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 3e54_1_B DATA FIRST_RESID 204 DATA SEQUENCE EEDFKEGYIL GFIEAEGSFS VSIKFQRDVF GGVRLDPVFS ITQKNREVLE DATA SEQUENCE AIKEHLGIGR IMEKAGQPNT YVYVVDNFNE LVKLINFLNK YADFMIVKKR DATA SEQUENCE QFLMFREIAN GLVNGEHLHI NGLKRLVKLA YELTKESEKG YRKYDLNHVL DATA SEQUENCE SIIDKWDLG 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 204 E HA 0.000 nan 4.350 nan 0.000 0.291 204 E C 0.000 176.696 176.600 0.159 0.000 1.382 204 E CA 0.000 56.456 56.400 0.093 0.000 0.976 204 E CB 0.000 29.761 29.700 0.101 0.000 0.812 205 E N 1.124 121.408 120.200 0.139 0.000 2.268 205 E HA -0.149 4.203 4.350 0.004 0.000 0.195 205 E C 0.862 177.570 176.600 0.180 0.000 0.995 205 E CA 1.457 57.961 56.400 0.173 0.000 0.836 205 E CB 0.222 30.020 29.700 0.163 0.000 0.763 205 E HN 0.508 nan 8.360 nan 0.000 0.491 206 D N -0.786 119.711 120.400 0.162 0.000 2.117 206 D HA -0.136 4.506 4.640 0.004 0.000 0.198 206 D C 1.418 177.786 176.300 0.114 0.000 0.982 206 D CA 0.707 54.791 54.000 0.140 0.000 0.828 206 D CB -0.285 40.596 40.800 0.134 0.000 0.967 206 D HN 0.242 nan 8.370 nan 0.000 0.464 207 F N 1.755 121.717 119.950 0.019 0.000 2.126 207 F HA -0.156 4.374 4.527 0.005 0.000 0.299 207 F C 2.124 177.934 175.800 0.016 0.000 1.096 207 F CA 1.476 59.484 58.000 0.014 0.000 1.255 207 F CB -0.035 38.972 39.000 0.011 0.000 0.997 207 F HN -0.190 nan 8.300 nan 0.000 0.479 208 K N 0.243 120.665 120.400 0.037 0.000 2.097 208 K HA -0.175 4.148 4.320 0.004 0.000 0.206 208 K C 1.936 178.424 176.600 -0.187 0.000 1.049 208 K CA 1.643 57.861 56.287 -0.114 0.000 0.933 208 K CB -0.180 32.298 32.500 -0.037 0.000 0.717 208 K HN 0.361 nan 8.250 nan 0.000 0.442 209 E N -0.719 119.413 120.200 -0.114 0.000 2.204 209 E HA -0.110 4.243 4.350 0.004 0.000 0.194 209 E C 1.884 178.347 176.600 -0.227 0.000 0.989 209 E CA 1.087 57.422 56.400 -0.107 0.000 0.824 209 E CB 0.055 29.721 29.700 -0.058 0.000 0.756 209 E HN 0.502 nan 8.360 nan 0.000 0.477 210 G N 0.243 108.892 108.800 -0.251 0.000 2.464 210 G HA2 -0.244 3.719 3.960 0.004 0.000 0.217 210 G HA3 -0.244 3.719 3.960 0.004 0.000 0.217 210 G C 1.408 176.189 174.900 -0.198 0.000 1.138 210 G CA 0.161 45.117 45.100 -0.241 0.000 0.793 210 G HN 0.256 nan 8.290 nan 0.000 0.539 211 Y N 1.177 121.244 120.300 -0.389 0.000 2.163 211 Y HA -0.039 4.514 4.550 0.005 0.000 0.288 211 Y C 2.494 178.317 175.900 -0.129 0.000 1.136 211 Y CA 1.303 59.220 58.100 -0.306 0.000 1.147 211 Y CB -0.084 38.149 38.460 -0.378 0.000 0.987 211 Y HN 0.156 nan 8.280 nan 0.000 0.509 212 I N -0.347 120.212 120.570 -0.017 0.000 2.113 212 I HA -0.312 3.861 4.170 0.004 0.000 0.238 212 I C 2.495 178.620 176.117 0.015 0.000 1.070 212 I CA 1.138 62.417 61.300 -0.034 0.000 1.332 212 I CB -0.623 37.316 38.000 -0.103 0.000 1.044 212 I HN 0.296 nan 8.210 nan 0.000 0.402 213 L N 1.231 122.462 121.223 0.014 0.000 2.043 213 L HA -0.204 4.139 4.340 0.004 0.000 0.212 213 L C 2.383 179.257 176.870 0.008 0.000 1.075 213 L CA 2.539 57.400 54.840 0.035 0.000 0.752 213 L CB -1.586 40.452 42.059 -0.035 0.000 0.891 213 L HN 0.334 nan 8.230 nan 0.000 0.432 214 G N -1.272 107.501 108.800 -0.046 0.000 2.402 214 G HA2 -0.337 3.626 3.960 0.004 0.000 0.216 214 G HA3 -0.337 3.626 3.960 0.004 0.000 0.216 214 G C 1.533 176.379 174.900 -0.091 0.000 1.162 214 G CA 0.649 45.705 45.100 -0.073 0.000 0.777 214 G HN 0.397 nan 8.290 nan 0.000 0.539 215 F N 1.133 120.920 119.950 -0.272 0.000 2.171 215 F HA 0.039 4.569 4.527 0.004 0.000 0.300 215 F C 2.534 178.269 175.800 -0.108 0.000 1.090 215 F CA 1.085 58.933 58.000 -0.254 0.000 1.293 215 F CB 0.021 38.818 39.000 -0.337 0.000 1.013 215 F HN 0.056 nan 8.300 nan 0.000 0.486 216 I N -0.306 120.365 120.570 0.169 0.000 2.315 216 I HA -0.238 3.934 4.170 0.004 0.000 0.248 216 I C 2.230 178.407 176.117 0.099 0.000 1.117 216 I CA 1.158 62.568 61.300 0.185 0.000 1.404 216 I CB -0.535 37.623 38.000 0.263 0.000 1.071 216 I HN 0.156 nan 8.210 nan 0.000 0.419 217 E N 1.075 121.300 120.200 0.043 0.000 2.077 217 E HA -0.211 4.142 4.350 0.004 0.000 0.193 217 E C 2.309 178.879 176.600 -0.051 0.000 0.989 217 E CA 1.522 57.928 56.400 0.009 0.000 0.800 217 E CB -0.087 29.587 29.700 -0.043 0.000 0.746 217 E HN 0.510 nan 8.360 nan 0.000 0.452 218 A N 1.295 124.035 122.820 -0.135 0.000 1.854 218 A HA -0.132 4.191 4.320 0.004 0.000 0.214 218 A C 1.516 178.980 177.584 -0.200 0.000 1.192 218 A CA 1.169 53.089 52.037 -0.196 0.000 0.611 218 A CB -0.046 18.766 19.000 -0.314 0.000 0.832 218 A HN 0.131 nan 8.150 nan 0.000 0.442 219 E N -0.781 119.266 120.200 -0.255 0.000 2.812 219 E HA 0.268 4.620 4.350 0.004 0.000 0.211 219 E C 0.446 176.963 176.600 -0.138 0.000 0.986 219 E CA -0.133 56.144 56.400 -0.205 0.000 1.119 219 E CB 0.766 30.293 29.700 -0.288 0.000 1.046 219 E HN 0.463 nan 8.360 nan 0.000 0.474 220 G N 0.764 109.504 108.800 -0.101 0.000 2.537 220 G HA2 0.330 4.293 3.960 0.004 0.000 0.273 220 G HA3 0.330 4.293 3.960 0.004 0.000 0.273 220 G C -0.572 174.130 174.900 -0.330 0.000 1.189 220 G CA -0.251 44.728 45.100 -0.200 0.000 0.881 220 G HN 0.041 nan 8.290 nan 0.000 0.535 221 S N -0.508 114.763 115.700 -0.715 0.000 2.672 221 S HA 0.596 5.068 4.470 0.004 0.000 0.291 221 S C -1.416 172.759 174.600 -0.709 0.000 1.145 221 S CA -0.687 57.193 58.200 -0.532 0.000 1.013 221 S CB 0.352 63.322 63.200 -0.382 0.000 1.017 221 S HN 0.343 nan 8.310 nan 0.000 0.487 222 F N 3.169 123.017 119.950 -0.170 0.000 2.361 222 F HA 0.602 5.132 4.527 0.004 0.000 0.364 222 F C 0.683 176.489 175.800 0.010 0.000 1.117 222 F CA -0.389 57.442 58.000 -0.283 0.000 1.071 222 F CB 1.802 40.580 39.000 -0.370 0.000 1.188 222 F HN 0.463 