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 3e05_1_C DATA FIRST_RESID 212 DATA SEQUENCE AQYPVIGIDD DEFATAKKLI TKQEVRAVTL SKLRLQDDLV MWDIGAGSAS DATA SEQUENCE VSIEASNLMP NGRIFALERN PQYLGFIRDN LKKFVARNVT LVEAFAPEGL DATA SEQUENCE DDLPDPDRVF IGGSGGMLEE IIDAVDRRLK SEGVIVLNAV TLDTLTKAVE DATA SEQUENCE FLEDHGYMVE VACVNVAKTK GXTEYKMFES HNPVYIITAW K 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 212 A HA 0.000 nan 4.320 nan 0.000 0.244 212 A C 0.000 177.533 177.584 -0.085 0.000 1.274 212 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 212 A CB 0.000 19.006 19.000 0.010 0.000 0.831 213 Q N -0.411 119.296 119.800 -0.155 0.000 2.165 213 Q HA 0.103 4.444 4.340 0.001 0.000 0.197 213 Q C -0.534 175.154 176.000 -0.521 0.000 0.952 213 Q CA 1.306 56.859 55.803 -0.417 0.000 0.848 213 Q CB 0.152 28.482 28.738 -0.679 0.000 0.931 213 Q HN 0.735 nan 8.270 nan 0.000 0.470 214 Y N 0.780 121.108 120.300 0.047 0.000 2.487 214 Y HA 0.350 4.901 4.550 0.001 0.000 0.337 214 Y C -1.723 174.190 175.900 0.020 0.000 1.076 214 Y CA -2.483 55.648 58.100 0.052 0.000 1.115 214 Y CB 0.589 39.125 38.460 0.127 0.000 1.235 214 Y HN 0.121 nan 8.280 nan 0.000 0.468 215 P HA 0.124 nan 4.420 nan 0.000 0.276 215 P C 0.580 177.917 177.300 0.061 0.000 1.261 215 P CA -0.365 62.781 63.100 0.077 0.000 0.800 215 P CB 1.410 33.142 31.700 0.054 0.000 1.066 216 V N 0.376 120.310 119.914 0.034 0.000 2.261 216 V HA -0.144 3.977 4.120 0.001 0.000 0.246 216 V C 1.490 177.583 176.094 -0.002 0.000 1.047 216 V CA 1.949 64.259 62.300 0.017 0.000 1.015 216 V CB -0.957 30.872 31.823 0.009 0.000 0.642 216 V HN 0.580 nan 8.190 nan 0.000 0.446 217 I N -4.042 116.525 120.570 -0.004 0.000 3.042 217 I HA 0.828 4.998 4.170 0.001 0.000 0.310 217 I C 0.485 176.601 176.117 -0.002 0.000 1.117 217 I CA -0.293 60.997 61.300 -0.016 0.000 1.003 217 I CB 2.010 39.993 38.000 -0.028 0.000 1.228 217 I HN 0.299 nan 8.210 nan 0.000 0.443 218 G N 3.480 112.279 108.800 -0.002 0.000 2.164 218 G HA2 -0.155 3.805 3.960 0.001 0.000 0.212 218 G HA3 -0.155 3.805 3.960 0.001 0.000 0.212 218 G C -0.234 174.692 174.900 0.043 0.000 1.031 218 G CA -0.171 44.940 45.100 0.018 0.000 0.730 218 G HN 0.673 nan 8.290 nan 0.000 0.501 219 I N 1.216 121.810 120.570 0.041 0.000 2.598 219 I HA 0.081 4.251 4.170 0.001 0.000 0.284 219 I C 0.960 177.151 176.117 0.124 0.000 1.140 219 I CA -0.270 61.049 61.300 0.031 0.000 1.420 219 I CB 0.541 38.401 38.000 -0.233 0.000 1.387 219 I HN 0.175 nan 8.210 nan 0.000 0.553 220 D N 5.899 126.362 120.400 0.104 0.000 2.493 220 D HA -0.101 4.539 4.640 0.001 0.000 0.240 220 D C 0.646 177.059 176.300 0.188 0.000 1.142 220 D CA -0.006 54.066 54.000 0.120 0.000 0.872 220 D CB 0.930 41.790 40.800 0.100 0.000 1.173 220 D HN 0.482 nan 8.370 nan 0.000 0.467 221 D N 2.649 123.162 120.400 0.187 0.000 2.182 221 D HA -0.161 4.479 4.640 0.001 0.000 0.201 221 D C 0.979 177.408 176.300 0.214 0.000 0.986 221 D CA 0.969 55.104 54.000 0.225 0.000 0.847 221 D CB 0.107 40.950 40.800 0.072 0.000 0.942 221 D HN 0.487 nan 8.370 nan 0.000 0.467 222 D N 0.399 120.874 120.400 0.125 0.000 2.348 222 D HA -0.067 4.573 4.640 0.001 0.000 0.216 222 D C 1.581 177.920 176.300 0.066 0.000 0.970 222 D CA 0.366 54.414 54.000 0.080 0.000 0.889 222 D CB 0.013 40.846 40.800 0.054 0.000 0.912 222 D HN 0.260 nan 8.370 nan 0.000 0.524 223 E N -0.288 119.948 120.200 0.059 0.000 2.427 223 E HA -0.020 4.331 4.350 0.001 0.000 0.196 223 E C 0.071 176.608 176.600 -0.105 0.000 1.028 223 E CA 0.141 56.523 56.400 -0.030 0.000 0.864 223 E CB 0.071 29.755 29.700 -0.028 0.000 0.813 223 E HN 0.294 nan 8.360 nan 0.000 0.514 224 F N 0.861 120.855 119.950 0.074 0.000 2.404 224 F HA 0.381 4.909 4.527 0.001 0.000 0.339 224 F C 0.721 176.473 175.800 -0.080 0.000 1.105 224 F CA -1.040 56.993 58.000 0.055 0.000 1.087 224 F CB 0.967 39.956 39.000 -0.018 0.000 1.143 224 F HN -0.236 nan 8.300 nan 0.000 0.491 225 A N 2.828 125.696 122.820 0.080 0.000 2.491 225 A HA 0.489 4.809 4.320 0.001 0.000 0.261 225 A C 0.274 177.530 177.584 -0.545 0.000 1.101 225 A CA 0.462 52.405 52.037 -0.156 0.000 0.772 225 A CB -0.009 19.009 19.000 0.029 0.000 1.043 225 A HN 0.788 nan 8.150 nan 0.000 0.501 226 T N 0.310 114.299 114.554 -0.942 0.000 2.711 226 T HA 0.675 5.025 4.350 0.001 0.000 0.302 226 T C -0.700 173.487 174.700 -0.854 0.000 1.373 226 T CA 0.306 61.781 62.100 -1.042 0.000 1.000 226 T CB 1.236 69.877 68.868 -0.379 0.000 1.483 226 T HN 1.739 nan 8.240 nan 0.000 0.499 227 A N 1.199 123.818 122.820 -0.334 0.000 2.387 227 A HA 0.816 5.136 4.320 0.001 0.000 0.298 227 A C -0.592 176.984 177.584 -0.015 0.000 1.165 227 A CA -0.780 51.261 52.037 0.006 0.000 0.814 227 A CB 1.156 20.357 19.000 0.334 0.000 1.357 227 A HN 0.882 nan 8.150 nan 0.000 0.443 228 K N 0.800 121.224 120.400 0.040 0.000 2.430 228 K HA 0.127 4.447 4.320 0.001 0.000 0.280 228 K C -0.159 176.455 176.600 0.022 0.000 1.063 228 K CA 0.822 57.124 56.287 0.025 0.000 1.071 228 K CB -0.341 32.187 32.500 0.046 0.000 0.899 228 K HN 0.601 nan 8.250 nan 0.000 0.473 229 K N 1.932 122.325 120.400 -0.011 0.000 3.446 229 K HA -0.211 4.109 4.320 0.001 0.000 0.312 229 K C 0.523 177.102 176.600 -0.036 0.000 1.329 229 K CA 0.830 57.106 56.287 -0.018 0.000 0.935 229 K CB -1.196 31.312 32.500 0.013 0.000 1.281 229 K HN 0.604 nan 8.250 nan 0.000 0.457 230 L N 0.766 121.945 121.223 -0.074 0.000 2.221 230 L HA 0.291 4.632 4.340 0.001 0.000 0.202 230 L C 0.947 177.728 176.870 -0.147 0.000 1.074 230 L CA 0.738 55.497 54.840 -0.135 0.000 0.795 230 L CB 0.214 42.119 42.059 -0.256 0.000 0.960 230 L HN 0.290 nan 8.230 nan 0.000 0.458 231 I N 0.714 121.185 120.570 -0.165 0.000 2.752 231 I HA -0.058 4.113 4.170 0.001 0.000 0.287 231 I C -0.153 175.865 176.117 -0.165 0.000 1.188 231 I CA 0.124 61.304 61.300 -0.199 0.000 1.427 231 I CB 0.723 38.586 38.000 -0.229 0.000 1.365 231 I HN 0.166 nan 8.210 nan 0.000 0.585 232 T N 8.106 122.555 114.554 -0.174 0.000 2.743 232 T HA 0.140 4.491 4.350 0.001 0.000 0.290 232 T C -0.005 174.580 174.700 -0.192 0.000 0.908 232 T CA -0.476 61.541 62.100 -0.138 0.000 1.092 232 T CB -0.100 68.696 68.868 -0.119 0.000 0.882 232 T HN 0.448 nan 8.240 nan 0.000 0.531 233 K N 2.675 122.974 120.400 -0.169 0.000 2.319 233 K HA 0.059 4.379 4.320 0.001 0.000 0.265 233 K C 1.641 178.176 176.600 -0.109 0.000 1.000 233 K CA -0.441 55.745 56.287 -0.167 0.000 0.943 233 K CB 0.724 33.066 32.500 -0.262 0.000 0.950 233 K HN 0.625 nan 8.250 nan 0.000 0.485 234 Q N 1.756 121.519 119.800 -0.062 0.000 2.118 234 Q HA -0.311 4.030 4.340 0.001 0.000 0.211 234 Q C 0.986 176.973 176.000 -0.022 0.000 0.998 234 Q CA 