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 1sl6_1_E DATA FIRST_RESID 219 DATA SEQUENCE PEKSKLQEIY QELTQLKAAX XXXXXXXXXX QIYQELTDLK TAFERLcRHc DATA SEQUENCE PKDWTFFQGN cYFMSNSQRN WHDSVTAcQE VRAQLVVIKT AEEQNFLQLQ DATA SEQUENCE TSRSNRFSWM GLSDLNQEGT WQWVDGSPLS PSFQRYWNSG EPNNSGNEDC DATA SEQUENCE AEFSGSGWND NRCDVDNYWI cKKPAAcFR 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 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P C 0.000 177.276 177.300 -0.040 0.000 1.155 219 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 219 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 220 E N 0.535 120.711 120.200 -0.039 0.000 2.110 220 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 220 E C 1.050 177.618 176.600 -0.053 0.000 0.988 220 E CA 1.171 57.542 56.400 -0.048 0.000 0.804 220 E CB 0.186 29.862 29.700 -0.040 0.000 0.745 220 E HN 0.444 nan 8.360 nan 0.000 0.458 221 K N 0.286 120.662 120.400 -0.040 0.000 2.217 221 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 221 K C 1.709 178.281 176.600 -0.047 0.000 1.051 221 K CA 0.586 56.850 56.287 -0.038 0.000 0.952 221 K CB 0.133 32.619 32.500 -0.023 0.000 0.736 221 K HN -0.098 nan 8.250 nan 0.000 0.453 222 S N 0.600 116.272 115.700 -0.047 0.000 2.631 222 S HA 0.088 4.558 4.470 -0.000 0.000 0.217 222 S C 0.439 175.000 174.600 -0.066 0.000 0.958 222 S CA 0.307 58.478 58.200 -0.049 0.000 0.920 222 S CB 0.234 63.411 63.200 -0.039 0.000 0.776 222 S HN 0.213 nan 8.310 nan 0.000 0.517 223 K N 0.366 120.716 120.400 -0.084 0.000 2.220 223 K HA 0.361 4.680 4.320 -0.000 0.000 0.265 223 K C 1.147 177.640 176.600 -0.178 0.000 0.988 223 K CA -0.740 55.481 56.287 -0.109 0.000 1.369 223 K CB -0.374 32.068 32.500 -0.096 0.000 2.234 223 K HN -0.078 nan 8.250 nan 0.000 0.900 224 L N 2.230 123.314 121.223 -0.232 0.000 2.103 224 L HA -0.275 4.065 4.340 -0.000 0.000 0.215 224 L C 2.477 179.066 176.870 -0.468 0.000 1.080 224 L CA 1.877 56.473 54.840 -0.407 0.000 0.764 224 L CB -0.612 41.203 42.059 -0.407 0.000 0.890 224 L HN 0.560 nan 8.230 nan 0.000 0.435 225 Q N -1.002 118.635 119.800 -0.271 0.000 2.170 225 Q HA -0.278 4.062 4.340 -0.000 0.000 0.203 225 Q C 2.079 178.013 176.000 -0.109 0.000 0.976 225 Q CA 1.787 57.493 55.803 -0.163 0.000 0.858 225 Q CB -0.109 28.582 28.738 -0.078 0.000 0.907 225 Q HN 0.607 nan 8.270 nan 0.000 0.433 226 E N 0.390 120.518 120.200 -0.121 0.000 2.204 226 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 226 E C 1.610 178.160 176.600 -0.083 0.000 0.989 226 E CA 1.078 57.431 56.400 -0.078 0.000 0.824 226 E CB -0.144 29.513 29.700 -0.073 0.000 0.756 226 E HN 0.541 nan 8.360 nan 0.000 0.477 227 I N -0.495 119.968 120.570 -0.178 0.000 2.286 227 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 227 I C 1.802 177.929 176.117 0.017 0.000 1.104 227 I CA 1.042 62.228 61.300 -0.190 0.000 1.397 227 I CB -0.324 37.373 38.000 -0.506 0.000 1.072 227 I HN 0.207 nan 8.210 nan 0.000 0.417 228 Y N 0.248 120.489 120.300 -0.099 0.000 2.293 228 Y HA -0.284 4.266 4.550 -0.000 0.000 0.291 228 Y C 2.787 178.672 175.900 -0.024 0.000 1.137 228 Y CA 0.359 58.434 58.100 -0.041 0.000 1.202 228 Y CB -0.069 38.370 38.460 -0.035 0.000 0.990 228 Y HN 0.193 nan 8.280 nan 0.000 0.537 229 Q N 0.830 120.707 119.800 0.129 0.000 2.135 229 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 229 Q C 1.788 177.818 176.000 0.050 0.000 0.981 229 Q CA 1.590 57.433 55.803 0.067 0.000 0.856 229 Q CB -0.017 28.739 28.738 0.030 0.000 0.902 229 Q HN 0.276 nan 8.270 nan 0.000 0.425 230 E N -0.323 119.905 120.200 0.048 0.000 2.158 230 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 230 E C 2.010 178.639 176.600 0.049 0.000 0.982 230 E CA 0.499 56.923 56.400 0.040 0.000 0.823 230 E CB -0.107 29.614 29.700 0.035 0.000 0.766 230 E HN 0.420 nan 8.360 nan 0.000 0.468 231 L N 0.730 122.000 121.223 0.079 0.000 2.083 231 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 231 L C 2.416 179.290 176.870 0.005 0.000 1.083 231 L CA 1.316 56.193 54.840 0.061 0.000 0.752 231 L CB -0.558 41.561 42.059 0.099 0.000 0.899 231 L HN 0.118 nan 8.230 nan 0.000 0.433 232 T N -0.940 113.624 114.554 0.016 0.000 2.746 232 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 232 T C 1.864 176.560 174.700 -0.007 0.000 1.039 232 T CA 1.281 63.380 62.100 -0.001 0.000 1.142 232 T CB -0.134 68.744 68.868 0.016 0.000 0.866 232 T HN 0.416 nan 8.240 nan 0.000 0.444 233 Q N 0.240 120.042 119.800 0.004 0.000 2.167 233 Q HA 0.112 4.452 4.340 -0.000 0.000 0.202 233 Q C 2.347 178.341 176.000 -0.010 0.000 0.970 233 Q CA 0.753 56.557 55.803 0.002 0.000 0.855 233 Q CB -0.250 28.493 28.738 0.009 0.000 0.911 233 Q HN 0.431 nan 8.270 nan 0.000 0.438 234 L N 0.940 122.153 121.223 -0.017 0.000 2.156 234 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 234 L C 2.447 179.273 176.870 -0.074 0.000 1.095 234 L CA 0.958 55.779 54.840 -0.032 0.000 0.770 234 L CB -0.102 41.941 42.059 -0.025 0.000 0.914 234 L HN 0.144 nan 8.230 nan 0.000 0.439 235 K N 0.637 120.977 120.400 -0.101 0.000 2.044 235 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 235 K C 0.982 177.526 176.600 -0.093 0.000 1.049 235 K CA 1.267 57.448 56.287 -0.178 0.000 0.927 235 K CB -0.161 32.255 32.500 -0.140 0.000 0.713 235 K HN 0.350 nan 8.250 nan 0.000 0.443 236 A N 0.990 123.791 122.820 -0.032 0.000 3.026 236 A HA 0.470 4.790 4.320 -0.000 0.000 0.272 236 A C -0.360 177.229 177.584 0.007 0.000 1.782 236 A CA 0.477 52.517 52.037 0.005 0.000 1.451 236 A CB -0.692 18.315 19.000 0.012 0.000 1.081 236 A HN 0.445 nan 8.150 nan 0.000 0.611 250 I N 0.422 121.083 120.570 0.151 0.000 2.185 250 I HA -0.120 4.050 4.170 -0.000 0.000 0.235 250 I C 1.206 177.402 176.117 0.132 0.000 1.069 250 I CA 1.086 62.463 61.300 0.128 0.000 1.354 250 I CB -0.348 37.732 38.000 0.134 0.000 1.093 250 I HN 0.132 nan 8.210 nan 0.000 0.411 251 Y N 1.416 121.714 120.300 -0.003 0.000 2.425 251 Y HA -0.309 4.241 4.550 -0.000 0.000 0.285 