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 2p5p_1_A DATA FIRST_RESID 300 DATA SEQUENCE TTYGVcSKAF KFLGTPADTG HGTVVLELQY TGTDGPcKVP ISSVASLNDL DATA SEQUENCE TPVGRLVTVN PFVSVATANA KVLIELEPPF GDSYIVVGRG EQQINHHWHK DATA SEQUENCE S 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 300 T HA 0.000 nan 4.350 nan 0.000 0.228 300 T C 0.000 174.555 174.700 -0.241 0.000 1.109 300 T CA 0.000 62.013 62.100 -0.146 0.000 1.349 300 T CB 0.000 68.785 68.868 -0.139 0.000 0.612 301 T N 2.736 117.162 114.554 -0.213 0.000 2.815 301 T HA 0.548 4.899 4.350 0.002 0.000 0.289 301 T C -0.236 174.389 174.700 -0.125 0.000 1.000 301 T CA -0.326 61.600 62.100 -0.290 0.000 0.958 301 T CB 0.393 68.996 68.868 -0.441 0.000 0.944 301 T HN 0.474 nan 8.240 nan 0.000 0.442 302 Y N 1.485 121.707 120.300 -0.129 0.000 2.695 302 Y HA 0.284 4.835 4.550 0.001 0.000 0.485 302 Y C 1.915 177.771 175.900 -0.074 0.000 1.363 302 Y CA -0.362 57.691 58.100 -0.079 0.000 2.129 302 Y CB 0.135 38.558 38.460 -0.062 0.000 1.790 302 Y HN 0.740 nan 8.280 nan 0.000 0.690 303 G N -0.231 108.657 108.800 0.147 0.000 3.311 303 G HA2 0.290 4.251 3.960 0.002 0.000 0.169 303 G HA3 0.290 4.251 3.960 0.002 0.000 0.169 303 G C -0.604 174.322 174.900 0.044 0.000 1.852 303 G CA -0.295 44.841 45.100 0.061 0.000 1.010 303 G HN 0.287 nan 8.290 nan 0.000 0.530 304 V N -0.308 119.630 119.914 0.039 0.000 2.837 304 V HA 0.299 4.420 4.120 0.002 0.000 0.310 304 V C 0.074 176.198 176.094 0.050 0.000 1.059 304 V CA -0.878 61.449 62.300 0.044 0.000 1.004 304 V CB 1.504 33.358 31.823 0.051 0.000 1.045 304 V HN 0.627 nan 8.190 nan 0.000 0.465 305 c N 2.575 121.204 118.600 0.048 0.000 2.627 305 c HA 0.203 4.774 4.570 0.002 0.000 0.404 305 c C 1.776 175.951 174.090 0.143 0.000 1.340 305 c CA -0.076 56.279 56.329 0.044 0.000 1.758 305 c CB -0.477 41.880 42.510 -0.256 0.000 2.501 305 c HN 1.042 nan 8.230 nan 0.000 0.588 306 S N 1.283 117.073 115.700 0.150 0.000 2.593 306 S HA 0.060 4.531 4.470 0.002 0.000 0.217 306 S C 0.353 175.001 174.600 0.080 0.000 0.966 306 S CA 0.199 58.455 58.200 0.094 0.000 0.914 306 S CB -0.048 63.178 63.200 0.043 0.000 0.776 306 S HN 0.739 nan 8.310 nan 0.000 0.523 307 K N 1.522 122.002 120.400 0.134 0.000 2.238 307 K HA 0.772 5.093 4.320 0.002 0.000 0.239 307 K C -0.138 176.444 176.600 -0.030 0.000 0.987 307 K CA -0.760 55.492 56.287 -0.058 0.000 0.857 307 K CB 1.161 33.411 32.500 -0.417 0.000 1.154 307 K HN 0.134 nan 8.250 nan 0.000 0.439 308 A N 1.210 123.963 122.820 -0.111 0.000 2.332 308 A HA 0.597 4.918 4.320 0.002 0.000 0.258 308 A C -0.757 176.755 177.584 -0.120 0.000 1.087 308 A CA -0.063 51.962 52.037 -0.020 0.000 0.802 308 A CB -0.117 18.873 19.000 -0.017 0.000 1.042 308 A HN 0.455 nan 8.150 nan 0.000 0.489 309 F N -0.046 119.924 119.950 0.033 0.000 2.556 309 F HA 0.608 5.137 4.527 0.002 0.000 0.327 309 F C 0.484 176.205 175.800 -0.132 0.000 1.059 309 F CA -0.576 57.435 58.000 0.019 0.000 0.953 309 F CB 1.964 40.967 39.000 0.005 0.000 1.227 309 F HN 0.577 nan 8.300 nan 0.000 0.478 310 K N 0.917 121.374 120.400 0.095 0.000 2.259 310 K HA 0.539 4.860 4.320 0.002 0.000 0.249 310 K C -1.627 174.977 176.600 0.007 0.000 0.942 310 K CA -0.625 55.657 56.287 -0.008 0.000 0.816 310 K CB 1.001 33.529 32.500 0.046 0.000 1.155 310 K HN 0.395 nan 8.250 nan 0.000 0.428 311 F N 3.986 124.017 119.950 0.135 0.000 2.445 311 F HA 0.256 4.784 4.527 0.001 0.000 0.359 311 F C 0.083 175.948 175.800 0.109 0.000 1.101 311 F CA -0.418 57.661 58.000 0.131 0.000 1.177 311 