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 3k6b_1_A DATA FIRST_RESID 234 DATA SEQUENCE SQDPYFKIAN WTNEHDDFKK AEMRMDEKHR KKVDKVMKEW GDLETRYNEQ DATA SEQUENCE KAKDPKGAEK FKSQMNARFQ KTVSSLEEEH KRMRKEIEAV HEERVQAMLN DATA SEQUENCE EKKRDATHDY RQALATHVNK PNKHSVLQSL KAYIRAEEKD RMHTLNRYRH DATA SEQUENCE LLKADSKEAA AYKPTVIHRL RYIDLRINGT LAMLRDFPDL EKYVRPIAVT DATA SEQUENCE YWKDYRDEVS PDISVEDS 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 234 S HA 0.000 nan 4.470 nan 0.000 0.327 234 S C 0.000 174.627 174.600 0.045 0.000 1.055 234 S CA 0.000 58.222 58.200 0.036 0.000 1.107 234 S CB 0.000 63.227 63.200 0.044 0.000 0.593 235 Q N 0.407 120.246 119.800 0.065 0.000 2.852 235 Q HA 0.465 4.805 4.340 0.000 0.000 0.262 235 Q C -1.215 174.883 176.000 0.163 0.000 1.051 235 Q CA -0.588 55.272 55.803 0.094 0.000 0.894 235 Q CB 1.179 29.956 28.738 0.066 0.000 1.381 235 Q HN 0.849 nan 8.270 nan 0.000 0.501 236 D N 1.227 121.796 120.400 0.281 0.000 2.345 236 D HA 0.082 4.723 4.640 0.000 0.000 0.247 236 D C -1.487 174.985 176.300 0.287 0.000 1.108 236 D CA -1.366 52.808 54.000 0.291 0.000 0.894 236 D CB 1.256 42.282 40.800 0.377 0.000 1.203 236 D HN 0.210 nan 8.370 nan 0.000 0.430 237 P HA -0.167 nan 4.420 nan 0.000 0.226 237 P C 1.355 178.757 177.300 0.169 0.000 1.153 237 P CA 0.691 63.887 63.100 0.159 0.000 0.777 237 P CB -0.013 31.754 31.700 0.112 0.000 0.794 238 Y N 0.991 121.312 120.300 0.034 0.000 2.165 238 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 238 Y C 1.911 177.761 175.900 -0.083 0.000 1.155 238 Y CA 1.609 59.660 58.100 -0.083 0.000 1.164 238 Y CB -1.242 37.054 38.460 -0.273 0.000 0.978 238 Y HN -0.242 nan 8.280 nan 0.000 0.513 239 F N 0.583 120.513 119.950 -0.033 0.000 2.546 239 F HA 0.057 4.584 4.527 0.000 0.000 0.298 239 F C 2.134 177.901 175.800 -0.056 0.000 1.120 239 F CA 1.418 59.348 58.000 -0.117 0.000 1.456 239 F CB -0.451 38.581 39.000 0.052 0.000 1.088 239 F HN 0.127 nan 8.300 nan 0.000 0.572 240 K N 0.582 121.059 120.400 0.129 0.000 2.618 240 K HA 0.389 4.709 4.320 0.000 0.000 0.207 240 K C 0.163 176.816 176.600 0.089 0.000 1.058 240 K CA -0.129 56.227 56.287 0.116 0.000 1.086 240 K CB -1.066 31.497 32.500 0.106 0.000 0.827 240 K HN 0.185 nan 8.250 nan 0.000 0.481 241 I N -0.383 120.245 120.570 0.097 0.000 3.138 241 I HA 0.359 4.529 4.170 0.000 0.000 0.288 241 I C 1.286 177.458 176.117 0.091 0.000 1.148 241 I CA 0.142 61.517 61.300 0.126 0.000 1.315 241 I CB 1.864 39.966 38.000 0.171 0.000 1.426 241 I HN 0.297 nan 8.210 nan 0.000 0.615 242 A N 1.618 124.407 122.820 -0.051 0.000 2.665 242 A HA 0.134 4.454 4.320 0.000 0.000 0.268 242 A C 0.942 178.315 177.584 -0.351 0.000 1.044 242 A CA -0.234 51.593 52.037 -0.349 0.000 0.993 242 A CB -0.153 18.705 19.000 -0.237 0.000 1.229 242 A HN 0.721 nan 8.150 nan 0.000 0.576 243 N N -1.146 117.489 118.700 -0.110 0.000 2.463 243 N HA -0.026 4.714 4.740 0.000 0.000 0.183 243 N C 0.634 176.223 175.510 0.132 0.000 1.064 243 N CA 1.054 54.086 53.050 -0.031 0.000 0.879 243 N CB -0.101 38.410 38.487 0.039 0.000 1.148 243 N HN 0.376 nan 8.380 nan 0.000 0.451 244 W N 0.212 121.519 121.300 0.011 0.000 2.630 244 W HA -0.249 4.411 4.660 0.000 0.000 0.261 244 W C 1.462 178.009 176.519 0.045 0.000 1.012 244 W CA 1.142 58.500 57.345 0.022 0.000 0.529 244 W CB -2.424 27.038 29.460 0.002 0.000 2.024 244 W HN 0.070 nan 8.180 nan 0.000 1.481 245 T N -0.171 114.528 114.554 0.242 0.000 2.849 245 T HA -0.188 4.162 4.350 0.000 0.000 0.270 245 T C 0.850 175.644 174.700 0.157 0.000 1.066 245 T CA 2.019 64.217 62.100 0.163 0.000 1.130 245 T CB -0.293 68.640 68.868 0.109 0.000 0.864 245 T HN 0.274 nan 8.240 nan 0.000 0.481 246 N N 0.664 119.466 118.700 0.170 0.000 2.644 246 N HA 0.224 4.964 4.740 0.000 0.000 0.313 246 N C 0.609 176.237 175.510 0.198 0.000 1.863 246 N CA -0.163 52.984 53.050 0.161 0.000 0.918 246 N CB 0.900 39.459 38.487 0.121 0.000 1.320 246 N HN 0.092 nan 8.380 nan 0.000 0.490 247 E N 0.468 120.799 120.200 0.219 0.000 2.051 247 E HA -0.244 4.106 4.350 0.000 0.000 0.192 247 E C 1.527 178.344 176.600 0.361 0.000 0.991 247 E CA 1.650 58.199 56.400 0.247 0.000 0.799 247 E CB -0.122 29.652 29.700 0.124 0.000 0.748 247 E HN 0.636 nan 8.360 nan 0.000 0.449 248 H N -0.763 118.440 119.070 0.223 0.000 2.289 248 H HA -0.193 4.363 4.556 0.000 0.000 0.294 248 H C 1.731 177.162 175.328 0.172 0.000 1.095 248 H CA 1.772 57.954 56.048 0.223 0.000 1.256 248 H CB -0.103 29.764 29.762 0.175 0.000 1.359 248 H HN 0.282 nan 8.280 nan 0.000 0.487 249 D N -0.220 120.216 120.400 0.061 0.000 2.117 249 D HA -0.143 4.497 4.640 0.000 0.000 0.197 249 D C 1.785 178.097 176.300 0.019 0.000 0.987 249 D CA 1.575 55.535 54.000 -0.066 0.000 0.829 249 D CB -0.186 40.591 40.800 -0.040 0.000 0.961 249 D HN 0.441 nan 8.370 nan 0.000 0.460 250 D N -0.448 120.029 120.400 0.129 0.000 2.117 250 D HA -0.176 4.465 4.640 0.000 0.000 0.197 250 D C 1.871 178.216 176.300 0.076 0.000 0.987 250 D CA 0.584 54.685 54.000 0.168 0.000 0.829 250 D CB -0.493 40.501 40.800 0.324 0.000 0.961 250 D HN 0.302 nan 8.370 nan 0.000 0.460 251 F N 2.146 122.070 119.950 -0.043 0.000 2.084 251 F HA -0.191 4.336 4.527 0.000 0.000 0.296 251 F C 2.508 178.104 175.800 -0.340 0.000 1.111 251 F CA 1.385 59.169 58.000 -0.360 0.000 1.224 251 F CB -0.336 38.441 39.000 -0.371 0.000 0.991 251 F HN -0.267 nan 8.300 nan 0.000 0.471 252 K N 0.784 121.063 120.400 -0.202 0.000 2.152 252 K HA -0.169 4.151 4.320 0.000 0.000 0.206 252 K C 2.486 178.893 176.600 -0.322 0.000 1.048 252 K CA 1.723 57.843 56.287 -0.277 0.000 0.933 252 K CB -0.871 31.557 32.500 -0.121 0.000 0.721 252 K HN 0.573 nan 8.250 nan 0.000 0.447 253 K N -0.184 120.065 120.400 -0.252 0.000 1.991 253 K HA 0.234 4.554 4.320 0.000 0.000 0.207 253 K C 2.462 178.902 176.600 -0.268 0.000 1.045 253 K CA 1.466 57.634 56.287 -0.199 0.000 0.937 253 K CB -1.449 30.987 32.500 -0.107 0.000 0.720 253 K HN 0.492 nan 8.250 nan 0.000 0.438 254 A N 1.216 123.808 122.820 -0.379 0.000 1.917 254 A HA -0.264 4.056 4.320 0.000 0.000 0.219 254 A C 2.204 179.510 177.584 -0.464 0.000 1.182 254 A CA 2.274 54.042 52.037 -0.449 0.000 0.633 254 A CB -0.578 17.919 19.000 -0.839 0.000 0.819 254 A HN 0.760 nan 8.150 nan 0.000 0.448 255 E N -0.814 118.987 120.200 -0.666 0.000 2.209 255 E HA -0.194 4.156 4.350 0.000 0.000 0.196 255 E C 1.949 178.367 176.600 -0.304 0.000 0.993 255 E CA 1.393 57.444 56.400 -0.581 0.000 0.819 255 E CB -0.181 29.001 29.700 -0.863 0.000 0.745 255 E HN 0.718 nan 8.360 nan 0.000 0.477 256 M N -0.301 119.147 119.600 -0.254 0.000 2.236 256 M HA -0.017 4.464 4.480 0.000 0.000 0.266 256 M C 2.255 178.494 176.300 -0.102 0.000 1.070 256 M CA 0.978 56.190 55.300 -0.146 0.000 1.137 256 M CB -0.004 32.521 32.600 -0.125 0.000 1.378 256 M HN 0.007 nan 8.290 nan 0.000 0.426 257 R N 0.155 120.587 120.500 -0.114 0.000 2.120 257 R HA -0.115 4.225 4.340 0.000 0.000 0.234 257 R C 2.166 178.445 176.300 -0.035 0.000 1.123 257 R CA 1.423 57.485 56.100 -0.063 0.000 0.975 257 R CB -0.495 29.769 30.300 -0.060 0.000 0.866 257 R HN 0.469 nan 8.270 nan 0.000 0.446 258 M N 0.949 120.514 119.600 -0.058 0.000 2.134 258 M HA -0.112 4.368 4.480 0.000 0.000 0.262 258 M C 1.108 177.438 176.300 0.051 0.000 1.076 258 M CA 1.782 57.081 55.300 -0.000 0.000 1.143 258 M CB -0.022 32.556 32.600 -0.038 0.000 1.346 258 M HN -0.121 nan 8.290 nan 0.000 0.421 259 D N 0.722 121.133 120.400 0.018 0.000 2.116 259 D HA -0.235 4.405 4.640 0.000 0.000 0.193 259 D C 1.866 178.188 176.300 0.037 0.000 0.998 259 D CA 1.660 55.689 54.000 0.048 0.000 0.836 259 D CB -0.317 40.480 40.800 -0.004 0.000 0.951 259 D HN 0.553 nan 8.370 nan 0.000 0.449 260 E N 0.412 120.614 120.200 0.004 0.000 2.047 260 E