0.065 0.000 2.133 253 D HA -0.161 4.490 4.640 0.020 0.000 0.195 253 D C 2.077 178.380 176.300 0.005 0.000 0.997 253 D CA 1.412 55.435 54.000 0.039 0.000 0.840 253 D CB -0.215 40.593 40.800 0.013 0.000 0.947 253 D HN 0.259 nan 8.370 nan 0.000 0.452 254 K N -0.873 119.502 120.400 -0.041 0.000 2.262 254 K HA 0.089 4.421 4.320 0.020 0.000 0.200 254 K C 1.819 178.349 176.600 -0.116 0.000 1.049 254 K CA 0.634 56.862 56.287 -0.099 0.000 0.979 254 K CB 0.365 32.773 32.500 -0.153 0.000 0.773 254 K HN -0.008 nan 8.250 nan 0.000 0.474 255 T N 0.450 114.958 114.554 -0.076 0.000 3.009 255 T HA -0.002 4.360 4.350 0.020 0.000 0.258 255 T C 1.695 176.352 174.700 -0.071 0.000 1.063 255 T CA 0.608 62.657 62.100 -0.084 0.000 1.139 255 T CB 0.076 68.898 68.868 -0.077 0.000 0.890 255 T HN 0.066 nan 8.240 nan 0.000 0.471 256 R N 1.530 122.013 120.500 -0.028 0.000 2.080 256 R HA -0.061 4.291 4.340 0.020 0.000 0.236 256 R C -0.950 175.333 176.300 -0.029 0.000 1.137 256 R CA 1.728 57.806 56.100 -0.037 0.000 0.943 256 R CB -1.208 29.094 30.300 0.003 0.000 0.846 256 R HN 0.290 nan 8.270 nan 0.000 0.431 257 P HA -0.111 nan 4.420 nan 0.000 0.214 257 P C -1.529 175.705 177.300 -0.110 0.000 1.163 257 P CA 2.198 65.302 63.100 0.007 0.000 0.889 257 P CB -0.810 30.919 31.700 0.048 0.000 0.790 258 P HA -0.140 nan 4.420 nan 0.000 0.218 258 P C 1.759 178.978 177.300 -0.134 0.000 1.148 258 P CA 1.204 64.197 63.100 -0.178 0.000 0.822 258 P CB -0.671 30.950 31.700 -0.132 0.000 0.784 259 V N -2.138 117.730 119.914 -0.077 0.000 2.548 259 V HA -0.111 4.021 4.120 0.020 0.000 0.249 259 V C 2.147 178.227 176.094 -0.023 0.000 1.055 259 V CA 1.879 64.189 62.300 0.016 0.000 1.065 259 V CB -1.841 29.967 31.823 -0.024 0.000 0.681 259 V HN 0.041 nan 8.190 nan 0.000 0.462 260 A N 0.763 123.541 122.820 -0.070 0.000 1.933 260 A HA 0.076 4.408 4.320 0.020 0.000 0.218 260 A C 2.515 180.021 177.584 -0.130 0.000 1.175 260 A CA 2.282 54.283 52.037 -0.060 0.000 0.628 260 A CB -1.106 17.930 19.000 0.061 0.000 0.814 260 A HN 1.046 nan 8.150 nan 0.000 0.444 261 A N -0.494 122.124 122.820 -0.336 0.000 1.972 261 A HA 0.147 4.479 4.320 0.020 0.000 0.219 261 A C 2.360 179.815 177.584 -0.214 0.000 1.169 261 A CA 1.788 53.504 52.037 -0.536 0.000 0.635 261 A CB -1.263 17.170 19.000 -0.945 0.000 0.810 261 A HN 0.707 nan 8.150 nan 0.000 0.446 262 G N -0.485 108.213 108.800 -0.170 0.000 2.422 262 G HA2 0.016 3.988 3.960 0.020 0.000 0.218 262 G HA3 0.016 3.988 3.960 0.020 0.000 0.218 262 G C 1.701 176.449 174.900 -0.253 0.000 1.146 262 G CA 1.366 46.418 45.100 -0.081 0.000 0.769 262 G HN 0.748 nan 8.290 nan 0.000 0.547 263 A N 0.486 122.975 122.820 -0.552 0.000 1.873 263 A HA 0.075 4.407 4.320 0.020 0.000 0.215 263 A C 2.628 180.041 177.584 -0.285 0.000 1.186 263 A CA 2.131 53.706 52.037 -0.770 0.000 0.616 263 A CB -0.844 17.700 19.000 -0.761 0.000 0.823 263 A HN 0.947 nan 8.150 nan 0.000 0.442 264 V N -0.923 118.920 119.914 -0.117 0.000 3.141 264 V HA 0.104 4.235 4.120 0.020 0.000 0.265 264 V C 1.928 178.056 176.094 0.056 0.000 1.126 264 V CA 1.873 64.181 62.300 0.014 0.000 1.141 264 V CB -0.932 30.983 31.823 0.154 0.000 0.743 264 V HN 0.399 nan 8.190 nan 0.000 0.492 265 G N 1.006 109.826 108.800 0.034 0.000 2.414 265 G HA2 -0.195 3.777 3.960 0.020 0.000 0.215 265 G HA3 -0.195 3.777 3.960 0.020 0.000 0.215 265 G C 1.426 176.358 174.900 0.054 0.000 1.188 265 G CA 1.152 46.311 45.100 0.098 0.000 0.783 265 G HN 0.587 nan 8.290 nan 0.000 0.537 266 L N 1.422 122.635 121.223 -0.017 0.000 2.141 266 L HA 0.284 4.636 4.340 0.020 0.000 0.209 266 L C 2.714 179.546 176.870 -0.062 0.000 1.094 266 L CA 1.994 56.805 54.840 -0.049 0.000 0.763 266 L CB -0.911 41.148 42.059 0.000 0.000 0.908 266 L HN 0.208 nan 8.230 nan 0.000 0.437 267 A N -0.692 122.101 122.820 -0.044 0.000 1.929 267 A HA -0.187 4.145 4.320 0.020 0.000 0.216 267 A C 2.268 179.858 177.584 0.010 0.000 1.176 267 A CA 1.360 53.380 52.037 -0.028 0.000 0.628 267 A CB -0.578 18.398 19.000 -0.041 0.000 0.816 267 A HN 0.570 nan 8.150 nan 0.000 0.444 268 Q N -0.084 119.753 119.800 0.061 0.000 2.119 268 Q HA -0.154 4.198 4.340 0.020 0.000 0.201 268 Q C 2.114 178.185 176.000 0.119 0.000 0.972 268 Q CA 1.944 57.839 55.803 0.154 0.000 0.847 268 Q CB -0.263 28.638 28.738 0.272 0.000 0.903 268 Q HN 0.511 nan 8.270 nan 0.000 0.433 269 R N 0.095 120.516 120.500 -0.131 0.000 2.073 269 R HA -0.017 4.334 4.340 0.020 0.000 0.234 269 R C 2.003 178.200 176.300 -0.172 0.000 1.134 269 R CA 1.880 57.688 56.100 -0.487 0.000 0.952 269 R CB -1.063 28.837 30.300 -0.666 0.000 0.850 269 R HN 0.311 nan 8.270 nan 0.000 0.433 270 A N 0.592 123.353 122.820 -0.097 0.000 1.883 270 A HA -0.163 4.169 4.320 0.020 0.000 0.217 270 A C 2.123 179.728 177.584 0.036 0.000 1.186 270 A CA 1.697 53.713 52.037 -0.035 0.000 0.624 270 A CB -0.860 18.122 19.000 -0.031 0.000 0.822 270 A HN 0.390 nan 8.150 nan 0.000 0.444 271 L N -0.059 121.194 121.223 0.049 0.000 2.017 271 L HA -0.169 4.183 4.340 0.020 0.000 0.208 271 L C 1.832 178.770 176.870 0.114 