nan 8.300 nan 0.000 0.464 223 S N 2.534 118.407 115.700 0.289 0.000 2.548 223 S HA 0.842 5.314 4.470 0.004 0.000 0.286 223 S C -1.401 173.358 174.600 0.265 0.000 1.098 223 S CA -0.550 57.784 58.200 0.223 0.000 0.930 223 S CB 1.555 64.782 63.200 0.045 0.000 1.070 223 S HN 0.277 nan 8.310 nan 0.000 0.480 224 V N 3.842 123.813 119.914 0.096 0.000 2.398 224 V HA 0.433 4.556 4.120 0.004 0.000 0.282 224 V C -0.092 175.955 176.094 -0.079 0.000 1.014 224 V CA -0.651 61.643 62.300 -0.009 0.000 0.838 224 V CB 1.240 33.019 31.823 -0.072 0.000 1.018 224 V HN 0.879 nan 8.190 nan 0.000 0.432 225 S N 5.059 120.712 115.700 -0.077 0.000 2.601 225 S HA 0.651 5.124 4.470 0.004 0.000 0.271 225 S C -0.138 174.389 174.600 -0.122 0.000 1.305 225 S CA -0.331 57.807 58.200 -0.103 0.000 1.022 225 S CB 1.179 64.338 63.200 -0.069 0.000 0.940 225 S HN 0.539 nan 8.310 nan 0.000 0.525 226 I N 2.278 122.766 120.570 -0.136 0.000 2.378 226 I HA 0.379 4.552 4.170 0.004 0.000 0.291 226 I C -0.364 175.585 176.117 -0.279 0.000 0.992 226 I CA -0.428 60.737 61.300 -0.225 0.000 1.154 226 I CB 1.397 39.282 38.000 -0.193 0.000 1.315 226 I HN 0.380 nan 8.210 nan 0.000 0.448 227 K N 6.505 126.690 120.400 -0.358 0.000 2.507 227 K HA 0.455 4.777 4.320 0.004 0.000 0.252 227 K C -1.363 175.012 176.600 -0.374 0.000 0.943 227 K CA -0.593 55.550 56.287 -0.240 0.000 0.808 227 K CB 1.987 34.441 32.500 -0.077 0.000 1.142 227 K HN 0.266 nan 8.250 nan 0.000 0.426 228 F N 2.478 122.437 119.950 0.015 0.000 2.439 228 F HA 0.163 4.691 4.527 0.001 0.000 0.356 228 F C 0.614 176.408 175.800 -0.010 0.000 1.161 228 F CA -0.239 57.746 58.000 -0.025 0.000 1.151 228 F CB 0.664 39.633 39.000 -0.052 0.000 1.222 228 F HN 0.348 nan 8.300 nan 0.000 0.558 229 Q N 3.581 123.413 119.800 0.053 0.000 2.339 229 Q HA 0.307 4.650 4.340 0.004 0.000 0.268 229 Q C 0.925 176.955 176.000 0.051 0.000 1.027 229 Q CA -0.623 55.211 55.803 0.052 0.000 0.759 229 Q CB 0.950 29.697 28.738 0.015 0.000 1.244 229 Q HN 0.652 nan 8.270 nan 0.000 0.464 230 R N 1.348 121.905 120.500 0.094 0.000 2.211 230 R HA -0.155 4.188 4.340 0.004 0.000 0.240 230 R C 0.495 176.904 176.300 0.181 0.000 1.144 230 R CA 1.601 57.783 56.100 0.135 0.000 0.992 230 R CB 0.092 30.466 30.300 0.125 0.000 0.869 230 R HN 0.614 nan 8.270 nan 0.000 0.462 231 D N -0.516 119.964 120.400 0.132 0.000 2.342 231 D HA 0.032 4.675 4.640 0.004 0.000 0.221 231 D C 0.323 176.710 176.300 0.145 0.000 1.101 231 D CA -0.130 53.967 54.000 0.162 0.000 0.837 231 D CB 0.138 41.005 40.800 0.112 0.000 0.938 231 D HN -0.114 nan 8.370 nan 0.000 0.508 232 V N 0.611 120.556 119.914 0.051 0.000 2.966 232 V HA 0.342 4.464 4.120 0.004 0.000 0.317 232 V C -0.560 175.393 176.094 -0.235 0.000 1.070 232 V CA -1.202 61.085 62.300 -0.022 0.000 1.008 232 V CB 1.848 33.636 31.823 -0.058 0.000 1.070 232 V HN 0.131 nan 8.190 nan 0.000 0.457 233 F N 3.848 123.592 119.950 -0.343 0.000 2.541 233 F HA 0.491 5.021 4.527 0.005 0.000 0.378 233 F C 1.174 176.340 175.800 -1.057 0.000 1.068 233 F CA 1.323 58.895 58.000 -0.714 0.000 1.199 233 F CB 0.471 39.293 39.000 -0.296 0.000 1.091 233 F HN 0.801 nan 8.300 nan 0.000 0.555 234 G N 3.135 110.286 108.800 -2.748 0.000 2.199 234 G HA2 -0.171 3.792 3.960 0.004 0.000 0.254 234 G HA3 -0.171 3.792 3.960 0.004 0.000 0.254 234 G C 1.180 175.426 174.900 -1.089 0.000 0.982 234 G CA 0.385 44.540 45.100 -1.574 0.000 0.632 234 G HN 2.108 nan 8.290 nan 0.000 0.529 235 G N -2.153 105.919 108.800 -1.213 0.000 2.168 235 G HA2 0.021 3.984 3.960 0.004 0.000 0.263 235 G HA3 0.021 3.984 3.960 0.004 0.000 0.263 235 G C 0.329 175.081 174.900 -0.247 0.000 0.977 235 G CA 1.045 45.852 45.100 -0.488 0.000 0.659 235 G HN 1.793 nan 8.290 nan 0.000 0.533 236 V N 0.382 120.102 119.914 -0.324 0.000 2.686 236 V HA 0.695 4.818 4.120 0.004 0.000 0.306 236 V C 0.227 176.173 176.094 -0.246 0.000 1.065 236 V CA -1.059 61.059 62.300 -0.304 0.000 0.894 236 V CB 1.976 33.625 31.823 -0.290 0.000 1.004 236 V HN 0.392 nan 8.190 nan 0.000 0.424 237 R N 3.486 123.838 120.500 -0.246 0.000 2.711 237 R HA 0.760 5.103 4.340 0.004 0.000 0.284 237 R C -1.690 174.501 176.300 -0.182 0.000 0.968 237 R CA -0.752 55.253 56.100 -0.157 0.000 0.924 237 R CB 1.778 32.016 30.300 -0.103 0.000 1.162 237 R HN 0.654 nan 8.270 nan 0.000 0.465 238 L N 2.603 123.729 121.223 -0.163 0.000 2.322 238 L HA 0.354 4.696 4.340 0.004 0.000 0.281 238 L C -0.647 176.139 176.870 -0.139 0.000 1.014 238 L CA -0.622 54.117 54.840 -0.169 0.000 0.815 238 L CB 1.866 43.806 42.059 -0.199 0.000 1.247 238 L HN 0.461 nan 8.230 nan 0.000 0.421 239 D N 4.948 125.285 120.400 -0.106 0.000 2.469 239 D HA 0.303 4.945 4.640 0.004 0.000 0.251 239 D C -2.566 173.706 176.300 -0.047 0.000 1.173 239 D CA -1.463 52.506 54.000 -0.052 0.000 0.882 239 D CB 2.254 43.043 40.800 -0.019 0.000 1.129 239 D HN 0.119 nan 8.370 nan 0.000 0.549 240 P HA 0.198 nan 4.420 nan 0.000 0.281 240 P C -0.708 176.676 177.300 0.140 0.000 1.252 240 P CA -0.449 62.616 63.100 -0.057 0.000 0.778 240 P CB 1.521 33.017 31.700 -0.341 0.000 0.895 241 V N 5.102 125.200 119.914 0.307 0.000 2.655 241 V HA 0.300 4.422 4.120 0.004 0.000 0.301 241 V C -0.625 175.599 176.094 0.217 0.000 1.082 241 V CA -0.536 61.898 62.300 0.224 0.000 0.899 241 V CB 1.619 33.486 31.823 0.074 0.000 1.014 241 V HN 0.493 nan 8.190 nan 0.000 0.429 242 F N 5.043 124.995 119.950 0.003 0.000 2.421 242 F HA 0.861 5.390 4.527 0.004 0.000 0.337 242 F C 0.219 175.847 175.800 -0.286 0.000 1.105 242 F CA 0.138 57.957 58.000 -0.301 0.000 1.049 242 F CB 1.762 40.551 39.000 -0.352 0.000 1.139 242 F HN 0.597 nan 8.300 nan 0.000 0.479 243 S N 5.765 120.648 115.700 -1.361 