HA -0.182 4.168 4.350 0.000 0.000 0.191 260 E C 1.998 178.604 176.600 0.009 0.000 0.987 260 E CA 1.004 57.401 56.400 -0.005 0.000 0.799 260 E CB 0.154 29.843 29.700 -0.018 0.000 0.752 260 E HN -0.044 nan 8.360 nan 0.000 0.449 261 K N -0.060 120.359 120.400 0.030 0.000 2.152 261 K HA -0.189 4.132 4.320 0.000 0.000 0.206 261 K C 2.101 178.741 176.600 0.068 0.000 1.048 261 K CA 1.772 58.085 56.287 0.043 0.000 0.933 261 K CB -0.745 31.788 32.500 0.055 0.000 0.721 261 K HN 0.499 nan 8.250 nan 0.000 0.447 262 H N -0.824 118.226 119.070 -0.032 0.000 2.357 262 H HA 0.049 4.605 4.556 0.000 0.000 0.301 262 H C 2.454 177.729 175.328 -0.088 0.000 1.082 262 H CA 1.750 57.755 56.048 -0.073 0.000 1.342 262 H CB 0.169 29.825 29.762 -0.176 0.000 1.389 262 H HN 0.200 nan 8.280 nan 0.000 0.511 263 R N 0.388 120.802 120.500 -0.143 0.000 2.152 263 R HA -0.113 4.227 4.340 0.000 0.000 0.232 263 R C 2.714 178.930 176.300 -0.140 0.000 1.117 263 R CA 1.153 57.142 56.100 -0.186 0.000 0.981 263 R CB 0.206 30.449 30.300 -0.094 0.000 0.870 263 R HN 0.009 nan 8.270 nan 0.000 0.451 264 K N -0.385 119.965 120.400 -0.084 0.000 2.057 264 K HA -0.114 4.206 4.320 0.000 0.000 0.207 264 K C 2.297 178.861 176.600 -0.060 0.000 1.049 264 K CA 1.567 57.823 56.287 -0.051 0.000 0.931 264 K CB -0.114 32.374 32.500 -0.019 0.000 0.714 264 K HN 0.154 nan 8.250 nan 0.000 0.440 265 K N -0.060 120.290 120.400 -0.082 0.000 2.031 265 K HA 0.020 4.341 4.320 0.000 0.000 0.205 265 K C 2.288 178.824 176.600 -0.106 0.000 1.049 265 K CA 1.310 57.554 56.287 -0.071 0.000 0.939 265 K CB -0.778 31.696 32.500 -0.043 0.000 0.717 265 K HN 0.279 nan 8.250 nan 0.000 0.438 266 V N 2.078 121.858 119.914 -0.224 0.000 2.407 266 V HA -0.244 3.876 4.120 0.000 0.000 0.248 266 V C 2.029 178.071 176.094 -0.087 0.000 1.055 266 V CA 2.015 64.201 62.300 -0.190 0.000 1.049 266 V CB -0.591 31.051 31.823 -0.302 0.000 0.662 266 V HN 0.420 nan 8.190 nan 0.000 0.455 267 D N -0.035 120.316 120.400 -0.082 0.000 2.097 267 D HA -0.144 4.496 4.640 0.000 0.000 0.195 267 D C 2.332 178.634 176.300 0.002 0.000 0.989 267 D CA 1.559 55.539 54.000 -0.034 0.000 0.827 267 D CB -0.210 40.569 40.800 -0.034 0.000 0.966 267 D HN 0.310 nan 8.370 nan 0.000 0.456 268 K N 0.438 120.838 120.400 -0.001 0.000 2.103 268 K HA -0.104 4.216 4.320 0.000 0.000 0.207 268 K C 2.240 178.873 176.600 0.055 0.000 1.048 268 K CA 0.817 57.118 56.287 0.023 0.000 0.930 268 K CB -0.819 31.691 32.500 0.016 0.000 0.716 268 K HN 0.076 nan 8.250 nan 0.000 0.444 269 V N 0.927 120.879 119.914 0.063 0.000 2.244 269 V HA -0.216 3.904 4.120 0.000 0.000 0.244 269 V C 2.608 178.814 176.094 0.186 0.000 1.042 269 V CA 2.076 64.455 62.300 0.132 0.000 1.006 269 V CB -0.492 31.410 31.823 0.132 0.000 0.641 269 V HN 0.424 nan 8.190 nan 0.000 0.446 270 M N -0.025 119.663 119.600 0.147 0.000 2.195 270 M HA -0.191 4.289 4.480 0.000 0.000 0.260 270 M C 2.088 178.490 176.300 0.170 0.000 1.066 270 M CA 1.632 57.022 55.300 0.149 0.000 1.089 270 M CB -1.312 31.324 32.600 0.060 0.000 1.377 270 M HN 0.318 nan 8.290 nan 0.000 0.411 271 K N 0.367 120.836 120.400 0.115 0.000 2.103 271 K HA -0.100 4.220 4.320 0.000 0.000 0.204 271 K C 1.920 178.575 176.600 0.092 0.000 1.052 271 K CA 1.236 57.578 56.287 0.092 0.000 0.945 271 K CB 0.082 32.615 32.500 0.056 0.000 0.722 271 K HN 0.233 nan 8.250 nan 0.000 0.443 272 E N -0.247 120.016 120.200 0.105 0.000 2.110 272 E HA -0.186 4.164 4.350 0.000 0.000 0.193 272 E C 1.355 177.996 176.600 0.068 0.000 0.988 272 E CA 1.425 57.877 56.400 0.087 0.000 0.804 272 E CB -0.518 29.247 29.700 0.109 0.000 0.745 272 E HN 0.616 nan 8.360 nan 0.000 0.458 273 W N 1.069 122.315 121.300 -0.090 0.000 2.355 273 W HA -0.077 4.583 4.660 -0.000 0.000 0.309 273 W C 2.534 178.954 176.519 -0.164 0.000 1.206 273 W CA 1.942 59.141 57.345 -0.244 0.000 1.284 273 W CB -0.920 28.260 29.460 -0.467 0.000 1.145 273 W HN 0.314 nan 8.180 nan 0.000 0.502 274 G N 0.187 109.023 108.800 0.060 0.000 2.491 274 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 274 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 274 G C 1.215 176.031 174.900 -0.140 0.000 1.180 274 G CA 1.513 46.583 45.100 -0.051 0.000 0.774 274 G HN 0.240 nan 8.290 nan 0.000 0.562 275 D N 0.379 120.739 120.400 -0.067 0.000 2.117 275 D HA -0.062 4.578 4.640 0.000 0.000 0.197 275 D C 2.639 178.902 176.300 -0.061 0.000 0.987 275 D CA 0.423 54.395 54.000 -0.047 0.000 0.829 275 D CB -0.341 40.455 40.800 -0.007 0.000 0.961 275 D HN 0.284 nan 8.370 nan 0.000 0.460 276 L N 0.494 121.655 121.223 -0.103 0.000 1.994 276 L HA -0.213 4.127 4.340 0.000 0.000 0.208 276 L C 2.502 179.298 176.870 -0.123 0.000 1.071 276 L CA 1.268 56.071 54.840 -0.062 0.000 0.745 276 L CB -0.239 41.692 42.059 -0.214 0.000 0.892 276 L HN -0.033 nan 8.230 nan 0.000 0.431 277 E N -0.361 119.554 120.200 -0.475 0.000 2.110 277 E HA -0.194 4.156 4.350 0.000 0.000 0.193 277 E C 1.942 178.446 176.600 -0.160 0.000 0.988 277 E CA 1.912 58.001 56.400 -0.518 0.000 0.804 277 E CB -0.088 28.934 29.700 -1.131 0.000 0.745 277 E HN 0.305 nan 8.360 nan 0.000 0.458 278 T N -0.497 113.978 114.554 -0.133 0.000 2.788 278 T HA -0.173 4.177 4.350 0.000 0.000 0.268 278 T C 1.966 176.654 174.700 -0.021 0.000 1.044 278 T CA 1.226 63.292 62.100 -0.057 0.000 1.139 278 T CB -0.293 68.543 68.868 -0.052 0.000 0.867 278 T HN 0.034 nan 8.240 nan 0.000 0.454 279 R N 0.134 120.638 120.500 0.007 0.000 2.083 279 R HA -0.121 4.219 4.340 0.000 0.000 0.237 279 R C 2.167 178.472 176.300 0.010 0.000 1.137 279 R CA 1.798 57.891 56.100 -0.012 0.000 0.951 279 R CB -1.412 28.889 30.300 0.002 0.000 0.851 279 R HN 0.770 nan 8.270 nan 0.000 0.434 280 Y N 1.944 122.280 120.300 0.061 0.000 2.165 280 Y HA -0.223 4.328 4.550 0.000 0.000 0.286 280 Y C 2.068 177.964 175.900 -0.006 0.000 1.155 280 Y CA 2.205 60.353 58.100 0.080 0.000 1.164 280 Y CB -0.560 37.955 38.460 0.092 0.000 0.978 280 Y HN 0.268 nan 8.280 nan 0.000 0.513 281 N N 0.690 119.320 118.700 -0.118 0.000 2.166 281 N HA -0.166 4.575 4.740 0.000 0.000 0.186 281 N C 1.594 176.973 175.510 -0.219 0.000 1.019 281 N CA 1.781 54.706 53.050 -0.210 0.000 0.856 281 N CB -0.287 38.172 38.487 -0.046 0.000 0.993 281 N HN 0.649 nan 8.380 nan 0.000 0.426 282 E N 0.754 120.857 120.200 -0.161 0.000 2.006 282 E HA -0.137 4.213 4.350 0.000 0.000 0.192 282 E C 1.466 177.962 176.600 -0.172 0.000 0.993 282 E CA 0.830 57.146 56.400 -0.140 0.000 0.808 282 E CB -0.183 29.451 29.700 -0.111 0.000 0.764 282 E HN 0.165 nan 8.360 nan 0.000 0.449 283 Q N 0.945 120.626 119.800 -0.198 0.000 2.515 283 Q HA -0.028 4.312 4.340 0.000 0.000 0.212 283 Q C 1.420 177.283 176.000 -0.229 0.000 0.970 283 Q CA 0.484 56.172 55.803 -0.193 0.000 0.941 283 Q CB 0.070 28.688 28.738 -0.200 0.000 0.998 283 Q HN 0.126 nan 8.270 nan 0.000 0.518 284 K N -0.265 119.931 120.400 -0.339 0.000 1.988 284 K HA -0.214 4.106 4.320 0.000 0.000 0.221 284 K C 1.646 178.125 176.600 -0.200 0.000 1.053 284 K CA 1.642 57.689 56.287 -0.400 0.000 0.959 284 K CB -0.199 32.036 32.500 -0.441 0.000 0.728 284 K HN 0.272 nan 8.250 nan 0.000 0.447 285 A N 0.472 123.202 122.820 -0.149 0.000 2.123 285 A HA -0.055 4.265 4.320 0.000 0.000 0.214 285 A C 1.807 179.345 177.584 -0.076 0.000 1.152 285 A CA 0.974 52.956 52.037 -0.092 0.000 0.728 285 A CB -0.055 18.899 19.000 -0.076 0.000 0.814 285 A HN 0.233 nan 8.150 nan 0.000 0.464 286 K N -0.782 119.565 120.400 -0.089 0.000 2.021 286 K HA -0.067 4.253 4.320 0.000 0.000 0.205 286 K C 0.261 176.822 176.600 -0.065 0.000 1.047 286 K CA 1.327 57.570 56.287 -0.074 0.000 0.943 286 K CB 0.115 32.564 32.500 -0.084 0.000 0.725 286 K HN 0.285 nan 8.250 nan 0.000 0.439 287 D N -0.147 120.208 120.400 -0.076 0.000 2.957 287 