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 2gpo_1_A DATA FIRST_RESID 235 DATA SEQUENCE NKIVSHLLVA EPEKIYAMPD PTVPDSDIKA LTTLCDLADR ELVVIIGWAK DATA SEQUENCE HIPGFSTLSL ADQMSLLQSA WMEILILGVV YRSLSFEDEL VYADDYIMDE DATA SEQUENCE DQSKLAGLLD LNNAILQLVK KYKSMKLEKE EFVTLKAIAL ANSDSMHIED DATA SEQUENCE VEAVQKLQDV LHEALQDYEA GQHMEDPRRA GKMLMTLPLL RQTSTKAVQH DATA SEQUENCE FYNIKLEGKV PMHKLFLEML EAKV 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 235 N HA 0.000 nan 4.740 nan 0.000 0.220 235 N C 0.000 175.559 175.510 0.082 0.000 1.280 235 N CA 0.000 53.114 53.050 0.107 0.000 0.885 235 N CB 0.000 38.578 38.487 0.151 0.000 1.341 236 K N 3.370 123.803 120.400 0.055 0.000 2.057 236 K HA 0.221 4.542 4.320 0.002 0.000 0.206 236 K C 1.731 178.365 176.600 0.057 0.000 1.050 236 K CA 1.220 57.535 56.287 0.046 0.000 0.935 236 K CB -0.150 32.361 32.500 0.019 0.000 0.715 236 K HN 0.663 nan 8.250 nan 0.000 0.439 237 I N 0.001 120.598 120.570 0.044 0.000 2.208 237 I HA -0.279 3.893 4.170 0.002 0.000 0.245 237 I C 1.924 178.079 176.117 0.064 0.000 1.097 237 I CA 0.950 62.282 61.300 0.053 0.000 1.363 237 I CB -0.156 37.862 38.000 0.030 0.000 1.051 237 I HN -0.045 nan 8.210 nan 0.000 0.413 238 V N 0.706 120.641 119.914 0.034 0.000 2.358 238 V HA -0.263 3.858 4.120 0.002 0.000 0.246 238 V C 2.628 178.719 176.094 -0.004 0.000 1.047 238 V CA 2.165 64.451 62.300 -0.024 0.000 1.035 238 V CB -0.810 30.963 31.823 -0.082 0.000 0.658 238 V HN 0.609 nan 8.190 nan 0.000 0.452 239 S N -0.084 115.640 115.700 0.039 0.000 2.382 239 S HA -0.321 4.150 4.470 0.002 0.000 0.228 239 S C 1.973 176.603 174.600 0.049 0.000 1.027 239 S CA 1.937 60.162 58.200 0.041 0.000 0.991 239 S CB -0.739 62.496 63.200 0.057 0.000 0.823 239 S HN 0.751 nan 8.310 nan 0.000 0.469 240 H N 1.656 120.714 119.070 -0.020 0.000 2.353 240 H HA 0.165 4.722 4.556 0.002 0.000 0.300 240 H C 1.862 177.166 175.328 -0.039 0.000 1.090 240 H CA 1.818 57.849 56.048 -0.029 0.000 1.327 240 H CB -0.436 29.313 29.762 -0.022 0.000 1.383 240 H HN 0.355 nan 8.280 nan 0.000 0.508 241 L N -0.355 120.856 121.223 -0.020 0.000 2.093 241 L HA -0.158 4.184 4.340 0.002 0.000 0.208 241 L C 2.422 179.246 176.870 -0.076 0.000 1.085 241 L CA 0.846 55.650 54.840 -0.060 0.000 0.755 241 L CB -0.385 41.666 42.059 -0.013 0.000 0.904 241 L HN 0.319 nan 8.230 nan 0.000 0.435 242 L N -0.330 120.850 121.223 -0.073 0.000 2.017 242 L HA -0.194 4.147 4.340 0.002 0.000 0.208 242 L C 2.626 179.448 176.870 -0.079 0.000 1.073 242 L CA 1.416 56.217 54.840 -0.064 0.000 0.745 242 L CB -0.635 41.398 42.059 -0.042 0.000 0.894 242 L HN 0.263 nan 8.230 nan 0.000 0.432 243 V N -3.093 116.752 119.914 -0.115 0.000 2.667 243 V HA -0.049 4.072 4.120 0.002 0.000 0.252 243 V C 2.304 178.267 176.094 -0.218 0.000 1.065 243 V CA 1.400 63.615 62.300 -0.142 0.000 1.083 243 V CB -0.931 30.815 31.823 -0.130 0.000 0.692 243 V HN 0.301 nan 8.190 nan 0.000 0.468 244 A N 0.286 122.927 122.820 -0.297 0.000 2.206 244 A HA 0.084 4.405 4.320 0.002 0.000 0.211 244 A C 1.270 178.837 177.584 -0.029 0.000 1.158 244 A CA 0.564 52.407 52.037 -0.323 0.000 0.761 244 A CB -0.526 18.230 19.000 -0.407 0.000 0.801 244 A HN 0.653 nan 8.150 nan 0.000 0.473 245 E N 1.743 121.934 120.200 -0.016 0.000 2.415 245 E HA 0.267 4.619 4.350 0.002 0.000 0.260 245 E C -2.367 174.225 176.600 -0.013 0.000 1.016 245 E CA -1.704 54.698 56.400 0.003 0.000 0.924 245 E CB 0.252 29.934 29.700 -0.029 0.000 0.961 245 E HN 0.254 nan 8.360 nan 0.000 0.459 246 P HA 0.085 nan 4.420 nan 0.000 0.272 246 P C -0.695 176.588 177.300 -0.029 0.000 1.230 246 P CA -0.302 62.793 63.100 -0.008 0.000 0.788 246 P CB 0.518 32.215 31.700 -0.005 0.000 0.949 247 E N 1.281 121.468 120.200 -0.022 0.000 2.415 247 E HA 0.035 4.386 4.350 0.002 0.000 0.262 247 E C 0.109 176.672 176.600 -0.062 0.000 1.038 247 E CA 0.263 56.642 56.400 -0.035 0.000 0.921 247 E CB 0.369 30.056 29.700 -0.021 0.000 0.950 247 E HN 0.316 nan 8.360 nan 0.000 0.438 248 K N 1.606 121.949 120.400 -0.095 0.000 2.219 248 K HA 0.354 4.675 4.320 0.002 0.000 0.258 248 K C 0.599 177.073 176.600 -0.209 0.000 1.008 248 K CA -0.197 56.004 56.287 -0.143 0.000 0.928 248 K CB 0.482 32.880 32.500 -0.170 0.000 0.983 248 K HN 0.450 nan 8.250 nan 0.000 0.484 249 I N -2.178 118.265 120.570 -0.211 0.000 3.002 249 I HA 0.418 4.589 4.170 0.002 0.000 0.310 249 I C -1.084 174.874 176.117 -0.264 0.000 1.087 249 I CA -1.273 59.903 61.300 -0.206 0.000 1.017 249 I CB 1.173 39.140 38.000 -0.055 0.000 1.226 249 I HN 0.364 nan 8.210 nan 0.000 0.443 250 Y N 1.575 121.873 120.300 -0.002 0.000 2.352 250 Y HA 0.607 5.158 4.550 0.002 0.000 0.326 250 Y C 1.268 177.158 175.900 -0.017 0.000 1.166 250 Y CA -0.143 57.959 58.100 0.004 0.000 1.182 250 Y CB 1.927 40.391 38.460 0.007 0.000 1.216 250 Y HN 0.714 nan 8.280 nan 0.000 0.474 251 A N 2.239 125.144 122.820 0.141 0.000 1.929 251 A HA -0.044 4.277 4.320 0.002 0.000 0.216 251 A C 1.051 178.629 177.584 -0.009 0.000 1.176 251 A CA 0.632 52.667 52.037 -0.004 0.000 0.628 251 A CB -0.644 18.299 19.000 -0.094 0.000 0.816 251 A HN 0.953 nan 8.150 nan 0.000 0.444 252 M N -0.351 119.290 119.600 0.069 0.000 2.516 252 M HA -0.107 4.374 4.480 0.002 0.000 0.183 252 M C -2.309 173.989 176.300 -0.004 0.000 0.928 252 M CA 0.072 55.390 55.300 0.030 0.000 0.573 252 M CB -1.498 31.108 32.600 0.011 0.000 1.126 252 M HN 0.292 nan 8.290 nan 0.000 0.859 253 P HA 0.038 nan 4.420 nan 0.000 0.268 253 P C -0.336 176.979 177.300 0.025 0.000 1.205 253 P CA 0.121 63.227 63.100 0.010 0.000 0.771 253 P CB 0.497 32.283 31.700 0.143 0.000 0.858 254 D N 3.902 124.308 120.400 0.011 0.000 2.346 254 D HA 0.030 4.671 4.640 0.002 0.000 0.260 254 D C -1.228 175.085 176.300 0.021 0.000 1.252 254 D CA -1.813 52.193 54.000 0.010 0.000 0.895 254 D CB 0.637 41.439 40.800 0.004 0.000 1.097 254 D HN 0.205 nan 8.370 nan 0.000 0.489 255 P HA -0.065 nan 4.420 nan 0.000 0.237 255 P C 0.965 178.274 177.300 0.015 0.000 1.178 255 P CA 0.688 63.800 63.100 0.020 0.000 0.766 255 P CB 0.028 31.737 31.700 0.014 0.000 0.876 256 T N -3.895 110.666 114.554 0.011 0.000 3.081 256 T HA 0.147 4.498 4.350 0.002 0.000 0.250 256 T C 0.642 175.347 174.700 0.009 0.000 1.100 256 T CA -0.076 62.028 62.100 0.008 0.000 1.038 256 T CB -0.461 68.410 68.868 0.004 0.000 0.962 256 T HN -0.199 nan 8.240 nan 0.000 0.516 257 V N 3.612 123.533 119.914 0.012 0.000 2.439 257 V HA 0.421 4.542 4.120 0.002 0.000 0.282 257 V C -2.289 173.815 176.094 0.017 0.000 1.039 257 V CA -2.239 60.069 62.300 0.012 0.000 0.913 257 V CB 1.302 33.131 31.823 0.011 0.000 0.983 257 V HN 0.242 nan 8.190 nan 0.000 0.460 258 P HA 0.108 nan 4.420 nan 0.000 0.268 258 P C -0.580 176.733 177.300 0.021 0.000 1.205 258 P CA -0.244 62.865 63.100 0.015 0.000 0.771 258 P CB 0.331 32.037 31.700 0.011 0.000 0.858 259 D N 0.981 121.395 120.400 0.024 0.000 2.455 259 D HA 0.258 4.899 4.640 0.002 0.000 0.241 259 D C 0.476 176.791 176.300 0.025 0.000 1.138 259 D CA 0.913 54.931 54.000 0.031 0.000 0.877 259 D CB 0.242 41.059 40.800 0.028 0.000 1.187 259 D HN 0.426 nan 8.370 nan 0.000 0.451 260 S N 0.362 116.080 115.700 0.031 0.000 2.636 260 S HA 0.179 4.650 4.470 0.002 0.000 0.266 260 S C 0.426 175.044 174.600 0.031 0.000 1.147 260 S CA -0.723 57.491 58.200 0.024 0.000 0.815 260 S CB 1.305 64.515 63.200 0.016 0.000 1.119 260 S HN 0.280 nan 8.310 nan 0.000 0.470 261 D N 1.117 121.532 120.400 0.025 0.000 2.144 261 D HA -0.102 4.539 4.640 0.002 0.000 0.199 261 D C 1.624 177.940 176.300 0.027 0.000 0.984 261 D CA 1.278 55.295 54.000 0.028 0.000 0.834 261 D CB -0.600 40.212 40.800 0.020 0.000 0.955 261 D HN 0.563 nan 8.370 nan 0.000 0.465 262 I N 0.297 120.877 120.570 0.016 0.000 2.252 262 I HA -0.185 3.986 4.170 0.002 0.000 0.245 262 I C 2.724 178.848 176.117 0.010 0.000 1.102 262 I CA 0.908 62.213 61.300 0.009 0.000 1.385 262 I CB -0.215 37.785 38.000 0.000 0.000 1.064 262 I HN -0.041 nan 8.210 nan 0.000 0.414 263 K N 1.304 121.715 120.400 0.018 0.000 2.002 263 K HA -0.204 4.118 4.320 0.002 0.000 0.209 263 K C 2.248 178.863 176.600 0.024 0.000 1.048 263 K CA 1.610 57.909 56.287 0.019 0.000 0.930 263 K CB -0.168 32.353 32.500 0.035 0.000 0.714 263 K HN 0.278 nan 8.250 nan 0.000 0.438 264 A N 1.445 124.305 122.820 0.066 0.000 1.883 264 A HA -0.164 4.157 4.320 0.002 0.000 0.217 264 A C 2.169 179.769 177.584 0.027 0.000 1.186 264 A CA 1.563 53.666 52.037 0.110 0.000 0.624 264 A CB -0.674 18.411 19.000 0.143 0.000 0.822 264 A HN 0.341 nan 8.150 nan 0.000 0.444 265 L N -0.976 120.274 121.223 0.045 0.000 2.109 265 L HA -0.114 4.227 4.340 0.002 0.000 0.207 265 L C 2.739 179.622 176.870 0.022 0.000 1.086 265 L CA 1.541 56.432 54.840 0.085 0.000 0.760 265 L CB -0.844 41.273 42.059 0.097 0.000 0.910 265 L HN 0.335 nan 8.230 nan 0.000 0.437 266 T N -1.131 113.411 114.554 -0.020 0.000 2.746 266 T HA -0.176 4.175 4.350 0.002 0.000 0.267 266 T C 1.929 176.556 174.700 -0.121 0.000 1.039 266 T CA 1.929 63.993 62.100 -0.059 0.000 1.142 266 T CB -0.312 68.529 68.868 -0.045 0.000 0.866 266 T HN 0.324 nan 8.240 nan 0.000 0.444 267 T N 2.506 116.961 114.554 -0.165 0.000 2.684 267 T HA 0.016 4.368 4.350 0.002 0.000 0.267 267 T C 1.992 176.475 174.700 -0.362 0.000 1.036 267 T CA 0.963 62.885 62.100 -0.296 0.000 1.148 267 T CB -0.477 68.101 68.868 -0.483 0.000 0.863 267 T HN 0.250 nan 8.240 nan 0.000 0.436 268 L N 0.286 121.299 121.223 -0.350 0.000 2.056 268 L HA -0.085 4.256 4.340 0.002 0.000 0.207 268 L C 2.878 179.519 176.870 -0.382 0.000 1.078 268 L CA 0.900 55.526 54.840 -0.356 0.000 0.749 268 L CB -0.653 41.226 42.059 -0.300 0.000 0.901 268 L HN 0.378 nan 8.230 nan 0.000 0.433 269 C N -0.649 118.414 119.300 -0.395 0.000 2.435 269 C HA -0.158 4.304 4.460 0.002 0.000 0.279 269 C C 2.557 177.219 174.990 -0.547 0.000 1.321 269 C CA 0.491 59.072 59.018 -0.728 0.000 1.752 269 C CB -0.693 26.719 27.740 -0.546 0.000 1.959 269 C HN 0.556 nan 8.230 nan 0.000 0.500 270 D N 0.676 120.917 120.400 -0.264 0.000 2.117 270 D HA -0.119 4.523 4.640 0.002 0.000 0.198 270 D C 2.072 178.277 176.300 -0.158 0.000 0.982 270 D CA 1.035 54.966 54.000 -0.115 0.000 0.828 270 D CB -0.235 40.532 40.800 -0.055 0.000 0.967 270 D HN 0.346 nan 8.370 nan 0.000 0.464 271 L N 1.106 122.217 121.223 -0.188 0.000 2.046 271 L HA -0.091 4.250 4.340 0.002 0.000 0.208 271 L C 2.295 179.098 176.870 -0.111 0.000 1.077 271 L CA 2.274 57.033 54.840 -0.136 0.000 0.747 271 L CB -0.902 41.073 42.059 -0.140 0.000 0.896 271 L HN 0.009 nan 8.230 nan 0.000 0.432 272 A N -0.874 121.839 122.820 -0.178 0.000 1.902 272 A HA -0.274 4.047 4.320 0.002 0.000 0.217 272 A C 2.077 179.661 177.584 -0.001 0.000 1.181 272 A CA 1.796 53.787 52.037 -0.077 0.000 0.623 272 A CB -1.075 17.827 19.000 -0.163 0.000 0.818 272 A HN 0.595 nan 8.150 nan 0.000 0.443 273 D N -0.833 119.513 120.400 -0.090 0.000 2.116 273 D HA -0.176 4.465 4.640 0.002 0.000 0.193 273 D C 2.211 178.497 176.300 -0.025 0.000 0.998 273 D CA 1.601 55.601 54.000 -0.000 0.000 0.836 273 D CB -0.043 40.750 40.800 -0.012 0.000 0.951 273 D HN 0.438 nan 8.370 nan 0.000 0.449 274 R N -0.028 120.437 120.500 -0.058 0.000 2.090 274 R HA -0.015 4.326 4.340 0.002 0.000 0.228 274 R C 2.286 178.578 176.300 -0.015 0.000 1.110 274 R CA 0.807 56.878 56.100 -0.047 0.000 0.973 274 R CB -0.110 30.154 30.300 -0.060 0.000 0.869 274 R HN 0.274 nan 8.270 nan 0.000 0.440 275 E N 0.919 121.117 120.200 -0.003 0.000 2.150 275 E HA -0.139 4.212 4.350 0.002 0.000 0.193 275 E C 2.042 178.666 176.600 0.039 0.000 0.985 275 E CA 0.804 57.212 56.400 0.013 0.000 0.814 275 E CB 0.046 29.758 29.700 0.020 0.000 0.752 275 E HN 0.320 nan 8.360 nan 0.000 0.466 276 L N 0.218 121.476 121.223 0.058 0.000 2.046 276 L HA -0.195 4.147 4.340 0.002 0.000 0.208 276 L C 2.517 179.414 176.870 0.045 0.000 1.077 276 L CA 0.699 55.577 54.840 0.063 0.000 0.747 276 L CB -0.356 41.718 42.059 0.025 0.000 0.896 276 L HN 0.014 nan 8.230 nan 0.000 0.432 277 V N -0.842 119.087 119.914 0.026 0.000 2.287 277 V HA -0.276 3.845 4.120 0.002 0.000 0.248 277 V C 2.389 178.513 176.094 0.051 0.000 1.053 277 V CA 1.639 63.956 62.300 0.027 0.000 1.027 277 V CB -0.295 31.533 31.823 0.008 0.000 0.646 277 V HN 0.203 nan 8.190 nan 0.000 0.447 278 V N -0.296 119.646 119.914 0.047 0.000 2.343 278 V HA -0.249 3.872 4.120 0.002 0.000 0.247 278 V C 2.157 178.320 176.094 0.115 0.000 1.051 278 V CA 2.143 64.480 62.300 0.063 0.000 1.036 278 V CB -0.437 31.400 31.823 0.024 0.000 0.654 278 V HN 0.451 nan 8.190 nan 0.000 0.451 279 I N -0.425 120.207 120.570 0.102 0.000 2.226 279 I HA -0.257 3.914 4.170 0.002 0.000 0.245 279 I C 2.241 178.525 176.117 0.278 0.000 1.100 279 I CA 1.735 63.147 61.300 0.186 0.000 1.374 279 I CB -0.308 37.766 38.000 0.123 0.000 1.057 279 I HN 0.237 nan 8.210 nan 0.000 0.413 280 I N 0.648 121.315 120.570 0.162 0.000 2.163 280 I HA -0.245 3.926 4.170 0.002 0.000 0.243 280 I C 2.660 178.837 176.117 0.100 0.000 1.085 280 I CA 1.760 63.132 61.300 0.121 0.000 1.347 280 I CB -0.933 37.120 38.000 0.088 0.000 1.044 280 I HN 0.273 nan 8.210 nan 0.000 0.408 281 G N -0.001 108.869 108.800 0.117 0.000 2.402 281 G HA2 -0.304 3.658 3.960 0.002 0.000 0.216 281 G HA3 -0.304 3.658 3.960 0.002 0.000 0.216 281 G C 1.420 176.408 174.900 0.147 0.000 1.162 281 G CA 0.574 45.735 45.100 0.102 0.000 0.777 281 G HN 0.588 nan 8.290 nan 0.000 0.539 282 W N 1.924 123.237 121.300 0.021 0.000 2.358 282 W HA 0.053 4.714 4.660 0.001 0.000 0.303 282 W C 2.554 179.045 176.519 -0.046 0.000 1.208 282 W CA 2.131 59.499 57.345 0.040 0.000 1.274 282 W CB -0.196 29.246 29.460 -0.031 0.000 1.138 282 W HN 0.226 nan 8.180 nan 0.000 0.515 283 A N 0.884 123.454 122.820 -0.418 0.000 1.978 283 A HA -0.221 4.101 4.320 0.002 0.000 0.220 283 A C 1.915 179.044 177.584 -0.758 0.000 1.170 283 A CA 1.933 53.329 52.037 -1.067 0.000 0.636 283 A CB -0.734 17.604 19.000 -1.104 0.000 0.810 283 A HN 0.456 nan 8.150 nan 0.000 0.448 284 K N -0.936 119.263 120.400 -0.334 0.000 2.362 284 K HA -0.105 4.216 4.320 0.002 0.000 0.200 284 K C 1.334 177.785 176.600 -0.248 0.000 1.046 284 K CA 1.038 57.237 56.287 -0.148 0.000 0.952 284 K CB -0.204 32.202 32.500 -0.157 0.000 0.753 284 K HN 0.601 nan 8.250 nan 0.000 0.466 285 H N 0.162 119.112 119.070 -0.200 0.000 2.548 285 H HA 0.129 4.686 4.556 0.002 0.000 0.268 285 H C 0.484 175.772 175.328 -0.067 0.000 0.975 285 H CA 0.319 56.304 56.048 -0.106 0.000 1.195 285 H CB 0.117 29.762 29.762 -0.195 0.000 1.397 285 H HN 0.078 nan 8.280 nan 0.000 0.572 286 I N 3.536 123.999 120.570 -0.178 0.000 2.452 286 I HA 0.075 4.246 4.170 0.002 0.000 0.287 286 I C -2.008 174.105 176.117 -0.008 0.000 1.079 286 I CA -1.834 59.376 61.300 -0.150 0.000 1.387 286 I CB 0.828 38.610 38.000 -0.364 0.000 1.404 286 I HN -0.227 nan 8.210 nan 0.000 0.522 287 P HA -0.015 nan 4.420 nan 0.000 0.258 287 P C 0.886 178.193 177.300 0.011 0.000 1.172 287 P CA 0.865 63.953 63.100 -0.019 0.000 0.762 287 P CB 0.467 32.136 31.700 -0.053 0.000 0.764 288 G N 2.990 111.798 108.800 0.014 0.000 2.268 288 G HA2 -0.387 3.574 3.960 0.002 0.000 0.240 288 G HA3 -0.387 3.574 3.960 0.002 0.000 0.240 288 G C 0.870 175.787 174.900 0.028 0.000 1.010 288 G CA 0.193 45.300 45.100 0.012 0.000 0.618 288 G HN 0.486 nan 8.290 nan 0.000 0.516 289 F N 2.516 122.418 119.950 -0.080 0.000 2.095 289 F HA 0.045 4.573 4.527 0.002 0.000 0.298 289 F C 2.573 178.330 175.800 -0.072 0.000 1.104 289 F CA 2.614 60.563 58.000 -0.084 0.000 1.232 289 F CB -0.215 38.706 39.000 -0.132 0.000 0.987 289 F HN 0.167 nan 8.300 nan 0.000 0.475 290 S N -0.867 114.843 115.700 0.016 0.000 2.481 290 S HA -0.130 4.341 4.470 0.002 0.000 0.231 290 S C 1.927 176.456 174.600 -0.119 0.000 0.996 290 S CA 1.273 59.433 58.200 -0.067 0.000 0.942 290 S CB -0.653 62.549 63.200 0.003 0.000 0.768 290 S HN 0.683 nan 8.310 nan 0.000 