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 3osj_1_C DATA FIRST_RESID 265 DATA SEQUENCE QKYAXKPGLS ALEKNAVIKA AYRQIFERDI XXXYSQSISY LESQVRNGDI DATA SEQUENCE SXKEFVRRLA KSPLYRKQFF EPFINSRALE LAFRHILGRG PSSREEVQKY DATA SEQUENCE FSIVSSGGLP ALVDALVDSQ EYADYFGEET VPYLR 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 265 Q HA 0.000 nan 4.340 nan 0.000 0.214 265 Q C 0.000 175.770 176.000 -0.383 0.000 1.003 265 Q CA 0.000 55.660 55.803 -0.239 0.000 1.022 265 Q CB 0.000 28.628 28.738 -0.182 0.000 1.108 266 K N 2.637 122.849 120.400 -0.315 0.000 6.320 266 K HA -0.166 4.154 4.320 -0.001 0.000 0.744 266 K C -1.475 174.962 176.600 -0.271 0.000 1.766 266 K CA 0.520 56.680 56.287 -0.212 0.000 1.669 266 K CB -0.976 31.396 32.500 -0.213 0.000 2.014 266 K HN 0.536 nan 8.250 nan 0.000 0.322 267 Y N 0.603 120.926 120.300 0.038 0.000 2.387 267 Y HA 0.710 5.259 4.550 -0.001 0.000 0.336 267 Y C 0.703 176.632 175.900 0.048 0.000 1.067 267 Y CA -0.181 57.937 58.100 0.030 0.000 1.114 267 Y CB 2.079 40.550 38.460 0.020 0.000 1.208 267 Y HN 0.646 nan 8.280 nan 0.000 0.458 271 P HA 0.128 nan 4.420 nan 0.000 0.267 271 P C 0.540 177.839 177.300 -0.000 0.000 1.200 271 P CA 1.421 64.520 63.100 -0.003 0.000 0.772 271 P CB 0.469 32.168 31.700 -0.001 0.000 0.855 272 G N 0.868 109.667 108.800 -0.002 0.000 2.141 272 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.242 272 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.242 272 G C -0.109 174.792 174.900 0.002 0.000 0.982 272 G CA -0.462 44.638 45.100 -0.000 0.000 0.662 272 G HN 0.445 nan 8.290 nan 0.000 0.527 273 L N 2.008 123.232 121.223 0.002 0.000 2.349 273 L HA 0.491 4.830 4.340 -0.001 0.000 0.275 273 L C 1.574 178.446 176.870 0.003 0.000 1.115 273 L CA -0.055 54.788 54.840 0.005 0.000 0.820 273 L CB 1.229 43.293 42.059 0.008 0.000 1.135 273 L HN 0.457 nan 8.230 nan 0.000 0.445 274 S N 1.881 117.585 115.700 0.007 0.000 2.596 274 S HA 0.200 4.669 4.470 -0.001 0.000 0.260 274 S C 1.177 175.781 174.600 0.006 0.000 1.336 274 S CA -0.116 58.088 58.200 0.007 0.000 0.993 274 S CB 1.274 64.480 63.200 0.010 0.000 0.923 274 S HN 0.704 nan 8.310 nan 0.000 0.567 275 A N 0.809 123.632 122.820 0.005 0.000 1.908 275 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 275 A C 2.139 179.729 177.584 0.010 0.000 1.181 275 A CA 1.653 53.693 52.037 0.004 0.000 0.627 275 A CB -1.190 17.813 19.000 0.005 0.000 0.818 275 A HN 0.765 nan 8.150 nan 0.000 0.445 276 L N -0.250 120.983 121.223 0.016 0.000 1.989 276 L HA -0.225 4.115 4.340 -0.001 0.000 0.211 276 L C 2.479 179.367 176.870 0.031 0.000 1.071 276 L CA 2.247 57.101 54.840 0.024 0.000 0.749 276 L CB -0.773 41.301 42.059 0.025 0.000 0.890 276 L HN 0.450 nan 8.230 nan 0.000 0.431 277 E N -0.278 119.941 120.200 0.032 0.000 2.085 277 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 277 E C 2.184 178.810 176.600 0.043 0.000 0.994 277 E CA 1.208 57.637 56.400 0.048 0.000 0.801 277 E CB -0.133 29.591 29.700 0.040 0.000 0.743 277 E HN 0.436 nan 8.360 nan 0.000 0.453 278 K N 0.716 121.126 120.400 0.016 0.000 2.032 278 K HA -0.165 4.155 4.320 -0.001 0.000 0.209 278 K C 1.889 178.478 176.600 -0.017 0.000 1.048 278 K CA 1.633 57.914 56.287 -0.010 0.000 0.927 278 K CB -0.284 32.200 32.500 -0.027 0.000 0.712 278 K HN 0.153 nan 8.250 nan 0.000 0.441 279 N N 0.777 119.477 118.700 0.000 0.000 2.061 279 N HA -0.217 4.523 4.740 -0.001 0.000 0.193 279 N C 1.916 177.422 175.510 -0.007 0.000 1.030 279 N CA 1.183 54.237 53.050 0.007 0.000 0.856 279 N CB -0.223 38.279 38.487 0.025 0.000 1.023 279 N HN 0.201 nan 8.380 nan 0.000 0.424 280 A N 0.721 123.547 122.820 0.011 0.000 1.969 280 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 280 A C 2.385 179.884 177.584 -0.142 0.000 1.169 280 A CA 1.024 53.053 52.037 -0.013 0.000 0.635 280 A CB -0.556 18.516 19.000 0.120 0.000 0.810 280 A HN 0.120 nan 8.150 nan 0.000 0.445 281 V N 0.433 120.324 119.914 -0.037 0.000 2.379 281 V HA -0.198 3.922 4.120 -0.001 0.000 0.245 281 V C 2.410 178.414 176.094 -0.150 0.000 1.044 281 V CA 1.513 63.777 62.300 -0.060 0.000 1.036 281 V CB -0.578 31.266 31.823 0.036 0.000 0.664 281 V HN 0.493 nan 8.190 nan 0.000 0.453 282 I N 0.194 120.679 120.570 -0.142 0.000 2.179 282 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 282 I C 2.418 178.384 176.117 -0.251 0.000 1.088 282 I CA 1.662 62.835 61.300 -0.212 0.000 1.357 282 I CB -1.238 36.662 38.000 -0.166 