0.000 1.073 271 L CA 2.493 57.383 54.840 0.083 0.000 0.745 271 L CB -0.627 41.479 42.059 0.078 0.000 0.894 271 L HN 0.357 nan 8.230 nan 0.000 0.432 272 D N -0.494 119.984 120.400 0.129 0.000 2.092 272 D HA -0.179 4.473 4.640 0.020 0.000 0.193 272 D C 2.063 178.465 176.300 0.170 0.000 0.994 272 D CA 1.358 55.455 54.000 0.163 0.000 0.828 272 D CB 0.001 40.948 40.800 0.244 0.000 0.963 272 D HN 0.395 nan 8.370 nan 0.000 0.450 273 E N 0.866 121.167 120.200 0.168 0.000 2.058 273 E HA -0.157 4.205 4.350 0.020 0.000 0.194 273 E C 2.127 178.957 176.600 0.383 0.000 0.997 273 E CA 0.945 57.508 56.400 0.270 0.000 0.801 273 E CB -0.434 29.398 29.700 0.220 0.000 0.746 273 E HN 0.213 nan 8.360 nan 0.000 0.450 274 A N 0.883 123.901 122.820 0.331 0.000 1.883 274 A HA -0.192 4.140 4.320 0.020 0.000 0.217 274 A C 2.501 180.197 177.584 0.187 0.000 1.186 274 A CA 2.367 54.583 52.037 0.299 0.000 0.624 274 A CB -1.011 18.117 19.000 0.214 0.000 0.822 274 A HN 0.282 nan 8.150 nan 0.000 0.444 275 T N -0.227 114.418 114.554 0.152 0.000 2.708 275 T HA -0.138 4.224 4.350 0.020 0.000 0.266 275 T C 1.978 176.733 174.700 0.093 0.000 1.037 275 T CA 1.797 63.961 62.100 0.107 0.000 1.146 275 T CB -0.214 68.710 68.868 0.093 0.000 0.865 275 T HN 0.524 nan 8.240 nan 0.000 0.435 276 K N 0.015 120.488 120.400 0.121 0.000 2.044 276 K HA -0.150 4.182 4.320 0.020 0.000 0.210 276 K C 2.097 178.739 176.600 0.070 0.000 1.049 276 K CA 1.596 57.946 56.287 0.106 0.000 0.927 276 K CB -0.367 32.223 32.500 0.150 0.000 0.713 276 K HN 0.342 nan 8.250 nan 0.000 0.443 277 Y N 0.735 120.971 120.300 -0.106 0.000 2.163 277 Y HA -0.203 4.359 4.550 0.020 0.000 0.288 277 Y C 2.116 177.902 175.900 -0.190 0.000 1.136 277 Y CA 1.444 59.370 58.100 -0.289 0.000 1.147 277 Y CB -0.474 37.480 38.460 -0.844 0.000 0.987 277 Y HN 0.081 nan 8.280 nan 0.000 0.509 278 A N -0.506 122.299 122.820 -0.026 0.000 2.032 278 A HA -0.179 4.153 4.320 0.020 0.000 0.221 278 A C 1.689 179.218 177.584 -0.090 0.000 1.165 278 A CA 1.635 53.645 52.037 -0.045 0.000 0.645 278 A CB -0.870 18.150 19.000 0.034 0.000 0.807 278 A HN 0.400 nan 8.150 nan 0.000 0.453 279 L N -1.161 120.015 121.223 -0.077 0.000 2.653 279 L HA 0.268 4.620 4.340 0.020 0.000 0.232 279 L C 1.439 178.246 176.870 -0.104 0.000 1.169 279 L CA 1.044 55.842 54.840 -0.070 0.000 0.951 279 L CB -0.369 41.674 42.059 -0.025 0.000 1.181 279 L HN 0.594 nan 8.230 nan 0.000 0.460 280 E N -1.476 118.613 120.200 -0.184 0.000 2.783 280 E HA 0.092 4.454 4.350 0.020 0.000 0.205 280 E C 0.445 176.871 176.600 -0.290 0.000 0.955 280 E CA -0.266 56.007 56.400 -0.211 0.000 1.594 280 E CB 0.831 30.397 29.700 -0.224 0.000 1.686 280 E HN 0.088 nan 8.360 nan 0.000 0.902 281 R N 1.893 122.114 120.500 -0.464 0.000 2.441 281 R HA 0.276 4.628 4.340 0.020 0.000 0.284 281 R C -1.195 174.976 176.300 -0.216 0.000 1.070 281 R CA 0.244 56.071 56.100 -0.456 0.000 1.047 281 R CB 0.766 30.589 30.300 -0.796 0.000 1.016 281 R HN -0.204 nan 8.270 nan 0.000 0.477 282 K N 1.260 121.577 120.400 -0.138 0.000 2.316 282 K HA 0.519 4.850 4.320 0.020 0.000 0.251 282 K C -1.378 175.219 176.600 -0.005 0.000 0.934 282 K CA -0.594 55.660 56.287 -0.054 0.000 0.802 282 K CB 2.211 34.676 32.500 -0.058 0.000 1.171 282 K HN 0.856 nan 8.250 nan 0.000 0.426 283 T N -0.968 113.648 114.554 0.103 0.000 3.041 283 T HA 0.414 4.776 4.350 0.020 0.000 0.321 283 T C -0.387 174.513 174.700 0.334 0.000 1.184 283 T CA -0.721 61.458 62.100 0.131 0.000 1.050 283 T CB 0.202 69.201 68.868 0.219 0.000 1.159 283 T HN 0.557 nan 8.240 nan 0.000 0.469 284 F N 1.324 121.316 119.950 0.070 0.000 3.093 284 F HA -0.092 4.447 4.527 0.020 0.000 0.287 284 F C 1.710 177.550 175.800 0.068 0.000 0.882 284 F CA 1.502 59.545 58.000 0.071 0.000 1.063 284 F CB -1.823 37.229 39.000 0.087 0.000 1.097 284 F HN 1.658 nan 8.300 nan 0.000 0.604 285 G N -0.522 108.341 108.800 0.106 0.000 2.162 285 G HA2 -0.331 3.641 3.960 0.020 0.000 0.260 285 G HA3 -0.331 3.641 3.960 0.020 0.000 0.260 285 G C 0.223 175.139 174.900 0.025 0.000 0.976 285 G CA 0.549 45.678 45.100 0.048 0.000 0.655 285 G HN 0.568 nan 8.290 nan 0.000 0.533 286 K N -0.611 119.808 120.400 0.031 0.000 2.443 286 K HA 0.701 5.033 4.320 0.020 0.000 0.251 286 K C -0.386 176.138 176.600 -0.126 0.000 0.972 286 K CA -1.385 54.843 56.287 -0.098 0.000 0.833 286 K CB 1.934 34.280 32.500 -0.257 0.000 1.317 286 K HN -0.028 nan 8.250 nan 0.000 0.441 287 L N 2.065 123.195 121.223 -0.155 0.000 2.506 287 L HA -0.070 4.281 4.340 0.020 0.000 0.281 287 L C 1.427 178.193 176.870 -0.172 0.000 1.228 287 L CA 0.319 55.076 54.840 -0.137 0.000 0.850 287 L CB -0.106 41.882 42.059 -0.118 0.000 1.110 287 L HN 0.647 nan 8.230 nan 0.000 0.496 288 L N 3.408 124.598 121.223 -0.056 0.000 2.043 288 L HA -0.205 4.147 4.340 0.020 0.000 0.212 288 L C 2.339 179.221 176.870 0.020 0.000 1.075 288 L CA 2.172 57.062 54.840 0.082 0.000 0.752 288 L CB -1.269 40.828 42.059 0.064 0.000 0.891 288 L HN 0.868 nan 8.230 nan 0.000 0.432 289 A N -1.212 121.590 122.820 -0.031 0.000 2.131 289 A