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 1kbj_1_A DATA FIRST_RESID 100 DATA SEQUENCE GETKEDIARK EQLKSLLPPL DNIINLYDFE YLASQTLTKQ AWAYYSSGAN DATA SEQUENCE DEVTHRENHN AYHRIFFKPK ILVDVRKVDI STDMLGSHVD VPFYVSATAL DATA SEQUENCE CKLGNPLEGE KDVARGCGQG VTKVPQMIST LASCSPEEII EAAPSDKQIQ DATA SEQUENCE WYQLYVNSDR KITDDLVKNV EKLGVKALFV TVDAPSLGQR EKDMKLKFSX DATA SEQUENCE XXXXXXXXXX XXXXXXXXAS RALSKFIDPS LTWKDIEELK KKTKLPIVIK DATA SEQUENCE GVQRTEDVIK AAEIGVSGVV LSNHGGRQLD FSRAPIEVLA ETMPILEQRN DATA SEQUENCE LKDKLEVFVD GGVRRGTDVL KALCLGAKGV GLGRPFLYAN SCYGRNGVEK DATA SEQUENCE AIEILRDEIE MSMRLLGVTS IAELKPDLLD LSTLKARTVG VPNDVLYNEV DATA SEQUENCE YEGPTLTEFE DA 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 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 100 G C 0.000 174.899 174.900 -0.002 0.000 0.946 100 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 101 E N 2.109 122.305 120.200 -0.008 0.000 2.129 101 E HA 0.513 4.865 4.350 0.003 0.000 0.283 101 E C 0.939 177.534 176.600 -0.009 0.000 1.080 101 E CA 0.181 56.575 56.400 -0.009 0.000 0.867 101 E CB 0.555 30.246 29.700 -0.015 0.000 1.056 101 E HN 0.649 nan 8.360 nan 0.000 0.404 102 T N 1.466 116.015 114.554 -0.007 0.000 2.732 102 T HA 0.176 4.528 4.350 0.003 0.000 0.287 102 T C 1.087 175.781 174.700 -0.010 0.000 0.993 102 T CA -0.266 61.830 62.100 -0.007 0.000 0.966 102 T CB 0.816 69.681 68.868 -0.004 0.000 1.047 102 T HN 0.470 nan 8.240 nan 0.000 0.527 103 K N 0.357 120.752 120.400 -0.009 0.000 2.062 103 K HA -0.064 4.258 4.320 0.003 0.000 0.205 103 K C 2.472 179.064 176.600 -0.013 0.000 1.051 103 K CA 1.267 57.547 56.287 -0.011 0.000 0.941 103 K CB -0.047 32.448 32.500 -0.009 0.000 0.719 103 K HN 0.770 nan 8.250 nan 0.000 0.440 104 E N 1.308 121.501 120.200 -0.012 0.000 2.150 104 E HA -0.198 4.154 4.350 0.003 0.000 0.193 104 E C 1.044 177.632 176.600 -0.021 0.000 0.985 104 E CA 1.170 57.561 56.400 -0.015 0.000 0.814 104 E CB -0.235 29.458 29.700 -0.012 0.000 0.752 104 E HN 0.191 nan 8.360 nan 0.000 0.466 105 D N 1.502 121.890 120.400 -0.020 0.000 2.078 105 D HA -0.048 4.594 4.640 0.003 0.000 0.193 105 D C 2.266 178.546 176.300 -0.032 0.000 0.990 105 D CA 1.049 55.033 54.000 -0.027 0.000 0.827 105 D CB -0.337 40.449 40.800 -0.022 0.000 0.975 105 D HN 0.196 nan 8.370 nan 0.000 0.451 106 I N 1.111 121.665 120.570 -0.026 0.000 2.163 106 I HA -0.312 3.859 4.170 0.003 0.000 0.243 106 I C 2.451 178.551 176.117 -0.029 0.000 1.085 106 I CA 1.258 62.542 61.300 -0.027 0.000 1.347 106 I CB -0.260 37.727 38.000 -0.021 0.000 1.044 106 I HN -0.058 nan 8.210 nan 0.000 0.408 107 A N 0.612 123.418 122.820 -0.025 0.000 1.883 107 A HA -0.266 4.056 4.320 0.003 0.000 0.217 107 A C 2.458 180.024 177.584 -0.029 0.000 1.186 107 A CA 1.953 53.975 52.037 -0.024 0.000 0.624 107 A CB -0.685 18.304 19.000 -0.019 0.000 0.822 107 A HN 0.370 nan 8.150 nan 0.000 0.444 108 R N -0.117 120.363 120.500 -0.033 0.000 2.070 108 R HA -0.136 4.205 4.340 0.003 0.000 0.233 108 R C 2.138 178.406 176.300 -0.053 0.000 1.137 108 R CA 1.860 57.936 56.100 -0.041 0.000 0.945 108 R CB -0.267 30.007 30.300 -0.043 0.000 0.845 108 R HN 0.527 nan 8.270 nan 0.000 0.430 109 K N 0.065 120.429 120.400 -0.060 0.000 2.097 109 K HA -0.123 4.199 4.320 0.003 0.000 0.206 109 K C 2.043 178.605 176.600 -0.064 0.000 1.049 109 K CA 1.289 57.532 56.287 -0.074 0.000 0.933 109 K CB -0.026 32.429 32.500 -0.075 0.000 0.717 109 K HN 0.198 nan 8.250 nan 0.000 0.442 110 E N 1.231 121.402 120.200 -0.049 0.000 2.085 110 E HA -0.209 4.142 4.350 0.003 0.000 0.194 110 E C 2.064 178.640 176.600 -0.041 0.000 0.994 110 E CA 1.347 57.722 56.400 -0.042 0.000 0.801 110 E CB -0.065 29.616 29.700 -0.031 0.000 0.743 110 E HN 0.430 nan 8.360 nan 0.000 0.453 111 Q N 0.054 119.830 119.800 -0.039 0.000 2.119 111 Q HA -0.034 4.307 4.340 0.003 0.000 0.201 111 Q C 2.512 178.488 176.000 -0.040 0.000 0.972 111 Q CA 0.710 56.493 55.803 -0.033 0.000 0.847 111 Q CB -0.065 28.656 28.738 -0.028 0.000 0.903 111 Q HN 0.262 nan 8.270 nan 0.000 0.433 112 L N 0.682 121.872 121.223 -0.055 0.000 2.093 112 L HA -0.188 4.154 4.340 0.003 0.000 0.208 112 L C 2.227 179.053 176.870 -0.073 0.000 1.085 112 L CA 1.172 55.972 54.840 -0.067 0.000 0.755 112 L CB -0.280 41.721 42.059 -0.097 0.000 0.904 112 L HN 0.123 nan 8.230 nan 0.000 0.435 113 K N -0.098 120.254 120.400 -0.080 0.000 2.211 113 K HA -0.136 4.185 4.320 0.003 0.000 0.204 113 K C 2.121 178.679 176.600 -0.069 0.000 1.047 113 K CA 1.618 57.851 56.287 -0.091 0.000 0.935 113 K CB -0.119 32.330 32.500 -0.084 0.000 0.728 113 K HN 0.396 nan 8.250 nan 0.000 0.452 114 S N -0.014 115.659 115.700 -0.045 0.000 2.528 114 S HA 0.046 4.517 4.470 0.003 0.000 0.219 114 S C 1.285 175.876 174.600 -0.014 0.000 0.985 114 S CA 0.261 58.446 58.200 -0.026 0.000 0.914 114 S CB 0.184 63.373 63.200 -0.018 0.000 0.776 114 S HN 0.038 nan 8.310 nan 0.000 0.526 115 L N 1.321 122.533 121.223 -0.019 0.000 2.667 115 L HA 0.480 4.822 4.340 0.003 0.000 0.232 115 L C 0.142 177.017 176.870 0.009 0.000 1.138 115 L CA -0.285 54.554 54.840 -0.002 0.000 0.921 115 L CB -1.178 40.878 42.059 -0.004 0.000 1.180 115 L HN 0.309 nan 8.230 nan 0.000 0.487 116 L N 2.962 124.179 121.223 -0.010 0.000 2.578 116 L HA 0.092 4.434 4.340 0.003 0.000 0.279 116 L C -1.431 175.504 176.870 0.108 0.000 1.227 116 L CA -0.715 54.130 54.840 0.008 0.000 0.900 116 L CB -0.297 41.691 42.059 -0.120 0.000 1.144 116 L HN 0.097 nan 8.230 nan 0.000 0.496 117 P HA 0.227 nan 4.420 nan 0.000 0.274 117 P C -2.725 174.694 177.300 0.198 0.000 1.246 117 P CA -1.444 61.743 63.100 0.146 0.000 0.795 117 P CB -0.284 31.483 31.700 0.111 0.000 1.006 118 P HA -0.017 nan 4.420 nan 0.000 0.267 118 P C 1.184 178.490 177.300 0.010 0.000 1.205 118 P CA -0.251 62.904 63.100 0.093 0.000 0.765 118 P CB 0.489 32.217 31.700 0.047 0.000 0.828 119 L N 4.109 125.302 121.223 -0.050 0.000 2.123 119 L HA -0.242 4.099 4.340 0.003 0.000 0.217 119 L C 1.163 177.915 176.870 -0.196 0.000 1.081 119 L CA 2.394 57.043 54.840 -0.318 0.000 0.772 119 L CB -1.299 40.607 42.059 -0.255 0.000 0.890 119 L HN 0.407 nan 8.230 nan 0.000 0.437 120 D N -3.254 117.091 120.400 -0.092 0.000 2.325 120 D HA -0.021 4.620 4.640 0.003 0.000 0.234 120 D C 1.084 177.341 176.300 -0.071 0.000 1.122 120 D CA 0.174 54.130 54.000 -0.073 0.000 0.850 120 D CB -0.487 40.292 40.800 -0.036 0.000 0.921 120 D HN 0.275 nan 8.370 nan 0.000 0.513 121 N N -0.032 118.618 118.700 -0.083 0.000 2.254 121 N HA 0.118 4.859 4.740 0.003 0.000 0.190 121 N C -0.276 175.168 175.510 -0.109 0.000 1.107 121 N CA -0.138 52.872 53.050 -0.066 0.000 0.869 121 N CB 0.448 38.917 38.487 -0.029 0.000 0.983 121 N HN 0.201 nan 8.380 nan 0.000 0.487 122 I N 1.743 122.200 120.570 -0.189 0.000 2.436 122 I HA 0.038 4.209 4.170 0.003 0.000 0.289 122 I C 1.403 177.370 176.117 -0.250 0.000 1.083 122 I CA 0.246 61.356 61.300 -0.317 0.000 1.372 122 I CB 0.183 37.815 38.000 -0.612 0.000 1.408 122 I HN 0.075 nan 8.210 nan 0.000 0.516 123 I N 5.591 126.042 120.570 -0.199 0.000 2.731 123 I HA -0.072 4.100 4.170 0.003 0.000 0.260 123 I C 0.498 176.532 176.117 -0.138 0.000 1.138 123 I CA 0.515 61.736 61.300 -0.132 0.000 1.461 123 I CB 0.107 38.058 38.000 -0.082 0.000 1.128 123 I HN 0.690 nan 8.210 nan 0.000 0.438 124 N N -1.447 117.148 118.700 -0.175 0.000 2.732 124 N HA 0.228 4.969 4.740 0.003 0.000 0.259 124 N C 0.002 175.377 175.510 -0.225 0.000 1.402 124 N CA -0.706 52.243 53.050 -0.169 0.000 0.829 124 N CB 0.776 39.202 38.487 -0.102 0.000 1.495 124 N HN -0.303 nan 8.380 nan 0.000 0.511 125 L N -0.221 120.856 121.223 -0.244 0.000 2.129 125 L HA -0.058 4.283 4.340 0.003 0.000 0.212 125 L C 1.592 178.395 176.870 -0.112 0.000 1.087 125 L CA 1.700 56.444 54.840 -0.161 0.000 0.757 125 L CB -1.301 40.552 42.059 -0.344 0.000 0.896 125 L HN 0.649 nan 8.230 nan 0.000 0.434 126 Y N -0.740 119.569 120.300 0.015 0.000 2.333 126 Y HA -0.240 4.312 4.550 0.003 0.000 0.290 126 Y C 2.351 178.281 175.900 0.050 0.000 1.144 126 Y CA 0.602 58.722 58.100 0.034 0.000 1.228 126 Y CB -0.285 38.171 38.460 -0.007 0.000 0.985 126 Y HN 0.241 nan 8.280 nan 0.000 0.542 127 D N -0.069 120.380 120.400 0.082 0.000 2.117 127 D HA -0.158 4.484 4.640 0.003 0.000 0.197 127 D C 1.798 178.152 176.300 0.089 0.000 0.987 127 D CA 1.353 55.367 54.000 0.022 0.000 0.829 127 D CB -0.467 40.222 40.800 -0.185 0.000 0.961 127 D HN 0.262 nan 8.370 nan 0.000 0.460 128 F N 1.218 121.254 119.950 0.143 0.000 2.234 128 F HA -0.047 4.480 4.527 0.001 0.000 0.299 128 F C 2.446 178.314 175.800 0.114 0.000 1.087 128 F CA 0.682 58.788 58.000 0.177 0.000 1.340 128 F CB -0.434 38.682 39.000 0.194 0.000 1.031 128 F HN -0.013 nan 8.300 nan 0.000 0.500 129 E N -0.747 119.620 120.200 0.279 0.000 2.072 129 E HA -0.263 4.089 4.350 0.003 0.000 0.191 129 E C 2.206 178.778 176.600 -0.047 0.000 0.985 129 E CA 1.076 57.450 56.400 -0.043 0.000 0.801 129 E CB -0.353 29.418 29.700 0.118 0.000 0.750 129 E HN 0.550 nan 8.360 nan 0.000 0.452 130 Y N 0.933 121.221 120.300 -0.020 0.000 2.163 130 Y HA -0.189 4.362 4.550 0.002 0.000 0.288 130 Y C 1.932 177.754 175.900 -0.129 0.000 1.136 130 Y CA 1.524 59.575 58.100 -0.080 0.000 1.147 130 Y CB -0.091 38.348 38.460 -0.035 0.000 0.987 130 Y HN -0.002 nan 8.280 nan 0.000 0.509 131 L N 0.153 121.209 121.223 -0.279 0.000 2.046 131 L HA -0.239 4.103 4.340 0.003 0.000 0.208 131 L C 2.856 179.536 176.870 -0.317 0.000 1.077 131 L CA 1.175 55.817 54.840 -0.329 0.000 0.747 131 L CB -1.016 41.044 42.059 0.002 0.000 0.896 131 L HN 0.388 nan 8.230 nan 0.000 0.432 132 A N 0.229 122.933 122.820 -0.192 0.000 1.902 132 A HA -0.218 4.104 4.320 0.003 0.000 0.217 132 A C 2.513 179.827 177.584 -0.451 0.000 1.181 132 A CA 1.917 53.866 52.037 -0.147 0.000 0.623 132 A CB -0.736 18.295 19.000 0.052 0.000 0.818 132 A HN 0.521 nan 8.150 nan 0.000 0.443 133 S N -1.126 114.044 115.700 -0.884 0.000 2.469 133 S HA -0.145 4.326 4.470 0.003 0.000 0.238 133 S C 1.604 175.586 174.600 -1.029 0.000 0.998 133 S CA 1.346 58.531 58.200 -1.692 0.000 0.957 133 S CB -0.211 62.115 63.200 -1.458 0.000 0.764 133 S HN 0.574 nan 8.310 nan 0.000 0.514 134 Q N 0.713 120.090 119.800 -0.706 0.000 2.378 134 Q HA 0.128 4.469 4.340 0.003 0.000 0.216 134 Q C 1.980 177.775 176.000 -0.343 0.000 0.892 134 Q CA 1.437 56.936 55.803 -0.507 0.000 0.931 134 Q CB 0.272 28.679 28.738 -0.552 0.000 1.086 134 Q HN 0.904 nan 8.270 nan 0.000 0.528 135 T N -3.029 111.343 114.554 -0.305 0.000 3.000 135 T HA 0.278 4.629 4.350 0.003 0.000 0.248 135 T C 1.139 175.767 174.700 -0.121 0.000 1.034 135 T CA -0.225 61.764 62.100 -0.185 0.000 1.060 135 T CB 0.072 68.845 68.868 -0.157 0.000 0.983 135 T HN -0.063 nan 8.240 nan 0.000 0.482 136 L N 3.359 124.522 121.223 -0.100 0.000 2.476 136 L HA 0.306 4.648 4.340 0.003 0.000 0.264 136 L C 1.271 178.133 176.870 -0.014 0.000 1.224 136 L CA -0.462 54.380 54.840 0.002 0.000 0.821 136 L CB 0.158 42.304 42.059 0.145 0.000 1.101 136 L HN 0.378 nan 8.230 nan 0.000 0.488 137 T N -1.670 112.888 114.554 0.007 0.000 2.860 137 T HA 0.107 4.458 4.350 0.003 0.000 0.299 137 T C 0.960 175.686 174.700 0.043 0.000 1.045 137 T CA -0.599 61.501 62.100 -0.000 0.000 1.071 137 T CB 0.943 69.802 68.868 -0.015 0.000 0.985 137 T HN 0.542 nan 8.240 nan 0.000 0.537 138 K N 0.465 120.888 120.400 0.038 0.000 2.044 138 K HA -0.243 4.078 4.320 0.003 0.000 0.210 138 K C 2.490 179.147 176.600 0.096 0.000 1.049 138 K CA 1.899 58.237 56.287 0.085 0.000 0.927 138 K CB -0.281 32.250 32.500 0.051 0.000 0.713 138 K HN 0.784 nan 8.250 nan 0.000 0.443 139 Q N 0.700 120.516 119.800 0.028 0.000 2.061 139 Q HA -0.223 4.118 4.340 0.003 0.000 0.204 139 Q C 2.108 178.090 176.000 -0.030 0.000 0.984 139 Q CA 1.850 57.647 55.803 -0.010 0.000 0.846 139 Q CB -0.157 28.549 28.738 -0.053 0.000 0.902 139 Q HN 0.366 nan 8.270 nan 0.000 0.421 140 A N 1.072 123.849 122.820 -0.073 0.000 1.855 140 A HA -0.209 4.112 4.320 0.003 0.000 0.215 140 A C 1.887 179.374 177.584 -0.161 0.000 1.191 140 A CA 1.225 53.105 52.037 -0.261 0.000 0.613 140 A CB -1.604 17.246 19.000 -0.249 0.000 0.829 140 A HN 0.834 nan 8.150 nan 0.000 0.442 141 W N 0.791 122.028 121.300 -0.105 0.000 2.335 141 W HA -0.243 4.418 4.660 0.002 0.000 0.311 141 W C 2.275 178.827 176.519 0.054 0.000 1.213 141 W CA 2.043 59.405 57.345 0.029 0.000 1.274 141 W CB -0.208 29.260 29.460 0.014 0.000 1.148 141 W HN 0.429 nan 8.180 nan 0.000 0.498 142 A N -0.254 122.596 122.820 0.049 0.000 1.902 142 A HA -0.294 4.028 4.320 0.003 0.000 0.217 142 A C 1.831 179.360 177.584 -0.093 0.000 1.181 142 A CA 1.772 53.762 52.037 -0.078 0.000 0.623 142 A CB -1.707 17.304 19.000 0.019 0.000 0.818 142 A HN 0.586 nan 8.150 nan 0.000 0.443 143 Y N -1.126 119.083 120.300 -0.152 0.000 2.145 143 Y HA -0.276 4.276 4.550 0.002 0.000 0.286 143 Y C 2.277 178.186 175.900 0.015 0.000 1.145 143 Y CA 2.106 60.140 58.100 -0.109 0.000 1.148 143 Y CB -0.273 38.085 38.460 -0.169 0.000 0.981 143 Y HN 0.446 nan 8.280 nan 0.000 0.507 144 Y N -1.164 119.053 120.300 -0.139 0.000 2.243 144 Y HA -0.186 4.366 4.550 0.003 0.000 0.293 144 Y C 2.720 178.426 175.900 -0.323 0.000 1.124 144 Y CA 0.492 58.462 58.100 -0.216 0.000 1.159 144 Y CB -0.237 38.245 38.460 0.036 0.000 1.008 144 Y HN 0.213 nan 8.280 nan 0.000 0.527 145 S N -0.128 115.386 115.700 -0.311 0.000 2.528 145 S HA -0.010 4.461 4.470 0.003 0.000 0.219 145 S C 0.823 175.176 174.600 -0.411 0.000 0.985 145 S CA -0.084 57.821 58.200 -0.491 0.000 0.914 145 S CB -0.563 61.879 63.200 -1.263 0.000 0.776 145 S HN 0.245 nan 8.310 nan 0.000 0.526 146 S N 0.404 115.887 115.700 -0.363 0.000 2.617 146 S HA 0.744 5.215 4.470 0.003 0.000 0.269 146 S C 0.353 174.755 174.600 -0.329 0.000 1.292 146 S CA -0.248 57.778 58.200 -0.289 0.000 1.010 146 S CB 1.113 64.186 