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 3k2l_1_A DATA FIRST_RESID 60 DATA SEQUENCE VDLGTENLYF XXXMGKVKAT PMTPEQAMKQ YMQKLTAFEH HEIFSYPEIY DATA SEQUENCE FLGLNAKKRQ GMTXGPNNGG YDDDQGSYVQ VPHDHVAYRY EVLKVIGKGX DATA SEQUENCE FGQVVKAYDH KVHQHVALKM VRNEKRFHRQ AAEEIRILEH LRKQDKDNTM DATA SEQUENCE NVIHMLENFT FRNHICMTFE LLSMNLYELI KKNKFQGFSL PLVRKFAHSI DATA SEQUENCE LQCLDALHKN RIIHCDLKPE NILLKQQGRS GIKVIDFGSS CYEHQRVYXX DATA SEQUENCE IQSRFYRAPE VILGARYGMP IDMWSLGCIL AELLTGYPLL PGEDEGDQLA DATA SEQUENCE CMIELLGMPX QKLLDASKRA KNFVSXKGYP RYCTVTTLSD GSVVLNGGRS DATA SEQUENCE RRGKLRGPPE SREWGNALKG CDDPLFLDFL KQCLEWDPAV RMTPGQALRH DATA SEQUENCE PWLRRRLPKP P 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 60 V HA 0.000 nan 4.120 nan 0.000 0.244 60 V C 0.000 176.180 176.094 0.144 0.000 1.182 60 V CA 0.000 62.364 62.300 0.106 0.000 1.235 60 V CB 0.000 31.880 31.823 0.095 0.000 1.184 61 D N 1.220 121.697 120.400 0.129 0.000 2.432 61 D HA 0.585 5.223 4.640 -0.003 0.000 0.265 61 D C 0.793 177.174 176.300 0.136 0.000 1.160 61 D CA -0.114 53.986 54.000 0.168 0.000 0.911 61 D CB 1.042 41.926 40.800 0.140 0.000 1.052 61 D HN 0.553 nan 8.370 nan 0.000 0.508 62 L N 1.521 122.822 121.223 0.130 0.000 2.376 62 L HA 0.140 4.478 4.340 -0.003 0.000 0.219 62 L C 2.120 179.000 176.870 0.015 0.000 1.133 62 L CA 0.698 55.569 54.840 0.051 0.000 0.816 62 L CB 0.161 42.218 42.059 -0.003 0.000 0.933 62 L HN 0.391 nan 8.230 nan 0.000 0.449 63 G N -0.632 108.243 108.800 0.126 0.000 3.026 63 G HA2 -0.059 3.900 3.960 -0.003 0.000 0.208 63 G HA3 -0.059 3.900 3.960 -0.003 0.000 0.208 63 G C 0.912 175.872 174.900 0.101 0.000 1.169 63 G CA 0.818 46.000 45.100 0.135 0.000 0.788 63 G HN 0.404 nan 8.290 nan 0.000 0.533 64 T N -3.180 111.418 114.554 0.073 0.000 3.633 64 T HA 0.319 4.667 4.350 -0.003 0.000 0.278 64 T C 0.698 175.414 174.700 0.027 0.000 0.991 64 T CA -0.273 61.858 62.100 0.051 0.000 1.036 64 T CB 0.979 69.887 68.868 0.066 0.000 1.148 64 T HN 0.061 nan 8.240 nan 0.000 0.501 65 E N 1.937 122.143 120.200 0.010 0.000 2.190 65 E HA 0.169 4.517 4.350 -0.003 0.000 0.191 65 E C 0.319 176.924 176.600 0.008 0.000 0.978 65 E CA 0.554 56.960 56.400 0.010 0.000 0.839 65 E CB 0.282 29.981 29.700 -0.001 0.000 0.787 65 E HN 0.501 nan 8.360 nan 0.000 0.473 66 N N 0.120 118.822 118.700 0.004 0.000 2.384 66 N HA 0.309 5.047 4.740 -0.003 0.000 0.301 66 N C -1.009 174.511 175.510 0.016 0.000 1.133 66 N CA -0.501 52.561 53.050 0.020 0.000 0.853 66 N CB 1.571 40.073 38.487 0.025 0.000 1.241 66 N HN 0.022 nan 8.380 nan 0.000 0.502 67 L N 2.080 123.314 121.223 0.019 0.000 2.265 67 L HA 0.323 4.661 4.340 -0.003 0.000 0.289 67 L C -0.847 175.984 176.870 -0.065 0.000 1.033 67 L CA -0.760 54.026 54.840 -0.089 0.000 0.814 67 L CB 0.444 42.428 42.059 -0.125 0.000 1.203 67 L HN 0.471 nan 8.230 nan 0.000 0.423 68 Y N 4.335 124.486 120.300 -0.249 0.000 2.331 68 Y HA 0.506 5.054 4.550 -0.003 0.000 0.338 68 Y C -0.675 175.058 175.900 -0.277 0.000 0.976 68 Y CA -0.748 57.276 58.100 -0.126 0.000 1.137 68 Y CB 0.783 39.209 38.460 -0.057 0.000 1.172 68 Y HN 0.294 nan 8.280 nan 0.000 0.478 74 G N 0.202 109.018 108.800 0.027 0.000 3.195 74 G HA2 0.740 4.698 3.960 -0.003 0.000 0.217 74 G HA3 0.740 4.698 3.960 -0.003 0.000 0.217 74 G C -0.605 174.309 174.900 0.022 0.000 1.166 74 G CA -0.569 44.548 45.100 0.028 0.000 0.812 74 G HN 0.726 nan 8.290 nan 0.000 0.617 75 K N 0.586 120.997 120.400 0.018 0.000 2.485 75 K HA 0.165 4.483 4.320 -0.003 0.000 0.277 75 K C 0.228 176.809 176.600 -0.030 0.000 0.990 75 K CA -0.037 56.251 56.287 0.002 0.000 0.994 75 K CB 1.421 33.925 32.500 0.007 0.000 0.906 75 K HN 0.160 nan 8.250 nan 0.000 0.488 76 V N 4.128 123.994 119.914 -0.081 0.000 2.599 76 V HA -0.026 4.093 4.120 -0.003 0.000 0.300 76 V C 0.876 176.889 176.094 -0.134 0.000 1.034 76 V CA 0.492 62.659 62.300 -0.222 0.000 1.115 76 V CB 0.093 31.725 31.823 -0.318 0.000 0.934 76 V HN 0.564 nan 8.190 nan 0.000 0.485 77 K N 2.611 122.947 120.400 -0.107 0.000 2.281 77 K HA 0.811 5.129 4.320 -0.003 0.000 0.242 77 K C -0.543 176.047 176.600 -0.018 0.000 0.971 77 K CA -0.752 55.535 56.287 -0.000 0.000 0.834 77 K CB 2.318 34.890 32.500 0.121 0.000 1.181 77 K HN 0.737 nan 8.250 nan 0.000 0.435 78 A N 1.393 124.212 122.820 -0.001 0.000 2.271 78 A HA 0.487 4.806 4.320 -0.003 0.000 0.317 78 A C -0.192 177.400 177.584 0.013 0.000 1.245 78 A CA -0.489 51.548 52.037 0.000 0.000 0.857 78 A CB 0.526 19.529 19.000 0.005 0.000 1.175 78 A HN 0.712 nan 8.150 nan 0.000 0.512 79 T N 0.377 114.934 114.554 0.004 0.000 2.940 79 T HA 0.824 5.172 4.350 -0.003 0.000 0.288 79 T C -3.084 171.584 174.700 -0.053 0.000 1.045 79 T CA -2.317 59.768 62.100 -0.026 0.000 1.018 79 T CB 1.593 70.430 68.868 -0.052 0.000 1.151 79 T HN 0.294 nan 8.240 nan 0.000 0.529 80 P HA 0.261 nan 4.420 nan 0.000 0.276 80 P C -0.013 177.177 177.300 -0.183 0.000 1.252 80 P CA -0.901 62.059 63.100 -0.232 0.000 0.802 80 P CB 0.345 31.705 31.700 -0.568 0.000 1.035 81 M N 1.418 120.911 119.600 -0.179 0.000 2.246 81 M HA 0.060 4.539 4.480 -0.003 0.000 0.327 81 M C 0.097 176.303 176.300 -0.156 0.000 1.090 81 M CA 0.802 56.025 55.300 -0.127 0.000 1.087 81 M CB 0.157 32.697 32.600 -0.100 0.000 1.587 81 M HN 0.451 nan 8.290 nan 0.000 0.444 82 T N 1.673 116.162 114.554 -0.108 0.000 2.934 82 T HA 0.482 4.830 4.350 -0.003 0.000 0.283 82 T C -2.254 172.354 174.700 -0.152 0.000 1.005 82 T CA -1.778 60.257 62.100 -0.108 0.000 1.041 82 T CB 1.152 69.992 68.868 -0.048 0.000 1.042 82 T HN 0.487 nan 8.240 nan 0.000 0.505 83 P HA -0.104 nan 4.420 nan 0.000 0.216 83 P C 1.269 178.385 177.300 -0.306 0.000 1.153 83 P CA 1.108 63.969 63.100 -0.398 0.000 0.858 83 P CB 0.065 31.459 31.700 -0.512 0.000 0.789 84 E N -0.404 119.775 120.200 -0.035 0.000 2.070 84 E HA -0.224 4.125 4.350 -0.003 0.000 0.197 84 E C 2.161 178.755 176.600 -0.010 0.000 1.004 84 E CA 1.463 57.914 56.400 0.084 0.000 0.805 84 E CB -0.863 28.900 29.700 0.105 0.000 0.744 84 E HN 0.406 nan 8.360 nan 0.000 0.451 85 Q N -0.376 119.402 119.800 -0.036 0.000 2.079 85 Q HA -0.014 4.325 4.340 -0.003 0.000 0.200 85 Q C 2.217 178.198 176.000 -0.032 0.000 0.974 85 Q CA 1.245 57.028 55.803 -0.033 0.000 0.840 85 Q CB -0.175 28.548 28.738 -0.026 0.000 0.898 85 Q HN 0.309 nan 8.270 nan 0.000 0.430 86 A N 0.644 123.435 122.820 -0.048 0.000 1.877 86 A HA -0.230 4.088 4.320 -0.003 0.000 0.216 86 A C 2.042 179.635 177.584 0.016 0.000 1.186 86 A CA 1.591 53.641 52.037 0.022 0.000 0.620 86 A CB -0.455 18.477 19.000 -0.114 0.000 0.822 86 A HN 0.309 nan 8.150 nan 0.000 0.443 87 M N 0.246 119.784 119.600 -0.102 0.000 2.086 87 M HA -0.067 4.411 4.480 -0.003 0.000 0.261 87 M C 2.370 178.628 176.300 -0.069 0.000 1.067 87 M CA 2.655 57.898 55.300 -0.096 0.000 1.116 87 M CB -0.684 31.848 32.600 -0.114 0.000 1.348 87 M HN 0.411 nan 8.290 nan 0.000 0.407 88 K N -0.451 119.913 120.400 -0.060 0.000 2.160 88 K HA -0.227 4.092 4.320 -0.003 0.000 0.206 88 K C 1.952 178.476 176.600 -0.128 0.000 1.047 88 K CA 2.301 58.544 56.287 -0.074 0.000 0.930 88 K CB -1.114 31.352 32.500 -0.058 0.000 0.720 88 K HN 0.758 nan 8.250 nan 0.000 0.450 89 Q N -2.902 116.789 119.800 -0.183 0.000 2.392 89 Q HA 0.162 4.501 4.340 -0.003 0.000 0.219 89 Q C 0.356 175.992 176.000 -0.607 0.000 0.895 89 Q CA 0.315 55.860 55.803 -0.430 0.000 0.929 89 Q CB 0.659 29.044 28.738 -0.588 0.000 1.077 89 Q HN 0.774 nan 8.270 nan 0.000 0.532 90 Y N -1.616 118.655 120.300 -0.047 0.000 2.672 90 Y HA 0.198 4.746 4.550 -0.003 0.000 0.252 90 Y C 1.321 177.223 175.900 0.004 0.000 1.132 90 Y CA -0.337 57.746 58.100 -0.028 0.000 1.228 90 Y CB 0.178 38.611 38.460 -0.046 0.000 1.310 90 Y HN 0.029 nan 8.280 nan 0.000 0.549 91 M N 0.945 120.593 119.600 0.080 0.000 2.147 91 M HA -0.453 4.025 4.480 -0.003 0.000 0.253 91 M C 2.385 178.799 176.300 0.191 0.000 1.075 91 M CA 2.927 58.250 55.300 0.039 0.000 1.085 91 M CB -0.186 32.327 32.600 -0.145 0.000 1.305 91 M HN 0.545 nan 8.290 nan 0.000 0.409 92 Q N -0.277 119.593 119.800 0.117 0.000 2.364 92 Q HA -0.116 4.223 4.340 -0.003 0.000 0.207 92 Q C 1.771 177.856 176.000 0.142 0.000 0.970 92 Q CA 2.090 57.967 55.803 0.124 0.000 0.888 92 Q CB -1.122 27.657 28.738 0.068 0.000 0.951 92 Q HN 0.801 nan 8.270 nan 0.000 0.469 93 K N -0.448 120.049 120.400 0.161 0.000 2.374 93 K HA 0.611 4.929 4.320 -0.003 0.000 0.202 93 K C 0.536 177.212 176.600 0.127 0.000 1.040 93 K CA 0.116 56.481 56.287 0.130 0.000 1.085 93 K CB 0.099 32.673 32.500 0.122 0.000 0.873 93 K HN 0.536 nan 8.250 nan 0.000 0.539 94 L N 1.956 123.292 121.223 0.189 0.000 2.334 94 L HA 0.405 4.743 4.340 -0.003 0.000 0.275 94 L C 1.116 178.000 176.870 0.023 0.000 1.036 94 L CA -1.073 53.863 54.840 0.160 0.000 0.807 94 L CB 2.007 44.215 42.059 0.249 0.000 1.231 94 L HN 0.379 nan 8.230 nan 0.000 0.438 95 T N -1.230 113.316 114.554 -0.013 0.000 2.726 95 T HA 0.259 4.607 4.350 -0.003 0.000 0.294 95 T C 1.140 175.618 174.700 -0.371 0.000 1.013 95 T CA -0.024 62.025 62.100 -0.085 0.000 0.996 95 T CB 1.111 70.029 68.868 0.082 0.000 1.016 95 T HN 0.651 nan 8.240 nan 0.000 0.529 96 A N 0.165 122.877 122.820 -0.180 0.000 1.929 96 A HA 0.101 4.419 4.320 -0.003 0.000 0.216 96 A C 1.945 179.622 177.584 0.154 0.000 1.176 96 A CA 1.046 53.016 52.037 -0.111 0.000 0.628 96 A CB -1.164 17.891 19.000 0.093 0.000 0.816 96 A HN 0.853 nan 8.150 nan 0.000 0.444 97 F N 1.059 121.080 119.950 0.118 0.000 2.134 97 F HA -0.142 4.383 4.527 -0.003 0.000 0.299 97 F C 2.174 178.147 175.800 0.288 0.000 1.097 97 F CA 2.144 60.292 58.000 0.247 0.000 1.264 97 F CB -0.241 38.931 39.000 0.285 0.000 1.001 97 F HN 0.350 nan 8.300 nan 0.000 0.479 98 E N -0.933 119.473 120.200 0.342 0.000 2.160 98 E HA -0.264 4.084 4.350 -0.003 0.000 0.195 98 E C 1.886 178.629 176.600 0.239 0.000 0.991 98 E CA 1.589 58.182 56.400 0.321 0.000 0.810 98 E CB -0.472 29.446 29.700 0.363 0.000 0.742 98 E HN 0.667 nan 8.360 nan 0.000 0.466 99 H N -1.349 117.800 119.070 0.132 0.000 2.489 99 H HA -0.092 4.462 4.556 -0.003 0.000 0.295 99 H C 1.439 176.775 175.328 0.012 0.000 1.082 99 H CA 0.835 56.899 56.048 0.027 0.000 1.295 99 H CB 0.111 29.864 29.762 -0.015 0.000 1.380 99 H HN 0.273 nan 8.280 nan 0.000 0.548 100 H N -0.994 118.210 119.070 0.223 0.000 2.557 100 H HA 0.018 4.572 4.556 -0.003 0.000 0.281 100 H C 2.155 177.566 175.328 0.138 0.000 0.990 100 H CA 0.495 56.653 56.048 0.182 0.000 1.278 100 H CB 0.591 30.366 29.762 0.021 0.000 1.451 100 H HN 0.300 nan 8.280 nan 0.000 0.516 101 E N 1.067 121.339 120.200 0.121 0.000 2.112 101 E HA -0.115 4.233 4.350 -0.003 0.000 0.190 101 E C 2.004 178.750 176.600 0.243 0.000 0.979 101 E CA 0.546 57.027 56.400 0.135 0.000 0.814 101 E CB 0.107 29.855 29.700 0.080 0.000 0.762 101 E HN 0.457 nan 8.360 nan 0.000 0.460 102 I N 0.255 120.837 120.570 0.020 0.000 2.361 102 I HA -0.247 3.922 4.170 -0.003 0.000 0.251 102 I C 1.231 177.149 176.117 -0.332 0.000 1.133 102 I CA 0.951 61.965 61.300 -0.477 0.000 1.413 102 I CB -0.042 37.531 38.000 -0.711 0.000 1.073 102 I HN 0.087 nan 8.210 nan 0.000 0.424 103 F N 0.639 120.571 119.950 -0.030 0.000 2.722 103 F HA -0.091 4.434 4.527 -0.003 0.000 0.298 103 F C 2.367 178.166 175.800 -0.002 0.000 1.175 103 F CA 0.943 58.928 58.000 -0.025 0.000 1.462 103 F CB -0.508 38.482 39.000 -0.017 0.000 1.111 103 F HN 0.220 nan 8.300 nan 0.000 0.592 104 S N -2.098 113.707 115.700 0.175 0.000 2.575 104 S HA 0.172 4.640 4.470 -0.003 0.000 0.237 104 S C -0.315 174.151 174.600 -0.223 0.000 0.975 104 S CA -0.340 57.874 58.200 0.024 0.000 0.960 104 S CB -0.763 62.461 63.200 0.039 0.000 0.822 104 S HN 0.249 nan 8.310 nan 0.000 0.472 105 Y N 2.418 122.686 120.300 -0.053 0.000 2.686 105 Y HA 0.416 4.964 4.550 -0.003 0.000 0.331 105 Y C -1.846 173.977 175.900 -0.128 0.000 0.996 105 Y CA -2.123 55.931 58.100 -0.078 0.000 1.293 105 Y CB 1.695 40.088 38.460 -0.112 0.000 1.092 105 Y HN 0.111 nan 8.280 nan 0.000 0.524 106 P HA -0.163 nan 4.420 nan 0.000 0.219 106 P C -0.550 176.699 177.300 -0.085 0.000 1.146 106 P CA 1.296 64.371 63.100 -0.043 0.000 0.808 106 P CB 0.629 32.305 31.700 -0.040 0.000 0.779 107 E N 0.226 120.373 120.200 -0.090 0.000 2.185 107 E HA 0.409 4.757 4.350 -0.003 0.000 0.261 107 E C -0.493 175.908 176.600 -0.331 0.000 0.879 107 E CA -0.743 55.511 56.400 -0.242 0.000 0.756 107 E CB 1.681 31.255 29.700 -0.210 0.000 1.152 107 E HN -0.022 nan 8.360 nan 0.000 0.416 108 I N 3.482 123.791 120.570 -0.434 0.000 2.339 108 I HA 0.169 4.337 4.170 -0.003 0.000 0.290 108 I C -0.227 175.637 176.117 -0.422 0.000 0.994 108 I CA -0.377 60.728 61.300 -0.325 0.000 1.191 108 I CB 0.385 38.227 38.000 -0.264 0.000 1.343 108 I HN 0.693 nan 8.210 nan 0.000 0.458 109 Y N 5.493 125.763 120.300 -0.049 0.000 2.467 109 Y HA 0.310 4.859 4.550 -0.003 0.000 0.259 109 Y C 0.248 176.147 175.900 -0.002 0.000 1.084 109 Y CA -0.230 57.850 58.100 -0.032 0.000 1.275 109 Y CB 0.857 39.272 38.460 -0.075 0.000 1.208 109 Y HN 0.445 nan 8.280 nan 0.000 0.511 110 F N -0.497 119.382 119.950 -0.119 0.000 2.672 110 F HA 0.415 4.940 4.527 -0.003 0.000 0.311 110 F C -1.044 174.601 175.800 -0.259 0.000 1.113 110 F CA -0.911 56.915 58.000 -0.289 0.000 0.996 110 F CB 1.163 39.905 39.000 -0.431 0.000 1.286 110 F HN -0.246 nan 8.300 nan 0.000 0.441 111 L N 4.379 124.987 121.223 -1.025 0.000 2.858 111 L HA 0.342 4.681 4.340 -0.003 0.000 0.251 111 L C 1.381 177.812 176.870 -0.732 0.000 1.149 111 L CA 0.477 54.849 54.840 -0.780 0.000 0.955 111 L CB 0.760 42.469 42.059 -0.584 0.000 1.289 111 L HN 1.061 nan 8.230 nan 0.000 0.542 112 G N 1.534 109.591 108.800 -1.238 0.000 2.258 112 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.274 112 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.274 112 G C 0.308 175.075 174.900 -0.222 0.000 