F CB 0.508 39.613 39.000 0.175 0.000 1.110 311 F HN 0.156 nan 8.300 nan 0.000 0.522 312 L N 3.689 125.085 121.223 0.288 0.000 2.295 312 L HA 0.680 5.021 4.340 0.002 0.000 0.285 312 L C 0.730 177.693 176.870 0.155 0.000 1.035 312 L CA -0.729 54.219 54.840 0.181 0.000 0.806 312 L CB 0.919 43.056 42.059 0.131 0.000 1.214 312 L HN 0.833 nan 8.230 nan 0.000 0.426 313 G N 2.124 111.000 108.800 0.126 0.000 2.806 313 G HA2 -0.246 3.715 3.960 0.002 0.000 0.236 313 G HA3 -0.246 3.715 3.960 0.002 0.000 0.236 313 G C -0.222 174.744 174.900 0.110 0.000 1.387 313 G CA -0.185 44.974 45.100 0.098 0.000 0.884 313 G HN 0.673 nan 8.290 nan 0.000 0.560 314 T N 1.280 115.885 114.554 0.085 0.000 2.867 314 T HA 0.624 4.975 4.350 0.002 0.000 0.282 314 T C -2.166 172.534 174.700 -0.000 0.000 1.000 314 T CA -0.878 61.275 62.100 0.088 0.000 1.042 314 T CB 0.938 69.883 68.868 0.130 0.000 0.973 314 T HN 0.539 nan 8.240 nan 0.000 0.465 315 P HA 0.169 nan 4.420 nan 0.000 0.257 315 P C -1.214 175.987 177.300 -0.164 0.000 1.162 315 P CA 0.010 62.934 63.100 -0.292 0.000 0.762 315 P CB 0.127 31.466 31.700 -0.601 0.000 0.753 316 A N 3.147 125.861 122.820 -0.176 0.000 2.366 316 A HA 0.259 4.580 4.320 0.002 0.000 0.272 316 A C 0.147 177.654 177.584 -0.128 0.000 1.135 316 A CA -0.323 51.663 52.037 -0.084 0.000 0.804 316 A CB 0.073 19.030 19.000 -0.071 0.000 1.064 316 A HN 0.466 nan 8.150 nan 0.000 0.499 317 D N 2.463 122.893 120.400 0.050 0.000 2.339 317 D HA 0.239 4.880 4.640 0.002 0.000 0.241 317 D C 1.148 177.457 176.300 0.014 0.000 1.183 317 D CA 0.140 54.197 54.000 0.096 0.000 0.859 317 D CB 0.752 41.737 40.800 0.309 0.000 1.067 317 D HN 0.387 nan 8.370 nan 0.000 0.484 318 T N 2.371 116.881 114.554 -0.073 0.000 2.881 318 T HA 0.092 4.443 4.350 0.002 0.000 0.270 318 T C 1.480 176.201 174.700 0.034 0.000 1.068 318 T CA 1.152 63.197 62.100 -0.092 0.000 1.131 318 T CB -0.149 68.529 68.868 -0.316 0.000 0.871 318 T HN 0.740 nan 8.240 nan 0.000 0.479 319 G N -0.171 108.676 108.800 0.079 0.000 2.376 319 G HA2 -0.239 3.722 3.960 0.002 0.000 0.208 319 G HA3 -0.239 3.722 3.960 0.002 0.000 0.208 319 G C 0.688 175.696 174.900 0.181 0.000 1.032 319 G CA 0.264 45.439 45.100 0.126 0.000 0.641 319 G HN 0.578 nan 8.290 nan 0.000 0.503 320 H N 0.248 119.314 119.070 -0.006 0.000 2.524 320 H HA 0.291 4.848 4.556 0.001 0.000 0.301 320 H C 2.257 177.577 175.328 -0.015 0.000 1.033 320 H CA 1.028 57.069 56.048 -0.011 0.000 1.179 320 H CB 0.058 29.802 29.762 -0.031 0.000 1.446 320 H HN 0.818 nan 8.280 nan 0.000 0.617 321 G N 0.175 109.045 108.800 0.117 0.000 5.068 321 G HA2 0.051 4.012 3.960 0.002 0.000 0.218 321 G HA3 0.051 4.012 3.960 0.002 0.000 0.218 321 G C 0.034 174.877 174.900 -0.096 0.000 0.891 321 G CA 0.300 45.389 45.100 -0.018 0.000 0.776 321 G HN 0.577 nan 8.290 nan 0.000 0.284 322 T N -1.667 112.807 114.554 -0.134 0.000 2.870 322 T HA 0.825 5.176 4.350 0.002 0.000 0.277 322 T C -0.233 174.268 174.700 -0.330 0.000 1.000 322 T CA -0.448 61.502 62.100 -0.251 0.000 0.982 322 T CB 1.988 70.681 68.868 -0.291 0.000 1.249 322 T HN 1.177 nan 8.240 nan 0.000 0.589 323 V N -1.751 117.894 119.914 -0.449 0.000 2.932 323 V HA 0.793 4.914 4.120 0.002 0.000 0.307 323 V C -0.958 174.886 176.094 -0.418 0.000 1.147 323 V CA -1.106 60.847 62.300 -0.577 0.000 0.951 323 V CB 1.422 32.580 31.823 -1.108 0.000 1.031 323 V HN 0.922 nan 8.190 nan 0.000 0.426 324 V N 4.564 124.282 119.914 -0.327 0.000 2.483 324 V HA 0.595 4.716 4.120 0.002 0.000 0.295 324 V C -0.068 175.903 