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 3ir9_1_A DATA FIRST_RESID 252 DATA SEQUENCE AYTDESGLSE LVNAAGEKLQ DLELXGQKNA VRDFFKELIA DSGKVAYGES DATA SEQUENCE QVRANLEINS VDVLLLSEDL RAERVTTKCS VCGYENKWTR RWKPXXPAPA DATA SEQUENCE AGNCPKCGSS LEVTDVTDIV DEFSELADKS NAKVVFVSTD FDEGSQLXNA DATA SEQUENCE FGGIAAILRY NTGV 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 252 A HA 0.000 nan 4.320 nan 0.000 0.244 252 A C 0.000 177.245 177.584 -0.565 0.000 1.274 252 A CA 0.000 51.818 52.037 -0.365 0.000 0.836 252 A CB 0.000 18.709 19.000 -0.485 0.000 0.831 253 Y N 0.256 120.555 120.300 -0.001 0.000 2.563 253 Y HA 0.519 5.069 4.550 -0.000 0.000 0.250 253 Y C 0.461 176.360 175.900 -0.002 0.000 1.126 253 Y CA 0.631 58.730 58.100 -0.002 0.000 1.231 253 Y CB 1.356 39.815 38.460 -0.002 0.000 1.288 253 Y HN 0.116 nan 8.280 nan 0.000 0.537 254 T N -0.267 114.352 114.554 0.108 0.000 2.886 254 T HA 0.117 4.467 4.350 -0.000 0.000 0.330 254 T C -1.643 173.077 174.700 0.033 0.000 1.488 254 T CA -1.031 61.108 62.100 0.065 0.000 1.054 254 T CB 2.186 71.096 68.868 0.069 0.000 1.348 254 T HN -0.076 nan 8.240 nan 0.000 0.489 255 D N 0.680 121.092 120.400 0.021 0.000 2.478 255 D HA 0.173 4.813 4.640 -0.000 0.000 0.234 255 D C 0.702 177.008 176.300 0.010 0.000 1.154 255 D CA 0.753 54.758 54.000 0.009 0.000 0.874 255 D CB 0.838 41.642 40.800 0.007 0.000 1.198 255 D HN 0.597 nan 8.370 nan 0.000 0.455 256 E N -0.240 119.962 120.200 0.003 0.000 2.555 256 E HA 0.026 4.376 4.350 -0.000 0.000 0.209 256 E C 1.473 178.073 176.600 0.001 0.000 0.847 256 E CA 0.329 56.731 56.400 0.004 0.000 1.438 256 E CB 0.120 29.820 29.700 0.001 0.000 1.420 256 E HN 0.383 nan 8.360 nan 0.000 0.755 257 S N -0.251 115.448 115.700 -0.002 0.000 2.595 257 S HA 0.074 4.544 4.470 -0.000 0.000 0.235 257 S C 1.607 176.206 174.600 -0.001 0.000 0.974 257 S CA 0.593 58.792 58.200 -0.003 0.000 0.942 257 S CB -0.323 62.874 63.200 -0.005 0.000 0.766 257 S HN 0.453 nan 8.310 nan 0.000 0.536 258 G N 0.835 109.635 108.800 0.001 0.000 2.246 258 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.273 258 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.273 258 G C 0.339 175.239 174.900 0.001 0.000 1.055 258 G CA 0.304 45.405 45.100 0.001 0.000 0.851 258 G HN 0.447 nan 8.290 nan 0.000 0.500 259 L N 0.058 121.281 121.223 0.000 0.000 2.202 259 L HA 0.170 4.509 4.340 -0.000 0.000 0.205 259 L C 2.562 179.433 176.870 0.001 0.000 1.083 259 L CA 2.387 57.227 54.840 -0.000 0.000 0.790 259 L CB -0.942 41.116 42.059 -0.001 0.000 0.942 259 L HN 0.327 nan 8.230 nan 0.000 0.452 260 S N 0.319 116.020 115.700 0.002 0.000 2.359 260 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 260 S C 1.659 176.260 174.600 0.002 0.000 1.038 260 S CA 1.531 59.733 58.200 0.003 0.000 1.051 260 S CB -0.167 63.036 63.200 0.005 0.000 0.944 260 S HN 0.454 nan 8.310 nan 0.000 0.433 261 E N 1.078 121.280 120.200 0.003 0.000 2.118 261 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 261 E C 2.111 178.712 176.600 0.001 0.000 0.992 261 E CA 0.677 57.079 56.400 0.002 0.000 0.804 261 E CB -0.490 29.212 29.700 0.003 0.000 0.741 261 E HN 0.473 nan 8.360 nan 0.000 0.458 262 L N 0.086 121.309 121.223 0.001 0.000 1.961 262 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 262 L C 2.610 179.480 176.870 -0.000 0.000 1.075 262 L CA 0.835 55.675 54.840 0.000 0.000 0.749 262 L CB -0.731 41.328 42.059 -0.000 0.000 0.890 262 L HN -0.019 nan 8.230 nan 0.000 0.433 263 V N 0.397 120.311 119.914 -0.000 0.000 2.380 263 V HA -0.379 3.741 4.120 -0.000 0.000 0.251 263 V C 2.184 178.277 176.094 -0.001 0.000 1.063 263 V CA 2.378 64.677 62.300 -0.001 0.000 1.055 263 V CB -0.794 31.028 31.823 -0.001 0.000 0.657 263 V HN 0.523 nan 8.190 nan 0.000 0.455 264 N N -0.750 117.950 118.700 -0.000 0.000 2.069 264 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 264 N C 1.876 177.386 175.510 -0.000 0.000 1.031 264 N CA 1.383 54.433 53.050 0.000 0.000 0.852 264 N CB -0.247 38.241 38.487 0.001 0.000 1.018 264 N HN 0.501 nan 8.380 nan 0.000 0.423 265 A N 0.962 123.782 122.820 0.000 0.000 1.842 265 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 265 A C 2.369 179.953 177.584 -0.001 0.000 1.206 265 A CA 2.175 54.212 52.037 -0.000 0.000 0.630 265 A CB -1.543 17.457 19.000 0.000 0.000 0.839 265 A HN 0.455 nan 8.150 nan 0.000 0.447 266 A N -0.765 122.054 122.820 -0.001 0.000 1.903 266 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 266 A C 2.530 180.113 177.584 -0.001 0.000 1.191 266 A CA 2.565 54.601 52.037 -0.001 0.000 0.638 266 A CB -1.708 17.292 19.000 -0.001 0.000 0.823 266 A HN 1.058 nan 8.150 nan 0.000 0.451 267 G N -0.610 108.189 108.800 -0.002 0.000 2.476 267 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 267 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 267 G C 1.470 176.369 174.900 -0.002 0.000 1.164 267 G CA 1.553 46.652 45.100 -0.002 0.000 0.768 267 G HN 0.667 nan 8.290 nan 0.000 0.560 268 E N 0.786 120.985 120.200 -0.001 0.000 2.106 268 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 268 E C 2.469 179.068 176.600 -0.002 0.000 0.984 268 E CA 1.278 57.677 56.400 -0.001 0.000 0.806 268 E CB -0.130 29.569 29.700 -0.000 0.000 0.750 268 E HN 0.485 nan 8.360 nan 0.000 0.458 269 K N 0.239 120.637 120.400 -0.003 0.000 2.057 269 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 269 K C 2.292 178.889 176.600 -0.005 0.000 1.049 269 K CA 1.508 57.792 56.287 -0.004 0.000 0.931 269 K CB -0.363 32.135 32.500 -0.003 0.000 0.714 269 K HN 0.187 nan 8.250 nan 0.000 0.440 270 L N 1.597 122.818 121.223 -0.003 0.000 2.042 270 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 270 L C 2.737 179.606 176.870 -0.002 0.000 1.076 270 L CA 1.436 56.275 54.840 -0.002 0.000 0.749 270 L CB -0.655 41.404 42.059 -0.000 0.000 0.893 270 L HN 0.210 nan 8.230 nan 0.000 0.432 271 Q N 0.072 119.871 119.800 -0.002 0.000 2.045 271 Q HA -0.256 4.083 4.340 -0.000 0.000 0.206 271 Q C 1.934 177.929 176.000 -0.008 0.000 0.991 271 Q CA 1.996 57.798 55.803 -0.001 0.000 0.851 271 Q CB -0.241 28.497 28.738 -0.000 0.000 0.911 271 Q HN 0.521 nan 8.270 nan 0.000 0.418 272 D N 0.364 120.757 120.400 -0.011 0.000 2.178 272 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 272 D C 1.859 178.142 176.300 -0.028 0.000 0.980 272 D CA 0.794 54.781 54.000 -0.022 0.000 0.842 272 D CB -0.155 40.635 40.800 -0.017 0.000 0.948 272 D HN 0.236 nan 8.370 nan 0.000 0.472 273 L N 0.860 122.072 121.223 -0.018 0.000 2.093 273 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 273 L C 2.406 179.265 176.870 -0.019 0.000 1.085 273 L CA 0.960 55.790 54.840 -0.017 0.000 0.755 273 L CB -0.178 41.876 42.059 -0.008 0.000 0.904 273 L HN -0.030 nan 8.230 nan 0.000 0.435 274 E N 0.011 120.204 120.200 -0.010 0.000 2.033 274 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 274 E C 1.274 177.860 176.600 -0.022 0.000 1.011 274 E CA 0.734 57.135 56.400 0.001 0.000 0.815 274 E CB -0.311 29.399 29.700 0.016 0.000 0.755 274 E HN 0.207 nan 8.360 nan 0.000 0.451 278 Q N 0.749 120.538 119.800 -0.018 0.000 2.119 278 Q HA 0.054 4.394 4.340 -0.000 0.000 0.201 278 Q C 2.317 178.347 176.000 0.051 0.000 0.972 278 Q CA 1.256 57.090 55.803 0.051 0.000 0.847 278 Q CB -0.039 28.767 28.738 0.114 0.000 0.903 278 Q HN 0.402 nan 8.270 nan 0.000 0.433 279 K N 0.971 121.255 120.400 -0.194 0.000 1.965 279 K HA -0.114 4.206 4.320 -0.000 0.000 0.214 279 K C 1.795 178.424 176.600 0.049 0.000 1.046 279 K CA 1.506 57.702 56.287 -0.153 0.000 0.944 279 K CB -0.268 32.047 32.500 -0.308 0.000 0.726 279 K HN 0.234 nan 8.250 nan 0.000 0.441 280 N N 0.560 119.264 118.700 0.007 0.000 2.184 280 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 280 N C 1.776 177.318 175.510 0.053 0.000 1.011 280 N CA 0.864 53.937 53.050 0.037 0.000 0.867 280 N CB -0.136 38.359 38.487 0.014 0.000 0.993 280 N HN 0.243 nan 8.380 nan 0.000 0.433 281 A N 0.773 123.620 122.820 0.045 0.000 1.872 281 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 281 A C 2.443 180.045 177.584 0.030 0.000 1.187 281 A CA 0.970 53.026 52.037 0.033 0.000 0.614 281 A CB -0.646 18.363 19.000 0.015 0.000 0.826 281 A HN 0.087 nan 8.150 nan 0.000 0.442 282 V N 0.191 120.135 119.914 0.051 0.000 2.343 282 V HA -0.299 3.820 4.120 -0.000 0.000 0.247 282 V C 2.641 178.683 176.094 -0.086 0.000 1.051 282 V CA 2.379 64.644 62.300 -0.059 0.000 1.036 282 V CB -0.938 30.924 31.823 0.065 0.000 0.654 282 V HN 0.522 nan 8.190 nan 0.000 0.451 283 R N 0.271 120.858 120.500 0.146 0.000 2.081 283 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 283 R C 2.059 178.459 176.300 0.167 0.000 1.131 283 R CA 1.791 58.051 56.100 0.267 0.000 0.960 283 R CB -0.514 29.919 30.300 0.221 0.000 0.856 283 R HN 0.486 nan 8.270 nan 0.000 0.436 284 D N -0.115 120.343 120.400 0.096 0.000 2.178 284 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 284 D C 1.466 177.801 176.300 0.058 0.000 0.974 284 D CA 0.816 54.857 54.000 0.067 0.000 0.841 284 D CB -0.189 40.641 40.800 0.050 0.000 0.953 284 D HN 0.117 nan 8.370 nan 0.000 0.478 285 F N 0.771 120.646 119.950 -0.124 0.000 2.102 285 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 285 F C 1.858 177.589 175.800 -0.115 0.000 1.105 285 F CA 1.124 59.004 58.000 -0.200 0.000 1.239 285 F CB -0.442 38.322 39.000 -0.394 0.000 0.991 285 F HN -0.195 nan 8.300 nan 0.000 0.474 286 F N 1.354 121.152 119.950 -0.254 0.000 2.095 286 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 286 F C 2.391 178.052 175.800 -0.231 0.000 1.104 286 F CA 1.745 59.556 58.000 -0.314 0.000 1.232 286 F CB -1.295 37.683 39.000 -0.037 0.000 0.987 286 F HN -0.054 nan 8.300 nan 0.000 0.475 287 K N -0.264 120.184 120.400 0.080 0.000 2.209 287 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 287 K C 1.872 178.459 176.600 -0.021 0.000 1.048 287 K CA 1.162 57.468 56.287 0.032 0.000 0.940 287 K CB -0.103 32.426 32.500 0.048 0.000 0.729 287 K HN 0.167 nan 8.250 nan 0.000 0.451 288 E N 0.502 120.662 120.200 -0.067 0.000 2.170 288 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 288 E C 1.930 178.466 176.600 -0.108 0.000 0.981 288 E CA 0.515 56.873 56.400 -0.070 0.000 0.830 288 E CB -0.020 29.648 29.700 -0.053 0.000 0.775 288 E HN 0.151 nan 8.360 nan 0.000 0.470 289 L N 1.164 122.253 121.223 -0.222 0.000 2.023 289 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 289 L C 2.131 178.956 176.870 -0.075 0.000 1.073 289 L CA 1.414 56.131 54.840 -0.206 0.000 0.745 289 L CB -0.625 41.181 42.059 -0.422 0.000 0.900 289 L HN -0.009 nan 8.230 nan 0.000 0.435 290 I N 0.427 120.962 120.570 -0.058 0.000 2.127 290 I HA -0.273 3.897 4.170 -0.000 0.000 0.241 290 I C 2.190 178.299 176.117 -0.013 0.000 1.075 290 I CA 1.339 62.625 61.300 -0.023 0.000 1.334 290 I CB -0.878 37.112 38.000 -0.018 0.000 1.040 290 I HN 0.357 nan 8.210 nan 0.000 0.405 291 A N 0.115 122.926 122.820 -0.015 0.000 2.215 291 A HA -0.122 4.198 4.320 -0.000 0.000 0.208 291 A C 1.033 178.615 177.584 -0.003 0.000 1.296 291 A CA 0.801 52.834 52.037 -0.006 0.000 0.918 291 A CB -0.821 18.177 19.000 -0.004 0.000 0.806 291 A HN 0.555 nan 8.150 nan 0.000 0.490 292 D N -1.004 119.394 120.400 -0.003 