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_A DATA FIRST_RESID 213 DATA SEQUENCE QYPVIGIDDD EFATAKKLIT KQEVRAVTLS KLRLQDDLVM WDIGAGSASV DATA SEQUENCE SIEASNLMPN GRIFALERNP QYLGFIRDNL KKFVARNVTL VEAFAPEGLD DATA SEQUENCE DLPDPDRVFI GGSGGMLEEI IDAVDRRLKS EGVIVLNAVT LDTLTKAVEF DATA SEQUENCE LEDHGYMVEV ACVNVAKTKX XXEYKMFESH NPVYIITAWK S 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 213 Q HA 0.000 nan 4.340 nan 0.000 0.214 213 Q C 0.000 175.684 176.000 -0.527 0.000 1.003 213 Q CA 0.000 55.592 55.803 -0.351 0.000 1.022 213 Q CB 0.000 28.629 28.738 -0.181 0.000 1.108 214 Y N 1.694 122.020 120.300 0.043 0.000 2.468 214 Y HA 0.602 5.151 4.550 -0.002 0.000 0.342 214 Y C -1.655 174.270 175.900 0.041 0.000 1.021 214 Y CA -1.914 56.226 58.100 0.066 0.000 1.079 214 Y CB 1.067 39.624 38.460 0.160 0.000 1.226 214 Y HN 0.452 nan 8.280 nan 0.000 0.460 215 P HA 0.039 nan 4.420 nan 0.000 0.271 215 P C 0.679 178.034 177.300 0.090 0.000 1.233 215 P CA -0.197 62.964 63.100 0.103 0.000 0.789 215 P CB 1.227 32.974 31.700 0.078 0.000 0.951 216 V N 0.586 120.532 119.914 0.053 0.000 2.295 216 V HA -0.132 3.987 4.120 -0.002 0.000 0.246 216 V C 1.438 177.542 176.094 0.016 0.000 1.049 216 V CA 1.888 64.209 62.300 0.035 0.000 1.024 216 V CB -0.920 30.915 31.823 0.020 0.000 0.648 216 V HN 0.595 nan 8.190 nan 0.000 0.447 217 I N -4.399 116.178 120.570 0.012 0.000 2.969 217 I HA 0.812 4.980 4.170 -0.002 0.000 0.307 217 I C 0.366 176.490 176.117 0.013 0.000 1.149 217 I CA -0.298 61.001 61.300 -0.003 0.000 1.008 217 I CB 2.048 40.035 38.000 -0.022 0.000 1.232 217 I HN 0.256 nan 8.210 nan 0.000 0.435 218 G N 3.625 112.432 108.800 0.013 0.000 2.140 218 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.211 218 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.211 218 G C -0.244 174.689 174.900 0.056 0.000 1.013 218 G CA -0.151 44.967 45.100 0.029 0.000 0.705 218 G HN 0.692 nan 8.290 nan 0.000 0.508 219 I N 0.932 121.538 120.570 0.061 0.000 2.618 219 I HA 0.141 4.309 4.170 -0.002 0.000 0.284 219 I C 0.940 177.127 176.117 0.117 0.000 1.146 219 I CA -0.182 61.147 61.300 0.049 0.000 1.425 219 I CB 0.471 38.379 38.000 -0.153 0.000 1.383 219 I HN 0.236 nan 8.210 nan 0.000 0.562 220 D N 4.810 125.263 120.400 0.087 0.000 2.455 220 D HA -0.063 4.576 4.640 -0.002 0.000 0.241 220 D C 0.862 177.258 176.300 0.160 0.000 1.138 220 D CA 0.074 54.135 54.000 0.101 0.000 0.877 220 D CB 0.784 41.630 40.800 0.077 0.000 1.187 220 D HN 0.416 nan 8.370 nan 0.000 0.451 221 D N 2.360 122.860 120.400 0.167 0.000 2.182 221 D HA -0.152 4.487 4.640 -0.002 0.000 0.201 221 D C 0.978 177.398 176.300 0.200 0.000 0.986 221 D CA 0.915 55.043 54.000 0.213 0.000 0.847 221 D CB -0.021 40.817 40.800 0.062 0.000 0.942 221 D HN 0.513 nan 8.370 nan 0.000 0.467 222 D N 0.715 121.176 120.400 0.102 0.000 2.309 222 D HA -0.103 4.535 4.640 -0.002 0.000 0.212 222 D C 1.652 177.974 176.300 0.036 0.000 0.968 222 D CA 0.532 54.566 54.000 0.057 0.000 0.882 222 D CB -0.029 40.793 40.800 0.037 0.000 0.918 222 D HN 0.322 nan 8.370 nan 0.000 0.503 223 E N -0.266 119.939 120.200 0.008 0.000 2.358 223 E HA -0.016 4.333 4.350 -0.002 0.000 0.195 223 E C 0.225 176.749 176.600 -0.128 0.000 1.010 223 E CA 0.103 56.448 56.400 -0.091 0.000 0.856 223 E CB 0.059 29.679 29.700 -0.134 0.000 0.795 223 E HN 0.298 nan 8.360 nan 0.000 0.504 224 F N 0.949 120.939 119.950 0.067 0.000 2.385 224 F HA 0.364 4.890 4.527 -0.001 0.000 0.336 224 F C 0.774 176.529 175.800 -0.074 0.000 1.100 224 F CA -0.979 57.046 58.000 0.042 0.000 1.116 224 F CB 0.833 39.793 39.000 -0.067 0.000 1.166 224 F HN -0.236 nan 8.300 nan 0.000 0.511 225 A N 2.673 125.546 122.820 0.089 0.000 2.451 225 A HA 0.529 4.848 4.320 -0.002 0.000 0.266 225 A C 0.199 177.468 177.584 -0.525 0.000 1.119 225 A CA 0.243 52.202 52.037 -0.130 0.000 0.786 225 A CB 0.136 19.163 19.000 0.044 0.000 1.061 225 A HN 0.780 nan 8.150 nan 0.000 0.503 226 T N 0.341 114.382 114.554 -0.855 0.000 2.731 226 T HA 0.689 5.038 4.350 -0.002 0.000 0.300 226 T C -0.784 173.389 174.700 -0.879 0.000 1.283 226 T CA 0.303 61.789 62.100 -1.024 0.000 1.005 226 T CB 1.357 69.986 68.868 -0.398 0.000 1.420 226 T HN 1.622 nan 8.240 nan 0.000 0.503 227 A N 1.354 123.935 122.820 -0.399 0.000 2.354 227 A HA 0.778 5.096 4.320 -0.002 0.000 0.321 227 A C -0.393 177.161 177.584 -0.050 0.000 1.125 227 A CA -0.740 51.273 52.037 -0.039 0.000 0.799 227 A CB 1.128 20.284 19.000 0.260 0.000 1.293 227 A HN 0.868 nan 8.150 nan 0.000 0.452 228 K N 0.938 121.339 120.400 0.002 0.000 2.484 228 K HA 0.036 4.355 4.320 -0.002 0.000 0.280 228 K C -0.082 176.518 176.600 0.001 0.000 1.013 228 K CA 0.604 56.890 56.287 -0.003 0.000 1.029 228 K CB 0.074 32.587 32.500 0.021 0.000 0.902 228 K HN 0.641 nan 8.250 nan 0.000 0.481 229 K N 1.357 121.741 120.400 -0.026 0.000 3.547 229 K HA -0.229 4.090 4.320 -0.002 0.000 0.309 229 K C 0.847 177.418 176.600 -0.048 0.000 1.324 229 K CA 1.237 57.509 56.287 -0.026 0.000 0.988 229 K CB -1.280 31.225 32.500 0.009 0.000 1.261 229 K HN 0.648 nan 8.250 nan 0.000 0.444 230 L N 1.067 122.239 121.223 -0.084 0.000 2.145 230 L HA 0.272 4.611 4.340 -0.002 0.000 0.201 230 L C 1.165 177.931 176.870 -0.172 0.000 1.075 230 L CA 0.885 55.633 54.840 -0.153 0.000 0.773 230 L CB 0.097 42.003 42.059 -0.255 0.000 0.936 230 L HN 0.288 nan 8.230 nan 0.000 0.451 231 I N 0.954 121.413 120.570 -0.185 0.000 2.710 231 I HA -0.068 4.101 4.170 -0.002 0.000 0.286 231 I C -0.155 175.851 176.117 -0.185 0.000 1.181 231 I CA 0.096 61.265 61.300 -0.219 0.000 1.430 231 I CB 0.673 38.528 38.000 -0.242 0.000 1.367 231 I HN 0.183 nan 8.210 nan 0.000 0.577 232 T N 8.359 122.797 114.554 -0.194 0.000 2.750 232 T HA 0.092 4.441 4.350 -0.002 0.000 0.286 232 T C 0.165 174.740 174.700 -0.208 0.000 0.911 232 T CA -0.338 61.668 62.100 -0.157 0.000 1.130 232 T CB -0.174 68.612 68.868 -0.138 0.000 0.873 232 T HN 0.467 nan 8.240 nan 0.000 0.536 233 K N 2.602 122.893 120.400 -0.181 0.000 2.380 233 K HA 0.020 4.338 4.320 -0.002 0.000 0.267 233 K C 1.681 178.206 176.600 -0.125 0.000 0.990 233 K CA -0.346 55.834 56.287 -0.177 0.000 0.946 233 K CB 0.534 32.875 32.500 -0.265 0.000 0.937 233 K HN 0.619 nan 8.250 nan 0.000 0.491 234 Q N 1.632 121.387 119.800 -0.074 0.000 2.062 234 Q HA -0.300 4.039 4.340 -0.002 0.000 0.209 234 Q C 1.085 177.067 176.000 -0.030 0.000 0.996 234 Q CA 2.185 57.965 55.803 -0.038 0.000 0.859 234 Q CB 0.144 28.893 28.738 0.017 0.000 0.920 234 Q HN 0.534 nan 8.270 nan 0.000 0.415 235 E N -0.469 119.734 120.200 0.005 0.000 2.047 235 E HA -0.128 4.220 4.350 -0.002 0.000 0.191 235 E C 2.009 178.599 