D HA 0.122 4.762 4.640 0.000 0.000 0.352 287 D C -1.968 174.309 176.300 -0.039 0.000 1.352 287 D CA -2.041 51.925 54.000 -0.055 0.000 0.831 287 D CB 0.553 41.313 40.800 -0.066 0.000 1.147 287 D HN -0.068 nan 8.370 nan 0.000 0.467 288 P HA -0.286 nan 4.420 nan 0.000 0.219 288 P C 1.274 178.590 177.300 0.026 0.000 1.151 288 P CA 1.894 64.986 63.100 -0.013 0.000 0.850 288 P CB 0.291 31.982 31.700 -0.014 0.000 0.784 289 K N 0.080 120.491 120.400 0.020 0.000 2.029 289 K HA 0.090 4.410 4.320 0.000 0.000 0.205 289 K C 2.625 179.254 176.600 0.050 0.000 1.042 289 K CA 1.469 57.776 56.287 0.034 0.000 0.949 289 K CB -1.944 30.568 32.500 0.021 0.000 0.740 289 K HN 0.257 nan 8.250 nan 0.000 0.442 290 G N 0.773 109.592 108.800 0.032 0.000 2.422 290 G HA2 0.048 4.008 3.960 0.000 0.000 0.218 290 G HA3 0.048 4.008 3.960 0.000 0.000 0.218 290 G C 1.975 176.923 174.900 0.079 0.000 1.146 290 G CA 1.633 46.758 45.100 0.041 0.000 0.769 290 G HN 0.776 nan 8.290 nan 0.000 0.547 291 A N 0.911 123.767 122.820 0.061 0.000 1.851 291 A HA -0.080 4.240 4.320 0.000 0.000 0.216 291 A C 2.229 179.998 177.584 0.308 0.000 1.195 291 A CA 2.009 54.120 52.037 0.122 0.000 0.622 291 A CB -0.508 18.494 19.000 0.005 0.000 0.831 291 A HN 0.263 nan 8.150 nan 0.000 0.444 292 E N -0.324 120.025 120.200 0.248 0.000 2.070 292 E HA -0.205 4.145 4.350 0.000 0.000 0.197 292 E C 2.210 178.916 176.600 0.176 0.000 1.004 292 E CA 1.650 58.199 56.400 0.248 0.000 0.805 292 E CB -0.442 29.355 29.700 0.162 0.000 0.744 292 E HN 0.509 nan 8.360 nan 0.000 0.451 293 K N 0.303 120.794 120.400 0.152 0.000 2.103 293 K HA -0.176 4.144 4.320 0.000 0.000 0.207 293 K C 2.066 178.760 176.600 0.156 0.000 1.048 293 K CA 1.258 57.618 56.287 0.121 0.000 0.930 293 K CB -0.915 31.649 32.500 0.106 0.000 0.716 293 K HN 0.269 nan 8.250 nan 0.000 0.444 294 F N 1.254 121.232 119.950 0.047 0.000 2.134 294 F HA -0.020 4.507 4.527 0.000 0.000 0.299 294 F C 2.290 178.098 175.800 0.013 0.000 1.097 294 F CA 2.052 60.074 58.000 0.037 0.000 1.264 294 F CB -0.264 38.770 39.000 0.057 0.000 1.001 294 F HN 0.112 nan 8.300 nan 0.000 0.479 295 K N -0.377 120.037 120.400 0.024 0.000 2.002 295 K HA -0.157 4.163 4.320 0.000 0.000 0.209 295 K C 2.474 178.964 176.600 -0.184 0.000 1.048 295 K CA 1.505 57.656 56.287 -0.226 0.000 0.930 295 K CB -0.497 31.812 32.500 -0.318 0.000 0.714 295 K HN 0.211 nan 8.250 nan 0.000 0.438 296 S N 0.359 116.013 115.700 -0.077 0.000 2.359 296 S HA -0.284 4.186 4.470 0.000 0.000 0.223 296 S C 2.380 176.946 174.600 -0.057 0.000 1.039 296 S CA 2.083 60.255 58.200 -0.047 0.000 1.042 296 S CB -0.511 62.685 63.200 -0.006 0.000 0.915 296 S HN 0.558 nan 8.310 nan 0.000 0.439 297 Q N 1.217 120.982 119.800 -0.059 0.000 1.967 297 Q HA -0.170 4.170 4.340 0.000 0.000 0.210 297 Q C 2.073 178.008 176.000 -0.108 0.000 1.005 297 Q CA 2.234 58.001 55.803 -0.060 0.000 0.862 297 Q CB -1.181 27.539 28.738 -0.031 0.000 0.939 297 Q HN 0.511 nan 8.270 nan 0.000 0.417 298 M N 0.960 120.400 119.600 -0.265 0.000 2.337 298 M HA -0.118 4.362 4.480 0.000 0.000 0.261 298 M C 1.612 177.873 176.300 -0.066 0.000 1.067 298 M CA 1.107 56.243 55.300 -0.273 0.000 1.074 298 M CB -1.203 31.012 32.600 -0.641 0.000 1.395 298 M HN 0.520 nan 8.290 nan 0.000 0.431 299 N N 0.649 119.329 118.700 -0.034 0.000 2.109 299 N HA -0.018 4.722 4.740 0.000 0.000 0.188 299 N C 1.779 177.367 175.510 0.129 0.000 1.034 299 N CA 1.663 54.782 53.050 0.115 0.000 0.846 299 N CB -0.253 38.273 38.487 0.065 0.000 1.010 299 N HN 0.329 nan 8.380 nan 0.000 0.425 300 A N 1.489 124.338 122.820 0.049 0.000 1.903 300 A HA -0.243 4.077 4.320 0.000 0.000 0.219 300 A C 2.583 180.192 177.584 0.042 0.000 1.191 300 A CA 1.892 53.949 52.037 0.033 0.000 0.638 300 A CB -0.863 18.145 19.000 0.013 0.000 0.823 300 A HN 0.221 nan 8.150 nan 0.000 0.451 301 R N -1.911 118.621 120.500 0.053 0.000 2.082 301 R HA -0.118 4.222 4.340 0.000 0.000 0.234 301 R C 2.040 178.410 176.300 0.115 0.000 1.136 301 R CA 1.658 57.797 56.100 0.066 0.000 0.935 301 R CB -1.741 28.593 30.300 0.057 0.000 0.842 301 R HN 0.777 nan 8.270 nan 0.000 0.430 302 F N 1.713 121.676 119.950 0.022 0.000 2.025 302 F HA -0.274 4.253 4.527 0.000 0.000 0.297 302 F C 2.514 178.324 175.800 0.017 0.000 1.132 302 F CA 2.316 60.350 58.000 0.058 0.000 1.191 302 F CB -1.036 38.060 39.000 0.160 0.000 0.963 302 F HN 0.088 nan 8.300 nan 0.000 0.481 303 Q N 0.733 120.446 119.800 -0.144 0.000 2.082 303 Q HA -0.231 4.109 4.340 0.000 0.000 0.211 303 Q C 2.545 178.410 176.000 -0.225 0.000 1.002 303 Q CA 2.788 58.431 55.803 -0.267 0.000 0.868 303 Q CB -0.792 27.903 28.738 -0.073 0.000 0.931 303 Q HN 0.302 nan 8.270 nan 0.000 0.414 304 K N -1.073 119.262 120.400 -0.108 0.000 2.002 304 K HA -0.123 4.197 4.320 0.000 0.000 0.209 304 K C 2.346 178.892 176.600 -0.091 0.000 1.048 304 K CA 1.717 57.958 56.287 -0.077 0.000 0.930 304 K CB -1.084 31.398 32.500 -0.030 0.000 0.714 304 K HN 0.562 nan 8.250 nan 0.000 0.438 305 T N 0.825 115.332 114.554 -0.078 0.000 2.737 305 T HA -0.144 4.206 4.350 0.000 0.000 0.269 305 T C 1.827 176.458 174.700 -0.114 0.000 1.040 305 T CA 1.619 63.684 62.100 -0.058 0.000 1.142 305 T CB -0.396 68.475 68.868 0.005 0.000 0.861 305 T HN 0.153 nan 8.240 nan 0.000 0.456 306 V N 1.108 120.869 119.914 -0.255 0.000 2.223 306 V HA -0.184 3.936 4.120 0.000 0.000 0.244 306 V C 2.676 178.680 176.094 -0.149 0.000 1.045 306 V CA 1.956 64.092 62.300 -0.274 0.000 1.000 306 V CB -1.018 30.503 31.823 -0.505 0.000 0.635 306 V HN 0.412 nan 8.190 nan 0.000 0.445 307 S N -0.223 115.387 115.700 -0.150 0.000 2.389 307 S HA -0.297 4.173 4.470 0.000 0.000 0.231 307 S C 2.263 176.834 174.600 -0.049 0.000 1.052 307 S CA 2.044 60.191 58.200 -0.087 0.000 1.053 307 S CB -0.503 62.648 63.200 -0.081 0.000 0.886 307 S HN 0.632 nan 8.310 nan 0.000 0.456 308 S N 0.832 116.505 115.700 -0.046 0.000 2.353 308 S HA -0.043 4.428 4.470 0.000 0.000 0.222 308 S C 1.807 176.410 174.600 0.006 0.000 1.035 308 S CA 1.185 59.374 58.200 -0.018 0.000 1.025 308 S CB -0.492 62.699 63.200 -0.014 0.000 0.902 308 S HN 0.463 nan 8.310 nan 0.000 0.440 309 L N 1.284 122.516 121.223 0.016 0.000 1.989 309 L HA -0.153 4.187 4.340 0.000 0.000 0.211 309 L C 2.815 179.749 176.870 0.106 0.000 1.071 309 L CA 2.189 57.076 54.840 0.078 0.000 0.749 309 L CB -0.687 41.423 42.059 0.085 0.000 0.890 309 L HN 0.557 nan 8.230 nan 0.000 0.431 310 E N 0.103 120.344 120.200 0.069 0.000 2.147 310 E HA -0.308 4.042 4.350 0.000 0.000 0.199 310 E C 1.939 178.560 176.600 0.034 0.000 1.005 310 E CA 1.789 58.224 56.400 0.059 0.000 0.810 310 E CB 0.024 29.731 29.700 0.011 0.000 0.736 310 E HN 0.510 nan 8.360 nan 0.000 0.460 311 E N -0.170 120.037 120.200 0.013 0.000 2.028 311 E HA -0.169 4.181 4.350 0.000 0.000 0.190 311 E C 2.172 178.767 176.600 -0.008 0.000 0.984 311 E CA 1.079 57.476 56.400 -0.005 0.000 0.800 311 E CB -0.001 29.693 29.700 -0.010 0.000 0.758 311 E HN 0.133 nan 8.360 nan 0.000 0.448 312 E N -0.082 120.125 120.200 0.011 0.000 2.086 312 E HA -0.266 4.084 4.350 0.000 0.000 0.200 312 E C 1.989 178.586 176.600 -0.006 0.000 1.012 312 E CA 1.805 58.212 56.400 0.012 0.000 0.812 312 E CB -0.552 29.173 29.700 0.041 0.000 0.743 312 E HN 0.476 nan 8.360 nan 0.000 0.453 313 H N -0.491 118.494 119.070 -0.141 0.000 2.321 313 H HA -0.130 4.426 4.556 0.000 0.000 0.300 313 H C 2.480 177.702 175.328 -0.176 0.000 1.087 313 H CA 2.243 58.127 56.048 -0.274 0.000 1.319 313 H CB -0.079 29.278 29.762 -0.675 0.000 1.379 313 H HN 0.232 nan 8.280 nan 0.000 0.501 314 K N 1.292 121.578 120.400 -0.191 0.000 2.147 314 K HA -0.101 4.219 4.320 0.000 0.000 0.205 314 K C 2.387 178.889 176.600 -0.163 0.000 1.049 314 K CA 1.348 57.512 56.287 -0.205 0.000 0.936 