1.021 112 G CA 0.070 44.879 45.100 -0.485 0.000 0.798 112 G HN 0.268 nan 8.290 nan 0.000 0.507 113 L N -0.466 120.561 121.223 -0.326 0.000 2.525 113 L HA 0.184 4.522 4.340 -0.003 0.000 0.278 113 L C 1.425 178.258 176.870 -0.062 0.000 1.218 113 L CA 0.854 55.598 54.840 -0.160 0.000 0.878 113 L CB 0.259 42.197 42.059 -0.201 0.000 1.127 113 L HN 0.739 nan 8.230 nan 0.000 0.492 114 N N 0.431 119.127 118.700 -0.007 0.000 2.878 114 N HA -0.196 4.542 4.740 -0.003 0.000 0.247 114 N C -0.340 175.200 175.510 0.051 0.000 1.021 114 N CA 1.094 54.155 53.050 0.019 0.000 0.873 114 N CB -1.553 36.938 38.487 0.007 0.000 1.128 114 N HN 0.792 nan 8.380 nan 0.000 0.571 115 A N -0.306 122.559 122.820 0.076 0.000 2.332 115 A HA 0.554 4.873 4.320 -0.003 0.000 0.258 115 A C 0.171 177.801 177.584 0.075 0.000 1.087 115 A CA -0.036 52.068 52.037 0.110 0.000 0.802 115 A CB 0.634 19.718 19.000 0.139 0.000 1.042 115 A HN 0.349 nan 8.150 nan 0.000 0.489 116 K N 1.274 121.716 120.400 0.070 0.000 2.231 116 K HA 0.485 4.803 4.320 -0.003 0.000 0.275 116 K C 0.400 177.029 176.600 0.049 0.000 1.105 116 K CA 0.228 56.545 56.287 0.049 0.000 0.931 116 K CB 0.184 32.705 32.500 0.036 0.000 1.296 116 K HN 0.970 nan 8.250 nan 0.000 0.446 117 K N 1.054 121.489 120.400 0.057 0.000 2.249 117 K HA 0.566 4.884 4.320 -0.003 0.000 0.280 117 K C 0.594 177.216 176.600 0.038 0.000 1.033 117 K CA -0.130 56.201 56.287 0.074 0.000 0.946 117 K CB 0.114 32.678 32.500 0.108 0.000 1.005 117 K HN 0.806 nan 8.250 nan 0.000 0.469 118 R N 2.155 122.669 120.500 0.022 0.000 2.421 118 R HA 0.241 4.579 4.340 -0.003 0.000 0.305 118 R C 0.337 176.577 176.300 -0.100 0.000 1.039 118 R CA -0.018 56.037 56.100 -0.075 0.000 1.003 118 R CB -0.403 29.800 30.300 -0.161 0.000 0.959 118 R HN 0.839 nan 8.270 nan 0.000 0.427 119 Q N 1.918 121.660 119.800 -0.097 0.000 2.381 119 Q HA 0.352 4.690 4.340 -0.003 0.000 0.243 119 Q C 0.511 176.402 176.000 -0.182 0.000 1.154 119 Q CA 0.930 56.688 55.803 -0.075 0.000 0.899 119 Q CB 0.626 29.344 28.738 -0.034 0.000 1.396 119 Q HN 0.897 nan 8.270 nan 0.000 0.485 120 G N 2.840 111.484 108.800 -0.260 0.000 2.491 120 G HA2 0.662 4.620 3.960 -0.003 0.000 0.327 120 G HA3 0.662 4.620 3.960 -0.003 0.000 0.327 120 G C -0.780 173.984 174.900 -0.226 0.000 1.189 120 G CA -0.519 44.238 45.100 -0.572 0.000 0.956 120 G HN 0.482 nan 8.290 nan 0.000 0.491 121 M N -0.592 118.846 119.600 -0.269 0.000 2.755 121 M HA 0.485 4.964 4.480 -0.003 0.000 0.298 121 M C 0.288 176.652 176.300 0.106 0.000 1.251 121 M CA -0.559 54.756 55.300 0.026 0.000 0.817 121 M CB 1.674 34.269 32.600 -0.007 0.000 1.760 121 M HN 0.481 nan 8.290 nan 0.000 0.473 125 P HA 0.368 nan 4.420 nan 0.000 0.275 125 P C 0.127 177.411 177.300 -0.027 0.000 1.228 125 P CA -0.391 62.700 63.100 -0.015 0.000 0.786 125 P CB 0.669 32.360 31.700 -0.015 0.000 0.927 126 N N 1.290 119.983 118.700 -0.012 0.000 2.738 126 N HA -0.226 4.512 4.740 -0.003 0.000 0.249 126 N C 0.106 175.617 175.510 0.001 0.000 1.047 126 N CA 1.146 54.192 53.050 -0.006 0.000 0.707 126 N CB -2.286 36.188 38.487 -0.022 0.000 0.937 126 N HN 0.651 nan 8.380 nan 0.000 0.545 127 N N -1.264 117.445 118.700 0.016 0.000 2.782 127 N HA -0.163 4.575 4.740 -0.003 0.000 0.251 127 N C 0.632 176.147 175.510 0.007 0.000 1.101 127 N CA 2.344 55.423 53.050 0.049 0.000 0.764 127 N CB -1.404 37.157 38.487 0.122 0.000 1.122 127 N HN 1.250 nan 8.380 nan 0.000 0.561 128 G N -1.056 107.709 108.800 -0.059 0.000 2.273 128 G HA2 0.119 4.077 3.960 -0.003 0.000 0.280 128 G HA3 0.119 4.077 3.960 -0.003 0.000 0.280 128 G C 1.348 176.036 174.900 -0.353 0.000 1.047 128 G CA 1.187 46.197 45.100 -0.150 0.000 0.869 128 G HN 1.735 nan 8.290 nan 0.000 0.502 129 G N -2.574 106.050 108.800 -0.293 0.000 2.159 129 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.227 129 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.227 129 G C 0.634 175.255 174.900 -0.465 0.000 0.986 129 G CA 0.826 45.697 45.100 -0.382 0.000 0.651 129 G HN 0.993 nan 8.290 nan 0.000 0.523 130 Y N 0.883 121.103 120.300 -0.133 0.000 2.481 130 Y HA 0.332 4.881 4.550 -0.003 0.000 0.258 130 Y C 1.142 177.006 175.900 -0.061 0.000 1.103 130 Y CA 0.093 58.120 58.100 -0.120 0.000 1.287 130 Y CB 0.531 38.973 38.460 -0.029 0.000 1.108 130 Y HN 0.177 nan 8.280 nan 0.000 0.529 131 D N -0.187 120.290 120.400 0.128 0.000 2.326 131 D HA 0.181 4.820 4.640 -0.003 0.000 0.248 131 D C -0.289 176.023 176.300 0.019 0.000 1.001 131 D CA -0.451 53.619 54.000 0.118 0.000 0.961 131 D CB 1.130 42.035 40.800 0.175 0.000 1.183 131 D HN 0.069 nan 8.370 nan 0.000 0.502 132 D N -1.397 119.012 120.400 0.014 0.000 2.403 132 D HA 0.057 4.695 4.640 -0.003 0.000 0.278 132 D C 0.608 176.915 176.300 0.013 0.000 1.230 132 D CA -0.213 53.784 54.000 -0.004 0.000 1.062 132 D CB 0.307 41.099 40.800 -0.013 0.000 1.119 132 D HN 0.242 nan 8.370 nan 0.000 0.557 133 D N -2.341 118.063 120.400 0.007 0.000 2.346 133 D HA -0.086 4.552 4.640 -0.003 0.000 0.206 133 D C 1.555 177.869 176.300 0.023 0.000 1.001 133 D CA 0.210 54.218 54.000 0.014 0.000 0.871 133 D CB -0.627 40.176 40.800 0.006 0.000 0.943 133 D HN 0.233 nan 8.370 nan 0.000 0.518 134 Q N -0.308 119.504 119.800 0.021 0.000 2.472 134 Q HA 0.295 4.633 4.340 -0.003 0.000 0.208 134 Q C 1.607 177.631 176.000 0.039 0.000 0.958 134 Q CA 0.630 56.449 55.803 0.026 0.000 0.932 134 Q CB -0.272 28.473 28.738 0.012 0.000 1.007 134 Q HN 0.757 nan 8.270 nan 0.000 0.508 135 G N -1.838 106.995 108.800 0.055 0.000 2.144 135 G HA2 -0.173 3.786 3.960 -0.003 0.000 0.218 135 G HA3 -0.173 3.786 3.960 -0.003 0.000 0.218 135 G C 0.266 175.257 174.900 0.151 0.000 0.988 135 G CA 0.197 45.353 45.100 0.094 0.000 0.659 135 G HN 0.900 nan 8.290 nan 0.000 0.522 136 S N -0.679 115.083 115.700 0.104 0.000 2.617 136 S HA 0.699 5.167 4.470 -0.003 0.000 0.283 136 S C -0.149 174.521 174.600 0.117 0.000 1.189 136 S CA -0.686 57.570 58.200 0.092 0.000 1.036 136 S CB 0.911 64.108 63.200 -0.006 0.000 1.014 136 S HN 1.229 nan 8.310 nan 0.000 0.522 137 Y N 2.808 122.991 120.300 -0.195 0.000 2.526 137 Y HA 0.297 4.846 4.550 -0.003 0.000 0.330 137 Y C 0.171 176.025 175.900 -0.076 0.000 1.156 137 Y CA -0.109 57.865 58.100 -0.211 0.000 1.419 137 Y CB 0.383 38.477 38.460 -0.611 0.000 1.250 137 Y HN 0.320 nan 8.280 nan 0.000 0.540 138 V N 7.061 126.665 119.914 -0.518 0.000 2.242 138 V HA 0.132 4.250 4.120 -0.003 0.000 0.242 138 V C 0.609 176.398 176.094 -0.508 0.000 1.240 138 V CA 0.412 62.479 62.300 -0.388 0.000 1.211 138 V CB -1.102 30.567 31.823 -0.258 0.000 1.338 138 V HN 0.863 nan 8.190 nan 0.000 0.499 139 Q N 3.640 123.282 119.800 -0.263 0.000 2.263 139 Q HA 0.363 4.702 4.340 -0.003 0.000 0.289 139 Q C -0.398 175.564 176.000 -0.064 0.000 1.061 139 Q CA 0.258 56.012 55.803 -0.081 0.000 0.927 139 Q CB 0.667 29.425 28.738 0.034 0.000 1.154 139 Q HN 0.599 nan 8.270 nan 0.000 0.378 140 V N 6.199 126.104 119.914 -0.014 0.000 2.334 140 V HA 0.373 4.492 4.120 -0.003 0.000 0.281 140 V C -2.293 173.843 176.094 0.070 0.000 1.016 140 V CA -1.758 60.554 62.300 0.021 0.000 0.832 140 V CB 1.728 33.569 31.823 0.031 0.000 0.999 140 V HN 0.875 nan 8.190 nan 0.000 0.439 141 P HA 0.178 nan 4.420 nan 0.000 0.268 141 P C 0.359 177.767 177.300 0.179 0.000 1.204 141 P CA 0.372 63.506 63.100 0.057 0.000 0.768 141 P CB 0.116 31.870 31.700 0.090 0.000 0.842 142 H N -2.087 117.072 119.070 0.148 0.000 3.415 142 H HA -0.188 4.366 4.556 -0.003 0.000 0.213 142 H C 0.335 175.840 175.328 0.296 0.000 1.091 142 H CA 0.981 57.161 56.048 0.219 0.000 1.182 142 H CB -1.398 28.471 29.762 0.180 0.000 1.160 142 H HN 0.494 nan 8.280 nan 0.000 0.319 143 D N 0.656 121.232 120.400 0.293 0.000 2.423 143 D HA 0.261 4.899 4.640 -0.003 0.000 0.255 143 D C 0.704 177.209 176.300 0.342 0.000 1.174 143 D CA -0.278 53.877 54.000 0.258 0.000 1.008 143 D CB 0.692 41.579 40.800 0.145 0.000 1.101 143 D HN 0.507 nan 8.370 nan 0.000 0.516 144 H N -1.822 117.356 119.070 0.181 0.000 2.482 144 H HA 0.636 5.190 4.556 -0.003 0.000 0.344 144 H C -0.886 174.403 175.328 -0.065 0.000 1.151 144 H CA -1.006 55.134 56.048 0.153 0.000 1.300 144 H CB 0.859 30.576 29.762 -0.075 0.000 1.494 144 H HN -0.013 nan 8.280 nan 0.000 0.542 145 V N 2.200 122.022 119.914 -0.154 0.000 2.409 145 V HA 0.484 4.603 4.120 -0.003 0.000 0.291 145 V C 0.335 176.018 176.094 -0.685 0.000 1.020 145 V CA -0.059 61.821 62.300 -0.701 0.000 0.848 145 V CB 0.548 32.207 31.823 -0.273 0.000 0.990 145 V HN 1.271 nan 8.190 nan 0.000 0.430 146 A N 4.908 126.844 122.820 -1.474 0.000 2.822 146 A HA -0.247 4.072 4.320 -0.003 0.000 0.287 146 A C 0.491 177.878 177.584 -0.328 0.000 1.479 146 A CA 1.225 52.792 52.037 -0.783 0.000 0.779 146 A CB -2.484 16.209 19.000 -0.512 0.000 1.022 146 A HN 1.792 nan 8.150 nan 0.000 0.532 147 Y N -3.157 117.013 120.300 -0.216 0.000 3.617 147 Y HA -0.325 4.224 4.550 -0.003 0.000 0.215 147 Y C 1.420 177.278 175.900 -0.070 0.000 1.178 147 Y CA 2.088 60.025 58.100 -0.272 0.000 1.517 147 Y CB -1.720 36.497 38.460 -0.405 0.000 1.457 147 Y HN 0.840 nan 8.280 nan 0.000 0.615 148 R N -2.041 118.462 120.500 0.005 0.000 3.062 148 R HA 0.222 4.560 4.340 -0.003 0.000 0.161 148 R C -0.593 175.521 176.300 -0.310 0.000 0.778 148 R CA 0.035 56.023 56.100 -0.186 0.000 1.168 148 R CB 0.537 30.496 30.300 -0.568 0.000 1.618 148 R HN 0.095 nan 8.270 nan 0.000 0.566 149 Y N 1.932 122.222 120.300 -0.017 0.000 2.320 149 Y HA 0.333 4.881 4.550 -0.003 0.000 0.334 149 Y C -0.363 175.533 175.900 -0.007 0.000 1.055 149 Y CA -0.599 57.472 58.100 -0.049 0.000 1.143 149 Y CB 1.440 39.860 38.460 -0.067 0.000 1.193 149 Y HN 0.045 nan 8.280 nan 0.000 0.477 150 E N 2.701 122.904 120.200 0.005 0.000 2.167 150 E HA 0.370 4.718 4.350 -0.003 0.000 0.284 150 E C -1.256 175.369 176.600 0.043 0.000 1.016 150 E CA -0.550 55.811 56.400 -0.065 0.000 0.817 150 E CB 0.867 30.339 29.700 -0.381 0.000 1.080 150 E HN 0.463 nan 8.360 nan 0.000 0.397 151 V N 6.939 126.896 119.914 0.072 0.000 2.488 151 V HA 0.042 4.160 4.120 -0.003 0.000 0.277 151 V C 0.967 177.003 176.094 -0.095 0.000 1.046 151 V CA 0.241 62.558 62.300 0.028 0.000 0.986 151 V CB 0.953 32.817 31.823 0.069 0.000 0.989 151 V HN 0.792 nan 8.190 nan 0.000 0.475 152 L N 4.116 125.285 121.223 -0.091 0.000 2.435 152 L HA 0.446 4.785 4.340 -0.003 0.000 0.195 152 L C 0.957 177.768 176.870 -0.099 0.000 1.072 152 L CA 0.626 55.350 54.840 -0.193 0.000 0.833 152 L CB -0.111 41.906 42.059 -0.069 0.000 1.081 152 L HN 0.606 nan 8.230 nan 0.000 0.485 153 K N 0.265 120.647 120.400 -0.030 0.000 2.565 153 K HA 0.589 4.907 4.320 -0.003 0.000 0.251 153 K C -1.028 175.571 176.600 -0.000 0.000 0.956 153 K CA -0.485 55.797 56.287 -0.009 0.000 0.809 153 K CB 0.981 33.480 32.500 -0.001 0.000 1.267 153 K HN -0.173 nan 8.250 nan 0.000 0.438 154 V N 3.770 123.684 119.914 0.001 0.000 2.599 154 V HA 0.180 4.299 4.120 -0.003 0.000 0.300 154 V C 1.482 177.574 176.094 -0.002 0.000 1.034 154 V CA 0.951 63.251 62.300 -0.001 0.000 1.115 154 V CB 0.584 32.405 31.823 -0.003 0.000 0.934 154 V HN 0.904 nan 8.190 nan 0.000 0.485 155 I N 1.769 122.336 120.570 -0.005 0.000 4.456 155 I HA 0.571 4.739 4.170 -0.003 0.000 0.329 155 I C 0.794 176.903 176.117 -0.015 0.000 1.313 155 I CA 0.252 61.547 61.300 -0.008 0.000 1.205 155 I CB 0.939 38.935 38.000 -0.007 0.000 1.179 155 I HN 0.612 nan 8.210 nan 0.000 0.419 156 G N 2.167 110.955 108.800 -0.021 0.000 2.744 156 G HA2 0.617 4.575 3.960 -0.003 0.000 0.286 156 G HA3 0.617 4.575 3.960 -0.003 0.000 0.286 156 G C -1.066 173.812 174.900 -0.036 0.000 1.497 156 G CA -0.126 44.955 45.100 -0.031 0.000 1.070 156 G HN 0.348 nan 8.290 nan 0.000 0.539 157 K N 0.341 120.720 120.400 -0.035 0.000 2.164 157 K HA 1.007 5.325 4.320 -0.003 0.000 0.258 157 K C 0.315 176.884 176.600 -0.052 0.000 0.951 157 K CA -0.219 56.043 56.287 -0.042 0.000 0.844 157 K CB 2.166 34.647 32.500 -0.031 0.000 1.099 157 K HN 1.903 nan 8.250 nan 0.000 0.435 161 G N -1.139 107.487 108.800 -0.290 0.000 2.419 161 G HA2 0.702 4.660 3.960 -0.003 0.000 0.061 161 G HA3 0.702 4.660 3.960 -0.003 0.000 0.061 161 G C -0.460 174.365 174.900 -0.125 0.000 0.907 161 G CA 1.664 46.639 45.100 -0.208 0.000 1.174 161 G HN 2.227 nan 8.290 nan 0.000 0.468 162 Q N -1.184 118.559 119.800 -0.095 0.000 2.377 162 Q HA 0.784 5.122 4.340 -0.003 0.000 0.279 162 Q C -1.426 174.545 176.000 -0.047 0.000 1.049 162 Q CA -0.330 55.437 55.803 -0.061 0.000 0.825 162 Q CB 2.285 30.998 28.738 -0.042 0.000 1.401 162 Q HN 1.690 nan 8.270 nan 0.000 0.404 163 V N 1.546 121.440 119.914 -0.033 0.000 2.540 163 V HA 0.860 4.979 4.120 -0.003 0.000 0.302 163 V C 0.138 176.227 176.094 -0.008 0.000 1.035 163 V CA -0.383 61.906 62.300 -0.017 0.000 0.873 163 V CB 1.287 33.096 31.823 -0.023 0.000 0.992 163 V HN 1.350 nan 8.190 nan 0.000 0.428 164 V N 1.478 121.393 119.914 0.001 0.000 2.914 164 V HA 0.652 4.771 4.120 -0.003 0.000 0.314 164 V C -0.305 175.802 176.094 0.022 0.000 1.084 164 V CA -1.206 61.100 62.300 0.010 0.000 0.963 164 V CB 1.816 33.648 31.823 0.016 0.000 1.025 164 V HN 0.825 nan 8.190 nan 0.000 0.432 165 K N 1.951 122.369 120.400 0.030 0.000 2.368 165 K HA 0.697 5.015 4.320 -0.003 0.000 0.282 165 K C -0.284 176.370 176.600 0.091 0.000 1.035 165 K CA 0.330 56.656 56.287 0.064 0.000 0.973 165 K CB 0.927 33.459 32.500 0.053 0.000 0.957 165 K HN 1.272 nan 8.250 nan 0.000 0.474 166 A N 4.056 126.952 122.820 0.128 0.000 2.515 166 A HA 0.315 4.634 4.320 -0.003 0.000 0.298 166 A C -2.092 175.555 177.584 0.106 0.000 1.059 166 A CA -0.713 51.393 52.037 0.114 0.000 0.698 166 A CB 0.859 19.902 19.000 0.071 0.000 1.289 166 A HN 0.752 nan 8.150 nan 0.000 0.404 167 Y N 1.645 121.855 120.300 -0.149 0.000 2.341 167 Y HA 0.406 4.955 4.550 -0.003 0.000 0.340 167 Y C -0.080 175.612 175.900 -0.346 