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_C 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 0.000 174.595 174.700 -0.175 0.000 1.109 300 T CA 0.000 62.015 62.100 -0.141 0.000 1.349 300 T CB 0.000 68.777 68.868 -0.152 0.000 0.612 301 T N -0.450 113.993 114.554 -0.184 0.000 2.412 301 T HA 0.772 5.122 4.350 0.001 0.000 0.202 301 T C -1.030 173.562 174.700 -0.181 0.000 0.848 301 T CA -0.112 61.908 62.100 -0.134 0.000 1.196 301 T CB 0.581 69.399 68.868 -0.082 0.000 2.323 301 T HN 0.602 nan 8.240 nan 0.000 0.482 302 Y N -1.341 119.027 120.300 0.114 0.000 2.204 302 Y HA 0.525 5.076 4.550 0.001 0.000 0.225 302 Y C 0.893 176.870 175.900 0.129 0.000 1.803 302 Y CA -0.416 57.747 58.100 0.106 0.000 1.003 302 Y CB 0.024 38.541 38.460 0.095 0.000 3.850 302 Y HN 0.697 nan 8.280 nan 0.000 0.256 303 G N 0.126 109.110 108.800 0.307 0.000 3.414 303 G HA2 0.515 4.476 3.960 0.001 0.000 0.196 303 G HA3 0.515 4.476 3.960 0.001 0.000 0.196 303 G C -1.333 173.592 174.900 0.042 0.000 1.486 303 G CA -0.141 45.048 45.100 0.148 0.000 0.811 303 G HN 0.234 nan 8.290 nan 0.000 0.704 304 V N 0.350 120.254 119.914 -0.015 0.000 2.555 304 V HA 0.312 4.433 4.120 0.001 0.000 0.302 304 V C -0.063 175.997 176.094 -0.057 0.000 1.038 304 V CA -0.907 61.343 62.300 -0.083 0.000 0.887 304 V CB 1.349 33.134 31.823 -0.062 0.000 0.991 304 V HN 0.718 nan 8.190 nan 0.000 0.434 305 c N 3.549 122.091 118.600 -0.096 0.000 2.523 305 c HA 0.129 4.700 4.570 0.001 0.000 0.406 305 c C 2.078 176.221 174.090 0.087 0.000 1.449 305 c CA 0.511 56.803 56.329 -0.063 0.000 1.588 305 c CB -0.597 41.789 42.510 -0.208 0.000 2.514 305 c HN 1.127 nan 8.230 nan 0.000 0.606 306 S N 2.389 118.179 115.700 0.151 0.000 2.427 306 S HA 0.026 4.497 4.470 0.001 0.000 0.224 306 S C 0.918 175.583 174.600 0.109 0.000 1.047 306 S CA 0.371 58.635 58.200 0.108 0.000 0.953 306 S CB 0.037 63.266 63.200 0.049 0.000 0.824 306 S HN 0.691 nan 8.310 nan 0.000 0.502 307 K N 2.207 122.681 120.400 0.123 0.000 2.545 307 K HA 0.688 5.009 4.320 0.001 0.000 0.269 307 K C 0.199 176.748 176.600 -0.084 0.000 1.071 307 K CA 0.416 56.628 56.287 -0.126 0.000 0.919 307 K CB -0.338 31.786 32.500 -0.627 0.000 1.169 307 K HN 0.469 nan 8.250 nan 0.000 0.493 308 A N -0.242 122.419 122.820 -0.266 0.000 2.330 308 A HA 0.723 5.044 4.320 0.001 0.000 0.329 308 A C -1.136 176.262 177.584 -0.309 0.000 1.135 308 A CA -0.554 51.399 52.037 -0.140 0.000 0.817 308 A CB 0.374 19.349 19.000 -0.042 0.000 1.269 308 A HN 0.360 nan 8.150 nan 0.000 0.469 309 F N 0.452 120.453 119.950 0.085 0.000 2.541 309 F HA 0.600 5.127 4.527 0.001 0.000 0.331 309 F C 0.450 176.231 175.800 -0.033 0.000 1.057 309 F CA -0.728 57.296 58.000 0.039 0.000 0.975 309 