314 K CB -0.480 31.968 32.500 -0.087 0.000 0.722 314 K HN 0.436 nan 8.250 nan 0.000 0.446 315 R N 0.054 120.489 120.500 -0.108 0.000 2.061 315 R HA 0.014 4.354 4.340 0.000 0.000 0.230 315 R C 2.474 178.730 176.300 -0.073 0.000 1.140 315 R CA 2.220 58.277 56.100 -0.071 0.000 0.940 315 R CB -0.566 29.708 30.300 -0.044 0.000 0.839 315 R HN 0.443 nan 8.270 nan 0.000 0.429 316 M N 0.089 119.639 119.600 -0.082 0.000 2.149 316 M HA -0.194 4.287 4.480 0.000 0.000 0.261 316 M C 2.633 178.895 176.300 -0.063 0.000 1.064 316 M CA 1.843 57.115 55.300 -0.045 0.000 1.102 316 M CB -0.331 32.251 32.600 -0.029 0.000 1.369 316 M HN 0.068 nan 8.290 nan 0.000 0.408 317 R N 0.483 120.857 120.500 -0.210 0.000 2.081 317 R HA -0.111 4.229 4.340 0.000 0.000 0.235 317 R C 2.296 178.554 176.300 -0.071 0.000 1.131 317 R CA 1.905 57.876 56.100 -0.214 0.000 0.960 317 R CB -0.695 29.350 30.300 -0.424 0.000 0.856 317 R HN 0.440 nan 8.270 nan 0.000 0.436 318 K N -0.069 120.288 120.400 -0.072 0.000 2.211 318 K HA 0.002 4.322 4.320 0.000 0.000 0.203 318 K C 2.195 178.813 176.600 0.029 0.000 1.050 318 K CA 1.518 57.788 56.287 -0.028 0.000 0.945 318 K CB -0.406 32.067 32.500 -0.045 0.000 0.732 318 K HN 0.743 nan 8.250 nan 0.000 0.451 319 E N 0.189 120.423 120.200 0.056 0.000 2.072 319 E HA -0.031 4.319 4.350 0.000 0.000 0.190 319 E C 1.996 178.763 176.600 0.278 0.000 0.982 319 E CA 0.987 57.462 56.400 0.124 0.000 0.803 319 E CB -0.063 29.689 29.700 0.087 0.000 0.755 319 E HN 0.379 nan 8.360 nan 0.000 0.453 320 I N 0.819 121.571 120.570 0.304 0.000 2.394 320 I HA -0.225 3.945 4.170 0.000 0.000 0.251 320 I C 1.860 178.166 176.117 0.315 0.000 1.136 320 I CA 1.139 62.652 61.300 0.355 0.000 1.425 320 I CB 0.032 38.135 38.000 0.172 0.000 1.079 320 I HN 0.204 nan 8.210 nan 0.000 0.425 321 E N 0.677 120.997 120.200 0.201 0.000 2.028 321 E HA -0.171 4.179 4.350 0.000 0.000 0.190 321 E C 2.289 178.902 176.600 0.022 0.000 0.984 321 E CA 1.096 57.547 56.400 0.084 0.000 0.800 321 E CB -0.221 29.503 29.700 0.039 0.000 0.758 321 E HN 0.509 nan 8.360 nan 0.000 0.448 322 A N 1.363 124.203 122.820 0.033 0.000 1.903 322 A HA -0.222 4.098 4.320 0.000 0.000 0.219 322 A C 2.558 180.141 177.584 -0.002 0.000 1.191 322 A CA 1.753 53.791 52.037 0.002 0.000 0.638 322 A CB -1.009 18.004 19.000 0.022 0.000 0.823 322 A HN 0.125 nan 8.150 nan 0.000 0.451 323 V N -0.551 119.412 119.914 0.080 0.000 2.255 323 V HA -0.314 3.806 4.120 0.000 0.000 0.247 323 V C 2.475 178.522 176.094 -0.078 0.000 1.051 323 V CA 2.675 65.007 62.300 0.054 0.000 1.018 323 V CB -1.103 30.860 31.823 0.235 0.000 0.641 323 V HN 0.864 nan 8.190 nan 0.000 0.445 324 H N 1.223 120.209 119.070 -0.140 0.000 2.265 324 H HA -0.191 4.366 4.556 0.000 0.000 0.295 324 H C 2.278 177.387 175.328 -0.365 0.000 1.084 324 H CA 3.020 58.858 56.048 -0.350 0.000 1.261 324 H CB -0.430 28.822 29.762 -0.851 0.000 1.360 324 H HN 0.464 nan 8.280 nan 0.000 0.487 325 E N 0.334 120.291 120.200 -0.406 0.000 2.209 325 E HA -0.183 4.167 4.350 0.000 0.000 0.196 325 E C 2.239 178.660 176.600 -0.297 0.000 0.993 325 E CA 1.443 57.615 56.400 -0.380 0.000 0.819 325 E CB -0.866 28.711 29.700 -0.206 0.000 0.745 325 E HN 0.707 nan 8.360 nan 0.000 0.477 326 E N -0.489 119.559 120.200 -0.254 0.000 2.072 326 E HA -0.073 4.277 4.350 0.000 0.000 0.190 326 E C 2.372 178.796 176.600 -0.295 0.000 0.982 326 E CA 0.973 57.250 56.400 -0.205 0.000 0.803 326 E CB -0.219 29.393 29.700 -0.146 0.000 0.755 326 E HN 0.743 nan 8.360 nan 0.000 0.453 327 R N -0.054 120.143 120.500 -0.504 0.000 2.073 327 R HA -0.022 4.318 4.340 0.000 0.000 0.229 327 R C 2.578 178.657 176.300 -0.370 0.000 1.120 327 R CA 1.342 57.029 56.100 -0.689 0.000 0.967 327 R CB -0.576 29.044 30.300 -1.134 0.000 0.862 327 R HN 0.192 nan 8.270 nan 0.000 0.436 328 V N 1.299 120.958 119.914 -0.425 0.000 2.287 328 V HA -0.297 3.823 4.120 0.000 0.000 0.248 328 V C 2.286 178.296 176.094 -0.139 0.000 1.053 328 V CA 1.892 64.013 62.300 -0.299 0.000 1.027 328 V CB -0.538 30.987 31.823 -0.496 0.000 0.646 328 V HN 0.284 nan 8.190 nan 0.000 0.447 329 Q N -0.297 119.418 119.800 -0.141 0.000 2.050 329 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 329 Q C 2.351 178.344 176.000 -0.011 0.000 0.980 329 Q CA 2.120 57.892 55.803 -0.052 0.000 0.840 329 Q CB -0.574 28.137 28.738 -0.046 0.000 0.898 329 Q HN 0.665 nan 8.270 nan 0.000 0.424 330 A N -0.001 122.813 122.820 -0.011 0.000 1.883 330 A HA -0.226 4.094 4.320 0.000 0.000 0.217 330 A C 2.002 179.647 177.584 0.101 0.000 1.186 330 A CA 1.655 53.734 52.037 0.070 0.000 0.624 330 A CB -0.498 18.591 19.000 0.148 0.000 0.822 330 A HN 0.333 nan 8.150 nan 0.000 0.444 331 M N -0.891 118.765 119.600 0.094 0.000 2.200 331 M HA 0.031 4.511 4.480 0.000 0.000 0.265 331 M C 2.160 178.503 176.300 0.071 0.000 1.066 331 M CA 1.095 56.462 55.300 0.113 0.000 1.127 331 M CB -1.083 31.589 32.600 0.119 0.000 1.379 331 M HN 0.423 nan 8.290 nan 0.000 0.420 332 L N -0.039 121.211 121.223 0.046 0.000 2.056 332 L HA -0.242 4.098 4.340 0.000 0.000 0.207 332 L C 2.208 179.097 176.870 0.031 0.000 1.078 332 L CA 0.931 55.791 54.840 0.035 0.000 0.749 332 L CB -0.602 41.475 42.059 0.031 0.000 0.901 332 L HN 0.317 nan 8.230 nan 0.000 0.433 333 N N -0.104 118.619 118.700 0.038 0.000 2.104 333 N HA -0.262 4.478 4.740 0.000 0.000 0.190 333 N C 1.717 177.258 175.510 0.051 0.000 1.024 333 N CA 1.388 54.463 53.050 0.042 0.000 0.853 333 N CB -0.140 38.373 38.487 0.043 0.000 1.008 333 N HN 0.404 nan 8.380 nan 0.000 0.424 334 E N 1.174 121.408 120.200 0.057 0.000 2.058 334 E HA -0.186 4.164 4.350 0.000 0.000 0.194 334 E C 1.714 178.345 176.600 0.052 0.000 0.997 334 E CA 1.265 57.698 56.400 0.054 0.000 0.801 334 E CB 0.214 29.952 29.700 0.062 0.000 0.746 334 E HN 0.088 nan 8.360 nan 0.000 0.450 335 K N 0.476 120.905 120.400 0.048 0.000 2.063 335 K HA -0.142 4.178 4.320 0.000 0.000 0.208 335 K C 2.100 178.734 176.600 0.057 0.000 1.048 335 K CA 1.639 57.951 56.287 0.042 0.000 0.928 335 K CB -0.342 32.171 32.500 0.022 0.000 0.713 335 K HN 0.291 nan 8.250 nan 0.000 0.442 336 K N -0.029 120.407 120.400 0.059 0.000 2.002 336 K HA -0.105 4.215 4.320 0.000 0.000 0.209 336 K C 2.560 179.256 176.600 0.160 0.000 1.048 336 K CA 1.593 57.953 56.287 0.122 0.000 0.930 336 K CB -0.263 32.298 32.500 0.101 0.000 0.714 336 K HN 0.140 nan 8.250 nan 0.000 0.438 337 R N 1.184 121.745 120.500 0.103 0.000 2.094 337 R HA -0.206 4.134 4.340 0.000 0.000 0.239 337 R C 1.534 177.889 176.300 0.092 0.000 1.137 337 R CA 2.331 58.481 56.100 0.083 0.000 0.943 337 R CB -0.175 30.158 30.300 0.055 0.000 0.850 337 R HN 0.179 nan 8.270 nan 0.000 0.433 338 D N -0.138 120.310 120.400 0.080 0.000 2.149 338 D HA -0.065 4.575 4.640 0.000 0.000 0.201 338 D C 1.725 178.101 176.300 0.127 0.000 0.972 338 D CA 1.324 55.375 54.000 0.086 0.000 0.835 338 D CB -0.314 40.515 40.800 0.048 0.000 0.966 338 D HN 0.397 nan 8.370 nan 0.000 0.476 339 A N 0.428 123.320 122.820 0.120 0.000 1.933 339 A HA -0.167 4.153 4.320 0.000 0.000 0.218 339 A C 2.320 179.985 177.584 0.134 0.000 1.175 339 A CA 1.956 54.069 52.037 0.128 0.000 0.628 339 A CB -0.877 18.210 19.000 0.145 0.000 0.814 339 A HN 0.205 nan 8.150 nan 0.000 0.444 340 T N -1.404 113.222 114.554 0.120 0.000 2.737 340 T HA -0.143 4.207 4.350 0.000 0.000 0.265 340 T C 1.838 176.588 174.700 0.084 0.000 1.038 340 T CA 1.787 63.896 62.100 0.015 0.000 1.144 340 T CB -0.442 68.399 68.868 -0.045 0.000 0.866 340 T HN 0.816 nan 8.240 nan 0.000 0.434 341 H N 1.726 120.809 119.070 0.023 0.000 2.289 341 H HA -0.116 4.440 4.556 0.000 0.000 0.296 341 H C 1.921 177.257 175.328 0.013 0.000 1.091 341 H CA 2.070 58.124 56.048 0.010 0.000 1.274 341 H CB -0.349 29.418 29.762 0.009 