0.520 291 T N -0.071 114.419 114.554 -0.107 0.000 3.043 291 T HA 0.242 4.593 4.350 0.002 0.000 0.263 291 T C 0.701 175.327 174.700 -0.124 0.000 1.094 291 T CA -0.048 61.997 62.100 -0.093 0.000 1.127 291 T CB -0.438 68.393 68.868 -0.061 0.000 0.905 291 T HN 0.162 nan 8.240 nan 0.000 0.490 292 L N 3.258 124.366 121.223 -0.192 0.000 2.492 292 L HA 0.210 4.551 4.340 0.002 0.000 0.280 292 L C 1.212 177.965 176.870 -0.195 0.000 1.240 292 L CA -0.516 54.197 54.840 -0.211 0.000 0.831 292 L CB 0.057 41.918 42.059 -0.331 0.000 1.100 292 L HN 0.386 nan 8.230 nan 0.000 0.505 293 S N 1.424 117.038 115.700 -0.143 0.000 2.576 293 S HA 0.109 4.581 4.470 0.002 0.000 0.272 293 S C 1.109 175.627 174.600 -0.137 0.000 1.352 293 S CA -0.616 57.516 58.200 -0.113 0.000 1.021 293 S CB 0.662 63.817 63.200 -0.076 0.000 0.887 293 S HN 0.551 nan 8.310 nan 0.000 0.542 294 L N 1.706 122.869 121.223 -0.100 0.000 2.079 294 L HA -0.126 4.215 4.340 0.002 0.000 0.210 294 L C 3.037 179.866 176.870 -0.069 0.000 1.081 294 L CA 1.673 56.461 54.840 -0.086 0.000 0.752 294 L CB -1.107 40.921 42.059 -0.052 0.000 0.896 294 L HN 0.959 nan 8.230 nan 0.000 0.433 295 A N -0.233 122.555 122.820 -0.054 0.000 1.902 295 A HA -0.242 4.079 4.320 0.002 0.000 0.217 295 A C 1.940 179.508 177.584 -0.028 0.000 1.181 295 A CA 2.106 54.123 52.037 -0.034 0.000 0.623 295 A CB -0.494 18.490 19.000 -0.027 0.000 0.818 295 A HN 0.349 nan 8.150 nan 0.000 0.443 296 D N -0.630 119.735 120.400 -0.058 0.000 2.149 296 D HA -0.099 4.543 4.640 0.002 0.000 0.201 296 D C 2.233 178.479 176.300 -0.090 0.000 0.972 296 D CA 1.180 55.146 54.000 -0.057 0.000 0.835 296 D CB -0.394 40.356 40.800 -0.084 0.000 0.966 296 D HN 0.603 nan 8.370 nan 0.000 0.476 297 Q N -0.223 119.449 119.800 -0.213 0.000 2.096 297 Q HA -0.128 4.213 4.340 0.002 0.000 0.204 297 Q C 2.287 178.338 176.000 0.085 0.000 0.982 297 Q CA 1.130 56.762 55.803 -0.286 0.000 0.850 297 Q CB -0.103 28.392 28.738 -0.406 0.000 0.901 297 Q HN 0.329 nan 8.270 nan 0.000 0.422 298 M N -0.216 119.412 119.600 0.046 0.000 2.086 298 M HA -0.177 4.304 4.480 0.002 0.000 0.261 298 M C 2.360 178.728 176.300 0.114 0.000 1.067 298 M CA 1.232 56.582 55.300 0.083 0.000 1.116 298 M CB -0.098 32.522 32.600 0.034 0.000 1.348 298 M HN 0.080 nan 8.290 nan 0.000 0.407 299 S N 0.803 116.562 115.700 0.097 0.000 2.359 299 S HA -0.103 4.368 4.470 0.002 0.000 0.224 299 S C 1.840 176.537 174.600 0.162 0.000 1.035 299 S CA 1.157 59.437 58.200 0.133 0.000 1.018 299 S CB -0.462 62.812 63.200 0.124 0.000 0.876 299 S HN 0.376 nan 8.310 nan 0.000 0.448 300 L N 0.815 122.142 121.223 0.174 0.000 2.012 300 L HA -0.138 4.203 4.340 0.002 0.000 0.210 300 L C 2.324 179.343 176.870 0.248 0.000 1.073 300 L CA 1.283 56.254 54.840 0.218 0.000 0.748 300 L CB -0.673 41.571 42.059 0.309 0.000 0.891 300 L HN 0.301 nan 8.230 nan 0.000 0.431 301 L N -0.808 120.585 121.223 0.283 0.000 2.093 301 L HA -0.215 4.126 4.340 0.002 0.000 0.208 301 L C 2.713 179.783 176.870 0.332 0.000 1.085 301 L CA 1.148 56.158 54.840 0.284 0.000 0.755 301 L CB -0.415 41.797 42.059 0.255 0.000 0.904 301 L HN 0.316 nan 8.230 nan 0.000 0.435 302 Q N -0.845 119.116 119.800 0.269 0.000 2.124 302 Q HA -0.179 4.163 4.340 0.002 0.000 0.202 302 Q C 2.373 178.617 176.000 0.407 0.000 0.977 302 Q CA 1.751 57.741 55.803 0.311 0.000 0.850 302 Q CB -0.039 28.810 28.738 0.185 0.000 0.901 302 Q HN 0.405 nan 8.270 nan 0.000 0.429 303 S N -0.153 115.703 115.700 0.261 0.000 2.406 303 S HA 0.026 4.497 4.470 0.002 0.000 0.224 303 S C 1.727 176.376 174.600 0.081 0.000 1.030 303 S CA 0.842 59.134 58.200 0.153 0.000 0.958 303 S CB 0.145 63.410 63.200 0.108 0.000 0.811 303 S HN 0.444 nan 8.310 nan 0.000 0.489 304 A N 1.296 124.199 122.820 0.139 0.000 2.267 304 A HA 0.126 4.447 4.320 0.002 0.000 0.213 304 A C 1.750 179.363 177.584 0.049 0.000 1.192 304 A CA -0.078 52.001 52.037 0.070 0.000 0.851 304 A CB -0.579 18.492 19.000 0.118 0.000 0.881 304 A HN 0.790 nan 8.150 nan 0.000 0.494 305 W N -0.929 120.407 121.300 0.060 0.000 2.338 305 W HA -0.239 4.422 4.660 0.002 0.000 0.304 305 W C 1.467 178.012 176.519 0.042 0.000 1.212 305 W CA 1.641 59.017 57.345 0.053 0.000 1.264 305 W CB -1.112 28.380 29.460 0.053 0.000 1.142 305 W HN 0.352 nan 8.180 nan 0.000 0.512 306 M N 1.850 120.993 119.600 -0.761 0.000 2.200 306 M HA -0.082 4.399 4.480 0.002 0.000 0.265 306 M C 2.094 178.250 176.300 -0.241 0.000 1.066 306 M CA 1.925 56.843 55.300 -0.636 0.000 1.127 306 M CB -0.681 31.309 32.600 -1.017 0.000 1.379 306 M HN 0.020 nan 8.290 nan 0.000 0.420 307 E N -0.110 119.973 120.200 -0.195 0.000 2.085 307 E HA -0.212 4.139 4.350 0.002 0.000 0.194 307 E C 1.991 178.570 176.600 -0.035 0.000 0.994 307 E CA 1.811 58.164 56.400 -0.078 0.000 0.801 307 E CB -0.394 29.276 29.700 -0.050 0.000 0.743 307 E HN 0.571 nan 8.360 nan 0.000 0.453 308 I N 0.932 121.484 120.570 -0.030 0.000 2.226 308 I HA -0.280 3.891 4.170 0.002 0.000 0.245 308 I C 2.359 178.450 176.117 -0.043 0.000 1.100 308 I CA 0.921 62.184 61.300 -0.062 0.000 1.374 308 I CB -0.186 37.773 38.000 -0.067 0.000 1.057 308 I HN 0.103 nan 8.210 nan 0.000 0.413 309 L N 0.270 121.502 121.223 0.016 0.000 2.017 309 L HA -0.233 4.108 4.340 0.002 0.000 0.208 309 L C 2.539 179.426 176.870 0.027 0.000 1.073 309 L CA 1.590 56.459 54.840 0.047 0.000 0.745 309 L CB -0.436 41.699 42.059 0.126 0.000 0.894 309 L HN 0.233 nan 8.230 nan 0.000 0.432 310 I N -0.509 120.070 120.570 0.014 0.000 2.202 310 I HA -0.316 3.856 4.170 0.002 0.000 0.242 310 I C 2.496 178.635 176.117 0.036 0.000 1.091 310 I CA 1.195 62.504 61.300 0.014 0.000 1.368 310 I CB -0.187 37.822 38.000 0.014 0.000 1.058 310 I HN 0.224 nan 8.210 nan 0.000 0.410 311 L N 0.514 121.782 121.223 0.075 0.000 2.081 311 L HA -0.215 4.126 4.340 0.002 0.000 0.212 311 L C 2.606 179.613 176.870 0.228 0.000 1.080 311 L CA 1.721 56.664 54.840 0.171 0.000 0.754 311 L CB -1.012 41.144 42.059 0.162 0.000 0.893 311 L HN 0.353 nan 8.230 nan 0.000 0.433 312 G N -0.797 108.099 108.800 0.160 0.000 2.421 312 G HA2 -0.214 3.747 3.960 0.002 0.000 0.216 312 G HA3 -0.214 3.747 3.960 0.002 0.000 0.216 312 G C 1.558 176.427 174.900 -0.052 0.000 1.171 312 G CA 0.916 46.074 45.100 0.096 0.000 0.775 312 G HN 0.220 nan 8.290 nan 0.000 0.543 313 V N 0.562 120.420 119.914 -0.093 0.000 2.287 313 V HA -0.191 3.930 4.120 0.002 0.000 0.248 313 V C 3.041 179.011 176.094 -0.207 0.000 1.053 313 V CA 1.549 63.710 62.300 -0.232 0.000 1.027 313 V CB -0.575 31.004 31.823 -0.407 0.000 0.646 313 V HN 0.243 nan 8.190 nan 0.000 0.447 314 V N -0.933 118.917 119.914 -0.106 0.000 2.255 314 V HA -0.336 3.785 4.120 0.002 0.000 0.247 314 V C 2.216 178.240 176.094 -0.117 0.000 1.051 314 V CA 2.681 64.952 62.300 -0.049 0.000 1.018 314 V CB -0.805 31.081 31.823 0.104 0.000 0.641 314 V HN 0.625 nan 8.190 nan 0.000 0.445 315 Y N 1.202 121.305 120.300 -0.328 0.000 2.128 315 Y HA -0.230 4.321 4.550 0.002 0.000 0.284 315 Y C 2.701 178.373 175.900 -0.379 0.000 1.154 315 Y CA 1.795 59.564 58.100 -0.551 0.000 1.149 315 Y CB -0.258 37.381 38.460 -1.368 0.000 0.976 315 Y HN 0.115 nan 8.280 nan 0.000 0.505 316 R N -0.881 119.429 120.500 -0.316 0.000 2.241 316 R HA -0.088 4.254 4.340 0.002 0.000 0.224 316 R C 1.917 178.042 176.300 -0.292 0.000 1.101 316 R CA 1.249 57.178 56.100 -0.285 0.000 0.995 316 R CB -0.254 29.915 30.300 -0.219 0.000 0.870 316 R HN 0.212 nan 8.270 nan 0.000 0.463 317 S N 0.544 116.079 115.700 -0.274 0.000 2.548 317 S HA 0.151 4.622 4.470 0.002 0.000 0.215 317 S C 1.668 176.263 174.600 -0.007 0.000 0.976 317 S CA -0.034 58.050 58.200 -0.192 0.000 0.908 317 S CB 0.211 63.291 63.200 -0.198 0.000 0.781 317 S HN 0.199 nan 8.310 nan 0.000 0.519 318 L N 1.840 122.989 121.223 -0.124 0.000 2.131 318 L HA -0.092 4.249 4.340 0.002 0.000 0.210 318 L C 2.265 179.117 176.870 -0.030 0.000 1.092 318 L CA 1.343 56.117 54.840 -0.109 0.000 0.759 318 L CB -0.557 