2.224 58.010 55.803 -0.030 0.000 0.872 234 Q CB 0.147 28.900 28.738 0.025 0.000 0.925 234 Q HN 0.567 nan 8.270 nan 0.000 0.414 235 E N -0.448 119.761 120.200 0.014 0.000 2.028 235 E HA -0.123 4.228 4.350 0.001 0.000 0.191 235 E C 2.044 178.638 176.600 -0.009 0.000 0.988 235 E CA 1.316 57.728 56.400 0.019 0.000 0.799 235 E CB -0.210 29.526 29.700 0.060 0.000 0.755 235 E HN 0.151 nan 8.360 nan 0.000 0.447 236 V N 1.029 120.937 119.914 -0.011 0.000 2.407 236 V HA -0.273 3.847 4.120 0.001 0.000 0.248 236 V C 2.413 178.461 176.094 -0.076 0.000 1.055 236 V CA 1.892 64.174 62.300 -0.031 0.000 1.049 236 V CB -0.407 31.403 31.823 -0.021 0.000 0.662 236 V HN 0.206 nan 8.190 nan 0.000 0.455 237 R N 0.013 120.448 120.500 -0.108 0.000 2.083 237 R HA -0.204 4.137 4.340 0.001 0.000 0.237 237 R C 2.331 178.542 176.300 -0.148 0.000 1.137 237 R CA 1.831 57.829 56.100 -0.170 0.000 0.951 237 R CB -0.470 29.722 30.300 -0.180 0.000 0.851 237 R HN 0.498 nan 8.270 nan 0.000 0.434 238 A N 0.159 122.922 122.820 -0.095 0.000 1.883 238 A HA -0.129 4.191 4.320 0.001 0.000 0.217 238 A C 2.285 179.826 177.584 -0.071 0.000 1.186 238 A CA 1.779 53.772 52.037 -0.073 0.000 0.624 238 A CB -0.618 18.356 19.000 -0.044 0.000 0.822 238 A HN 0.243 nan 8.150 nan 0.000 0.444 239 V N -0.340 119.539 119.914 -0.059 0.000 2.295 239 V HA -0.231 3.889 4.120 0.001 0.000 0.246 239 V C 2.723 178.781 176.094 -0.061 0.000 1.049 239 V CA 2.447 64.719 62.300 -0.047 0.000 1.024 239 V CB -1.427 30.379 31.823 -0.028 0.000 0.648 239 V HN 0.603 nan 8.190 nan 0.000 0.447 240 T N 0.800 115.298 114.554 -0.093 0.000 2.665 240 T HA -0.224 4.127 4.350 0.001 0.000 0.268 240 T C 1.853 176.459 174.700 -0.157 0.000 1.035 240 T CA 1.918 63.933 62.100 -0.142 0.000 1.151 240 T CB -0.384 68.302 68.868 -0.304 0.000 0.862 240 T HN 0.324 nan 8.240 nan 0.000 0.438 241 L N 1.356 122.481 121.223 -0.163 0.000 2.093 241 L HA -0.083 4.257 4.340 0.001 0.000 0.208 241 L C 2.918 179.738 176.870 -0.082 0.000 1.085 241 L CA 1.341 56.103 54.840 -0.130 0.000 0.755 241 L CB -0.717 41.270 42.059 -0.122 0.000 0.904 241 L HN 0.374 nan 8.230 nan 0.000 0.435 242 S N -0.559 115.099 115.700 -0.071 0.000 2.382 242 S HA -0.154 4.316 4.470 0.001 0.000 0.228 242 S C 2.021 176.586 174.600 -0.058 0.000 1.027 242 S CA 0.698 58.864 58.200 -0.058 0.000 0.991 242 S CB -0.203 62.968 63.200 -0.049 0.000 0.823 242 S HN 0.239 nan 8.310 nan 0.000 0.469 243 K N 1.400 121.771 120.400 -0.049 0.000 2.211 243 K HA 0.224 4.544 4.320 0.001 0.000 0.203 243 K C 1.921 178.501 176.600 -0.033 0.000 1.050 243 K CA 0.622 56.888 56.287 -0.035 0.000 0.945 243 K CB -0.763 31.742 32.500 0.007 0.000 0.732 243 K HN 0.455 nan 8.250 nan 0.000 0.451 244 L N -0.015 121.190 121.223 -0.030 0.000 2.465 244 L HA 0.036 4.377 4.340 0.001 0.000 0.224 244 L C 0.307 177.159 176.870 -0.030 0.000 1.145 244 L CA 0.135 54.968 54.840 -0.012 0.000 0.834 244 L CB -0.214 41.836 42.059 -0.014 0.000 0.944 244 L HN 0.165 nan 8.230 nan 0.000 0.451 245 R N 0.466 120.933 120.500 -0.053 0.000 3.267 245 R HA -0.158 4.182 4.340 0.001 0.000 0.254 245 R C -0.573 175.702 176.300 -0.042 0.000 0.993 245 R CA 0.084 56.146 56.100 -0.064 0.000 0.670 245 R CB -1.677 28.566 30.300 -0.095 0.000 1.125 245 R HN 0.247 nan 8.270 nan 0.000 0.434 246 L N 1.391 122.593 121.223 -0.034 0.000 2.397 246 L HA 0.161 4.501 4.340 0.001 0.000 0.271 246 L C 0.982 177.840 176.870 -0.019 0.000 1.148 246 L CA 0.343 55.170 54.840 -0.022 0.000 0.825 246 L CB 0.866 42.913 42.059 -0.021 0.000 1.117 246 L HN 0.341 nan 8.230 nan 0.000 0.456 247 Q N 0.636 120.430 119.800 -0.011 0.000 2.495 247 Q HA 0.418 4.758 4.340 0.001 0.000 0.287 247 Q C -1.451 174.549 176.000 -0.000 0.000 1.078 247 Q CA -1.110 54.688 55.803 -0.008 0.000 0.793 247 Q CB 2.050 30.783 28.738 -0.009 0.000 1.459 247 Q HN 0.351 nan 8.270 nan 0.000 0.422 248 D N 0.340 120.741 120.400 0.001 0.000 2.378 248 D HA 0.009 4.650 4.640 0.001 0.000 0.238 248 D C 0.004 176.311 176.300 0.012 0.000 1.180 248 D CA 1.006 55.010 54.000 0.007 0.000 0.895 248 D CB 0.398 41.201 40.800 0.005 0.000 1.192 248 D HN 0.691 nan 8.370 nan 0.000 0.438 249 D N -0.473 119.938 120.400 0.018 0.000 2.911 249 D HA -0.196 4.444 4.640 0.001 0.000 0.199 249 D C 0.066 176.388 176.300 0.036 0.000 1.041 249 D CA 0.455 54.471 54.000 0.026 0.000 1.013 249 D CB -1.143 39.671 40.800 0.023 0.000 1.093 249 D HN 0.330 nan 8.370 nan 0.000 0.431 250 L N 0.790 122.034 121.223 0.035 0.000 2.456 250 L HA 0.386 4.726 4.340 0.001 0.000 0.257 250 L C 0.920 177.835 176.870 0.076 0.000 1.162 250 L CA -0.546 54.320 54.840 0.042 0.000 0.808 250 L CB 1.059 43.134 42.059 0.028 0.000 1.136 250 L HN -0.262 nan 8.230 nan 0.000 0.466 251 V N 2.708 122.676 119.914 0.090 0.000 2.370 251 V HA 0.359 4.479 4.120 0.001 0.000 0.279 251 V C 0.031 176.207 176.094 0.136 0.000 1.029 251 V CA -0.236 62.167 62.300 0.172 0.000 0.870 251 V CB 1.404 33.337 31.823 0.184 0.000 0.984 251 V HN 0.668 nan 8.190 nan 0.000 0.451 252 M N 5.252 124.997 119.600 0.241 0.000 2.393 252 M HA 0.544 5.024 4.480 0.001 0.000 0.316 252 M C -1.934 174.664 176.300 0.496 0.000 1.087 252 M CA -0.450 54.988 55.300 0.231 0.000 0.937 252 M CB 1.908 34.605 32.600 0.162 0.000 1.668 252 M HN 0.589 nan 8.290 nan 0.000 0.438 253 W N 2.709 124.121 121.300 0.185 0.000 2.469 253 W HA 0.398 5.059 4.660 0.001 0.000 0.320 253 W C -0.607 176.016 176.519 0.172 0.000 1.086 253 W CA -0.615 56.841 57.345 0.186 0.000 1.211 253 W CB 0.915 30.441 29.460 0.110 0.000 1.298 253 W HN 0.505 nan 8.180 nan 0.000 0.525 254 D N 3.261 123.887 120.400 0.377 0.000 2.464 254 D HA 0.336 4.976 4.640 0.001 0.000 0.243 254 D C -0.812 175.609 176.300 0.202 0.000 1.104 254 D CA -0.252 53.933 54.000 0.309 0.000 0.883 254 D CB 0.278 41.242 40.800 0.273 0.000 1.050 254 D HN 0.229 nan 8.370 nan 0.000 0.524 255 I N 2.612 123.267 120.570 0.142 0.000 2.325 255 I HA 0.369 4.539 4.170 0.001 0.000 0.291 255 I C 1.209 177.345 176.117 0.031 0.000 1.019 255 I CA -0.388 60.952 61.300 0.067 0.000 1.302 255 I CB 1.413 39.448 38.000 0.059 0.000 1.401 255 I HN 0.671 nan 8.210 nan 0.000 0.485 256 G N 4.727 113.569 108.800 0.071 0.000 2.417 256 G HA2 -0.206 3.755 3.960 0.001 0.000 0.291 256 G HA3 -0.206 3.755 3.960 0.001 0.000 0.291 256 G C 0.807 175.770 174.900 0.106 0.000 1.094 256 G CA 0.091 45.255 45.100 0.106 0.000 1.146 256 G HN 0.914 nan 8.290 nan 0.000 0.519 257 A N -0.313 122.575 122.820 0.112 0.000 2.015 257 A HA 0.447 4.768 4.320 0.001 0.000 0.219 257 A C 3.048 180.684 177.584 0.086 0.000 1.163 257 A CA 2.265 54.374 52.037 0.120 0.000 0.646 257 A CB -0.478 18.586 19.000 0.107 0.000 0.806 257 A HN 2.791 