176.600 -0.017 0.000 0.987 235 E CA 1.312 57.719 56.400 0.012 0.000 0.799 235 E CB -0.184 29.550 29.700 0.055 0.000 0.752 235 E HN 0.150 nan 8.360 nan 0.000 0.449 236 V N 0.723 120.623 119.914 -0.024 0.000 2.427 236 V HA -0.211 3.907 4.120 -0.002 0.000 0.248 236 V C 2.372 178.414 176.094 -0.087 0.000 1.051 236 V CA 1.679 63.954 62.300 -0.041 0.000 1.048 236 V CB -0.364 31.440 31.823 -0.032 0.000 0.666 236 V HN 0.169 nan 8.190 nan 0.000 0.456 237 R N 0.218 120.647 120.500 -0.119 0.000 2.096 237 R HA -0.219 4.120 4.340 -0.002 0.000 0.240 237 R C 2.332 178.539 176.300 -0.155 0.000 1.139 237 R CA 1.905 57.898 56.100 -0.179 0.000 0.952 237 R CB -0.520 29.660 30.300 -0.199 0.000 0.854 237 R HN 0.494 nan 8.270 nan 0.000 0.436 238 A N 0.033 122.792 122.820 -0.101 0.000 1.883 238 A HA -0.148 4.170 4.320 -0.002 0.000 0.217 238 A C 2.273 179.810 177.584 -0.077 0.000 1.186 238 A CA 1.904 53.894 52.037 -0.079 0.000 0.624 238 A CB -0.654 18.318 19.000 -0.047 0.000 0.822 238 A HN 0.249 nan 8.150 nan 0.000 0.444 239 V N -0.413 119.461 119.914 -0.067 0.000 2.427 239 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 239 V C 2.688 178.740 176.094 -0.071 0.000 1.051 239 V CA 2.381 64.648 62.300 -0.055 0.000 1.048 239 V CB -1.400 30.401 31.823 -0.036 0.000 0.666 239 V HN 0.599 nan 8.190 nan 0.000 0.456 240 T N 0.679 115.168 114.554 -0.109 0.000 2.708 240 T HA -0.150 4.198 4.350 -0.002 0.000 0.266 240 T C 1.920 176.514 174.700 -0.175 0.000 1.037 240 T CA 1.658 63.663 62.100 -0.160 0.000 1.146 240 T CB -0.348 68.325 68.868 -0.325 0.000 0.865 240 T HN 0.301 nan 8.240 nan 0.000 0.435 241 L N 0.820 121.933 121.223 -0.184 0.000 2.042 241 L HA -0.153 4.185 4.340 -0.002 0.000 0.210 241 L C 2.878 179.692 176.870 -0.094 0.000 1.076 241 L CA 1.290 56.043 54.840 -0.145 0.000 0.749 241 L CB -0.676 41.307 42.059 -0.128 0.000 0.893 241 L HN 0.279 nan 8.230 nan 0.000 0.432 242 S N -0.391 115.260 115.700 -0.080 0.000 2.359 242 S HA -0.177 4.291 4.470 -0.002 0.000 0.224 242 S C 2.100 176.661 174.600 -0.065 0.000 1.035 242 S CA 1.267 59.428 58.200 -0.065 0.000 1.018 242 S CB -0.027 63.139 63.200 -0.056 0.000 0.876 242 S HN 0.245 nan 8.310 nan 0.000 0.448 243 K N 1.028 121.394 120.400 -0.056 0.000 2.148 243 K HA 0.095 4.414 4.320 -0.002 0.000 0.204 243 K C 1.964 178.542 176.600 -0.037 0.000 1.050 243 K CA 0.661 56.922 56.287 -0.042 0.000 0.942 243 K CB -0.737 31.763 32.500 0.001 0.000 0.724 243 K HN 0.434 nan 8.250 nan 0.000 0.446 244 L N 0.369 121.571 121.223 -0.035 0.000 2.450 244 L HA -0.043 4.295 4.340 -0.002 0.000 0.224 244 L C 0.229 177.079 176.870 -0.034 0.000 1.149 244 L CA 0.350 55.179 54.840 -0.018 0.000 0.816 244 L CB -0.357 41.687 42.059 -0.025 0.000 0.932 244 L HN 0.191 nan 8.230 nan 0.000 0.449 245 R N 0.361 120.826 120.500 -0.058 0.000 3.205 245 R HA -0.164 4.175 4.340 -0.002 0.000 0.249 245 R C -0.588 175.685 176.300 -0.045 0.000 0.937 245 R CA 0.085 56.146 56.100 -0.066 0.000 0.641 245 R CB -1.838 28.405 30.300 -0.095 0.000 1.114 245 R HN 0.273 nan 8.270 nan 0.000 0.451 246 L N 1.267 122.467 121.223 -0.038 0.000 2.417 246 L HA 0.218 4.557 4.340 -0.002 0.000 0.268 246 L C 0.952 177.809 176.870 -0.022 0.000 1.158 246 L CA 0.172 54.997 54.840 -0.025 0.000 0.819 246 L CB 0.924 42.967 42.059 -0.026 0.000 1.112 246 L HN 0.373 nan 8.230 nan 0.000 0.458 247 Q N 0.426 120.218 119.800 -0.013 0.000 2.462 247 Q HA 0.344 4.683 4.340 -0.002 0.000 0.285 247 Q C -1.502 174.497 176.000 -0.002 0.000 1.035 247 Q CA -1.040 54.757 55.803 -0.010 0.000 0.799 247 Q CB 2.016 30.748 28.738 -0.011 0.000 1.452 247 Q HN 0.377 nan 8.270 nan 0.000 0.404 248 D N 0.647 121.047 120.400 0.001 0.000 2.419 248 D HA 0.009 4.647 4.640 -0.002 0.000 0.236 248 D C -0.091 176.216 176.300 0.012 0.000 1.165 248 D CA 1.365 55.368 54.000 0.006 0.000 0.882 248 D CB 0.426 41.230 40.800 0.006 0.000 1.201 248 D HN 0.681 nan 8.370 nan 0.000 0.443 249 D N -0.368 120.043 120.400 0.019 0.000 2.911 249 D HA -0.201 4.438 4.640 -0.002 0.000 0.199 249 D C 0.095 176.416 176.300 0.035 0.000 1.041 249 D CA 0.505 54.521 54.000 0.027 0.000 1.013 249 D CB -1.349 39.465 40.800 0.023 0.000 1.093 249 D HN 0.322 nan 8.370 nan 0.000 0.431 250 L N 0.647 121.889 121.223 0.032 0.000 2.439 250 L HA 0.402 4.740 4.340 -0.002 0.000 0.261 250 L C 0.941 177.851 176.870 0.068 0.000 1.153 250 L CA -0.703 54.158 54.840 0.035 0.000 0.808 250 L CB 0.955 43.025 42.059 0.019 0.000 1.126 250 L HN -0.268 nan 8.230 nan 0.000 0.460 251 V N 2.639 122.598 119.914 0.075 0.000 2.407 251 V HA 0.359 4.477 4.120 -0.002 0.000 0.278 251 V C 0.049 176.205 176.094 0.104 0.000 1.037 251 V CA -0.231 62.159 62.300 0.150 0.000 0.900 251 V CB 1.326 33.238 31.823 0.149 0.000 0.983 251 V HN 0.684 nan 8.190 nan 0.000 0.459 252 M N 5.249 124.981 119.600 0.220 0.000 2.326 252 M HA 0.520 4.999 4.480 -0.002 0.000 0.306 252 M C -2.028 174.548 176.300 0.460 0.000 1.054 252 M CA -0.460 54.961 55.300 0.202 0.000 0.922 252 M CB 1.938 34.628 32.600 0.150 0.000 1.632 252 M HN 0.611 nan 8.290 nan 0.000 0.436 253 W N 2.876 124.284 121.300 0.181 0.000 2.433 253 W HA 0.377 5.035 4.660 -0.002 0.000 0.315 253 W C -0.524 176.096 176.519 0.168 0.000 1.087 253 W CA -0.619 56.835 57.345 0.182 0.000 1.205 253 W CB 0.870 30.395 29.460 0.109 0.000 1.288 253 W HN 0.515 nan 8.180 nan 0.000 0.504 254 D N 3.475 124.102 120.400 0.380 0.000 2.462 254 D HA 0.307 4.946 4.640 -0.002 0.000 0.249 254 D C -0.628 175.791 176.300 0.199 0.000 1.117 254 D CA -0.278 53.906 54.000 0.306 0.000 0.900 254 D CB 0.127 41.088 40.800 0.269 0.000 1.039 254 D HN 0.224 nan 8.370 nan 0.000 0.516 255 I N 2.509 123.162 120.570 0.138 0.000 2.379 255 I HA 0.318 4.487 4.170 -0.002 0.000 0.290 255 I C 1.305 177.429 176.117 0.010 0.000 1.063 255 I CA -0.064 61.273 61.300 0.061 0.000 1.351 255 I CB 1.109 39.143 38.000 0.055 0.000 1.410 255 I HN 0.651 nan 8.210 nan 0.000 0.505 256 G N 4.683 113.508 108.800 0.041 0.000 2.401 256 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.283 256 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.283 256 G C 0.796 175.732 174.900 0.061 0.000 1.117 256 G CA 0.032 45.159 45.100 0.045 0.000 1.051 256 G HN 0.901 nan 8.290 nan 0.000 0.510 257 A N -0.460 122.412 122.820 0.086 0.000 2.015 257 A HA 0.444 4.762 4.320 -0.002 0.000 0.219 257 A C 3.074 180.683 177.584 0.042 0.000 1.163 257 A CA 2.337 54.430 52.037 0.094 0.000 0.646 257 A CB -0.491 18.568 19.000 0.099 0.000 0.806 257 A HN 2.774 nan 8.150 nan 0.000 0.448 258 G N -1.289 107.523 108.800 0.021 0.000 2.889 258 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.308 258 