HA -0.188 4.144 4.320 0.020 0.000 0.220 289 A C 1.997 179.546 177.584 -0.058 0.000 1.158 289 A CA 1.452 53.477 52.037 -0.020 0.000 0.665 289 A CB -0.473 18.516 19.000 -0.018 0.000 0.795 289 A HN 0.588 nan 8.150 nan 0.000 0.460 290 E N -0.511 119.592 120.200 -0.163 0.000 2.479 290 E HA 0.006 4.367 4.350 0.020 0.000 0.193 290 E C -0.478 175.975 176.600 -0.246 0.000 1.049 290 E CA -0.085 56.192 56.400 -0.204 0.000 0.870 290 E CB 0.036 29.584 29.700 -0.253 0.000 0.944 290 E HN 0.661 nan 8.360 nan 0.000 0.492 291 H N 1.419 120.459 119.070 -0.049 0.000 2.640 291 H HA 0.101 4.669 4.556 0.020 0.000 0.297 291 H C 0.854 176.103 175.328 -0.132 0.000 1.073 291 H CA -0.102 55.894 56.048 -0.087 0.000 1.305 291 H CB 1.264 30.980 29.762 -0.076 0.000 1.404 291 H HN 0.139 nan 8.280 nan 0.000 0.459 292 Q N 2.909 122.649 119.800 -0.100 0.000 2.268 292 Q HA -0.158 4.194 4.340 0.020 0.000 0.210 292 Q C 1.883 177.613 176.000 -0.450 0.000 0.988 292 Q CA 1.632 57.238 55.803 -0.329 0.000 0.883 292 Q CB 0.025 28.479 28.738 -0.474 0.000 0.911 292 Q HN 0.935 nan 8.270 nan 0.000 0.430 293 G N 0.460 109.110 108.800 -0.250 0.000 2.408 293 G HA2 -0.193 3.779 3.960 0.020 0.000 0.217 293 G HA3 -0.193 3.779 3.960 0.020 0.000 0.217 293 G C 1.308 176.202 174.900 -0.009 0.000 1.150 293 G CA 0.574 45.582 45.100 -0.153 0.000 0.776 293 G HN 0.271 nan 8.290 nan 0.000 0.542 294 I N 1.771 122.359 120.570 0.029 0.000 2.277 294 I HA -0.084 4.098 4.170 0.020 0.000 0.243 294 I C 3.117 179.297 176.117 0.104 0.000 1.094 294 I CA 1.558 62.906 61.300 0.080 0.000 1.393 294 I CB -1.079 36.982 38.000 0.103 0.000 1.078 294 I HN 0.356 nan 8.210 nan 0.000 0.417 295 S N 1.490 117.244 115.700 0.090 0.000 2.383 295 S HA -0.208 4.274 4.470 0.020 0.000 0.229 295 S C 2.103 176.869 174.600 0.276 0.000 1.030 295 S CA 1.263 59.548 58.200 0.141 0.000 1.002 295 S CB -0.621 62.643 63.200 0.107 0.000 0.829 295 S HN 0.236 nan 8.310 nan 0.000 0.467 296 F N 1.232 121.196 119.950 0.024 0.000 2.146 296 F HA 0.194 4.733 4.527 0.020 0.000 0.298 296 F C 2.168 177.981 175.800 0.022 0.000 1.096 296 F CA 0.109 58.120 58.000 0.019 0.000 1.275 296 F CB -1.270 37.738 39.000 0.015 0.000 1.008 296 F HN 0.269 nan 8.300 nan 0.000 0.480 297 L N -0.308 121.051 121.223 0.228 0.000 1.976 297 L HA -0.197 4.155 4.340 0.020 0.000 0.209 297 L C 2.218 179.151 176.870 0.105 0.000 1.071 297 L CA 1.530 56.451 54.840 0.135 0.000 0.746 297 L CB -1.055 41.070 42.059 0.110 0.000 0.890 297 L HN -0.007 nan 8.230 nan 0.000 0.432 298 L N -0.126 121.162 121.223 0.109 0.000 2.081 298 L HA -0.205 4.147 4.340 0.020 0.000 0.212 298 L C 2.635 179.548 176.870 0.071 0.000 1.080 298 L CA 2.026 56.919 54.840 0.088 0.000 0.754 298 L CB -1.553 40.559 42.059 0.089 0.000 0.893 298 L HN 0.417 nan 8.230 nan 0.000 0.433 299 A N -0.917 121.949 122.820 0.076 0.000 1.877 299 A HA -0.213 4.119 4.320 0.020 0.000 0.216 299 A C 2.052 179.645 177.584 0.016 0.000 1.186 299 A CA 1.860 53.918 52.037 0.036 0.000 0.620 299 A CB -0.653 18.356 19.000 0.015 0.000 0.822 299 A HN 0.423 nan 8.150 nan 0.000 0.443 300 D N -0.351 120.061 120.400 0.020 0.000 2.117 300 D HA -0.151 4.501 4.640 0.020 0.000 0.197 300 D C 2.065 178.380 176.300 0.026 0.000 0.987 300 D CA 1.486 55.494 54.000 0.014 0.000 0.829 300 D CB -0.389 40.423 40.800 0.020 0.000 0.961 300 D HN 0.489 nan 8.370 nan 0.000 0.460 301 M N 0.716 120.337 119.600 0.035 0.000 2.080 301 M HA -0.184 4.308 4.480 0.020 0.000 0.260 301 M C 2.396 178.714 176.300 0.031 0.000 1.068 301 M CA 1.659 56.978 55.300 0.032 0.000 1.109 301 M CB -0.260 32.367 32.600 0.045 0.000 1.342 301 M HN -0.020 nan 8.290 nan 0.000 0.405 302 A N 0.051 122.891 122.820 0.035 0.000 1.883 302 A HA -0.243 4.088 4.320 0.020 0.000 0.217 302 A C 2.193 179.792 177.584 0.024 0.000 1.186 302 A CA 1.998 54.053 52.037 0.031 0.000 0.624 302 A CB -0.773 18.243 19.000 0.028 0.000 0.822 302 A HN 0.541 nan 8.150 nan 0.000 0.444 303 M N -0.469 119.143 119.600 0.020 0.000 2.082 303 M HA -0.263 4.228 4.480 0.020 0.000 0.258 303 M C 2.111 178.444 176.300 0.056 0.000 1.071 303 M CA 2.342 57.656 55.300 0.022 0.000 1.103 303 M CB -0.258 32.349 32.600 0.013 0.000 1.307 303 M HN 0.397 nan 8.290 nan 0.000 0.409 304 K N -0.731 119.709 120.400 0.068 0.000 2.063 304 K HA -0.154 4.178 4.320 0.020 0.000 0.208 304 K C 1.720 178.360 176.600 0.066 0.000 1.048 304 K CA 1.711 58.053 56.287 0.091 0.000 0.928 304 K CB -0.430 32.065 32.500 -0.009 0.000 0.713 304 K HN 0.277 nan 8.250 nan 0.000 0.442 305 V N 1.954 121.888 119.914 0.034 0.000 2.287 305 V HA -0.232 3.900 4.120 0.020 0.000 0.248 305 V C 2.229 178.350 176.094 0.046 0.000 1.053 305 V CA 1.755 64.076 62.300 0.034 0.000 1.027 305 V CB -0.410 31.437 31.823 0.040 0.000 0.646 305 V HN 0.286 nan 8.190 nan 0.000 0.447 306 E N -0.163 120.058 120.200 0.035 0.000 2.077 306 E HA -0.173 4.189 4.350 0.020 0.000 0.193 306 E C 2.148 178.754 176.600 0.011 0.000 0.989 306 E CA 0.982 57.385 56.400 0.004 0.000 0.800 306 E CB -0.395 29.295 29.700 -0.017 0.000 0.746 306 E HN 0.345 nan 8.360 nan 