nan 8.150 nan 0.000 0.448 258 G N -1.200 107.651 108.800 0.084 0.000 2.687 258 G HA2 -0.351 3.609 3.960 0.001 0.000 0.303 258 G HA3 -0.351 3.609 3.960 0.001 0.000 0.303 258 G C 1.136 176.043 174.900 0.011 0.000 1.209 258 G CA 0.743 45.814 45.100 -0.047 0.000 0.968 258 G HN 0.866 nan 8.290 nan 0.000 0.549 259 S N 1.610 117.294 115.700 -0.028 0.000 2.556 259 S HA 0.478 4.948 4.470 0.001 0.000 0.216 259 S C 1.579 176.207 174.600 0.046 0.000 0.970 259 S CA 1.499 59.729 58.200 0.049 0.000 0.912 259 S CB 0.197 63.352 63.200 -0.074 0.000 0.790 259 S HN 2.378 nan 8.310 nan 0.000 0.504 260 A N 1.317 124.144 122.820 0.011 0.000 2.847 260 A HA -0.243 4.077 4.320 0.001 0.000 0.263 260 A C 1.774 179.311 177.584 -0.079 0.000 1.391 260 A CA 1.068 53.115 52.037 0.016 0.000 0.866 260 A CB -2.672 16.377 19.000 0.082 0.000 1.057 260 A HN 0.831 nan 8.150 nan 0.000 0.673 261 S N -1.426 114.089 115.700 -0.307 0.000 2.402 261 S HA -0.075 4.396 4.470 0.001 0.000 0.229 261 S C 1.674 176.084 174.600 -0.318 0.000 1.021 261 S CA 1.484 59.324 58.200 -0.599 0.000 0.974 261 S CB -0.570 61.872 63.200 -1.263 0.000 0.800 261 S HN 1.059 nan 8.310 nan 0.000 0.484 262 V N 1.890 121.659 119.914 -0.243 0.000 2.379 262 V HA -0.107 4.014 4.120 0.001 0.000 0.245 262 V C 2.883 178.900 176.094 -0.127 0.000 1.044 262 V CA 1.945 64.103 62.300 -0.237 0.000 1.036 262 V CB -1.190 30.407 31.823 -0.377 0.000 0.664 262 V HN 0.527 nan 8.190 nan 0.000 0.453 263 S N 0.073 115.746 115.700 -0.045 0.000 2.359 263 S HA -0.159 4.311 4.470 0.001 0.000 0.224 263 S C 1.900 176.493 174.600 -0.011 0.000 1.035 263 S CA 1.821 60.022 58.200 0.002 0.000 1.018 263 S CB -0.370 62.854 63.200 0.041 0.000 0.876 263 S HN 0.488 nan 8.310 nan 0.000 0.448 264 I N 1.422 121.987 120.570 -0.009 0.000 2.179 264 I HA -0.206 3.965 4.170 0.001 0.000 0.242 264 I C 2.524 178.619 176.117 -0.036 0.000 1.088 264 I CA 1.367 62.669 61.300 0.004 0.000 1.357 264 I CB -0.315 37.717 38.000 0.054 0.000 1.051 264 I HN 0.321 nan 8.210 nan 0.000 0.409 265 E N 0.613 120.773 120.200 -0.066 0.000 2.107 265 E HA -0.148 4.203 4.350 0.001 0.000 0.191 265 E C 2.357 178.923 176.600 -0.055 0.000 0.982 265 E CA 0.991 57.350 56.400 -0.068 0.000 0.809 265 E CB -0.165 29.484 29.700 -0.084 0.000 0.756 265 E HN 0.502 nan 8.360 nan 0.000 0.459 266 A N 1.657 124.441 122.820 -0.060 0.000 1.917 266 A HA -0.258 4.062 4.320 0.001 0.000 0.219 266 A C 2.348 179.919 177.584 -0.021 0.000 1.182 266 A CA 2.148 54.160 52.037 -0.042 0.000 0.633 266 A CB -0.761 18.218 19.000 -0.033 0.000 0.819 266 A HN 0.348 nan 8.150 nan 0.000 0.448 267 S N 0.247 115.938 115.700 -0.015 0.000 2.402 267 S HA -0.178 4.292 4.470 0.001 0.000 0.229 267 S C 1.656 176.255 174.600 -0.002 0.000 1.021 267 S CA 1.359 59.555 58.200 -0.007 0.000 0.974 267 S CB -0.632 62.566 63.200 -0.003 0.000 0.800 267 S HN 0.578 nan 8.310 nan 0.000 0.484 268 N N 2.035 120.732 118.700 -0.005 0.000 2.188 268 N HA 0.104 4.845 4.740 0.001 0.000 0.184 268 N C 1.698 177.206 175.510 -0.003 0.000 1.018 268 N CA 1.251 54.301 53.050 0.000 0.000 0.858 268 N CB -0.582 37.904 38.487 -0.001 0.000 0.989 268 N HN 0.458 nan 8.380 nan 0.000 0.426 269 L N -0.289 120.927 121.223 -0.012 0.000 2.217 269 L HA 0.098 4.438 4.340 0.001 0.000 0.211 269 L C 0.682 177.548 176.870 -0.007 0.000 1.107 269 L CA 0.739 55.572 54.840 -0.013 0.000 0.783 269 L CB -0.100 41.946 42.059 -0.022 0.000 0.919 269 L HN 0.029 nan 8.230 nan 0.000 0.442 270 M N 0.639 120.236 119.600 -0.004 0.000 2.488 270 M HA 0.220 4.701 4.480 0.001 0.000 0.204 270 M C -1.808 174.494 176.300 0.003 0.000 0.969 270 M CA -1.332 53.969 55.300 0.002 0.000 0.720 270 M CB 1.377 33.981 32.600 0.006 0.000 1.427 270 M HN -0.220 nan 8.290 nan 0.000 0.427 271 P HA -0.110 nan 4.420 nan 0.000 0.220 271 P C 0.353 177.656 177.300 0.005 0.000 1.148 271 P CA 1.443 64.546 63.100 0.005 0.000 0.803 271 P CB 0.183 31.888 31.700 0.008 0.000 0.782 272 N N -0.650 118.055 118.700 0.008 0.000 2.205 272 N HA 0.086 4.827 4.740 0.001 0.000 0.201 272 N C 1.198 176.719 175.510 0.017 0.000 1.128 272 N CA 0.170 53.227 53.050 0.012 0.000 0.867 272 N CB 0.552 39.047 38.487 0.014 0.000 0.996 272 N HN 0.123 nan 8.380 nan 0.000 0.503 273 G N 0.477 109.287 108.800 0.016 0.000 2.621 273 G HA2 0.444 4.404 3.960 0.001 0.000 0.271 273 G HA3 0.444 4.404 3.960 0.001 0.000 0.271 273 G C -0.254 174.655 174.900 0.015 0.000 1.236 273 G CA -0.408 44.708 45.100 0.027 0.000 0.958 273 G HN 0.105 nan 8.290 nan 0.000 0.512 274 R N -0.769 119.752 120.500 0.036 0.000 2.502 274 R HA 0.423 4.764 4.340 0.001 0.000 0.300 274 R C -1.421 174.851 176.300 -0.046 0.000 0.984 274 R CA -0.574 55.504 56.100 -0.036 0.000 0.882 274 R CB 1.940 32.270 30.300 0.050 0.000 1.180 274 R HN 0.308 nan 8.270 nan 0.000 0.444 275 I N 3.209 123.650 120.570 -0.216 0.000 2.433 275 I HA 0.365 4.535 4.170 0.001 0.000 0.292 275 I C -0.798 175.136 176.117 -0.305 0.000 1.001 275 I CA -0.344 60.906 61.300 -0.083 0.000 1.119 275 I CB 1.218 39.214 38.000 -0.007 0.000 1.289 275 I HN 0.406 nan 8.210 nan 0.000 0.438 276 F N 5.132 125.172 119.950 0.150 0.000 2.402 276 F HA 0.689 5.216 4.527 0.001 0.000 0.355 276 F C 0.424 176.260 175.800 0.060 0.000 1.123 276 F CA -0.724 57.322 58.000 0.077 0.000 1.021 276 F CB 1.457 40.472 39.000 0.024 0.000 1.160 276 F HN 0.447 nan 8.300 nan 0.000 0.451 277 A N 4.945 127.851 122.820 0.143 0.000 2.249 277 A HA 0.729 5.050 4.320 0.001 0.000 0.314 277 A C -1.016 176.608 177.584 0.067 0.000 1.290 277 A CA -0.497 51.605 52.037 0.109 0.000 0.893 277 A CB 0.288 19.337 19.000 0.081 0.000 1.165 277 A HN 0.668 nan 8.150 nan 0.000 0.530 278 L N 2.146 123.397 121.223 0.046 0.000 2.295 278 L HA 0.736 5.077 4.340 0.001 0.000 0.285 278 L C -0.005 176.856 176.870 -0.015 0.000 1.035 278 L CA 0.160 54.990 54.840 -0.017 0.000 0.806 278 L CB 1.592 43.614 42.059 -0.061 0.000 1.214 278 L HN 0.845 nan 8.230 nan 0.000 0.426 279 E N 1.997 122.148 120.200 -0.081 0.000 2.375 279 E HA 0.429 4.779 4.350 0.001 0.000 0.280 279 E C -0.672 175.726 176.600 -0.337 0.000 0.972 279 E CA -0.427 55.902 56.400 -0.117 0.000 0.782 279 E CB 1.365 31.071 29.700 0.010 0.000 1.229 279 E HN 0.363 nan 8.360 nan 0.000 0.439 280 R N 2.067 122.153 120.500 -0.691 0.000 2.541 280 R HA 0.278 4.619 4.340 0.001 0.000 0.332 280 R C -0.191 175.766 176.300 -0.572 0.000 0.951 280 R CA -0.253 55.334 56.100 -0.856 0.000 1.136 280 R CB 0.422 29.927 30.300 -1.325 0.000 1.449 280 R HN 0.444 nan 8.270 nan 0.000 0.531 281 N N 1.639 120.137 118.700 -0.335 0.000 2.452 281 N HA 0.025 4.765 4.740 0.001 0.000 0.266 281 N C -1.977 173.362 175.510 -0.285 0.000 1.175 281 N CA -1.396 