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.308 258 G C 1.159 176.029 174.900 -0.051 0.000 1.248 258 G CA 0.767 45.779 45.100 -0.147 0.000 0.982 258 G HN 0.868 nan 8.290 nan 0.000 0.571 259 S N 1.552 117.204 115.700 -0.080 0.000 2.556 259 S HA 0.488 4.957 4.470 -0.002 0.000 0.216 259 S C 1.537 176.138 174.600 0.003 0.000 0.970 259 S CA 1.488 59.687 58.200 -0.002 0.000 0.912 259 S CB 0.216 63.337 63.200 -0.132 0.000 0.790 259 S HN 2.369 nan 8.310 nan 0.000 0.504 260 A N 1.392 124.195 122.820 -0.029 0.000 2.860 260 A HA -0.238 4.081 4.320 -0.002 0.000 0.267 260 A C 1.769 179.269 177.584 -0.140 0.000 1.421 260 A CA 1.055 53.078 52.037 -0.023 0.000 0.831 260 A CB -2.659 16.375 19.000 0.057 0.000 1.041 260 A HN 0.839 nan 8.150 nan 0.000 0.623 261 S N -1.508 113.961 115.700 -0.385 0.000 2.402 261 S HA -0.074 4.394 4.470 -0.002 0.000 0.229 261 S C 1.684 176.041 174.600 -0.405 0.000 1.021 261 S CA 1.525 59.278 58.200 -0.745 0.000 0.974 261 S CB -0.516 61.828 63.200 -1.427 0.000 0.800 261 S HN 1.061 nan 8.310 nan 0.000 0.484 262 V N 1.805 121.547 119.914 -0.287 0.000 2.323 262 V HA -0.100 4.018 4.120 -0.002 0.000 0.244 262 V C 2.908 178.911 176.094 -0.153 0.000 1.041 262 V CA 1.912 64.057 62.300 -0.259 0.000 1.025 262 V CB -1.234 30.369 31.823 -0.367 0.000 0.656 262 V HN 0.529 nan 8.190 nan 0.000 0.451 263 S N 0.059 115.716 115.700 -0.071 0.000 2.365 263 S HA -0.203 4.266 4.470 -0.002 0.000 0.225 263 S C 1.884 176.466 174.600 -0.030 0.000 1.039 263 S CA 1.993 60.182 58.200 -0.017 0.000 1.033 263 S CB -0.394 62.820 63.200 0.025 0.000 0.887 263 S HN 0.488 nan 8.310 nan 0.000 0.447 264 I N 1.310 121.856 120.570 -0.041 0.000 2.179 264 I HA -0.196 3.973 4.170 -0.002 0.000 0.242 264 I C 2.519 178.605 176.117 -0.051 0.000 1.088 264 I CA 1.341 62.624 61.300 -0.029 0.000 1.357 264 I CB -0.354 37.633 38.000 -0.021 0.000 1.051 264 I HN 0.333 nan 8.210 nan 0.000 0.409 265 E N 0.784 120.935 120.200 -0.081 0.000 2.106 265 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 265 E C 2.326 178.892 176.600 -0.057 0.000 0.984 265 E CA 1.117 57.474 56.400 -0.070 0.000 0.806 265 E CB -0.194 29.454 29.700 -0.087 0.000 0.750 265 E HN 0.506 nan 8.360 nan 0.000 0.458 266 A N 1.700 124.480 122.820 -0.067 0.000 1.978 266 A HA -0.213 4.105 4.320 -0.002 0.000 0.220 266 A C 2.348 179.919 177.584 -0.022 0.000 1.170 266 A CA 1.876 53.885 52.037 -0.047 0.000 0.636 266 A CB -0.612 18.362 19.000 -0.044 0.000 0.810 266 A HN 0.333 nan 8.150 nan 0.000 0.448 267 S N 0.431 116.121 115.700 -0.017 0.000 2.423 267 S HA -0.155 4.314 4.470 -0.002 0.000 0.231 267 S C 1.547 176.148 174.600 0.002 0.000 1.014 267 S CA 1.284 59.480 58.200 -0.006 0.000 0.965 267 S CB -0.561 62.638 63.200 -0.002 0.000 0.785 267 S HN 0.574 nan 8.310 nan 0.000 0.495 268 N N 1.878 120.578 118.700 0.000 0.000 2.331 268 N HA 0.169 4.908 4.740 -0.002 0.000 0.180 268 N C 1.613 177.125 175.510 0.002 0.000 1.019 268 N CA 0.924 53.979 53.050 0.009 0.000 0.881 268 N CB -0.510 37.985 38.487 0.013 0.000 0.972 268 N HN 0.444 nan 8.380 nan 0.000 0.435 269 L N -0.355 120.863 121.223 -0.008 0.000 2.179 269 L HA 0.147 4.485 4.340 -0.002 0.000 0.208 269 L C 0.603 177.469 176.870 -0.006 0.000 1.096 269 L CA 0.724 55.557 54.840 -0.011 0.000 0.779 269 L CB -0.078 41.968 42.059 -0.022 0.000 0.922 269 L HN 0.020 nan 8.230 nan 0.000 0.443 270 M N 0.053 119.652 119.600 -0.003 0.000 2.386 270 M HA 0.239 4.718 4.480 -0.002 0.000 0.245 270 M C -1.956 174.347 176.300 0.005 0.000 0.982 270 M CA -1.496 53.806 55.300 0.003 0.000 0.860 270 M CB 1.269 33.873 32.600 0.007 0.000 1.371 270 M HN -0.237 nan 8.290 nan 0.000 0.425 271 P HA -0.084 nan 4.420 nan 0.000 0.218 271 P C 0.504 177.809 177.300 0.009 0.000 1.149 271 P CA 1.366 64.472 63.100 0.009 0.000 0.817 271 P CB 0.178 31.885 31.700 0.011 0.000 0.785 272 N N -1.219 117.488 118.700 0.011 0.000 2.203 272 N HA 0.096 4.834 4.740 -0.002 0.000 0.207 272 N C 1.070 176.592 175.510 0.020 0.000 1.130 272 N CA 0.165 53.224 53.050 0.015 0.000 0.861 272 N CB 0.495 38.992 38.487 0.016 0.000 1.005 272 N HN 0.094 nan 8.380 nan 0.000 0.507 273 G N 0.602 109.413 108.800 0.019 0.000 2.616 273 G HA2 0.388 4.347 3.960 -0.002 0.000 0.268 273 G HA3 0.388 4.347 3.960 -0.002 0.000 0.268 273 G C -0.194 174.718 174.900 0.021 0.000 1.213 273 G CA -0.394 44.724 45.100 0.030 0.000 0.926 273 G HN 0.110 nan 8.290 nan 0.000 0.523 274 R N -0.653 119.874 120.500 0.045 0.000 2.480 274 R HA 0.456 4.795 4.340 -0.002 0.000 0.306 274 R C -1.220 175.064 176.300 -0.026 0.000 0.958 274 R CA -0.585 55.503 56.100 -0.021 0.000 0.861 274 R CB 1.914 32.271 30.300 0.095 0.000 1.171 274 R HN 0.313 nan 8.270 nan 0.000 0.445 275 I N 3.168 123.620 120.570 -0.196 0.000 2.433 275 I HA 0.331 4.499 4.170 -0.002 0.000 0.292 275 I C -0.840 175.105 176.117 -0.287 0.000 1.001 275 I CA -0.303 60.953 61.300 -0.073 0.000 1.119 275 I CB 1.262 39.257 38.000 -0.010 0.000 1.289 275 I HN 0.425 nan 8.210 nan 0.000 0.438 276 F N 5.347 125.400 119.950 0.172 0.000 2.347 276 F HA 0.638 5.164 4.527 -0.002 0.000 0.366 276 F C 0.478 176.332 175.800 0.091 0.000 1.107 276 F CA -0.696 57.373 58.000 0.115 0.000 1.058 276 F CB 1.313 40.368 39.000 0.091 0.000 1.236 276 F HN 0.452 nan 8.300 nan 0.000 0.456 277 A N 5.054 127.969 122.820 0.160 0.000 2.279 277 A HA 0.676 4.994 4.320 -0.002 0.000 0.306 277 A C -0.855 176.792 177.584 0.105 0.000 1.300 277 A CA -0.407 51.706 52.037 0.127 0.000 0.925 277 A CB 0.094 19.148 19.000 0.089 0.000 1.152 277 A HN 0.682 nan 8.150 nan 0.000 0.544 278 L N 2.273 123.551 121.223 0.091 0.000 2.296 278 L HA 0.687 5.026 4.340 -0.002 0.000 0.286 278 L C -0.090 176.815 176.870 0.058 0.000 1.023 278 L CA 0.095 54.965 54.840 0.050 0.000 0.812 278 L CB 1.683 43.743 42.059 0.002 0.000 1.223 278 L HN 0.802 nan 8.230 nan 0.000 0.421 279 E N 2.045 122.275 120.200 0.049 0.000 2.335 279 E HA 0.355 4.703 4.350 -0.002 0.000 0.280 279 E C -0.342 176.261 176.600 0.006 0.000 0.918 279 E CA -0.575 55.858 56.400 0.055 0.000 0.765 279 E CB 1.241 31.001 29.700 0.100 0.000 1.218 279 E HN 0.384 nan 8.360 nan 0.000 0.425 280 R N 3.416 123.884 120.500 -0.053 0.000 2.279 280 R HA 0.194 4.533 4.340 -0.002 0.000 0.195 280 R C -0.187 176.006 176.300 -0.179 0.000 0.905 280 R CA -0.057 55.965 56.100 -0.130 0.000 1.044 280 R CB -0.069 30.083 30.300 -0.247 0.000 1.056 280 R HN 0.348 nan 8.270 nan 0.000 0.535 281 N N 2.969 121.545 118.700 -0.207 0.000 2.420 281 N HA 0.093 4.832 4.740 -0.002 0.000 0.262 281 N C -1.917 173.434 175.510 -0.265 0.000 1.144 281 N CA -1.876 50.969 53.050 -0.341 0.000 0.952 281 N CB 1.615 39.681 38.487 -0.702 0.000 1.081 281 N