251 Y C 2.574 178.468 175.900 -0.011 0.000 1.170 251 Y CA 1.310 59.407 58.100 -0.006 0.000 1.304 251 Y CB -0.970 37.486 38.460 -0.006 0.000 0.972 251 Y HN 0.341 nan 8.280 nan 0.000 0.558 252 Q N 0.456 120.345 119.800 0.147 0.000 1.916 252 Q HA -0.177 4.163 4.340 -0.000 0.000 0.203 252 Q C 1.780 177.799 176.000 0.032 0.000 0.983 252 Q CA 1.507 57.352 55.803 0.070 0.000 0.846 252 Q CB -0.051 28.717 28.738 0.050 0.000 0.909 252 Q HN 0.293 nan 8.270 nan 0.000 0.427 253 E N 0.604 120.815 120.200 0.018 0.000 2.401 253 E HA -0.138 4.212 4.350 -0.000 0.000 0.199 253 E C 1.870 178.454 176.600 -0.026 0.000 1.023 253 E CA 0.296 56.690 56.400 -0.010 0.000 0.859 253 E CB -0.031 29.662 29.700 -0.011 0.000 0.780 253 E HN 0.297 nan 8.360 nan 0.000 0.523 254 L N 0.462 121.673 121.223 -0.019 0.000 2.068 254 L HA -0.062 4.277 4.340 -0.000 0.000 0.204 254 L C 2.107 178.956 176.870 -0.035 0.000 1.076 254 L CA 1.626 56.438 54.840 -0.045 0.000 0.753 254 L CB -0.565 41.434 42.059 -0.101 0.000 0.910 254 L HN -0.043 nan 8.230 nan 0.000 0.439 255 T N -0.914 113.632 114.554 -0.013 0.000 2.904 255 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 255 T C 1.326 176.008 174.700 -0.030 0.000 1.059 255 T CA 1.292 63.385 62.100 -0.012 0.000 1.137 255 T CB -0.285 68.590 68.868 0.011 0.000 0.879 255 T HN 0.317 nan 8.240 nan 0.000 0.467 256 D N 0.869 121.247 120.400 -0.035 0.000 2.149 256 D HA -0.048 4.591 4.640 -0.000 0.000 0.198 256 D C 1.840 178.079 176.300 -0.101 0.000 0.990 256 D CA 0.505 54.472 54.000 -0.055 0.000 0.839 256 D CB -0.244 40.528 40.800 -0.048 0.000 0.948 256 D HN 0.171 nan 8.370 nan 0.000 0.460 257 L N 0.855 122.004 121.223 -0.124 0.000 2.023 257 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 257 L C 1.956 178.673 176.870 -0.255 0.000 1.073 257 L CA 1.715 56.407 54.840 -0.247 0.000 0.745 257 L CB -0.482 41.456 42.059 -0.203 0.000 0.900 257 L HN -0.165 nan 8.230 nan 0.000 0.435 258 K N -1.333 119.034 120.400 -0.055 0.000 2.113 258 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 258 K C 1.784 178.424 176.600 0.068 0.000 1.047 258 K CA 2.006 58.346 56.287 0.088 0.000 0.928 258 K CB -0.163 32.350 32.500 0.023 0.000 0.716 258 K HN 0.425 nan 8.250 nan 0.000 0.446 259 T N 0.388 114.934 114.554 -0.013 0.000 2.821 259 T HA -0.057 4.292 4.350 -0.000 0.000 0.267 259 T C 1.793 176.482 174.700 -0.019 0.000 1.046 259 T CA 1.123 63.218 62.100 -0.009 0.000 1.139 259 T CB -0.188 68.663 68.868 -0.028 0.000 0.871 259 T HN 0.412 nan 8.240 nan 0.000 0.454 260 A N 0.648 123.408 122.820 -0.099 0.000 1.933 260 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 260 A C 2.012 179.569 177.584 -0.045 0.000 1.175 260 A CA 1.183 53.142 52.037 -0.131 0.000 0.628 260 A CB -0.975 17.873 19.000 -0.254 0.000 0.814 260 A HN 0.556 nan 8.150 nan 0.000 0.444 261 F N -0.055 119.911 119.950 0.026 0.000 2.146 261 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 261 F C 2.499 178.323 175.800 0.040 0.000 1.096 261 F CA 1.260 59.284 58.000 0.040 0.000 1.275 261 F CB -0.124 38.954 39.000 0.129 0.000 1.008 261 F HN 0.277 nan 8.300 nan 0.000 0.480 262 E N -0.098 120.266 120.200 0.273 0.000 2.338 262 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 262 E C 2.016 178.655 176.600 0.065 0.000 1.007 262 E CA 0.499 57.008 56.400 0.181 0.000 0.849 262 E CB -0.063 29.726 29.700 0.149 0.000 0.774 262 E HN 0.434 nan 8.360 nan 0.000 0.506 263 R N -0.101 120.414 120.500 0.025 0.000 2.173 263 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 263 R C 2.171 178.415 176.300 -0.094 0.000 1.035 263 R CA 0.290 56.362 56.100 -0.048 0.000 1.004 263 R CB 0.026 30.298 30.300 -0.046 0.000 0.917 263 R HN 0.093 nan 8.270 nan 0.000 0.462 264 L N 0.272 121.465 121.223 -0.050 0.000 2.130 264 L HA 0.066 4.406 4.340 -0.000 0.000 0.200 264 L C 0.497 177.277 176.870 -0.150 0.000 1.075 264 L CA 1.306 56.090 54.840 -0.094 0.000 0.768 264 L CB 0.108 42.139 42.059 -0.047 0.000 0.933 264 L HN 0.021 nan 8.230 nan 0.000 0.451 265 c N 3.647 122.201 118.600 -0.078 0.000 2.518 265 c HA 0.367 4.937 4.570 -0.000 0.000 0.456 265 c C 1.083 175.134 174.090 -0.066 0.000 1.016 265 c CA -0.405 55.879 56.329 -0.076 0.000 1.210 265 c CB -2.343 40.133 42.510 -0.056 0.000 1.542 265 c HN 0.549 nan 8.230 nan 0.000 0.545 266 R N -0.229 120.119 120.500 -0.253 0.000 2.559 266 R HA 0.200 4.540 4.340 -0.000 0.000 0.448 266 R C -1.064 174.957 176.300 -0.466 0.000 0.953 266 R CA -0.413 55.431 56.100 -0.427 0.000 1.086 266 R CB -0.594 29.157 30.300 -0.916 0.000 1.491 266 R HN 0.633 nan 8.270 nan 0.000 0.597 267 H N 0.178 119.185 119.070 -0.105 0.000 2.527 267 H HA 0.438 4.994 4.556 -0.000 0.000 0.321 267 H C -0.448 174.880 175.328 0.001 0.000 1.087 267 H CA 0.061 56.070 56.048 -0.066 0.000 1.337 267 H CB 1.462 31.180 29.762 -0.072 0.000 1.440 267 H HN 0.228 nan 8.280 nan 0.000 0.490 268 c N 4.580 123.268 118.600 0.146 0.000 2.561 268 c HA 0.378 4.948 4.570 -0.000 0.000 0.319 268 c C -1.837 172.245 174.090 -0.013 0.000 1.198 268 c CA -1.508 54.871 56.329 0.083 0.000 1.665 268 c CB 1.478 44.139 42.510 0.252 0.000 2.258 268 c HN 0.730 nan 8.230 nan 0.000 0.493 269 P HA 0.087 nan 4.420 nan 0.000 0.271 269 P C -0.633 176.694 177.300 0.045 0.000 1.238 269 P CA -0.191 62.743 63.100 -0.277 0.000 0.794 269 P CB 0.451 31.675 31.700 -0.793 0.000 0.959 270 K N 1.370 121.848 120.400 0.131 0.000 2.350 270 K HA 0.021 4.341 4.320 -0.000 0.000 0.279 270 K C -0.002 176.846 176.600 0.413 0.000 1.027 270 K CA 0.301 56.723 56.287 0.225 0.000 0.969 270 K CB -0.073 32.518 32.500 0.151 0.000 0.954 270 K HN 0.463 nan 8.250 nan 0.000 0.474 271 D N 1.485 122.103 120.400 0.364 0.000 2.981 271 D HA -0.165 4.475 4.640 -0.000 0.000 0.203 271 D C -1.018 175.535 176.300 0.423 0.000 1.049 271 D CA 0.947 55.156 54.000 0.349 0.000 1.003 271 D CB -1.039 39.968 40.800 0.345 0.000 1.085 271 D HN 0.392 nan 8.370 nan 0.000 0.432 272 W N 0.914 122.350 121.300 0.227 0.000 2.516 272 W HA 0.523 5.183 4.660 -0.000 0.000 0.343 272 W C 0.581 177.246 176.519 0.243 0.000 1.094 272 W CA -0.187 57.317 57.345 0.265 0.000 1.250 272 W CB 0.953 30.567 29.460 0.257 0.000 1.308 272 W HN -0.365 nan 8.180 nan 0.000 0.588 273 T N 3.264 118.117 114.554 0.499 0.000 2.767 273 T HA 0.321 4.671 4.350 -0.000 0.000 0.284 273 T C -1.075 173.949 174.700 0.541 0.000 0.973 273 T CA -0.444 61.923 62.100 0.444 0.000 0.996 273 T CB 0.347 69.436 68.868 0.369 0.000 0.927 273 T HN 0.166 nan 8.240 nan 0.000 0.456 274 F N 4.451 124.589 119.950 0.313 0.000 2.410 274 F HA 0.646 5.173 4.527 -0.000 0.000 0.348 274 F C -0.998 174.935 175.800 0.222 0.000 1.106 274 F CA -1.233 56.920 58.000 0.254 0.000 1.163 274 F CB 0.404 39.482 39.000 0.130 0.000 1.129 274 F HN 0.515 nan 8.300 nan 0.000 0.516 275 F N 6.047 125.502 119.950 -0.826 0.000 2.689 275 F HA 0.253 4.780 4.527 -0.000 0.000 0.332 275 F C -0.396 174.922 175.800 -0.804 0.000 1.209 275 F CA -0.754 56.736 58.000 -0.851 0.000 1.028 275 F CB 1.135 39.361 39.000 -1.291 0.000 1.291 275 F HN 0.681 nan 8.300 nan 0.000 0.500 276 Q N 4.527 123.521 119.800 -1.342 0.000 2.435 276 Q HA -0.226 4.114 4.340 -0.000 0.000 0.312 276 Q C 1.099 176.788 176.000 -0.519 0.000 1.333 276 Q CA 1.280 56.566 55.803 -0.862 0.000 0.883 276 Q CB -1.553 26.625 28.738 -0.933 0.000 1.170 276 Q HN 1.536 nan 8.270 nan 0.000 0.443 277 G N -1.229 107.180 108.800 -0.652 0.000 2.217 277 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 277 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 277 G C -0.023 174.781 174.900 -0.160 0.000 0.990 277 G CA 0.129 45.128 45.100 -0.170 0.000 0.627 277 G HN 0.388 nan 8.290 nan 0.000 0.522 278 N N -0.547 117.973 118.700 -0.300 0.000 2.328 278 N HA 0.620 5.360 4.740 -0.000 0.000 0.299 278 N C -0.688 174.784 175.510 -0.063 0.000 1.179 278 N CA 0.052 53.009 53.050 -0.154 0.000 0.793 278 N CB 1.855 40.220 38.487 -0.204 0.000 1.366 278 N HN 0.178 nan 8.380 nan 0.000 0.493 279 c N 1.592 120.195 118.600 0.005 0.000 2.382 279 c HA 0.566 5.135 4.570 -0.000 0.000 0.327 279 c C -0.779 173.530 174.090 0.365 0.000 1.250 279 c CA -0.693 55.832 56.329 0.326 0.000 1.707 279 c CB -0.959 41.744 42.510 0.323 0.000 2.272 279 c HN 0.558 nan 8.230 nan 0.000 0.506 280 Y N 1.381 121.989 120.300 0.514 0.000 2.409 280 Y HA 0.584 5.134 4.550 -0.000 0.000 0.343 280 Y C -0.317 175.595 175.900 0.021 0.000 0.973 280 Y CA -0.974 57.309 58.100 0.306 0.000 1.064 280 Y CB 1.087 39.691 38.460 0.240 0.000 1.207 280 Y HN 0.658 nan 8.280 nan 0.000 0.452 281 F N 4.111 123.755 119.950 -0.510 0.000 2.444 281 F HA 0.700 5.227 4.527 -0.000 0.000 0.342 281 F C -1.203 174.292 175.800 -0.508 0.000 1.121 281 F CA -1.344 56.090 58.000 -0.943 0.000 0.997 281 F CB 0.977 38.887 39.000 -1.816 0.000 1.130 281 F HN 0.425 nan 8.300 nan 0.000 0.454 282 M N 5.867 124.768 119.600 -1.165 0.000 2.044 282 M HA 0.282 4.762 4.480 -0.000 0.000 0.333 282 M C -0.051 175.389 176.300 -1.432 0.000 1.004 282 M CA -0.322 54.386 55.300 -0.986 0.000 0.954 282 M CB 1.438 33.665 32.600 -0.622 0.000 1.468 282 M HN 0.643 nan 8.290 nan 0.000 0.414 283 S N 1.671 116.512 115.700 -1.432 0.000 2.569 283 S HA 0.157 4.626 4.470 -0.000 0.000 0.274 283 S C 0.622 174.877 174.600 -0.574 0.000 1.353 283 S CA -0.107 57.370 58.200 -1.205 0.000 1.023 283 S CB 0.370 62.477 63.200 -1.821 0.000 0.876 283 S HN 0.784 nan 8.310 nan 0.000 0.540 284 N N -0.683 117.836 118.700 -0.301 0.000 2.200 284 N HA 0.179 4.918 4.740 -0.000 0.000 0.224 284 N C -0.405 175.191 175.510 0.143 0.000 1.179 284 N CA -0.091 52.915 53.050 -0.073 0.000 0.877 284 N CB 0.226 38.654 38.487 -0.097 0.000 1.072 284 N HN 0.710 nan 8.380 nan 0.000 0.519 285 S N -1.388 114.362 115.700 0.083 0.000 2.651 285 S HA 0.575 5.045 4.470 -0.000 0.000 0.279 285 S C -1.022 173.576 174.600 -0.004 0.000 1.148 285 S CA -0.881 57.360 58.200 0.068 0.000 0.837 285 S CB 1.960 65.239 63.200 0.131 0.000 1.138 285 S HN 0.117 nan 8.310 nan 0.000 0.478 286 Q N -0.009 119.776 119.800 -0.026 0.000 2.297 286 Q HA 0.773 5.112 4.340 -0.000 0.000 0.269 286 Q C -0.651 175.516 176.000 0.279 0.000 1.051 286 Q CA -0.961 54.871 55.803 0.048 0.000 0.869 286 Q CB 1.751 30.338 28.738 -0.251 0.000 1.346 286 Q HN 0.622 nan 8.270 nan 0.000 0.457 287 R N 0.215 120.910 120.500 0.324 0.000 2.733 287 R HA 0.245 4.585 4.340 -0.000 0.000 0.272 287 R C -1.124 175.401 176.300 0.376 0.000 1.029 287 R CA -0.950 55.276 56.100 0.210 0.000 0.888 287 R CB 1.123 31.386 30.300 -0.061 0.000 1.251 287 R HN 0.802 nan 8.270 nan 0.000 0.464 288 N N -0.696 118.171 118.700 0.279 0.000 2.347 288 N HA -0.016 4.724 4.740 -0.000 0.000 0.253 288 N C 0.533 176.136 175.510 0.155 0.000 1.274 288 N CA -0.488 52.805 53.050 0.405 0.000 0.941 288 N CB 0.345 38.981 38.487 0.249 0.000 1.200 288 N HN 0.647 nan 8.380 nan 0.000 0.514 289 W N -0.167 120.817 121.300 -0.527 0.000 2.354 289 W HA -0.147 4.513 4.660 -0.000 0.000 0.315 289 W C 2.112 178.260 176.519 -0.618 0.000 1.206 289 W CA 1.834 58.462 57.345 -1.194 0.000 1.290 289 W CB -0.394 28.167 29.460 -1.499 0.000 1.152 289 W HN 0.553 nan 8.180 nan 0.000 0.489 290 H N -0.446 118.567 119.070 -0.094 0.000 2.353 290 H HA -0.168 4.388 4.556 -0.000 0.000 0.298 290 H C 1.582 176.730 175.328 -0.299 0.000 1.103 290 H CA 2.026 57.974 56.048 -0.167 0.000 1.293 290 H CB -0.633 29.126 29.762 -0.006 0.000 1.372 290 H HN 0.165 nan 8.280 nan 0.000 0.501 291 D N -0.095 120.225 120.400 -0.134 0.000 2.269 291 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 291 D C 2.131 178.171 176.300 -0.433 0.000 0.963 291 D CA 0.480 54.351 54.000 -0.215 0.000 0.864 291 D CB -0.026 40.689 40.800 -0.141 0.000 0.936 291 D HN 0.181 nan 8.370 nan 0.000 0.505 292 S N -0.269 115.095 115.700 -0.560 0.000 2.395 292 S HA -0.051 4.419 4.470 -0.000 0.000 0.225 292 S C 2.290 176.486 174.600 -0.673 0.000 1.027 292 S CA 0.208 57.912 58.200 -0.827 0.000 0.965 292 S CB 0.074 62.944 63.200 -0.549 0.000 0.812 292 S HN 0.080 nan 8.310 nan 0.000 0.482 293 