0.000 4.528 292 D HA -0.445 4.195 4.640 -0.000 0.000 0.253 292 D C 1.541 177.843 176.300 0.004 0.000 0.519 292 D CA 4.432 58.435 54.000 0.006 0.000 1.128 292 D CB -1.152 39.656 40.800 0.012 0.000 0.662 292 D HN 1.198 nan 8.370 nan 0.000 0.364 293 S N -2.869 112.836 115.700 0.008 0.000 1.980 293 S HA -0.282 4.188 4.470 -0.000 0.000 0.219 293 S C 1.963 176.571 174.600 0.013 0.000 1.055 293 S CA 2.734 60.941 58.200 0.011 0.000 1.668 293 S CB -2.063 61.141 63.200 0.008 0.000 2.236 293 S HN 2.190 nan 8.310 nan 0.000 0.569 294 G N 1.587 110.392 108.800 0.010 0.000 2.176 294 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 294 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 294 G C 0.067 174.963 174.900 -0.007 0.000 1.024 294 G CA 0.786 45.889 45.100 0.005 0.000 0.755 294 G HN 0.867 nan 8.290 nan 0.000 0.507 295 K N -0.379 120.020 120.400 -0.002 0.000 2.593 295 K HA 0.460 4.780 4.320 -0.000 0.000 0.208 295 K C 0.737 177.341 176.600 0.007 0.000 1.051 295 K CA 0.430 56.712 56.287 -0.008 0.000 1.111 295 K CB 0.964 33.467 32.500 0.006 0.000 0.849 295 K HN 0.720 nan 8.250 nan 0.000 0.479 296 V N -3.636 116.295 119.914 0.027 0.000 3.156 296 V HA 0.976 5.096 4.120 -0.000 0.000 0.311 296 V C -1.401 174.748 176.094 0.092 0.000 1.208 296 V CA -1.072 61.299 62.300 0.119 0.000 1.063 296 V CB 1.978 33.889 31.823 0.146 0.000 1.098 296 V HN -0.002 nan 8.190 nan 0.000 0.452 297 A N 1.049 123.977 122.820 0.179 0.000 2.585 297 A HA 0.842 5.162 4.320 -0.000 0.000 0.299 297 A C -1.503 176.104 177.584 0.039 0.000 1.047 297 A CA -0.251 51.766 52.037 -0.034 0.000 0.723 297 A CB 0.959 19.903 19.000 -0.093 0.000 1.275 297 A HN 2.408 nan 8.150 nan 0.000 0.408 298 Y N -0.680 119.638 120.300 0.030 0.000 2.625 298 Y HA 0.858 5.408 4.550 -0.000 0.000 0.338 298 Y C 0.361 176.317 175.900 0.094 0.000 1.123 298 Y CA -0.874 57.225 58.100 -0.001 0.000 1.046 298 Y CB 0.781 39.239 38.460 -0.003 0.000 1.299 298 Y HN 2.564 nan 8.280 nan 0.000 0.464 299 G N 0.863 109.827 108.800 0.273 0.000 2.721 299 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 299 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 299 G C 0.245 175.243 174.900 0.163 0.000 1.236 299 G CA -0.014 45.210 45.100 0.206 0.000 0.786 299 G HN 1.220 nan 8.290 nan 0.000 0.616 300 E N 0.371 120.670 120.200 0.165 0.000 2.049 300 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 300 E C 2.526 179.266 176.600 0.234 0.000 1.007 300 E CA 2.120 58.667 56.400 0.244 0.000 0.809 300 E CB -0.186 29.608 29.700 0.157 0.000 0.749 300 E HN 0.606 nan 8.360 nan 0.000 0.450 301 S N -0.284 115.496 115.700 0.133 0.000 2.355 301 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 301 S C 2.042 176.655 174.600 0.022 0.000 1.031 301 S CA 1.555 59.802 58.200 0.078 0.000 0.993 301 S CB -0.228 63.008 63.200 0.060 0.000 0.859 301 S HN 0.368 nan 8.310 nan 0.000 0.453 302 Q N 0.027 119.827 119.800 -0.000 0.000 2.079 302 Q HA -0.062 4.277 4.340 -0.000 0.000 0.200 302 Q C 2.056 178.011 176.000 -0.075 0.000 0.974 302 Q CA 1.548 57.314 55.803 -0.062 0.000 0.840 302 Q CB -0.058 28.601 28.738 -0.132 0.000 0.898 302 Q HN 0.466 nan 8.270 nan 0.000 0.430 303 V N 0.747 120.639 119.914 -0.036 0.000 2.548 303 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 303 V C 2.413 178.395 176.094 -0.187 0.000 1.055 303 V CA 1.718 63.978 62.300 -0.066 0.000 1.065 303 V CB -0.582 31.259 31.823 0.031 0.000 0.681 303 V HN 0.346 nan 8.190 nan 0.000 0.462 304 R N 0.671 121.046 120.500 -0.207 0.000 2.083 304 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 304 R C 2.259 178.404 176.300 -0.258 0.000 1.137 304 R CA 1.859 57.720 56.100 -0.400 0.000 0.951 304 R CB -0.464 29.696 30.300 -0.233 0.000 0.851 304 R HN 0.462 nan 8.270 nan 0.000 0.434 305 A N 0.450 123.179 122.820 -0.151 0.000 2.019 305 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 305 A C 1.668 179.177 177.584 -0.125 0.000 1.164 305 A CA 1.767 53.736 52.037 -0.115 0.000 0.644 305 A CB -0.555 18.398 19.000 -0.077 0.000 0.805 305 A HN 0.552 nan 8.150 nan 0.000 0.449 306 N N -0.369 118.243 118.700 -0.147 0.000 2.250 306 N HA 0.043 4.783 4.740 -0.000 0.000 0.181 306 N C 1.493 176.911 175.510 -0.154 0.000 1.017 306 N CA 0.882 53.840 53.050 -0.154 0.000 0.866 306 N CB -0.238 38.150 38.487 -0.165 0.000 0.985 306 N HN 0.418 nan 8.380 nan 0.000 0.429 307 L N 1.004 122.115 121.223 -0.188 0.000 2.131 307 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 307 L C 1.399 178.184 176.870 -0.142 0.000 1.092 307 L CA 1.188 55.918 54.840 -0.184 0.000 0.759 307 L CB -0.220 41.671 42.059 -0.280 0.000 0.903 307 L HN 0.256 nan 8.230 nan 0.000 0.435 308 E N 0.140 120.256 120.200 -0.140 0.000 2.511 308 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 308 E C 1.167 177.729 176.600 -0.063 0.000 1.066 308 E CA 0.392 56.733 56.400 -0.098 0.000 0.871 308 E CB 0.173 29.816 29.700 -0.095 0.000 0.863 308 E HN 0.667 nan 8.360 nan 0.000 0.520 309 I N -3.461 117.073 120.570 -0.061 0.000 3.994 309 I HA 0.237 4.407 4.170 -0.000 0.000 0.323 309 I C -0.495 175.621 176.117 -0.002 0.000 1.501 309 I CA -0.604 60.683 61.300 -0.023 0.000 1.112 309 I CB 0.368 38.360 38.000 -0.014 0.000 1.254 309 I HN -0.174 nan 8.210 nan 0.000 0.495 310 N N 1.746 120.428 118.700 -0.029 0.000 2.741 310 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 310 N C 1.114 176.629 175.510 0.008 0.000 1.112 310 N CA 1.333 54.378 53.050 -0.008 0.000 0.750 310 N CB -1.538 36.962 38.487 0.022 0.000 1.119 310 N HN 0.805 nan 8.380 nan 0.000 0.561 311 S N -2.176 113.481 115.700 -0.071 0.000 2.575 311 S HA 