176.094 -0.205 0.000 1.035 324 V CA -0.568 61.597 62.300 -0.224 0.000 0.896 324 V CB 1.377 33.107 31.823 -0.155 0.000 0.986 324 V HN 0.821 nan 8.190 nan 0.000 0.447 325 L N 3.386 124.519 121.223 -0.151 0.000 2.322 325 L HA 0.589 4.930 4.340 0.002 0.000 0.281 325 L C 0.090 176.950 176.870 -0.017 0.000 1.014 325 L CA -0.399 54.390 54.840 -0.084 0.000 0.815 325 L CB 1.956 43.978 42.059 -0.061 0.000 1.247 325 L HN 0.631 nan 8.230 nan 0.000 0.421 326 E N 4.451 124.673 120.200 0.038 0.000 2.028 326 E HA 0.416 4.767 4.350 0.002 0.000 0.266 326 E C -1.203 175.468 176.600 0.119 0.000 0.962 326 E CA -0.346 56.092 56.400 0.063 0.000 0.784 326 E CB 0.991 30.729 29.700 0.063 0.000 1.114 326 E HN 0.444 nan 8.360 nan 0.000 0.414 327 L N 2.950 124.234 121.223 0.102 0.000 2.307 327 L HA 0.394 4.735 4.340 0.002 0.000 0.284 327 L C 0.026 177.013 176.870 0.195 0.000 1.023 327 L CA -0.581 54.343 54.840 0.140 0.000 0.810 327 L CB 1.754 43.845 42.059 0.054 0.000 1.231 327 L HN 0.349 nan 8.230 nan 0.000 0.423 328 Q N 1.979 121.913 119.800 0.224 0.000 2.282 328 Q HA 0.299 4.640 4.340 0.002 0.000 0.260 328 Q C -1.742 174.443 176.000 0.310 0.000 0.964 328 Q CA -0.723 55.207 55.803 0.212 0.000 0.880 328 Q CB 2.085 30.899 28.738 0.125 0.000 1.286 328 Q HN 0.487 nan 8.270 nan 0.000 0.445 329 Y N 2.274 122.622 120.300 0.081 0.000 2.328 329 Y HA 0.163 4.714 4.550 0.002 0.000 0.337 329 Y C 0.892 176.676 175.900 -0.193 0.000 1.008 329 Y CA -0.329 57.661 58.100 -0.183 0.000 1.129 329 Y CB 1.490 39.819 38.460 -0.219 0.000 1.185 329 Y HN 0.761 nan 8.280 nan 0.000 0.476 330 T N 0.910 115.096 114.554 -0.613 0.000 3.085 330 T HA 0.218 4.569 4.350 0.002 0.000 0.263 330 T C 0.900 175.143 174.700 -0.762 0.000 1.127 330 T CA 0.450 62.237 62.100 -0.523 0.000 1.103 330 T CB -0.459 68.193 68.868 -0.360 0.000 0.921 330 T HN 0.710 nan 8.240 nan 0.000 0.510 331 G N 0.640 108.441 108.800 -1.665 0.000 2.562 331 G HA2 0.445 4.406 3.960 0.002 0.000 0.275 331 G HA3 0.445 4.406 3.960 0.002 0.000 0.275 331 G C 0.648 175.235 174.900 -0.521 0.000 1.196 331 G CA 0.074 44.401 45.100 -1.288 0.000 0.908 331 G HN 0.379 nan 8.290 nan 0.000 0.524 332 T N -3.352 111.086 114.554 -0.194 0.000 3.087 332 T HA 0.081 4.432 4.350 0.002 0.000 0.283 332 T C 1.099 175.835 174.700 0.060 0.000 0.956 332 T CA 0.750 62.829 62.100 -0.034 0.000 0.894 332 T CB 0.274 69.110 68.868 -0.054 0.000 1.160 332 T HN 0.489 nan 8.240 nan 0.000 0.532 333 D N 2.084 122.545 120.400 0.102 0.000 2.348 333 D HA 0.168 4.809 4.640 0.002 0.000 0.216 333 D C 1.312 177.732 176.300 0.201 0.000 0.970 333 D CA 0.152 54.239 54.000 0.145 0.000 0.889 333 D CB -0.595 40.275 40.800 0.117 0.000 0.912 333 D HN 0.567 nan 8.370 nan 0.000 0.524 334 G N 0.476 109.393 108.800 0.195 0.000 2.664 334 G HA2 0.301 4.262 3.960 0.002 0.000 0.242 334 G HA3 0.301 4.262 3.960 0.002 0.000 0.242 334 G C -2.358 172.551 174.900 0.015 0.000 1.225 334 G CA -1.135 44.020 45.100 0.091 0.000 0.849 334 G HN 0.026 nan 8.290 nan 0.000 0.581 335 P HA 0.183 nan 4.420 nan 0.000 0.262 335 P C 0.180 177.389 177.300 -0.151 0.000 1.182 335 P CA 0.099 63.091 63.100 -0.180 0.000 0.761 335 P CB 0.218 31.744 31.700 -0.289 0.000 0.795 336 c N 1.187 119.674 118.600 -0.188 0.000 3.332 336 c HA 0.589 5.160 4.570 0.002 0.000 0.329 336 c C -1.074 172.918 174.090 -0.162 0.000 1.434 336 c CA -1.190 55.064 56.329 -0.125 0.000 1.314 336 c CB 1.537 44.025 42.510 -0.037 0.000 1.664 336 c HN 0.370 nan 8.230 nan 0.000 0.457 337 K N 0.996 121.365 120.400 -0.052 0.000 2.159 