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 3jtg_1_A DATA FIRST_RESID 272 DATA SEQUENCE GTHLWEFIRD ILIHPELNEG LMKWENRHEG VFKFLRSEAV AQLWGQKKKN DATA SEQUENCE SNMTYEKLSR AMRYYYKREI LERVDGRRLV YKFGKNSSGW KEEEV 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 272 G HA2 0.000 nan 3.960 nan 0.000 0.244 272 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 272 G C 0.000 174.831 174.900 -0.115 0.000 0.946 272 G CA 0.000 44.988 45.100 -0.186 0.000 0.502 273 T N -2.164 112.278 114.554 -0.187 0.000 3.148 273 T HA 0.163 4.513 4.350 0.001 0.000 0.253 273 T C 0.744 175.522 174.700 0.130 0.000 1.134 273 T CA 0.354 62.426 62.100 -0.046 0.000 1.051 273 T CB -0.137 68.677 68.868 -0.090 0.000 0.959 273 T HN 0.591 nan 8.240 nan 0.000 0.525 274 H N 0.218 119.325 119.070 0.062 0.000 2.511 274 H HA 0.376 4.933 4.556 0.001 0.000 0.346 274 H C 1.184 176.515 175.328 0.006 0.000 1.128 274 H CA -1.104 54.997 56.048 0.087 0.000 1.342 274 H CB 1.431 31.149 29.762 -0.073 0.000 1.470 274 H HN -0.053 nan 8.280 nan 0.000 0.546 275 L N 3.554 124.835 121.223 0.096 0.000 1.997 275 L HA -0.244 4.097 4.340 0.001 0.000 0.216 275 L C 2.211 179.039 176.870 -0.070 0.000 1.074 275 L CA 1.669 56.186 54.840 -0.539 0.000 0.763 275 L CB -0.738 41.051 42.059 -0.450 0.000 0.890 275 L HN 0.838 nan 8.230 nan 0.000 0.434 276 W N 0.086 121.434 121.300 0.080 0.000 2.350 276 W HA -0.192 4.468 4.660 0.000 0.000 0.289 276 W C 1.645 178.203 176.519 0.065 0.000 1.215 276 W CA 1.247 58.584 57.345 -0.013 0.000 1.236 276 W CB -0.963 28.300 29.460 -0.329 0.000 1.130 276 W HN 0.352 nan 8.180 nan 0.000 0.541 277 E N 0.403 120.212 120.200 -0.652 0.000 2.107 277 E HA -0.168 4.182 4.350 0.001 0.000 0.191 277 E C 1.979 178.478 176.600 -0.168 0.000 0.982 277 E CA 1.453 57.457 56.400 -0.660 0.000 0.809 277 E CB -0.718 28.494 29.700 -0.815 0.000 0.756 277 E HN 0.240 nan 8.360 nan 0.000 0.459 278 F N 1.986 121.818 119.950 -0.197 0.000 2.102 278 F HA -0.220 4.308 4.527 0.001 0.000 0.298 278 F C 1.905 177.646 175.800 -0.099 0.000 1.105 278 F CA 1.163 59.119 58.000 -0.073 0.000 1.239 278 F CB -0.053 38.937 39.000 -0.017 0.000 0.991 278 F HN -0.099 nan 8.300 nan 0.000 0.474 279 I N 0.952 121.396 120.570 -0.211 0.000 2.142 279 I HA -0.280 3.891 4.170 0.001 0.000 0.240 279 I C 2.636 178.514 176.117 -0.397 0.000 1.078 279 I CA 1.653 62.708 61.300 -0.408 0.000 1.343 279 I CB -1.566 36.236 38.000 -0.329 0.000 1.046 279 I HN 0.243 nan 8.210 nan 0.000 0.405 280 R N 1.024 121.452 120.500 -0.120 0.000 2.096 280 R HA -0.226 4.114 4.340 0.001 0.000 0.240 280 R C 1.869 178.080 176.300 -0.148 0.000 1.139 280 R CA 2.176 58.252 56.100 -0.041 0.000 0.952 280 R CB -0.239 30.088 30.300 0.044 0.000 0.854 280 R HN 0.288 nan 8.270 nan 0.000 0.436 281 D N 0.494 120.793 120.400 -0.168 0.000 2.149 281 D HA -0.164 4.476 4.640 0.001 0.000 0.198 281 D C 1.950 178.160 176.300 -0.152 0.000 0.990 281 D CA 1.394 55.306 54.000 -0.147 0.000 0.839 281 D CB -0.175 40.591 40.800 -0.057 0.000 0.948 281 D HN 0.369 nan 8.370 nan 0.000 0.460 282 I N 0.252 120.658 120.570 -0.273 0.000 2.202 282 I HA -0.233 3.938 4.170 0.001 0.000 0.242 282 I C 2.314 178.301 176.117 -0.217 0.000 1.091 282 I CA 0.687 61.834 61.300 -0.256 0.000 1.368 282 I CB -0.151 37.596 38.000 -0.422 0.000 1.058 282 I HN -0.025 nan 8.210 nan 0.000 0.410 283 L N 0.704 121.726 121.223 -0.335 0.000 2.131 283 L