41.341 42.059 -0.268 0.000 0.903 318 L HN 0.398 nan 8.230 nan 0.000 0.435 319 S N -1.653 114.060 115.700 0.022 0.000 2.605 319 S HA 0.170 4.642 4.470 0.002 0.000 0.217 319 S C 0.268 174.764 174.600 -0.174 0.000 0.958 319 S CA -0.530 57.623 58.200 -0.079 0.000 0.919 319 S CB -0.247 62.859 63.200 -0.157 0.000 0.780 319 S HN 0.044 nan 8.310 nan 0.000 0.507 320 F N 1.804 121.698 119.950 -0.093 0.000 2.450 320 F HA 0.597 5.125 4.527 0.002 0.000 0.328 320 F C 0.694 176.461 175.800 -0.056 0.000 1.068 320 F CA -1.340 56.619 58.000 -0.069 0.000 1.007 320 F CB 0.890 39.847 39.000 -0.071 0.000 1.251 320 F HN 0.036 nan 8.300 nan 0.000 0.492 321 E N 0.809 121.086 120.200 0.129 0.000 2.185 321 E HA 0.190 4.541 4.350 0.002 0.000 0.261 321 E C -1.114 175.526 176.600 0.067 0.000 0.879 321 E CA -0.404 56.032 56.400 0.060 0.000 0.756 321 E CB 1.005 30.715 29.700 0.016 0.000 1.152 321 E HN 0.559 nan 8.360 nan 0.000 0.416 322 D N 2.112 122.539 120.400 0.046 0.000 2.882 322 D HA -0.203 4.439 4.640 0.002 0.000 0.229 322 D C -0.458 175.863 176.300 0.035 0.000 1.167 322 D CA 1.369 55.388 54.000 0.031 0.000 0.759 322 D CB -0.652 40.161 40.800 0.022 0.000 1.088 322 D HN 0.541 nan 8.370 nan 0.000 0.425 323 E N -0.611 119.617 120.200 0.047 0.000 2.317 323 E HA 0.627 4.978 4.350 0.002 0.000 0.270 323 E C -0.184 176.375 176.600 -0.069 0.000 0.885 323 E CA -0.818 55.590 56.400 0.013 0.000 0.760 323 E CB 2.066 31.799 29.700 0.056 0.000 1.227 323 E HN -0.019 nan 8.360 nan 0.000 0.434 324 L N 2.233 123.395 121.223 -0.102 0.000 2.298 324 L HA 0.362 4.703 4.340 0.002 0.000 0.284 324 L C -0.543 176.165 176.870 -0.270 0.000 1.013 324 L CA -0.952 53.762 54.840 -0.211 0.000 0.824 324 L CB 1.648 43.586 42.059 -0.202 0.000 1.221 324 L HN 0.299 nan 8.230 nan 0.000 0.418 325 V N 4.338 124.003 119.914 -0.416 0.000 2.223 325 V HA -0.006 4.115 4.120 0.002 0.000 0.249 325 V C 0.728 176.675 176.094 -0.246 0.000 1.233 325 V CA -0.012 62.056 62.300 -0.386 0.000 1.131 325 V CB -0.620 30.842 31.823 -0.601 0.000 1.298 325 V HN 0.647 nan 8.190 nan 0.000 0.498 326 Y N 2.511 122.782 120.300 -0.048 0.000 2.224 326 Y HA 0.110 4.661 4.550 0.002 0.000 0.289 326 Y C 1.384 177.283 175.900 -0.003 0.000 1.146 326 Y CA 1.472 59.584 58.100 0.020 0.000 1.182 326 Y CB 0.217 38.762 38.460 0.142 0.000 0.983 326 Y HN 0.652 nan 8.280 nan 0.000 0.524 327 A N -1.484 121.427 122.820 0.152 0.000 2.586 327 A HA 0.352 4.674 4.320 0.002 0.000 0.290 327 A C -0.097 177.509 177.584 0.036 0.000 1.086 327 A CA -0.381 51.687 52.037 0.053 0.000 0.665 327 A CB 0.185 19.229 19.000 0.074 0.000 1.279 327 A HN -0.019 nan 8.150 nan 0.000 0.423 328 D N 0.652 121.051 120.400 -0.001 0.000 2.221 328 D HA -0.111 4.530 4.640 0.002 0.000 0.204 328 D C 0.652 177.017 176.300 0.107 0.000 0.982 328 D CA 2.010 56.029 54.000 0.033 0.000 0.857 328 D CB 0.056 40.877 40.800 0.034 0.000 0.934 328 D HN 0.666 nan 8.370 nan 0.000 0.475 329 D N -1.630 118.877 120.400 0.179 0.000 2.427 329 D HA -0.062 4.580 4.640 0.002 0.000 0.224 329 D C -0.499 175.955 176.300 0.258 0.000 1.157 329 D CA -0.521 53.601 54.000 0.204 0.000 0.828 329 D CB -0.568 40.381 40.800 0.249 0.000 0.974 329 D HN 0.136 nan 8.370 nan 0.000 0.498 330 Y N 0.584 120.913 120.300 0.049 0.000 2.412 330 Y HA 0.342 4.893 4.550 0.002 0.000 0.339 330 Y C -1.492 174.443 175.900 0.059 0.000 1.151 330 Y CA -0.773 57.357 58.100 0.051 0.000 1.355 330 Y CB 0.543 39.036 38.460 0.054 0.000 1.120 330 Y HN -0.131 nan 8.280 nan 0.000 0.529 331 I N 5.539 126.016 120.570 -0.156 0.000 2.389 331 I HA 0.438 4.609 4.170 0.002 0.000 0.288 331 I C -0.544 175.475 176.117 -0.164 0.000 0.999 331 I CA -0.641 60.582 61.300 -0.128 0.000 1.129 331 I CB 1.566 39.482 38.000 -0.140 0.000 1.288 331 I HN 0.406 nan 8.210 nan 0.000 0.444 332 M N 5.894 125.464 119.600 -0.050 0.000 2.129 332 M HA 0.263 4.745 4.480 0.002 0.000 0.348 332 M C -0.643 175.655 176.300 -0.003 0.000 1.116 332 M CA -0.806 54.474 55.300 -0.034 0.000 1.022 332 M CB 1.228 33.888 32.600 0.101 0.000 1.599 332 M HN 0.521 nan 8.290 nan 0.000 0.449 333 D N 1.055 121.443 120.400 -0.019 0.000 2.506 333 D HA 0.104 4.745 4.640 0.002 0.000 0.272 333 D C 0.730 177.036 176.300 0.009 0.000 1.214 333 D CA -0.503 53.498 54.000 0.002 0.000 1.067 333 D CB 0.639 41.440 40.800 0.001 0.000 1.117 333 D HN 0.652 nan 8.370 nan 0.000 0.578 334 E N -0.779 119.428 120.200 0.011 0.000 2.058 334 E HA -0.252 4.099 4.350 0.002 0.000 0.194 334 E C 1.038 177.642 176.600 0.008 0.000 0.997 334 E CA 1.528 57.935 56.400 0.012 0.000 0.801 334 E CB 0.012 29.717 29.700 0.009 0.000 0.746 334 E HN 0.408 nan 8.360 nan 0.000 0.450 335 D N 0.227 120.629 120.400 0.002 0.000 2.104 335 D HA -0.181 4.460 4.640 0.002 0.000 0.194 335 D C 2.061 178.360 176.300 -0.001 0.000 0.994 335 D CA 1.199 55.199 54.000 -0.000 0.000 0.830 335 D CB -0.293 40.505 40.800 -0.003 0.000 0.959 335 D HN 0.352 nan 8.370 nan 0.000 0.452 336 Q N 0.301 120.096 119.800 -0.009 0.000 2.119 336 Q HA -0.052 4.289 4.340 0.002 0.000 0.201 336 Q C 2.316 178.322 176.000 0.010 0.000 0.972 336 Q CA 1.097 56.892 55.803 -0.013 0.000 0.847 336 Q CB -0.039 28.666 28.738 -0.053 0.000 0.903 336 Q HN 0.085 nan 8.270 nan 0.000 0.433 337 S N 1.047 116.759 115.700 0.021 0.000 2.359 337 S HA -0.163 4.308 4.470 0.002 0.000 0.224 337 S C 1.729 176.341 174.600 0.020 0.000 1.035 337 S CA 1.253 59.475 58.200 0.036 0.000 1.018 337 S CB -0.111 63.116 63.200 0.045 0.000 0.876 337 S HN 0.293 nan 8.310 nan 0.000 0.448 338 K N 0.914 121.321 120.400 0.012 0.000 2.032 338 K HA -0.036 4.285 4.320 0.002 0.000 0.209 338 K C 2.012 178.618 176.600 0.010 0.000 1.048 338 K CA 1.129 57.421 56.287 0.007 0.000 0.927 338 K CB -0.406 32.097 32.500 0.005 0.000 0.712 338 K HN 0.301 nan 8.250 nan 0.000 0.441 339 L N 0.186 121.417 121.223 0.013 0.000 2.141 339 L HA -0.132 4.210 4.340 0.002 0.000 0.209 339 L C 2.322 179.206 176.870 0.024 0.000 1.094 339 L CA 0.903 55.752 54.840 0.015 0.000 0.763 339 L CB -0.393 41.674 42.059 0.013 0.000 0.908 339 L HN 0.199 nan 8.230 nan 0.000 0.437 340 A N -0.501 122.338 122.820 0.031 0.000 2.218 340 A HA 0.279 4.600 4.320 0.002 0.000 0.209 340 A C 1.671 179.280 177.584 0.041 0.000 1.168 340 A CA 0.670 52.734 52.037 0.044 0.000 0.804 340 A CB -0.363 18.675 19.000 0.063 0.000 0.834 340 A HN 0.494 nan 8.150 nan 0.000 0.482 341 G N -0.983 107.832 108.800 0.026 0.000 2.198 341 G HA2 -0.213 3.748 3.960 0.002 0.000 0.257 341 G HA3 -0.213 3.748 3.960 0.002 0.000 0.257 341 G C 0.324 175.201 174.900 -0.037 0.000 1.042 341 G CA 0.473 45.584 45.100 0.019 0.000 0.791 341 G HN 0.575 nan 8.290 nan 0.000 0.502 342 L N -0.815 120.385 121.223 -0.039 0.000 3.014 342 L HA 0.344 4.685 4.340 0.002 0.000 0.263 342 L C 2.243 179.084 176.870 -0.047 0.000 1.207 342 L CA -0.410 54.381 54.840 -0.082 0.000 1.017 342 L CB 0.259 42.334 42.059 0.027 0.000 1.360 342 L HN 0.241 nan 8.230 nan 0.000 0.560 343 L N 0.446 121.644 121.223 -0.040 0.000 2.012 343 L HA -0.204 4.137 4.340 0.002 0.000 0.210 343 L C 1.952 178.807 176.870 -0.025 0.000 1.073 343 L CA 2.086 56.915 54.840 -0.018 0.000 0.748 343 L CB -0.221 41.830 42.059 -0.014 0.000 0.891 343 L HN 0.243 nan 8.230 nan 0.000 0.431 344 D N -0.860 119.509 120.400 -0.052 0.000 2.097 344 D HA -0.187 4.454 4.640 0.002 0.000 0.195 344 D C 2.124 178.401 176.300 -0.038 0.000 0.989 344 D CA 1.489 55.462 54.000 -0.046 0.000 0.827 344 D CB -0.347 40.419 40.800 -0.057 0.000 0.966 344 D HN 0.296 nan 8.370 nan 0.000 0.456 345 L N 1.264 122.448 121.223 -0.065 0.000 1.994 345 L HA -0.125 4.216 4.340 0.002 0.000 0.208 345 L C 1.479 178.374 176.870 0.041 0.000 1.071 345 L CA 1.759 56.592 54.840 -0.012 0.000 0.745 345 L CB -0.770 41.281 42.059 -0.014 0.000 0.892 345 L HN -0.122 nan 8.230 nan 0.000 0.431 346 N N 0.074 118.808 118.700 0.057 0.000 2.244 346 N HA -0.143 4.598 4.740 0.002 0.000 0.183 346 N C 1.606 177.138 175.510 0.037 0.000 1.016 346 N