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 3c50_1_B DATA FIRST_RESID 30 DATA SEQUENCE SRDRKYLARL KLPPLSKCEA LRESLDLGFE GMCLEQPIGK RLFQQFLRTH DATA SEQUENCE EQHGPALQLW KDIEDYDTAD DALRPQKAQA LRAAYLEPQA QLFCSFLDAE DATA SEQUENCE TVARARAGAG DGLFQPLLRA VLAHLGQAPF QEFLDSLYFL RFLQWKWLEA DATA SEQUENCE QPMGEDWFLD FRVLGRGGFG EVFACQMKAT GKLYACKKLN KKRLKKRKGY DATA SEQUENCE QGAMVEKKIL AKVHSRFIVS LAYAFETKTD LCLVMTIMNG GDIRYHIYNV DATA SEQUENCE DEDNPGFQEP RAIFYTAQIV SGLEHLHQRN IIYRDLKPEN VLLDDDGNVR DATA SEQUENCE ISDLGLAVEL KAGQTKTKGY AGTPGFMAPE LLLGEEYDFS VDYFALGVTL DATA SEQUENCE YEMIAARGPF RARGEKVENK ELKQRVLEQA VTYPDKFSPA SKDFCEALLQ DATA SEQUENCE KDPEKRLGFR DGSCDGLRTH PLFRDISWRQ LEAGMLTPPF VPDSRTVYAX DATA SEQUENCE XXXXXXXFST VKGVAFEKAD TEFFQEFASG TCPIPWQEEM IETGVFGDLN DATA SEQUENCE VWRP 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.601 174.600 0.002 0.000 1.055 30 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 30 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 31 R N 0.827 121.334 120.500 0.012 0.000 2.459 31 R HA 0.553 4.857 4.340 -0.059 0.000 0.281 31 R C -0.978 175.332 176.300 0.017 0.000 1.050 31 R CA -0.795 55.318 56.100 0.022 0.000 1.055 31 R CB 0.503 30.824 30.300 0.035 0.000 1.045 31 R HN 0.682 nan 8.270 nan 0.000 0.495 32 D N 2.113 122.527 120.400 0.024 0.000 2.380 32 D HA 0.040 4.645 4.640 -0.059 0.000 0.230 32 D C 1.189 177.507 176.300 0.029 0.000 1.154 32 D CA -0.512 53.508 54.000 0.032 0.000 0.859 32 D CB 0.828 41.666 40.800 0.063 0.000 1.045 32 D HN 0.557 nan 8.370 nan 0.000 0.495 33 R N 3.834 124.334 120.500 0.000 0.000 2.117 33 R HA -0.198 4.106 4.340 -0.059 0.000 0.243 33 R C 1.699 177.958 176.300 -0.068 0.000 1.143 33 R CA 1.041 57.129 56.100 -0.021 0.000 0.968 33 R CB -0.249 30.036 30.300 -0.025 0.000 0.863 33 R HN 0.313 nan 8.270 nan 0.000 0.444 34 K N 0.422 120.752 120.400 -0.117 0.000 2.032 34 K HA -0.197 4.087 4.320 -0.059 0.000 0.209 34 K C 1.624 177.964 176.600 -0.433 0.000 1.048 34 K CA 1.849 57.971 56.287 -0.274 0.000 0.927 34 K CB -0.196 32.091 32.500 -0.354 0.000 0.712 34 K HN 0.301 nan 8.250 nan 0.000 0.441 35 Y N 0.065 120.197 120.300 -0.279 0.000 2.395 35 Y HA -0.093 4.422 4.550 -0.059 0.000 0.293 35 Y C 1.942 177.691 175.900 -0.252 0.000 1.123 35 Y CA 0.365 58.181 58.100 -0.473 0.000 1.227 35 Y CB 0.010 38.067 38.460 -0.672 0.000 1.012 35 Y HN 0.083 nan 8.280 nan 0.000 0.552 36 L N 0.287 121.520 121.223 0.016 0.000 2.083 36 L HA -0.140 4.164 4.340 -0.059 0.000 0.209 36 L C 2.402 179.306 176.870 0.055 0.000 1.083 36 L CA 1.784 56.667 54.840 0.072 0.000 0.752 36 L CB -0.880 41.212 42.059 0.056 0.000 0.899 36 L HN 0.148 nan 8.230 nan 0.000 0.433 37 A N -0.451 122.359 122.820 -0.016 0.000 1.986 37 A HA -0.245 4.039 4.320 -0.059 0.000 0.220 37 A C 2.348 179.943 177.584 0.018 0.000 1.171 37 A CA 1.895 53.919 52.037 -0.023 0.000 0.640 37 A CB -0.591 18.360 19.000 -0.081 0.000 0.811 37 A HN 0.545 nan 8.150 nan 0.000 0.451 38 R N -0.869 119.653 120.500 0.037 0.000 2.299 38 R HA 0.193 4.498 4.340 -0.059 0.000 0.197 38 R C -0.254 176.221 176.300 0.292 0.000 0.971 38 R CA 0.039 56.233 56.100 0.157 0.000 1.030 38 R CB -0.158 30.259 30.300 0.195 0.000 0.932 38 R HN 0.402 nan 8.270 nan 0.000 0.477 39 L N 2.554 123.943 121.223 0.277 0.000 2.387 39 L HA 0.209 4.514 4.340 -0.059 0.000 0.267 39 L C -0.254 176.708 176.870 0.153 0.000 1.197 39 L CA 0.045 55.061 54.840 0.292 0.000 1.070 39 L CB 0.023 42.285 42.059 0.338 0.000 1.349 39 L HN -0.158 nan 8.230 nan 0.000 0.422 40 K N 3.135 123.608 120.400 0.122 0.000 2.375 40 K HA 0.574 4.859 4.320 -0.059 0.000 0.249 40 K C -0.554 176.024 176.600 -0.037 0.000 0.942 40 K CA -0.813 55.483 56.287 0.015 0.000 0.806 40 K CB 3.030 35.538 32.500 0.012 0.000 1.227 40 K HN 0.291 nan 8.250 nan 0.000 0.430 41 L N 3.994 125.114 121.223 -0.172 0.000 2.397 41 L HA 0.281 4.585 4.340 -0.059 0.000 0.271 41 L C -1.613 175.101 176.870 -0.260 0.000 1.148 41 L CA -1.482 53.203 54.840 -0.259 0.000 0.825 41 L CB 0.347 42.197 42.059 -0.350 0.000 1.117 41 L HN 0.354 nan 8.230 nan 0.000 0.456 42 P HA 0.345 nan 4.420 nan 0.000 0.280 42 P C -2.706 174.313 177.300 -0.468 0.000 1.272 42 P CA -1.901 60.819 63.100 -0.634 0.000 0.819 42 P CB 0.139 30.958 31.700 -1.468 0.000 1.122 43 P HA 0.087 nan 4.420 nan 0.000 0.267 43 P C 1.281 178.388 177.300 -0.322 0.000 1.200 43 P CA 0.053 62.972 63.100 -0.301 0.000 0.772 43 P CB 0.732 32.285 31.700 -0.245 0.000 0.855 44 L N 1.826 122.914 121.223 -0.225 0.000 2.127 44 L HA -0.216 4.088 4.340 -0.059 0.000 0.211 44 L C 2.554 179.317 176.870 -0.179 0.000 1.089 44 L CA 2.189 56.914 54.840 -0.192 0.000 0.757 44 L CB -0.896 41.087 42.059 -0.126 0.000 0.899 44 L HN 0.483 nan 8.230 nan 0.000 0.434 45 S N -0.661 114.941 115.700 -0.162 0.000 2.423 45 S HA -0.168 4.267 4.470 -0.059 0.000 0.231 45 S C 1.805 176.324 174.600 -0.136 0.000 1.014 45 S CA 0.660 58.787 58.200 -0.122 0.000 0.965 45 S CB -0.256 62.887 63.200 -0.095 0.000 0.785 45 S HN 0.386 nan 8.310 nan 0.000 0.495 46 K N 0.093 120.352 120.400 -0.236 0.000 2.504 46 K HA 0.118 4.402 4.320 -0.059 0.000 0.195 46 K C 0.814 177.300 176.600 -0.189 0.000 1.036 46 K CA 0.740 56.873 56.287 -0.256 0.000 0.984 46 K CB -0.320 31.851 32.500 -0.548 0.000 0.788 46 K HN 0.496 nan 8.250 nan 0.000 0.488 47 C N 0.915 120.108 119.300 -0.179 0.000 2.906 47 C HA 0.171 4.596 4.460 -0.059 0.000 0.274 47 C C 1.756 176.742 174.990 -0.007 0.000 1.257 47 C CA -0.472 58.516 59.018 -0.050 0.000 1.695 47 C CB -0.322 27.351 27.740 -0.111 0.000 1.958 47 C HN 0.365 nan 8.230 nan 0.000 0.619 48 E N 1.927 122.118 120.200 -0.014 0.000 2.107 48 E HA -0.062 4.253 4.350 -0.059 0.000 0.191 48 E C 2.342 178.958 176.600 0.027 0.000 0.982 48 E CA 1.297 57.698 56.400 0.002 0.000 0.809 48 E CB -0.279 29.416 29.700 -0.007 0.000 0.756 48 E HN 0.656 nan 8.360 nan 0.000 0.459 49 A N 1.507 124.350 122.820 0.039 0.000 1.877 49 A HA -0.162 4.123 4.320 -0.059 0.000 0.216 49 A C 2.247 179.860 177.584 0.048 0.000 1.186 49 A CA 1.218 53.281 52.037 0.043 0.000 0.620 49 A CB -0.673 18.356 19.000 0.048 0.000 0.822 49 A HN 0.237 nan 8.150 nan 0.000 0.443 50 L N -0.029 121.232 121.223 0.065 0.000 2.079 50 L HA -0.151 4.154 4.340 -0.059 0.000 0.210 50 L C 2.441 179.349 176.870 0.063 0.000 1.081 50 L CA 2.411 57.288 54.840 0.061 0.000 0.752 50 L CB -0.652 41.460 42.059 0.088 0.000 0.896 50 L HN 0.488 nan 8.230 nan 0.000 0.433 51 R N -0.676 119.858 120.500 0.057 0.000 2.092 51 R HA -0.161 4.143 4.340 -0.059 0.000 0.231 51 R C 2.199 178.557 176.300 0.097 0.000 1.119 51 R CA 1.602 57.752 56.100 0.084 0.000 0.970 51 R CB -0.142 30.192 30.300 0.057 0.000 0.864 51 R HN 0.511 nan 8.270 nan 0.000 0.440 52 E N -0.236 120.004 120.200 0.066 0.000 2.077 52 E HA -0.154 4.161 4.350 -0.059 0.000 0.193 52 E C 1.820 178.455 176.600 0.058 0.000 0.989 52 E CA 1.754 58.188 56.400 0.057 0.000 0.800 52 E CB 0.081 29.804 29.700 0.039 0.000 0.746 52 E HN 0.438 nan 8.360 nan 0.000 0.452 53 S N 0.183 115.917 115.700 0.055 0.000 2.501 53 S HA 0.001 4.436 4.470 -0.059 0.000 0.220 53 S C 0.815 175.454 174.600 0.065 0.000 0.997 53 S CA -0.326 57.903 58.200 0.048 0.000 0.919 53 S CB -0.005 63.214 63.200 0.031 0.000 0.778 53 S HN 0.065 nan 8.310 nan 0.000 0.523 54 L N 3.129 124.410 121.223 0.096 0.000 2.500 54 L HA 0.380 4.685 4.340 -0.059 0.000 0.272 54 L C -0.771 176.182 176.870 0.138 0.000 1.149 54 L CA 0.461 55.381 54.840 0.133 0.000 0.897 54 L CB 0.499 42.679 42.059 0.202 0.000 1.178 54 L HN 0.029 nan 8.230 nan 0.000 0.473 55 D N 5.882 126.351 120.400 0.115 0.000 2.432 55 D HA 0.370 4.975 4.640 -0.059 0.000 0.265 55 D C -1.253 175.108 176.300 0.102 0.000 1.160 55 D CA -0.037 54.020 54.000 0.095 0.000 0.911 55 D CB 0.296 41.133 40.800 0.061 0.000 1.052 55 D HN 0.398 nan 8.370 nan 0.000 0.508 56 L N 1.932 123.236 121.223 0.135 0.000 2.410 56 L HA 0.651 4.955 4.340 -0.059 0.000 0.270 56 L C 0.902 177.841 176.870 0.114 0.000 0.983 56 L CA -1.045 53.867 54.840 0.120 0.000 0.822 56 L CB 2.293 44.462 42.059 0.183 0.000 1.285 56 L HN 0.263 nan 8.230 nan 0.000 0.409 57 G N 0.379 109.202 108.800 0.039 0.000 2.557 57 G HA2 0.194 4.119 3.960 -0.059 0.000 0.292 57 G HA3 0.194 4.119 3.960 -0.059 0.000 0.292 57 G C 0.351 175.141 174.900 -0.183 0.000 1.237 57 G CA -0.293 44.812 45.100 0.008 0.000 0.978 57 G HN 0.579 nan 8.290 nan 0.000 0.498 58 F N -0.028 119.503 119.950 -0.699 0.000 2.063 58 F HA -0.218 4.273 4.527 -0.060 0.000 0.298 58 F C 2.430 177.804 175.800 -0.710 0.000 1.109 58 F CA 2.703 59.929 58.000 -1.290 0.000 1.212 58 F CB -0.235 37.959 39.000 -1.343 0.000 0.973 58 F HN 0.678 nan 8.300 nan 0.000 0.480 59 E N -0.468 119.340 120.200 -0.654 0.000 2.051 59 E HA -0.131 4.183 4.350 -0.059 0.000 0.192 59 E C 2.526 178.854 176.600 -0.453 0.000 0.991 59 E CA 1.319 57.348 56.400 -0.618 0.000 0.799 59 E CB -0.875 28.642 29.700 -0.304 0.000 0.748 59 E HN 0.507 nan 8.360 nan 0.000 0.449 60 G N 0.977 109.605 108.800 -0.286 0.000 2.421 60 G HA2 -0.301 3.624 3.960 -0.059 0.000 0.216 60 G HA3 -0.301 3.624 3.960 -0.059 0.000 0.216 60 G C 1.554 176.350 174.900 -0.173 0.000 1.171 60 G CA 1.006 46.007 45.100 -0.165 0.000 0.775 60 G HN 0.292 nan 8.290 nan 0.000 0.543 61 M N -0.539 118.916 119.600 -0.241 0.000 2.134 61 M HA 0.020 4.465 4.480 -0.059 0.000 0.262 61 M C 2.053 178.117 176.300 -0.394 0.000 1.076 61 M CA 1.359 56.506 55.300 -0.255 0.000 1.143 61 M CB 0.123 32.616 32.600 -0.179 0.000 1.346 61 M HN 0.253 nan 8.290 nan 0.000 0.421 62 C N -0.324 118.616 119.300 -0.599 0.000 2.912 62 C HA 0.281 4.705 4.460 -0.059 0.000 0.274 62 C C 2.139 176.851 174.990 -0.465 0.000 1.248 62 C CA -0.188 58.457 59.018 -0.622 0.000 1.694 62 C CB -0.593 26.492 27.740 -1.092 0.000 2.024 62 C HN 0.570 nan 8.230 nan 0.000 0.605 63 L N -0.351 120.550 121.223 -0.536 0.000 2.547 63 L HA 0.183 4.487 4.340 -0.059 0.000 0.218 63 L C 2.295 179.066 176.870 -0.166 0.000 1.048 63 L CA 0.786 55.449 54.840 -0.295 0.000 0.859 63 L CB -0.297 41.504 42.059 -0.431 0.000 1.128 63 L HN 0.206 nan 8.230 nan 0.000 0.483 64 E N 0.030 120.114 120.200 -0.194 0.000 2.166 64 E HA 0.012 4.326 4.350 -0.059 0.000 0.192 64 E C 0.341 176.879 176.600 -0.104 0.000 0.967 64 E CA 0.231 56.557 56.400 -0.123 0.000 0.840 64 E CB 0.425 30.057 29.700 -0.113 0.000 0.795 64 E HN 0.385 nan 8.360 nan 0.000 0.470 65 Q N 1.214 120.965 119.800 -0.082 0.000 2.349 65 Q HA 0.103 4.408 4.340 -0.059 0.000 0.254 65 Q C -2.034 173.948 176.000 -0.029 0.000 0.980 65 Q CA -1.851 53.946 55.803 -0.010 0.000 0.924 65 Q CB 1.368 30.190 28.738 0.140 0.000 1.209 65 Q HN -0.014 nan 8.270 nan 0.000 0.445 66 P HA -0.252 nan 4.420 nan 0.000 0.216 66 P C 0.968 178.156 177.300 -0.188 0.000 1.157 66 P CA 1.511 64.529 63.100 -0.137 0.000 0.880 66 P CB 0.227 31.825 31.700 -0.169 0.000 0.791 67 I N -1.183 119.284 120.570 -0.171 0.000 2.202 67 I HA -0.156 3.979 4.170 -0.059 0.000 0.242 67 I C 2.528 178.696 176.117 0.085 0.000 1.091 67 I CA 1.737 62.888 61.300 -0.248 0.000 1.368 67 I CB -1.184 36.688 38.000 -0.213 0.000 1.058 67 I HN 0.013 nan 8.210 nan 0.000 0.410 68 G N 0.742 109.687 108.800 0.242 0.000 2.440 68 G HA2 -0.312 3.613 3.960 -0.059 0.000 0.218 68 G HA3 -0.312 3.613 3.960 -0.059 0.000 0.218 68 G C 1.713 176.588 174.900 -0.041 0.000 1.154 68 G CA 0.902 45.982 45.100 -0.034 0.000 0.767 68 G HN 0.304 nan 8.290 nan 0.000 0.552 69 K N 0.110 120.482 120.400 -0.047 0.000 2.026 69 K HA -0.116 4.168 4.320 -0.059 0.000 0.208 69 K C 2.601 179.216 176.600 0.025 0.000 1.048 69 K CA 1.281 57.572 56.287 0.006 0.000 0.929 69 K CB -0.139 32.342 32.500 -0.033 0.000 0.713 69 K HN 0.149 nan 8.250 nan 0.000 0.439 70 R N 0.978 121.448 120.500 -0.050 0.000 2.083 70 R HA -0.070 4.234 4.340 -0.059 0.000 0.237 70 R C 2.169 178.549 176.300 0.133 0.000 1.137 70 R CA 1.538 57.613 56.100 -0.042 0.000 0.951 70 R CB -0.524 29.624 30.300 -0.253 0.000 0.851 70 R HN 0.266 nan 8.270 nan 0.000 0.434 71 L N -0.849 120.534 121.223 0.267 0.000 2.156 71 L HA -0.041 4.263 4.340 -0.059 0.000 0.208 71 L C 2.095 179.184 176.870 0.365 0.000 1.095 71 L CA 0.721 55.855 54.840 0.490 0.000 0.770 71 L CB -0.466 42.050 42.059 0.760 0.000 0.914 71 L HN 0.166 nan 8.230 nan 0.000 0.439 72 F N 0.987 120.851 119.950 -0.143 0.000 2.171 72 F HA -0.240 4.251 4.527 -0.060 0.000 0.300 72 F C 2.521 178.269 175.800 -0.088 0.000 1.090 72 F CA 1.636 59.315 58.000 -0.534 0.000 1.293 72 F CB -0.245 38.374 39.000 -0.635 0.000 1.013 72 F HN 0.073 nan 8.300 nan 0.000 0.486 73 Q N -0.447 119.296 119.800 -0.095 0.000 2.123 73 Q HA -0.203 4.102 4.340 -0.059 0.000 0.199 73 Q C 2.266 178.174 176.000 -0.154 0.000 0.966 73 Q CA 1.394 57.090 55.803 -0.178 0.000 0.845 73 Q CB -0.283 28.360 28.738 -0.158 0.000 0.907 73 Q HN 0.562 nan 8.270 nan 0.000 0.439 74 Q N -0.151 119.604 119.800 -0.074 0.000 2.096 74 Q HA -0.211 4.094 4.340 -0.059 0.000 0.204 74 Q C 1.867 177.652 176.000 -0.357 0.000 0.982 74 Q CA 1.503 57.245 55.803 -0.103 0.000 0.850 74 Q CB -0.189 28.595 28.738 0.078 0.000 0.901 74 Q HN 0.319 nan 8.270 nan 0.000 0.422 75 F N 1.108 120.641 119.950 -0.694 0.000 2.069 75 F HA -0.225 4.268 4.527 -0.058 0.000 0.298 75 F C 1.755 177.405 175.800 -0.251 0.000 1.113 75 F CA 1.439 59.047 58.000 -0.653 0.000 1.214 75 F CB -0.316 38.511 39.000 -0.288 0.000 0.978 75 F HN -0.031 nan 8.300 nan 0.000 0.474 76 L N 0.019 120.964 121.223 -0.463 0.000 2.083 76 L HA -0.193 4.112 4.340 -0.059 0.000 0.209 76 L C 2.670 179.411 176.870 -0.215 0.000 1.083 76 L CA 1.641 56.237 54.840 -0.406 0.000 0.752 76 L CB -0.766 41.084 42.059 -0.348 0.000 0.899 76 L HN 0.126 nan 8.230 nan 0.000 0.433 77 R N 0.118 120.513 120.500 -0.175 0.000 2.148 77 R HA -0.118 4.186 4.340 -0.059 0.000 0.223 77 R C 2.051 178.305 176.300 -0.077 0.000 1.088 77 R CA 1.638 57.682 56.100 -0.095 0.000 0.985 77 R CB -0.034 30.226 30.300 -0.068 0.000 0.880 77 R HN 0.474 nan 8.270 nan 0.000 0.451 78 T N -3.150 111.355 114.554 -0.082 0.000 3.086 78 T HA 0.076 4.391 4.350 -0.059 0.000 0.250 78 T C -0.211 174.362 174.700 -0.213 0.000 1.074 78 T CA -0.055 61.999 62.100 -0.076 0.000 0.988 78 T CB 0.022 68.900 68.868 0.018 0.000 0.988 78 T HN 0.152 nan 8.240 nan 0.000 0.530 79 H N 1.622 120.527 119.070 -0.276 0.000 2.697 79 H HA 0.397 4.917 4.556 -0.060 0.000 0.270 79 H C 1.196 176.385 175.328 -0.231 0.000 1.188 79 H CA -0.781 55.104 56.048 -0.271 0.000 1.322 79 H CB 1.006 30.521 29.762 -0.412 0.000 1.405 79 H HN 0.285 nan 8.280 nan 0.000 0.502 80 E N 2.985 123.121 120.200 -0.107 0.000 2.217 80 E HA -0.419 3.896 4.350 -0.059 0.000 0.219 80 E C 1.652 178.194 176.600 -0.097 0.000 1.070 80 E CA 2.217 58.567 56.400 -0.083 0.000 0.889 80 E CB 0.242 29.898 29.700 -0.073 0.000 0.768 80 E HN 0.789 nan 8.360 nan 0.000 0.465 81 Q N -0.367 119.322 119.800 -0.185 0.000 2.226 81 Q HA -0.198 4.106 4.340 -0.059 0.000 0.204 81 Q C 1.209 177.067 176.000 -0.236 0.000 0.975 81 Q CA 1.615 57.277 55.803 -0.235 0.000 0.866 81 Q CB -0.479 28.067 28.738 -0.320 0.000 0.915 81 Q HN 0.598 nan 8.270 nan 0.000 0.440 82 H N 0.032 119.083 119.070 -0.032 0.000 2.551 82 H HA 0.252 4.773 4.556 -0.059 0.000 0.271 82 H C 1.945 177.252 175.328 -0.035 0.000 0.984 82 H CA 0.449 56.464 56.048 -0.055 0.000 1.164 82 H CB 0.042 29.714 29.762 -0.151 0.000 1.437 82 H HN 0.446 nan 8.280 nan 0.000 0.550 83 G N 2.724 111.559 108.800 0.057 0.000 2.553 83 G HA2 -0.247 3.677 3.960 -0.059 0.000 0.218 83 G HA3 -0.247 3.677 3.960 -0.059 0.000 0.218 83 G C -0.601 174.361 174.900 0.104 0.000 1.195 83 G CA 0.493 45.629 45.100 0.059 0.000 0.779 83 G HN 0.350 nan 8.290 nan 0.000 0.577 84 P HA -0.095 nan 4.420 nan 0.000 0.215 84 P C 2.260 179.651 177.300 0.151 0.000 1.157 84 P CA 2.222 65.436 63.100 0.190 0.000 0.874 84 P CB -0.242 31.584 31.700 0.211 0.000 0.790 85 A N -0.735 122.200 122.820 0.192 0.000 1.883 85 A HA -0.203 4.082 4.320 -0.059 0.000 0.217 85 A C 2.170 179.834 177.584 0.134 0.000 1.186 85 A CA 1.742 53.870 52.037 0.151 0.000 0.624 85 A CB -1.713 17.268 19.000 -0.031 0.000 0.822 85 A HN 0.177 nan 8.150 nan 0.000 0.444 86 L N -0.703 120.591 121.223 0.119 0.000 2.017 86 L HA -0.181 4.123 4.340 -0.059 0.000 0.208 86 L C 2.346 179.260 176.870 0.074 0.000 1.073 86 L CA 2.326 57.251 54.840 0.142 0.000 0.745 86 L CB -0.692 41.389 42.059 0.036 0.000 0.894 86 L HN 0.334 nan 8.230 nan 0.000 0.432 87 Q N -0.656 119.154 119.800 0.016 0.000 2.119 87 Q HA -0.129 4.175 4.340 -0.059 0.000 0.201 87 Q C 2.231 178.069 176.000 -0.270 0.000 0.972 87 Q CA 1.554 57.344 55.803 -0.021 0.000 0.847 87 Q CB -0.789 28.043 28.738 0.155 0.000 0.903 87 Q HN 0.499 nan 8.270 nan 0.000 0.433 88 L N -0.123 120.742 121.223 -0.597 0.000 2.046 88 L HA -0.121 4.184 4.340 -0.059 0.000 0.208 88 L C 1.953 178.694 176.870 -0.215 0.000 1.077 88 L CA 1.698 56.013 54.840 -0.875 0.000 0.747 88 L CB -0.884 40.732 42.059 -0.737 0.000 0.896 88 L HN 0.291 nan 8.230 nan 0.000 0.432 89 W N 1.146 122.317 121.300 -0.214 0.000 2.333 89 W HA -0.264 4.360 4.660 -0.060 0.000 0.316 89 W C 2.577 179.052 176.519 -0.073 0.000 1.215 89 W CA 2.312 59.600 57.345 -0.095 0.000 1.278 89 W CB -0.664 28.772 29.460 -0.040 0.000 1.154 89 W HN 0.119 nan 8.180 nan 0.000 0.486 90 K N -0.300 120.038 120.400 -0.102 0.000 2.103 90 K HA -0.191 4.094 4.320 -0.059 0.000 0.207 90 K C 1.657 178.214 176.600 -0.071 0.000 1.048 90 K CA 1.955 58.117 56.287 -0.209 0.000 0.930 90 K CB -0.355 32.034 32.500 -0.185 