63.200 -0.211 0.000 0.944 146 S HN 0.589 nan 8.310 nan 0.000 0.536 147 G N -0.466 108.188 108.800 -0.242 0.000 2.818 147 G HA2 0.708 4.670 3.960 0.003 0.000 0.286 147 G HA3 0.708 4.670 3.960 0.003 0.000 0.286 147 G C -0.750 174.084 174.900 -0.110 0.000 1.364 147 G CA -0.800 44.173 45.100 -0.211 0.000 0.938 147 G HN 1.130 nan 8.290 nan 0.000 0.490 148 A N 0.239 123.013 122.820 -0.076 0.000 2.401 148 A HA 0.533 4.855 4.320 0.003 0.000 0.259 148 A C 1.169 178.741 177.584 -0.021 0.000 1.103 148 A CA 0.232 52.241 52.037 -0.046 0.000 0.789 148 A CB -0.242 18.737 19.000 -0.034 0.000 1.035 148 A HN 0.940 nan 8.150 nan 0.000 0.491 149 N N 1.175 119.872 118.700 -0.005 0.000 1.276 149 N HA -0.230 4.511 4.740 0.003 0.000 0.137 149 N C 0.187 175.709 175.510 0.020 0.000 0.642 149 N CA 1.937 54.999 53.050 0.020 0.000 0.986 149 N CB -0.900 37.615 38.487 0.046 0.000 1.277 149 N HN 0.808 nan 8.380 nan 0.000 0.495 150 D N 2.824 123.243 120.400 0.030 0.000 2.349 150 D HA 0.024 4.666 4.640 0.003 0.000 0.224 150 D C 0.029 176.325 176.300 -0.005 0.000 1.029 150 D CA 0.522 54.538 54.000 0.027 0.000 0.879 150 D CB -0.229 40.609 40.800 0.063 0.000 0.906 150 D HN 0.497 nan 8.370 nan 0.000 0.528 151 E N -0.747 119.440 120.200 -0.021 0.000 2.586 151 E HA -0.190 4.161 4.350 0.003 0.000 0.259 151 E C 1.118 177.693 176.600 -0.042 0.000 1.107 151 E CA -0.175 56.226 56.400 0.001 0.000 0.754 151 E CB -1.615 28.119 29.700 0.057 0.000 1.335 151 E HN 0.165 nan 8.360 nan 0.000 0.411 152 V N -0.250 119.558 119.914 -0.177 0.000 2.270 152 V HA -0.242 3.880 4.120 0.003 0.000 0.245 152 V C 2.409 178.350 176.094 -0.255 0.000 1.043 152 V CA 2.481 64.603 62.300 -0.296 0.000 1.014 152 V CB -0.449 30.944 31.823 -0.717 0.000 0.645 152 V HN 0.386 nan 8.190 nan 0.000 0.447 153 T N -0.982 113.408 114.554 -0.274 0.000 2.720 153 T HA -0.269 4.082 4.350 0.003 0.000 0.268 153 T C 1.865 176.559 174.700 -0.009 0.000 1.037 153 T CA 2.101 64.117 62.100 -0.140 0.000 1.144 153 T CB -0.399 68.410 68.868 -0.097 0.000 0.864 153 T HN 0.684 nan 8.240 nan 0.000 0.444 154 H N 1.656 120.678 119.070 -0.080 0.000 2.289 154 H HA -0.074 4.483 4.556 0.002 0.000 0.296 154 H C 2.353 177.675 175.328 -0.011 0.000 1.091 154 H CA 1.928 57.954 56.048 -0.037 0.000 1.274 154 H CB -0.169 29.565 29.762 -0.046 0.000 1.364 154 H HN 0.212 nan 8.280 nan 0.000 0.490 155 R N -0.153 120.228 120.500 -0.198 0.000 2.075 155 R HA -0.064 4.278 4.340 0.003 0.000 0.232 155 R C 2.436 178.680 176.300 -0.092 0.000 1.126 155 R CA 1.316 57.286 56.100 -0.217 0.000 0.963 155 R CB -0.291 29.925 30.300 -0.141 0.000 0.858 155 R HN 0.397 nan 8.270 nan 0.000 0.435 156 E N 1.142 121.293 120.200 -0.081 0.000 2.130 156 E HA -0.216 4.136 4.350 0.003 0.000 0.196 156 E C 1.129 177.707 176.600 -0.037 0.000 0.998 156 E CA 1.842 58.203 56.400 -0.065 0.000 0.806 156 E CB -0.321 29.332 29.700 -0.078 0.000 0.738 156 E HN 0.401 nan 8.360 nan 0.000 0.459 157 N N -1.306 117.396 118.700 0.003 0.000 2.094 157 N HA -0.258 4.483 4.740 0.003 0.000 0.191 157 N C 1.753 177.349 175.510 0.143 0.000 1.023 157 N CA 1.398 54.485 53.050 0.062 0.000 0.857 157 N CB -0.304 38.252 38.487 0.115 0.000 1.013 157 N HN 0.316 nan 8.380 nan 0.000 0.426 158 H N 0.771 119.857 119.070 0.027 0.000 2.343 158 H HA 0.133 4.690 4.556 0.002 0.000 0.303 158 H C 1.466 176.764 175.328 -0.049 0.000 1.068 158 H CA 1.553 57.632 56.048 0.052 0.000 1.359 158 H CB -0.127 29.595 29.762 -0.066 0.000 1.402 158 H HN 0.214 nan 8.280 nan 0.000 0.515 159 N N 0.068 118.602 118.700 -0.277 0.000 2.205 159 N HA -0.145 4.596 4.740 0.003 0.000 0.186 159 N C 1.899 177.261 175.510 -0.248 0.000 1.015 159 N CA 0.668 53.484 53.050 -0.390 0.000 0.862 159 N CB -0.109 38.272 38.487 -0.176 0.000 0.986 159 N HN 0.444 nan 8.380 nan 0.000 0.429 160 A N 0.466 123.189 122.820 -0.162 0.000 2.019 160 A HA -0.149 4.172 4.320 0.003 0.000 0.219 160 A C 1.490 178.970 177.584 -0.174 0.000 1.164 160 A CA 1.002 52.947 52.037 -0.153 0.000 0.644 160 A CB -0.739 18.150 19.000 -0.185 0.000 0.805 160 A HN 0.341 nan 8.150 nan 0.000 0.449 161 Y N -0.421 119.788 120.300 -0.151 0.000 2.333 161 Y HA -0.195 4.357 4.550 0.003 0.000 0.290 161 Y C 2.200 178.085 175.900 -0.025 0.000 1.144 161 Y CA 1.765 59.810 58.100 -0.090 0.000 1.228 161 Y CB -0.424 37.979 38.460 -0.096 0.000 0.985 161 Y HN 0.566 nan 8.280 nan 0.000 0.542 162 H N -1.044 117.957 119.070 -0.115 0.000 2.556 162 H HA 0.090 4.647 4.556 0.002 0.000 0.268 162 H C 1.377 176.658 175.328 -0.078 0.000 0.996 162 H CA -0.030 55.920 56.048 -0.162 0.000 1.157 162 H CB 0.228 29.913 29.762 -0.128 0.000 1.355 162 H HN 0.270 nan 8.280 nan 0.000 0.597 163 R N 0.680 121.221 120.500 0.068 0.000 2.320 163 R HA 0.194 4.535 4.340 0.003 0.000 0.211 163 R C -0.196 176.161 176.300 0.095 0.000 0.931 163 R CA 0.204 56.360 56.100 0.093 0.000 1.071 163 R CB 0.495 30.815 30.300 0.032 0.000 1.025 163 R HN 0.196 nan 8.270 nan 0.000 0.495 164 I N 0.587 121.151 120.570 -0.009 0.000 2.465 164 I HA 0.315 4.487 4.170 0.003 0.000 0.291 164 I C -0.640 175.307 176.117 -0.283 0.000 1.014 164 I CA -0.768 60.495 61.300 -0.063 0.000 1.093 164 I CB 1.472 39.396 38.000 -0.126 0.000 1.267 164 I HN -0.216 nan 8.210 nan 0.000 0.431 165 F N 4.358 124.172 119.950 -0.227 0.000 2.594 165 F HA 0.576 5.105 4.527 0.003 0.000 0.335 165 F C -0.149 175.503 175.800 -0.247 0.000 1.058 165 F CA -0.570 57.261 58.000 -0.281 0.000 0.981 165 F CB 1.456 40.386 39.000 -0.117 0.000 1.289 165 F HN 0.144 nan 8.300 nan 0.000 0.490 166 F N 0.595 120.646 119.950 0.167 0.000 2.399 166 F HA 0.467 4.996 4.527 0.003 0.000 0.328 166 F C 0.207 176.072 175.800 0.108 0.000 1.084 166 F CA -0.772 57.288 58.000 0.101 0.000 1.053 166 F CB 1.155 40.186 39.000 0.052 0.000 1.209 166 F HN 0.114 nan 8.300 nan 0.000 0.502 167 K N 3.176 123.760 120.400 0.307 0.000 2.842 167 K HA 0.240 4.562 4.320 0.003 0.000 0.176 167 K C -2.713 173.959 176.600 0.120 0.000 1.080 167 K CA -1.575 54.815 56.287 0.172 0.000 0.954 167 K CB 0.771 33.347 32.500 0.128 0.000 1.203 167 K HN 0.246 nan 8.250 nan 0.000 0.611 168 P HA 0.037 nan 4.420 nan 0.000 0.269 168 P C -0.739 176.571 177.300 0.017 0.000 1.209 168 P CA -0.110 63.000 63.100 0.017 0.000 0.776 168 P CB 0.987 32.680 31.700 -0.011 0.000 0.876 169 K N 2.183 122.583 120.400 -0.001 0.000 2.143 169 K HA 0.425 4.747 4.320 0.003 0.000 0.272 169 K C 0.422 177.020 176.600 -0.003 0.000 1.001 169 K CA -0.661 55.628 56.287 0.003 0.000 0.915 169 K CB 0.524 33.025 32.500 0.001 0.000 1.047 169 K HN 0.421 nan 8.250 nan 0.000 0.458 170 I N -1.143 119.428 120.570 0.003 0.000 3.133 170 I HA 0.353 4.525 4.170 0.003 0.000 0.311 170 I C 0.088 176.206 176.117 0.001 0.000 1.072 170 I CA -0.923 60.378 61.300 0.001 0.000 1.015 170 I CB 0.634 38.637 38.000 0.005 0.000 1.233 170 I HN 0.648 nan 8.210 nan 0.000 0.473 171 L N 0.155 121.379 121.223 0.001 0.000 3.717 171 L HA -0.133 4.209 4.340 0.003 0.000 0.414 171 L C -0.862 176.009 176.870 0.001 0.000 1.228 171 L CA -0.013 54.827 54.840 0.001 0.000 0.918 171 L CB -1.601 40.459 42.059 0.003 0.000 1.865 171 L HN 0.529 nan 8.230 nan 0.000 0.922 172 V N -0.604 119.309 119.914 -0.002 0.000 2.555 172 V HA 0.288 4.410 4.120 0.003 0.000 0.302 172 V C 0.319 176.411 176.094 -0.003 0.000 1.038 172 V CA -0.560 61.739 62.300 -0.002 0.000 0.887 172 V CB 2.044 33.865 31.823 -0.004 0.000 0.991 172 V HN 0.146 nan 8.190 nan 0.000 0.434 173 D N 3.716 124.115 120.400 -0.001 0.000 2.349 173 D HA 0.076 4.717 4.640 0.003 0.000 0.266 173 D C 0.574 176.873 176.300 -0.002 0.000 1.293 173 D CA 0.158 54.158 54.000 -0.000 0.000 0.926 173 D CB 1.126 41.927 40.800 0.001 0.000 1.090 173 D HN 0.425 nan 8.370 nan 0.000 0.502 174 V N 2.349 122.260 119.914 -0.003 0.000 3.006 174 V HA 0.292 4.413 4.120 0.003 0.000 0.357 174 V C 1.842 177.934 176.094 -0.003 0.000 1.377 174 V CA -0.544 61.753 62.300 -0.005 0.000 1.198 174 V CB -0.026 31.790 31.823 -0.011 0.000 1.216 174 V HN 0.412 nan 8.190 nan 0.000 0.520 175 R N 1.172 121.671 120.500 -0.000 0.000 2.091 175 R HA -0.004 4.338 4.340 0.003 0.000 0.238 175 R C 0.569 176.871 176.300 0.003 0.000 1.136 175 R CA 1.115 57.216 56.100 0.001 0.000 0.959 175 R CB 0.199 30.501 30.300 0.002 0.000 0.856 175 R HN 0.387 nan 8.270 nan 0.000 0.437 176 K N 0.761 121.164 120.400 0.005 0.000 2.164 176 K HA 0.374 4.696 4.320 0.003 0.000 0.258 176 K C -1.098 175.508 176.600 0.009 0.000 0.951 176 K CA -0.660 55.632 56.287 0.008 0.000 0.844 176 K CB 2.379 34.884 32.500 0.009 0.000 1.099 176 K HN -0.101 nan 8.250 nan 0.000 0.435 177 V N 1.427 121.349 119.914 0.013 0.000 2.888 177 V HA 0.233 4.355 4.120 0.003 0.000 0.309 177 V C -1.361 174.747 176.094 0.024 0.000 1.114 177 V CA -0.875 61.434 62.300 0.015 0.000 0.940 177 V CB 2.477 34.307 31.823 0.011 0.000 1.021 177 V HN 0.748 nan 8.190 nan 0.000 0.426 178 D N 2.930 123.348 120.400 0.029 0.000 2.542 178 D HA 0.426 5.068 4.640 0.003 0.000 0.252 178 D C 0.308 176.635 176.300 0.044 0.000 1.222 178 D CA -0.439 53.585 54.000 0.040 0.000 0.895 178 D CB 1.444 42.271 40.800 0.046 0.000 1.207 178 D HN 0.549 nan 8.370 nan 0.000 0.558 179 I N 1.181 121.779 120.570 0.046 0.000 3.891 179 I HA 0.299 4.471 4.170 0.003 0.000 0.331 179 I C 0.203 176.339 176.117 0.032 0.000 1.406 179 I CA -0.545 60.786 61.300 0.051 0.000 1.139 179 I CB -0.015 38.029 38.000 0.073 0.000 1.056 179 I HN 0.177 nan 8.210 nan 0.000 0.399 180 S N 0.037 115.752 115.700 0.025 0.000 2.632 180 S HA 0.682 5.154 4.470 0.003 0.000 0.267 180 S C 0.158 174.724 174.600 -0.057 0.000 1.276 180 S CA -0.036 58.140 58.200 -0.040 0.000 0.998 180 S CB 2.127 65.352 63.200 0.041 0.000 0.953 180 S HN 0.431 nan 8.310 nan 0.000 0.547 181 T N -0.425 114.009 114.554 -0.199 0.000 2.646 181 T HA 0.497 4.848 4.350 0.003 0.000 0.297 181 T C -2.500 172.085 174.700 -0.191 0.000 1.363 181 T CA -0.172 61.868 62.100 -0.101 0.000 1.056 181 T CB 0.776 69.644 68.868 0.001 0.000 1.779 181 T HN 1.006 nan 8.240 nan 0.000 0.459 182 D N 0.043 120.433 120.400 -0.017 0.000 2.819 182 D HA 0.654 5.296 4.640 0.003 0.000 0.232 182 D C -1.092 175.282 176.300 0.122 0.000 1.160 182 D CA -0.609 53.416 54.000 0.042 0.000 0.858 182 D CB 1.447 42.307 40.800 0.101 0.000 1.610 182 D HN 0.556 nan 8.370 nan 0.000 0.481 183 M N 1.964 121.686 119.600 0.204 0.000 2.324 183 M HA 0.297 4.779 4.480 0.003 0.000 0.288 183 M C -0.970 175.518 176.300 0.312 0.000 1.097 183 M CA -1.106 54.400 55.300 0.342 0.000 0.928 183 M CB 2.268 35.229 32.600 0.601 0.000 1.648 183 M HN 0.373 nan 8.290 nan 0.000 0.460 184 L N 2.722 124.075 121.223 0.216 0.000 3.742 184 L HA -0.253 4.088 4.340 0.003 0.000 0.431 184 L C 1.128 178.066 176.870 0.112 0.000 1.220 184 L CA 1.984 56.879 54.840 0.093 0.000 0.863 184 L CB -2.612 39.417 42.059 -0.049 0.000 1.751 184 L HN 1.236 nan 8.230 nan 0.000 0.922 185 G N -2.407 106.458 108.800 0.109 0.000 2.225 185 G HA2 -0.286 3.676 3.960 0.003 0.000 0.254 185 G HA3 -0.286 3.676 3.960 0.003 0.000 0.254 185 G C 0.523 175.496 174.900 0.122 0.000 0.988 185 G CA 0.451 45.610 45.100 0.097 0.000 0.625 185 G HN 0.650 nan 8.290 nan 0.000 0.527 186 S N -0.329 115.467 115.700 0.161 0.000 2.549 186 S HA 0.589 5.060 4.470 0.003 0.000 0.297 186 S C -0.441 174.245 174.600 0.143 0.000 1.115 186 S CA -0.563 57.728 58.200 0.151 0.000 1.059 186 S CB 1.675 64.967 63.200 0.154 0.000 1.046 186 S HN 0.529 nan 8.310 nan 0.000 0.506 187 H N 1.550 120.653 119.070 0.056 0.000 2.646 187 H HA 0.527 5.084 4.556 0.002 0.000 0.325 187 H C -0.399 174.941 175.328 0.020 0.000 1.075 187 H CA -0.201 55.872 56.048 0.040 0.000 1.421 187 H CB 0.427 30.202 29.762 0.023 0.000 1.461 187 H HN 0.400 nan 8.280 nan 0.000 0.525 188 V N 1.899 121.536 119.914 -0.462 0.000 2.823 188 V HA 0.277 4.399 4.120 0.003 0.000 0.312 188 V C 0.306 176.206 176.094 -0.323 0.000 1.072 188 V CA -0.928 61.206 62.300 -0.276 0.000 0.937 188 V CB 2.325 34.047 31.823 -0.167 0.000 1.013 188 V HN 0.755 nan 8.190 nan 0.000 0.430 189 D N 1.389 121.675 120.400 -0.190 0.000 2.264 189 D HA 0.026 4.668 4.640 0.003 0.000 0.208 189 D C 0.811 177.028 176.300 -0.139 0.000 0.966 189 D CA 1.823 55.748 54.000 -0.126 0.000 0.864 189 D CB 0.483 41.230 40.800 -0.088 0.000 0.933 189 D HN 0.769 nan 8.370 nan 0.000 0.499 190 V N -3.109 116.670 119.914 -0.224 0.000 3.130 190 V HA 0.460 4.582 4.120 0.003 0.000 0.310 190 V C -2.511 173.497 176.094 -0.143 0.000 1.158 190 V CA -1.720 60.445 62.300 -0.224 0.000 1.029 190 V CB 2.549 34.009 31.823 -0.605 0.000 1.057 190 V HN -0.314 nan 8.190 nan 0.000 0.436 191 P HA 0.225 nan 4.420 nan 0.000 0.257 191 P C -0.319 177.175 177.300 0.323 0.000 1.325 191 P CA 0.279 63.485 63.100 0.177 0.000 0.850 191 P CB -0.451 31.367 31.700 0.197 0.000 1.324 192 F N -0.046 119.998 119.950 0.157 0.000 2.664 192 F HA 0.782 5.310 4.527 0.002 0.000 0.329 192 F C -0.882 175.026 175.800 0.180 0.000 1.090 192 F CA -1.751 56.334 58.000 0.141 0.000 0.978 192 F CB 0.888 39.925 39.000 0.062 0.000 1.378 192 F HN -0.148 nan 8.300 nan 0.000 0.495 193 Y N -1.815 118.679 120.300 0.324 0.000 2.689 193 Y HA 0.693 5.244 4.550 0.002 0.000 0.333 193 Y C -2.070 173.859 175.900 0.049 0.000 1.208 193 Y CA -2.047 56.067 58.100 0.024 0.000 1.055 193 Y CB 0.826 39.240 38.460 -0.077 0.000 1.304 193 Y HN 0.530 nan 8.280 nan 0.000 0.455 194 V N 2.349 122.250 119.914 -0.022 0.000 2.385 194 V HA 0.345 4.467 4.120 0.003 0.000 0.269 194 V C 0.408 176.544 176.094 0.068 0.000 1.043 194 V CA -0.274 61.943 62.300 -0.138 0.000 0.906 194 V CB 0.578 32.139 31.823 -0.438 0.000 0.995 194 V HN 0.812 nan 8.190 nan 0.000 0.467 195 S N 3.803 119.540 115.700 0.062 0.000 2.603 195 S HA 0.611 5.082 4.470 0.003 0.000 0.268 195 S C 0.627 175.180 174.600 -0.079 0.000 1.317 195 S CA -0.165 58.064 58.200 0.048 0.000 1.012 195 S CB 0.911 64.114 63.200 0.006 0.000 0.926 