0.000 0.452 307 L N 0.774 122.042 121.223 0.074 0.000 2.046 307 L HA -0.085 4.267 4.340 0.020 0.000 0.208 307 L C 2.324 179.290 176.870 0.160 0.000 1.077 307 L CA 1.748 56.647 54.840 0.099 0.000 0.747 307 L CB -1.307 40.848 42.059 0.160 0.000 0.896 307 L HN 0.034 nan 8.230 nan 0.000 0.432 308 A N -0.785 122.196 122.820 0.268 0.000 1.902 308 A HA -0.252 4.080 4.320 0.020 0.000 0.217 308 A C 2.510 180.133 177.584 0.065 0.000 1.181 308 A CA 1.771 53.955 52.037 0.245 0.000 0.623 308 A CB -0.553 18.521 19.000 0.123 0.000 0.818 308 A HN 0.379 nan 8.150 nan 0.000 0.443 309 R N -0.275 120.201 120.500 -0.040 0.000 2.094 309 R HA -0.131 4.221 4.340 0.020 0.000 0.239 309 R C 2.009 178.006 176.300 -0.504 0.000 1.137 309 R CA 1.920 57.825 56.100 -0.325 0.000 0.943 309 R CB -0.516 29.680 30.300 -0.174 0.000 0.850 309 R HN 0.504 nan 8.270 nan 0.000 0.433 310 L N 0.810 121.907 121.223 -0.209 0.000 2.079 310 L HA -0.197 4.155 4.340 0.020 0.000 0.210 310 L C 2.718 179.538 176.870 -0.084 0.000 1.081 310 L CA 1.648 56.418 54.840 -0.117 0.000 0.752 310 L CB -0.517 41.514 42.059 -0.047 0.000 0.896 310 L HN 0.435 nan 8.230 nan 0.000 0.433 311 S N 0.040 115.713 115.700 -0.045 0.000 2.383 311 S HA -0.237 4.245 4.470 0.020 0.000 0.227 311 S C 1.978 176.632 174.600 0.090 0.000 1.026 311 S CA 1.275 59.502 58.200 0.044 0.000 0.981 311 S CB -0.731 62.526 63.200 0.094 0.000 0.818 311 S HN 0.609 nan 8.310 nan 0.000 0.472 312 Y N 1.248 121.600 120.300 0.086 0.000 2.523 312 Y HA 0.427 4.988 4.550 0.019 0.000 0.279 312 Y C 2.052 177.998 175.900 0.077 0.000 1.139 312 Y CA -0.099 58.044 58.100 0.072 0.000 1.296 312 Y CB -0.884 37.605 38.460 0.050 0.000 1.045 312 Y HN 0.229 nan 8.280 nan 0.000 0.538 313 Q N 0.562 120.332 119.800 -0.051 0.000 2.016 313 Q HA -0.170 4.182 4.340 0.020 0.000 0.200 313 Q C 2.254 178.325 176.000 0.118 0.000 0.978 313 Q CA 1.694 57.533 55.803 0.060 0.000 0.833 313 Q CB -0.210 28.483 28.738 -0.075 0.000 0.895 313 Q HN 0.346 nan 8.270 nan 0.000 0.427 314 R N 1.002 121.534 120.500 0.053 0.000 2.103 314 R HA -0.165 4.187 4.340 0.020 0.000 0.242 314 R C 1.917 178.240 176.300 0.039 0.000 1.142 314 R CA 1.820 57.928 56.100 0.012 0.000 0.960 314 R CB -0.661 29.605 30.300 -0.058 0.000 0.858 314 R HN 0.282 nan 8.270 nan 0.000 0.439 315 A N -0.358 122.528 122.820 0.110 0.000 1.968 315 A HA 0.125 4.457 4.320 0.020 0.000 0.217 315 A C 2.294 179.962 177.584 0.139 0.000 1.169 315 A CA 1.348 53.478 52.037 0.154 0.000 0.638 315 A CB -0.758 18.361 19.000 0.197 0.000 0.812 315 A HN 0.476 nan 8.150 nan 0.000 0.446 316 A N -1.272 121.652 122.820 0.173 0.000 1.872 316 A HA -0.090 4.242 4.320 0.020 0.000 0.214 316 A C 1.968 179.629 177.584 0.129 0.000 1.187 316 A CA 1.432 53.557 52.037 0.146 0.000 0.614 316 A CB -0.936 18.184 19.000 0.200 0.000 0.826 316 A HN 0.820 nan 8.150 nan 0.000 0.442 317 W N 1.068 122.363 121.300 -0.009 0.000 2.333 317 W HA -0.234 4.438 4.660 0.018 0.000 0.316 317 W C 1.979 178.469 176.519 -0.048 0.000 1.215 317 W CA 2.322 59.640 57.345 -0.045 0.000 1.278 317 W CB -0.282 29.123 29.460 -0.092 0.000 1.154 317 W HN 0.400 nan 8.180 nan 0.000 0.486 318 E N 0.480 120.629 120.200 -0.084 0.000 2.065 318 E HA -0.298 4.064 4.350 0.020 0.000 0.201 318 E C 1.998 178.459 176.600 -0.231 0.000 1.016 318 E CA 2.296 58.557 56.400 -0.232 0.000 0.818 318 E CB -0.882 28.812 29.700 -0.009 0.000 0.749 318 E HN 0.349 nan 8.360 nan 0.000 0.453 319 I N 0.649 121.154 120.570 -0.109 0.000 2.353 319 I HA -0.178 4.004 4.170 0.020 0.000 0.248 319 I C 1.224 177.266 176.117 -0.125 0.000 1.119 319 I CA 1.473 62.723 61.300 -0.082 0.000 1.417 319 I CB -0.261 37.723 38.000 -0.027 0.000 1.078 319 I HN 0.032 nan 8.210 nan 0.000 0.421 320 D N -0.060 120.245 120.400 -0.158 0.000 2.218 320 D HA -0.094 4.558 4.640 0.020 0.000 0.204 320 D C 2.158 178.307 176.300 -0.251 0.000 0.976 320 D CA 1.152 55.060 54.000 -0.154 0.000 0.853 320 D CB -0.061 40.674 40.800 -0.108 0.000 0.939 320 D HN 0.289 nan 8.370 nan 0.000 0.481 321 S N -0.809 114.630 115.700 -0.435 0.000 2.607 321 S HA 0.215 4.696 4.470 0.020 0.000 0.224 321 S C 1.403 175.836 174.600 -0.278 0.000 0.969 321 S CA 0.559 58.466 58.200 -0.489 0.000 0.927 321 S CB 0.361 63.021 63.200 -0.901 0.000 0.772 321 S HN 0.434 nan 8.310 nan 0.000 0.533 322 G N 2.122 110.805 108.800 -0.194 0.000 2.212 322 G HA2 -0.235 3.737 3.960 0.020 0.000 0.255 322 G HA3 -0.235 3.737 3.960 0.020 0.000 0.255 322 G C -0.201 174.642 174.900 -0.095 0.000 1.062 322 G CA -0.391 44.640 45.100 -0.114 0.000 0.815 322 G HN 0.453 nan 8.290 nan 0.000 0.497 323 R N -0.953 119.486 120.500 -0.102 0.000 2.744 323 R HA 0.531 4.883 4.340 0.020 0.000 0.279 323 R C 0.321 176.616 176.300 -0.009 0.000 0.977 323 R CA -1.166 54.902 56.100 -0.053 0.000 0.906 323 R CB 1.678 31.942 30.300 -0.059 0.000 1.197 323 R HN 0.242 nan 8.270 nan 0.000 0.463 324 R N 2.211 122.724 120.500 0.021 0.000 2.458 324 R HA -0.032 4.320 4.340 0.020 0.000 0.303 324 R C 0.441 176.806 176.300 0.108 0.000 1.013 324 R CA 0.214 56.344 56.100 0.050 0.000 