0.000 1.364 341 H HN 0.185 nan 8.280 nan 0.000 0.490 342 D N -0.635 119.821 120.400 0.093 0.000 2.190 342 D HA -0.221 4.419 4.640 0.000 0.000 0.200 342 D C 1.948 178.236 176.300 -0.021 0.000 0.992 342 D CA 1.394 55.407 54.000 0.023 0.000 0.854 342 D CB -0.547 40.303 40.800 0.083 0.000 0.936 342 D HN 0.564 nan 8.370 nan 0.000 0.462 343 Y N 1.371 121.591 120.300 -0.134 0.000 2.153 343 Y HA -0.115 4.435 4.550 0.000 0.000 0.289 343 Y C 2.423 178.205 175.900 -0.197 0.000 1.127 343 Y CA 1.172 59.172 58.100 -0.167 0.000 1.131 343 Y CB 0.179 38.526 38.460 -0.189 0.000 0.995 343 Y HN -0.222 nan 8.280 nan 0.000 0.505 344 R N 0.228 120.558 120.500 -0.283 0.000 2.189 344 R HA -0.166 4.174 4.340 0.000 0.000 0.223 344 R C 2.208 178.302 176.300 -0.342 0.000 1.092 344 R CA 1.362 57.232 56.100 -0.384 0.000 0.989 344 R CB -0.270 29.898 30.300 -0.219 0.000 0.876 344 R HN 0.558 nan 8.270 nan 0.000 0.457 345 Q N 0.117 119.713 119.800 -0.341 0.000 2.049 345 Q HA -0.037 4.303 4.340 0.000 0.000 0.198 345 Q C 2.110 177.974 176.000 -0.228 0.000 0.971 345 Q CA 1.265 56.896 55.803 -0.286 0.000 0.833 345 Q CB -0.038 28.504 28.738 -0.327 0.000 0.896 345 Q HN 0.316 nan 8.270 nan 0.000 0.434 346 A N 0.643 123.327 122.820 -0.227 0.000 1.997 346 A HA -0.221 4.099 4.320 0.000 0.000 0.221 346 A C 1.946 179.359 177.584 -0.285 0.000 1.172 346 A CA 1.314 53.232 52.037 -0.199 0.000 0.645 346 A CB -0.666 18.237 19.000 -0.162 0.000 0.813 346 A HN 0.415 nan 8.150 nan 0.000 0.454 347 L N -1.625 119.340 121.223 -0.430 0.000 2.127 347 L HA -0.054 4.286 4.340 0.000 0.000 0.203 347 L C 3.088 179.748 176.870 -0.349 0.000 1.080 347 L CA 0.815 55.322 54.840 -0.555 0.000 0.768 347 L CB -0.458 41.184 42.059 -0.695 0.000 0.924 347 L HN 0.435 nan 8.230 nan 0.000 0.444 348 A N -0.564 122.133 122.820 -0.204 0.000 1.902 348 A HA -0.201 4.119 4.320 0.000 0.000 0.217 348 A C 2.287 179.848 177.584 -0.038 0.000 1.181 348 A CA 2.298 54.293 52.037 -0.070 0.000 0.623 348 A CB -0.908 18.046 19.000 -0.076 0.000 0.818 348 A HN 0.333 nan 8.150 nan 0.000 0.443 349 T N -1.496 113.019 114.554 -0.066 0.000 2.881 349 T HA -0.139 4.211 4.350 0.000 0.000 0.270 349 T C 1.797 176.495 174.700 -0.003 0.000 1.068 349 T CA 1.833 63.914 62.100 -0.032 0.000 1.131 349 T CB -0.362 68.484 68.868 -0.037 0.000 0.871 349 T HN 0.750 nan 8.240 nan 0.000 0.479 350 H N 0.574 119.556 119.070 -0.145 0.000 2.326 350 H HA 0.036 4.592 4.556 0.000 0.000 0.301 350 H C 2.169 177.500 175.328 0.006 0.000 1.081 350 H CA 1.225 57.192 56.048 -0.135 0.000 1.334 350 H CB -0.637 28.921 29.762 -0.339 0.000 1.385 350 H HN 0.038 nan 8.280 nan 0.000 0.504 351 V N 0.910 120.919 119.914 0.159 0.000 2.257 351 V HA -0.464 3.656 4.120 0.000 0.000 0.257 351 V C 1.590 177.713 176.094 0.049 0.000 1.077 351 V CA 2.596 65.055 62.300 0.264 0.000 1.063 351 V CB -0.595 31.370 31.823 0.237 0.000 0.664 351 V HN 0.656 nan 8.190 nan 0.000 0.450 352 N N 0.170 118.870 118.700 0.000 0.000 2.158 352 N HA -0.018 4.722 4.740 0.000 0.000 0.190 352 N C 0.500 175.961 175.510 -0.082 0.000 1.060 352 N CA 0.856 53.888 53.050 -0.030 0.000 0.872 352 N CB -0.162 38.314 38.487 -0.019 0.000 1.055 352 N HN 0.421 nan 8.380 nan 0.000 0.452 353 K N 0.870 121.217 120.400 -0.088 0.000 2.259 353 K HA 0.378 4.698 4.320 0.000 0.000 0.252 353 K C -2.980 173.537 176.600 -0.138 0.000 0.936 353 K CA -2.168 54.056 56.287 -0.106 0.000 0.810 353 K CB 1.506 33.975 32.500 -0.050 0.000 1.143 353 K HN -0.138 nan 8.250 nan 0.000 0.427 354 P HA -0.106 nan 4.420 nan 0.000 0.140 354 P C -0.220 177.184 177.300 0.175 0.000 0.817 354 P CA 0.610 63.689 63.100 -0.034 0.000 1.248 354 P CB -0.498 31.203 31.700 0.002 0.000 1.542 355 N N 2.327 121.261 118.700 0.390 0.000 2.421 355 N HA -0.054 4.686 4.740 0.000 0.000 0.201 355 N C 1.280 176.856 175.510 0.111 0.000 1.198 355 N CA 0.037 53.196 53.050 0.182 0.000 0.838 355 N CB -0.152 38.388 38.487 0.088 0.000 1.011 355 N HN 0.257 nan 8.380 nan 0.000 0.463 356 K N -0.248 120.250 120.400 0.163 0.000 2.032 356 K HA -0.394 3.926 4.320 0.000 0.000 0.225 356 K C 1.779 178.389 176.600 0.017 0.000 0.881 356 K CA 2.175 58.495 56.287 0.054 0.000 1.002 356 K CB -1.245 31.320 32.500 0.109 0.000 0.748 356 K HN 0.317 nan 8.250 nan 0.000 0.569 357 H N 0.755 119.812 119.070 -0.022 0.000 2.352 357 H HA -0.104 4.452 4.556 0.000 0.000 0.299 357 H C 2.240 177.543 175.328 -0.041 0.000 1.097 357 H CA 2.313 58.343 56.048 -0.031 0.000 1.311 357 H CB -0.263 29.486 29.762 -0.021 0.000 1.377 357 H HN 0.501 nan 8.280 nan 0.000 0.504 358 S N -0.384 115.364 115.700 0.079 0.000 2.368 358 S HA -0.099 4.371 4.470 0.000 0.000 0.225 358 S C 2.456 176.994 174.600 -0.103 0.000 1.030 358 S CA 1.235 59.434 58.200 -0.001 0.000 0.999 358 S CB -0.567 62.670 63.200 0.062 0.000 0.844 358 S HN 0.280 nan 8.310 nan 0.000 0.459 359 V N 2.010 121.854 119.914 -0.115 0.000 2.252 359 V HA -0.172 3.948 4.120 0.000 0.000 0.249 359 V C 2.436 178.494 176.094 -0.059 0.000 1.056 359 V CA 2.056 64.287 62.300 -0.116 0.000 1.022 359 V CB -0.733 30.946 31.823 -0.239 0.000 0.641 359 V HN 0.531 nan 8.190 nan 0.000 0.445 360 L N -0.151 120.987 121.223 -0.142 0.000 1.970 360 L HA -0.209 4.131 4.340 0.000 0.000 0.212 360 L C 2.389 179.114 176.870 -0.241 0.000 1.071 360 L CA 2.106 56.840 54.840 -0.175 0.000 0.751 360 L CB -0.978 40.963 42.059 -0.198 0.000 0.889 360 L HN 0.271 nan 8.230 nan 0.000 0.432 361 Q N -0.941 118.660 119.800 -0.332 0.000 2.297 361 Q HA -0.165 4.175 4.340 0.000 0.000 0.208 361 Q C 2.503 178.396 176.000 -0.178 0.000 0.981 361 Q CA 1.580 57.203 55.803 -0.300 0.000 0.876 361 Q CB -0.349 28.183 28.738 -0.344 0.000 0.921 361 Q HN 0.616 nan 8.270 nan 0.000 0.446 362 S N -1.197 114.436 115.700 -0.112 0.000 2.406 362 S HA -0.015 4.455 4.470 0.000 0.000 0.224 362 S C 1.510 176.073 174.600 -0.061 0.000 1.030 362 S CA 0.376 58.563 58.200 -0.021 0.000 0.958 362 S CB -0.102 63.143 63.200 0.075 0.000 0.811 362 S HN 0.364 nan 8.310 nan 0.000 0.489 363 L N 2.283 123.429 121.223 -0.129 0.000 2.005 363 L HA 0.090 4.430 4.340 0.000 0.000 0.207 363 L C 2.148 178.887 176.870 -0.218 0.000 1.072 363 L CA 1.886 56.538 54.840 -0.314 0.000 0.744 363 L CB -0.705 41.186 42.059 -0.281 0.000 0.895 363 L HN 0.151 nan 8.230 nan 0.000 0.433 364 K N -0.497 119.751 120.400 -0.254 0.000 2.160 364 K HA -0.180 4.140 4.320 0.000 0.000 0.206 364 K C 1.982 178.459 176.600 -0.204 0.000 1.047 364 K CA 1.307 57.398 56.287 -0.327 0.000 0.930 364 K CB -0.391 31.669 32.500 -0.734 0.000 0.720 364 K HN 0.486 nan 8.250 nan 0.000 0.450 365 A N 0.962 123.683 122.820 -0.164 0.000 1.873 365 A HA -0.198 4.122 4.320 0.000 0.000 0.215 365 A C 2.080 179.599 177.584 -0.108 0.000 1.186 365 A CA 1.212 53.182 52.037 -0.110 0.000 0.616 365 A CB -0.744 18.223 19.000 -0.055 0.000 0.823 365 A HN 0.402 nan 8.150 nan 0.000 0.442 366 Y N 0.644 120.818 120.300 -0.210 0.000 2.165 366 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 366 Y C 1.962 177.713 175.900 -0.249 0.000 1.155 366 Y CA 1.633 59.598 58.100 -0.225 0.000 1.164 366 Y CB -0.334 37.936 38.460 -0.317 0.000 0.978 366 Y HN 0.274 nan 8.280 nan 0.000 0.513 367 I N -0.202 120.106 120.570 -0.437 0.000 2.226 367 I HA -0.335 3.836 4.170 0.000 0.000 0.245 367 I C 2.700 178.534 176.117 -0.473 0.000 1.100 367 I CA 1.532 62.519 61.300 -0.523 0.000 1.374 367 I CB -0.444 37.371 38.000 -0.309 0.000 1.057 367 I HN 0.146 nan 8.210 nan 0.000 0.413 368 R N 0.561 120.788 120.500 -0.455 0.000 2.091 368 R HA -0.190 4.150 4.340 0.000 0.000 0.238 368 R C 2.410 178.551 176.300 -0.265 0.000 1.136 368 R CA 1.625 57.383 56.100 -0.570 0.000 0.959 368 R CB -0.306 29.727 30.300 -0.445 0.000 0.856 368 R HN 0.400 nan 8.270 nan 0.000 0.437 369 A N 1.034 123.692 122.820 -0.270 