0.000 0.997 167 Y CA -0.289 57.550 58.100 -0.435 0.000 1.149 167 Y CB 1.002 39.075 38.460 -0.646 0.000 1.171 167 Y HN 0.678 nan 8.280 nan 0.000 0.494 168 D N 4.978 124.912 120.400 -0.778 0.000 2.374 168 D HA 0.025 4.663 4.640 -0.003 0.000 0.240 168 D C 0.649 176.360 176.300 -0.982 0.000 1.229 168 D CA 0.344 53.935 54.000 -0.682 0.000 0.895 168 D CB 0.219 40.765 40.800 -0.424 0.000 1.046 168 D HN 0.759 nan 8.370 nan 0.000 0.498 169 H N 2.668 121.309 119.070 -0.715 0.000 2.563 169 H HA -0.044 4.510 4.556 -0.003 0.000 0.272 169 H C 1.553 176.385 175.328 -0.827 0.000 1.005 169 H CA 0.497 56.177 56.048 -0.615 0.000 1.171 169 H CB 0.779 30.419 29.762 -0.204 0.000 1.351 169 H HN 0.449 nan 8.280 nan 0.000 0.602 170 K N 0.636 120.504 120.400 -0.886 0.000 2.029 170 K HA -0.024 4.294 4.320 -0.003 0.000 0.205 170 K C 1.706 177.964 176.600 -0.571 0.000 1.042 170 K CA 0.701 56.427 56.287 -0.934 0.000 0.949 170 K CB 0.303 32.089 32.500 -1.190 0.000 0.740 170 K HN -0.050 nan 8.250 nan 0.000 0.442 171 V N 1.167 120.765 119.914 -0.526 0.000 3.541 171 V HA -0.026 4.092 4.120 -0.003 0.000 0.267 171 V C -0.093 175.869 176.094 -0.221 0.000 1.213 171 V CA 0.404 62.532 62.300 -0.287 0.000 1.149 171 V CB -0.758 30.920 31.823 -0.242 0.000 0.822 171 V HN 0.506 nan 8.190 nan 0.000 0.462 172 H N 1.091 119.928 119.070 -0.388 0.000 2.741 172 H HA -0.188 4.366 4.556 -0.003 0.000 0.305 172 H C 0.593 175.636 175.328 -0.475 0.000 1.169 172 H CA 1.094 56.879 56.048 -0.438 0.000 1.144 172 H CB -1.229 28.491 29.762 -0.071 0.000 1.397 172 H HN 0.829 nan 8.280 nan 0.000 0.409 173 Q N -1.119 118.336 119.800 -0.575 0.000 2.458 173 Q HA 0.656 4.995 4.340 -0.003 0.000 0.282 173 Q C -0.709 174.996 176.000 -0.492 0.000 1.106 173 Q CA -1.093 54.503 55.803 -0.345 0.000 0.814 173 Q CB 1.660 30.327 28.738 -0.118 0.000 1.425 173 Q HN 0.288 nan 8.270 nan 0.000 0.437 174 H N -0.721 118.272 119.070 -0.129 0.000 2.551 174 H HA 0.555 5.109 4.556 -0.003 0.000 0.358 174 H C -0.134 175.170 175.328 -0.041 0.000 1.151 174 H CA 0.173 56.192 56.048 -0.049 0.000 1.374 174 H CB 1.541 31.331 29.762 0.047 0.000 1.473 174 H HN 0.585 nan 8.280 nan 0.000 0.574 175 V N -0.977 119.000 119.914 0.106 0.000 3.167 175 V HA 0.870 4.988 4.120 -0.003 0.000 0.310 175 V C -0.567 175.574 176.094 0.079 0.000 1.207 175 V CA -1.269 61.074 62.300 0.072 0.000 1.059 175 V CB 1.721 33.559 31.823 0.024 0.000 1.079 175 V HN 0.893 nan 8.190 nan 0.000 0.446 176 A N 2.022 124.899 122.820 0.094 0.000 2.289 176 A HA 0.788 5.107 4.320 -0.003 0.000 0.298 176 A C -0.785 176.854 177.584 0.092 0.000 1.208 176 A CA -0.395 51.706 52.037 0.105 0.000 0.845 176 A CB 0.673 19.761 19.000 0.146 0.000 1.125 176 A HN 1.440 nan 8.150 nan 0.000 0.517 177 L N 2.620 123.854 121.223 0.018 0.000 2.298 177 L HA 0.539 4.878 4.340 -0.003 0.000 0.284 177 L C -0.146 176.713 176.870 -0.017 0.000 1.013 177 L CA -0.285 54.512 54.840 -0.071 0.000 0.824 177 L CB 1.180 43.149 42.059 -0.150 0.000 1.221 177 L HN 0.683 nan 8.230 nan 0.000 0.418 178 K N 5.824 126.228 120.400 0.007 0.000 2.206 178 K HA 0.637 4.956 4.320 -0.003 0.000 0.264 178 K C -1.322 175.228 176.600 -0.083 0.000 0.967 178 K CA -0.502 55.800 56.287 0.026 0.000 0.844 178 K CB 1.039 33.660 32.500 0.203 0.000 1.099 178 K HN 0.759 nan 8.250 nan 0.000 0.441 179 M N 4.678 124.221 119.600 -0.095 0.000 2.053 179 M HA 0.223 4.702 4.480 -0.003 0.000 0.297 179 M C -1.084 175.145 176.300 -0.117 0.000 0.921 179 M CA -0.956 54.255 55.300 -0.149 0.000 0.918 179 M CB 1.929 34.406 32.600 -0.206 0.000 1.499 179 M HN 0.217 nan 8.290 nan 0.000 0.422 180 V N 2.466 122.344 119.914 -0.061 0.000 2.546 180 V HA 0.501 4.620 4.120 -0.003 0.000 0.284 180 V C 0.937 177.096 176.094 0.109 0.000 1.050 180 V CA -0.515 61.765 62.300 -0.034 0.000 0.981 180 V CB 1.006 32.810 31.823 -0.033 0.000 0.990 180 V HN 0.939 nan 8.190 nan 0.000 0.474 181 R N 1.946 122.442 120.500 -0.006 0.000 2.640 181 R HA 0.369 4.707 4.340 -0.003 0.000 0.270 181 R C 0.649 177.085 176.300 0.227 0.000 1.024 181 R CA 0.380 56.553 56.100 0.122 0.000 1.085 181 R CB -1.145 29.083 30.300 -0.121 0.000 0.963 181 R HN 1.170 nan 8.270 nan 0.000 0.426 182 N N 0.976 119.791 118.700 0.192 0.000 3.245 182 N HA 0.462 5.200 4.740 -0.003 0.000 0.296 182 N C 0.343 175.952 175.510 0.165 0.000 1.254 182 N CA 0.401 53.555 53.050 0.174 0.000 1.190 182 N CB -0.109 38.340 38.487 -0.064 0.000 1.460 182 N HN 1.234 nan 8.380 nan 0.000 0.538 183 E N -0.778 119.589 120.200 0.278 0.000 2.518 183 E HA 0.749 5.097 4.350 -0.003 0.000 0.248 183 E C 1.379 178.096 176.600 0.195 0.000 1.028 183 E CA 0.180 56.725 56.400 0.243 0.000 0.922 183 E CB -0.187 29.745 29.700 0.388 0.000 1.299 183 E HN 0.745 nan 8.360 nan 0.000 0.457 184 K N -1.000 119.470 120.400 0.118 0.000 2.166 184 K HA 0.208 4.527 4.320 -0.003 0.000 0.201 184 K C 2.498 179.139 176.600 0.067 0.000 1.052 184 K CA 1.804 58.126 56.287 0.058 0.000 0.969 184 K CB -0.933 31.581 32.500 0.023 0.000 0.761 184 K HN 0.761 nan 8.250 nan 0.000 0.459 185 R N -0.071 120.429 120.500 0.000 0.000 2.148 185 R HA 0.187 4.525 4.340 -0.003 0.000 0.223 185 R C 2.173 178.376 176.300 -0.161 0.000 1.088 185 R CA 1.600 57.619 56.100 -0.135 0.000 0.985 185 R CB -1.059 29.022 30.300 -0.364 0.000 0.880 185 R HN 0.550 nan 8.270 nan 0.000 0.451 186 F N -0.672 119.351 119.950 0.120 0.000 2.387 186 F HA 0.155 4.680 4.527 -0.003 0.000 0.294 186 F C 2.236 178.103 175.800 0.112 0.000 1.093 186 F CA 0.665 58.725 58.000 0.100 0.000 1.420 186 F CB -0.303 38.749 39.000 0.085 0.000 1.086 186 F HN 0.227 nan 8.300 nan 0.000 0.531 187 H N 0.021 119.211 119.070 0.201 0.000 2.319 187 H HA -0.175 4.380 4.556 -0.003 0.000 0.297 187 H C 2.536 177.922 175.328 0.097 0.000 1.097 187 H CA 2.627 58.749 56.048 0.122 0.000 1.285 187 H CB -0.405 29.408 29.762 0.085 0.000 1.368 187 H HN 0.117 nan 8.280 nan 0.000 0.495 188 R N 0.187 120.806 120.500 0.199 0.000 2.094 188 R HA -0.195 4.144 4.340 -0.003 0.000 0.239 188 R C 2.331 178.700 176.300 0.115 0.000 1.137 188 R CA 2.091 58.268 56.100 0.128 0.000 0.943 188 R CB -1.437 28.924 30.300 0.100 0.000 0.850 188 R HN 0.397 nan 8.270 nan 0.000 0.433 189 Q N -1.071 118.801 119.800 0.121 0.000 2.187 189 Q HA 0.229 4.567 4.340 -0.003 0.000 0.199 189 Q C 2.793 178.859 176.000 0.110 0.000 0.957 189 Q CA 1.024 56.897 55.803 0.116 0.000 0.857 189 Q CB -0.255 28.547 28.738 0.106 0.000 0.929 189 Q HN 0.898 nan 8.270 nan 0.000 0.453 190 A N 0.975 123.860 122.820 0.109 0.000 1.883 190 A HA -0.108 4.210 4.320 -0.003 0.000 0.217 190 A C 2.416 180.032 177.584 0.053 0.000 1.186 190 A CA 2.061 54.141 52.037 0.070 0.000 0.624 190 A CB -1.165 17.843 19.000 0.014 0.000 0.822 190 A HN 0.595 nan 8.150 nan 0.000 0.444 191 A N -0.413 122.437 122.820 0.050 0.000 1.917 191 A HA -0.227 4.092 4.320 -0.003 0.000 0.219 191 A C 1.949 179.575 177.584 0.070 0.000 1.182 191 A CA 1.873 53.941 52.037 0.053 0.000 0.633 191 A CB -0.509 18.530 19.000 0.066 0.000 0.819 191 A HN 0.552 nan 8.150 nan 0.000 0.448 192 E N -0.665 119.587 120.200 0.086 0.000 2.106 192 E HA -0.200 4.148 4.350 -0.003 0.000 0.192 192 E C 1.982 178.641 176.600 0.098 0.000 0.984 192 E CA 1.254 57.715 56.400 0.101 0.000 0.806 192 E CB -0.300 29.462 29.700 0.104 0.000 0.750 192 E HN 0.890 nan 8.360 nan 0.000 0.458 193 E N 0.830 121.091 120.200 0.100 0.000 2.077 193 E HA -0.165 4.183 4.350 -0.003 0.000 0.193 193 E C 2.173 178.829 176.600 0.094 0.000 0.989 193 E CA 0.761 57.234 56.400 0.122 0.000 0.800 193 E CB -0.065 29.727 29.700 0.152 0.000 0.746 193 E HN 0.170 nan 8.360 nan 0.000 0.452 194 I N 0.448 121.060 120.570 0.069 0.000 2.163 194 I HA -0.288 3.880 4.170 -0.003 0.000 0.240 194 I C 3.091 179.237 176.117 0.048 0.000 1.081 194 I CA 1.681 63.003 61.300 0.036 0.000 1.353 194 I CB -0.454 37.553 38.000 0.012 0.000 1.054 194 I HN 0.165 nan 8.210 nan 0.000 0.407 195 R N 0.906 121.450 120.500 0.073 0.000 2.091 195 R HA -0.145 4.193 4.340 -0.003 0.000 0.238 195 R C 1.945 178.327 176.300 0.137 0.000 1.136 195 R CA 2.042 58.204 56.100 0.102 0.000 0.959 195 R CB -1.830 28.547 30.300 0.128 0.000 0.856 195 R HN 0.414 nan 8.270 nan 0.000 0.437 196 I N 0.358 120.995 120.570 0.112 0.000 2.252 196 I HA -0.180 3.989 4.170 -0.003 0.000 0.245 196 I C 2.494 178.615 176.117 0.006 0.000 1.102 196 I CA 1.178 62.525 61.300 0.078 0.000 1.385 196 I CB -0.175 37.819 38.000 -0.011 0.000 1.064 196 I HN 0.209 nan 8.210 nan 0.000 0.414 197 L N 0.694 121.886 121.223 -0.052 0.000 2.056 197 L HA -0.198 4.141 4.340 -0.003 0.000 0.207 197 L C 3.175 180.017 176.870 -0.046 0.000 1.078 197 L CA 1.695 56.464 54.840 -0.119 0.000 0.749 197 L CB -1.189 40.818 42.059 -0.087 0.000 0.901 197 L HN 0.330 nan 8.230 nan 0.000 0.433 198 E N 0.029 120.234 120.200 0.008 0.000 2.065 198 E HA -0.386 3.963 4.350 -0.003 0.000 0.201 198 E C 1.959 178.604 176.600 0.075 0.000 1.016 198 E CA 2.187 58.603 56.400 0.028 0.000 0.818 198 E CB -1.276 28.455 29.700 0.052 0.000 0.749 198 E HN 0.682 nan 8.360 nan 0.000 0.453 199 H N 0.191 119.270 119.070 0.014 0.000 2.353 199 H HA 0.111 4.665 4.556 -0.003 0.000 0.300 199 H C 2.177 177.517 175.328 0.019 0.000 1.090 199 H CA 1.692 57.766 56.048 0.044 0.000 1.327 199 H CB -0.365 29.472 29.762 0.125 0.000 1.383 199 H HN 0.335 nan 8.280 nan 0.000 0.508 200 L N -0.311 120.843 121.223 -0.114 0.000 2.083 200 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 200 L C 2.802 179.594 176.870 -0.129 0.000 1.083 200 L CA 1.551 56.281 54.840 -0.184 0.000 0.752 200 L CB -0.313 41.647 42.059 -0.165 0.000 0.899 200 L HN 0.245 nan 8.230 nan 0.000 0.433 201 R N 0.607 121.043 120.500 -0.106 0.000 2.090 201 R HA -0.134 4.204 4.340 -0.003 0.000 0.228 201 R C 2.198 178.438 176.300 -0.100 0.000 1.110 201 R CA 1.047 57.071 56.100 -0.126 0.000 0.973 201 R CB 0.030 30.213 30.300 -0.195 0.000 0.869 201 R HN 0.191 nan 8.270 nan 0.000 0.440 202 K N 0.157 120.516 120.400 -0.068 0.000 2.293 202 K HA -0.213 4.105 4.320 -0.003 0.000 0.204 202 K C 1.305 177.881 176.600 -0.041 0.000 1.045 202 K CA 1.624 57.887 56.287 -0.039 0.000 0.933 202 K CB -0.023 32.478 32.500 0.002 0.000 0.736 202 K HN 0.455 nan 8.250 nan 0.000 0.463 203 Q N 0.107 119.868 119.800 -0.065 0.000 2.220 203 Q HA 0.029 4.368 4.340 -0.003 0.000 0.205 203 Q C -0.372 175.615 176.000 -0.022 0.000 0.865 203 Q CA 0.067 55.841 55.803 -0.049 0.000 0.960 203 Q CB 0.614 29.302 28.738 -0.083 0.000 1.097 203 Q HN 0.088 nan 8.270 nan 0.000 0.493 204 D N -0.159 120.231 120.400 -0.017 0.000 2.945 204 D HA 0.167 4.805 4.640 -0.003 0.000 0.369 204 D C 1.046 177.367 176.300 0.035 0.000 1.294 204 D CA 0.102 54.120 54.000 0.030 0.000 0.778 204 D CB 0.252 41.099 40.800 0.077 0.000 1.188 204 D HN 0.063 nan 8.370 nan 0.000 0.479 205 K N 0.372 120.781 120.400 0.016 0.000 2.097 205 K HA -0.101 4.217 4.320 -0.003 0.000 0.205 205 K C 1.278 177.904 176.600 0.044 0.000 1.050 205 K CA 1.719 58.015 56.287 0.015 0.000 0.938 205 K CB -0.621 31.883 32.500 0.006 0.000 0.718 205 K HN 0.410 nan 8.250 nan 0.000 0.442 206 D N -1.200 119.229 120.400 0.047 0.000 2.325 206 D HA -0.002 4.636 4.640 -0.003 0.000 0.225 206 D C 0.364 176.703 176.300 0.064 0.000 1.096 206 D CA 0.096 54.126 54.000 0.049 0.000 0.844 206 D CB -0.473 40.347 40.800 0.034 0.000 0.925 206 D HN 0.357 nan 8.370 nan 0.000 0.513 207 N N -0.188 118.574 118.700 0.104 0.000 2.721 207 N HA -0.223 4.516 4.740 -0.003 0.000 0.249 207 N C 0.316 175.852 175.510 0.044 0.000 1.072 207 N CA 1.428 54.540 53.050 0.103 0.000 0.710 207 N CB -1.662 36.868 38.487 0.072 0.000 0.993 207 N HN 0.456 nan 8.380 nan 0.000 0.547 208 T N -4.162 110.423 114.554 0.051 0.000 3.054 208 T HA 0.172 4.521 4.350 -0.003 0.000 0.255 208 T C 1.555 176.281 174.700 0.043 0.000 1.035 208 T CA 0.300 62.424 62.100 0.040 0.000 0.941 208 T CB -0.038 68.854 68.868 0.039 0.000 1.026 208 T HN 0.324 nan 8.240 nan 0.000 0.533 209 M N 1.353 120.984 119.600 0.052 0.000 2.419 209 M HA 0.093 4.572 4.480 -0.003 0.000 0.264 209 M C -0.218 176.116 176.300 0.056 0.000 1.082 209 M CA 0.818 56.150 55.300 0.054 0.000 1.119 209 M CB -0.262 32.375 32.600 0.062 0.000 1.398 209 M HN 0.173 nan 8.290 nan 0.000 0.453 210 N N 0.583 119.308 118.700 0.041 0.000 2.783 210 N HA -0.118 4.620 4.740 -0.003 0.000 0.247 210 N C -1.584 173.964 175.510 0.064 0.000 1.089 210 N CA 0.394 53.465 53.050 0.035 0.000 0.690 210 N CB -1.730 36.786 38.487 0.048 0.000 0.991 210 N HN 0.220 nan 8.380 nan 0.000 0.552 211 V N 1.035 120.985 119.914 0.059 0.000 2.540 211 V HA 0.433 4.552 4.120 -0.003 0.000 0.302 211 V C 0.887 177.023 176.094 0.070 0.000 1.035 211 V CA -1.052 61.312 62.300 0.106 0.000 0.873 211 V CB 2.083 33.941 31.823 0.058 0.000 0.992 211 V HN 0.275 nan 8.190 nan 0.000 0.428 212 I N 4.293 124.930 120.570 0.112 0.000 2.880 212 I HA -0.012 4.157 4.170 -0.003 0.000 0.296 212 I C 0.399 176.670 176.117 0.257 0.000 1.220 212 I CA 0.945 62.314 61.300 0.115 0.000 1.435 212 I CB 0.059 38.128 38.000 0.115 0.000 1.339 212 I HN 0.626 nan 8.210 nan 0.000 0.583 213 H N 7.583 126.730 119.070 0.129 0.000 2.594 213 H HA 0.298 4.852 4.556 -0.003 0.000 0.304 213 H C -0.074 175.339 175.328 0.142 0.000 1.068 213 H CA -0.950 55.155 56.048 0.094 0.000 1.308 213 H CB 1.057 30.849 29.762 0.050 0.000 1.409 213 H HN 0.611 nan 8.280 nan 0.000 0.460 214 M N 4.534 124.225 119.600 0.152 0.000 2.228 214 M HA 0.046 4.525 4.480 -0.003 0.000 0.351 214 M C -0.201 176.027 176.300 -0.120 0.000 1.233 214 M CA 0.092 55.306 55.300 -0.144 0.000 1.129 214 M CB 0.515 32.985 32.600 -0.218 0.000 1.604 214 M HN 0.659 nan 8.290 nan 0.000 0.457 215 L N 1.915 123.033 121.223 -0.175 0.000 2.347 215 L HA 0.296 4.635 4.340 -0.003 0.000 0.196 215 L C 0.564 177.389 176.870 -0.074 0.000 1.072 215 L CA 0.311 55.102 54.840 -0.081 0.000 0.817 215 L CB 0.007 42.040 42.059 -0.044 0.000 1.029 215 L HN 0.619 nan 8.230 nan 0.000 0.478 216 E N 0.381 120.523 120.200 -0.096 0.000 2.416 216 E HA 0.376 4.725 4.350 -0.003 0.000 0.273 216 E C -1.497 175.070 176.600 -0.056 0.000 0.935 216 E CA -0.513 55.888 56.400 0.001 0.000 0.784 216 E CB 2.326 32.120 29.700 0.156 0.000 1.301 216 E HN 0.200 nan 8.360 nan 0.000 0.454 217 N N -0.318 118.403 118.700 0.034 0.000 2.329 217 N HA 0.759 5.498 4.740 -0.003 0.000 0.282 217 N C -0.971 174.633 175.510 0.157 0.000 1.198 217 N CA -0.666 52.349 53.050 -0.058 0.000 0.790 217 N CB 1.705 40.106 38.487 -0.144 0.000 1.579 217 N HN 0.389 nan 8.380 nan 0.000 0.475 218 F N -2.983 116.964 119.950 -0.006 0.000 2.978 218 F HA 0.692 5.218 4.527 -0.003 0.000 0.324 218 F C -1.263 174.581 175.800 0.073 0.000 1.157 218 F CA -1.001 57.030 58.000 0.051 0.000 0.879 218 F CB 0.839 39.900 39.000 0.100 0.000 1.364 218 F HN 0.623 nan 8.300 nan 0.000 0.465 219 T N -0.769 113.994 114.554 0.349 0.000 2.912 219 T HA 0.781 5.129 4.350 -0.003 0.000 0.288 219 T C -1.532 173.521 174.700 0.589 0.000 1.030 219 T CA -0.604 61.663 62.100 0.278 0.000 1.020 219 T CB 1.986 70.966 68.868 0.188 0.000 1.056 219 T HN 1.139 nan 8.240 nan 0.000 0.480 220 F N 2.161 122.267 119.950 0.260 0.000 2.630 220 F HA 0.511 5.036 4.527 -0.003 0.000 0.325 220 F C 0.150 176.014 175.800 0.107 0.000 1.184 220 F CA -0.950 57.212 58.000 0.269 0.000 1.011 220 F CB 1.316 40.483 39.000 0.278 0.000 1.268 220 F HN 0.882 nan 8.300 nan 0.000 0.480 221 R N 4.138 124.453 120.500 -0.310 0.000 3.188 221 R HA -0.276 4.062 4.340 -0.003 0.000 0.247 221 R C 0.570 176.802 176.300 -0.114 0.000 0.918 221 R CA 1.008 56.906 56.100 -0.338 0.000 0.629 221 R CB -2.245 27.536 30.300 -0.864 0.000 1.087 221 R HN 1.313 nan 8.270 nan 0.000 0.462 222 N N -0.189 118.504 118.700 -0.011 0.000 2.710 222 N HA -0.244 4.494 4.740 -0.003 0.000 0.249 222 N C -0.455 174.947 175.510 -0.180 0.000 1.059 222 N CA 1.904 54.941 53.050 -0.021 0.000 0.720 222 N CB -1.376 37.091 38.487 -0.034 0.000 0.983 222 N HN 0.593 nan 8.380 nan 0.000 0.544 223 H N -1.228 117.859 119.070 0.029 0.000 2.538 223 H HA 0.477 5.031 4.556 -0.003 0.000 0.353 223 H C 0.355 175.622 175.328 -0.101 0.000 1.109 223 H CA -0.664 55.366 56.048 -0.031 0.000 1.192 223 H CB 1.302 31.000 29.762 -0.107 0.000 1.555 223 H HN 0.429 nan 8.280 nan 0.000 0.518 224 I N 2.364 122.869 120.570 -0.109 0.000 2.634 224 I HA 0.017 4.186 4.170 -0.003 0.000 0.284 224 I C 0.160 176.130 176.117 -0.245 0.000 1.124 224 I CA 0.200 61.378 61.300 -0.203 0.000 1.417 224 I CB 0.483 38.323 38.000 -0.266 0.000 1.396 224 I HN 0.341 nan 8.210 nan 0.000 0.571 225 C N 6.959 125.975 119.300 -0.472 0.000 2.482 225 C HA 0.632 5.091 4.460 -0.003 0.000 0.317 225 C C -0.142 174.433 174.990 -0.692 0.000 1.197 225 C CA -0.777 57.841 59.018 -0.666 0.000 1.432 225 C CB 1.182 28.218 27.740 -1.174 0.000 2.062 225 C HN 0.674 nan 8.230 nan 0.000 0.471 226 M N 2.678 122.006 119.600 -0.453 0.000 2.395 226 M HA 0.520 4.999 4.480 -0.003 0.000 0.307 226 M C -0.076 175.907 176.300 -0.529 0.000 1.091 226 M CA -0.147 54.851 55.300 -0.503 0.000 0.919 226 M CB 2.172 34.492 32.600 -0.466 0.000 1.662 226 M HN 0.753 nan 8.290 nan 0.000 0.440 227 T N -0.387 113.830 114.554 -0.562 0.000 2.867 227 T HA 0.820 5.168 4.350 -0.003 0.000 0.282 227 T C -0.773 173.592 174.700 -0.559 0.000 1.000 227 T CA -0.491 61.359 62.100 -0.416 0.000 1.042 227 T CB 0.888 69.585 68.868 -0.285 0.000 0.973 227 T HN 0.407 nan 8.240 nan 0.000 0.465 228 F N 0.221 120.145 119.950 -0.043 0.000 2.603 228 F HA 0.414 4.940 4.527 -0.002 0.000 0.317 228 F C 0.544 176.347 175.800 0.006 0.000 1.066 228 F CA -1.323 56.676 58.000 -0.002 0.000 0.941 228 F CB 1.656 40.658 39.000 0.003 0.000 1.291 228 F HN 0.803 nan 8.300 nan 0.000 0.472 229 E N 1.378 121.707 120.200 0.214 0.000 2.481 229 E HA 0.122 4.471 4.350 -0.003 0.000 0.263 229 E C -1.109 175.559 176.600 0.113 0.000 0.992 229 E CA -0.448 56.029 56.400 0.128 0.000 0.938 229 E CB 0.905 30.663 29.700 0.096 0.000 0.933 229 E HN 0.462 nan 8.360 nan 0.000 0.453 230 L N 4.529 125.798 121.223 0.076 0.000 2.265 230 L HA 0.311 4.650 4.340 -0.003 0.000 0.288 230 L C -0.779 176.106 176.870 0.025 0.000 1.058 230 L CA -0.119 54.752 54.840 0.053 0.000 0.809 230 L CB 0.534 42.627 42.059 0.057 0.000 1.179 230 L HN 0.665 nan 8.230 nan 0.000 0.429 231 L N 2.400 123.629 121.223 0.009 0.000 2.693 231 L HA 0.611 4.949 4.340 -0.003 0.000 0.253 231 L C 0.552 177.413 176.870 -0.015 0.000 1.155 231 L CA -0.671 54.165 54.840 -0.006 0.000 1.026 231 L CB 1.327 43.377 42.059 -0.014 0.000 1.817 231 L HN 0.638 nan 8.230 nan 0.000 0.556 232 S N -0.625 115.063 115.700 -0.020 0.000 2.589 232 S HA 0.511 4.979 4.470 -0.003 0.000 0.272 232 S C -0.256 174.327 174.600 -0.028 0.000 1.096 232 S CA -0.771 57.414 58.200 -0.025 0.000 0.985 232 S CB 0.804 63.989 63.200 -0.024 0.000 1.278 232 S HN 0.460 nan 8.310 nan 0.000 0.528 233 M N 2.297 121.879 119.600 -0.030 0.000 2.245 233 M HA 0.362 4.840 4.480 -0.003 0.000 0.330 233 M C -0.016 176.262 176.300 -0.036 0.000 1.098 233 M CA -0.539 54.743 55.300 -0.030 0.000 1.172 233 M CB -0.294 32.286 32.600 -0.033 0.000 1.467 233 M HN 0.627 nan 8.290 nan 0.000 0.454 234 N N 2.465 121.147 118.700 -0.029 0.000 2.408 234 N HA 0.238 4.977 4.740 -0.003 0.000 0.260 234 N C 0.224 175.714 175.510 -0.032 0.000 1.242 234 N CA -0.643 52.385 53.050 -0.037 0.000 0.959 234 N CB 0.609 39.084 38.487 -0.020 0.000 1.201 234 N HN 0.906 nan 8.380 nan 0.000 0.511 235 L N -1.281 119.909 121.223 -0.055 0.000 2.217 235 L HA -0.091 4.248 4.340 -0.003 0.000 0.211 235 L C 1.757 178.649 176.870 0.038 0.000 1.107 235 L CA 0.945 55.755 54.840 -0.050 0.000 0.783 235 L CB -0.530 41.441 42.059 -0.147 0.000 0.919 235 L HN 0.608 nan 8.230 nan 0.000 0.442 236 Y N 1.289 121.558 120.300 -0.051 0.000 2.242 236 Y HA -0.204 4.344 4.550 -0.004 0.000 0.291 236 Y C 2.569 178.446 175.900 -0.037 0.000 1.137 236 Y CA 1.370 59.456 58.100 -0.024 0.000 1.181 236 Y CB 0.064 38.532 38.460 0.014 0.000 0.989 236 Y HN 0.114 nan 8.280 nan 0.000 0.527 237 E N -0.032 120.143 120.200 -0.041 0.000 2.153 237 E HA -0.186 4.163 4.350 -0.003 0.000 0.194 237 E C 2.169 178.658 176.600 -0.186 0.000 0.988 237 E CA 0.933 57.249 56.400 -0.140 0.000 0.811 237 E CB -0.567 29.110 29.700 -0.039 0.000 0.746 237 E HN 0.449 nan 8.360 nan 0.000 0.466 238 L N 0.974 122.140 121.223 -0.095 0.000 2.056 238 L HA -0.089 4.249 4.340 -0.003 0.000 0.207 238 L C 2.201 179.066 176.870 -0.008 0.000 1.078 238 L CA 1.272 56.100 54.840 -0.021 0.000 0.749 238 L CB -0.430 41.669 42.059 0.067 0.000 0.901 238 L HN 0.047 nan 8.230 nan 0.000 0.433 239 I N -0.690 119.821 120.570 -0.099 0.000 2.286 239 I HA -0.327 3.842 4.170 -0.003 0.000 0.248 239 I C 2.485 178.131 176.117 -0.784 0.000 1.115 239 I CA 1.449 62.529 61.300 -0.366 0.000 1.392 239 I CB -0.378 37.337 38.000 -0.474 0.000 1.065 239 I HN 0.308 nan 8.210 nan 0.000 0.418 240 K N 0.915 120.764 120.400 -0.919 0.000 2.167 240 K HA -0.165 4.154 4.320 -0.003 0.000 0.203 240 K C 2.430 178.698 176.600 -0.553 0.000 1.052 240 K CA 0.946 56.576 56.287 -1.094 0.000 0.956 240 K CB 0.099 32.141 32.500 -0.764 0.000 0.735 240 K HN -0.053 nan 8.250 nan 0.000 0.451 241 K N 0.722 120.920 120.400 -0.336 0.000 2.148 241 K HA -0.074 4.244 4.320 -0.003 0.000 0.204 241 K C 1.333 177.845 176.600 -0.147 0.000 1.050 241 K CA 1.600 57.778 56.287 -0.182 0.000 0.942 241 K CB -0.467 31.960 32.500 -0.120 0.000 0.724 241 K HN 0.300 nan 8.250 nan 0.000 0.446 242 N N 0.770 119.376 118.700 -0.157 0.000 2.370 242 N HA 0.070 4.808 4.740 -0.003 0.000 0.198 242 N C -0.523 174.911 175.510 -0.127 0.000 1.156 242 N CA 0.323 53.320 53.050 -0.089 0.000 0.839 242 N CB -0.314 38.190 38.487 0.029 0.000 0.989 242 N HN 0.395 nan 8.380 nan 0.000 0.468 243 K N -0.460 119.813 120.400 -0.212 0.000 3.071 243 K HA -0.232 4.086 4.320 -0.003 0.000 0.265 243 K C -0.639 176.001 176.600 0.067 0.000 1.060 243 K CA 0.635 56.891 56.287 -0.051 0.000 0.767 243 K CB -2.226 30.298 32.500 0.039 0.000 1.241 243 K HN 0.294 nan 8.250 nan 0.000 0.486 244 F N -1.980 117.880 119.950 -0.151 0.000 3.084 244 F HA -0.329 4.197 4.527 -0.002 0.000 0.286 244 F C 1.315 176.929 175.800 -0.309 0.000 0.855 244 F CA 1.455 59.261 58.000 -0.324 0.000 1.091 244 F CB -2.033 36.715 39.000 -0.421 0.000 1.177 244 F HN 0.348 nan 8.300 nan 0.000 0.542 245 Q N 0.354 120.113 119.800 -0.068 0.000 2.425 245 Q HA 0.390 4.729 4.340 -0.003 0.000 0.204 245 Q C 1.430 177.402 176.000 -0.048 0.000 0.933 245 Q CA 0.456 56.239 55.803 -0.032 0.000 0.939 245 Q CB 0.544 29.285 28.738 0.005 0.000 1.044 245 Q HN 0.654 nan 8.270 nan 0.000 0.513 246 G N 0.501 109.239 108.800 -0.103 0.000 2.663 246 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.686 246 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.686 246 G C -1.088 173.903 174.900 0.152 0.000 1.246 246 G CA -0.994 44.040 45.100 -0.110 0.000 0.795 246 G HN 0.063 nan 8.290 nan 0.000 0.627 247 F N 1.108 121.042 119.950 -0.028 0.000 2.450 247 F HA 0.733 5.258 4.527 -0.002 0.000 0.332 247 F C 1.334 177.112 175.800 -0.038 0.000 1.093 247 F CA -1.114 56.878 58.000 -0.012 0.000 1.003 247 F CB 1.617 40.653 39.000 0.059 0.000 1.151 247 F HN 0.897 nan 8.300 nan 0.000 0.474 248 S N 2.180 117.965 115.700 0.141 0.000 2.566 248 S HA 0.056 4.525 4.470 -0.003 0.000 0.280 248 S C 1.106 175.716 174.600 0.017 0.000 1.343 248 S CA -0.616 57.606 58.200 0.035 0.000 1.036 248 S CB 0.593 63.785 63.200 -0.014 0.000 0.866 248 S HN 0.625 nan 8.310 nan 0.000 0.526 249 L N 2.578 123.784 121.223 -0.028 0.000 2.046 249 L HA 0.137 4.475 4.340 -0.003 0.000 0.208 249 L C -1.026 175.838 176.870 -0.011 0.000 1.077 249 L CA 1.505 56.318 54.840 -0.045 0.000 0.747 249 L CB -1.763 40.258 42.059 -0.065 0.000 0.896 249 L HN 0.579 nan 8.230 nan 0.000 0.432 250 P HA -0.148 nan 4.420 nan 0.000 0.220 250 P C 1.846 179.037 177.300 -0.182 0.000 1.148 250 P CA 0.904 63.936 63.100 -0.114 0.000 0.803 250 P CB 0.004 31.637 31.700 -0.112 0.000 0.782 251 L N -0.627 120.488 121.223 -0.179 0.000 2.072 251 L HA -0.087 4.252 4.340 -0.003 0.000 0.205 251 L C 2.100 178.822 176.870 -0.247 0.000 1.079 251 L CA 1.679 56.319 54.840 -0.334 0.000 0.752 251 L CB -1.116 40.746 42.059 -0.328 0.000 0.906 251 L HN -0.197 nan 8.230 nan 0.000 0.436 252 V N -0.148 119.794 119.914 0.048 0.000 2.343 252 V HA -0.290 3.829 4.120 -0.003 0.000 0.247 252 V C 2.723 178.887 176.094 0.118 0.000 1.051 252 V CA 2.043 64.481 62.300 0.230 0.000 1.036 252 V CB -0.860 31.076 31.823 0.187 0.000 0.654 252 V HN 0.497 nan 8.190 nan 0.000 0.451 253 R N 0.659 121.116 120.500 -0.071 0.000 2.083 253 R HA -0.266 4.073 4.340 -0.003 0.000 0.237 253 R C 2.369 178.467 176.300 -0.336 0.000 1.137 253 R CA 2.223 58.033 56.100 -0.482 0.000 0.951 253 R CB -0.249 29.695 30.300 -0.593 0.000 0.851 253 R HN 0.434 nan 8.270 nan 0.000 0.434 254 K N -0.084 120.144 120.400 -0.286 0.000 2.057 254 K HA -0.119 4.200 4.320 -0.003 0.000 0.207 254 K C 1.723 178.247 176.600 -0.126 0.000 1.049 254 K CA 1.654 57.774 56.287 -0.278 0.000 0.931 254 K CB -0.401 31.859 32.500 -0.400 0.000 0.714 254 K HN 0.114 nan 8.250 nan 0.000 0.440 255 F N 0.867 120.801 119.950 -0.027 0.000 2.134 255 F HA 0.006 4.531 4.527 -0.004 0.000 0.299 255 F C 2.386 178.209 175.800 0.039 0.000 1.097 255 F CA 0.949 58.962 58.000 0.022 0.000 1.264 255 F CB -1.279 37.763 39.000 0.069 0.000 1.001 255 F HN 0.146 nan 8.300 nan 0.000 0.479 256 A N -0.393 122.557 122.820 0.217 0.000 1.859 256 A HA -0.342 3.977 4.320 -0.003 0.000 0.217 256 A C 2.089 179.729 177.584 0.094 0.000 1.198 256 A CA 2.341 54.464 52.037 0.143 0.000 0.629 256 A CB -1.542 17.474 19.000 0.027 0.000 0.830 256 A HN 0.527 nan 8.150 nan 0.000 0.446 257 H N -0.255 118.771 119.070 -0.073 0.000 2.319 257 H HA -0.113 4.441 4.556 -0.003 0.000 0.297 257 H C 2.386 177.716 175.328 0.005 0.000 1.097 257 H CA 2.173 58.186 56.048 -0.059 0.000 1.285 257 H CB -0.038 29.647 29.762 -0.129 0.000 1.368 257 H HN 0.441 nan 8.280 nan 0.000 0.495 258 S N -0.224 115.582 115.700 0.177 0.000 2.348 258 S HA -0.139 4.329 4.470 -0.003 0.000 0.221 258 S C 2.247 176.892 174.600 0.075 0.000 1.033 258 S CA 1.434 59.714 58.200 0.134 0.000 1.010 258 S CB -0.244 63.054 63.200 0.163 0.000 0.891 258 S HN 0.369 nan 8.310 nan 0.000 0.442 259 I N 1.452 122.074 120.570 0.087 0.000 2.208 259 I HA -0.190 3.978 4.170 -0.003 0.000 0.245 259 I C 2.034 178.173 176.117 0.037 0.000 1.097 259 I CA 1.084 62.416 61.300 0.054 0.000 1.363 259 I CB -0.404 37.630 38.000 0.057 0.000 1.051 259 I HN 0.206 nan 8.210 nan 0.000 0.413 260 L N 0.140 121.381 121.223 0.029 0.000 2.187 260 L HA -0.233 4.105 4.340 -0.003 0.000 0.213 260 L C 2.681 179.537 176.870 -0.023 0.000 1.100 260 L CA 0.870 55.715 54.840 0.007 0.000 0.765 260 L CB -0.564 41.493 42.059 -0.004 0.000 0.904 260 L HN 0.337 nan 8.230 nan 0.000 0.437 261 Q N -0.900 118.871 119.800 -0.047 0.000 2.135 261 Q HA -0.261 4.077 4.340 -0.003 0.000 0.204 261 Q C 2.452 178.469 176.000 0.029 0.000 0.981 261 Q CA 1.891 57.679 55.803 -0.026 0.000 0.856 261 Q CB -1.184 27.549 28.738 -0.008 0.000 0.902 261 Q HN 0.613 nan 8.270 nan 0.000 0.425 262 C N 0.463 119.795 119.300 0.052 0.000 2.442 262 C HA -0.086 4.373 4.460 -0.003 0.000 0.279 262 C C 2.762 177.817 174.990 0.108 0.000 1.237 262 C CA 0.504 59.580 59.018 0.097 0.000 1.722 262 C CB -1.092 26.718 27.740 0.116 0.000 2.056 262 C HN 0.500 nan 8.230 nan 0.000 0.469 263 L N 0.747 122.019 121.223 0.082 0.000 2.046 263 L HA -0.115 4.224 4.340 -0.003 0.000 0.208 263 L C 2.437 179.372 176.870 0.108 0.000 1.077 263 L CA 2.192 57.090 54.840 0.095 0.000 0.747 263 L CB -1.044 41.053 42.059 0.063 0.000 0.896 263 L HN 0.401 nan 8.230 nan 0.000 0.432 264 D N 0.271 120.711 120.400 0.068 0.000 