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 2php_1_A DATA FIRST_RESID 241 DATA SEQUENCE YINKEKVIKN LSYAIYLLKK XNFTLIPEVG SNIAESLPFP KDFKDVAALT DATA SEQUENCE GRIIKNKLGG FYIVGDIEFG ASEHIAKIIL SASKFNPEIR ACXNIKYDGG DATA SEQUENCE LIKLLKDKFA VSSFDRKEEP PNVSTXEWGT KIACEKFGGV PDIIYDRGGE DATA SEQUENCE GKEPXIRVLG RDAIEVVKKV EVIQKIYNTL E 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 241 Y HA 0.000 nan 4.550 nan 0.000 0.201 241 Y C 0.000 175.915 175.900 0.025 0.000 1.272 241 Y CA 0.000 58.113 58.100 0.021 0.000 1.940 241 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 242 I N 4.356 124.829 120.570 -0.163 0.000 2.555 242 I HA 0.272 4.439 4.170 -0.006 0.000 0.275 242 I C -0.880 175.210 176.117 -0.045 0.000 1.082 242 I CA -0.246 60.925 61.300 -0.215 0.000 1.167 242 I CB -0.265 37.541 38.000 -0.323 0.000 1.312 242 I HN 0.421 nan 8.210 nan 0.000 0.493 243 N N 4.237 122.930 118.700 -0.011 0.000 2.671 243 N HA 0.390 5.126 4.740 -0.006 0.000 0.303 243 N C 0.701 176.236 175.510 0.043 0.000 1.277 243 N CA -0.781 52.274 53.050 0.009 0.000 0.933 243 N CB 0.960 39.453 38.487 0.009 0.000 1.190 243 N HN 0.053 nan 8.380 nan 0.000 0.600 244 K N -0.335 120.075 120.400 0.016 0.000 2.063 244 K HA -0.229 4.088 4.320 -0.006 0.000 0.208 244 K C 1.485 178.203 176.600 0.197 0.000 1.048 244 K CA 1.631 57.987 56.287 0.117 0.000 0.928 244 K CB -0.160 32.269 32.500 -0.118 0.000 0.713 244 K HN 0.707 nan 8.250 nan 0.000 0.442 245 E N 1.304 121.561 120.200 0.095 0.000 2.085 245 E HA -0.259 4.087 4.350 -0.006 0.000 0.194 245 E C 1.991 178.629 176.600 0.063 0.000 0.994 245 E CA 1.438 57.884 56.400 0.077 0.000 0.801 245 E CB 0.111 29.835 29.700 0.041 0.000 0.743 245 E HN -0.006 nan 8.360 nan 0.000 0.453 246 K N 0.150 120.577 120.400 0.044 0.000 2.057 246 K HA -0.105 4.211 4.320 -0.006 0.000 0.207 246 K C 1.933 178.550 176.600 0.028 0.000 1.049 246 K CA 1.347 57.642 56.287 0.013 0.000 0.931 246 K CB -0.427 32.056 32.500 -0.028 0.000 0.714 246 K HN 0.057 nan 8.250 nan 0.000 0.440 247 V N 1.132 121.091 119.914 0.076 0.000 2.295 247 V HA -0.248 3.868 4.120 -0.006 0.000 0.246 247 V C 2.253 178.360 176.094 0.022 0.000 1.049 247 V CA 1.558 63.900 62.300 0.070 0.000 1.024 247 V CB -0.466 31.474 31.823 0.196 0.000 0.648 247 V HN 0.275 nan 8.190 nan 0.000 0.447 248 I N 0.067 120.673 120.570 0.059 0.000 2.226 248 I HA -0.216 3.950 4.170 -0.006 0.000 0.245 248 I C 2.420 178.551 176.117 0.024 0.000 1.100 248 I CA 1.718 63.030 61.300 0.020 0.000 1.374 248 I CB -1.160 36.885 38.000 0.075 0.000 1.057 248 I HN 0.388 nan 8.210 nan 0.000 0.413 249 K N 0.457 120.877 120.400 0.033 0.000 2.057 249 K HA -0.154 4.162 4.320 -0.006 0.000 0.207 249 K C 1.897 178.526 176.600 0.049 0.000 1.049 249 K CA 1.148 57.453 56.287 0.030 0.000 0.931 249 K CB -0.144 32.359 32.500 0.005 0.000 0.714 249 K HN 0.297 nan 8.250 nan 0.000 0.440 250 N N 1.213 119.932 118.700 0.033 0.000 2.084 250 N HA -0.137 4.600 4.740 -0.006 0.000 0.190 250 N C 1.897 177.443 175.510 0.061 0.000 1.030 250 N CA 1.163 54.241 53.050 0.048 0.000 0.849 250 N CB -0.296 38.200 38.487 0.014 0.000 1.012 250 N HN 0.107 nan 8.380 nan 0.000 0.423 251 L N 0.592 121.825 121.223 0.018 0.000 2.046 251 L HA -0.102 4.234 4.340 -0.006 0.000 0.208 251 L C 2.297 179.185 176.870 0.029 0.000 1.077 251 L CA 0.812 55.651 54.840 -0.001 0.000 0.747 251 L CB -0.319 41.709 42.059 -0.051 0.000 0.896 251 L HN 0.078 nan 8.230 nan 0.000 0.432 252 S N -1.229 114.501 115.700 0.051 0.000 2.368 252 S HA -0.232 4.234 4.470 -0.006 0.000 0.225 252 S C 1.876 176.552 174.600 0.127 0.000 1.030 252 S CA 1.271 59.516 58.200 0.075 0.000 0.999 252 S CB -0.386 62.855 63.200 0.069 0.000 0.844 252 S HN 0.380 nan 8.310 nan 0.000 0.459 253 Y N 2.086 122.399 120.300 0.021 0.000 2.314 253 Y HA 0.082 4.629 4.550 -0.006 0.000 0.293 253 Y C 2.354 178.320 175.900 0.111 0.000 1.129 253 Y CA 0.478 58.606 58.100 0.048 0.000 1.201 253 Y CB -0.703 37.752 38.460 -0.008 0.000 0.999 253 Y HN 0.211 nan 8.280 nan 0.000 0.541 254 A N 0.264 123.124 122.820 0.066 0.000 1.902 254 A HA -0.159 4.158 4.320 -0.006 0.000 0.217 254 A C 2.115 179.658 177.584 -0.070 0.000 1.181 254 A CA 1.838 53.863 52.037 -0.019 0.000 0.623 254 A CB -0.863 18.134 19.000 -0.004 0.000 0.818 254 A HN 0.422 nan 8.150 nan 0.000 0.443 255 I N -1.482 119.074 120.570 -0.024 0.000 2.226 255 I HA -0.215 3.952 4.170 -0.006 0.000 0.245 255 I C 2.382 178.492 176.117 -0.011 0.000 1.100 255 I CA 1.472 62.763 61.300 -0.015 0.000 1.374 255 I CB -1.584 36.431 38.000 0.026 0.000 1.057 255 I HN 0.577 nan 8.210 nan 0.000 0.413 256 Y N 1.924 122.135 120.300 -0.149 0.000 2.128 256 Y HA -0.243 4.303 4.550 -0.006 0.000 0.284 256 Y C 2.509 178.271 175.900 -0.230 0.000 1.154 256 Y CA 1.795 59.783 58.100 -0.186 0.000 1.149 256 Y CB -0.392 37.910 38.460 -0.263 0.000 0.976 256 Y HN 0.019 nan 8.280 nan 0.000 0.505 257 L N -0.821 120.240 121.223 -0.271 0.000 2.056 257 L HA -0.197 4.139 4.340 -0.006 0.000 0.207 257 L C 2.432 179.185 176.870 -0.195 0.000 1.078 257 L CA 1.096 55.767 54.840 -0.280 0.000 0.749 257 L CB -0.781 41.147 42.059 -0.218 0.000 0.901 257 L HN 0.322 nan 8.230 nan 0.000 0.433 258 L N 0.374 121.505 121.223 -0.154 0.000 2.079 258 L HA -0.236 4.100 4.340 -0.006 0.000 0.210 258 L C 2.506 179.411 176.870 0.059 0.000 1.081 258 L CA 1.815 56.581 54.840 -0.124 0.000 0.752 258 L CB -0.597 41.339 42.059 -0.205 0.000 0.896 258 L HN 0.115 nan 8.230 nan 0.000 0.433 259 K N -0.607 119.811 120.400 0.031 0.000 2.147 259 K HA -0.135 4.182 4.320 -0.006 0.000 0.205 259 K C 0.702 177.280 176.600 -0.037 0.000 1.049 259 K CA 1.018 57.339 56.287 0.056 0.000 0.936 259 K CB 0.116 32.570 32.500 -0.077 0.000 0.722 259 K HN 0.345 nan 8.250 nan 0.000 0.446 263 F N 2.672 122.699 119.950 0.129 0.000 2.438 263 F HA 0.341 4.864 4.527 -0.006 0.000 0.360 263 F C 1.507 177.261 175.800 -0.075 0.000 1.118 263 F CA 0.216 58.166 58.000 -0.082 0.000 1.164 263 F CB 0.711 39.476 39.000 -0.390 0.000 1.131 263 F HN 0.251 nan 8.300 