195 S HN 1.138 nan 8.310 nan 0.000 0.539 196 A N 2.888 125.619 122.820 -0.149 0.000 2.548 196 A HA 0.434 4.756 4.320 0.003 0.000 0.247 196 A C 0.478 177.982 177.584 -0.132 0.000 1.067 196 A CA 0.275 52.211 52.037 -0.169 0.000 0.757 196 A CB -0.518 18.342 19.000 -0.233 0.000 0.996 196 A HN 0.937 nan 8.150 nan 0.000 0.504 197 T N 0.639 115.134 114.554 -0.098 0.000 2.985 197 T HA 0.657 5.008 4.350 0.003 0.000 0.315 197 T C -0.096 174.617 174.700 0.022 0.000 1.001 197 T CA 0.050 62.110 62.100 -0.066 0.000 1.016 197 T CB 0.920 69.696 68.868 -0.154 0.000 0.993 197 T HN 1.534 nan 8.240 nan 0.000 0.454 198 A N 4.356 127.247 122.820 0.118 0.000 2.492 198 A HA 0.554 4.875 4.320 0.003 0.000 0.236 198 A C 1.303 179.037 177.584 0.250 0.000 1.078 198 A CA -0.506 51.641 52.037 0.183 0.000 0.773 198 A CB -0.588 18.564 19.000 0.254 0.000 1.023 198 A HN 1.600 nan 8.150 nan 0.000 0.504 199 L N -0.035 121.276 121.223 0.147 0.000 3.762 199 L HA -0.265 4.076 4.340 0.003 0.000 0.460 199 L C 1.226 178.228 176.870 0.220 0.000 1.255 199 L CA 0.038 54.943 54.840 0.109 0.000 0.783 199 L CB -2.598 39.425 42.059 -0.061 0.000 1.600 199 L HN 0.811 nan 8.230 nan 0.000 0.862 200 C N -0.487 118.910 119.300 0.161 0.000 2.422 200 C HA -0.113 4.349 4.460 0.003 0.000 0.286 200 C C 2.497 177.594 174.990 0.179 0.000 1.412 200 C CA 1.043 60.160 59.018 0.166 0.000 1.786 200 C CB -0.617 27.155 27.740 0.054 0.000 1.835 200 C HN 0.563 nan 8.230 nan 0.000 0.533 201 K N 0.420 120.887 120.400 0.112 0.000 2.439 201 K HA 0.023 4.345 4.320 0.003 0.000 0.197 201 K C 1.718 178.360 176.600 0.070 0.000 1.041 201 K CA 0.602 56.933 56.287 0.073 0.000 0.970 201 K CB -0.099 32.419 32.500 0.031 0.000 0.773 201 K HN 0.543 nan 8.250 nan 0.000 0.479 202 L N -0.532 120.745 121.223 0.089 0.000 2.083 202 L HA -0.146 4.196 4.340 0.003 0.000 0.209 202 L C 2.252 179.140 176.870 0.029 0.000 1.083 202 L CA 1.522 56.353 54.840 -0.015 0.000 0.752 202 L CB -0.317 41.640 42.059 -0.170 0.000 0.899 202 L HN 0.313 nan 8.230 nan 0.000 0.433 203 G N -1.820 107.114 108.800 0.225 0.000 2.719 203 G HA2 -0.112 3.849 3.960 0.003 0.000 0.211 203 G HA3 -0.112 3.849 3.960 0.003 0.000 0.211 203 G C 0.538 175.540 174.900 0.171 0.000 1.140 203 G CA -0.042 45.222 45.100 0.275 0.000 0.790 203 G HN 0.207 nan 8.290 nan 0.000 0.529 204 N N 0.194 118.979 118.700 0.141 0.000 2.762 204 N HA 0.307 5.049 4.740 0.003 0.000 0.252 204 N C -2.181 173.363 175.510 0.058 0.000 1.269 204 N CA -1.741 51.358 53.050 0.083 0.000 0.799 204 N CB 2.103 40.635 38.487 0.075 0.000 1.173 204 N HN -0.171 nan 8.380 nan 0.000 0.516 205 P HA -0.067 nan 4.420 nan 0.000 0.216 205 P C 1.399 178.709 177.300 0.017 0.000 1.150 205 P CA 0.998 64.111 63.100 0.021 0.000 0.837 205 P CB 0.632 32.338 31.700 0.009 0.000 0.786 206 L N -1.212 120.021 121.223 0.017 0.000 2.102 206 L HA -0.044 4.298 4.340 0.003 0.000 0.202 206 L C 2.284 179.163 176.870 0.016 0.000 1.076 206 L CA 1.254 56.103 54.840 0.014 0.000 0.761 206 L CB -0.562 41.504 42.059 0.012 0.000 0.921 206 L HN -0.107 nan 8.230 nan 0.000 0.444 207 E N -0.339 119.873 120.200 0.020 0.000 2.251 207 E HA 0.126 4.477 4.350 0.003 0.000 0.194 207 E C 1.404 178.016 176.600 0.020 0.000 0.964 207 E CA 0.756 57.166 56.400 0.018 0.000 0.868 207 E CB -0.112 29.598 29.700 0.017 0.000 0.828 207 E HN 0.352 nan 8.360 nan 0.000 0.481 208 G N 2.108 110.926 108.800 0.030 0.000 2.611 208 G HA2 -0.435 3.527 3.960 0.003 0.000 0.301 208 G HA3 -0.435 3.527 3.960 0.003 0.000 0.301 208 G C 0.871 175.782 174.900 0.018 0.000 1.233 208 G CA 0.930 46.051 45.100 0.035 0.000 0.993 208 G HN 0.292 nan 8.290 nan 0.000 0.553 209 E N 0.781 120.988 120.200 0.012 0.000 2.268 209 E HA 0.067 4.418 4.350 0.003 0.000 0.195 209 E C 2.464 179.054 176.600 -0.017 0.000 0.995 209 E CA 1.377 57.772 56.400 -0.008 0.000 0.836 209 E CB -0.099 29.600 29.700 -0.002 0.000 0.763 209 E HN 0.593 nan 8.360 nan 0.000 0.491 210 K N 0.467 120.864 120.400 -0.005 0.000 2.152 210 K HA -0.164 4.158 4.320 0.003 0.000 0.206 210 K C 1.239 177.828 176.600 -0.018 0.000 1.048 210 K CA 1.351 57.632 56.287 -0.010 0.000 0.933 210 K CB -0.037 32.463 32.500 -0.001 0.000 0.721 210 K HN 0.068 nan 8.250 nan 0.000 0.447 211 D N 0.030 120.423 120.400 -0.012 0.000 2.234 211 D HA -0.106 4.536 4.640 0.003 0.000 0.205 211 D C 1.711 177.991 176.300 -0.034 0.000 0.962 211 D CA 0.482 54.474 54.000 -0.012 0.000 0.855 211 D CB 0.224 41.028 40.800 0.005 0.000 0.951 211 D HN 0.057 nan 8.370 nan 0.000 0.500 212 V N -0.511 119.372 119.914 -0.052 0.000 2.719 212 V HA 0.025 4.147 4.120 0.003 0.000 0.252 212 V C 1.962 177.985 176.094 -0.118 0.000 1.065 212 V CA 1.651 63.894 62.300 -0.094 0.000 1.086 212 V CB -0.243 31.511 31.823 -0.117 0.000 0.700 212 V HN 0.099 nan 8.190 nan 0.000 0.467 213 A N 1.037 123.802 122.820 -0.092 0.000 1.873 213 A HA -0.132 4.190 4.320 0.003 0.000 0.215 213 A C 2.362 179.897 177.584 -0.083 0.000 1.186 213 A CA 1.834 53.814 52.037 -0.096 0.000 0.616 213 A CB -0.585 18.375 19.000 -0.067 0.000 0.823 213 A HN 0.605 nan 8.150 nan 0.000 0.442 214 R N -0.817 119.649 120.500 -0.057 0.000 2.096 214 R HA -0.082 4.260 4.340 0.003 0.000 0.235 214 R C 2.356 178.626 176.300 -0.050 0.000 1.127 214 R CA 1.076 57.149 56.100 -0.044 0.000 0.968 214 R CB -0.649 29.637 30.300 -0.024 0.000 0.861 214 R HN 0.520 nan 8.270 nan 0.000 0.440 215 G N 0.574 109.340 108.800 -0.056 0.000 2.422 215 G HA2 -0.254 3.707 3.960 0.003 0.000 0.218 215 G HA3 -0.254 3.707 3.960 0.003 0.000 0.218 215 G C 1.346 176.195 174.900 -0.084 0.000 1.146 215 G CA 0.835 45.902 45.100 -0.055 0.000 0.769 215 G HN 0.347 nan 8.290 nan 0.000 0.547 216 C N 0.240 119.461 119.300 -0.132 0.000 2.481 216 C HA 0.309 4.770 4.460 0.003 0.000 0.275 216 C C 2.750 177.660 174.990 -0.133 0.000 1.419 216 C CA 0.584 59.500 59.018 -0.169 0.000 1.773 216 C CB -0.542 27.058 27.740 -0.233 0.000 1.862 216 C HN 0.516 nan 8.230 nan 0.000 0.530 217 G N -0.142 108.599 108.800 -0.099 0.000 2.833 217 G HA2 0.034 3.996 3.960 0.003 0.000 0.214 217 G HA3 0.034 3.996 3.960 0.003 0.000 0.214 217 G C 1.409 176.279 174.900 -0.051 0.000 1.075 217 G CA 0.355 45.408 45.100 -0.079 0.000 0.799 217 G HN 0.664 nan 8.290 nan 0.000 0.541 218 Q N 0.310 120.086 119.800 -0.040 0.000 2.297 218 Q HA 0.212 4.554 4.340 0.003 0.000 0.204 218 Q C 1.252 177.244 176.000 -0.015 0.000 0.962 218 Q CA 0.880 56.669 55.803 -0.023 0.000 0.879 218 Q CB 0.007 28.736 28.738 -0.015 0.000 0.947 218 Q HN 0.247 nan 8.270 nan 0.000 0.462 219 G N 0.481 109.271 108.800 -0.016 0.000 2.613 219 G HA2 0.346 4.308 3.960 0.003 0.000 0.303 219 G HA3 0.346 4.308 3.960 0.003 0.000 0.303 219 G C 0.778 175.671 174.900 -0.011 0.000 1.312 219 G CA -0.126 44.970 45.100 -0.006 0.000 1.036 219 G HN 0.191 nan 8.290 nan 0.000 0.513 220 V N -2.556 117.356 119.914 -0.003 0.000 2.913 220 V HA 0.078 4.200 4.120 0.003 0.000 0.260 220 V C 1.015 177.102 176.094 -0.012 0.000 1.098 220 V CA 1.275 63.572 62.300 -0.004 0.000 1.121 220 V CB -1.185 30.641 31.823 0.005 0.000 0.714 220 V HN 0.396 nan 8.190 nan 0.000 0.487 221 T N 2.989 117.533 114.554 -0.016 0.000 2.770 221 T HA 0.403 4.755 4.350 0.003 0.000 0.297 221 T C -0.218 174.435 174.700 -0.079 0.000 0.997 221 T CA -0.536 61.541 62.100 -0.040 0.000 0.949 221 T CB 1.004 69.862 68.868 -0.018 0.000 0.941 221 T HN 0.270 nan 8.240 nan 0.000 0.457 222 K N 3.192 123.530 120.400 -0.102 0.000 2.248 222 K HA 0.495 4.816 4.320 0.003 0.000 0.281 222 K C -0.557 175.917 176.600 -0.210 0.000 1.054 222 K CA -0.538 55.668 56.287 -0.135 0.000 0.903 222 K CB 1.646 34.082 32.500 -0.107 0.000 1.077 222 K HN 0.311 nan 8.250 nan 0.000 0.474 223 V N 5.234 124.995 119.914 -0.255 0.000 2.459 223 V HA 0.259 4.381 4.120 0.003 0.000 0.295 223 V C -2.224 173.644 176.094 -0.377 0.000 1.029 223 V CA -2.392 59.697 62.300 -0.352 0.000 0.874 223 V CB 1.747 33.343 31.823 -0.378 0.000 0.985 223 V HN 0.550 nan 8.190 nan 0.000 0.438 224 P HA 0.084 nan 4.420 nan 0.000 0.266 224 P C -0.869 176.088 177.300 -0.573 0.000 1.195 224 P CA 0.142 62.822 63.100 -0.699 0.000 0.768 224 P CB 0.364 31.387 31.700 -1.130 0.000 0.838 225 Q N 3.220 122.685 119.800 -0.559 0.000 2.325 225 Q HA 0.455 4.797 4.340 0.003 0.000 0.270 225 Q C -1.225 174.585 176.000 -0.317 0.000 1.020 225 Q CA -0.695 54.887 55.803 -0.368 0.000 0.785 225 Q CB 1.146 29.717 28.738 -0.278 0.000 1.259 225 Q HN 0.422 nan 8.270 nan 0.000 0.452 226 M N 5.594 125.060 119.600 -0.223 0.000 2.144 226 M HA 0.397 4.879 4.480 0.003 0.000 0.356 226 M C -1.288 174.903 176.300 -0.182 0.000 1.217 226 M CA -0.471 54.716 55.300 -0.188 0.000 1.087 226 M CB 0.609 33.032 32.600 -0.295 0.000 1.609 226 M HN 0.645 nan 8.290 nan 0.000 0.467 227 I N 3.582 124.049 120.570 -0.172 0.000 2.315 227 I HA 0.181 4.353 4.170 0.003 0.000 0.291 227 I C 0.360 176.241 176.117 -0.395 0.000 1.006 227 I CA -0.306 60.880 61.300 -0.189 0.000 1.265 227 I CB 1.695 39.682 38.000 -0.022 0.000 1.387 227 I HN 0.653 nan 8.210 nan 0.000 0.475 228 S N 3.561 119.109 115.700 -0.253 0.000 2.576 228 S HA 0.104 4.576 4.470 0.003 0.000 0.276 228 S C 1.281 175.753 174.600 -0.214 0.000 1.339 228 S CA -0.296 57.757 58.200 -0.244 0.000 1.039 228 S CB 1.051 64.207 63.200 -0.074 0.000 0.902 228 S HN 0.709 nan 8.310 nan 0.000 0.516 229 T N 4.151 118.614 114.554 -0.151 0.000 2.821 229 T HA -0.011 4.340 4.350 0.003 0.000 0.267 229 T C 1.040 175.906 174.700 0.278 0.000 1.046 229 T CA 1.010 63.200 62.100 0.149 0.000 1.139 229 T CB -0.187 68.868 68.868 0.312 0.000 0.871 229 T HN 0.416 nan 8.240 nan 0.000 0.454 230 L N 1.307 122.678 121.223 0.247 0.000 2.672 230 L HA 0.451 4.792 4.340 0.003 0.000 0.236 230 L C 1.005 177.936 176.870 0.103 0.000 1.186 230 L CA -0.517 54.426 54.840 0.171 0.000 0.977 230 L CB -1.618 40.547 42.059 0.175 0.000 1.203 230 L HN 0.090 nan 8.230 nan 0.000 0.448 231 A N -1.153 121.726 122.820 0.098 0.000 2.448 231 A HA 0.277 4.598 4.320 0.003 0.000 0.239 231 A C 1.567 179.186 177.584 0.058 0.000 1.080 231 A CA 0.472 52.551 52.037 0.070 0.000 0.779 231 A CB 0.300 19.340 19.000 0.065 0.000 1.026 231 A HN 0.331 nan 8.150 nan 0.000 0.499 232 S N -0.358 115.369 115.700 0.045 0.000 2.345 232 S HA -0.080 4.392 4.470 0.003 0.000 0.219 232 S C 0.986 175.606 174.600 0.033 0.000 1.031 232 S CA 0.935 59.152 58.200 0.027 0.000 0.984 232 S CB -0.415 62.800 63.200 0.026 0.000 0.874 232 S HN 0.795 nan 8.310 nan 0.000 0.451 233 C N 2.613 121.936 119.300 0.039 0.000 2.633 233 C HA 0.511 4.973 4.460 0.003 0.000 0.345 233 C C 1.312 176.337 174.990 0.059 0.000 1.384 233 C CA -1.084 57.958 59.018 0.040 0.000 2.418 233 C CB 0.232 27.992 27.740 0.034 0.000 2.425 233 C HN 0.631 nan 8.230 nan 0.000 0.705 234 S N 0.856 116.589 115.700 0.054 0.000 2.632 234 S HA 0.318 4.790 4.470 0.003 0.000 0.271 234 S C -2.119 172.526 174.600 0.075 0.000 1.260 234 S CA -0.803 57.436 58.200 0.066 0.000 1.010 234 S CB 0.938 64.165 63.200 0.044 0.000 0.965 234 S HN 0.534 nan 8.310 nan 0.000 0.534 235 P HA -0.211 nan 4.420 nan 0.000 0.213 235 P C 1.588 178.913 177.300 0.042 0.000 1.170 235 P CA 1.912 65.067 63.100 0.091 0.000 0.902 235 P CB -0.119 31.583 31.700 0.003 0.000 0.789 236 E N 0.968 121.176 120.200 0.014 0.000 2.097 236 E HA -0.280 4.072 4.350 0.003 0.000 0.196 236 E C 1.899 178.505 176.600 0.011 0.000 1.000 236 E CA 1.641 58.044 56.400 0.005 0.000 0.804 236 E CB -1.098 28.601 29.700 -0.002 0.000 0.740 236 E HN 0.428 nan 8.360 nan 0.000 0.454 237 E N 1.144 121.354 120.200 0.017 0.000 2.150 237 E HA -0.155 4.196 4.350 0.003 0.000 0.193 237 E C 2.308 178.917 176.600 0.013 0.000 0.985 237 E CA 1.188 57.597 56.400 0.014 0.000 0.814 237 E CB -0.416 29.293 29.700 0.015 0.000 0.752 237 E HN 0.436 nan 8.360 nan 0.000 0.466 238 I N 1.233 121.817 120.570 0.024 0.000 2.202 238 I HA -0.208 3.963 4.170 0.003 0.000 0.242 238 I C 2.545 178.666 176.117 0.007 0.000 1.091 238 I CA 1.029 62.340 61.300 0.019 0.000 1.368 238 I CB -0.220 37.804 38.000 0.040 0.000 1.058 238 I HN 0.098 nan 8.210 nan 0.000 0.410 239 I N 0.619 121.198 120.570 0.015 0.000 2.394 239 I HA -0.255 3.917 4.170 0.003 0.000 0.251 239 I C 2.580 178.692 176.117 -0.008 0.000 1.136 239 I CA 1.295 62.596 61.300 0.003 0.000 1.425 239 I CB -0.361 37.645 38.000 0.010 0.000 1.079 239 I HN 0.324 nan 8.210 nan 0.000 0.425 240 E N 1.622 121.820 120.200 -0.004 0.000 2.208 240 E HA -0.169 4.183 4.350 0.003 0.000 0.193 240 E C 2.156 178.750 176.600 -0.010 0.000 0.988 240 E CA 0.965 57.361 56.400 -0.007 0.000 0.828 240 E CB 0.086 29.784 29.700 -0.003 0.000 0.763 240 E HN 0.468 nan 8.360 nan 0.000 0.478 241 A N 1.012 123.826 122.820 -0.011 0.000 2.119 241 A HA 0.244 4.566 4.320 0.003 0.000 0.217 241 A C 1.288 178.858 177.584 -0.024 0.000 1.153 241 A CA 0.621 52.649 52.037 -0.015 0.000 0.692 241 A CB -0.324 18.668 19.000 -0.013 0.000 0.799 241 A HN 0.311 nan 8.150 nan 0.000 0.458 242 A N 1.257 124.058 122.820 -0.031 0.000 2.537 242 A HA 0.389 4.710 4.320 0.003 0.000 0.260 242 A C -0.650 176.912 177.584 -0.036 0.000 1.082 242 A CA -0.421 51.590 52.037 -0.044 0.000 0.765 242 A CB 0.056 19.026 19.000 -0.050 0.000 1.019 242 A HN 0.350 nan 8.150 nan 0.000 0.507 243 P HA 0.020 nan 4.420 nan 0.000 0.235 243 P C 0.443 177.725 177.300 -0.029 0.000 1.177 243 P CA 0.631 63.714 63.100 -0.029 0.000 0.785 243 P CB 0.417 32.101 31.700 -0.026 0.000 0.885 244 S N -0.236 115.441 115.700 -0.038 0.000 2.503 244 S HA 0.254 4.726 4.470 0.003 0.000 0.301 244 S C 0.658 175.236 174.600 -0.037 0.000 1.087 244 S CA -0.619 57.559 58.200 -0.036 0.000 1.042 244 S CB 1.227 64.402 63.200 -0.042 0.000 1.043 244 S HN -0.182 nan 8.310 nan 0.000 0.489 245 D N 2.502 122.886 120.400 -0.027 0.000 2.317 245 D HA 0.052 4.693 4.640 0.003 0.000 0.211 245 D C 1.132 177.416 176.300 -0.026 0.000 0.966 245 D CA 0.770 54.756 54.000 -0.024 