0.000 2.565 243 S HA 0.762 5.235 4.470 0.004 0.000 0.269 243 S C -1.490 172.594 174.600 -0.860 0.000 1.153 243 S CA -0.925 56.729 58.200 -0.910 0.000 0.835 243 S CB 1.416 64.367 63.200 -0.416 0.000 1.122 243 S HN 0.664 nan 8.310 nan 0.000 0.462 244 I N 1.548 121.891 120.570 -0.378 0.000 2.534 244 I HA 0.411 4.584 4.170 0.004 0.000 0.288 244 I C -0.529 175.593 176.117 0.008 0.000 1.077 244 I CA -0.451 60.771 61.300 -0.130 0.000 1.051 244 I CB 2.539 40.605 38.000 0.110 0.000 1.234 244 I HN 0.670 nan 8.210 nan 0.000 0.425 245 T N 4.480 119.034 114.554 0.001 0.000 2.929 245 T HA 0.629 4.981 4.350 0.004 0.000 0.284 245 T C -0.645 174.112 174.700 0.096 0.000 1.014 245 T CA -0.581 61.541 62.100 0.037 0.000 1.051 245 T CB 1.682 70.543 68.868 -0.012 0.000 1.028 245 T HN 0.480 nan 8.240 nan 0.000 0.485 246 Q N 0.617 120.492 119.800 0.124 0.000 2.468 246 Q HA 0.282 4.625 4.340 0.004 0.000 0.263 246 Q C 0.105 176.207 176.000 0.169 0.000 0.979 246 Q CA -0.613 55.284 55.803 0.156 0.000 0.932 246 Q CB 1.216 30.084 28.738 0.217 0.000 1.462 246 Q HN 0.308 nan 8.270 nan 0.000 0.403 247 K N 0.870 121.350 120.400 0.135 0.000 2.025 247 K HA 0.019 4.342 4.320 0.004 0.000 0.207 247 K C 0.414 177.143 176.600 0.215 0.000 1.049 247 K CA 0.572 56.945 56.287 0.142 0.000 0.933 247 K CB 0.002 32.553 32.500 0.085 0.000 0.714 247 K HN 0.623 nan 8.250 nan 0.000 0.438 248 N N 2.151 120.944 118.700 0.154 0.000 2.410 248 N HA -0.067 4.675 4.740 0.004 0.000 0.281 248 N C 0.926 176.479 175.510 0.071 0.000 1.241 248 N CA 0.184 53.298 53.050 0.108 0.000 0.998 248 N CB 0.425 38.966 38.487 0.090 0.000 1.376 248 N HN 0.105 nan 8.380 nan 0.000 0.490 249 R N 3.403 123.909 120.500 0.010 0.000 2.127 249 R HA -0.153 4.189 4.340 0.004 0.000 0.238 249 R C 1.135 177.334 176.300 -0.167 0.000 1.134 249 R CA 1.527 57.505 56.100 -0.203 0.000 0.975 249 R CB 0.184 30.043 30.300 -0.735 0.000 0.865 249 R HN 0.618 nan 8.270 nan 0.000 0.447 250 E N -0.098 120.030 120.200 -0.120 0.000 2.035 250 E HA -0.270 4.083 4.350 0.004 0.000 0.204 250 E C 1.946 178.467 176.600 -0.133 0.000 1.025 250 E CA 1.818 58.151 56.400 -0.113 0.000 0.835 250 E CB -0.500 29.156 29.700 -0.073 0.000 0.764 250 E HN 0.199 nan 8.360 nan 0.000 0.457 251 V N 1.593 121.435 119.914 -0.121 0.000 2.453 251 V HA -0.251 3.872 4.120 0.004 0.000 0.252 251 V C 2.098 178.023 176.094 -0.282 0.000 1.068 251 V CA 1.585 63.765 62.300 -0.200 0.000 1.070 251 V CB -0.318 31.371 31.823 -0.224 0.000 0.664 251 V HN 0.255 nan 8.190 nan 0.000 0.461 252 L N -0.725 120.365 121.223 -0.222 0.000 2.141 252 L HA -0.141 4.201 4.340 0.004 0.000 0.209 252 L C 2.502 179.182 176.870 -0.316 0.000 1.094 252 L CA 1.743 56.422 54.840 -0.269 0.000 0.763 252 L CB -0.589 41.413 42.059 -0.095 0.000 0.908 252 L HN 0.340 nan 8.230 nan 0.000 0.437 253 E N 0.358 120.427 120.200 -0.218 0.000 2.077 253 E HA -0.185 4.168 4.350 0.004 0.000 0.193 253 E C 2.212 178.698 176.600 -0.189 0.000 0.989 253 E CA 1.372 57.664 56.400 -0.180 0.000 0.800 253 E CB -0.090 29.525 29.700 -0.142 0.000 0.746 253 E HN 0.441 nan 8.360 nan 0.000 0.452 254 A N 0.795 123.496 122.820 -0.198 0.000 1.829 254 A HA -0.221 4.102 4.320 0.004 0.000 0.216 254 A C 2.212 179.677 177.584 -0.198 0.000 1.207 254 A CA 1.708 53.641 52.037 -0.174 0.000 0.622 254 A CB -1.029 17.855 19.000 -0.194 0.000 0.846 254 A HN 0.254 nan 8.150 nan 0.000 0.447 255 I N 0.052 120.441 120.570 -0.300 0.000 2.147 255 I HA -0.403 3.769 4.170 0.004 0.000 0.245 255 I C 2.621 178.512 176.117 -0.377 0.000 1.059 255 I CA 2.332 63.414 61.300 -0.362 0.000 1.320 255 I CB -0.347 37.348 38.000 -0.509 0.000 1.021 255 I HN 0.510 nan 8.210 nan 0.000 0.415 256 K N 0.872 120.957 120.400 -0.525 0.000 2.057 256 K HA -0.247 4.076 4.320 0.004 0.000 0.207 256 K C 1.952 178.499 176.600 -0.087 0.000 1.049 256 K CA 1.824 57.930 56.287 -0.301 0.000 0.931 256 K CB -0.018 32.372 32.500 -0.183 0.000 0.714 256 K HN 0.132 nan 8.250 nan 0.000 0.440 257 E N -0.552 119.593 120.200 -0.093 0.000 2.274 257 E HA -0.127 4.226 4.350 0.004 0.000 0.194 257 E C 1.550 178.134 176.600 -0.027 0.000 0.996 257 E CA 0.996 57.368 56.400 -0.047 0.000 0.840 257 E CB -0.044 29.624 29.700 -0.052 0.000 0.772 257 E HN 0.507 nan 8.360 nan 0.000 0.491 258 H N -0.967 118.030 119.070 -0.121 0.000 2.465 258 H HA 0.190 4.748 4.556 0.004 0.000 0.289 258 H C 1.352 176.619 175.328 -0.102 0.000 1.022 258 H CA 0.768 56.755 56.048 -0.103 0.000 1.340 258 H CB 0.251 29.938 29.762 -0.126 0.000 1.437 258 H HN 0.074 nan 8.280 nan 0.000 0.539 259 L N -0.500 120.735 121.223 0.020 0.000 2.592 259 L HA 0.222 4.564 4.340 0.004 0.000 0.227 259 L C 1.561 178.431 176.870 0.000 0.000 1.127 259 L CA 0.433 55.257 54.840 -0.027 0.000 0.884 259 L CB 0.105 42.129 42.059 -0.059 0.000 1.065 259 L HN 0.579 nan 8.230 nan 0.000 0.457 260 G N 2.085 110.883 108.800 -0.003 0.000 2.269 260 G HA2 -0.312 3.651 3.960 0.004 0.000 0.277 260 G HA3 -0.312 3.651 3.960 0.004 0.000 0.277 260 G C 0.256 175.188 174.900 0.052 0.000 1.008 260 G CA 1.155 46.262 45.100 0.013 0.000 0.774 260 G HN 0.565 nan 8.290 nan 0.000 0.511 261 I N -5.291 115.337 120.570 0.096 0.000 3.195 261 I HA 0.859 5.031 4.170 0.004 0.000 0.313 261 I C 0.553 176.806 176.117 0.227 0.000 1.237 261 I CA -0.757 60.618 61.300 0.126 0.000 0.963 261 I CB 1.958 40.020 38.000 0.103 0.000 1.278 261 I HN 1.699 nan 8.210 nan 0.000 0.460 262 G N 2.183 111.071 108.800 0.147 0.000 2.756 262 G HA2 0.054 4.017 3.960 0.004 0.000 0.678 262 G HA3 0.054 4.017 3.960 0.004 0.000 0.678 262 G C -1.000 174.002 174.900 0.169 0.000 1.349 262 G CA -0.247 44.905 45.100 0.087 0.000 0.847 262 G HN 1.316 nan 8.290 nan 0.000 0.548 263 R N -1.322 119.238 120.500 0.099 0.000 2.855 263 R HA 0.866 5.209 4.340 0.004 0.000 0.266 263 R C -0.796 175.618 176.300 0.190 0.000 1.034 263 R CA -1.237 54.944 56.100 0.136 0.000 0.944 263 R CB 1.482 31.822 30.300 0.066 0.000 1.219 263 R HN 0.652 nan 8.270 nan 0.000 0.474 264 I N 1.805 122.472 120.570 0.161 0.000 2.569 264 I HA 0.515 4.688 4.170 0.004 0.000 0.296 264 I C -0.345 175.859 176.117 0.145 0.000 1.028 264 I CA -1.172 60.230 61.300 0.170 0.000 1.082 264 I CB 2.095 40.166 38.000 0.118 0.000 1.264 264 I HN 0.711 nan 8.210 nan 0.000 0.429 265 M N 2.170 121.882 119.600 0.186 0.000 2.622 265 M HA 0.580 5.063 4.480 0.004 0.000 0.276 265 M C -1.119 175.314 176.300 0.221 0.000 1.265 265 M CA -0.907 54.497 55.300 0.174 0.000 0.850 265 M CB 2.020 34.673 32.600 0.089 0.000 1.720 265 M HN 0.283 nan 8.290 nan 0.000 0.465 266 E N 1.690 121.965 120.200 0.125 0.000 2.366 266 E HA 0.188 4.541 4.350 0.004 0.000 0.266 266 E C -1.107 175.443 176.600 -0.082 0.000 1.051 266 E CA -0.272 56.071 56.400 -0.096 0.000 0.884 266 E CB 1.400 31.023 29.700 -0.128 0.000 1.006 266 E HN 0.479 nan 8.360 nan 0.000 0.417 267 K N 1.646 121.957 120.400 -0.147 0.000 2.312 267 K HA 0.255 4.578 4.320 0.004 0.000 0.287 267 K C -0.729 175.825 176.600 -0.077 0.000 1.062 267 K CA -0.400 55.834 56.287 -0.088 0.000 0.934 267 K CB 0.783 33.228 32.500 -0.092 0.000 1.027 267 K HN 0.497 nan 8.250 nan 0.000 0.478 268 A N 3.246 126.039 122.820 -0.044 0.000 2.520 268 A HA 0.357 4.680 4.320 0.004 0.000 0.245 268 A C 1.220 178.782 177.584 -0.036 0.000 1.072 268 A CA 0.776 52.793 52.037 -0.034 0.000 0.761 268 A CB -0.428 18.563 19.000 -0.016 0.000 1.004 268 A HN 1.140 nan 8.150 nan 0.000 0.499 269 G N 1.229 110.007 108.800 -0.037 0.000 2.205 269 G HA2 -0.253 3.710 3.960 0.004 0.000 0.261 269 G HA3 -0.253 3.710 3.960 0.004 0.000 0.261 269 G C 0.232 175.105 174.900 -0.044 0.000 0.980 269 G CA 0.753 45.833 45.100 -0.034 0.000 0.632 269 G HN 0.950 nan 8.290 nan 0.000 0.533 270 Q N 0.547 120.310 119.800 -0.062 0.000 3.122 270 Q HA 0.318 4.661 4.340 0.004 0.000 0.282 270 Q C -2.724 173.208 176.000 -0.113 0.000 0.947 270 Q CA -1.771 53.987 55.803 -0.075 0.000 0.812 270 Q CB 1.997 30.692 28.738 -0.072 0.000 1.333 270 Q HN 0.238 nan 8.270 nan 0.000 0.430 271 P HA -0.112 nan 4.420 nan 0.000 0.263 271 P C 0.066 177.279 177.300 -0.144 0.000 1.175 271 P CA 0.825 63.857 63.100 -0.113 0.000 0.761 271 P CB 0.399 32.061 31.700 -0.064 0.000 0.794 272 N N -0.120 118.449 118.700 -0.218 0.000 2.776 272 N HA -0.144 4.599 4.740 0.004 0.000 0.250 272 N C -1.084 174.238 175.510 -0.313 0.000 1.112 272 N CA 1.334 54.254 53.050 -0.218 0.000 0.733 272 N CB -1.482 36.974 38.487 -0.052 0.000 1.097 272 N HN 0.347 nan 8.380 nan 0.000 0.558 273 T N 0.368 114.610 114.554 -0.520 0.000 2.893 273 T HA 0.603 4.955 4.350 0.004 0.000 0.293 273 T C -0.898 173.416 174.700 -0.643 0.000 1.027 273 T CA -0.333 61.544 62.100 -0.371 0.000 0.988 273 T CB 1.211 69.981 68.868 -0.165 0.000 1.043 273 T HN 0.108 nan 8.240 nan 0.000 0.461 274 Y N 0.278 120.590 120.300 0.021 0.000 2.549 274 Y HA 0.711 5.264 4.550 0.004 0.000 0.339 274 Y C -0.233 175.686 175.900 0.031 0.000 1.053 274 Y CA -1.131 56.984 58.100 0.026 0.000 1.105 274 Y CB 1.595 40.073 38.460 0.031 0.000 1.258 274 Y HN 0.280 nan 8.280 nan 0.000 0.478 275 V N 1.685 121.711 119.914 0.187 0.000 2.483 275 V HA 0.201 4.324 4.120 0.004 0.000 0.297 275 V C -1.433 174.752 176.094 0.152 0.000 1.027 275 V CA -1.089 61.277 62.300 0.110 0.000 0.855 275 V CB 1.324 33.162 31.823 0.025 0.000 0.995 275 V HN 0.622 nan 8.190 nan 0.000 0.424 276 Y N 5.425 125.727 120.300 0.004 0.000 2.383 276 Y HA 0.678 5.230 4.550 0.005 0.000 0.344 276 Y C -0.511 175.373 175.900 -0.026 0.000 0.986 276 Y CA -0.759 57.343 58.100 0.003 0.000 1.175 276 Y CB 1.267 39.730 38.460 0.005 0.000 1.152 276 Y HN 0.428 nan 8.280 nan 0.000 0.511 277 V N 7.480 127.160 119.914 -0.389 0.000 2.604 277 V HA 0.517 4.640 4.120 0.004 0.000 0.305 277 V C -1.033 174.833 176.094 -0.380 0.000 1.043 277 V CA -0.999 61.084 62.300 -0.362 0.000 0.888 277 V CB 1.715 33.452 31.823 -0.144 0.000 0.995 277 V HN 0.559 nan 8.190 nan 0.000 0.429 278 V N 4.907 124.689 119.914 -0.220 0.000 2.419 278 V HA 0.560 4.682 4.120 0.004 0.000 0.287 278 V C -0.215 175.926 176.094 0.078 0.000 1.017 278 V CA -0.194 62.067 62.300 -0.066 0.000 0.844 278 V CB 1.559 33.364 31.823 -0.029 0.000 1.011 278 V HN 1.040 nan 8.190 nan 0.000 0.429 279 D N 3.795 124.243 120.400 0.080 0.000 2.480 279 D HA 0.079 4.722 4.640 0.004 0.000 0.243 279 D C 0.428 176.836 176.300 0.180 0.000 1.120 279 D CA 0.115 54.195 54.000 0.135 0.000 0.835 279 D CB -0.229 40.632 40.800 0.102 0.000 1.204 279 D HN 0.645 nan 8.370 nan 0.000 0.513 280 N N 0.318 119.117 118.700 0.164 0.000 2.453 280 N HA -0.030 4.713 4.740 0.004 0.000 0.253 280 N C 0.438 176.152 175.510 0.341 0.000 1.252 280 N CA -0.436 52.751 53.050 0.229 0.000 0.917 280 N CB 0.341 38.901 38.487 0.121 0.000 1.117 280 N HN -0.252 nan 8.380 nan 0.000 0.442 281 F N 0.219 120.183 119.950 0.022 0.000 2.120 281 F HA -0.176 4.354 4.527 0.005 0.000 0.300 281 F C 1.916 177.737 175.800 0.036 0.000 1.095 281 F CA 1.007 59.019 58.000 0.021 0.000 1.249 281 F CB -0.986 38.020 39.000 0.011 0.000 0.995 281 F HN 0.554 nan 8.300 nan 0.000 0.480 282 N N 0.609 119.453 118.700 0.241 0.000 2.013 282 N HA -0.201 4.541 4.740 0.004 0.000 0.195 282 N C 1.705 177.291 175.510 0.125 0.000 1.051 282 N CA 1.797 54.935 53.050 0.147 0.000 0.851 282 N CB -0.694 37.855 38.487 0.104 0.000 1.044 282 N HN 0.435 nan 8.380 nan 0.000 0.422 283 E N 0.676 120.948 120.200 0.121 0.000 2.153 283 E HA -0.121 4.231 4.350 0.004 