0.000 1.051 282 I HN 0.356 nan 8.210 nan 0.000 0.409 283 K N 0.797 121.130 120.400 -0.112 0.000 2.063 283 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 283 K C 2.216 178.749 176.600 -0.112 0.000 1.048 283 K CA 1.681 57.953 56.287 -0.025 0.000 0.928 283 K CB -0.224 32.261 32.500 -0.025 0.000 0.713 283 K HN 0.316 nan 8.250 nan 0.000 0.442 284 A N 1.583 124.222 122.820 -0.302 0.000 1.877 284 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 284 A C 2.400 179.885 177.584 -0.164 0.000 1.186 284 A CA 1.925 53.740 52.037 -0.370 0.000 0.620 284 A CB -0.808 17.706 19.000 -0.810 0.000 0.822 284 A HN 0.347 nan 8.150 nan 0.000 0.443 285 A N -1.016 121.711 122.820 -0.154 0.000 1.873 285 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 285 A C 2.098 179.658 177.584 -0.040 0.000 1.193 285 A CA 1.917 53.889 52.037 -0.108 0.000 0.629 285 A CB -0.996 17.980 19.000 -0.041 0.000 0.826 285 A HN 0.581 nan 8.150 nan 0.000 0.447 286 Y N -0.212 120.141 120.300 0.088 0.000 2.224 286 Y HA -0.140 4.410 4.550 -0.001 0.000 0.289 286 Y C 2.619 178.603 175.900 0.139 0.000 1.146 286 Y CA 1.372 59.571 58.100 0.165 0.000 1.182 286 Y CB -0.562 37.956 38.460 0.097 0.000 0.983 286 Y HN 0.279 nan 8.280 nan 0.000 0.524 287 R N -0.530 120.085 120.500 0.192 0.000 2.092 287 R HA -0.185 4.155 4.340 -0.001 0.000 0.231 287 R C 2.191 178.533 176.300 0.069 0.000 1.119 287 R CA 1.391 57.560 56.100 0.116 0.000 0.970 287 R CB -0.240 30.092 30.300 0.054 0.000 0.864 287 R HN 0.254 nan 8.270 nan 0.000 0.440 288 Q N 0.707 120.520 119.800 0.020 0.000 2.083 288 Q HA -0.067 4.273 4.340 -0.001 0.000 0.198 288 Q C 1.731 177.679 176.000 -0.087 0.000 0.969 288 Q CA 1.417 57.208 55.803 -0.019 0.000 0.838 288 Q CB 0.150 28.852 28.738 -0.061 0.000 0.900 288 Q HN 0.156 nan 8.270 nan 0.000 0.436 289 I N -0.697 119.779 120.570 -0.156 0.000 2.400 289 I HA -0.059 4.110 4.170 -0.001 0.000 0.248 289 I C 1.305 176.994 176.117 -0.714 0.000 1.109 289 I CA 1.163 62.198 61.300 -0.442 0.000 1.425 289 I CB -0.821 36.867 38.000 -0.519 0.000 1.094 289 I HN 0.173 nan 8.210 nan 0.000 0.425 290 F N 0.451 120.339 119.950 -0.104 0.000 2.717 290 F HA 0.177 4.703 4.527 -0.001 0.000 0.297 290 F C 0.897 176.765 175.800 0.113 0.000 1.113 290 F CA -0.056 57.989 58.000 0.076 0.000 1.319 290 F CB 0.036 39.096 39.000 0.101 0.000 1.097 290 F HN 0.074 nan 8.300 nan 0.000 0.595 291 E N 0.808 121.121 120.200 0.188 0.000 2.957 291 E HA -0.235 4.114 4.350 -0.001 0.000 0.287 291 E C 0.041 176.738 176.600 0.161 0.000 0.976 291 E CA 0.523 57.023 56.400 0.166 0.000 0.907 291 E CB -1.658 28.162 29.700 0.199 0.000 1.456 291 E HN 0.635 nan 8.360 nan 0.000 0.421 292 R N -0.890 119.703 120.500 0.155 0.000 2.747 292 R HA 0.476 4.816 4.340 -0.001 0.000 0.272 292 R C -1.626 174.704 176.300 0.050 0.000 1.032 292 R CA -1.076 55.073 56.100 0.081 0.000 0.896 292 R CB 0.956 31.283 30.300 0.044 0.000 1.253 292 R HN -0.214 nan 8.270 nan 0.000 0.461 293 D N 0.672 121.074 120.400 0.003 0.000 2.304 293 D HA 0.430 5.070 4.640 -0.001 0.000 0.250 293 D C -0.056 176.111 176.300 -0.222 0.000 1.107 293 D CA 0.127 54.105 54.000 -0.036 0.000 0.885 293 D CB 1.221 42.025 40.800 0.007 0.000 1.192 293 D HN 0.322 nan 8.370 nan 0.000 0.436 299 S N 0.689 116.487 115.700 0.164 0.000 2.556 299 S HA 0.298 4.767 4.470 -0.001 0.000 0.271 299 S C 0.195 174.857 174.600 0.104 0.000 1.135 299 S CA -0.214 58.043 58.200 0.094 0.000 0.858 299 S CB 2.490 65.737 63.200 0.077 0.000 1.114 299 S HN 0.379 nan 8.310 nan 0.000 0.468 300 Q N 1.314 121.163 119.800 0.081 0.000 2.135 300 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 300 Q C 1.894 177.987 176.000 0.156 0.000 0.981 300 Q CA 2.194 58.054 55.803 0.094 0.000 0.856 300 Q CB -0.411 28.360 28.738 0.055 0.000 0.902 300 Q HN 0.808 nan 8.270 nan 0.000 0.425 301 S N -0.230 115.560 115.700 0.150 0.000 2.355 301 S HA -0.098 4.372 4.470 -0.001 0.000 0.222 301 S C 1.932 176.679 174.600 0.246 0.000 1.031 301 S CA 1.016 59.343 58.200 0.212 0.000 0.993 301 S CB -0.199 63.097 63.200 0.159 0.000 0.859 301 S HN 0.461 nan 8.310 nan 0.000 0.453 302 I N 1.671 122.356 120.570 0.191 0.000 2.226 302 I HA -0.089 4.081 4.170 -0.001 0.000 0.245 302 I C 2.748 179.021 176.117 0.261 0.000 1.100 302 I CA 1.501 62.926 61.300 0.207 0.000 1.374 302 I CB -1.847 36.207 38.000 0.091 0.000 1.057 302 I HN 0.398 nan 8.210 nan 0.000 0.413 303 S N 0.132 115.971 115.700 0.233 0.000 2.368 303 S HA -0.254 