nan 0.000 0.527 264 T N 3.110 117.423 114.554 -0.401 0.000 3.043 264 T HA 0.249 4.595 4.350 -0.006 0.000 0.272 264 T C 0.672 175.026 174.700 -0.576 0.000 0.990 264 T CA -0.013 61.858 62.100 -0.381 0.000 0.897 264 T CB -0.532 68.302 68.868 -0.056 0.000 1.111 264 T HN 0.489 nan 8.240 nan 0.000 0.529 265 L N 2.358 123.009 121.223 -0.952 0.000 2.727 265 L HA 0.484 4.820 4.340 -0.006 0.000 0.237 265 L C -0.431 175.978 176.870 -0.768 0.000 1.370 265 L CA -0.268 54.120 54.840 -0.753 0.000 1.248 265 L CB -0.386 41.373 42.059 -0.499 0.000 1.556 265 L HN 0.316 nan 8.230 nan 0.000 0.420 266 I N 2.728 122.903 120.570 -0.658 0.000 2.312 266 I HA 0.292 4.459 4.170 -0.006 0.000 0.290 266 I C -1.792 174.210 176.117 -0.193 0.000 1.008 266 I CA -1.956 59.109 61.300 -0.393 0.000 1.226 266 I CB 1.474 39.270 38.000 -0.339 0.000 1.371 266 I HN 0.113 nan 8.210 nan 0.000 0.468 267 P HA 0.102 nan 4.420 nan 0.000 0.272 267 P C 0.103 177.380 177.300 -0.038 0.000 1.240 267 P CA -0.172 62.892 63.100 -0.059 0.000 0.791 267 P CB 0.956 32.641 31.700 -0.026 0.000 0.978 268 E N 0.047 120.232 120.200 -0.025 0.000 2.160 268 E HA -0.126 4.220 4.350 -0.006 0.000 0.195 268 E C 1.397 177.990 176.600 -0.011 0.000 0.991 268 E CA 1.489 57.881 56.400 -0.014 0.000 0.810 268 E CB -0.301 29.394 29.700 -0.009 0.000 0.742 268 E HN 0.345 nan 8.360 nan 0.000 0.466 269 V N -2.205 117.699 119.914 -0.016 0.000 3.646 269 V HA 0.329 4.445 4.120 -0.006 0.000 0.277 269 V C 0.733 176.818 176.094 -0.014 0.000 1.274 269 V CA 0.156 62.443 62.300 -0.022 0.000 1.164 269 V CB -0.870 30.929 31.823 -0.041 0.000 0.926 269 V HN 0.229 nan 8.190 nan 0.000 0.442 270 G N 0.187 108.986 108.800 -0.003 0.000 2.787 270 G HA2 -0.095 3.861 3.960 -0.006 0.000 0.685 270 G HA3 -0.095 3.861 3.960 -0.006 0.000 0.685 270 G C -0.403 174.510 174.900 0.022 0.000 1.437 270 G CA -0.171 44.938 45.100 0.016 0.000 0.872 270 G HN 0.787 nan 8.290 nan 0.000 0.566 271 S N 0.475 116.203 115.700 0.048 0.000 2.681 271 S HA 0.844 5.310 4.470 -0.006 0.000 0.299 271 S C 0.172 174.796 174.600 0.040 0.000 1.113 271 S CA -0.694 57.541 58.200 0.058 0.000 1.013 271 S CB 1.847 65.117 63.200 0.117 0.000 1.076 271 S HN 0.960 nan 8.310 nan 0.000 0.534 272 N N 0.421 119.138 118.700 0.028 0.000 2.494 272 N HA 0.528 5.265 4.740 -0.006 0.000 0.270 272 N C -1.902 173.604 175.510 -0.006 0.000 1.285 272 N CA -0.550 52.508 53.050 0.015 0.000 0.812 272 N CB 1.691 40.195 38.487 0.028 0.000 1.557 272 N HN 0.699 nan 8.380 nan 0.000 0.487 273 I N 0.910 121.465 120.570 -0.024 0.000 2.608 273 I HA 0.834 5.000 4.170 -0.006 0.000 0.295 273 I C -1.274 174.820 176.117 -0.038 0.000 1.049 273 I CA -0.552 60.723 61.300 -0.042 0.000 1.063 273 I CB 1.640 39.597 38.000 -0.072 0.000 1.248 273 I HN 0.665 nan 8.210 nan 0.000 0.424 274 A N 5.907 128.705 122.820 -0.037 0.000 2.539 274 A HA 0.740 5.056 4.320 -0.006 0.000 0.296 274 A C -1.482 176.076 177.584 -0.045 0.000 1.073 274 A CA -0.522 51.488 52.037 -0.044 0.000 0.700 274 A CB 1.910 20.899 19.000 -0.019 0.000 1.296 274 A HN 0.746 nan 8.150 nan 0.000 0.405 275 E N 0.414 120.576 120.200 -0.064 0.000 2.314 275 E HA 0.621 4.967 4.350 -0.006 0.000 0.272 275 E C -0.541 176.047 176.600 -0.020 0.000 0.884 275 E CA -0.399 55.975 56.400 -0.042 0.000 0.753 275 E CB 1.922 31.594 29.700 -0.046 0.000 1.213 275 E HN 0.895 nan 8.360 nan 0.000 0.432 276 S N 3.237 118.951 115.700 0.023 0.000 2.704 276 S HA 0.582 5.049 4.470 -0.006 0.000 0.305 276 S C -0.101 174.559 174.600 0.100 0.000 1.107 276 S CA -0.861 57.393 58.200 0.090 0.000 0.993 276 S CB 0.826 64.068 63.200 0.069 0.000 1.110 276 S HN 0.481 nan 8.310 nan 0.000 0.534 277 L N 1.195 122.508 121.223 0.149 0.000 2.466 277 L HA 0.427 4.763 4.340 -0.006 0.000 0.257 277 L C -2.238 174.650 176.870 0.031 0.000 1.189 277 L CA -2.293 52.603 54.840 0.093 0.000 0.813 277 L CB 0.235 42.340 42.059 0.077 0.000 1.118 277 L HN 0.480 nan 8.230 nan 0.000 0.471 278 P HA 0.007 nan 4.420 nan 0.000 0.268 278 P C -0.751 176.575 177.300 0.043 0.000 1.205 278 P CA -0.060 62.997 63.100 -0.070 0.000 0.771 278 P CB 0.116 31.831 31.700 0.025 0.000 0.858 279 F N 0.459 120.430 119.950 0.035 0.000 2.738 279 F HA -0.171 4.354 4.527 -0.003 0.000 0.232 279 F C -1.334 174.479 175.800 0.022 0.000 1.025 279 F CA -0.208 57.808 58.000 0.027 0.000 0.895 279 F CB -2.217 36.796 39.000 0.022 0.000 0.839 279 F HN 0.291 nan 8.300 nan 0.000 0.850 280 P HA 0.037 nan 4.420 nan 0.000 0.268 280 P C 0.541 177.892 177.300 0.086 0.000 1.205 280 P CA -0.156 62.998 63.100 0.090 0.000 0.771 280 P CB 1.311 33.056 31.700 0.074 0.000 0.858 281 K N 1.520 121.951 120.400 0.053 0.000 2.168 281 K HA 0.072 4.389 4.320 -0.006 0.000 0.201 281 K C 0.662 177.275 176.600 0.023 0.000 1.049 281 K CA 1.319 57.627 56.287 0.035 0.000 0.974 281 K CB -0.198 32.307 32.500 0.008 0.000 0.792 281 K HN 0.700 nan 8.250 nan 0.000 0.463 282 D N -1.965 118.430 120.400 -0.008 0.000 2.652 282 D HA 0.088 4.725 4.640 -0.006 0.000 0.285 282 D C 0.755 177.043 176.300 -0.020 0.000 1.173 282 D CA -0.806 53.182 54.000 -0.020 0.000 0.981 282 D CB -0.147 40.580 40.800 -0.123 0.000 1.440 282 D HN -0.052 nan 8.370 nan 0.000 0.485 283 F N -0.557 119.427 119.950 0.057 0.000 2.494 283 F HA 0.141 4.664 4.527 -0.006 0.000 0.298 283 F C 1.312 177.172 175.800 0.099 0.000 1.106 283 F CA 0.529 58.569 58.000 0.067 0.000 1.452 283 F CB -0.484 38.548 39.000 0.054 0.000 1.085 283 F HN 0.129 nan 8.300 nan 0.000 0.569 284 K N 0.221 120.263 120.400 -0.597 0.000 2.486 284 K HA -0.051 4.265 4.320 -0.006 0.000 0.194 284 K C 0.484 177.091 176.600 0.012 0.000 1.033 284 K CA 0.696 56.791 56.287 -0.319 0.000 1.004 284 K CB -0.173 32.058 32.500 -0.448 0.000 0.798 284 K HN 0.307 nan 8.250 nan 0.000 0.495 285 D N 0.545 120.976 120.400 0.052 0.000 2.340 285 D HA 0.031 4.668 4.640 -0.006 0.000 0.217 285 D C -0.404 176.113 176.300 0.361 0.000 1.081 285 D CA 0.299 54.383 54.000 0.139 0.000 0.842 285 D CB 0.668 41.501 40.800 0.054 0.000 0.934 285 D HN -0.145 nan 8.370 