0.000 1.858 369 A HA -0.172 4.148 4.320 0.000 0.000 0.216 369 A C 1.929 179.374 177.584 -0.232 0.000 1.190 369 A CA 1.342 53.255 52.037 -0.206 0.000 0.617 369 A CB -0.389 18.499 19.000 -0.187 0.000 0.827 369 A HN 0.243 nan 8.150 nan 0.000 0.443 370 E N -0.455 119.502 120.200 -0.406 0.000 2.051 370 E HA -0.214 4.136 4.350 0.000 0.000 0.192 370 E C 1.986 178.494 176.600 -0.154 0.000 0.991 370 E CA 1.531 57.736 56.400 -0.324 0.000 0.799 370 E CB -0.323 29.067 29.700 -0.517 0.000 0.748 370 E HN 0.624 nan 8.360 nan 0.000 0.449 371 E N 0.876 121.006 120.200 -0.117 0.000 2.153 371 E HA -0.129 4.221 4.350 0.000 0.000 0.194 371 E C 2.083 178.715 176.600 0.053 0.000 0.988 371 E CA 0.923 57.358 56.400 0.060 0.000 0.811 371 E CB -0.003 29.852 29.700 0.259 0.000 0.746 371 E HN -0.087 nan 8.360 nan 0.000 0.466 372 K N 0.090 120.500 120.400 0.017 0.000 2.211 372 K HA -0.111 4.209 4.320 0.000 0.000 0.203 372 K C 1.667 178.211 176.600 -0.095 0.000 1.050 372 K CA 1.259 57.507 56.287 -0.064 0.000 0.945 372 K CB -0.538 31.915 32.500 -0.079 0.000 0.732 372 K HN 0.350 nan 8.250 nan 0.000 0.451 373 D N 0.577 120.952 120.400 -0.042 0.000 2.149 373 D HA -0.106 4.534 4.640 0.000 0.000 0.201 373 D C 2.062 178.377 176.300 0.025 0.000 0.972 373 D CA 1.190 55.191 54.000 0.001 0.000 0.835 373 D CB -0.102 40.689 40.800 -0.015 0.000 0.966 373 D HN 0.307 nan 8.370 nan 0.000 0.476 374 R N -0.161 120.347 120.500 0.013 0.000 2.062 374 R HA -0.080 4.260 4.340 0.000 0.000 0.231 374 R C 2.490 178.812 176.300 0.035 0.000 1.136 374 R CA 1.338 57.454 56.100 0.027 0.000 0.948 374 R CB -0.410 29.912 30.300 0.037 0.000 0.845 374 R HN 0.223 nan 8.270 nan 0.000 0.430 375 M N -0.224 119.381 119.600 0.008 0.000 2.149 375 M HA -0.233 4.247 4.480 0.000 0.000 0.261 375 M C 1.450 177.798 176.300 0.080 0.000 1.064 375 M CA 1.974 57.273 55.300 -0.001 0.000 1.102 375 M CB -0.301 32.249 32.600 -0.083 0.000 1.369 375 M HN 0.401 nan 8.290 nan 0.000 0.408 376 H N -0.755 118.322 119.070 0.011 0.000 2.395 376 H HA -0.073 4.483 4.556 0.000 0.000 0.299 376 H C 1.862 177.215 175.328 0.042 0.000 1.070 376 H CA 1.565 57.617 56.048 0.008 0.000 1.356 376 H CB 0.173 29.923 29.762 -0.020 0.000 1.401 376 H HN 0.460 nan 8.280 nan 0.000 0.524 377 T N 1.099 115.761 114.554 0.179 0.000 2.588 377 T HA -0.162 4.188 4.350 0.000 0.000 0.261 377 T C 2.180 176.984 174.700 0.174 0.000 1.069 377 T CA 0.990 63.182 62.100 0.154 0.000 1.172 377 T CB -0.545 68.368 68.868 0.075 0.000 0.863 377 T HN 0.169 nan 8.240 nan 0.000 0.408 378 L N 1.094 122.390 121.223 0.121 0.000 2.034 378 L HA -0.270 4.070 4.340 0.000 0.000 0.217 378 L C 2.479 179.468 176.870 0.200 0.000 1.077 378 L CA 1.700 56.629 54.840 0.147 0.000 0.769 378 L CB -0.795 41.319 42.059 0.092 0.000 0.890 378 L HN 0.412 nan 8.230 nan 0.000 0.435 379 N N -0.869 117.925 118.700 0.157 0.000 2.149 379 N HA -0.226 4.514 4.740 0.000 0.000 0.188 379 N C 1.963 177.551 175.510 0.131 0.000 1.019 379 N CA 0.847 53.976 53.050 0.131 0.000 0.857 379 N CB -0.086 38.479 38.487 0.130 0.000 0.997 379 N HN 0.247 nan 8.380 nan 0.000 0.426 380 R N -0.042 120.559 120.500 0.168 0.000 2.096 380 R HA -0.170 4.170 4.340 0.000 0.000 0.235 380 R C 2.007 178.442 176.300 0.224 0.000 1.127 380 R CA 1.135 57.325 56.100 0.151 0.000 0.968 380 R CB -0.244 30.163 30.300 0.178 0.000 0.861 380 R HN 0.325 nan 8.270 nan 0.000 0.440 381 Y N 0.839 121.275 120.300 0.226 0.000 2.333 381 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 381 Y C 2.508 178.474 175.900 0.110 0.000 1.144 381 Y CA 2.076 60.313 58.100 0.229 0.000 1.228 381 Y CB -0.425 38.141 38.460 0.175 0.000 0.985 381 Y HN 0.076 nan 8.280 nan 0.000 0.542 382 R N -0.791 119.735 120.500 0.044 0.000 2.062 382 R HA -0.129 4.211 4.340 0.000 0.000 0.229 382 R C 2.292 178.544 176.300 -0.080 0.000 1.128 382 R CA 1.940 58.003 56.100 -0.062 0.000 0.960 382 R CB -2.328 27.983 30.300 0.019 0.000 0.855 382 R HN 0.666 nan 8.270 nan 0.000 0.432 383 H N -0.033 119.019 119.070 -0.030 0.000 2.321 383 H HA 0.121 4.677 4.556 0.000 0.000 0.300 383 H C 2.399 177.688 175.328 -0.064 0.000 1.087 383 H CA 1.728 57.754 56.048 -0.036 0.000 1.319 383 H CB -0.351 29.400 29.762 -0.017 0.000 1.379 383 H HN 0.419 nan 8.280 nan 0.000 0.501 384 L N -0.262 120.917 121.223 -0.073 0.000 2.201 384 L HA -0.047 4.293 4.340 0.000 0.000 0.212 384 L C 2.890 179.685 176.870 -0.125 0.000 1.105 384 L CA 1.022 55.810 54.840 -0.088 0.000 0.775 384 L CB -0.309 41.705 42.059 -0.074 0.000 0.913 384 L HN 0.338 nan 8.230 nan 0.000 0.440 385 L N 0.066 121.159 121.223 -0.216 0.000 2.201 385 L HA -0.217 4.123 4.340 0.000 0.000 0.212 385 L C 2.990 179.778 176.870 -0.136 0.000 1.105 385 L CA 1.508 56.198 54.840 -0.251 0.000 0.775 385 L CB -0.501 41.319 42.059 -0.398 0.000 0.913 385 L HN 0.294 nan 8.230 nan 0.000 0.440 386 K N -0.600 119.738 120.400 -0.104 0.000 2.242 386 K HA 0.255 4.576 4.320 0.000 0.000 0.200 386 K C 1.945 178.515 176.600 -0.050 0.000 1.050 386 K CA 0.841 57.089 56.287 -0.066 0.000 0.981 386 K CB -0.483 31.986 32.500 -0.052 0.000 0.795 386 K HN 0.346 nan 8.250 nan 0.000 0.477 387 A N 0.627 123.416 122.820 -0.052 0.000 1.835 387 A HA 0.062 4.383 4.320 0.000 0.000 0.213 387 A C 1.134 178.694 177.584 -0.041 0.000 1.210 387 A CA 1.497 53.509 52.037 -0.041 0.000 0.605 387 A CB -0.173 18.801 19.000 -0.043 0.000 0.860 387 A HN 0.400 nan 8.150 nan 0.000 0.447 388 D N -1.192 119.179 120.400 -0.048 0.000 2.446 388 D HA 0.441 5.081 4.640 0.000 0.000 0.251 388 D C 0.519 176.798 176.300 -0.035 0.000 1.137 388 D CA 0.330 54.307 54.000 -0.038 0.000 0.890 388 D CB 1.111 41.889 40.800 -0.036 0.000 1.071 388 D HN 0.247 nan 8.370 nan 0.000 0.528 389 S N 1.955 117.636 115.700 -0.032 0.000 2.528 389 S HA -0.111 4.359 4.470 0.000 0.000 0.244 389 S C 2.135 176.734 174.600 -0.002 0.000 0.982 389 S CA 1.958 60.142 58.200 -0.027 0.000 0.953 389 S CB -0.214 62.973 63.200 -0.022 0.000 0.754 389 S HN 0.720 nan 8.310 nan 0.000 0.529 390 K N 0.477 120.876 120.400 -0.001 0.000 2.159 390 K HA 0.323 4.643 4.320 0.000 0.000 0.210 390 K C 2.062 178.676 176.600 0.023 0.000 1.026 390 K CA 1.239 57.533 56.287 0.013 0.000 0.959 390 K CB -1.748 30.754 32.500 0.003 0.000 0.890 390 K HN 0.458 nan 8.250 nan 0.000 0.459 391 E N 1.115 121.317 120.200 0.004 0.000 2.169 391 E HA -0.106 4.244 4.350 0.000 0.000 0.202 391 E C 2.430 179.055 176.600 0.041 0.000 1.016 391 E CA 2.476 58.876 56.400 0.001 0.000 0.817 391 E CB -1.306 28.371 29.700 -0.038 0.000 0.736 391 E HN 0.900 nan 8.360 nan 0.000 0.462 392 A N 0.968 123.814 122.820 0.043 0.000 1.859 392 A HA 0.125 4.445 4.320 0.000 0.000 0.217 392 A C 2.919 180.650 177.584 0.244 0.000 1.198 392 A CA 3.150 55.257 52.037 0.116 0.000 0.629 392 A CB -1.102 17.893 19.000 -0.007 0.000 0.830 392 A HN 1.301 nan 8.150 nan 0.000 0.446 393 A N -0.516 122.401 122.820 0.162 0.000 1.986 393 A HA 0.144 4.464 4.320 0.000 0.000 0.220 393 A C 2.110 179.787 177.584 0.155 0.000 1.171 393 A CA 1.942 54.077 52.037 0.163 0.000 0.640 393 A CB -0.848 18.210 19.000 0.096 0.000 0.811 393 A HN 1.295 nan 8.150 nan 0.000 0.451 394 A N -3.041 119.865 122.820 0.143 0.000 2.310 394 A HA 0.376 4.696 4.320 0.000 0.000 0.230 394 A C 1.177 178.894 177.584 0.220 0.000 1.294 394 A CA 0.701 52.816 52.037 0.131 0.000 0.898 394 A CB -0.449 18.601 19.000 0.084 0.000 0.917 394 A HN 0.639 nan 8.150 nan 0.000 0.491 395 Y N -0.996 119.352 120.300 0.079 0.000 2.640 395 Y HA 0.177 4.727 4.550 0.000 0.000 0.274 395 Y C 1.774 177.690 175.900 0.026 0.000 1.164 395 Y CA 0.516 58.661 58.100 0.075 0.000 1.189 395 Y CB -0.057 38.486 38.460 0.138 0.000 1.333 395 Y HN 0.232 nan 8.280 nan 0.000 0.494 396 K N 1.417 121.860 120.400 0.073 0.000 2.052 396 K HA -0.200 4.120 