4.216 4.470 -0.001 0.000 0.225 303 S C 2.248 176.969 174.600 0.201 0.000 1.030 303 S CA 1.282 59.608 58.200 0.210 0.000 0.999 303 S CB -0.526 62.767 63.200 0.155 0.000 0.844 303 S HN 0.467 nan 8.310 nan 0.000 0.459 304 Y N 1.481 121.849 120.300 0.114 0.000 2.145 304 Y HA -0.040 4.510 4.550 -0.001 0.000 0.286 304 Y C 1.941 177.911 175.900 0.118 0.000 1.145 304 Y CA 1.416 59.572 58.100 0.094 0.000 1.148 304 Y CB -0.814 37.692 38.460 0.077 0.000 0.981 304 Y HN 0.250 nan 8.280 nan 0.000 0.507 305 L N 1.179 122.367 121.223 -0.060 0.000 2.013 305 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 305 L C 2.585 179.447 176.870 -0.014 0.000 1.073 305 L CA 2.341 57.166 54.840 -0.026 0.000 0.753 305 L CB -1.311 40.939 42.059 0.319 0.000 0.890 305 L HN 0.489 nan 8.230 nan 0.000 0.432 306 E N -1.031 119.230 120.200 0.102 0.000 2.106 306 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 306 E C 2.221 178.703 176.600 -0.197 0.000 0.984 306 E CA 1.280 57.635 56.400 -0.073 0.000 0.806 306 E CB 0.040 29.842 29.700 0.170 0.000 0.750 306 E HN 0.606 nan 8.360 nan 0.000 0.458 307 S N 0.065 115.688 115.700 -0.128 0.000 2.402 307 S HA -0.165 4.305 4.470 -0.001 0.000 0.229 307 S C 1.952 176.435 174.600 -0.195 0.000 1.021 307 S CA 0.699 58.825 58.200 -0.124 0.000 0.974 307 S CB -0.136 63.042 63.200 -0.037 0.000 0.800 307 S HN 0.233 nan 8.310 nan 0.000 0.484 308 Q N 0.612 120.222 119.800 -0.317 0.000 2.046 308 Q HA 0.019 4.359 4.340 -0.001 0.000 0.200 308 Q C 2.501 178.355 176.000 -0.243 0.000 0.975 308 Q CA 1.481 57.115 55.803 -0.282 0.000 0.836 308 Q CB -0.926 27.594 28.738 -0.364 0.000 0.896 308 Q HN 0.543 nan 8.270 nan 0.000 0.428 309 V N 0.958 120.650 119.914 -0.370 0.000 2.453 309 V HA -0.189 3.931 4.120 -0.001 0.000 0.247 309 V C 2.505 178.409 176.094 -0.318 0.000 1.048 309 V CA 1.627 63.671 62.300 -0.427 0.000 1.049 309 V CB -0.310 30.947 31.823 -0.944 0.000 0.672 309 V HN 0.272 nan 8.190 nan 0.000 0.457 310 R N 0.153 120.470 120.500 -0.304 0.000 2.096 310 R HA -0.165 4.175 4.340 -0.001 0.000 0.235 310 R C 2.135 178.363 176.300 -0.120 0.000 1.127 310 R CA 1.883 57.870 56.100 -0.189 0.000 0.968 310 R CB -0.390 29.821 30.300 -0.150 0.000 0.861 310 R HN 0.610 nan 8.270 nan 0.000 0.440 311 N N -0.626 118.006 118.700 -0.114 0.000 2.412 311 N HA -0.049 4.691 4.740 -0.001 0.000 0.184 311 N C 0.470 175.944 175.510 -0.060 0.000 1.101 311 N CA 0.965 53.972 53.050 -0.070 0.000 0.881 311 N CB 0.607 39.061 38.487 -0.054 0.000 0.969 311 N HN 0.464 nan 8.380 nan 0.000 0.459 312 G N 1.076 109.830 108.800 -0.077 0.000 2.159 312 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.256 312 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.256 312 G C 0.571 175.446 174.900 -0.042 0.000 0.977 312 G CA 0.433 45.500 45.100 -0.054 0.000 0.652 312 G HN 0.401 nan 8.290 nan 0.000 0.531 313 D N 0.063 120.432 120.400 -0.052 0.000 2.178 313 D HA 0.040 4.680 4.640 -0.001 0.000 0.202 313 D C 1.731 178.016 176.300 -0.026 0.000 0.974 313 D CA 1.499 55.480 54.000 -0.032 0.000 0.841 313 D CB 0.238 41.018 40.800 -0.034 0.000 0.953 313 D HN 0.837 nan 8.370 nan 0.000 0.478 314 I N -1.952 118.590 120.570 -0.046 0.000 2.785 314 I HA 0.378 4.547 4.170 -0.001 0.000 0.302 314 I C 0.372 176.478 176.117 -0.018 0.000 1.069 314 I CA -0.981 60.309 61.300 -0.018 0.000 1.045 314 I CB 2.321 40.321 38.000 -0.001 0.000 1.236 314 I HN -0.232 nan 8.210 nan 0.000 0.429 318 E N 0.648 120.871 120.200 0.039 0.000 2.152 318 E HA -0.054 4.296 4.350 -0.001 0.000 0.192 318 E C 1.445 178.095 176.600 0.083 0.000 0.983 318 E CA 1.426 57.844 56.400 0.029 0.000 0.818 318 E CB -0.187 29.536 29.700 0.039 0.000 0.758 318 E HN 0.344 nan 8.360 nan 0.000 0.467 319 F N 0.132 120.052 119.950 -0.050 0.000 2.102 319 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 319 F C 2.022 177.789 175.800 -0.055 0.000 1.105 319 F CA 1.158 59.128 58.000 -0.050 0.000 1.239 319 F CB -0.666 38.298 39.000 -0.060 0.000 0.991 319 F HN -0.067 nan 8.300 nan 0.000 0.474 320 V N 1.139 120.982 119.914 -0.118 0.000 2.282 320 V HA -0.348 3.772 4.120 -0.001 0.000 0.249 320 V C 2.691 178.627 176.094 -0.264 0.000 1.057 320 V CA 2.368 64.527 62.300 -0.236 0.000 1.032 320 V CB -0.805 30.954 31.823 -0.106 0.000 0.645 320 V HN 0.314 nan 8.190 nan 0.000 0.447 321 R N -0.134 120.249 120.500 -0.196 0.000 2.094 321 R HA -0.196 4.144 4.340 -0.001 0.000 0.239 321 R C 2.578 178.776 176.300 -0.170 0.000 