2.158 264 D HA -0.208 4.431 4.640 -0.003 0.000 0.197 264 D C 2.062 178.437 176.300 0.125 0.000 0.995 264 D CA 1.548 55.591 54.000 0.072 0.000 0.846 264 D CB 0.187 41.004 40.800 0.028 0.000 0.941 264 D HN 0.299 nan 8.370 nan 0.000 0.456 265 A N -0.349 122.534 122.820 0.106 0.000 1.975 265 A HA 0.052 4.370 4.320 -0.003 0.000 0.215 265 A C 2.393 180.048 177.584 0.118 0.000 1.170 265 A CA 0.488 52.582 52.037 0.095 0.000 0.656 265 A CB -0.500 18.539 19.000 0.065 0.000 0.821 265 A HN 0.322 nan 8.150 nan 0.000 0.449 266 L N -1.396 119.919 121.223 0.154 0.000 2.083 266 L HA -0.187 4.152 4.340 -0.003 0.000 0.209 266 L C 2.586 179.567 176.870 0.186 0.000 1.083 266 L CA 1.822 56.766 54.840 0.173 0.000 0.752 266 L CB -0.756 41.429 42.059 0.210 0.000 0.899 266 L HN 0.586 nan 8.230 nan 0.000 0.433 267 H N 0.815 119.944 119.070 0.099 0.000 2.333 267 H HA -0.099 4.455 4.556 -0.003 0.000 0.302 267 H C 2.344 177.728 175.328 0.094 0.000 1.075 267 H CA 2.326 58.432 56.048 0.095 0.000 1.348 267 H CB 0.095 29.904 29.762 0.079 0.000 1.393 267 H HN 0.125 nan 8.280 nan 0.000 0.509 268 K N 0.695 121.200 120.400 0.175 0.000 2.211 268 K HA -0.081 4.237 4.320 -0.003 0.000 0.204 268 K C 1.717 178.361 176.600 0.074 0.000 1.047 268 K CA 1.764 58.109 56.287 0.097 0.000 0.935 268 K CB -0.535 32.027 32.500 0.102 0.000 0.728 268 K HN 0.561 nan 8.250 nan 0.000 0.452 269 N N -0.184 118.579 118.700 0.105 0.000 2.280 269 N HA -0.007 4.731 4.740 -0.003 0.000 0.192 269 N C -0.625 175.024 175.510 0.232 0.000 1.109 269 N CA -0.023 53.132 53.050 0.175 0.000 0.855 269 N CB 0.551 39.142 38.487 0.174 0.000 0.974 269 N HN 0.244 nan 8.380 nan 0.000 0.482 270 R N 0.588 121.164 120.500 0.127 0.000 3.209 270 R HA -0.133 4.206 4.340 -0.003 0.000 0.252 270 R C -0.822 175.612 176.300 0.222 0.000 0.958 270 R CA 0.557 56.741 56.100 0.140 0.000 0.651 270 R CB -2.340 28.053 30.300 0.155 0.000 1.142 270 R HN 0.321 nan 8.270 nan 0.000 0.441 271 I N 1.327 121.982 120.570 0.142 0.000 2.498 271 I HA 0.432 4.601 4.170 -0.003 0.000 0.290 271 I C 0.595 176.786 176.117 0.122 0.000 1.032 271 I CA -1.017 60.324 61.300 0.069 0.000 1.073 271 I CB 2.013 40.015 38.000 0.004 0.000 1.251 271 I HN 0.001 nan 8.210 nan 0.000 0.426 272 I N 4.875 125.512 120.570 0.112 0.000 2.359 272 I HA 0.202 4.370 4.170 -0.003 0.000 0.294 272 I C 1.168 177.355 176.117 0.116 0.000 0.987 272 I CA -0.395 60.992 61.300 0.146 0.000 1.225 272 I CB 1.433 39.539 38.000 0.176 0.000 1.366 272 I HN 0.659 nan 8.210 nan 0.000 0.466 273 H N 5.133 124.207 119.070 0.007 0.000 2.355 273 H HA -0.081 4.473 4.556 -0.003 0.000 0.303 273 H C 1.286 176.544 175.328 -0.118 0.000 1.061 273 H CA 1.867 57.835 56.048 -0.132 0.000 1.368 273 H CB 0.471 30.088 29.762 -0.242 0.000 1.412 273 H HN 0.852 nan 8.280 nan 0.000 0.523 274 C N 0.188 119.560 119.300 0.121 0.000 4.933 274 C HA -0.175 4.284 4.460 -0.003 0.000 0.249 274 C C 0.512 175.533 174.990 0.052 0.000 1.406 274 C CA 1.131 60.176 59.018 0.045 0.000 1.505 274 C CB -1.935 25.802 27.740 -0.006 0.000 1.870 274 C HN 0.718 nan 8.230 nan 0.000 0.651 275 D N -0.617 119.916 120.400 0.222 0.000 2.914 275 D HA 0.334 4.973 4.640 -0.003 0.000 0.349 275 D C -0.384 175.980 176.300 0.106 0.000 1.540 275 D CA -0.318 53.750 54.000 0.114 0.000 0.778 275 D CB -0.039 40.758 40.800 -0.005 0.000 1.213 275 D HN 0.370 nan 8.370 nan 0.000 0.451 276 L N 2.262 123.459 121.223 -0.043 0.000 2.477 276 L HA 0.301 4.639 4.340 -0.003 0.000 0.272 276 L C 0.055 176.734 176.870 -0.318 0.000 1.157 276 L CA 0.861 55.490 54.840 -0.352 0.000 0.889 276 L CB -0.117 41.739 42.059 -0.338 0.000 1.158 276 L HN 0.188 nan 8.230 nan 0.000 0.473 277 K N 3.087 123.244 120.400 -0.404 0.000 2.615 277 K HA 0.495 4.814 4.320 -0.003 0.000 0.291 277 K C -2.781 173.561 176.600 -0.429 0.000 1.017 277 K CA -1.514 54.370 56.287 -0.673 0.000 0.882 277 K CB 0.771 32.847 32.500 -0.705 0.000 1.522 277 K HN 0.006 nan 8.250 nan 0.000 0.412 278 P HA -0.192 nan 4.420 nan 0.000 0.216 278 P C 0.455 177.689 177.300 -0.110 0.000 1.153 278 P CA 1.518 64.519 63.100 -0.165 0.000 0.858 278 P CB 0.125 31.819 31.700 -0.010 0.000 0.789 279 E N -1.059 119.077 120.200 -0.107 0.000 2.209 279 E HA -0.133 4.215 4.350 -0.003 0.000 0.196 279 E C 0.992 177.535 176.600 -0.094 0.000 0.993 279 E CA 0.880 57.239 56.400 -0.068 0.000 0.819 279 E CB -0.717 28.934 29.700 -0.081 0.000 0.745 279 E HN 0.245 nan 8.360 nan 0.000 0.477 280 N N -0.048 118.570 118.700 -0.137 0.000 2.295 280 N HA 0.165 4.903 4.740 -0.003 0.000 0.221 280 N C -0.711 174.720 175.510 -0.132 0.000 1.129 280 N CA 0.183 53.158 53.050 -0.124 0.000 0.836 280 N CB 0.561 38.981 38.487 -0.112 0.000 1.040 280 N HN 0.131 nan 8.380 nan 0.000 0.494 281 I N 1.055 121.546 120.570 -0.132 0.000 2.418 281 I HA 0.267 4.435 4.170 -0.003 0.000 0.287 281 I C -1.025 175.026 176.117 -0.109 0.000 1.008 281 I CA -0.762 60.463 61.300 -0.126 0.000 1.104 281 I CB 1.791 39.691 38.000 -0.166 0.000 1.264 281 I HN -0.324 nan 8.210 nan 0.000 0.438 282 L N 6.713 127.889 121.223 -0.077 0.000 2.313 282 L HA 0.464 4.803 4.340 -0.003 0.000 0.283 282 L C -0.087 176.756 176.870 -0.046 0.000 1.013 282 L CA -0.399 54.404 54.840 -0.062 0.000 0.816 282 L CB 1.623 43.653 42.059 -0.048 0.000 1.236 282 L HN 0.409 nan 8.230 nan 0.000 0.419 283 L N 3.638 124.835 121.223 -0.042 0.000 2.559 283 L HA -0.097 4.241 4.340 -0.003 0.000 0.282 283 L C 1.372 178.237 176.870 -0.008 0.000 1.232 283 L CA 0.193 55.029 54.840 -0.007 0.000 0.885 283 L CB 0.152 42.207 42.059 -0.008 0.000 1.131 283 L HN 0.709 nan 8.230 nan 0.000 0.498 284 K N 1.735 122.135 120.400 0.001 0.000 2.148 284 K HA -0.040 4.279 4.320 -0.003 0.000 0.204 284 K C 0.126 176.719 176.600 -0.011 0.000 1.050 284 K CA 1.111 57.392 56.287 -0.009 0.000 0.942 284 K CB 0.089 32.582 32.500 -0.011 0.000 0.724 284 K HN 0.555 nan 8.250 nan 0.000 0.446 285 Q N -0.198 119.596 119.800 -0.011 0.000 2.309 285 Q HA 0.058 4.397 4.340 -0.003 0.000 0.273 285 Q C -1.415 174.574 176.000 -0.020 0.000 1.040 285 Q CA -0.727 55.066 55.803 -0.016 0.000 0.834 285 Q CB 2.420 31.148 28.738 -0.017 0.000 1.345 285 Q HN 0.056 nan 8.270 nan 0.000 0.414 286 Q N 0.027 119.813 119.800 -0.025 0.000 2.349 286 Q HA 0.372 4.711 4.340 -0.003 0.000 0.287 286 Q C 0.841 176.820 176.000 -0.034 0.000 1.044 286 Q CA 0.805 56.590 55.803 -0.030 0.000 0.918 286 Q CB 0.535 29.254 28.738 -0.032 0.000 1.242 286 Q HN 1.224 nan 8.270 nan 0.000 0.405 287 G N 1.517 110.292 108.800 -0.042 0.000 2.176 287 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.253 287 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.253 287 G C 0.162 175.029 174.900 -0.056 0.000 0.979 287 G CA 0.251 45.320 45.100 -0.051 0.000 0.641 287 G HN 0.866 nan 8.290 nan 0.000 0.530 288 R N -0.731 119.742 120.500 -0.044 0.000 2.836 288 R HA 0.610 4.949 4.340 -0.003 0.000 0.269 288 R C 1.227 177.513 176.300 -0.023 0.000 1.010 288 R CA -0.147 55.924 56.100 -0.048 0.000 0.930 288 R CB 1.251 31.527 30.300 -0.040 0.000 1.218 288 R HN 0.386 nan 8.270 nan 0.000 0.473 289 S N -0.502 115.168 115.700 -0.051 0.000 2.478 289 S HA 0.028 4.496 4.470 -0.003 0.000 0.222 289 S C 1.052 175.699 174.600 0.078 0.000 1.008 289 S CA 0.091 58.268 58.200 -0.038 0.000 0.928 289 S CB 0.067 63.115 63.200 -0.253 0.000 0.781 289 S HN 0.767 nan 8.310 nan 0.000 0.518 290 G N 2.347 111.164 108.800 0.029 0.000 2.265 290 G HA2 0.413 4.372 3.960 -0.003 0.000 0.240 290 G HA3 0.413 4.372 3.960 -0.003 0.000 0.240 290 G C -0.266 174.683 174.900 0.081 0.000 1.270 290 G CA 0.005 45.133 45.100 0.046 0.000 0.901 290 G HN 0.684 nan 8.290 nan 0.000 0.507 291 I N -1.524 119.102 120.570 0.094 0.000 3.145 291 I HA 0.833 5.002 4.170 -0.003 0.000 0.313 291 I C -0.531 175.604 176.117 0.029 0.000 1.122 291 I CA -1.415 59.922 61.300 0.062 0.000 0.987 291 I CB 2.407 40.447 38.000 0.066 0.000 1.236 291 I HN 0.299 nan 8.210 nan 0.000 0.453 292 K N 1.622 122.025 120.400 0.006 0.000 2.469 292 K HA 0.658 4.976 4.320 -0.003 0.000 0.254 292 K C -1.567 175.042 176.600 0.015 0.000 0.939 292 K CA -0.977 55.318 56.287 0.013 0.000 0.812 292 K CB 2.869 35.366 32.500 -0.005 0.000 1.301 292 K HN 0.502 nan 8.250 nan 0.000 0.433 293 V N 4.451 124.399 119.914 0.056 0.000 2.583 293 V HA 0.313 4.432 4.120 -0.003 0.000 0.287 293 V C 0.375 176.581 176.094 0.186 0.000 1.051 293 V CA -0.291 62.043 62.300 0.056 0.000 1.010 293 V CB 0.532 32.384 31.823 0.048 0.000 0.988 293 V HN 0.671 nan 8.190 nan 0.000 0.478 294 I N 0.597 121.229 120.570 0.103 0.000 3.294 294 I HA 0.812 4.980 4.170 -0.003 0.000 0.311 294 I C -0.391 175.782 176.117 0.093 0.000 1.111 294 I CA -0.977 60.405 61.300 0.136 0.000 0.976 294 I CB 1.939 39.915 38.000 -0.039 0.000 1.260 294 I HN 0.548 nan 8.210 nan 0.000 0.474 295 D N 1.067 121.489 120.400 0.036 0.000 4.044 295 D HA -0.230 4.409 4.640 -0.003 0.000 0.242 295 D C -0.974 175.182 176.300 -0.239 0.000 1.076 295 D CA 0.807 54.764 54.000 -0.071 0.000 1.171 295 D CB -0.850 39.889 40.800 -0.102 0.000 0.866 295 D HN 0.594 nan 8.370 nan 0.000 0.413 296 F N 0.793 120.648 119.950 -0.157 0.000 2.684 296 F HA 0.379 4.904 4.527 -0.002 0.000 0.298 296 F C 2.159 177.870 175.800 -0.148 0.000 1.120 296 F CA 0.110 57.975 58.000 -0.224 0.000 1.332 296 F CB 0.846 39.801 39.000 -0.076 0.000 0.986 296 F HN 0.397 nan 8.300 nan 0.000 0.524 297 G N -0.903 107.882 108.800 -0.027 0.000 2.572 297 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.216 297 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.216 297 G C 1.489 176.385 174.900 -0.007 0.000 1.133 297 G CA 0.573 45.688 45.100 0.026 0.000 0.791 297 G HN 0.287 nan 8.290 nan 0.000 0.538 298 S N 0.107 115.745 115.700 -0.104 0.000 2.540 298 S HA 0.275 4.744 4.470 -0.003 0.000 0.218 298 S C 1.126 175.683 174.600 -0.071 0.000 0.977 298 S CA -0.402 57.747 58.200 -0.086 0.000 0.918 298 S CB 0.427 63.554 63.200 -0.120 0.000 0.806 298 S HN 0.217 nan 8.310 nan 0.000 0.496 299 S N 1.774 117.412 115.700 -0.102 0.000 2.584 299 S HA 0.420 4.889 4.470 -0.003 0.000 0.270 299 S C 0.354 174.964 174.600 0.017 0.000 1.346 299 S CA -0.364 57.806 58.200 -0.050 0.000 1.018 299 S CB 0.347 63.565 63.200 0.030 0.000 0.899 299 S HN 0.699 nan 8.310 nan 0.000 0.542 300 C N 0.819 120.124 119.300 0.008 0.000 3.321 300 C HA 0.661 5.120 4.460 -0.003 0.000 0.329 300 C C -1.413 173.551 174.990 -0.044 0.000 1.394 300 C CA -1.396 57.630 59.018 0.012 0.000 1.291 300 C CB -0.266 27.523 27.740 0.082 0.000 1.606 300 C HN 0.743 nan 8.230 nan 0.000 0.463 301 Y N 1.298 121.653 120.300 0.092 0.000 2.304 301 Y HA 0.278 4.827 4.550 -0.002 0.000 0.327 301 Y C 1.965 177.941 175.900 0.126 0.000 1.209 301 Y CA 0.324 58.520 58.100 0.160 0.000 1.299 301 Y CB 0.645 39.284 38.460 0.298 0.000 1.249 301 Y HN 0.772 nan 8.280 nan 0.000 0.519 302 E N 0.779 121.161 120.200 0.303 0.000 2.197 302 E HA -0.325 4.024 4.350 -0.003 0.000 0.205 302 E C 1.553 178.246 176.600 0.154 0.000 1.029 302 E CA 1.935 58.444 56.400 0.182 0.000 0.828 302 E CB -0.214 29.576 29.700 0.150 0.000 0.737 302 E HN 0.773 nan 8.360 nan 0.000 0.464 303 H N -1.337 117.777 119.070 0.072 0.000 2.539 303 H HA 0.132 4.687 4.556 -0.003 0.000 0.267 303 H C 1.011 176.349 175.328 0.017 0.000 0.982 303 H CA 1.136 57.196 56.048 0.019 0.000 1.146 303 H CB -0.066 29.696 29.762 0.000 0.000 1.382 303 H HN 0.162 nan 8.280 nan 0.000 0.577 304 Q N 1.350 120.933 119.800 -0.362 0.000 2.182 304 Q HA 0.314 4.652 4.340 -0.003 0.000 0.305 304 Q C 0.112 176.036 176.000 -0.126 0.000 0.880 304 Q CA -0.655 54.959 55.803 -0.316 0.000 1.131 304 Q CB -0.299 28.224 28.738 -0.358 0.000 1.237 304 Q HN 0.515 nan 8.270 nan 0.000 0.447 305 R N -0.028 120.410 120.500 -0.104 0.000 2.421 305 R HA 0.326 4.664 4.340 -0.003 0.000 0.305 305 R C 0.547 176.779 176.300 -0.114 0.000 1.039 305 R CA 0.266 56.327 56.100 -0.066 0.000 1.003 305 R CB 1.032 31.182 30.300 -0.250 0.000 0.959 305 R HN 0.261 nan 8.270 nan 0.000 0.427 306 V N 2.339 122.163 119.914 -0.149 0.000 3.570 306 V HA 0.131 4.249 4.120 -0.003 0.000 0.257 306 V C -0.043 175.836 176.094 -0.359 0.000 1.272 306 V CA 0.413 62.497 62.300 -0.359 0.000 1.079 306 V CB -0.314 31.120 31.823 -0.648 0.000 0.829 306 V HN 0.550 nan 8.190 nan 0.000 0.454 311 Q N 0.420 120.164 119.800 -0.094 0.000 2.696 311 Q HA -0.123 4.215 4.340 -0.003 0.000 0.031 311 Q C -0.679 175.305 176.000 -0.027 0.000 1.551 311 Q CA 0.818 56.597 55.803 -0.040 0.000 0.218 311 Q CB -0.619 28.103 28.738 -0.026 0.000 3.220 311 Q HN 0.867 nan 8.270 nan 0.000 0.312 312 S N -0.603 115.115 115.700 0.030 0.000 2.525 312 S HA 0.268 4.736 4.470 -0.003 0.000 0.278 312 S C 0.920 175.535 174.600 0.025 0.000 1.234 312 S CA -0.205 58.006 58.200 0.018 0.000 1.058 312 S CB 1.412 64.649 63.200 0.062 0.000 0.983 312 S HN 0.591 nan 8.310 nan 0.000 0.495 313 R N 2.971 123.409 120.500 -0.104 0.000 2.113 313 R HA -0.133 4.206 4.340 -0.003 0.000 0.244 313 R C 1.128 177.429 176.300 0.001 0.000 1.142 313 R CA 2.078 58.133 56.100 -0.074 0.000 0.953 313 R CB -0.434 29.814 30.300 -0.086 0.000 0.860 313 R HN 0.743 nan 8.270 nan 0.000 0.438 314 F N -0.651 119.129 119.950 -0.283 0.000 2.408 314 F HA -0.110 4.417 4.527 -0.001 0.000 0.300 314 F C 1.129 176.557 175.800 -0.620 0.000 1.090 314 F CA 0.640 58.303 58.000 -0.562 0.000 1.427 314 F CB -0.536 37.908 39.000 -0.926 0.000 1.070 314 F HN 0.109 nan 8.300 nan 0.000 0.549 315 Y N -1.126 119.296 120.300 0.204 0.000 2.531 315 Y HA 0.268 4.816 4.550 -0.002 0.000 0.249 315 Y C 1.115 177.127 175.900 0.187 0.000 1.168 315 Y CA -0.910 57.308 58.100 0.196 0.000 1.226 315 Y CB -0.187 38.335 38.460 0.104 0.000 1.177 315 Y HN -0.226 nan 8.280 nan 0.000 0.527 316 R N 1.823 122.404 120.500 0.136 0.000 2.389 316 R HA 0.565 4.904 4.340 -0.003 0.000 0.295 316 R C 0.128 176.248 176.300 -0.301 0.000 1.075 316 R