0.000 0.716 90 K HN -0.002 nan 8.250 nan 0.000 0.444 91 D N 0.087 120.468 120.400 -0.031 0.000 2.234 91 D HA -0.026 4.579 4.640 -0.059 0.000 0.205 91 D C 1.660 177.982 176.300 0.037 0.000 0.962 91 D CA 0.747 54.762 54.000 0.025 0.000 0.855 91 D CB 0.098 40.955 40.800 0.096 0.000 0.951 91 D HN 0.180 nan 8.370 nan 0.000 0.500 92 I N 0.862 121.444 120.570 0.021 0.000 2.353 92 I HA -0.170 3.965 4.170 -0.059 0.000 0.248 92 I C 2.118 178.351 176.117 0.193 0.000 1.119 92 I CA 0.905 62.263 61.300 0.096 0.000 1.417 92 I CB -0.060 38.003 38.000 0.105 0.000 1.078 92 I HN -0.051 nan 8.210 nan 0.000 0.421 93 E N 0.516 120.796 120.200 0.135 0.000 2.106 93 E HA -0.274 4.040 4.350 -0.059 0.000 0.192 93 E C 1.604 178.254 176.600 0.084 0.000 0.984 93 E CA 1.533 57.992 56.400 0.099 0.000 0.806 93 E CB -0.075 29.624 29.700 -0.001 0.000 0.750 93 E HN 0.441 nan 8.360 nan 0.000 0.458 94 D N -0.060 120.386 120.400 0.076 0.000 2.097 94 D HA -0.213 4.392 4.640 -0.059 0.000 0.197 94 D C 1.832 178.210 176.300 0.130 0.000 0.984 94 D CA 0.894 54.941 54.000 0.078 0.000 0.826 94 D CB -0.175 40.665 40.800 0.067 0.000 0.973 94 D HN 0.148 nan 8.370 nan 0.000 0.460 95 Y N 1.043 121.386 120.300 0.071 0.000 2.207 95 Y HA -0.181 4.334 4.550 -0.059 0.000 0.287 95 Y C 1.535 177.512 175.900 0.129 0.000 1.156 95 Y CA 1.949 60.121 58.100 0.121 0.000 1.182 95 Y CB -0.263 38.310 38.460 0.187 0.000 0.979 95 Y HN -0.029 nan 8.280 nan 0.000 0.521 96 D N -0.990 119.513 120.400 0.172 0.000 2.264 96 D HA -0.111 4.493 4.640 -0.059 0.000 0.208 96 D C 1.872 178.173 176.300 0.002 0.000 0.966 96 D CA 1.789 55.841 54.000 0.086 0.000 0.864 96 D CB -0.252 40.642 40.800 0.157 0.000 0.933 96 D HN 0.575 nan 8.370 nan 0.000 0.499 97 T N -3.049 111.505 114.554 0.000 0.000 3.040 97 T HA 0.511 4.826 4.350 -0.059 0.000 0.266 97 T C 0.755 175.439 174.700 -0.026 0.000 1.005 97 T CA -0.289 61.809 62.100 -0.005 0.000 0.906 97 T CB 0.399 69.275 68.868 0.013 0.000 1.082 97 T HN 0.039 nan 8.240 nan 0.000 0.531 98 A N 1.675 124.461 122.820 -0.058 0.000 2.425 98 A HA 0.456 4.741 4.320 -0.059 0.000 0.242 98 A C -0.062 177.486 177.584 -0.060 0.000 1.077 98 A CA -0.450 51.556 52.037 -0.051 0.000 0.781 98 A CB -0.213 18.753 19.000 -0.056 0.000 1.020 98 A HN 0.448 nan 8.150 nan 0.000 0.494 99 D N 0.607 120.988 120.400 -0.032 0.000 2.419 99 D HA 0.069 4.674 4.640 -0.059 0.000 0.236 99 D C 0.757 177.033 176.300 -0.039 0.000 1.165 99 D CA 0.173 54.157 54.000 -0.027 0.000 0.882 99 D CB 0.516 41.309 40.800 -0.012 0.000 1.201 99 D HN 0.493 nan 8.370 nan 0.000 0.443 100 D N 1.043 121.423 120.400 -0.034 0.000 2.123 100 D HA -0.195 4.409 4.640 -0.059 0.000 0.196 100 D C 1.849 178.143 176.300 -0.010 0.000 0.992 100 D CA 1.443 55.424 54.000 -0.031 0.000 0.833 100 D CB -0.125 40.665 40.800 -0.017 0.000 0.954 100 D HN 0.450 nan 8.370 nan 0.000 0.455 101 A N 0.527 123.346 122.820 -0.001 0.000 2.019 101 A HA -0.091 4.194 4.320 -0.059 0.000 0.219 101 A C 2.314 179.912 177.584 0.023 0.000 1.164 101 A CA 0.747 52.790 52.037 0.011 0.000 0.644 101 A CB -0.569 18.436 19.000 0.008 0.000 0.805 101 A HN 0.230 nan 8.150 nan 0.000 0.449 102 L N -1.308 119.926 121.223 0.019 0.000 2.554 102 L HA 0.005 4.309 4.340 -0.059 0.000 0.226 102 L C 2.549 179.462 176.870 0.071 0.000 1.137 102 L CA 0.198 55.061 54.840 0.038 0.000 0.863 102 L CB -0.316 41.760 42.059 0.028 0.000 0.985 102 L HN 0.336 nan 8.230 nan 0.000 0.451 103 R N 0.448 120.982 120.500 0.057 0.000 2.075 103 R HA -0.101 4.204 4.340 -0.059 0.000 0.232 103 R C -0.310 176.173 176.300 0.305 0.000 1.126 103 R CA 1.185 57.365 56.100 0.133 0.000 0.963 103 R CB -1.382 28.905 30.300 -0.022 0.000 0.858 103 R HN 0.302 nan 8.270 nan 0.000 0.435 104 P HA -0.216 nan 4.420 nan 0.000 0.216 104 P C 1.122 178.518 177.300 0.160 0.000 1.150 104 P CA 1.373 64.577 63.100 0.173 0.000 0.837 104 P CB -0.143 31.619 31.700 0.104 0.000 0.786 105 Q N 0.098 119.978 119.800 0.133 0.000 2.172 105 Q HA -0.105 4.200 4.340 -0.059 0.000 0.200 105 Q C 1.717 177.795 176.000 0.130 0.000 0.964 105 Q CA 1.286 57.153 55.803 0.106 0.000 0.855 105 Q CB -0.629 28.154 28.738 0.075 0.000 0.918 105 Q HN 0.209 nan 8.270 nan 0.000 0.444 106 K N 0.796 121.311 120.400 0.193 0.000 2.155 106 K HA 0.028 4.313 4.320 -0.059 0.000 0.203 106 K C 2.244 178.977 176.600 0.222 0.000 1.052 106 K CA 0.929 57.350 56.287 0.223 0.000 0.948 106 K CB -0.106 32.579 32.500 0.309 0.000 0.728 106 K HN 0.296 nan 8.250 nan 0.000 0.448 107 A N 1.577 124.578 122.820 0.301 0.000 1.877 107 A HA -0.276 4.009 4.320 -0.059 0.000 0.216 107 A C 2.175 179.868 177.584 0.181 0.000 1.186 107 A CA 1.697 53.894 52.037 0.266 0.000 0.620 107 A CB -0.601 18.567 19.000 0.279 0.000 0.822 107 A HN 0.374 nan 8.150 nan 0.000 0.443 108 Q N -0.588 119.292 119.800 0.134 0.000 2.084 108 Q HA -0.101 4.204 4.340 -0.059 0.000 0.202 108 Q C 2.152 178.176 176.000 0.041 0.000 0.978 108 Q CA 1.694 57.546 55.803 0.081 0.000 0.844 108 Q CB -0.377 28.400 28.738 0.065 0.000 0.898 108 Q HN 0.578 nan 8.270 nan 0.000 0.426 109 A N 1.124 123.966 122.820 0.037 0.000 1.902 109 A HA -0.176 4.109 4.320 -0.059 0.000 0.217 109 A C 2.047 179.599 177.584 -0.053 0.000 1.181 109 A CA 1.377 53.410 52.037 -0.006 0.000 0.623 109 A CB -0.808 18.200 19.000 0.014 0.000 0.818 109 A HN 0.572 nan 8.150 nan 0.000 0.443 110 L N -0.722 120.485 121.223 -0.026 0.000 2.072 110 L HA -0.148 4.157 4.340 -0.059 0.000 0.205 110 L C 2.714 179.569 176.870 -0.024 0.000 1.079 110 L CA 1.219 56.044 54.840 -0.025 0.000 0.752 110 L CB -0.319 41.622 42.059 -0.196 0.000 0.906 110 L HN 0.339 nan 8.230 nan 0.000 0.436 111 R N 0.218 120.712 120.500 -0.010 0.000 2.091 111 R HA -0.166 4.139 4.340 -0.059 0.000 0.238 111 R C 2.220 178.521 176.300 0.002 0.000 1.136 111 R CA 1.472 57.598 56.100 0.044 0.000 0.959 111 R CB -0.788 29.569 30.300 0.094 0.000 0.856 111 R HN 0.496 nan 8.270 nan 0.000 0.437 112 A N 1.217 124.013 122.820 -0.040 0.000 1.968 112 A HA 0.040 4.325 4.320 -0.059 0.000 0.217 112 A C 2.336 179.834 177.584 -0.142 0.000 1.169 112 A CA 1.404 53.401 52.037 -0.066 0.000 0.638 112 A CB -0.299 18.666 19.000 -0.057 0.000 0.812 112 A HN 0.384 nan 8.150 nan 0.000 0.446 113 A N -1.780 120.858 122.820 -0.302 0.000 1.930 113 A HA 0.160 4.445 4.320 -0.059 0.000 0.215 113 A C 1.780 179.011 177.584 -0.588 0.000 1.176 113 A CA 1.339 53.014 52.037 -0.603 0.000 0.632 113 A CB -0.367 17.969 19.000 -1.106 0.000 0.819 113 A HN 0.619 nan 8.150 nan 0.000 0.445 114 Y N -1.931 118.381 120.300 0.021 0.000 2.423 114 Y HA 0.383 4.898 4.550 -0.059 0.000 0.257 114 Y C 1.288 177.226 175.900 0.064 0.000 1.087 114 Y CA -0.208 57.901 58.100 0.015 0.000 1.258 114 Y CB 0.562 38.987 38.460 -0.058 0.000 1.237 114 Y HN 0.059 nan 8.280 nan 0.000 0.517 115 L N 0.073 121.424 121.223 0.212 0.000 2.766 115 L HA 0.268 4.573 4.340 -0.059 0.000 0.242 115 L C -0.271 176.744 176.870 0.242 0.000 1.136 115 L CA 0.268 55.244 54.840 0.227 0.000 0.933 115 L CB 0.433 42.574 42.059 0.137 0.000 1.241 115 L HN 0.050 nan 8.230 nan 0.000 0.522 116 E N 1.573 121.878 120.200 0.174 0.000 2.151 116 E HA 0.290 4.605 4.350 -0.059 0.000 0.275 116 E C -2.379 174.034 176.600 -0.312 0.000 0.936 116 E CA -2.147 54.234 56.400 -0.031 0.000 0.777 116 E CB 1.488 31.160 29.700 -0.048 0.000 1.108 116 E HN -0.129 nan 8.360 nan 0.000 0.401 117 P HA -0.060 nan 4.420 nan 0.000 0.265 117 P C -0.198 176.842 177.300 -0.433 0.000 1.193 117 P CA 0.522 63.045 63.100 -0.962 0.000 0.765 117 P CB 0.681 31.974 31.700 -0.678 0.000 0.823 118 Q N -1.041 118.559 119.800 -0.332 0.000 5.280 118 Q HA -0.123 4.181 4.340 -0.059 0.000 0.258 118 Q C 0.299 176.252 176.000 -0.077 0.000 0.840 118 Q CA 1.361 57.072 55.803 -0.153 0.000 0.910 118 Q CB -2.218 26.442 28.738 -0.131 0.000 0.615 118 Q HN 0.623 nan 8.270 nan 0.000 1.075 119 A N 2.077 124.864 122.820 -0.055 0.000 2.425 119 A HA 0.326 4.611 4.320 -0.059 0.000 0.249 119 A C 1.401 179.020 177.584 0.058 0.000 1.084 119 A CA 0.047 52.084 52.037 0.000 0.000 0.781 119 A CB 0.465 19.471 19.000 0.010 0.000 1.019 119 A HN 0.168 nan 8.150 nan 0.000 0.490 120 Q N 1.126 120.941 119.800 0.026 0.000 2.112 120 Q HA -0.150 4.154 4.340 -0.059 0.000 0.206 120 Q C 0.973 177.027 176.000 0.090 0.000 0.987 120 Q CA 1.642 57.471 55.803 0.045 0.000 0.858 120 Q CB -0.282 28.467 28.738 0.018 0.000 0.905 120 Q HN 0.775 nan 8.270 nan 0.000 0.420 121 L N 0.678 121.956 121.223 0.092 0.000 2.851 121 L HA 0.210 4.515 4.340 -0.059 0.000 0.237 121 L C 0.219 177.232 176.870 0.238 0.000 1.257 121 L CA -0.797 54.147 54.840 0.173 0.000 1.061 121 L CB -0.400 41.798 42.059 0.231 0.000 1.372 121 L HN -0.017 nan 8.230 nan 0.000 0.493 122 F N 1.134 121.114 119.950 0.050 0.000 2.623 122 F HA -0.068 4.424 4.527 -0.058 0.000 0.383 122 F C 0.609 176.419 175.800 0.016 0.000 1.077 122 F CA -0.411 57.603 58.000 0.023 0.000 1.268 122 F CB 0.336 39.327 39.000 -0.016 0.000 1.053 122 F HN 0.031 nan 8.300 nan 0.000 0.571 123 C N 7.160 125.951 119.300 -0.849 0.000 2.158 123 C HA 0.161 4.586 4.460 -0.059 0.000 0.350 123 C C 1.710 175.847 174.990 -1.421 0.000 1.064 123 C CA -0.202 58.260 59.018 -0.927 0.000 1.507 123 C CB -1.351 25.871 27.740 -0.863 0.000 1.934 123 C HN 1.003 nan 8.230 nan 0.000 0.479 124 S N 2.180 117.358 115.700 -0.870 0.000 2.399 124 S HA -0.182 4.253 4.470 -0.059 0.000 0.231 124 S C 1.348 175.716 174.600 -0.388 0.000 1.022 124 S CA 1.451 59.346 58.200 -0.508 0.000 0.983 124 S CB -0.279 62.880 63.200 -0.067 0.000 0.803 124 S HN 0.926 nan 8.310 nan 0.000 0.480 125 F N 1.442 121.196 119.950 -0.327 0.000 2.604 125 F HA 0.297 4.789 4.527 -0.058 0.000 0.298 125 F C 0.455 176.097 175.800 -0.263 0.000 1.131 125 F CA -0.300 57.510 58.000 -0.317 0.000 1.457 125 F CB -0.957 37.661 39.000 -0.637 0.000 1.095 125 F HN -0.025 nan 8.300 nan 0.000 0.574 126 L N 2.539 123.292 121.223 -0.783 0.000 2.417 126 L HA 0.147 4.452 4.340 -0.059 0.000 0.268 126 L C 0.124 176.874 176.870 -0.200 0.000 1.158 126 L CA -0.821 53.763 54.840 -0.428 0.000 0.819 126 L CB 0.195 41.945 42.059 -0.515 0.000 1.112 126 L HN 0.164 nan 8.230 nan 0.000 0.458 127 D N 1.864 122.212 120.400 -0.087 0.000 2.341 127 D HA 0.107 4.712 4.640 -0.059 0.000 0.245 127 D C 0.807 177.090 176.300 -0.029 0.000 1.106 127 D CA -0.324 53.654 54.000 -0.037 0.000 0.905 127 D CB 1.520 42.315 40.800 -0.008 0.000 1.202 127 D HN 0.567 nan 8.370 nan 0.000 0.426 128 A N 2.250 125.069 122.820 -0.001 0.000 2.076 128 A HA -0.239 4.046 4.320 -0.059 0.000 0.220 128 A C 1.785 179.377 177.584 0.013 0.000 1.160 128 A CA 1.260 53.309 52.037 0.019 0.000 0.653 128 A CB -0.592 18.425 19.000 0.029 0.000 0.801 128 A HN 0.723 nan 8.150 nan 0.000 0.455 129 E N -0.904 119.299 120.200 0.005 0.000 2.112 129 E HA -0.096 4.219 4.350 -0.059 0.000 0.190 129 E C 1.847 178.450 176.600 0.006 0.000 0.979 129 E CA 1.452 57.855 56.400 0.007 0.000 0.814 129 E CB -0.424 29.280 29.700 0.005 0.000 0.762 129 E HN 0.572 nan 8.360 nan 0.000 0.460 130 T N 1.478 116.031 114.554 -0.001 0.000 2.812 130 T HA -0.072 4.242 4.350 -0.059 0.000 0.264 130 T C 2.254 176.959 174.700 0.007 0.000 1.042 130 T CA 0.758 62.858 62.100 0.001 0.000 1.140 130 T CB -0.174 68.686 68.868 -0.013 0.000 0.870 130 T HN -0.050 nan 8.240 nan 0.000 0.445 131 V N 1.966 121.878 119.914 -0.004 0.000 2.282 131 V HA -0.228 3.856 4.120 -0.059 0.000 0.249 131 V C 2.909 179.030 176.094 0.046 0.000 1.057 131 V CA 1.907 64.221 62.300 0.024 0.000 1.032 131 V CB -1.213 30.640 31.823 0.051 0.000 0.645 131 V HN 0.540 nan 8.190 nan 0.000 0.447 132 A N -0.407 122.434 122.820 0.034 0.000 1.902 132 A HA -0.241 4.044 4.320 -0.059 0.000 0.217 132 A C 2.440 180.040 177.584 0.026 0.000 1.181 132 A CA 1.970 54.024 52.037 0.029 0.000 0.623 132 A CB -0.560 18.451 19.000 0.018 0.000 0.818 132 A HN 0.464 nan 8.150 nan 0.000 0.443 133 R N -0.502 120.012 120.500 0.022 0.000 2.075 133 R HA -0.051 4.253 4.340 -0.059 0.000 0.232 133 R C 2.183 178.495 176.300 0.019 0.000 1.126 133 R CA 1.295 57.403 56.100 0.014 0.000 0.963 133 R CB -0.306 30.001 30.300 0.011 0.000 0.858 133 R HN 0.445 nan 8.270 nan 0.000 0.435 134 A N 0.451 123.305 122.820 0.058 0.000 2.067 134 A HA -0.088 4.197 4.320 -0.059 0.000 0.217 134 A C 2.021 179.690 177.584 0.141 0.000 1.156 134 A CA 0.792 52.902 52.037 0.123 0.000 0.683 134 A CB -0.243 18.896 19.000 0.232 0.000 0.808 134 A HN 0.266 nan 8.150 nan 0.000 0.455 135 R N -0.585 119.972 120.500 0.095 0.000 2.307 135 R HA 0.213 4.518 4.340 -0.059 0.000 0.199 135 R C 0.562 176.891 176.300 0.048 0.000 1.000 135 R CA 1.092 57.244 56.100 0.087 0.000 1.023 135 R CB -0.111 30.228 30.300 0.066 0.000 0.908 135 R HN 0.342 nan 8.270 nan 0.000 0.473 136 A N -1.068 121.761 122.820 0.014 0.000 2.816 136 A HA 0.403 4.687 4.320 -0.059 0.000 0.208 136 A C 0.132 177.695 177.584 -0.034 0.000 0.896 136 A CA -0.262 51.772 52.037 -0.005 0.000 1.183 136 A CB 0.074 19.075 19.000 0.002 0.000 1.249 136 A HN 0.347 nan 8.150 nan 0.000 0.484 137 G N -0.453 108.300 108.800 -0.078 0.000 2.641 137 G HA2 0.899 4.823 3.960 -0.059 0.000 0.239 137 G HA3 0.899 4.823 3.960 -0.059 0.000 0.239 137 G C 0.020 174.861 174.900 -0.099 0.000 1.402 137 G CA -0.131 44.908 45.100 -0.101 0.000 1.046 137 G HN 1.691 nan 8.290 nan 0.000 0.565 138 A N -3.510 119.250 122.820 -0.101 0.000 2.522 138 A HA 0.836 5.121 4.320 -0.059 0.000 0.291 138 A C 0.109 177.666 177.584 -0.044 0.000 1.039 138 A CA 0.550 52.548 52.037 -0.065 0.000 0.643 138 A CB 0.587 19.571 19.000 -0.026 0.000 1.310 138 A HN 2.746 nan 8.150 nan 0.000 0.436 139 G N -0.059 108.739 108.800 -0.003 0.000 2.757 139 G HA2 -0.018 3.907 3.960 -0.059 0.000 0.638 139 G HA3 -0.018 3.907 3.960 -0.059 0.000 0.638 139 G C 0.135 175.055 174.900 0.033 0.000 1.344 139 G CA 0.360 45.468 45.100 0.015 0.000 0.855 139 G HN 0.980 nan 8.290 nan 0.000 0.537 140 D N 0.233 120.656 120.400 0.038 0.000 2.221 140 D HA -0.098 4.506 4.640 -0.059 0.000 0.204 140 D C 2.330 178.669 176.300 0.064 0.000 0.982 140 D CA 1.686 55.719 54.000 0.055 0.000 0.857 140 D CB -0.263 40.565 40.800 0.047 0.000 0.934 140 D HN 0.733 nan 8.370 nan 0.000 0.475 141 G N 0.569 109.386 108.800 0.029 0.000 2.813 141 G HA2 -0.041 3.884 3.960 -0.059 0.000 0.209 141 G HA3 -0.041 3.884 3.960 -0.059 0.000 0.209 141 G C 0.715 175.611 174.900 -0.008 0.000 1.150 141 G CA -0.329 44.782 45.100 0.019 0.000 0.785 141 G HN 0.099 nan 8.290 nan 0.000 0.535 142 L N 0.579 121.762 121.223 -0.067 0.000 2.559 142 L HA 0.287 4.592 4.340 -0.059 0.000 0.274 142 L C 0.661 177.359 176.870 -0.287 0.000 1.205 142 L CA 0.549 55.179 54.840 -0.349 0.000 0.907 142 L CB -0.890 40.828 42.059 -0.568 0.000 1.153 142 L HN 0.501 nan 8.230 nan 0.000 0.490 143 F N 0.700 120.643 119.950 -0.011 0.000 2.656 143 F HA -0.361 4.131 4.527 -0.059 0.000 0.381 143 F C 1.637 177.460 175.800 0.038 0.000 0.603 143 F CA 0.896 58.886 58.000 -0.016 0.000 1.335 143 F CB -1.071 37.878 39.000 -0.084 0.000 1.836 143 F HN 0.558 nan 8.300 nan 0.000 0.290 144 Q N 0.068 119.973 119.800 0.175 0.000 2.083 144 Q HA -0.038 4.267 4.340 -0.059 0.000 0.198 144 Q C -0.544 175.510 176.000 0.091 0.000 0.969 144 Q CA 1.696 57.577 55.803 0.130 0.000 0.838 144 Q CB -1.235 27.561 28.738 0.096 0.000 0.900 144 Q HN 0.333 nan 8.270 nan 0.000 0.436 145 P HA -0.136 nan 4.420 nan 0.000 0.218 145 P C 1.529 178.869 177.300 0.066 0.000 1.148 145 P CA 0.785 63.917 63.100 0.053 0.000 0.822 145 P CB -0.061 31.660 31.700 0.036 0.000 0.784 146 L N -0.935 120.351 121.223 0.105 0.000 2.056 146 L HA -0.095 4.210 4.340 -0.059 0.000 0.207 146 L C 2.112 179.029 176.870 0.078 0.000 1.078 146 L CA 1.651 56.551 54.840 0.101 0.000 0.749 146 L CB -1.508 40.651 42.059 0.167 0.000 0.901 146 L HN -0.127 nan 8.230 nan 0.000 0.433 147 L N -0.505 120.776 121.223 0.096 0.000 2.083 147 L HA -0.162 4.143 4.340 -0.059 0.000 0.209 147 L C 2.670 179.549 176.870 0.016 0.000 1.083 147 L CA 1.616 56.495 54.840 0.066 0.000 0.752 147 L CB -0.606 41.519 42.059 0.110 0.000 0.899 147 L HN 0.222 nan 8.230 nan 0.000 0.433 148 R N -0.861 119.657 120.500 0.029 0.000 2.081 148 R HA -0.124 4.181 4.340 -0.059 0.000 0.235 148 R C 2.222 178.527 176.300 0.008 0.000 1.131 148 R CA 1.363 57.469 56.100 0.009 0.000 0.960 148 R CB -0.572 29.738 30.300 0.017 0.000 0.856 148 R HN 0.514 nan 8.270 nan 0.000 0.436 149 A N 0.327 123.167 122.820 0.033 0.000 1.930 149 A HA -0.095 4.190 4.320 -0.059 0.000 0.217 149 A C 2.288 179.935 177.584 0.105 0.000 1.175 149 A CA 1.205 53.278 52.037 0.059 0.000 0.627 149 A CB -0.345 18.689 19.000 0.057 0.000 0.815 149 A HN 0.127 nan 8.150 nan 0.000 0.443 150 V N 0.040 120.005 119.914 0.085 0.000 2.283 150 V HA -0.211 3.874 4.120 -0.059 0.000 0.243 150 V C 2.542 178.593 176.094 -0.071 0.000 1.039 150 V CA 1.817 64.179 62.300 0.104 0.000 1.016 150 V CB -0.669 31.186 31.823 0.053 0.000 0.650 150 V HN 0.572 nan 8.190 nan 0.000 0.449 151 L N 0.007 121.133 121.223 -0.161 0.000 2.083 151 L HA -0.167 4.138 4.340 -0.059 0.000 0.209 151 L C 2.691 179.466 176.870 -0.157 0.000 1.083 151 L CA 1.507 56.223 54.840 -0.207 0.000 0.752 151 L CB -0.763 41.196 42.059 -0.167 0.000 0.899 151 L HN 0.386 nan 8.230 nan 0.000 0.433 152 A N -0.385 122.375 122.820 -0.099 0.000 1.898 152 A HA -0.287 3.998 4.320 -0.059 0.000 0.216 152 A C 2.113 179.598 177.584 -0.165 0.000 1.181 152 A CA 1.885 53.855 52.037 -0.111 0.000 0.620 152 A CB -0.772 18.207 19.000 -0.034 0.000 0.819 152 A HN 