1.137 321 R CA 1.995 57.981 56.100 -0.190 0.000 0.943 321 R CB -0.204 30.012 30.300 -0.141 0.000 0.850 321 R HN 0.464 nan 8.270 nan 0.000 0.433 322 R N 0.135 120.565 120.500 -0.115 0.000 2.075 322 R HA -0.059 4.281 4.340 -0.001 0.000 0.232 322 R C 2.485 178.732 176.300 -0.089 0.000 1.126 322 R CA 1.188 57.251 56.100 -0.062 0.000 0.963 322 R CB -0.358 29.957 30.300 0.024 0.000 0.858 322 R HN 0.280 nan 8.270 nan 0.000 0.435 323 L N 0.371 121.480 121.223 -0.189 0.000 2.079 323 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 323 L C 2.517 179.259 176.870 -0.212 0.000 1.081 323 L CA 1.288 56.042 54.840 -0.144 0.000 0.752 323 L CB -0.490 41.390 42.059 -0.299 0.000 0.896 323 L HN 0.250 nan 8.230 nan 0.000 0.433 324 A N -0.598 121.965 122.820 -0.429 0.000 2.167 324 A HA -0.103 4.217 4.320 -0.001 0.000 0.214 324 A C 2.146 179.463 177.584 -0.446 0.000 1.151 324 A CA 0.927 52.485 52.037 -0.799 0.000 0.735 324 A CB -0.156 18.367 19.000 -0.794 0.000 0.802 324 A HN 0.324 nan 8.150 nan 0.000 0.467 325 K N 0.739 121.018 120.400 -0.201 0.000 2.356 325 K HA 0.051 4.371 4.320 -0.001 0.000 0.195 325 K C 0.808 177.419 176.600 0.018 0.000 1.037 325 K CA 0.489 56.722 56.287 -0.090 0.000 1.014 325 K CB 0.160 32.611 32.500 -0.081 0.000 0.815 325 K HN 0.551 nan 8.250 nan 0.000 0.507 326 S N 1.396 117.142 115.700 0.078 0.000 2.573 326 S HA 0.049 4.518 4.470 -0.001 0.000 0.277 326 S C -1.947 172.760 174.600 0.178 0.000 1.346 326 S CA -1.088 57.198 58.200 0.144 0.000 1.034 326 S CB 0.724 64.047 63.200 0.205 0.000 0.879 326 S HN -0.166 nan 8.310 nan 0.000 0.528 327 P HA -0.107 nan 4.420 nan 0.000 0.216 327 P C 1.634 179.018 177.300 0.140 0.000 1.150 327 P CA 0.547 63.715 63.100 0.113 0.000 0.843 327 P CB -0.053 31.691 31.700 0.074 0.000 0.787 328 L N -1.758 119.561 121.223 0.161 0.000 2.046 328 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 328 L C 2.411 179.487 176.870 0.343 0.000 1.077 328 L CA 1.765 56.701 54.840 0.160 0.000 0.747 328 L CB -1.400 40.685 42.059 0.044 0.000 0.896 328 L HN -0.086 nan 8.230 nan 0.000 0.432 329 Y N 0.129 120.673 120.300 0.407 0.000 2.200 329 Y HA -0.244 4.305 4.550 -0.001 0.000 0.290 329 Y C 2.888 178.951 175.900 0.272 0.000 1.137 329 Y CA 2.078 60.397 58.100 0.365 0.000 1.163 329 Y CB -0.161 38.367 38.460 0.114 0.000 0.988 329 Y HN 0.204 nan 8.280 nan 0.000 0.518 330 R N 1.288 121.990 120.500 0.337 0.000 2.081 330 R HA -0.206 4.134 4.340 -0.001 0.000 0.235 330 R C 2.308 178.719 176.300 0.186 0.000 1.131 330 R CA 2.146 58.415 56.100 0.282 0.000 0.960 330 R CB -0.387 30.025 30.300 0.187 0.000 0.856 330 R HN 0.489 nan 8.270 nan 0.000 0.436 331 K N -0.163 120.289 120.400 0.086 0.000 2.288 331 K HA -0.175 4.145 4.320 -0.001 0.000 0.201 331 K C 1.941 178.481 176.600 -0.099 0.000 1.048 331 K CA 1.547 57.839 56.287 0.008 0.000 0.956 331 K CB -0.029 32.466 32.500 -0.007 0.000 0.746 331 K HN 0.314 nan 8.250 nan 0.000 0.461 332 Q N -0.617 119.062 119.800 -0.201 0.000 2.304 332 Q HA 0.050 4.390 4.340 -0.001 0.000 0.204 332 Q C 0.476 176.224 176.000 -0.420 0.000 0.936 332 Q CA 0.540 56.061 55.803 -0.470 0.000 0.878 332 Q CB 0.344 28.580 28.738 -0.835 0.000 0.983 332 Q HN 0.378 nan 8.270 nan 0.000 0.516 333 F N -1.259 118.673 119.950 -0.030 0.000 2.661 333 F HA 0.270 4.796 4.527 -0.001 0.000 0.306 333 F C 0.583 176.585 175.800 0.337 0.000 1.094 333 F CA -0.320 57.717 58.000 0.061 0.000 1.254 333 F CB 0.622 39.321 39.000 -0.501 0.000 1.040 333 F HN 0.106 nan 8.300 nan 0.000 0.562 334 F N -0.258 119.869 119.950 0.295 0.000 1.964 334 F HA 0.182 4.708 4.527 -0.001 0.000 0.248 334 F C 2.250 178.169 175.800 0.199 0.000 1.051 334 F CA 0.341 58.521 58.000 0.300 0.000 1.221 334 F CB -0.205 38.953 39.000 0.263 0.000 1.497 334 F HN -0.250 nan 8.300 nan 0.000 0.653 335 E N 1.441 121.790 120.200 0.248 0.000 2.070 335 E HA -0.185 4.165 4.350 -0.001 0.000 0.197 335 E C -0.903 175.610 176.600 -0.145 0.000 1.004 335 E CA 1.980 58.417 56.400 0.062 0.000 0.805 335 E CB -1.488 28.262 29.700 0.082 0.000 0.744 335 E HN 0.283 nan 8.360 nan 0.000 0.451 336 P HA 0.076 nan 4.420 nan 0.000 0.242 336 P C -0.541 176.307 177.300 -0.754 0.000 1.197 336 P CA 0.587 63.326 63.100 -0.602 0.000 0.765 336 P CB -0.250 30.931 31.700 -0.864 0.000 0.936 337 F N -0.297 119.594 119.950 -0.098 0.000 2.577 337 F HA 0.382 4.909 4.527 -0.000 0.000 0.318 337 F C 1.076 176.787 175.800 -0.149 0.000 1.065 337 F CA -2.010 55.932 58.000 -0.097 0.000 0.929 337 F CB 1.188 40.151 39.000 -0.063 0.000 1.237 337 F HN -0.314 nan 8.300 nan 0.000 0.468 338 I N -0.362 120.280 120.570 0.119 0.000 2.892 338 I HA 0.087 4.257 4.170 -0.001 0.000 0.287 338 I C 0.754 176.889 176.117 0.030 0.000 1.205 338 I CA -0.504 60.826 61.300 0.051 0.000 1.409 338 I CB 0.357 38.401 38.000 0.075 0.000 1.367 338 I HN 0.571 nan 8.210 nan 0.000 0.597 339 N N 3.000 121.725 118.700 0.042 0.000 2.132 339 N HA -0.176 4.564 4.740 -0.001 0.000 0.191 339 N C 1.771 177.416 175.510 0.225 0.000 1.015 339 N CA 1.776 54.885 53.050 0.098 0.000 0.864 339 N CB -0.499 38.074 38.487 0.144 0.000 1.006 339 N HN 0.740 nan 8.380 nan 0.000 0.430 340 S N 0.381 116.231 115.700 0.249 0.000 2.359 340 S HA -0.143 4.326 4.470 -0.001 0.000 0.224 340 S C 1.976 176.595 174.600 0.032 0.000 1.035 340 S CA 1.155 59.430 58.200 0.124 0.000 1.018 340 S CB -0.089 63.086 63.200 -0.041 0.000 0.876 340 S HN 0.288 nan 8.310 nan 0.000 0.448 341 R N 1.851 122.351 120.500 0.001 0.000 2.073 341 R HA 0.166 4.505 4.340 -0.001 0.000 0.229 341 R C 2.164 178.396 176.300 -0.113 0.000 1.120 341 R CA 1.497 57.535 56.100 -0.103 0.000 0.967 341 R CB -0.989 29.221 30.300 -0.149 0.000 0.862 341 R HN 0.294 nan 8.270 nan 0.000 0.436 342 A N 0.904 123.727 122.820 0.005 0.000 1.940 342 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 342 A C 2.226 179.926 177.584 0.194 0.000 1.176 342 A CA 1.571 53.686 52.037 0.131 0.000 0.631 342 A CB -0.787 18.282 19.000 0.115 0.000 0.814 342 A HN 0.448 nan 8.150 nan 0.000 0.446 343 L N -0.374 120.960 121.223 0.185 0.000 2.012 343 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 343 L C 2.456 179.407 176.870 0.135 0.000 1.073 343 L CA 2.306 57.280 54.840 0.223 0.000 0.748 343 L CB -0.424 41.777 42.059 0.236 0.000 0.891 343 L HN 0.520 nan 8.230 nan 0.000 0.431 344 E N -0.071 120.116 120.200 -0.022 0.000 2.058 344 E HA -0.263 4.087 4.350 -0.001 0.000 0.194 344 E C 2.258 178.797 176.600 -0.101 0.000 0.997 344 E CA 1.665 57.997 56.400 -0.112 0.000 0.801 344 E CB -0.263 29.340 29.700 -0.163 0.000 0.746 344 E HN 0.537 nan 8.360 nan 0.000 0.450 345 L N 0.386 121.520 121.223 -0.147 0.000 2.141 345 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 345 L C 2.500 179.170 176.870 -0.334 0.000 1.094 345 L CA 0.770 55.418 54.840 -0.320 0.000 0.763 345 L CB -0.349 41.564 42.059 -0.243 0.000 0.908 345 L HN 0.152 nan 8.230 nan 0.000 0.437 346 A N -0.474 122.354 122.820 0.014 0.000 1.929 346 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 346 A C 2.020 179.596 177.584 -0.013 0.000 1.176 346 A CA 1.052 53.136 52.037 0.079 0.000 0.628 346 A CB -0.612 18.489 19.000 0.169 0.000 0.816 346 A HN 0.265 nan 8.150 nan 0.000 0.444 347 F N 0.151 120.002 119.950 -0.165 0.000 2.134 347 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 347 F C 2.441 178.129 175.800 -0.186 0.000 1.097 347 F CA 1.785 59.676 58.000 -0.181 0.000 1.264 347 F CB -0.227 38.661 39.000 -0.187 0.000 1.001 347 F HN 0.235 nan 8.300 nan 0.000 0.479 348 R N -0.509 119.939 120.500 -0.087 0.000 2.070 348 R HA -0.173 4.167 4.340 -0.001 0.000 0.232 348 R C 2.304 178.486 176.300 -0.197 0.000 1.138 348 R CA 1.927 57.906 56.100 -0.201 0.000 0.936 348 R CB -0.559 29.524 30.300 -0.361 0.000 0.839 348 R HN 0.255 nan 8.270 nan 0.000 0.429 349 H N 0.167 119.157 119.070 -0.133 0.000 2.357 349 H HA -0.064 4.492 4.556 -0.000 0.000 0.301 349 H C 2.209 177.429 175.328 -0.180 0.000 1.082 349 H CA 1.728 57.668 56.048 -0.180 0.000 1.342 349 H CB -0.165 29.470 29.762 -0.211 0.000 1.389 349 H HN 0.310 nan 8.280 nan 0.000 0.511 350 I N -0.154 120.386 120.570 -0.049 0.000 2.494 350 I HA -0.098 4.071 4.170 -0.001 0.000 0.250 350 I C 2.038 178.173 176.117 0.029 0.000 1.112 350 I CA 0.576 61.849 61.300 -0.045 0.000 1.438 350 I CB 0.151 38.098 38.000 -0.089 0.000 1.111 350 I HN 0.052 nan 8.210 nan 0.000 0.431 351 L N 0.028 121.226 121.223 -0.042 0.000 2.513 351 L HA 0.260 4.599 4.340 -0.001 0.000 0.222 351 L C 1.430 178.317 176.870 0.028 0.000 1.096 351 L CA 0.612 55.463 54.840 0.019 0.000 0.857 351 L CB 0.036 41.976 42.059 -0.199 0.000 1.026 351 L HN 0.480 nan 8.230 nan 0.000 0.469 352 G N 1.724 110.501 108.800 -0.038 0.000 2.136 352 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.242 352 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.242 352 G C 0.220 175.094 174.900 -0.043 0.000 0.989 352 G CA 0.522 45.594 45.100 -0.048 0.000 0.682 