CA -0.174 55.901 56.100 -0.041 0.000 1.005 316 R CB 0.496 30.740 30.300 -0.094 0.000 0.987 316 R HN 0.211 nan 8.270 nan 0.000 0.452 317 A N 6.072 128.618 122.820 -0.457 0.000 2.386 317 A HA 0.259 4.577 4.320 -0.003 0.000 0.248 317 A C -1.637 175.505 177.584 -0.737 0.000 1.082 317 A CA -1.397 50.063 52.037 -0.961 0.000 0.789 317 A CB 0.248 18.964 19.000 -0.473 0.000 1.025 317 A HN 0.734 nan 8.150 nan 0.000 0.490 318 P HA -0.204 nan 4.420 nan 0.000 0.217 318 P C 1.084 178.276 177.300 -0.180 0.000 1.150 318 P CA 1.578 64.421 63.100 -0.428 0.000 0.832 318 P CB -0.001 31.532 31.700 -0.277 0.000 0.787 319 E N 0.486 120.604 120.200 -0.137 0.000 2.160 319 E HA -0.114 4.235 4.350 -0.003 0.000 0.195 319 E C 1.957 178.557 176.600 -0.001 0.000 0.991 319 E CA 1.221 57.616 56.400 -0.009 0.000 0.810 319 E CB -1.634 28.098 29.700 0.053 0.000 0.742 319 E HN 0.109 nan 8.360 nan 0.000 0.466 320 V N 2.061 121.917 119.914 -0.097 0.000 2.307 320 V HA -0.229 3.889 4.120 -0.003 0.000 0.245 320 V C 2.660 178.713 176.094 -0.068 0.000 1.045 320 V CA 1.693 63.922 62.300 -0.119 0.000 1.024 320 V CB -0.485 31.184 31.823 -0.256 0.000 0.651 320 V HN 0.205 nan 8.190 nan 0.000 0.449 321 I N -0.402 120.097 120.570 -0.117 0.000 2.226 321 I HA -0.240 3.929 4.170 -0.003 0.000 0.245 321 I C 2.183 178.292 176.117 -0.014 0.000 1.100 321 I CA 1.637 62.869 61.300 -0.114 0.000 1.374 321 I CB -0.288 37.554 38.000 -0.264 0.000 1.057 321 I HN 0.263 nan 8.210 nan 0.000 0.413 322 L N 0.591 121.812 121.223 -0.002 0.000 2.552 322 L HA 0.069 4.407 4.340 -0.003 0.000 0.227 322 L C 1.439 178.396 176.870 0.145 0.000 1.146 322 L CA 0.565 55.472 54.840 0.111 0.000 0.858 322 L CB -0.515 41.589 42.059 0.075 0.000 0.969 322 L HN 0.520 nan 8.230 nan 0.000 0.451 323 G N 0.332 109.204 108.800 0.120 0.000 2.221 323 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.265 323 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.265 323 G C 0.290 175.259 174.900 0.115 0.000 1.041 323 G CA 0.218 45.394 45.100 0.126 0.000 0.807 323 G HN 0.516 nan 8.290 nan 0.000 0.502 324 A N -0.630 122.260 122.820 0.117 0.000 2.239 324 A HA 0.830 5.148 4.320 -0.003 0.000 0.303 324 A C 0.878 178.536 177.584 0.123 0.000 1.114 324 A CA -0.410 51.688 52.037 0.101 0.000 0.871 324 A CB 0.523 19.576 19.000 0.088 0.000 1.201 324 A HN 0.497 nan 8.150 nan 0.000 0.506 325 R N 0.533 121.076 120.500 0.071 0.000 2.343 325 R HA 0.245 4.583 4.340 -0.003 0.000 0.326 325 R C -1.088 175.252 176.300 0.068 0.000 1.055 325 R CA 0.163 56.272 56.100 0.015 0.000 0.961 325 R CB -0.227 30.069 30.300 -0.006 0.000 0.978 325 R HN 0.687 nan 8.270 nan 0.000 0.443 326 Y N 1.276 121.598 120.300 0.037 0.000 2.458 326 Y HA 0.818 5.367 4.550 -0.002 0.000 0.322 326 Y C 0.479 176.412 175.900 0.056 0.000 1.259 326 Y CA -0.548 57.576 58.100 0.040 0.000 1.302 326 Y CB 1.069 39.547 38.460 0.030 0.000 1.314 326 Y HN 0.568 nan 8.280 nan 0.000 0.509 327 G N -0.063 108.900 108.800 0.271 0.000 2.677 327 G HA2 0.170 4.128 3.960 -0.003 0.000 0.283 327 G HA3 0.170 4.128 3.960 -0.003 0.000 0.283 327 G C -0.060 174.977 174.900 0.228 0.000 1.221 327 G CA -0.926 44.295 45.100 0.202 0.000 0.851 327 G HN 0.663 nan 8.290 nan 0.000 0.504 328 M N 0.506 120.223 119.600 0.195 0.000 2.260 328 M HA -0.055 4.423 4.480 -0.003 0.000 0.261 328 M C -0.765 175.657 176.300 0.204 0.000 1.066 328 M CA 1.867 57.295 55.300 0.213 0.000 1.082 328 M CB -0.726 32.030 32.600 0.259 0.000 1.388 328 M HN 0.229 nan 8.290 nan 0.000 0.419 329 P HA -0.073 nan 4.420 nan 0.000 0.233 329 P C 1.325 178.731 177.300 0.176 0.000 1.167 329 P CA 0.872 64.073 63.100 0.168 0.000 0.770 329 P CB -0.512 31.281 31.700 0.156 0.000 0.837 330 I N -2.926 117.744 120.570 0.168 0.000 2.361 330 I HA -0.175 3.993 4.170 -0.003 0.000 0.251 330 I C 1.101 177.323 176.117 0.175 0.000 1.133 330 I CA 1.760 63.148 61.300 0.146 0.000 1.413 330 I CB -0.724 37.316 38.000 0.067 0.000 1.073 330 I HN -0.186 nan 8.210 nan 0.000 0.424 331 D N 0.973 121.463 120.400 0.150 0.000 2.219 331 D HA -0.116 4.523 4.640 -0.003 0.000 0.205 331 D C 2.038 178.405 176.300 0.112 0.000 0.970 331 D CA 1.186 55.254 54.000 0.115 0.000 0.851 331 D CB -0.072 40.787 40.800 0.097 0.000 0.943 331 D HN 0.339 nan 8.370 nan 0.000 0.488 332 M N -0.323 119.353 119.600 0.126 0.000 2.236 332 M HA -0.036 4.442 4.480 -0.003 0.000 0.266 332 M C 1.742 178.100 176.300 0.097 0.000 1.070 332 M CA 0.725 56.075 55.300 0.083 0.000 1.137 332 M CB -0.729 31.904 32.600 0.056 0.000 1.378 332 M HN 0.201 nan 8.290 nan 0.000 0.426 333 W N 0.318 121.615 121.300 -0.005 0.000 2.335 333 W HA -0.219 4.439 4.660 -0.003 0.000 0.311 333 W C 1.905 178.439 176.519 0.025 0.000 1.213 333 W CA 2.020 59.356 57.345 -0.015 0.000 1.274 333 W CB -0.714 28.730 29.460 -0.026 0.000 1.148 333 W HN 0.198 nan 8.180 nan 0.000 0.498 334 S N 1.237 117.121 115.700 0.307 0.000 2.370 334 S HA -0.242 4.227 4.470 -0.003 0.000 0.226 334 S C 1.719 176.388 174.600 0.116 0.000 1.033 334 S CA 1.530 59.879 58.200 0.247 0.000 1.011 334 S CB -0.942 62.365 63.200 0.178 0.000 0.852 334 S HN 0.271 nan 8.310 nan 0.000 0.457 335 L N 2.278 123.541 121.223 0.067 0.000 1.990 335 L HA -0.066 4.272 4.340 -0.003 0.000 0.213 335 L C 2.331 179.248 176.870 0.077 0.000 1.072 335 L CA 2.253 57.137 54.840 0.073 0.000 0.755 335 L CB -1.437 40.682 42.059 0.099 0.000 0.889 335 L HN 0.304 nan 8.230 nan 0.000 0.432 336 G N -1.205 107.583 108.800 -0.020 0.000 2.476 336 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.218 336 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.218 336 G C 1.610 176.474 174.900 -0.060 0.000 1.164 336 G CA 1.189 46.231 45.100 -0.096 0.000 0.768 336 G HN 0.576 nan 8.290 nan 0.000 0.560 337 C N 0.117 119.369 119.300 -0.080 0.000 2.425 337 C HA 0.054 4.512 4.460 -0.003 0.000 0.277 337 C C 2.848 177.948 174.990 0.183 0.000 1.280 337 C CA 0.487 59.524 59.018 0.032 0.000 1.744 337 C CB -1.001 26.815 27.740 0.127 0.000 1.989 337 C HN 0.476 nan 8.230 nan 0.000 0.491 338 I N -0.062 120.632 120.570 0.205 0.000 2.202 338 I HA -0.169 3.999 4.170 -0.003 0.000 0.242 338 I C 2.329 178.539 176.117 0.156 0.000 1.091 338 I CA 1.157 62.565 61.300 0.178 0.000 1.368 338 I CB -0.378 37.658 38.000 0.060 0.000 1.058 338 I HN 0.179 nan 8.210 nan 0.000 0.410 339 L N 0.747 122.084 121.223 0.189 0.000 2.043 339 L HA -0.233 4.105 4.340 -0.003 0.000 0.212 339 L C 2.657 179.690 176.870 0.271 0.000 1.075 339 L CA 2.204 57.209 54.840 0.275 0.000 0.752 339 L CB -1.291 41.003 42.059 0.391 0.000 0.891 339 L HN 0.240 nan 8.230 nan 0.000 0.432 340 A N -1.006 121.957 122.820 0.239 0.000 1.877 340 A HA -0.275 4.043 4.320 -0.003 0.000 0.216 340 A C 2.354 180.004 177.584 0.109 0.000 1.186 340 A CA 1.822 53.985 52.037 0.211 0.000 0.620 340 A CB -0.619 18.471 19.000 0.149 0.000 0.822 340 A HN 0.505 nan 8.150 nan 0.000 0.443 341 E N -0.126 120.131 120.200 0.094 0.000 2.077 341 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 341 E C 1.918 178.460 176.600 -0.097 0.000 0.989 341 E CA 1.093 57.524 56.400 0.051 0.000 0.800 341 E CB -0.221 29.570 29.700 0.153 0.000 0.746 341 E HN 0.621 nan 8.360 nan 0.000 0.452 342 L N 0.354 121.514 121.223 -0.105 0.000 2.046 342 L HA -0.174 4.165 4.340 -0.003 0.000 0.208 342 L C 2.610 179.266 176.870 -0.356 0.000 1.077 342 L CA 0.552 55.190 54.840 -0.337 0.000 0.747 342 L CB -0.482 41.589 42.059 0.020 0.000 0.896 342 L HN 0.320 nan 8.230 nan 0.000 0.432 343 L N -0.007 121.148 121.223 -0.113 0.000 2.023 343 L HA -0.147 4.191 4.340 -0.003 0.000 0.205 343 L C 2.630 179.436 176.870 -0.105 0.000 1.073 343 L CA 2.598 57.384 54.840 -0.091 0.000 0.745 343 L CB -0.806 41.190 42.059 -0.105 0.000 0.900 343 L HN 0.384 nan 8.230 nan 0.000 0.435 344 T N -4.555 109.950 114.554 -0.082 0.000 3.044 344 T HA 0.375 4.724 4.350 -0.003 0.000 0.255 344 T C 1.522 176.130 174.700 -0.154 0.000 1.073 344 T CA 0.651 62.716 62.100 -0.058 0.000 1.125 344 T CB 0.270 69.150 68.868 0.021 0.000 0.908 344 T HN 0.629 nan 8.240 nan 0.000 0.480 345 G N 0.178 108.832 108.800 -0.243 0.000 2.307 345 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.210 345 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.210 345 G C -0.269 174.389 174.900 -0.403 0.000 1.005 345 G CA -0.194 44.654 45.100 -0.421 0.000 0.634 345 G HN 0.564 nan 8.290 nan 0.000 0.496 346 Y N 1.113 121.450 120.300 0.062 0.000 2.536 346 Y HA 0.633 5.181 4.550 -0.003 0.000 0.347 346 Y C -2.248 173.653 175.900 0.003 0.000 1.000 346 Y CA -2.790 55.337 58.100 0.046 0.000 1.051 346 Y CB 1.463 39.906 38.460 -0.028 0.000 1.259 346 Y HN -0.066 nan 8.280 nan 0.000 0.468 347 P HA -0.033 nan 4.420 nan 0.000 0.266 347 P C 0.654 177.890 177.300 -0.107 0.000 1.195 347 P CA -0.036 63.051 63.100 -0.022 0.000 0.768 347 P CB 0.842 32.388 31.700 -0.257 0.000 0.838 348 L N 3.843 125.009 121.223 -0.094 0.000 2.056 348 L HA -0.019 4.319 4.340 -0.003 0.000 0.207 348 L C 0.744 177.492 176.870 -0.204 0.000 1.078 348 L CA 1.906 56.675 54.840 -0.119 0.000 0.749 348 L CB -0.394 41.614 42.059 -0.086 0.000 0.901 348 L HN 0.311 nan 8.230 nan 0.000 0.433 349 L N 1.639 122.712 121.223 -0.251 0.000 2.457 349 L HA 0.347 4.685 4.340 -0.003 0.000 0.252 349 L C -2.227 174.378 176.870 -0.443 0.000 1.132 349 L CA -1.243 53.438 54.840 -0.266 0.000 0.938 349 L CB 1.010 42.983 42.059 -0.144 0.000 1.246 349 L HN -0.015 nan 8.230 nan 0.000 0.476 350 P HA 0.132 nan 4.420 nan 0.000 0.231 350 P C 0.456 177.466 177.300 -0.483 0.000 1.811 350 P CA 0.099 62.611 63.100 -0.980 0.000 1.051 350 P CB 0.633 31.905 31.700 -0.712 0.000 1.951 351 G N 1.913 110.580 108.800 -0.220 0.000 2.503 351 G HA2 0.180 4.138 3.960 -0.003 0.000 0.257 351 G HA3 0.180 4.138 3.960 -0.003 0.000 0.257 351 G C 0.673 175.630 174.900 0.095 0.000 1.214 351 G CA -0.486 44.589 45.100 -0.041 0.000 0.839 351 G HN 0.423 nan 8.290 nan 0.000 0.559 352 E N -0.544 119.676 120.200 0.034 0.000 2.476 352 E HA 0.196 4.545 4.350 -0.003 0.000 0.199 352 E C -0.360 176.264 176.600 0.039 0.000 1.021 352 E CA 0.224 56.655 56.400 0.052 0.000 0.907 352 E CB 0.225 29.935 29.700 0.016 0.000 0.974 352 E HN 0.542 nan 8.360 nan 0.000 0.489 353 D N -0.659 119.759 120.400 0.030 0.000 2.725 353 D HA -0.077 4.561 4.640 -0.003 0.000 0.292 353 D C 0.499 176.809 176.300 0.017 0.000 1.288 353 D CA -0.403 53.613 54.000 0.026 0.000 0.784 353 D CB 0.357 41.177 40.800 0.033 0.000 1.308 353 D HN -0.009 nan 8.370 nan 0.000 0.429 354 E N -0.118 120.096 120.200 0.023 0.000 2.085 354 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 354 E C 1.808 178.380 176.600 -0.047 0.000 0.994 354 E CA 1.353 57.747 56.400 -0.010 0.000 0.801 354 E CB -0.661 29.053 29.700 0.024 0.000 0.743 354 E HN 0.488 nan 8.360 nan 0.000 0.453 355 G N 1.321 110.165 108.800 0.073 0.000 2.421 355 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.216 355 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.216 355 G C 1.333 176.230 174.900 -0.004 0.000 1.171 355 G CA 1.010 46.183 45.100 0.121 0.000 0.775 355 G HN 0.388 nan 8.290 nan 0.000 0.543 356 D N -0.581 119.812 120.400 -0.012 0.000 2.219 356 D HA -0.072 4.566 4.640 -0.003 0.000 0.205 356 D C 2.352 178.579 176.300 -0.121 0.000 0.970 356 D CA 0.869 54.825 54.000 -0.075 0.000 0.851 356 D CB -0.112 40.660 40.800 -0.045 0.000 0.943 356 D HN 0.291 nan 8.370 nan 0.000 0.488 357 Q N -0.222 119.522 119.800 -0.093 0.000 2.046 357 Q HA -0.068 4.270 4.340 -0.003 0.000 0.200 357 Q C 1.963 177.881 176.000 -0.137 0.000 0.975 357 Q CA 1.032 56.775 55.803 -0.100 0.000 0.836 357 Q CB -0.545 28.151 28.738 -0.070 0.000 0.896 357 Q HN 0.373 nan 8.270 nan 0.000 0.428 358 L N 0.047 121.165 121.223 -0.175 0.000 2.083 358 L HA -0.084 4.255 4.340 -0.003 0.000 0.209 358 L C 2.092 178.893 176.870 -0.116 0.000 1.083 358 L CA 2.030 56.782 54.840 -0.146 0.000 0.752 358 L CB -0.949 40.933 42.059 -0.295 0.000 0.899 358 L HN 0.291 nan 8.230 nan 0.000 0.433 359 A N -1.605 121.063 122.820 -0.254 0.000 1.908 359 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 359 A C 2.362 179.615 177.584 -0.550 0.000 1.181 359 A CA 1.966 53.609 52.037 -0.657 0.000 0.627 359 A CB -1.423 17.130 19.000 -0.745 0.000 0.818 359 A HN 0.605 nan 8.150 nan 0.000 0.445 360 C N -1.153 117.960 119.300 -0.312 0.000 2.450 360 C HA 0.000 4.458 4.460 -0.003 0.000 0.279 360 C C 2.842 177.748 174.990 -0.141 0.000 1.335 360 C CA 1.120 60.001 59.018 -0.228 0.000 1.749 360 C CB -1.270 26.350 27.740 -0.200 0.000 1.963 360 C HN 0.643 nan 8.230 nan 0.000 0.501 361 M N 0.345 119.900 119.600 -0.075 0.000 2.117 361 M HA -0.102 4.377 4.480 -0.003 0.000 0.262 361 M C 1.971 178.372 176.300 0.168 0.000 1.065 361 M CA 1.928 57.223 55.300 -0.008 0.000 1.114 361 M CB -0.386 32.174 32.600 -0.066 0.000 1.361 361 M HN 0.328 nan 8.290 nan 0.000 0.408 362 I N -0.385 120.348 120.570 0.272 0.000 2.353 362 I HA -0.232 3.936 4.170 -0.003 0.000 0.248 362 I C 2.452 178.708 176.117 0.233 0.000 1.119 362 I CA 1.083 62.620 61.300 0.394 0.000 1.417 362 I CB -0.433 37.795 38.000 0.380 0.000 1.078 362 I HN 0.375 nan 8.210 nan 0.000 0.421 363 E N 1.019 121.270 120.200 0.086 0.000 2.118 363 E HA -0.269 4.079 4.350 -0.003 0.000 0.195 363 E C 2.121 178.705 176.600 -0.026 0.000 0.992 363 E CA 1.371 57.796 56.400 0.042 0.000 0.804 363 E CB 0.115 29.776 29.700 -0.066 0.000 0.741 363 E HN 0.339 nan 8.360 nan 0.000 0.458 364 L N -0.189 120.981 121.223 -0.089 0.000 2.221 364 L HA 0.092 4.430 4.340 -0.003 0.000 0.202 364 L C 1.756 178.556 176.870 -0.116 0.000 1.074 364 L CA 1.222 55.912 54.840 -0.250 0.000 0.795 364 L CB 0.126 41.936 42.059 -0.414 0.000 0.960 364 L HN 0.126 nan 8.230 nan 0.000 0.458 365 L N -0.601 120.668 121.223 0.078 0.000 2.590 365 L HA 0.491 4.829 4.340 -0.003 0.000 0.227 365 L C 0.946 178.087 176.870 0.451 0.000 1.099 365 L CA 0.169 