0.552 nan 8.150 nan 0.000 0.442 153 H N -0.066 118.887 119.070 -0.195 0.000 2.321 153 H HA 0.003 4.525 4.556 -0.058 0.000 0.300 153 H C 1.670 176.774 175.328 -0.372 0.000 1.087 153 H CA 1.954 57.852 56.048 -0.251 0.000 1.319 153 H CB -0.361 29.217 29.762 -0.307 0.000 1.379 153 H HN 0.329 nan 8.280 nan 0.000 0.501 154 L N -0.314 120.536 121.223 -0.623 0.000 2.191 154 L HA -0.046 4.258 4.340 -0.059 0.000 0.212 154 L C 2.534 178.840 176.870 -0.939 0.000 1.103 154 L CA 1.019 55.463 54.840 -0.659 0.000 0.769 154 L CB -0.462 41.407 42.059 -0.318 0.000 0.908 154 L HN 0.539 nan 8.230 nan 0.000 0.438 155 G N -1.600 106.441 108.800 -1.265 0.000 2.848 155 G HA2 -0.062 3.863 3.960 -0.059 0.000 0.208 155 G HA3 -0.062 3.863 3.960 -0.059 0.000 0.208 155 G C 1.250 175.766 174.900 -0.640 0.000 1.152 155 G CA 0.012 44.140 45.100 -1.620 0.000 0.789 155 G HN 0.206 nan 8.290 nan 0.000 0.531 156 Q N 0.229 119.753 119.800 -0.460 0.000 2.875 156 Q HA 0.420 4.724 4.340 -0.059 0.000 0.285 156 Q C 2.739 178.624 176.000 -0.191 0.000 1.123 156 Q CA 0.498 56.156 55.803 -0.243 0.000 0.476 156 Q CB -1.008 27.616 28.738 -0.189 0.000 4.981 156 Q HN 0.116 nan 8.270 nan 0.000 0.362 157 A N 1.935 124.643 122.820 -0.187 0.000 1.865 157 A HA -0.131 4.153 4.320 -0.059 0.000 0.217 157 A C -0.545 176.978 177.584 -0.101 0.000 1.191 157 A CA 2.020 53.994 52.037 -0.105 0.000 0.623 157 A CB -1.842 17.137 19.000 -0.034 0.000 0.826 157 A HN 0.352 nan 8.150 nan 0.000 0.444 158 P HA -0.153 nan 4.420 nan 0.000 0.216 158 P C 1.427 178.798 177.300 0.119 0.000 1.150 158 P CA 1.048 64.030 63.100 -0.196 0.000 0.837 158 P CB -0.145 31.209 31.700 -0.577 0.000 0.786 159 F N 0.864 120.726 119.950 -0.146 0.000 2.113 159 F HA -0.165 4.327 4.527 -0.058 0.000 0.297 159 F C 2.099 177.834 175.800 -0.109 0.000 1.103 159 F CA 1.563 59.471 58.000 -0.153 0.000 1.248 159 F CB -0.972 37.732 39.000 -0.493 0.000 0.999 159 F HN -0.185 nan 8.300 nan 0.000 0.475 160 Q N 0.787 120.405 119.800 -0.303 0.000 2.135 160 Q HA -0.219 4.085 4.340 -0.059 0.000 0.204 160 Q C 2.145 177.985 176.000 -0.267 0.000 0.981 160 Q CA 2.010 57.598 55.803 -0.358 0.000 0.856 160 Q CB -0.616 28.006 28.738 -0.194 0.000 0.902 160 Q HN 0.613 nan 8.270 nan 0.000 0.425 161 E N -0.379 119.746 120.200 -0.126 0.000 2.110 161 E HA -0.155 4.160 4.350 -0.059 0.000 0.193 161 E C 1.714 178.105 176.600 -0.349 0.000 0.988 161 E CA 0.777 57.144 56.400 -0.055 0.000 0.804 161 E CB -0.232 29.627 29.700 0.264 0.000 0.745 161 E HN 0.272 nan 8.360 nan 0.000 0.458 162 F N 1.416 120.902 119.950 -0.773 0.000 2.146 162 F HA -0.109 4.385 4.527 -0.054 0.000 0.298 162 F C 1.825 177.338 175.800 -0.478 0.000 1.096 162 F CA 1.089 58.493 58.000 -0.993 0.000 1.275 162 F CB -0.096 38.583 39.000 -0.536 0.000 1.008 162 F HN -0.101 nan 8.300 nan 0.000 0.480 163 L N -0.123 120.695 121.223 -0.674 0.000 2.265 163 L HA -0.173 4.131 4.340 -0.059 0.000 0.215 163 L C 1.006 177.631 176.870 -0.408 0.000 1.117 163 L CA 1.317 55.655 54.840 -0.836 0.000 0.782 163 L CB -0.584 40.909 42.059 -0.943 0.000 0.914 163 L HN 0.103 nan 8.230 nan 0.000 0.441 164 D N -0.498 119.726 120.400 -0.292 0.000 2.463 164 D HA 0.068 4.672 4.640 -0.059 0.000 0.224 164 D C 0.441 176.706 176.300 -0.059 0.000 1.174 164 D CA 0.039 53.965 54.000 -0.123 0.000 0.829 164 D CB 0.325 41.072 40.800 -0.089 0.000 0.993 164 D HN 0.192 nan 8.370 nan 0.000 0.497 165 S N -1.660 113.976 115.700 -0.106 0.000 2.689 165 S HA 0.387 4.822 4.470 -0.059 0.000 0.306 165 S C 1.299 175.907 174.600 0.014 0.000 1.104 165 S CA -0.747 57.465 58.200 0.019 0.000 0.973 165 S CB 1.203 64.457 63.200 0.090 0.000 1.121 165 S HN 0.021 nan 8.310 nan 0.000 0.523 166 L N -0.125 121.107 121.223 0.015 0.000 2.191 166 L HA -0.064 4.240 4.340 -0.059 0.000 0.212 166 L C 1.951 178.775 176.870 -0.077 0.000 1.103 166 L CA 1.263 56.060 54.840 -0.071 0.000 0.769 166 L CB -0.695 41.266 42.059 -0.164 0.000 0.908 166 L HN 0.748 nan 8.230 nan 0.000 0.438 167 Y N -1.446 118.926 120.300 0.121 0.000 2.274 167 Y HA -0.281 4.236 4.550 -0.055 0.000 0.290 167 Y C 2.364 178.323 175.900 0.099 0.000 1.145 167 Y CA 1.405 59.651 58.100 0.244 0.000 1.203 167 Y CB -0.424 38.344 38.460 0.513 0.000 0.984 167 Y HN 0.089 nan 8.280 nan 0.000 0.533 168 F N 0.295 120.000 119.950 -0.409 0.000 2.146 168 F HA -0.146 4.349 4.527 -0.052 0.000 0.298 168 F C 1.779 177.602 175.800 0.039 0.000 1.096 168 F CA 1.229 58.978 58.000 -0.419 0.000 1.275 168 F CB -0.636 37.955 39.000 -0.681 0.000 1.008 168 F HN -0.078 nan 8.300 nan 0.000 0.480 169 L N -0.084 121.030 121.223 -0.182 0.000 2.083 169 L HA -0.195 4.109 4.340 -0.059 0.000 0.209 169 L C 2.593 179.425 176.870 -0.063 0.000 1.083 169 L CA 1.373 56.084 54.840 -0.215 0.000 0.752 169 L CB -0.715 41.287 42.059 -0.095 0.000 0.899 169 L HN 0.085 nan 8.230 nan 0.000 0.433 170 R N 0.514 121.074 120.500 0.100 0.000 2.096 170 R HA -0.223 4.082 4.340 -0.059 0.000 0.235 170 R C 2.157 178.714 176.300 0.428 0.000 1.127 170 R CA 1.597 57.847 56.100 0.249 0.000 0.968 170 R CB -0.930 29.587 30.300 0.362 0.000 0.861 170 R HN 0.262 nan 8.270 nan 0.000 0.440 171 F N 0.429 120.563 119.950 0.308 0.000 2.134 171 F HA -0.097 4.396 4.527 -0.057 0.000 0.299 171 F C 1.658 177.586 175.800 0.214 0.000 1.097 171 F CA 1.536 59.760 58.000 0.373 0.000 1.264 171 F CB -0.285 38.959 39.000 0.407 0.000 1.001 171 F HN 0.035 nan 8.300 nan 0.000 0.479 172 L N -0.122 121.036 121.223 -0.108 0.000 2.083 172 L HA -0.257 4.047 4.340 -0.059 0.000 0.209 172 L C 2.530 179.344 176.870 -0.093 0.000 1.083 172 L CA 1.552 56.260 54.840 -0.220 0.000 0.752 172 L CB -0.838 41.039 42.059 -0.303 0.000 0.899 172 L HN 0.229 nan 8.230 nan 0.000 0.433 173 Q N -1.100 118.669 119.800 -0.053 0.000 2.084 173 Q HA -0.236 4.069 4.340 -0.059 0.000 0.202 173 Q C 2.115 178.124 176.000 0.015 0.000 0.978 173 Q CA 2.055 57.820 55.803 -0.064 0.000 0.844 173 Q CB -0.253 28.391 28.738 -0.158 0.000 0.898 173 Q HN 0.501 nan 8.270 nan 0.000 0.426 174 W N 1.219 122.576 121.300 0.095 0.000 2.358 174 W HA -0.156 4.475 4.660 -0.048 0.000 0.303 174 W C 2.237 178.796 176.519 0.067 0.000 1.208 174 W CA 0.590 58.050 57.345 0.191 0.000 1.274 174 W CB 0.070 29.691 29.460 0.268 0.000 1.138 174 W HN -0.012 nan 8.180 nan 0.000 0.515 175 K N -0.900 119.515 120.400 0.026 0.000 2.097 175 K HA -0.217 4.067 4.320 -0.059 0.000 0.206 175 K C 1.606 178.167 176.600 -0.064 0.000 1.049 175 K CA 1.496 57.708 56.287 -0.124 0.000 0.933 175 K CB -1.293 31.027 32.500 -0.300 0.000 0.717 175 K HN 0.340 nan 8.250 nan 0.000 0.442 176 W N 1.648 122.853 121.300 -0.157 0.000 2.333 176 W HA -0.250 4.396 4.660 -0.024 0.000 0.316 176 W C 1.999 178.415 176.519 -0.171 0.000 1.215 176 W CA 1.314 58.569 57.345 -0.150 0.000 1.278 176 W CB -0.487 28.896 29.460 -0.129 0.000 1.154 176 W HN 0.042 nan 8.180 nan 0.000 0.486 177 L N 1.445 122.782 121.223 0.190 0.000 2.012 177 L HA -0.219 4.086 4.340 -0.059 0.000 0.210 177 L C 2.441 179.036 176.870 -0.457 0.000 1.073 177 L CA 2.691 57.552 54.840 0.035 0.000 0.748 177 L CB -1.487 40.758 42.059 0.310 0.000 0.891 177 L HN 0.280 nan 8.230 nan 0.000 0.431 178 E N -0.746 118.988 120.200 -0.777 0.000 2.187 178 E HA -0.267 4.047 4.350 -0.059 0.000 0.199 178 E C 1.758 177.791 176.600 -0.945 0.000 1.004 178 E CA 1.264 56.744 56.400 -1.533 0.000 0.813 178 E CB -0.115 29.052 29.700 -0.888 0.000 0.736 178 E HN 0.606 nan 8.360 nan 0.000 0.468 179 A N 0.381 122.810 122.820 -0.652 0.000 2.251 179 A HA 0.035 4.319 4.320 -0.059 0.000 0.209 179 A C 0.621 177.868 177.584 -0.563 0.000 1.187 179 A CA -0.118 51.598 52.037 -0.534 0.000 0.823 179 A CB 0.186 18.920 19.000 -0.443 0.000 0.846 179 A HN 0.125 nan 8.150 nan 0.000 0.486 180 Q N 0.683 120.093 119.800 -0.650 0.000 2.327 180 Q HA 0.267 4.572 4.340 -0.059 0.000 0.254 180 Q C -2.491 173.251 176.000 -0.430 0.000 0.952 180 Q CA -2.343 53.117 55.803 -0.571 0.000 0.884 180 Q CB -0.162 28.234 28.738 -0.571 0.000 1.224 180 Q HN 0.119 nan 8.270 nan 0.000 0.422 181 P HA -0.057 nan 4.420 nan 0.000 0.257 181 P C -0.544 176.507 177.300 -0.414 0.000 1.162 181 P CA 0.973 63.925 63.100 -0.247 0.000 0.762 181 P CB 0.215 31.849 31.700 -0.110 0.000 0.753 182 M N 2.946 122.238 119.600 -0.513 0.000 2.073 182 M HA 0.300 4.744 4.480 -0.059 0.000 0.218 182 M C 0.548 176.529 176.300 -0.532 0.000 0.949 182 M CA -0.189 54.500 55.300 -1.018 0.000 0.722 182 M CB 1.700 33.706 32.600 -0.989 0.000 1.762 182 M HN 0.385 nan 8.290 nan 0.000 0.348 183 G N 0.621 109.184 108.800 -0.394 0.000 2.849 183 G HA2 0.272 4.196 3.960 -0.059 0.000 0.174 183 G HA3 0.272 4.196 3.960 -0.059 0.000 0.174 183 G C 0.617 175.099 174.900 -0.697 0.000 1.370 183 G CA -0.141 44.587 45.100 -0.620 0.000 1.040 183 G HN 0.703 nan 8.290 nan 0.000 0.582 184 E N -0.172 119.574 120.200 -0.757 0.000 2.153 184 E HA -0.145 4.170 4.350 -0.059 0.000 0.194 184 E C 1.096 177.658 176.600 -0.064 0.000 0.988 184 E CA 1.539 57.720 56.400 -0.364 0.000 0.811 184 E CB -0.147 29.543 29.700 -0.017 0.000 0.746 184 E HN 0.253 nan 8.360 nan 0.000 0.466 185 D N 0.267 120.648 120.400 -0.032 0.000 2.310 185 D HA -0.116 4.489 4.640 -0.059 0.000 0.212 185 D C 0.694 176.734 176.300 -0.433 0.000 0.965 185 D CA 0.725 54.673 54.000 -0.086 0.000 0.879 185 D CB -0.248 40.581 40.800 0.050 0.000 0.921 185 D HN 0.444 nan 8.370 nan 0.000 0.510 186 W N -0.229 120.714 121.300 -0.594 0.000 3.180 186 W HA 0.191 4.814 4.660 -0.063 0.000 0.254 186 W C -0.092 175.772 176.519 -1.091 0.000 1.318 186 W CA -0.189 56.564 57.345 -0.986 0.000 1.608 186 W CB -0.279 28.601 29.460 -0.967 0.000 1.124 186 W HN -0.218 nan 8.180 nan 0.000 0.694 187 F N 0.689 120.544 119.950 -0.159 0.000 2.507 187 F HA 0.355 4.847 4.527 -0.059 0.000 0.328 187 F C -0.467 175.309 175.800 -0.040 0.000 1.136 187 F CA -1.319 56.649 58.000 -0.054 0.000 0.930 187 F CB 1.175 40.181 39.000 0.010 0.000 1.166 187 F HN -0.492 nan 8.300 nan 0.000 0.436 188 L N 4.846 126.171 121.223 0.169 0.000 2.264 188 L HA 0.480 4.785 4.340 -0.059 0.000 0.287 188 L C -0.660 176.352 176.870 0.236 0.000 1.039 188 L CA -0.296 54.634 54.840 0.151 0.000 0.829 188 L CB 0.069 42.203 42.059 0.126 0.000 1.211 188 L HN 0.392 nan 8.230 nan 0.000 0.427 189 D N 5.144 125.617 120.400 0.122 0.000 2.348 189 D HA 0.131 4.736 4.640 -0.059 0.000 0.253 189 D C 0.357 176.777 176.300 0.200 0.000 1.161 189 D CA 0.378 54.417 54.000 0.064 0.000 0.876 189 D CB 0.844 41.502 40.800 -0.237 0.000 1.160 189 D HN 0.565 nan 8.370 nan 0.000 0.459 190 F N 0.396 120.463 119.950 0.195 0.000 2.798 190 F HA 0.398 4.889 4.527 -0.060 0.000 0.328 190 F C 0.226 176.129 175.800 0.172 0.000 1.098 190 F CA -0.816 57.279 58.000 0.158 0.000 1.172 190 F CB 0.553 39.618 39.000 0.108 0.000 1.072 190 F HN 0.162 nan 8.300 nan 0.000 0.555 191 R N 0.643 121.123 120.500 -0.032 0.000 2.725 191 R HA 0.479 4.784 4.340 -0.059 0.000 0.254 191 R C -2.182 174.041 176.300 -0.129 0.000 1.076 191 R CA -0.641 55.451 56.100 -0.014 0.000 0.940 191 R CB 1.843 32.145 30.300 0.004 0.000 1.260 191 R HN -0.041 nan 8.270 nan 0.000 0.466 192 V N 5.878 125.674 119.914 -0.196 0.000 2.488 192 V HA 0.188 4.272 4.120 -0.059 0.000 0.277 192 V C 1.171 177.133 176.094 -0.220 0.000 1.046 192 V CA -0.088 61.980 62.300 -0.387 0.000 0.986 192 V CB 1.362 32.959 31.823 -0.375 0.000 0.989 192 V HN 0.731 nan 8.190 nan 0.000 0.475 193 L N 3.766 124.865 121.223 -0.208 0.000 2.298 193 L HA 0.477 4.782 4.340 -0.059 0.000 0.209 193 L C 1.076 177.890 176.870 -0.094 0.000 1.084 193 L CA 0.977 55.750 54.840 -0.111 0.000 0.816 193 L CB 0.115 42.133 42.059 -0.067 0.000 0.967 193 L HN 0.835 nan 8.230 nan 0.000 0.460 194 G N -0.554 108.179 108.800 -0.111 0.000 2.451 194 G HA2 0.432 4.356 3.960 -0.059 0.000 0.292 194 G HA3 0.432 4.356 3.960 -0.059 0.000 0.292 194 G C -1.605 173.268 174.900 -0.046 0.000 1.427 194 G CA -0.782 44.280 45.100 -0.064 0.000 0.792 194 G HN -0.167 nan 8.290 nan 0.000 0.498 195 R N -0.371 120.127 120.500 -0.003 0.000 2.534 195 R HA 0.652 4.956 4.340 -0.059 0.000 0.301 195 R C 0.158 176.510 176.300 0.087 0.000 0.961 195 R CA -0.458 55.681 56.100 0.065 0.000 0.871 195 R CB 2.214 32.515 30.300 0.002 0.000 1.170 195 R HN 0.765 nan 8.270 nan 0.000 0.446 196 G N 0.083 108.987 108.800 0.174 0.000 2.938 196 G HA2 0.373 4.298 3.960 -0.059 0.000 0.258 196 G HA3 0.373 4.298 3.960 -0.059 0.000 0.258 196 G C 0.711 175.716 174.900 0.176 0.000 1.356 196 G CA -0.313 44.876 45.100 0.148 0.000 1.052 196 G HN 0.565 nan 8.290 nan 0.000 0.550 197 G N -1.117 107.713 108.800 0.050 0.000 2.422 197 G HA2 -0.013 3.911 3.960 -0.059 0.000 0.218 197 G HA3 -0.013 3.911 3.960 -0.059 0.000 0.218 197 G C 0.885 175.594 174.900 -0.319 0.000 1.140 197 G CA 0.555 45.521 45.100 -0.223 0.000 0.775 197 G HN 0.337 nan 8.290 nan 0.000 0.545 198 F N 0.272 120.310 119.950 0.146 0.000 2.661 198 F HA 0.490 4.982 4.527 -0.058 0.000 0.306 198 F C 1.175 176.821 175.800 -0.258 0.000 1.094 198 F CA 0.285 58.287 58.000 0.004 0.000 1.254 198 F CB 1.325 40.325 39.000 0.001 0.000 1.040 198 F HN 0.348 nan 8.300 nan 0.000 0.562 199 G N -0.046 108.652 108.800 -0.170 0.000 2.341 199 G HA2 0.184 4.109 3.960 -0.059 0.000 0.293 199 G HA3 0.184 4.109 3.960 -0.059 0.000 0.293 199 G C -1.601 173.314 174.900 0.024 0.000 1.298 199 G CA -1.081 43.727 45.100 -0.487 0.000 0.868 199 G HN -0.027 nan 8.290 nan 0.000 0.540 200 E N -1.212 119.019 120.200 0.052 0.000 2.318 200 E HA 0.552 4.867 4.350 -0.059 0.000 0.265 200 E C -0.434 176.184 176.600 0.032 0.000 1.069 200 E CA -0.682 55.744 56.400 0.044 0.000 0.893 200 E CB 2.261 31.862 29.700 -0.166 0.000 1.076 200 E HN 0.310 nan 8.360 nan 0.000 0.414 201 V N 2.816 122.686 119.914 -0.073 0.000 2.435 201 V HA 0.348 4.433 4.120 -0.059 0.000 0.290 201 V C -0.786 175.221 176.094 -0.145 0.000 1.030 201 V CA -0.573 61.726 62.300 -0.003 0.000 0.881 201 V CB 0.453 32.282 31.823 0.010 0.000 0.983 201 V HN 0.476 nan 8.190 nan 0.000 0.445 202 F N 2.075 121.995 119.950 -0.050 0.000 2.492 202 F HA 0.745 5.237 4.527 -0.058 0.000 0.327 202 F C 0.629 176.340 175.800 -0.150 0.000 1.079 202 F CA -0.697 57.245 58.000 -0.096 0.000 0.967 202 F CB 1.683 40.633 39.000 -0.083 0.000 1.169 202 F HN 0.543 nan 8.300 nan 0.000 0.472 203 A N 1.965 124.706 122.820 -0.131 0.000 2.409 203 A HA 0.571 4.856 4.320 -0.059 0.000 0.267 203 A C -0.363 176.907 177.584 -0.522 0.000 1.127 203 A CA -0.330 51.487 52.037 -0.368 0.000 0.795 203 A CB -0.485 18.126 19.000 -0.649 0.000 1.061 203 A HN 1.005 nan 8.150 nan 0.000 0.502 204 C N 1.265 120.497 119.300 -0.113 0.000 3.171 204 C HA 0.834 5.259 4.460 -0.059 0.000 0.308 204 C C -0.741 174.508 174.990 0.432 0.000 1.334 204 C CA -0.743 58.375 59.018 0.166 0.000 1.473 204 C CB 1.003 28.878 27.740 0.225 0.000 1.866 204 C HN 0.935 nan 8.230 nan 0.000 0.465 205 Q N 1.564 121.650 119.800 0.476 0.000 2.333 205 Q HA 0.411 4.715 4.340 -0.059 0.000 0.267 205 Q C -0.802 175.379 176.000 0.301 0.000 1.012 205 Q CA -0.628 55.398 55.803 0.372 0.000 0.824 205 Q CB 1.725 30.624 28.738 0.268 0.000 1.290 205 Q HN 0.893 nan 8.270 nan 0.000 0.449 206 M N 4.323 124.092 119.600 0.281 0.000 2.251 206 M HA 0.057 4.501 4.480 -0.059 0.000 0.346 206 M C 0.234 176.512 176.300 -0.037 0.000 1.499 206 M CA 0.795 56.112 55.300 0.029 0.000 1.128 206 M CB 0.361 33.099 32.600 0.230 0.000 1.809 206 M HN 0.716 nan 8.290 nan 0.000 0.464 207 K N 3.367 123.642 120.400 -0.208 0.000 2.097 207 K HA -0.131 4.154 4.320 -0.059 0.000 0.206 207 K C 1.706 178.278 176.600 -0.047 0.000 1.049 207 K CA 1.613 57.791 56.287 -0.182 0.000 0.933 207 K CB -0.032 32.181 32.500 -0.478 0.000 0.717 207 K HN 0.816 nan 8.250 nan 0.000 0.442 208 A N 1.016 123.849 122.820 0.021 0.000 1.930 208 A HA -0.134 4.151 4.320 -0.059 0.000 0.217 208 A C 2.194 179.854 177.584 0.127 0.000 1.175 208 A CA 2.108 54.226 52.037 0.134 0.000 0.627 208 A CB -0.547 18.653 19.000 0.333 0.000 0.815 208 A HN 0.462 nan 8.150 nan 0.000 0.443 209 T N -6.217 108.412 114.554 0.124 0.000 2.971 209 T HA 0.431 4.746 4.350 -0.059 0.000 0.252 209 T C 1.422 176.161 174.700 0.064 0.000 1.022 209 T CA 1.094 63.255 62.100 0.101 0.000 0.980 209 T CB 0.449 69.385 68.868 0.113 0.000 1.044 209 T HN 1.712 nan 8.240 nan 0.000 0.501 210 G N 1.746 110.581 108.800 0.058 0.000 2.176 210 G HA2 -0.288 3.637 3.960 -0.059 0.000 0.253 210 G HA3 -0.288 3.637 3.960 -0.059 0.000 0.253 210 G C -0.006 174.915 174.900 0.036 0.000 0.979 210 G CA 0.351 45.475 45.100 0.039 0.000 0.641 210 G HN 0.880 nan 8.290 nan 0.000 0.530 211 K N 0.876 121.294 120.400 0.030 0.000 2.350 211 K HA 0.526 4.811 4.320 -0.059 0.000 0.279 211 K C 0.753 177.294 176.600 -0.098 0.000 1.027 211 K CA -0.559 55.685 56.287 -0.071 0.000 0.969 211 K CB 0.129 32.537 32.500 -0.152 0.000 0.954 211 K HN 0.255 nan 8.250 nan 0.000 0.474 212 L N 5.154 126.310 121.223 -0.113 0.000 2.326 212 L HA 0.338 4.643 4.340 -0.059 0.000 0.278 212 L C -0.484 176.304 176.870 -0.137 0.000 1.092 212 L CA -0.594 54.261 54.840 0.025 0.000 0.810 212 L CB 0.343 42.482 42.059 0.133 0.000 1.153 212 L HN 0.681 nan 8.230 nan 0.000 0.439 213 Y N 0.326 120.751 120.300 0.208 0.000 2.638 213 Y HA 0.624 5.139 4.550 -0.059 0.000 0.339 213 Y C -0.029 175.927 175.900 0.094 0.000 1.084 213 Y CA -1.142 57.054 58.100 0.160 0.000 1.068 213 Y CB 2.100 40.681 38.460 0.201 0.000 1.294 213 Y HN 0.560 nan 8.280 nan 0.000 0.480 214 A N 0.692 123.679 122.820 0.278 0.000 2.274 214 A HA 0.497 4.782 4.320 -0.059 0.000 0.309 214 A C -1.099 176.539 177.584 0.091 0.000 1.226 214 A CA -0.402 51.719 52.037 0.140 0.000 0.853 214 A CB 0.155 19.217 19.000 0.103 0.000 1.146 214 A HN 0.786 nan 8.150 nan 0.000 0.518 215 C N 4.171 123.515 119.300 0.073 0.000 2.258 215 C HA 0.495 4.920 4.460 -0.059 0.000 0.321 215 C C 0.387 175.406 174.990 0.048 0.000 1.168 215 C CA -0.754 58.262 59.018 -0.004 0.000 1.531 215 C CB -1.048 26.669 27.740 -0.038 0.000 2.095 215 C HN 0.868 nan 8.230 nan 0.000 0.449 216 K N 5.442 125.842 120.400 -0.000 0.000 2.338 216 K HA 0.224 4.508 4.320 -0.059 0.000 0.290 216 K C -0.089 176.499 176.600 -0.019 0.000 1.069 216 K CA 0.227 56.530 56.287 0.026 0.000 0.941 216 K CB 0.302 32.819 32.500 0.029 0.000 1.023 216 K HN 0.660 nan 8.250 nan 0.000 0.477 217 K N 5.420 125.836 120.400 0.027 0.000 2.183 217 K HA 0.310 4.595 4.320 -0.059 0.000 0.274 217 K C -0.580 175.987 176.600 -0.055 0.000 1.009 217 K CA -0.616 55.644 56.287 -0.046 0.000 0.888 217 K CB 1.222 33.728 32.500 0.011 0.000 1.078 217 K HN 0.499 nan 8.250 nan 0.000 0.459 218 L N 2.902 124.046 121.223 -0.131 0.000 2.319 218 L HA 0.265 4.570 4.340 -0.059 0.000 0.281 218 L C 0.277 177.050 176.870 -0.162 0.000 1.005 218 L CA -0.831 53.943 54.840 -0.111 0.000 0.828 218 L CB 1.171 43.109 42.059 -0.202 0.000 1.227 218 L HN 0.589 nan 8.230 nan 0.000 0.415 219 N N 3.189 121.840 118.700 -0.083 0.000 2.452 219 N HA 0.012 4.717 4.740 -0.059 0.000 0.266 219 N C 0.702 176.200 175.510 -0.019 0.000 1.209 219 N CA 0.105 53.110 53.050 -0.075 0.000 0.929 219 N CB 1.170 39.615 38.487 -0.070 0.000 1.063 219 N HN 0.644 nan 8.380 nan 0.000 0.472 220 K N 3.430 123.784 120.400 -0.077 0.000 2.009 220 K HA -0.172 4.113 4.320 -0.059 0.000 0.210 220 K C 1.624 178.457 176.600 0.389 0.000 1.049 220 K CA 1.653 57.928 56.287 -0.019 0.000 0.929 220 K CB 0.102 32.419 32.500 -0.303 0.000 0.714 220 K HN 0.544 nan 8.250 nan 0.000 0.440 221 K N 0.354 121.007 120.400 0.422 0.000 2.097 221 K HA -0.160 4.125 4.320 -0.059 0.000 0.206 221 K C 2.260 179.003 176.600 0.239 0.000 1.049 221 K CA 1.141 57.636 56.287 0.346 0.000 0.933 221 K CB -0.080 32.512 32.500 0.153 0.000 0.717 221 K HN 0.087 nan 8.250 nan 0.000 0.442 222 R N 1.092 121.724 120.500 0.220 0.000 2.092 222 R HA -0.030 4.275 4.340 -0.059 0.000 0.231 222 R C 2.224 178.737 176.300 0.354 0.000 1.119 222 R CA 0.817 57.074 56.100 0.261 0.000 0.970 222 R CB -0.112 30.351 30.300 0.272 0.000 0.864 222 R HN 0.126 nan 8.270 nan 0.000 0.440 223 L N 0.784 122.158 121.223 0.252 0.000 2.012 223 L HA -0.228 4.077 4.340 -0.059 0.000 0.210 223 L C 2.640 179.513 176.870 0.004 0.000 1.073 223 L CA 1.764 56.616 54.840 0.020 0.000 0.748 223 L CB -0.414 41.664 42.059 0.032 0.000 0.891 223 L HN 0.251 nan 8.230 nan 0.000 0.431 224 K N 0.539 121.012 120.400 0.122 0.000 2.026 224 K HA -0.270 4.015 4.320 -0.059 0.000 0.208 224 K C 2.208 178.757 176.600 -0.084 0.000 1.048 224 K CA 1.740 57.969 56.287 -0.095 0.000 0.929 224 K CB 0.012 32.658 32.500 0.243 0.000 0.713 224 K HN -0.070 nan 8.250 nan 0.000 0.439 225 K N 0.752 121.178 120.400 0.044 0.000 2.057 225 K HA -0.074 4.210 4.320 -0.059 0.000 0.207 225 K C 1.612 178.234 176.600 0.036 0.000 1.049 225 K CA 1.453 57.761 56.287 0.036 0.000 0.931 225 K CB 0.117 32.658 32.500 0.068 0.000 0.714 225 K HN 0.089 nan 8.250 nan 0.000 0.440 226 R N 0.335 120.898 120.500 0.104 0.000 2.359 226 R HA 0.127 4.432 4.340 -0.059 0.000 0.231 226 R C -0.352 175.997 176.300 0.082 0.000 0.913 226 R CA 0.078 56.260 56.100 0.137 0.000 1.075 226 R CB 0.210 30.678 30.300 0.279 0.000 1.087 226 R HN 0.124 nan 8.270 nan 0.000 0.515 227 K N -0.278 120.085 120.400 -0.062 0.000 3.150 227 K HA -0.158 4.127 4.320 -0.059 0.000 0.267 227 K C 0.586 177.109 176.600 -0.128 0.000 1.028 227 K CA 0.419 56.597 56.287 -0.182 0.000 0.753 227 K CB -1.366 31.066 32.500 -0.115 0.000 1.288 227 K HN 0.490 nan 8.250 nan 0.000 0.473 228 G N -0.792 107.916 108.800 -0.153 0.000 3.337 228 G HA2 0.024 3.949 3.960 -0.059 0.000 0.246 228 G HA3 0.024 3.949 3.960 -0.059 0.000 0.246 228 G C 0.797 175.650 174.900 -0.078 0.000 1.131 228 G CA -0.291 44.730 45.100 -0.131 0.000 0.773 228 G HN 0.470 nan 8.290 nan 0.000 0.544 229 Y N 0.174 120.331 120.300 -0.237 0.000 2.128 229 Y HA -0.299 4.216 4.550 -0.058 0.000 0.284 229 Y C 3.011 178.867 175.900 -0.074 0.000 1.154 229 Y CA 1.454 59.341 58.100 -0.355 0.000 1.149 229 Y CB 0.055 37.945 38.460 -0.950 0.000 0.976 229 Y HN 0.361 nan 8.280 nan 0.000 0.505 230 Q N 0.440 120.301 119.800 0.102 0.000 2.061 230 Q HA -0.166 4.138 4.340 -0.059 0.000 0.204 230 Q C 2.430 178.525 176.000 0.157 0.000 0.984 230 Q CA 1.850 57.730 55.803 0.129 0.000 0.846 230 Q CB -0.515 28.270 28.738 0.079 0.000 0.902 230 Q HN 0.461 nan 8.270 nan 0.000 0.421 231 G N -0.038 108.839 108.800 0.128 0.000 2.408 231 G HA2 -0.189 3.736 3.960 -0.059 0.000 0.217 231 G HA3 -0.189 3.736 3.960 -0.059 0.000 0.217 231 G C 1.442 176.440 174.900 0.162 0.000 1.150 231 G CA 0.755 45.937 45.100 0.137 0.000 0.776 231 G HN 0.510 nan 8.290 nan 0.000 0.542 232 A N 0.460 123.383 122.820 0.173 0.000 1.877 232 A HA 0.002 4.287 4.320 -0.059 0.000 0.216 232 A C 2.314 180.149 177.584 0.419 0.000 1.186 232 A CA 2.253 54.440 52.037 0.250 0.000 0.620 232 A CB -0.366 18.734 19.000 0.167 0.000 0.822 232 A HN 0.389 nan 8.150 nan 0.000 0.443 233 M N -0.286 119.578 119.600 0.440 0.000 2.175 233 M HA -0.033 4.411 4.480 -0.059 0.000 0.264 233 M C 1.824 178.214 176.300 0.150 0.000 1.063 233 M CA 1.540 57.044 55.300 0.340 0.000 1.119 233 M CB -0.447 32.409 32.600 0.427 0.000 1.377 233 M HN 0.099 nan 8.290 nan 0.000 0.415 234 V N 0.175 120.183 119.914 0.157 0.000 2.358 234 V HA -0.254 3.830 4.120 -0.059 0.000 0.246 234 V C 2.325 178.464 176.094 0.075 0.000 1.047 234 V CA 2.199 64.560 62.300 0.102 0.000 1.035 234 V CB -0.939 30.951 31.823 0.111 0.000 0.658 234 V HN 0.616 nan 8.190 nan 0.000 0.452 235 E N 0.481 120.741 120.200 0.100 0.000 2.038 235 E HA -0.301 4.014 4.350 -0.059 0.000 0.195 235 E C 2.381 178.983 176.600 0.004 0.000 1.000 235 E CA 1.789 58.233 56.400 0.073 0.000 0.803 235 E CB -0.189 29.576 29.700 0.109 0.000 0.750 235 E HN 0.488 nan 8.360 nan 0.000 0.448 236 K N 0.754 121.133 120.400 -0.036 0.000 2.009 236 K HA -0.227 4.057 4.320 -0.059 0.000 0.210 236 K C 2.128 178.612 176.600 -0.193 0.000 1.049 236 K CA 1.797 57.947 56.287 -0.228 0.000 0.929 236 K CB -0.086 32.030 32.500 -0.641 0.000 0.714 236 K HN 0.035 nan 8.250 nan 0.000 0.440 237 K N 0.397 120.713 120.400 -0.140 0.000 2.063 237 K HA -0.126 4.158 4.320 -0.059 0.000 0.208 237 K C 2.249 178.814 176.600 -0.058 0.000 1.048 237 K CA 1.734 57.962 56.287 -0.098 0.000 0.928 237 K CB -0.187 32.283 32.500 -0.050 0.000 0.713 237 K HN 0.225 nan 8.250 nan 0.000 0.442 238 I N 1.095 121.647 120.570 -0.031 0.000 2.252 238 I HA -0.267 3.868 4.170 -0.059 0.000 0.245 238 I C 2.154 178.250 176.117 -0.035 0.000 1.102 238 I CA 1.101 62.392 61.300 -0.016 0.000 1.385 238 I CB -0.206 37.795 38.000 0.000 0.000 1.064 238 I HN 0.132 nan 8.210 nan 0.000 0.414 239 L N 0.417 121.608 121.223 -0.054 0.000 2.141 239 L HA -0.152 4.153 4.340 -0.059 0.000 0.209 239 L C 2.805 179.638 176.870 -0.061 0.000 1.094 239 L CA 1.083 55.885 54.840 -0.063 0.000 0.763 239 L CB -0.719 41.300 42.059 -0.066 0.000 0.908 239 L HN 0.242 nan 8.230 nan 0.000 0.437 240 A N 1.027 123.799 122.820 -0.080 0.000 1.929 240 A HA -0.189 4.095 4.320 -0.059 0.000 0.216 240 A C 2.308 179.867 177.584 -0.042 0.000 1.176 240 A CA 1.668 53.656 52.037 -0.082 0.000 0.628 240 A CB -0.285 18.640 19.000 -0.124 0.000 0.816 240 A HN 0.473 nan 8.150 nan 0.000 0.444 241 K N 0.124 120.509 120.400 -0.026 0.000 2.393 241 K HA 0.155 4.440 4.320 -0.059 0.000 0.193 241 K C 0.143 176.771 176.600 0.046 0.000 1.026 241 K CA 0.667 56.956 56.287 0.003 0.000 1.064 241 K CB -0.232 32.268 32.500 0.001 0.000 0.833 241 K HN 0.381 nan 8.250 nan 0.000 0.521 242 V N -0.534 119.406 119.914 0.043 0.000 2.630 242 V HA 0.447 4.532 4.120 -0.059 0.000 0.305 242 V C -1.491 174.631 176.094 0.047 0.000 1.046 242 V CA -0.880 61.467 62.300 0.079 0.000 0.934 242 V CB 1.241 33.077 31.823 0.022 0.000 1.003 242 V HN 0.307 nan 8.190 nan 0.000 0.451 243 H N 2.158 121.176 119.070 -0.086 0.000 3.036 243 H HA 0.702 5.223 4.556 -0.058 0.000 0.295 243 H C -0.738 174.390 175.328 -0.334 0.000 1.124 243 H CA 0.512 56.468 56.048 -0.154 0.000 1.507 243 H CB 0.977 30.711 29.762 -0.047 0.000 1.591 243 H HN 1.089 nan 8.280 nan 0.000 0.510 244 S N 2.809 118.080 115.700 -0.714 0.000 2.549 244 S HA 0.269 4.703 4.470 -0.059 0.000 0.280 244 S C 1.007 175.269 174.600 -0.564 0.000 1.109 244 S CA -0.877 56.931 58.200 -0.654 0.000 0.905 244 S CB 1.079 63.804 63.200 -0.791 0.000 1.081 244 S HN 0.859 nan 8.310 nan 0.000 0.477 245 R N 1.587 121.725 120.500 -0.604 0.000 2.280 245 R HA 0.095 4.400 4.340 -0.059 0.000 0.207 245 R C -0.134 175.745 176.300 -0.701 0.000 1.043 245 R CA 1.359 57.040 56.100 -0.697 0.000 1.006 245 R CB -0.468 29.348 30.300 -0.806 0.000 0.885 245 R HN 0.514 nan 8.270 nan 0.000 0.467 246 F N 1.095 120.957 119.950 -0.147 0.000 2.684 246 F HA 0.487 4.979 4.527 -0.058 0.000 0.298 246 F C 0.040 175.759 175.800 -0.136 0.000 1.120 246 F CA -0.672 57.266 58.000 -0.104 0.000 1.332 246 F CB 0.445 39.405 39.000 -0.067 0.000 0.986 246 F HN -0.120 nan 8.300 nan 0.000 0.524 247 I N 0.320 120.838 120.570 -0.087 0.000 2.656 247 I HA 0.258 4.393 4.170 -0.059 0.000 0.292 247 I C -0.484 175.556 176.117 -0.128 0.000 1.144 247 I CA -1.661 59.565 61.300 -0.122 0.000 1.038 247 I CB 2.377 40.265 38.000 -0.187 0.000 1.244 247 I HN -0.255 nan 8.210 nan 0.000 0.420 248 V N 2.144 122.010 119.914 -0.081 0.000 2.617 248 V HA 0.182 4.267 4.120 -0.059 0.000 0.304 248 V C 0.381 176.438 176.094 -0.062 0.000 1.040 248 V CA 0.021 62.291 62.300 -0.049 0.000 1.149 248 V CB 0.472 32.287 31.823 -0.013 0.000 0.914 248 V HN 0.733 nan 8.190 nan 0.000 0.487 249 S N 5.416 121.093 115.700 -0.039 0.000 2.480 249 S HA 0.608 5.043 4.470 -0.059 0.000 0.286 249 S C -0.383 174.221 174.600 0.005 0.000 1.180 249 S CA -0.497 57.691 58.200 -0.019 0.000 1.075 249 S CB 1.304 64.510 63.200 0.011 0.000 0.996 249 S HN 0.842 nan 8.310 nan 0.000 0.487 250 L N 3.477 124.684 121.223 -0.027 0.000 2.281 250 L HA 0.552 4.857 4.340 -0.059 0.000 0.285 250 L C 0.807 177.621 176.870 -0.094 0.000 1.074 250 L CA 0.186 54.985 54.840 -0.068 0.000 0.817 250 L CB 0.647 42.648 42.059 -0.097 0.000 1.168 250 L HN 0.797 nan 8.230 nan 0.000 0.434 251 A N 4.428 127.155 122.820 -0.156 0.000 1.973 251 A HA 0.257 4.542 4.320 -0.059 0.000 0.210 251 A C -0.310 176.934 177.584 -0.566 0.000 1.200 251 A CA 0.657 52.497 52.037 -0.329 0.000 0.707 251 A CB 0.013 18.798 19.000 -0.358 0.000 0.862 251 A HN 0.626 nan 8.150 nan 0.000 0.461 252 Y N -2.058 118.152 120.300 -0.149 0.000 2.544 252 Y HA 0.632 5.145 4.550 -0.060 0.000 0.342 252 Y C -0.222 175.592 175.900 -0.143 0.000 1.062 252 Y CA -0.937 57.116 58.100 -0.077 0.000 1.023 252 Y CB 1.759 40.245 38.460 0.043 0.000 1.308 252 Y HN 0.160 nan 8.280 nan 0.000 0.457 253 A N 3.419 126.267 122.820 0.048 0.000 2.357 253 A HA 0.867 5.152 4.320 -0.059 0.000 0.295 253 A C -1.412 176.218 177.584 0.077 0.000 1.121 253 A CA -0.553 51.431 52.037 -0.089 0.000 0.742 253 A CB 0.205 19.035 19.000 -0.282 0.000 1.181 253 A HN 0.697 nan 8.150 nan 0.000 0.454 254 F N 0.417 120.376 119.950 0.015 0.000 2.726 254 F HA 0.860 5.352 4.527 -0.058 0.000 0.324 254 F C -0.475 175.318 175.800 -0.011 0.000 1.140 254 F CA -1.057 56.945 58.000 0.003 0.000 0.964 254 F CB 1.208 40.199 39.000 -0.014 0.000 1.399 254 F HN 0.597 nan 8.300 nan 0.000 0.491 255 E N 0.044 120.388 120.200 0.240 0.000 2.238 255 E HA 0.617 4.931 4.350 -0.059 0.000 0.267 255 E C -1.121 175.561 176.600 0.137 0.000 0.887 255 E CA -0.918 55.499 56.400 0.029 0.000 0.769 255 E CB 2.268 31.910 29.700 -0.096 0.000 1.187 255 E HN 0.851 nan 8.360 nan 0.000 0.416 256 T N -0.958 113.615 114.554 0.032 0.000 2.889 256 T HA 0.285 4.600 4.350 -0.059 0.000 0.278 256 T C 0.968 175.647 174.700 -0.035 0.000 0.995 256 T CA -0.863 61.263 62.100 0.042 0.000 0.966 256 T CB 1.503 70.400 68.868 0.049 0.000 1.237 256 T HN 0.564 nan 8.240 nan 0.000 0.591 257 K N -0.100 120.297 120.400 -0.005 0.000 2.097 257 K HA -0.124 4.160 4.320 -0.059 0.000 0.206 257 K C 2.120 178.709 176.600 -0.018 0.000 1.049 257 K CA 2.029 58.317 56.287 0.002 0.000 0.933 257 K CB -0.656 31.865 32.500 0.036 0.000 0.717 257 K HN 0.846 nan 8.250 nan 0.000 0.442 258 T N -2.222 112.313 114.554 -0.033 0.000 3.037 258 T HA 0.092 4.406 4.350 -0.059 0.000 0.251 258 T C 0.228 174.853 174.700 -0.126 0.000 1.079 258 T CA -0.199 61.881 62.100 -0.032 0.000 1.067 258 T CB 0.311 69.174 68.868 -0.008 0.000 0.948 258 T HN -0.035 nan 8.240 nan 0.000 0.496 259 D N 0.539 120.820 120.400 -0.199 0.000 2.645 259 D HA 0.473 5.077 4.640 -0.059 0.000 0.228 259 D C -0.883 175.174 176.300 -0.403 0.000 1.148 259 D CA -0.609 53.226 54.000 -0.276 0.000 0.860 259 D CB 2.443 43.126 40.800 -0.197 0.000 1.548 259 D HN 0.184 nan 8.370 nan 0.000 0.460 260 L N 0.623 121.541 121.223 -0.508 0.000 2.334 260 L HA 0.526 4.831 4.340 -0.059 0.000 0.277 260 L C -0.375 176.240 176.870 -0.426 0.000 1.075 260 L CA -0.582 53.908 54.840 -0.584 0.000 0.804 260 L CB 1.319 42.740 42.059 -1.064 0.000 1.174 260 L HN 0.255 nan 8.230 nan 0.000 0.438 261 C N 3.902 122.938 119.300 -0.440 0.000 2.431 261 C HA 0.546 4.970 4.460 -0.059 0.000 0.321 261 C C -0.108 174.597 174.990 -0.474 0.000 1.202 261 C CA -0.780 57.883 59.018 -0.592 0.000 1.398 261 C CB 1.332 28.337 27.740 -1.224 0.000 2.047 261 C HN 0.593 nan 8.230 nan 0.000 0.465 262 L N 3.678 124.736 121.223 -0.274 0.000 2.316 262 L HA 0.502 4.806 4.340 -0.059 0.000 0.280 262 L C -0.508 176.232 176.870 -0.217 0.000 1.006 262 L CA -0.409 54.319 54.840 -0.186 0.000 0.836 262 L CB 1.232 43.261 42.059 -0.049 0.000 1.221 262 L HN 0.404 nan 8.230 nan 0.000 0.418 263 V N 5.507 125.266 119.914 -0.259 0.000 2.385 263 V HA 0.435 4.520 4.120 -0.059 0.000 0.269 263 V C 0.337 176.314 176.094 -0.196 0.000 1.043 263 V CA -0.190 61.946 62.300 -0.273 0.000 0.906 263 V CB 1.125 32.667 31.823 -0.468 0.000 0.995 263 V HN 0.818 nan 8.190 nan 0.000 0.467 264 M N 2.465 122.018 119.600 -0.078 0.000 2.716 264 M HA 0.617 5.062 4.480 -0.059 0.000 0.278 264 M C -0.254 176.178 176.300 0.220 0.000 1.281 264 M CA -0.708 54.605 55.300 0.022 0.000 0.814 264 M CB 1.947 34.554 32.600 0.012 0.000 1.719 264 M HN 0.266 nan 8.290 nan 0.000 0.457 265 T N 2.306 116.986 114.554 0.210 0.000 2.800 265 T HA 0.132 4.447 4.350 -0.059 0.000 0.283 265 T C 0.079 174.881 174.700 0.171 0.000 0.999 265 T CA 0.131 62.363 62.100 0.220 0.000 1.176 265 T CB -0.580 68.348 68.868 0.100 0.000 0.973 265 T HN 0.528 nan 8.240 nan 0.000 0.519 266 I N 4.468 125.145 120.570 0.178 0.000 2.533 266 I HA 0.123 4.258 4.170 -0.059 0.000 0.284 266 I C 0.045 176.214 176.117 0.087 0.000 1.109 266 I CA -0.191 61.184 61.300 0.125 0.000 1.412 266 I CB 0.293 38.365 38.000 0.119 0.000 1.396 266 I HN 0.470 nan 8.210 nan 0.000 0.543 267 M N 7.784 127.428 119.600 0.074 0.000 2.065 267 M HA 0.235 4.679 4.480 -0.059 0.000 0.332 267 M C 0.196 176.538 176.300 0.071 0.000 0.988 267 M CA -0.130 55.209 55.300 0.066 0.000 0.944 267 M CB 0.511 33.144 32.600 0.055 0.000 1.357 267 M HN 0.567 nan 8.290 nan 0.000 0.388 268 N N 1.198 119.950 118.700 0.086 0.000 2.398 268 N HA 0.076 4.781 4.740 -0.059 0.000 0.188 268 N C 1.296 176.900 175.510 0.156 0.000 1.122 268 N CA 0.249 53.364 53.050 0.109 0.000 0.866 268 N CB 0.687 39.245 38.487 0.117 0.000 0.970 268 N HN 0.798 nan 8.380 nan 0.000 0.462 269 G N -0.111 108.768 108.800 0.132 0.000 3.262 269 G HA2 0.363 4.288 3.960 -0.059 0.000 0.228 269 G HA3 0.363 4.288 3.960 -0.059 0.000 0.228 269 G C 0.749 175.757 174.900 0.179 0.000 1.197 269 G CA 0.290 45.474 45.100 0.140 0.000 0.819 269 G HN 0.392 nan 8.290 nan 0.000 0.531 270 G N 0.554 109.434 108.800 0.133 0.000 2.796 270 G HA2 0.026 3.951 3.960 -0.059 0.000 0.226 270 G HA3 0.026 3.951 3.960 -0.059 0.000 0.226 270 G C -0.373 174.596 174.900 0.116 0.000 1.381 270 G CA -0.056 45.069 45.100 0.041 0.000 0.867 270 G HN 0.887 nan 8.290 nan 0.000 0.552 271 D N -1.487 118.987 120.400 0.123 0.000 2.326 271 D HA 0.635 5.240 4.640 -0.059 0.000 0.248 271 D C 1.703 178.162 176.300 0.266 0.000 1.001 271 D CA -0.736 53.358 54.000 0.157 0.000 0.961 271 D CB 0.866 41.733 40.800 0.111 0.000 1.183 271 D HN 0.411 nan 8.370 nan 0.000 0.502 272 I N -0.432 120.243 120.570 0.174 0.000 2.226 272 I HA -0.226 3.908 4.170 -0.059 0.000 0.245 272 I C 2.591 178.854 176.117 0.243 0.000 1.100 272 I CA 0.917 62.343 61.300 0.209 0.000 1.374 272 I CB -0.286 37.779 38.000 0.109 0.000 1.057 272 I HN 0.505 nan 8.210 nan 0.000 0.413 273 R N 0.667 121.293 120.500 0.210 0.000 2.097 273 R HA -0.293 4.012 4.340 -0.059 0.000 0.236 273 R C 2.557 179.020 176.300 0.271 0.000 1.135 273 R CA 2.424 58.674 56.100 0.250 0.000 0.934 273 R CB -0.866 29.578 30.300 0.239 0.000 0.846 273 R HN 0.309 nan 8.270 nan 0.000 0.431 274 Y N 0.893 121.262 120.300 0.116 0.000 2.102 274 Y HA -0.341 4.174 4.550 -0.059 0.000 0.280 274 Y C 2.419 178.311 175.900 -0.013 0.000 1.178 274 Y CA 2.320 60.444 58.100 0.039 0.000 1.146 274 Y CB -0.429 38.002 38.460 -0.047 0.000 0.968 274 Y HN 0.294 nan 8.280 nan 0.000 0.504 275 H N -0.497 118.691 119.070 0.198 0.000 