HA -0.157 4.184 4.340 0.001 0.000 0.210 283 L C 2.269 179.122 176.870 -0.029 0.000 1.092 283 L CA 1.212 55.820 54.840 -0.387 0.000 0.759 283 L CB -0.433 41.120 42.059 -0.843 0.000 0.903 283 L HN 0.363 nan 8.230 nan 0.000 0.435 284 I N -4.631 115.933 120.570 -0.010 0.000 3.793 284 I HA 0.042 4.213 4.170 0.001 0.000 0.315 284 I C 0.351 176.400 176.117 -0.113 0.000 1.275 284 I CA 0.312 61.627 61.300 0.025 0.000 1.214 284 I CB -0.117 37.851 38.000 -0.053 0.000 1.018 284 I HN 0.129 nan 8.210 nan 0.000 0.439 285 H N 2.874 121.963 119.070 0.031 0.000 2.386 285 H HA 0.324 4.880 4.556 0.000 0.000 0.232 285 H C -1.764 173.567 175.328 0.004 0.000 1.416 285 H CA -2.151 53.905 56.048 0.014 0.000 1.285 285 H CB 0.397 30.151 29.762 -0.012 0.000 1.625 285 H HN 0.210 nan 8.280 nan 0.000 0.521 286 P HA -0.163 nan 4.420 nan 0.000 0.219 286 P C 1.237 178.578 177.300 0.067 0.000 1.146 286 P CA 1.053 64.204 63.100 0.084 0.000 0.808 286 P CB 0.481 32.243 31.700 0.103 0.000 0.779 287 E N 0.537 120.783 120.200 0.077 0.000 2.516 287 E HA -0.084 4.267 4.350 0.001 0.000 0.199 287 E C 1.339 177.950 176.600 0.018 0.000 1.069 287 E CA 0.603 57.029 56.400 0.044 0.000 0.876 287 E CB -0.820 28.904 29.700 0.040 0.000 0.843 287 E HN 0.366 nan 8.360 nan 0.000 0.530 288 L N 0.421 121.656 121.223 0.020 0.000 3.184 288 L HA 0.257 4.598 4.340 0.001 0.000 0.283 288 L C 0.430 177.304 176.870 0.007 0.000 1.218 288 L CA -0.410 54.428 54.840 -0.004 0.000 1.028 288 L CB 0.266 42.298 42.059 -0.045 0.000 1.400 288 L HN -0.105 nan 8.230 nan 0.000 0.591 289 N N 1.594 120.302 118.700 0.013 0.000 2.462 289 N HA 0.039 4.780 4.740 0.001 0.000 0.242 289 N C 0.213 175.725 175.510 0.003 0.000 1.010 289 N CA -0.018 53.030 53.050 -0.004 0.000 0.939 289 N CB 0.956 39.433 38.487 -0.016 0.000 1.127 289 N HN 0.012 nan 8.380 nan 0.000 0.509 290 E N 2.493 122.698 120.200 0.008 0.000 2.888 290 E HA 0.069 4.419 4.350 0.001 0.000 0.271 290 E C 0.626 177.235 176.600 0.015 0.000 1.527 290 E CA -0.073 56.337 56.400 0.016 0.000 1.700 290 E CB -0.892 28.823 29.700 0.025 0.000 1.410 290 E HN 0.853 nan 8.360 nan 0.000 0.445 291 G N 1.009 109.813 108.800 0.007 0.000 2.249 291 G HA2 -0.315 3.646 3.960 0.001 0.000 0.273 291 G HA3 -0.315 3.646 3.960 0.001 0.000 0.273 291 G C 0.962 175.864 174.900 0.004 0.000 1.036 291 G CA 0.609 45.713 45.100 0.007 0.000 0.824 291 G HN 0.458 nan 8.290 nan 0.000 0.504 292 L N -1.804 119.414 121.223 -0.008 0.000 2.044 292 L HA 0.251 4.591 4.340 0.001 0.000 0.205 292 L C 1.886 178.737 176.870 -0.032 0.000 1.075 292 L CA 1.313 56.153 54.840 -0.001 0.000 0.747 292 L CB -0.286 41.762 42.059 -0.017 0.000 0.903 292 L HN 0.444 nan 8.230 nan 0.000 0.435 293 M N -1.097 118.436 119.600 -0.111 0.000 2.683 293 M HA 0.420 4.900 4.480 0.001 0.000 0.274 293 M C -1.491 174.700 176.300 -0.182 0.000 1.272 293 M CA -0.716 54.474 55.300 -0.184 0.000 0.833 293 M CB 2.899 35.269 32.600 -0.382 0.000 1.708 293 M HN -0.105 nan 8.290 nan 0.000 0.463 294 K N -0.349 119.938 120.400 -0.189 0.000 2.575 294 K HA 0.544 4.864 4.320 0.001 0.000 0.279 294 K C -2.313 174.216 176.600 -0.119 0.000 0.969 294 K CA -0.876 55.327 56.287 -0.140 0.000 0.868 294 K CB 1.285 33.785 32.500 -0.001 0.000 1.457 294 K HN 0.609 nan 8.250 nan 0.000 0.426 295 W N 1.908 123.255 121.300 0.078 0.000 2.238 295 W HA 0.214 4.874 4.660 0.000 0.000 0.321 295 W C 1.135 177.707 176.519 