51.493 53.050 -0.268 0.000 0.945 281 N CB 1.649 39.802 38.487 -0.557 0.000 1.063 281 N HN -0.084 nan 8.380 nan 0.000 0.472 282 P HA -0.174 nan 4.420 nan 0.000 0.215 282 P C 1.223 178.382 177.300 -0.235 0.000 1.153 282 P CA 1.316 64.302 63.100 -0.190 0.000 0.853 282 P CB 0.271 31.884 31.700 -0.145 0.000 0.788 283 Q N -1.610 117.993 119.800 -0.329 0.000 2.084 283 Q HA -0.199 4.141 4.340 0.001 0.000 0.202 283 Q C 1.841 177.459 176.000 -0.637 0.000 0.978 283 Q CA 1.448 56.984 55.803 -0.445 0.000 0.844 283 Q CB -0.349 28.154 28.738 -0.391 0.000 0.898 283 Q HN 0.205 nan 8.270 nan 0.000 0.426 284 Y N 0.363 120.367 120.300 -0.493 0.000 2.314 284 Y HA -0.118 4.433 4.550 0.001 0.000 0.293 284 Y C 2.091 177.884 175.900 -0.177 0.000 1.129 284 Y CA 0.433 58.334 58.100 -0.332 0.000 1.201 284 Y CB -0.718 37.723 38.460 -0.032 0.000 0.999 284 Y HN 0.126 nan 8.280 nan 0.000 0.541 285 L N -0.532 120.673 121.223 -0.030 0.000 2.042 285 L HA -0.199 4.141 4.340 0.001 0.000 0.210 285 L C 2.691 179.549 176.870 -0.021 0.000 1.076 285 L CA 1.493 56.315 54.840 -0.029 0.000 0.749 285 L CB -1.104 40.907 42.059 -0.079 0.000 0.893 285 L HN 0.295 nan 8.230 nan 0.000 0.432 286 G N -0.215 108.526 108.800 -0.098 0.000 2.459 286 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 286 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 286 G C 1.297 176.259 174.900 0.103 0.000 1.183 286 G CA 0.692 45.762 45.100 -0.049 0.000 0.776 286 G HN 0.160 nan 8.290 nan 0.000 0.552 287 F N 1.081 121.095 119.950 0.105 0.000 2.091 287 F HA -0.024 4.504 4.527 0.001 0.000 0.299 287 F C 2.714 178.574 175.800 0.100 0.000 1.103 287 F CA 0.290 58.352 58.000 0.104 0.000 1.228 287 F CB -1.062 38.003 39.000 0.109 0.000 0.984 287 F HN 0.088 nan 8.300 nan 0.000 0.477 288 I N -0.217 120.522 120.570 0.282 0.000 2.179 288 I HA -0.304 3.866 4.170 0.001 0.000 0.242 288 I C 2.574 178.777 176.117 0.143 0.000 1.088 288 I CA 1.318 62.733 61.300 0.192 0.000 1.357 288 I CB -0.471 37.611 38.000 0.135 0.000 1.051 288 I HN 0.063 nan 8.210 nan 0.000 0.409 289 R N 0.645 121.209 120.500 0.106 0.000 2.091 289 R HA -0.180 4.160 4.340 0.001 0.000 0.238 289 R C 1.913 178.254 176.300 0.069 0.000 1.136 289 R CA 1.725 57.867 56.100 0.069 0.000 0.959 289 R CB -0.523 29.802 30.300 0.043 0.000 0.856 289 R HN 0.387 nan 8.270 nan 0.000 0.437 290 D N 0.337 120.793 120.400 0.092 0.000 2.097 290 D HA -0.123 4.517 4.640 0.001 0.000 0.195 290 D C 1.565 177.883 176.300 0.030 0.000 0.989 290 D CA 1.103 55.140 54.000 0.061 0.000 0.827 290 D CB -0.360 40.499 40.800 0.099 0.000 0.966 290 D HN 0.177 nan 8.370 nan 0.000 0.456 291 N N 0.341 119.112 118.700 0.117 0.000 2.216 291 N HA -0.029 4.711 4.740 0.001 0.000 0.183 291 N C 2.113 177.742 175.510 0.198 0.000 1.017 291 N CA 0.271 53.433 53.050 0.186 0.000 0.861 291 N CB -0.290 38.442 38.487 0.409 0.000 0.986 291 N HN 0.240 nan 8.380 nan 0.000 0.428 292 L N 0.962 122.276 121.223 0.152 0.000 2.083 292 L HA -0.129 4.212 4.340 0.001 0.000 0.209 292 L C 2.460 179.366 176.870 0.060 0.000 1.083 292 L CA 1.115 56.026 54.840 0.118 0.000 0.752 292 L CB -0.282 41.825 42.059 0.080 0.000 0.899 292 L HN 0.156 nan 8.230 nan 0.000 0.433 293 K N 0.719 121.127 120.400 0.014 0.000 1.984 293 K HA -0.238 4.082 4.320 0.001 0.000 0.209 293 K C 2.236 178.778 176.600 -0.096 0.000 1.046 293 K CA 1.553 57.824 56.287 -0.027 0.000 0.934 293 K CB -0.041 32.441 32.500 -0.029 0.000 0.717 293 K HN 0.013 nan 8.250 nan 0.000 0.438 294 K N -0.482 119.787 120.400 -0.220 0.000 2.089 294 K HA -0.177 4.143 4.320 0.001 0.000 0.210 294 K C 1.331 177.578 176.600 -0.587 0.000 1.048 294 K CA 1.789 57.781 56.287 -0.492 0.000 0.926 294 K CB -0.071 31.922 32.500 -0.846 0.000 0.714 294 K HN 0.103 nan 8.250 nan 0.000 0.448 295 F N 0.086 119.960 119.950 -0.128 0.000 2.695 295 F HA 0.167 4.694 4.527 0.001 0.000 0.303 295 F C -0.029 175.750 175.800 -0.035 0.000 1.091 295 F CA -0.323 57.594 58.000 -0.138 0.000 1.300 295 F CB 0.583 39.462 39.000 -0.202 0.000 1.071 295 F HN -0.288 nan 8.300 nan 0.000 0.578 296 V N 0.850 120.823 119.914 0.098 0.000 5.957 296 V HA -0.275 3.845 4.120 0.001 0.000 0.225 296 V C 0.391 176.533 176.094 0.080 0.000 0.661 296 V CA 0.386 62.729 62.300 0.072 0.000 0.571 296 V CB -2.436 29.424 31.823 0.061 0.000 0.361 296 V HN 0.386 nan 8.190 nan 0.000 0.495 297 A N 3.895 126.762 122.820 0.078 0.000 2.969 297 A HA 0.564 4.885 4.320 0.001 0.000 0.328 297 A C 1.306 178.903 177.584 0.021 0.000 1.355 297 A CA -0.557 51.513 52.037 0.055 0.000 1.018 297 A CB 0.138 19.180 19.000 0.069 0.000 1.159 297 A HN 0.541 nan 8.150 nan 0.000 0.505 298 R N 1.290 121.797 120.500 0.012 0.000 2.148 298 R HA -0.096 4.244 4.340 0.001 0.000 0.223 298 R C 0.627 176.909 176.300 -0.029 0.000 1.088 298 R CA 1.250 57.348 56.100 -0.004 0.000 0.985 298 R CB -0.091 30.211 30.300 0.002 0.000 0.880 298 R HN 0.832 nan 8.270 nan 0.000 0.451 299 N N 0.441 119.120 118.700 -0.036 0.000 2.370 299 N HA -0.012 4.729 4.740 0.001 0.000 0.198 299 N C -0.067 175.365 175.510 -0.131 0.000 1.156 299 N CA 0.067 53.073 53.050 -0.074 0.000 0.839 299 N CB 0.193 38.651 38.487 -0.048 0.000 0.989 299 N HN -0.139 nan 8.380 nan 0.000 0.468 300 V N 0.908 120.761 119.914 -0.102 0.000 2.394 300 V HA 0.303 4.424 4.120 0.001 0.000 0.282 300 V C 0.048 176.057 176.094 -0.142 0.000 1.031 300 V CA -0.494 61.731 62.300 -0.126 0.000 0.881 300 V CB 1.381 33.179 31.823 -0.041 0.000 0.982 300 V HN 0.093 nan 8.190 nan 0.000 0.451 301 T N 6.260 120.670 114.554 -0.239 0.000 2.770 301 T HA 0.475 4.825 4.350 0.001 0.000 0.283 301 T C -0.466 174.213 174.700 -0.035 0.000 0.988 301 T CA -0.284 61.726 62.100 -0.151 0.000 0.957 301 T CB 1.189 69.916 68.868 -0.235 0.000 0.930 301 T HN 0.426 nan 8.240 nan 0.000 0.443 302 L N 5.726 126.951 121.223 0.004 0.000 2.290 302 L HA 0.581 4.921 4.340 0.001 0.000 0.284 302 L C -0.844 176.043 176.870 0.029 0.000 1.078 302 L CA -0.076 54.778 54.840 0.023 0.000 0.815 302 L CB 0.613 42.682 42.059 0.017 0.000 1.162 302 L HN 0.410 nan 8.230 nan 0.000 0.435 303 V N 5.134 125.061 119.914 0.022 0.000 2.444 303 V HA 0.338 4.459 4.120 0.001 0.000 0.294 303 V C -0.112 175.945 176.094 -0.062 0.000 1.022 303 V CA -0.748 61.547 62.300 -0.008 0.000 0.850 303 V CB 1.418 33.237 31.823 -0.008 0.000 0.992 303 V HN 0.706 nan 8.190 nan 0.000 0.426 304 E N 3.837 123.990 120.200 -0.079 0.000 2.029 304 E HA 0.581 4.931 4.350 0.001 0.000 0.276 304 E C -0.036 176.469 176.600 -0.158 0.000 1.163 304 E CA 0.023 56.343 56.400 -0.133 0.000 0.909 304 E CB 0.947 30.580 29.700 -0.113 0.000 1.046 304 E HN 0.839 nan 8.360 nan 0.000 0.406 305 A N 3.325 126.013 122.820 -0.220 0.000 