0.186 4.656 4.470 -0.000 0.000 0.215 311 S C 0.643 175.135 174.600 -0.180 0.000 0.966 311 S CA -0.173 57.906 58.200 -0.203 0.000 0.911 311 S CB 0.648 63.561 63.200 -0.479 0.000 0.780 311 S HN 0.115 nan 8.310 nan 0.000 0.514 312 V N 3.141 122.986 119.914 -0.114 0.000 2.408 312 V HA 0.220 4.340 4.120 -0.000 0.000 0.267 312 V C 1.101 177.161 176.094 -0.057 0.000 1.047 312 V CA -0.148 62.093 62.300 -0.097 0.000 0.937 312 V CB 1.041 32.801 31.823 -0.105 0.000 0.999 312 V HN 0.327 nan 8.190 nan 0.000 0.472 313 D N 4.413 124.787 120.400 -0.043 0.000 2.110 313 D HA -0.033 4.607 4.640 -0.000 0.000 0.202 313 D C 0.405 176.687 176.300 -0.031 0.000 0.975 313 D CA 1.211 55.199 54.000 -0.019 0.000 0.839 313 D CB 0.448 41.247 40.800 -0.001 0.000 0.996 313 D HN 0.343 nan 8.370 nan 0.000 0.464 314 V N 1.416 121.306 119.914 -0.040 0.000 2.531 314 V HA 0.381 4.501 4.120 -0.000 0.000 0.301 314 V C -0.750 175.293 176.094 -0.086 0.000 1.034 314 V CA -1.021 61.246 62.300 -0.056 0.000 0.865 314 V CB 1.927 33.726 31.823 -0.040 0.000 0.995 314 V HN 0.105 nan 8.190 nan 0.000 0.424 315 L N 6.381 127.536 121.223 -0.112 0.000 2.307 315 L HA 0.739 5.078 4.340 -0.000 0.000 0.284 315 L C -1.042 175.715 176.870 -0.188 0.000 1.023 315 L CA -0.038 54.721 54.840 -0.135 0.000 0.810 315 L CB 1.353 43.343 42.059 -0.115 0.000 1.231 315 L HN 0.548 nan 8.230 nan 0.000 0.423 316 L N 6.397 127.497 121.223 -0.205 0.000 2.325 316 L HA 0.605 4.945 4.340 -0.000 0.000 0.281 316 L C -0.916 175.842 176.870 -0.188 0.000 1.004 316 L CA -0.109 54.592 54.840 -0.233 0.000 0.823 316 L CB 1.595 43.465 42.059 -0.316 0.000 1.236 316 L HN 0.477 nan 8.230 nan 0.000 0.415 317 L N 1.565 122.684 121.223 -0.173 0.000 2.385 317 L HA 0.552 4.892 4.340 -0.000 0.000 0.273 317 L C 0.181 177.055 176.870 0.007 0.000 0.990 317 L CA -0.538 54.250 54.840 -0.088 0.000 0.821 317 L CB 2.043 44.048 42.059 -0.090 0.000 1.279 317 L HN 0.543 nan 8.230 nan 0.000 0.412 318 S N 0.636 116.340 115.700 0.006 0.000 2.585 318 S HA 0.026 4.495 4.470 -0.000 0.000 0.273 318 S C 0.893 175.537 174.600 0.074 0.000 1.339 318 S CA -0.223 57.994 58.200 0.028 0.000 1.028 318 S CB 0.904 64.101 63.200 -0.004 0.000 0.906 318 S HN 0.780 nan 8.310 nan 0.000 0.528 319 E N 0.961 121.204 120.200 0.072 0.000 2.512 319 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 319 E C -0.276 176.335 176.600 0.020 0.000 1.083 319 E CA 0.392 56.827 56.400 0.057 0.000 0.873 319 E CB 0.145 29.874 29.700 0.048 0.000 0.897 319 E HN 0.530 nan 8.360 nan 0.000 0.514 320 D N -0.515 119.894 120.400 0.015 0.000 2.469 320 D HA 0.098 4.738 4.640 -0.000 0.000 0.213 320 D C -0.161 176.141 176.300 0.004 0.000 1.135 320 D CA -0.098 53.905 54.000 0.006 0.000 0.834 320 D CB 0.386 41.187 40.800 0.001 0.000 1.009 320 D HN 0.138 nan 8.370 nan 0.000 0.507 321 L N 1.964 123.185 121.223 -0.003 0.000 2.698 321 L HA 0.037 4.377 4.340 -0.000 0.000 0.272 321 L C 0.383 177.245 176.870 -0.015 0.000 1.154 321 L CA 0.378 55.205 54.840 -0.022 0.000 0.964 321 L CB 0.050 42.077 42.059 -0.053 0.000 1.272 321 L HN -0.325 nan 8.230 nan 0.000 0.483 322 R N 4.303 124.809 120.500 0.010 0.000 2.575 322 R HA 0.690 5.030 4.340 -0.000 0.000 0.281 322 R C -0.625 175.713 176.300 0.064 0.000 1.272 322 R CA -0.417 55.713 56.100 0.050 0.000 1.417 322 R CB 1.009 31.364 30.300 0.090 0.000 1.121 322 R HN 0.617 nan 8.270 nan 0.000 0.583 323 A N 1.538 124.373 122.820 0.026 0.000 2.565 323 A HA 0.493 4.812 4.320 -0.000 0.000 0.298 323 A C -1.045 176.519 177.584 -0.033 0.000 1.062 323 A CA -0.889 51.159 52.037 0.018 0.000 0.723 323 A CB 1.426 20.419 19.000 -0.012 0.000 1.282 323 A HN 0.436 nan 8.150 nan 0.000 0.400 324 E N 0.514 120.697 120.200 -0.028 0.000 2.235 324 E HA 0.653 5.003 4.350 -0.000 0.000 0.265 324 E C -0.556 175.958 176.600 -0.143 0.000 0.940 324 E CA -1.158 55.192 56.400 -0.084 0.000 0.819 324 E CB 1.775 31.435 29.700 -0.067 0.000 1.206 324 E HN 0.444 nan 8.360 nan 0.000 0.409 325 R N 1.252 121.668 120.500 -0.140 0.000 2.229 325 R HA 0.279 4.619 4.340 -0.000 0.000 0.332 325 R C -1.580 174.573 176.300 -0.245 0.000 0.989 325 R CA -0.531 55.469 56.100 -0.166 0.000 0.842 325 R CB 0.779 31.049 30.300 -0.050 0.000 1.119 325 R HN 0.353 nan 8.270 nan 0.000 0.456 326 V N 4.686 124.322 119.914 -0.464 0.000 2.370 326 V HA 0.397 4.516 4.120 -0.000 0.000 0.279 326 V C -0.013 175.900 176.094 -0.302 0.000 1.029 326 V CA -0.607 61.405 62.300 -0.479 0.000 0.870 326 V CB 1.559 32.864 31.823 -0.863 0.000 0.984 326 V HN 0.814 nan 8.190 nan 0.000 0.451 327 T N 3.958 118.437 114.554 -0.125 0.000 2.837 327 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 327 T C 0.245 174.961 174.700 0.026 0.000 0.984 327 T CA -0.343 61.740 62.100 -0.029 0.000 1.049 327 T CB 1.394 70.249 68.868 -0.022 0.000 0.947 327 T HN 0.941 nan 8.240 nan 0.000 0.472 328 T N 0.715 115.316 114.554 0.078 0.000 2.900 328 T HA 0.750 5.100 4.350 -0.000 0.000 0.295 328 T C -1.229 173.506 174.700 0.060 0.000 1.044 328 T CA -1.066 61.098 62.100 0.106 0.000 0.995 328 T CB 1.667 70.659 68.868 0.207 0.000 1.072 328 T HN 0.500 nan 8.240 nan 0.000 0.473 329 K N 0.888 121.332 120.400 0.073 0.000 2.498 329 K HA 0.559 4.879 4.320 -0.000 0.000 0.254 329 K C -0.914 175.754 176.600 0.112 0.000 0.933 329 K CA -0.867 55.455 56.287 0.059 0.000 0.806 329 K CB 2.319 34.836 32.500 0.028 0.000 1.301 329 K HN 0.830 nan 8.250 nan 0.000 0.432 330 C N 2.080 121.474 119.300 0.157 0.000 2.644 330 C HA 0.080 4.540 4.460 -0.000 0.000 0.417 330 C C 1.861 176.907 174.990 0.093 0.000 1.304 330 C CA 0.029 59.143 59.018 0.159 0.000 2.035 330 C CB -0.363 27.505 27.740 0.213 0.000 2.673 330 C HN 0.974 nan 8.230 nan 0.000 0.602 331 S N 3.136 118.880 115.700 0.073 0.000 2.561 331 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 331 S C 0.980 175.606 174.600 0.043 0.000 0.977 331 S CA 1.115 59.346 58.200 0.051 0.000 0.926 331 S CB -0.407 62.819 63.200 0.043 0.000 0.769 331 S HN 1.261 nan 8.310 nan 0.000 0.533 332 V N -1.087 118.856 119.914 0.048 0.000 3.161 332 V HA 0.334 4.453 4.120 -0.000 0.000 0.221 332 V C 1.272 177.392 176.094 0.045 0.000 1.296 332 V CA 0.199 62.523 62.300 0.039 0.000 1.306 332 V CB -0.325 31.516 31.823 0.029 0.000 1.171 332 V HN 0.705 nan 8.190 nan 0.000 0.513 333 C N 1.536 120.871 119.300 0.058 0.000 2.517 333 C HA 0.825 5.285 4.460 -0.000 0.000 0.357 333 C C 2.036 177.077 174.990 0.086 0.000 1.485 333 C CA 0.361 59.419 59.018 0.066 0.000 2.148 333 C CB 0.406 28.186 27.740 0.066 0.000 2.019 333 C HN 0.830 nan 8.230 nan 0.000 0.576 334 G N -0.713 108.138 108.800 0.084 0.000 3.210 334 G HA2 0.143 4.103 3.960 -0.000 0.000 0.220 334 G HA3 0.143 4.103 3.960 -0.000 0.000 0.220 334 G C 0.117 175.071 174.900 0.090 0.000 1.200 334 G CA -0.003 45.139 45.100 0.070 0.000 0.834 334 G HN 0.803 nan 8.290 nan 0.000 0.524 335 Y N 2.029 122.341 120.300 0.020 0.000 2.497 335 Y HA 0.335 4.885 4.550 -0.000 0.000 0.334 335 Y C 0.502 176.421 175.900 0.032 0.000 1.199 335 Y CA -0.601 57.513 58.100 0.024 0.000 1.425 335 Y CB 0.576 39.049 38.460 0.022 0.000 1.291 335 Y HN 0.433 nan 8.280 nan 0.000 0.562 336 E N 3.691 123.397 120.200 -0.822 0.000 2.412 336 E HA 0.498 4.848 4.350 -0.000 0.000 0.279 336 E C -2.096 174.088 176.600 -0.694 0.000 0.984 336 E CA -1.139 54.910 56.400 -0.584 0.000 0.788 336 E CB 1.767 31.334 29.700 -0.222 0.000 1.277 336 E HN 0.703 nan 8.360 nan 0.000 0.455 337 N N 0.476 118.998 118.700 -0.297 0.000 2.591 337 N HA 0.466 5.205 4.740 -0.000 0.000 0.263 337 N C -1.778 173.795 175.510 0.105 0.000 1.308 337 N CA -0.905 52.094 53.050 -0.084 0.000 0.837 337 N CB 2.248 40.735 38.487 -0.000 0.000 1.548 337 N HN 0.528 nan 8.380 nan 0.000 0.493 338 K N -0.029 120.473 120.400 0.170 0.000 2.400 338 K HA 0.673 4.993 4.320 -0.000 0.000 0.246 338 K C -1.265 175.570 176.600 0.393 0.000 0.995 338 K CA -0.836 55.567 56.287 0.194 0.000 0.840 338 K CB 2.159 34.702 32.500 0.071 0.000 1.293 338 K HN 0.763 nan 8.250 nan 0.000 0.445 339 W N -1.168 120.151 121.300 0.032 0.000 3.189 339 W HA 0.246 4.906 4.660 -0.000 0.000 0.314 339 W C -1.782 174.765 176.519 0.047 0.000 1.204 339 W CA -0.624 56.745 57.345 0.040 0.000 1.171 339 W CB 0.023 29.506 29.460 0.038 0.000 1.394 339 W HN 0.337 nan 8.180 nan 0.000 0.568 340 T N 2.964 117.623 114.554 0.175 0.000 2.771 340 T HA 0.601 4.951 4.350 -0.000 0.000 0.281 340 T C -0.305 174.451 174.700 0.094 0.000 0.982 340 T CA -0.568 61.538 62.100 0.009 0.000 0.978 340 T CB 1.308 70.203 68.868 0.044 0.000 0.930 340 T HN 0.510 nan 8.240 nan 0.000 0.447 341 R N 1.846 122.301 120.500 -0.075 0.000 2.599 341 R HA 0.556 4.896 4.340 -0.000 0.000 0.295 341 R C -0.449 175.885 176.300 0.055 0.000 0.963 341 R CA -1.027 55.109 56.100 0.061 0.000 0.883 341 R CB 1.063 31.359 30.300 -0.007 0.000 1.171 341 R HN 0.401 nan 8.270 nan 0.000 0.450 342 R N 3.248 123.803 120.500 0.091 0.000 2.421 342 R HA 0.011 4.350 4.340 -0.000 0.000 0.305 342 R C -0.953 175.415 176.300 0.114 0.000 1.039 342 R CA -0.272 55.882 56.100 0.090 0.000 1.003 342 R CB 0.354 30.694 30.300 0.067 0.000 0.959 342 R HN 0.801 nan 8.270 nan 0.000 0.427 343 W N 6.080 127.365 121.300 -0.025 0.000 2.181 343 W HA 0.096 4.756 4.660 -0.000 0.000 0.335 343 W C -0.638 175.876 176.519 -0.009 0.000 1.310 343 W CA 0.285 57.616 57.345 -0.024 0.000 1.226 343 W CB 0.604 30.042 29.460 -0.036 0.000 1.155 343 W HN 0.372 nan 8.180 nan 0.000 0.565 344 K N 5.546 125.348 120.400 -0.997 0.000 2.509 344 K HA 0.422 4.742 4.320 -0.000 0.000 0.266 344 K C -2.359 173.315 176.600 -1.543 0.000 0.987 344 K CA -2.071 53.631 56.287 -0.975 0.000 0.868 344 K CB 0.807 33.045 32.500 -0.438 0.000 1.421 344 K HN 0.140 nan 8.250 nan 0.000 0.444 349 A N 0.037 122.893 122.820 0.060 0.000 2.606 349 A HA 0.753 5.073 4.320 -0.000 0.000 0.293 349 A C -2.962 174.669 177.584 0.079 0.000 1.082 349 A CA -0.870 51.221 52.037 0.090 0.000 0.685 349 A CB 0.554 19.605 19.000 0.085 0.000 1.284 349 A HN 0.281 nan 8.150 nan 0.000 0.408 350 P HA 0.573 nan 4.420 nan 0.000 0.275 350 P C -0.269 177.110 177.300 0.132 0.000 1.228 350 P CA -0.039 63.135 63.100 0.123 0.000 0.786 350 P CB 1.161 32.903 31.700 0.071 0.000 0.927 351 A N 1.328 124.250 122.820 0.171 0.000 2.299 351 A HA 0.786 5.106 4.320 -0.000 0.000 0.332 351 A C -0.736 176.942 177.584 0.156 0.000 1.131 351 A CA -0.529 51.587 52.037 0.132 0.000 0.844 351 A CB 1.068 20.127 19.000 0.098 0.000 1.251 351 A HN 0.549 nan 8.150 nan 0.000 0.486 352 A N 0.507 123.396 122.820 0.114 0.000 2.363 352 A HA 0.642 4.962 4.320 -0.000 0.000 0.296 352 A C 0.552 178.183 177.584 0.079 0.000 1.237 352 A CA 0.084 52.189 52.037 0.115 0.000 0.773 352 A CB 0.354 19.419 19.000 0.109 0.000 1.153 352 A HN 1.587 nan 8.150 nan 0.000 0.473 353 G N 1.350 110.191 108.800 0.067 0.000 3.022 353 G HA2 0.297 4.257 3.960 -0.000 0.000 0.157 353 G HA3 0.297 4.257 3.960 -0.000 0.000 0.157 353 G C 0.064 174.982 174.900 0.029 0.000 1.691 353 G CA -0.235 44.887 45.100 0.036 0.000 1.079 353 G HN 0.629 nan 8.290 nan 0.000 0.549 354 N N -1.763 116.939 118.700 0.003 0.000 2.459 354 N HA 0.277 5.017 4.740 -0.000 0.000 0.288 354 N C -0.942 174.535 175.510 -0.056 0.000 1.186 354 N CA -0.498 52.543 53.050 -0.016 0.000 0.917 