0.089 0.000 1.293 295 W CA -0.196 57.218 57.345 0.115 0.000 1.204 295 W CB 0.895 30.429 29.460 0.123 0.000 1.167 295 W HN 0.655 nan 8.180 nan 0.000 0.553 296 E N 1.262 121.663 120.200 0.335 0.000 2.276 296 E HA -0.047 4.303 4.350 0.001 0.000 0.193 296 E C 0.078 176.800 176.600 0.204 0.000 0.983 296 E CA 0.748 57.265 56.400 0.195 0.000 0.861 296 E CB 0.289 30.054 29.700 0.109 0.000 0.817 296 E HN 0.348 nan 8.360 nan 0.000 0.485 297 N N 0.287 119.153 118.700 0.278 0.000 2.932 297 N HA 0.027 4.767 4.740 0.001 0.000 0.242 297 N C 0.324 175.968 175.510 0.225 0.000 1.351 297 N CA -0.001 53.175 53.050 0.209 0.000 0.785 297 N CB 0.929 39.508 38.487 0.153 0.000 1.501 297 N HN -0.197 nan 8.380 nan 0.000 0.584 298 R N 1.464 122.014 120.500 0.083 0.000 2.127 298 R HA -0.121 4.219 4.340 0.001 0.000 0.238 298 R C 1.621 177.870 176.300 -0.085 0.000 1.134 298 R CA 1.974 57.860 56.100 -0.355 0.000 0.975 298 R CB -0.666 29.286 30.300 -0.580 0.000 0.865 298 R HN 0.670 nan 8.270 nan 0.000 0.447 299 H N -0.047 119.012 119.070 -0.017 0.000 2.428 299 H HA 0.084 4.641 4.556 0.001 0.000 0.296 299 H C 1.037 176.489 175.328 0.206 0.000 1.062 299 H CA 1.992 58.074 56.048 0.058 0.000 1.350 299 H CB 0.217 29.992 29.762 0.021 0.000 1.403 299 H HN 0.444 nan 8.280 nan 0.000 0.533 300 E N -1.118 119.154 120.200 0.120 0.000 2.474 300 E HA 0.145 4.496 4.350 0.001 0.000 0.194 300 E C 0.859 177.550 176.600 0.152 0.000 1.041 300 E CA 0.329 56.787 56.400 0.097 0.000 0.874 300 E CB 0.608 30.356 29.700 0.081 0.000 0.914 300 E HN 0.625 nan 8.360 nan 0.000 0.498 301 G N 1.511 110.408 108.800 0.162 0.000 2.147 301 G HA2 -0.255 3.706 3.960 0.001 0.000 0.244 301 G HA3 -0.255 3.706 3.960 0.001 0.000 0.244 301 G C 0.169 175.222 174.900 0.254 0.000 1.005 301 G CA 0.137 45.186 45.100 -0.086 0.000 0.713 301 G HN 0.138 nan 8.290 nan 0.000 0.515 302 V N 1.125 121.202 119.914 0.272 0.000 2.406 302 V HA 0.722 4.842 4.120 0.001 0.000 0.272 302 V C 0.414 176.668 176.094 0.267 0.000 1.043 302 V CA -0.027 62.339 62.300 0.109 0.000 0.915 302 V CB 0.322 32.176 31.823 0.052 0.000 0.988 302 V HN 0.624 nan 8.190 nan 0.000 0.466 303 F N 2.494 122.426 119.950 -0.031 0.000 2.640 303 F HA 0.902 5.429 4.527 0.001 0.000 0.324 303 F C -0.552 175.173 175.800 -0.125 0.000 1.077 303 F CA -1.479 56.425 58.000 -0.160 0.000 0.965 303 F CB 1.989 40.684 39.000 -0.509 0.000 1.351 303 F HN 0.367 nan 8.300 nan 0.000 0.487 304 K N 1.107 121.553 120.400 0.078 0.000 2.464 304 K HA 0.539 4.859 4.320 0.001 0.000 0.253 304 K C -2.104 174.514 176.600 0.030 0.000 0.933 304 K CA -0.638 55.690 56.287 0.068 0.000 0.801 304 K CB 1.571 34.100 32.500 0.050 0.000 1.271 304 K HN 0.640 nan 8.250 nan 0.000 0.430 305 F N 4.785 124.799 119.950 0.107 0.000 2.445 305 F HA 0.196 4.723 4.527 0.001 0.000 0.359 305 F C 1.072 176.864 175.800 -0.013 0.000 1.101 305 F CA -0.157 57.871 58.000 0.046 0.000 1.177 305 F CB 0.727 39.748 39.000 0.033 0.000 1.110 305 F HN 0.445 nan 8.300 nan 0.000 0.522 306 L N 3.022 124.320 121.223 0.125 0.000 2.253 306 L HA 0.200 4.540 4.340 0.001 0.000 0.205 306 L C 0.822 177.729 176.870 0.061 0.000 1.078 306 L CA 0.520 55.400 54.840 0.066 0.000 0.805 306 L CB -0.041 42.037 42.059 0.031 0.000 0.963 306 L HN 0.387 nan 8.230 nan 0.000 0.459 307 R N -0.009 120.546 120.500 0.091 0.000 2.494 307 R HA 0.184 4.525 4.340 0.001 0.000 0.284 307 R C 1.112 177.473 176.300 