337 K HA 0.615 4.936 4.320 0.002 0.000 0.266 337 K C -0.929 175.699 176.600 0.048 0.000 0.975 337 K CA -0.436 55.882 56.287 0.052 0.000 0.865 337 K CB 1.958 34.517 32.500 0.100 0.000 1.087 337 K HN 0.548 nan 8.250 nan 0.000 0.446 338 V N 5.048 124.986 119.914 0.039 0.000 2.427 338 V HA 0.098 4.219 4.120 0.002 0.000 0.268 338 V C -1.809 174.239 176.094 -0.077 0.000 1.046 338 V CA -1.412 60.848 62.300 -0.068 0.000 0.970 338 V CB 0.481 32.151 31.823 -0.256 0.000 1.001 338 V HN 0.670 nan 8.190 nan 0.000 0.476 339 P HA 0.353 nan 4.420 nan 0.000 0.247 339 P C -0.563 176.696 177.300 -0.068 0.000 1.756 339 P CA 0.239 63.332 63.100 -0.012 0.000 1.117 339 P CB 0.747 32.480 31.700 0.054 0.000 1.869 340 I N 0.755 121.270 120.570 -0.091 0.000 2.730 340 I HA 0.645 4.816 4.170 0.002 0.000 0.298 340 I C -1.221 174.866 176.117 -0.050 0.000 1.089 340 I CA -0.701 60.543 61.300 -0.094 0.000 1.041 340 I CB 2.437 40.339 38.000 -0.162 0.000 1.235 340 I HN 0.161 nan 8.210 nan 0.000 0.423 341 S N 3.405 119.090 115.700 -0.024 0.000 2.558 341 S HA 0.306 4.777 4.470 0.002 0.000 0.277 341 S C -1.295 173.307 174.600 0.003 0.000 1.143 341 S CA -0.488 57.703 58.200 -0.015 0.000 0.865 341 S CB 1.626 64.827 63.200 0.001 0.000 1.102 341 S HN 0.703 nan 8.310 nan 0.000 0.454 342 S N 3.284 118.976 115.700 -0.013 0.000 2.409 342 S HA 0.574 5.045 4.470 0.002 0.000 0.308 342 S C -0.001 174.614 174.600 0.026 0.000 1.080 342 S CA -0.248 57.949 58.200 -0.006 0.000 1.081 342 S CB -0.872 62.296 63.200 -0.054 0.000 1.009 342 S HN 1.260 nan 8.310 nan 0.000 0.502 343 V N 2.934 122.890 119.914 0.070 0.000 2.975 343 V HA 0.897 5.018 4.120 0.002 0.000 0.318 343 V C 1.295 177.456 176.094 0.112 0.000 1.077 343 V CA -0.247 62.106 62.300 0.088 0.000 1.000 343 V CB 0.597 32.485 31.823 0.108 0.000 1.066 343 V HN 0.794 nan 8.190 nan 0.000 0.452 344 A N 2.358 125.239 122.820 0.102 0.000 1.828 344 A HA 0.171 4.492 4.320 0.002 0.000 0.215 344 A C 1.367 179.064 177.584 0.188 0.000 1.203 344 A CA 1.832 53.930 52.037 0.102 0.000 0.614 344 A CB -0.675 18.378 19.000 0.088 0.000 0.844 344 A HN 0.987 nan 8.150 nan 0.000 0.445 345 S N -2.409 113.437 115.700 0.244 0.000 2.595 345 S HA 0.500 4.971 4.470 0.002 0.000 0.281 345 S C 0.781 175.532 174.600 0.251 0.000 1.117 345 S CA -0.555 57.891 58.200 0.409 0.000 0.873 345 S CB 1.488 64.879 63.200 0.318 0.000 1.108 345 S HN 0.351 nan 8.310 nan 0.000 0.477 346 L N 1.963 123.276 121.223 0.149 0.000 2.283 346 L HA -0.235 4.106 4.340 0.002 0.000 0.217 346 L C 2.165 179.049 176.870 0.023 0.000 1.104 346 L CA 1.298 56.121 54.840 -0.028 0.000 0.772 346 L CB -0.869 41.070 42.059 -0.200 0.000 0.899 346 L HN 0.668 nan 8.230 nan 0.000 0.439 347 N N -0.711 118.024 118.700 0.059 0.000 2.424 347 N HA -0.080 4.661 4.740 0.002 0.000 0.178 347 N C 0.156 175.698 175.510 0.052 0.000 1.060 347 N CA 0.558 53.637 53.050 0.048 0.000 0.901 347 N CB -0.050 38.468 38.487 0.052 0.000 0.979 347 N HN 0.391 nan 8.380 nan 0.000 0.451 348 D N 0.174 120.615 120.400 0.069 0.000 2.542 348 D HA 0.187 4.828 4.640 0.002 0.000 0.252 348 D C 0.211 176.551 176.300 0.067 0.000 1.222 348 D CA -0.639 53.398 54.000 0.061 0.000 0.895 348 D CB 1.037 41.874 40.800 0.062 0.000 1.207 348 D HN -0.231 nan 8.370 nan 0.000 0.558 349 L N 2.986 124.241 121.223 0.052 0.000 2.627 349 L HA 0.174 4.515 4.340 0.002 0.000 0.232 349 L C 0.533 177.429 176.870 0.044 0.000 1.150 349 L CA 0.439 55.310 54.840 0.051 0.000 0.917 349 L CB -1.266 40.818 42.059 0.041 0.000 1.104 349 L HN 0.507 nan 