2.594 305 A HA 0.468 4.789 4.320 0.001 0.000 0.296 305 A C -1.637 175.809 177.584 -0.229 0.000 1.061 305 A CA -0.766 51.160 52.037 -0.184 0.000 0.689 305 A CB 0.815 19.741 19.000 -0.124 0.000 1.280 305 A HN 0.378 nan 8.150 nan 0.000 0.406 306 F N 1.964 121.886 119.950 -0.046 0.000 2.334 306 F HA 0.584 5.112 4.527 0.001 0.000 0.367 306 F C 1.063 176.833 175.800 -0.050 0.000 1.115 306 F CA -0.333 57.643 58.000 -0.040 0.000 1.116 306 F CB 1.365 40.345 39.000 -0.033 0.000 1.230 306 F HN 0.814 nan 8.300 nan 0.000 0.484 307 A N 6.451 129.358 122.820 0.146 0.000 2.531 307 A HA 0.255 4.575 4.320 0.001 0.000 0.236 307 A C -1.405 176.205 177.584 0.043 0.000 1.062 307 A CA -0.794 51.268 52.037 0.043 0.000 0.760 307 A CB -0.152 18.857 19.000 0.015 0.000 0.995 307 A HN 0.570 nan 8.150 nan 0.000 0.501 308 P HA 0.008 nan 4.420 nan 0.000 0.245 308 P C 0.081 177.361 177.300 -0.034 0.000 1.206 308 P CA 0.334 63.426 63.100 -0.013 0.000 0.781 308 P CB 0.085 31.780 31.700 -0.008 0.000 0.994 309 E N 0.240 120.431 120.200 -0.014 0.000 2.452 309 E HA 0.234 4.585 4.350 0.001 0.000 0.261 309 E C 1.167 177.726 176.600 -0.069 0.000 0.987 309 E CA 0.839 57.223 56.400 -0.027 0.000 0.926 309 E CB -0.202 29.502 29.700 0.006 0.000 0.934 309 E HN 0.207 nan 8.360 nan 0.000 0.452 310 G N 2.577 111.319 108.800 -0.097 0.000 2.241 310 G HA2 -0.315 3.645 3.960 0.001 0.000 0.244 310 G HA3 -0.315 3.645 3.960 0.001 0.000 0.244 310 G C 0.864 175.615 174.900 -0.249 0.000 0.998 310 G CA 0.266 45.278 45.100 -0.146 0.000 0.621 310 G HN 0.505 nan 8.290 nan 0.000 0.519 311 L N 0.441 121.496 121.223 -0.279 0.000 2.141 311 L HA 0.017 4.357 4.340 0.001 0.000 0.209 311 L C 2.411 179.113 176.870 -0.280 0.000 1.094 311 L CA 1.454 56.017 54.840 -0.462 0.000 0.763 311 L CB -0.433 41.410 42.059 -0.361 0.000 0.908 311 L HN 0.137 nan 8.230 nan 0.000 0.437 312 D N 0.468 120.784 120.400 -0.139 0.000 2.228 312 D HA -0.191 4.449 4.640 0.001 0.000 0.203 312 D C 1.261 177.508 176.300 -0.088 0.000 0.988 312 D CA 1.185 55.142 54.000 -0.072 0.000 0.864 312 D CB 0.027 40.799 40.800 -0.048 0.000 0.928 312 D HN 0.369 nan 8.370 nan 0.000 0.469 313 D N -0.288 120.029 120.400 -0.139 0.000 2.340 313 D HA 0.059 4.699 4.640 0.001 0.000 0.220 313 D C 0.519 176.693 176.300 -0.210 0.000 1.039 313 D CA 0.094 54.013 54.000 -0.136 0.000 0.866 313 D CB 0.758 41.486 40.800 -0.120 0.000 0.913 313 D HN 0.272 nan 8.370 nan 0.000 0.523 314 L N 1.723 122.771 121.223 -0.292 0.000 2.334 314 L HA 0.397 4.737 4.340 0.001 0.000 0.272 314 L C -2.103 174.673 176.870 -0.157 0.000 1.020 314 L CA -1.948 52.619 54.840 -0.455 0.000 0.812 314 L CB 1.529 43.120 42.059 -0.780 0.000 1.264 314 L HN -0.267 nan 8.230 nan 0.000 0.439 315 P HA 0.098 nan 4.420 nan 0.000 0.274 315 P C -1.190 176.215 177.300 0.175 0.000 1.246 315 P CA -0.554 62.554 63.100 0.014 0.000 0.795 315 P CB 0.531 32.236 31.700 0.009 0.000 1.006 316 D N 1.839 122.292 120.400 0.089 0.000 2.493 316 D HA 0.111 4.751 4.640 0.001 0.000 0.240 316 D C -1.881 174.338 176.300 -0.135 0.000 1.142 316 D CA -0.411 53.584 54.000 -0.008 0.000 0.872 316 D CB -0.459 40.330 40.800 -0.018 0.000 1.173 316 D HN 0.281 nan 8.370 nan 0.000 0.467 317 P HA 0.241 nan 4.420 nan 0.000 0.292 317 P C -0.163 176.957 177.300 -0.301 0.000 1.283 317 P CA -0.480 62.287 63.100 -0.555 0.000 0.835 317 P CB 1.629 32.497 31.700 -1.387 0.000 1.017 318 D N 1.568 121.876 120.400 -0.154 0.000 2.271 318 D HA 0.024 4.664 4.640 0.001 0.000 0.206 318 D C 0.346 176.602 176.300 -0.073 0.000 0.967 318 D CA 1.034 54.986 54.000 -0.081 0.000 0.867 318 D CB 0.528 41.313 40.800 -0.025 0.000 0.960 318 D HN 0.269 nan 8.370 nan 0.000 0.509 319 R N 0.424 120.872 120.500 -0.087 0.000 2.621 319 R HA 0.528 4.868 4.340 0.001 0.000 0.284 319 R C -1.021 175.262 176.300 -0.027 0.000 0.998 319 R CA -0.711 55.373 56.100 -0.027 0.000 0.895 319 R CB 2.535 32.850 30.300 0.025 0.000 1.195 319 R HN -0.228 nan 8.270 nan 0.000 0.450 320 V N 3.715 123.641 119.914 0.021 0.000 2.525 320 V HA 0.418 4.539 4.120 0.001 0.000 0.299 320 V C -0.994 175.217 176.094 0.194 0.000 1.034 320 V CA -0.891 61.469 62.300 0.100 0.000 0.863 320 V CB 1.957 33.793 31.823 0.021 0.000 0.999 320 V HN 0.626 nan 8.190 nan 0.000 0.423 321 F N 6.327 126.337 119.950 0.100 0.000 2.415 321 F HA 0.683 5.210 4.527 0.001 0.000 0.348 321 F C -0.192 175.665 175.800 0.095 0.000 1.119 321 F CA -0.984 57.061 58.000 0.075 0.000 1.069 321 F CB 1.114 40.149 39.000 0.057 0.000 1.124 321 F HN 0.380 nan 8.300 nan 0.000 0.472 322 I N 6.695 126.854 120.570 -0.686 0.000 2.347 322 I HA 0.261 4.432 4.170 0.001 0.000 0.283 322 I C 1.010 176.533 176.117 -0.989 0.000 1.058 322 I CA -0.187 60.767 61.300 -0.577 0.000 1.202 322 I CB 1.169 39.023 38.000 -0.243 0.000 1.386 322 I HN 0.897 nan 8.210 nan 0.000 0.475 323 G N 4.223 112.506 108.800 -0.862 0.000 2.539 323 G HA2 0.312 4.272 3.960 0.001 0.000 0.215 323 G HA3 0.312 4.272 3.960 0.001 0.000 0.215 323 G C 0.621 175.432 174.900 -0.149 0.000 1.141 323 G CA 0.252 45.055 45.100 -0.495 0.000 0.806 323 G HN 0.663 nan 8.290 nan 0.000 0.533 324 G N -0.932 107.813 108.800 -0.092 0.000 2.760 324 G HA2 0.422 4.382 3.960 0.001 0.000 0.296 324 G HA3 0.422 4.382 3.960 0.001 0.000 0.296 324 G C -0.091 174.820 174.900 0.019 0.000 1.427 324 G CA 0.054 45.157 45.100 0.005 0.000 1.109 324 G HN -0.050 nan 8.290 nan 0.000 0.553 325 S N 0.380 116.088 115.700 0.014 0.000 2.503 325 S HA 0.295 4.765 4.470 0.001 0.000 0.215 325 S C 1.832 176.436 174.600 0.007 0.000 1.003 325 S CA 0.765 58.974 58.200 0.015 0.000 0.910 325 S CB 0.211 63.415 63.200 0.008 0.000 0.790 325 S HN 2.140 nan 8.310 nan 0.000 0.514 326 G N 1.345 110.142 108.800 -0.005 0.000 2.366 326 G HA2 -0.079 3.881 3.960 0.001 0.000 0.299 326 G HA3 -0.079 3.881 3.960 0.001 0.000 0.299 326 G C 0.949 175.775 174.900 -0.123 0.000 1.020 326 G CA 0.284 45.325 45.100 -0.097 0.000 1.026 326 G HN 1.263 nan 8.290 nan 0.000 0.512 327 G N -1.522 107.242 108.800 -0.061 0.000 2.162 327 G HA2 -0.219 3.741 3.960 0.001 0.000 0.260 327 G HA3 -0.219 3.741 3.960 0.001 0.000 0.260 327 G C 0.755 175.633 174.900 -0.036 0.000 0.976 327 G CA 1.048 46.119 45.100 -0.049 0.000 0.655 327 G HN 1.065 nan 8.290 nan 0.000 0.533 328 M N 0.012 119.593 119.600 -0.032 0.000 2.785 328 M HA 0.381 4.861 4.480 0.001 0.000 0.374 328 M C 1.704 177.996 176.300 -0.013 0.000 1.221 328 M CA -0.295 54.988 55.300 -0.029 0.000 0.912 328 M CB 0.197 32.775 32.600 -0.037 0.000 1.355 328 M HN 0.197 nan 8.290 nan 0.000 0.513 329 L N 1.522 122.759 121.223 0.024 0.000 2.012 329 L HA -0.143 4.197 4.340 0.001 0.000 0.210 329 L C 2.168 179.046 176.870 0.012 