354 N CB 1.647 40.117 38.487 -0.028 0.000 1.219 354 N HN 0.369 nan 8.380 nan 0.000 0.525 355 C N 2.239 121.491 119.300 -0.079 0.000 2.555 355 C HA 0.295 4.754 4.460 -0.000 0.000 0.385 355 C C -1.191 173.638 174.990 -0.268 0.000 1.296 355 C CA -1.380 57.520 59.018 -0.198 0.000 1.757 355 C CB -0.389 27.282 27.740 -0.115 0.000 2.445 355 C HN 0.554 nan 8.230 nan 0.000 0.571 356 P HA -0.005 nan 4.420 nan 0.000 0.242 356 P C 1.030 178.171 177.300 -0.267 0.000 1.197 356 P CA 0.986 63.901 63.100 -0.308 0.000 0.765 356 P CB 0.065 31.566 31.700 -0.332 0.000 0.936 357 K N -0.897 119.318 120.400 -0.307 0.000 2.225 357 K HA 0.109 4.429 4.320 -0.000 0.000 0.204 357 K C 1.694 178.242 176.600 -0.088 0.000 1.047 357 K CA 1.266 57.457 56.287 -0.160 0.000 0.970 357 K CB -0.649 31.783 32.500 -0.114 0.000 0.939 357 K HN 0.239 nan 8.250 nan 0.000 0.472 358 C N -1.579 117.672 119.300 -0.081 0.000 3.491 358 C HA 0.522 4.982 4.460 -0.000 0.000 0.298 358 C C 1.366 176.332 174.990 -0.040 0.000 1.424 358 C CA 0.285 59.279 59.018 -0.040 0.000 1.772 358 C CB 0.024 27.756 27.740 -0.013 0.000 2.447 358 C HN 0.602 nan 8.230 nan 0.000 0.670 359 G N 1.843 110.606 108.800 -0.062 0.000 2.162 359 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 359 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 359 G C 0.135 175.018 174.900 -0.028 0.000 0.976 359 G CA 0.539 45.610 45.100 -0.048 0.000 0.655 359 G HN 0.761 nan 8.290 nan 0.000 0.533 360 S N -0.470 115.219 115.700 -0.018 0.000 2.614 360 S HA 0.566 5.035 4.470 -0.000 0.000 0.265 360 S C 0.790 175.396 174.600 0.010 0.000 1.303 360 S CA 0.389 58.590 58.200 0.002 0.000 1.000 360 S CB 1.524 64.733 63.200 0.015 0.000 0.935 360 S HN 0.782 nan 8.310 nan 0.000 0.551 361 S N 1.243 116.955 115.700 0.020 0.000 2.516 361 S HA 0.244 4.714 4.470 -0.000 0.000 0.282 361 S C 0.006 174.637 174.600 0.051 0.000 1.286 361 S CA -0.599 57.619 58.200 0.030 0.000 1.066 361 S CB -0.651 62.566 63.200 0.029 0.000 0.884 361 S HN 0.428 nan 8.310 nan 0.000 0.491 362 L N 4.457 125.721 121.223 0.068 0.000 2.475 362 L HA 0.493 4.833 4.340 -0.000 0.000 0.253 362 L C 0.317 177.240 176.870 0.089 0.000 1.198 362 L CA -0.202 54.701 54.840 0.104 0.000 0.814 362 L CB 0.436 42.582 42.059 0.145 0.000 1.134 362 L HN 0.652 nan 8.230 nan 0.000 0.478 363 E N -0.307 119.950 120.200 0.094 0.000 2.335 363 E HA 0.303 4.653 4.350 -0.000 0.000 0.280 363 E C -1.547 175.101 176.600 0.080 0.000 0.918 363 E CA -0.735 55.711 56.400 0.077 0.000 0.765 363 E CB 2.433 32.168 29.700 0.057 0.000 1.218 363 E HN 0.144 nan 8.360 nan 0.000 0.425 364 V N 2.401 122.360 119.914 0.076 0.000 2.521 364 V HA 0.025 4.145 4.120 -0.000 0.000 0.286 364 V C 1.287 177.403 176.094 0.038 0.000 1.034 364 V CA 0.742 63.080 62.300 0.064 0.000 1.045 364 V CB 0.711 32.570 31.823 0.060 0.000 0.974 364 V HN 1.004 nan 8.190 nan 0.000 0.480 365 T N -0.116 114.454 114.554 0.026 0.000 3.015 365 T HA 0.188 4.538 4.350 -0.000 0.000 0.250 365 T C 0.221 174.922 174.700 0.001 0.000 1.057 365 T CA 0.469 62.578 62.100 0.015 0.000 1.066 365 T CB 0.158 69.035 68.868 0.015 0.000 0.959 365 T HN 0.687 nan 8.240 nan 0.000 0.488 366 D N -0.258 120.136 120.400 -0.010 0.000 2.745 366 D HA 0.445 5.084 4.640 -0.000 0.000 0.221 366 D C -1.804 174.468 176.300 -0.046 0.000 1.237 366 D CA -0.614 53.372 54.000 -0.023 0.000 0.781 366 D CB 1.940 42.727 40.800 -0.022 0.000 1.575 366 D HN 0.021 nan 8.370 nan 0.000 0.482 367 V N 2.154 122.038 119.914 -0.050 0.000 2.540 367 V HA 0.788 4.907 4.120 -0.000 0.000 0.302 367 V C -0.303 175.750 176.094 -0.069 0.000 1.035 367 V CA -0.464 61.792 62.300 -0.075 0.000 0.873 367 V CB 1.915 33.700 31.823 -0.064 0.000 0.992 367 V HN 0.731 nan 8.190 nan 0.000 0.428 368 T N 2.449 116.956 114.554 -0.078 0.000 2.971 368 T HA 0.279 4.629 4.350 -0.000 0.000 0.304 368 T C -0.783 173.871 174.700 -0.077 0.000 1.038 368 T CA -0.498 61.563 62.100 -0.064 0.000 1.007 368 T CB 1.688 70.536 68.868 -0.034 0.000 1.055 368 T HN 0.797 nan 8.240 nan 0.000 0.451 369 D N 1.804 122.149 120.400 -0.090 0.000 2.449 369 D HA 0.021 4.661 4.640 -0.000 0.000 0.236 369 D C 1.260 177.506 176.300 -0.090 0.000 1.149 369 D CA -0.428 53.511 54.000 -0.101 0.000 0.878 369 D CB 0.602 41.334 40.800 -0.114 0.000 1.198 369 D HN 0.230 nan 8.370 nan 0.000 0.446 370 I N 3.535 124.023 120.570 -0.137 0.000 2.179 370 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 370 I C 2.443 178.403 176.117 -0.262 0.000 1.088 370 I CA 0.916 62.066 61.300 -0.249 0.000 1.357 370 I CB -1.059 36.696 38.000 -0.409 0.000 1.051 370 I HN 0.452 nan 8.210 nan 0.000 0.409 371 V N 0.959 120.768 119.914 -0.174 0.000 2.546 371 V HA -0.301 3.819 4.120 -0.000 0.000 0.254 371 V C 2.010 178.137 176.094 0.055 0.000 1.076 371 V CA 2.286 64.558 62.300 -0.047 0.000 1.087 371 V CB -0.438 31.412 31.823 0.046 0.000 0.674 371 V HN 0.294 nan 8.190 nan 0.000 0.470 372 D N 0.203 120.620 120.400 0.028 0.000 2.081 372 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 372 D C 2.152 178.514 176.300 0.104 0.000 0.986 372 D CA 1.921 55.953 54.000 0.053 0.000 0.837 372 D CB -0.470 40.337 40.800 0.011 0.000 0.985 372 D HN 0.712 nan 8.370 nan 0.000 0.448 373 E N -0.534 119.745 120.200 0.133 0.000 2.114 373 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 373 E C 1.853 178.619 176.600 0.278 0.000 1.008 373 E CA 1.056 57.577 56.400 0.201 0.000 0.810 373 E CB -0.178 29.682 29.700 0.266 0.000 0.739 373 E HN 0.210 nan 8.360 nan 0.000 0.456 374 F N 0.521 120.457 119.950 -0.024 0.000 2.367 374 F HA 0.007 4.533 4.527 -0.000 0.000 0.298 374 F C 2.650 178.423 