8.230 nan 0.000 0.445 350 T N 2.980 117.560 114.554 0.043 0.000 2.761 350 T HA 0.112 4.463 4.350 0.002 0.000 0.287 350 T C -2.121 172.601 174.700 0.036 0.000 0.931 350 T CA -0.801 61.320 62.100 0.036 0.000 1.164 350 T CB 0.298 69.187 68.868 0.035 0.000 0.876 350 T HN 0.043 nan 8.240 nan 0.000 0.534 351 P HA 0.021 nan 4.420 nan 0.000 0.261 351 P C 0.644 177.956 177.300 0.021 0.000 1.173 351 P CA 0.068 63.181 63.100 0.021 0.000 0.760 351 P CB 0.401 32.108 31.700 0.011 0.000 0.783 352 V N 0.687 120.613 119.914 0.020 0.000 3.382 352 V HA 0.546 4.667 4.120 0.002 0.000 0.296 352 V C 0.443 176.539 176.094 0.004 0.000 1.529 352 V CA 0.596 62.908 62.300 0.020 0.000 1.048 352 V CB 0.393 32.236 31.823 0.033 0.000 0.878 352 V HN 0.534 nan 8.190 nan 0.000 0.442 353 G N 0.216 109.008 108.800 -0.013 0.000 2.816 353 G HA2 0.816 4.777 3.960 0.002 0.000 0.288 353 G HA3 0.816 4.777 3.960 0.002 0.000 0.288 353 G C -1.267 173.608 174.900 -0.043 0.000 1.334 353 G CA -1.164 43.911 45.100 -0.041 0.000 0.978 353 G HN 0.286 nan 8.290 nan 0.000 0.493 354 R N -0.997 119.466 120.500 -0.062 0.000 2.744 354 R HA 0.488 4.829 4.340 0.002 0.000 0.279 354 R C -0.673 175.579 176.300 -0.080 0.000 0.977 354 R CA -0.716 55.349 56.100 -0.058 0.000 0.906 354 R CB 2.365 32.639 30.300 -0.044 0.000 1.197 354 R HN 0.334 nan 8.270 nan 0.000 0.463 355 L N 1.831 123.008 121.223 -0.076 0.000 2.395 355 L HA 0.258 4.599 4.340 0.002 0.000 0.269 355 L C 0.853 177.670 176.870 -0.088 0.000 1.133 355 L CA -0.372 54.412 54.840 -0.092 0.000 0.812 355 L CB 1.218 43.224 42.059 -0.088 0.000 1.125 355 L HN 0.508 nan 8.230 nan 0.000 0.452 356 V N -0.151 119.702 119.914 -0.101 0.000 2.788 356 V HA -0.024 4.097 4.120 0.002 0.000 0.241 356 V C 0.982 177.021 176.094 -0.091 0.000 1.083 356 V CA 0.845 63.091 62.300 -0.090 0.000 1.103 356 V CB 0.442 32.203 31.823 -0.102 0.000 0.800 356 V HN 0.804 nan 8.190 nan 0.000 0.476 357 T N 2.885 117.377 114.554 -0.104 0.000 3.364 357 T HA 0.347 4.698 4.350 0.002 0.000 0.323 357 T C -0.040 174.592 174.700 -0.114 0.000 1.323 357 T CA 0.080 62.116 62.100 -0.106 0.000 1.073 357 T CB 0.166 68.971 68.868 -0.104 0.000 1.150 357 T HN 0.079 nan 8.240 nan 0.000 0.727 358 V N 3.465 123.310 119.914 -0.114 0.000 2.843 358 V HA 0.161 4.282 4.120 0.002 0.000 0.305 358 V C 1.188 177.187 176.094 -0.159 0.000 1.065 358 V CA -0.690 61.541 62.300 -0.115 0.000 1.116 358 V CB 0.031 31.796 31.823 -0.097 0.000 0.968 358 V HN 0.960 nan 8.190 nan 0.000 0.487 359 N N 1.616 120.241 118.700 -0.126 0.000 2.708 359 N HA -0.117 4.624 4.740 0.002 0.000 0.255 359 N C -2.537 172.874 175.510 -0.164 0.000 1.046 359 N CA 0.114 53.084 53.050 -0.134 0.000 0.715 359 N CB -0.992 37.370 38.487 -0.209 0.000 0.895 359 N HN 0.606 nan 8.380 nan 0.000 0.545 360 P HA -0.012 nan 4.420 nan 0.000 0.263 360 P C -0.489 176.965 177.300 0.256 0.000 1.162 360 P CA 0.943 64.041 63.100 -0.003 0.000 0.758 360 P CB 0.151 31.825 31.700 -0.045 0.000 0.773 361 F N 1.056 120.975 119.950 -0.053 0.000 2.556 361 F HA 0.355 4.883 4.527 0.002 0.000 0.314 361 F C -0.218 175.565 175.800 -0.028 0.000 1.106 361 F CA -1.302 56.675 58.000 -0.038 0.000 0.911 361 F CB 2.068 41.051 39.000 -0.028 0.000 1.190 361 F HN -0.137 nan 8.300 nan 0.000 0.448 362 V N 2.767 122.721 119.914 0.066 0.000 2.275 362 V HA 0.073 4.194 4.120 0.002 0.000 0.272 362 V C 0.272 176.354 176.094 -0.021 0.000 1.028 362 V CA -0.134 62.181 62.300 0.025 0.000 0.810 362 V CB 0.935 32.708 31.823 -0.083 0.000 1.043 362 V HN 0.851 nan 8.190 nan 