F CB 1.634 40.608 39.000 -0.043 0.000 1.246 309 F HN 0.235 nan 8.300 nan 0.000 0.484 310 K N 1.202 121.678 120.400 0.128 0.000 2.270 310 K HA 0.373 4.693 4.320 0.001 0.000 0.255 310 K C -1.380 175.227 176.600 0.012 0.000 0.936 310 K CA -0.623 55.714 56.287 0.083 0.000 0.809 310 K CB 1.618 34.163 32.500 0.076 0.000 1.131 310 K HN 0.412 nan 8.250 nan 0.000 0.427 311 F N 3.115 123.122 119.950 0.096 0.000 2.468 311 F HA 0.173 4.701 4.527 0.001 0.000 0.356 311 F C 0.678 176.511 175.800 0.056 0.000 1.167 311 F CA -0.283 57.757 58.000 0.067 0.000 1.135 311 F CB 0.091 39.135 39.000 0.073 0.000 1.197 311 F HN 0.142 nan 8.300 nan 0.000 0.569 312 L N 5.103 126.418 121.223 0.153 0.000 2.369 312 L HA 0.401 4.741 4.340 0.001 0.000 0.279 312 L C 1.030 177.983 176.870 0.139 0.000 1.108 312 L CA -0.171 54.738 54.840 0.116 0.000 0.852 312 L CB -0.498 41.600 42.059 0.066 0.000 1.169 312 L HN 0.855 nan 8.230 nan 0.000 0.452 313 G N 3.545 112.422 108.800 0.128 0.000 2.697 313 G HA2 -0.225 3.736 3.960 0.001 0.000 0.240 313 G HA3 -0.225 3.736 3.960 0.001 0.000 0.240 313 G C -0.214 174.768 174.900 0.137 0.000 1.346 313 G CA -0.319 44.847 45.100 0.110 0.000 0.887 313 G HN 0.592 nan 8.290 nan 0.000 0.569 314 T N 1.984 116.599 114.554 0.103 0.000 2.895 314 T HA 0.623 4.974 4.350 0.001 0.000 0.283 314 T C -2.326 172.404 174.700 0.050 0.000 1.014 314 T CA -0.731 61.426 62.100 0.094 0.000 1.037 314 T CB 1.737 70.679 68.868 0.123 0.000 1.006 314 T HN 0.607 nan 8.240 nan 0.000 0.468 315 P HA 0.314 nan 4.420 nan 0.000 0.261 315 P C -1.157 176.099 177.300 -0.073 0.000 1.173 315 P CA -0.090 62.899 63.100 -0.185 0.000 0.760 315 P CB 0.199 31.575 31.700 -0.541 0.000 0.783 316 A N 2.471 125.230 122.820 -0.101 0.000 2.318 316 A HA 0.374 4.694 4.320 0.001 0.000 0.324 316 A C -0.430 177.124 177.584 -0.049 0.000 1.170 316 A CA -0.567 51.465 52.037 -0.008 0.000 0.810 316 A CB 0.522 19.527 19.000 0.008 0.000 1.198 316 A HN 0.503 nan 8.150 nan 0.000 0.484 317 D N 2.276 122.747 120.400 0.118 0.000 2.338 317 D HA 0.216 4.856 4.640 0.001 0.000 0.255 317 D C 1.625 177.946 176.300 0.034 0.000 1.237 317 D CA 0.754 54.837 54.000 0.137 0.000 0.883 317 D CB 0.756 41.757 40.800 0.335 0.000 1.087 317 D HN 0.554 nan 8.370 nan 0.000 0.485 318 T N 1.367 115.915 114.554 -0.010 0.000 2.996 318 T HA 0.015 4.366 4.350 0.001 0.000 0.271 318 T C 1.777 176.398 174.700 -0.131 0.000 1.126 318 T CA 0.733 62.829 62.100 -0.006 0.000 1.103 318 T CB -0.371 68.539 68.868 0.070 0.000 0.870 318 T HN 0.726 nan 8.240 nan 0.000 0.528 319 G N 1.120 109.853 108.800 -0.112 0.000 2.284 319 G HA2 -0.302 3.659 3.960 0.001 0.000 0.247 319 G HA3 -0.302 3.659 3.960 0.001 0.000 0.247 319 G C 0.724 175.466 174.900 -0.262 