175.800 -0.045 0.000 1.094 374 F CA 0.794 58.771 58.000 -0.038 0.000 1.409 374 F CB -0.293 38.678 39.000 -0.047 0.000 1.064 374 F HN -0.017 nan 8.300 nan 0.000 0.528 375 S N -0.452 115.344 115.700 0.159 0.000 2.414 375 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 375 S C 1.829 176.458 174.600 0.047 0.000 1.022 375 S CA 0.744 58.991 58.200 0.077 0.000 0.958 375 S CB -0.208 63.058 63.200 0.110 0.000 0.797 375 S HN 0.415 nan 8.310 nan 0.000 0.493 376 E N 1.533 121.764 120.200 0.053 0.000 2.051 376 E HA -0.104 4.245 4.350 -0.000 0.000 0.192 376 E C 1.932 178.530 176.600 -0.002 0.000 0.991 376 E CA 1.062 57.477 56.400 0.024 0.000 0.799 376 E CB -0.347 29.369 29.700 0.026 0.000 0.748 376 E HN 0.410 nan 8.360 nan 0.000 0.449 377 L N 0.632 121.843 121.223 -0.021 0.000 2.056 377 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 377 L C 2.678 179.513 176.870 -0.059 0.000 1.078 377 L CA 0.802 55.605 54.840 -0.063 0.000 0.749 377 L CB -0.671 41.307 42.059 -0.136 0.000 0.901 377 L HN 0.139 nan 8.230 nan 0.000 0.433 378 A N 0.569 123.358 122.820 -0.052 0.000 1.859 378 A HA -0.345 3.975 4.320 -0.000 0.000 0.217 378 A C 1.954 179.519 177.584 -0.032 0.000 1.198 378 A CA 2.526 54.534 52.037 -0.049 0.000 0.629 378 A CB -0.959 18.013 19.000 -0.047 0.000 0.830 378 A HN 0.420 nan 8.150 nan 0.000 0.446 379 D N -0.689 119.702 120.400 -0.016 0.000 2.116 379 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 379 D C 2.022 178.315 176.300 -0.011 0.000 0.998 379 D CA 1.892 55.887 54.000 -0.008 0.000 0.836 379 D CB -0.118 40.685 40.800 0.004 0.000 0.951 379 D HN 0.596 nan 8.370 nan 0.000 0.449 380 K N 0.086 120.477 120.400 -0.016 0.000 2.034 380 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 380 K C 1.660 178.250 176.600 -0.017 0.000 1.051 380 K CA 2.087 58.364 56.287 -0.017 0.000 0.931 380 K CB -0.453 32.032 32.500 -0.024 0.000 0.715 380 K HN 0.226 nan 8.250 nan 0.000 0.446 381 S N -0.149 115.537 115.700 -0.023 0.000 2.634 381 S HA 0.105 4.575 4.470 -0.000 0.000 0.221 381 S C 0.303 174.896 174.600 -0.011 0.000 0.952 381 S CA 0.192 58.382 58.200 -0.017 0.000 0.930 381 S CB -0.471 62.714 63.200 -0.025 0.000 0.780 381 S HN 0.556 nan 8.310 nan 0.000 0.498 382 N N 0.192 118.885 118.700 -0.012 0.000 2.828 382 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 382 N C 0.261 175.763 175.510 -0.014 0.000 1.044 382 N CA 0.338 53.383 53.050 -0.009 0.000 0.851 382 N CB -1.476 37.010 38.487 -0.002 0.000 1.136 382 N HN 0.751 nan 8.380 nan 0.000 0.572 383 A N 1.170 123.975 122.820 -0.024 0.000 2.520 383 A HA 0.130 4.450 4.320 -0.000 0.000 0.235 383 A C 0.470 178.031 177.584 -0.037 0.000 1.065 383 A CA 0.611 52.627 52.037 -0.035 0.000 0.764 383 A CB 0.344 19.312 19.000 -0.053 0.000 1.002 383 A HN 0.236 nan 8.150 nan 0.000 0.502 384 K N 1.050 121.426 120.400 -0.041 0.000 2.276 384 K HA 0.411 4.731 4.320 -0.000 0.000 0.283 384 K C -0.974 175.576 176.600 -0.084 0.000 1.044 384 K CA -0.296 55.963 56.287 -0.046 0.000 0.944 384 K CB 1.224 33.704 32.500 -0.034 0.000 1.012 384 K HN 0.410 nan 8.250 nan 0.000 0.472 385 V N 4.047 123.902 119.914 -0.099 0.000 2.333 385 V HA 0.236 4.356 4.120 -0.000 0.000 0.274 385 V C -0.168 175.764 176.094 -0.269 0.000 1.028 385 V CA -0.879 61.297 62.300 -0.207 0.000 0.851 385 V CB 1.189 32.896 31.823 -0.194 0.000 1.000 385 V HN 0.420 nan 8.190 nan 0.000 0.456 386 V N 5.555 125.264 119.914 -0.343 0.000 2.555 386 V HA 0.584 4.703 4.120 -0.000 0.000 0.302 386 V C -0.539 175.311 176.094 -0.408 0.000 1.038 386 V CA -0.503 61.646 62.300 -0.253 0.000 0.887 386 V CB 1.858 33.614 31.823 -0.111 0.000 0.991 386 V HN 0.658 nan 8.190 nan 0.000 0.434 387 F N 2.870 122.826 119.950 0.011 0.000 2.470 387 F HA 0.730 5.257 4.527 -0.000 0.000 0.329 387 F C 0.080 175.908 175.800 0.047 0.000 1.072 387 F CA -0.870 57.138 58.000 0.014 0.000 0.989 387 F CB 1.958 40.964 39.000 0.010 0.000 1.193 387 F HN 0.119 nan 8.300 nan 0.000 0.481 388 V N 1.759 121.814 119.914 0.236 0.000 2.445 388 V HA 0.231 4.351 4.120 -0.000 0.000 0.283 388 V C -0.366 175.814 176.094 0.143 0.000 1.014 388 V CA -1.045 61.373 62.300 0.197 0.000 0.852 388 V CB 1.276 33.157 31.823 0.097 0.000 1.021 388 V HN 0.862 nan 8.190 nan 0.000 0.435 389 S N 2.560 118.382 115.700 0.203 0.000 2.566 389 S HA 0.037 4.507 4.470 -0.000 0.000 0.280 389 S C 0.757 175.373 174.600 0.026 0.000 1.343 389 S CA 0.511 58.789 58.200 0.130 0.000 1.036 389 S CB 1.118 64.423 63.200 0.174 0.000 0.866 389 S HN 0.860 nan 8.310 nan 0.000 0.526 390 T N 1.566 116.118 114.554 -0.002 0.000 3.843 390 T HA 0.231 4.581 4.350 -0.000 0.000 0.227 390 T C -0.312 174.365 174.700 -0.039 0.000 1.043 390 T CA -0.377 61.688 62.100 -0.059 0.000 1.012 390 T CB -1.064 67.787 68.868 -0.029 0.000 1.279 390 T HN 0.644 nan 8.240 nan 0.000 0.730 391 D N 1.148 121.535 120.400 -0.023 0.000 3.136 391 D HA 0.201 4.841 4.640 -0.000 0.000 0.254 391 D C 0.486 176.838 176.300 0.086 0.000 1.563 391 D CA 0.050 54.097 54.000 0.079 0.000 1.225 391 D CB -0.506 40.407 40.800 0.188 0.000 1.079 391 D HN 0.580 nan 8.370 nan 0.000 0.314 392 F N 1.870 121.847 119.950 0.046 0.000 2.545 392 F HA 0.204 4.731 4.527 -0.000 0.000 0.348 392 F C 1.461 177.303 175.800 0.070 0.000 1.163 392 F CA -1.003 57.029 58.000 0.054 0.000 1.331 392 F CB 0.062 39.097 39.000 0.060 0.000 1.138 392 F HN -0.163 nan 8.300 nan 0.000 0.602 393 D N 1.183 121.641 120.400 0.096 0.000 2.116 393 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 393 D C 1.708 177.979 176.300 -0.049 0.000 0.998 393 D CA 2.269 56.277 54.000 0.013 0.000 0.836 393 D CB 0.027 