HN -0.075 nan 8.380 nan 0.000 0.480 282 P HA -0.210 nan 4.420 nan 0.000 0.216 282 P C 1.197 178.361 177.300 -0.227 0.000 1.154 282 P CA 1.372 64.363 63.100 -0.181 0.000 0.865 282 P CB 0.278 31.884 31.700 -0.157 0.000 0.789 283 Q N -1.772 117.833 119.800 -0.326 0.000 2.084 283 Q HA -0.201 4.137 4.340 -0.002 0.000 0.202 283 Q C 1.756 177.411 176.000 -0.576 0.000 0.978 283 Q CA 1.403 56.945 55.803 -0.435 0.000 0.844 283 Q CB -0.330 28.169 28.738 -0.398 0.000 0.898 283 Q HN 0.221 nan 8.270 nan 0.000 0.426 284 Y N 0.355 120.400 120.300 -0.426 0.000 2.314 284 Y HA -0.100 4.448 4.550 -0.002 0.000 0.293 284 Y C 2.079 177.900 175.900 -0.132 0.000 1.129 284 Y CA 0.442 58.389 58.100 -0.255 0.000 1.201 284 Y CB -0.599 37.842 38.460 -0.030 0.000 0.999 284 Y HN 0.118 nan 8.280 nan 0.000 0.541 285 L N -0.760 120.473 121.223 0.016 0.000 2.083 285 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 285 L C 2.660 179.538 176.870 0.014 0.000 1.083 285 L CA 1.416 56.268 54.840 0.020 0.000 0.752 285 L CB -1.042 41.007 42.059 -0.017 0.000 0.899 285 L HN 0.253 nan 8.230 nan 0.000 0.433 286 G N -0.367 108.392 108.800 -0.068 0.000 2.418 286 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.217 286 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.217 286 G C 1.320 176.287 174.900 0.112 0.000 1.158 286 G CA 0.388 45.469 45.100 -0.031 0.000 0.771 286 G HN 0.143 nan 8.290 nan 0.000 0.545 287 F N 1.144 121.152 119.950 0.097 0.000 2.091 287 F HA -0.030 4.496 4.527 -0.003 0.000 0.299 287 F C 2.669 178.528 175.800 0.099 0.000 1.103 287 F CA 0.286 58.344 58.000 0.096 0.000 1.228 287 F CB -0.953 38.102 39.000 0.092 0.000 0.984 287 F HN 0.090 nan 8.300 nan 0.000 0.477 288 I N -0.427 120.315 120.570 0.286 0.000 2.179 288 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 288 I C 2.572 178.783 176.117 0.156 0.000 1.088 288 I CA 1.178 62.595 61.300 0.195 0.000 1.357 288 I CB -0.468 37.619 38.000 0.145 0.000 1.051 288 I HN 0.033 nan 8.210 nan 0.000 0.409 289 R N 0.775 121.349 120.500 0.124 0.000 2.094 289 R HA -0.221 4.117 4.340 -0.002 0.000 0.239 289 R C 1.967 178.326 176.300 0.098 0.000 1.137 289 R CA 2.125 58.280 56.100 0.091 0.000 0.943 289 R CB -0.523 29.816 30.300 0.066 0.000 0.850 289 R HN 0.350 nan 8.270 nan 0.000 0.433 290 D N -0.101 120.371 120.400 0.121 0.000 2.144 290 D HA -0.113 4.525 4.640 -0.002 0.000 0.199 290 D C 1.536 177.894 176.300 0.096 0.000 0.984 290 D CA 1.005 55.066 54.000 0.101 0.000 0.834 290 D CB -0.324 40.553 40.800 0.127 0.000 0.955 290 D HN 0.186 nan 8.370 nan 0.000 0.465 291 N N 0.207 119.012 118.700 0.175 0.000 2.135 291 N HA -0.026 4.712 4.740 -0.002 0.000 0.186 291 N C 2.057 177.726 175.510 0.265 0.000 1.027 291 N CA 0.361 53.573 53.050 0.271 0.000 0.849 291 N CB -0.348 38.370 38.487 0.386 0.000 1.002 291 N HN 0.229 nan 8.380 nan 0.000 0.425 292 L N 1.295 122.629 121.223 0.185 0.000 2.083 292 L HA -0.155 4.183 4.340 -0.002 0.000 0.209 292 L C 2.296 179.225 176.870 0.098 0.000 1.083 292 L CA 1.221 56.148 54.840 0.144 0.000 0.752 292 L CB -0.372 41.745 42.059 0.098 0.000 0.899 292 L HN 0.327 nan 8.230 nan 0.000 0.433 293 K N 0.489 120.925 120.400 0.060 0.000 2.305 293 K HA -0.159 4.160 4.320 -0.002 0.000 0.199 293 K C 2.095 178.674 176.600 -0.035 0.000 1.047 293 K CA 0.877 57.175 56.287 0.019 0.000 0.976 293 K CB -0.059 32.450 32.500 0.015 0.000 0.765 293 K HN 0.121 nan 8.250 nan 0.000 0.474 294 K N 0.345 120.681 120.400 -0.107 0.000 2.062 294 K HA -0.060 4.258 4.320 -0.002 0.000 0.205 294 K C 0.848 177.195 176.600 -0.422 0.000 1.051 294 K CA 1.115 57.202 56.287 -0.334 0.000 0.941 294 K CB -0.023 32.120 32.500 -0.596 0.000 0.719 294 K HN 0.182 nan 8.250 nan 0.000 0.440 295 F N 0.791 120.700 119.950 -0.068 0.000 2.727 295 F HA 0.143 4.669 4.527 -0.001 0.000 0.302 295 F C 0.036 175.845 175.800 0.015 0.000 1.097 295 F CA -0.162 57.792 58.000 -0.076 0.000 1.330 295 F CB 0.565 39.466 39.000 -0.165 0.000 1.084 295 F HN -0.264 nan 8.300 nan 0.000 0.578 296 V N 0.510 120.502 119.914 0.131 0.000 5.949 296 V HA -0.289 3.830 4.120 -0.002 0.000 0.287 296 V C 0.433 176.588 176.094 0.101 0.000 0.603 296 V CA 0.367 62.724 62.300 0.095 0.000 0.608 296 V CB -2.567 29.304 31.823 0.080 0.000 0.259 296 V HN 0.375 nan 8.190 nan 0.000 0.742 297 A N 1.811 124.692 122.820 0.103 0.000 3.000 297 A HA 0.568 4.887 4.320 -0.002 0.000 0.315 297 A C 1.194 178.800 177.584 0.037 0.000 1.434 297 A CA -0.210 51.871 52.037 0.074 0.000 1.108 297 A CB 0.044 19.096 19.000 0.086 0.000 1.171 297 A HN 0.621 nan 8.150 nan 0.000 0.524 298 R N 0.977 121.492 120.500 0.026 0.000 2.148 298 R HA -0.092 4.246 4.340 -0.002 0.000 0.223 298 R C 1.220 177.508 176.300 -0.020 0.000 1.088 298 R CA 1.351 57.455 56.100 0.008 0.000 0.985 298 R CB 0.088 30.395 30.300 0.013 0.000 0.880 298 R HN 0.819 nan 8.270 nan 0.000 0.451 299 N N -0.192 118.491 118.700 -0.028 0.000 2.383 299 N HA -0.021 4.717 4.740 -0.002 0.000 0.192 299 N C -0.337 175.098 175.510 -0.125 0.000 1.141 299 N CA 0.193 53.204 53.050 -0.066 0.000 0.851 299 N CB 0.313 38.775 38.487 -0.042 0.000 0.976 299 N HN -0.108 nan 8.380 nan 0.000 0.465 300 V N 1.156 121.014 119.914 -0.093 0.000 2.407 300 V HA 0.272 4.390 4.120 -0.002 0.000 0.278 300 V C 0.060 176.074 176.094 -0.133 0.000 1.037 300 V CA -0.490 61.739 62.300 -0.118 0.000 0.900 300 V CB 1.256 33.059 31.823 -0.034 0.000 0.983 300 V HN 0.091 nan 8.190 nan 0.000 0.459 301 T N 6.368 120.781 114.554 -0.236 0.000 2.758 301 T HA 0.445 4.794 4.350 -0.002 0.000 0.285 301 T C -0.354 174.337 174.700 -0.016 0.000 0.981 301 T CA -0.303 61.715 62.100 -0.137 0.000 0.965 301 T CB 1.138 69.885 68.868 -0.202 0.000 0.927 301 T HN 0.448 nan 8.240 nan 0.000 0.448 302 L N 5.796 127.034 121.223 0.025 0.000 2.360 302 L HA 0.495 4.834 4.340 -0.002 0.000 0.276 302 L C -0.787 176.125 176.870 0.070 0.000 1.121 302 L CA 0.114 54.987 54.840 0.055 0.000 0.845 302 L CB 0.364 42.454 42.059 0.051 0.000 1.143 302 L HN 0.423 nan 8.230 nan 0.000 0.452 303 V N 5.168 125.127 119.914 0.076 0.000 2.444 303 V HA 0.351 4.469 4.120 -0.002 0.000 0.294 303 V C -0.116 175.996 176.094 0.031 0.000 1.022 303 V CA -0.764 61.571 62.300 0.058 0.000 0.850 303 V CB 1.382 33.239 31.823 0.057 0.000 0.992 303 V HN 0.793 nan 8.190 nan 0.000 0.426 304 E N 3.515 123.727 120.200 0.021 0.000 2.105 304 E HA 0.632 4.980 4.350 -0.002 0.000 0.285 304 E C -0.315 176.290 176.600 0.009 0.000 1.055 304 E CA -0.091 56.316 56.400 0.011 0.000 0.843 304 E CB 0.772 30.475 29.700 0.005 0.000 1.067 304 E HN 0.946 nan 8.360 nan 0.000 0.398 305 A N 4.555 127.384 122.820 0.016 0.000 2.582 305 A HA 0.333 4.651 4.320 -0.002 0.000 0.297 305 A C -1.812 175.833 177.584 0.101 0.000 1.059 305 A CA -0.748 51.312 52.037 0.038 0.000 0.705 305 A CB 0.916 19.911 19.000 -0.009 0.000 1.279 305 A HN 0.546 nan 8.150 nan 0.000 0.404 306 F N 3.028 122.951 119.950 -0.046 0.000 2.329 306 F HA 0.612 5.137 4.527 -0.002 0.000 0.362 306 F C 0.743 176.514 175.800 -0.049 0.000 1.113 306 F CA -1.158 56.819 58.000 -0.039 0.000 1.212 306 F CB 0.170 39.149 39.000 -0.036 0.000 1.509 306 F HN 0.864 nan 8.300 nan 0.000 0.546 307 A N 7.590 130.560 122.820 0.249 0.000 2.561 307 A HA 0.256 4.574 4.320 -0.002 0.000 0.234 307 A C -1.554 176.037 177.584 0.012 0.000 1.055 307 A CA -0.720 51.359 52.037 0.071 0.000 0.756 307 A CB -0.354 18.672 19.000 0.044 0.000 0.986 307 A HN 0.580 nan 8.150 nan 0.000 0.505 308 P HA -0.012 nan 4.420 nan 0.000 0.245 308 P C 0.285 177.530 177.300 -0.091 0.000 1.212 308 P CA 0.191 63.250 63.100 -0.069 0.000 0.774 308 P CB -0.003 31.660 31.700 -0.063 0.000 0.999 309 E N 1.067 121.212 120.200 -0.090 0.000 2.344 309 E HA 0.235 4.584 4.350 -0.002 0.000 0.270 309 E C 0.763 177.317 176.600 -0.076 0.000 1.021 309 E CA 0.679 57.033 56.400 -0.077 0.000 0.887 309 E CB -0.275 29.387 29.700 -0.062 0.000 0.997 309 E HN 0.217 nan 8.360 nan 0.000 0.429 310 G N 3.860 112.601 108.800 -0.099 0.000 2.176 310 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.232 310 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.232 310 G C 0.748 175.506 174.900 -0.237 0.000 0.986 310 G CA 0.293 45.316 45.100 -0.128 0.000 0.643 310 G HN 0.538 nan 8.290 nan 0.000 0.522 311 L N 0.410 121.465 121.223 -0.281 0.000 2.270 311 L HA 0.132 4.470 4.340 -0.002 0.000 0.210 311 L C 2.242 178.937 176.870 -0.292 0.000 1.104 311 L CA 1.011 55.561 54.840 -0.482 0.000 0.804 311 L CB -0.285 41.501 42.059 -0.455 0.000 0.937 311 L HN 0.062 nan 8.230 nan 0.000 0.450 312 D N 0.356 120.667 120.400 -0.148 0.000 2.178 312 D HA -0.173 4.465 4.640 -0.002 0.000 0.201 312 D C 1.380 177.637 176.300 -0.071 0.000 0.980 312 D CA 1.152 55.112 54.000 -0.067 0.000 0.842 312 D CB -0.031 40.741 40.800 -0.046 0.000 0.948 312 D HN 0.274 nan 8.370 nan 0.000 0.472 313 D N -0.088 120.244 120.400 -0.113 0.000 2.347 313 D HA 0.055 4.693 4.640 -0.002 0.000 0.213 313 D C 0.714 176.924 176.300 -0.151 0.000 0.985 313 D CA 0.115 54.054 54.000 -0.101 0.000 0.879 313 D CB 0.372 41.120 40.800 -0.087 0.000 0.919 313 D HN 0.223 nan 8.370 nan 0.000 0.526 314 L N 2.060 123.140 121.223 -0.238 0.000 2.375 314 L HA 0.297 4.636 4.340 -0.002 0.000 0.271 314 L C -1.909 174.896 176.870 -0.108 0.000 1.107 314 L CA -1.857 52.758 54.840 -0.375 0.000 0.806 314 L CB 0.489 42.158 42.059 -0.649 0.000 1.146 314 L HN -0.197 nan 8.230 nan 0.000 0.447 315 P HA 0.029 nan 4.420 nan 0.000 0.269 315 P C -1.042 176.348 177.300 0.150 0.000 1.215 315 P CA -0.441 62.673 63.100 0.023 0.000 0.780 315 P CB 0.408 32.129 31.700 0.034 0.000 0.898 316 D N 2.723 123.167 120.400 0.073 0.000 2.533 316 D HA 0.053 4.692 4.640 -0.002 0.000 0.236 316 D C -1.899 174.288 176.300 -0.188 0.000 1.137 316 D CA -0.234 53.746 54.000 -0.033 0.000 0.867 316 D CB -0.451 40.330 40.800 -0.031 0.000 1.170 316 D HN 0.288 nan 8.370 nan 0.000 0.474 317 P HA 0.220 nan 4.420 nan 0.000 0.294 317 P C -0.157 176.939 177.300 -0.340 0.000 1.294 317 P CA -0.424 62.284 63.100 -0.654 0.000 0.827 317 P CB 1.558 32.343 31.700 -1.526 0.000 0.992 318 D N 1.813 122.099 120.400 -0.190 0.000 2.240 318 D HA 0.022 4.661 4.640 -0.002 0.000 0.206 318 D C 0.325 176.571 176.300 -0.089 0.000 0.963 318 D CA 0.954 54.895 54.000 -0.100 0.000 0.863 318 D CB 0.529 41.305 40.800 -0.041 0.000 0.973 318 D HN 0.270 nan 8.370 nan 0.000 0.501 319 R N 0.581 121.019 120.500 -0.104 0.000 2.628 319 R HA 0.541 4.880 4.340 -0.002 0.000 0.288 319 R C -0.978 175.298 176.300 -0.040 0.000 0.980 319 R CA -0.733 55.344 56.100 -0.037 0.000 0.891 319 R CB 2.543 32.852 30.300 0.014 0.000 1.188 319 R HN -0.209 nan 8.270 nan 0.000 0.450 320 V N 3.837 123.762 119.914 0.019 0.000 2.525 320 V HA 0.400 4.519 4.120 -0.002 0.000 0.299 320 V C -1.051 175.158 176.094 0.191 0.000 1.034 320 V CA -0.876 61.483 62.300 0.099 0.000 0.863 320 V CB 1.927 33.770 31.823 0.033 0.000 0.999 320 V HN 0.614 nan 8.190 nan 0.000 0.423 321 F N 6.440 126.444 119.950 0.090 0.000 2.415 321 F HA 0.687 5.213 4.527 -0.002 0.000 0.348 321 F C -0.187 175.662 175.800 0.082 0.000 1.119 321 F CA -1.060 56.979 58.000 0.066 0.000 1.069 321 F CB 1.157 40.185 39.000 0.047 0.000 1.124 321 F HN 0.377 nan 8.300 nan 0.000 0.472 322 I N 6.641 126.753 120.570 -0.764 0.000 2.388 322 I HA 0.267 4.435 4.170 -0.002 0.000 0.281 322 I C 0.999 176.519 176.117 -0.994 0.000 1.046 322 I CA -0.222 60.708 61.300 -0.616 0.000 1.187 322 I CB 1.200 39.047 38.000 -0.255 0.000 1.351 322 I HN 0.882 nan 8.210 nan 0.000 0.472 323 G N 4.179 112.466 108.800 -0.856 0.000 2.539 323 G HA2 0.317 4.275 3.960 -0.002 0.000 0.215 323 G HA3 0.317 4.275 3.960 -0.002 0.000 0.215 323 G C 0.628 175.429 174.900 -0.166 0.000 1.141 323 G CA 0.275 45.094 45.100 -0.468 0.000 0.806 323 G HN 0.668 nan 8.290 nan 0.000 0.533 324 G N -0.903 107.826 108.800 -0.119 0.000 2.734 324 G HA2 0.424 4.383 3.960 -0.002 0.000 0.293 324 G HA3 0.424 4.383 3.960 -0.002 0.000 0.293 324 G C -0.046 174.853 174.900 -0.001 0.000 1.422 324 G CA 0.090 45.174 45.100 -0.026 0.000 1.177 324 G HN -0.036 nan 8.290 nan 0.000 0.565 325 S N 0.381 116.097 115.700 0.026 0.000 2.492 325 S HA 0.310 4.778 4.470 -0.002 0.000 0.218 325 S C 1.817 176.497 174.600 0.134 0.000 1.016 325 S CA 0.745 58.985 58.200 0.065 0.000 0.916 325 S CB 0.331 63.566 63.200 0.059 0.000 0.791 325 S HN 2.174 nan 8.310 nan 0.000 0.513 326 G N 1.340 110.205 108.800 0.108 0.000 2.323 326 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.292 326 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.292 326 G C 0.957 175.990 174.900 0.223 0.000 1.040 326 G CA 0.300 45.478 45.100 0.130 0.000 0.942 326 G HN 1.288 nan 8.290 nan 0.000 0.506 327 G N -1.541 107.345 108.800 0.144 0.000 2.184 327 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.264 327 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.264 327 G C 0.857 175.819 174.900 0.103 0.000 0.975 327 G CA 1.102 46.276 45.100 0.123 0.000 0.642 327 G HN 1.009 nan 8.290 nan 0.000 0.536 328 M N 0.081 119.749 119.600 0.113 0.000 2.673 328 M HA 0.388 4.866 4.480 -0.002 0.000 0.334 328 M C 1.878 178.196 176.300 0.029 0.000 1.211 328 M CA -0.232 55.093 55.300 0.041 0.000 0.962 328 M CB -0.008 32.596 32.600 0.007 0.000 1.343 328 M HN 0.235 nan 8.290 nan 0.000 0.511 329 L N 1.491 122.756 121.223 0.070 0.000 2.013 