CA 1.016 54.115 53.050 0.081 0.000 0.866 346 N CB -0.555 38.003 38.487 0.119 0.000 0.980 346 N HN 0.407 nan 8.380 nan 0.000 0.430 347 N N 0.956 119.667 118.700 0.018 0.000 2.120 347 N HA -0.051 4.690 4.740 0.002 0.000 0.188 347 N C 1.567 177.077 175.510 0.001 0.000 1.024 347 N CA 1.167 54.220 53.050 0.006 0.000 0.852 347 N CB -0.383 38.103 38.487 -0.001 0.000 1.003 347 N HN 0.239 nan 8.380 nan 0.000 0.424 348 A N 0.880 123.702 122.820 0.003 0.000 1.930 348 A HA -0.041 4.280 4.320 0.002 0.000 0.217 348 A C 2.313 179.897 177.584 -0.000 0.000 1.175 348 A CA 0.838 52.874 52.037 -0.001 0.000 0.627 348 A CB -0.581 18.420 19.000 0.002 0.000 0.815 348 A HN 0.233 nan 8.150 nan 0.000 0.443 349 I N -0.466 120.111 120.570 0.012 0.000 2.252 349 I HA -0.239 3.932 4.170 0.002 0.000 0.245 349 I C 2.282 178.395 176.117 -0.007 0.000 1.102 349 I CA 0.992 62.295 61.300 0.005 0.000 1.385 349 I CB -0.322 37.680 38.000 0.004 0.000 1.064 349 I HN 0.268 nan 8.210 nan 0.000 0.414 350 L N 0.229 121.448 121.223 -0.007 0.000 2.127 350 L HA -0.257 4.085 4.340 0.002 0.000 0.211 350 L C 2.673 179.534 176.870 -0.014 0.000 1.089 350 L CA 1.287 56.121 54.840 -0.010 0.000 0.757 350 L CB -0.504 41.553 42.059 -0.003 0.000 0.899 350 L HN 0.378 nan 8.230 nan 0.000 0.434 351 Q N 0.214 120.002 119.800 -0.021 0.000 2.124 351 Q HA -0.212 4.129 4.340 0.002 0.000 0.202 351 Q C 2.363 178.323 176.000 -0.067 0.000 0.977 351 Q CA 1.387 57.167 55.803 -0.038 0.000 0.850 351 Q CB 0.014 28.730 28.738 -0.038 0.000 0.901 351 Q HN 0.516 nan 8.270 nan 0.000 0.429 352 L N -0.421 120.765 121.223 -0.061 0.000 2.056 352 L HA -0.179 4.162 4.340 0.002 0.000 0.207 352 L C 2.359 179.199 176.870 -0.049 0.000 1.078 352 L CA 0.667 55.442 54.840 -0.109 0.000 0.749 352 L CB -0.272 41.779 42.059 -0.013 0.000 0.901 352 L HN 0.123 nan 8.230 nan 0.000 0.433 353 V N 0.219 120.152 119.914 0.031 0.000 2.255 353 V HA -0.371 3.751 4.120 0.002 0.000 0.247 353 V C 2.541 178.661 176.094 0.044 0.000 1.051 353 V CA 2.241 64.583 62.300 0.071 0.000 1.018 353 V CB -0.626 31.209 31.823 0.020 0.000 0.641 353 V HN 0.490 nan 8.190 nan 0.000 0.445 354 K N 0.465 120.864 120.400 -0.002 0.000 2.063 354 K HA -0.305 4.016 4.320 0.002 0.000 0.208 354 K C 2.199 178.784 176.600 -0.026 0.000 1.048 354 K CA 2.190 58.470 56.287 -0.010 0.000 0.928 354 K CB -0.162 32.326 32.500 -0.021 0.000 0.713 354 K HN 0.349 nan 8.250 nan 0.000 0.442 355 K N -0.044 120.304 120.400 -0.087 0.000 2.002 355 K HA -0.176 4.145 4.320 0.002 0.000 0.209 355 K C 1.931 178.484 176.600 -0.078 0.000 1.048 355 K CA 1.781 57.981 56.287 -0.145 0.000 0.930 355 K CB -0.430 31.888 32.500 -0.303 0.000 0.714 355 K HN 0.186 nan 8.250 nan 0.000 0.438 356 Y N 1.211 121.517 120.300 0.009 0.000 2.242 356 Y HA -0.078 4.474 4.550 0.002 0.000 0.291 356 Y C 1.939 177.843 175.900 0.008 0.000 1.137 356 Y CA 1.207 59.318 58.100 0.020 0.000 1.181 356 Y CB -0.221 38.260 38.460 0.036 0.000 0.989 356 Y HN 0.081 nan 8.280 nan 0.000 0.527 357 K N -0.070 120.415 120.400 0.142 0.000 2.032 357 K HA -0.195 4.127 4.320 0.002 0.000 0.209 357 K C 2.345 178.978 176.600 0.054 0.000 1.048 357 K CA 1.910 58.238 56.287 0.068 0.000 0.927 357 K CB -0.435 32.085 32.500 0.033 0.000 0.712 357 K HN 0.377 nan 8.250 nan 0.000 0.441 358 S N 0.845 116.570 115.700 0.041 0.000 2.399 358 S HA -0.127 4.344 4.470 0.002 0.000 0.231 358 S C 1.875 176.498 174.600 0.038 0.000 1.022 358 S CA 1.103 59.319 58.200 0.027 0.000 0.983 358 S CB -0.238 62.966 63.200 0.007 0.000 0.803 358 S HN 0.212 nan 8.310 nan 0.000 0.480 359 M N 0.814 120.453 119.600 0.065 0.000 2.561 359 M HA 0.270 4.751 4.480 0.002 0.000 0.238 359 M C -0.112 176.230 176.300 0.071 0.000 1.131 359 M CA 0.175 55.515 55.300 0.067 0.000 1.046 359 M CB -0.257 32.406 32.600 0.106 0.000 1.532 359 M HN 0.124 nan 8.290 nan 0.000 0.497 360 K N 1.280 121.729 120.400 0.081 0.000 3.257 360 K HA -0.166 4.155 4.320 0.002 0.000 0.270 360 K C -0.493 176.170 176.600 0.106 0.000 0.984 360 K CA -0.055 56.281 56.287 0.082 0.000 0.739 360 K CB -2.094 30.453 32.500 0.079 0.000 1.351 360 K HN 0.259 nan 8.250 nan 0.000 0.463 361 L N 1.855 123.154 121.223 0.126 0.000 2.601 361 L HA -0.068 4.273 4.340 0.002 0.000 0.277 361 L C 0.536 177.502 176.870 0.159 0.000 1.219 361 L CA 1.158 56.073 54.840 0.124 0.000 0.915 361 L CB 0.313 42.406 42.059 0.057 0.000 1.160 361 L HN 0.154 nan 8.230 nan 0.000 0.494 362 E N 3.813 124.119 120.200 0.178 0.000 2.250 362 E HA 0.162 4.514 4.350 0.002 0.000 0.269 362 E C 0.392 177.097 176.600 0.176 0.000 1.018 362 E CA -0.649 55.873 56.400 0.204 0.000 0.873 362 E CB 1.263 31.105 29.700 0.235 0.000 1.134 362 E HN 0.543 nan 8.360 nan 0.000 0.403 363 K N 1.128 121.623 120.400 0.158 0.000 2.103 363 K HA -0.236 4.085 4.320 0.002 0.000 0.207 363 K C 1.312 177.876 176.600 -0.061 0.000 1.048 363 K CA 1.587 57.868 56.287 -0.010 0.000 0.930 363 K CB 0.134 32.645 32.500 0.019 0.000 0.716 363 K HN 0.383 nan 8.250 nan 0.000 0.444 364 E N 0.718 120.861 120.200 -0.096 0.000 2.097 364 E HA -0.204 4.147 4.350 0.002 0.000 0.196 364 E C 1.759 178.154 176.600 -0.341 0.000 1.000 364 E CA 1.787 58.007 56.400 -0.301 0.000 0.804 364 E CB 0.025 29.372 29.700 -0.588 0.000 0.740 364 E HN 0.405 nan 8.360 nan 0.000 0.454 365 E N -0.551 119.522 120.200 -0.212 0.000 2.072 365 E HA -0.132 4.220 4.350 0.002 0.000 0.190 365 E C 1.862 178.404 176.600 -0.098 0.000 0.982 365 E CA 0.693 57.022 56.400 -0.117 0.000 0.803 365 E CB -0.225 29.489 29.700 0.023 0.000 0.755 365 E HN 0.234 nan 8.360 nan 0.000 0.453 366 F N 2.191 121.988 119.950 -0.255 0.000 2.065 366 F HA -0.254 4.274 4.527 0.002 0.000 0.298 366 F C 2.220 177.854 175.800 -0.276 0.000 1.112 366 F CA 1.762 59.558 58.000 -0.340 0.000 1.212 366 F CB -0.640 37.995 39.000 -0.608 0.000 0.975 366 F HN -0.080 nan 8.300 nan 0.000 0.476 367 V N -2.115 117.436 119.914 -0.605 0.000 2.515 367 V HA -0.182 3.939 4.120 0.002 0.000 0.250 367 V C 1.992 177.896 176.094 -0.317 0.000 1.058 367 V CA 2.287 64.216 62.300 -0.618 0.000 1.064 367 V CB -1.714 29.920 31.823 -0.316 0.000 0.675 367 V HN 0.466 nan 8.190 nan 0.000 0.461 368 T N 1.067 115.483 114.554 -0.229 0.000 2.812 368 T HA 0.102 4.453 4.350 0.002 0.000 0.264 368 T C 1.908 176.554 174.700 -0.089 0.000 1.042 368 T CA 1.798 63.827 62.100 -0.119 0.000 1.140 368 T CB -0.329 68.477 68.868 -0.103 0.000 0.870 368 T HN 0.413 nan 8.240 nan 0.000 0.445 369 L N 0.426 121.575 121.223 -0.124 0.000 2.141 369 L HA -0.028 4.313 4.340 0.002 0.000 0.209 369 L C 2.717 179.534 176.870 -0.088 0.000 1.094 369 L CA 1.148 55.946 54.840 -0.070 0.000 0.763 369 L CB -0.396 41.640 42.059 -0.038 0.000 0.908 369 L HN 0.182 nan 8.230 nan 0.000 0.437 370 K N 0.079 120.346 120.400 -0.222 0.000 2.032 370 K HA -0.193 4.128 4.320 0.002 0.000 0.209 370 K C 2.216 178.863 176.600 0.078 0.000 1.048 370 K CA 1.534 57.710 56.287 -0.184 0.000 0.927 370 K CB -0.196 32.008 32.500 -0.494 0.000 0.712 370 K HN 0.297 nan 8.250 nan 0.000 0.441 371 A N 1.310 124.208 122.820 0.131 0.000 1.902 371 A HA -0.144 4.177 4.320 0.002 0.000 0.217 371 A C 2.077 179.702 177.584 0.069 0.000 1.181 371 A CA 1.269 53.389 52.037 0.140 0.000 0.623 371 A CB -0.547 18.480 19.000 0.045 0.000 0.818 371 A HN 0.209 nan 8.150 nan 0.000 0.443 372 I N -0.161 120.434 120.570 0.041 0.000 2.208 372 I HA -0.304 3.868 4.170 0.002 0.000 0.245 372 I C 2.956 179.099 176.117 0.042 0.000 1.097 372 I CA 1.056 62.378 61.300 0.038 0.000 1.363 372 I CB -0.327 37.688 38.000 0.025 0.000 1.051 372 I HN 0.366 nan 8.210 nan 0.000 0.413 373 A N 0.642 123.488 122.820 0.042 0.000 1.933 373 A HA -0.226 4.095 4.320 0.002 0.000 0.218 373 A C 2.252 179.877 177.584 0.068 0.000 1.175 373 A CA 1.575 53.638 52.037 0.044 0.000 0.628 373 A CB -0.769 18.250 19.000 0.032 0.000 0.814 373 A HN 0.388 nan 8.150 nan 0.000 0.444 374 L N -0.240 121.045 121.223 0.104 0.000 2.017 374 L HA -0.077 4.264 4.340 0.002 0.000 0.208 