0.000 0.194 283 E C 1.994 178.664 176.600 0.116 0.000 0.988 283 E CA 0.438 56.902 56.400 0.106 0.000 0.811 283 E CB -0.094 29.661 29.700 0.093 0.000 0.746 283 E HN 0.117 nan 8.360 nan 0.000 0.466 284 L N 0.823 122.127 121.223 0.134 0.000 2.042 284 L HA -0.177 4.166 4.340 0.004 0.000 0.210 284 L C 2.318 179.271 176.870 0.137 0.000 1.076 284 L CA 1.317 56.243 54.840 0.145 0.000 0.749 284 L CB -0.632 41.484 42.059 0.095 0.000 0.893 284 L HN -0.001 nan 8.230 nan 0.000 0.432 285 V N -0.737 119.242 119.914 0.109 0.000 2.295 285 V HA -0.304 3.818 4.120 0.004 0.000 0.246 285 V C 2.445 178.616 176.094 0.128 0.000 1.049 285 V CA 1.740 64.101 62.300 0.103 0.000 1.024 285 V CB -0.639 31.235 31.823 0.086 0.000 0.648 285 V HN 0.438 nan 8.190 nan 0.000 0.447 286 K N -0.122 120.352 120.400 0.122 0.000 2.097 286 K HA -0.123 4.200 4.320 0.004 0.000 0.206 286 K C 2.195 178.896 176.600 0.168 0.000 1.049 286 K CA 1.337 57.703 56.287 0.132 0.000 0.933 286 K CB -0.333 32.232 32.500 0.108 0.000 0.717 286 K HN 0.343 nan 8.250 nan 0.000 0.442 287 L N 1.317 122.625 121.223 0.141 0.000 1.989 287 L HA -0.217 4.126 4.340 0.004 0.000 0.211 287 L C 2.243 179.254 176.870 0.236 0.000 1.071 287 L CA 1.625 56.535 54.840 0.116 0.000 0.749 287 L CB -0.245 41.832 42.059 0.031 0.000 0.890 287 L HN 0.201 nan 8.230 nan 0.000 0.431 288 I N 0.180 120.919 120.570 0.282 0.000 2.208 288 I HA -0.374 3.799 4.170 0.004 0.000 0.245 288 I C 2.098 178.399 176.117 0.306 0.000 1.097 288 I CA 1.935 63.471 61.300 0.393 0.000 1.363 288 I CB -0.548 37.634 38.000 0.304 0.000 1.051 288 I HN 0.402 nan 8.210 nan 0.000 0.413 289 N N 0.344 119.175 118.700 0.217 0.000 2.094 289 N HA -0.258 4.485 4.740 0.004 0.000 0.191 289 N C 1.865 177.466 175.510 0.152 0.000 1.023 289 N CA 1.421 54.566 53.050 0.158 0.000 0.857 289 N CB -0.243 38.325 38.487 0.135 0.000 1.013 289 N HN 0.235 nan 8.380 nan 0.000 0.426 290 F N 1.681 121.682 119.950 0.086 0.000 2.051 290 F HA -0.102 4.427 4.527 0.004 0.000 0.296 290 F C 1.879 177.735 175.800 0.093 0.000 1.122 290 F CA 1.306 59.366 58.000 0.100 0.000 1.201 290 F CB -0.364 38.694 39.000 0.098 0.000 0.978 290 F HN -0.056 nan 8.300 nan 0.000 0.472 291 L N 0.386 121.682 121.223 0.120 0.000 2.131 291 L HA -0.257 4.086 4.340 0.004 0.000 0.210 291 L C 2.185 178.930 176.870 -0.208 0.000 1.092 291 L CA 1.028 55.763 54.840 -0.175 0.000 0.759 291 L CB -0.930 40.746 42.059 -0.638 0.000 0.903 291 L HN 0.234 nan 8.230 nan 0.000 0.435 292 N N 0.575 119.281 118.700 0.010 0.000 2.205 292 N HA -0.186 4.557 4.740 0.004 0.000 0.186 292 N C 1.700 177.141 175.510 -0.115 0.000 1.015 292 N CA 1.207 54.299 53.050 0.069 0.000 0.862 292 N CB -0.125 38.425 38.487 0.106 0.000 0.986 292 N HN 0.436 nan 8.380 nan 0.000 0.429 293 K N -0.004 120.215 120.400 -0.301 0.000 2.032 293 K HA -0.151 4.171 4.320 0.004 0.000 0.209 293 K C 1.042 177.221 176.600 -0.702 0.000 1.048 293 K CA 1.462 57.381 56.287 -0.614 0.000 0.927 293 K CB -0.201 31.671 32.500 -1.047 0.000 0.712 293 K HN 0.358 nan 8.250 nan 0.000 0.441 294 Y N -0.719 119.467 120.300 -0.189 0.000 2.467 294 Y HA 0.339 4.891 4.550 0.004 0.000 0.250 294 Y C 1.782 177.650 175.900 -0.053 0.000 1.155 294 Y CA -0.176 57.866 58.100 -0.097 0.000 1.249 294 Y CB -0.019 38.377 38.460 -0.107 0.000 1.146 294 Y HN -0.005 nan 8.280 nan 0.000 0.524 295 A N 0.553 123.371 122.820 -0.002 0.000 2.042 295 A HA -0.261 4.061 4.320 0.004 0.000 0.222 295 A C 1.894 179.516 177.584 0.065 0.000 1.167 295 A CA 2.304 54.344 52.037 0.004 0.000 0.649 295 A CB -0.497 18.568 19.000 0.109 0.000 0.809 295 A HN 0.419 nan 8.150 nan 0.000 0.457 296 D N -1.564 118.883 120.400 0.078 0.000 2.144 296 D HA -0.115 4.527 4.640 0.004 0.000 0.199 296 D C 1.389 177.787 176.300 0.163 0.000 0.984 296 D CA 1.201 55.260 54.000 0.099 0.000 0.834 296 D CB -0.224 40.623 40.800 0.079 0.000 0.955 296 D HN 0.544 nan 8.370 nan 0.000 0.465 297 F N 1.186 121.155 119.950 0.032 0.000 2.789 297 F HA 0.197 4.728 4.527 0.005 0.000 0.300 297 F C 0.843 176.654 175.800 0.019 0.000 1.132 297 F CA -0.141 57.877 58.000 0.030 0.000 1.404 297 F CB -0.246 38.780 39.000 0.043 0.000 1.114 297 F HN -0.259 nan 8.300 nan 0.000 0.584 298 M N 1.400 120.932 119.600 -0.112 0.000 2.327 298 M HA -0.032 4.450 4.480 0.004 0.000 0.353 298 M C 0.886 177.039 176.300 -0.246 0.000 1.539 298 M CA 0.627 55.811 55.300 -0.192 0.000 1.039 298 M CB 0.617 33.165 32.600 -0.087 0.000 1.967 298 M HN 0.161 nan 8.290 nan 0.000 0.459 299 I N 2.225 122.605 120.570 -0.317 0.000 3.196 299 I HA -0.052 4.121 4.170 0.004 0.000 0.248 299 I C 1.844 177.881 176.117 -0.133 0.000 1.105 299 I CA 0.250 61.403 61.300 -0.245 0.000 1.482 299 I CB -0.259 37.551 38.000 -0.316 0.000 1.400 299 I HN 0.487 nan 8.210 nan 0.000 0.464 300 V N 1.232 121.075 119.914 -0.118 0.000 2.295 300 V HA -0.226 3.897 4.120 0.004 0.000 0.246 300 V C 1.634 177.712 176.094 -0.026 0.000 1.049 300 V CA 1.936 64.198 62.300 -0.062 0.000 1.024 300 V CB -0.664 31.127 31.823 -0.053 0.000 0.648 300 V HN 0.371 nan 8.190 nan 0.000 0.447 301 K N -0.828 119.566 120.400 -0.012 0.000 2.478 301 K HA 0.173 4.496 4.320 0.004 0.000 0.205 301 K C 1.589 178.176 176.600 -0.021 0.000 1.033 301 K CA -0.210 56.088 56.287 0.019 0.000 1.091 301 K CB 0.417 32.993 32.500 0.127 0.000 0.844 301 K HN 0.264 nan 8.250 nan 0.000 0.507 302 K N 1.785 122.170 120.400 -0.024 0.000 2.044 302 K HA -0.193 4.130 4.320 0.004 0.000 0.210 302 K C 1.758 178.373 176.600 0.026 0.000 1.049 302 K CA 1.630 57.923 56.287 0.010 0.000 0.927 302 K CB 0.149 32.645 32.500 -0.006 0.000 0.713 302 K HN 0.092 nan 8.250 nan 0.000 0.443 303 R N 0.143 120.641 120.500 -0.004 0.000 2.073 303 R HA -0.158 