329 L HA -0.172 4.167 4.340 -0.002 0.000 0.212 329 L C 2.212 179.111 176.870 0.048 0.000 1.073 329 L CA 2.238 57.139 54.840 0.100 0.000 0.753 329 L CB -0.412 41.761 42.059 0.189 0.000 0.890 329 L HN 0.423 nan 8.230 nan 0.000 0.432 330 E N -0.891 119.259 120.200 -0.083 0.000 2.077 330 E HA -0.260 4.089 4.350 -0.002 0.000 0.193 330 E C 1.946 178.381 176.600 -0.274 0.000 0.989 330 E CA 1.395 57.491 56.400 -0.507 0.000 0.800 330 E CB 0.047 29.231 29.700 -0.860 0.000 0.746 330 E HN 0.595 nan 8.360 nan 0.000 0.452 331 E N 0.433 120.537 120.200 -0.161 0.000 2.106 331 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 331 E C 1.986 178.546 176.600 -0.068 0.000 0.984 331 E CA 0.920 57.254 56.400 -0.110 0.000 0.806 331 E CB -0.061 29.575 29.700 -0.105 0.000 0.750 331 E HN 0.335 nan 8.360 nan 0.000 0.458 332 I N 0.451 120.996 120.570 -0.042 0.000 2.179 332 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 332 I C 2.133 178.243 176.117 -0.011 0.000 1.088 332 I CA 0.997 62.295 61.300 -0.004 0.000 1.357 332 I CB -0.202 37.810 38.000 0.020 0.000 1.051 332 I HN 0.101 nan 8.210 nan 0.000 0.409 333 I N 0.650 121.196 120.570 -0.040 0.000 2.163 333 I HA -0.342 3.827 4.170 -0.002 0.000 0.243 333 I C 2.256 178.256 176.117 -0.195 0.000 1.085 333 I CA 1.867 63.110 61.300 -0.096 0.000 1.347 333 I CB -0.453 37.532 38.000 -0.024 0.000 1.044 333 I HN 0.294 nan 8.210 nan 0.000 0.408 334 D N 0.827 121.145 120.400 -0.138 0.000 2.117 334 D HA -0.162 4.476 4.640 -0.002 0.000 0.197 334 D C 2.154 178.438 176.300 -0.028 0.000 0.987 334 D CA 1.503 55.460 54.000 -0.072 0.000 0.829 334 D CB 0.070 40.899 40.800 0.048 0.000 0.961 334 D HN 0.295 nan 8.370 nan 0.000 0.460 335 A N -0.181 122.637 122.820 -0.004 0.000 1.902 335 A HA -0.117 4.201 4.320 -0.002 0.000 0.217 335 A C 2.507 180.152 177.584 0.100 0.000 1.181 335 A CA 1.600 53.665 52.037 0.048 0.000 0.623 335 A CB -0.853 18.175 19.000 0.047 0.000 0.818 335 A HN 0.225 nan 8.150 nan 0.000 0.443 336 V N 0.455 120.421 119.914 0.087 0.000 2.307 336 V HA -0.247 3.872 4.120 -0.002 0.000 0.245 336 V C 2.342 178.439 176.094 0.005 0.000 1.045 336 V CA 2.444 64.796 62.300 0.086 0.000 1.024 336 V CB -0.795 31.063 31.823 0.057 0.000 0.651 336 V HN 0.751 nan 8.190 nan 0.000 0.449 337 D N 0.061 120.444 120.400 -0.028 0.000 2.158 337 D HA -0.225 4.414 4.640 -0.002 0.000 0.197 337 D C 2.304 178.639 176.300 0.060 0.000 0.995 337 D CA 1.522 55.548 54.000 0.043 0.000 0.846 337 D CB -0.103 40.650 40.800 -0.078 0.000 0.941 337 D HN 0.342 nan 8.370 nan 0.000 0.456 338 R N -0.949 119.579 120.500 0.046 0.000 2.189 338 R HA 0.104 4.443 4.340 -0.002 0.000 0.218 338 R C 1.932 178.255 176.300 0.038 0.000 1.074 338 R CA 0.640 56.770 56.100 0.049 0.000 0.991 338 R CB 0.160 30.492 30.300 0.053 0.000 0.883 338 R HN 0.131 nan 8.270 nan 0.000 0.457 339 R N -0.019 120.499 120.500 0.029 0.000 2.225 339 R HA 0.131 4.470 4.340 -0.002 0.000 0.194 339 R C 0.403 176.642 176.300 -0.103 0.000 0.957 339 R CA -0.220 55.879 56.100 -0.002 0.000 1.042 339 R CB -0.373 29.980 30.300 0.089 0.000 1.004 339 R HN 0.050 nan 8.270 nan 0.000 0.509 340 L N 3.084 124.242 121.223 -0.109 0.000 2.559 340 L HA -0.037 4.302 4.340 -0.002 0.000 0.274 340 L C 0.147 176.980 176.870 -0.061 0.000 1.205 340 L CA 0.751 55.517 54.840 -0.122 0.000 0.907 340 L CB 0.242 42.287 42.059 -0.024 0.000 1.153 340 L HN -0.090 nan 8.230 nan 0.000 0.490 341 K N 2.720 123.070 120.400 -0.084 0.000 2.180 341 K HA 0.147 4.465 4.320 -0.002 0.000 0.251 341 K C 0.334 176.931 176.600 -0.004 0.000 1.014 341 K CA -0.319 55.944 56.287 -0.041 0.000 0.913 341 K CB 0.600 33.070 32.500 -0.050 0.000 1.008 341 K HN 0.683 nan 8.250 nan 0.000 0.490 342 S N 1.433 117.136 115.700 0.005 0.000 2.552 342 S HA -0.065 4.404 4.470 -0.002 0.000 0.289 342 S C -0.274 174.344 174.600 0.030 0.000 1.304 342 S CA 0.501 58.713 58.200 0.020 0.000 1.063 342 S CB -0.198 63.010 63.200 0.014 0.000 0.848 342 S HN 0.650 nan 8.310 nan 0.000 0.499 343 E N 0.374 120.607 120.200 0.055 0.000 2.791 343 E HA -0.173 4.176 4.350 -0.002 0.000 0.271 343 E C 0.416 177.059 176.600 0.073 0.000 1.044 343 E CA 0.452 56.893 56.400 0.069 0.000 0.814 343 E CB -2.107 27.617 29.700 0.039 0.000 1.400 343 E HN 0.753 nan 8.360 nan 0.000 0.423 344 G N 0.244 109.096 108.800 0.087 0.000 2.503 344 G HA2 0.454 4.413 3.960 -0.002 0.000 0.257 344 G HA3 0.454 4.413 3.960 -0.002 0.000 0.257 344 G C -0.060 174.921 174.900 0.136 0.000 1.214 344 G CA -0.294 44.849 45.100 0.073 0.000 0.839 344 G HN 0.059 nan 8.290 nan 0.000 0.559 345 V N 2.138 122.103 119.914 0.086 0.000 2.588 345 V HA 0.427 4.546 4.120 -0.002 0.000 0.304 345 V C -0.124 176.006 176.094 0.061 0.000 1.042 345 V CA -0.572 61.798 62.300 0.117 0.000 0.877 345 V CB 1.667 33.533 31.823 0.072 0.000 0.996 345 V HN 0.615 nan 8.190 nan 0.000 0.425 346 I N 4.281 124.876 120.570 0.042 0.000 2.377 346 I HA 0.599 4.767 4.170 -0.002 0.000 0.293 346 I C -0.709 175.449 176.117 0.069 0.000 0.987 346 I CA -0.775 60.522 61.300 -0.006 0.000 1.185 346 I CB 2.012 39.911 38.000 -0.168 0.000 1.341 346 I HN 0.280 nan 8.210 nan 0.000 0.455 347 V N 7.233 127.227 119.914 0.134 0.000 2.588 347 V HA 0.530 4.649 4.120 -0.002 0.000 0.304 347 V C -0.505 175.708 176.094 0.198 0.000 1.042 347 V CA -0.553 61.877 62.300 0.216 0.000 0.877 347 V CB 2.057 34.049 31.823 0.283 0.000 0.996 347 V HN 0.410 nan 8.190 nan 0.000 0.425 348 L N 4.093 125.390 121.223 0.124 0.000 2.381 348 L HA 0.562 4.901 4.340 -0.002 0.000 0.268 348 L C -0.176 176.767 176.870 0.121 0.000 0.997 348 L CA -0.263 54.565 54.840 -0.019 0.000 0.818 348 L CB 1.924 43.954 42.059 -0.049 0.000 1.310 348 L HN 0.540 nan 8.230 nan 0.000 0.416 349 N N 0.980 119.734 118.700 0.091 0.000 2.399 349 N HA 0.832 5.571 4.740 -0.002 0.000 0.295 349 N C -1.122 174.444 175.510 0.094 0.000 1.048 349 N CA -0.586 52.567 53.050 0.171 0.000 0.886 349 N CB 2.160 40.813 38.487 0.276 0.000 1.185 349 N HN 0.710 nan 8.380 nan 0.000 0.487 350 A N 1.004 123.907 122.820 0.137 0.000 2.422 350 A HA 0.449 4.767 4.320 -0.002 0.000 0.302 350 A C 0.445 178.142 177.584 0.189 0.000 1.041 350 A CA -0.662 51.444 52.037 0.115 0.000 0.708 350 A CB 1.045 20.086 19.000 0.068 0.000 1.257 350 A HN 0.525 nan 8.150 nan 0.000 0.414 351 V N -0.473 119.520 119.914 0.132 0.000 3.635 351 V HA 0.277 4.396 4.120 -0.002 0.000 0.266 351 V C 0.670 176.836 176.094 0.119 0.000 1.316 351 V CA 1.256 63.648 62.300 0.155 0.000 1.060 351 V CB -0.409 31.472 31.823 0.097 0.000 0.820 351 V HN 1.114 nan 8.190 nan 0.000 0.447 352 T N -2.232 112.356 114.554 0.056 0.000 2.925 352 T HA 0.557 4.905 4.350 -0.002 0.000 0.285 352 