2.428 275 H HA -0.096 4.424 4.556 -0.059 0.000 0.296 275 H C 2.432 177.734 175.328 -0.045 0.000 1.062 275 H CA 1.784 57.894 56.048 0.103 0.000 1.350 275 H CB -0.185 29.675 29.762 0.162 0.000 1.403 275 H HN 0.431 nan 8.280 nan 0.000 0.533 276 I N -0.130 120.339 120.570 -0.168 0.000 2.179 276 I HA -0.316 3.818 4.170 -0.059 0.000 0.242 276 I C 1.748 177.507 176.117 -0.597 0.000 1.088 276 I CA 1.683 62.547 61.300 -0.727 0.000 1.357 276 I CB -0.238 37.169 38.000 -0.988 0.000 1.051 276 I HN 0.168 nan 8.210 nan 0.000 0.409 277 Y N -0.777 119.414 120.300 -0.182 0.000 2.559 277 Y HA 0.097 4.612 4.550 -0.059 0.000 0.279 277 Y C 1.981 177.754 175.900 -0.211 0.000 1.117 277 Y CA 0.312 58.313 58.100 -0.165 0.000 1.263 277 Y CB -0.109 38.277 38.460 -0.122 0.000 1.230 277 Y HN 0.054 nan 8.280 nan 0.000 0.528 278 N N -0.750 117.813 118.700 -0.227 0.000 2.325 278 N HA 0.004 4.709 4.740 -0.059 0.000 0.182 278 N C 1.294 176.584 175.510 -0.366 0.000 1.088 278 N CA 0.239 53.044 53.050 -0.407 0.000 0.879 278 N CB 0.402 38.386 38.487 -0.840 0.000 0.983 278 N HN 0.008 nan 8.380 nan 0.000 0.471 279 V N 0.274 120.032 119.914 -0.261 0.000 2.261 279 V HA -0.085 4.000 4.120 -0.059 0.000 0.235 279 V C 0.691 176.809 176.094 0.041 0.000 1.044 279 V CA 1.192 63.478 62.300 -0.023 0.000 1.007 279 V CB -0.093 31.808 31.823 0.130 0.000 0.647 279 V HN 0.276 nan 8.190 nan 0.000 0.462 280 D N -0.533 119.893 120.400 0.044 0.000 2.557 280 D HA 0.156 4.761 4.640 -0.059 0.000 0.236 280 D C 1.048 177.354 176.300 0.010 0.000 1.154 280 D CA -0.066 53.962 54.000 0.047 0.000 0.985 280 D CB 0.904 41.747 40.800 0.072 0.000 1.010 280 D HN 0.348 nan 8.370 nan 0.000 0.516 281 E N 0.516 120.716 120.200 0.000 0.000 2.136 281 E HA -0.226 4.089 4.350 -0.059 0.000 0.202 281 E C 0.897 177.499 176.600 0.004 0.000 1.019 281 E CA 1.553 57.952 56.400 -0.003 0.000 0.819 281 E CB 0.189 29.889 29.700 -0.000 0.000 0.739 281 E HN 0.369 nan 8.360 nan 0.000 0.458 282 D N -0.457 119.947 120.400 0.007 0.000 2.317 282 D HA -0.015 4.590 4.640 -0.059 0.000 0.211 282 D C -0.168 176.131 176.300 -0.000 0.000 0.966 282 D CA 0.527 54.531 54.000 0.006 0.000 0.876 282 D CB 0.146 40.952 40.800 0.009 0.000 0.927 282 D HN 0.010 nan 8.370 nan 0.000 0.519 283 N N 1.232 119.930 118.700 -0.004 0.000 2.990 283 N HA 0.198 4.902 4.740 -0.059 0.000 0.288 283 N C -2.588 172.895 175.510 -0.045 0.000 1.624 283 N CA -1.128 51.912 53.050 -0.016 0.000 0.961 283 N CB 1.180 39.667 38.487 -0.001 0.000 1.259 283 N HN 0.117 nan 8.380 nan 0.000 0.489 284 P HA 0.392 nan 4.420 nan 0.000 0.274 284 P C 0.598 177.752 177.300 -0.244 0.000 1.237 284 P CA 0.307 63.313 63.100 -0.157 0.000 0.793 284 P CB 0.858 32.489 31.700 -0.114 0.000 0.977 285 G N 0.174 108.710 108.800 -0.439 0.000 2.756 285 G HA2 -0.116 3.809 3.960 -0.059 0.000 0.678 285 G HA3 -0.116 3.809 3.960 -0.059 0.000 0.678 285 G C -1.123 173.567 174.900 -0.349 0.000 1.349 285 G CA -0.879 43.897 45.100 -0.540 0.000 0.847 285 G HN 0.374 nan 8.290 nan 0.000 0.548 286 F N 0.393 120.252 119.950 -0.152 0.000 2.470 286 F HA 0.471 4.963 4.527 -0.059 0.000 0.329 286 F C 1.079 176.796 175.800 -0.139 0.000 1.072 286 F CA -1.217 56.707 58.000 -0.126 0.000 0.989 286 F CB 1.502 40.446 39.000 -0.094 0.000 1.193 286 F HN 0.337 nan 8.300 nan 0.000 0.481 287 Q N 1.734 121.594 119.800 0.100 0.000 2.361 287 Q HA -0.056 4.249 4.340 -0.059 0.000 0.276 287 Q C 1.037 177.021 176.000 -0.028 0.000 1.022 287 Q CA 0.277 56.078 55.803 -0.003 0.000 0.898 287 Q CB 0.904 29.628 28.738 -0.023 0.000 1.246 287 Q HN 0.795 nan 8.270 nan 0.000 0.410 288 E N 3.198 123.358 120.200 -0.067 0.000 2.070 288 E HA -0.204 4.111 4.350 -0.059 0.000 0.197 288 E C -0.892 175.657 176.600 -0.084 0.000 1.004 288 E CA 1.388 57.738 56.400 -0.083 0.000 0.805 288 E CB -0.349 29.291 29.700 -0.100 0.000 0.744 288 E HN 0.454 nan 8.360 nan 0.000 0.451 289 P HA -0.185 nan 4.420 nan 0.000 0.216 289 P C 0.980 178.188 177.300 -0.153 0.000 1.150 289 P CA 1.301 64.339 63.100 -0.104 0.000 0.837 289 P CB -0.088 31.552 31.700 -0.101 0.000 0.786 290 R N -0.221 120.145 120.500 -0.224 0.000 2.081 290 R HA -0.090 4.215 4.340 -0.059 0.000 0.235 290 R C 2.142 178.140 176.300 -0.502 0.000 1.131 290 R CA 1.566 57.387 56.100 -0.466 0.000 0.960 290 R CB -0.825 29.169 30.300 -0.509 0.000 0.856 290 R HN 0.068 nan 8.270 nan 0.000 0.436 291 A N 1.070 123.806 122.820 -0.139 0.000 1.908 291 A HA -0.170 4.114 4.320 -0.059 0.000 0.218 291 A C 2.131 179.748 177.584 0.055 0.000 1.181 291 A CA 1.517 53.608 52.037 0.089 0.000 0.627 291 A CB -0.544 18.536 19.000 0.133 0.000 0.818 291 A HN 0.356 nan 8.150 nan 0.000 0.445 292 I N -2.087 118.472 120.570 -0.019 0.000 2.286 292 I HA -0.217 3.918 4.170 -0.059 0.000 0.248 292 I C 2.326 178.469 176.117 0.043 0.000 1.115 292 I CA 1.396 62.694 61.300 -0.002 0.000 1.392 292 I CB -0.320 37.634 38.000 -0.077 0.000 1.065 292 I HN 0.440 nan 8.210 nan 0.000 0.418 293 F N 0.994 120.823 119.950 -0.203 0.000 2.134 293 F HA -0.286 4.205 4.527 -0.059 0.000 0.299 293 F C 2.281 178.029 175.800 -0.086 0.000 1.097 293 F CA 1.746 59.608 58.000 -0.229 0.000 1.264 293 F CB -0.251 38.519 39.000 -0.383 0.000 1.001 293 F HN -0.027 nan 8.300 nan 0.000 0.479 294 Y N 0.218 120.613 120.300 0.159 0.000 2.263 294 Y HA -0.114 4.400 4.550 -0.059 0.000 0.292 294 Y C 2.694 178.638 175.900 0.072 0.000 1.130 294 Y CA 1.289 59.450 58.100 0.102 0.000 1.179 294 Y CB -1.638 36.901 38.460 0.132 0.000 0.998 294 Y HN -0.021 nan 8.280 nan 0.000 0.532 295 T N 0.322 115.051 114.554 0.292 0.000 2.684 295 T HA -0.259 4.056 4.350 -0.059 0.000 0.267 295 T C 2.278 177.129 174.700 0.252 0.000 1.036 295 T CA 1.646 63.937 62.100 0.320 0.000 1.148 295 T CB -0.722 68.373 68.868 0.379 0.000 0.863 295 T HN 0.416 nan 8.240 nan 0.000 0.436 296 A N 1.369 124.262 122.820 0.122 0.000 1.883 296 A HA -0.209 4.075 4.320 -0.059 0.000 0.217 296 A C 2.320 179.777 177.584 -0.211 0.000 1.186 296 A CA 1.763 53.731 52.037 -0.116 0.000 0.624 296 A CB -0.723 17.916 19.000 -0.603 0.000 0.822 296 A HN 0.569 nan 8.150 nan 0.000 0.444 297 Q N -0.753 118.839 119.800 -0.347 0.000 2.079 297 Q HA -0.082 4.223 4.340 -0.059 0.000 0.200 297 Q C 2.081 177.859 176.000 -0.369 0.000 0.974 297 Q CA 1.443 56.903 55.803 -0.571 0.000 0.840 297 Q CB -0.294 28.282 28.738 -0.270 0.000 0.898 297 Q HN 0.749 nan 8.270 nan 0.000 0.430 298 I N -0.095 120.438 120.570 -0.061 0.000 2.179 298 I HA -0.271 3.863 4.170 -0.059 0.000 0.242 298 I C 2.237 178.370 176.117 0.027 0.000 1.088 298 I CA 0.816 62.137 61.300 0.036 0.000 1.357 298 I CB -0.293 37.795 38.000 0.147 0.000 1.051 298 I HN 0.031 nan 8.210 nan 0.000 0.409 299 V N 0.458 120.421 119.914 0.082 0.000 2.380 299 V HA -0.320 3.765 4.120 -0.059 0.000 0.251 299 V C 2.518 178.614 176.094 0.003 0.000 1.063 299 V CA 2.349 64.727 62.300 0.130 0.000 1.055 299 V CB -0.538 31.398 31.823 0.188 0.000 0.657 299 V HN 0.429 nan 8.190 nan 0.000 0.455 300 S N 0.256 115.863 115.700 -0.156 0.000 2.368 300 S HA -0.112 4.323 4.470 -0.059 0.000 0.224 300 S C 2.079 176.670 174.600 -0.014 0.000 1.029 300 S CA 1.255 59.344 58.200 -0.185 0.000 0.988 300 S CB -0.746 62.050 63.200 -0.673 0.000 0.838 300 S HN 0.686 nan 8.310 nan 0.000 0.462 301 G N 2.184 110.965 108.800 -0.033 0.000 2.459 301 G HA2 -0.151 3.773 3.960 -0.059 0.000 0.217 301 G HA3 -0.151 3.773 3.960 -0.059 0.000 0.217 301 G C 1.351 176.191 174.900 -0.099 0.000 1.183 301 G CA 0.726 45.838 45.100 0.021 0.000 0.776 301 G HN 0.400 nan 8.290 nan 0.000 0.552 302 L N 0.129 121.260 121.223 -0.154 0.000 1.990 302 L HA -0.178 4.126 4.340 -0.059 0.000 0.213 302 L C 2.827 179.339 176.870 -0.597 0.000 1.072 302 L CA 1.976 56.560 54.840 -0.428 0.000 0.755 302 L CB -0.539 41.363 42.059 -0.261 0.000 0.889 302 L HN 0.388 nan 8.230 nan 0.000 0.432 303 E N -0.579 119.525 120.200 -0.159 0.000 2.085 303 E HA -0.319 3.995 4.350 -0.059 0.000 0.194 303 E C 2.082 178.647 176.600 -0.058 0.000 0.994 303 E CA 1.740 58.139 56.400 -0.001 0.000 0.801 303 E CB -0.073 29.700 29.700 0.122 0.000 0.743 303 E HN 0.504 nan 8.360 nan 0.000 0.453 304 H N 0.105 119.117 119.070 -0.097 0.000 2.290 304 H HA -0.119 4.402 4.556 -0.059 0.000 0.298 304 H C 2.212 177.457 175.328 -0.138 0.000 1.087 304 H CA 2.114 58.122 56.048 -0.067 0.000 1.291 304 H CB -0.076 29.671 29.762 -0.024 0.000 1.369 304 H HN 0.121 nan 8.280 nan 0.000 0.492 305 L N -0.703 120.480 121.223 -0.067 0.000 1.989 305 L HA -0.253 4.052 4.340 -0.059 0.000 0.211 305 L C 2.378 179.134 176.870 -0.190 0.000 1.071 305 L CA 1.906 56.673 54.840 -0.122 0.000 0.749 305 L CB -0.692 41.249 42.059 -0.197 0.000 0.890 305 L HN 0.540 nan 8.230 nan 0.000 0.431 306 H N -0.907 117.888 119.070 -0.458 0.000 2.421 306 H HA -0.171 4.350 4.556 -0.059 0.000 0.298 306 H C 2.284 177.019 175.328 -0.989 0.000 1.087 306 H CA 0.839 56.177 56.048 -1.184 0.000 1.330 306 H CB 0.084 28.687 29.762 -1.932 0.000 1.388 306 H HN 0.429 nan 8.280 nan 0.000 0.526 307 Q N 0.439 120.029 119.800 -0.349 0.000 2.291 307 Q HA -0.034 4.271 4.340 -0.059 0.000 0.205 307 Q C 1.192 177.152 176.000 -0.068 0.000 0.970 307 Q CA 0.708 56.466 55.803 -0.075 0.000 0.876 307 Q CB 0.315 29.028 28.738 -0.041 0.000 0.935 307 Q HN 0.432 nan 8.270 nan 0.000 0.455 308 R N 0.225 120.674 120.500 -0.084 0.000 2.552 308 R HA 0.146 4.451 4.340 -0.059 0.000 0.314 308 R C -0.377 175.956 176.300 0.054 0.000 1.041 308 R CA -0.101 55.994 56.100 -0.009 0.000 1.076 308 R CB 0.087 30.389 30.300 0.002 0.000 1.290 308 R HN 0.249 nan 8.270 nan 0.000 0.563 309 N N 0.712 119.467 118.700 0.091 0.000 2.725 309 N HA -0.180 4.525 4.740 -0.059 0.000 0.249 309 N C -1.055 174.620 175.510 0.274 0.000 1.103 309 N CA 0.650 53.857 53.050 0.262 0.000 0.707 309 N CB -0.930 37.671 38.487 0.191 0.000 1.043 309 N HN 0.289 nan 8.380 nan 0.000 0.553 310 I N 0.814 121.534 120.570 0.249 0.000 2.377 310 I HA 0.414 4.549 4.170 -0.059 0.000 0.293 310 I C 0.290 176.627 176.117 0.366 0.000 0.987 310 I CA -0.751 60.684 61.300 0.224 0.000 1.185 310 I CB 1.322 39.393 38.000 0.119 0.000 1.341 310 I HN -0.023 nan 8.210 nan 0.000 0.455 311 I N 5.470 126.232 120.570 0.319 0.000 2.377 311 I HA 0.146 4.281 4.170 -0.059 0.000 0.293 311 I C 0.372 176.680 176.117 0.319 0.000 0.987 311 I CA -0.603 60.914 61.300 0.363 0.000 1.185 311 I CB 1.437 39.593 38.000 0.258 0.000 1.341 311 I HN 0.605 nan 8.210 nan 0.000 0.455 312 Y N 6.208 126.603 120.300 0.158 0.000 2.153 312 Y HA -0.056 4.459 4.550 -0.059 0.000 0.289 312 Y C 1.653 177.595 175.900 0.069 0.000 1.127 312 Y CA 1.108 59.257 58.100 0.082 0.000 1.131 312 Y CB -0.001 38.485 38.460 0.042 0.000 0.995 312 Y HN 0.587 nan 8.280 nan 0.000 0.505 313 R N -0.080 120.473 120.500 0.089 0.000 4.000 313 R HA -0.246 4.058 4.340 -0.059 0.000 0.362 313 R C -0.548 175.608 176.300 -0.239 0.000 1.183 313 R CA 1.202 57.268 56.100 -0.058 0.000 1.011 313 R CB -1.935 28.383 30.300 0.030 0.000 1.501 313 R HN 0.381 nan 8.270 nan 0.000 0.553 314 D N -0.072 119.947 120.400 -0.635 0.000 3.118 314 D HA 0.112 4.717 4.640 -0.059 0.000 0.352 314 D C -1.130 174.539 176.300 -1.051 0.000 1.498 314 D CA -0.419 53.180 54.000 -0.668 0.000 0.759 314 D CB 0.380 40.955 40.800 -0.375 0.000 1.251 314 D HN 0.048 nan 8.370 nan 0.000 0.504 315 L N 2.307 122.962 121.223 -0.946 0.000 2.433 315 L HA 0.398 4.703 4.340 -0.059 0.000 0.275 315 L C -0.271 176.355 176.870 -0.406 0.000 1.128 315 L CA 0.627 55.169 54.840 -0.498 0.000 0.875 315 L CB -0.224 41.780 42.059 -0.091 0.000 1.171 315 L HN 0.195 nan 8.230 nan 0.000 0.463 316 K N 3.468 123.652 120.400 -0.360 0.000 2.575 316 K HA 0.512 4.796 4.320 -0.059 0.000 0.279 316 K C -2.799 173.730 176.600 -0.120 0.000 0.969 316 K CA -1.652 54.344 56.287 -0.486 0.000 0.868 316 K CB 0.922 32.770 32.500 -1.086 0.000 1.457 316 K HN 0.041 nan 8.250 nan 0.000 0.426 317 P HA -0.321 nan 4.420 nan 0.000 0.217 317 P C 0.865 178.213 177.300 0.080 0.000 1.158 317 P CA 2.032 65.193 63.100 0.102 0.000 0.887 317 P CB 0.069 31.873 31.700 0.174 0.000 0.792 318 E N -1.552 118.680 120.200 0.053 0.000 2.347 318 E HA -0.134 4.181 4.350 -0.059 0.000 0.196 318 E C 1.166 177.795 176.600 0.049 0.000 1.008 318 E CA 0.812 57.250 56.400 0.065 0.000 0.852 318 E CB -0.762 28.971 29.700 0.056 0.000 0.783 318 E HN 0.213 nan 8.360 nan 0.000 0.505 319 N N 0.723 119.442 118.700 0.030 0.000 2.424 319 N HA 0.033 4.738 4.740 -0.059 0.000 0.178 319 N C -0.275 175.295 175.510 0.099 0.000 1.060 319 N CA 0.289 53.383 53.050 0.073 0.000 0.901 319 N CB 0.715 39.255 38.487 0.088 0.000 0.979 319 N HN 0.002 nan 8.380 nan 0.000 0.451 320 V N 2.981 122.943 119.914 0.081 0.000 2.353 320 V HA 0.236 4.321 4.120 -0.059 0.000 0.264 320 V C 0.360 176.474 176.094 0.033 0.000 1.049 320 V CA -0.394 61.944 62.300 0.063 0.000 0.896 320 V CB 0.440 32.294 31.823 0.053 0.000 1.025 320 V HN 0.039 nan 8.190 nan 0.000 0.475 321 L N 5.360 126.604 121.223 0.034 0.000 2.379 321 L HA 0.579 4.883 4.340 -0.059 0.000 0.269 321 L C -0.462 176.413 176.870 0.010 0.000 1.084 321 L CA -0.717 54.142 54.840 0.033 0.000 0.802 321 L CB 1.411 43.496 42.059 0.043 0.000 1.175 321 L HN 0.377 nan 8.230 nan 0.000 0.448 322 L N 1.276 122.508 121.223 0.014 0.000 2.325 322 L HA 0.330 4.635 4.340 -0.059 0.000 0.278 322 L C -0.073 176.825 176.870 0.047 0.000 1.023 322 L CA -0.319 54.524 54.840 0.005 0.000 0.811 322 L CB 1.492 43.523 42.059 -0.047 0.000 1.249 322 L HN 0.600 nan 8.230 nan 0.000 0.431 323 D N -0.267 120.166 120.400 0.056 0.000 2.511 323 D HA 0.093 4.698 4.640 -0.059 0.000 0.276 323 D C 0.357 176.697 176.300 0.068 0.000 1.220 323 D CA -0.433 53.605 54.000 0.062 0.000 1.077 323 D CB 0.509 41.341 40.800 0.053 0.000 1.126 323 D HN 0.409 nan 8.370 nan 0.000 0.583 324 D N -0.833 119.608 120.400 0.067 0.000 2.178 324 D HA -0.123 4.482 4.640 -0.059 0.000 0.201 324 D C 0.879 177.206 176.300 0.046 0.000 0.980 324 D CA 1.034 55.075 54.000 0.068 0.000 0.842 324 D CB 0.009 40.845 40.800 0.061 0.000 0.948 324 D HN 0.409 nan 8.370 nan 0.000 0.472 325 D N -0.741 119.683 120.400 0.040 0.000 2.289 325 D HA 0.053 4.658 4.640 -0.059 0.000 0.207 325 D C 1.688 178.001 176.300 0.022 0.000 0.966 325 D CA 1.041 55.056 54.000 0.024 0.000 0.868 325 D CB 0.694 41.513 40.800 0.032 0.000 0.943 325 D HN 0.330 nan 8.370 nan 0.000 0.514 326 G N 0.530 109.362 108.800 0.054 0.000 2.192 326 G HA2 -0.202 3.722 3.960 -0.059 0.000 0.193 326 G HA3 -0.202 3.722 3.960 -0.059 0.000 0.193 326 G C 0.102 175.105 174.900 0.172 0.000 0.999 326 G CA -0.537 44.609 45.100 0.078 0.000 0.659 326 G HN 0.116 nan 8.290 nan 0.000 0.503 327 N N 0.444 119.255 118.700 0.185 0.000 2.530 327 N HA 0.553 5.257 4.740 -0.059 0.000 0.277 327 N C 0.478 176.111 175.510 0.205 0.000 1.168 327 N CA 0.491 53.713 53.050 0.286 0.000 0.979 327 N CB 2.220 40.848 38.487 0.234 0.000 1.141 327 N HN 0.856 nan 8.380 nan 0.000 0.459 328 V N -0.399 119.664 119.914 0.249 0.000 2.769 328 V HA 0.719 4.804 4.120 -0.059 0.000 0.312 328 V C -0.156 176.035 176.094 0.162 0.000 1.058 328 V CA -0.820 61.557 62.300 0.129 0.000 0.952 328 V CB 1.780 33.617 31.823 0.023 0.000 1.019 328 V HN 0.559 nan 8.190 nan 0.000 0.445 329 R N 2.763 123.318 120.500 0.091 0.000 2.725 329 R HA 0.633 4.938 4.340 -0.059 0.000 0.277 329 R C -1.090 175.237 176.300 0.045 0.000 0.987 329 R CA -0.885 55.262 56.100 0.079 0.000 0.901 329 R CB 2.581 32.897 30.300 0.028 0.000 1.207 329 R HN 0.766 nan 8.270 nan 0.000 0.463 330 I N 1.755 122.333 120.570 0.014 0.000 2.634 330 I HA 0.060 4.194 4.170 -0.059 0.000 0.284 330 I C 0.591 176.677 176.117 -0.052 0.000 1.124 330 I CA 0.773 62.056 61.300 -0.029 0.000 1.417 330 I CB 0.962 38.835 38.000 -0.211 0.000 1.396 330 I HN 0.730 nan 8.210 nan 0.000 0.571 331 S N 3.402 119.116 115.700 0.023 0.000 2.720 331 S HA 0.476 4.911 4.470 -0.059 0.000 0.287 331 S C -0.753 173.921 174.600 0.123 0.000 1.168 331 S CA -0.793 57.429 58.200 0.035 0.000 0.832 331 S CB 1.896 65.127 63.200 0.053 0.000 1.166 331 S HN 0.732 nan 8.310 nan 0.000 0.493 332 D N 0.033 120.500 120.400 0.110 0.000 3.515 332 D HA -0.094 4.510 4.640 -0.059 0.000 0.247 332 D C -0.462 175.976 176.300 0.230 0.000 1.084 332 D CA 0.204 54.296 54.000 0.154 0.000 1.030 332 D CB -0.979 39.908 40.800 0.145 0.000 0.946 332 D HN 0.526 nan 8.370 nan 0.000 0.420 333 L N 1.180 122.502 121.223 0.164 0.000 2.741 333 L HA 0.277 4.581 4.340 -0.059 0.000 0.237 333 L C 2.353 179.323 176.870 0.166 0.000 1.178 333 L CA 0.928 55.875 54.840 0.177 0.000 0.973 333 L CB -0.080 42.012 42.059 0.055 0.000 1.255 333 L HN 0.422 nan 8.230 nan 0.000 0.498 334 G N -0.113 108.785 108.800 0.163 0.000 2.471 334 G HA2 -0.137 3.787 3.960 -0.059 0.000 0.219 334 G HA3 -0.137 3.787 3.960 -0.059 0.000 0.219 334 G C 1.353 176.339 174.900 0.144 0.000 1.125 334 G CA 0.226 45.418 45.100 0.153 0.000 0.775 334 G HN 0.372 nan 8.290 nan 0.000 0.548 335 L N 0.517 121.824 121.223 0.141 0.000 2.628 335 L HA 0.414 4.719 4.340 -0.059 0.000 0.229 335 L C 1.574 178.522 176.870 0.131 0.000 1.137 335 L CA -0.526 54.383 54.840 0.114 0.000 0.909 335 L CB 0.111 42.210 42.059 0.066 0.000 1.137 335 L HN 0.196 nan 8.230 nan 0.000 0.470 336 A N 0.155 123.074 122.820 0.166 0.000 2.259 336 A HA 0.578 4.863 4.320 -0.059 0.000 0.278 336 A C -0.461 177.208 177.584 0.142 0.000 1.107 336 A CA -0.177 51.970 52.037 0.184 0.000 0.828 336 A CB 1.333 20.453 19.000 0.200 0.000 1.111 336 A HN -0.043 nan 8.150 nan 0.000 0.498 337 V N -0.372 119.625 119.914 0.140 0.000 2.851 337 V HA 0.490 4.575 4.120 -0.059 0.000 0.307 337 V C -0.948 175.205 176.094 0.098 0.000 1.129 337 V CA -0.501 61.861 62.300 0.103 0.000 0.932 337 V CB 1.842 33.716 31.823 0.084 0.000 1.024 337 V HN 1.043 nan 8.190 nan 0.000 0.426 338 E N 5.921 126.167 120.200 0.076 0.000 2.081 338 E HA 0.494 4.808 4.350 -0.059 0.000 0.276 338 E C -0.763 175.868 176.600 0.052 0.000 0.950 338 E CA -0.593 55.852 56.400 0.074 0.000 0.776 338 E CB 1.084 30.820 29.700 0.061 0.000 1.094 338 E HN 0.741 nan 8.360 nan 0.000 0.402 339 L N 4.284 125.539 121.223 0.054 0.000 2.490 339 L HA 0.110 4.415 4.340 -0.059 0.000 0.274 339 L C 0.568 177.455 176.870 0.028 0.000 1.201 339 L CA 0.116 54.967 54.840 0.018 0.000 0.869 339 L CB 0.219 42.281 42.059 0.005 0.000 1.123 339 L HN 0.487 nan 8.230 nan 0.000 0.484 340 K N 2.112 122.519 120.400 0.011 0.000 2.355 340 K HA 0.316 4.601 4.320 -0.059 0.000 0.270 340 K C 0.251 176.864 176.600 0.021 0.000 1.003 340 K CA -0.471 55.825 56.287 0.016 0.000 0.957 340 K CB 0.584 33.089 32.500 0.007 0.000 0.939 340 K HN 0.705 nan 8.250 nan 0.000 0.482 341 A N 1.828 124.663 122.820 0.025 0.000 2.591 341 A HA 0.226 4.511 4.320 -0.059 0.000 0.244 341 A C 1.266 178.864 177.584 0.024 0.000 1.031 341 A CA 0.914 52.969 52.037 0.029 0.000 0.767 341 A CB -1.110 17.904 19.000 0.024 0.000 0.942 341 A HN 0.973 nan 8.150 nan 0.000 0.514 342 G N 1.055 109.874 108.800 0.032 0.000 2.160 342 G HA2 -0.244 3.681 3.960 -0.059 0.000 0.251 342 G HA3 -0.244 3.681 3.960 -0.059 0.000 0.251 342 G C 0.161 175.069 174.900 0.014 0.000 1.008 342 G CA 0.645 45.761 45.100 0.026 0.000 0.724 342 G HN 1.200 nan 8.290 nan 0.000 0.514 343 Q N -0.557 119.249 119.800 0.010 0.000 2.293 343 Q HA 0.634 4.938 4.340 -0.059 0.000 0.261 343 Q C 0.788 176.773 176.000 -0.026 0.000 0.960 343 Q CA 0.043 55.836 55.803 -0.017 0.000 0.882 343 Q CB 1.573 30.294 28.738 -0.028 0.000 1.275 343 Q HN 0.158 nan 8.270 nan 0.000 0.445 344 T N 2.301 116.823 114.554 -0.053 0.000 2.969 344 T HA 0.278 4.592 4.350 -0.059 0.000 0.250 344 T C -0.374 174.221 174.700 -0.175 0.000 1.021 344 T CA 0.503 62.561 62.100 -0.071 0.000 1.003 344 T CB 0.404 69.260 68.868 -0.020 0.000 1.040 344 T HN 0.470 nan 8.240 nan 0.000 0.492 345 K N 0.208 120.503 120.400 -0.176 0.000 2.480 345 K HA 0.642 4.927 4.320 -0.059 0.000 0.258 345 K C -1.070 175.360 176.600 -0.283 0.000 0.990 345 K CA -0.766 55.371 56.287 -0.251 0.000 0.857 345 K CB 2.320 34.708 32.500 -0.186 0.000 1.384 345 K HN -0.041 nan 8.250 nan 0.000 0.446 346 T N -0.203 114.078 114.554 -0.454 0.000 2.696 346 T HA 0.518 4.833 4.350 -0.059 0.000 0.291 346 T C -1.620 172.694 174.700 -0.643 0.000 1.095 346 T CA -0.644 61.179 62.100 -0.461 0.000 1.026 346 T CB 1.456 70.082 68.868 -0.404 0.000 1.390 346 T HN 0.443 nan 8.240 nan 0.000 0.513 347 K N -0.663 119.499 120.400 -0.396 0.000 2.466 347 K HA 0.693 4.978 4.320 -0.059 0.000 0.260 347 K C -1.211 175.386 176.600 -0.005 0.000 1.011 347 K CA -0.728 55.440 56.287 -0.198 0.000 0.871 347 K CB 2.161 34.624 32.500 -0.061 0.000 1.404 347 K HN 1.073 nan 8.250 nan 0.000 0.450 348 G N 1.554 110.458 108.800 0.173 0.000 2.952 348 G HA2 -0.108 3.817 3.960 -0.059 0.000 0.431 348 G HA3 -0.108 3.817 3.960 -0.059 0.000 0.431 348 G C -1.809 173.246 174.900 0.258 0.000 1.325 348 G CA -0.971 44.247 45.100 0.196 0.000 1.146 348 G HN 0.527 nan 8.290 nan 0.000 0.581 349 Y N 2.048 122.406 120.300 0.096 0.000 2.713 349 Y HA 0.417 4.932 4.550 -0.059 0.000 0.341 349 Y C 0.513 176.440 175.900 0.045 0.000 1.167 349 Y CA 1.356 59.485 58.100 0.047 0.000 1.503 349 Y CB 0.240 38.713 38.460 0.021 0.000 1.199 349 Y HN 1.317 nan 8.280 nan 0.000 0.525 350 A N 4.363 127.064 122.820 -0.198 0.000 2.577 350 A HA 0.790 5.075 4.320 -0.059 0.000 0.297 350 A C -0.310 177.149 177.584 -0.208 0.000 1.060 350 A CA -0.011 51.972 52.037 -0.090 0.000 0.697 350 A CB 0.968 19.994 19.000 0.043 0.000 1.281 350 A HN 1.542 nan 8.150 nan 0.000 0.402 351 G N -0.421 108.300 108.800 -0.132 0.000 2.325 351 G HA2 0.500 4.424 3.960 -0.059 0.000 0.285 351 G HA3 0.500 4.424 3.960 -0.059 0.000 0.285 351 G C -0.706 174.152 174.900 -0.070 0.000 1.303 351 G CA -0.037 44.989 45.100 -0.123 0.000 0.970 351 G HN 1.281 nan 8.290 nan 0.000 0.490 352 T N 3.121 117.657 114.554 -0.030 0.000 2.771 352 T HA 0.626 4.941 4.350 -0.059 0.000 0.281 352 T C -2.479 172.315 174.700 0.156 0.000 0.982 352 T CA -0.681 61.455 62.100 0.060 0.000 0.978 352 T CB 1.725 70.608 68.868 0.025 0.000 0.930 352 T HN 0.400 nan 8.240 nan 0.000 0.447 353 P HA 0.184 nan 4.420 nan 0.000 0.264 353 P C 1.096 178.474 177.300 0.131 0.000 1.183 353 P CA 0.993 64.149 63.100 0.093 0.000 0.763 353 P CB 0.308 32.058 31.700 0.083 0.000 0.807 354 G N 1.474 110.292 108.800 0.030 0.000 2.234 354 G HA2 -0.309 3.616 3.960 -0.059 0.000 0.235 354 G HA3 -0.309 3.616 3.960 -0.059 0.000 0.235 354 G C 0.551 175.320 174.900 -0.217 0.000 0.997 354 G CA -0.114 44.942 45.100 -0.074 0.000 0.623 354 G HN 0.462 nan 8.290 nan 0.000 0.514 355 F N 0.624 120.641 119.950 0.112 0.000 2.746 355 F HA 0.543 5.035 4.527 -0.059 0.000 0.313 355 F C 1.564 177.440 175.800 0.128 0.000 1.095 355 F CA -0.214 57.874 58.000 0.148 0.000 1.224 355 F CB 0.322 39.353 39.000 0.051 0.000 1.060 355 F HN 0.037 nan 8.300 nan 0.000 0.584 356 M N 1.330 121.003 119.600 0.122 0.000 2.188 356 M HA 0.374 4.819 4.480 -0.059 0.000 0.354 356 M C 0.425 176.583 176.300 -0.236 0.000 1.342 356 M CA -0.385 54.852 55.300 -0.104 0.000 1.117 356 M CB 0.720 33.166 32.600 -0.257 0.000 1.670 356 M HN 0.081 nan 8.290 nan 0.000 0.466 357 A N 5.569 128.153 122.820 -0.393 0.000 2.366 357 A HA 0.349 4.633 4.320 -0.059 0.000 0.249 357 A C -1.725 175.467 177.584 -0.655 0.000 1.084 357 A CA -1.329 50.182 52.037 -0.876 0.000 0.794 357 A CB -0.262 18.344 19.000 -0.657 0.000 1.034 357 A HN 0.606 nan 8.150 nan 0.000 0.491 358 P HA -0.262 nan 4.420 nan 0.000 0.215 358 P C 1.394 178.541 177.300 -0.255 0.000 1.163 358 P CA 1.965 64.835 63.100 -0.384 0.000 0.894 358 P CB -0.003 31.512 31.700 -0.309 0.000 0.791 359 E N 0.125 120.189 120.200 -0.227 0.000 2.118 359 E HA -0.193 4.122 4.350 -0.059 0.000 0.195 359 E C 2.178 178.716 176.600 -0.104 0.000 0.992 359 E CA 1.150 57.482 56.400 -0.112 0.000 0.804 359 E CB -1.496 28.177 29.700 -0.044 0.000 0.741 359 E HN 0.268 nan 8.360 nan 0.000 0.458 360 L N 0.449 121.511 121.223 -0.269 0.000 1.994 360 L HA -0.145 4.160 4.340 -0.059 0.000 0.208 360 L C 2.773 179.550 176.870 -0.155 0.000 1.071 360 L CA 1.145 55.781 54.840 -0.340 0.000 0.745 360 L CB -0.179 41.490 42.059 -0.651 0.000 0.892 360 L HN 0.101 nan 8.230 nan 0.000 0.431 361 L N -0.609 120.507 121.223 -0.178 0.000 2.141 361 L HA -0.229 4.076 4.340 -0.059 0.000 0.209 361 L C 2.353 179.220 176.870 -0.005 0.000 1.094 361 L CA 0.941 55.741 54.840 -0.066 0.000 0.763 361 L CB -0.368 41.622 42.059 -0.115 0.000 0.908 361 L HN 0.345 nan 8.230 nan 0.000 0.437 362 L N -0.371 120.828 121.223 -0.039 0.000 2.551 362 L HA 0.007 4.311 4.340 -0.059 0.000 0.228 362 L C 1.538 178.419 176.870 0.019 0.000 1.153 362 L CA 0.705 55.536 54.840 -0.014 0.000 0.851 362 L CB -0.584 41.457 42.059 -0.030 0.000 0.959 362 L HN 0.536 nan 8.230 nan 0.000 0.451 363 G N 0.092 108.921 108.800 0.049 0.000 2.141 363 G HA2 -0.254 3.671 3.960 -0.059 0.000 0.242 363 G HA3 -0.254 3.671 3.960 -0.059 0.000 0.242 363 G C 0.107 175.052 174.900 0.075 0.000 0.982 363 G CA -0.079 45.068 45.100 0.078 0.000 0.662 363 G HN 0.421 nan 8.290 nan 0.000 0.527 364 E N 0.464 120.707 120.200 0.071 0.000 2.371 364 E HA 0.439 4.753 4.350 -0.059 0.000 0.257 364 E C 0.506 177.174 176.600 0.113 0.000 1.134 364 E CA -0.473 55.966 56.400 0.065 0.000 0.919 364 E CB 0.642 30.367 29.700 0.042 0.000 1.025 364 E HN 0.523 nan 8.360 nan 0.000 0.438 365 E N 0.648 120.869 120.200 0.036 0.000 2.398 365 E HA 0.095 4.410 4.350 -0.059 0.000 0.263 365 E C -0.991 175.626 176.600 0.028 0.000 1.046 365 E CA 0.352 56.723 56.400 -0.048 0.000 0.908 365 E CB 0.381 30.031 29.700 -0.084 0.000 0.963 365 E HN 0.306 nan 8.360 nan 0.000 0.431 366 Y N -0.581 119.672 120.300 -0.078 0.000 2.625 366 Y HA 0.482 4.997 4.550 -0.059 0.000 0.338 366 Y C -0.876 174.928 175.900 -0.161 0.000 1.123 366 Y CA -1.253 56.788 58.100 -0.097 0.000 1.046 366 Y CB 1.027 39.434 38.460 -0.087 0.000 1.299 366 Y HN 0.506 nan 8.280 nan 0.000 0.464 367 D N 0.267 120.668 120.400 0.001 0.000 2.855 367 D HA 0.243 4.847 4.640 -0.059 0.000 0.231 367 D C 0.497 176.668 176.300 -0.214 0.000 1.225 367 D CA -0.692 53.118 54.000 -0.317 0.000 1.074 367 D CB -0.264 40.276 40.800 -0.434 0.000 1.235 367 D HN 0.451 nan 8.370 nan 0.000 0.635 368 F N 0.688 120.609 119.950 -0.047 0.000 2.307 368 F HA -0.108 4.383 4.527 -0.059 0.000 0.301 368 F C 2.704 178.466 175.800 -0.063 0.000 1.076 368 F CA 1.030 58.858 58.000 -0.286 0.000 1.383 368 F CB -0.648 37.847 39.000 -0.842 0.000 1.055 368 F HN 0.278 nan 8.300 nan 0.000 0.526 369 S N 1.041 116.894 115.700 0.254 0.000 2.389 369 S HA -0.296 4.138 4.470 -0.059 0.000 0.231 369 S C 2.206 176.956 174.600 0.250 0.000 1.052 369 S CA 1.784 60.182 58.200 0.330 0.000 1.053 369 S CB -1.632 61.694 63.200 0.209 0.000 0.886 369 S HN 0.413 nan 8.310 nan 0.000 0.456 370 V N 0.864 120.847 119.914 0.114 0.000 2.380 370 V HA -0.218 3.866 4.120 -0.059 0.000 0.251 370 V C 1.952 178.112 176.094 0.111 0.000 1.063 370 V CA 2.401 64.720 62.300 0.031 0.000 1.055 370 V CB -1.142 30.577 31.823 -0.174 0.000 0.657 370 V HN 0.318 nan 8.190 nan 0.000 0.455 371 D N -0.553 119.889 120.400 0.069 0.000 2.183 371 D HA -0.079 4.526 4.640 -0.059 0.000 0.203 371 D C 1.993 178.279 176.300 -0.024 0.000 0.969 371 D CA 1.676 55.688 54.000 0.020 0.000 0.842 371 D CB -0.337 40.498 40.800 0.057 0.000 0.957 371 D HN 0.692 nan 8.370 nan 0.000 0.484 372 Y N -0.592 119.871 120.300 0.272 0.000 2.373 372 Y HA -0.068 4.446 4.550 -0.059 0.000 0.293 372 Y C 2.105 178.119 175.900 0.190 0.000 1.129 372 Y CA 0.190 58.423 58.100 0.223 0.000 1.226 372 Y CB -0.232 38.343 38.460 0.191 0.000 1.000 372 Y HN -0.090 nan 8.280 nan 0.000 0.549 373 F N 0.491 120.556 119.950 0.191 0.000 2.113 373 F HA -0.158 4.333 4.527 -0.059 0.000 0.297 373 F C 2.379 178.269 175.800 0.150 0.000 1.103 373 F CA 1.188 59.269 58.000 0.134 0.000 1.248 373 F CB -0.538 38.513 39.000 0.085 0.000 0.999 373 F HN -0.026 nan 8.300 nan 0.000 0.475 374 A N 0.250 123.262 122.820 0.320 0.000 1.940 374 A HA -0.216 4.069 4.320 -0.059 0.000 0.219 374 A C 2.097 179.828 177.584 0.245 0.000 1.176 374 A CA 1.848 54.075 52.037 0.317 0.000 0.631 374 A CB -1.292 17.861 19.000 0.255 0.000 0.814 374 A HN 0.505 nan 8.150 nan 0.000 0.446 375 L N 0.122 121.467 121.223 0.202 0.000 2.046 375 L HA -0.025 4.280 4.340 -0.059 0.000 0.208 375 L C 2.383 179.365 176.870 0.187 0.000 1.077 375 L CA 2.271 57.248 54.840 0.228 0.000 0.747 375 L CB -1.107 41.122 42.059 0.284 0.000 0.896 375 L HN 0.304 nan 8.230 nan 0.000 0.432 376 G N -0.878 107.959 108.800 0.063 0.000 2.491 376 G HA2 -0.245 3.679 3.960 -0.059 0.000 0.218 376 G HA3 -0.245 3.679 3.960 -0.059 0.000 0.218 376 G C 1.516 176.408 174.900 -0.013 0.000 1.180 376 G CA 1.323 46.400 45.100 -0.039 0.000 0.774 376 G HN 0.341 nan 8.290 nan 0.000 0.562 377 V N 0.946 120.791 119.914 -0.115 0.000 2.343 377 V HA -0.192 3.893 4.120 -0.059 0.000 0.247 377 V C 3.155 179.340 176.094 0.152 0.000 1.051 377 V CA 2.384 64.611 62.300 -0.123 0.000 1.036 377 V CB -1.089 30.555 31.823 -0.298 0.000 0.654 377 V HN 0.410 nan 8.190 nan 0.000 0.451 378 T N 0.727 115.458 114.554 0.296 0.000 2.674 378 T HA -0.204 4.111 4.350 -0.059 0.000 0.265 378 T C 1.919 176.791 174.700 0.286 0.000 1.039 378 T CA 1.975 64.279 62.100 0.341 0.000 1.150 378 T CB -0.412 68.640 68.868 0.306 0.000 0.864 378 T HN 0.325 nan 8.240 nan 0.000 0.427 379 L N 0.370 121.768 121.223 0.291 0.000 1.989 379 L HA -0.079 4.226 4.340 -0.059 0.000 0.211 379 L C 2.158 179.205 176.870 0.295 0.000 1.071 379 L CA 1.755 56.775 54.840 0.301 0.000 0.749 379 L CB -1.074 41.196 42.059 0.351 0.000 0.890 379 L HN 0.320 nan 8.230 nan 0.000 0.431 380 Y N 0.494 120.927 120.300 0.221 0.000 2.102 380 Y HA -0.378 4.137 4.550 -0.059 0.000 0.280 380 Y C 2.690 178.711 175.900 0.202 0.000 1.178 380 Y CA 2.479 60.754 58.100 0.292 0.000 1.146 380 Y CB -0.136 38.359 38.460 0.057 0.000 0.968 380 Y HN 0.487 nan 8.280 nan 0.000 0.504 381 E N -0.468 119.929 120.200 0.328 0.000 2.072 381 E HA -0.213 4.101 4.350 -0.059 0.000 0.191 381 E C 2.193 178.761 176.600 -0.054 0.000 0.985 381 E CA 1.286 57.797 56.400 0.185 0.000 0.801 381 E CB -0.178 29.653 29.700 0.218 0.000 0.750 381 E HN 0.546 nan 8.360 nan 0.000 0.452 382 M N 0.064 119.644 119.600 -0.035 0.000 2.149 382 M HA -0.197 4.247 4.480 -0.059 0.000 0.261 382 M C 2.106 178.232 176.300 -0.289 0.000 1.064 382 M CA 1.369 56.554 55.300 -0.191 0.000 1.102 382 M CB -0.182 32.518 32.600 0.166 0.000 1.369 382 M HN 0.222 nan 8.290 nan 0.000 0.408 383 I N -0.664 119.745 120.570 -0.267 0.000 2.339 383 I HA -0.103 4.031 4.170 -0.059 0.000 0.245 383 I C 2.418 178.238 176.117 -0.496 0.000 1.096 383 I CA 0.896 61.901 61.300 -0.492 0.000 1.408 383 I CB -0.260 37.155 38.000 -0.975 0.000 1.092 383 I HN 0.167 nan 8.210 nan 0.000 0.423 384 A N 0.343 122.931 122.820 -0.386 0.000 2.178 384 A HA 0.433 4.717 4.320 -0.059 0.000 0.211 384 A C 1.648 179.168 177.584 -0.106 0.000 1.157 384 A CA 0.607 52.524 52.037 -0.199 0.000 0.780 384 A CB -0.274 18.660 19.000 -0.109 0.000 0.828 384 A HN 0.492 nan 8.150 nan 0.000 0.476 385 A N -0.849 121.863 122.820 -0.180 0.000 2.832 385 A HA -0.186 4.099 4.320 -0.059 0.000 0.280 385 A C 0.450 178.119 177.584 0.141 0.000 1.464 385 A CA 1.640 53.562 52.037 -0.192 0.000 0.804 385 A CB -2.139 16.748 19.000 -0.189 0.000 1.020 385 A HN 1.460 nan 8.150 nan 0.000 0.563 386 R N -2.389 118.219 120.500 0.180 0.000 2.690 386 R HA 0.616 4.921 4.340 -0.059 0.000 0.269 386 R C 0.188 176.640 176.300 0.254 0.000 1.037 386 R CA -0.484 55.761 56.100 0.241 0.000 0.877 386 R CB 0.159 30.561 30.300 0.170 0.000 1.255 386 R HN 1.126 nan 8.270 nan 0.000 0.467 387 G N 0.607 109.483 108.800 0.127 0.000 2.572 387 G HA2 0.379 4.304 3.960 -0.059 0.000 0.261 387 G HA3 0.379 4.304 3.960 -0.059 0.000 0.261 387 G C -1.706 172.998 174.900 -0.328 0.000 1.197 387 G CA -1.555 43.513 45.100 -0.052 0.000 0.870 387 G HN 0.502 nan 8.290 nan 0.000 0.548 388 P HA 0.011 nan 4.420 nan 0.000 0.229 388 P C 0.662 177.312 177.300 -1.084 0.000 1.160 388 P CA 0.978 63.152 63.100 -1.542 0.000 0.777 388 P CB 0.129 30.568 31.700 -2.101 0.000 0.814 389 F N -0.700 119.060 119.950 -0.315 0.000 2.678 389 F HA 0.302 4.793 4.527 -0.059 0.000 0.305 389 F C 1.109 176.831 175.800 -0.130 0.000 1.090 389 F CA -0.320 57.559 58.000 -0.203 0.000 1.272 389 F CB 0.542 39.438 39.000 -0.173 0.000 1.060 389 F HN -0.346 nan 8.300 nan 0.000 0.576 390 R N 0.389 120.889 120.500 0.000 0.000 2.522 390 R HA 0.615 4.920 4.340 -0.059 0.000 0.283 390 R C -0.470 175.830 176.300 0.001 0.000 1.074 390 R CA -0.730 55.378 56.100 0.014 0.000 0.925 390 R CB 1.772 32.086 30.300 0.024 0.000 1.205 390 R HN 0.029 nan 8.270 nan 0.000 0.436 391 A N 2.336 125.159 122.820 0.005 0.000 2.409 391 A HA 0.118 4.403 4.320 -0.059 0.000 0.246 391 A C 0.153 177.745 177.584 0.013 0.000 1.099 391 A CA -0.095 51.950 52.037 0.012 0.000 0.789 391 A CB 0.253 19.259 19.000 0.009 0.000 1.053 391 A HN 0.767 nan 8.150 nan 0.000 0.503 392 R N 0.114 120.624 120.500 0.018 0.000 2.484 392 R HA 0.314 4.619 4.340 -0.059 0.000 0.293 392 R C 1.169 177.464 176.300 -0.009 0.000 1.023 392 R CA 1.208 57.312 56.100 0.006 0.000 1.037 392 R CB -0.314 29.995 30.300 0.015 0.000 0.951 392 R HN 1.758 nan 8.270 nan 0.000 0.418 393 G N 3.050 111.836 108.800 -0.024 0.000 2.155 393 G HA2 -0.339 3.586 3.960 -0.059 0.000 0.257 393 G HA3 -0.339 3.586 3.960 -0.059 0.000 0.257 393 G C -0.012 174.880 174.900 -0.014 0.000 0.983 393 G CA 0.592 45.677 45.100 -0.025 0.000 0.676 393 G HN 0.711 nan 8.290 nan 0.000 0.528 394 E N 0.613 120.808 120.200 -0.008 0.000 2.129 394 E HA 0.448 4.763 4.350 -0.059 0.000 0.283 394 E C 0.057 176.656 176.600 -0.002 0.000 1.080 394 E CA -0.353 56.045 56.400 -0.003 0.000 0.867 394 E CB 0.184 29.886 29.700 0.002 0.000 1.056 394 E HN 0.316 nan 8.360 nan 0.000 0.404 395 K N 3.240 123.638 120.400 -0.003 0.000 2.235 395 K HA 0.318 4.603 4.320 -0.059 0.000 0.266 395 K C -0.584 176.015 176.600 -0.001 0.000 0.980 395 K CA -0.652 55.634 56.287 -0.002 0.000 0.849 395 K CB 1.788 34.285 32.500 -0.005 0.000 1.098 395 K HN 0.346 nan 8.250 nan 0.000 0.445 396 V N -1.092 118.822 119.914 0.000 0.000 3.126 396 V HA 0.482 4.567 4.120 -0.059 0.000 0.314 396 V C -0.273 175.819 176.094 -0.004 0.000 1.138 396 V CA -1.133 61.165 62.300 -0.003 0.000 1.034 396 V CB 1.670 33.491 31.823 -0.004 0.000 1.075 396 V HN 0.701 nan 8.190 nan 0.000 0.442 397 E N 1.571 121.766 120.200 -0.008 0.000 2.404 397 E HA 0.135 4.450 4.350 -0.059 0.000 0.261 397 E C 0.502 177.097 176.600 -0.009 0.000 1.074 397 E CA -0.088 56.306 56.400 -0.009 0.000 0.917 397 E CB 0.361 30.053 29.700 -0.013 0.000 0.965 397 E HN 0.672 nan 8.360 nan 0.000 0.433 398 N N 2.272 120.970 118.700 -0.004 0.000 2.061 398 N HA -0.207 4.498 4.740 -0.059 0.000 0.193 398 N C 1.290 176.794 175.510 -0.010 0.000 1.030 398 N CA 1.464 54.516 53.050 0.003 0.000 0.856 398 N CB -0.064 38.429 38.487 0.011 0.000 1.023 398 N