0.000 0.876 245 D CB 0.361 41.152 40.800 -0.015 0.000 0.927 245 D HN 0.566 nan 8.370 nan 0.000 0.519 246 K N 0.460 120.843 120.400 -0.028 0.000 2.296 246 K HA -0.031 4.291 4.320 0.003 0.000 0.200 246 K C 1.190 177.760 176.600 -0.050 0.000 1.048 246 K CA 0.073 56.344 56.287 -0.027 0.000 0.966 246 K CB 0.148 32.637 32.500 -0.019 0.000 0.754 246 K HN 0.296 nan 8.250 nan 0.000 0.466 247 Q N 2.000 121.756 119.800 -0.072 0.000 2.373 247 Q HA 0.215 4.557 4.340 0.003 0.000 0.255 247 Q C -0.155 175.763 176.000 -0.137 0.000 0.980 247 Q CA -0.376 55.357 55.803 -0.118 0.000 0.882 247 Q CB 0.716 29.378 28.738 -0.128 0.000 1.249 247 Q HN 0.245 nan 8.270 nan 0.000 0.438 248 I N -0.995 119.446 120.570 -0.215 0.000 2.648 248 I HA 0.481 4.653 4.170 0.003 0.000 0.304 248 I C -1.210 174.674 176.117 -0.388 0.000 1.009 248 I CA -1.143 60.008 61.300 -0.249 0.000 1.114 248 I CB 2.185 40.034 38.000 -0.252 0.000 1.293 248 I HN 0.735 nan 8.210 nan 0.000 0.449 249 Q N 4.183 123.805 119.800 -0.297 0.000 2.372 249 Q HA 0.500 4.842 4.340 0.003 0.000 0.273 249 Q C -1.935 174.017 176.000 -0.081 0.000 1.078 249 Q CA -0.633 55.010 55.803 -0.267 0.000 0.806 249 Q CB 2.741 31.420 28.738 -0.098 0.000 1.332 249 Q HN 0.561 nan 8.270 nan 0.000 0.435 250 W N 1.170 122.439 121.300 -0.052 0.000 2.761 250 W HA 0.387 5.049 4.660 0.004 0.000 0.340 250 W C -0.916 175.616 176.519 0.021 0.000 1.072 250 W CA -1.152 56.198 57.345 0.008 0.000 1.215 250 W CB 0.877 30.306 29.460 -0.052 0.000 1.420 250 W HN 0.596 nan 8.180 nan 0.000 0.519 251 Y N 2.783 123.223 120.300 0.233 0.000 2.331 251 Y HA 0.189 4.741 4.550 0.002 0.000 0.338 251 Y C 0.418 176.380 175.900 0.102 0.000 0.992 251 Y CA -0.366 57.801 58.100 0.112 0.000 1.121 251 Y CB 1.083 39.591 38.460 0.079 0.000 1.184 251 Y HN 0.220 nan 8.280 nan 0.000 0.469 252 Q N 6.663 126.139 119.800 -0.541 0.000 2.274 252 Q HA 0.313 4.654 4.340 0.003 0.000 0.256 252 Q C -2.126 173.629 176.000 -0.409 0.000 0.927 252 Q CA -0.681 54.912 55.803 -0.350 0.000 0.939 252 Q CB 1.595 30.097 28.738 -0.393 0.000 1.201 252 Q HN 0.808 nan 8.270 nan 0.000 0.426 253 L N 4.946 126.076 121.223 -0.155 0.000 2.346 253 L HA 0.492 4.833 4.340 0.003 0.000 0.274 253 L C -1.891 174.921 176.870 -0.098 0.000 1.007 253 L CA -0.531 54.298 54.840 -0.018 0.000 0.818 253 L CB 1.512 43.649 42.059 0.129 0.000 1.284 253 L HN 0.526 nan 8.230 nan 0.000 0.424 254 Y N 3.527 123.874 120.300 0.079 0.000 2.335 254 Y HA 0.529 5.080 4.550 0.003 0.000 0.338 254 Y C -0.194 175.703 175.900 -0.005 0.000 0.977 254 Y CA -0.780 57.355 58.100 0.058 0.000 1.114 254 Y CB 1.967 40.502 38.460 0.124 0.000 1.182 254 Y HN 0.308 nan 8.280 nan 0.000 0.463 255 V N 4.851 124.853 119.914 0.147 0.000 2.488 255 V HA 0.097 4.219 4.120 0.003 0.000 0.277 255 V C 0.361 176.438 176.094 -0.027 0.000 1.046 255 V CA -0.825 61.495 62.300 0.033 0.000 0.986 255 V CB 0.589 32.420 31.823 0.014 0.000 0.989 255 V HN 0.697 nan 8.190 nan 0.000 0.475 256 N N 3.042 121.677 118.700 -0.109 0.000 2.525 256 N HA 0.112 4.854 4.740 0.003 0.000 0.271 256 N C 1.225 176.672 175.510 -0.104 0.000 1.194 256 N CA 0.102 53.037 53.050 -0.191 0.000 0.964 256 N CB 1.699 40.015 38.487 -0.285 0.000 1.126 256 N HN 0.616 nan 8.380 nan 0.000 0.452 257 S N 0.542 116.189 115.700 -0.088 0.000 2.399 257 S HA -0.148 4.323 4.470 0.003 0.000 0.231 257 S C 0.343 174.916 174.600 -0.045 0.000 1.022 257 S CA 0.826 58.998 58.200 -0.046 0.000 0.983 257 S CB -0.118 63.066 63.200 -0.026 0.000 0.803 257 S HN 0.618 nan 8.310 nan 0.000 0.480 258 D N 1.103 121.465 120.400 -0.063 0.000 2.468 258 D HA 0.136 4.778 4.640 0.003 0.000 0.218 258 D C 0.842 177.108 176.300 -0.057 0.000 1.155 258 D CA -0.303 53.666 54.000 -0.050 0.000 0.924 258 D CB 0.314 41.085 40.800 -0.049 0.000 1.029 258 D HN -0.106 nan 8.370 nan 0.000 0.515 259 R N 2.944 123.419 120.500 -0.041 0.000 2.200 259 R HA -0.143 4.199 4.340 0.003 0.000 0.234 259 R C 1.778 178.058 176.300 -0.034 0.000 1.127 259 R CA 0.545 56.623 56.100 -0.037 0.000 0.989 259 R CB -0.339 29.947 30.300 -0.025 0.000 0.869 259 R HN 0.502 nan 8.270 nan 0.000 0.459 260 K N 1.032 121.413 120.400 -0.031 0.000 2.026 260 K HA -0.087 4.235 4.320 0.003 0.000 0.208 260 K C 2.065 178.646 176.600 -0.032 0.000 1.048 260 K CA 1.220 57.492 56.287 -0.026 0.000 0.929 260 K CB -0.118 32.370 32.500 -0.020 0.000 0.713 260 K HN 0.064 nan 8.250 nan 0.000 0.439 261 I N 0.940 121.485 120.570 -0.043 0.000 2.151 261 I HA -0.304 3.867 4.170 0.003 0.000 0.243 261 I C 2.217 178.303 176.117 -0.053 0.000 1.080 261 I CA 1.656 62.926 61.300 -0.051 0.000 1.339 261 I CB -0.576 37.376 38.000 -0.080 0.000 1.039 261 I HN 0.296 nan 8.210 nan 0.000 0.409 262 T N 0.016 114.535 114.554 -0.058 0.000 2.737 262 T HA -0.168 4.184 4.350 0.003 0.000 0.265 262 T C 1.561 176.245 174.700 -0.028 0.000 1.038 262 T CA 1.498 63.574 62.100 -0.039 0.000 1.144 262 T CB -0.316 68.530 68.868 -0.036 0.000 0.866 262 T HN 0.314 nan 8.240 nan 0.000 0.434 263 D N 1.363 121.746 120.400 -0.027 0.000 2.123 263 D HA -0.113 4.528 4.640 0.003 0.000 0.196 263 D C 1.903 178.186 176.300 -0.029 0.000 0.992 263 D CA 1.090 55.075 54.000 -0.024 0.000 0.833 263 D CB -0.319 40.468 40.800 -0.020 0.000 0.954 263 D HN 0.373 nan 8.370 nan 0.000 0.455 264 D N 0.250 120.631 120.400 -0.031 0.000 2.123 264 D HA -0.102 4.539 4.640 0.003 0.000 0.200 264 D C 2.219 178.489 176.300 -0.050 0.000 0.976 264 D CA 0.177 54.157 54.000 -0.034 0.000 0.831 264 D CB -0.376 40.408 40.800 -0.028 0.000 0.974 264 D HN 0.131 nan 8.370 nan 0.000 0.469 265 L N 0.945 122.136 121.223 -0.054 0.000 2.079 265 L HA -0.140 4.202 4.340 0.003 0.000 0.210 265 L C 2.148 178.938 176.870 -0.134 0.000 1.081 265 L CA 1.302 56.089 54.840 -0.090 0.000 0.752 265 L CB -0.444 41.583 42.059 -0.054 0.000 0.896 265 L HN -0.142 nan 8.230 nan 0.000 0.433 266 V N -0.291 119.575 119.914 -0.079 0.000 2.307 266 V HA -0.279 3.843 4.120 0.003 0.000 0.245 266 V C 2.570 178.621 176.094 -0.072 0.000 1.045 266 V CA 1.996 64.255 62.300 -0.069 0.000 1.024 266 V CB -0.650 31.157 31.823 -0.026 0.000 0.651 266 V HN 0.457 nan 8.190 nan 0.000 0.449 267 K N 0.308 120.675 120.400 -0.055 0.000 2.063 267 K HA -0.253 4.068 4.320 0.003 0.000 0.208 267 K C 2.088 178.652 176.600 -0.060 0.000 1.048 267 K CA 1.906 58.166 56.287 -0.046 0.000 0.928 267 K CB -0.390 32.089 32.500 -0.035 0.000 0.713 267 K HN 0.437 nan 8.250 nan 0.000 0.442 268 N N 1.141 119.793 118.700 -0.081 0.000 2.058 268 N HA -0.158 4.583 4.740 0.003 0.000 0.191 268 N C 1.788 177.224 175.510 -0.123 0.000 1.037 268 N CA 1.868 54.862 53.050 -0.093 0.000 0.848 268 N CB -0.210 38.217 38.487 -0.099 0.000 1.021 268 N HN 0.087 nan 8.380 nan 0.000 0.422 269 V N -1.230 118.563 119.914 -0.203 0.000 2.490 269 V HA -0.099 4.023 4.120 0.003 0.000 0.250 269 V C 2.117 178.153 176.094 -0.097 0.000 1.061 269 V CA 2.133 64.296 62.300 -0.229 0.000 1.064 269 V CB -0.924 30.602 31.823 -0.495 0.000 0.670 269 V HN 0.392 nan 8.190 nan 0.000 0.461 270 E N 1.368 121.526 120.200 -0.070 0.000 2.072 270 E HA -0.168 4.184 4.350 0.003 0.000 0.191 270 E C 2.363 178.950 176.600 -0.022 0.000 0.985 270 E CA 1.822 58.207 56.400 -0.026 0.000 0.801 270 E CB -0.276 29.411 29.700 -0.022 0.000 0.750 270 E HN 0.709 nan 8.360 nan 0.000 0.452 271 K N 0.972 121.352 120.400 -0.033 0.000 2.057 271 K HA -0.088 4.233 4.320 0.003 0.000 0.207 271 K C 2.022 178.608 176.600 -0.022 0.000 1.049 271 K CA 1.526 57.798 56.287 -0.025 0.000 0.931 271 K CB -1.146 31.337 32.500 -0.029 0.000 0.714 271 K HN 0.198 nan 8.250 nan 0.000 0.440 272 L N -1.022 120.181 121.223 -0.033 0.000 2.362 272 L HA 0.079 4.420 4.340 0.003 0.000 0.219 272 L C 1.805 178.670 176.870 -0.008 0.000 1.134 272 L CA 0.861 55.686 54.840 -0.025 0.000 0.807 272 L CB -0.133 41.903 42.059 -0.039 0.000 0.927 272 L HN 0.695 nan 8.230 nan 0.000 0.447 273 G N 0.056 108.856 108.800 -0.000 0.000 2.138 273 G HA2 -0.218 3.744 3.960 0.003 0.000 0.193 273 G HA3 -0.218 3.744 3.960 0.003 0.000 0.193 273 G C 0.262 175.187 174.900 0.042 0.000 0.998 273 G CA -0.028 45.082 45.100 0.017 0.000 0.668 273 G HN 0.195 nan 8.290 nan 0.000 0.516 274 V N -1.715 118.236 119.914 0.062 0.000 2.715 274 V HA 0.585 4.707 4.120 0.003 0.000 0.299 274 V C 1.376 177.567 176.094 0.161 0.000 1.054 274 V CA 0.006 62.383 62.300 0.129 0.000 1.077 274 V CB 1.309 33.245 31.823 0.188 0.000 0.972 274 V HN 0.073 nan 8.190 nan 0.000 0.484 275 K N 2.617 123.171 120.400 0.256 0.000 2.459 275 K HA 0.505 4.826 4.320 0.003 0.000 0.193 275 K C 0.430 177.175 176.600 0.242 0.000 1.030 275 K CA 1.088 57.538 56.287 0.271 0.000 1.026 275 K CB 0.327 33.034 32.500 0.345 0.000 0.809 275 K HN 1.112 nan 8.250 nan 0.000 0.504 276 A N 0.392 123.365 122.820 0.256 0.000 2.597 276 A HA 0.581 4.902 4.320 0.003 0.000 0.292 276 A C -1.651 175.967 177.584 0.056 0.000 1.057 276 A CA -0.756 51.274 52.037 -0.012 0.000 0.674 276 A CB 0.865 19.614 19.000 -0.417 0.000 1.278 276 A HN 0.065 nan 8.150 nan 0.000 0.416 277 L N 1.090 122.268 121.223 -0.074 0.000 2.325 277 L HA 0.536 4.877 4.340 0.003 0.000 0.281 277 L C -1.488 175.308 176.870 -0.124 0.000 1.004 277 L CA -0.264 54.590 54.840 0.022 0.000 0.823 277 L CB 1.306 43.374 42.059 0.014 0.000 1.236 277 L HN 0.668 nan 8.230 nan 0.000 0.415 278 F N 3.177 123.026 119.950 -0.169 0.000 2.334 278 F HA 0.269 4.797 4.527 0.003 0.000 0.367 278 F C 0.329 176.026 175.800 -0.171 0.000 1.115 278 F CA -0.599 57.272 58.000 -0.215 0.000 1.116 278 F CB 1.658 40.497 39.000 -0.267 0.000 1.230 278 F HN 0.098 nan 8.300 nan 0.000 0.484 279 V N 4.462 124.357 119.914 -0.033 0.000 2.385 279 V HA 0.417 4.539 4.120 0.003 0.000 0.269 279 V C 0.092 176.151 176.094 -0.057 0.000 1.043 279 V CA -0.095 62.176 62.300 -0.049 0.000 0.906 279 V CB 0.833 32.627 31.823 -0.049 0.000 0.995 279 V HN 0.713 nan 8.190 nan 0.000 0.467 280 T N 6.674 121.164 114.554 -0.105 0.000 2.814 280 T HA 0.293 4.645 4.350 0.003 0.000 0.297 280 T C 0.841 175.573 174.700 0.054 0.000 0.956 280 T CA 0.378 62.443 62.100 -0.059 0.000 1.123 280 T CB 1.131 69.878 68.868 -0.201 0.000 0.902 280 T HN 1.184 nan 8.240 nan 0.000 0.528 281 V N -0.084 119.860 119.914 0.050 0.000 3.380 281 V HA 0.254 4.376 4.120 0.003 0.000 0.307 281 V C 0.822 176.957 176.094 0.068 0.000 1.434 281 V CA -0.290 62.028 62.300 0.030 0.000 1.075 281 V CB -0.007 31.765 31.823 -0.085 0.000 0.954 281 V HN 0.755 nan 8.190 nan 0.000 0.444 282 D N 1.232 121.716 120.400 0.140 0.000 2.368 282 D HA 0.420 5.062 4.640 0.003 0.000 0.218 282 D C 0.905 177.277 176.300 0.121 0.000 1.112 282 D CA 0.657 54.739 54.000 0.137 0.000 0.834 282 D CB 0.691 41.598 40.800 0.179 0.000 0.953 282 D HN 0.542 nan 8.370 nan 0.000 0.505 283 A N 1.376 124.282 122.820 0.144 0.000 2.795 283 A HA 0.330 4.652 4.320 0.003 0.000 0.282 283 A C -1.479 176.119 177.584 0.024 0.000 0.964 283 A CA -0.691 51.377 52.037 0.052 0.000 1.045 283 A CB 0.512 19.555 19.000 0.073 0.000 1.174 283 A HN 0.021 nan 8.150 nan 0.000 0.493 284 P HA -0.051 nan 4.420 nan 0.000 0.225 284 P C 0.614 177.903 177.300 -0.019 0.000 1.148 284 P CA 1.239 64.343 63.100 0.006 0.000 0.779 284 P CB 0.371 32.075 31.700 0.007 0.000 0.780 285 S N -0.965 114.718 115.700 -0.028 0.000 2.569 285 S HA 0.415 4.887 4.470 0.003 0.000 0.280 285 S C -1.076 173.488 174.600 -0.061 0.000 1.111 285 S CA -0.926 57.252 58.200 -0.037 0.000 0.887 285 S CB 0.938 64.126 63.200 -0.019 0.000 1.095 285 S HN -0.099 nan 8.310 nan 0.000 0.476 286 L N 3.666 124.849 121.223 -0.065 0.000 2.319 286 L HA 0.479 4.820 4.340 0.003 0.000 0.280 286 L C 0.966 177.794 176.870 -0.070 0.000 1.099 286 L CA -0.022 54.768 54.840 -0.083 0.000 0.828 286 L CB 0.287 42.304 42.059 -0.071 0.000 1.150 286 L HN 0.969 nan 8.230 nan 0.000 0.442 287 G N 3.803 112.546 108.800 -0.095 0.000 2.527 287 G HA2 0.076 4.038 3.960 0.003 0.000 0.248 287 G HA3 0.076 4.038 3.960 0.003 0.000 0.248 287 G C -0.219 174.646 174.900 -0.057 0.000 1.231 287 G CA -0.372 44.685 45.100 -0.072 0.000 0.838 287 G HN 0.730 nan 8.290 nan 0.000 0.570 288 Q N 0.689 120.468 119.800 -0.035 0.000 2.402 288 Q HA 0.121 4.463 4.340 0.003 0.000 0.238 288 Q C -0.055 175.924 176.000 -0.036 0.000 1.126 288 Q CA 0.000 55.788 55.803 -0.027 0.000 0.904 288 Q CB 0.527 29.263 28.738 -0.004 0.000 1.357 288 Q HN 0.388 nan 8.270 nan 0.000 0.491 289 R N 2.584 123.053 120.500 -0.051 0.000 2.296 289 R HA 0.082 4.424 4.340 0.003 0.000 0.327 289 R C 0.543 176.813 176.300 -0.049 0.000 1.137 289 R CA -0.107 55.953 56.100 -0.066 0.000 1.020 289 R CB 0.470 30.714 30.300 -0.094 0.000 1.110 289 R HN 0.601 nan 8.270 nan 0.000 0.499 290 E N 1.890 122.073 120.200 -0.030 0.000 2.150 290 E HA -0.208 4.144 4.350 0.003 0.000 0.193 290 E C 0.917 177.509 176.600 -0.013 0.000 0.985 290 E CA 1.109 57.503 56.400 -0.010 0.000 0.814 290 E CB 0.159 29.870 29.700 0.019 0.000 0.752 290 E HN 0.386 nan 8.360 nan 0.000 0.466 291 K N 0.893 121.279 120.400 -0.023 0.000 2.097 291 K HA -0.161 4.161 4.320 0.003 0.000 0.206 291 K C 1.971 178.555 176.600 -0.027 0.000 1.049 291 K CA 1.274 57.553 56.287 -0.013 0.000 0.933 291 K CB 0.007 32.486 32.500 -0.036 0.000 0.717 291 K HN 0.082 nan 8.250 nan 0.000 0.442 292 D N 0.614 120.986 120.400 -0.047 0.000 2.097 292 D HA -0.120 4.522 4.640 0.003 0.000 0.197 292 D C 1.889 178.122 176.300 -0.112 0.000 0.984 292 D CA 1.220 55.191 54.000 -0.048 0.000 0.826 292 D CB 0.128 40.916 40.800 -0.021 0.000 0.973 292 D HN 0.171 nan 8.370 nan 0.000 0.460 293 M N 0.399 119.918 119.600 -0.135 0.000 2.159 293 M HA -0.148 4.333 4.480 0.003 0.000 0.263 293 M C 2.223 178.255 176.300 -0.445 0.000 1.063 293 M CA 1.246 56.382 55.300 -0.274 0.000 1.110 293 M CB -0.074 32.431 32.600 -0.160 0.000 1.374 293 M HN -0.123 nan 8.290 nan 0.000 0.411 294 K N 0.190 120.496 120.400 -0.156 0.000 2.103 294 K HA -0.161 4.161 4.320 