nan 0.000 0.511 286 V N 0.970 121.093 119.914 0.348 0.000 2.495 286 V HA 0.670 4.786 4.120 -0.006 0.000 0.298 286 V C 0.094 176.203 176.094 0.026 0.000 1.031 286 V CA -1.061 61.359 62.300 0.201 0.000 0.871 286 V CB 1.758 33.671 31.823 0.150 0.000 0.988 286 V HN 0.042 nan 8.190 nan 0.000 0.432 287 A N 3.634 126.241 122.820 -0.354 0.000 2.320 287 A HA 1.054 5.371 4.320 -0.006 0.000 0.334 287 A C -0.032 177.400 177.584 -0.253 0.000 1.147 287 A CA 0.139 51.822 52.037 -0.590 0.000 0.820 287 A CB 1.648 19.907 19.000 -1.235 0.000 1.218 287 A HN 1.747 nan 8.150 nan 0.000 0.482 288 A N 0.447 123.164 122.820 -0.171 0.000 2.467 288 A HA 0.609 4.926 4.320 -0.006 0.000 0.301 288 A C -1.327 176.226 177.584 -0.052 0.000 1.126 288 A CA -0.663 51.324 52.037 -0.082 0.000 0.632 288 A CB -0.006 18.976 19.000 -0.029 0.000 1.331 288 A HN 0.870 nan 8.150 nan 0.000 0.482 289 L N 1.260 122.470 121.223 -0.023 0.000 2.380 289 L HA 0.268 4.604 4.340 -0.006 0.000 0.273 289 L C 1.965 178.839 176.870 0.007 0.000 1.138 289 L CA 0.337 55.175 54.840 -0.003 0.000 0.832 289 L CB 1.199 43.264 42.059 0.011 0.000 1.124 289 L HN 1.050 nan 8.230 nan 0.000 0.454 290 T N -1.384 113.178 114.554 0.013 0.000 3.035 290 T HA 0.045 4.391 4.350 -0.006 0.000 0.268 290 T C 0.915 175.624 174.700 0.015 0.000 1.109 290 T CA 0.488 62.599 62.100 0.018 0.000 1.119 290 T CB 0.064 68.945 68.868 0.022 0.000 0.900 290 T HN 0.716 nan 8.240 nan 0.000 0.503 291 G N 0.296 109.106 108.800 0.018 0.000 3.194 291 G HA2 0.743 4.700 3.960 -0.006 0.000 0.160 291 G HA3 0.743 4.700 3.960 -0.006 0.000 0.160 291 G C -0.464 174.450 174.900 0.024 0.000 1.267 291 G CA -1.069 44.042 45.100 0.018 0.000 0.962 291 G HN 0.331 nan 8.290 nan 0.000 0.612 292 R N -1.776 118.747 120.500 0.038 0.000 2.766 292 R HA 0.393 4.729 4.340 -0.006 0.000 0.270 292 R C -1.444 174.907 176.300 0.086 0.000 1.035 292 R CA -0.790 55.339 56.100 0.048 0.000 0.911 292 R CB 1.570 31.891 30.300 0.034 0.000 1.243 292 R HN 0.331 nan 8.270 nan 0.000 0.460 293 I N 3.541 124.167 120.570 0.094 0.000 2.312 293 I HA 0.362 4.528 4.170 -0.006 0.000 0.290 293 I C 0.233 176.438 176.117 0.146 0.000 1.008 293 I CA -0.362 61.028 61.300 0.150 0.000 1.226 293 I CB 0.858 38.925 38.000 0.112 0.000 1.371 293 I HN 0.390 nan 8.210 nan 0.000 0.468 294 I N 2.950 123.645 120.570 0.209 0.000 2.957 294 I HA 0.546 4.712 4.170 -0.006 0.000 0.310 294 I C -0.537 175.726 176.117 0.243 0.000 1.063 294 I CA -1.193 60.213 61.300 0.178 0.000 1.033 294 I CB 1.686 39.778 38.000 0.153 0.000 1.230 294 I HN 0.357 nan 8.210 nan 0.000 0.447 295 K N 2.417 122.912 120.400 0.158 0.000 2.355 295 K HA 0.111 4.427 4.320 -0.006 0.000 0.270 295 K C -0.354 176.349 176.600 0.172 0.000 1.003 295 K CA -0.267 56.103 56.287 0.137 0.000 0.957 295 K CB 0.244 32.779 32.500 0.060 0.000 0.939 295 K HN 0.508 nan 8.250 nan 0.000 0.482 296 N N 2.482 121.204 118.700 0.036 0.000 2.501 296 N HA 0.044 4.780 4.740 -0.006 0.000 0.245 296 N C 0.245 175.758 175.510 0.004 0.000 0.974 296 N CA -0.231 52.783 53.050 -0.060 0.000 0.941 296 N CB 0.916 39.080 38.487 -0.538 0.000 1.122 296 N HN 0.332 nan 8.380 nan 0.000 0.507 297 K N 2.710 123.154 120.400 0.073 0.000 2.218 297 K HA -0.108 4.208 4.320 -0.006 0.000 0.205 297 K C 1.233 177.840 176.600 0.013 0.000 1.046 297 K CA 0.746 57.058 56.287 0.041 0.000 0.933 297 K CB -0.033 32.498 32.500 0.053 0.000 0.728 297 K HN 0.449 nan 8.250 nan 0.000 0.454 298 L N -0.539 120.686 121.223 0.003 0.000 2.291 298 L HA 0.038 4.374 4.340 -0.006 0.000 0.214 298 L C 0.836 177.679 176.870 -0.045 0.000 1.120 298 L CA 1.118 55.948 54.840 -0.018 0.000 0.799 298 L CB -0.511 41.537 42.059 -0.018 0.000 0.925 298 L HN 0.392 nan 8.230 nan 0.000 0.446 299 G N -2.641 106.120 108.800 -0.065 0.000 2.653 299 G HA2 0.494 4.450 3.960 -0.006 0.000 0.656 299 G HA3 0.494 4.450 3.960 -0.006 0.000 0.656 299 G C -0.037 174.786 174.900 -0.127 0.000 1.419 299 G CA -0.625 44.434 45.100 -0.070 0.000 0.862 299 G HN 0.634 nan 8.290 nan 0.000 0.639 300 G N 0.116 108.870 108.800 -0.077 0.000 2.527 300 G HA2 0.503 4.459 3.960 -0.006 0.000 0.227 300 G HA3 0.503 4.459 3.960 -0.006 0.000 0.227 300 G C -0.095 174.778 174.900 -0.044 0.000 1.291 300 G CA 0.550 45.574 45.100 -0.128 0.000 0.904 300 G HN 2.466 nan 8.290 nan 0.000 0.577 301 F N -2.881 116.948 119.950 -0.201 0.000 2.711 301 F HA 0.817 5.341 4.527 -0.006 0.000 0.313 301 F C -1.228 174.422 175.800 -0.249 0.000 1.141 301 F CA -2.125 55.768 58.000 -0.179 0.000 0.941 301 F CB 0.945 39.942 39.000 -0.004 0.000 1.349 301 F HN 0.608 nan 8.300 nan 0.000 0.464 302 Y N 1.616 122.062 120.300 0.244 0.000 2.364 302 Y HA 0.645 5.191 4.550 -0.006 0.000 0.340 302 Y C -0.290 175.742 175.900 0.219 0.000 0.975 302 Y CA -1.134 57.048 58.100 0.137 0.000 1.089 302 Y CB 1.914 40.420 38.460 0.078 0.000 1.192 302 Y HN 0.478 nan 8.280 nan 0.000 0.454 303 I N 4.770 125.537 120.570 0.329 0.000 2.306 303 I HA 0.289 4.456 4.170 -0.006 0.000 0.288 303 I C -0.898 175.317 176.117 0.163 0.000 1.036 303 I CA -0.665 60.778 61.300 0.239 0.000 1.221 303 I CB 0.488 38.608 38.000 0.201 0.000 1.385 303 I HN 0.263 nan 8.210 nan 0.000 0.472 304 V N 5.924 125.915 119.914 0.129 0.000 2.427 304 V HA 0.869 4.985 4.120 -0.006 0.000 0.286 304 V C 0.678 176.801 176.094 0.049 0.000 1.034 304 V CA -0.196 62.148 62.300 0.073 0.000 0.893 304 V CB 0.745 32.596 31.823 0.046 0.000 0.982 304 V HN 1.053 nan 8.190 nan 0.000 0.452 305 G N 4.340 113.161 108.800 0.036 0.000 2.582 305 G HA2 -0.073 3.883 3.960 -0.006 0.000 0.222 305 G HA3 -0.073 3.883 3.960 -0.006 0.000 0.222 305 G C -1.278 173.640 174.900 0.029 0.000 1.311 305 G CA -0.407 44.710 45.100 0.028 0.000 0.915 305 G HN 0.659 nan 8.290 nan 0.000 0.528 306 D N -0.654 119.760 120.400 0.023 0.000 2.423 306 D HA 0.594 5.230 4.640 -0.006 0.000 0.235 306 D C 0.108 176.413 176.300 0.008 0.000 1.011 306 D CA -0.468 53.545 54.000 0.021 0.000 0.963 306 D CB 1.902 42.717 40.800 0.025 0.000 1.349 306 D HN 0.491 nan 8.370 nan 0.000 0.508 307 