HN 0.376 nan 8.380 nan 0.000 0.424 399 K N 0.908 121.297 120.400 -0.018 0.000 2.103 399 K HA -0.147 4.137 4.320 -0.059 0.000 0.207 399 K C 1.960 178.538 176.600 -0.036 0.000 1.048 399 K CA 0.965 57.236 56.287 -0.027 0.000 0.930 399 K CB -0.072 32.411 32.500 -0.027 0.000 0.716 399 K HN 0.325 nan 8.250 nan 0.000 0.444 400 E N 0.676 120.856 120.200 -0.033 0.000 2.072 400 E HA -0.169 4.145 4.350 -0.059 0.000 0.190 400 E C 1.961 178.527 176.600 -0.058 0.000 0.982 400 E CA 0.544 56.922 56.400 -0.037 0.000 0.803 400 E CB 0.084 29.770 29.700 -0.025 0.000 0.755 400 E HN 0.062 nan 8.360 nan 0.000 0.453 401 L N 1.739 122.928 121.223 -0.058 0.000 2.017 401 L HA -0.160 4.144 4.340 -0.059 0.000 0.208 401 L C 2.262 179.033 176.870 -0.164 0.000 1.073 401 L CA 1.944 56.728 54.840 -0.095 0.000 0.745 401 L CB -0.561 41.464 42.059 -0.058 0.000 0.894 401 L HN 0.002 nan 8.230 nan 0.000 0.432 402 K N -1.228 119.105 120.400 -0.112 0.000 2.044 402 K HA -0.241 4.044 4.320 -0.059 0.000 0.210 402 K C 2.046 178.555 176.600 -0.151 0.000 1.049 402 K CA 1.706 57.921 56.287 -0.121 0.000 0.927 402 K CB -0.135 32.335 32.500 -0.050 0.000 0.713 402 K HN 0.378 nan 8.250 nan 0.000 0.443 403 Q N 0.299 120.031 119.800 -0.113 0.000 2.224 403 Q HA -0.107 4.198 4.340 -0.059 0.000 0.203 403 Q C 2.057 177.982 176.000 -0.125 0.000 0.970 403 Q CA 1.232 56.975 55.803 -0.100 0.000 0.865 403 Q CB 0.026 28.726 28.738 -0.064 0.000 0.922 403 Q HN 0.387 nan 8.270 nan 0.000 0.445 404 R N -0.600 119.795 120.500 -0.174 0.000 2.066 404 R HA 0.001 4.305 4.340 -0.059 0.000 0.224 404 R C 2.414 178.473 176.300 -0.400 0.000 1.122 404 R CA 0.837 56.824 56.100 -0.189 0.000 0.974 404 R CB -0.300 29.921 30.300 -0.131 0.000 0.871 404 R HN 0.012 nan 8.270 nan 0.000 0.435 405 V N 1.961 121.442 119.914 -0.721 0.000 2.324 405 V HA -0.276 3.809 4.120 -0.059 0.000 0.250 405 V C 2.310 178.201 176.094 -0.338 0.000 1.060 405 V CA 1.785 63.571 62.300 -0.857 0.000 1.042 405 V CB -0.421 31.011 31.823 -0.651 0.000 0.650 405 V HN 0.279 nan 8.190 nan 0.000 0.450 406 L N -0.743 120.336 121.223 -0.240 0.000 2.044 406 L HA -0.075 4.230 4.340 -0.059 0.000 0.205 406 L C 2.586 179.412 176.870 -0.073 0.000 1.075 406 L CA 1.433 56.189 54.840 -0.140 0.000 0.747 406 L CB -0.359 41.631 42.059 -0.116 0.000 0.903 406 L HN 0.348 nan 8.230 nan 0.000 0.435 407 E N -1.015 119.148 120.200 -0.062 0.000 2.330 407 E HA -0.001 4.314 4.350 -0.059 0.000 0.200 407 E C 0.736 177.344 176.600 0.014 0.000 0.922 407 E CA -0.016 56.372 56.400 -0.020 0.000 0.935 407 E CB 0.125 29.811 29.700 -0.024 0.000 0.917 407 E HN 0.373 nan 8.360 nan 0.000 0.491 408 Q N 1.367 121.182 119.800 0.026 0.000 2.297 408 Q HA 0.316 4.621 4.340 -0.059 0.000 0.267 408 Q C -0.769 175.299 176.000 0.114 0.000 1.006 408 Q CA -0.264 55.583 55.803 0.074 0.000 0.896 408 Q CB 0.807 29.615 28.738 0.118 0.000 1.186 408 Q HN 0.054 nan 8.270 nan 0.000 0.392 409 A N 4.018 126.875 122.820 0.061 0.000 2.366 409 A HA 0.380 4.664 4.320 -0.059 0.000 0.272 409 A C -0.433 177.133 177.584 -0.030 0.000 1.135 409 A CA -0.617 51.445 52.037 0.042 0.000 0.804 409 A CB 0.731 19.753 19.000 0.035 0.000 1.064 409 A HN 0.634 nan 8.150 nan 0.000 0.499 410 V N 2.712 122.561 119.914 -0.109 0.000 2.686 410 V HA 0.386 4.471 4.120 -0.059 0.000 0.295 410 V C 1.078 176.934 176.094 -0.397 0.000 1.055 410 V CA 0.417 62.489 62.300 -0.380 0.000 1.050 410 V CB 1.184 32.640 31.823 -0.611 0.000 0.984 410 V HN 1.066 nan 8.190 nan 0.000 0.482 411 T N 1.892 116.178 114.554 -0.446 0.000 2.895 411 T HA 0.681 4.996 4.350 -0.059 0.000 0.283 411 T C -1.106 173.302 174.700 -0.487 0.000 1.014 411 T CA -0.572 61.350 62.100 -0.297 0.000 1.037 411 T CB 1.142 69.942 68.868 -0.113 0.000 1.006 411 T HN 0.357 nan 8.240 nan 0.000 0.468 412 Y N 2.215 122.452 120.300 -0.106 0.000 2.326 412 Y HA 0.491 5.005 4.550 -0.059 0.000 0.331 412 Y C -1.776 174.093 175.900 -0.051 0.000 0.962 412 Y CA -2.039 55.914 58.100 -0.246 0.000 1.167 412 Y CB 1.210 39.422 38.460 -0.414 0.000 1.148 412 Y HN 0.632 nan 8.280 nan 0.000 0.463 413 P HA 0.067 nan 4.420 nan 0.000 0.286 413 P C 0.159 177.593 177.300 0.222 0.000 1.293 413 P CA -0.182 63.027 63.100 0.181 0.000 0.770 413 P CB 1.225 33.020 31.700 0.159 0.000 1.206 414 D N -0.412 120.067 120.400 0.131 0.000 2.309 414 D HA -0.110 4.495 4.640 -0.059 0.000 0.212 414 D C 1.457 177.804 176.300 0.079 0.000 0.968 414 D CA 1.022 55.080 54.000 0.096 0.000 0.882 414 D CB 0.188 41.020 40.800 0.052 0.000 0.918 414 D HN 0.437 nan 8.370 nan 0.000 0.503 415 K N -0.041 120.397 120.400 0.063 0.000 2.283 415 K HA -0.051 4.234 4.320 -0.059 0.000 0.202 415 K C 0.511 177.012 176.600 -0.166 0.000 1.048 415 K CA 0.324 56.565 56.287 -0.076 0.000 0.948 415 K CB 0.065 32.458 32.500 -0.177 0.000 0.742 415 K HN 0.067 nan 8.250 nan 0.000 0.458 416 F N 1.349 121.276 119.950 -0.039 0.000 2.412 416 F HA 0.030 4.522 4.527 -0.059 0.000 0.348 416 F C 1.121 176.899 175.800 -0.036 0.000 1.102 416 F CA -0.772 57.205 58.000 -0.038 0.000 1.196 416 F CB 0.912 39.907 39.000 -0.009 0.000 1.144 416 F HN -0.110 nan 8.300 nan 0.000 0.541 417 S N 2.990 118.748 115.700 0.096 0.000 2.646 417 S HA 0.387 4.822 4.470 -0.059 0.000 0.276 417 S C -1.955 172.674 174.600 0.049 0.000 1.222 417 S CA -1.317 56.911 58.200 0.047 0.000 1.014 417 S CB 1.593 64.794 63.200 0.002 0.000 0.991 417 S HN 0.337 nan 8.310 nan 0.000 0.533 418 P HA -0.270 nan 4.420 nan 0.000 0.222 418 P C 1.559 178.873 177.300 0.023 0.000 1.159 418 P CA 2.667 65.771 63.100 0.007 0.000 0.920 418 P CB -0.314 31.387 31.700 0.002 0.000 0.793 419 A N -1.455 121.385 122.820 0.033 0.000 1.898 419 A HA -0.147 4.138 4.320 -0.059 0.000 0.216 419 A C 2.424 180.068 177.584 0.099 0.000 1.181 419 A CA 2.089 54.170 52.037 0.073 0.000 0.620 419 A CB -1.420 17.585 19.000 0.009 0.000 0.819 419 A HN 0.135 nan 8.150 nan 0.000 0.442 420 S N -0.462 115.282 115.700 0.073 0.000 2.353 420 S HA -0.200 4.235 4.470 -0.059 0.000 0.222 420 S C 2.076 176.774 174.600 0.163 0.000 1.035 420 S CA 1.779 60.072 58.200 0.156 0.000 1.025 420 S CB -0.299 63.036 63.200 0.226 0.000 0.902 420 S HN 0.673 nan 8.310 nan 0.000 0.440 421 K N 0.884 121.292 120.400 0.015 0.000 2.009 421 K HA -0.227 4.058 4.320 -0.059 0.000 0.210 421 K C 1.842 178.238 176.600 -0.342 0.000 1.049 421 K CA 2.093 58.113 56.287 -0.446 0.000 0.929 421 K CB -0.351 31.854 32.500 -0.492 0.000 0.714 421 K HN 0.298 nan 8.250 nan 0.000 0.440 422 D N -0.858 119.491 120.400 -0.086 0.000 2.178 422 D HA -0.168 4.437 4.640 -0.059 0.000 0.202 422 D C 1.731 178.074 176.300 0.072 0.000 0.974 422 D CA 0.826 54.845 54.000 0.031 0.000 0.841 422 D CB -0.045 40.857 40.800 0.170 0.000 0.953 422 D HN 0.262 nan 8.370 nan 0.000 0.478 423 F N 0.432 120.288 119.950 -0.158 0.000 2.084 423 F HA -0.110 4.381 4.527 -0.059 0.000 0.296 423 F C 2.211 177.929 175.800 -0.137 0.000 1.111 423 F CA 0.916 58.681 58.000 -0.392 0.000 1.224 423 F CB -0.656 38.051 39.000 -0.488 0.000 0.991 423 F HN 0.109 nan 8.300 nan 0.000 0.471 424 C N 0.620 119.912 119.300 -0.014 0.000 2.413 424 C HA -0.204 4.221 4.460 -0.059 0.000 0.276 424 C C 2.730 177.702 174.990 -0.030 0.000 1.248 424 C CA 1.437 60.461 59.018 0.010 0.000 1.742 424 C CB -1.199 26.702 27.740 0.269 0.000 2.017 424 C HN 0.521 nan 8.230 nan 0.000 0.481 425 E N 0.497 120.667 120.200 -0.049 0.000 2.085 425 E HA -0.215 4.100 4.350 -0.059 0.000 0.194 425 E C 2.319 178.907 176.600 -0.021 0.000 0.994 425 E CA 1.467 57.865 56.400 -0.004 0.000 0.801 425 E CB -0.233 29.436 29.700 -0.052 0.000 0.743 425 E HN 0.703 nan 8.360 nan 0.000 0.453 426 A N 0.724 123.495 122.820 -0.083 0.000 1.968 426 A HA -0.091 4.193 4.320 -0.059 0.000 0.217 426 A C 2.101 179.615 177.584 -0.117 0.000 1.169 426 A CA 0.789 52.777 52.037 -0.082 0.000 0.638 426 A CB -0.322 18.624 19.000 -0.090 0.000 0.812 426 A HN 0.132 nan 8.150 nan 0.000 0.446 427 L N -0.990 120.098 121.223 -0.224 0.000 2.179 427 L HA 0.050 4.355 4.340 -0.059 0.000 0.208 427 L C 1.672 178.532 176.870 -0.017 0.000 1.096 427 L CA 0.607 55.358 54.840 -0.150 0.000 0.779 427 L CB -0.202 41.696 42.059 -0.268 0.000 0.922 427 L HN 0.321 nan 8.230 nan 0.000 0.443 428 L N -0.501 120.696 121.223 -0.043 0.000 2.653 428 L HA 0.084 4.388 4.340 -0.059 0.000 0.231 428 L C 0.468 177.489 176.870 0.250 0.000 1.153 428 L CA -0.312 54.511 54.840 -0.029 0.000 0.933 428 L CB -0.049 41.931 42.059 -0.132 0.000 1.175 428 L HN 0.218 nan 8.230 nan 0.000 0.473 429 Q N 1.263 121.182 119.800 0.199 0.000 2.269 429 Q HA -0.051 4.253 4.340 -0.059 0.000 0.300 429 Q C 0.943 177.075 176.000 0.220 0.000 1.070 429 Q CA 0.319 56.229 55.803 0.177 0.000 0.957 429 Q CB 0.811 29.618 28.738 0.115 0.000 1.131 429 Q HN 0.120 nan 8.270 nan 0.000 0.377 430 K N 1.162 121.655 120.400 0.155 0.000 2.147 430 K HA -0.084 4.201 4.320 -0.059 0.000 0.205 430 K C 0.426 177.033 176.600 0.012 0.000 1.049 430 K CA 0.720 57.049 56.287 0.070 0.000 0.936 430 K CB 0.110 32.635 32.500 0.042 0.000 0.722 430 K HN 0.521 nan 8.250 nan 0.000 0.446 431 D N 1.433 121.856 120.400 0.038 0.000 2.280 431 D HA 0.067 4.671 4.640 -0.059 0.000 0.243 431 D C -1.685 174.642 176.300 0.045 0.000 1.129 431 D CA -2.304 51.711 54.000 0.026 0.000 0.848 431 D CB 1.629 42.446 40.800 0.029 0.000 1.107 431 D HN -0.122 nan 8.370 nan 0.000 0.471 432 P HA -0.112 nan 4.420 nan 0.000 0.222 432 P C 0.732 178.073 177.300 0.068 0.000 1.147 432 P CA 0.741 63.881 63.100 0.065 0.000 0.790 432 P CB 0.606 32.340 31.700 0.057 0.000 0.780 433 E N 0.553 120.783 120.200 0.050 0.000 2.208 433 E HA -0.086 4.228 4.350 -0.059 0.000 0.193 433 E C 1.579 178.205 176.600 0.043 0.000 0.988 433 E CA 0.885 57.312 56.400 0.045 0.000 0.828 433 E CB -0.308 29.412 29.700 0.033 0.000 0.763 433 E HN 0.442 nan 8.360 nan 0.000 0.478 434 K N 0.588 121.015 120.400 0.046 0.000 2.404 434 K HA 0.096 4.381 4.320 -0.059 0.000 0.194 434 K C 0.907 177.536 176.600 0.049 0.000 1.023 434 K CA -0.136 56.177 56.287 0.044 0.000 1.094 434 K CB 0.704 33.230 32.500 0.044 0.000 0.841 434 K HN -0.106 nan 8.250 nan 0.000 0.523 435 R N 1.601 122.136 120.500 0.059 0.000 2.368 435 R HA 0.167 4.472 4.340 -0.059 0.000 0.302 435 R C -0.600 175.713 176.300 0.022 0.000 1.002 435 R CA -0.690 55.447 56.100 0.062 0.000 0.929 435 R CB 0.681 31.052 30.300 0.119 0.000 1.073 435 R HN -0.093 nan 8.270 nan 0.000 0.464 436 L N 3.637 124.848 121.223 -0.021 0.000 2.540 436 L HA 0.159 4.464 4.340 -0.059 0.000 0.276 436 L C 0.688 177.425 176.870 -0.222 0.000 1.212 436 L CA 1.689 56.477 54.840 -0.087 0.000 0.893 436 L CB 1.012 43.004 42.059 -0.112 0.000 1.138 436 L HN 0.957 nan 8.230 nan 0.000 0.491 437 G N 3.113 111.691 108.800 -0.370 0.000 2.947 437 G HA2 0.089 4.014 3.960 -0.059 0.000 0.115 437 G HA3 0.089 4.014 3.960 -0.059 0.000 0.115 437 G C -1.465 173.113 174.900 -0.537 0.000 1.214 437 G CA -0.429 44.091 45.100 -0.966 0.000 1.324 437 G HN 0.303 nan 8.290 nan 0.000 0.645 438 F N 2.944 122.730 119.950 -0.274 0.000 2.402 438 F HA 0.820 5.311 4.527 -0.059 0.000 0.355 438 F C -0.161 175.649 175.800 0.016 0.000 1.123 438 F CA -0.996 56.992 58.000 -0.020 0.000 1.021 438 F CB 1.102 40.206 39.000 0.174 0.000 1.160 438 F HN 0.146 nan 8.300 nan 0.000 0.451 439 R N 4.201 124.456 120.500 -0.409 0.000 2.744 439 R HA 0.273 4.578 4.340 -0.059 0.000 0.279 439 R C -0.574 175.476 176.300 -0.416 0.000 0.977 439 R CA -0.729 55.197 56.100 -0.291 0.000 0.906 439 R CB 1.186 31.390 30.300 -0.159 0.000 1.197 439 R HN 0.840 nan 8.270 nan 0.000 0.463 440 D N 1.018 121.269 120.400 -0.249 0.000 2.713 440 D HA -0.230 4.375 4.640 -0.059 0.000 0.231 440 D C 0.605 176.731 176.300 -0.290 0.000 1.173 440 D CA 1.330 55.211 54.000 -0.198 0.000 0.628 440 D CB -0.906 39.810 40.800 -0.140 0.000 1.033 440 D HN 1.018 nan 8.370 nan 0.000 0.419 441 G N -0.402 108.118 108.800 -0.468 0.000 2.143 441 G HA2 -0.242 3.683 3.960 -0.059 0.000 0.248 441 G HA3 -0.242 3.683 3.960 -0.059 0.000 0.248 441 G C 0.234 174.787 174.900 -0.579 0.000 0.991 441 G CA 1.218 46.068 45.100 -0.416 0.000 0.689 441 G HN 1.448 nan 8.290 nan 0.000 0.522 442 S N -2.856 112.254 115.700 -0.983 0.000 2.636 442 S HA 0.522 4.956 4.470 -0.059 0.000 0.268 442 S C 0.274 174.625 174.600 -0.415 0.000 1.159 442 S CA 0.083 57.986 58.200 -0.495 0.000 0.815 442 S CB 1.200 64.250 63.200 -0.250 0.000 1.130 442 S HN 0.769 nan 8.310 nan 0.000 0.471 443 C N 1.505 120.725 119.300 -0.133 0.000 2.688 443 C HA 0.394 4.818 4.460 -0.059 0.000 0.297 443 C C 1.420 176.277 174.990 -0.222 0.000 1.308 443 C CA -0.311 58.641 59.018 -0.110 0.000 1.726 443 C CB -1.877 25.855 27.740 -0.012 0.000 1.982 443 C HN 0.837 nan 8.230 nan 0.000 0.604 444 D N 1.705 121.966 120.400 -0.232 0.000 2.149 444 D HA -0.083 4.521 4.640 -0.059 0.000 0.198 444 D C 2.250 178.445 176.300 -0.174 0.000 0.990 444 D CA 1.826 55.682 54.000 -0.240 0.000 0.839 444 D CB -0.398 40.291 40.800 -0.185 0.000 0.948 444 D HN 0.544 nan 8.370 nan 0.000 0.460 445 G N 1.166 109.892 108.800 -0.123 0.000 2.459 445 G HA2 -0.267 3.658 3.960 -0.059 0.000 0.217 445 G HA3 -0.267 3.658 3.960 -0.059 0.000 0.217 445 G C 1.713 176.624 174.900 0.018 0.000 1.183 445 G CA 0.697 45.767 45.100 -0.049 0.000 0.776 445 G HN 0.317 nan 8.290 nan 0.000 0.552 446 L N 0.198 121.425 121.223 0.007 0.000 2.043 446 L HA -0.141 4.163 4.340 -0.059 0.000 0.212 446 L C 3.165 180.164 176.870 0.214 0.000 1.075 446 L CA 1.616 56.551 54.840 0.159 0.000 0.752 446 L CB -0.184 41.931 42.059 0.094 0.000 0.891 446 L HN 0.174 nan 8.230 nan 0.000 0.432 447 R N -1.343 119.060 120.500 -0.161 0.000 2.159 447 R HA -0.135 4.170 4.340 -0.059 0.000 0.237 447 R C 1.801 178.208 176.300 0.178 0.000 1.131 447 R CA 1.687 57.550 56.100 -0.395 0.000 0.982 447 R CB -0.585 29.022 30.300 -1.155 0.000 0.868 447 R HN 0.375 nan 8.270 nan 0.000 0.453 448 T N -0.022 114.621 114.554 0.148 0.000 3.160 448 T HA -0.060 4.255 4.350 -0.059 0.000 0.257 448 T C 0.473 175.326 174.700 0.255 0.000 1.147 448 T CA 0.214 62.425 62.100 0.185 0.000 1.064 448 T CB -0.331 68.586 68.868 0.083 0.000 0.949 448 T HN 0.239 nan 8.240 nan 0.000 0.526 449 H N 1.818 121.074 119.070 0.309 0.000 2.815 449 H HA 0.048 4.569 4.556 -0.059 0.000 0.350 449 H C -1.787 173.610 175.328 0.115 0.000 1.080 449 H CA -1.536 54.643 56.048 0.218 0.000 1.433 449 H CB 1.559 31.479 29.762 0.264 0.000 1.432 449 H HN -0.046 nan 8.280 nan 0.000 0.592 450 P HA -0.167 nan 4.420 nan 0.000 0.221 450 P C 1.701 178.981 177.300 -0.033 0.000 1.145 450 P CA 0.489 63.552 63.100 -0.062 0.000 0.795 450 P CB 0.154 31.767 31.700 -0.145 0.000 0.775 451 L N -1.316 119.894 121.223 -0.023 0.000 2.129 451 L HA -0.113 4.192 4.340 -0.059 0.000 0.212 451 L C 1.320 177.885 176.870 -0.509 0.000 1.087 451 L CA 1.760 56.357 54.840 -0.404 0.000 0.757 451 L CB -1.080 40.431 42.059 -0.913 0.000 0.896 451 L HN -0.088 nan 8.230 nan 0.000 0.434 452 F N -1.262 118.678 119.950 -0.017 0.000 2.798 452 F HA 0.222 4.714 4.527 -0.059 0.000 0.291 452 F C 1.907 177.695 175.800 -0.020 0.000 1.174 452 F CA -0.366 57.610 58.000 -0.040 0.000 1.392 452 F CB -0.413 38.676 39.000 0.149 0.000 0.966 452 F HN -0.098 nan 8.300 nan 0.000 0.509 453 R N 0.627 121.166 120.500 0.066 0.000 2.112 453 R HA -0.174 4.130 4.340 -0.059 0.000 0.242 453 R C 0.461 176.772 176.300 0.018 0.000 1.137 453 R CA 1.738 57.861 56.100 0.038 0.000 0.944 453 R CB -0.129 30.168 30.300 -0.005 0.000 0.857 453 R HN 0.237 nan 8.270 nan 0.000 0.435 454 D N -0.603 119.787 120.400 -0.016 0.000 2.615 454 D HA 0.172 4.777 4.640 -0.059 0.000 0.236 454 D C -0.439 175.813 176.300 -0.079 0.000 1.233 454 D CA 0.156 54.132 54.000 -0.039 0.000 0.829 454 D CB 0.513 41.289 40.800 -0.040 0.000 1.024 454 D HN 0.039 nan 8.370 nan 0.000 0.490 455 I N 0.980 121.469 120.570 -0.136 0.000 2.436 455 I HA 0.094 4.229 4.170 -0.059 0.000 0.289 455 I C 0.291 176.206 176.117 -0.337 0.000 1.010 455 I CA -0.532 60.585 61.300 -0.306 0.000 1.098 455 I CB 1.990 39.641 38.000 -0.581 0.000 1.266 455 I HN -0.206 nan 8.210 nan 0.000 0.434 456 S N 5.894 121.453 115.700 -0.234 0.000 2.485 456 S HA 0.113 4.548 4.470 -0.059 0.000 0.312 456 S C 0.834 175.343 174.600 -0.152 0.000 1.102 456 S CA -0.396 57.727 58.200 -0.128 0.000 1.066 456 S CB -0.038 63.131 63.200 -0.052 0.000 1.102 456 S HN 0.516 nan 8.310 nan 0.000 0.519 457 W N 4.121 125.385 121.300 -0.061 0.000 2.325 457 W HA -0.122 4.503 4.660 -0.059 0.000 0.299 457 W C 2.576 179.068 176.519 -0.045 0.000 1.215 457 W CA 1.053 58.343 57.345 -0.091 0.000 1.244 457 W CB -0.124 29.270 29.460 -0.109 0.000 1.140 457 W HN 0.625 nan 8.180 nan 0.000 0.523 458 R N 0.579 121.196 120.500 0.194 0.000 2.073 458 R HA -0.207 4.098 4.340 -0.059 0.000 0.234 458 R C 2.074 178.426 176.300 0.087 0.000 1.134 458 R CA 1.948 58.121 56.100 0.122 0.000 0.952 458 R CB -0.506 29.838 30.300 0.073 0.000 0.850 458 R HN 0.257 nan 8.270 nan 0.000 0.433 459 Q N 0.175 120.004 119.800 0.047 0.000 2.083 459 Q HA -0.149 4.156 4.340 -0.059 0.000 0.198 459 Q C 2.254 178.287 176.000 0.056 0.000 0.969 459 Q CA 1.243 57.067 55.803 0.035 0.000 0.838 459 Q CB -0.103 28.640 28.738 0.010 0.000 0.900 459 Q HN 0.274 nan 8.270 nan 0.000 0.436 460 L N 1.482 122.718 121.223 0.023 0.000 2.013 460 L HA -0.232 4.072 4.340 -0.059 0.000 0.212 460 L C 1.767 178.766 176.870 0.215 0.000 1.073 460 L CA 1.891 56.741 54.840 0.016 0.000 0.753 460 L CB -0.192 41.747 42.059 -0.200 0.000 0.890 460 L HN 0.153 nan 8.230 nan 0.000 