0.101 0.000 1.525 307 R CA 0.092 56.234 56.100 0.070 0.000 1.460 307 R CB 1.269 31.609 30.300 0.067 0.000 1.134 307 R HN 0.167 nan 8.270 nan 0.000 0.592 308 S N 1.078 116.777 115.700 -0.002 0.000 2.359 308 S HA -0.223 4.248 4.470 0.001 0.000 0.222 308 S C 1.492 176.110 174.600 0.030 0.000 1.038 308 S CA 0.963 59.079 58.200 -0.141 0.000 1.051 308 S CB 0.028 62.836 63.200 -0.654 0.000 0.944 308 S HN 0.399 nan 8.310 nan 0.000 0.433 309 E N 2.127 122.348 120.200 0.034 0.000 2.106 309 E HA 0.049 4.399 4.350 0.001 0.000 0.192 309 E C 2.486 179.161 176.600 0.124 0.000 0.984 309 E CA 1.149 57.607 56.400 0.097 0.000 0.806 309 E CB -0.889 28.851 29.700 0.066 0.000 0.750 309 E HN 0.672 nan 8.360 nan 0.000 0.458 310 A N 1.075 123.963 122.820 0.112 0.000 1.902 310 A HA -0.138 4.183 4.320 0.001 0.000 0.217 310 A C 2.606 180.304 177.584 0.191 0.000 1.181 310 A CA 1.474 53.587 52.037 0.126 0.000 0.623 310 A CB -0.610 18.449 19.000 0.099 0.000 0.818 310 A HN 0.143 nan 8.150 nan 0.000 0.443 311 V N -0.288 119.772 119.914 0.243 0.000 2.379 311 V HA -0.189 3.931 4.120 0.001 0.000 0.245 311 V C 3.037 179.393 176.094 0.437 0.000 1.044 311 V CA 1.729 64.245 62.300 0.360 0.000 1.036 311 V CB -1.178 30.924 31.823 0.465 0.000 0.664 311 V HN 0.607 nan 8.190 nan 0.000 0.453 312 A N -0.775 122.250 122.820 0.343 0.000 1.940 312 A HA -0.298 4.023 4.320 0.001 0.000 0.219 312 A C 2.145 179.895 177.584 0.277 0.000 1.176 312 A CA 2.056 54.289 52.037 0.327 0.000 0.631 312 A CB -0.520 18.624 19.000 0.239 0.000 0.814 312 A HN 0.506 nan 8.150 nan 0.000 0.446 313 Q N -0.156 119.770 119.800 0.210 0.000 2.030 313 Q HA -0.087 4.253 4.340 0.001 0.000 0.204 313 Q C 2.046 178.136 176.000 0.149 0.000 0.986 313 Q CA 1.648 57.537 55.803 0.142 0.000 0.843 313 Q CB -0.496 28.313 28.738 0.117 0.000 0.904 313 Q HN 0.688 nan 8.270 nan 0.000 0.420 314 L N -0.831 120.537 121.223 0.242 0.000 2.079 314 L HA -0.206 4.135 4.340 0.001 0.000 0.210 314 L C 2.230 179.212 176.870 0.188 0.000 1.081 314 L CA 1.285 56.292 54.840 0.279 0.000 0.752 314 L CB -0.638 41.696 42.059 0.460 0.000 0.896 314 L HN 0.545 nan 8.230 nan 0.000 0.433 315 W N 1.065 122.331 121.300 -0.056 0.000 2.381 315 W HA -0.149 4.511 4.660 0.000 0.000 0.301 315 W C 1.975 178.322 176.519 -0.287 0.000 1.205 315 W CA 1.317 58.337 57.345 -0.541 0.000 1.285 315 W CB -0.190 29.076 29.460 -0.324 0.000 1.133 315 W HN 0.162 nan 8.180 nan 0.000 0.521 316 G N 0.528 109.198 108.800 -0.217 0.000 2.418 316 G HA2 -0.371 3.589 3.960 0.001 0.000 0.217 316 G HA3 -0.371 3.589 3.960 0.001 0.000 0.217 316 G C 1.432 176.158 174.900 -0.289 0.000 1.158 316 G CA 1.135 46.053 45.100 -0.304 0.000 0.771 316 G HN 0.422 nan 8.290 nan 0.000 0.545 317 Q N 0.058 119.760 119.800 -0.164 0.000 2.077 317 Q HA -0.222 4.118 4.340 0.001 0.000 0.206 317 Q C 2.496 178.385 176.000 -0.184 0.000 0.989 317 Q CA 2.040 57.771 55.803 -0.119 0.000 0.853 317 Q CB -0.160 28.561 28.738 -0.028 0.000 0.907 317 Q HN 0.385 nan 8.270 nan 0.000 0.418 318 K N 0.618 120.862 120.400 -0.260 0.000 2.152 318 K HA -0.165 4.155 4.320 0.001 0.000 0.206 318 K C 1.359 177.734 176.600 -0.375 0.000 1.048 318 K CA 1.546 57.658 56.287 -0.292 0.000 0.933 318 K CB 0.058 32.332 32.500 -0.377 0.000 0.721 318 K HN -0.089 nan 8.250 nan 0.000 0.447 319 K N 0.493 120.573 120.400 -0.533 0.000 2.397 319 K HA 0.196 4.517 4.320 0.001 0.000 0.202 319 K C -0.930 175.493 176.600 -0.296 0.000 1.022 319 K CA 0.043 56.050 56.287 -0.467 0.000 1.141 319 K CB 0.308 32.404 32.500 -0.674 0.000 0.857 319 K HN 0.079 nan 8.250 nan 0.000 0.514 320 K N 1.156 121.413 120.400 -0.237 0.000 3.974 320 K HA -0.226 4.094 4.320 0.001 0.000 0.280 320 K C -0.929 175.582 176.600 -0.149 0.000 0.949 320 K CA 0.529 56.722 56.287 -0.156 0.000 0.817 320 K CB -1.378 31.051 32.500 -0.119 0.000 1.535 320 K HN 0.232 nan 8.250 nan 0.000 0.444 321 N N 0.051 118.656 118.700 -0.158 0.000 2.594 321 N HA 0.118 4.858 4.740 0.001 0.000 0.280 321 N C -0.156 175.298 175.510 -0.093 0.000 1.156 321 N CA -0.387 52.587 53.050 -0.127 0.000 0.831 321 N CB 1.806 40.196 38.487 -0.162 0.000 1.379 321 N HN 0.038 nan 8.380 nan 0.000 0.536 322 S N 2.088 117.753 115.700 -0.060 0.000 2.607 322 S HA 0.133 4.604 4.470 0.001 0.000 0.224 322 S C 0.566 175.155 174.600 -0.019 0.000 0.969 322 S CA 0.340 58.520 58.200 -0.034 0.000 0.927 322 S CB -0.196 62.989 63.200 -0.025 0.000 0.772 322 S HN 0.542 nan 8.310 nan 0.000 0.533 323 N N 1.016 119.700 118.700 -0.026 0.000 2.214 323 N HA 0.153 4.894 4.740 0.001 0.000 0.214 323 N C -0.141 175.369 175.510 -0.001 0.000 1.132 323 N CA -0.072 52.971 53.050 -0.011 0.000 0.856 323 N CB 0.265 38.743 38.487 -0.014 0.000 1.020 323 N HN 0.380 nan 8.380 nan 0.000 0.509 324 M N 1.919 121.518 119.600 -0.002 0.000 2.228 324 M HA 0.088 4.569 4.480 0.001 0.000 0.351 324 M C 0.318 176.657 176.300 0.065 0.000 1.233 324 M CA 0.008 55.326 55.300 0.030 0.000 1.129 324 M CB 0.421 33.036 32.600 0.026 0.000 1.604 324 M HN 0.150 nan 8.290 nan 0.000 0.457 325 T N 2.208 116.804 114.554 0.071 0.000 2.907 325 T HA 0.346 4.696 4.350 0.001 0.000 0.290 325 T C 0.366 175.116 174.700 0.083 0.000 1.066 325 T CA -0.629 61.520 62.100 0.082 0.000 1.012 325 T CB 0.536 69.436 68.868 0.055 0.000 1.184 325 T HN 0.669 nan 8.240 nan 0.000 0.522 326 Y N 0.855 121.151 120.300 -0.006 0.000 2.224 326 Y HA -0.044 4.507 4.550 0.001 0.000 0.289 326 Y C 2.398 178.258 175.900 -0.067 0.000 1.146 326 Y CA 2.311 60.369 58.100 -0.070 0.000 1.182 326 Y CB -0.328 38.066 38.460 -0.111 0.000 0.983 326 Y HN 0.902 nan 8.280 nan 0.000 0.524 327 E N 0.728 120.836 120.200 -0.153 0.000 2.049 327 E HA -0.242 4.109 4.350 0.001 0.000 0.198 327 E C 1.981 178.443 176.600 -0.229 0.000 1.007 327 E CA 2.340 58.624 56.400 -0.193 0.000 0.809 327 E CB -0.219 29.454 29.700 -0.045 0.000 0.749 327 E HN 0.511 nan 8.360 nan 0.000 0.450 328 K N -0.171 120.151 120.400 -0.131 0.000 2.155 328 K HA -0.008 4.312 4.320 0.001 0.000 0.203 328 K C 2.320 178.858 176.600 -0.103 0.000 1.052 328 K CA 0.925 57.162 56.287 -0.083 0.000 0.948 328 K CB -0.178 32.316 32.500 -0.010 0.000 0.728 328 K HN 0.226 nan 8.250 nan 0.000 0.448 329 L N 1.307 122.442 121.223 -0.147 0.000 2.093 329 L HA -0.193 4.147 4.340 0.001 0.000 0.208 329 L C 2.391 179.064 176.870 -0.327 0.000 1.085 329 L CA 1.594 56.338 54.840 -0.159 0.000 0.755 329 L CB -0.334 41.655 42.059 -0.116 0.000 0.904 329 L HN 0.188 nan 8.230 nan 0.000 0.435 330 S N -0.535 114.831 115.700 -0.555 0.000 2.402 330 S HA -0.251 4.219 4.470 0.001 0.000 0.229 330 S C 2.082 176.510 174.600 -0.287 0.000 1.021 330 S CA 1.012 58.919 58.200 -0.490 0.000 0.974 330 S CB -0.450 62.349 63.200 -0.668 0.000 0.800 330 S HN 0.447 nan 8.310 nan 0.000 0.484 331 R N 2.264 122.616 120.500 -0.246 0.000 2.081 331 R HA 0.163 