I N 1.275 121.843 120.570 -0.003 0.000 2.371 307 I HA 0.139 4.305 4.170 -0.006 0.000 0.290 307 I C 0.393 176.482 176.117 -0.045 0.000 1.028 307 I CA 0.233 61.509 61.300 -0.041 0.000 1.345 307 I CB 0.479 38.447 38.000 -0.052 0.000 1.407 307 I HN 0.022 nan 8.210 nan 0.000 0.501 308 E N 5.390 125.546 120.200 -0.073 0.000 2.372 308 E HA 0.348 4.694 4.350 -0.006 0.000 0.279 308 E C -1.348 175.210 176.600 -0.069 0.000 0.946 308 E CA -0.800 55.588 56.400 -0.021 0.000 0.769 308 E CB 2.459 32.191 29.700 0.053 0.000 1.230 308 E HN 0.203 nan 8.360 nan 0.000 0.442 309 F N 0.480 120.460 119.950 0.050 0.000 2.484 309 F HA 0.301 4.824 4.527 -0.006 0.000 0.360 309 F C 1.651 177.506 175.800 0.092 0.000 1.101 309 F CA 1.644 59.677 58.000 0.055 0.000 1.251 309 F CB 0.910 39.924 39.000 0.022 0.000 1.132 309 F HN 0.808 nan 8.300 nan 0.000 0.570 310 G N 1.760 110.748 108.800 0.312 0.000 2.143 310 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.248 310 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.248 310 G C 0.914 176.019 174.900 0.342 0.000 0.991 310 G CA 0.299 45.660 45.100 0.436 0.000 0.689 310 G HN 1.064 nan 8.290 nan 0.000 0.522 311 A N -0.778 122.152 122.820 0.184 0.000 2.016 311 A HA 0.615 4.931 4.320 -0.006 0.000 0.217 311 A C 1.475 179.097 177.584 0.062 0.000 1.162 311 A CA 1.992 54.086 52.037 0.095 0.000 0.662 311 A CB 0.187 19.210 19.000 0.038 0.000 0.812 311 A HN 1.620 nan 8.150 nan 0.000 0.450 312 S N -0.691 115.057 115.700 0.080 0.000 2.721 312 S HA 0.344 4.810 4.470 -0.006 0.000 0.264 312 S C 0.163 174.777 174.600 0.024 0.000 1.161 312 S CA -0.519 57.704 58.200 0.039 0.000 1.113 312 S CB 0.721 63.954 63.200 0.054 0.000 1.079 312 S HN 0.413 nan 8.310 nan 0.000 0.479 313 E N 1.993 122.109 120.200 -0.139 0.000 2.152 313 E HA -0.147 4.199 4.350 -0.006 0.000 0.192 313 E C 1.262 177.835 176.600 -0.045 0.000 0.983 313 E CA 0.991 57.238 56.400 -0.254 0.000 0.818 313 E CB -0.101 29.267 29.700 -0.553 0.000 0.758 313 E HN 0.867 nan 8.360 nan 0.000 0.467 314 H N 1.229 120.251 119.070 -0.080 0.000 2.253 314 H HA -0.115 4.438 4.556 -0.006 0.000 0.296 314 H C 1.913 177.240 175.328 -0.001 0.000 1.074 314 H CA 1.846 57.874 56.048 -0.033 0.000 1.263 314 H CB -0.025 29.722 29.762 -0.026 0.000 1.363 314 H HN 0.016 nan 8.280 nan 0.000 0.489 315 I N 0.834 121.400 120.570 -0.005 0.000 2.394 315 I HA -0.154 4.012 4.170 -0.006 0.000 0.251 315 I C 2.675 178.770 176.117 -0.037 0.000 1.136 315 I CA 1.168 62.435 61.300 -0.053 0.000 1.425 315 I CB -1.748 36.273 38.000 0.036 0.000 1.079 315 I HN 0.453 nan 8.210 nan 0.000 0.425 316 A N 1.332 124.165 122.820 0.021 0.000 1.908 316 A HA -0.239 4.077 4.320 -0.006 0.000 0.218 316 A C 2.366 179.974 177.584 0.041 0.000 1.181 316 A CA 1.672 53.753 52.037 0.073 0.000 0.627 316 A CB -0.523 18.590 19.000 0.189 0.000 0.818 316 A HN 0.367 nan 8.150 nan 0.000 0.445 317 K N -0.497 119.898 120.400 -0.008 0.000 2.063 317 K HA -0.129 4.187 4.320 -0.006 0.000 0.208 317 K C 1.806 178.380 176.600 -0.043 0.000 1.048 317 K CA 1.679 57.952 56.287 -0.024 0.000 0.928 317 K CB -0.435 32.019 32.500 -0.077 0.000 0.713 317 K HN 0.580 nan 8.250 nan 0.000 0.442 318 I N 0.910 121.427 120.570 -0.089 0.000 2.179 318 I HA -0.291 3.875 4.170 -0.006 0.000 0.242 318 I C 2.296 178.399 176.117 -0.024 0.000 1.088 318 I CA 1.344 62.599 61.300 -0.074 0.000 1.357 318 I CB -0.299 37.647 38.000 -0.090 0.000 1.051 318 I HN 0.109 nan 8.210 nan 0.000 0.409 319 I N 0.061 120.626 120.570 -0.009 0.000 2.226 319 I HA -0.281 3.885 4.170 -0.006 0.000 0.245 319 I C 2.386 178.522 176.117 0.031 0.000 1.100 319 I CA 1.184 62.490 61.300 0.010 0.000 1.374 319 I CB -0.248 37.760 38.000 0.014 0.000 1.057 319 I HN 0.173 nan 8.210 nan 0.000 0.413 320 L N 0.153 121.402 121.223 0.043 0.000 2.046 320 L HA -0.195 4.142 4.340 -0.006 0.000 0.208 320 L C 2.666 179.578 176.870 0.069 0.000 1.077 320 L CA 1.691 56.566 54.840 0.059 0.000 0.747 320 L CB -0.995 41.106 42.059 0.070 0.000 0.896 320 L HN 0.102 nan 8.230 nan 0.000 0.432 321 S N -0.753 114.987 115.700 0.066 0.000 2.356 321 S HA -0.171 4.296 4.470 -0.006 0.000 0.223 321 S C 2.142 176.864 174.600 0.204 0.000 1.032 321 S CA 1.176 59.440 58.200 0.106 0.000 1.005 321 S CB -0.398 62.836 63.200 0.056 0.000 0.867 321 S HN 0.508 nan 8.310 nan 0.000 0.449 322 A N 1.677 124.581 122.820 0.140 0.000 1.930 322 A HA -0.081 4.235 4.320 -0.006 0.000 0.217 322 A C 2.315 180.028 177.584 0.216 0.000 1.175 322 A CA 1.880 54.025 52.037 0.181 0.000 0.627 322 A CB -0.999 18.029 19.000 0.047 0.000 0.815 322 A HN 0.627 nan 8.150 nan 0.000 0.443 323 S N 0.220 115.987 115.700 0.111 0.000 2.420 323 S HA -0.214 4.252 4.470 -0.006 0.000 0.237 323 S C 1.702 176.348 174.600 0.077 0.000 1.023 323 S CA 1.479 59.713 58.200 0.057 0.000 0.991 323 S CB -0.334 62.868 63.200 0.003 0.000 0.792 323 S HN 0.491 nan 8.310 nan 0.000 0.488 324 K N 0.750 121.200 120.400 0.083 0.000 2.147 324 K HA 0.069 4.386 4.320 -0.006 0.000 0.205 324 K C 1.529 178.048 176.600 -0.135 0.000 1.049 324 K CA 0.972 57.233 56.287 -0.043 0.000 0.936 324 K CB -0.690 31.714 32.500 -0.160 0.000 0.722 324 K HN 0.574 nan 8.250 nan 0.000 0.446 325 F N 0.430 120.400 119.950 0.034 0.000 2.335 325 F HA 0.036 4.561 4.527 -0.003 0.000 0.296 325 F C 0.868 176.694 175.800 0.044 0.000 1.091 325 F CA 0.272 58.296 58.000 0.040 0.000 1.399 325 F CB 0.175 39.200 39.000 0.040 0.000 1.067 325 F HN -0.005 nan 8.300 nan 0.000 0.520 326 N N -0.200 118.622 118.700 0.204 0.000 2.747 326 N HA 0.130 4.866 4.740 -0.006 0.000 0.262 326 N C -2.372 173.155 175.510 0.030 0.000 1.261 326 N CA -1.677 51.441 53.050 0.113 0.000 0.809 326 N CB 1.170 39.728 38.487 0.119 0.000 1.450 326 N HN -0.236 nan 8.380 nan 0.000 0.560 327 P HA -0.108 nan 4.420 nan 0.000 0.226 327 P C 0.617 177.764 177.300 -0.255 0.000 1.146 327 P CA 0.944 63.894 63.100 -0.250 0.000 0.773 327 P CB 0.604 32.028 31.700 -0.460 0.000 0.772 328 E N -0.784 119.350 120.200 -0.109 0.000 2.427 328 E HA 0.003 4.349 4.350 -0.006 