T C 0.685 175.351 174.700 -0.056 0.000 1.021 352 T CA -0.192 61.916 62.100 0.013 0.000 1.042 352 T CB 2.267 71.141 68.868 0.011 0.000 1.037 352 T HN 0.058 nan 8.240 nan 0.000 0.481 353 L N 1.075 122.255 121.223 -0.071 0.000 2.042 353 L HA -0.016 4.322 4.340 -0.002 0.000 0.210 353 L C 2.060 178.861 176.870 -0.114 0.000 1.076 353 L CA 1.920 56.686 54.840 -0.123 0.000 0.749 353 L CB -0.982 41.028 42.059 -0.082 0.000 0.893 353 L HN 0.783 nan 8.230 nan 0.000 0.432 354 D N -1.477 118.882 120.400 -0.070 0.000 2.117 354 D HA -0.144 4.495 4.640 -0.002 0.000 0.198 354 D C 1.965 178.221 176.300 -0.074 0.000 0.982 354 D CA 1.783 55.745 54.000 -0.063 0.000 0.828 354 D CB 0.071 40.855 40.800 -0.027 0.000 0.967 354 D HN 0.361 nan 8.370 nan 0.000 0.464 355 T N 1.536 116.058 114.554 -0.053 0.000 2.777 355 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 355 T C 1.964 176.611 174.700 -0.089 0.000 1.040 355 T CA 0.469 62.542 62.100 -0.045 0.000 1.141 355 T CB -0.304 68.558 68.868 -0.010 0.000 0.868 355 T HN 0.034 nan 8.240 nan 0.000 0.444 356 L N 1.211 122.357 121.223 -0.129 0.000 1.989 356 L HA -0.136 4.202 4.340 -0.002 0.000 0.211 356 L C 2.476 179.236 176.870 -0.183 0.000 1.071 356 L CA 2.001 56.729 54.840 -0.186 0.000 0.749 356 L CB -1.370 40.465 42.059 -0.373 0.000 0.890 356 L HN 0.175 nan 8.230 nan 0.000 0.431 357 T N -0.030 114.411 114.554 -0.188 0.000 2.607 357 T HA -0.191 4.158 4.350 -0.002 0.000 0.267 357 T C 1.903 176.442 174.700 -0.268 0.000 1.049 357 T CA 1.825 63.810 62.100 -0.191 0.000 1.162 357 T CB -0.191 68.581 68.868 -0.160 0.000 0.863 357 T HN 0.241 nan 8.240 nan 0.000 0.424 358 K N 1.152 121.359 120.400 -0.322 0.000 2.103 358 K HA 0.179 4.498 4.320 -0.002 0.000 0.204 358 K C 2.569 178.732 176.600 -0.729 0.000 1.052 358 K CA 1.090 56.983 56.287 -0.658 0.000 0.945 358 K CB -0.725 31.499 32.500 -0.460 0.000 0.722 358 K HN 0.363 nan 8.250 nan 0.000 0.443 359 A N 1.185 123.836 122.820 -0.281 0.000 1.877 359 A HA -0.114 4.204 4.320 -0.002 0.000 0.216 359 A C 2.512 180.033 177.584 -0.106 0.000 1.186 359 A CA 1.552 53.525 52.037 -0.106 0.000 0.620 359 A CB -0.706 18.273 19.000 -0.035 0.000 0.822 359 A HN 0.044 nan 8.150 nan 0.000 0.443 360 V N 0.157 119.992 119.914 -0.132 0.000 2.295 360 V HA -0.297 3.822 4.120 -0.002 0.000 0.246 360 V C 2.550 178.589 176.094 -0.091 0.000 1.049 360 V CA 2.409 64.658 62.300 -0.085 0.000 1.024 360 V CB -0.755 31.018 31.823 -0.084 0.000 0.648 360 V HN 0.791 nan 8.190 nan 0.000 0.447 361 E N -0.103 119.973 120.200 -0.206 0.000 2.038 361 E HA -0.241 4.107 4.350 -0.002 0.000 0.195 361 E C 2.149 178.735 176.600 -0.023 0.000 1.000 361 E CA 1.900 58.184 56.400 -0.194 0.000 0.803 361 E CB -0.176 29.304 29.700 -0.367 0.000 0.750 361 E HN 0.539 nan 8.360 nan 0.000 0.448 362 F N 0.757 120.748 119.950 0.068 0.000 2.186 362 F HA -0.086 4.439 4.527 -0.002 0.000 0.299 362 F C 2.263 178.232 175.800 0.282 0.000 1.090 362 F CA 0.715 58.805 58.000 0.149 0.000 1.307 362 F CB -0.777 38.306 39.000 0.137 0.000 1.019 362 F HN 0.073 nan 8.300 nan 0.000 0.489 363 L N -0.309 121.107 121.223 0.322 0.000 2.056 363 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 363 L C 2.362 179.441 176.870 0.348 0.000 1.078 363 L CA 1.347 56.360 54.840 0.288 0.000 0.749 363 L CB -0.660 41.433 42.059 0.057 0.000 0.901 363 L HN 0.120 nan 8.230 nan 0.000 0.433 364 E N -0.018 120.290 120.200 0.180 0.000 2.110 364 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 364 E C 1.694 178.348 176.600 0.090 0.000 0.988 364 E CA 1.168 57.629 56.400 0.101 0.000 0.804 364 E CB -0.070 29.647 29.700 0.029 0.000 0.745 364 E HN 0.429 nan 8.360 nan 0.000 0.458 365 D N 0.165 120.630 120.400 0.108 0.000 2.190 365 D HA -0.139 4.500 4.640 -0.002 0.000 0.200 365 D C 1.189 177.436 176.300 -0.088 0.000 0.992 365 D CA 1.233 55.238 54.000 0.008 0.000 0.854 365 D CB -0.210 40.595 40.800 0.008 0.000 0.936 365 D HN 0.336 nan 8.370 nan 0.000 0.462 366 H N -1.366 117.776 119.070 0.120 0.000 2.526 366 H HA 0.360 4.914 4.556 -0.002 0.000 0.274 366 H C 1.311 176.567 175.328 -0.121 0.000 0.999 366 H CA 0.508 56.594 56.048 0.065 0.000 1.157 366 H CB 0.343 30.246 29.762 0.236 0.000 1.407 366 H HN 0.123 nan 8.280 nan 0.000 0.568 367 G N 0.036 108.833 108.800 -0.006 0.000 2.160 367 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.244 367 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.244 367 G C -0.516 174.243 174.900 -0.234 0.000 1.022 367 G CA -0.331 44.694 45.100 -0.125 0.000 0.741 367 G HN 0.374 nan 8.290 nan 0.000 0.508 368 Y N -0.040 120.226 120.300 -0.057 0.000 2.319 368 Y HA 0.548 5.097 4.550 -0.002 0.000 0.328 368 Y C 1.458 177.188 175.900 -0.283 0.000 1.133 368 Y CA -0.747 57.257 58.100 -0.160 0.000 1.265 368 Y CB 0.680 39.081 38.460 -0.099 0.000 1.218 368 Y HN 0.132 nan 8.280 nan 0.000 0.508 369 M N 3.649 123.011 119.600 -0.398 0.000 2.239 369 M HA 0.176 4.654 4.480 -0.002 0.000 0.348 369 M C -0.832 175.055 176.300 -0.687 0.000 1.239 369 M CA 0.045 54.945 55.300 -0.667 0.000 1.114 369 M CB 0.306 32.158 32.600 -1.247 0.000 1.641 369 M HN 0.320 nan 8.290 nan 0.000 0.453 370 V N 2.947 122.642 119.914 -0.365 0.000 2.577 370 V HA 0.365 4.484 4.120 -0.002 0.000 0.303 370 V C -0.237 175.868 176.094 0.019 0.000 1.042 370 V CA -0.826 61.400 62.300 -0.122 0.000 0.872 370 V CB 2.159 33.961 31.823 -0.035 0.000 0.998 370 V HN 0.841 nan 8.190 nan 0.000 0.423 371 E N 3.624 123.945 120.200 0.202 0.000 2.195 371 E HA 0.709 5.058 4.350 -0.002 0.000 0.271 371 E C -1.839 174.862 176.600 0.169 0.000 0.923 371 E CA -0.548 55.986 56.400 0.224 0.000 0.790 371 E CB 2.307 32.211 29.700 0.339 0.000 1.155 371 E HN 0.451 nan 8.360 nan 0.000 0.402 372 V N 2.637 122.633 119.914 0.137 0.000 2.444 372 V HA 0.606 4.724 4.120 -0.002 0.000 0.294 372 V C -0.383 175.794 176.094 0.139 0.000 1.022 372 V CA -0.722 61.667 62.300 0.149 0.000 0.850 372 V CB 1.181 33.097 31.823 0.154 0.000 0.992 372 V HN 0.754 nan 8.190 nan 0.000 0.426 373 A N 3.660 126.552 122.820 0.120 0.000 2.287 373 A HA 0.591 4.910 4.320 -0.002 0.000 0.317 373 A C -0.320 177.264 177.584 0.000 0.000 1.220 373 A CA -0.369 51.703 52.037 0.059 0.000 0.835 373 A CB 0.974 19.997 19.000 0.039 0.000 1.180 373 A HN 0.931 nan 8.150 nan 0.000 0.500 374 C N 4.061 123.313 119.300 -0.080 0.000 2.265 374 C HA 0.618 5.077 4.460 -0.002 0.000 0.332 374 C C -0.131 174.733 174.990 -0.210 0.000 1.248 374 C CA -0.161 58.662 59.018 -0.324 0.000 1.727 374 C CB -0.917 26.544 27.740 -0.465 0.000 2.348 374 C HN 0.635 nan 8.230 nan 0.000 0.519 375 V N 8.610 128.406 119.914 -0.198 0.000 2.347 375 V HA 0.402 4.521 4.120 -0.002 