0.000 1.073 329 L CA 2.312 57.191 54.840 0.065 0.000 0.748 329 L CB -0.394 41.760 42.059 0.157 0.000 0.891 329 L HN 0.461 nan 8.230 nan 0.000 0.431 330 E N -0.791 119.340 120.200 -0.114 0.000 2.051 330 E HA -0.266 4.085 4.350 0.001 0.000 0.192 330 E C 1.962 178.373 176.600 -0.314 0.000 0.991 330 E CA 1.407 57.468 56.400 -0.564 0.000 0.799 330 E CB -0.009 29.186 29.700 -0.842 0.000 0.748 330 E HN 0.580 nan 8.360 nan 0.000 0.449 331 E N 0.524 120.618 120.200 -0.176 0.000 2.077 331 E HA -0.168 4.182 4.350 0.001 0.000 0.193 331 E C 2.004 178.562 176.600 -0.071 0.000 0.989 331 E CA 1.215 57.551 56.400 -0.105 0.000 0.800 331 E CB -0.113 29.546 29.700 -0.068 0.000 0.746 331 E HN 0.375 nan 8.360 nan 0.000 0.452 332 I N 0.310 120.850 120.570 -0.050 0.000 2.202 332 I HA -0.234 3.936 4.170 0.001 0.000 0.242 332 I C 2.161 178.263 176.117 -0.025 0.000 1.091 332 I CA 0.950 62.243 61.300 -0.010 0.000 1.368 332 I CB -0.177 37.829 38.000 0.010 0.000 1.058 332 I HN 0.100 nan 8.210 nan 0.000 0.410 333 I N 0.338 120.866 120.570 -0.070 0.000 2.226 333 I HA -0.313 3.857 4.170 0.001 0.000 0.245 333 I C 2.280 178.252 176.117 -0.242 0.000 1.100 333 I CA 1.344 62.571 61.300 -0.121 0.000 1.374 333 I CB -0.463 37.500 38.000 -0.061 0.000 1.057 333 I HN 0.291 nan 8.210 nan 0.000 0.413 334 D N 1.023 121.274 120.400 -0.249 0.000 2.104 334 D HA -0.172 4.469 4.640 0.001 0.000 0.194 334 D C 2.185 178.430 176.300 -0.092 0.000 0.994 334 D CA 1.686 55.553 54.000 -0.222 0.000 0.830 334 D CB 0.126 40.881 40.800 -0.075 0.000 0.959 334 D HN 0.325 nan 8.370 nan 0.000 0.452 335 A N 0.163 122.965 122.820 -0.031 0.000 1.898 335 A HA -0.106 4.214 4.320 0.001 0.000 0.216 335 A C 2.624 180.264 177.584 0.094 0.000 1.181 335 A CA 1.352 53.414 52.037 0.042 0.000 0.620 335 A CB -0.748 18.288 19.000 0.059 0.000 0.819 335 A HN 0.190 nan 8.150 nan 0.000 0.442 336 V N 0.648 120.615 119.914 0.089 0.000 2.343 336 V HA -0.265 3.856 4.120 0.001 0.000 0.247 336 V C 2.350 178.440 176.094 -0.006 0.000 1.051 336 V CA 2.515 64.861 62.300 0.076 0.000 1.036 336 V CB -0.790 31.058 31.823 0.041 0.000 0.654 336 V HN 0.746 nan 8.190 nan 0.000 0.451 337 D N 0.049 120.439 120.400 -0.017 0.000 2.144 337 D HA -0.195 4.445 4.640 0.001 0.000 0.199 337 D C 2.309 178.643 176.300 0.057 0.000 0.984 337 D CA 1.358 55.392 54.000 0.057 0.000 0.834 337 D CB -0.119 40.664 40.800 -0.028 0.000 0.955 337 D HN 0.337 nan 8.370 nan 0.000 0.465 338 R N -0.871 119.651 120.500 0.038 0.000 2.235 338 R HA 0.112 4.453 4.340 0.001 0.000 0.213 338 R C 1.776 178.096 176.300 0.033 0.000 1.059 338 R CA 0.610 56.736 56.100 0.044 0.000 0.997 338 R CB 0.193 30.522 30.300 0.048 0.000 0.884 338 R HN 0.126 nan 8.270 nan 0.000 0.462 339 R N -0.200 120.311 120.500 0.018 0.000 2.250 339 R HA 0.138 4.478 4.340 0.001 0.000 0.194 339 R C 0.365 176.599 176.300 -0.111 0.000 0.927 339 R CA -0.270 55.820 56.100 -0.017 0.000 1.052 339 R CB -0.312 30.016 30.300 0.047 0.000 1.055 339 R HN 0.044 nan 8.270 nan 0.000 0.537 340 L N 3.037 124.190 121.223 -0.118 0.000 2.540 340 L HA -0.012 4.328 4.340 0.001 0.000 0.276 340 L C 0.218 177.051 176.870 -0.063 0.000 1.212 340 L CA 0.721 55.483 54.840 -0.130 0.000 0.893 340 L CB 0.332 42.378 42.059 -0.022 0.000 1.138 340 L HN -0.079 nan 8.230 nan 0.000 0.491 341 K N 2.735 123.087 120.400 -0.080 0.000 2.180 341 K HA 0.161 4.481 4.320 0.001 0.000 0.251 341 K C 0.262 176.861 176.600 -0.001 0.000 1.014 341 K CA -0.397 55.869 56.287 -0.036 0.000 0.913 341 K CB 0.683 33.159 32.500 -0.041 0.000 1.008 341 K HN 0.718 nan 8.250 nan 0.000 0.490 342 S N 1.262 116.965 115.700 0.006 0.000 2.552 342 S HA -0.061 4.409 4.470 0.001 0.000 0.289 342 S C -0.128 174.491 174.600 0.032 0.000 1.304 342 S CA 0.468 58.680 58.200 0.019 0.000 1.063 342 S CB -0.163 63.045 63.200 0.014 0.000 0.848 342 S HN 0.664 nan 8.310 nan 0.000 0.499 343 E N 0.476 120.710 120.200 0.056 0.000 3.070 343 E HA -0.167 4.183 4.350 0.001 0.000 0.285 343 E C 0.490 177.137 176.600 0.079 0.000 0.972 343 E CA 0.470 56.914 56.400 0.073 0.000 0.915 343 E CB -2.142 27.584 29.700 0.042 0.000 1.466 343 E HN 0.802 nan 8.360 nan 0.000 0.432 344 G N 0.130 108.986 108.800 0.092 0.000 2.606 344 G HA2 0.446 4.406 3.960 0.001 0.000 0.252 344 G HA3 0.446 4.406 3.960 0.001 0.000 0.252 344 G C -0.087 174.902 174.900 0.147 0.000 1.206 344 G CA -0.211 44.937 45.100 0.081 0.000 0.861 344 G HN 0.065 nan 8.290 nan 0.000 0.561 345 V N 1.298 121.271 119.914 0.098 0.000 2.709 345 V HA 0.414 4.535 4.120 0.001 0.000 0.308 345 V C -0.212 175.926 176.094 0.073 0.000 1.062 345 V CA -0.554 61.825 62.300 0.131 0.000 0.901 345 V CB 1.796 33.667 31.823 0.080 0.000 1.003 345 V HN 0.616 nan 8.190 nan 0.000 0.425 346 I N 4.166 124.769 120.570 0.055 0.000 2.377 346 I HA 0.613 4.784 4.170 0.001 0.000 0.293 346 I C -0.739 175.421 176.117 0.072 0.000 0.987 346 I CA -0.827 60.473 61.300 -0.001 0.000 1.185 346 I CB 1.957 39.855 38.000 -0.170 0.000 1.341 346 I HN 0.264 nan 8.210 nan 0.000 0.455 347 V N 7.057 127.053 119.914 0.136 0.000 2.604 347 V HA 0.528 4.648 4.120 0.001 0.000 0.305 347 V C -0.519 175.693 176.094 0.197 0.000 1.043 347 V CA -0.655 61.772 62.300 0.213 0.000 0.888 347 V CB 2.471 34.462 31.823 0.281 0.000 0.995 347 V HN 0.524 nan 8.190 nan 0.000 0.429 348 L N 3.830 125.128 121.223 0.125 0.000 2.401 348 L HA 0.713 5.053 4.340 0.001 0.000 0.266 348 L C -0.994 175.949 176.870 0.120 0.000 0.991 348 L CA -0.406 54.423 54.840 -0.019 0.000 0.818 348 L CB 2.392 44.422 42.059 -0.050 0.000 1.321 348 L HN 0.586 nan 8.230 nan 0.000 0.413 349 N N 3.337 122.099 118.700 0.103 0.000 2.408 349 N HA 0.743 5.484 4.740 0.001 0.000 0.280 349 N C -1.019 174.551 175.510 0.101 0.000 1.002 349 N CA -0.287 52.869 53.050 0.177 0.000 0.907 349 N CB 2.043 40.699 38.487 0.281 0.000 1.161 349 N HN 0.702 nan 8.380 nan 0.000 0.488 350 A N 0.729 123.634 122.820 0.143 0.000 2.386 350 A HA 0.577 4.898 4.320 0.001 0.000 0.311 350 A C 0.708 178.414 177.584 0.204 0.000 1.068 350 A CA -0.695 51.418 52.037 0.127 0.000 0.743 350 A CB 0.916 19.963 19.000 0.078 0.000 1.258 350 A HN 0.513 nan 8.150 nan 0.000 0.429 351 V N -0.627 119.375 119.914 0.147 0.000 3.612 351 V HA 0.260 4.381 4.120 0.001 0.000 0.268 351 V C 0.645 176.823 176.094 0.139 0.000 1.365 351 V CA 1.174 63.572 62.300 0.164 0.000 1.044 351 V CB -0.467 31.414 31.823 0.097 0.000 0.820 351 V HN 1.051 nan 8.190 nan 0.000 0.444 352 T N -2.060 112.541 114.554 0.079 0.000 2.929 352 T HA 0.563 4.913 4.350 0.001 0.000 0.284 352 T C 0.690 175.375 174.700 -0.024 0.000 1.014 352 T CA -0.098 62.023 62.100 0.035 0.000 1.051 352 T CB 2.299 71.178 68.868 0.018 0.000 1.028 