0.000 1.012 319 G CA 0.383 45.359 45.100 -0.207 0.000 0.618 319 G HN 0.658 nan 8.290 nan 0.000 0.521 320 H N 0.645 119.731 119.070 0.027 0.000 2.539 320 H HA 0.366 4.922 4.556 0.001 0.000 0.269 320 H C 2.116 177.457 175.328 0.022 0.000 0.980 320 H CA 1.036 57.099 56.048 0.024 0.000 1.152 320 H CB 0.328 30.096 29.762 0.011 0.000 1.407 320 H HN 1.448 nan 8.280 nan 0.000 0.564 321 G N 1.535 110.384 108.800 0.081 0.000 2.154 321 G HA2 -0.249 3.711 3.960 0.001 0.000 0.186 321 G HA3 -0.249 3.711 3.960 0.001 0.000 0.186 321 G C 0.471 175.357 174.900 -0.024 0.000 1.000 321 G CA 0.247 45.363 45.100 0.027 0.000 0.664 321 G HN 0.564 nan 8.290 nan 0.000 0.513 322 T N -2.629 111.921 114.554 -0.007 0.000 2.924 322 T HA 0.778 5.128 4.350 0.001 0.000 0.291 322 T C -0.457 174.157 174.700 -0.143 0.000 1.045 322 T CA -0.307 61.748 62.100 -0.074 0.000 1.015 322 T CB 2.825 71.670 68.868 -0.038 0.000 1.103 322 T HN 1.475 nan 8.240 nan 0.000 0.496 323 V N 2.628 122.379 119.914 -0.273 0.000 2.495 323 V HA 0.750 4.870 4.120 0.001 0.000 0.298 323 V C -0.448 175.466 176.094 -0.301 0.000 1.031 323 V CA -0.692 61.346 62.300 -0.436 0.000 0.871 323 V CB 1.329 32.620 31.823 -0.888 0.000 0.988 323 V HN 1.071 nan 8.190 nan 0.000 0.432 324 V N 5.668 125.437 119.914 -0.241 0.000 2.547 324 V HA 0.726 4.847 4.120 0.001 0.000 0.299 324 V C -0.481 175.528 176.094 -0.142 0.000 1.040 324 V CA -0.692 61.516 62.300 -0.153 0.000 0.913 324 V CB 1.373 33.145 31.823 -0.085 0.000 0.992 324 V HN 0.781 nan 8.190 nan 0.000 0.449 325 L N 2.835 123.995 121.223 -0.105 0.000 2.388 325 L HA 0.683 5.024 4.340 0.001 0.000 0.264 325 L C -0.458 176.377 176.870 -0.058 0.000 0.998 325 L CA -0.556 54.252 54.840 -0.052 0.000 0.817 325 L CB 2.689 44.717 42.059 -0.051 0.000 1.338 325 L HN 0.717 nan 8.230 nan 0.000 0.414 326 E N 3.495 123.681 120.200 -0.024 0.000 2.191 326 E HA 0.627 4.978 4.350 0.001 0.000 0.263 326 E C -1.425 175.127 176.600 -0.080 0.000 0.881 326 E CA -0.480 55.899 56.400 -0.034 0.000 0.757 326 E CB 2.488 32.195 29.700 0.012 0.000 1.147 326 E HN 0.348 nan 8.360 nan 0.000 0.414 327 L N 1.991 123.157 121.223 -0.095 0.000 2.354 327 L HA 0.492 4.832 4.340 0.001 0.000 0.269 327 L C -0.366 176.543 176.870 0.065 0.000 1.005 327 L CA -0.853 53.940 54.840 -0.078 0.000 0.819 327 L CB 2.139 44.098 42.059 -0.166 0.000 1.311 327 L HN 0.376 nan 8.230 nan 0.000 0.423 328 Q N 1.121 120.995 119.800 0.124 0.000 2.330 328 Q HA 0.365 4.705 4.340 0.001 0.000 0.269 328 Q C -1.769 174.354 176.000 0.206 0.000 1.022 328 Q CA -0.730 55.158 55.803 0.141 0.000 0.796 328 Q CB 2.866 31.646 28.738 0.071 0.000 1.271 328 Q HN 0.450 nan 8.270 nan 0.000 0.450 329 Y N 1.393 121.705 120.300 0.019 0.000 2.320 329 Y HA 