V N 1.928 121.428 119.914 -0.689 0.000 2.343 293 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 293 V C 2.511 178.402 176.094 -0.339 0.000 1.051 293 V CA 2.108 64.065 62.300 -0.572 0.000 1.036 293 V CB -1.251 30.145 31.823 -0.713 0.000 0.654 293 V HN 0.495 nan 8.190 nan 0.000 0.451 294 T N 0.233 114.604 114.554 -0.305 0.000 2.777 294 T HA -0.116 4.233 4.350 -0.000 0.000 0.266 294 T C 2.080 176.672 174.700 -0.181 0.000 1.040 294 T CA 1.492 63.475 62.100 -0.195 0.000 1.141 294 T CB -0.420 68.355 68.868 -0.155 0.000 0.868 294 T HN 0.567 nan 8.240 nan 0.000 0.444 295 A N 0.705 123.356 122.820 -0.280 0.000 1.908 295 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 295 A C 2.675 180.230 177.584 -0.048 0.000 1.181 295 A CA 1.678 53.589 52.037 -0.210 0.000 0.627 295 A CB -1.329 17.381 19.000 -0.485 0.000 0.818 295 A HN 0.640 nan 8.150 nan 0.000 0.445 296 c N -0.898 117.668 118.600 -0.057 0.000 2.435 296 c HA -0.082 4.488 4.570 -0.000 0.000 0.279 296 c C 2.850 176.974 174.090 0.057 0.000 1.321 296 c CA 1.062 57.444 56.329 0.087 0.000 1.752 296 c CB -1.404 41.167 42.510 0.100 0.000 1.959 296 c HN 0.679 nan 8.230 nan 0.000 0.500 297 Q N 0.505 120.297 119.800 -0.014 0.000 2.172 297 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 297 Q C 1.906 177.907 176.000 0.000 0.000 0.964 297 Q CA 1.079 56.875 55.803 -0.011 0.000 0.855 297 Q CB -0.200 28.514 28.738 -0.041 0.000 0.918 297 Q HN 0.692 nan 8.270 nan 0.000 0.444 298 E N 0.324 120.521 120.200 -0.004 0.000 2.265 298 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 298 E C 1.094 177.708 176.600 0.023 0.000 0.996 298 E CA 1.154 57.556 56.400 0.003 0.000 0.832 298 E CB 0.248 29.947 29.700 -0.002 0.000 0.756 298 E HN 0.257 nan 8.360 nan 0.000 0.491 299 V N -2.255 117.691 119.914 0.054 0.000 3.043 299 V HA 0.310 4.430 4.120 -0.000 0.000 0.357 299 V C -0.071 176.056 176.094 0.055 0.000 1.372 299 V CA -0.718 61.625 62.300 0.072 0.000 1.214 299 V CB 0.195 32.115 31.823 0.162 0.000 1.224 299 V HN 0.102 nan 8.190 nan 0.000 0.507 300 R N -0.323 120.193 120.500 0.027 0.000 3.525 300 R HA -0.167 4.173 4.340 -0.000 0.000 0.276 300 R C 0.241 176.560 176.300 0.030 0.000 1.116 300 R CA 1.078 57.181 56.100 0.005 0.000 0.745 300 R CB -2.199 28.081 30.300 -0.034 0.000 1.185 300 R HN 1.168 nan 8.270 nan 0.000 0.454 301 A N -0.250 122.623 122.820 0.089 0.000 2.539 301 A HA 0.801 5.121 4.320 -0.000 0.000 0.272 301 A C -0.818 176.823 177.584 0.095 0.000 1.286 301 A CA -0.351 51.768 52.037 0.138 0.000 0.792 301 A CB 1.745 20.949 19.000 0.339 0.000 1.355 301 A HN 0.193 nan 8.150 nan 0.000 0.472 302 Q N -0.104 119.761 119.800 0.109 0.000 2.340 302 Q HA 0.495 4.835 4.340 -0.000 0.000 0.276 302 Q C -1.742 174.315 176.000 0.095 0.000 1.048 302 Q CA -0.645 55.197 55.803 0.064 0.000 0.832 302 Q CB 1.716 30.480 28.738 0.043 0.000 1.373 302 Q HN 0.767 nan 8.270 nan 0.000 0.409 303 L N 3.828 125.078 121.223 0.046 0.000 2.615 303 L HA 0.034 4.374 4.340 -0.000 0.000 0.271 303 L C 0.317 177.288 176.870 0.168 0.000 1.183 303 L CA 0.139 55.034 54.840 0.091 0.000 0.933 303 L CB 0.659 42.665 42.059 -0.088 0.000 1.199 303 L HN 0.626 nan 8.230 nan 0.000 0.487 304 V N 6.805 126.859 119.914 0.234 0.000 2.800 304 V HA -0.146 3.974 4.120 -0.000 0.000 0.299 304 V C 0.162 176.379 176.094 0.206 0.000 1.151 304 V CA 0.414 62.855 62.300 0.236 0.000 1.297 304 V CB 0.722 32.759 31.823 0.356 0.000 0.835 304 V HN 0.419 nan 8.190 nan 0.000 0.484 305 V N 9.199 129.134 119.914 0.034 0.000 2.328 305 V HA 0.397 4.516 4.120 -0.000 0.000 0.278 305 V C 0.288 176.060 176.094 -0.537 0.000 1.021 305 V CA -0.456 61.669 62.300 -0.291 0.000 0.838 305 V CB 1.425 33.113 31.823 -0.225 0.000 0.999 305 V HN 0.718 nan 8.190 nan 0.000 0.447 306 I N 6.003 126.017 120.570 -0.927 0.000 2.416 306 I HA 0.284 4.454 4.170 -0.000 0.000 0.288 306 I C 1.092 176.868 176.117 -0.569 0.000 1.051 306 I CA -0.162 60.859 61.300 -0.465 0.000 1.375 306 I CB 0.857 38.792 38.000 -0.109 0.000 1.407 306 I HN 0.527 nan 8.210 nan 0.000 0.516 307 K N 3.478 123.789 120.400 -0.148 0.000 2.365 307 K HA 0.168 4.488 4.320 -0.000 0.000 0.195 307 K C 0.569 177.342 176.600 0.288 0.000 1.079 307 K CA 0.545 56.825 56.287 -0.010 0.000 0.979 307 K CB 0.531 33.022 32.500 -0.016 0.000 0.929 307 K HN 0.794 nan 8.250 nan 0.000 0.523 308 T N -3.649 111.090 114.554 0.308 0.000 2.901 308 T HA 0.618 4.968 4.350 -0.000 0.000 0.293 308 T C 1.033 175.908 174.700 0.292 0.000 1.084 308 T CA -0.335 61.939 62.100 0.289 0.000 1.008 308 T CB 2.055 71.028 68.868 0.175 0.000 1.170 308 T HN -0.086 nan 8.240 nan 0.000 0.509 309 A N 0.436 123.359 122.820 0.171 0.000 1.933 309 A HA -0.024 4.295 4.320 -0.000 0.000 0.218 309 A C 2.025 179.696 177.584 0.145 0.000 1.175 309 A CA 1.649 53.775 52.037 0.149 0.000 0.628 309 A CB -1.020 18.047 19.000 0.112 0.000 0.814 309 A HN 0.959 nan 8.150 nan 0.000 0.444 310 E N -0.631 119.666 120.200 0.162 0.000 2.110 310 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 310 E C 2.027 178.768 176.600 0.236 0.000 0.988 310 E CA 1.212 57.733 56.400 0.203 0.000 0.804 310 E CB -0.121 29.716 29.700 0.229 0.000 0.745 310 E HN 0.817 nan 8.360 nan 0.000 0.458 311 E N 0.767 121.123 120.200 0.261 0.000 2.072 311 E HA -0.270 4.080 4.350 -0.000 0.000 0.191 311 E C 2.182 178.866 176.600 0.140 0.000 0.985 311 E CA 1.178 57.716 56.400 0.231 0.000 0.801 311 E CB 0.104 29.968 29.700 0.273 0.000 0.750 311 E HN 0.037 nan 8.360 nan 0.000 0.452 312 Q N 1.266 121.158 119.800 0.153 0.000 2.030 312 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 312 Q C 1.666 177.675 176.000 0.015 0.000 0.986 312 Q CA 2.324 58.185 55.803 0.097 0.000 0.843 312 Q CB -0.434 28.202 28.738 -0.170 0.000 0.904 312 Q HN 0.248 nan 8.270 nan 0.000 0.420 313 N N -0.249 118.449 118.700 -0.003 0.000 2.120 313 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 313 N C 1.587 177.036 175.510 -0.101 0.000 1.024 313 N CA 1.457 54.495 53.050 -0.020 0.000 0.852 