352 T HN 0.087 nan 8.240 nan 0.000 0.485 353 L N 1.138 122.337 121.223 -0.041 0.000 2.046 353 L HA 0.061 4.402 4.340 0.001 0.000 0.208 353 L C 2.127 178.933 176.870 -0.107 0.000 1.077 353 L CA 2.022 56.802 54.840 -0.100 0.000 0.747 353 L CB -0.986 41.034 42.059 -0.065 0.000 0.896 353 L HN 0.963 nan 8.230 nan 0.000 0.432 354 D N -1.943 118.417 120.400 -0.066 0.000 2.144 354 D HA -0.170 4.471 4.640 0.001 0.000 0.200 354 D C 1.922 178.176 176.300 -0.077 0.000 0.978 354 D CA 1.580 55.540 54.000 -0.065 0.000 0.833 354 D CB 0.142 40.921 40.800 -0.034 0.000 0.961 354 D HN 0.334 nan 8.370 nan 0.000 0.470 355 T N 0.207 114.727 114.554 -0.057 0.000 2.777 355 T HA -0.107 4.243 4.350 0.001 0.000 0.266 355 T C 1.789 176.436 174.700 -0.090 0.000 1.040 355 T CA 0.896 62.967 62.100 -0.048 0.000 1.141 355 T CB -0.367 68.493 68.868 -0.013 0.000 0.868 355 T HN 0.109 nan 8.240 nan 0.000 0.444 356 L N 1.308 122.454 121.223 -0.128 0.000 1.990 356 L HA -0.140 4.201 4.340 0.001 0.000 0.213 356 L C 2.434 179.187 176.870 -0.194 0.000 1.072 356 L CA 2.012 56.736 54.840 -0.195 0.000 0.755 356 L CB -1.389 40.433 42.059 -0.396 0.000 0.889 356 L HN 0.162 nan 8.230 nan 0.000 0.432 357 T N -0.176 114.260 114.554 -0.197 0.000 2.652 357 T HA -0.161 4.189 4.350 0.001 0.000 0.267 357 T C 1.918 176.453 174.700 -0.275 0.000 1.039 357 T CA 1.676 63.656 62.100 -0.200 0.000 1.153 357 T CB -0.143 68.625 68.868 -0.166 0.000 0.863 357 T HN 0.226 nan 8.240 nan 0.000 0.428 358 K N 1.225 121.433 120.400 -0.320 0.000 2.057 358 K HA 0.173 4.494 4.320 0.001 0.000 0.206 358 K C 2.594 178.791 176.600 -0.672 0.000 1.050 358 K CA 1.162 57.069 56.287 -0.634 0.000 0.935 358 K CB -0.921 31.337 32.500 -0.404 0.000 0.715 358 K HN 0.344 nan 8.250 nan 0.000 0.439 359 A N 1.272 123.941 122.820 -0.251 0.000 1.873 359 A HA -0.166 4.154 4.320 0.001 0.000 0.218 359 A C 2.525 180.049 177.584 -0.100 0.000 1.193 359 A CA 2.124 54.108 52.037 -0.088 0.000 0.629 359 A CB -0.911 18.066 19.000 -0.037 0.000 0.826 359 A HN 0.059 nan 8.150 nan 0.000 0.447 360 V N 0.118 119.955 119.914 -0.130 0.000 2.332 360 V HA -0.298 3.822 4.120 0.001 0.000 0.248 360 V C 2.551 178.589 176.094 -0.093 0.000 1.055 360 V CA 2.422 64.668 62.300 -0.089 0.000 1.038 360 V CB -0.817 30.952 31.823 -0.090 0.000 0.651 360 V HN 0.789 nan 8.190 nan 0.000 0.450 361 E N -0.125 119.950 120.200 -0.209 0.000 2.038 361 E HA -0.233 4.117 4.350 0.001 0.000 0.195 361 E C 2.152 178.735 176.600 -0.030 0.000 1.000 361 E CA 1.815 58.094 56.400 -0.202 0.000 0.803 361 E CB -0.156 29.306 29.700 -0.398 0.000 0.750 361 E HN 0.540 nan 8.360 nan 0.000 0.448 362 F N 0.817 120.804 119.950 0.061 0.000 2.146 362 F HA -0.071 4.456 4.527 0.001 0.000 0.298 362 F C 2.287 178.230 175.800 0.237 0.000 1.096 362 F CA 0.711 58.796 58.000 0.143 0.000 1.275 362 F CB -0.789 38.276 39.000 0.109 0.000 1.008 362 F HN 0.061 nan 8.300 nan 0.000 0.480 363 L N -0.340 121.057 121.223 0.289 0.000 2.083 363 L HA -0.186 4.154 4.340 0.001 0.000 0.209 363 L C 2.309 179.355 176.870 0.294 0.000 1.083 363 L CA 1.395 56.376 54.840 0.235 0.000 0.752 363 L CB -0.626 41.454 42.059 0.035 0.000 0.899 363 L HN 0.165 nan 8.230 nan 0.000 0.433 364 E N -0.152 120.145 120.200 0.162 0.000 2.107 364 E HA -0.191 4.160 4.350 0.001 0.000 0.191 364 E C 1.709 178.363 176.600 0.090 0.000 0.982 364 E CA 0.933 57.390 56.400 0.095 0.000 0.809 364 E CB 0.010 29.725 29.700 0.026 0.000 0.756 364 E HN 0.421 nan 8.360 nan 0.000 0.459 365 D N 0.390 120.856 120.400 0.111 0.000 2.133 365 D HA -0.158 4.483 4.640 0.001 0.000 0.195 365 D C 1.279 177.535 176.300 -0.074 0.000 0.997 365 D CA 1.335 55.345 54.000 0.016 0.000 0.840 365 D CB -0.287 40.530 40.800 0.028 0.000 0.947 365 D HN 0.319 nan 8.370 nan 0.000 0.452 366 H N -1.292 117.858 119.070 0.132 0.000 2.533 366 H HA 0.348 4.905 4.556 0.001 0.000 0.271 366 H C 1.300 176.601 175.328 -0.044 0.000 1.000 366 H CA 0.589 56.698 56.048 0.102 0.000 1.149 366 H CB 0.262 30.167 29.762 0.239 0.000 1.375 366 H HN 0.188 nan 8.280 nan 0.000 0.582 367 G N -0.361 108.455 108.800 0.027 0.000 2.137 367 G HA2 -0.306 3.655 3.960 0.001 0.000 0.237 367 G HA3 -0.306 3.655 3.960 0.001 0.000 0.237 367 G C -0.431 174.336 174.900 -0.221 0.000 1.002 367 G CA -0.392 44.641 45.100 -0.112 0.000 0.702 367 G HN 0.365 nan 8.290 nan 0.000 0.515 368 Y N 0.006 120.273 120.300 -0.055 0.000 2.304 368 Y HA 0.599 5.150 4.550 0.001 0.000 0.327 368 Y C 1.415 177.152 175.900 -0.270 0.000 1.209 368 Y CA -0.746 57.265 58.100 -0.149 0.000 1.299 368 Y CB 0.660 39.067 38.460 -0.088 0.000 1.249 368 Y HN 0.105 nan 8.280 nan 0.000 0.519 369 M N 2.950 122.320 119.600 -0.383 0.000 2.238 369 M HA 0.200 4.680 4.480 0.001 0.000 0.347 369 M C -0.959 174.986 176.300 -0.591 0.000 1.173 369 M CA -0.046 54.870 55.300 -0.640 0.000 1.147 369 M CB 0.557 32.405 32.600 -1.254 0.000 1.547 369 M HN 0.328 nan 8.290 nan 0.000 0.455 370 V N 2.989 122.706 119.914 -0.328 0.000 2.482 370 V HA 0.284 4.405 4.120 0.001 0.000 0.295 370 V C -0.248 175.855 176.094 0.016 0.000 1.026 370 V CA -0.830 61.409 62.300 -0.102 0.000 0.856 370 V CB 1.904 33.708 31.823 -0.032 0.000 1.001 370 V HN 0.821 nan 8.190 nan 0.000 0.424 371 E N 3.949 124.260 120.200 0.184 0.000 2.175 371 E HA 0.645 4.995 4.350 0.001 0.000 0.278 371 E C -1.555 175.143 176.600 0.164 0.000 0.969 371 E CA -0.484 56.047 56.400 0.219 0.000 0.796 371 E CB 1.993 31.899 29.700 0.343 0.000 1.104 371 E HN 0.474 nan 8.360 nan 0.000 0.395 372 V N 3.113 123.106 119.914 0.131 0.000 2.409 372 V HA 0.591 4.712 4.120 0.001 0.000 0.291 372 V C -0.353 175.829 176.094 0.146 0.000 1.020 372 V CA -0.717 61.669 62.300 0.143 0.000 0.848 372 V CB 1.207 33.109 31.823 0.131 0.000 0.990 372 V HN 0.752 nan 8.190 nan 0.000 0.430 373 A N 3.770 126.673 122.820 0.139 0.000 2.291 373 A HA 0.563 4.884 4.320 0.001 0.000 0.311 373 A C -0.365 177.249 177.584 0.050 0.000 1.224 373 A CA -0.364 51.726 52.037 0.088 0.000 0.821 373 A CB 0.952 19.989 19.000 0.063 0.000 1.172 373 A HN 0.905 nan 8.150 nan 0.000 0.494 374 C N 4.100 123.390 119.300 -0.016 0.000 2.303 374 C HA 0.611 5.072 4.460 0.001 0.000 0.341 374 C C -0.029 174.855 174.990 -0.175 0.000 1.244 374 C CA -0.087 58.778 59.018 -0.255 0.000 1.765 374 C CB -1.018 26.499 27.740 -0.372 0.000 2.379 374 C HN 0.635 nan 8.230 nan 0.000 0.530 375 V N 8.437 128.249 119.914 -0.170 0.000 2.398 375 V HA 0.442 4.563 4.120 0.001 0.000 0.286 375 V C -0.035 175.999 176.094 -0.098 0.000 1.026 375 V CA -0.384 61.858 62.300 -0.095 0.000 0.868 375 V CB 1.366 33.161 31.823 -0.047 0.000 0.982 375 V HN 0.825 nan 8.190 nan 0.000 0.443 376 N N 3.147 121.802 118.700 -0.075 0.000 