0.000 0.196 328 E C 0.447 177.013 176.600 -0.056 0.000 1.028 328 E CA 0.089 56.445 56.400 -0.074 0.000 0.864 328 E CB 0.086 29.779 29.700 -0.012 0.000 0.813 328 E HN 0.182 nan 8.360 nan 0.000 0.514 329 I N 1.509 122.052 120.570 -0.044 0.000 2.308 329 I HA 0.079 4.245 4.170 -0.006 0.000 0.293 329 I C 0.978 177.069 176.117 -0.043 0.000 1.078 329 I CA 0.568 61.852 61.300 -0.027 0.000 1.292 329 I CB 0.708 38.708 38.000 -0.001 0.000 1.423 329 I HN -0.002 nan 8.210 nan 0.000 0.493 330 R N 3.696 124.171 120.500 -0.042 0.000 2.509 330 R HA 0.500 4.837 4.340 -0.006 0.000 0.297 330 R C 0.102 176.388 176.300 -0.024 0.000 0.951 330 R CA -0.085 55.992 56.100 -0.039 0.000 1.103 330 R CB 1.190 31.459 30.300 -0.052 0.000 1.283 330 R HN 0.630 nan 8.270 nan 0.000 0.534 331 A N 0.084 122.889 122.820 -0.024 0.000 2.515 331 A HA 0.743 5.059 4.320 -0.006 0.000 0.296 331 A C -1.108 176.461 177.584 -0.026 0.000 1.094 331 A CA -0.695 51.328 52.037 -0.024 0.000 0.718 331 A CB 1.861 20.844 19.000 -0.027 0.000 1.307 331 A HN 0.216 nan 8.150 nan 0.000 0.408 335 I N -2.648 117.946 120.570 0.039 0.000 3.145 335 I HA 0.590 4.756 4.170 -0.006 0.000 0.313 335 I C -0.002 176.097 176.117 -0.030 0.000 1.122 335 I CA -1.147 60.178 61.300 0.042 0.000 0.987 335 I CB 2.143 40.185 38.000 0.071 0.000 1.236 335 I HN 0.458 nan 8.210 nan 0.000 0.453 336 K N 1.853 122.183 120.400 -0.116 0.000 2.485 336 K HA -0.004 4.313 4.320 -0.006 0.000 0.277 336 K C -1.257 175.268 176.600 -0.126 0.000 0.990 336 K CA 0.063 56.267 56.287 -0.138 0.000 0.994 336 K CB 0.360 32.708 32.500 -0.252 0.000 0.906 336 K HN 0.612 nan 8.250 nan 0.000 0.488 337 Y N 3.249 123.458 120.300 -0.152 0.000 2.310 337 Y HA 0.247 4.793 4.550 -0.006 0.000 0.326 337 Y C -0.645 175.168 175.900 -0.146 0.000 1.151 337 Y CA -0.306 57.711 58.100 -0.138 0.000 1.195 337 Y CB 1.134 39.550 38.460 -0.074 0.000 1.210 337 Y HN 0.658 nan 8.280 nan 0.000 0.483 338 D N 3.462 123.182 120.400 -1.134 0.000 2.891 338 D HA 0.179 4.815 4.640 -0.006 0.000 0.224 338 D C 0.529 176.230 176.300 -0.999 0.000 1.321 338 D CA 0.116 53.617 54.000 -0.831 0.000 0.929 338 D CB 1.743 42.331 40.800 -0.354 0.000 1.551 338 D HN 0.880 nan 8.370 nan 0.000 0.574 339 G N 2.577 110.928 108.800 -0.748 0.000 2.476 339 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.218 339 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.218 339 G C 1.277 176.026 174.900 -0.253 0.000 1.164 339 G CA 1.328 46.200 45.100 -0.381 0.000 0.768 339 G HN 0.553 nan 8.290 nan 0.000 0.560 340 G N 0.584 109.277 108.800 -0.179 0.000 2.422 340 G HA2 -0.114 3.843 3.960 -0.006 0.000 0.218 340 G HA3 -0.114 3.843 3.960 -0.006 0.000 0.218 340 G C 1.746 176.576 174.900 -0.116 0.000 1.146 340 G CA 1.048 46.082 45.100 -0.109 0.000 0.769 340 G HN 0.413 nan 8.290 nan 0.000 0.547 341 L N 0.824 121.960 121.223 -0.145 0.000 2.012 341 L HA -0.023 4.313 4.340 -0.006 0.000 0.210 341 L C 2.566 179.330 176.870 -0.176 0.000 1.073 341 L CA 1.346 56.117 54.840 -0.114 0.000 0.748 341 L CB -0.447 41.529 42.059 -0.138 0.000 0.891 341 L HN 0.093 nan 8.230 nan 0.000 0.431 342 I N -0.129 120.261 120.570 -0.301 0.000 2.194 342 I HA -0.338 3.829 4.170 -0.006 0.000 0.246 342 I C 2.511 178.517 176.117 -0.184 0.000 1.093 342 I CA 1.491 62.594 61.300 -0.328 0.000 1.355 342 I CB -0.982 36.687 38.000 -0.552 0.000 1.046 342 I HN 0.404 nan 8.210 nan 0.000 0.413 343 K N 0.366 120.683 120.400 -0.138 0.000 2.044 343 K HA -0.176 4.140 4.320 -0.006 0.000 0.210 343 K C 2.108 178.689 176.600 -0.031 0.000 1.049 343 K CA 1.291 57.540 56.287 -0.064 0.000 0.927 343 K CB -0.230 32.241 32.500 -0.048 0.000 0.713 343 K HN 0.297 nan 8.250 nan 0.000 0.443 344 L N 0.767 121.972 121.223 -0.030 0.000 2.141 344 L HA -0.150 4.186 4.340 -0.006 0.000 0.209 344 L C 2.216 179.115 176.870 0.047 0.000 1.094 344 L CA 0.834 55.679 54.840 0.007 0.000 0.763 344 L CB -0.378 41.687 42.059 0.009 0.000 0.908 344 L HN 0.190 nan 8.230 nan 0.000 0.437 345 L N -0.448 120.796 121.223 0.035 0.000 2.156 345 L HA -0.137 4.199 4.340 -0.006 0.000 0.208 345 L C 2.432 179.398 176.870 0.161 0.000 1.095 345 L CA 0.937 55.854 54.840 0.128 0.000 0.770 345 L CB -0.455 41.593 42.059 -0.018 0.000 0.914 345 L HN 0.197 nan 8.230 nan 0.000 0.439 346 K N 0.067 120.509 120.400 0.069 0.000 2.360 346 K HA -0.167 4.149 4.320 -0.006 0.000 0.201 346 K C 1.016 177.668 176.600 0.087 0.000 1.046 346 K CA 1.038 57.373 56.287 0.081 0.000 0.940 346 K CB -0.071 32.460 32.500 0.052 0.000 0.748 346 K HN 0.310 nan 8.250 nan 0.000 0.465 347 D N -0.020 120.424 120.400 0.072 0.000 2.354 347 D HA -0.001 4.636 4.640 -0.006 0.000 0.209 347 D C 1.162 177.475 176.300 0.022 0.000 1.015 347 D CA 0.832 54.859 54.000 0.045 0.000 0.867 347 D CB 0.438 41.255 40.800 0.029 0.000 0.933 347 D HN 0.173 nan 8.370 nan 0.000 0.520 348 K N -1.092 119.329 120.400 0.035 0.000 2.474 348 K HA 0.166 4.482 4.320 -0.006 0.000 0.202 348 K C 0.105 176.531 176.600 -0.291 0.000 1.248 348 K CA 0.069 56.280 56.287 -0.127 0.000 0.946 348 K CB 1.243 33.638 32.500 -0.174 0.000 1.102 348 K HN -0.053 nan 8.250 nan 0.000 0.541 349 F N 0.919 120.869 119.950 0.001 0.000 2.556 349 F HA 0.490 5.013 4.527 -0.006 0.000 0.327 349 F C -0.028 175.768 175.800 -0.007 0.000 1.059 349 F CA -1.457 56.537 58.000 -0.010 0.000 0.953 349 F CB 1.221 40.203 39.000 -0.031 0.000 1.227 349 F HN -0.198 nan 8.300 nan 0.000 0.478 350 A N 1.847 124.764 122.820 0.162 0.000 2.347 350 A HA 0.632 4.948 4.320 -0.006 0.000 0.287 350 A C -0.911 176.596 177.584 -0.129 0.000 1.199 350 A CA -0.337 51.713 52.037 0.022 0.000 0.851 350 A CB -0.180 18.763 19.000 -0.096 0.000 1.118 350 A HN 0.514 nan 8.150 nan 0.000 0.525 351 V N 2.125 122.011 119.914 -0.047 0.000 2.680 351 V HA 0.791 4.907 4.120 -0.006 0.000 0.309 351 V C 0.305 176.404 176.094 0.008 0.000 1.052 351 V CA -0.353 61.935 62.300 -0.020 0.000 0.908 351 V CB 1.865 33.747 31.823 0.098 0.000 1.001 351 V HN 0.981 nan 8.190 nan 0.000 0.431 352 S N 1.695 117.388 115.700 -0.012 0.000 