4.504 4.340 0.001 0.000 0.235 331 R C 2.325 178.503 176.300 -0.204 0.000 1.131 331 R CA 1.619 57.590 56.100 -0.215 0.000 0.960 331 R CB -1.254 28.971 30.300 -0.126 0.000 0.856 331 R HN 0.492 nan 8.270 nan 0.000 0.436 332 A N -0.004 122.736 122.820 -0.134 0.000 2.015 332 A HA -0.078 4.242 4.320 0.001 0.000 0.219 332 A C 1.984 179.300 177.584 -0.446 0.000 1.163 332 A CA 1.396 53.344 52.037 -0.147 0.000 0.646 332 A CB -0.344 18.587 19.000 -0.115 0.000 0.806 332 A HN 0.272 nan 8.150 nan 0.000 0.448 333 M N -0.541 118.841 119.600 -0.363 0.000 2.156 333 M HA -0.048 4.433 4.480 0.001 0.000 0.264 333 M C 2.113 178.130 176.300 -0.473 0.000 1.067 333 M CA 1.281 56.388 55.300 -0.322 0.000 1.131 333 M CB -1.116 31.306 32.600 -0.297 0.000 1.368 333 M HN 0.402 nan 8.290 nan 0.000 0.416 334 R N -0.989 119.217 120.500 -0.491 0.000 2.152 334 R HA -0.158 4.182 4.340 0.001 0.000 0.232 334 R C 1.940 177.863 176.300 -0.629 0.000 1.117 334 R CA 1.117 56.791 56.100 -0.709 0.000 0.981 334 R CB -0.379 29.693 30.300 -0.380 0.000 0.870 334 R HN 0.319 nan 8.270 nan 0.000 0.451 335 Y N -0.882 119.164 120.300 -0.423 0.000 2.497 335 Y HA -0.168 4.382 4.550 0.001 0.000 0.292 335 Y C 1.435 177.202 175.900 -0.222 0.000 1.137 335 Y CA 0.804 58.725 58.100 -0.297 0.000 1.285 335 Y CB -0.126 38.147 38.460 -0.311 0.000 0.991 335 Y HN 0.044 nan 8.280 nan 0.000 0.556 336 Y N -2.470 117.757 120.300 -0.121 0.000 2.561 336 Y HA -0.159 4.392 4.550 0.001 0.000 0.291 336 Y C 1.624 177.528 175.900 0.007 0.000 1.141 336 Y CA -0.106 57.947 58.100 -0.078 0.000 1.303 336 Y CB -0.919 37.483 38.460 -0.097 0.000 1.015 336 Y HN 0.143 nan 8.280 nan 0.000 0.547 337 Y N -0.082 120.326 120.300 0.180 0.000 2.163 337 Y HA -0.152 4.399 4.550 0.000 0.000 0.288 337 Y C 2.428 178.376 175.900 0.082 0.000 1.136 337 Y CA 0.718 58.878 58.100 0.101 0.000 1.147 337 Y CB -0.911 37.582 38.460 0.056 0.000 0.987 337 Y HN -0.060 nan 8.280 nan 0.000 0.509 338 K N 0.646 121.191 120.400 0.242 0.000 2.063 338 K HA -0.142 4.179 4.320 0.001 0.000 0.208 338 K C 1.946 178.626 176.600 0.134 0.000 1.048 338 K CA 1.453 57.836 56.287 0.161 0.000 0.928 338 K CB -0.117 32.470 32.500 0.145 0.000 0.713 338 K HN 0.160 nan 8.250 nan 0.000 0.442 339 R N 0.421 121.011 120.500 0.149 0.000 2.307 339 R HA 0.042 4.382 4.340 0.001 0.000 0.199 339 R C -0.201 176.147 176.300 0.079 0.000 1.000 339 R CA 0.601 56.768 56.100 0.113 0.000 1.023 339 R CB 0.027 30.411 30.300 0.139 0.000 0.908 339 R HN 0.268 nan 8.270 nan 0.000 0.473 340 E N -0.437 119.828 120.200 0.108 0.000 2.637 340 E HA -0.257 4.093 4.350 0.001 0.000 0.265 340 E C 0.445 177.049 176.600 0.006 0.000 1.073 340 E CA 0.450 56.896 56.400 0.076 0.000 0.778 340 E CB -1.445 28.285 29.700 0.052 0.000 1.362 340 E HN 0.478 nan 8.360 nan 0.000 0.413 341 I N -0.167 120.378 120.570 -0.041 0.000 3.030 341 I HA 0.034 4.204 4.170 0.001 0.000 0.270 341 I C 0.936 176.957 176.117 -0.160 0.000 1.211 341 I CA 0.766 61.891 61.300 -0.292 0.000 1.479 341 I CB 0.359 37.984 38.000 -0.625 0.000 1.105 341 I HN 0.045 nan 8.210 nan 0.000 0.447 342 L N 0.045 121.301 121.223 0.055 0.000 2.409 342 L HA 0.425 4.765 4.340 0.001 0.000 0.262 342 L C -0.832 176.198 176.870 0.267 0.000 0.992 342 L CA -0.692 54.250 54.840 0.169 0.000 0.817 342 L CB 2.473 44.709 42.059 0.295 0.000 1.350 342 L HN -0.098 nan 8.230 nan 0.000 0.411 343 E N 1.873 122.153 120.200 