1.026 324 R CB 0.373 30.700 30.300 0.045 0.000 0.948 324 R HN 0.672 nan 8.270 nan 0.000 0.417 325 N N 2.790 121.567 118.700 0.127 0.000 2.204 325 N HA -0.029 4.723 4.740 0.020 0.000 0.219 325 N C 0.222 175.864 175.510 0.220 0.000 1.151 325 N CA -0.151 53.033 53.050 0.223 0.000 0.867 325 N CB 0.454 39.049 38.487 0.179 0.000 1.043 325 N HN 0.489 nan 8.380 nan 0.000 0.516 326 T N 0.480 115.132 114.554 0.163 0.000 2.620 326 T HA -0.282 4.080 4.350 0.020 0.000 0.267 326 T C 1.290 176.083 174.700 0.156 0.000 1.044 326 T CA 1.956 64.143 62.100 0.145 0.000 1.161 326 T CB -0.643 68.300 68.868 0.126 0.000 0.862 326 T HN 0.416 nan 8.240 nan 0.000 0.438 327 Y N 0.969 121.276 120.300 0.011 0.000 2.097 327 Y HA -0.232 4.327 4.550 0.016 0.000 0.282 327 Y C 2.211 178.063 175.900 -0.080 0.000 1.152 327 Y CA 1.129 59.177 58.100 -0.086 0.000 1.136 327 Y CB -0.750 37.577 38.460 -0.222 0.000 0.975 327 Y HN 0.249 nan 8.280 nan 0.000 0.498 328 Y N -0.298 120.014 120.300 0.019 0.000 2.242 328 Y HA -0.095 4.469 4.550 0.023 0.000 0.291 328 Y C 2.682 178.570 175.900 -0.020 0.000 1.137 328 Y CA 1.248 59.317 58.100 -0.051 0.000 1.181 328 Y CB -1.128 37.386 38.460 0.091 0.000 0.989 328 Y HN 0.239 nan 8.280 nan 0.000 0.527 329 A N -1.169 121.756 122.820 0.176 0.000 1.969 329 A HA -0.131 4.201 4.320 0.020 0.000 0.218 329 A C 2.393 180.012 177.584 0.058 0.000 1.169 329 A CA 1.797 53.904 52.037 0.118 0.000 0.635 329 A CB -0.777 18.287 19.000 0.107 0.000 0.810 329 A HN 0.360 nan 8.150 nan 0.000 0.445 330 S N -0.367 115.348 115.700 0.024 0.000 2.371 330 S HA -0.009 4.473 4.470 0.020 0.000 0.224 330 S C 1.802 176.389 174.600 -0.022 0.000 1.029 330 S CA 1.037 59.234 58.200 -0.006 0.000 0.978 330 S CB -0.385 62.813 63.200 -0.003 0.000 0.833 330 S HN 0.545 nan 8.310 nan 0.000 0.466 331 I N 1.707 122.229 120.570 -0.080 0.000 2.163 331 I HA -0.263 3.919 4.170 0.020 0.000 0.243 331 I C 2.688 178.832 176.117 0.046 0.000 1.085 331 I CA 1.258 62.513 61.300 -0.075 0.000 1.347 331 I CB -0.479 37.405 38.000 -0.193 0.000 1.044 331 I HN 0.271 nan 8.210 nan 0.000 0.408 332 A N 0.401 123.267 122.820 0.078 0.000 1.858 332 A HA -0.239 4.093 4.320 0.020 0.000 0.216 332 A C 2.404 180.061 177.584 0.122 0.000 1.190 332 A CA 1.630 53.751 52.037 0.140 0.000 0.617 332 A CB -0.518 18.583 19.000 0.169 0.000 0.827 332 A HN 0.213 nan 8.150 nan 0.000 0.443 333 K N -0.003 120.441 120.400 0.073 0.000 2.026 333 K HA -0.110 4.221 4.320 0.020 0.000 0.208 333 K C 2.225 178.854 176.600 0.048 0.000 1.048 333 K CA 1.550 57.861 56.287 0.040 0.000 0.929 333 K CB -0.579 31.921 32.500 -0.001 0.000 0.713 333 K HN 0.370 nan 8.250 nan 0.000 0.439 334 A N 0.170 123.022 122.820 0.054 0.000 1.858 334 A HA -0.206 4.125 4.320 0.020 0.000 0.216 334 A C 2.233 179.875 177.584 0.097 0.000 1.190 334 A CA 1.576 53.650 52.037 0.062 0.000 0.617 334 A CB -0.976 18.055 19.000 0.052 0.000 0.827 334 A HN 0.462 nan 8.150 nan 0.000 0.443 335 Y N 0.480 120.778 120.300 -0.003 0.000 2.163 335 Y HA -0.041 4.520 4.550 0.017 0.000 0.288 335 Y C 2.748 178.649 175.900 0.002 0.000 1.136 335 Y CA 1.171 59.270 58.100 -0.002 0.000 1.147 335 Y CB -0.690 37.767 38.460 -0.005 0.000 0.987 335 Y HN 0.303 nan 8.280 nan 0.000 0.509 336 A N 0.310 123.119 122.820 -0.019 0.000 1.940 336 A HA -0.148 4.184 4.320 0.020 0.000 0.219 336 A C 2.421 179.911 177.584 -0.158 0.000 1.176 336 A CA 2.016 53.988 52.037 -0.109 0.000 0.631 336 A CB -1.473 17.520 19.000 -0.012 0.000 0.814 336 A HN 0.581 nan 8.150 nan 0.000 0.446 337 A N -0.140 122.633 122.820 -0.079 0.000 1.902 337 A HA -0.161 4.171 4.320 0.020 0.000 0.217 337 A C 1.805 179.370 177.584 -0.033 0.000 1.181 337 A CA 1.928 53.960 52.037 -0.009 0.000 0.623 337 A CB -0.536 18.519 19.000 0.092 0.000 0.818 337 A HN 0.458 nan 8.150 nan 0.000 0.443 338 D N 0.145 120.495 120.400 -0.083 0.000 2.077 338 D HA -0.138 4.514 4.640 0.020 0.000 0.196 338 D C 1.906 178.114 176.300 -0.153 0.000 0.986 338 D CA 1.806 55.747 54.000 -0.098 0.000 0.829 338 D CB -0.519 40.229 40.800 -0.086 0.000 0.983 338 D HN 0.602 nan 8.370 nan 0.000 0.453 339 I N -0.480 119.913 120.570 -0.296 0.000 2.361 339 I HA -0.080 4.102 4.170 0.020 0.000 0.251 339 I C 2.096 178.120 176.117 -0.155 0.000 1.133 339 I CA 1.278 62.414 61.300 -0.273 0.000 1.413 339 I CB -0.751 36.973 38.000 -0.459 0.000 1.073 339 I HN -0.105 nan 8.210 nan 0.000 0.424 340 A N 1.253 123.989 122.820 -0.140 0.000 1.908 340 A HA -0.241 4.091 4.320 0.020 0.000 0.218 340 A C 2.094 179.653 177.584 -0.041 0.000 1.181 340 A CA 2.407 54.390 52.037 -0.090 0.000 0.627 340 A CB -1.253 17.677 19.000 -0.116 0.000 0.818 340 A HN 0.608 nan 8.150 nan 0.000 0.445 341 N N -0.528 118.153 118.700 -0.031 0.000 2.171 341 N HA -0.103 4.649 4.740 0.020 0.000 0.184 341 N C 2.004 177.501 175.510 -0.021 0.000 1.021 341 N CA 1.505 54.547 53.050 -0.013 0.000 0.854 341 N CB -0.206 38.279 38.487 -0.003 0.000 0.994 341 N HN 0.656 nan 8.380 nan 0.000 0.426 342 Q N -0.101 119.677 119.800 -0.036 0.000 2.079 342 Q HA -0.056 4.296 4.340 0.020 0.000 0.200 342 