2.720 352 S HA 0.965 5.431 4.470 -0.006 0.000 0.287 352 S C -0.766 173.748 174.600 -0.144 0.000 1.168 352 S CA 0.227 58.413 58.200 -0.022 0.000 0.832 352 S CB 2.132 65.290 63.200 -0.071 0.000 1.166 352 S HN 1.450 nan 8.310 nan 0.000 0.493 353 S N 0.379 115.930 115.700 -0.248 0.000 2.655 353 S HA 0.826 5.292 4.470 -0.006 0.000 0.266 353 S C -1.582 172.855 174.600 -0.272 0.000 1.149 353 S CA -0.833 57.059 58.200 -0.514 0.000 0.818 353 S CB 0.867 63.357 63.200 -1.182 0.000 1.130 353 S HN 1.429 nan 8.310 nan 0.000 0.476 354 F N -0.598 119.113 119.950 -0.399 0.000 2.662 354 F HA 0.845 5.369 4.527 -0.005 0.000 0.312 354 F C -1.540 174.145 175.800 -0.193 0.000 1.113 354 F CA -0.791 57.019 58.000 -0.315 0.000 0.951 354 F CB 1.214 39.948 39.000 -0.444 0.000 1.344 354 F HN 0.630 nan 8.300 nan 0.000 0.462 355 D N 1.266 121.765 120.400 0.165 0.000 2.408 355 D HA 0.343 4.979 4.640 -0.006 0.000 0.243 355 D C 0.613 177.153 176.300 0.399 0.000 1.075 355 D CA -0.410 53.670 54.000 0.134 0.000 0.832 355 D CB 1.946 42.807 40.800 0.102 0.000 1.162 355 D HN 0.739 nan 8.370 nan 0.000 0.515 356 R N 2.263 122.944 120.500 0.302 0.000 2.159 356 R HA -0.110 4.227 4.340 -0.006 0.000 0.237 356 R C 1.562 177.975 176.300 0.188 0.000 1.131 356 R CA 1.189 57.492 56.100 0.339 0.000 0.982 356 R CB 0.268 30.691 30.300 0.205 0.000 0.868 356 R HN 0.381 nan 8.270 nan 0.000 0.453 357 K N 0.267 120.745 120.400 0.130 0.000 2.362 357 K HA -0.078 4.238 4.320 -0.006 0.000 0.200 357 K C 1.056 177.691 176.600 0.058 0.000 1.046 357 K CA 0.708 57.035 56.287 0.066 0.000 0.952 357 K CB 0.247 32.777 32.500 0.049 0.000 0.753 357 K HN 0.109 nan 8.250 nan 0.000 0.466 358 E N 1.091 121.382 120.200 0.151 0.000 2.463 358 E HA -0.020 4.327 4.350 -0.006 0.000 0.193 358 E C -0.229 176.305 176.600 -0.110 0.000 1.041 358 E CA 0.092 56.579 56.400 0.146 0.000 0.879 358 E CB 0.098 29.990 29.700 0.320 0.000 0.997 358 E HN 0.326 nan 8.360 nan 0.000 0.478 359 E N 3.374 123.310 120.200 -0.440 0.000 2.415 359 E HA 0.029 4.375 4.350 -0.006 0.000 0.260 359 E C -1.979 174.124 176.600 -0.828 0.000 1.016 359 E CA -1.520 54.087 56.400 -1.321 0.000 0.924 359 E CB 0.603 29.826 29.700 -0.795 0.000 0.961 359 E HN -0.091 nan 8.360 nan 0.000 0.459 360 P HA 0.178 nan 4.420 nan 0.000 0.274 360 P C -2.574 174.497 177.300 -0.382 0.000 1.246 360 P CA -1.295 61.520 63.100 -0.475 0.000 0.795 360 P CB 0.345 31.814 31.700 -0.384 0.000 1.006 361 P HA 0.050 nan 4.420 nan 0.000 0.276 361 P C 0.124 177.343 177.300 -0.134 0.000 1.252 361 P CA -0.187 62.817 63.100 -0.160 0.000 0.802 361 P CB 0.285 31.922 31.700 -0.106 0.000 1.035 362 N N -1.554 117.086 118.700 -0.099 0.000 2.776 362 N HA -0.148 4.588 4.740 -0.006 0.000 0.249 362 N C -0.450 175.023 175.510 -0.061 0.000 1.111 362 N CA 0.241 53.251 53.050 -0.066 0.000 0.711 362 N CB -0.830 37.628 38.487 -0.048 0.000 1.065 362 N HN 0.375 nan 8.380 nan 0.000 0.556 363 V N -3.074 116.787 119.914 -0.087 0.000 3.160 363 V HA 0.741 4.857 4.120 -0.006 0.000 0.310 363 V C 0.253 176.330 176.094 -0.027 0.000 1.181 363 V CA -0.364 61.906 62.300 -0.050 0.000 1.047 363 V CB 1.697 33.476 31.823 -0.074 0.000 1.068 363 V HN 0.169 nan 8.190 nan 0.000 0.441 364 S N 1.546 117.259 115.700 0.023 0.000 2.465 364 S HA 0.441 4.907 4.470 -0.006 0.000 0.279 364 S C 0.457 175.095 174.600 0.065 0.000 1.201 364 S CA 0.016 58.235 58.200 0.032 0.000 1.053 364 S CB 0.304 63.522 63.200 0.031 0.000 0.953 364 S HN 1.120 nan 8.310 nan 0.000 0.488 368 W N 2.952 124.152 121.300 -0.166 0.000 2.354 368 W HA -0.022 4.634 4.660 -0.007 0.000 0.315 368 W C 2.039 178.380 176.519 -0.297 0.000 1.206 368 W CA 2.679 59.922 57.345 -0.171 0.000 1.290 368 W CB -0.661 28.709 29.460 -0.148 0.000 1.152 368 W HN 0.147 nan 8.180 nan 0.000 0.489 369 G N -0.352 107.954 108.800 -0.822 0.000 2.440 369 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.218 369 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.218 369 G C 1.410 175.721 174.900 -0.981 0.000 1.154 369 G CA 1.756 45.843 45.100 -1.690 0.000 0.767 369 G HN 0.325 nan 8.290 nan 0.000 0.552 370 T N 0.220 114.429 114.554 -0.576 0.000 2.708 370 T HA -0.067 4.280 4.350 -0.006 0.000 0.266 370 T C 2.241 176.764 174.700 -0.294 0.000 1.037 370 T CA 1.510 63.431 62.100 -0.298 0.000 1.146 370 T CB -0.128 68.639 68.868 -0.169 0.000 0.865 370 T HN 0.358 nan 8.240 nan 0.000 0.435 371 K N 0.465 120.725 120.400 -0.234 0.000 2.057 371 K HA -0.069 4.247 4.320 -0.006 0.000 0.207 371 K C 2.147 178.611 176.600 -0.226 0.000 1.049 371 K CA 1.051 57.296 56.287 -0.069 0.000 0.931 371 K CB -0.159 32.375 32.500 0.057 0.000 0.714 371 K HN 0.158 nan 8.250 nan 0.000 0.440 372 I N 1.218 121.525 120.570 -0.437 0.000 2.179 372 I HA -0.217 3.950 4.170 -0.006 0.000 0.242 372 I C 2.470 178.416 176.117 -0.284 0.000 1.088 372 I CA 1.525 62.571 61.300 -0.424 0.000 1.357 372 I CB -1.468 36.057 38.000 -0.790 0.000 1.051 372 I HN 0.226 nan 8.210 nan 0.000 0.409 373 A N -0.130 122.521 122.820 -0.282 0.000 1.933 373 A HA -0.206 4.110 4.320 -0.006 0.000 0.218 373 A C 2.551 180.013 177.584 -0.204 0.000 1.175 373 A CA 1.724 53.655 52.037 -0.177 0.000 0.628 373 A CB -1.045 17.888 19.000 -0.111 0.000 0.814 373 A HN 0.516 nan 8.150 nan 0.000 0.444 374 C N -0.582 118.474 119.300 -0.406 0.000 2.457 374 C HA -0.029 4.428 4.460 -0.006 0.000 0.278 374 C C 2.584 177.307 174.990 -0.445 0.000 1.309 374 C CA 0.974 59.611 59.018 -0.634 0.000 1.735 374 C CB -1.147 25.631 27.740 -1.603 0.000 1.992 374 C HN 0.675 nan 8.230 nan 0.000 0.493 375 E N 0.876 120.905 120.200 -0.286 0.000 2.106 375 E HA -0.209 4.137 4.350 -0.006 0.000 0.192 375 E C 2.132 178.734 176.600 0.003 0.000 0.984 375 E CA 0.776 57.187 56.400 0.018 0.000 0.806 375 E CB -0.192 29.569 29.700 0.102 0.000 0.750 375 E HN 0.591 nan 8.360 nan 0.000 0.458 376 K N 0.450 120.834 120.400 -0.027 0.000 2.057 376 K HA -0.161 4.156 4.320 -0.006 0.000 0.207 376 K C 1.836 178.468 176.600 0.053 0.000 1.049 376 K CA 1.051 57.343 56.287 0.008 0.000 0.931 