0.134 0.000 2.145 343 E HA 0.303 4.653 4.350 0.001 0.000 0.270 343 E C -0.782 175.737 176.600 -0.134 0.000 0.906 343 E CA -0.770 55.632 56.400 0.003 0.000 0.761 343 E CB 2.409 32.094 29.700 -0.025 0.000 1.116 343 E HN 0.333 nan 8.360 nan 0.000 0.408 344 R N 2.483 122.683 120.500 -0.499 0.000 2.570 344 R HA 0.111 4.451 4.340 0.001 0.000 0.277 344 R C -0.938 175.144 176.300 -0.363 0.000 1.039 344 R CA 0.015 55.678 56.100 -0.727 0.000 1.065 344 R CB 0.480 30.088 30.300 -1.152 0.000 0.964 344 R HN 0.226 nan 8.270 nan 0.000 0.428 345 V N 5.315 125.042 119.914 -0.312 0.000 2.409 345 V HA 0.174 4.294 4.120 0.001 0.000 0.291 345 V C -0.911 175.047 176.094 -0.228 0.000 1.020 345 V CA -0.848 61.307 62.300 -0.242 0.000 0.848 345 V CB 1.594 33.268 31.823 -0.249 0.000 0.990 345 V HN 0.881 nan 8.190 nan 0.000 0.430 346 D N 3.015 123.311 120.400 -0.174 0.000 2.193 346 D HA 0.565 5.205 4.640 0.001 0.000 0.249 346 D C 1.125 177.359 176.300 -0.111 0.000 1.034 346 D CA 0.067 53.983 54.000 -0.141 0.000 0.902 346 D CB 1.387 42.116 40.800 -0.119 0.000 1.182 346 D HN 0.850 nan 8.370 nan 0.000 0.436 347 G N 1.054 109.797 108.800 -0.096 0.000 2.153 347 G HA2 -0.271 3.689 3.960 0.001 0.000 0.252 347 G HA3 -0.271 3.689 3.960 0.001 0.000 0.252 347 G C -0.172 174.683 174.900 -0.076 0.000 0.994 347 G CA -0.257 44.799 45.100 -0.074 0.000 0.698 347 G HN 0.491 nan 8.290 nan 0.000 0.521 348 R N 0.206 120.645 120.500 -0.101 0.000 2.607 348 R HA 0.258 4.598 4.340 0.001 0.000 0.278 348 R C 0.452 176.684 176.300 -0.112 0.000 1.637 348 R CA -0.782 55.259 56.100 -0.098 0.000 1.325 348 R CB 0.641 30.873 30.300 -0.112 0.000 1.211 348 R HN 0.390 nan 8.270 nan 0.000 0.565 349 R N 1.901 122.356 120.500 -0.074 0.000 2.566 349 R HA -0.031 4.309 4.340 0.001 0.000 0.273 349 R C 0.928 177.203 176.300 -0.040 0.000 0.981 349 R CA 0.315 56.380 56.100 -0.057 0.000 1.091 349 R CB 0.240 30.520 30.300 -0.034 0.000 0.924 349 R HN 0.538 nan 8.270 nan 0.000 0.411 350 L N -0.160 121.060 121.223 -0.005 0.000 4.625 350 L HA -0.255 4.085 4.340 0.001 0.000 0.428 350 L C -0.484 176.501 176.870 0.192 0.000 1.129 350 L CA 0.259 55.196 54.840 0.163 0.000 0.978 350 L CB -1.535 40.590 42.059 0.110 0.000 2.043 350 L HN 0.363 nan 8.230 nan 0.000 0.847 351 V N 0.035 119.882 119.914 -0.111 0.000 2.370 351 V HA 0.503 4.624 4.120 0.001 0.000 0.279 351 V C 0.016 175.820 176.094 -0.484 0.000 1.029 351 V CA -0.242 61.944 62.300 -0.190 0.000 0.870 351 V CB 1.328 33.050 31.823 -0.169 0.000 0.984 351 V HN 0.074 nan 8.190 nan 0.000 0.451 352 Y N 2.725 122.674 120.300 -0.585 0.000 2.686 352 Y HA 0.718 5.268 4.550 0.000 0.000 0.330 352 Y C 0.111 175.369 175.900 -1.069 0.000 1.082 352 Y CA -1.207 56.443 58.100 -0.751 0.000 1.158 352 Y CB 1.831 39.821 38.460 -0.784 0.000 1.333 352 Y HN 0.452 nan 8.280 nan 0.000 0.519 353 K N 0.875 120.937 120.400 -0.563 0.000 2.565 353 K HA 0.395 4.716 4.320 0.001 0.000 0.251 353 K C -1.928 174.545 176.600 -0.213 0.000 0.956 353 K CA -0.538 55.514 56.287 -0.392 0.000 0.809 353 K CB 0.909 33.294 32.500 -0.192 0.000 1.267 353 K HN 0.443 nan 8.250 nan 0.000 0.438 354 F N 1.668 121.564 119.950 -0.091 0.000 2.572 354 F HA 0.224 4.752 4.527 0.001 0.000 0.370 354 F C 1.435 177.172 175.800 -0.104 0.000 1.103 354 F CA 1.121 59.001 58.000 -0.199 0.000 1.286 354 F CB 0.775 39.321 39.000 -0.756 0.000 1.105 354 F HN 0.603 nan 8.300 nan 0.000 