0.000 0.280 375 V C 0.019 176.053 176.094 -0.101 0.000 1.021 375 V CA -0.338 61.897 62.300 -0.107 0.000 0.847 375 V CB 1.086 32.874 31.823 -0.059 0.000 0.990 375 V HN 0.827 nan 8.190 nan 0.000 0.444 376 N N 3.309 121.961 118.700 -0.080 0.000 2.400 376 N HA 0.625 5.363 4.740 -0.002 0.000 0.288 376 N C -1.164 174.321 175.510 -0.042 0.000 1.024 376 N CA -0.239 52.776 53.050 -0.058 0.000 0.894 376 N CB 2.559 41.004 38.487 -0.070 0.000 1.173 376 N HN 0.378 nan 8.380 nan 0.000 0.487 377 V N 1.206 121.103 119.914 -0.028 0.000 2.531 377 V HA 0.701 4.820 4.120 -0.002 0.000 0.301 377 V C -0.476 175.519 176.094 -0.165 0.000 1.034 377 V CA -0.800 61.461 62.300 -0.066 0.000 0.865 377 V CB 1.541 33.367 31.823 0.006 0.000 0.995 377 V HN 0.771 nan 8.190 nan 0.000 0.424 378 A N 5.158 127.910 122.820 -0.113 0.000 2.371 378 A HA 0.916 5.235 4.320 -0.002 0.000 0.311 378 A C -0.700 176.939 177.584 0.092 0.000 1.068 378 A CA -0.759 51.243 52.037 -0.058 0.000 0.744 378 A CB 1.521 20.518 19.000 -0.005 0.000 1.239 378 A HN 0.738 nan 8.150 nan 0.000 0.435 379 K N 1.062 121.486 120.400 0.041 0.000 2.422 379 K HA 0.599 4.918 4.320 -0.002 0.000 0.251 379 K C -0.838 175.692 176.600 -0.116 0.000 0.933 379 K CA -0.591 55.699 56.287 0.005 0.000 0.798 379 K CB 2.361 34.819 32.500 -0.070 0.000 1.238 379 K HN 0.816 nan 8.250 nan 0.000 0.428 380 T N -0.387 114.000 114.554 -0.279 0.000 2.795 380 T HA 0.338 4.686 4.350 -0.002 0.000 0.282 380 T C 0.201 174.795 174.700 -0.177 0.000 0.980 380 T CA -0.829 61.057 62.100 -0.356 0.000 1.012 380 T CB 1.367 69.896 68.868 -0.565 0.000 0.936 380 T HN 0.355 nan 8.240 nan 0.000 0.457 386 Y N 1.496 121.770 120.300 -0.043 0.000 2.354 386 Y HA 0.632 5.181 4.550 -0.002 0.000 0.330 386 Y C -1.251 174.604 175.900 -0.076 0.000 1.011 386 Y CA -1.033 57.037 58.100 -0.049 0.000 1.099 386 Y CB 1.638 40.079 38.460 -0.032 0.000 1.179 386 Y HN 0.038 nan 8.280 nan 0.000 0.442 387 K N 7.447 127.682 120.400 -0.275 0.000 2.180 387 K HA 0.223 4.541 4.320 -0.002 0.000 0.250 387 K C -0.490 175.758 176.600 -0.587 0.000 1.135 387 K CA -0.350 55.712 56.287 -0.375 0.000 1.037 387 K CB 0.598 32.911 32.500 -0.311 0.000 1.624 387 K HN 0.781 nan 8.250 nan 0.000 0.382 388 M N 3.147 122.350 119.600 -0.661 0.000 2.180 388 M HA 0.260 4.739 4.480 -0.002 0.000 0.358 388 M C -0.969 175.141 176.300 -0.316 0.000 1.233 388 M CA -0.493 54.509 55.300 -0.497 0.000 1.114 388 M CB 0.453 32.776 32.600 -0.462 0.000 1.594 388 M HN 0.240 nan 8.290 nan 0.000 0.467 389 F N 4.165 124.026 119.950 -0.149 0.000 2.506 389 F HA 0.155 4.681 4.527 -0.002 0.000 0.371 389 F C 0.433 176.180 175.800 -0.088 0.000 1.078 389 F CA 0.357 58.292 58.000 -0.109 0.000 1.195 389 F CB 0.305 39.247 39.000 -0.097 0.000 1.099 389 F HN 0.517 nan 8.300 nan 0.000 0.548 390 E N 2.084 122.323 120.200 0.065 0.000 2.166 390 E HA 0.314 4.663 4.350 -0.002 0.000 0.275 390 E C -0.688 175.902 176.600 -0.017 0.000 0.941 390 E CA -0.682 55.735 56.400 0.030 0.000 0.784 390 E CB 1.612 31.321 29.700 0.014 0.000 1.115 390 E HN 0.403 nan 8.360 nan 0.000 0.399 391 S N 1.635 117.332 115.700 -0.005 0.000 2.525 391 S HA 0.191 4.660 4.470 -0.002 0.000 0.278 391 S C -0.349 174.258 174.600 0.012 0.000 1.234 391 S CA -0.533 57.643 58.200 -0.040 0.000 1.058 391 S CB 0.381 63.577 63.200 -0.007 0.000 0.983 391 S HN 0.374 nan 8.310 nan 0.000 0.495 392 H N 1.615 120.695 119.070 0.016 0.000 2.603 392 H HA 0.199 4.754 4.556 -0.002 0.000 0.370 392 H C 0.324 175.653 175.328 0.001 0.000 1.225 392 H CA -0.831 55.222 56.048 0.007 0.000 1.410 392 H CB 0.528 30.289 29.762 -0.001 0.000 1.495 392 H HN 0.456 nan 8.280 nan 0.000 0.602 393 N N 2.249 121.035 118.700 0.142 0.000 2.453 393 N HA 0.050 4.789 4.740 -0.002 0.000 0.253 393 N C -2.315 173.227 175.510 0.053 0.000 1.252 393 N CA -1.162 51.934 53.050 0.076 0.000 0.917 393 N CB 0.078 38.601 38.487 0.061 0.000 1.117 393 N HN 0.412 nan 8.380 nan 0.000 0.442 394 P HA 0.141 nan 4.420 nan 0.000 0.271 394 P C -0.692 176.564 177.300 -0.072 0.000 1.218 394 P CA -0.196 62.859 63.100 -0.074 0.000 0.780 394 P CB 0.643 32.255 31.700 -0.147 0.000 0.901 395 V N 3.594 123.431 119.914 -0.129 0.000 2.487 395 V HA 0.262 4.380 4.120 -0.002 0.000 0.298 395 V C -0.674 175.323 176.094 -0.162 0.000 1.028 395 V CA -0.573 61.694 62.300 -0.054 0.000 0.860 395 V CB 0.979 32.802 31.823 0.001 0.000 0.991 395 V HN 0.376 nan 8.190 nan 0.000 0.427 396 Y N 4.758 125.080 120.300 0.037 0.000 2.404 396 Y HA 0.516 5.065 4.550 -0.002 0.000 0.344 396 Y C 0.410 176.342 175.900 0.054 0.000 0.970 396 Y CA -0.345 57.778 58.100 0.038 0.000 1.180 396 Y CB 0.952 39.428 38.460 0.026 0.000 1.138 396 Y HN 0.470 nan 8.280 nan 0.000 0.510 397 I N 5.999 126.659 120.570 0.150 0.000 2.297 397 I HA 0.259 4.427 4.170 -0.002 0.000 0.291 397 I C -0.428 175.781 176.117 0.153 0.000 1.033 397 I CA -0.191 61.195 61.300 0.144 0.000 1.253 397 I CB 0.434 38.490 38.000 0.094 0.000 1.396 397 I HN 0.445 nan 8.210 nan 0.000 0.476 398 I N 6.097 126.760 120.570 0.155 0.000 2.321 398 I HA 0.297 4.466 4.170 -0.002 0.000 0.291 398 I C -0.087 176.116 176.117 0.144 0.000 0.998 398 I CA -0.154 61.227 61.300 0.136 0.000 1.227 398 I CB 1.457 39.513 38.000 0.094 0.000 1.368 398 I HN 0.460 nan 8.210 nan 0.000 0.466 399 T N 5.506 120.171 114.554 0.185 0.000 2.792 399 T HA 0.711 5.060 4.350 -0.002 0.000 0.280 399 T C -0.355 174.558 174.700 0.355 0.000 0.990 399 T CA -0.586 61.662 62.100 0.246 0.000 0.960 399 T CB 1.649 70.660 68.868 0.237 0.000 0.939 399 T HN 0.666 nan 8.240 nan 0.000 0.439 400 A N 3.438 126.434 122.820 0.293 0.000 2.371 400 A HA 0.911 5.230 4.320 -0.002 0.000 0.311 400 A C -1.334 176.512 177.584 0.436 0.000 1.068 400 A CA -1.020 51.146 52.037 0.214 0.000 0.744 400 A CB 1.113 20.030 19.000 -0.138 0.000 1.239 400 A HN 0.980 nan 8.150 nan 0.000 0.435 401 W N 1.403 122.839 121.300 0.227 0.000 3.025 401 W HA 0.734 5.393 4.660 -0.002 0.000 0.343 401 W C -1.289 175.399 176.519 0.282 0.000 1.246 401 W CA -0.921 56.583 57.345 0.265 0.000 1.178 401 W CB 1.040 30.573 29.460 0.121 0.000 1.463 401 W HN 0.350 nan 8.180 nan 0.000 0.578 402 K N 2.300 122.851 120.400 0.251 0.000 2.227 402 K HA 0.320 4.639 4.320 -0.002 0.000 0.280 402 K C 0.394 177.083 176.600 0.148 0.000 1.041 402 K CA -0.293 56.000 56.287 0.011 0.000 0.905 402 K CB 1.509 33.993 32.500 -0.027 0.000 1.068 402 K HN 0.669 nan 8.250 nan 0.000 0.470 403 S N 0.000 115.714 115.700 0.023 0.000 2.498 403 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 403 S CA 0.000 58.294 58.200 0.157 0.000 1.107 403 S CB 0.000 63.231 63.200 0.052 0.000 0.593 403 S HN 0.000 nan 8.310 nan 0.000 0.517