376 K CB -0.086 32.411 32.500 -0.005 0.000 0.714 376 K HN 0.056 nan 8.250 nan 0.000 0.440 377 F N 0.164 120.059 119.950 -0.092 0.000 2.512 377 F HA 0.148 4.671 4.527 -0.007 0.000 0.296 377 F C 1.043 176.822 175.800 -0.035 0.000 1.110 377 F CA 1.318 59.281 58.000 -0.062 0.000 1.446 377 F CB 0.476 39.425 39.000 -0.084 0.000 1.092 377 F HN 0.279 nan 8.300 nan 0.000 0.554 378 G N 0.283 109.056 108.800 -0.045 0.000 2.132 378 G HA2 0.134 4.090 3.960 -0.006 0.000 0.228 378 G HA3 0.134 4.090 3.960 -0.006 0.000 0.228 378 G C 0.441 175.371 174.900 0.050 0.000 1.000 378 G CA -0.060 45.005 45.100 -0.058 0.000 0.693 378 G HN 1.240 nan 8.290 nan 0.000 0.515 379 G N -2.478 106.433 108.800 0.186 0.000 2.367 379 G HA2 0.515 4.472 3.960 -0.006 0.000 0.272 379 G HA3 0.515 4.472 3.960 -0.006 0.000 0.272 379 G C -1.118 173.902 174.900 0.201 0.000 1.271 379 G CA 0.250 45.510 45.100 0.268 0.000 0.893 379 G HN 1.266 nan 8.290 nan 0.000 0.485 380 V N 3.329 123.346 119.914 0.171 0.000 2.350 380 V HA 0.555 4.671 4.120 -0.006 0.000 0.276 380 V C -1.427 174.587 176.094 -0.134 0.000 1.028 380 V CA -0.872 61.417 62.300 -0.018 0.000 0.860 380 V CB 1.141 32.970 31.823 0.010 0.000 0.990 380 V HN 0.680 nan 8.190 nan 0.000 0.453 381 P HA 0.324 nan 4.420 nan 0.000 0.282 381 P C 0.036 177.153 177.300 -0.305 0.000 1.287 381 P CA -0.366 62.270 63.100 -0.773 0.000 0.792 381 P CB 1.488 32.510 31.700 -1.131 0.000 1.163 382 D N -0.722 119.558 120.400 -0.200 0.000 2.149 382 D HA 0.075 4.711 4.640 -0.006 0.000 0.201 382 D C 0.710 176.952 176.300 -0.096 0.000 0.972 382 D CA 1.401 55.374 54.000 -0.045 0.000 0.835 382 D CB 0.247 41.142 40.800 0.158 0.000 0.966 382 D HN 0.316 nan 8.370 nan 0.000 0.476 383 I N 0.795 121.290 120.570 -0.125 0.000 2.582 383 I HA 0.324 4.490 4.170 -0.006 0.000 0.292 383 I C -0.665 175.421 176.117 -0.052 0.000 1.066 383 I CA -0.597 60.647 61.300 -0.092 0.000 1.053 383 I CB 2.970 40.910 38.000 -0.100 0.000 1.241 383 I HN -0.310 nan 8.210 nan 0.000 0.421 384 I N 6.392 126.954 120.570 -0.012 0.000 2.439 384 I HA 0.348 4.515 4.170 -0.006 0.000 0.285 384 I C -1.066 175.081 176.117 0.050 0.000 1.021 384 I CA -0.675 60.621 61.300 -0.006 0.000 1.091 384 I CB 1.459 39.451 38.000 -0.013 0.000 1.242 384 I HN 0.522 nan 8.210 nan 0.000 0.439 385 Y N 5.183 125.411 120.300 -0.121 0.000 2.662 385 Y HA 0.815 5.362 4.550 -0.006 0.000 0.335 385 Y C -1.364 174.284 175.900 -0.420 0.000 1.066 385 Y CA -1.017 56.980 58.100 -0.171 0.000 1.116 385 Y CB 1.621 40.055 38.460 -0.043 0.000 1.308 385 Y HN 0.542 nan 8.280 nan 0.000 0.502 386 D N 0.150 120.256 120.400 -0.490 0.000 2.736 386 D HA 0.218 4.855 4.640 -0.006 0.000 0.223 386 D C -0.901 175.086 176.300 -0.522 0.000 1.231 386 D CA -0.881 52.649 54.000 -0.784 0.000 0.818 386 D CB 1.970 42.019 40.800 -1.251 0.000 1.587 386 D HN 0.845 nan 8.370 nan 0.000 0.463 387 R N 0.985 121.211 120.500 -0.458 0.000 2.404 387 R HA 0.344 4.681 4.340 -0.006 0.000 0.236 387 R C 1.191 177.284 176.300 -0.345 0.000 1.044 387 R CA 0.532 56.334 56.100 -0.496 0.000 1.133 387 R CB -0.367 29.793 30.300 -0.233 0.000 1.142 387 R HN 0.715 nan 8.270 nan 0.000 0.512 388 G N -0.295 108.333 108.800 -0.288 0.000 2.697 388 G HA2 -0.130 3.826 3.960 -0.006 0.000 0.240 388 G HA3 -0.130 3.826 3.960 -0.006 0.000 0.240 388 G C 0.010 174.865 174.900 -0.076 0.000 1.346 388 G CA -0.610 44.402 45.100 -0.147 0.000 0.887 388 G HN 0.554 nan 8.290 nan 0.000 0.569 389 G N -1.743 107.037 108.800 -0.033 0.000 2.500 389 G HA2 0.640 4.597 3.960 -0.006 0.000 0.299 389 G HA3 0.640 4.597 3.960 -0.006 0.000 0.299 389 G C -0.872 174.027 174.900 -0.003 0.000 1.242 389 G CA 0.600 45.694 45.100 -0.009 0.000 0.859 389 G HN 1.268 nan 8.290 nan 0.000 0.481 390 E N 0.469 120.671 120.200 0.004 0.000 2.406 390 E HA 0.430 4.777 4.350 -0.006 0.000 0.258 390 E C 1.286 177.888 176.600 0.003 0.000 1.043 390 E CA 1.533 57.934 56.400 0.002 0.000 0.929 390 E CB 0.095 29.796 29.700 0.002 0.000 0.969 390 E HN 1.953 nan 8.360 nan 0.000 0.462 391 G N 4.385 113.185 108.800 -0.000 0.000 2.175 391 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.265 391 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.265 391 G C -0.068 174.832 174.900 -0.001 0.000 0.979 391 G CA 0.598 45.697 45.100 -0.001 0.000 0.663 391 G HN 0.411 nan 8.290 nan 0.000 0.533 392 K N 0.657 121.057 120.400 0.001 0.000 2.463 392 K HA 0.356 4.672 4.320 -0.006 0.000 0.255 392 K C 0.039 176.632 176.600 -0.012 0.000 0.942 392 K CA -0.674 55.615 56.287 0.003 0.000 0.814 392 K CB 1.858 34.373 32.500 0.025 0.000 1.122 392 K HN 0.532 nan 8.250 nan 0.000 0.425 393 E N 5.010 125.202 120.200 -0.013 0.000 2.392 393 E HA 0.095 4.441 4.350 -0.006 0.000 0.264 393 E C -1.744 174.830 176.600 -0.043 0.000 1.024 393 E CA -1.207 55.182 56.400 -0.019 0.000 0.903 393 E CB 0.593 30.289 29.700 -0.008 0.000 0.963 393 E HN 0.213 nan 8.360 nan 0.000 0.432 397 R N 5.179 125.701 120.500 0.037 0.000 2.437 397 R HA 0.735 5.071 4.340 -0.006 0.000 0.310 397 R C -1.151 175.129 176.300 -0.033 0.000 0.955 397 R CA -0.883 55.224 56.100 0.011 0.000 0.851 397 R CB 2.569 32.888 30.300 0.032 0.000 1.161 397 R HN 0.207 nan 8.270 nan 0.000 0.446 398 V N 5.192 125.073 119.914 -0.056 0.000 2.370 398 V HA 0.339 4.455 4.120 -0.006 0.000 0.283 398 V C -0.276 175.782 176.094 -0.061 0.000 1.023 398 V CA -0.782 61.466 62.300 -0.086 0.000 0.857 398 V CB 1.137 32.890 31.823 -0.116 0.000 0.985 398 V HN 0.494 nan 8.190 nan 0.000 0.443 399 L N 3.955 125.144 121.223 -0.057 0.000 2.334 399 L HA 1.030 5.366 4.340 -0.006 0.000 0.270 399 L C 0.659 177.514 176.870 -0.025 0.000 1.018 399 L CA 0.308 55.123 54.840 -0.041 0.000 0.811 399 L CB 1.817 43.847 42.059 -0.048 0.000 1.271 399 L HN 0.849 nan 8.230 nan 0.000 0.443 400 G N 0.061 108.851 108.800 -0.017 0.000 2.550 400 G HA2 0.338 4.294 3.960 -0.006 0.000 0.293 400 G HA3 0.338 4.294 3.960 -0.006 0.000 0.293 400 G C -0.112 174.783 174.900 -0.008 0.000 1.402 400 G CA -0.724 44.374 45.100 -0.004 0.000 0.784 400 G