352 G HN 0.540 nan 8.290 nan 0.000 0.522 353 R N -1.587 118.897 120.500 -0.026 0.000 2.716 353 R HA 0.675 5.015 4.340 -0.001 0.000 0.271 353 R C 0.334 176.669 176.300 0.057 0.000 1.028 353 R CA -0.475 55.621 56.100 -0.006 0.000 0.883 353 R CB 0.240 30.522 30.300 -0.031 0.000 1.250 353 R HN 0.906 nan 8.270 nan 0.000 0.465 354 G N 1.061 109.859 108.800 -0.003 0.000 2.572 354 G HA2 0.471 4.430 3.960 -0.001 0.000 0.261 354 G HA3 0.471 4.430 3.960 -0.001 0.000 0.261 354 G C -2.287 172.537 174.900 -0.127 0.000 1.197 354 G CA -1.588 43.471 45.100 -0.068 0.000 0.870 354 G HN 0.425 nan 8.290 nan 0.000 0.548 355 P HA 0.061 nan 4.420 nan 0.000 0.266 355 P C 0.664 177.824 177.300 -0.234 0.000 1.195 355 P CA -0.012 62.703 63.100 -0.643 0.000 0.768 355 P CB 1.417 32.636 31.700 -0.801 0.000 0.838 356 S N 2.001 117.636 115.700 -0.107 0.000 2.315 356 S HA 0.042 4.511 4.470 -0.001 0.000 0.211 356 S C 0.768 175.342 174.600 -0.043 0.000 1.029 356 S CA 1.034 59.212 58.200 -0.037 0.000 0.956 356 S CB -0.323 62.892 63.200 0.025 0.000 0.918 356 S HN 0.641 nan 8.310 nan 0.000 0.470 357 S N -0.287 115.401 115.700 -0.019 0.000 2.689 357 S HA 0.526 4.996 4.470 -0.001 0.000 0.306 357 S C 0.534 175.123 174.600 -0.019 0.000 1.104 357 S CA -0.759 57.433 58.200 -0.013 0.000 0.973 357 S CB 1.538 64.747 63.200 0.015 0.000 1.121 357 S HN 0.514 nan 8.310 nan 0.000 0.523 358 R N 0.559 121.048 120.500 -0.019 0.000 2.105 358 R HA -0.145 4.194 4.340 -0.001 0.000 0.239 358 R C 2.049 178.354 176.300 0.008 0.000 1.135 358 R CA 1.937 58.025 56.100 -0.021 0.000 0.967 358 R CB -0.484 29.802 30.300 -0.023 0.000 0.861 358 R HN 0.918 nan 8.270 nan 0.000 0.442 359 E N 0.295 120.510 120.200 0.025 0.000 2.077 359 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 359 E C 1.844 178.493 176.600 0.081 0.000 0.989 359 E CA 1.627 58.053 56.400 0.044 0.000 0.800 359 E CB -0.029 29.696 29.700 0.041 0.000 0.746 359 E HN 0.514 nan 8.360 nan 0.000 0.452 360 E N -0.082 120.183 120.200 0.107 0.000 2.072 360 E HA -0.140 4.209 4.350 -0.001 0.000 0.190 360 E C 2.179 178.940 176.600 0.268 0.000 0.982 360 E CA 1.060 57.592 56.400 0.220 0.000 0.803 360 E CB 0.122 29.960 29.700 0.230 0.000 0.755 360 E HN 0.148 nan 8.360 nan 0.000 0.453 361 V N 1.441 121.411 119.914 0.093 0.000 2.250 361 V HA -0.323 3.796 4.120 -0.001 0.000 0.250 361 V C 2.651 178.849 176.094 0.173 0.000 1.060 361 V CA 2.349 64.680 62.300 0.050 0.000 1.030 361 V CB -0.739 31.043 31.823 -0.068 0.000 0.643 361 V HN 0.357 nan 8.190 nan 0.000 0.445 362 Q N 0.585 120.461 119.800 0.126 0.000 2.084 362 Q HA -0.235 4.105 4.340 -0.001 0.000 0.202 362 Q C 2.212 178.320 176.000 0.179 0.000 0.978 362 Q CA 2.353 58.251 55.803 0.159 0.000 0.844 362 Q CB -0.497 28.295 28.738 0.090 0.000 0.898 362 Q HN 0.661 nan 8.270 nan 0.000 0.426 363 K N -1.240 119.232 120.400 0.120 0.000 2.032 363 K HA -0.205 4.115 4.320 -0.001 0.000 0.209 363 K C 1.814 178.382 176.600 -0.052 0.000 1.048 363 K CA 1.653 57.935 56.287 -0.008 0.000 0.927 363 K CB -0.360 32.077 32.500 -0.105 0.000 0.712 363 K HN 0.318 nan 8.250 nan 0.000 0.441 364 Y N -0.559 119.856 120.300 0.191 0.000 2.373 364 Y HA -0.088 4.461 4.550 -0.001 0.000 0.293 364 Y C 2.008 178.040 175.900 0.221 0.000 1.129 364 Y CA 1.067 59.301 58.100 0.224 0.000 1.226 364 Y CB -0.189 38.497 38.460 0.377 0.000 1.000 364 Y HN 0.122 nan 8.280 nan 0.000 0.549 365 F N 0.058 120.128 119.950 0.200 0.000 2.146 365 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 365 F C 2.333 178.191 175.800 0.096 0.000 1.096 365 F CA 1.496 59.574 58.000 0.131 0.000 1.275 365 F CB -0.161 38.886 39.000 0.080 0.000 1.008 365 F HN -0.143 nan 8.300 nan 0.000 0.480 366 S N 1.034 116.766 115.700 0.053 0.000 2.368 366 S HA -0.179 4.291 4.470 -0.001 0.000 0.225 366 S C 1.984 176.535 174.600 -0.081 0.000 1.030 366 S CA 1.604 59.769 58.200 -0.057 0.000 0.999 366 S CB -0.502 62.704 63.200 0.009 0.000 0.844 366 S HN 0.384 nan 8.310 nan 0.000 0.459 367 I N 1.434 121.985 120.570 -0.031 0.000 2.163 367 I HA -0.188 3.981 4.170 -0.001 0.000 0.243 367 I C 2.203 178.319 176.117 -0.001 0.000 1.085 367 I CA 1.017 62.308 61.300 -0.015 0.000 1.347 367 I CB -0.637 37.366 38.000 0.005 0.000 1.044 367 I HN 0.152 nan 8.210 nan 0.000 0.408 368 V N -0.011 119.917 119.914 0.023 0.000 2.261 368 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 368 V C 2.480 178.550 176.094 -0.041 0.000 1.047 368 V CA 2.238 64.569 62.300 