374 L C 2.661 179.601 176.870 0.117 0.000 1.073 374 L CA 2.377 57.292 54.840 0.126 0.000 0.745 374 L CB -0.769 41.368 42.059 0.130 0.000 0.894 374 L HN 0.324 nan 8.230 nan 0.000 0.432 375 A N -0.933 121.944 122.820 0.095 0.000 1.969 375 A HA -0.168 4.153 4.320 0.002 0.000 0.218 375 A C 1.824 179.450 177.584 0.070 0.000 1.169 375 A CA 1.531 53.625 52.037 0.095 0.000 0.635 375 A CB -0.705 18.341 19.000 0.077 0.000 0.810 375 A HN 0.574 nan 8.150 nan 0.000 0.445 376 N N -0.186 118.546 118.700 0.053 0.000 2.376 376 N HA 0.046 4.787 4.740 0.002 0.000 0.249 376 N C 0.929 176.457 175.510 0.030 0.000 1.140 376 N CA 0.657 53.726 53.050 0.032 0.000 0.870 376 N CB -0.047 38.448 38.487 0.013 0.000 1.124 376 N HN 0.330 nan 8.380 nan 0.000 0.505 377 S N -1.231 114.497 115.700 0.047 0.000 2.593 377 S HA 0.043 4.515 4.470 0.002 0.000 0.217 377 S C 0.120 174.736 174.600 0.027 0.000 0.966 377 S CA -0.132 58.093 58.200 0.042 0.000 0.914 377 S CB 0.057 63.301 63.200 0.072 0.000 0.776 377 S HN 0.252 nan 8.310 nan 0.000 0.523 378 D N 1.314 121.726 120.400 0.020 0.000 2.870 378 D HA -0.141 4.500 4.640 0.002 0.000 0.228 378 D C -0.112 176.181 176.300 -0.012 0.000 1.147 378 D CA 0.999 54.999 54.000 0.000 0.000 0.757 378 D CB -1.849 38.945 40.800 -0.009 0.000 1.091 378 D HN 0.554 nan 8.370 nan 0.000 0.429 379 S N -0.725 114.980 115.700 0.008 0.000 2.552 379 S HA 0.084 4.555 4.470 0.002 0.000 0.289 379 S C 1.634 176.178 174.600 -0.094 0.000 1.304 379 S CA -0.037 58.158 58.200 -0.008 0.000 1.063 379 S CB 0.580 63.817 63.200 0.061 0.000 0.848 379 S HN 0.225 nan 8.310 nan 0.000 0.499 380 M N 3.980 123.424 119.600 -0.260 0.000 2.630 380 M HA 0.018 4.499 4.480 0.002 0.000 0.254 380 M C 0.453 176.525 176.300 -0.380 0.000 1.092 380 M CA 0.755 55.829 55.300 -0.376 0.000 1.087 380 M CB -0.088 32.206 32.600 -0.511 0.000 1.453 380 M HN 0.670 nan 8.290 nan 0.000 0.509 381 H N -0.593 118.486 119.070 0.014 0.000 2.528 381 H HA 0.281 4.838 4.556 0.002 0.000 0.282 381 H C 0.009 175.340 175.328 0.006 0.000 1.097 381 H CA -0.343 55.711 56.048 0.010 0.000 1.121 381 H CB 0.396 30.166 29.762 0.013 0.000 1.590 381 H HN 0.116 nan 8.280 nan 0.000 0.553 382 I N 1.877 122.490 120.570 0.072 0.000 2.618 382 I HA -0.074 4.098 4.170 0.002 0.000 0.284 382 I C 1.456 177.591 176.117 0.030 0.000 1.146 382 I CA 0.517 61.843 61.300 0.044 0.000 1.425 382 I CB 0.829 38.843 38.000 0.022 0.000 1.383 382 I HN 0.274 nan 8.210 nan 0.000 0.562 383 E N 3.144 123.355 120.200 0.018 0.000 2.021 383 E HA -0.126 4.225 4.350 0.002 0.000 0.189 383 E C 0.150 176.749 176.600 -0.002 0.000 0.980 383 E CA 0.869 57.273 56.400 0.006 0.000 0.803 383 E CB 0.192 29.889 29.700 -0.005 0.000 0.766 383 E HN 0.513 nan 8.360 nan 0.000 0.449 384 D N 0.663 121.056 120.400 -0.011 0.000 2.518 384 D HA 0.071 4.712 4.640 0.002 0.000 0.230 384 D C 0.761 177.055 176.300 -0.009 0.000 1.138 384 D CA -0.141 53.850 54.000 -0.014 0.000 0.964 384 D CB 0.996 41.781 40.800 -0.025 0.000 1.011 384 D HN -0.161 nan 8.370 nan 0.000 0.517 385 V N 3.115 123.028 119.914 -0.003 0.000 2.380 385 V HA -0.292 3.829 4.120 0.002 0.000 0.251 385 V C 1.968 178.063 176.094 0.002 0.000 1.063 385 V CA 1.816 64.117 62.300 0.001 0.000 1.055 385 V CB -0.351 31.473 31.823 0.002 0.000 0.657 385 V HN 0.439 nan 8.190 nan 0.000 0.455 386 E N 0.932 121.132 120.200 -0.001 0.000 2.058 386 E HA -0.188 4.163 4.350 0.002 0.000 0.194 386 E C 2.279 178.879 176.600 -0.001 0.000 0.997 386 E CA 1.613 58.013 56.400 0.000 0.000 0.801 386 E CB -0.645 29.053 29.700 -0.003 0.000 0.746 386 E HN 0.595 nan 8.360 nan 0.000 0.450 387 A N 0.661 123.476 122.820 -0.008 0.000 1.930 387 A HA -0.131 4.191 4.320 0.002 0.000 0.217 387 A C 2.495 180.077 177.584 -0.004 0.000 1.175 387 A CA 1.283 53.313 52.037 -0.012 0.000 0.627 387 A CB -0.666 18.317 19.000 -0.028 0.000 0.815 387 A HN 0.148 nan 8.150 nan 0.000 0.443 388 V N -0.126 119.788 119.914 0.000 0.000 2.358 388 V HA -0.274 3.847 4.120 0.002 0.000 0.246 388 V C 2.735 178.845 176.094 0.027 0.000 1.047 388 V CA 2.315 64.624 62.300 0.016 0.000 1.035 388 V CB -0.754 31.080 31.823 0.019 0.000 0.658 388 V HN 0.713 nan 8.190 nan 0.000 0.452 389 Q N 0.924 120.737 119.800 0.021 0.000 2.096 389 Q HA -0.262 4.079 4.340 0.002 0.000 0.204 389 Q C 2.081 178.101 176.000 0.033 0.000 0.982 389 Q CA 2.272 58.092 55.803 0.028 0.000 0.850 389 Q CB -0.392 28.359 28.738 0.022 0.000 0.901 389 Q HN 0.559 nan 8.270 nan 0.000 0.422 390 K N -0.417 119.997 120.400 0.023 0.000 2.057 390 K HA -0.125 4.196 4.320 0.002 0.000 0.207 390 K C 1.829 178.447 176.600 0.029 0.000 1.049 390 K CA 1.267 57.567 56.287 0.021 0.000 0.931 390 K CB -0.637 31.869 32.500 0.009 0.000 0.714 390 K HN 0.324 nan 8.250 nan 0.000 0.440 391 L N 1.254 122.496 121.223 0.031 0.000 2.042 391 L HA -0.201 4.140 4.340 0.002 0.000 0.210 391 L C 2.046 178.949 176.870 0.055 0.000 1.076 391 L CA 1.785 56.651 54.840 0.043 0.000 0.749 391 L CB -0.595 41.498 42.059 0.058 0.000 0.893 391 L HN 0.333 nan 8.230 nan 0.000 0.432 392 Q N -0.738 119.097 119.800 0.059 0.000 2.061 392 Q HA -0.284 4.057 4.340 0.002 0.000 0.204 392 Q C 1.991 178.054 176.000 0.105 0.000 0.984 392 Q CA 2.092 57.938 55.803 0.072 0.000 0.846 392 Q CB -0.328 28.445 28.738 0.058 0.000 0.902 392 Q HN 0.630 nan 8.270 nan 0.000 0.421 393 D N -0.301 120.155 120.400 0.092 0.000 2.117 393 D HA -0.123 4.518 4.640 0.002 0.000 0.198 393 D C 1.784 178.121 176.300 0.063 0.000 0.982 393 D CA 0.675 54.733 54.000 0.098 0.000 0.828 393 D CB 0.146 40.981 40.800 0.058 0.000 0.967 393 D HN -0.018 nan 8.370 nan 0.000 0.464 394 V N 0.378 120.319 119.914 0.045 0.000 2.287 394 V HA -0.248 3.874 4.120 0.002 0.000 0.248 394 V C 2.499 178.618 176.094 0.043 0.000 1.053 394 V CA 1.432 63.750 62.300 0.029 0.000 1.027 394 V CB -0.425 31.410 31.823 0.019 0.000 0.646 394 V HN 0.326 nan 8.190 nan 0.000 0.447 395 L N -1.073 120.189 121.223 0.065 0.000 2.072 395 L HA -0.142 4.199 4.340 0.002 0.000 0.205 395 L C 2.524 179.468 176.870 0.124 0.000 1.079 395 L CA 1.828 56.711 54.840 0.072 0.000 0.752 395 L CB -0.878 41.218 42.059 0.060 0.000 0.906 395 L HN 0.469 nan 8.230 nan 0.000 0.436 396 H N 0.334 119.419 119.070 0.026 0.000 2.352 396 H HA -0.246 4.312 4.556 0.002 0.000 0.299 396 H C 2.245 177.596 175.328 0.038 0.000 1.097 396 H CA 1.868 57.935 56.048 0.032 0.000 1.311 396 H CB 0.317 30.097 29.762 0.029 0.000 1.377 396 H HN 0.374 nan 8.280 nan 0.000 0.504 397 E N 0.296 120.462 120.200 -0.057 0.000 2.085 397 E HA -0.185 4.166 4.350 0.002 0.000 0.194 397 E C 2.344 178.942 176.600 -0.003 0.000 0.994 397 E CA 0.955 57.296 56.400 -0.099 0.000 0.801 397 E CB -0.153 29.508 29.700 -0.065 0.000 0.743 397 E HN 0.573 nan 8.360 nan 0.000 0.453 398 A N 1.043 123.887 122.820 0.039 0.000 1.902 398 A HA -0.177 4.144 4.320 0.002 0.000 0.217 398 A C 2.144 179.796 177.584 0.114 0.000 1.181 398 A CA 1.363 53.440 52.037 0.067 0.000 0.623 398 A CB -0.685 18.346 19.000 0.051 0.000 0.818 398 A HN 0.391 nan 8.150 nan 0.000 0.443 399 L N -0.270 121.026 121.223 0.122 0.000 2.017 399 L HA -0.217 4.125 4.340 0.002 0.000 0.208 399 L C 2.510 179.495 176.870 0.192 0.000 1.073 399 L CA 2.659 57.599 54.840 0.168 0.000 0.745 399 L CB -0.772 41.390 42.059 0.173 0.000 0.894 399 L HN 0.591 nan 8.230 nan 0.000 0.432 400 Q N -0.743 119.135 119.800 0.130 0.000 2.030 400 Q HA -0.262 4.079 4.340 0.002 0.000 0.204 400 Q C 1.856 177.901 176.000 0.076 0.000 0.986 400 Q CA 2.270 58.118 55.803 0.075 0.000 0.843 400 Q CB -0.117 28.597 28.738 -0.040 0.000 0.904 400 Q HN 0.570 nan 8.270 nan 0.000 0.420 401 D N -0.682 119.759 120.400 0.069 0.000 2.123 401 D HA -0.194 4.447 4.640 0.002 0.000 0.196 401 D C 1.599 177.956 176.300 0.096 0.000 0.992 401 D CA 1.168 55.208 54.000 0.066 0.000 0.833 401 D CB -0.501 40.336 40.800 0.061 0.000 0.954 401 D HN 0.356 nan 8.370 nan 0.000 0.455 402 Y N 1.872 122.198 120.300 0.043 0.000 2.145 402 Y HA -0.197 