0.208 4.758 4.550 0.001 0.000 0.324 329 Y C 0.784 176.556 175.900 -0.214 0.000 1.190 329 Y CA 0.010 57.953 58.100 -0.262 0.000 1.215 329 Y CB 1.402 39.713 38.460 -0.249 0.000 1.221 329 Y HN 0.636 nan 8.280 nan 0.000 0.486 330 T N 0.682 114.788 114.554 -0.746 0.000 3.129 330 T HA 0.423 4.774 4.350 0.001 0.000 0.267 330 T C 0.668 174.921 174.700 -0.745 0.000 1.018 330 T CA 0.092 61.859 62.100 -0.555 0.000 0.903 330 T CB -0.392 68.260 68.868 -0.360 0.000 1.067 330 T HN 0.705 nan 8.240 nan 0.000 0.549 331 G N 1.244 109.156 108.800 -1.479 0.000 2.543 331 G HA2 0.495 4.456 3.960 0.001 0.000 0.267 331 G HA3 0.495 4.456 3.960 0.001 0.000 0.267 331 G C 0.442 175.145 174.900 -0.328 0.000 1.406 331 G CA 0.058 44.575 45.100 -0.971 0.000 1.048 331 G HN 0.491 nan 8.290 nan 0.000 0.548 332 T N -3.335 111.178 114.554 -0.069 0.000 3.622 332 T HA 0.100 4.451 4.350 0.001 0.000 0.312 332 T C 0.419 175.165 174.700 0.077 0.000 0.888 332 T CA 0.625 62.742 62.100 0.029 0.000 0.957 332 T CB 0.132 68.989 68.868 -0.018 0.000 1.200 332 T HN 0.472 nan 8.240 nan 0.000 0.633 333 D N 1.568 122.037 120.400 0.116 0.000 2.340 333 D HA 0.176 4.817 4.640 0.001 0.000 0.220 333 D C 1.079 177.438 176.300 0.099 0.000 1.039 333 D CA -0.179 53.848 54.000 0.046 0.000 0.866 333 D CB -0.303 40.504 40.800 0.012 0.000 0.913 333 D HN 0.555 nan 8.370 nan 0.000 0.523 334 G N 1.394 110.313 108.800 0.197 0.000 2.636 334 G HA2 0.308 4.268 3.960 0.001 0.000 0.246 334 G HA3 0.308 4.268 3.960 0.001 0.000 0.246 334 G C -2.565 172.526 174.900 0.319 0.000 1.216 334 G CA -0.864 44.369 45.100 0.221 0.000 0.854 334 G HN 0.003 nan 8.290 nan 0.000 0.572 335 P HA 0.275 nan 4.420 nan 0.000 0.267 335 P C -0.089 177.428 177.300 0.361 0.000 1.200 335 P CA -0.065 63.230 63.100 0.326 0.000 0.772 335 P CB 0.478 32.331 31.700 0.255 0.000 0.855 336 c N 0.257 119.021 118.600 0.273 0.000 3.247 336 c HA 0.480 5.051 4.570 0.001 0.000 0.375 336 c C -0.589 173.159 174.090 -0.570 0.000 1.102 336 c CA -1.298 55.030 56.329 -0.003 0.000 1.227 336 c CB 0.545 43.020 42.510 -0.058 0.000 1.586 336 c HN 0.557 nan 8.230 nan 0.000 0.544 337 K N 1.697 121.507 120.400 -0.983 0.000 2.355 337 K HA 0.505 4.825 4.320 0.001 0.000 0.270 337 K C -0.287 175.938 176.600 -0.625 0.000 1.003 337 K CA -0.177 55.297 56.287 -1.356 0.000 0.957 337 K CB 0.831 32.809 32.500 -0.869 0.000 0.939 337 K HN 0.683 nan 8.250 nan 0.000 0.482 338 V N 6.343 125.925 119.914 -0.552 0.000 2.432 338 V HA 0.164 4.284 4.120 0.001 0.000 0.271 338 V C -2.173 173.703 176.094 -0.364 0.000 1.046 338 V CA -1.774 60.246 62.300 -0.467 0.000 0.945 338 V CB 1.056 32.535 31.823 -0.574 0.000 0.992 338 V HN 0.764 nan 8.190 nan 0.000 0.471 339 P HA 0.390 nan 4.420 nan 0.000 