0.000 0.453 363 S N 2.673 118.389 115.700 0.027 0.000 2.660 363 S HA 0.068 4.539 4.470 0.002 0.000 0.223 363 S C 0.474 175.066 174.600 -0.014 0.000 0.963 363 S CA 0.206 58.400 58.200 -0.010 0.000 0.932 363 S CB -0.094 63.139 63.200 0.055 0.000 0.775 363 S HN 0.753 nan 8.310 nan 0.000 0.531 364 V N -2.647 117.275 119.914 0.013 0.000 3.001 364 V HA 0.941 5.062 4.120 0.002 0.000 0.314 364 V C 0.033 176.147 176.094 0.033 0.000 1.099 364 V CA -1.046 61.264 62.300 0.017 0.000 0.989 364 V CB 1.607 33.449 31.823 0.032 0.000 1.040 364 V HN -0.052 nan 8.190 nan 0.000 0.434 365 A N 1.485 124.316 122.820 0.019 0.000 2.610 365 A HA 0.588 4.909 4.320 0.002 0.000 0.286 365 A C 0.819 178.415 177.584 0.020 0.000 1.306 365 A CA 0.414 52.468 52.037 0.028 0.000 0.942 365 A CB -0.929 18.078 19.000 0.012 0.000 1.112 365 A HN 1.384 nan 8.150 nan 0.000 0.527 366 T N -2.475 112.091 114.554 0.022 0.000 2.895 366 T HA 0.728 5.079 4.350 0.002 0.000 0.283 366 T C 0.196 174.894 174.700 -0.004 0.000 1.014 366 T CA -0.070 62.033 62.100 0.004 0.000 1.037 366 T CB 1.629 70.501 68.868 0.007 0.000 1.006 366 T HN 0.685 nan 8.240 nan 0.000 0.468 367 A N 2.422 125.218 122.820 -0.039 0.000 2.346 367 A HA 0.510 4.831 4.320 0.002 0.000 0.252 367 A C 0.932 178.488 177.584 -0.047 0.000 1.089 367 A CA -0.532 51.456 52.037 -0.083 0.000 0.797 367 A CB -0.548 18.385 19.000 -0.112 0.000 1.047 367 A HN 1.081 nan 8.150 nan 0.000 0.494 368 N N -1.707 116.952 118.700 -0.068 0.000 2.725 368 N HA -0.203 4.538 4.740 0.002 0.000 0.249 368 N C 0.573 176.104 175.510 0.036 0.000 1.103 368 N CA 0.987 54.026 53.050 -0.018 0.000 0.707 368 N CB -1.975 36.501 38.487 -0.020 0.000 1.043 368 N HN 1.099 nan 8.380 nan 0.000 0.553 369 A N 0.476 123.338 122.820 0.070 0.000 2.464 369 A HA 0.374 4.695 4.320 0.002 0.000 0.274 369 A C 0.791 178.442 177.584 0.110 0.000 1.633 369 A CA 1.255 53.348 52.037 0.094 0.000 1.015 369 A CB 0.294 19.373 19.000 0.130 0.000 1.454 369 A HN 0.387 nan 8.150 nan 0.000 0.665 370 K N -1.741 118.733 120.400 0.122 0.000 2.584 370 K HA 0.455 4.776 4.320 0.002 0.000 0.260 370 K C -1.730 174.933 176.600 0.105 0.000 0.949 370 K CA -0.280 56.077 56.287 0.117 0.000 0.888 370 K CB 1.528 34.077 32.500 0.081 0.000 1.330 370 K HN 1.135 nan 8.250 nan 0.000 0.432 371 V N 1.613 121.592 119.914 0.109 0.000 2.735 371 V HA 0.678 4.799 4.120 0.002 0.000 0.310 371 V C -1.075 175.038 176.094 0.031 0.000 1.061 371 V CA -0.989 61.351 62.300 0.068 0.000 0.913 371 V CB 1.688 33.550 31.823 0.065 0.000 1.005 371 V HN 0.694 nan 8.190 nan 0.000 0.428 372 L N 5.044 126.271 121.223 0.007 0.000 2.305 372 L HA 0.674 5.015 4.340 0.002 0.000 0.284 372 L C -0.763 176.079 176.870 -0.047 0.000 1.013 372 L CA -0.332 54.496 54.840 -0.020 0.000 0.819 372 L CB 1.601 43.648 42.059 -0.020 0.000 1.227 372 L HN 0.613 nan 8.230 nan 0.000 0.417 373 I N 2.672 123.199 120.570 -0.073 0.000 2.500 373 I HA 0.266 4.436 4.170 0.002 0.000 0.286 373 I C -0.258 175.780 176.117 -0.131 0.000 1.063 373 I CA -0.520 60.721 61.300 -0.099 0.000 1.062 373 I CB 2.257 40.192 38.000 -0.107 0.000 1.223 373 I HN 0.582 nan 8.210 nan 0.000 0.435 374 E N 6.076 126.193 120.200 -0.138 0.000 2.366 374 E HA 0.561 4.912 4.350 0.002 0.000 0.266 374 E C -1.557 174.932 176.600 -0.184 0.000 1.051 374 E CA -0.456 55.840 56.400 -0.175 0.000 0.884 374 E CB 1.444 31.044 29.700 -0.167 0.000 1.006 374 E HN 0.454 nan 8.360 nan 0.000 0.417 375 L N 2.679 123.764 121.223 -0.230 0.000 2.466 375 L HA 0.408 4.749 4.340 0.002 0.000 0.258 375 L C -1.692 175.029 176.870 -0.248 0.000 0.973 375 L CA -0.414 54.293 54.840 -0.222 0.000 0.826 375 L CB 2.194 44.109 42.059 -0.241 0.000 1.372 375 L HN 0.735 nan 8.230 nan 0.000 0.409 376 E N 5.658 125.740 120.200 -0.196 0.000 2.149 376 E HA 0.494 4.845 4.350 0.002 0.000 0.255 376 E C -2.579 173.912 176.600 -0.182 0.000 0.888 376 E CA -2.003 54.283 56.400 -0.190 0.000 0.742 376 E CB 1.425 31.045 29.700 -0.134 0.000 1.164 376 E HN 0.459 nan 8.360 nan 0.000 0.422 377 P HA 0.301 nan 4.420 nan 0.000 0.279 377 P C -2.694 174.506 177.300 -0.166 0.000 1.282 377 P CA -1.564 61.443 63.100 -0.156 0.000 0.788 377 P CB 0.622 32.252 31.700 -0.118 0.000 1.139 378 P HA 0.296 nan 4.420 nan 0.000 0.285 378 P C -0.439 176.791 177.300 -0.117 0.000 1.269 378 P CA -0.542 62.508 63.100 -0.083 0.000 0.844 378 P CB 0.563 32.270 31.700 0.011 0.000 1.094 379 F N 0.693 120.642 119.950 -0.001 0.000 2.553 379 F HA 0.373 4.902 4.527 0.004 0.000 0.356 379 F C 1.874 177.666 175.800 -0.013 0.000 1.142 379 F CA 2.308 60.295 58.000 -0.021 0.000 1.322 379 F CB -0.389 38.602 39.000 -0.016 0.000 1.126 379 F HN 0.785 nan 8.300 nan 0.000 0.599 380 G N 2.349 111.226 108.800 0.128 0.000 2.466 380 G HA2 -0.163 3.798 3.960 0.002 0.000 0.218 380 G HA3 -0.163 3.798 3.960 0.002 0.000 0.218 380 G C -1.577 173.409 174.900 0.143 0.000 1.237 380 G CA -0.768 44.425 45.100 0.155 0.000 0.954 380 G HN 0.546 nan 8.290 nan 0.000 0.580 381 D N 1.487 121.967 120.400 0.134 0.000 2.329 381 D HA 0.614 5.255 4.640 0.002 0.000 0.232 381 D C 0.448 176.684 176.300 -0.107 0.000 1.088 381 D CA 0.647 54.679 54.000 0.053 0.000 0.835 381 D CB 1.355 42.257 40.800 0.169 0.000 1.078 381 D HN 0.859 nan 8.370 nan 0.000 0.495 382 S N 1.285 116.820 115.700 -0.275 0.000 2.599 382 S HA 0.634 5.105 4.470 0.002 0.000 0.287 382 S C -1.133 173.255 174.600 -0.353 0.000 1.105 382 S CA -0.868 57.200 58.200 -0.221 0.000 0.899 382 S CB 1.255 64.420 63.200 -0.058 0.000 1.100 382 S HN 0.215 nan 8.310 nan 0.000 0.482 383 Y N 0.749 121.085 120.300 0.061 0.000 2.328 383 Y HA 0.519 5.070 4.550 0.002 0.000 0.337 383 Y C -0.068 175.879 175.900 0.078 0.000 0.966 383 Y CA -1.326 56.835 58.100 0.102 0.000 1.136 383 Y CB 1.126 39.669 38.460 0.138 0.000 1.170 383 Y HN 0.588 nan 8.280 nan 0.000 0.470 384 I N 4.469 125.190 120.570 0.252 0.000 2.337 384 I HA 0.258 4.429 4.170 0.002 0.000 0.291 384 I C -0.418 175.850 176.117 0.252 0.000 1.046 384 I CA -0.471 60.919 61.300 0.151 0.000 1.324 384 I CB 0.386 38.411 38.000 0.042 0.000 1.409 384 I HN 0.203 nan 8.210 nan 0.000 0.494 385 V N 7.711 127.726 119.914 0.167 0.000 2.459 385 V HA 0.462 4.583 4.120 0.002 0.000 0.295 385 V C -0.193 175.942 176.094 0.069 0.000 1.029 385 V CA -0.507 61.881 62.300 0.148 0.000 0.874 385 V CB 2.279 34.166 31.823 0.107 0.000 0.985 385 V HN 0.447 nan 8.190 nan 0.000 0.438 386 V N 4.569 124.508 119.914 0.042 0.000 2.482 386 V HA 0.967 5.088 4.120 0.002 0.000 0.295 386 V C 0.399 176.499 176.094 0.010 0.000 1.026 386 V CA 0.310 62.566 62.300 -0.073 0.000 0.856 386 V CB 0.727 32.412 31.823 -0.229 0.000 1.001 386 V HN 1.345 nan 8.190 nan 0.000 0.424 387 G N 4.668 113.502 108.800 0.056 0.000 2.526 387 G HA2 0.098 4.059 3.960 0.002 0.000 0.250 387 G HA3 0.098 4.059 3.960 0.002 0.000 0.250 387 G C -0.822 174.128 174.900 0.084 0.000 1.289 387 G CA -0.246 44.940 45.100 0.143 0.000 0.947 387 G HN 1.329 nan 8.290 nan 0.000 0.517 388 R N -1.107 119.440 120.500 0.078 0.000 2.739 388 R HA 0.647 4.988 4.340 0.002 0.000 0.266 388 R C 0.451 176.776 176.300 