55.163 54.840 0.258 0.000 0.872 365 L CB -0.360 41.790 42.059 0.152 0.000 1.088 365 L HN 0.414 nan 8.230 nan 0.000 0.479 366 G N 0.660 109.688 108.800 0.379 0.000 2.757 366 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.638 366 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.638 366 G C -0.588 174.470 174.900 0.264 0.000 1.344 366 G CA -0.740 44.533 45.100 0.289 0.000 0.855 366 G HN -0.084 nan 8.290 nan 0.000 0.537 367 M N 2.173 121.786 119.600 0.021 0.000 2.252 367 M HA 0.414 4.893 4.480 -0.003 0.000 0.333 367 M C -1.074 174.860 176.300 -0.610 0.000 1.111 367 M CA -1.026 54.134 55.300 -0.232 0.000 1.140 367 M CB 0.180 32.697 32.600 -0.138 0.000 1.538 367 M HN 0.580 nan 8.290 nan 0.000 0.448 371 K N 0.640 121.026 120.400 -0.024 0.000 2.296 371 K HA 0.097 4.415 4.320 -0.003 0.000 0.200 371 K C 1.732 178.330 176.600 -0.004 0.000 1.048 371 K CA 0.715 56.997 56.287 -0.009 0.000 0.966 371 K CB -0.062 32.437 32.500 -0.002 0.000 0.754 371 K HN -0.028 nan 8.250 nan 0.000 0.466 372 L N 0.812 122.028 121.223 -0.013 0.000 2.275 372 L HA 0.063 4.401 4.340 -0.003 0.000 0.215 372 L C 1.758 178.628 176.870 -0.000 0.000 1.119 372 L CA 1.267 56.106 54.840 -0.001 0.000 0.790 372 L CB -0.060 41.994 42.059 -0.009 0.000 0.919 372 L HN 0.234 nan 8.230 nan 0.000 0.443 373 L N -1.858 119.355 121.223 -0.017 0.000 2.202 373 L HA -0.025 4.314 4.340 -0.003 0.000 0.205 373 L C 1.957 178.836 176.870 0.014 0.000 1.083 373 L CA 0.300 55.141 54.840 0.001 0.000 0.790 373 L CB -0.498 41.550 42.059 -0.019 0.000 0.942 373 L HN 0.101 nan 8.230 nan 0.000 0.452 374 D N 1.152 121.554 120.400 0.004 0.000 2.097 374 D HA -0.160 4.478 4.640 -0.003 0.000 0.195 374 D C 1.943 178.252 176.300 0.015 0.000 0.989 374 D CA 1.523 55.527 54.000 0.007 0.000 0.827 374 D CB -0.146 40.655 40.800 0.001 0.000 0.966 374 D HN 0.253 nan 8.370 nan 0.000 0.456 375 A N -0.136 122.695 122.820 0.018 0.000 2.236 375 A HA 0.199 4.517 4.320 -0.003 0.000 0.214 375 A C 0.312 177.918 177.584 0.037 0.000 1.287 375 A CA 0.172 52.224 52.037 0.025 0.000 0.909 375 A CB -0.115 18.901 19.000 0.026 0.000 0.839 375 A HN 0.023 nan 8.150 nan 0.000 0.486 376 S N -1.103 114.622 115.700 0.042 0.000 2.557 376 S HA 0.206 4.674 4.470 -0.003 0.000 0.291 376 S C 0.876 175.512 174.600 0.060 0.000 1.116 376 S CA -0.702 57.535 58.200 0.061 0.000 0.992 376 S CB 1.965 65.211 63.200 0.076 0.000 1.028 376 S HN 0.256 nan 8.310 nan 0.000 0.484 377 K N 1.697 122.135 120.400 0.064 0.000 2.283 377 K HA 0.054 4.372 4.320 -0.003 0.000 0.202 377 K C 1.175 177.805 176.600 0.049 0.000 1.048 377 K CA 0.976 57.292 56.287 0.049 0.000 0.948 377 K CB -0.178 32.351 32.500 0.048 0.000 0.742 377 K HN 0.569 nan 8.250 nan 0.000 0.458 378 R N -1.050 119.504 120.500 0.090 0.000 2.508 378 R HA 0.381 4.719 4.340 -0.003 0.000 0.300 378 R C 2.092 178.465 176.300 0.122 0.000 0.970 378 R CA 0.464 56.614 56.100 0.083 0.000 1.102 378 R CB 0.375 30.779 30.300 0.174 0.000 1.246 378 R HN 0.218 nan 8.270 nan 0.000 0.539 379 A N 2.310 125.217 122.820 0.144 0.000 1.881 379 A HA -0.339 3.979 4.320 -0.003 0.000 0.219 379 A C 2.485 180.112 177.584 0.071 0.000 1.215 379 A CA 2.803 54.937 52.037 0.161 0.000 0.648 379 A CB -0.835 18.214 19.000 0.081 0.000 0.832 379 A HN 0.384 nan 8.150 nan 0.000 0.455 380 K N -0.403 119.989 120.400 -0.012 0.000 2.218 380 K HA -0.255 4.064 4.320 -0.003 0.000 0.205 380 K C 1.697 178.200 176.600 -0.163 0.000 1.046 380 K CA 2.232 58.481 56.287 -0.063 0.000 0.933 380 K CB -1.297 31.169 32.500 -0.057 0.000 0.728 380 K HN 0.660 nan 8.250 nan 0.000 0.454 381 N N -0.953 117.542 118.700 -0.342 0.000 2.205 381 N HA -0.029 4.709 4.740 -0.003 0.000 0.186 381 N C 1.032 176.102 175.510 -0.733 0.000 1.015 381 N CA 1.835 54.463 53.050 -0.703 0.000 0.862 381 N CB -0.114 37.586 38.487 -1.312 0.000 0.986 381 N HN 0.619 nan 8.380 nan 0.000 0.429 382 F N -1.949 118.014 119.950 0.021 0.000 2.819 382 F HA 0.449 4.974 4.527 -0.003 0.000 0.325 382 F C 0.726 176.543 175.800 0.029 0.000 1.041 382 F CA -0.408 57.615 58.000 0.039 0.000 1.184 382 F CB -0.059 38.973 39.000 0.054 0.000 1.019 382 F HN -0.198 nan 8.300 nan 0.000 0.590 383 V N 0.589 120.601 119.914 0.163 0.000 2.667 383 V HA 0.772 4.890 4.120 -0.003 0.000 0.308 383 V C 0.243 176.349 176.094 0.021 0.000 1.048 383 V CA -0.651 61.694 62.300 0.075 0.000 0.928 383 V CB 1.639 33.491 31.823 0.049 0.000 1.004 383 V HN 0.094 nan 8.190 nan 0.000 0.444 387 G N -1.652 107.131 108.800 -0.028 0.000 2.143 387 G HA2 0.105 4.064 3.960 -0.003 0.000 0.248 387 G HA3 0.105 4.064 3.960 -0.003 0.000 0.248 387 G C 0.563 175.440 174.900 -0.039 0.000 0.991 387 G CA 0.762 45.842 45.100 -0.034 0.000 0.689 387 G HN 2.168 nan 8.290 nan 0.000 0.522 388 Y N 0.746 121.023 120.300 -0.039 0.000 2.316 388 Y HA 0.737 5.285 4.550 -0.003 0.000 0.331 388 Y C -1.763 174.107 175.900 -0.049 0.000 1.083 388 Y CA -2.081 55.986 58.100 -0.055 0.000 1.206 388 Y CB 0.653 39.078 38.460 -0.058 0.000 1.195 388 Y HN 0.234 nan 8.280 nan 0.000 0.497 389 P HA 0.238 nan 4.420 nan 0.000 0.280 389 P C -0.233 177.012 177.300 -0.091 0.000 1.244 389 P CA -0.193 62.885 63.100 -0.036 0.000 0.784 389 P CB 1.436 33.112 31.700 -0.039 0.000 0.913 390 R N 2.200 122.721 120.500 0.036 0.000 2.235 390 R HA -0.094 4.245 4.340 -0.003 0.000 0.213 390 R C 2.037 178.367 176.300 0.049 0.000 1.059 390 R CA 1.207 57.322 56.100 0.026 0.000 0.997 390 R CB -0.782 29.554 30.300 0.060 0.000 0.884 390 R HN 0.610 nan 8.270 nan 0.000 0.462 391 Y N -0.370 119.965 120.300 0.059 0.000 2.483 391 Y HA -0.007 4.541 4.550 -0.004 0.000 0.291 391 Y C 0.743 176.657 175.900 0.024 0.000 1.143 391 Y CA -0.585 57.542 58.100 0.044 0.000 1.289 391 Y CB -0.298 38.190 38.460 0.047 0.000 0.983 391 Y HN -0.147 nan 8.280 nan 0.000 0.556 392 C N 1.703 120.675 119.300 -0.546 0.000 2.382 392 C HA 0.411 4.869 4.460 -0.003 0.000 0.363 392 C C 0.532 175.412 174.990 -0.182 0.000 1.213 392 C CA -0.479 58.273 59.018 -0.443 0.000 2.363 392 C CB 1.003 28.426 27.740 -0.529 0.000 2.397 392 C HN 0.433 nan 8.230 nan 0.000 0.573 393 T N 2.040 116.522 114.554 -0.119 0.000 2.771 393 T HA 0.315 4.664 4.350 -0.003 0.000 0.291 393 T C -0.232 174.424 174.700 -0.073 0.000 0.954 393 T CA -0.160 61.899 62.100 -0.070 0.000 1.045 393 T CB 0.767 69.611 68.868 -0.039 0.000 0.917 393 T HN 0.427 nan 8.240 nan 0.000 0.484 394 V N 5.565 125.443 119.914 -0.060 0.000 2.334 394 V HA 0.247 4.365 4.120 -0.003 0.000 0.267 394 V C 0.794 176.866 176.094 -0.037 0.000 1.040 394 V CA -0.732 61.537 62.300 -0.052 0.000 0.866 394 V CB 0.445 32.238 31.823 -0.049 0.000 1.019 394 V HN 1.071 nan 8.190 nan 0.000 0.468 395 T N 1.536 116.070 114.554 -0.033 0.000 2.780 395 T HA 0.438 4.787 4.350 -0.003 0.000 0.294 395 T C 0.210 174.897 174.700 -0.022 0.000 0.949 395 T CA -0.584 61.501 62.100 -0.024 0.000 1.074 395 T CB 0.866 69.722 68.868 -0.021 0.000 0.910 395 T HN 0.704 nan 8.240 nan 0.000 0.501 396 T N 2.809 117.351 114.554 -0.019 0.000 2.770 396 T HA 0.611 4.959 4.350 -0.003 0.000 0.297 396 T C -0.061 174.630 174.700 -0.014 0.000 0.997 396 T CA -0.939 61.150 62.100 -0.018 0.000 0.949 396 T CB 0.237 69.095 68.868 -0.017 0.000 0.941 396 T HN 0.555 nan 8.240 nan 0.000 0.457 397 L N 2.108 123.322 121.223 -0.014 0.000 2.358 397 L HA 0.786 5.124 4.340 -0.003 0.000 0.268 397 L C 0.809 177.674 176.870 -0.010 0.000 1.032 397 L CA -0.889 53.944 54.840 -0.011 0.000 0.805 397 L CB 1.605 43.657 42.059 -0.011 0.000 1.253 397 L HN 0.934 nan 8.230 nan 0.000 0.452 398 S N 1.103 116.798 115.700 -0.008 0.000 2.317 398 S HA 0.533 5.002 4.470 -0.003 0.000 0.144 398 S C -0.839 173.758 174.600 -0.006 0.000 1.660 398 S CA -0.468 57.728 58.200 -0.008 0.000 1.273 398 S CB 0.301 63.496 63.200 -0.007 0.000 1.330 398 S HN 0.606 nan 8.310 nan 0.000 0.395 399 D N -0.298 120.099 120.400 -0.006 0.000 2.812 399 D HA 0.661 5.300 4.640 -0.003 0.000 0.210 399 D C 0.198 176.494 176.300 -0.006 0.000 1.260 399 D CA 1.005 55.001 54.000 -0.007 0.000 0.817 399 D CB 1.066 41.862 40.800 -0.007 0.000 1.694 399 D HN 0.794 nan 8.370 nan 0.000 0.530 400 G N 1.071 109.867 108.800 -0.007 0.000 2.534 400 G HA2 0.147 4.106 3.960 -0.003 0.000 0.142 400 G HA3 0.147 4.106 3.960 -0.003 0.000 0.142 400 G C 0.030 174.925 174.900 -0.009 0.000 1.178 400 G CA 0.333 45.428 45.100 -0.009 0.000 1.037 400 G HN 0.490 nan 8.290 nan 0.000 0.474 401 S N -1.478 114.215 115.700 -0.011 0.000 2.438 401 S HA 0.363 4.831 4.470 -0.003 0.000 0.220 401 S C 0.932 175.523 174.600 -0.016 0.000 1.045 401 S CA 1.331 59.524 58.200 -0.013 0.000 0.940 401 S CB -0.241 62.952 63.200 -0.013 0.000 0.863 401 S HN 1.058 nan 8.310 nan 0.000 0.539 402 V N 2.613 122.516 119.914 -0.018 0.000 2.481 402 V HA 0.635 4.754 4.120 -0.003 0.000 0.286 402 V C -0.635 175.445 176.094 -0.023 0.000 1.042 402 V CA -0.727 61.559 62.300 -0.023 0.000 0.928 402 V CB 1.361 33.167 31.823 -0.028 0.000 0.986 402 V HN 0.184 nan 8.190 nan 0.000 0.462 403 V N 5.479 125.377 119.914 -0.026 0.000 2.487 403 V HA 0.472 4.590 4.120 -0.003 0.000 0.298 403 V C -0.327 175.745 176.094 -0.037 0.000 1.028 403 V CA -0.505 61.780 62.300 -0.026 0.000 0.860 403 V CB 1.678 33.489 31.823 -0.020 0.000 0.991 403 V HN 0.702 nan 8.190 nan 0.000 0.427 404 L N 4.186 125.382 121.223 -0.044 0.000 2.272 404 L HA 0.494 4.833 4.340 -0.003 0.000 0.289 404 L C 0.683 177.520 176.870 -0.054 0.000 1.032 404 L CA -0.117 54.683 54.840 -0.067 0.000 0.810 404 L CB 1.096 43.100 42.059 -0.092 0.000 1.205 404 L HN 0.649 nan 8.230 nan 0.000 0.422 405 N N 1.505 120.173 118.700 -0.054 0.000 2.368 405 N HA 0.243 4.981 4.740 -0.003 0.000 0.178 405 N C 0.404 175.901 175.510 -0.021 0.000 1.076 405 N CA 0.382 53.414 53.050 -0.031 0.000 0.889 405 N CB 0.694 39.167 38.487 -0.023 0.000 1.040 405 N HN 0.795 nan 8.380 nan 0.000 0.463 406 G N -0.879 107.893 108.800 -0.046 0.000 2.712 406 G HA2 0.287 4.245 3.960 -0.003 0.000 0.686 406 G HA3 0.287 4.245 3.960 -0.003 0.000 0.686 406 G C -0.453 174.469 174.900 0.037 0.000 1.181 406 G CA -0.665 44.443 45.100 0.013 0.000 0.762 406 G HN 0.428 nan 8.290 nan 0.000 0.641 407 G N 0.062 108.931 108.800 0.114 0.000 2.695 407 G HA2 0.768 4.727 3.960 -0.003 0.000 0.290 407 G HA3 0.768 4.727 3.960 -0.003 0.000 0.290 407 G C -0.668 174.305 174.900 0.122 0.000 1.410 407 G CA -0.973 44.183 45.100 0.095 0.000 0.844 407 G HN 0.673 nan 8.290 nan 0.000 0.478 408 R N 0.696 121.241 120.500 0.076 0.000 2.265 408 R HA 0.458 4.797 4.340 -0.003 0.000 0.319 408 R C 1.008 177.339 176.300 0.053 0.000 1.006 408 R CA -0.287 55.844 56.100 0.051 0.000 0.880 408 R CB 1.499 31.815 30.300 0.027 0.000 1.077 408 R HN 0.739 nan 8.270 nan 0.000 0.454 409 S N 1.739 117.458 115.700 0.031 0.000 2.572 409 S HA -0.065 4.404 4.470 -0.003 0.000 0.262 409 S C 1.271 175.881 174.600 0.018 0.000 1.375 409 S CA -0.325 57.887 58.200 0.019 0.000 0.996 409 S CB 0.902 64.096 63.200 -0.011 0.000 0.892 409 S HN 0.700 nan 8.310 nan 0.000 0.562 410 R N 1.464 121.974 120.500 0.018 0.000 2.096 410 R HA -0.077 4.261 4.340 -0.003 0.000 0.235 410 R C 2.546 178.849 176.300 0.006 0.000 1.127 410 R CA 2.110 58.220 56.100 0.015 0.000 0.968 410 R CB -0.816 29.494 30.300 0.018 0.000 0.861 410 R HN 0.897 nan 8.270 nan 0.000 0.440 411 R N -1.003 119.497 120.500 -0.000 0.000 2.237 411 R HA 0.035 4.374 4.340 -0.003 0.000 0.219 411 R C 0.576 176.870 176.300 -0.009 0.000 1.080 411 R CA 1.424 57.520 56.100 -0.007 0.000 0.995 411 R CB -0.082 30.210 30.300 -0.014 0.000 0.875 411 R HN 0.301 nan 8.270 nan 0.000 0.462 412 G N 0.888 109.684 108.800 -0.007 0.000 2.143 412 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.175 412 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.175 412 G C -0.508 174.384 174.900 -0.013 0.000 1.004 412 G CA -0.019 45.077 45.100 -0.007 0.000 0.671 412 G HN 0.396 nan 8.290 nan 0.000 0.512 413 K N 0.820 121.209 120.400 -0.019 0.000 2.248 413 K HA 0.681 4.999 4.320 -0.003 0.000 0.281 413 K C 0.408 176.997 176.600 -0.018 0.000 1.054 413 K CA -0.889 55.380 56.287 -0.030 0.000 0.903 413 K CB 0.670 33.140 32.500 -0.051 0.000 1.077 413 K HN 0.174 nan 8.250 nan 0.000 0.474 414 L N 5.039 126.254 121.223 -0.013 0.000 2.462 414 L HA 0.228 4.566 4.340 -0.003 0.000 0.272 414 L C -0.439 176.433 176.870 0.002 0.000 1.166 414 L CA 0.754 55.599 54.840 0.007 0.000 0.880 414 L CB 0.209 42.271 42.059 0.004 0.000 1.142 414 L HN 0.586 nan 8.230 nan 0.000 0.473 415 R N 4.362 124.888 120.500 0.044 0.000 2.343 415 R HA 0.476 4.814 4.340 -0.003 0.000 0.320 415 R C 0.113 176.509 176.300 0.159 0.000 0.956 415 R CA -0.440 55.681 56.100 0.036 0.000 0.836 415 R CB 1.173 31.431 30.300 -0.070 0.000 1.151 415 R HN 0.845 nan 8.270 nan 0.000 0.450 416 G N 3.730 112.588 108.800 0.096 0.000 2.667 416 G HA2 0.233 4.191 3.960 -0.003 0.000 0.250 416 G HA3 0.233 4.191 3.960 -0.003 0.000 0.250 416 G C -2.137 172.890 174.900 0.211 0.000 1.212 416 G CA -0.689 44.476 45.100 0.108 0.000 0.874 416 G HN 0.273 nan 8.290 nan 0.000 0.561 417 P HA 0.173 nan 4.420 nan 0.000 0.272 417 P C -2.581 174.805 177.300 0.143 0.000 1.254 417 P CA -1.279 61.875 63.100 0.090 0.000 0.795 417 P CB -0.499 31.208 31.700 0.011 0.000 1.022 418 P HA -0.091 nan 4.420 nan 0.000 0.261 418 P C 0.294 177.653 177.300 0.098 0.000 1.165 418 P CA 0.995 64.179 63.100 0.141 0.000 0.759 418 P CB -0.384 31.369 31.700 0.089 0.000 0.772 419 E N 1.377 121.637 120.200 0.100 0.000 2.440 419 E HA -0.304 4.045 4.350 -0.003 0.000 0.246 419 E C 0.619 177.236 176.600 0.028 0.000 1.165 419 E CA 0.745 57.184 56.400 0.064 0.000 0.726 419 E CB -1.154 28.603 29.700 0.095 0.000 1.271 419 E HN 0.375 nan 8.360 nan 0.000 0.397 420 S N -0.440 115.270 115.700 0.016 0.000 2.503 420 S HA 0.034 4.503 4.470 -0.003 0.000 0.217 420 S C 0.793 175.372 174.600 -0.035 0.000 0.999 420 S CA 0.117 58.319 