4.185 4.340 0.004 0.000 0.234 303 R C 2.562 178.839 176.300 -0.037 0.000 1.134 303 R CA 1.909 58.000 56.100 -0.015 0.000 0.952 303 R CB -0.302 29.992 30.300 -0.009 0.000 0.850 303 R HN 0.233 nan 8.270 nan 0.000 0.433 304 Q N -0.019 119.756 119.800 -0.041 0.000 2.045 304 Q HA -0.208 4.134 4.340 0.004 0.000 0.206 304 Q C 1.793 177.687 176.000 -0.178 0.000 0.991 304 Q CA 1.993 57.763 55.803 -0.055 0.000 0.851 304 Q CB -0.425 28.313 28.738 -0.001 0.000 0.911 304 Q HN 0.284 nan 8.270 nan 0.000 0.418 305 F N 0.613 120.229 119.950 -0.557 0.000 2.069 305 F HA -0.212 4.318 4.527 0.005 0.000 0.298 305 F C 1.623 177.305 175.800 -0.196 0.000 1.113 305 F CA 1.438 59.028 58.000 -0.684 0.000 1.214 305 F CB -0.478 38.124 39.000 -0.663 0.000 0.978 305 F HN 0.022 nan 8.300 nan 0.000 0.474 306 L N -0.220 120.794 121.223 -0.349 0.000 2.043 306 L HA -0.319 4.024 4.340 0.004 0.000 0.212 306 L C 2.594 179.297 176.870 -0.278 0.000 1.075 306 L CA 2.043 56.668 54.840 -0.357 0.000 0.752 306 L CB -0.753 41.232 42.059 -0.122 0.000 0.891 306 L HN 0.288 nan 8.230 nan 0.000 0.432 307 M N -1.697 117.808 119.600 -0.158 0.000 2.200 307 M HA -0.178 4.305 4.480 0.004 0.000 0.265 307 M C 2.299 178.547 176.300 -0.087 0.000 1.066 307 M CA 1.617 56.860 55.300 -0.096 0.000 1.127 307 M CB -0.416 32.162 32.600 -0.036 0.000 1.379 307 M HN 0.146 nan 8.290 nan 0.000 0.420 308 F N 1.333 121.143 119.950 -0.233 0.000 2.102 308 F HA -0.186 4.343 4.527 0.004 0.000 0.298 308 F C 2.674 178.339 175.800 -0.225 0.000 1.105 308 F CA 1.736 59.640 58.000 -0.159 0.000 1.239 308 F CB -0.282 38.680 39.000 -0.063 0.000 0.991 308 F HN -0.047 nan 8.300 nan 0.000 0.474 309 R N 0.332 120.682 120.500 -0.251 0.000 2.083 309 R HA -0.253 4.090 4.340 0.004 0.000 0.237 309 R C 2.262 178.385 176.300 -0.295 0.000 1.137 309 R CA 2.010 57.901 56.100 -0.347 0.000 0.951 309 R CB -0.568 29.350 30.300 -0.636 0.000 0.851 309 R HN 0.342 nan 8.270 nan 0.000 0.434 310 E N 0.596 120.640 120.200 -0.259 0.000 2.097 310 E HA -0.194 4.158 4.350 0.004 0.000 0.196 310 E C 1.813 178.292 176.600 -0.202 0.000 1.000 310 E CA 1.915 58.201 56.400 -0.189 0.000 0.804 310 E CB -0.186 29.426 29.700 -0.146 0.000 0.740 310 E HN 0.517 nan 8.360 nan 0.000 0.454 311 I N -0.088 120.327 120.570 -0.258 0.000 2.233 311 I HA -0.169 4.003 4.170 0.004 0.000 0.243 311 I C 2.425 178.317 176.117 -0.375 0.000 1.093 311 I CA 0.803 61.931 61.300 -0.287 0.000 1.380 311 I CB -0.496 37.322 38.000 -0.303 0.000 1.067 311 I HN 0.195 nan 8.210 nan 0.000 0.413 312 A N 1.336 123.852 122.820 -0.506 0.000 1.873 312 A HA -0.286 4.037 4.320 0.004 0.000 0.218 312 A C 2.056 179.408 177.584 -0.387 0.000 1.193 312 A CA 2.498 54.212 52.037 -0.539 0.000 0.629 312 A CB -1.280 17.394 19.000 -0.544 0.000 0.826 312 A HN 0.502 nan 8.150 nan 0.000 0.447 313 N N -0.626 117.916 118.700 -0.264 0.000 2.069 313 N HA -0.130 4.612 4.740 0.004 0.000 0.191 313 N C 1.901 177.334 175.510 -0.130 0.000 1.031 313 N CA 0.913 53.865 53.050 -0.163 0.000 0.852 313 N CB -0.379 38.035 38.487 -0.120 0.000 1.018 313 N HN 0.517 nan 8.380 nan 0.000 0.423 314 G N 1.477 110.195 108.800 -0.137 0.000 2.469 314 G HA2 -0.234 3.729 3.960 0.004 0.000 0.219 314 G HA3 -0.234 3.729 3.960 0.004 0.000 0.219 314 G C 1.473 176.362 174.900 -0.018 0.000 1.150 314 G CA 0.703 45.758 45.100 -0.074 0.000 0.763 314 G HN 0.164 nan 8.290 nan 0.000 0.561 315 L N 0.060 121.204 121.223 -0.131 0.000 2.109 315 L HA -0.009 4.334 4.340 0.004 0.000 0.207 315 L C 2.942 179.870 176.870 0.096 0.000 1.086 315 L CA 0.133 54.918 54.840 -0.091 0.000 0.760 315 L CB -0.413 41.341 42.059 -0.508 0.000 0.910 315 L HN 0.070 nan 8.230 nan 0.000 0.437 316 V N 0.287 120.152 119.914 -0.081 0.000 2.407 316 V HA -0.239 3.883 4.120 0.004 0.000 0.248 316 V C 1.491 177.648 176.094 0.104 0.000 1.055 316 V CA 1.622 63.949 62.300 0.045 0.000 1.049 316 V CB -0.579 31.220 31.823 -0.039 0.000 0.662 316 V HN 0.554 nan 8.190 nan 0.000 0.455 317 N N 0.320 119.057 118.700 0.062 0.000 2.313 317 N HA 0.135 4.878 4.740 0.004 0.000 0.207 317 N C 1.451 177.000 175.510 0.065 0.000 1.141 317 N CA 0.859 53.941 53.050 0.055 0.000 0.830 317 N CB 0.540 39.045 38.487 0.030 0.000 1.008 317 N HN 0.546 nan 8.380 nan 0.000 0.481 318 G N 1.481 110.348 108.800 0.112 0.000 2.258 318 G HA2 -0.350 3.613 3.960 0.004 0.000 0.274 318 G HA3 -0.350 3.613 3.960 0.004 0.000 0.274 318 G C 0.882 175.751 174.900 -0.051 0.000 1.021 318 G CA 0.650 45.745 45.100 -0.009 0.000 0.798 318 G HN 0.448 nan 8.290 nan 0.000 0.507 319 E N -0.333 119.917 120.200 0.083 0.000 2.160 319 E HA -0.186 4.167 4.350 0.004 0.000 0.195 319 E C 2.010 178.507 176.600 -0.171 0.000 0.991 319 E CA 1.188 57.611 56.400 0.037 0.000 0.810 319 E CB -0.233 29.492 29.700 0.040 0.000 0.742 319 E HN 0.944 nan 8.360 nan 0.000 0.466 320 H N -0.220 118.758 119.070 -0.153 0.000 2.562 320 H HA 0.005 4.563 4.556 0.004 0.000 0.272 320 H C 1.365 176.629 175.328 -0.107 0.000 1.019 320 H CA 0.336 56.300 56.048 -0.140 0.000 1.160 320 H CB -0.039 29.681 29.762 -0.070 0.000 1.334 320 H HN 0.097 nan 8.280 nan 0.000 0.611 321 L N 1.712 122.631 121.223 -0.507 0.000 2.554 321 L HA 0.021 4.364 4.340 0.004 0.000 0.226 321 L C 0.902 177.326 176.870 -0.742 0.000 1.137 321 L CA 0.373 54.799 54.840 -0.690 0.000 0.863 321 L CB -0.729 41.015 42.059 -0.525 0.000 0.985 321 L HN 0.517 nan 8.230 nan 0.000 0.451 322 H N -3.874 115.083 119.070 -0.189 0.000 2.622 322 H HA 0.341 4.899 4.556 0.004 0.000 0.363 322 H C 1.136 176.685 175.328 0.368 0.000 1.151 322 H CA -1.002 55.107 56.048 0.102 0.000 1.184 322 H CB 1.163 30.941 29.762 0.026 0.000 1.643 322 H HN -0.216 nan 8.280 nan 0.000 0.531 323 I N 