313 N CB -0.655 37.851 38.487 0.030 0.000 1.003 313 N HN 0.428 nan 8.380 nan 0.000 0.424 314 F N 1.773 121.519 119.950 -0.341 0.000 2.102 314 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 314 F C 2.060 177.541 175.800 -0.532 0.000 1.105 314 F CA 1.098 58.744 58.000 -0.590 0.000 1.239 314 F CB -0.287 37.933 39.000 -1.300 0.000 0.991 314 F HN -0.089 nan 8.300 nan 0.000 0.474 315 L N -0.016 120.902 121.223 -0.508 0.000 2.027 315 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 315 L C 2.569 179.004 176.870 -0.725 0.000 1.074 315 L CA 1.544 55.968 54.840 -0.692 0.000 0.745 315 L CB -0.882 40.948 42.059 -0.381 0.000 0.898 315 L HN 0.210 nan 8.230 nan 0.000 0.433 316 Q N 0.323 119.907 119.800 -0.359 0.000 2.170 316 Q HA -0.197 4.143 4.340 -0.000 0.000 0.203 316 Q C 2.154 177.991 176.000 -0.272 0.000 0.976 316 Q CA 1.556 57.246 55.803 -0.188 0.000 0.858 316 Q CB -0.228 28.538 28.738 0.046 0.000 0.907 316 Q HN 0.448 nan 8.270 nan 0.000 0.433 317 L N -0.457 120.567 121.223 -0.332 0.000 2.072 317 L HA -0.196 4.144 4.340 -0.000 0.000 0.205 317 L C 2.184 178.809 176.870 -0.409 0.000 1.079 317 L CA 1.025 55.675 54.840 -0.317 0.000 0.752 317 L CB -0.181 41.700 42.059 -0.297 0.000 0.906 317 L HN 0.307 nan 8.230 nan 0.000 0.436 318 Q N -0.766 118.671 119.800 -0.605 0.000 2.079 318 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 318 Q C 2.170 177.876 176.000 -0.491 0.000 0.974 318 Q CA 2.157 57.598 55.803 -0.603 0.000 0.840 318 Q CB -0.726 27.522 28.738 -0.817 0.000 0.898 318 Q HN 0.622 nan 8.270 nan 0.000 0.430 319 T N -2.185 112.057 114.554 -0.519 0.000 2.995 319 T HA -0.012 4.337 4.350 -0.000 0.000 0.269 319 T C 2.036 176.546 174.700 -0.316 0.000 1.091 319 T CA 1.290 63.136 62.100 -0.424 0.000 1.128 319 T CB -0.011 68.594 68.868 -0.438 0.000 0.891 319 T HN 0.134 nan 8.240 nan 0.000 0.492 320 S N 1.078 116.612 115.700 -0.278 0.000 2.377 320 S HA -0.012 4.458 4.470 -0.000 0.000 0.223 320 S C 2.318 176.792 174.600 -0.210 0.000 1.030 320 S CA 0.682 58.758 58.200 -0.207 0.000 0.970 320 S CB -0.458 62.648 63.200 -0.157 0.000 0.830 320 S HN 0.582 nan 8.310 nan 0.000 0.473 321 R N 0.701 121.063 120.500 -0.230 0.000 2.096 321 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 321 R C 2.081 178.251 176.300 -0.215 0.000 1.127 321 R CA 1.896 57.874 56.100 -0.204 0.000 0.968 321 R CB -0.403 29.771 30.300 -0.211 0.000 0.861 321 R HN 0.594 nan 8.270 nan 0.000 0.440 322 S N -0.595 114.944 115.700 -0.268 0.000 2.535 322 S HA 0.009 4.479 4.470 -0.000 0.000 0.214 322 S C 0.425 174.844 174.600 -0.303 0.000 0.980 322 S CA 0.247 58.273 58.200 -0.290 0.000 0.907 322 S CB -0.025 62.958 63.200 -0.362 0.000 0.790 322 S HN 0.512 nan 8.310 nan 0.000 0.510 323 N N 1.607 120.132 118.700 -0.291 0.000 2.714 323 N HA -0.185 4.555 4.740 -0.000 0.000 0.253 323 N C -0.874 174.395 175.510 -0.401 0.000 1.024 323 N CA 0.482 53.343 53.050 -0.316 0.000 0.726 323 N CB -1.270 37.067 38.487 -0.250 0.000 0.908 323 N HN 0.609 nan 8.380 nan 0.000 0.542 324 R N 0.543 120.798 120.500 -0.408 0.000 2.343 324 R HA 0.315 4.655 4.340 -0.000 0.000 0.320 324 R C -0.388 175.803 176.300 -0.182 0.000 0.956 324 R CA -0.674 55.206 56.100 -0.367 0.000 0.836 324 R CB 0.666 30.590 30.300 -0.627 0.000 1.151 324 R HN 0.122 nan 8.270 nan 0.000 0.450 325 F N 1.614 121.621 119.950 0.094 0.000 2.502 325 F HA 0.088 4.615 4.527 -0.000 0.000 0.371 325 F C 0.517 176.352 175.800 0.058 0.000 1.083 325 F CA 0.488 58.519 58.000 0.051 0.000 1.174 325 F CB 0.836 39.817 39.000 -0.032 0.000 1.096 325 F HN 0.328 nan 8.300 nan 0.000 0.545 326 S N 2.939 118.807 115.700 0.279 0.000 2.521 326 S HA 0.348 4.818 4.470 -0.000 0.000 0.295 326 S C -1.096 173.750 174.600 0.410 0.000 1.098 326 S CA -0.998 57.377 58.200 0.292 0.000 0.999 326 S CB 0.897 64.260 63.200 0.273 0.000 1.034 326 S HN 0.531 nan 8.310 nan 0.000 0.483 327 W N 3.945 125.489 121.300 0.407 0.000 2.216 327 W HA 0.423 5.082 4.660 -0.000 0.000 0.326 327 W C 0.583 177.300 176.519 0.331 0.000 1.319 327 W CA -0.817 56.746 57.345 0.363 0.000 1.213 327 W CB 0.465 30.148 29.460 0.372 0.000 1.171 327 W HN 0.527 nan 8.180 nan 0.000 0.557 328 M N 1.596 121.500 119.600 0.507 0.000 2.716 328 M HA 0.705 5.185 4.480 -0.000 0.000 0.307 328 M C 0.527 177.068 176.300 0.401 0.000 1.223 328 M CA -0.866 54.632 55.300 0.330 0.000 0.871 328 M CB 1.555 34.107 32.600 -0.080 0.000 1.739 328 M HN 0.481 nan 8.290 nan 0.000 0.475 329 G N 2.137 111.170 108.800 0.389 0.000 3.197 329 G HA2 0.436 4.396 3.960 -0.000 0.000 0.257 329 G HA3 0.436 4.396 3.960 -0.000 0.000 0.257 329 G C -1.098 174.092 174.900 0.485 0.000 0.835 329 G CA -0.096 45.253 45.100 0.415 0.000 2.001 329 G HN 0.562 nan 8.290 nan 0.000 0.625 330 L N 1.193 122.597 121.223 0.301 0.000 2.431 330 L HA 0.826 5.166 4.340 -0.000 0.000 0.266 330 L C -0.350 176.506 176.870 -0.023 0.000 0.978 330 L CA -0.484 54.295 54.840 -0.102 0.000 0.822 330 L CB 2.354 43.950 42.059 -0.772 0.000 1.310 330 L HN 0.255 nan 8.230 nan 0.000 0.409 331 S N 1.457 117.092 115.700 -0.108 0.000 2.611 331 S HA 0.593 5.063 4.470 -0.000 0.000 0.268 331 S C -1.333 172.813 174.600 -0.756 0.000 1.156 331 S CA -0.131 57.792 58.200 -0.461 0.000 0.817 331 S CB 1.603 64.245 63.200 -0.931 0.000 1.122 331 S HN 0.755 nan 8.310 nan 0.000 0.466 332 D N 0.609 120.253 120.400 -1.259 0.000 2.788 332 D HA 0.237 4.876 4.640 -0.000 0.000 0.289 332 D C 0.962 176.862 176.300 -0.666 0.000 1.340 332 D CA -0.455 52.866 54.000 -1.132 0.000 0.831 332 D CB -0.408 39.324 40.800 -1.781 0.000 1.103 332 D HN 0.450 nan 8.370 nan 0.000 0.476 333 L N 0.002 120.906 121.223 -0.533 0.000 2.093 333 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 333 L C 2.449 179.183 176.870 -0.228 0.000 1.085 333 L CA 0.926 55.555 54.840 -0.352 0.000 0.755 333 L CB -0.393 41.478 42.059 -0.312 0.000 0.904 333 L HN 0.214 nan 8.230 nan 0.000 0.435 334 N N 0.062 118.640 118.700 -0.204 0.000 2.171 334 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 