0.003 0.000 0.207 294 K C 1.877 178.444 176.600 -0.055 0.000 1.048 294 K CA 1.148 57.439 56.287 0.007 0.000 0.930 294 K CB -0.307 32.250 32.500 0.096 0.000 0.716 294 K HN 0.173 nan 8.250 nan 0.000 0.444 295 L N 1.578 122.743 121.223 -0.096 0.000 2.083 295 L HA -0.153 4.188 4.340 0.003 0.000 0.209 295 L C 1.221 178.018 176.870 -0.122 0.000 1.083 295 L CA 1.722 56.524 54.840 -0.063 0.000 0.752 295 L CB -0.273 41.759 42.059 -0.045 0.000 0.899 295 L HN -0.010 nan 8.230 nan 0.000 0.433 296 K N -0.822 119.401 120.400 -0.295 0.000 2.836 296 K HA 0.014 4.336 4.320 0.003 0.000 0.236 296 K C -0.663 175.753 176.600 -0.306 0.000 1.015 296 K CA 0.076 56.179 56.287 -0.307 0.000 1.194 296 K CB -0.230 32.060 32.500 -0.351 0.000 1.002 296 K HN 0.066 nan 8.250 nan 0.000 0.479 297 F N -0.144 119.809 119.950 0.004 0.000 2.566 297 F HA 0.139 4.668 4.527 0.003 0.000 0.352 297 F C 0.124 175.927 175.800 0.005 0.000 1.534 297 F CA -1.155 56.848 58.000 0.004 0.000 1.097 297 F CB 0.103 39.107 39.000 0.007 0.000 1.488 297 F HN -0.120 nan 8.300 nan 0.000 0.562 319 S N 1.418 117.121 115.700 0.006 0.000 2.660 319 S HA 0.008 4.480 4.470 0.003 0.000 0.223 319 S C 1.433 176.034 174.600 0.001 0.000 0.963 319 S CA 0.779 58.981 58.200 0.003 0.000 0.932 319 S CB -0.569 62.633 63.200 0.004 0.000 0.775 319 S HN 0.735 nan 8.310 nan 0.000 0.531 320 R N 0.586 121.087 120.500 0.001 0.000 2.280 320 R HA 0.312 4.653 4.340 0.003 0.000 0.207 320 R C 1.763 178.057 176.300 -0.010 0.000 1.043 320 R CA 0.913 57.012 56.100 -0.002 0.000 1.006 320 R CB -0.512 29.790 30.300 0.003 0.000 0.885 320 R HN 0.390 nan 8.270 nan 0.000 0.467 321 A N 1.187 124.000 122.820 -0.011 0.000 2.218 321 A HA 0.281 4.603 4.320 0.003 0.000 0.209 321 A C 0.721 178.289 177.584 -0.026 0.000 1.168 321 A CA -0.118 51.906 52.037 -0.021 0.000 0.804 321 A CB 0.085 19.074 19.000 -0.019 0.000 0.834 321 A HN 0.183 nan 8.150 nan 0.000 0.482 322 L N 0.709 121.922 121.223 -0.017 0.000 2.360 322 L HA 0.517 4.858 4.340 0.003 0.000 0.271 322 L C 0.118 176.982 176.870 -0.010 0.000 1.057 322 L CA -0.444 54.387 54.840 -0.015 0.000 0.803 322 L CB 1.812 43.867 42.059 -0.006 0.000 1.207 322 L HN 0.274 nan 8.230 nan 0.000 0.445 323 S N -0.753 114.946 115.700 -0.002 0.000 2.614 323 S HA 0.235 4.707 4.470 0.003 0.000 0.275 323 S C 0.111 174.742 174.600 0.052 0.000 1.161 323 S CA -1.018 57.198 58.200 0.026 0.000 0.969 323 S CB 1.645 64.860 63.200 0.025 0.000 1.059 323 S HN 0.737 nan 8.310 nan 0.000 0.482 324 K N 1.462 121.896 120.400 0.056 0.000 2.360 324 K HA -0.131 4.191 4.320 0.003 0.000 0.201 324 K C 1.252 177.882 176.600 0.051 0.000 1.046 324 K CA 1.157 57.468 56.287 0.041 0.000 0.940 324 K CB -0.569 31.950 32.500 0.032 0.000 0.748 324 K HN 0.512 nan 8.250 nan 0.000 0.465 325 F N 2.008 121.937 119.950 -0.036 0.000 2.161 325 F HA 0.022 4.551 4.527 0.002 0.000 0.300 325 F C 0.802 176.574 175.800 -0.047 0.000 1.089 325 F CA 1.047 59.027 58.000 -0.034 0.000 1.282 325 F CB 0.281 39.251 39.000 -0.049 0.000 1.010 325 F HN -0.122 nan 8.300 nan 0.000 0.485 326 I N 0.904 121.519 120.570 0.074 0.000 2.390 326 I HA 0.114 4.285 4.170 0.003 0.000 0.283 326 I C -0.803 175.305 176.117 -0.015 0.000 1.016 326 I CA -0.890 60.397 61.300 -0.023 0.000 1.151 326 I CB 0.773 38.671 38.000 -0.170 0.000 1.293 326 I HN -0.196 nan 8.210 nan 0.000 0.458 327 D N 9.618 130.011 120.400 -0.013 0.000 2.363 327 D HA 0.063 4.705 4.640 0.003 0.000 0.263 327 D C -1.274 175.023 176.300 -0.004 0.000 1.258 327 D CA -1.731 52.263 54.000 -0.011 0.000 0.907 327 D CB 1.192 41.981 40.800 -0.018 0.000 1.107 327 D HN 0.302 nan 8.370 nan 0.000 0.495 328 P HA -0.049 nan 4.420 nan 0.000 0.245 328 P C 0.506 177.802 177.300 -0.006 0.000 1.212 328 P CA 0.333 63.430 63.100 -0.004 0.000 0.774 328 P CB 0.198 31.896 31.700 -0.004 0.000 0.999 329 S N -1.502 114.193 115.700 -0.008 0.000 2.557 329 S HA 0.128 4.599 4.470 0.003 0.000 0.223 329 S C 0.760 175.348 174.600 -0.019 0.000 0.969 329 S CA -0.547 57.648 58.200 -0.008 0.000 0.927 329 S CB -0.698 62.500 63.200 -0.004 0.000 0.806 329 S HN 0.041 nan 8.310 nan 0.000 0.489 330 L N 3.505 124.709 121.223 -0.031 0.000 2.525 330 L HA 0.197 4.539 4.340 0.003 0.000 0.278 330 L C 0.676 177.490 176.870 -0.093 0.000 1.218 330 L CA 0.712 55.518 54.840 -0.056 0.000 0.878 330 L CB 0.669 42.690 42.059 -0.063 0.000 1.127 330 L HN 0.591 nan 8.230 nan 0.000 0.492 331 T N -1.065 113.430 114.554 -0.097 0.000 2.804 331 T HA 0.258 4.609 4.350 0.003 0.000 0.290 331 T C 0.578 175.188 174.700 -0.150 0.000 1.099 331 T CA -0.742 61.288 62.100 -0.117 0.000 1.011 331 T CB 0.632 69.509 68.868 0.016 0.000 1.291 331 T HN 0.578 nan 8.240 nan 0.000 0.523 332 W N 0.938 122.245 121.300 0.011 0.000 2.338 332 W HA 0.024 4.686 4.660 0.002 0.000 0.304 332 W C 2.469 178.990 176.519 0.003 0.000 1.212 332 W CA 0.818 58.166 57.345 0.006 0.000 1.264 332 W CB -0.185 29.278 29.460 0.005 0.000 1.142 332 W HN 0.543 nan 8.180 nan 0.000 0.512 333 K N 0.284 120.805 120.400 0.202 0.000 2.044 333 K HA -0.194 4.127 4.320 0.003 0.000 0.210 333 K C 1.398 178.039 176.600 0.068 0.000 1.049 333 K CA 1.802 58.159 56.287 0.117 0.000 0.927 333 K CB -1.108 31.442 32.500 0.084 0.000 0.713 333 K HN 0.257 nan 8.250 nan 0.000 0.443 334 D N 0.742 121.163 120.400 0.034 0.000 2.149 334 D HA -0.150 4.491 4.640 0.003 0.000 0.198 334 D C 1.893 178.195 176.300 0.002 0.000 0.990 334 D CA 0.834 54.837 54.000 0.005 0.000 0.839 334 D CB 0.031 40.818 40.800 -0.022 0.000 0.948 334 D HN 0.084 nan 8.370 nan 0.000 0.460 335 I N 1.442 122.014 120.570 0.003 0.000 2.315 335 I HA -0.153 4.019 4.170 0.003 0.000 0.248 335 I C 2.269 178.411 176.117 0.041 0.000 1.117 335 I CA 0.904 62.208 61.300 0.006 0.000 1.404 335 I CB -0.987 37.012 38.000 -0.001 0.000 1.071 335 I HN 0.047 nan 8.210 nan 0.000 0.419 336 E N 0.699 120.945 120.200 0.076 0.000 2.085 336 E HA -0.241 4.111 4.350 0.003 0.000 0.194 336 E C 2.021 178.642 176.600 0.034 0.000 0.994 336 E CA 1.318 57.757 56.400 0.064 0.000 0.801 336 E CB -0.042 29.704 29.700 0.076 0.000 0.743 336 E HN 0.553 nan 8.360 nan 0.000 0.453 337 E N 0.727 120.944 120.200 0.028 0.000 2.107 337 E HA -0.120 4.232 4.350 0.003 0.000 0.191 337 E C 2.193 178.797 176.600 0.007 0.000 0.982 337 E CA 0.343 56.752 56.400 0.015 0.000 0.809 337 E CB -0.021 29.686 29.700 0.013 0.000 0.756 337 E HN 0.204 nan 8.360 nan 0.000 0.459 338 L N 1.350 122.575 121.223 0.004 0.000 2.083 338 L HA -0.209 4.132 4.340 0.003 0.000 0.209 338 L C 2.412 179.279 176.870 -0.005 0.000 1.083 338 L CA 1.339 56.176 54.840 -0.004 0.000 0.752 338 L CB -0.108 41.945 42.059 -0.010 0.000 0.899 338 L HN 0.063 nan 8.230 nan 0.000 0.433 339 K N 0.047 120.446 120.400 -0.001 0.000 2.152 339 K HA -0.224 4.098 4.320 0.003 0.000 0.206 339 K C 1.979 178.576 176.600 -0.004 0.000 1.048 339 K CA 1.452 57.736 56.287 -0.004 0.000 0.933 339 K CB 0.112 32.616 32.500 0.006 0.000 0.721 339 K HN 0.353 nan 8.250 nan 0.000 0.447 340 K N 0.081 120.481 120.400 0.000 0.000 2.243 340 K HA -0.041 4.280 4.320 0.003 0.000 0.201 340 K C 1.483 178.081 176.600 -0.003 0.000 1.051 340 K CA 0.879 57.165 56.287 -0.001 0.000 0.970 340 K CB 0.212 32.713 32.500 0.002 0.000 0.755 340 K HN 0.050 nan 8.250 nan 0.000 0.465 341 K N 0.317 120.714 120.400 -0.005 0.000 2.487 341 K HA 0.028 4.350 4.320 0.003 0.000 0.192 341 K C 0.458 177.053 176.600 -0.009 0.000 1.027 341 K CA 0.402 56.685 56.287 -0.007 0.000 1.054 341 K CB 0.546 33.042 32.500 -0.008 0.000 0.824 341 K HN -0.052 nan 8.250 nan 0.000 0.510 342 T N -0.584 113.964 114.554 -0.009 0.000 2.853 342 T HA 0.245 4.596 4.350 0.003 0.000 0.311 342 T C -0.606 174.087 174.700 -0.011 0.000 1.307 342 T CA -0.820 61.273 62.100 -0.011 0.000 1.019 342 T CB 1.476 70.337 68.868 -0.012 0.000 1.264 342 T HN -0.054 nan 8.240 nan 0.000 0.497 343 K N 1.701 122.095 120.400 -0.009 0.000 2.353 343 K HA 0.359 4.680 4.320 0.003 0.000 0.195 343 K C 0.417 177.011 176.600 -0.011 0.000 1.031 343 K CA -0.090 56.192 56.287 -0.008 0.000 1.079 343 K CB 0.244 32.742 32.500 -0.004 0.000 0.857 343 K HN 0.408 nan 8.250 nan 0.000 0.535 344 L N 3.123 124.339 121.223 -0.012 0.000 2.426 344 L HA 0.153 4.495 4.340 0.003 0.000 0.271 344 L C -2.213 174.628 176.870 -0.049 0.000 1.169 344 L CA -2.060 52.770 54.840 -0.016 0.000 0.836 344 L CB -0.016 42.041 42.059 -0.003 0.000 1.112 344 L HN -0.210 nan 8.230 nan 0.000 0.465 345 P HA 0.142 nan 4.420 nan 0.000 0.268 345 P C -0.713 176.474 177.300 -0.188 0.000 1.205 345 P CA 0.220 63.247 63.100 -0.121 0.000 0.771 345 P CB 0.558 32.173 31.700 -0.142 0.000 0.858 346 I N 2.264 122.722 120.570 -0.186 0.000 2.441 346 I HA 0.363 4.534 4.170 0.003 0.000 0.295 346 I C -0.455 175.476 176.117 -0.309 0.000 0.994 346 I CA -0.911 60.256 61.300 -0.222 0.000 1.144 346 I CB 1.911 39.838 38.000 -0.121 0.000 1.314 346 I HN -0.032 nan 8.210 nan 0.000 0.445 347 V N 6.902 126.536 119.914 -0.467 0.000 2.588 347 V HA 0.417 4.538 4.120 0.003 0.000 0.304 347 V C -0.069 175.847 176.094 -0.297 0.000 1.042 347 V CA -0.560 61.437 62.300 -0.505 0.000 0.877 347 V CB 2.205 33.344 31.823 -1.141 0.000 0.996 347 V HN 0.461 nan 8.190 nan 0.000 0.425 348 I N 4.536 125.027 120.570 -0.133 0.000 2.301 348 I HA 0.335 4.506 4.170 0.003 0.000 0.292 348 I C 0.336 176.452 176.117 -0.001 0.000 1.046 348 I CA -0.156 61.106 61.300 -0.064 0.000 1.282 348 I CB 0.717 38.698 38.000 -0.031 0.000 1.409 348 I HN 0.546 nan 8.210 nan 0.000 0.484 349 K N 5.709 126.121 120.400 0.020 0.000 2.248 349 K HA 0.499 4.821 4.320 0.003 0.000 0.281 349 K C 0.587 177.222 176.600 0.060 0.000 1.054 349 K CA -0.034 56.302 56.287 0.082 0.000 0.903 349 K CB 0.885 33.453 32.500 0.113 0.000 1.077 349 K HN 0.873 nan 8.250 nan 0.000 0.474 350 G N 2.315 111.165 108.800 0.084 0.000 2.147 350 G HA2 -0.159 3.803 3.960 0.003 0.000 0.128 350 G HA3 -0.159 3.803 3.960 0.003 0.000 0.128 350 G C -0.395 174.559 174.900 0.090 0.000 1.026 350 G CA -0.334 44.821 45.100 0.091 0.000 0.693 350 G HN 0.485 nan 8.290 nan 0.000 0.499 351 V N 0.468 120.440 119.914 0.097 0.000 2.614 351 V HA 0.436 4.558 4.120 0.003 0.000 0.291 351 V C 1.018 177.173 176.094 0.102 0.000 1.049 351 V CA 0.663 63.027 62.300 0.107 0.000 1.038 351 V CB 1.523 33.421 31.823 0.126 0.000 0.980 351 V HN 0.472 nan 8.190 nan 0.000 0.481 352 Q N 3.648 123.507 119.800 0.098 0.000 2.093 352 Q HA 0.300 4.641 4.340 0.003 0.000 0.217 352 Q C 0.171 176.217 176.000 0.077 0.000 0.785 352 Q CA -0.226 55.627 55.803 0.085 0.000 1.038 352 Q CB 0.893 29.681 28.738 0.083 0.000 1.190 352 Q HN 0.818 nan 8.270 nan 0.000 0.468 353 R N -1.974 118.576 120.500 0.082 0.000 2.710 353 R HA 0.432 4.774 4.340 0.003 0.000 0.270 353 R C -0.334 176.006 176.300 0.066 0.000 1.021 353 R CA -0.523 55.619 56.100 0.069 0.000 0.889 353 R CB 0.628 30.971 30.300 0.072 0.000 1.243 353 R HN -0.232 nan 8.270 nan 0.000 0.464 354 T N 1.170 115.752 114.554 0.047 0.000 2.821 354 T HA -0.104 4.248 4.350 0.003 0.000 0.267 354 T C 1.006 175.724 174.700 0.031 0.000 1.046 354 T CA 2.055 64.176 62.100 0.036 0.000 1.139 354 T CB -0.139 68.742 68.868 0.022 0.000 0.871 354 T HN 0.623 nan 8.240 nan 0.000 0.454 355 E N 1.345 121.563 120.200 0.029 0.000 2.130 355 E HA -0.142 4.209 4.350 0.003 0.000 0.196 355 E C 1.891 178.496 176.600 0.008 0.000 0.998 355 E CA 1.224 57.630 56.400 0.009 0.000 0.806 355 E CB -0.180 29.530 29.700 0.016 0.000 0.738 355 E HN 0.414 nan 8.360 nan 0.000 0.459 356 D N -0.678 119.775 120.400 0.088 0.000 2.289 356 D HA -0.032 4.609 4.640 0.003 0.000 0.207 356 D C 1.772 178.171 176.300 0.165 0.000 0.966 356 D CA 0.347 54.461 54.000 0.190 0.000 0.868 356 D CB 0.175 41.185 40.800 0.350 0.000 0.943 356 D HN 0.054 nan 8.370 nan 0.000 0.514 357 V N 1.116 121.088 119.914 0.098 0.000 2.379 357 V HA -0.166 3.955 4.120 0.003 0.000 0.245 357 V C 2.471 178.578 176.094 0.022 0.000 1.044 357 V CA 0.935 63.282 62.300 0.078 0.000 1.036 357 V CB -0.226 31.629 31.823 0.054 0.000 0.664 357 V HN 0.158 nan 8.190 nan 0.000 0.453 358 I N -0.322 120.236 120.570 -0.019 0.000 2.226 358 I HA -0.262 3.910 4.170 0.003 0.000 0.245 358 I C 2.533 178.568 176.117 -0.137 0.000 1.100 358 I CA 1.630 62.892 61.300 -0.063 0.000 1.374 358 I CB -0.417 37.544 38.000 -0.065 0.000 1.057 358 I HN 0.256 nan 8.210 nan 0.000 0.413 359 K N 0.870 121.123 120.400 -0.246 0.000 2.057 359 K HA -0.144 4.177 4.320 0.003 0.000 0.207 359 K C 2.312 178.660 176.600 -0.420 0.000 1.049 359 K CA 1.505 57.465 56.287 -0.545 0.000 0.931 359 K CB -0.282 31.508 32.500 -1.183 0.000 0.714 359 K HN 0.313 nan 8.250 nan 0.000 0.440 360 A N 1.566 124.313 122.820 -0.123 0.000 1.883 360 A HA -0.163 4.159 4.320 0.003 0.000 0.217 360 A C 2.389 179.995 177.584 0.037 0.000 1.186 360 A CA 1.990 54.118 52.037 0.151 0.000 0.624 360 A CB -0.813 18.332 19.000 0.241 0.000 0.822 360 A HN 0.348 nan 8.150 nan 0.000 0.444 361 A N -0.141 122.674 122.820 -0.007 0.000 1.940 361 A HA -0.198 4.124 4.320 0.003 0.000 0.219 361 A C 1.897 179.458 177.584 -0.037 0.000 1.176 361 A CA 1.710 53.736 52.037 -0.020 0.000 0.631 361 A CB -0.561 18.423 19.000 -0.026 0.000 0.814 361 A HN 0.671 nan 8.150 nan 0.000 0.446 362 E N -0.246 119.910 120.200 -0.074 0.000 2.150 362 E HA -0.110 4.242 4.350 0.003 0.000 0.193 362 E C 1.737 178.302 176.600 -0.059 0.000 0.985 362 E CA 1.245 57.597 56.400 -0.080 0.000 0.814 362 E CB -0.346 29.282 29.700 -0.121 0.000 0.752 362 E HN 0.937 nan 8.360 nan 0.000 0.466 363 I N -3.049 117.495 120.570 -0.043 0.000 3.684 363 I HA 0.314 4.486 4.170 0.003 0.000 0.304 363 I C 1.216 177.346 176.117 0.021 0.000 1.278 363 I CA 0.492 61.796 61.300 0.007 0.000 1.272 363 I CB 0.058 38.107 38.000 0.081 0.000 1.029 363 I HN 0.076 nan 8.210 nan 0.000 0.458 364 G N 1.980 110.784 108.800 0.007 0.000 2.143 364 G HA2 -0.253 3.708 3.960 0.003 0.000 0.248 364 G