Q C 1.628 177.618 176.000 -0.016 0.000 0.974 342 Q CA 0.891 56.678 55.803 -0.025 0.000 0.840 342 Q CB -0.112 28.605 28.738 -0.035 0.000 0.898 342 Q HN 0.241 nan 8.270 nan 0.000 0.430 343 L N 0.699 121.907 121.223 -0.026 0.000 2.046 343 L HA -0.156 4.196 4.340 0.020 0.000 0.208 343 L C 2.357 179.224 176.870 -0.006 0.000 1.077 343 L CA 1.789 56.623 54.840 -0.011 0.000 0.747 343 L CB -0.825 41.221 42.059 -0.021 0.000 0.896 343 L HN 0.193 nan 8.230 nan 0.000 0.432 344 A N -2.047 120.762 122.820 -0.017 0.000 1.933 344 A HA -0.234 4.098 4.320 0.020 0.000 0.218 344 A C 2.491 180.066 177.584 -0.016 0.000 1.175 344 A CA 2.264 54.286 52.037 -0.024 0.000 0.628 344 A CB -0.900 18.084 19.000 -0.026 0.000 0.814 344 A HN 0.399 nan 8.150 nan 0.000 0.444 345 T N -1.119 113.433 114.554 -0.004 0.000 2.942 345 T HA -0.068 4.294 4.350 0.020 0.000 0.265 345 T C 1.368 176.080 174.700 0.021 0.000 1.062 345 T CA 1.467 63.571 62.100 0.008 0.000 1.139 345 T CB -0.407 68.466 68.868 0.009 0.000 0.883 345 T HN 0.408 nan 8.240 nan 0.000 0.468 346 D N 0.881 121.295 120.400 0.025 0.000 2.234 346 D HA 0.160 4.811 4.640 0.020 0.000 0.205 346 D C 2.183 178.526 176.300 0.070 0.000 0.962 346 D CA 0.929 54.956 54.000 0.045 0.000 0.855 346 D CB -0.266 40.560 40.800 0.043 0.000 0.951 346 D HN 0.490 nan 8.370 nan 0.000 0.500 347 A N 0.415 123.271 122.820 0.060 0.000 1.897 347 A HA -0.081 4.251 4.320 0.020 0.000 0.215 347 A C 2.423 180.072 177.584 0.109 0.000 1.181 347 A CA 0.810 52.907 52.037 0.100 0.000 0.620 347 A CB -0.604 18.420 19.000 0.040 0.000 0.821 347 A HN 0.120 nan 8.150 nan 0.000 0.443 348 V N -0.010 119.913 119.914 0.015 0.000 2.407 348 V HA -0.281 3.851 4.120 0.020 0.000 0.248 348 V C 2.733 178.871 176.094 0.073 0.000 1.055 348 V CA 2.350 64.645 62.300 -0.007 0.000 1.049 348 V CB -0.720 31.099 31.823 -0.007 0.000 0.662 348 V HN 0.696 nan 8.190 nan 0.000 0.455 349 Q N 0.210 120.055 119.800 0.075 0.000 2.050 349 Q HA -0.163 4.189 4.340 0.020 0.000 0.202 349 Q C 2.105 178.168 176.000 0.105 0.000 0.980 349 Q CA 2.224 58.071 55.803 0.072 0.000 0.840 349 Q CB -0.590 28.181 28.738 0.055 0.000 0.898 349 Q HN 0.443 nan 8.270 nan 0.000 0.424 350 V N 0.173 120.175 119.914 0.147 0.000 2.469 350 V HA -0.211 3.921 4.120 0.020 0.000 0.251 350 V C 1.784 177.970 176.094 0.154 0.000 1.064 350 V CA 1.643 64.042 62.300 0.165 0.000 1.066 350 V CB -0.613 31.320 31.823 0.183 0.000 0.667 350 V HN 0.329 nan 8.190 nan 0.000 0.461 351 F N 0.370 120.242 119.950 -0.129 0.000 2.502 351 F HA 0.318 4.857 4.527 0.020 0.000 0.298 351 F C 1.848 177.507 175.800 -0.235 0.000 1.111 351 F CA 0.802 58.524 58.000 -0.464 0.000 1.445 351 F CB -0.691 37.966 39.000 -0.572 0.000 1.081 351 F HN 0.298 nan 8.300 nan 0.000 0.558 352 G N 0.419 109.263 108.800 0.073 0.000 2.574 352 G HA2 -0.345 3.627 3.960 0.020 0.000 0.286 352 G HA3 -0.345 3.627 3.960 0.020 0.000 0.286 352 G C 1.384 176.292 174.900 0.014 0.000 1.212 352 G CA 0.001 45.127 45.100 0.042 0.000 0.979 352 G HN 0.543 nan 8.290 nan 0.000 0.557 353 G N -0.188 108.612 108.800 0.000 0.000 2.450 353 G HA2 -0.179 3.793 3.960 0.020 0.000 0.220 353 G HA3 -0.179 3.793 3.960 0.020 0.000 0.220 353 G C 1.518 176.412 174.900 -0.010 0.000 1.130 353 G CA 1.656 46.761 45.100 0.009 0.000 0.760 353 G HN 0.813 nan 8.290 nan 0.000 0.557 354 N N 0.284 118.891 118.700 -0.155 0.000 2.244 354 N HA -0.023 4.729 4.740 0.020 0.000 0.183 354 N C 2.359 177.642 175.510 -0.378 0.000 1.016 354 N CA 0.591 53.341 53.050 -0.501 0.000 0.866 354 N CB -0.160 37.678 38.487 -1.082 0.000 0.980 354 N HN 0.323 nan 8.380 nan 0.000 0.430 355 G N 0.215 108.913 108.800 -0.170 0.000 2.432 355 G HA2 -0.250 3.722 3.960 0.020 0.000 0.219 355 G HA3 -0.250 3.722 3.960 0.020 0.000 0.219 355 G C 1.120 176.008 174.900 -0.019 0.000 1.135 355 G CA 0.215 45.225 45.100 -0.150 0.000 0.767 355 G HN 0.291 nan 8.290 nan 0.000 0.550 356 F N 1.196 121.087 119.950 -0.099 0.000 2.710 356 F HA 0.264 4.802 4.527 0.019 0.000 0.298 356 F C 1.019 176.803 175.800 -0.028 0.000 1.137 356 F CA -0.479 57.487 58.000 -0.056 0.000 1.444 356 F CB 0.114 39.091 39.000 -0.038 0.000 1.111 356 F HN 0.028 nan 8.300 nan 0.000 0.580 357 N N 0.095 118.823 118.700 0.047 0.000 2.479 357 N HA -0.007 4.744 4.740 0.020 0.000 0.285 357 N C 0.726 176.273 175.510 0.062 0.000 1.075 357 N CA 0.198 53.286 53.050 0.062 0.000 0.967 357 N CB 1.658 40.261 38.487 0.194 0.000 1.137 357 N HN -0.062 nan 8.380 nan 0.000 0.472 358 T N 2.066 116.614 114.554 -0.009 0.000 3.051 358 T HA -0.059 4.302 4.350 0.020 0.000 0.269 358 T C 1.110 175.789 174.700 -0.036 0.000 1.127 358 T CA 1.072 63.142 62.100 -0.051 0.000 1.107 358 T CB 0.014 68.837 68.868 -0.076 0.000 0.898 358 T HN 0.569 nan 8.240 nan 0.000 0.517 359 E N -0.614 119.588 120.200 0.003 0.000 2.478 359 E HA 0.134 4.496 4.350 0.020 0.000 0.194 359 E C -0.650 175.720 176.600 -0.383 0.000 1.045 359 E CA 0.104 56.408 56.400 -0.159 0.000 0.868 359 E CB 0.293 29.883 29.700 -0.183 0.000 0.885 359 E HN 0.507 nan 8.360 nan 0.000 0.505 360 Y N -0.470 119.781 