4.320 0.000 0.000 0.215 396 K C -0.834 175.653 176.600 -0.190 0.000 1.053 396 K CA 2.447 58.617 56.287 -0.195 0.000 0.934 396 K CB -1.127 31.340 32.500 -0.055 0.000 0.717 396 K HN 0.255 nan 8.250 nan 0.000 0.450 397 P HA -0.180 nan 4.420 nan 0.000 0.216 397 P C 0.988 178.244 177.300 -0.075 0.000 1.150 397 P CA 1.743 64.809 63.100 -0.056 0.000 0.843 397 P CB -0.143 31.547 31.700 -0.018 0.000 0.787 398 T N 0.210 114.691 114.554 -0.123 0.000 2.737 398 T HA -0.065 4.285 4.350 0.000 0.000 0.265 398 T C 2.051 176.604 174.700 -0.245 0.000 1.038 398 T CA 1.295 63.305 62.100 -0.149 0.000 1.144 398 T CB -0.988 67.782 68.868 -0.162 0.000 0.866 398 T HN -0.112 nan 8.240 nan 0.000 0.434 399 V N 1.595 121.206 119.914 -0.505 0.000 2.332 399 V HA -0.157 3.963 4.120 0.000 0.000 0.248 399 V C 2.370 178.311 176.094 -0.254 0.000 1.055 399 V CA 1.499 63.511 62.300 -0.480 0.000 1.038 399 V CB -0.644 30.794 31.823 -0.642 0.000 0.651 399 V HN 0.501 nan 8.190 nan 0.000 0.450 400 I N -0.755 119.689 120.570 -0.211 0.000 2.394 400 I HA -0.246 3.924 4.170 0.000 0.000 0.251 400 I C 2.499 178.594 176.117 -0.037 0.000 1.136 400 I CA 1.664 62.891 61.300 -0.121 0.000 1.425 400 I CB -0.606 37.334 38.000 -0.099 0.000 1.079 400 I HN 0.448 nan 8.210 nan 0.000 0.425 401 H N 1.661 120.688 119.070 -0.072 0.000 2.395 401 H HA -0.034 4.522 4.556 0.000 0.000 0.299 401 H C 2.359 177.739 175.328 0.087 0.000 1.070 401 H CA 1.249 57.313 56.048 0.026 0.000 1.356 401 H CB 0.251 30.038 29.762 0.040 0.000 1.401 401 H HN 0.241 nan 8.280 nan 0.000 0.524 402 R N 0.168 120.680 120.500 0.019 0.000 2.062 402 R HA -0.059 4.281 4.340 0.000 0.000 0.231 402 R C 2.743 179.029 176.300 -0.024 0.000 1.136 402 R CA 1.071 57.170 56.100 -0.002 0.000 0.948 402 R CB -0.207 30.087 30.300 -0.011 0.000 0.845 402 R HN 0.279 nan 8.270 nan 0.000 0.430 403 L N 0.156 121.350 121.223 -0.048 0.000 2.261 403 L HA -0.209 4.131 4.340 0.000 0.000 0.216 403 L C 2.642 179.486 176.870 -0.043 0.000 1.114 403 L CA 1.232 56.050 54.840 -0.037 0.000 0.777 403 L CB -0.331 41.694 42.059 -0.056 0.000 0.910 403 L HN 0.201 nan 8.230 nan 0.000 0.440 404 R N -1.031 119.412 120.500 -0.096 0.000 2.057 404 R HA -0.138 4.202 4.340 0.000 0.000 0.229 404 R C 2.302 178.480 176.300 -0.203 0.000 1.136 404 R CA 1.432 57.430 56.100 -0.170 0.000 0.952 404 R CB -0.258 29.884 30.300 -0.264 0.000 0.848 404 R HN 0.162 nan 8.270 nan 0.000 0.430 405 Y N 0.492 120.686 120.300 -0.178 0.000 2.352 405 Y HA -0.126 4.424 4.550 0.000 0.000 0.292 405 Y C 1.986 177.852 175.900 -0.058 0.000 1.136 405 Y CA 1.043 59.065 58.100 -0.131 0.000 1.227 405 Y CB -0.051 38.294 38.460 -0.193 0.000 0.991 405 Y HN 0.107 nan 8.280 nan 0.000 0.545 406 I N -0.370 120.249 120.570 0.082 0.000 2.179 406 I HA -0.312 3.859 4.170 0.000 0.000 0.242 406 I C 1.807 177.960 176.117 0.061 0.000 1.088 406 I CA 1.529 62.859 61.300 0.050 0.000 1.357 406 I CB -0.294 37.725 38.000 0.031 0.000 1.051 406 I HN 0.132 nan 8.210 nan 0.000 0.409 407 D N 0.816 121.274 120.400 0.098 0.000 2.117 407 D HA -0.142 4.498 4.640 0.000 0.000 0.197 407 D C 2.325 178.701 176.300 0.128 0.000 0.987 407 D CA 1.122 55.240 54.000 0.198 0.000 0.829 407 D CB -0.235 40.655 40.800 0.150 0.000 0.961 407 D HN 0.226 nan 8.370 nan 0.000 0.460 408 L N 0.223 121.467 121.223 0.037 0.000 1.994 408 L HA -0.167 4.173 4.340 0.000 0.000 0.208 408 L C 2.614 179.525 176.870 0.068 0.000 1.071 408 L CA 1.274 56.127 54.840 0.022 0.000 0.745 408 L CB -0.261 41.759 42.059 -0.066 0.000 0.892 408 L HN -0.006 nan 8.230 nan 0.000 0.431 409 R N -0.050 120.509 120.500 0.098 0.000 2.096 409 R HA -0.185 4.155 4.340 0.000 0.000 0.240 409 R C 2.238 178.596 176.300 0.095 0.000 1.139 409 R CA 1.591 57.761 56.100 0.116 0.000 0.952 409 R CB -0.431 29.963 30.300 0.157 0.000 0.854 409 R HN 0.356 nan 8.270 nan 0.000 0.436 410 I N 0.624 121.194 120.570 0.001 0.000 2.179 410 I HA -0.297 3.873 4.170 0.000 0.000 0.242 410 I C 1.756 177.791 176.117 -0.138 0.000 1.088 410 I CA 1.527 62.717 61.300 -0.184 0.000 1.357 410 I CB -0.456 37.099 38.000 -0.742 0.000 1.051 410 I HN 0.286 nan 8.210 nan 0.000 0.409 411 N N 0.528 119.231 118.700 0.006 0.000 2.120 411 N HA -0.135 4.605 4.740 0.000 0.000 0.188 411 N C 1.962 177.505 175.510 0.055 0.000 1.024 411 N CA 1.141 54.248 53.050 0.096 0.000 0.852 411 N CB -0.242 38.338 38.487 0.155 0.000 1.003 411 N HN 0.387 nan 8.380 nan 0.000 0.424 412 G N -0.244 108.582 108.800 0.044 0.000 2.422 412 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 412 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 412 G C 1.444 176.356 174.900 0.020 0.000 1.140 412 G CA 0.977 46.099 45.100 0.037 0.000 0.775 412 G HN 0.229 nan 8.290 nan 0.000 0.545 413 T N 0.975 115.519 114.554 -0.016 0.000 2.995 413 T HA 0.078 4.428 4.350 0.000 0.000 0.269 413 T C 2.285 176.968 174.700 -0.029 0.000 1.091 413 T CA 0.424 62.473 62.100 -0.085 0.000 1.128 413 T CB 0.009 68.705 68.868 -0.287 0.000 0.891 413 T HN 0.141 nan 8.240 nan 0.000 0.492 414 L N 0.497 121.714 121.223 -0.009 0.000 2.209 414 L HA 0.174 4.514 4.340 0.000 0.000 0.207 414 L C 2.889 179.804 176.870 0.076 0.000 1.094 414 L CA 0.606 55.466 54.840 0.033 0.000 0.790 414 L CB -0.452 41.637 42.059 0.049 0.000 0.932 414 L HN 0.196 nan 8.230 nan 0.000 0.447 415 A N -0.168 122.692 122.820 0.068 0.000 1.978 415 A HA -0.246 4.074 4.320 0.000 0.000 0.220 415 A C 2.218 179.851 177.584 0.082 0.000 1.170 415 A CA 1.592 53.670 52.037 0.068 0.000 0.636 415 A CB -0.553 18.479 19.000 0.054 0.000 0.810 415 A HN 0.376 nan 8.150 nan 0.000 0.448 416 M N -0.963 118.697 119.600 0.099 0.000 2.530 416 M HA -0.127 4.353 4.480 0.000 0.000 0.261 416 M C 1.357 177.744 176.300 0.145 0.000 1.067 416 M CA 0.842 56.209 55.300 0.112 0.000 1.071 416 M CB -0.342 32.333 32.600 0.124 0.000 1.405 416 M HN 0.333 nan 8.290 nan 0.000 0.478 417 L N -1.014 120.297 121.223 0.146 0.000 2.307 417 L HA -0.005 4.335 4.340 0.000 0.000 0.211 417 L C 2.214 179.184 176.870 0.166 0.000 1.099 417 L CA 0.902 55.841 54.840 0.165 0.000 0.816 417 L CB -0.447 41.684 42.059 0.120 0.000 0.952 417 L HN 0.144 nan 8.230 nan 0.000 0.455 418 R N 0.105 120.669 120.500 0.107 0.000 2.178 418 R HA -0.251 4.089 4.340 0.000 0.000 0.257 418 R C 1.439 177.768 176.300 0.048 0.000 1.163 418 R CA 1.810 57.950 56.100 0.067 0.000 0.981 418 R CB -0.627 29.699 30.300 0.044 0.000 0.878 418 R HN 0.370 nan 8.270 nan 0.000 0.454 419 D N -0.619 119.813 120.400 0.053 0.000 2.269 419 D HA -0.058 4.582 4.640 0.000 0.000 0.208 419 D C -0.039 176.119 176.300 -0.236 0.000 0.963 419 D CA 0.937 54.882 54.000 -0.092 0.000 0.864 419 D CB 0.073 40.788 40.800 -0.142 0.000 0.936 419 D HN 0.076 nan 8.370 nan 0.000 0.505 420 F N 1.421 121.383 119.950 0.021 0.000 2.395 420 F HA 0.228 4.755 4.527 0.000 0.000 0.347 420 F C -1.293 174.538 175.800 0.050 0.000 1.157 420 F CA -2.145 55.886 58.000 0.052 0.000 1.272 420 F CB 1.102 40.141 39.000 0.066 0.000 1.607 420 F HN -0.115 nan 8.300 nan 0.000 0.571 421 P HA -0.268 nan 4.420 nan 0.000 0.216 421 P C 0.913 178.283 177.300 0.116 0.000 1.154 421 P CA 2.217 65.361 63.100 0.074 0.000 0.865 421 P CB 0.131 31.848 31.700 0.028 0.000 0.789 422 D N 0.554 121.057 120.400 0.171 0.000 2.126 422 D HA -0.226 4.414 4.640 0.000 0.000 0.190 422 D C 2.237 178.714 176.300 0.295 0.000 1.001 422 D CA 1.168 55.308 54.000 0.233 0.000 0.841 422 D CB -1.337 39.615 40.800 0.255 0.000 0.949 422 D HN 0.255 nan 8.370 nan 0.000 0.446 423 L N -0.307 121.091 121.223 0.292 0.000 2.209 423 L HA 0.073 4.413 4.340 0.000 0.000 0.207 423 L C 2.217 179.161 176.870 0.123 0.000 1.094 423 L CA 1.075 56.038 54.840 0.205 0.000 0.790 423 L CB -0.328 41.764 42.059 0.055 0.000 0.932 423 L HN 0.065 nan 8.230 nan 0.000 0.447 424 