2.088 122.952 120.570 0.491 0.000 2.065 323 I HA -0.416 3.757 4.170 0.004 0.000 0.236 323 I C 2.126 178.302 176.117 0.098 0.000 1.028 323 I CA 2.047 63.480 61.300 0.222 0.000 1.299 323 I CB -0.972 37.130 38.000 0.170 0.000 1.015 323 I HN 0.723 nan 8.210 nan 0.000 0.396 324 N N 0.005 118.791 118.700 0.144 0.000 2.137 324 N HA -0.195 4.547 4.740 0.004 0.000 0.190 324 N C 1.956 177.463 175.510 -0.007 0.000 1.017 324 N CA 1.139 54.248 53.050 0.098 0.000 0.859 324 N CB -0.473 38.114 38.487 0.167 0.000 1.002 324 N HN 0.568 nan 8.380 nan 0.000 0.428 325 G N 1.443 110.093 108.800 -0.249 0.000 2.421 325 G HA2 -0.216 3.747 3.960 0.004 0.000 0.216 325 G HA3 -0.216 3.747 3.960 0.004 0.000 0.216 325 G C 1.489 176.256 174.900 -0.221 0.000 1.171 325 G CA 0.356 45.169 45.100 -0.477 0.000 0.775 325 G HN 0.160 nan 8.290 nan 0.000 0.543 326 L N 0.603 121.732 121.223 -0.155 0.000 2.017 326 L HA 0.054 4.397 4.340 0.004 0.000 0.208 326 L C 2.761 179.606 176.870 -0.042 0.000 1.073 326 L CA 2.031 56.850 54.840 -0.035 0.000 0.745 326 L CB -0.439 41.633 42.059 0.022 0.000 0.894 326 L HN 0.124 nan 8.230 nan 0.000 0.432 327 K N -0.735 119.642 120.400 -0.038 0.000 2.063 327 K HA -0.257 4.066 4.320 0.004 0.000 0.208 327 K C 2.312 178.898 176.600 -0.023 0.000 1.048 327 K CA 1.887 58.157 56.287 -0.029 0.000 0.928 327 K CB -0.310 32.181 32.500 -0.015 0.000 0.713 327 K HN 0.322 nan 8.250 nan 0.000 0.442 328 R N 1.338 121.823 120.500 -0.024 0.000 2.073 328 R HA -0.129 4.213 4.340 0.004 0.000 0.234 328 R C 2.253 178.540 176.300 -0.022 0.000 1.134 328 R CA 1.298 57.388 56.100 -0.017 0.000 0.952 328 R CB -0.285 30.007 30.300 -0.013 0.000 0.850 328 R HN 0.112 nan 8.270 nan 0.000 0.433 329 L N 0.142 121.342 121.223 -0.038 0.000 2.046 329 L HA -0.160 4.183 4.340 0.004 0.000 0.208 329 L C 2.495 179.349 176.870 -0.027 0.000 1.077 329 L CA 0.930 55.738 54.840 -0.052 0.000 0.747 329 L CB -0.501 41.510 42.059 -0.081 0.000 0.896 329 L HN 0.084 nan 8.230 nan 0.000 0.432 330 V N 0.177 120.085 119.914 -0.009 0.000 2.332 330 V HA -0.309 3.814 4.120 0.004 0.000 0.248 330 V C 2.540 178.712 176.094 0.132 0.000 1.055 330 V CA 1.878 64.208 62.300 0.051 0.000 1.038 330 V CB -0.523 31.315 31.823 0.026 0.000 0.651 330 V HN 0.440 nan 8.190 nan 0.000 0.450 331 K N -0.292 120.142 120.400 0.058 0.000 2.057 331 K HA -0.098 4.224 4.320 0.004 0.000 0.207 331 K C 2.081 178.739 176.600 0.095 0.000 1.049 331 K CA 1.287 57.612 56.287 0.063 0.000 0.931 331 K CB -0.316 32.190 32.500 0.010 0.000 0.714 331 K HN 0.341 nan 8.250 nan 0.000 0.440 332 L N 0.570 121.820 121.223 0.044 0.000 2.191 332 L HA -0.183 4.160 4.340 0.004 0.000 0.212 332 L C 2.482 179.372 176.870 0.033 0.000 1.103 332 L CA 0.790 55.644 54.840 0.022 0.000 0.769 332 L CB -0.484 41.561 42.059 -0.023 0.000 0.908 332 L HN 0.247 nan 8.230 nan 0.000 0.438 333 A N -0.911 121.941 122.820 0.052 0.000 1.897 333 A HA -0.205 4.117 4.320 0.004 0.000 0.215 333 A C 1.950 179.531 177.584 -0.004 0.000 1.181 333 A CA 1.160 53.201 52.037 0.007 0.000 0.620 333 A CB -0.645 18.344 19.000 -0.018 0.000 0.821 333 A HN 0.338 nan 8.150 nan 0.000 0.443 334 Y N 0.402 120.698 120.300 -0.006 0.000 2.373 334 Y HA -0.094 4.464 4.550 0.014 0.000 0.293 334 Y C 2.480 178.387 175.900 0.011 0.000 1.129 334 Y CA 1.360 59.466 58.100 0.010 0.000 1.226 334 Y CB 0.062 38.535 38.460 0.022 0.000 1.000 334 Y HN 0.279 nan 8.280 nan 0.000 0.549 335 E N 0.060 120.343 120.200 0.138 0.000 2.072 335 E HA -0.184 4.169 4.350 0.004 0.000 0.191 335 E C 2.373 178.999 176.600 0.044 0.000 0.985 335 E CA 0.613 57.059 56.400 0.078 0.000 0.801 335 E CB -0.624 29.106 29.700 0.051 0.000 0.750 335 E HN 0.437 nan 8.360 nan 0.000 0.452 336 L N 0.942 122.182 121.223 0.029 0.000 2.012 336 L HA -0.204 4.139 4.340 0.004 0.000 0.210 336 L C 2.263 179.138 176.870 0.008 0.000 1.073 336 L CA 1.604 56.458 54.840 0.023 0.000 0.748 336 L CB -0.475 41.604 42.059 0.032 0.000 0.891 336 L HN 0.179 nan 8.230 nan 0.000 0.431 337 T N -0.502 114.032 114.554 -0.034 0.000 2.759 337 T HA -0.221 4.131 4.350 0.004 0.000 0.269 337 T C 1.792 176.490 174.700 -0.003 0.000 1.042 337 T CA 1.296 63.363 62.100 -0.055 0.000 1.140 337 T CB -0.086 68.692 68.868 -0.151 0.000 0.864 337 T HN 0.318 nan 8.240 nan 0.000 0.455 338 K N 0.726 121.140 120.400 0.023 0.000 2.147 338 K HA -0.074 4.248 4.320 0.004 0.000 0.205 338 K C 2.213 178.830 176.600 0.028 0.000 1.049 338 K CA 0.882 57.191 56.287 0.037 0.000 0.936 338 K CB 0.018 32.548 32.500 0.051 0.000 0.722 338 K HN 0.287 nan 8.250 nan 0.000 0.446 339 E N 0.568 120.783 120.200 0.024 0.000 2.358 339 E HA -0.016 4.337 4.350 0.004 0.000 0.195 339 E C 0.695 177.309 176.600 0.024 0.000 1.010 339 E CA 0.276 56.689 56.400 0.023 0.000 0.856 339 E CB 0.242 29.956 29.700 0.023 0.000 0.795 339 E HN 0.020 nan 8.360 nan 0.000 0.504 340 S N 0.226 115.940 115.700 0.023 0.000 2.646 340 S HA 0.139 4.611 4.470 0.004 0.000 0.276 340 S C 0.935 175.548 174.600 0.021 0.000 1.222 340 S CA -0.552 57.661 58.200 0.023 0.000 1.014 340 S CB 1.239 64.449 63.200 0.017 0.000 0.991 340 S HN -0.080 nan 8.310 nan 0.000 0.533 341 E N 2.106 122.318 120.200 0.019 0.000 2.201 341 E HA 0.105 4.458 4.350 0.004 0.000 0.193 341 E C 0.718 177.335 176.600 0.029 0.000 0.957 341 E CA 0.523 56.934 56.400 0.019 0.000 0.858 341 E CB 0.078 29.784 29.700 0.010 0.000 0.816 341 E HN 0.625 nan 8.360 nan 0.000 0.475 342 K N 1.239 121.657 120.400 0.030 0.000 2.372 342 K HA 0.221 4.544 4.320 0.004 0.000 0.200 342 K C 0.841 177.496 176.600 0.091 0.000 1.022 342 K CA -0.060 56.258 56.287 0.051 0.000 1.125 342 K CB 1.172 33.691 32.500 0.031 0.000 0.855 342 K HN -0.076 nan 8.250 nan 0.000 0.524 