4.355 4.550 0.002 0.000 0.286 402 Y C 2.081 178.032 175.900 0.086 0.000 1.145 402 Y CA 1.587 59.722 58.100 0.059 0.000 1.148 402 Y CB 0.054 38.554 38.460 0.068 0.000 0.981 402 Y HN -0.133 nan 8.280 nan 0.000 0.507 403 E N 0.113 120.389 120.200 0.128 0.000 2.150 403 E HA -0.141 4.210 4.350 0.002 0.000 0.193 403 E C 2.349 178.957 176.600 0.014 0.000 0.985 403 E CA 0.979 57.430 56.400 0.085 0.000 0.814 403 E CB -0.573 29.223 29.700 0.160 0.000 0.752 403 E HN 0.584 nan 8.360 nan 0.000 0.466 404 A N 0.956 123.780 122.820 0.006 0.000 1.969 404 A HA -0.012 4.309 4.320 0.002 0.000 0.218 404 A C 2.402 179.956 177.584 -0.050 0.000 1.169 404 A CA 1.697 53.730 52.037 -0.007 0.000 0.635 404 A CB -0.686 18.315 19.000 0.002 0.000 0.810 404 A HN 0.322 nan 8.150 nan 0.000 0.445 405 G N -1.443 107.297 108.800 -0.101 0.000 2.426 405 G HA2 -0.022 3.939 3.960 0.002 0.000 0.214 405 G HA3 -0.022 3.939 3.960 0.002 0.000 0.214 405 G C 1.596 176.369 174.900 -0.211 0.000 1.156 405 G CA 1.072 46.093 45.100 -0.132 0.000 0.802 405 G HN 0.522 nan 8.290 nan 0.000 0.534 406 Q N -0.388 119.197 119.800 -0.358 0.000 2.339 406 Q HA 0.083 4.424 4.340 0.002 0.000 0.205 406 Q C 0.555 176.245 176.000 -0.516 0.000 0.925 406 Q CA 0.602 56.111 55.803 -0.491 0.000 0.898 406 Q CB 0.187 28.428 28.738 -0.830 0.000 1.013 406 Q HN 0.481 nan 8.270 nan 0.000 0.504 407 H N -0.071 118.911 119.070 -0.147 0.000 2.471 407 H HA 0.249 4.806 4.556 0.002 0.000 0.234 407 H C 0.211 175.517 175.328 -0.038 0.000 1.388 407 H CA -0.094 55.916 56.048 -0.064 0.000 1.198 407 H CB 0.305 30.050 29.762 -0.029 0.000 1.714 407 H HN 0.299 nan 8.280 nan 0.000 0.536 408 M N 0.316 119.925 119.600 0.015 0.000 2.358 408 M HA -0.131 4.350 4.480 0.002 0.000 0.264 408 M C 2.266 178.586 176.300 0.034 0.000 1.064 408 M CA 1.284 56.593 55.300 0.015 0.000 1.093 408 M CB 0.086 32.678 32.600 -0.013 0.000 1.401 408 M HN 0.311 nan 8.290 nan 0.000 0.440 409 E N 0.302 120.534 120.200 0.053 0.000 2.347 409 E HA -0.162 4.189 4.350 0.002 0.000 0.196 409 E C -0.181 176.453 176.600 0.057 0.000 1.008 409 E CA 1.173 57.605 56.400 0.053 0.000 0.852 409 E CB -0.172 29.565 29.700 0.062 0.000 0.783 409 E HN 0.306 nan 8.360 nan 0.000 0.505 410 D N 0.992 121.436 120.400 0.073 0.000 2.363 410 D HA 0.180 4.821 4.640 0.002 0.000 0.258 410 D C -2.037 174.293 176.300 0.050 0.000 1.259 410 D CA -2.326 51.705 54.000 0.052 0.000 0.921 410 D CB 1.575 42.398 40.800 0.039 0.000 1.201 410 D HN -0.169 nan 8.370 nan 0.000 0.524 411 P HA -0.019 nan 4.420 nan 0.000 0.239 411 P C 0.661 177.985 177.300 0.040 0.000 1.184 411 P CA 0.326 63.448 63.100 0.038 0.000 0.760 411 P CB 0.341 32.058 31.700 0.028 0.000 0.884 412 R N -0.792 119.730 120.500 0.036 0.000 2.468 412 R HA 0.227 4.568 4.340 0.002 0.000 0.280 412 R C 2.194 178.517 176.300 0.038 0.000 0.963 412 R CA -0.271 55.851 56.100 0.037 0.000 1.083 412 R CB -0.044 30.273 30.300 0.028 0.000 1.200 412 R HN 0.038 nan 8.270 nan 0.000 0.541 413 R N 1.022 121.543 120.500 0.035 0.000 2.081 413 R HA -0.089 4.253 4.340 0.002 0.000 0.235 413 R C 1.950 178.281 176.300 0.051 0.000 1.131 413 R CA 1.618 57.729 56.100 0.018 0.000 0.960 413 R CB -0.082 30.196 30.300 -0.035 0.000 0.856 413 R HN 0.196 nan 8.270 nan 0.000 0.436 414 A N 0.253 123.122 122.820 0.081 0.000 1.883 414 A HA -0.127 4.194 4.320 0.002 0.000 0.217 414 A C 2.346 179.987 177.584 0.095 0.000 1.186 414 A CA 1.883 53.988 52.037 0.113 0.000 0.624 414 A CB -1.376 17.710 19.000 0.142 0.000 0.822 414 A HN 0.578 nan 8.150 nan 0.000 0.444 415 G N -0.468 108.379 108.800 0.079 0.000 2.422 415 G HA2 -0.234 3.727 3.960 0.002 0.000 0.218 415 G HA3 -0.234 3.727 3.960 0.002 0.000 0.218 415 G C 1.657 176.581 174.900 0.039 0.000 1.146 415 G CA 1.108 46.241 45.100 0.055 0.000 0.769 415 G HN 0.604 nan 8.290 nan 0.000 0.547 416 K N -0.432 119.992 120.400 0.040 0.000 2.097 416 K HA 0.009 4.330 4.320 0.002 0.000 0.206 416 K C 2.627 179.259 176.600 0.053 0.000 1.049 416 K CA 1.063 57.369 56.287 0.033 0.000 0.933 416 K CB -0.204 32.312 32.500 0.025 0.000 0.717 416 K HN 0.185 nan 8.250 nan 0.000 0.442 417 M N 0.793 120.441 119.600 0.079 0.000 2.086 417 M HA -0.122 4.359 4.480 0.002 0.000 0.261 417 M C 2.237 178.597 176.300 0.100 0.000 1.067 417 M CA 1.565 56.940 55.300 0.124 0.000 1.116 417 M CB -0.846 31.828 32.600 0.122 0.000 1.348 417 M HN 0.153 nan 8.290 nan 0.000 0.407 418 L N -0.787 120.469 121.223 0.055 0.000 2.131 418 L HA -0.176 4.165 4.340 0.002 0.000 0.210 418 L C 2.372 179.249 176.870 0.012 0.000 1.092 418 L CA 0.944 55.794 54.840 0.016 0.000 0.759 418 L CB -0.553 41.485 42.059 -0.036 0.000 0.903 418 L HN 0.304 nan 8.230 nan 0.000 0.435 419 M N -0.525 119.082 119.600 0.013 0.000 2.632 419 M HA -0.095 4.387 4.480 0.002 0.000 0.256 419 M C 2.001 178.293 176.300 -0.014 0.000 1.080 419 M CA 1.420 56.718 55.300 -0.002 0.000 1.084 419 M CB -0.410 32.188 32.600 -0.004 0.000 1.439 419 M HN 0.381 nan 8.290 nan 0.000 0.509 420 T N -2.339 112.216 114.554 0.001 0.000 3.081 420 T HA 0.102 4.453 4.350 0.002 0.000 0.255 420 T C 1.571 176.271 174.700 0.001 0.000 1.113 420 T CA 0.238 62.312 62.100 -0.044 0.000 1.082 420 T CB -0.267 68.552 68.868 -0.081 0.000 0.939 420 T HN 0.349 nan 8.240 nan 0.000 0.506 421 L N 0.836 122.077 121.223 0.030 0.000 2.093 421 L HA 0.064 4.405 4.340 0.002 0.000 0.208 421 L C -0.381 176.492 176.870 0.006 0.000 1.085 421 L CA 1.053 55.912 54.840 0.032 0.000 0.755 421 L CB -1.557 40.516 42.059 0.023 0.000 0.904 421 L HN 0.220 nan 8.230 nan 0.000 0.435 422 P HA -0.218 nan 4.420 nan 0.000 0.216 422 P C 1.784 179.073 177.300 -0.019 0.000 1.153 422 P CA 1.211 64.302 63.100 -0.015 0.000 0.858 422 P CB 0.064 31.752 31.700 -0.020 0.000 0.789 423 L N -1.052 120.153 121.223 -0.030 0.000 2.093 423 L HA -0.092 4.249 4.340 0.002 0.000 0.208 423 L C 2.100 178.959 176.870 -0.019 0.000 1.085 423 L CA 1.538 56.357 54.840 -0.035 0.000 0.755 423 L CB -1.451 40.568 42.059 -0.066 0.000 0.904 423 L HN -0.135 nan 8.230 nan 0.000 0.435 424 L N -0.271 120.951 121.223 -0.001 0.000 2.046 424 L HA -0.197 4.145 4.340 0.002 0.000 0.208 424 L C 2.719 179.589 176.870 -0.000 0.000 1.077 424 L CA 2.009 56.863 54.840 0.023 0.000 0.747 424 L CB -0.700 41.399 42.059 0.066 0.000 0.896 424 L HN 0.327 nan 8.230 nan 0.000 0.432 425 R N -0.371 120.125 120.500 -0.007 0.000 2.073 425 R HA -0.216 4.125 4.340 0.002 0.000 0.234 425 R C 2.426 178.711 176.300 -0.024 0.000 1.134 425 R CA 2.129 58.216 56.100 -0.021 0.000 0.952 425 R CB -0.743 29.546 30.300 -0.018 0.000 0.850 425 R HN 0.664 nan 8.270 nan 0.000 0.433 426 Q N -0.721 119.069 119.800 -0.017 0.000 2.061 426 Q HA -0.159 4.183 4.340 0.002 0.000 0.204 426 Q C 1.424 177.419 176.000 -0.008 0.000 0.984 426 Q CA 2.396 58.191 55.803 -0.014 0.000 0.846 426 Q CB -0.119 28.611 28.738 -0.014 0.000 0.902 426 Q HN 0.458 nan 8.270 nan 0.000 0.421 427 T N 0.060 114.611 114.554 -0.006 0.000 2.821 427 T HA -0.141 4.211 4.350 0.002 0.000 0.267 427 T C 1.906 176.609 174.700 0.005 0.000 1.046 427 T CA 1.287 63.391 62.100 0.006 0.000 1.139 427 T CB -0.341 68.534 68.868 0.010 0.000 0.871 427 T HN 0.344 nan 8.240 nan 0.000 0.454 428 S N 0.872 116.556 115.700 -0.026 0.000 2.368 428 S HA -0.168 4.303 4.470 0.002 0.000 0.225 428 S C 2.187 176.745 174.600 -0.070 0.000 1.030 428 S CA 1.948 60.103 58.200 -0.076 0.000 0.999 428 S CB -0.859 62.265 63.200 -0.127 0.000 0.844 428 S HN 0.514 nan 8.310 nan 0.000 0.459 429 T N 1.734 116.261 114.554 -0.045 0.000 2.746 429 T HA -0.091 4.261 4.350 0.002 0.000 0.267 429 T C 1.834 176.546 174.700 0.020 0.000 1.039 429 T CA 1.671 63.755 62.100 -0.026 0.000 1.142 429 T CB -0.332 68.524 68.868 -0.020 0.000 0.866 429 T HN 0.522 nan 8.240 nan 0.000 0.444 430 K N 0.991 121.411 120.400 0.034 0.000 2.026 430 K HA -0.056 4.265 4.320 0.002 0.000 0.208 430 K C 2.512 179.195 176.600 0.139 0.000 1.048 430 K CA 1.286 57.614 56.287 0.068 0.000 0.929 430 K