120.300 -0.082 0.000 2.457 360 Y HA 0.271 4.833 4.550 0.020 0.000 0.333 360 Y C -1.499 174.270 175.900 -0.218 0.000 1.119 360 Y CA -2.438 55.579 58.100 -0.139 0.000 1.143 360 Y CB 1.200 39.547 38.460 -0.189 0.000 1.230 360 Y HN -0.081 nan 8.280 nan 0.000 0.469 361 P HA -0.070 nan 4.420 nan 0.000 0.245 361 P C 0.838 177.999 177.300 -0.231 0.000 1.212 361 P CA 0.900 63.901 63.100 -0.164 0.000 0.774 361 P CB 0.260 31.889 31.700 -0.118 0.000 0.999 362 V N -1.630 118.068 119.914 -0.361 0.000 2.992 362 V HA -0.059 4.073 4.120 0.020 0.000 0.250 362 V C 2.381 178.348 176.094 -0.213 0.000 1.090 362 V CA 1.100 63.203 62.300 -0.329 0.000 1.101 362 V CB -1.221 30.289 31.823 -0.521 0.000 0.743 362 V HN 0.077 nan 8.190 nan 0.000 0.468 363 E N 2.372 122.459 120.200 -0.189 0.000 2.110 363 E HA -0.259 4.103 4.350 0.020 0.000 0.193 363 E C 2.134 178.664 176.600 -0.117 0.000 0.988 363 E CA 1.950 58.269 56.400 -0.135 0.000 0.804 363 E CB -0.634 28.976 29.700 -0.149 0.000 0.745 363 E HN 0.669 nan 8.360 nan 0.000 0.458 364 K N 0.297 120.626 120.400 -0.119 0.000 2.063 364 K HA -0.171 4.161 4.320 0.020 0.000 0.208 364 K C 1.877 178.424 176.600 -0.088 0.000 1.048 364 K CA 1.348 57.576 56.287 -0.098 0.000 0.928 364 K CB -0.131 32.313 32.500 -0.092 0.000 0.713 364 K HN 0.141 nan 8.250 nan 0.000 0.442 365 L N 1.288 122.452 121.223 -0.098 0.000 2.042 365 L HA -0.139 4.213 4.340 0.020 0.000 0.210 365 L C 2.564 179.399 176.870 -0.058 0.000 1.076 365 L CA 1.732 56.523 54.840 -0.081 0.000 0.749 365 L CB -0.673 41.324 42.059 -0.104 0.000 0.893 365 L HN 0.373 nan 8.230 nan 0.000 0.432 366 M N -1.255 118.305 119.600 -0.066 0.000 2.117 366 M HA -0.225 4.267 4.480 0.020 0.000 0.262 366 M C 2.435 178.707 176.300 -0.047 0.000 1.065 366 M CA 1.603 56.875 55.300 -0.046 0.000 1.114 366 M CB -0.043 32.533 32.600 -0.040 0.000 1.361 366 M HN 0.091 nan 8.290 nan 0.000 0.408 367 R N -0.019 120.443 120.500 -0.063 0.000 2.073 367 R HA -0.109 4.243 4.340 0.020 0.000 0.229 367 R C 1.725 177.974 176.300 -0.084 0.000 1.120 367 R CA 1.563 57.619 56.100 -0.073 0.000 0.967 367 R CB -0.366 29.886 30.300 -0.080 0.000 0.862 367 R HN 0.408 nan 8.270 nan 0.000 0.436 368 D N 0.737 121.090 120.400 -0.078 0.000 2.097 368 D HA -0.102 4.550 4.640 0.020 0.000 0.195 368 D C 1.805 178.058 176.300 -0.078 0.000 0.989 368 D CA 1.545 55.492 54.000 -0.090 0.000 0.827 368 D CB -0.318 40.449 40.800 -0.055 0.000 0.966 368 D HN 0.202 nan 8.370 nan 0.000 0.456 369 A N 0.616 123.441 122.820 0.010 0.000 2.024 369 A HA -0.226 4.106 4.320 0.020 0.000 0.220 369 A C 2.012 179.645 177.584 0.081 0.000 1.164 369 A CA 1.737 53.848 52.037 0.124 0.000 0.643 369 A CB -0.420 18.623 19.000 0.072 0.000 0.806 369 A HN 0.050 nan 8.150 nan 0.000 0.451 370 K N 0.603 120.984 120.400 -0.032 0.000 2.147 370 K HA -0.143 4.189 4.320 0.020 0.000 0.205 370 K C 1.408 177.942 176.600 -0.109 0.000 1.049 370 K CA 1.709 57.962 56.287 -0.056 0.000 0.936 370 K CB -0.727 31.726 32.500 -0.079 0.000 0.722 370 K HN 0.602 nan 8.250 nan 0.000 0.446 371 I N -1.509 118.906 120.570 -0.260 0.000 2.454 371 I HA -0.183 3.999 4.170 0.020 0.000 0.254 371 I C 1.561 177.549 176.117 -0.214 0.000 1.156 371 I CA 1.254 62.323 61.300 -0.386 0.000 1.433 371 I CB -1.128 36.405 38.000 -0.778 0.000 1.082 371 I HN -0.040 nan 8.210 nan 0.000 0.432 372 Y N 1.316 121.618 120.300 0.004 0.000 2.384 372 Y HA -0.158 4.403 4.550 0.018 0.000 0.289 372 Y C 2.420 178.377 175.900 0.094 0.000 1.152 372 Y CA 1.435 59.619 58.100 0.141 0.000 1.258 372 Y CB -0.811 37.690 38.460 0.070 0.000 0.979 372 Y HN 0.373 nan 8.280 nan 0.000 0.549 373 Q N -1.139 118.750 119.800 0.149 0.000 2.360 373 Q HA 0.132 4.483 4.340 0.020 0.000 0.202 373 Q C 1.262 177.288 176.000 0.044 0.000 0.915 373 Q CA 0.371 56.221 55.803 0.078 0.000 0.943 373 Q CB 0.366 29.129 28.738 0.040 0.000 1.064 373 Q HN 0.533 nan 8.270 nan 0.000 0.511 374 I N -1.211 119.389 120.570 0.050 0.000 3.632 374 I HA 0.020 4.202 4.170 0.020 0.000 0.246 374 I C 0.471 176.629 176.117 0.068 0.000 1.125 374 I CA -0.403 60.907 61.300 0.017 0.000 1.519 374 I CB 0.045 38.006 38.000 -0.065 0.000 1.555 374 I HN 0.054 nan 8.210 nan 0.000 0.452 375 Y N 2.824 123.045 120.300 -0.131 0.000 2.379 375 Y HA 0.197 4.758 4.550 0.019 0.000 0.337 375 Y C 0.408 176.248 175.900 -0.099 0.000 1.238 375 Y CA -1.526 56.504 58.100 -0.116 0.000 1.405 375 Y CB -0.020 38.356 38.460 -0.141 0.000 1.310 375 Y HN 0.209 nan 8.280 nan 0.000 0.569 376 E N 1.930 121.905 120.200 -0.375 0.000 2.246 376 E HA -0.139 4.223 4.350 0.020 0.000 0.211 376 E C 0.289 176.659 176.600 -0.384 0.000 1.278 376 E CA 1.517 57.608 56.400 -0.517 0.000 0.694 376 E CB -1.710 27.537 29.700 -0.756 0.000 1.166 376 E HN 1.628 nan 8.360 nan 0.000 0.370 377 G N 0.496 109.130 108.800 -0.276 0.000 3.313 377 G HA2 -0.193 3.779 3.960 0.020 0.000 0.563 377 G HA3 -0.193 3.779 3.960 0.020 0.000 0.563 377 G C 0.463 175.307 174.900 -0.093 0.000 1.037 377 G CA 0.570 45.555 45.100 -0.191 0.000 0.848 377 G HN 0.831 nan 8.290 nan 0.000 0.416 378 T N 0.119 114.645 