2.372 376 N HA 0.634 5.375 4.740 0.001 0.000 0.285 376 N C -1.281 174.206 175.510 -0.037 0.000 1.008 376 N CA -0.221 52.795 53.050 -0.056 0.000 0.880 376 N CB 2.524 40.970 38.487 -0.068 0.000 1.239 376 N HN 0.385 nan 8.380 nan 0.000 0.484 377 V N 1.149 121.052 119.914 -0.019 0.000 2.588 377 V HA 0.752 4.873 4.120 0.001 0.000 0.304 377 V C -0.507 175.502 176.094 -0.142 0.000 1.042 377 V CA -0.808 61.461 62.300 -0.051 0.000 0.877 377 V CB 1.599 33.431 31.823 0.014 0.000 0.996 377 V HN 0.767 nan 8.190 nan 0.000 0.425 378 A N 5.039 127.797 122.820 -0.102 0.000 2.374 378 A HA 0.879 5.199 4.320 0.001 0.000 0.305 378 A C -0.715 176.923 177.584 0.090 0.000 1.053 378 A CA -0.749 51.258 52.037 -0.049 0.000 0.726 378 A CB 1.416 20.420 19.000 0.006 0.000 1.229 378 A HN 0.748 nan 8.150 nan 0.000 0.431 379 K N 1.085 121.498 120.400 0.021 0.000 2.375 379 K HA 0.645 4.965 4.320 0.001 0.000 0.249 379 K C -0.266 176.278 176.600 -0.093 0.000 0.942 379 K CA -0.627 55.666 56.287 0.010 0.000 0.806 379 K CB 2.323 34.778 32.500 -0.075 0.000 1.227 379 K HN 0.832 nan 8.250 nan 0.000 0.430 380 T N -0.999 113.405 114.554 -0.251 0.000 2.902 380 T HA 0.341 4.692 4.350 0.001 0.000 0.280 380 T C 0.335 174.943 174.700 -0.154 0.000 0.992 380 T CA -0.883 61.019 62.100 -0.329 0.000 1.015 380 T CB 1.125 69.689 68.868 -0.507 0.000 1.044 380 T HN 0.172 nan 8.240 nan 0.000 0.520 381 K N 0.289 120.621 120.400 -0.113 0.000 2.117 381 K HA 0.529 4.850 4.320 0.001 0.000 0.240 381 K C 0.834 177.400 176.600 -0.056 0.000 1.031 381 K CA -0.308 55.947 56.287 -0.053 0.000 0.909 381 K CB 0.747 33.236 32.500 -0.018 0.000 1.097 381 K HN 0.903 nan 8.250 nan 0.000 0.492 385 E N 0.614 120.838 120.200 0.041 0.000 2.660 385 E HA 0.200 4.550 4.350 0.001 0.000 0.216 385 E C -1.198 175.447 176.600 0.075 0.000 0.986 385 E CA -0.177 56.243 56.400 0.033 0.000 1.037 385 E CB 0.835 30.552 29.700 0.027 0.000 1.041 385 E HN 0.446 nan 8.360 nan 0.000 0.480 386 Y N 2.079 122.353 120.300 -0.043 0.000 2.478 386 Y HA 0.232 4.782 4.550 0.000 0.000 0.329 386 Y C -0.558 175.297 175.900 -0.076 0.000 0.967 386 Y CA -0.958 57.114 58.100 -0.047 0.000 1.255 386 Y CB 0.493 38.933 38.460 -0.033 0.000 1.103 386 Y HN -0.302 nan 8.280 nan 0.000 0.497 387 K N 8.363 128.558 120.400 -0.342 0.000 2.319 387 K HA 0.171 4.492 4.320 0.001 0.000 0.237 387 K C -0.497 175.800 176.600 -0.504 0.000 1.113 387 K CA -0.277 55.795 56.287 -0.358 0.000 1.072 387 K CB 0.627 32.933 32.500 -0.324 0.000 1.734 387 K HN 0.771 nan 8.250 nan 0.000 0.429 388 M N 2.096 121.436 119.600 -0.434 0.000 2.211 388 M HA 0.232 4.712 4.480 0.001 0.000 0.356 388 M C -0.867 175.272 176.300 -0.268 0.000 1.216 388 M CA -0.409 54.710 55.300 -0.301 0.000 1.134 388 M CB 0.408 32.959 32.600 -0.081 0.000 1.564 388 M HN 0.212 nan 8.290 nan 0.000 0.463 389 F N 4.069 123.968 119.950 -0.086 0.000 2.466 389 F HA 0.173 4.700 4.527 0.000 0.000 0.363 389 F C 0.302 176.071 175.800 -0.051 0.000 1.109 389 F CA 0.193 58.152 58.000 -0.069 0.000 1.161 389 F CB 0.240 39.198 39.000 -0.070 0.000 1.117 389 F HN 0.501 nan 8.300 nan 0.000 0.539 390 E N 2.199 122.447 120.200 0.080 0.000 2.134 390 E HA 0.252 4.603 4.350 0.001 0.000 0.278 390 E C -0.520 176.079 176.600 -0.002 0.000 0.959 390 E CA -0.590 55.837 56.400 0.046 0.000 0.783 390 E CB 1.369 31.087 29.700 0.030 0.000 1.095 390 E HN 0.382 nan 8.360 nan 0.000 0.399 391 S N 1.991 117.701 115.700 0.017 0.000 2.523 391 S HA 0.125 4.596 4.470 0.001 0.000 0.275 391 S C -0.277 174.348 174.600 0.041 0.000 1.281 391 S CA -0.391 57.803 58.200 -0.010 0.000 1.050 391 S CB 0.246 63.458 63.200 0.019 0.000 0.937 391 S HN 0.373 nan 8.310 nan 0.000 0.492 392 H N 1.895 120.978 119.070 0.022 0.000 2.547 392 H HA 0.215 4.772 4.556 0.001 0.000 0.362 392 H C 0.325 175.655 175.328 0.002 0.000 1.181 392 H CA -0.957 55.097 56.048 0.011 0.000 1.376 392 H CB 0.580 30.343 29.762 0.003 0.000 1.488 392 H HN 0.466 nan 8.280 nan 0.000 0.583 393 N N 2.194 120.976 118.700 0.137 0.000 2.453 393 N HA 0.045 4.785 4.740 0.001 0.000 0.253 393 N C -2.310 173.223 175.510 0.039 0.000 1.252 393 N CA -1.146 51.945 53.050 0.069 0.000 0.917 393 N CB 0.113 38.632 38.487 0.053 0.000 1.117 393 N HN 0.400 nan 8.380 nan 0.000 0.442 394 P HA 0.101 nan 4.420 nan 0.000 0.269 394 P C -0.729 176.503 177.300 -0.114 0.000 1.209 394 P CA -0.126 62.911 63.100 -0.105 0.000 0.776 394 P CB 0.619 32.201 31.700 -0.197 0.000 0.876 395 V N 3.557 123.375 119.914 -0.160 0.000 2.444 395 V HA 0.236 4.357 4.120 0.001 0.000 0.294 395 V C -0.715 175.278 176.094 -0.168 0.000 1.022 395 V CA -0.589 61.661 62.300 -0.083 0.000 0.850 395 V CB 0.785 32.606 31.823 -0.004 0.000 0.992 395 V HN 0.376 nan 8.190 nan 0.000 0.426 396 Y N 4.947 125.271 120.300 0.040 0.000 2.504 396 Y HA 0.472 5.022 4.550 0.001 0.000 0.351 396 Y C 0.513 176.447 175.900 0.056 0.000 0.988 396 Y CA -0.326 57.798 58.100 0.040 0.000 1.239 396 Y CB 0.608 39.085 38.460 0.028 0.000 1.128 396 Y HN 0.465 nan 8.280 nan 0.000 0.525 397 I N 5.954 126.626 120.570 0.169 0.000 2.297 397 I HA 0.264 4.435 4.170 0.001 0.000 0.291 397 I C -0.387 175.825 176.117 0.158 0.000 1.033 397 I CA -0.300 61.092 61.300 0.154 0.000 1.253 397 I CB 0.584 38.647 38.000 0.106 0.000 1.396 397 I HN 0.446 nan 8.210 nan 0.000 0.476 398 I N 6.138 126.801 120.570 0.155 0.000 2.330 398 I HA 0.259 4.429 4.170 0.001 0.000 0.289 398 I C -0.009 176.194 176.117 0.144 0.000 1.001 398 I CA -0.109 61.270 61.300 0.132 0.000 1.193 398 I CB 1.399 39.452 38.000 0.087 0.000 1.345 398 I HN 0.484 nan 8.210 nan 0.000 0.461 399 T N 5.591 120.257 114.554 0.187 0.000 2.794 399 T HA 0.746 5.096 4.350 0.001 0.000 0.280 399 T C -0.297 174.621 174.700 0.363 0.000 0.987 399 T CA -0.587 61.663 62.100 0.251 0.000 0.993 399 T CB 1.629 70.644 68.868 0.245 0.000 0.939 399 T HN 0.669 nan 8.240 nan 0.000 0.449 400 A N 3.288 126.308 122.820 0.333 0.000 2.422 400 A HA 0.882 5.202 4.320 0.001 0.000 0.302 400 A C -1.576 176.297 177.584 0.481 0.000 1.041 400 A CA -1.050 51.142 52.037 0.258 0.000 0.708 400 A CB 1.201 20.148 19.000 -0.089 0.000 1.257 400 A HN 0.991 nan 8.150 nan 0.000 0.414 401 W N 1.432 122.896 121.300 0.273 0.000 3.066 401 W HA 0.752 5.412 4.660 0.001 0.000 0.330 401 W C -1.077 175.591 176.519 0.247 0.000 1.253 401 W CA -0.765 56.755 57.345 0.291 0.000 1.187 401 W CB 0.794 30.334 29.460 0.132 0.000 1.434 401 W HN 0.631 nan 8.180 nan 0.000 0.572 402 K N 0.000 120.510 120.400 0.183 0.000 2.780 402 K HA 0.000 4.320 4.320 0.001 0.000 0.191 402 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 402 K CB 0.000 32.394 32.500 -0.176 0.000 1.064 402 K HN 0.000 nan 8.250 nan 0.000 0.543