0.271 339 P C -0.542 176.648 177.300 -0.182 0.000 1.380 339 P CA 0.421 63.428 63.100 -0.155 0.000 0.992 339 P CB 0.236 31.920 31.700 -0.027 0.000 1.230 340 I N 1.806 122.279 120.570 -0.161 0.000 2.913 340 I HA 0.650 4.820 4.170 0.001 0.000 0.302 340 I C -1.328 174.745 176.117 -0.073 0.000 1.246 340 I CA -0.573 60.649 61.300 -0.130 0.000 1.010 340 I CB 2.123 40.004 38.000 -0.198 0.000 1.259 340 I HN 0.273 nan 8.210 nan 0.000 0.434 341 S N 2.641 118.321 115.700 -0.035 0.000 2.560 341 S HA 0.236 4.706 4.470 0.001 0.000 0.283 341 S C -0.918 173.692 174.600 0.016 0.000 1.141 341 S CA -0.679 57.514 58.200 -0.013 0.000 0.902 341 S CB 1.361 64.562 63.200 0.001 0.000 1.104 341 S HN 0.592 nan 8.310 nan 0.000 0.454 342 S N 2.463 118.168 115.700 0.007 0.000 3.681 342 S HA 0.434 4.904 4.470 0.001 0.000 0.203 342 S C 0.312 174.953 174.600 0.067 0.000 1.408 342 S CA -0.306 57.912 58.200 0.030 0.000 0.942 342 S CB -1.385 61.804 63.200 -0.019 0.000 1.437 342 S HN 1.515 nan 8.310 nan 0.000 0.482 343 V N 2.721 122.695 119.914 0.101 0.000 2.686 343 V HA 0.678 4.798 4.120 0.001 0.000 0.295 343 V C 1.523 177.701 176.094 0.139 0.000 1.055 343 V CA 0.012 62.370 62.300 0.097 0.000 1.050 343 V CB 0.047 31.915 31.823 0.074 0.000 0.984 343 V HN 0.662 nan 8.190 nan 0.000 0.482 344 A N 4.315 127.192 122.820 0.096 0.000 1.873 344 A HA -0.041 4.279 4.320 0.001 0.000 0.219 344 A C 1.365 179.020 177.584 0.119 0.000 1.269 344 A CA 2.512 54.611 52.037 0.103 0.000 0.671 344 A CB -0.997 18.040 19.000 0.062 0.000 0.842 344 A HN 2.067 nan 8.150 nan 0.000 0.460 345 S N -3.717 111.972 115.700 -0.017 0.000 2.556 345 S HA 0.592 5.063 4.470 0.001 0.000 0.271 345 S C 0.460 174.844 174.600 -0.359 0.000 1.135 345 S CA -0.164 57.893 58.200 -0.239 0.000 0.858 345 S CB 1.070 64.206 63.200 -0.108 0.000 1.114 345 S HN 0.326 nan 8.310 nan 0.000 0.468 346 L N 1.500 122.312 121.223 -0.685 0.000 2.040 346 L HA -0.356 3.985 4.340 0.001 0.000 0.228 346 L C 2.272 179.034 176.870 -0.181 0.000 1.092 346 L CA 2.487 57.089 54.840 -0.397 0.000 0.805 346 L CB -1.057 40.795 42.059 -0.344 0.000 0.905 346 L HN 0.783 nan 8.230 nan 0.000 0.443 347 N N -0.010 118.602 118.700 -0.147 0.000 2.103 347 N HA -0.199 4.541 4.740 0.001 0.000 0.200 347 N C 0.382 175.860 175.510 -0.054 0.000 1.016 347 N CA 1.843 54.847 53.050 -0.076 0.000 0.890 347 N CB -0.553 37.900 38.487 -0.056 0.000 1.075 347 N HN 0.553 nan 8.380 nan 0.000 0.506 348 D N -0.072 120.299 120.400 -0.049 0.000 2.408 348 D HA 0.161 4.802 4.640 0.001 0.000 0.243 348 D C -0.701 175.588 176.300 -0.019 0.000 1.075 348 D CA -0.567 53.418 54.000 -0.024 0.000 0.832 348 D CB 1.101 41.895 40.800 -0.010 0.000 1.162 348 D HN -0.007 nan 8.370 nan 0.000 0.515 349 