114.554 -0.047 0.000 2.649 378 T HA 0.511 4.873 4.350 0.020 0.000 0.337 378 T C 2.055 176.752 174.700 -0.006 0.000 1.070 378 T CA 0.873 62.965 62.100 -0.013 0.000 1.052 378 T CB 0.856 69.721 68.868 -0.005 0.000 0.994 378 T HN 2.066 nan 8.240 nan 0.000 0.544 379 A N 0.723 123.548 122.820 0.009 0.000 1.908 379 A HA -0.105 4.227 4.320 0.020 0.000 0.218 379 A C 2.486 180.078 177.584 0.013 0.000 1.181 379 A CA 1.897 53.943 52.037 0.015 0.000 0.627 379 A CB -1.123 17.889 19.000 0.019 0.000 0.818 379 A HN 0.852 nan 8.150 nan 0.000 0.445 380 Q N -0.515 119.292 119.800 0.012 0.000 2.016 380 Q HA -0.077 4.275 4.340 0.020 0.000 0.200 380 Q C 1.885 177.894 176.000 0.016 0.000 0.978 380 Q CA 1.470 57.282 55.803 0.015 0.000 0.833 380 Q CB -0.529 28.219 28.738 0.016 0.000 0.895 380 Q HN 0.593 nan 8.270 nan 0.000 0.427 381 I N 0.724 121.300 120.570 0.010 0.000 2.194 381 I HA -0.323 3.859 4.170 0.020 0.000 0.246 381 I C 2.135 178.258 176.117 0.009 0.000 1.093 381 I CA 1.499 62.805 61.300 0.009 0.000 1.355 381 I CB -0.529 37.466 38.000 -0.008 0.000 1.046 381 I HN 0.231 nan 8.210 nan 0.000 0.413 382 Q N 0.069 119.869 119.800 -0.000 0.000 2.084 382 Q HA -0.159 4.193 4.340 0.020 0.000 0.202 382 Q C 2.305 178.316 176.000 0.019 0.000 0.978 382 Q CA 1.211 57.015 55.803 0.003 0.000 0.844 382 Q CB -0.464 28.273 28.738 -0.001 0.000 0.898 382 Q HN 0.467 nan 8.270 nan 0.000 0.426 383 R N 0.351 120.864 120.500 0.022 0.000 2.148 383 R HA 0.032 4.384 4.340 0.020 0.000 0.227 383 R C 2.275 178.600 176.300 0.042 0.000 1.103 383 R CA 0.560 56.676 56.100 0.027 0.000 0.983 383 R CB -0.750 29.563 30.300 0.022 0.000 0.874 383 R HN 0.353 nan 8.270 nan 0.000 0.451 384 I N 0.512 121.108 120.570 0.043 0.000 2.202 384 I HA -0.219 3.963 4.170 0.020 0.000 0.242 384 I C 2.233 178.394 176.117 0.073 0.000 1.091 384 I CA 1.164 62.498 61.300 0.056 0.000 1.368 384 I CB -0.240 37.792 38.000 0.053 0.000 1.058 384 I HN -0.019 nan 8.210 nan 0.000 0.410 385 I N 0.757 121.369 120.570 0.070 0.000 2.142 385 I HA -0.312 3.870 4.170 0.020 0.000 0.240 385 I C 2.505 178.695 176.117 0.121 0.000 1.078 385 I CA 1.700 63.053 61.300 0.089 0.000 1.343 385 I CB -0.395 37.647 38.000 0.071 0.000 1.046 385 I HN 0.140 nan 8.210 nan 0.000 0.405 386 I N 1.098 121.732 120.570 0.107 0.000 2.118 386 I HA -0.352 3.830 4.170 0.020 0.000 0.241 386 I C 2.895 179.143 176.117 0.219 0.000 1.070 386 I CA 1.662 63.054 61.300 0.154 0.000 1.327 386 I CB -0.645 37.384 38.000 0.048 0.000 1.034 386 I HN 0.230 nan 8.210 nan 0.000 0.405 387 A N 0.605 123.512 122.820 0.146 0.000 1.883 387 A HA -0.269 4.063 4.320 0.020 0.000 0.217 387 A C 2.488 180.178 177.584 0.178 0.000 1.186 387 A CA 1.916 54.047 52.037 0.157 0.000 0.624 387 A CB -0.734 18.324 19.000 0.096 0.000 0.822 387 A HN 0.360 nan 8.150 nan 0.000 0.444 388 R N -0.655 119.926 120.500 0.136 0.000 2.081 388 R HA -0.141 4.211 4.340 0.020 0.000 0.235 388 R C 1.863 178.228 176.300 0.108 0.000 1.131 388 R CA 1.621 57.788 56.100 0.110 0.000 0.960 388 R CB -0.207 30.152 30.300 0.098 0.000 0.856 388 R HN 0.497 nan 8.270 nan 0.000 0.436 389 E N -0.599 119.686 120.200 0.141 0.000 2.107 389 E HA -0.186 4.176 4.350 0.020 0.000 0.191 389 E C 1.782 178.385 176.600 0.004 0.000 0.982 389 E CA 1.202 57.661 56.400 0.097 0.000 0.809 389 E CB -0.336 29.485 29.700 0.202 0.000 0.756 389 E HN 0.559 nan 8.360 nan 0.000 0.459 390 H N 0.583 119.666 119.070 0.022 0.000 2.363 390 H HA 0.062 4.628 4.556 0.017 0.000 0.301 390 H C 2.067 177.484 175.328 0.147 0.000 1.074 390 H CA 1.392 57.450 56.048 0.016 0.000 1.354 390 H CB -0.196 29.664 29.762 0.163 0.000 1.397 390 H HN 0.023 nan 8.280 nan 0.000 0.516 391 I N 0.331 120.903 120.570 0.003 0.000 2.315 391 I HA -0.149 4.033 4.170 0.020 0.000 0.248 391 I C 2.730 178.869 176.117 0.037 0.000 1.117 391 I CA 1.066 62.363 61.300 -0.006 0.000 1.404 391 I CB -0.571 37.453 38.000 0.041 0.000 1.071 391 I HN 0.514 nan 8.210 nan 0.000 0.419 392 G N 1.017 109.818 108.800 0.001 0.000 2.469 392 G HA2 -0.272 3.700 3.960 0.020 0.000 0.220 392 G HA3 -0.272 3.700 3.960 0.020 0.000 0.220 392 G C 1.725 176.582 174.900 -0.073 0.000 1.136 392 G CA 0.587 45.673 45.100 -0.023 0.000 0.759 392 G HN 0.360 nan 8.290 nan 0.000 0.562 393 R N -1.000 119.414 120.500 -0.145 0.000 2.328 393 R HA 0.027 4.379 4.340 0.020 0.000 0.207 393 R C 0.484 176.510 176.300 -0.456 0.000 1.056 393 R CA 0.451 56.363 56.100 -0.313 0.000 1.016 393 R CB -0.092 29.944 30.300 -0.440 0.000 0.872 393 R HN 0.491 nan 8.270 nan 0.000 0.471 394 Y N 0.142 120.335 120.300 -0.178 0.000 2.801 394 Y HA 0.314 4.879 4.550 0.024 0.000 0.318 394 Y C -0.287 175.563 175.900 -0.083 0.000 1.073 394 Y CA -0.353 57.668 58.100 -0.131 0.000 1.360 394 Y CB 0.335 38.705 38.460 -0.151 0.000 1.220 394 Y HN -0.195 nan 8.280 nan 0.000 0.536 395 K N 0.000 120.392 120.400 -0.014 0.000 2.780 395 K HA 0.000 4.332 4.320 0.020 0.000 0.191 395 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 395 K CB 0.000 32.503 32.500 0.005 0.000 1.064 395 K HN 0.000 nan 8.250 nan 0.000 0.543