E N -0.459 119.807 120.200 0.110 0.000 2.409 424 E HA -0.217 4.133 4.350 0.000 0.000 0.198 424 E C 2.038 178.628 176.600 -0.017 0.000 1.024 424 E CA 0.763 57.197 56.400 0.057 0.000 0.861 424 E CB 0.212 29.951 29.700 0.065 0.000 0.788 424 E HN 0.337 nan 8.360 nan 0.000 0.521 425 K N -0.745 119.600 120.400 -0.091 0.000 2.116 425 K HA -0.065 4.255 4.320 0.000 0.000 0.203 425 K C 1.311 177.633 176.600 -0.464 0.000 1.052 425 K CA 1.238 57.329 56.287 -0.326 0.000 0.952 425 K CB -0.288 31.904 32.500 -0.512 0.000 0.729 425 K HN 0.446 nan 8.250 nan 0.000 0.446 426 Y N -1.002 119.323 120.300 0.040 0.000 2.522 426 Y HA 0.230 4.780 4.550 0.000 0.000 0.277 426 Y C 2.175 178.088 175.900 0.021 0.000 1.104 426 Y CA 0.391 58.510 58.100 0.032 0.000 1.260 426 Y CB 0.434 38.914 38.460 0.034 0.000 1.151 426 Y HN -0.083 nan 8.280 nan 0.000 0.539 427 V N 0.177 120.170 119.914 0.131 0.000 2.446 427 V HA -0.151 3.969 4.120 0.000 0.000 0.244 427 V C 2.332 178.457 176.094 0.052 0.000 1.039 427 V CA 1.584 63.925 62.300 0.068 0.000 1.045 427 V CB -0.494 31.340 31.823 0.020 0.000 0.681 427 V HN 0.218 nan 8.190 nan 0.000 0.459 428 R N 1.510 122.038 120.500 0.047 0.000 2.097 428 R HA -0.166 4.174 4.340 0.000 0.000 0.236 428 R C 0.015 176.354 176.300 0.066 0.000 1.135 428 R CA 2.520 58.653 56.100 0.054 0.000 0.934 428 R CB -1.510 28.818 30.300 0.046 0.000 0.846 428 R HN 0.471 nan 8.270 nan 0.000 0.431 429 P HA -0.168 nan 4.420 nan 0.000 0.219 429 P C 1.241 178.590 177.300 0.081 0.000 1.146 429 P CA 1.484 64.619 63.100 0.059 0.000 0.808 429 P CB -0.103 31.619 31.700 0.036 0.000 0.779 430 I N 0.011 120.630 120.570 0.081 0.000 2.277 430 I HA -0.136 4.034 4.170 0.000 0.000 0.243 430 I C 2.645 178.834 176.117 0.120 0.000 1.094 430 I CA 1.240 62.593 61.300 0.089 0.000 1.393 430 I CB -0.823 37.214 38.000 0.061 0.000 1.078 430 I HN -0.098 nan 8.210 nan 0.000 0.417 431 A N 0.406 123.285 122.820 0.100 0.000 1.969 431 A HA -0.110 4.210 4.320 0.000 0.000 0.218 431 A C 2.395 180.127 177.584 0.246 0.000 1.169 431 A CA 1.405 53.520 52.037 0.130 0.000 0.635 431 A CB -0.748 18.283 19.000 0.051 0.000 0.810 431 A HN 0.248 nan 8.150 nan 0.000 0.445 432 V N -0.453 119.594 119.914 0.223 0.000 2.453 432 V HA -0.163 3.957 4.120 0.000 0.000 0.247 432 V C 2.697 178.930 176.094 0.232 0.000 1.048 432 V CA 2.304 64.775 62.300 0.285 0.000 1.049 432 V CB -0.999 30.939 31.823 0.193 0.000 0.672 432 V HN 0.600 nan 8.190 nan 0.000 0.457 433 T N -0.715 113.943 114.554 0.174 0.000 2.777 433 T HA -0.226 4.124 4.350 0.000 0.000 0.266 433 T C 1.785 176.592 174.700 0.179 0.000 1.040 433 T CA 1.888 64.067 62.100 0.132 0.000 1.141 433 T CB -0.392 68.543 68.868 0.112 0.000 0.868 433 T HN 0.552 nan 8.240 nan 0.000 0.444 434 Y N 0.393 120.766 120.300 0.122 0.000 2.274 434 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 434 Y C 2.178 178.220 175.900 0.236 0.000 1.145 434 Y CA 0.994 59.175 58.100 0.136 0.000 1.203 434 Y CB -0.284 38.223 38.460 0.077 0.000 0.984 434 Y HN 0.301 nan 8.280 nan 0.000 0.533 435 W N 2.040 123.356 121.300 0.026 0.000 2.378 435 W HA -0.135 4.525 4.660 0.000 0.000 0.313 435 W C 2.366 178.853 176.519 -0.053 0.000 1.197 435 W CA 2.149 59.474 57.345 -0.033 0.000 1.304 435 W CB -0.848 28.624 29.460 0.020 0.000 1.148 435 W HN 0.010 nan 8.180 nan 0.000 0.494 436 K N 0.624 121.031 120.400 0.012 0.000 2.063 436 K HA -0.202 4.119 4.320 0.000 0.000 0.208 436 K C 1.539 178.094 176.600 -0.074 0.000 1.048 436 K CA 2.189 58.389 56.287 -0.145 0.000 0.928 436 K CB -0.921 31.497 32.500 -0.137 0.000 0.713 436 K HN 0.062 nan 8.250 nan 0.000 0.442 437 D N -0.340 120.037 120.400 -0.037 0.000 2.097 437 D HA -0.170 4.470 4.640 0.000 0.000 0.195 437 D C 1.864 178.104 176.300 -0.100 0.000 0.989 437 D CA 1.041 55.007 54.000 -0.057 0.000 0.827 437 D CB -0.367 40.419 40.800 -0.023 0.000 0.966 437 D HN 0.284 nan 8.370 nan 0.000 0.456 438 Y N 1.563 121.681 120.300 -0.303 0.000 2.293 438 Y HA -0.126 4.424 4.550 0.000 0.000 0.291 438 Y C 2.417 178.230 175.900 -0.145 0.000 1.137 438 Y CA 1.448 59.356 58.100 -0.321 0.000 1.202 438 Y CB 0.037 38.156 38.460 -0.569 0.000 0.990 438 Y HN -0.186 nan 8.280 nan 0.000 0.537 439 R N 0.082 120.571 120.500 -0.019 0.000 2.090 439 R HA -0.140 4.200 4.340 0.000 0.000 0.228 439 R C 1.683 177.895 176.300 -0.147 0.000 1.110 439 R CA 1.750 57.813 56.100 -0.061 0.000 0.973 439 R CB -0.359 29.946 30.300 0.008 0.000 0.869 439 R HN 0.265 nan 8.270 nan 0.000 0.440 440 D N 0.735 121.056 120.400 -0.133 0.000 2.158 440 D HA -0.177 4.463 4.640 0.000 0.000 0.197 440 D C 1.621 177.836 176.300 -0.142 0.000 0.995 440 D CA 1.441 55.369 54.000 -0.120 0.000 0.846 440 D CB -0.005 40.737 40.800 -0.095 0.000 0.941 440 D HN 0.475 nan 8.370 nan 0.000 0.456 441 E N -0.053 120.025 120.200 -0.203 0.000 2.028 441 E HA -0.073 4.277 4.350 0.000 0.000 0.190 441 E C 2.355 178.809 176.600 -0.243 0.000 0.984 441 E CA 0.481 56.752 56.400 -0.215 0.000 0.800 441 E CB 0.140 29.685 29.700 -0.258 0.000 0.758 441 E HN 0.047 nan 8.360 nan 0.000 0.448 442 V N 0.230 119.914 119.914 -0.384 0.000 2.323 442 V HA -0.094 4.026 4.120 0.000 0.000 0.244 442 V C 1.307 177.292 176.094 -0.181 0.000 1.041 442 V CA 1.192 63.292 62.300 -0.332 0.000 1.025 442 V CB 0.315 31.821 31.823 -0.529 0.000 0.656 442 V HN 0.030 nan 8.190 nan 0.000 0.451 443 S N -0.116 115.495 115.700 -0.149 0.000 2.204 443 S HA 0.347 4.817 4.470 0.000 0.000 0.147 443 S C -1.589 172.971 174.600 -0.067 0.000 1.711 443 S CA -1.157 56.996 58.200 -0.078 0.000 1.274 443 S CB 0.608 63.779 63.200 -0.047 0.000 1.257 443 S HN 0.301 nan 8.310 nan 0.000 0.404 444 P HA 0.078 nan 4.420 nan 0.000 0.214 444 P C 0.745 178.019 177.300 -0.042 0.000 1.202 444 P CA 1.853 64.918 63.100 -0.058 0.000 0.781 444 P CB 0.131 31.801 31.700 -0.051 0.000 0.582 445 D N -1.325 119.056 120.400 -0.032 0.000 2.829 445 D HA 0.390 5.030 4.640 0.000 0.000 0.250 445 D C 0.912 177.205 176.300 -0.012 0.000 1.304 445 D CA 0.594 54.580 54.000 -0.023 0.000 1.197 445 D CB 0.200 40.983 40.800 -0.028 0.000 1.501 445 D HN 0.802 nan 8.370 nan 0.000 0.424 446 I N -5.042 115.521 120.570 -0.013 0.000 8.709 446 I HA 0.192 4.362 4.170 0.000 0.000 0.138 446 I C 0.286 176.399 176.117 -0.006 0.000 1.861 446 I CA 0.997 62.293 61.300 -0.007 0.000 2.037 446 I CB -1.126 36.874 38.000 -0.000 0.000 3.882 446 I HN 0.757 nan 8.210 nan 0.000 0.169 447 S N 3.996 119.692 115.700 -0.006 0.000 2.651 447 S HA 0.716 5.186 4.470 0.000 0.000 0.259 447 S C 1.610 176.208 174.600 -0.004 0.000 1.073 447 S CA 0.869 59.065 58.200 -0.006 0.000 1.090 447 S CB -0.030 63.165 63.200 -0.008 0.000 1.042 447 S HN 2.034 nan 8.310 nan 0.000 0.581 448 V N 0.758 120.670 119.914 -0.004 0.000 2.219 448 V HA 0.293 4.413 4.120 0.000 0.000 0.248 448 V C 1.146 177.238 176.094 -0.004 0.000 1.053 448 V CA 2.819 65.116 62.300 -0.005 0.000 1.009 448 V CB -1.093 30.727 31.823 -0.005 0.000 0.636 448 V HN 0.882 nan 8.190 nan 0.000 0.445 449 E N -1.986 118.212 120.200 -0.003 0.000 2.454 449 E HA 0.599 4.949 4.350 0.000 0.000 0.279 449 E C -0.689 175.911 176.600 0.001 0.000 1.029 449 E CA 0.404 56.802 56.400 -0.003 0.000 0.831 449 E CB 1.111 30.806 29.700 -0.007 0.000 1.405 449 E HN 1.917 nan 8.360 nan 0.000 0.463 450 D N -0.865 119.535 120.400 0.001 0.000 2.349 450 D HA 0.739 5.379 4.640 0.000 0.000 0.224 450 D C -0.097 176.207 176.300 0.007 0.000 1.323 450 D CA 0.930 54.935 54.000 0.009 0.000 0.917 450 D CB -0.198 40.612 40.800 0.017 0.000 1.524 450 D HN 1.757 nan 8.370 nan 0.000 0.505 451 S N 0.000 115.700 115.700 -0.001 0.000 2.498 451 S HA 0.000 4.470 4.470 0.000 0.000 0.327 451 S CA 0.000 nan 58.200 nan 0.000 1.107 451 S CB 0.000 nan 63.200 nan 0.000 0.593 451 S HN 0.000 nan 8.310 nan 0.000 0.517