334 N C 0.702 176.130 175.510 -0.136 0.000 1.021 334 N CA 0.894 53.865 53.050 -0.132 0.000 0.854 334 N CB 0.461 38.892 38.487 -0.094 0.000 0.994 334 N HN 0.322 nan 8.380 nan 0.000 0.426 335 Q N 0.929 120.620 119.800 -0.182 0.000 2.374 335 Q HA 0.094 4.434 4.340 -0.000 0.000 0.250 335 Q C -1.613 174.256 176.000 -0.219 0.000 0.918 335 Q CA -0.599 55.110 55.803 -0.158 0.000 0.778 335 Q CB 1.280 29.953 28.738 -0.109 0.000 1.328 335 Q HN -0.027 nan 8.270 nan 0.000 0.445 336 E N 2.338 122.418 120.200 -0.201 0.000 2.765 336 E HA 0.068 4.418 4.350 -0.000 0.000 0.256 336 E C 1.011 177.497 176.600 -0.191 0.000 0.935 336 E CA 2.506 58.774 56.400 -0.220 0.000 0.954 336 E CB 0.013 29.628 29.700 -0.142 0.000 0.908 336 E HN 0.857 nan 8.360 nan 0.000 0.500 337 G N 3.416 112.069 108.800 -0.246 0.000 2.253 337 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 337 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 337 G C 0.378 175.236 174.900 -0.069 0.000 0.998 337 G CA 0.361 45.411 45.100 -0.082 0.000 0.621 337 G HN 0.660 nan 8.290 nan 0.000 0.524 338 T N 1.440 115.860 114.554 -0.223 0.000 2.910 338 T HA 0.453 4.803 4.350 -0.000 0.000 0.323 338 T C -0.274 174.277 174.700 -0.248 0.000 1.091 338 T CA -0.338 61.693 62.100 -0.115 0.000 0.960 338 T CB 0.194 69.013 68.868 -0.083 0.000 1.024 338 T HN 0.312 nan 8.240 nan 0.000 0.509 339 W N 2.928 124.218 121.300 -0.016 0.000 2.304 339 W HA 0.411 5.071 4.660 -0.000 0.000 0.313 339 W C 0.706 177.155 176.519 -0.117 0.000 1.323 339 W CA -0.550 56.755 57.345 -0.065 0.000 1.223 339 W CB 0.418 29.888 29.460 0.015 0.000 1.237 339 W HN 0.449 nan 8.180 nan 0.000 0.535 340 Q N 1.904 121.685 119.800 -0.032 0.000 2.372 340 Q HA 0.336 4.676 4.340 -0.000 0.000 0.273 340 Q C -0.943 175.015 176.000 -0.069 0.000 1.078 340 Q CA -1.039 54.750 55.803 -0.024 0.000 0.806 340 Q CB 2.019 30.765 28.738 0.013 0.000 1.332 340 Q HN 0.434 nan 8.270 nan 0.000 0.435 341 W N 0.965 122.328 121.300 0.104 0.000 2.183 341 W HA 0.142 4.802 4.660 -0.000 0.000 0.348 341 W C 1.618 178.196 176.519 0.099 0.000 1.257 341 W CA -0.539 56.860 57.345 0.089 0.000 1.324 341 W CB 0.594 30.079 29.460 0.042 0.000 1.144 341 W HN 0.546 nan 8.180 nan 0.000 0.622 342 V N -0.685 119.458 119.914 0.382 0.000 2.867 342 V HA -0.238 3.882 4.120 -0.000 0.000 0.260 342 V C 1.283 177.481 176.094 0.175 0.000 1.099 342 V CA 2.069 64.513 62.300 0.240 0.000 1.122 342 V CB -0.843 31.078 31.823 0.162 0.000 0.708 342 V HN 0.705 nan 8.190 nan 0.000 0.490 343 D N 0.212 120.730 120.400 0.196 0.000 2.340 343 D HA 0.262 4.902 4.640 -0.000 0.000 0.220 343 D C 1.633 178.009 176.300 0.128 0.000 1.039 343 D CA 0.789 54.864 54.000 0.125 0.000 0.866 343 D CB 0.315 41.166 40.800 0.085 0.000 0.913 343 D HN 0.763 nan 8.370 nan 0.000 0.523 344 G N 0.226 109.124 108.800 0.163 0.000 2.254 344 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.225 344 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.225 344 G C 0.437 175.437 174.900 0.168 0.000 1.003 344 G CA 0.233 45.415 45.100 0.137 0.000 0.622 344 G HN 0.796 nan 8.290 nan 0.000 0.507 345 S N 2.203 118.037 115.700 0.225 0.000 2.576 345 S HA 0.623 5.093 4.470 -0.000 0.000 0.276 345 S C -1.805 173.006 174.600 0.351 0.000 1.339 345 S CA -0.483 57.875 58.200 0.262 0.000 1.039 345 S CB 2.096 65.441 63.200 0.242 0.000 0.902 345 S HN 0.530 nan 8.310 nan 0.000 0.516 346 P HA 0.270 nan 4.420 nan 0.000 0.279 346 P C -0.757 176.742 177.300 0.332 0.000 1.252 346 P CA -0.830 62.418 63.100 0.248 0.000 0.811 346 P CB 0.670 32.486 31.700 0.193 0.000 1.035 347 L N 2.605 123.973 121.223 0.243 0.000 2.369 347 L HA 0.157 4.497 4.340 -0.000 0.000 0.279 347 L C 0.466 177.559 176.870 0.373 0.000 1.108 347 L CA 0.405 55.422 54.840 0.295 0.000 0.852 347 L CB -0.431 41.752 42.059 0.206 0.000 1.169 347 L HN 0.407 nan 8.230 nan 0.000 0.452 348 S N 4.667 120.659 115.700 0.486 0.000 2.592 348 S HA 0.417 4.887 4.470 -0.000 0.000 0.271 348 S C -1.737 173.092 174.600 0.382 0.000 1.326 348 S CA -0.975 57.475 58.200 0.418 0.000 1.024 348 S CB 0.649 64.112 63.200 0.438 0.000 0.921 348 S HN 0.589 nan 8.310 nan 0.000 0.527 349 P HA -0.139 nan 4.420 nan 0.000 0.217 349 P C 1.611 178.967 177.300 0.092 0.000 1.148 349 P CA 1.590 64.785 63.100 0.157 0.000 0.828 349 P CB -0.208 31.555 31.700 0.106 0.000 0.783 350 S N -2.435 113.305 115.700 0.066 0.000 2.500 350 S HA -0.089 4.381 4.470 -0.000 0.000 0.239 350 S C 1.403 175.830 174.600 -0.288 0.000 0.989 350 S CA 0.865 58.989 58.200 -0.126 0.000 0.951 350 S CB -1.388 61.703 63.200 -0.181 0.000 0.759 350 S HN 0.068 nan 8.310 nan 0.000 0.523 351 F N 1.203 121.180 119.950 0.045 0.000 2.731 351 F HA 0.341 4.868 4.527 -0.000 0.000 0.298 351 F C 2.465 178.092 175.800 -0.287 0.000 1.106 351 F CA -0.329 57.684 58.000 0.021 0.000 1.329 351 F CB -0.106 39.084 39.000 0.316 0.000 1.100 351 F HN 0.075 nan 8.300 nan 0.000 0.592 352 Q N 1.033 120.833 119.800 -0.000 0.000 2.197 352 Q HA -0.219 4.121 4.340 -0.000 0.000 0.207 352 Q C 2.221 178.137 176.000 -0.140 0.000 0.984 352 Q CA 1.549 57.377 55.803 0.042 0.000 0.869 352 Q CB -0.516 28.301 28.738 0.132 0.000 0.906 352 Q HN 0.559 nan 8.270 nan 0.000 0.426 353 R N -0.957 119.321 120.500 -0.370 0.000 2.249 353 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 353 R C 1.479 177.430 176.300 -0.581 0.000 1.121 353 R CA 1.357 57.180 56.100 -0.461 0.000 0.997 353 R CB -0.662 29.287 30.300 -0.586 0.000 0.867 353 R HN 0.309 nan 8.270 nan 0.000 0.465 354 Y N -0.311 119.654 120.300 -0.559 0.000 2.519 354 Y HA 0.047 4.597 4.550 -0.000 0.000 0.287 354 Y C 0.544 176.003 175.900 -0.736 0.000 1.128 354 Y CA -0.653 56.928 58.100 -0.864 0.000 1.282 354 Y CB -0.042 37.421 38.460 -1.661 0.000 1.027 354 Y HN 0.005 nan 8.280 nan 0.000 0.551 355 W N 2.505 123.600 121.300 -0.342 0.000 2.193 355 W HA -0.015 4.645 4.660 -0.000 0.000 0.338 355 W C 0.401 176.879 176.519 -0.069 0.000 1.310 355 W CA -0.557 56.712 57.345 -0.126 0.000 1.243 