0.583 355 G N 2.101 110.991 108.800 0.150 0.000 2.488 355 G HA2 0.325 4.286 3.960 0.001 0.000 0.318 355 G HA3 0.325 4.286 3.960 0.001 0.000 0.318 355 G C 0.483 175.459 174.900 0.126 0.000 1.188 355 G CA -0.783 44.380 45.100 0.106 0.000 0.944 355 G HN 0.734 nan 8.290 nan 0.000 0.495 356 K N -0.626 119.831 120.400 0.096 0.000 2.360 356 K HA -0.070 4.250 4.320 0.001 0.000 0.201 356 K C 0.966 177.588 176.600 0.036 0.000 1.046 356 K CA 1.221 57.558 56.287 0.084 0.000 0.940 356 K CB 0.042 32.575 32.500 0.055 0.000 0.748 356 K HN 0.268 nan 8.250 nan 0.000 0.465 357 N N 1.231 119.921 118.700 -0.018 0.000 2.353 357 N HA -0.018 4.722 4.740 0.001 0.000 0.185 357 N C 0.030 175.420 175.510 -0.200 0.000 1.098 357 N CA 0.508 53.511 53.050 -0.078 0.000 0.872 357 N CB 0.452 38.886 38.487 -0.089 0.000 0.970 357 N HN 0.396 nan 8.380 nan 0.000 0.467 358 S N -0.170 115.390 115.700 -0.232 0.000 2.693 358 S HA 0.687 5.157 4.470 0.001 0.000 0.276 358 S C 0.340 174.926 174.600 -0.023 0.000 1.192 358 S CA -0.590 57.313 58.200 -0.494 0.000 0.994 358 S CB 2.145 65.053 63.200 -0.486 0.000 1.012 358 S HN 0.178 nan 8.310 nan 0.000 0.550 359 S N -1.352 114.438 115.700 0.151 0.000 2.625 359 S HA 0.744 5.214 4.470 0.001 0.000 0.271 359 S C 0.401 175.132 174.600 0.219 0.000 1.161 359 S CA -0.342 57.958 58.200 0.166 0.000 0.820 359 S CB 0.667 63.942 63.200 0.125 0.000 1.137 359 S HN 2.496 nan 8.310 nan 0.000 0.470 360 G N 0.614 109.396 108.800 -0.030 0.000 2.198 360 G HA2 -0.189 3.771 3.960 0.001 0.000 0.257 360 G HA3 -0.189 3.771 3.960 0.001 0.000 0.257 360 G C 0.357 175.252 174.900 -0.007 0.000 1.042 360 G CA 0.640 45.721 45.100 -0.032 0.000 0.791 360 G HN 1.575 nan 8.290 nan 0.000 0.502 361 W N -0.776 120.443 121.300 -0.135 0.000 2.534 361 W HA 0.443 5.104 4.660 0.000 0.000 0.339 361 W C 0.247 176.683 176.519 -0.138 0.000 0.961 361 W CA -0.459 56.815 57.345 -0.119 0.000 1.545 361 W CB 0.063 29.381 29.460 -0.237 0.000 1.104 361 W HN 0.172 nan 8.180 nan 0.000 0.538 362 K N 2.088 122.065 120.400 -0.705 0.000 2.168 362 K HA 0.090 4.410 4.320 0.001 0.000 0.258 362 K C 0.858 177.285 176.600 -0.288 0.000 1.010 362 K CA -0.157 55.759 56.287 -0.618 0.000 0.929 362 K CB 1.325 33.369 32.500 -0.760 0.000 0.998 362 K HN -0.108 nan 8.250 nan 0.000 0.479 363 E N 1.379 121.452 120.200 -0.212 0.000 2.396 363 E HA -0.198 4.153 4.350 0.001 0.000 0.200 363 E C 0.006 176.536 176.600 -0.117 0.000 1.023 363 E CA 1.110 57.428 56.400 -0.136 0.000 0.857 363 E CB 0.104 29.743 29.700 -0.102 0.000 0.775 363 E HN 0.441 nan 8.360 nan 0.000 0.525 364 E N -0.278 119.833 120.200 -0.148 0.000 3.029 364 E HA 0.051 4.401 4.350 0.001 0.000 0.196 364 E C 0.229 176.740 176.600 -0.149 0.000 0.973 364 E CA 0.015 56.342 56.400 -0.121 0.000 1.242 364 E CB 0.702 30.343 29.700 -0.099 0.000 1.056 364 E HN 0.113 nan 8.360 nan 0.000 0.469 365 E N 0.277 120.362 120.200 -0.191 0.000 2.641 365 E HA 0.107 4.457 4.350 0.001 0.000 0.224 365 E C 0.034 176.546 176.600 -0.146 0.000 0.951 365 E CA 0.120 56.398 56.400 -0.204 0.000 1.102 365 E CB 1.023 30.514 29.700 -0.348 0.000 1.091 365 E HN -0.081 nan 8.360 nan 0.000 0.507 366 V N 0.000 119.846 119.914 -0.114 0.000 2.409 366 V HA 0.000 4.120 4.120 0.001 0.000 0.244 366 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 366 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 366 V HN 0.000 nan 8.190 nan 0.000 0.556