HA3 -0.253 3.708 3.960 0.003 0.000 0.248 364 G C 0.330 175.232 174.900 0.003 0.000 0.991 364 G CA 0.246 45.348 45.100 0.002 0.000 0.689 364 G HN 0.713 nan 8.290 nan 0.000 0.522 365 V N -2.093 117.831 119.914 0.017 0.000 3.376 365 V HA 0.684 4.805 4.120 0.003 0.000 0.303 365 V C 1.511 177.584 176.094 -0.034 0.000 1.100 365 V CA 1.017 63.312 62.300 -0.008 0.000 1.126 365 V CB 1.061 32.888 31.823 0.007 0.000 1.085 365 V HN 0.338 nan 8.190 nan 0.000 0.480 366 S N 1.112 116.768 115.700 -0.074 0.000 2.436 366 S HA 0.403 4.874 4.470 0.003 0.000 0.228 366 S C 0.721 175.278 174.600 -0.072 0.000 1.014 366 S CA 0.820 58.972 58.200 -0.081 0.000 0.950 366 S CB -0.116 63.014 63.200 -0.117 0.000 0.784 366 S HN 1.568 nan 8.310 nan 0.000 0.504 367 G N 0.169 108.920 108.800 -0.081 0.000 2.430 367 G HA2 0.501 4.463 3.960 0.003 0.000 0.300 367 G HA3 0.501 4.463 3.960 0.003 0.000 0.300 367 G C -1.630 173.265 174.900 -0.008 0.000 1.330 367 G CA -0.114 44.970 45.100 -0.026 0.000 0.813 367 G HN 0.622 nan 8.290 nan 0.000 0.487 368 V N -2.945 117.018 119.914 0.082 0.000 3.114 368 V HA 0.882 5.003 4.120 0.003 0.000 0.308 368 V C -0.931 175.300 176.094 0.229 0.000 1.168 368 V CA -0.881 61.481 62.300 0.104 0.000 1.015 368 V CB 1.366 33.252 31.823 0.106 0.000 1.050 368 V HN 1.889 nan 8.190 nan 0.000 0.433 369 V N 4.432 124.478 119.914 0.220 0.000 2.378 369 V HA 0.588 4.710 4.120 0.003 0.000 0.288 369 V C -0.600 175.616 176.094 0.203 0.000 1.016 369 V CA -0.629 61.852 62.300 0.303 0.000 0.840 369 V CB 1.110 33.139 31.823 0.343 0.000 0.994 369 V HN 0.897 nan 8.190 nan 0.000 0.431 370 L N 6.484 127.822 121.223 0.192 0.000 2.565 370 L HA 0.516 4.857 4.340 0.003 0.000 0.275 370 L C 0.469 177.422 176.870 0.138 0.000 1.137 370 L CA 1.198 56.121 54.840 0.139 0.000 0.915 370 L CB 0.042 42.172 42.059 0.118 0.000 1.232 370 L HN 0.971 nan 8.230 nan 0.000 0.473 371 S N 3.293 119.063 115.700 0.117 0.000 2.565 371 S HA 0.543 5.015 4.470 0.003 0.000 0.269 371 S C -0.243 174.417 174.600 0.101 0.000 1.153 371 S CA -0.691 57.572 58.200 0.104 0.000 0.835 371 S CB 1.221 64.477 63.200 0.093 0.000 1.122 371 S HN 0.747 nan 8.310 nan 0.000 0.462 372 N N 1.587 120.348 118.700 0.102 0.000 2.377 372 N HA 0.131 4.872 4.740 0.003 0.000 0.259 372 N C -0.170 175.449 175.510 0.181 0.000 1.332 372 N CA -0.462 52.661 53.050 0.121 0.000 0.877 372 N CB -0.018 38.523 38.487 0.091 0.000 1.299 372 N HN 0.769 nan 8.380 nan 0.000 0.501 373 H N 1.137 120.229 119.070 0.037 0.000 2.886 373 H HA -0.134 4.424 4.556 0.003 0.000 0.294 373 H C 1.043 176.362 175.328 -0.015 0.000 1.246 373 H CA 1.159 57.216 56.048 0.015 0.000 1.142 373 H CB -1.432 28.342 29.762 0.020 0.000 1.358 373 H HN 0.758 nan 8.280 nan 0.000 0.406 374 G N -0.544 108.300 108.800 0.074 0.000 2.305 374 G HA2 -0.076 3.886 3.960 0.003 0.000 0.287 374 G HA3 -0.076 3.886 3.960 0.003 0.000 0.287 374 G C 1.344 176.275 174.900 0.051 0.000 1.036 374 G CA 1.330 46.466 45.100 0.059 0.000 0.887 374 G HN 1.716 nan 8.290 nan 0.000 0.505 375 G N -1.290 107.557 108.800 0.080 0.000 2.203 375 G HA2 -0.330 3.632 3.960 0.003 0.000 0.263 375 G HA3 -0.330 3.632 3.960 0.003 0.000 0.263 375 G C 0.867 175.755 174.900 -0.020 0.000 1.012 375 G CA 1.164 46.294 45.100 0.050 0.000 0.749 375 G HN 1.035 nan 8.290 nan 0.000 0.512 376 R N -1.121 119.371 120.500 -0.012 0.000 2.362 376 R HA 0.224 4.566 4.340 0.003 0.000 0.227 376 R C 1.863 178.109 176.300 -0.091 0.000 0.905 376 R CA 0.388 56.443 56.100 -0.074 0.000 1.067 376 R CB 0.150 30.409 30.300 -0.069 0.000 1.078 376 R HN 0.402 nan 8.270 nan 0.000 0.516 377 Q N -0.066 119.708 119.800 -0.043 0.000 2.362 377 Q HA 0.221 4.563 4.340 0.003 0.000 0.190 377 Q C 0.145 176.141 176.000 -0.007 0.000 0.763 377 Q CA -0.235 55.538 55.803 -0.050 0.000 0.681 377 Q CB -0.107 28.607 28.738 -0.039 0.000 2.020 377 Q HN 0.125 nan 8.270 nan 0.000 0.483 378 L N 3.292 124.529 121.223 0.024 0.000 2.313 378 L HA 0.171 4.512 4.340 0.003 0.000 0.282 378 L C -0.609 176.290 176.870 0.049 0.000 1.092 378 L CA -0.097 54.772 54.840 0.047 0.000 0.831 378 L CB 0.682 42.779 42.059 0.065 0.000 1.159 378 L HN 0.314 nan 8.230 nan 0.000 0.442 379 D N 3.758 124.195 120.400 0.062 0.000 2.302 379 D HA 0.210 4.851 4.640 0.003 0.000 0.248 379 D C -0.009 176.368 176.300 0.128 0.000 1.094 379 D CA 0.387 54.396 54.000 0.015 0.000 0.897 379 D CB 0.554 41.367 40.800 0.021 0.000 1.200 379 D HN 0.437 nan 8.370 nan 0.000 0.429 380 F N 0.119 120.088 119.950 0.033 0.000 2.737 380 F HA -0.230 4.299 4.527 0.003 0.000 0.288 380 F C 0.637 176.455 175.800 0.029 0.000 0.708 380 F CA 0.413 58.430 58.000 0.028 0.000 1.483 380 F CB -1.726 37.287 39.000 0.023 0.000 1.745 380 F HN 0.217 nan 8.300 nan 0.000 0.354 381 S N 0.100 115.858 115.700 0.096 0.000 2.601 381 S HA 0.706 5.178 4.470 0.003 0.000 0.271 381 S C 0.665 175.302 174.600 0.061 0.000 1.305 381 S CA -0.493 57.759 58.200 0.087 0.000 1.022 381 S CB 0.879 64.120 63.200 0.069 0.000 0.940 381 S HN 0.290 nan 8.310 nan 0.000 0.525 382 R N 1.396 121.933 120.500 0.060 0.000 2.577 382 R HA 0.549 4.890 4.340 0.003 0.000 0.269 382 R C 0.158 176.467 176.300 0.015 0.000 1.084 382 R CA -0.088 56.034 56.100 0.037 0.000 1.163 382 R CB 0.259 30.580 30.300 0.035 0.000 1.100 382 R HN 0.706 nan 8.270 nan 0.000 0.547 383 A N 2.782 125.594 122.820 -0.013 0.000 2.524 383 A HA 0.142 4.464 4.320 0.003 0.000 0.250 383 A C -1.659 175.902 177.584 -0.039 0.000 1.078 383 A CA -1.028 50.986 52.037 -0.038 0.000 0.761 383 A CB -0.054 18.887 19.000 -0.098 0.000 1.012 383 A HN 0.548 nan 8.150 nan 0.000 0.500 384 P HA -0.157 nan 4.420 nan 0.000 0.219 384 P C 1.343 178.619 177.300 -0.041 0.000 1.146 384 P CA 0.659 63.767 63.100 0.012 0.000 0.808 384 P CB 0.107 31.849 31.700 0.069 0.000 0.779 385 I N -0.074 120.397 120.570 -0.164 0.000 2.394 385 I HA -0.192 3.980 4.170 0.003 0.000 0.251 385 I C 2.063 178.076 176.117 -0.173 0.000 1.136 385 I CA 1.604 62.742 61.300 -0.269 0.000 1.425 385 I CB -0.535 36.987 38.000 -0.796 0.000 1.079 385 I HN -0.070 nan 8.210 nan 0.000 0.425 386 E N -0.417 119.698 120.200 -0.142 0.000 2.107 386 E HA -0.132 4.220 4.350 0.003 0.000 0.191 386 E C 2.153 178.730 176.600 -0.038 0.000 0.982 386 E CA 1.148 57.498 56.400 -0.083 0.000 0.809 386 E CB 0.094 29.755 29.700 -0.065 0.000 0.756 386 E HN 0.359 nan 8.360 nan 0.000 0.459 387 V N 1.410 121.311 119.914 -0.021 0.000 2.515 387 V HA -0.213 3.909 4.120 0.003 0.000 0.250 387 V C 2.363 178.462 176.094 0.009 0.000 1.058 387 V CA 1.206 63.510 62.300 0.006 0.000 1.064 387 V CB -0.390 31.448 31.823 0.026 0.000 0.675 387 V HN 0.325 nan 8.190 nan 0.000 0.461 388 L N 1.155 122.379 121.223 0.002 0.000 2.017 388 L HA -0.069 4.272 4.340 0.003 0.000 0.208 388 L C 2.488 179.360 176.870 0.004 0.000 1.073 388 L CA 2.373 57.220 54.840 0.012 0.000 0.745 388 L CB -0.984 41.085 42.059 0.018 0.000 0.894 388 L HN 0.213 nan 8.230 nan 0.000 0.432 389 A N -0.886 121.927 122.820 -0.011 0.000 1.940 389 A HA -0.286 4.035 4.320 0.003 0.000 0.219 389 A C 2.359 179.942 177.584 -0.001 0.000 1.176 389 A CA 1.988 54.021 52.037 -0.008 0.000 0.631 389 A CB -0.729 18.258 19.000 -0.021 0.000 0.814 389 A HN 0.657 nan 8.150 nan 0.000 0.446 390 E N -1.026 119.174 120.200 -0.001 0.000 2.112 390 E HA -0.118 4.234 4.350 0.003 0.000 0.190 390 E C 1.923 178.528 176.600 0.007 0.000 0.979 390 E CA 1.430 57.832 56.400 0.004 0.000 0.814 390 E CB -0.073 29.630 29.700 0.006 0.000 0.762 390 E HN 0.547 nan 8.360 nan 0.000 0.460 391 T N 1.418 115.978 114.554 0.010 0.000 2.701 391 T HA -0.129 4.222 4.350 0.003 0.000 0.263 391 T C 1.855 176.559 174.700 0.007 0.000 1.040 391 T CA 1.413 63.520 62.100 0.012 0.000 1.147 391 T CB -0.080 68.800 68.868 0.020 0.000 0.865 391 T HN 0.159 nan 8.240 nan 0.000 0.426 392 M N 0.719 120.323 119.600 0.006 0.000 2.108 392 M HA -0.022 4.460 4.480 0.003 0.000 0.261 392 M C -0.708 175.593 176.300 0.002 0.000 1.066 392 M CA 1.468 56.770 55.300 0.002 0.000 1.107 392 M CB -2.584 30.018 32.600 0.004 0.000 1.356 392 M HN 0.160 nan 8.290 nan 0.000 0.406 393 P HA -0.041 nan 4.420 nan 0.000 0.217 393 P C 1.841 179.141 177.300 0.000 0.000 1.150 393 P CA 1.077 64.179 63.100 0.003 0.000 0.832 393 P CB -0.100 31.603 31.700 0.004 0.000 0.787 394 I N -1.368 119.202 120.570 0.000 0.000 2.315 394 I HA -0.196 3.976 4.170 0.003 0.000 0.248 394 I C 2.147 178.260 176.117 -0.006 0.000 1.117 394 I CA 1.134 62.432 61.300 -0.003 0.000 1.404 394 I CB -0.498 37.501 38.000 -0.001 0.000 1.071 394 I HN -0.084 nan 8.210 nan 0.000 0.419 395 L N 0.280 121.500 121.223 -0.005 0.000 2.083 395 L HA -0.210 4.132 4.340 0.003 0.000 0.209 395 L C 2.478 179.342 176.870 -0.010 0.000 1.083 395 L CA 1.454 56.288 54.840 -0.009 0.000 0.752 395 L CB -0.557 41.496 42.059 -0.009 0.000 0.899 395 L HN 0.293 nan 8.230 nan 0.000 0.433 396 E N -0.160 120.036 120.200 -0.007 0.000 2.047 396 E HA -0.246 4.105 4.350 0.003 0.000 0.191 396 E C 2.200 178.796 176.600 -0.007 0.000 0.987 396 E CA 1.101 57.498 56.400 -0.006 0.000 0.799 396 E CB -0.095 29.603 29.700 -0.003 0.000 0.752 396 E HN 0.571 nan 8.360 nan 0.000 0.449 397 Q N 0.327 120.123 119.800 -0.006 0.000 2.135 397 Q HA -0.116 4.226 4.340 0.003 0.000 0.204 397 Q C 1.722 177.716 176.000 -0.010 0.000 0.981 397 Q CA 0.987 56.786 55.803 -0.007 0.000 0.856 397 Q CB -0.031 28.703 28.738 -0.006 0.000 0.902 397 Q HN 0.046 nan 8.270 nan 0.000 0.425 398 R N 0.925 121.417 120.500 -0.013 0.000 2.325 398 R HA 0.036 4.378 4.340 0.003 0.000 0.214 398 R C 0.068 176.358 176.300 -0.017 0.000 0.961 398 R CA 0.148 56.237 56.100 -0.017 0.000 1.086 398 R CB -0.717 29.570 30.300 -0.022 0.000 1.037 398 R HN 0.291 nan 8.270 nan 0.000 0.493 399 N N 0.431 119.123 118.700 -0.014 0.000 2.756 399 N HA -0.176 4.566 4.740 0.003 0.000 0.248 399 N C -0.426 175.075 175.510 -0.016 0.000 1.062 399 N CA 0.432 53.473 53.050 -0.014 0.000 0.696 399 N CB -1.166 37.313 38.487 -0.014 0.000 0.946 399 N HN 0.353 nan 8.380 nan 0.000 0.548 400 L N -1.023 120.190 121.223 -0.016 0.000 3.184 400 L HA 0.194 4.535 4.340 0.003 0.000 0.283 400 L C 0.852 177.712 176.870 -0.017 0.000 1.218 400 L CA -0.504 54.325 54.840 -0.018 0.000 1.028 400 L CB 0.216 42.262 42.059 -0.022 0.000 1.400 400 L HN 0.154 nan 8.230 nan 0.000 0.591 401 K N 1.697 122.089 120.400 -0.014 0.000 2.491 401 K HA -0.113 4.209 4.320 0.003 0.000 0.279 401 K C 0.030 176.620 176.600 -0.016 0.000 1.026 401 K CA 0.722 57.001 56.287 -0.013 0.000 1.070 401 K CB 0.276 32.771 32.500 -0.009 0.000 0.887 401 K HN 0.157 nan 8.250 nan 0.000 0.481 402 D N 1.688 122.075 120.400 -0.021 0.000 2.978 402 D HA -0.210 4.431 4.640 0.003 0.000 0.205 402 D C 0.685 176.970 176.300 -0.025 0.000 1.093 402 D CA 1.523 55.509 54.000 -0.024 0.000 1.006 402 D CB -0.538 40.252 40.800 -0.017 0.000 1.116 402 D HN 0.733 nan 8.370 nan 0.000 0.419 403 K N -0.291 120.095 120.400 -0.023 0.000 2.288 403 K HA 0.010 4.332 4.320 0.003 0.000 0.201 403 K C 0.488 177.072 176.600 -0.026 0.000 1.048 403 K CA 0.625 56.899 56.287 -0.022 0.000 0.956 403 K CB 0.264 32.752 32.500 -0.020 0.000 0.746 403 K HN 0.041 nan 8.250 nan 0.000 0.461 404 L N 0.694 121.898 121.223 -0.032 0.000 2.341 404 L HA 0.365 4.707 4.340 0.003 0.000 0.267 404 L C -1.290 175.539 176.870 -0.068 0.000 1.009 404 L CA -0.550 54.267 54.840 -0.038 0.000 0.819 404 L CB 2.167 44.212 42.059 -0.023 0.000 1.323 404 L HN -0.040 nan 8.230 nan 0.000 0.425 405 E N 1.435 121.580 120.200 -0.092 0.000 2.133 405 E HA 0.504 4.856 4.350 0.003 0.000 0.274 405 E C -1.393 175.050 176.600 -0.263 0.000 0.930 405 E CA -0.539 55.736 56.400 -0.209 0.000 0.770 405 E CB 1.790 31.366 29.700 -0.207 0.000 1.104 405 E HN 0.297 nan 8.360 nan 0.000 0.403 406 V N 5.201 124.925 119.914 -0.317 0.000 2.370 406 V HA 0.376 4.498 4.120 0.003 0.000 0.283 406 V C -0.574 175.364 176.094 -0.261 0.000 1.023 406 V CA -0.579 61.613 62.300 -0.180 0.000 0.857 406 V CB 0.235 32.023 31.823 -0.058 0.000 0.985 406 V HN 0.522 nan 8.190 nan 0.000 0.443 407 F N 3.754 123.778 119.950 0.125 0.000 2.483 407 F HA 0.830 5.358 4.527 0.002 0.000 0.329 407 F C 0.223 176.144 175.800 0.202 0.000 1.064 407 F CA -0.806 57.324 58.000 0.216 0.000 0.986 407 F CB 2.122 41.306 39.000 0.306 0.000 1.218 407 F HN 0.399 nan 8.300 nan 0.000 0.484 408 V N -0.960 119.207 119.914 0.421 0.000 3.007 408 V HA 0.895 5.017 4.120 0.003 0.000 0.311 408 V C -1.601 174.643 176.094 0.249 0.000 1.120 408 V CA -0.761 61.708 62.300 0.282 0.000 0.980 408 V CB 1.911 33.864 31.823 0.217 0.000 1.033 408 V HN 0.805 nan 8.190 nan 0.000 0.429 409 D N 0.130 120.639 120.400 0.183 0.000 2.626 409 D HA 0.792 5.434 4.640 0.003 0.000 0.278 409 D C -0.087 176.285 176.300 0.121 0.000 1.211 409 D CA -0.128 53.938 54.000 0.110 0.000 0.903 409 D CB 1.377 42.214 40.800 0.062 0.000 1.408 409 D HN 2.209 nan 8.370 nan 0.000 0.454 410 G N -1.572 107.283 108.800 0.091 0.000 3.445 410 G HA2 0.457 4.418 3.960 0.003 0.000 0.686 410 G HA3 0.457 4.418 3.960 0.003 0.000 0.686 410 G C 0.797 175.802 174.900 0.176 0.000 1.113 410 G CA 0.378 45.551 45.100 0.123 0.000 0.974 410 G HN 1.861 nan 8.290 nan 0.000 0.492 411 G N -0.604 108.280 108.800 0.141 0.000 2.166 411 G HA2 -0.011 3.951 3.960 0.003 0.000 0.260 411 G HA3 -0.011 3.951 3.960 0.003 0.000 0.260 411 G C 0.714 175.701 174.900 0.145 0.000 0.986 411 G CA 0.889 46.089 45.100 0.166 0.000 0.683 411 G HN 1.922 nan 8.290 nan 0.000 0.527 412 V N 0.961 120.872 119.914 -0.006 0.000 2.455 412 V HA 0.474 4.596 4.120 0.003 0.000 0.273 412 V C 1.248 177.227 176.094 -0.191 0.000 1.045 412 V CA 0.079 62.265 62.300 -0.190 0.000 0.976 412 V CB 1.317 33.016 31.823 -0.207 0.000 0.993 412 V HN 0.374 nan 8.190 nan 0.000 0.475 413 R N 3.256 123.646 120.500 -0.183 0.000 2.612 413 R HA 0.320 4.662 4.340 0.003 0.000 0.260 413 R C 0.282 176.398 176.300 -0.306 0.000 