0.052 0.000 1.015 368 V CB -1.007 30.893 31.823 0.128 0.000 0.642 368 V HN 0.372 nan 8.190 nan 0.000 0.446 369 S N 0.365 115.919 115.700 -0.242 0.000 2.402 369 S HA -0.230 4.239 4.470 -0.001 0.000 0.233 369 S C 2.192 176.727 174.600 -0.109 0.000 1.030 369 S CA 1.898 59.942 58.200 -0.259 0.000 1.003 369 S CB -0.374 62.554 63.200 -0.453 0.000 0.813 369 S HN 0.754 nan 8.310 nan 0.000 0.477 370 S N 0.564 116.214 115.700 -0.083 0.000 2.404 370 S HA 0.183 4.653 4.470 -0.001 0.000 0.223 370 S C 1.525 176.114 174.600 -0.018 0.000 1.040 370 S CA 0.831 59.005 58.200 -0.044 0.000 0.957 370 S CB 0.005 63.179 63.200 -0.043 0.000 0.826 370 S HN 0.496 nan 8.310 nan 0.000 0.491 371 G N -0.427 108.368 108.800 -0.009 0.000 3.695 371 G HA2 0.540 4.500 3.960 -0.001 0.000 0.277 371 G HA3 0.540 4.500 3.960 -0.001 0.000 0.277 371 G C 0.770 175.671 174.900 0.001 0.000 1.001 371 G CA 0.283 45.380 45.100 -0.004 0.000 0.837 371 G HN 1.103 nan 8.290 nan 0.000 0.492 372 G N 0.350 109.172 108.800 0.037 0.000 2.601 372 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.261 372 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.261 372 G C 0.930 175.803 174.900 -0.045 0.000 1.289 372 G CA 0.120 45.258 45.100 0.065 0.000 0.920 372 G HN 0.943 nan 8.290 nan 0.000 0.571 373 L N 1.843 122.831 121.223 -0.392 0.000 1.990 373 L HA 0.017 4.356 4.340 -0.001 0.000 0.213 373 L C 0.519 177.264 176.870 -0.208 0.000 1.072 373 L CA 3.687 58.218 54.840 -0.516 0.000 0.755 373 L CB -1.292 40.203 42.059 -0.939 0.000 0.889 373 L HN 0.481 nan 8.230 nan 0.000 0.432 374 P HA -0.132 nan 4.420 nan 0.000 0.216 374 P C 1.485 178.744 177.300 -0.067 0.000 1.150 374 P CA 1.987 65.022 63.100 -0.107 0.000 0.837 374 P CB -0.218 31.432 31.700 -0.083 0.000 0.786 375 A N -0.584 122.211 122.820 -0.042 0.000 1.898 375 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 375 A C 2.119 179.714 177.584 0.019 0.000 1.181 375 A CA 1.357 53.386 52.037 -0.013 0.000 0.620 375 A CB -1.640 17.358 19.000 -0.004 0.000 0.819 375 A HN 0.175 nan 8.150 nan 0.000 0.442 376 L N 0.010 121.260 121.223 0.045 0.000 2.046 376 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 376 L C 2.297 179.195 176.870 0.047 0.000 1.077 376 L CA 1.900 56.809 54.840 0.115 0.000 0.747 376 L CB -0.488 41.677 42.059 0.177 0.000 0.896 376 L HN 0.139 nan 8.230 nan 0.000 0.432 377 V N -0.032 119.859 119.914 -0.038 0.000 2.295 377 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 377 V C 2.324 178.354 176.094 -0.107 0.000 1.049 377 V CA 1.967 64.201 62.300 -0.111 0.000 1.024 377 V CB -0.873 30.848 31.823 -0.170 0.000 0.648 377 V HN 0.439 nan 8.190 nan 0.000 0.447 378 D N 0.556 120.908 120.400 -0.078 0.000 2.104 378 D HA -0.159 4.481 4.640 -0.001 0.000 0.194 378 D C 2.236 178.509 176.300 -0.045 0.000 0.994 378 D CA 1.794 55.749 54.000 -0.075 0.000 0.830 378 D CB -0.428 40.340 40.800 -0.053 0.000 0.959 378 D HN 0.435 nan 8.370 nan 0.000 0.452 379 A N 0.634 123.464 122.820 0.017 0.000 1.883 379 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 379 A C 2.445 180.119 177.584 0.149 0.000 1.186 379 A CA 1.045 53.134 52.037 0.087 0.000 0.624 379 A CB -0.824 18.259 19.000 0.137 0.000 0.822 379 A HN 0.202 nan 8.150 nan 0.000 0.444 380 L N -1.012 120.262 121.223 0.084 0.000 1.994 380 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 380 L C 2.528 179.332 176.870 -0.109 0.000 1.071 380 L CA 1.129 55.921 54.840 -0.081 0.000 0.745 380 L CB -0.505 41.400 42.059 -0.257 0.000 0.892 380 L HN 0.249 nan 8.230 nan 0.000 0.431 381 V N -0.400 119.371 119.914 -0.238 0.000 2.515 381 V HA -0.239 3.881 4.120 -0.001 0.000 0.250 381 V C 1.394 177.241 176.094 -0.411 0.000 1.058 381 V CA 1.662 63.615 62.300 -0.579 0.000 1.064 381 V CB -0.367 31.134 31.823 -0.537 0.000 0.675 381 V HN 0.435 nan 8.190 nan 0.000 0.461 382 D N -0.078 120.223 120.400 -0.166 0.000 2.328 382 D HA 0.074 4.714 4.640 -0.001 0.000 0.221 382 D C 1.144 177.452 176.300 0.014 0.000 1.072 382 D CA 0.383 54.343 54.000 -0.068 0.000 0.850 382 D CB 0.054 40.824 40.800 -0.050 0.000 0.922 382 D HN 0.571 nan 8.370 nan 0.000 0.516 383 S N 0.058 115.792 115.700 0.057 0.000 2.584 383 S HA -0.015 4.455 4.470 -0.001 0.000 0.270 383 S C 1.341 176.005 174.600 0.107 0.000 1.346 383 S CA -0.403 57.862 58.200 0.108 0.000 1.018 383 S CB 2.025 65.316 63.200 0.153 0.000 0.899 383 S HN -0.076 nan 8.310 nan 0.000 0.542 384 Q N 0.602 120.454 119.800 0.087 0.000 2.124 