40.868 40.800 0.068 0.000 0.951 393 D HN 0.767 nan 8.370 nan 0.000 0.449 394 E N -0.415 119.827 120.200 0.070 0.000 2.048 394 E HA -0.136 4.214 4.350 -0.000 0.000 0.202 394 E C 2.207 178.675 176.600 -0.219 0.000 1.021 394 E CA 1.559 58.068 56.400 0.182 0.000 0.825 394 E CB -0.915 29.111 29.700 0.544 0.000 0.756 394 E HN 0.387 nan 8.360 nan 0.000 0.454 395 G N -0.455 107.663 108.800 -1.137 0.000 2.509 395 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 395 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 395 G C 1.675 176.319 174.900 -0.426 0.000 1.124 395 G CA 0.849 45.392 45.100 -0.929 0.000 0.776 395 G HN 0.255 nan 8.290 nan 0.000 0.547 396 S N -0.338 115.160 115.700 -0.336 0.000 2.356 396 S HA -0.039 4.430 4.470 -0.000 0.000 0.219 396 S C 2.413 176.968 174.600 -0.074 0.000 1.036 396 S CA 0.875 58.983 58.200 -0.152 0.000 0.965 396 S CB -0.181 62.955 63.200 -0.107 0.000 0.864 396 S HN 0.470 nan 8.310 nan 0.000 0.471 397 Q N 0.340 120.126 119.800 -0.024 0.000 2.135 397 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 397 Q C 1.051 177.082 176.000 0.051 0.000 0.981 397 Q CA 0.558 56.373 55.803 0.020 0.000 0.856 397 Q CB -0.477 28.334 28.738 0.121 0.000 0.902 397 Q HN 0.408 nan 8.270 nan 0.000 0.425 401 A N 0.822 123.519 122.820 -0.206 0.000 1.859 401 A HA 0.326 4.645 4.320 -0.000 0.000 0.212 401 A C 1.037 178.466 177.584 -0.258 0.000 1.238 401 A CA 0.748 52.573 52.037 -0.353 0.000 0.613 401 A CB -0.995 17.570 19.000 -0.726 0.000 0.904 401 A HN 0.173 nan 8.150 nan 0.000 0.457 402 F N 0.901 120.852 119.950 0.003 0.000 2.716 402 F HA 0.307 4.834 4.527 -0.000 0.000 0.301 402 F C 1.820 177.662 175.800 0.070 0.000 1.210 402 F CA 0.565 58.581 58.000 0.027 0.000 1.422 402 F CB -0.357 38.603 39.000 -0.067 0.000 1.073 402 F HN 0.437 nan 8.300 nan 0.000 0.525 403 G N 0.272 109.166 108.800 0.157 0.000 2.196 403 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.268 403 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.268 403 G C 1.178 176.118 174.900 0.067 0.000 0.975 403 G CA 0.202 45.367 45.100 0.108 0.000 0.648 403 G HN 1.195 nan 8.290 nan 0.000 0.538 404 G N -1.120 107.724 108.800 0.074 0.000 2.147 404 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.244 404 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.244 404 G C 0.129 175.021 174.900 -0.013 0.000 1.005 404 G CA 0.542 45.654 45.100 0.020 0.000 0.713 404 G HN 1.570 nan 8.290 nan 0.000 0.515 405 I N -0.079 120.497 120.570 0.010 0.000 2.560 405 I HA 0.603 4.773 4.170 -0.000 0.000 0.283 405 I C 0.157 176.244 176.117 -0.051 0.000 1.115 405 I CA -0.281 61.010 61.300 -0.016 0.000 1.066 405 I CB 1.454 39.479 38.000 0.042 0.000 1.221 405 I HN 0.334 nan 8.210 nan 0.000 0.450 406 A N 4.815 127.489 122.820 -0.243 0.000 2.443 406 A HA 1.059 5.379 4.320 -0.000 0.000 0.278 406 A C -1.090 176.277 177.584 -0.361 0.000 1.252 406 A CA -0.556 51.184 52.037 -0.496 0.000 0.816 406 A CB 2.126 20.300 19.000 -1.375 0.000 1.369 406 A HN 0.929 nan 8.150 nan 0.000 0.446 407 A N -0.410 122.206 122.820 -0.340 0.000 2.573 407 A HA 0.576 4.895 4.320 -0.000 0.000 0.299 407 A C -1.315 176.293 177.584 0.039 0.000 1.060 407 A CA -0.381 51.575 52.037 -0.134 0.000 0.736 407 A CB 0.285 19.229 19.000 -0.093 0.000 1.280 407 A HN 0.763 nan 8.150 nan 0.000 0.401 408 I N 2.746 123.341 120.570 0.042 0.000 2.365 408 I HA 0.380 4.549 4.170 -0.000 0.000 0.291 408 I C -0.155 175.961 176.117 -0.002 0.000 1.004 408 I CA -0.374 60.967 61.300 0.068 0.000 1.311 408 I CB 1.182 39.220 38.000 0.063 0.000 1.401 408 I HN 0.533 nan 8.210 nan 0.000 0.491 409 L N 5.792 127.003 121.223 -0.019 0.000 2.375 409 L HA 0.485 4.825 4.340 -0.000 0.000 0.268 409 L C 1.225 178.070 176.870 -0.042 0.000 1.058 409 L CA -0.807 53.986 54.840 -0.079 0.000 0.803 409 L CB 0.987 42.958 42.059 -0.146 0.000 1.212 409 L HN 0.586 nan 8.230 nan 0.000 0.451 410 R N 0.260 120.733 120.500 -0.045 0.000 2.093 410 R HA 0.023 4.363 4.340 -0.000 0.000 0.224 410 R C -0.527 175.899 176.300 0.211 0.000 1.101 410 R CA 1.115 57.276 56.100 0.101 0.000 0.979 410 R CB 0.095 30.520 30.300 0.208 0.000 0.877 410 R HN 0.620 nan 8.270 nan 0.000 0.441 411 Y N -3.554 116.742 120.300 -0.007 0.000 2.677 411 Y HA 0.430 4.980 4.550 -0.000 0.000 0.334 411 Y C -0.916 174.980 175.900 -0.006 0.000 1.154 411 Y CA -1.906 56.190 58.100 -0.006 0.000 1.070 411 Y CB 0.553 39.008 38.460 -0.008 0.000 1.294 411 Y HN -0.338 nan 8.280 nan 0.000 0.475 412 N N 1.115 119.884 118.700 0.115 0.000 2.439 412 N HA 0.113 4.853 4.740 -0.000 0.000 0.243 412 N C 0.608 176.139 175.510 0.035 0.000 1.088 412 N CA 0.361 53.428 53.050 0.028 0.000 0.940 412 N CB 0.996 39.511 38.487 0.046 0.000 1.180 412 N HN 0.856 nan 8.380 nan 0.000 0.505 413 T N 0.156 114.662 114.554 -0.079 0.000 3.055 413 T HA 0.139 4.489 4.350 -0.000 0.000 0.265 413 T C 1.492 176.182 174.700 -0.015 0.000 1.111 413 T CA 0.615 62.687 62.100 -0.047 0.000 1.118 413 T CB -0.258 68.529 68.868 -0.136 0.000 0.909 413 T HN 0.521 nan 8.240 nan 0.000 0.501 414 G N 1.009 109.797 108.800 -0.021 0.000 2.480 414 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.246 414 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.246 414 G C 0.484 175.367 174.900 -0.029 0.000 1.073 414 G CA 0.304 45.396 45.100 -0.013 0.000 0.643 414 G HN 0.713 nan 8.290 nan 0.000 0.525 415 V N 0.000 119.890 119.914 -0.040 0.000 2.409 415 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 415 V CA 0.000 62.269 62.300 -0.051 0.000 1.235 415 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 415 V HN 0.000 nan 8.190 nan 0.000 0.556