L N 2.149 123.368 121.223 -0.008 0.000 2.955 349 L HA 0.198 4.539 4.340 0.001 0.000 0.238 349 L C 0.974 177.853 176.870 0.014 0.000 1.359 349 L CA -0.490 54.353 54.840 0.006 0.000 1.214 349 L CB -1.022 41.043 42.059 0.010 0.000 1.600 349 L HN 0.409 nan 8.230 nan 0.000 0.442 350 T N -2.715 111.848 114.554 0.015 0.000 2.780 350 T HA 0.410 4.761 4.350 0.001 0.000 0.294 350 T C -2.460 172.253 174.700 0.023 0.000 0.949 350 T CA -1.981 60.129 62.100 0.017 0.000 1.074 350 T CB 0.844 69.722 68.868 0.017 0.000 0.910 350 T HN -0.008 nan 8.240 nan 0.000 0.501 351 P HA 0.131 nan 4.420 nan 0.000 0.259 351 P C 0.965 178.276 177.300 0.017 0.000 1.635 351 P CA -0.297 62.813 63.100 0.016 0.000 1.199 351 P CB -0.237 31.467 31.700 0.006 0.000 1.850 352 V N 0.416 120.346 119.914 0.026 0.000 3.647 352 V HA 0.384 4.505 4.120 0.001 0.000 0.279 352 V C 0.837 176.944 176.094 0.021 0.000 1.314 352 V CA 0.255 62.572 62.300 0.028 0.000 1.125 352 V CB -0.252 31.595 31.823 0.040 0.000 0.907 352 V HN 0.282 nan 8.190 nan 0.000 0.434 353 G N 1.561 110.368 108.800 0.012 0.000 2.388 353 G HA2 0.660 4.621 3.960 0.001 0.000 0.330 353 G HA3 0.660 4.621 3.960 0.001 0.000 0.330 353 G C -0.416 174.471 174.900 -0.022 0.000 1.142 353 G CA -1.121 43.973 45.100 -0.010 0.000 0.908 353 G HN 0.658 nan 8.290 nan 0.000 0.473 354 R N 2.257 122.736 120.500 -0.035 0.000 2.393 354 R HA 0.502 4.843 4.340 0.001 0.000 0.315 354 R C -0.924 175.344 176.300 -0.052 0.000 0.952 354 R CA -0.904 55.175 56.100 -0.034 0.000 0.842 354 R CB 1.453 31.741 30.300 -0.021 0.000 1.163 354 R HN 0.302 nan 8.270 nan 0.000 0.450 355 L N 3.302 124.493 121.223 -0.053 0.000 2.453 355 L HA 0.043 4.384 4.340 0.001 0.000 0.272 355 L C 1.310 178.149 176.870 -0.052 0.000 1.182 355 L CA -0.202 54.600 54.840 -0.064 0.000 0.858 355 L CB 1.222 43.242 42.059 -0.065 0.000 1.120 355 L HN 0.591 nan 8.230 nan 0.000 0.474 356 V N 0.446 120.324 119.914 -0.059 0.000 2.374 356 V HA -0.063 4.058 4.120 0.001 0.000 0.241 356 V C 1.120 177.190 176.094 -0.040 0.000 1.034 356 V CA 0.894 63.167 62.300 -0.046 0.000 1.037 356 V CB -0.231 31.562 31.823 -0.050 0.000 0.682 356 V HN 0.816 nan 8.190 nan 0.000 0.463 357 T N 2.168 116.694 114.554 -0.047 0.000 2.853 357 T HA 0.217 4.568 4.350 0.001 0.000 0.298 357 T C 0.074 174.758 174.700 -0.027 0.000 0.978 357 T CA 0.102 62.179 62.100 -0.038 0.000 1.152 357 T CB 0.712 69.552 68.868 -0.047 0.000 0.914 357 T HN 0.099 nan 8.240 nan 0.000 0.539 358 V N 5.560 125.467 119.914 -0.011 0.000 2.832 358 V HA -0.149 3.972 4.120 0.001 0.000 0.299 358 V C 1.169 177.282 176.094 0.032 0.000 1.201 358 V CA 0.028 62.334 62.300 0.009 0.000 1.325 358 V CB -0.750 31.081 31.823 0.013 0.000 0.871 358 V HN 1.114 nan 