0.943 413 R CA -0.212 55.714 56.100 -0.291 0.000 1.036 413 R CB 0.806 30.910 30.300 -0.326 0.000 1.520 413 R HN 0.433 nan 8.270 nan 0.000 0.563 414 R N -0.542 119.843 120.500 -0.192 0.000 2.807 414 R HA 0.413 4.754 4.340 0.003 0.000 0.276 414 R C 0.955 177.162 176.300 -0.155 0.000 0.979 414 R CA -0.287 55.725 56.100 -0.147 0.000 0.928 414 R CB 1.390 31.672 30.300 -0.030 0.000 1.191 414 R HN 0.075 nan 8.270 nan 0.000 0.471 415 G N 0.090 108.817 108.800 -0.122 0.000 2.442 415 G HA2 -0.295 3.667 3.960 0.003 0.000 0.219 415 G HA3 -0.295 3.667 3.960 0.003 0.000 0.219 415 G C 1.196 176.087 174.900 -0.016 0.000 1.141 415 G CA 1.676 46.723 45.100 -0.087 0.000 0.763 415 G HN 0.684 nan 8.290 nan 0.000 0.554 416 T N -1.171 113.401 114.554 0.031 0.000 2.915 416 T HA -0.072 4.279 4.350 0.003 0.000 0.269 416 T C 1.740 176.503 174.700 0.104 0.000 1.071 416 T CA 1.553 63.760 62.100 0.178 0.000 1.132 416 T CB -0.176 68.861 68.868 0.281 0.000 0.878 416 T HN 0.170 nan 8.240 nan 0.000 0.479 417 D N 1.478 121.822 120.400 -0.094 0.000 2.097 417 D HA -0.053 4.588 4.640 0.003 0.000 0.195 417 D C 2.387 178.578 176.300 -0.182 0.000 0.989 417 D CA 0.982 54.758 54.000 -0.372 0.000 0.827 417 D CB -0.533 39.818 40.800 -0.748 0.000 0.966 417 D HN 0.340 nan 8.370 nan 0.000 0.456 418 V N 1.475 121.326 119.914 -0.106 0.000 2.287 418 V HA -0.235 3.886 4.120 0.003 0.000 0.248 418 V C 2.741 178.906 176.094 0.118 0.000 1.053 418 V CA 1.236 63.548 62.300 0.020 0.000 1.027 418 V CB -0.644 31.187 31.823 0.012 0.000 0.646 418 V HN 0.183 nan 8.190 nan 0.000 0.447 419 L N -0.527 120.775 121.223 0.132 0.000 2.042 419 L HA -0.236 4.106 4.340 0.003 0.000 0.210 419 L C 2.624 179.642 176.870 0.246 0.000 1.076 419 L CA 1.818 56.763 54.840 0.176 0.000 0.749 419 L CB -0.651 41.505 42.059 0.162 0.000 0.893 419 L HN 0.321 nan 8.230 nan 0.000 0.432 420 K N 0.044 120.619 120.400 0.291 0.000 2.026 420 K HA -0.146 4.175 4.320 0.003 0.000 0.208 420 K C 2.284 179.018 176.600 0.223 0.000 1.048 420 K CA 1.390 57.833 56.287 0.259 0.000 0.929 420 K CB -0.351 32.281 32.500 0.220 0.000 0.713 420 K HN 0.277 nan 8.250 nan 0.000 0.439 421 A N 1.571 124.558 122.820 0.277 0.000 1.883 421 A HA -0.175 4.147 4.320 0.003 0.000 0.217 421 A C 2.175 179.851 177.584 0.153 0.000 1.186 421 A CA 1.466 53.640 52.037 0.227 0.000 0.624 421 A CB -0.806 18.361 19.000 0.278 0.000 0.822 421 A HN 0.172 nan 8.150 nan 0.000 0.444 422 L N -0.896 120.418 121.223 0.151 0.000 2.046 422 L HA -0.250 4.091 4.340 0.003 0.000 0.208 422 L C 2.707 179.635 176.870 0.096 0.000 1.077 422 L CA 1.314 56.223 54.840 0.115 0.000 0.747 422 L CB -0.806 41.322 42.059 0.115 0.000 0.896 422 L HN 0.481 nan 8.230 nan 0.000 0.432 423 C N -0.107 119.263 119.300 0.117 0.000 2.422 423 C HA -0.127 4.334 4.460 0.003 0.000 0.279 423 C C 2.492 177.530 174.990 0.081 0.000 1.305 423 C CA 0.495 59.576 59.018 0.105 0.000 1.757 423 C CB -0.828 26.999 27.740 0.145 0.000 1.962 423 C HN 0.432 nan 8.230 nan 0.000 0.499 424 L N 0.332 121.603 121.223 0.079 0.000 2.599 424 L HA 0.197 4.539 4.340 0.003 0.000 0.230 424 L C 1.796 178.689 176.870 0.038 0.000 1.141 424 L CA 0.998 55.870 54.840 0.053 0.000 0.877 424 L CB -0.486 41.599 42.059 0.043 0.000 1.009 424 L HN 0.559 nan 8.230 nan 0.000 0.447 425 G N -0.460 108.364 108.800 0.039 0.000 2.163 425 G HA2 -0.192 3.770 3.960 0.003 0.000 0.213 425 G HA3 -0.192 3.770 3.960 0.003 0.000 0.213 425 G C 0.335 175.233 174.900 -0.005 0.000 0.991 425 G CA -0.180 44.929 45.100 0.015 0.000 0.653 425 G HN 0.424 nan 8.290 nan 0.000 0.518 426 A N -0.175 122.657 122.820 0.020 0.000 2.407 426 A HA 0.710 5.032 4.320 0.003 0.000 0.248 426 A C 1.226 178.777 177.584 -0.054 0.000 1.082 426 A CA 1.283 53.318 52.037 -0.002 0.000 0.785 426 A CB 0.641 19.695 19.000 0.091 0.000 1.020 426 A HN 0.415 nan 8.150 nan 0.000 0.489 427 K N 0.912 121.170 120.400 -0.237 0.000 2.186 427 K HA 0.226 4.548 4.320 0.003 0.000 0.202 427 K C 0.689 177.272 176.600 -0.029 0.000 1.052 427 K CA 1.289 57.416 56.287 -0.267 0.000 0.965 427 K CB 0.176 32.291 32.500 -0.641 0.000 0.746 427 K HN 0.968 nan 8.250 nan 0.000 0.457 428 G N -1.077 107.804 108.800 0.136 0.000 2.673 428 G HA2 0.470 4.432 3.960 0.003 0.000 0.292 428 G HA3 0.470 4.432 3.960 0.003 0.000 0.292 428 G C -1.878 173.438 174.900 0.694 0.000 1.450 428 G CA -0.694 44.774 45.100 0.614 0.000 0.837 428 G HN -0.103 nan 8.290 nan 0.000 0.505 429 V N 0.515 120.721 119.914 0.488 0.000 2.409 429 V HA 0.787 4.908 4.120 0.003 0.000 0.291 429 V C 0.838 176.793 176.094 -0.231 0.000 1.020 429 V CA -0.189 62.245 62.300 0.223 0.000 0.848 429 V CB 1.364 33.286 31.823 0.166 0.000 0.990 429 V HN 1.102 nan 8.190 nan 0.000 0.430 430 G N 3.898 112.370 108.800 -0.546 0.000 2.412 430 G HA2 0.714 4.675 3.960 0.003 0.000 0.318 430 G HA3 0.714 4.675 3.960 0.003 0.000 0.318 430 G C -1.355 173.335 174.900 -0.350 0.000 1.146 430 G CA -0.466 43.975 45.100 -1.097 0.000 0.882 430 G HN 0.475 nan 8.290 nan 0.000 0.501 431 L N 0.772 121.875 121.223 -0.199 0.000 2.410 431 L HA 0.609 4.951 4.340 0.003 0.000 0.270 431 L C 0.968 177.848 176.870 0.018 0.000 0.983 431 L CA -0.187 54.612 54.840 -0.068 0.000 0.822 431 L CB 2.155 44.151 42.059 -0.105 0.000 1.285 431 L HN 0.719 nan 8.230 nan 0.000 0.409 432 G N 1.198 109.951 108.800 -0.077 0.000 2.571 432 G HA2 0.096 4.058 3.960 0.003 0.000 0.225 432 G HA3 0.096 4.058 3.960 0.003 0.000 0.225 432 G C 1.216 175.984 174.900 -0.221 0.000 1.731 432 G CA -0.094 44.940 45.100 -0.110 0.000 0.858 432 G HN 0.530 nan 8.290 nan 0.000 0.611 433 R N 1.255 121.563 120.500 -0.320 0.000 2.134 433 R HA -0.140 4.202 4.340 0.003 0.000 0.248 433 R C 0.007 175.887 176.300 -0.699 0.000 1.143 433 R CA 2.138 57.872 56.100 -0.610 0.000 0.957 433 R CB -1.392 28.630 30.300 -0.463 0.000 0.867 433 R HN 0.309 nan 8.270 nan 0.000 0.441 434 P HA -0.187 nan 4.420 nan 0.000 0.215 434 P C 0.927 177.982 177.300 -0.407 0.000 1.157 434 P CA 1.531 64.437 63.100 -0.323 0.000 0.874 434 P CB -0.129 31.277 31.700 -0.490 0.000 0.790 435 F N -1.507 118.298 119.950 -0.242 0.000 2.186 435 F HA -0.098 4.430 4.527 0.002 0.000 0.299 435 F C 2.407 178.038 175.800 -0.283 0.000 1.090 435 F CA 0.647 58.500 58.000 -0.243 0.000 1.307 435 F CB -0.902 37.984 39.000 -0.190 0.000 1.019 435 F HN -0.196 nan 8.300 nan 0.000 0.489 436 L N -0.935 120.143 121.223 -0.242 0.000 2.042 436 L HA -0.289 4.052 4.340 0.003 0.000 0.210 436 L C 2.402 179.149 176.870 -0.205 0.000 1.076 436 L CA 1.441 56.050 54.840 -0.385 0.000 0.749 436 L CB -0.566 41.020 42.059 -0.789 0.000 0.893 436 L HN 0.170 nan 8.230 nan 0.000 0.432 437 Y N -0.758 119.514 120.300 -0.047 0.000 2.242 437 Y HA -0.141 4.410 4.550 0.002 0.000 0.291 437 Y C 2.556 178.444 175.900 -0.019 0.000 1.137 437 Y CA 0.608 58.750 58.100 0.070 0.000 1.181 437 Y CB -1.198 37.363 38.460 0.168 0.000 0.989 437 Y HN 0.145 nan 8.280 nan 0.000 0.527 438 A N 0.256 122.999 122.820 -0.129 0.000 1.902 438 A HA -0.234 4.088 4.320 0.003 0.000 0.217 438 A C 2.283 179.792 177.584 -0.125 0.000 1.181 438 A CA 1.793 53.502 52.037 -0.546 0.000 0.623 438 A CB -0.994 17.407 19.000 -0.998 0.000 0.818 438 A HN 0.578 nan 8.150 nan 0.000 0.443 439 N N -0.239 118.430 118.700 -0.051 0.000 2.120 439 N HA -0.134 4.607 4.740 0.003 0.000 0.188 439 N C 1.754 177.303 175.510 0.065 0.000 1.024 439 N CA 1.585 54.642 53.050 0.012 0.000 0.852 439 N CB -0.025 38.460 38.487 -0.003 0.000 1.003 439 N HN 0.413 nan 8.380 nan 0.000 0.424 440 S N -0.225 115.541 115.700 0.110 0.000 2.383 440 S HA -0.068 4.404 4.470 0.003 0.000 0.227 440 S C 2.111 176.764 174.600 0.087 0.000 1.026 440 S CA 0.755 59.046 58.200 0.152 0.000 0.981 440 S CB -0.090 63.283 63.200 0.289 0.000 0.818 440 S HN 0.523 nan 8.310 nan 0.000 0.472 441 C N -0.843 118.506 119.300 0.082 0.000 2.527 441 C HA 0.252 4.713 4.460 0.003 0.000 0.280 441 C C 1.514 176.336 174.990 -0.279 0.000 1.353 441 C CA -0.090 58.876 59.018 -0.088 0.000 1.749 441 C CB -0.923 26.800 27.740 -0.029 0.000 2.088 441 C HN 0.632 nan 8.230 nan 0.000 0.508 442 Y N 0.295 120.642 120.300 0.078 0.000 2.563 442 Y HA 0.405 4.957 4.550 0.004 0.000 0.250 442 Y C 1.574 177.497 175.900 0.039 0.000 1.126 442 Y CA 0.550 58.695 58.100 0.075 0.000 1.231 442 Y CB -0.235 38.303 38.460 0.131 0.000 1.288 442 Y HN 0.360 nan 8.280 nan 0.000 0.537 443 G N 1.767 110.648 108.800 0.135 0.000 2.575 443 G HA2 -0.389 3.573 3.960 0.003 0.000 0.267 443 G HA3 -0.389 3.573 3.960 0.003 0.000 0.267 443 G C 1.124 176.064 174.900 0.066 0.000 1.264 443 G CA 0.377 45.526 45.100 0.081 0.000 0.935 443 G HN 0.433 nan 8.290 nan 0.000 0.568 444 R N -0.092 120.434 120.500 0.043 0.000 2.119 444 R HA -0.171 4.171 4.340 0.003 0.000 0.246 444 R C 1.949 178.269 176.300 0.034 0.000 1.146 444 R CA 2.038 58.152 56.100 0.023 0.000 0.962 444 R CB -0.645 29.664 30.300 0.014 0.000 0.863 444 R HN 0.491 nan 8.270 nan 0.000 0.442 445 N N 0.602 119.340 118.700 0.064 0.000 2.270 445 N HA -0.070 4.672 4.740 0.003 0.000 0.181 445 N C 1.949 177.501 175.510 0.070 0.000 1.016 445 N CA 1.413 54.504 53.050 0.068 0.000 0.870 445 N CB -0.353 38.186 38.487 0.087 0.000 0.979 445 N HN 0.502 nan 8.380 nan 0.000 0.431 446 G N 1.093 109.951 108.800 0.097 0.000 2.404 446 G HA2 -0.158 3.803 3.960 0.003 0.000 0.215 446 G HA3 -0.158 3.803 3.960 0.003 0.000 0.215 446 G C 1.718 176.564 174.900 -0.089 0.000 1.174 446 G CA 0.597 45.712 45.100 0.025 0.000 0.780 446 G HN 0.162 nan 8.290 nan 0.000 0.537 447 V N 0.767 120.662 119.914 -0.033 0.000 2.332 447 V HA -0.205 3.917 4.120 0.003 0.000 0.248 447 V C 2.598 178.736 176.094 0.073 0.000 1.055 447 V CA 2.280 64.597 62.300 0.027 0.000 1.038 447 V CB -0.394 31.420 31.823 -0.015 0.000 0.651 447 V HN 0.552 nan 8.190 nan 0.000 0.450 448 E N -0.112 120.115 120.200 0.045 0.000 2.077 448 E HA -0.264 4.088 4.350 0.003 0.000 0.193 448 E C 2.345 179.006 176.600 0.102 0.000 0.989 448 E CA 1.057 57.492 56.400 0.059 0.000 0.800 448 E CB -0.020 29.701 29.700 0.036 0.000 0.746 448 E HN 0.287 nan 8.360 nan 0.000 0.452 449 K N 0.735 121.201 120.400 0.109 0.000 2.009 449 K HA -0.114 4.207 4.320 0.003 0.000 0.210 449 K C 1.959 178.693 176.600 0.224 0.000 1.049 449 K CA 1.374 57.755 56.287 0.157 0.000 0.929 449 K CB -0.740 31.893 32.500 0.221 0.000 0.714 449 K HN 0.187 nan 8.250 nan 0.000 0.440 450 A N 1.319 124.289 122.820 0.250 0.000 1.892 450 A HA -0.192 4.129 4.320 0.003 0.000 0.218 450 A C 2.428 180.166 177.584 0.257 0.000 1.188 450 A CA 1.922 54.109 52.037 0.250 0.000 0.631 450 A CB -0.721 18.324 19.000 0.075 0.000 0.822 450 A HN 0.345 nan 8.150 nan 0.000 0.447 451 I N -0.593 120.200 120.570 0.371 0.000 2.163 451 I HA -0.294 3.878 4.170 0.003 0.000 0.243 451 I C 2.552 178.849 176.117 0.299 0.000 1.085 451 I CA 1.856 63.415 61.300 0.431 0.000 1.347 451 I CB -0.491 37.686 38.000 0.295 0.000 1.044 451 I HN 0.465 nan 8.210 nan 0.000 0.408 452 E N 0.767 121.079 120.200 0.187 0.000 2.077 452 E HA -0.206 4.146 4.350 0.003 0.000 0.193 452 E C 2.286 178.943 176.600 0.094 0.000 0.989 452 E CA 1.233 57.710 56.400 0.128 0.000 0.800 452 E CB -0.063 29.689 29.700 0.086 0.000 0.746 452 E HN 0.498 nan 8.360 nan 0.000 0.452 453 I N 0.567 121.182 120.570 0.075 0.000 2.179 453 I HA -0.258 3.914 4.170 0.003 0.000 0.242 453 I C 2.404 178.502 176.117 -0.033 0.000 1.088 453 I CA 0.618 61.925 61.300 0.012 0.000 1.357 453 I CB -0.110 37.891 38.000 0.002 0.000 1.051 453 I HN 0.142 nan 8.210 nan 0.000 0.409 454 L N 0.958 122.135 121.223 -0.076 0.000 2.056 454 L HA -0.182 4.160 4.340 0.003 0.000 0.207 454 L C 2.657 179.486 176.870 -0.069 0.000 1.078 454 L CA 1.693 56.393 54.840 -0.233 0.000 0.749 454 L CB -0.749 40.917 42.059 -0.656 0.000 0.901 454 L HN 0.109 nan 8.230 nan 0.000 0.433 455 R N -0.500 120.084 120.500 0.141 0.000 2.096 455 R HA -0.199 4.142 4.340 0.003 0.000 0.240 455 R C 1.786 178.151 176.300 0.107 0.000 1.139 455 R CA 2.136 58.378 56.100 0.236 0.000 0.952 455 R CB -0.389 30.050 30.300 0.233 0.000 0.854 455 R HN 0.406 nan 8.270 nan 0.000 0.436 456 D N 0.239 120.675 120.400 0.061 0.000 2.144 456 D HA -0.126 4.516 4.640 0.003 0.000 0.200 456 D C 1.762 178.067 176.300 0.009 0.000 0.978 456 D CA 1.094 55.112 54.000 0.031 0.000 0.833 456 D CB -0.183 40.628 40.800 0.019 0.000 0.961 456 D HN 0.445 nan 8.370 nan 0.000 0.470 457 E N 0.208 120.401 120.200 -0.012 0.000 2.110 457 E HA -0.110 4.241 4.350 0.003 0.000 0.193 457 E C 2.284 178.874 176.600 -0.016 0.000 0.988 457 E CA 0.474 56.858 56.400 -0.027 0.000 0.804 457 E CB 0.000 29.665 29.700 -0.059 0.000 0.745 457 E HN 0.315 nan 8.360 nan 0.000 0.458 458 I N 1.073 121.643 120.570 0.000 0.000 2.202 458 I HA -0.254 3.917 4.170 0.003 0.000 0.242 458 I C 2.249 178.376 176.117 0.017 0.000 1.091 458 I CA 1.212 62.525 61.300 0.022 0.000 1.368 458 I CB -0.231 37.816 38.000 0.078 0.000 1.058 458 I HN 0.083 nan 8.210 nan 0.000 0.410 459 E N 0.389 120.606 120.200 0.028 0.000 2.047 459 E HA -0.279 4.072 4.350 0.003 0.000 0.191 459 E C 2.092 178.689 176.600 -0.005 0.000 0.987 459 E CA 1.533 57.943 56.400 0.017 0.000 0.799 459 E CB -0.196 29.520 29.700 0.027 0.000 0.752 459 E HN 0.338 nan 8.360 nan 0.000 0.449 460 M N 0.790 120.385 119.600 -0.008 0.000 2.065 460 M HA -0.163 4.318 4.480 0.003 0.000 0.259 460 M C 2.097 178.372 176.300 -0.041 0.000 1.069 460 M CA 1.842 57.130 55.300 -0.019 0.000 1.110 460 M CB -0.177 32.414 32.600 -0.016 0.000 1.328 460 M HN -0.162 nan 8.290 nan 0.000 0.405 461 S N -0.195 115.472 115.700 -0.055 0.000 2.428 461 S HA -0.044 4.428 4.470 0.003 0.000 0.230 461 S C 1.851 176.357 174.600 -0.156 0.000 1.014 461 S CA 1.331 59.466 58.200 -0.108 0.000 0.957 461 S CB -0.463 62.675 63.200 -0.104 0.000 0.784 461 S HN 0.636 nan 8.310 nan 0.000 0.499 462 M N 1.384 120.924 119.600 -0.100 0.000 2.132 462 M HA -0.083 4.398 4.480 