343 G N 1.151 109.985 108.800 0.057 0.000 2.528 343 G HA2 0.424 4.387 3.960 0.004 0.000 0.289 343 G HA3 0.424 4.387 3.960 0.004 0.000 0.289 343 G C -0.802 174.158 174.900 0.100 0.000 1.192 343 G CA -0.336 44.770 45.100 0.010 0.000 0.921 343 G HN 0.225 nan 8.290 nan 0.000 0.512 344 Y N -2.068 118.207 120.300 -0.043 0.000 2.713 344 Y HA 0.793 5.345 4.550 0.003 0.000 0.335 344 Y C -0.915 174.948 175.900 -0.062 0.000 1.222 344 Y CA -1.718 56.358 58.100 -0.041 0.000 1.061 344 Y CB 1.226 39.667 38.460 -0.031 0.000 1.314 344 Y HN 0.465 nan 8.280 nan 0.000 0.453 345 R N 1.401 121.963 120.500 0.102 0.000 2.686 345 R HA 0.354 4.697 4.340 0.004 0.000 0.283 345 R C 0.141 176.554 176.300 0.188 0.000 0.978 345 R CA -1.008 55.114 56.100 0.037 0.000 0.897 345 R CB 2.297 32.593 30.300 -0.007 0.000 1.192 345 R HN 1.027 nan 8.270 nan 0.000 0.457 346 K N 1.011 121.498 120.400 0.145 0.000 2.103 346 K HA 0.018 4.341 4.320 0.004 0.000 0.204 346 K C -0.266 176.116 176.600 -0.364 0.000 1.052 346 K CA 1.481 57.695 56.287 -0.122 0.000 0.945 346 K CB 0.282 32.646 32.500 -0.227 0.000 0.722 346 K HN 0.388 nan 8.250 nan 0.000 0.443 347 Y N 0.824 121.266 120.300 0.237 0.000 2.562 347 Y HA 0.176 4.727 4.550 0.001 0.000 0.343 347 Y C -0.310 175.772 175.900 0.303 0.000 1.025 347 Y CA -1.832 56.385 58.100 0.195 0.000 1.082 347 Y CB 1.087 39.719 38.460 0.287 0.000 1.264 347 Y HN 0.125 nan 8.280 nan 0.000 0.478 348 D N 0.125 120.735 120.400 0.350 0.000 2.383 348 D HA 0.117 4.760 4.640 0.004 0.000 0.248 348 D C 0.963 177.330 176.300 0.113 0.000 1.170 348 D CA -0.568 53.589 54.000 0.263 0.000 0.977 348 D CB 0.809 41.692 40.800 0.138 0.000 1.120 348 D HN 0.443 nan 8.370 nan 0.000 0.481 349 L N 0.823 121.853 121.223 -0.321 0.000 1.990 349 L HA -0.214 4.129 4.340 0.004 0.000 0.213 349 L C 1.485 178.231 176.870 -0.208 0.000 1.072 349 L CA 1.945 56.388 54.840 -0.663 0.000 0.755 349 L CB -1.108 40.474 42.059 -0.796 0.000 0.889 349 L HN 0.412 nan 8.230 nan 0.000 0.432 350 N N -0.973 117.674 118.700 -0.089 0.000 2.149 350 N HA -0.268 4.475 4.740 0.004 0.000 0.188 350 N C 1.901 177.432 175.510 0.035 0.000 1.019 350 N CA 1.639 54.675 53.050 -0.022 0.000 0.857 350 N CB -0.541 37.949 38.487 0.005 0.000 0.997 350 N HN 0.646 nan 8.380 nan 0.000 0.426 351 H N 0.763 119.834 119.070 0.002 0.000 2.321 351 H HA 0.030 4.587 4.556 0.001 0.000 0.300 351 H C 1.919 177.261 175.328 0.025 0.000 1.087 351 H CA 1.406 57.466 56.048 0.020 0.000 1.319 351 H CB -0.194 29.610 29.762 0.070 0.000 1.379 351 H HN -0.092 nan 8.280 nan 0.000 0.501 352 V N 0.177 120.131 119.914 0.066 0.000 2.343 352 V HA -0.205 3.918 4.120 0.004 0.000 0.247 352 V C 2.414 178.492 176.094 -0.027 0.000 1.051 352 V CA 1.433 63.787 62.300 0.090 0.000 1.036 352 V CB -0.594 31.357 31.823 0.214 0.000 0.654 352 V HN 0.331 nan 8.190 nan 0.000 0.451 353 L N 1.033 122.226 121.223 -0.050 0.000 2.191 353 L HA -0.106 4.236 4.340 0.004 0.000 0.212 353 L C 2.629 179.463 176.870 -0.060 0.000 1.103 353 L CA 2.290 57.096 54.840 -0.056 0.000 0.769 353 L CB -1.047 40.977 42.059 -0.058 0.000 0.908 353 L HN 0.590 nan 8.230 nan 0.000 0.438 354 S N -1.991 113.657 115.700 -0.086 0.000 2.489 354 S HA 0.007 4.480 4.470 0.004 0.000 0.228 354 S C 1.943 176.480 174.600 -0.104 0.000 0.995 354 S CA 0.410 58.560 58.200 -0.083 0.000 0.934 354 S CB -0.412 62.743 63.200 -0.076 0.000 0.771 354 S HN 0.401 nan 8.310 nan 0.000 0.522 355 I N 1.047 121.528 120.570 -0.149 0.000 2.480 355 I HA 0.016 4.189 4.170 0.004 0.000 0.251 355 I C 2.259 178.364 176.117 -0.019 0.000 1.124 355 I CA 0.803 62.039 61.300 -0.107 0.000 1.444 355 I CB -0.232 37.697 38.000 -0.118 0.000 1.098 355 I HN 0.252 nan 8.210 nan 0.000 0.428 356 I N 0.752 121.296 120.570 -0.044 0.000 2.179 356 I HA -0.298 3.874 4.170 0.004 0.000 0.242 356 I C 2.030 178.161 176.117 0.024 0.000 1.088 356 I CA 1.381 62.650 61.300 -0.051 0.000 1.357 356 I CB -0.448 37.501 38.000 -0.086 0.000 1.051 356 I HN 0.234 nan 8.210 nan 0.000 0.409 357 D N 0.866 121.270 120.400 0.008 0.000 2.117 357 D HA -0.178 4.464 4.640 0.004 0.000 0.197 357 D C 2.120 178.443 176.300 0.039 0.000 0.987 357 D CA 1.205 55.219 54.000 0.023 0.000 0.829 357 D CB -0.134 40.668 40.800 0.002 0.000 0.961 357 D HN 0.086 nan 8.370 nan 0.000 0.460 358 K N -0.058 120.362 120.400 0.033 0.000 2.032 358 K HA -0.154 4.169 4.320 0.004 0.000 0.209 358 K C 1.806 178.445 176.600 0.066 0.000 1.048 358 K CA 0.919 57.225 56.287 0.031 0.000 0.927 358 K CB -0.609 31.902 32.500 0.019 0.000 0.712 358 K HN 0.240 nan 8.250 nan 0.000 0.441 359 W N 1.432 122.675 121.300 -0.096 0.000 2.374 359 W HA -0.199 4.462 4.660 0.002 0.000 0.288 359 W C 1.598 178.042 176.519 -0.126 0.000 1.218 359 W CA 1.623 58.901 57.345 -0.112 0.000 1.245 359 W CB -0.148 29.221 29.460 -0.150 0.000 1.126 359 W HN 0.156 nan 8.180 nan 0.000 0.545 360 D N -0.137 120.377 120.400 0.191 0.000 2.178 360 D HA -0.155 4.488 4.640 0.004 0.000 0.202 360 D C 1.982 178.239 176.300 -0.072 0.000 0.974 360 D CA 1.080 55.126 54.000 0.077 0.000 0.841 360 D CB -0.198 40.662 40.800 0.100 0.000 0.953 360 D HN 0.091 nan 8.370 nan 0.000 0.478 361 L N 0.098 121.279 121.223 -0.069 0.000 2.141 361 L HA 0.153 4.496 4.340 0.004 0.000 0.209 361 L C 1.716 178.496 176.870 -0.149 0.000 1.094 361 L CA 0.849 55.638 54.840 -0.084 0.000 0.763 361 L CB -0.978 41.047 42.059 -0.056 0.000 0.908 361 L HN -0.039 nan 8.230 nan 0.000 0.437 362 G N 0.000 108.650 108.800 -0.250 0.000 5.446 362 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 362 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 362 G CA 0.000 44.910 45.100 -0.316 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925