355 W CB 0.213 29.605 29.460 -0.113 0.000 1.165 355 W HN -0.053 nan 8.180 nan 0.000 0.566 356 N N 1.419 120.300 118.700 0.302 0.000 2.415 356 N HA -0.045 4.695 4.740 -0.000 0.000 0.248 356 N C -0.017 175.570 175.510 0.128 0.000 1.271 356 N CA -0.093 53.064 53.050 0.179 0.000 0.913 356 N CB 0.820 39.418 38.487 0.186 0.000 1.129 356 N HN 0.314 nan 8.380 nan 0.000 0.444 357 S N -0.030 115.717 115.700 0.077 0.000 2.563 357 S HA 0.235 4.704 4.470 -0.000 0.000 0.294 357 S C 1.309 175.930 174.600 0.034 0.000 1.279 357 S CA 0.810 59.037 58.200 0.044 0.000 1.069 357 S CB -0.530 62.689 63.200 0.031 0.000 0.828 357 S HN 0.768 nan 8.310 nan 0.000 0.497 358 G N 3.574 112.378 108.800 0.007 0.000 2.199 358 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.254 358 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.254 358 G C -0.151 174.722 174.900 -0.045 0.000 0.982 358 G CA 0.305 45.397 45.100 -0.014 0.000 0.632 358 G HN 0.682 nan 8.290 nan 0.000 0.529 359 E N 0.943 121.113 120.200 -0.051 0.000 2.222 359 E HA 0.546 4.896 4.350 -0.000 0.000 0.267 359 E C -2.495 173.831 176.600 -0.457 0.000 0.963 359 E CA -1.929 54.375 56.400 -0.159 0.000 0.837 359 E CB 1.817 31.517 29.700 0.001 0.000 1.183 359 E HN 0.220 nan 8.360 nan 0.000 0.403 360 P HA 0.161 nan 4.420 nan 0.000 0.284 360 P C -0.015 177.126 177.300 -0.265 0.000 1.253 360 P CA -0.297 62.433 63.100 -0.616 0.000 0.800 360 P CB 0.653 31.800 31.700 -0.923 0.000 0.961 361 N N 1.379 120.001 118.700 -0.130 0.000 2.184 361 N HA -0.060 4.680 4.740 -0.000 0.000 0.206 361 N C 0.518 176.006 175.510 -0.037 0.000 1.151 361 N CA -0.345 52.662 53.050 -0.071 0.000 0.878 361 N CB -1.006 37.454 38.487 -0.046 0.000 1.014 361 N HN 0.270 nan 8.380 nan 0.000 0.512 362 N N 0.268 118.958 118.700 -0.016 0.000 2.686 362 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 362 N C -1.093 174.412 175.510 -0.009 0.000 1.082 362 N CA 0.730 53.780 53.050 -0.001 0.000 0.725 362 N CB -1.587 36.891 38.487 -0.015 0.000 1.009 362 N HN 0.362 nan 8.380 nan 0.000 0.545 363 S N -0.207 115.490 115.700 -0.005 0.000 2.465 363 S HA 0.420 4.890 4.470 -0.000 0.000 0.307 363 S C 1.304 175.902 174.600 -0.002 0.000 1.187 363 S CA 0.741 58.938 58.200 -0.006 0.000 1.141 363 S CB -0.717 62.481 63.200 -0.004 0.000 1.108 363 S HN 1.052 nan 8.310 nan 0.000 0.525 364 G N 4.184 112.980 108.800 -0.007 0.000 2.132 364 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.228 364 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.228 364 G C 0.099 174.993 174.900 -0.009 0.000 1.000 364 G CA -0.020 45.077 45.100 -0.006 0.000 0.693 364 G HN 1.252 nan 8.290 nan 0.000 0.515 365 N N -0.290 118.399 118.700 -0.017 0.000 2.531 365 N HA -0.139 4.600 4.740 -0.000 0.000 0.279 365 N C -0.363 175.132 175.510 -0.026 0.000 1.267 365 N CA 1.644 54.675 53.050 -0.032 0.000 0.663 365 N CB -0.992 37.472 38.487 -0.038 0.000 0.886 365 N HN 0.846 nan 8.380 nan 0.000 0.544 366 E N 1.326 121.518 120.200 -0.014 0.000 2.129 366 E HA 0.279 4.629 4.350 -0.000 0.000 0.268 366 E C -0.450 176.142 176.600 -0.014 0.000 0.900 366 E CA -0.720 55.689 56.400 0.016 0.000 0.755 366 E CB 0.962 30.703 29.700 0.068 0.000 1.117 366 E HN 0.262 nan 8.360 nan 0.000 0.410 367 D N 1.651 121.982 120.400 -0.115 0.000 2.479 367 D HA 0.129 4.769 4.640 -0.000 0.000 0.218 367 D C -0.524 175.531 176.300 -0.409 0.000 1.177 367 D CA 0.071 53.881 54.000 -0.317 0.000 0.830 367 D CB 0.353 40.911 40.800 -0.404 0.000 1.014 367 D HN 0.244 nan 8.370 nan 0.000 0.503 368 C N 1.345 120.528 119.300 -0.195 0.000 2.441 368 C HA 0.821 5.281 4.460 -0.000 0.000 0.318 368 C C 0.563 175.684 174.990 0.217 0.000 1.222 368 C CA -1.234 57.559 59.018 -0.376 0.000 1.474 368 C CB 1.108 28.219 27.740 -1.048 0.000 2.125 368 C HN 0.308 nan 8.230 nan 0.000 0.479 369 A N 2.866 125.829 122.820 0.238 0.000 2.354 369 A HA 0.682 5.002 4.320 -0.000 0.000 0.269 369 A C -0.073 177.669 177.584 0.263 0.000 1.109 369 A CA -0.164 51.987 52.037 0.191 0.000 0.800 369 A CB 0.354 19.227 19.000 -0.212 0.000 1.045 369 A HN 0.945 nan 8.150 nan 0.000 0.489 370 E N 1.099 121.382 120.200 0.139 0.000 2.367 370 E HA 0.594 4.944 4.350 -0.000 0.000 0.273 370 E C -1.688 174.895 176.600 -0.029 0.000 0.903 370 E CA -0.750 55.721 56.400 0.118 0.000 0.764 370 E CB 1.010 30.767 29.700 0.095 0.000 1.252 370 E HN 0.360 nan 8.360 nan 0.000 0.446 371 F N 1.405 121.430 119.950 0.125 0.000 2.467 371 F HA 0.331 4.858 4.527 -0.000 0.000 0.362 371 F C 0.616 176.552 175.800 0.228 0.000 1.090 371 F CA 0.119 58.214 58.000 0.157 0.000 1.202 371 F CB 1.624 40.666 39.000 0.071 0.000 1.113 371 F HN 0.371 nan 8.300 nan 0.000 0.541 372 S N 2.905 118.855 115.700 0.416 0.000 2.776 372 S HA 0.602 5.072 4.470 -0.000 0.000 0.284 372 S C 0.177 174.941 174.600 0.273 0.000 1.160 372 S CA 0.072 58.529 58.200 0.428 0.000 1.051 372 S CB 0.417 63.900 63.200 0.471 0.000 1.037 372 S HN 1.259 nan 8.310 nan 0.000 0.485 373 G N 4.171 113.045 108.800 0.124 0.000 2.591 373 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.298 373 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.298 373 G C 1.078 176.030 174.900 0.086 0.000 1.195 373 G CA 0.959 46.103 45.100 0.073 0.000 0.989 373 G HN 1.901 nan 8.290 nan 0.000 0.551 374 S N 0.550 116.308 115.700 0.096 0.000 2.593 374 S HA 0.541 5.011 4.470 -0.000 0.000 0.217 374 S C 1.142 175.826 174.600 0.141 0.000 0.966 374 S CA 1.065 59.319 58.200 0.091 0.000 0.914 374 S CB 0.334 63.569 63.200 0.060 0.000 0.776 374 S HN 2.196 nan 8.310 nan 0.000 0.523 375 G N -0.203 108.716 108.800 0.198 0.000 2.896 375 G HA2 0.505 4.465 3.960 -0.000 0.000 0.247 375 G HA3 0.505 4.465 3.960 -0.000 0.000 0.247 375 G C -1.751 173.399 174.900 0.416 0.000 1.187 375 G CA -0.915 44.316 45.100 0.219 0.000 0.837 375 G HN 0.250 nan 8.290 nan 0.000 0.559 376 W N 0.216 121.562 121.300 0.076 0.000 2.509 376 W HA 0.749 5.409 4.660 -0.000 0.000 0.351 376 W C -0.119 176.558 176.519 0.263 0.000 1.107 376 W CA -1.270 56.081 