0.432 461 E N -0.953 119.391 120.200 0.240 0.000 2.347 461 E HA -0.082 4.233 4.350 -0.059 0.000 0.196 461 E C 1.823 178.550 176.600 0.211 0.000 1.008 461 E CA 0.649 57.263 56.400 0.357 0.000 0.852 461 E CB -0.124 29.744 29.700 0.280 0.000 0.783 461 E HN 0.660 nan 8.360 nan 0.000 0.505 462 A N 0.024 122.921 122.820 0.128 0.000 2.267 462 A HA 0.316 4.601 4.320 -0.059 0.000 0.213 462 A C 1.618 179.218 177.584 0.026 0.000 1.192 462 A CA 0.610 52.681 52.037 0.058 0.000 0.851 462 A CB 0.040 19.069 19.000 0.049 0.000 0.881 462 A HN 0.268 nan 8.150 nan 0.000 0.494 463 G N -1.076 107.759 108.800 0.059 0.000 2.147 463 G HA2 -0.257 3.668 3.960 -0.059 0.000 0.244 463 G HA3 -0.257 3.668 3.960 -0.059 0.000 0.244 463 G C 0.714 175.652 174.900 0.063 0.000 1.005 463 G CA 0.628 45.756 45.100 0.048 0.000 0.713 463 G HN 0.226 nan 8.290 nan 0.000 0.515 464 M N -0.636 119.003 119.600 0.066 0.000 2.466 464 M HA 0.313 4.758 4.480 -0.059 0.000 0.265 464 M C 1.711 178.051 176.300 0.066 0.000 1.122 464 M CA 0.579 55.908 55.300 0.049 0.000 1.157 464 M CB -0.563 32.055 32.600 0.030 0.000 1.352 464 M HN 0.278 nan 8.290 nan 0.000 0.464 465 L N 1.317 122.603 121.223 0.104 0.000 2.490 465 L HA 0.000 4.305 4.340 -0.059 0.000 0.274 465 L C 0.462 177.418 176.870 0.143 0.000 1.201 465 L CA 0.071 54.993 54.840 0.137 0.000 0.869 465 L CB 0.043 42.236 42.059 0.222 0.000 1.123 465 L HN 0.074 nan 8.230 nan 0.000 0.484 466 T N 4.681 119.264 114.554 0.047 0.000 2.799 466 T HA 0.171 4.486 4.350 -0.059 0.000 0.296 466 T C -2.110 172.480 174.700 -0.184 0.000 0.947 466 T CA -0.778 61.300 62.100 -0.037 0.000 1.141 466 T CB 0.481 69.311 68.868 -0.064 0.000 0.891 466 T HN 0.338 nan 8.240 nan 0.000 0.533 467 P HA 0.159 nan 4.420 nan 0.000 0.268 467 P C -1.715 175.254 177.300 -0.551 0.000 1.205 467 P CA -1.356 61.322 63.100 -0.704 0.000 0.771 467 P CB 0.243 31.751 31.700 -0.320 0.000 0.858 468 P HA 0.053 nan 4.420 nan 0.000 0.241 468 P C -0.377 176.806 177.300 -0.194 0.000 1.191 468 P CA 0.739 63.601 63.100 -0.396 0.000 0.771 468 P CB 0.217 31.650 31.700 -0.445 0.000 0.929 469 F N 0.703 120.444 119.950 -0.348 0.000 2.579 469 F HA 0.352 4.843 4.527 -0.059 0.000 0.325 469 F C -1.099 174.591 175.800 -0.184 0.000 1.162 469 F CA -1.057 56.802 58.000 -0.236 0.000 0.946 469 F CB 1.693 40.535 39.000 -0.262 0.000 1.211 469 F HN -0.455 nan 8.300 nan 0.000 0.447 470 V N 7.567 127.184 119.914 -0.494 0.000 2.311 470 V HA 0.386 4.471 4.120 -0.059 0.000 0.275 470 V C -1.975 173.896 176.094 -0.372 0.000 1.022 470 V CA -1.580 60.542 62.300 -0.297 0.000 0.830 470 V CB 0.639 32.339 31.823 -0.206 0.000 1.012 470 V HN 0.574 nan 8.190 nan 0.000 0.452 471 P HA 0.140 nan 4.420 nan 0.000 0.271 471 P C -0.548 176.866 177.300 0.191 0.000 1.218 471 P CA -0.191 62.936 63.100 0.046 0.000 0.780 471 P CB 0.896 32.631 31.700 0.058 0.000 0.901 472 D N 0.740 121.390 120.400 0.416 0.000 2.389 472 D HA 0.050 4.655 4.640 -0.059 0.000 0.247 472 D C 1.228 177.664 176.300 0.228 0.000 1.128 472 D CA 0.123 54.266 54.000 0.238 0.000 0.884 472 D CB 0.913 41.815 40.800 0.170 0.000 1.194 472 D HN 0.127 nan 8.370 nan 0.000 0.441 473 S N 3.148 118.921 115.700 0.122 0.000 2.353 473 S HA -0.163 4.272 4.470 -0.059 0.000 0.222 473 S C 1.763 176.397 174.600 0.057 0.000 1.035 473 S CA 0.936 59.192 58.200 0.094 0.000 1.025 473 S CB 0.017 63.254 63.200 0.061 0.000 0.902 473 S HN 0.520 nan 8.310 nan 0.000 0.440 474 R N 0.781 121.298 120.500 0.029 0.000 2.249 474 R HA -0.021 4.284 4.340 -0.059 0.000 0.230 474 R C 0.239 176.503 176.300 -0.061 0.000 1.121 474 R CA 0.775 56.873 56.100 -0.005 0.000 0.997 474 R CB -0.627 29.672 30.300 -0.002 0.000 0.867 474 R HN 0.339 nan 8.270 nan 0.000 0.465 475 T N 0.740 115.211 114.554 -0.139 0.000 2.837 475 T HA 0.305 4.620 4.350 -0.059 0.000 0.285 475 T C -0.100 174.399 174.700 -0.335 0.000 0.984 475 T CA -0.518 61.366 62.100 -0.361 0.000 1.049 475 T CB 2.656 71.016 68.868 -0.846 0.000 0.947 475 T HN -0.243 nan 8.240 nan 0.000 0.472 476 V N 4.000 123.761 119.914 -0.255 0.000 2.288 476 V HA 0.183 4.268 4.120 -0.059 0.000 0.266 476 V C -0.699 175.258 176.094 -0.229 0.000 1.048 476 V CA -0.837 61.373 62.300 -0.150 0.000 0.842 476 V CB -0.585 31.198 31.823 -0.067 0.000 1.064 476 V HN 0.840 nan 8.190 nan 0.000 0.472 477 Y N 3.748 123.941 120.300 -0.180 0.000 2.518 477 Y HA 0.491 5.006 4.550 -0.059 0.000 0.337 477 Y C 0.882 176.189 175.900 -0.989 0.000 1.261 477 Y CA 0.208 57.966 58.100 -0.571 0.000 1.856 477 Y CB -0.057 38.160 38.460 -0.405 0.000 1.798 477 Y HN 0.696 nan 8.280 nan 0.000 0.440 488 S N -0.376 115.481 115.700 0.263 0.000 2.586 488 S HA 0.396 4.830 4.470 -0.059 0.000 0.296 488 S C -1.340 173.331 174.600 0.119 0.000 1.120 488 S CA -1.009 57.277 58.200 0.142 0.000 0.927 488 S CB 0.749 64.000 63.200 0.086 0.000 1.114 488 S HN 0.668 nan 8.310 nan 0.000 0.453 489 T N 3.001 117.608 114.554 0.089 0.000 2.867 489 T HA 0.214 4.528 4.350 -0.059 0.000 0.290 489 T C 0.559 175.292 174.700 0.056 0.000 1.025 489 T CA 0.098 62.237 62.100 0.065 0.000 1.146 489 T CB -0.084 68.813 68.868 0.048 0.000 1.024 489 T HN 0.710 nan 8.240 nan 0.000 0.519 490 V N 4.421 124.368 119.914 0.054 0.000 2.743 490 V HA 0.356 4.441 4.120 -0.059 0.000 0.301 490 V C 0.510 176.614 176.094 0.016 0.000 1.057 490 V CA -0.645 61.681 62.300 0.044 0.000 1.006 490 V CB 1.422 33.280 31.823 0.059 0.000 1.024 490 V HN 0.740 nan 8.190 nan 0.000 0.473 491 K N 1.513 121.917 120.400 0.007 0.000 2.208 491 K HA 0.645 4.929 4.320 -0.059 0.000 0.247 491 K C 0.821 177.407 176.600 -0.023 0.000 0.953 491 K CA -0.036 56.245 56.287 -0.009 0.000 0.837 491 K CB 1.683 34.182 32.500 -0.002 0.000 1.131 491 K HN 0.999 nan 8.250 nan 0.000 0.431 492 G N 0.193 108.970 108.800 -0.039 0.000 2.176 492 G HA2 -0.226 3.699 3.960 -0.059 0.000 0.253 492 G HA3 -0.226 3.699 3.960 -0.059 0.000 0.253 492 G C -0.103 174.750 174.900 -0.077 0.000 0.979 492 G CA -0.144 44.928 45.100 -0.047 0.000 0.641 492 G HN 0.358 nan 8.290 nan 0.000 0.530 493 V N 1.264 121.108 119.914 -0.116 0.000 2.385 493 V HA 0.727 4.811 4.120 -0.059 0.000 0.269 493 V C 0.676 176.566 176.094 -0.341 0.000 1.043 493 V CA 0.119 62.297 62.300 -0.204 0.000 0.906 493 V CB 1.069 32.762 31.823 -0.216 0.000 0.995 493 V HN 1.114 nan 8.190 nan 0.000 0.467 494 A N 5.360 128.001 122.820 -0.299 0.000 2.356 494 A HA 0.901 5.186 4.320 -0.059 0.000 0.323 494 A C -0.954 176.472 177.584 -0.264 0.000 1.119 494 A CA -0.558 51.300 52.037 -0.299 0.000 0.790 494 A CB 1.042 19.975 19.000 -0.112 0.000 1.273 494 A HN 0.642 nan 8.150 nan 0.000 0.452 495 F N 0.749 120.738 119.950 0.066 0.000 2.421 495 F HA 0.460 4.952 4.527 -0.058 0.000 0.337 495 F C 0.756 176.573 175.800 0.028 0.000 1.105 495 F CA -0.243 57.794 58.000 0.062 0.000 1.049 495 F CB 1.785 40.852 39.000 0.111 0.000 1.139 495 F HN 0.676 nan 8.300 nan 0.000 0.479 496 E N 1.172 121.500 120.200 0.214 0.000 2.390 496 E HA 0.235 4.549 4.350 -0.059 0.000 0.249 496 E C 0.668 177.302 176.600 0.055 0.000 0.981 496 E CA -0.958 55.503 56.400 0.102 0.000 0.860 496 E CB 1.336 31.076 29.700 0.068 0.000 1.278 496 E HN 0.506 nan 8.360 nan 0.000 0.416 497 K N 0.618 121.036 120.400 0.030 0.000 2.020 497 K HA -0.256 4.028 4.320 -0.059 0.000 0.212 497 K C 1.858 178.441 176.600 -0.027 0.000 1.050 497 K CA 1.911 58.201 56.287 0.004 0.000 0.929 497 K CB -0.302 32.203 32.500 0.008 0.000 0.714 497 K HN 0.524 nan 8.250 nan 0.000 0.443 498 A N 1.256 124.065 122.820 -0.018 0.000 1.972 498 A HA -0.193 4.092 4.320 -0.059 0.000 0.219 498 A C 1.660 179.183 177.584 -0.103 0.000 1.169 498 A CA 1.968 53.987 52.037 -0.029 0.000 0.635 498 A CB -0.466 18.535 19.000 0.003 0.000 0.810 498 A HN 0.438 nan 8.150 nan 0.000 0.446 499 D N -0.354 119.955 120.400 -0.151 0.000 2.077 499 D HA -0.121 4.484 4.640 -0.059 0.000 0.196 499 D C 2.379 178.141 176.300 -0.897 0.000 0.986 499 D CA 2.367 56.093 54.000 -0.455 0.000 0.829 499 D CB -0.872 39.797 40.800 -0.219 0.000 0.983 499 D HN 0.589 nan 8.370 nan 0.000 0.453 500 T N -1.144 113.106 114.554 -0.506 0.000 2.915 500 T HA -0.093 4.222 4.350 -0.059 0.000 0.269 500 T C 1.786 176.375 174.700 -0.185 0.000 1.071 500 T CA 1.065 62.978 62.100 -0.312 0.000 1.132 500 T CB -0.142 68.685 68.868 -0.069 0.000 0.878 500 T HN 0.110 nan 8.240 nan 0.000 0.479 501 E N 0.051 120.156 120.200 -0.159 0.000 2.047 501 E HA 0.017 4.332 4.350 -0.059 0.000 0.191 501 E C 1.653 178.199 176.600 -0.090 0.000 0.987 501 E CA 1.103 57.452 56.400 -0.085 0.000 0.799 501 E CB -0.300 29.374 29.700 -0.045 0.000 0.752 501 E HN 0.610 nan 8.360 nan 0.000 0.449 502 F N 0.573 120.341 119.950 -0.304 0.000 2.126 502 F HA -0.205 4.287 4.527 -0.058 0.000 0.299 502 F C 1.651 177.357 175.800 -0.157 0.000 1.096 502 F CA 1.483 59.301 58.000 -0.304 0.000 1.255 502 F CB -0.341 38.321 39.000 -0.563 0.000 0.997 502 F HN -0.003 nan 8.300 nan 0.000 0.479 503 F N 0.302 120.043 119.950 -0.347 0.000 2.171 503 F HA -0.245 4.246 4.527 -0.060 0.000 0.300 503 F C 2.547 178.187 175.800 -0.267 0.000 1.090 503 F CA 1.033 58.794 58.000 -0.398 0.000 1.293 503 F CB -0.595 38.226 39.000 -0.298 0.000 1.013 503 F HN 0.072 nan 8.300 nan 0.000 0.486 504 Q N 0.172 119.963 119.800 -0.015 0.000 2.083 504 Q HA -0.205 4.099 4.340 -0.059 0.000 0.198 504 Q C 2.067 178.027 176.000 -0.067 0.000 0.969 504 Q CA 1.267 57.055 55.803 -0.026 0.000 0.838 504 Q CB -0.182 28.542 28.738 -0.023 0.000 0.900 504 Q HN 0.445 nan 8.270 nan 0.000 0.436 505 E N 0.355 120.486 120.200 -0.115 0.000 2.049 505 E HA -0.244 4.070 4.350 -0.059 0.000 0.198 505 E C 1.667 178.163 176.600 -0.174 0.000 1.007 505 E CA 1.191 57.509 56.400 -0.136 0.000 0.809 505 E CB -0.164 29.460 29.700 -0.128 0.000 0.749 505 E HN 0.305 nan 8.360 nan 0.000 0.450 506 F N 1.207 120.889 119.950 -0.448 0.000 2.095 506 F HA -0.112 4.380 4.527 -0.059 0.000 0.298 506 F C 1.297 176.947 175.800 -0.250 0.000 1.104 506 F CA 1.281 59.032 58.000 -0.415 0.000 1.232 506 F CB -0.225 38.424 39.000 -0.585 0.000 0.987 506 F HN 0.022 nan 8.300 nan 0.000 0.475 507 A N 0.155 123.020 122.820 0.075 0.000 3.052 507 A HA 0.208 4.493 4.320 -0.059 0.000 0.266 507 A C 1.290 178.851 177.584 -0.039 0.000 1.855 507 A CA 0.525 52.595 52.037 0.055 0.000 1.473 507 A CB -1.276 17.775 19.000 0.084 0.000 1.038 507 A HN 0.460 nan 8.150 nan 0.000 0.619 508 S N 0.014 115.640 115.700 -0.124 0.000 2.558 508 S HA 0.425 4.859 4.470 -0.059 0.000 0.217 508 S C 1.306 175.841 174.600 -0.108 0.000 0.975 508 S CA 0.566 58.688 58.200 -0.129 0.000 0.912 508 S CB -0.336 62.757 63.200 -0.179 0.000 0.776 508 S HN 2.094 nan 8.310 nan 0.000 0.526 509 G N 0.942 109.704 108.800 -0.063 0.000 2.545 509 G HA2 -0.166 3.759 3.960 -0.059 0.000 0.240 509 G HA3 -0.166 3.759 3.960 -0.059 0.000 0.240 509 G C -0.321 174.544 174.900 -0.057 0.000 1.172 509 G CA -0.277 44.804 45.100 -0.033 0.000 0.949 509 G HN 0.576 nan 8.290 nan 0.000 0.574 510 T N 0.676 115.138 114.554 -0.153 0.000 2.875 510 T HA 0.508 4.822 4.350 -0.059 0.000 0.284 510 T C 0.049 174.583 174.700 -0.276 0.000 0.995 510 T CA 0.175 62.105 62.100 -0.283 0.000 1.060 510 T CB 1.367 69.986 68.868 -0.414 0.000 0.967 510 T HN 0.823 nan 8.240 nan 0.000 0.476 511 C N 5.681 124.806 119.300 -0.292 0.000 2.265 511 C HA 0.289 4.713 4.460 -0.059 0.000 0.332 511 C C -0.875 174.051 174.990 -0.106 0.000 1.248 511 C CA -1.351 57.558 59.018 -0.181 0.000 1.727 511 C CB 0.468 28.112 27.740 -0.159 0.000 2.348 511 C HN 0.735 nan 8.230 nan 0.000 0.519 512 P HA -0.167 nan 4.420 nan 0.000 0.213 512 P C 1.507 178.837 177.300 0.051 0.000 1.176 512 P CA 1.704 64.808 63.100 0.006 0.000 0.919 512 P CB 0.125 31.821 31.700 -0.007 0.000 0.791 513 I N -0.798 119.743 120.570 -0.049 0.000 2.099 513 I HA -0.188 3.946 4.170 -0.059 0.000 0.239 513 I C -0.544 175.528 176.117 -0.075 0.000 1.066 513 I CA 2.038 63.255 61.300 -0.138 0.000 1.324 513 I CB -1.995 35.768 38.000 -0.396 0.000 1.037 513 I HN 0.030 nan 8.210 nan 0.000 0.401 514 P HA -0.202 nan 4.420 nan 0.000 0.216 514 P C 1.260 178.624 177.300 0.107 0.000 1.150 514 P CA 1.342 64.486 63.100 0.074 0.000 0.837 514 P CB -0.142 31.608 31.700 0.082 0.000 0.786 515 W N 0.790 122.031 121.300 -0.098 0.000 2.358 515 W HA -0.155 4.469 4.660 -0.059 0.000 0.303 515 W C 2.310 178.835 176.519 0.011 0.000 1.208 515 W CA 1.611 58.924 57.345 -0.052 0.000 1.274 515 W CB -0.772 28.617 29.460 -0.118 0.000 1.138 515 W HN -0.038 nan 8.180 nan 0.000 0.515 516 Q N -0.167 119.702 119.800 0.115 0.000 2.084 516 Q HA -0.238 4.067 4.340 -0.059 0.000 0.202 516 Q C 2.059 177.935 176.000 -0.207 0.000 0.978 516 Q CA 1.970 57.718 55.803 -0.092 0.000 0.844 516 Q CB -0.431 28.311 28.738 0.007 0.000 0.898 516 Q HN 0.413 nan 8.270 nan 0.000 0.426 517 E N 0.686 120.821 120.200 -0.108 0.000 2.085 517 E HA -0.250 4.064 4.350 -0.059 0.000 0.194 517 E C 1.909 178.455 176.600 -0.091 0.000 0.994 517 E CA 1.187 57.535 56.400 -0.085 0.000 0.801 517 E CB 0.022 29.722 29.700 0.001 0.000 0.743 517 E HN 0.329 nan 8.360 nan 0.000 0.453 518 E N 0.096 120.249 120.200 -0.078 0.000 2.031 518 E HA -0.230 4.084 4.350 -0.059 0.000 0.193 518 E C 1.998 178.503 176.600 -0.159 0.000 0.994 518 E CA 1.216 57.578 56.400 -0.063 0.000 0.800 518 E CB 0.086 29.808 29.700 0.036 0.000 0.752 518 E HN 0.122 nan 8.360 nan 0.000 0.447 519 M N 0.411 119.803 119.600 -0.347 0.000 2.108 519 M HA -0.141 4.304 4.480 -0.059 0.000 0.261 519 M C 2.360 178.572 176.300 -0.147 0.000 1.066 519 M CA 1.310 56.424 55.300 -0.309 0.000 1.107 519 M CB -0.779 31.482 32.600 -0.565 0.000 1.356 519 M HN 0.268 nan 8.290 nan 0.000 0.406 520 I N -0.436 120.010 120.570 -0.206 0.000 2.286 520 I HA -0.251 3.883 4.170 -0.059 0.000 0.245 520 I C 2.166 178.250 176.117 -0.054 0.000 1.104 520 I CA 1.086 62.300 61.300 -0.144 0.000 1.397 520 I CB -0.339 37.496 38.000 -0.275 0.000 1.072 520 I HN 0.340 nan 8.210 nan 0.000 0.417 521 E N 0.333 120.494 120.200 -0.064 0.000 2.072 521 E HA -0.190 4.125 4.350 -0.059 0.000 0.191 521 E C 1.942 178.536 176.600 -0.010 0.000 0.985 521 E CA 1.899 58.279 56.400 -0.034 0.000 0.801 521 E CB -0.093 29.586 29.700 -0.035 0.000 0.750 521 E HN 0.537 nan 8.360 nan 0.000 0.452 522 T N -3.075 111.476 114.554 -0.006 0.000 3.129 522 T HA 0.243 4.558 4.350 -0.059 0.000 0.251 522 T C 1.480 176.203 174.700 0.038 0.000 1.117 522 T CA 0.378 62.487 62.100 0.015 0.000 1.034 522 T CB 0.548 69.427 68.868 0.019 0.000 0.968 522 T HN 0.295 nan 8.240 nan 0.000 0.526 523 G N 0.358 109.189 108.800 0.052 0.000 2.176 523 G HA2 -0.313 3.611 3.960 -0.059 0.000 0.253 523 G HA3 -0.313 3.611 3.960 -0.059 0.000 0.253 523 G C 0.860 175.826 174.900 0.111 0.000 0.979 523 G CA 0.209 45.357 45.100 0.080 0.000 0.641 523 G HN 0.500 nan 8.290 nan 0.000 0.530 524 V N 0.337 120.326 119.914 0.125 0.000 2.358 524 V HA -0.028 4.056 4.120 -0.059 0.000 0.246 524 V C 2.234 178.507 176.094 0.298 0.000 1.047 524 V CA 2.436 64.850 62.300 0.190 0.000 1.035 524 V CB -0.718 31.220 31.823 0.192 0.000 0.658 524 V HN 0.485 nan 8.190 nan 0.000 0.452 525 F N 2.152 122.140 119.950 0.064 0.000 2.043 525 F HA -0.180 4.311 4.527 -0.060 0.000 0.297 525 F C 2.245 178.140 175.800 0.159 0.000 1.121 525 F CA 2.041 60.023 58.000 -0.029 0.000 1.199 525 F CB -1.064 37.733 39.000 -0.338 0.000 0.968 525 F HN 0.155 nan 8.300 nan 0.000 0.478 526 G N -0.406 108.440 108.800 0.077 0.000 2.442 526 G HA2 -0.285 3.640 3.960 -0.059 0.000 0.219 526 G HA3 -0.285 3.640 3.960 -0.059 0.000 0.219 526 G C 1.349 176.251 174.900 0.003 0.000 1.141 526 G CA 1.165 46.270 45.100 0.008 0.000 0.763 526 G HN 0.397 nan 8.290 nan 0.000 0.554 527 D N 0.417 120.853 120.400 0.059 0.000 2.123 527 D HA -0.019 4.586 4.640 -0.059 0.000 0.200 527 D C 2.562 178.898 176.300 0.060 0.000 0.976 527 D CA 0.514 54.551 54.000 0.062 0.000 0.831 527 D CB -0.204 40.642 40.800 0.076 0.000 0.974 527 D HN 0.309 nan 8.370 nan 0.000 0.469 528 L N 0.192 121.482 121.223 0.112 0.000 2.446 528 L HA 0.047 4.352 4.340 -0.059 0.000 0.219 528 L C 1.528 178.445 176.870 0.079 0.000 1.116 528 L CA 0.304 55.198 54.840 0.090 0.000 0.844 528 L CB -0.180 41.936 42.059 0.095 0.000 0.970 528 L HN -0.088 nan 8.230 nan 0.000 0.457 529 N N 0.025 118.742 118.700 0.029 0.000 2.461 529 N HA -0.021 4.684 4.740 -0.059 0.000 0.188 529 N C 0.490 176.038 175.510 0.064 0.000 1.134 529 N CA -0.048 52.997 53.050 -0.009 0.000 0.878 529 N CB 0.231 38.454 38.487 -0.440 0.000 0.972 529 N HN 0.131 nan 8.380 nan 0.000 0.456 530 V N -1.750 118.198 119.914 0.058 0.000 2.901 530 V HA -0.042 4.043 4.120 -0.059 0.000 0.307 530 V C 1.200 177.394 176.094 0.166 0.000 1.084 530 V CA -0.157 62.206 62.300 0.106 0.000 1.184 530 V CB 0.877 32.737 31.823 0.063 0.000 0.941 530 V HN 0.294 nan 8.190 nan 0.000 0.493 531 W N 5.380 126.691 121.300 0.020 0.000 2.735 531 W HA 0.298 4.923 4.660 -0.060 0.000 0.264 531 W C 0.671 177.194 176.519 0.007 0.000 1.233 531 W CA 0.522 57.874 57.345 0.012 0.000 1.408 531 W CB 0.429 29.903 29.460 0.024 0.000 1.038 531 W HN 0.835 nan 8.180 nan 0.000 0.603 532 R N 1.778 122.380 120.500 0.170 0.000 2.585 532 R HA 0.339 4.644 4.340 -0.059 0.000 0.288 532 R C -2.588 173.757 176.300 0.075 0.000 1.194 532 R CA -1.019 55.124 56.100 0.072 0.000 1.006 532 R CB 0.150 30.534 30.300 0.140 0.000 1.229 532 R HN -0.175 nan 8.270 nan 0.000 0.412 533 P HA 0.000 nan 4.420 nan 0.000 0.216 533 P CA 0.000 63.121 63.100 0.036 0.000 0.800 533 P CB 0.000 31.710 31.700 0.017 0.000 0.726