0.003 0.000 0.263 462 M C 2.155 178.406 176.300 -0.083 0.000 1.065 462 M CA 1.370 56.615 55.300 -0.092 0.000 1.122 462 M CB -0.051 32.527 32.600 -0.037 0.000 1.365 462 M HN 0.115 nan 8.290 nan 0.000 0.411 463 R N 0.051 120.516 120.500 -0.058 0.000 2.083 463 R HA -0.145 4.197 4.340 0.003 0.000 0.237 463 R C 2.082 178.346 176.300 -0.059 0.000 1.137 463 R CA 1.678 57.751 56.100 -0.045 0.000 0.951 463 R CB -0.721 29.561 30.300 -0.029 0.000 0.851 463 R HN 0.436 nan 8.270 nan 0.000 0.434 464 L N 0.574 121.751 121.223 -0.078 0.000 2.201 464 L HA -0.125 4.216 4.340 0.003 0.000 0.212 464 L C 2.377 179.178 176.870 -0.115 0.000 1.105 464 L CA 0.667 55.459 54.840 -0.081 0.000 0.775 464 L CB -0.276 41.737 42.059 -0.076 0.000 0.913 464 L HN 0.238 nan 8.230 nan 0.000 0.440 465 L N -0.082 121.035 121.223 -0.176 0.000 2.217 465 L HA -0.047 4.294 4.340 0.003 0.000 0.211 465 L C 1.330 178.139 176.870 -0.102 0.000 1.107 465 L CA 0.980 55.693 54.840 -0.210 0.000 0.783 465 L CB -0.315 41.569 42.059 -0.291 0.000 0.919 465 L HN 0.548 nan 8.230 nan 0.000 0.442 466 G N 0.195 108.951 108.800 -0.073 0.000 2.140 466 G HA2 -0.197 3.764 3.960 0.003 0.000 0.211 466 G HA3 -0.197 3.764 3.960 0.003 0.000 0.211 466 G C -0.078 174.805 174.900 -0.028 0.000 1.013 466 G CA 0.141 45.218 45.100 -0.039 0.000 0.705 466 G HN 0.334 nan 8.290 nan 0.000 0.508 467 V N -3.556 116.338 119.914 -0.033 0.000 3.102 467 V HA 0.963 5.084 4.120 0.003 0.000 0.312 467 V C 0.723 176.810 176.094 -0.011 0.000 1.135 467 V CA 0.408 62.699 62.300 -0.016 0.000 1.022 467 V CB 1.744 33.559 31.823 -0.013 0.000 1.056 467 V HN 0.994 nan 8.190 nan 0.000 0.436 468 T N -2.262 112.292 114.554 0.001 0.000 3.043 468 T HA 0.443 4.795 4.350 0.003 0.000 0.272 468 T C 0.483 175.192 174.700 0.015 0.000 0.990 468 T CA 0.513 62.617 62.100 0.006 0.000 0.897 468 T CB -0.355 68.517 68.868 0.007 0.000 1.111 468 T HN 1.704 nan 8.240 nan 0.000 0.529 469 S N -0.055 115.656 115.700 0.019 0.000 2.570 469 S HA 0.593 5.064 4.470 0.003 0.000 0.270 469 S C 0.470 175.089 174.600 0.033 0.000 1.149 469 S CA -0.944 57.274 58.200 0.030 0.000 0.837 469 S CB 0.890 64.110 63.200 0.033 0.000 1.124 469 S HN -0.112 nan 8.310 nan 0.000 0.465 470 I N 1.352 121.947 120.570 0.042 0.000 2.264 470 I HA -0.121 4.051 4.170 0.003 0.000 0.248 470 I C 2.836 178.978 176.117 0.042 0.000 1.111 470 I CA 2.014 63.342 61.300 0.047 0.000 1.382 470 I CB -2.069 35.962 38.000 0.052 0.000 1.060 470 I HN 0.904 nan 8.210 nan 0.000 0.418 471 A N 0.312 123.156 122.820 0.039 0.000 2.019 471 A HA -0.180 4.142 4.320 0.003 0.000 0.219 471 A C 2.138 179.740 177.584 0.030 0.000 1.164 471 A CA 1.257 53.314 52.037 0.034 0.000 0.644 471 A CB -0.562 18.457 19.000 0.033 0.000 0.805 471 A HN 0.498 nan 8.150 nan 0.000 0.449 472 E N -0.550 119.667 120.200 0.028 0.000 2.482 472 E HA 0.094 4.445 4.350 0.003 0.000 0.196 472 E C -0.392 176.225 176.600 0.027 0.000 1.047 472 E CA -0.240 56.175 56.400 0.024 0.000 0.869 472 E CB -0.087 29.624 29.700 0.018 0.000 0.836 472 E HN 0.550 nan 8.360 nan 0.000 0.520 473 L N 2.416 123.659 121.223 0.034 0.000 2.433 473 L HA 0.136 4.478 4.340 0.003 0.000 0.284 473 L C 0.094 176.995 176.870 0.052 0.000 1.120 473 L CA 0.318 55.185 54.840 0.045 0.000 0.879 473 L CB 0.072 42.165 42.059 0.057 0.000 1.232 473 L HN -0.110 nan 8.230 nan 0.000 0.454 474 K N 4.185 124.617 120.400 0.053 0.000 2.346 474 K HA 0.451 4.772 4.320 0.003 0.000 0.238 474 K C -1.712 174.927 176.600 0.065 0.000 1.039 474 K CA -1.581 54.737 56.287 0.052 0.000 0.861 474 K CB 1.615 34.138 32.500 0.039 0.000 1.278 474 K HN 0.019 nan 8.250 nan 0.000 0.460 475 P HA -0.154 nan 4.420 nan 0.000 0.223 475 P C 0.288 177.628 177.300 0.067 0.000 1.151 475 P CA 1.329 64.466 63.100 0.063 0.000 0.787 475 P CB 0.247 31.974 31.700 0.046 0.000 0.788 476 D N -0.367 120.067 120.400 0.057 0.000 2.378 476 D HA -0.068 4.574 4.640 0.003 0.000 0.222 476 D C 1.725 178.069 176.300 0.075 0.000 0.980 476 D CA 0.526 54.560 54.000 0.056 0.000 0.907 476 D CB -0.659 40.166 40.800 0.042 0.000 0.899 476 D HN 0.132 nan 8.370 nan 0.000 0.527 477 L N -0.514 120.764 121.223 0.092 0.000 2.492 477 L HA 0.143 4.485 4.340 0.003 0.000 0.223 477 L C 0.511 177.504 176.870 0.205 0.000 1.132 477 L CA 0.113 55.027 54.840 0.124 0.000 0.850 477 L CB 0.052 42.175 42.059 0.107 0.000 0.966 477 L HN 0.012 nan 8.230 nan 0.000 0.454 478 L N -0.572 120.753 121.223 0.170 0.000 2.334 478 L HA 0.341 4.683 4.340 0.003 0.000 0.272 478 L C -0.530 176.411 176.870 0.117 0.000 1.020 478 L CA -0.710 54.230 54.840 0.167 0.000 0.812 478 L CB 1.484 43.613 42.059 0.118 0.000 1.264 478 L HN -0.167 nan 8.230 nan 0.000 0.439 479 D N 2.252 122.720 120.400 0.114 0.000 2.412 479 D HA 0.285 4.926 4.640 0.003 0.000 0.224 479 D C 0.193 176.537 176.300 0.073 0.000 1.093 479 D CA -0.138 53.918 54.000 0.093 0.000 0.850 479 D CB 1.084 41.952 40.800 0.113 0.000 1.046 479 D HN 0.387 nan 8.370 nan 0.000 0.507 480 L N 2.745 123.997 121.223 0.049 0.000 2.640 480 L HA 0.042 4.384 4.340 0.003 0.000 0.230 480 L C 2.167 179.053 176.870 0.026 0.000 1.123 480 L CA 0.026 54.886 54.840 0.034 0.000 0.900 480 L CB -0.053 42.021 42.059 0.025 0.000 1.146 480 L HN 0.369 nan 8.230 nan 0.000 0.484 481 S N -0.878 114.836 115.700 0.023 0.000 2.440 481 S HA -0.180 4.292 4.470 0.003 0.000 0.240 481 S C 1.600 176.204 174.600 0.007 0.000 1.014 481 S CA 1.619 59.825 58.200 0.010 0.000 0.980 481 S CB -0.679 62.521 63.200 -0.000 0.000 0.775 481 S HN 0.536 nan 8.310 nan 0.000 0.499 482 T N -1.899 112.665 114.554 0.018 0.000 3.266 482 T HA 0.434 4.786 4.350 0.003 0.000 0.278 482 T C 0.924 175.641 174.700 0.028 0.000 1.010 482 T CA -0.298 61.812 62.100 0.018 0.000 0.909 482 T CB 0.183 69.059 68.868 0.013 0.000 1.122 482 T HN 0.175 nan 8.240 nan 0.000 0.536 483 L N 1.099 122.333 121.223 0.019 0.000 2.191 483 L HA 0.220 4.561 4.340 0.003 0.000 0.212 483 L C 1.679 178.548 176.870 -0.001 0.000 1.103 483 L CA 1.593 56.436 54.840 0.005 0.000 0.769 483 L CB -0.326 41.729 42.059 -0.006 0.000 0.908 483 L HN 0.062 nan 8.230 nan 0.000 0.438 484 K N 0.100 120.502 120.400 0.004 0.000 2.417 484 K HA 0.330 4.652 4.320 0.003 0.000 0.196 484 K C 0.702 177.307 176.600 0.008 0.000 1.023 484 K CA 0.609 56.899 56.287 0.004 0.000 1.122 484 K CB -0.010 32.492 32.500 0.004 0.000 0.850 484 K HN 0.287 nan 8.250 nan 0.000 0.521 485 A N 2.355 125.182 122.820 0.012 0.000 3.063 485 A HA 0.082 4.403 4.320 0.003 0.000 0.263 485 A C 0.197 177.792 177.584 0.019 0.000 1.736 485 A CA -0.239 51.807 52.037 0.015 0.000 1.408 485 A CB -0.553 18.456 19.000 0.016 0.000 1.108 485 A HN 0.095 nan 8.150 nan 0.000 0.621 486 R N 1.928 122.439 120.500 0.017 0.000 2.230 486 R HA 0.311 4.653 4.340 0.003 0.000 0.337 486 R C -0.477 175.839 176.300 0.028 0.000 1.063 486 R CA 0.298 56.411 56.100 0.022 0.000 0.935 486 R CB 0.333 30.647 30.300 0.023 0.000 1.121 486 R HN 0.540 nan 8.270 nan 0.000 0.486 487 T N -0.572 113.999 114.554 0.028 0.000 2.950 487 T HA 0.563 4.915 4.350 0.003 0.000 0.288 487 T C -0.340 174.380 174.700 0.034 0.000 1.035 487 T CA -0.742 61.374 62.100 0.027 0.000 1.028 487 T CB 2.106 70.986 68.868 0.019 0.000 1.109 487 T HN 0.175 nan 8.240 nan 0.000 0.514 488 V N 1.220 121.152 119.914 0.029 0.000 2.462 488 V HA 0.622 4.743 4.120 0.003 0.000 0.288 488 V C 0.833 176.939 176.094 0.020 0.000 1.020 488 V CA -0.828 61.491 62.300 0.033 0.000 0.857 488 V CB 1.224 33.070 31.823 0.039 0.000 1.013 488 V HN 1.314 nan 8.190 nan 0.000 0.431 489 G N 3.150 111.961 108.800 0.019 0.000 2.569 489 G HA2 0.421 4.383 3.960 0.003 0.000 0.249 489 G HA3 0.421 4.383 3.960 0.003 0.000 0.249 489 G C -0.030 174.874 174.900 0.007 0.000 1.216 489 G CA -0.313 44.793 45.100 0.010 0.000 0.845 489 G HN 0.551 nan 8.290 nan 0.000 0.568 490 V N 3.189 123.103 119.914 -0.001 0.000 2.763 490 V HA 0.096 4.217 4.120 0.003 0.000 0.306 490 V C -1.050 175.044 176.094 -0.000 0.000 1.059 490 V CA -0.876 61.421 62.300 -0.004 0.000 1.138 490 V CB 0.751 32.565 31.823 -0.015 0.000 0.940 490 V HN 0.722 nan 8.190 nan 0.000 0.489 491 P HA 0.073 nan 4.420 nan 0.000 0.268 491 P C -0.421 176.884 177.300 0.008 0.000 1.208 491 P CA -0.415 62.691 63.100 0.009 0.000 0.777 491 P CB 0.308 32.015 31.700 0.012 0.000 0.875 492 N N 1.848 120.557 118.700 0.016 0.000 2.412 492 N HA -0.052 4.689 4.740 0.003 0.000 0.258 492 N C 0.246 175.774 175.510 0.030 0.000 1.236 492 N CA 0.486 53.550 53.050 0.023 0.000 0.882 492 N CB -0.017 38.490 38.487 0.034 0.000 1.066 492 N HN 0.456 nan 8.380 nan 0.000 0.465 493 D N 2.741 123.162 120.400 0.036 0.000 2.470 493 D HA -0.003 4.639 4.640 0.003 0.000 0.226 493 D C 1.473 177.833 176.300 0.100 0.000 1.196 493 D CA -0.332 53.702 54.000 0.057 0.000 0.979 493 D CB 0.222 41.045 40.800 0.038 0.000 1.059 493 D HN 0.345 nan 8.370 nan 0.000 0.515 494 V N 3.782 123.740 119.914 0.074 0.000 2.287 494 V HA -0.254 3.868 4.120 0.003 0.000 0.248 494 V C 2.115 178.259 176.094 0.084 0.000 1.053 494 V CA 1.264 63.608 62.300 0.073 0.000 1.027 494 V CB -0.594 31.259 31.823 0.050 0.000 0.646 494 V HN 0.499 nan 8.190 nan 0.000 0.447 495 L N -1.189 120.086 121.223 0.085 0.000 1.994 495 L HA -0.150 4.191 4.340 0.003 0.000 0.208 495 L C 2.683 179.611 176.870 0.096 0.000 1.071 495 L CA 2.655 57.541 54.840 0.077 0.000 0.745 495 L CB -1.057 41.045 42.059 0.071 0.000 0.892 495 L HN 0.488 nan 8.230 nan 0.000 0.431 496 Y N 1.338 121.655 120.300 0.030 0.000 2.114 496 Y HA -0.323 4.229 4.550 0.003 0.000 0.282 496 Y C 2.303 178.242 175.900 0.065 0.000 1.165 496 Y CA 2.263 60.385 58.100 0.036 0.000 1.148 496 Y CB -0.379 38.086 38.460 0.009 0.000 0.972 496 Y HN 0.251 nan 8.280 nan 0.000 0.504 497 N N -0.789 118.020 118.700 0.183 0.000 2.300 497 N HA -0.144 4.598 4.740 0.003 0.000 0.179 497 N C 1.669 177.236 175.510 0.095 0.000 1.016 497 N CA 0.744 53.877 53.050 0.139 0.000 0.876 497 N CB -0.125 38.450 38.487 0.148 0.000 0.979 497 N HN 0.341 nan 8.380 nan 0.000 0.432 498 E N 1.353 121.590 120.200 0.062 0.000 2.047 498 E HA -0.094 4.258 4.350 0.003 0.000 0.191 498 E C 1.833 178.440 176.600 0.012 0.000 0.987 498 E CA 0.826 57.250 56.400 0.039 0.000 0.799 498 E CB -0.447 29.272 29.700 0.031 0.000 0.752 498 E HN 0.029 nan 8.360 nan 0.000 0.449 499 V N -0.123 119.782 119.914 -0.015 0.000 2.515 499 V HA -0.099 4.023 4.120 0.003 0.000 0.250 499 V C 0.690 176.743 176.094 -0.068 0.000 1.058 499 V CA 1.221 63.493 62.300 -0.048 0.000 1.064 499 V CB -0.502 31.285 31.823 -0.060 0.000 0.675 499 V HN 0.453 nan 8.190 nan 0.000 0.461 500 Y N 1.952 122.125 120.300 -0.213 0.000 2.702 500 Y HA 0.108 4.659 4.550 0.002 0.000 0.336 500 Y C 0.408 176.246 175.900 -0.104 0.000 1.235 500 Y CA 0.460 58.435 58.100 -0.209 0.000 1.492 500 Y CB 0.331 38.637 38.460 -0.257 0.000 1.308 500 Y HN 0.327 nan 8.280 nan 0.000 0.589 501 E N 4.247 123.851 120.200 -0.993 0.000 2.182 501 E HA 0.318 4.670 4.350 0.003 0.000 0.258 501 E C -0.198 175.776 176.600 -1.044 0.000 0.879 501 E CA -0.630 55.340 56.400 -0.717 0.000 0.754 501 E CB 1.242 30.708 29.700 -0.389 0.000 1.162 501 E HN 0.904 nan 8.360 nan 0.000 0.419 502 G N 3.519 111.949 108.800 -0.616 0.000 2.616 502 G HA2 0.298 4.260 3.960 0.003 0.000 0.268 502 G HA3 0.298 4.260 3.960 0.003 0.000 0.268 502 G C -2.023 172.805 174.900 -0.120 0.000 1.213 502 G CA -0.796 44.168 45.100 -0.227 0.000 0.926 502 G HN 0.301 nan 8.290 nan 0.000 0.523 503 P HA 0.270 nan 4.420 nan 0.000 0.270 503 P C 0.115 177.405 177.300 -0.017 0.000 1.223 503 P CA 0.001 63.094 63.100 -0.011 0.000 0.785 503 P CB 0.753 32.468 31.700 0.025 0.000 0.923 504 T N -1.238 113.302 114.554 -0.022 0.000 2.916 504 T HA 0.644 4.996 4.350 0.003 0.000 0.292 504 T C -0.189 174.500 174.700 -0.018 0.000 1.055 504 T CA -0.959 61.129 62.100 -0.020 0.000 1.009 504 T CB 0.623 69.475 68.868 -0.027 0.000 1.118 504 T HN 0.080 nan 8.240 nan 0.000 0.497 505 L N 1.449 122.662 121.223 -0.017 0.000 2.439 505 L HA 0.451 4.792 4.340 0.003 0.000 0.261 505 L C 1.444 178.288 176.870 -0.043 0.000 1.153 505 L CA -0.775 54.048 54.840 -0.028 0.000 0.808 505 L CB 0.902 42.947 42.059 -0.024 0.000 1.126 505 L HN 0.851 nan 8.230 nan 0.000 0.460 506 T N 0.834 115.347 114.554 -0.067 0.000 2.795 506 T HA 0.115 4.467 4.350 0.003 0.000 0.314 506 T C -0.220 174.412 174.700 -0.113 0.000 1.069 506 T CA -0.214 61.833 62.100 -0.088 0.000 1.071 506 T CB 0.240 69.038 68.868 -0.117 0.000 0.988 506 T HN 0.614 nan 8.240 nan 0.000 0.543 507 E N 1.110 121.250 120.200 -0.100 0.000 2.299 507 E HA 0.431 4.783 4.350 0.003 0.000 0.265 507 E C -0.823 175.717 176.600 -0.099 0.000 0.911 507 E CA -0.801 55.562 56.400 -0.062 0.000 0.789 507 E CB 1.092 30.806 29.700 0.024 0.000 1.246 507 E HN 0.474 nan 8.360 nan 0.000 0.427 508 F N 1.334 121.281 119.950 -0.005 0.000 2.444 508 F HA 0.051 4.579 4.527 0.002 0.000 0.331 508 F C 1.454 177.251 175.800 -0.005 0.000 1.167 508 F CA -0.106 57.891 58.000 -0.005 0.000 1.262 508 F CB 0.449 39.447 39.000 -0.004 0.000 1.196 508 F HN 0.217 nan 8.300 nan 0.000 0.583 509 E N 0.887 121.206 120.200 0.199 0.000 2.418 509 E HA -0.040 4.312 4.350 0.003 0.000 0.261 509 E C -0.701 175.957 176.600 0.096 0.000 1.070 509 E CA -0.016 56.448 56.400 0.106 0.000 0.931 509 E CB 0.259 30.007 29.700 0.081 0.000 0.954 509 E HN 0.366 nan 8.360 nan 0.000 0.439 510 D N 0.997 121.431 120.400 0.057 0.000 2.401 510 D HA 0.141 4.783 4.640 0.003 0.000 0.254 510 D C 0.305 176.623 176.300 0.030 0.000 1.192 510 D CA 0.132 54.156 54.000 0.040 0.000 0.885 510 D CB 0.719 41.535 40.800 0.026 0.000 1.147 510 D HN 0.407 nan 8.370 nan 0.000 0.478 511 A N 0.000 122.832 122.820 0.021 0.000 2.254 511 A HA 0.000 4.322 4.320 0.003 0.000 0.244 511 A CA 0.000 52.041 52.037 0.006 0.000 0.836 511 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 511 A HN 0.000 nan 8.150 nan 0.000 0.486