57.345 0.009 0.000 1.264 376 W CB 1.249 30.464 29.460 -0.408 0.000 1.312 376 W HN 0.566 nan 8.180 nan 0.000 0.608 377 N N 1.137 120.138 118.700 0.502 0.000 2.331 377 N HA 0.204 4.944 4.740 -0.000 0.000 0.280 377 N C -1.753 173.982 175.510 0.375 0.000 1.155 377 N CA -0.514 52.779 53.050 0.405 0.000 0.822 377 N CB 1.523 40.160 38.487 0.251 0.000 1.619 377 N HN 0.321 nan 8.380 nan 0.000 0.476 378 D N 1.211 121.765 120.400 0.256 0.000 2.225 378 D HA 0.330 4.970 4.640 -0.000 0.000 0.248 378 D C -0.722 175.701 176.300 0.206 0.000 1.096 378 D CA -0.180 53.983 54.000 0.271 0.000 0.863 378 D CB 0.893 41.837 40.800 0.239 0.000 1.156 378 D HN 0.397 nan 8.370 nan 0.000 0.450 379 N N 0.987 119.844 118.700 0.262 0.000 2.405 379 N HA 0.252 4.992 4.740 -0.000 0.000 0.285 379 N C -0.729 174.921 175.510 0.233 0.000 1.262 379 N CA -0.660 52.519 53.050 0.215 0.000 0.773 379 N CB 2.271 40.882 38.487 0.207 0.000 1.490 379 N HN 0.236 nan 8.380 nan 0.000 0.486 380 R N 0.677 121.281 120.500 0.174 0.000 2.522 380 R HA 0.024 4.364 4.340 -0.000 0.000 0.284 380 R C 1.509 177.945 176.300 0.226 0.000 1.032 380 R CA 0.072 56.254 56.100 0.136 0.000 1.049 380 R CB -0.001 30.359 30.300 0.099 0.000 0.956 380 R HN 0.794 nan 8.270 nan 0.000 0.422 381 C N 1.063 120.412 119.300 0.081 0.000 2.410 381 C HA -0.076 4.384 4.460 -0.000 0.000 0.281 381 C C 1.642 176.756 174.990 0.207 0.000 1.318 381 C CA 0.742 59.775 59.018 0.025 0.000 1.776 381 C CB -0.677 27.057 27.740 -0.009 0.000 1.942 381 C HN 0.811 nan 8.230 nan 0.000 0.508 382 D N 1.205 121.727 120.400 0.202 0.000 2.349 382 D HA 0.023 4.663 4.640 -0.000 0.000 0.224 382 D C 0.699 177.141 176.300 0.238 0.000 1.029 382 D CA 0.207 54.323 54.000 0.194 0.000 0.879 382 D CB -0.389 40.479 40.800 0.113 0.000 0.906 382 D HN 0.429 nan 8.370 nan 0.000 0.528 383 V N 1.539 121.649 119.914 0.327 0.000 2.811 383 V HA 0.003 4.123 4.120 -0.000 0.000 0.302 383 V C 0.352 176.638 176.094 0.321 0.000 1.063 383 V CA -0.062 62.392 62.300 0.258 0.000 1.088 383 V CB 1.251 33.181 31.823 0.179 0.000 0.982 383 V HN 0.050 nan 8.190 nan 0.000 0.485 384 D N 3.703 124.189 120.400 0.142 0.000 2.316 384 D HA 0.338 4.978 4.640 -0.000 0.000 0.245 384 D C -0.237 176.022 176.300 -0.069 0.000 1.171 384 D CA 0.050 54.117 54.000 0.111 0.000 0.856 384 D CB 0.709 41.535 40.800 0.043 0.000 1.090 384 D HN 0.455 nan 8.370 nan 0.000 0.476 385 N N 1.150 119.765 118.700 -0.143 0.000 2.469 385 N HA 0.309 5.049 4.740 -0.000 0.000 0.286 385 N C -0.541 174.869 175.510 -0.166 0.000 1.275 385 N CA -0.529 52.278 53.050 -0.404 0.000 0.790 385 N CB 0.889 38.686 38.487 -1.150 0.000 1.446 385 N HN 0.196 nan 8.380 nan 0.000 0.501 386 Y N -0.398 119.909 120.300 0.012 0.000 2.260 386 Y HA 0.350 4.900 4.550 -0.000 0.000 0.339 386 Y C 0.367 176.429 175.900 0.271 0.000 1.317 386 Y CA -0.011 58.130 58.100 0.068 0.000 1.514 386 Y CB 0.581 38.972 38.460 -0.115 0.000 1.382 386 Y HN 0.564 nan 8.280 nan 0.000 0.581 387 W N -0.579 120.865 121.300 0.240 0.000 3.062 387 W HA 0.797 5.457 4.660 -0.000 0.000 0.336 387 W C -2.527 174.084 176.519 0.153 0.000 1.224 387 W CA -1.406 56.098 57.345 0.265 0.000 1.159 387 W CB 0.578 30.221 29.460 0.306 0.000 1.454 387 W HN 0.197 nan 8.180 nan 0.000 0.569 388 I N 3.085 123.884 120.570 0.381 0.000 2.447 388 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 388 I C -0.612 175.704 176.117 0.331 0.000 1.023 388 I CA -0.627 60.794 61.300 0.202 0.000 1.083 388 I CB 1.310 39.420 38.000 0.184 0.000 1.245 388 I HN 0.474 nan 8.210 nan 0.000 0.434 389 c N 4.991 123.751 118.600 0.265 0.000 2.364 389 c HA 0.595 5.165 4.570 -0.000 0.000 0.356 389 c C 0.176 174.379 174.090 0.187 0.000 1.201 389 c CA -0.578 55.906 56.329 0.259 0.000 2.227 389 c CB 1.276 43.945 42.510 0.265 0.000 2.387 389 c HN 0.724 nan 8.230 nan 0.000 0.546 390 K N 2.192 122.690 120.400 0.162 0.000 2.468 390 K HA 0.643 4.963 4.320 -0.000 0.000 0.252 390 K C -1.384 175.244 176.600 0.045 0.000 0.932 390 K CA -0.390 55.870 56.287 -0.044 0.000 0.794 390 K CB 1.243 33.616 32.500 -0.211 0.000 1.241 390 K HN 0.931 nan 8.250 nan 0.000 0.428 391 K N 2.226 122.628 120.400 0.003 0.000 2.562 391 K HA 0.442 4.762 4.320 -0.000 0.000 0.267 391 K C -3.152 173.406 176.600 -0.070 0.000 0.938 391 K CA -1.973 54.304 56.287 -0.017 0.000 0.840 391 K CB 1.707 34.208 32.500 0.001 0.000 1.390 391 K HN 0.210 nan 8.250 nan 0.000 0.428 392 P HA -0.028 nan 4.420 nan 0.000 0.267 392 P C -0.616 176.662 177.300 -0.037 0.000 1.200 392 P CA 0.057 63.122 63.100 -0.060 0.000 0.772 392 P CB 0.654 32.310 31.700 -0.072 0.000 0.855 393 A N 2.657 125.493 122.820 0.028 0.000 2.406 393 A HA 0.507 4.827 4.320 -0.000 0.000 0.243 393 A C 0.368 177.968 177.584 0.027 0.000 1.082 393 A CA 0.274 52.371 52.037 0.100 0.000 0.786 393 A CB -0.276 18.906 19.000 0.305 0.000 1.029 393 A HN 0.572 nan 8.150 nan 0.000 0.495 394 A N -0.384 122.459 122.820 0.038 0.000 2.294 394 A HA 0.498 4.818 4.320 -0.000 0.000 0.330 394 A C 0.672 178.275 177.584 0.032 0.000 1.133 394 A CA -0.220 51.830 52.037 0.021 0.000 0.836 394 A CB 0.512 19.527 19.000 0.024 0.000 1.190 394 A HN 1.031 nan 8.150 nan 0.000 0.492 395 c N -0.339 118.230 118.600 -0.053 0.000 2.626 395 c HA 0.386 4.956 4.570 -0.000 0.000 0.266 395 c C -0.192 173.455 174.090 -0.739 0.000 1.317 395 c CA -0.074 56.062 56.329 -0.322 0.000 1.716 395 c CB -2.334 39.905 42.510 -0.452 0.000 1.819 395 c HN 0.514 nan 8.230 nan 0.000 0.578 396 F N -0.596 119.344 119.950 -0.016 0.000 2.591 396 F HA 0.592 5.118 4.527 -0.000 0.000 0.309 396 F C 0.507 176.025 175.800 -0.470 0.000 1.098 396 F CA -0.695 57.144 58.000 -0.268 0.000 0.937 396 F CB 0.584 39.494 39.000 -0.150 0.000 1.250 396 F HN -0.032 nan 8.300 nan 0.000 0.447 397 R N 0.000 120.138 120.500 -0.603 0.000 2.786 397 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 397 R CA 0.000 55.864 56.100 -0.394 0.000 0.921 397 R CB 0.000 30.106 30.300 -0.324 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535