58.200 0.004 0.000 0.914 420 S CB 0.233 63.447 63.200 0.024 0.000 0.782 420 S HN 0.357 nan 8.310 nan 0.000 0.520 421 R N 1.874 122.323 120.500 -0.085 0.000 2.229 421 R HA 0.292 4.630 4.340 -0.003 0.000 0.332 421 R C -1.043 175.133 176.300 -0.206 0.000 0.989 421 R CA -0.309 55.706 56.100 -0.143 0.000 0.842 421 R CB 0.623 30.808 30.300 -0.192 0.000 1.119 421 R HN 0.363 nan 8.270 nan 0.000 0.456 422 E N 3.026 123.150 120.200 -0.126 0.000 2.360 422 E HA -0.072 4.277 4.350 -0.003 0.000 0.269 422 E C 0.069 176.603 176.600 -0.110 0.000 1.022 422 E CA -0.072 56.284 56.400 -0.073 0.000 0.887 422 E CB 0.689 30.396 29.700 0.012 0.000 0.990 422 E HN 0.638 nan 8.360 nan 0.000 0.426 423 W N 2.285 123.576 121.300 -0.015 0.000 2.342 423 W HA -0.153 4.506 4.660 -0.002 0.000 0.297 423 W C 2.303 178.814 176.519 -0.012 0.000 1.213 423 W CA 1.142 58.473 57.345 -0.024 0.000 1.251 423 W CB -0.394 29.047 29.460 -0.033 0.000 1.136 423 W HN 0.797 nan 8.180 nan 0.000 0.526 424 G N 0.201 109.135 108.800 0.223 0.000 2.505 424 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.220 424 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.220 424 G C 1.188 176.139 174.900 0.085 0.000 1.145 424 G CA 1.687 46.865 45.100 0.129 0.000 0.761 424 G HN 0.389 nan 8.290 nan 0.000 0.571 425 N N 0.414 119.141 118.700 0.044 0.000 2.250 425 N HA 0.143 4.881 4.740 -0.003 0.000 0.181 425 N C 2.524 178.034 175.510 0.001 0.000 1.017 425 N CA 0.679 53.734 53.050 0.009 0.000 0.866 425 N CB -0.122 38.351 38.487 -0.024 0.000 0.985 425 N HN 0.335 nan 8.380 nan 0.000 0.429 426 A N 0.741 123.544 122.820 -0.028 0.000 1.972 426 A HA -0.027 4.291 4.320 -0.003 0.000 0.219 426 A C 1.618 179.234 177.584 0.053 0.000 1.169 426 A CA 1.020 53.025 52.037 -0.052 0.000 0.635 426 A CB -0.341 18.530 19.000 -0.215 0.000 0.810 426 A HN 0.221 nan 8.150 nan 0.000 0.446 427 L N -0.672 120.629 121.223 0.129 0.000 2.791 427 L HA 0.034 4.372 4.340 -0.003 0.000 0.239 427 L C 0.302 177.229 176.870 0.094 0.000 1.203 427 L CA -0.187 54.741 54.840 0.147 0.000 1.002 427 L CB 0.012 42.206 42.059 0.225 0.000 1.295 427 L HN 0.196 nan 8.230 nan 0.000 0.504 428 K N 0.046 120.488 120.400 0.070 0.000 3.077 428 K HA -0.209 4.109 4.320 -0.003 0.000 0.264 428 K C 1.005 177.633 176.600 0.047 0.000 1.008 428 K CA 0.702 57.022 56.287 0.053 0.000 0.740 428 K CB -2.670 29.862 32.500 0.053 0.000 1.273 428 K HN 0.938 nan 8.250 nan 0.000 0.477 429 G N -1.726 107.106 108.800 0.054 0.000 2.272 429 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.280 429 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.280 429 G C 0.363 175.288 174.900 0.043 0.000 1.067 429 G CA 0.141 45.269 45.100 0.047 0.000 0.902 429 G HN 1.478 nan 8.290 nan 0.000 0.500 430 C N 0.306 119.639 119.300 0.055 0.000 2.415 430 C HA 0.666 5.124 4.460 -0.003 0.000 0.369 430 C C 1.034 176.055 174.990 0.052 0.000 1.279 430 C CA -0.186 58.858 59.018 0.043 0.000 1.886 430 C CB 0.444 28.210 27.740 0.044 0.000 2.468 430 C HN 0.437 nan 8.230 nan 0.000 0.553 431 D N 1.711 122.132 120.400 0.034 0.000 2.398 431 D HA 0.132 4.771 4.640 -0.003 0.000 0.210 431 D C 0.143 176.461 176.300 0.029 0.000 1.094 431 D CA 0.362 54.382 54.000 0.032 0.000 0.839 431 D CB -0.053 40.763 40.800 0.026 0.000 0.963 431 D HN 0.719 nan 8.370 nan 0.000 0.506 432 D N 1.762 122.182 120.400 0.033 0.000 2.346 432 D HA 0.014 4.652 4.640 -0.003 0.000 0.260 432 D C -1.460 174.857 176.300 0.029 0.000 1.252 432 D CA -1.392 52.632 54.000 0.041 0.000 0.895 432 D CB 1.869 42.696 40.800 0.044 0.000 1.097 432 D HN 0.014 nan 8.370 nan 0.000 0.489 433 P HA -0.008 nan 4.420 nan 0.000 0.227 433 P C 1.855 179.157 177.300 0.002 0.000 1.161 433 P CA 0.178 63.273 63.100 -0.008 0.000 0.788 433 P CB 0.560 32.262 31.700 0.003 0.000 0.822 434 L N -1.758 119.507 121.223 0.068 0.000 2.083 434 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 434 L C 2.563 179.415 176.870 -0.030 0.000 1.083 434 L CA 1.391 56.330 54.840 0.164 0.000 0.752 434 L CB -0.845 41.411 42.059 0.328 0.000 0.899 434 L HN -0.075 nan 8.230 nan 0.000 0.433 435 F N 0.466 120.132 119.950 -0.474 0.000 2.149 435 F HA -0.175 4.350 4.527 -0.004 0.000 0.294 435 F C 2.224 177.688 175.800 -0.560 0.000 1.095 435 F CA 1.047 58.465 58.000 -0.970 0.000 1.276 435 F CB -0.224 38.145 39.000 -1.050 0.000 1.023 435 F HN -0.115 nan 8.300 nan 0.000 0.480 436 L N 1.011 121.955 121.223 -0.466 0.000 2.013 436 L HA -0.268 4.070 4.340 -0.003 0.000 0.212 436 L C 2.257 178.778 176.870 -0.581 0.000 1.073 436 L CA 2.546 57.047 54.840 -0.565 0.000 0.753 436 L CB -1.296 40.542 42.059 -0.368 0.000 0.890 436 L HN 0.387 nan 8.230 nan 0.000 0.432 437 D N -1.313 118.881 120.400 -0.343 0.000 2.084 437 D HA -0.291 4.347 4.640 -0.003 0.000 0.194 437 D C 2.212 178.342 176.300 -0.284 0.000 0.990 437 D CA 1.494 55.361 54.000 -0.221 0.000 0.826 437 D CB -0.246 40.561 40.800 0.011 0.000 0.971 437 D HN 0.404 nan 8.370 nan 0.000 0.453 438 F N 0.920 120.525 119.950 -0.575 0.000 2.111 438 F HA -0.276 4.249 4.527 -0.003 0.000 0.300 438 F C 2.194 177.603 175.800 -0.652 0.000 1.088 438 F CA 1.309 58.815 58.000 -0.824 0.000 1.243 438 F CB -0.285 38.188 39.000 -0.879 0.000 0.996 438 F HN 0.047 nan 8.300 nan 0.000 0.483 439 L N 0.552 121.412 121.223 -0.605 0.000 2.095 439 L HA -0.098 4.241 4.340 -0.003 0.000 0.204 439 L C 2.239 178.789 176.870 -0.534 0.000 1.080 439 L CA 1.626 56.104 54.840 -0.603 0.000 0.759 439 L CB -0.819 40.746 42.059 -0.823 0.000 0.914 439 L HN -0.005 nan 8.230 nan 0.000 0.439 440 K N -0.745 119.310 120.400 -0.575 0.000 2.103 440 K HA -0.199 4.119 4.320 -0.003 0.000 0.207 440 K C 1.950 178.369 176.600 -0.300 0.000 1.048 440 K CA 1.485 57.510 56.287 -0.438 0.000 0.930 440 K CB -0.249 31.991 32.500 -0.434 0.000 0.716 440 K HN 0.536 nan 8.250 nan 0.000 0.444 441 Q N 0.184 119.790 119.800 -0.324 0.000 2.167 441 Q HA -0.111 4.228 4.340 -0.003 0.000 0.202 441 Q C 2.318 178.151 176.000 -0.279 0.000 0.970 441 Q CA 1.131 56.777 55.803 -0.261 0.000 0.855 441 Q CB -0.176 28.403 28.738 -0.265 0.000 0.911 441 Q HN 0.371 nan 8.270 nan 0.000 0.438 442 C N 0.259 119.324 119.300 -0.391 0.000 2.446 442 C HA -0.016 4.443 4.460 -0.003 0.000 0.279 442 C C 1.927 176.722 174.990 -0.325 0.000 1.366 442 C CA 0.415 59.233 59.018 -0.333 0.000 1.763 442 C CB -0.521 27.003 27.740 -0.361 0.000 1.929 442 C HN 0.403 nan 8.230 nan 0.000 0.509 443 L N 0.522 121.492 121.223 -0.422 0.000 2.872 443 L HA 0.185 4.523 4.340 -0.003 0.000 0.245 443 L C 0.264 177.033 176.870 -0.170 0.000 1.211 443 L CA -0.009 54.434 54.840 -0.663 0.000 1.013 443 L CB -0.424 41.173 42.059 -0.770 0.000 1.326 443 L HN 0.275 nan 8.230 nan 0.000 0.525 444 E N 0.073 120.271 120.200 -0.005 0.000 2.465 444 E HA -0.122 4.227 4.350 -0.003 0.000 0.260 444 E C 0.276 177.048 176.600 0.288 0.000 0.980 444 E CA 0.339 56.818 56.400 0.131 0.000 0.927 444 E CB 0.704 30.470 29.700 0.111 0.000 0.934 444 E HN 0.268 nan 8.360 nan 0.000 0.459 445 W N 1.701 123.146 121.300 0.242 0.000 2.335 445 W HA -0.193 4.465 4.660 -0.004 0.000 0.311 445 W C 1.065 177.648 176.519 0.107 0.000 1.213 445 W CA 0.776 58.227 57.345 0.176 0.000 1.274 445 W CB 0.021 29.549 29.460 0.113 0.000 1.148 445 W HN 0.495 nan 8.180 nan 0.000 0.498 446 D N 0.054 120.664 120.400 0.349 0.000 2.325 446 D HA 0.039 4.677 4.640 -0.003 0.000 0.251 446 D C -1.123 175.282 176.300 0.175 0.000 1.196 446 D CA -1.707 52.422 54.000 0.216 0.000 0.866 446 D CB 1.272 42.168 40.800 0.160 0.000 1.101 446 D HN -0.192 nan 8.370 nan 0.000 0.476 447 P HA -0.163 nan 4.420 nan 0.000 0.220 447 P C 0.911 178.280 177.300 0.116 0.000 1.148 447 P CA 0.749 63.932 63.100 0.138 0.000 0.803 447 P CB 0.162 31.937 31.700 0.126 0.000 0.782 448 A N -0.204 122.677 122.820 0.103 0.000 2.014 448 A HA -0.030 4.289 4.320 -0.003 0.000 0.218 448 A C 2.257 179.887 177.584 0.077 0.000 1.163 448 A CA 1.286 53.375 52.037 0.087 0.000 0.652 448 A CB -1.245 17.800 19.000 0.075 0.000 0.808 448 A HN 0.114 nan 8.150 nan 0.000 0.449 449 V N -0.411 119.553 119.914 0.083 0.000 3.174 449 V HA 0.048 4.166 4.120 -0.003 0.000 0.254 449 V C 1.349 177.475 176.094 0.053 0.000 1.120 449 V CA 0.304 62.645 62.300 0.068 0.000 1.114 449 V CB -0.713 31.158 31.823 0.080 0.000 0.756 449 V HN 0.529 nan 8.190 nan 0.000 0.467 450 R N 1.040 121.582 120.500 0.070 0.000 2.585 450 R HA 0.099 4.437 4.340 -0.003 0.000 0.275 450 R C 0.329 176.629 176.300 0.000 0.000 1.018 450 R CA -0.115 56.012 56.100 0.045 0.000 1.072 450 R CB 0.250 30.608 30.300 0.097 0.000 0.953 450 R HN 0.323 nan 8.270 nan 0.000 0.419 451 M N 3.333 122.895 119.600 -0.063 0.000 2.250 451 M HA -0.023 4.456 4.480 -0.003 0.000 0.337 451 M C 0.042 176.289 176.300 -0.088 0.000 1.161 451 M CA 0.660 55.901 55.300 -0.099 0.000 1.088 451 M CB 0.677 33.152 32.600 -0.209 0.000 1.639 451 M HN 0.802 nan 8.290 nan 0.000 0.447 452 T N 1.860 116.358 114.554 -0.094 0.000 2.912 452 T HA 0.477 4.825 4.350 -0.003 0.000 0.280 452 T C -2.251 172.356 174.700 -0.156 0.000 0.989 452 T CA -1.707 60.298 62.100 -0.158 0.000 0.995 452 T CB 0.996 69.723 68.868 -0.236 0.000 1.077 452 T HN 0.460 nan 8.240 nan 0.000 0.531 453 P HA -0.038 nan 4.420 nan 0.000 0.214 453 P C 1.860 179.119 177.300 -0.069 0.000 1.163 453 P CA 1.643 64.683 63.100 -0.100 0.000 0.889 453 P CB -0.532 31.110 31.700 -0.097 0.000 0.790 454 G N -0.388 108.348 108.800 -0.106 0.000 2.440 454 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.218 454 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.218 454 G C 1.528 176.428 174.900 -0.001 0.000 1.154 454 G CA 0.759 45.839 45.100 -0.035 0.000 0.767 454 G HN 0.335 nan 8.290 nan 0.000 0.552 455 Q N 0.212 120.003 119.800 -0.015 0.000 2.079 455 Q HA 0.019 4.357 4.340 -0.003 0.000 0.200 455 Q C 3.057 179.103 176.000 0.077 0.000 0.974 455 Q CA 1.119 56.935 55.803 0.020 0.000 0.840 455 Q CB -0.310 28.425 28.738 -0.005 0.000 0.898 455 Q HN 0.467 nan 8.270 nan 0.000 0.430 456 A N 1.290 124.141 122.820 0.052 0.000 1.892 456 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 456 A C 2.081 179.849 177.584 0.306 0.000 1.188 456 A CA 1.338 53.474 52.037 0.165 0.000 0.631 456 A CB -0.831 18.250 19.000 0.134 0.000 0.822 456 A HN 0.318 nan 8.150 nan 0.000 0.447 457 L N -1.633 119.683 121.223 0.155 0.000 2.191 457 L HA -0.113 4.225 4.340 -0.003 0.000 0.212 457 L C 2.454 179.403 176.870 0.132 0.000 1.103 457 L CA 1.081 55.983 54.840 0.103 0.000 0.769 457 L CB -0.274 41.793 42.059 0.013 0.000 0.908 457 L HN 0.341 nan 8.230 nan 0.000 0.438 458 R N -1.936 118.647 120.500 0.139 0.000 2.359 458 R HA 0.065 4.403 4.340 -0.003 0.000 0.231 458 R C 0.465 176.859 176.300 0.157 0.000 0.913 458 R CA -0.221 55.949 56.100 0.116 0.000 1.075 458 R CB 0.062 30.403 30.300 0.069 0.000 1.087 458 R HN 0.229 nan 8.270 nan 0.000 0.515 459 H N 1.508 120.682 119.070 0.173 0.000 2.732 459 H HA 0.054 4.608 4.556 -0.003 0.000 0.351 459 H C -1.724 173.740 175.328 0.226 0.000 1.090 459 H CA -1.677 54.507 56.048 0.227 0.000 1.431 459 H CB 1.663 31.669 29.762 0.406 0.000 1.447 459 H HN -0.176 nan 8.280 nan 0.000 0.582 460 P HA -0.198 nan 4.420 nan 0.000 0.217 460 P C 1.405 178.915 177.300 0.351 0.000 1.148 460 P CA 1.297 64.477 63.100 0.132 0.000 0.834 460 P CB -0.170 31.535 31.700 0.008 0.000 0.783 461 W N 0.129 121.699 121.300 0.451 0.000 2.358 461 W HA -0.108 4.551 4.660 -0.002 0.000 0.303 461 W C 1.800 178.390 176.519 0.118 0.000 1.208 461 W CA 1.478 58.969 57.345 0.243 0.000 1.274 461 W CB -0.827 28.730 29.460 0.161 0.000 1.138 461 W HN -0.156 nan 8.180 nan 0.000 0.515 462 L N -0.019 121.258 121.223 0.090 0.000 2.463 462 L HA 0.103 4.441 4.340 -0.003 0.000 0.219 462 L C 1.376 178.245 176.870 -0.000 0.000 1.088 462 L CA 0.084 54.851 54.840 -0.123 0.000 0.849 462 L CB -0.769 41.277 42.059 -0.023 0.000 1.012 462 L HN -0.446 nan 8.230 nan 0.000 0.468 463 R N 1.879 122.424 120.500 0.076 0.000 2.480 463 R HA 0.389 4.728 4.340 -0.003 0.000 0.303 463 R C -0.125 176.182 176.300 0.012 0.000 0.985 463 R CA 0.572 56.708 56.100 0.059 0.000 1.051 463 R CB -0.310 30.029 30.300 0.065 0.000 0.935 463 R HN 0.366 nan 8.270 nan 0.000 0.410 464 R N 2.246 122.748 120.500 0.002 0.000 2.422 464 R HA 0.598 4.936 4.340 -0.003 0.000 0.307 464 R C 0.315 176.610 176.300 -0.008 0.000 1.004 464 R CA -0.101 55.985 56.100 -0.024 0.000 0.882 464 R CB 0.668 30.927 30.300 -0.070 0.000 1.164 464 R HN 1.117 nan 8.270 nan 0.000 0.489 465 R N 2.990 123.488 120.500 -0.004 0.000 2.272 465 R HA 0.610 4.948 4.340 -0.003 0.000 0.334 465 R C -0.040 176.255 176.300 -0.009 0.000 1.117 465 R CA -0.205 55.895 56.100 -0.001 0.000 0.966 465 R CB -0.390 29.912 30.300 0.003 0.000 1.049 465 R HN 0.671 nan 8.270 nan 0.000 0.477 466 L N 3.403 124.620 121.223 -0.011 0.000 2.357 466 L HA 0.462 4.800 4.340 -0.003 0.000 0.273 466 L C -1.611 175.252 176.870 -0.011 0.000 1.080 466 L CA -2.052 52.777 54.840 -0.017 0.000 0.803 466 L CB 1.543 43.588 42.059 -0.024 0.000 1.174 466 L HN 0.521 nan 8.230 nan 0.000 0.443 467 P HA 0.293 nan 4.420 nan 0.000 0.269 467 P C -0.556 176.740 177.300 -0.007 0.000 1.215 467 P CA -0.148 62.947 63.100 -0.008 0.000 0.780 467 P CB 0.464 32.158 31.700 -0.010 0.000 0.898 468 K N 1.763 122.161 120.400 -0.003 0.000 2.328 468 K HA 0.473 4.792 4.320 -0.003 0.000 0.246 468 K C -2.180 174.419 176.600 -0.002 0.000 0.955 468 K CA -1.404 54.882 56.287 -0.002 0.000 0.817 468 K CB -0.292 32.209 32.500 0.002 0.000 1.208 468 K HN 0.255 nan 8.250 nan 0.000 0.432 469 P HA -0.045 nan 4.420 nan 0.000 0.227 469 P C -1.683 175.616 177.300 -0.001 0.000 1.145 469 P CA 0.752 63.851 63.100 -0.002 0.000 0.769 469 P CB -0.472 31.228 31.700 -0.001 0.000 0.769 470 P HA 0.000 nan 4.420 nan 0.000 0.216 470 P CA 0.000 63.100 63.100 0.000 0.000 0.800 470 P CB 0.000 31.701 31.700 0.001 0.000 0.726