HN 0.388 nan 8.290 nan 0.000 0.482 401 R N -0.479 120.019 120.500 -0.003 0.000 2.092 401 R HA 0.111 4.447 4.340 -0.006 0.000 0.231 401 R C 0.224 176.510 176.300 -0.023 0.000 1.119 401 R CA 1.885 57.977 56.100 -0.014 0.000 0.970 401 R CB -0.105 30.191 30.300 -0.006 0.000 0.864 401 R HN 0.736 nan 8.270 nan 0.000 0.440 402 D N -3.552 116.839 120.400 -0.015 0.000 2.615 402 D HA 0.297 4.933 4.640 -0.006 0.000 0.267 402 D C 0.018 176.313 176.300 -0.009 0.000 1.236 402 D CA -0.316 53.674 54.000 -0.016 0.000 0.839 402 D CB 0.676 41.466 40.800 -0.017 0.000 1.380 402 D HN -0.133 nan 8.370 nan 0.000 0.433 403 A N 0.196 123.009 122.820 -0.011 0.000 1.948 403 A HA -0.132 4.184 4.320 -0.006 0.000 0.220 403 A C 2.004 179.587 177.584 -0.001 0.000 1.177 403 A CA 1.564 53.592 52.037 -0.015 0.000 0.636 403 A CB -1.107 17.882 19.000 -0.018 0.000 0.815 403 A HN 0.626 nan 8.150 nan 0.000 0.449 404 I N -0.975 119.615 120.570 0.034 0.000 2.179 404 I HA -0.247 3.920 4.170 -0.006 0.000 0.242 404 I C 2.555 178.695 176.117 0.038 0.000 1.088 404 I CA 1.653 62.991 61.300 0.065 0.000 1.357 404 I CB -0.439 37.641 38.000 0.132 0.000 1.051 404 I HN 0.424 nan 8.210 nan 0.000 0.409 405 E N 0.552 120.770 120.200 0.030 0.000 2.085 405 E HA -0.196 4.150 4.350 -0.006 0.000 0.194 405 E C 2.369 178.978 176.600 0.016 0.000 0.994 405 E CA 1.350 57.767 56.400 0.028 0.000 0.801 405 E CB 0.095 29.810 29.700 0.024 0.000 0.743 405 E HN 0.262 nan 8.360 nan 0.000 0.453 406 V N 0.376 120.287 119.914 -0.006 0.000 2.295 406 V HA -0.247 3.870 4.120 -0.006 0.000 0.246 406 V C 2.314 178.375 176.094 -0.054 0.000 1.049 406 V CA 1.375 63.657 62.300 -0.029 0.000 1.024 406 V CB -0.263 31.532 31.823 -0.046 0.000 0.648 406 V HN 0.173 nan 8.190 nan 0.000 0.447 407 V N -0.400 119.474 119.914 -0.067 0.000 2.407 407 V HA -0.203 3.913 4.120 -0.006 0.000 0.248 407 V C 2.569 178.627 176.094 -0.061 0.000 1.055 407 V CA 1.597 63.832 62.300 -0.108 0.000 1.049 407 V CB -0.661 31.092 31.823 -0.116 0.000 0.662 407 V HN 0.475 nan 8.190 nan 0.000 0.455 408 K N 0.342 120.736 120.400 -0.011 0.000 2.147 408 K HA -0.156 4.160 4.320 -0.006 0.000 0.205 408 K C 2.095 178.725 176.600 0.050 0.000 1.049 408 K CA 1.284 57.586 56.287 0.024 0.000 0.936 408 K CB -0.276 32.251 32.500 0.044 0.000 0.722 408 K HN 0.476 nan 8.250 nan 0.000 0.446 409 K N 0.447 120.879 120.400 0.053 0.000 2.103 409 K HA -0.023 4.294 4.320 -0.006 0.000 0.204 409 K C 2.111 178.724 176.600 0.022 0.000 1.052 409 K CA 0.691 57.045 56.287 0.111 0.000 0.945 409 K CB -0.016 32.541 32.500 0.095 0.000 0.722 409 K HN -0.133 nan 8.250 nan 0.000 0.443 410 V N 1.819 121.704 119.914 -0.048 0.000 2.515 410 V HA -0.230 3.887 4.120 -0.006 0.000 0.250 410 V C 2.290 178.376 176.094 -0.013 0.000 1.058 410 V CA 1.752 64.007 62.300 -0.075 0.000 1.064 410 V CB -0.382 31.350 31.823 -0.152 0.000 0.675 410 V HN 0.395 nan 8.190 nan 0.000 0.461 411 E N 0.244 120.442 120.200 -0.002 0.000 2.058 411 E HA -0.204 4.142 4.350 -0.006 0.000 0.194 411 E C 2.174 178.816 176.600 0.071 0.000 0.997 411 E CA 1.852 58.272 56.400 0.032 0.000 0.801 411 E CB -0.046 29.668 29.700 0.022 0.000 0.746 411 E HN 0.414 nan 8.360 nan 0.000 0.450 412 V N 1.221 121.196 119.914 0.101 0.000 2.295 412 V HA -0.265 3.851 4.120 -0.006 0.000 0.246 412 V C 2.435 178.619 176.094 0.150 0.000 1.049 412 V CA 1.784 64.175 62.300 0.153 0.000 1.024 412 V CB -0.446 31.533 31.823 0.260 0.000 0.648 412 V HN 0.354 nan 8.190 nan 0.000 0.447 413 I N -0.021 120.602 120.570 0.089 0.000 2.194 413 I HA -0.354 3.812 4.170 -0.006 0.000 0.246 413 I C 2.679 178.834 176.117 0.064 0.000 1.093 413 I CA 2.007 63.304 61.300 -0.006 0.000 1.355 413 I CB -0.349 37.543 38.000 -0.180 0.000 1.046 413 I HN 0.376 nan 8.210 nan 0.000 0.413 414 Q N 1.501 121.356 119.800 0.091 0.000 2.084 414 Q HA -0.219 4.117 4.340 -0.006 0.000 0.202 414 Q C 2.042 178.132 176.000 0.150 0.000 0.978 414 Q CA 1.819 57.714 55.803 0.153 0.000 0.844 414 Q CB -0.069 28.768 28.738 0.165 0.000 0.898 414 Q HN 0.355 nan 8.270 nan 0.000 0.426 415 K N -0.197 120.267 120.400 0.106 0.000 2.057 415 K HA -0.109 4.208 4.320 -0.006 0.000 0.207 415 K C 2.123 178.764 176.600 0.067 0.000 1.049 415 K CA 1.571 57.903 56.287 0.075 0.000 0.931 415 K CB -0.236 32.303 32.500 0.065 0.000 0.714 415 K HN 0.290 nan 8.250 nan 0.000 0.440 416 I N 0.112 120.737 120.570 0.092 0.000 2.179 416 I HA -0.295 3.871 4.170 -0.006 0.000 0.242 416 I C 2.403 178.568 176.117 0.080 0.000 1.088 416 I CA 1.125 62.473 61.300 0.080 0.000 1.357 416 I CB -0.324 37.740 38.000 0.107 0.000 1.051 416 I HN 0.134 nan 8.210 nan 0.000 0.409 417 Y N 2.574 122.856 120.300 -0.030 0.000 2.256 417 Y HA -0.270 4.277 4.550 -0.006 0.000 0.288 417 Y C 2.249 178.120 175.900 -0.049 0.000 1.155 417 Y CA 1.508 59.574 58.100 -0.057 0.000 1.203 417 Y CB -0.575 37.842 38.460 -0.071 0.000 0.980 417 Y HN 0.224 nan 8.280 nan 0.000 0.530 418 N N -0.398 118.223 118.700 -0.133 0.000 2.381 418 N HA -0.128 4.608 4.740 -0.006 0.000 0.182 418 N C 1.826 177.221 175.510 -0.191 0.000 1.025 418 N CA 1.620 54.538 53.050 -0.221 0.000 0.888 418 N CB -0.745 37.692 38.487 -0.083 0.000 0.965 418 N HN 0.625 nan 8.380 nan 0.000 0.438 419 T N -1.564 112.914 114.554 -0.126 0.000 3.007 419 T HA 0.026 4.372 4.350 -0.006 0.000 0.270 419 T C 1.843 176.466 174.700 -0.128 0.000 1.107 419 T CA 0.491 62.534 62.100 -0.095 0.000 1.118 419 T CB -0.284 68.553 68.868 -0.050 0.000 0.889 419 T HN 0.129 nan 8.240 nan 0.000 0.506 420 L N 0.783 121.884 121.223 -0.204 0.000 2.478 420 L HA 0.245 4.581 4.340 -0.006 0.000 0.223 420 L C 2.144 178.879 176.870 -0.225 0.000 1.140 420 L CA 0.364 55.077 54.840 -0.212 0.000 0.842 420 L CB -1.107 40.797 42.059 -0.258 0.000 0.953 420 L HN 0.538 nan 8.230 nan 0.000 0.452 421 E N 0.000 120.048 120.200 -0.253 0.000 2.725 421 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 421 E CA 0.000 56.282 56.400 -0.196 0.000 0.976 421 E CB 0.000 29.594 29.700 -0.177 0.000 0.812 421 E HN 0.000 nan 8.360 nan 0.000 0.440