CB -0.333 32.194 32.500 0.045 0.000 0.713 430 K HN 0.277 nan 8.250 nan 0.000 0.439 431 A N 0.542 123.452 122.820 0.151 0.000 1.877 431 A HA -0.111 4.211 4.320 0.002 0.000 0.216 431 A C 2.256 180.065 177.584 0.376 0.000 1.186 431 A CA 1.661 53.881 52.037 0.305 0.000 0.620 431 A CB -0.717 18.415 19.000 0.221 0.000 0.822 431 A HN 0.177 nan 8.150 nan 0.000 0.443 432 V N 0.021 120.029 119.914 0.158 0.000 2.287 432 V HA -0.358 3.763 4.120 0.002 0.000 0.248 432 V C 2.692 178.929 176.094 0.238 0.000 1.053 432 V CA 2.435 64.823 62.300 0.147 0.000 1.027 432 V CB -0.978 30.832 31.823 -0.021 0.000 0.646 432 V HN 0.662 nan 8.190 nan 0.000 0.447 433 Q N -1.052 118.854 119.800 0.176 0.000 2.084 433 Q HA -0.260 4.081 4.340 0.002 0.000 0.202 433 Q C 2.246 178.380 176.000 0.224 0.000 0.978 433 Q CA 2.091 58.000 55.803 0.176 0.000 0.844 433 Q CB -0.297 28.509 28.738 0.114 0.000 0.898 433 Q HN 0.786 nan 8.270 nan 0.000 0.426 434 H N -0.224 118.923 119.070 0.129 0.000 2.321 434 H HA -0.132 4.425 4.556 0.002 0.000 0.300 434 H C 1.422 176.731 175.328 -0.031 0.000 1.087 434 H CA 1.774 57.829 56.048 0.013 0.000 1.319 434 H CB -0.166 29.553 29.762 -0.071 0.000 1.379 434 H HN 0.171 nan 8.280 nan 0.000 0.501 435 F N -1.317 118.736 119.950 0.172 0.000 2.293 435 F HA -0.106 4.422 4.527 0.002 0.000 0.300 435 F C 2.133 178.015 175.800 0.137 0.000 1.086 435 F CA 0.919 59.018 58.000 0.166 0.000 1.375 435 F CB -0.538 38.686 39.000 0.374 0.000 1.045 435 F HN 0.216 nan 8.300 nan 0.000 0.516 436 Y N 1.307 121.712 120.300 0.176 0.000 2.181 436 Y HA -0.251 4.300 4.550 0.002 0.000 0.288 436 Y C 2.250 178.163 175.900 0.021 0.000 1.146 436 Y CA 1.594 59.749 58.100 0.091 0.000 1.164 436 Y CB -0.552 37.956 38.460 0.080 0.000 0.982 436 Y HN -0.064 nan 8.280 nan 0.000 0.515 437 N N 0.494 119.221 118.700 0.046 0.000 2.104 437 N HA -0.205 4.536 4.740 0.002 0.000 0.190 437 N C 1.957 177.365 175.510 -0.170 0.000 1.024 437 N CA 1.946 54.950 53.050 -0.076 0.000 0.853 437 N CB -0.536 37.900 38.487 -0.085 0.000 1.008 437 N HN 0.432 nan 8.380 nan 0.000 0.424 438 I N 1.271 121.703 120.570 -0.231 0.000 2.208 438 I HA -0.261 3.910 4.170 0.002 0.000 0.245 438 I C 2.521 178.580 176.117 -0.096 0.000 1.097 438 I CA 1.076 62.260 61.300 -0.193 0.000 1.363 438 I CB -0.209 37.645 38.000 -0.244 0.000 1.051 438 I HN 0.135 nan 8.210 nan 0.000 0.413 439 K N 1.577 121.929 120.400 -0.080 0.000 2.032 439 K HA -0.189 4.133 4.320 0.002 0.000 0.209 439 K C 2.083 178.569 176.600 -0.189 0.000 1.048 439 K CA 1.709 57.926 56.287 -0.117 0.000 0.927 439 K CB -0.311 32.084 32.500 -0.174 0.000 0.712 439 K HN 0.336 nan 8.250 nan 0.000 0.441 440 L N 0.612 121.674 121.223 -0.269 0.000 2.141 440 L HA -0.110 4.231 4.340 0.002 0.000 0.209 440 L C 2.589 179.388 176.870 -0.118 0.000 1.094 440 L CA 1.192 55.905 54.840 -0.211 0.000 0.763 440 L CB -0.351 41.588 42.059 -0.200 0.000 0.908 440 L HN 0.347 nan 8.230 nan 0.000 0.437 441 E N 0.252 120.389 120.200 -0.105 0.000 2.274 441 E HA -0.128 4.224 4.350 0.002 0.000 0.194 441 E C 1.522 178.087 176.600 -0.060 0.000 0.996 441 E CA 0.667 57.022 56.400 -0.074 0.000 0.840 441 E CB 0.097 29.750 29.700 -0.078 0.000 0.772 441 E HN 0.489 nan 8.360 nan 0.000 0.491 442 G N 1.204 109.967 108.800 -0.062 0.000 2.162 442 G HA2 -0.341 3.621 3.960 0.002 0.000 0.260 442 G HA3 -0.341 3.621 3.960 0.002 0.000 0.260 442 G C 0.867 175.745 174.900 -0.037 0.000 0.976 442 G CA 0.808 45.880 45.100 -0.048 0.000 0.655 442 G HN 0.338 nan 8.290 nan 0.000 0.533 443 K N -0.809 119.569 120.400 -0.035 0.000 2.356 443 K HA 0.351 4.672 4.320 0.002 0.000 0.195 443 K C 0.644 177.230 176.600 -0.023 0.000 1.037 443 K CA 0.588 56.858 56.287 -0.028 0.000 1.014 443 K CB 0.971 33.455 32.500 -0.028 0.000 0.815 443 K HN 0.278 nan 8.250 nan 0.000 0.507 444 V N 4.641 124.545 119.914 -0.018 0.000 2.347 444 V HA 0.188 4.309 4.120 0.002 0.000 0.280 444 V C -2.275 173.811 176.094 -0.013 0.000 1.021 444 V CA -2.102 60.194 62.300 -0.007 0.000 0.847 444 V CB 1.009 32.845 31.823 0.022 0.000 0.990 444 V HN 0.099 nan 8.190 nan 0.000 0.444 445 P HA 0.292 nan 4.420 nan 0.000 0.268 445 P C -0.827 176.418 177.300 -0.093 0.000 1.204 445 P CA -0.027 63.025 63.100 -0.080 0.000 0.768 445 P CB 0.723 32.355 31.700 -0.114 0.000 0.842 446 M N 2.118 121.668 119.600 -0.084 0.000 2.393 446 M HA 0.302 4.784 4.480 0.002 0.000 0.299 446 M C 0.347 176.600 176.300 -0.078 0.000 1.103 446 M CA -0.747 54.543 55.300 -0.016 0.000 0.910 446 M CB 2.152 34.870 32.600 0.197 0.000 1.659 446 M HN 0.351 nan 8.290 nan 0.000 0.445 447 H N 1.228 120.331 119.070 0.056 0.000 2.603 447 H HA 0.176 4.734 4.556 0.002 0.000 0.370 447 H C 0.244 175.615 175.328 0.072 0.000 1.225 447 H CA 0.287 56.361 56.048 0.043 0.000 1.410 447 H CB 1.014 30.781 29.762 0.009 0.000 1.495 447 H HN 0.533 nan 8.280 nan 0.000 0.602 448 K N 0.623 121.132 120.400 0.182 0.000 2.057 448 K HA -0.119 4.202 4.320 0.002 0.000 0.206 448 K C 1.991 178.620 176.600 0.049 0.000 1.050 448 K CA 0.617 56.956 56.287 0.087 0.000 0.935 448 K CB -0.153 32.385 32.500 0.063 0.000 0.715 448 K HN 0.200 nan 8.250 nan 0.000 0.439 449 L N 0.239 121.492 121.223 0.050 0.000 2.017 449 L HA -0.064 4.277 4.340 0.002 0.000 0.208 449 L C 1.981 178.811 176.870 -0.067 0.000 1.073 449 L CA 1.542 56.372 54.840 -0.018 0.000 0.745 449 L CB -0.659 41.389 42.059 -0.018 0.000 0.894 449 L HN 0.153 nan 8.230 nan 0.000 0.432 450 F N -0.357 119.509 119.950 -0.141 0.000 2.095 450 F HA -0.253 4.275 4.527 0.002 0.000 0.298 450 F C 2.170 177.872 175.800 -0.164 0.000 1.104 450 F CA 1.815 59.695 58.000 -0.199 0.000 1.232 450 F CB -0.354 38.601 39.000 -0.074 0.000 0.987 450 F HN 0.060 nan 8.300 nan 0.000 0.475 451 L N -0.025 121.185 121.223 -0.021 0.000 2.046 451 L HA -0.234 4.107 4.340 0.002 0.000 0.208 451 L C 2.532 179.330 176.870 -0.120 0.000 1.077 451 L CA 1.954 56.753 54.840 -0.069 0.000 0.747 451 L CB -0.810 41.263 42.059 0.024 0.000 0.896 451 L HN 0.249 nan 8.230 nan 0.000 0.432 452 E N -0.053 120.073 120.200 -0.123 0.000 2.051 452 E HA -0.255 4.097 4.350 0.002 0.000 0.192 452 E C 2.323 178.804 176.600 -0.198 0.000 0.991 452 E CA 1.300 57.628 56.400 -0.120 0.000 0.799 452 E CB 0.109 29.748 29.700 -0.101 0.000 0.748 452 E HN 0.295 nan 8.360 nan 0.000 0.449 453 M N 0.333 119.684 119.600 -0.415 0.000 2.175 453 M HA -0.095 4.386 4.480 0.002 0.000 0.264 453 M C 2.409 178.503 176.300 -0.343 0.000 1.063 453 M CA 1.066 55.957 55.300 -0.682 0.000 1.119 453 M CB -0.846 30.787 32.600 -1.611 0.000 1.377 453 M HN 0.253 nan 8.290 nan 0.000 0.415 454 L N -0.142 120.893 121.223 -0.313 0.000 2.046 454 L HA -0.207 4.134 4.340 0.002 0.000 0.208 454 L C 2.199 179.160 176.870 0.152 0.000 1.077 454 L CA 1.338 56.223 54.840 0.074 0.000 0.747 454 L CB -0.397 41.637 42.059 -0.043 0.000 0.896 454 L HN 0.369 nan 8.230 nan 0.000 0.432 455 E N -0.491 119.763 120.200 0.089 0.000 2.347 455 E HA -0.114 4.237 4.350 0.002 0.000 0.196 455 E C 2.033 178.667 176.600 0.057 0.000 1.008 455 E CA 0.712 57.186 56.400 0.123 0.000 0.852 455 E CB 0.037 29.796 29.700 0.098 0.000 0.783 455 E HN 0.470 nan 8.360 nan 0.000 0.505 456 A N 0.922 123.771 122.820 0.047 0.000 2.021 456 A HA -0.050 4.271 4.320 0.002 0.000 0.216 456 A C 1.902 179.546 177.584 0.100 0.000 1.163 456 A CA 0.697 52.770 52.037 0.060 0.000 0.676 456 A CB 0.148 19.180 19.000 0.053 0.000 0.818 456 A HN -0.085 nan 8.150 nan 0.000 0.453 457 K N -0.383 120.096 120.400 0.131 0.000 2.211 457 K HA 0.164 4.485 4.320 0.002 0.000 0.201 457 K C 0.568 177.164 176.600 -0.007 0.000 1.052 457 K CA 0.550 56.907 56.287 0.116 0.000 0.973 457 K CB -0.029 32.587 32.500 0.194 0.000 0.766 457 K HN 0.358 nan 8.250 nan 0.000 0.466 458 V N 0.000 119.845 119.914 -0.115 0.000 2.409 458 V HA 0.000 4.121 4.120 0.002 0.000 0.244 458 V CA 0.000 62.142 62.300 -0.263 0.000 1.235 458 V CB 0.000 31.390 31.823 -0.721 0.000 1.184 458 V HN 0.000 nan 8.190 nan 0.000 0.556