384 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 384 Q C 1.983 178.020 176.000 0.061 0.000 0.977 384 Q CA 2.228 58.068 55.803 0.061 0.000 0.850 384 Q CB -0.361 28.404 28.738 0.046 0.000 0.901 384 Q HN 0.914 nan 8.270 nan 0.000 0.429 385 E N -1.357 118.894 120.200 0.085 0.000 2.106 385 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 385 E C 1.628 178.260 176.600 0.052 0.000 0.984 385 E CA 0.855 57.308 56.400 0.088 0.000 0.806 385 E CB -0.221 29.527 29.700 0.079 0.000 0.750 385 E HN 0.541 nan 8.360 nan 0.000 0.458 386 Y N 0.748 121.029 120.300 -0.032 0.000 2.165 386 Y HA -0.265 4.285 4.550 -0.001 0.000 0.286 386 Y C 2.053 177.927 175.900 -0.043 0.000 1.155 386 Y CA 1.909 59.998 58.100 -0.019 0.000 1.164 386 Y CB -0.371 38.113 38.460 0.040 0.000 0.978 386 Y HN 0.104 nan 8.280 nan 0.000 0.513 387 A N -0.276 122.643 122.820 0.165 0.000 1.930 387 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 387 A C 1.815 179.345 177.584 -0.090 0.000 1.175 387 A CA 1.780 53.862 52.037 0.075 0.000 0.627 387 A CB -0.689 18.358 19.000 0.079 0.000 0.815 387 A HN 0.496 nan 8.150 nan 0.000 0.443 388 D N -1.898 118.410 120.400 -0.154 0.000 2.310 388 D HA -0.078 4.562 4.640 -0.001 0.000 0.212 388 D C 1.098 177.012 176.300 -0.644 0.000 0.965 388 D CA 1.225 55.017 54.000 -0.347 0.000 0.879 388 D CB -0.120 40.461 40.800 -0.365 0.000 0.921 388 D HN 0.687 nan 8.370 nan 0.000 0.510 389 Y N -2.069 117.923 120.300 -0.513 0.000 2.664 389 Y HA 0.134 4.684 4.550 -0.001 0.000 0.278 389 Y C 1.424 176.926 175.900 -0.664 0.000 1.130 389 Y CA 0.068 57.709 58.100 -0.765 0.000 1.260 389 Y CB 0.203 37.826 38.460 -1.394 0.000 1.369 389 Y HN -0.151 nan 8.280 nan 0.000 0.499 390 F N -0.996 118.821 119.950 -0.221 0.000 2.680 390 F HA 0.472 4.999 4.527 -0.001 0.000 0.290 390 F C 1.759 177.499 175.800 -0.099 0.000 1.114 390 F CA 0.043 57.879 58.000 -0.272 0.000 1.333 390 F CB -0.658 37.932 39.000 -0.684 0.000 1.091 390 F HN 0.066 nan 8.300 nan 0.000 0.606 391 G N 1.230 110.085 108.800 0.092 0.000 2.594 391 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.297 391 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.297 391 G C 1.075 176.144 174.900 0.282 0.000 1.273 391 G CA 0.686 45.891 45.100 0.175 0.000 0.974 391 G HN 0.221 nan 8.290 nan 0.000 0.552 392 E N 0.744 121.052 120.200 0.181 0.000 2.230 392 E HA 0.039 4.389 4.350 -0.001 0.000 0.192 392 E C 2.320 179.010 176.600 0.150 0.000 0.987 392 E CA 1.511 58.005 56.400 0.156 0.000 0.841 392 E CB 0.172 29.927 29.700 0.092 0.000 0.783 392 E HN 0.767 nan 8.360 nan 0.000 0.481 393 E N -0.081 120.203 120.200 0.139 0.000 2.453 393 E HA 0.091 4.441 4.350 -0.001 0.000 0.211 393 E C -0.059 176.615 176.600 0.123 0.000 0.897 393 E CA 0.093 56.559 56.400 0.109 0.000 1.063 393 E CB 0.827 30.574 29.700 0.078 0.000 1.080 393 E HN -0.076 nan 8.360 nan 0.000 0.512 394 T N 2.204 116.852 114.554 0.156 0.000 2.817 394 T HA 0.213 4.563 4.350 -0.001 0.000 0.293 394 T C 0.131 174.889 174.700 0.096 0.000 0.964 394 T CA -0.346 61.858 62.100 0.172 0.000 1.085 394 T CB 1.862 70.888 68.868 0.263 0.000 0.921 394 T HN -0.189 nan 8.240 nan 0.000 0.502 395 V N 7.152 127.116 119.914 0.084 0.000 2.529 395 V HA 0.141 4.261 4.120 -0.001 0.000 0.292 395 V C -1.860 174.055 176.094 -0.299 0.000 1.028 395 V CA -1.579 60.699 62.300 -0.037 0.000 1.074 395 V CB 0.052 31.907 31.823 0.054 0.000 0.958 395 V HN 0.724 nan 8.190 nan 0.000 0.481 396 P HA 0.176 nan 4.420 nan 0.000 0.267 396 P C -1.164 175.739 177.300 -0.662 0.000 1.200 396 P CA 0.349 62.480 63.100 -1.614 0.000 0.772 396 P CB 0.165 31.168 31.700 -1.161 0.000 0.855 397 Y N -0.173 119.866 120.300 -0.436 0.000 2.562 397 Y HA 0.574 5.123 4.550 -0.001 0.000 0.345 397 Y C -0.748 175.160 175.900 0.012 0.000 1.045 397 Y CA -2.169 55.882 58.100 -0.082 0.000 1.028 397 Y CB 0.520 38.998 38.460 0.031 0.000 1.297 397 Y HN 0.113 nan 8.280 nan 0.000 0.463 398 L N 3.578 124.941 121.223 0.233 0.000 2.601 398 L HA 0.234 4.574 4.340 -0.001 0.000 0.277 398 L C -0.422 176.583 176.870 0.226 0.000 1.219 398 L CA 0.678 55.611 54.840 0.156 0.000 0.915 398 L CB -0.021 42.106 42.059 0.113 0.000 1.160 398 L HN 0.856 nan 8.230 nan 0.000 0.494 399 R N 0.000 120.558 120.500 0.097 0.000 2.786 399 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 399 R CA 0.000 56.140 56.100 0.067 0.000 0.921 399 R CB 0.000 30.245 30.300 -0.091 0.000 0.687 399 R HN 0.000 nan 8.270 nan 0.000 0.535