0.042 0.000 1.044 388 R CA 0.227 56.358 56.100 0.052 0.000 0.885 388 R CB 0.921 31.249 30.300 0.047 0.000 1.260 388 R HN 2.855 nan 8.270 nan 0.000 0.477 389 G N 1.460 110.278 108.800 0.030 0.000 2.568 389 G HA2 -0.253 3.708 3.960 0.002 0.000 0.222 389 G HA3 -0.253 3.708 3.960 0.002 0.000 0.222 389 G C 0.119 175.031 174.900 0.019 0.000 1.321 389 G CA 0.047 45.160 45.100 0.022 0.000 0.893 389 G HN 0.638 nan 8.290 nan 0.000 0.569 390 E N 0.448 120.656 120.200 0.013 0.000 2.526 390 E HA -0.007 4.344 4.350 0.002 0.000 0.198 390 E C 2.172 178.779 176.600 0.012 0.000 1.091 390 E CA 1.232 57.638 56.400 0.009 0.000 0.880 390 E CB 0.178 29.880 29.700 0.003 0.000 0.873 390 E HN 0.522 nan 8.360 nan 0.000 0.527 391 Q N 0.011 119.824 119.800 0.022 0.000 2.387 391 Q HA 0.015 4.356 4.340 0.002 0.000 0.212 391 Q C 0.902 176.930 176.000 0.046 0.000 0.925 391 Q CA 0.116 55.938 55.803 0.031 0.000 0.901 391 Q CB 0.047 28.811 28.738 0.043 0.000 1.020 391 Q HN 0.170 nan 8.270 nan 0.000 0.545 392 Q N 2.375 122.206 119.800 0.051 0.000 2.478 392 Q HA -0.076 4.265 4.340 0.002 0.000 0.323 392 Q C -0.352 175.669 176.000 0.036 0.000 1.087 392 Q CA 0.226 56.060 55.803 0.052 0.000 1.056 392 Q CB 0.065 28.830 28.738 0.045 0.000 1.018 392 Q HN 0.395 nan 8.270 nan 0.000 0.387 393 I N 1.307 121.883 120.570 0.010 0.000 2.970 393 I HA 0.484 4.655 4.170 0.002 0.000 0.310 393 I C -0.021 176.181 176.117 0.142 0.000 1.010 393 I CA -0.827 60.467 61.300 -0.010 0.000 1.228 393 I CB 1.124 38.940 38.000 -0.307 0.000 1.433 393 I HN 0.600 nan 8.210 nan 0.000 0.573 394 N N 1.142 120.043 118.700 0.335 0.000 2.264 394 N HA 0.312 5.053 4.740 0.002 0.000 0.288 394 N C -1.835 173.994 175.510 0.533 0.000 1.094 394 N CA -0.480 52.802 53.050 0.386 0.000 0.817 394 N CB 1.844 40.402 38.487 0.119 0.000 1.604 394 N HN 0.748 nan 8.380 nan 0.000 0.473 395 H N 1.736 121.004 119.070 0.330 0.000 2.947 395 H HA 0.186 4.743 4.556 0.001 0.000 0.354 395 H C -1.364 174.162 175.328 0.329 0.000 1.085 395 H CA -0.278 55.832 56.048 0.103 0.000 1.253 395 H CB 1.067 30.500 29.762 -0.548 0.000 1.757 395 H HN 0.651 nan 8.280 nan 0.000 0.523 396 H N 4.703 124.165 119.070 0.653 0.000 2.505 396 H HA 0.155 4.711 4.556 0.001 0.000 0.351 396 H C -0.872 174.709 175.328 0.422 0.000 1.151 396 H CA -0.043 56.270 56.048 0.443 0.000 1.339 396 H CB 1.208 31.147 29.762 0.294 0.000 1.483 396 H HN 0.605 nan 8.280 nan 0.000 0.558 397 W N 4.504 125.283 121.300 -0.868 0.000 3.083 397 W HA 0.293 4.953 4.660 -0.000 0.000 0.333 397 W C -1.691 174.465 176.519 -0.605 0.000 1.217 397 W CA -0.550 56.482 57.345 -0.521 0.000 1.170 397 W CB 1.871 31.121 29.460 -0.350 0.000 1.437 397 W HN 0.770 nan 8.180 nan 0.000 0.557 398 H N 2.697 121.110 119.070 -1.096 0.000 2.877 398 H HA 0.339 4.895 4.556 0.000 0.000 0.347 398 H C -1.587 173.351 175.328 -0.651 0.000 1.042 398 H CA -0.449 55.233 56.048 -0.611 0.000 1.276 398 H CB 1.897 31.473 29.762 -0.310 0.000 1.681 398 H HN 0.291 nan 8.280 nan 0.000 0.521 399 K N 4.303 124.222 120.400 -0.802 0.000 2.263 399 K HA 0.378 4.699 4.320 0.002 0.000 0.272 399 K C -0.265 175.968 176.600 -0.611 0.000 1.033 399 K CA -0.496 55.476 56.287 -0.526 0.000 0.884 399 K CB 1.035 33.370 32.500 -0.275 0.000 1.107 399 K HN 0.600 nan 8.250 nan 0.000 0.460 400 S N 0.000 115.443 115.700 -0.429 0.000 2.498 400 S HA 0.000 4.471 4.470 0.002 0.000 0.327 400 S CA 0.000 58.105 58.200 -0.158 0.000 1.107 400 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 400 S HN 0.000 nan 8.310 nan 0.000 0.517