8.190 nan 0.000 0.509 359 N N 5.289 124.015 118.700 0.042 0.000 1.842 359 N HA -0.098 4.642 4.740 0.001 0.000 0.297 359 N C -2.566 173.001 175.510 0.094 0.000 1.344 359 N CA -0.611 52.469 53.050 0.050 0.000 0.919 359 N CB -0.520 38.022 38.487 0.092 0.000 1.276 359 N HN 0.487 nan 8.380 nan 0.000 0.485 360 P HA -0.107 nan 4.420 nan 0.000 0.257 360 P C -1.031 176.195 177.300 -0.123 0.000 1.144 360 P CA 0.805 63.861 63.100 -0.074 0.000 0.761 360 P CB 0.102 31.685 31.700 -0.195 0.000 0.734 361 F N 2.390 122.289 119.950 -0.086 0.000 2.556 361 F HA 0.308 4.836 4.527 0.001 0.000 0.314 361 F C -0.220 175.553 175.800 -0.046 0.000 1.106 361 F CA -0.841 57.121 58.000 -0.062 0.000 0.911 361 F CB 1.645 40.623 39.000 -0.038 0.000 1.190 361 F HN -0.081 nan 8.300 nan 0.000 0.448 362 V N 2.963 122.941 119.914 0.107 0.000 2.385 362 V HA 0.169 4.289 4.120 0.001 0.000 0.269 362 V C 0.420 176.645 176.094 0.219 0.000 1.043 362 V CA -0.219 62.144 62.300 0.105 0.000 0.906 362 V CB 1.104 32.921 31.823 -0.010 0.000 0.995 362 V HN 0.848 nan 8.190 nan 0.000 0.467 363 S N 3.544 119.348 115.700 0.173 0.000 2.573 363 S HA 0.400 4.871 4.470 0.001 0.000 0.244 363 S C -0.045 174.614 174.600 0.099 0.000 0.984 363 S CA -0.083 58.198 58.200 0.136 0.000 1.001 363 S CB -0.014 63.224 63.200 0.063 0.000 0.788 363 S HN 0.857 nan 8.310 nan 0.000 0.456 364 V N -3.950 116.037 119.914 0.121 0.000 3.188 364 V HA 0.924 5.045 4.120 0.001 0.000 0.305 364 V C 0.504 176.679 176.094 0.135 0.000 1.232 364 V CA -0.552 61.811 62.300 0.105 0.000 1.043 364 V CB 1.020 32.892 31.823 0.082 0.000 1.068 364 V HN 0.089 nan 8.190 nan 0.000 0.439 365 A N 0.010 122.902 122.820 0.119 0.000 2.308 365 A HA 0.420 4.740 4.320 0.001 0.000 0.217 365 A C 0.990 178.630 177.584 0.093 0.000 1.216 365 A CA 0.591 52.704 52.037 0.128 0.000 0.864 365 A CB -0.526 18.551 19.000 0.128 0.000 0.902 365 A HN 0.992 nan 8.150 nan 0.000 0.499 366 T N 1.275 115.877 114.554 0.080 0.000 2.898 366 T HA 0.504 4.855 4.350 0.001 0.000 0.301 366 T C 0.606 175.340 174.700 0.057 0.000 1.049 366 T CA 0.174 62.306 62.100 0.055 0.000 1.095 366 T CB 1.277 70.173 68.868 0.046 0.000 0.976 366 T HN 0.473 nan 8.240 nan 0.000 0.539 367 A N 2.082 124.911 122.820 0.015 0.000 2.259 367 A HA 0.512 4.833 4.320 0.001 0.000 0.278 367 A C 0.748 178.332 177.584 -0.001 0.000 1.107 367 A CA -0.841 51.181 52.037 -0.025 0.000 0.828 367 A CB -0.133 18.821 19.000 -0.076 0.000 1.111 367 A HN 0.936 nan 8.150 nan 0.000 0.498 368 N N -1.819 116.867 118.700 -0.023 0.000 2.725 368 N HA -0.168 4.573 4.740 0.001 0.000 0.251 368 N C -0.066 175.477 175.510 0.055 0.000 1.031 368 N CA 0.998 54.053 53.050 0.008 0.000 0.720 368 N CB -1.777 36.707 38.487 -0.006 0.000 0.930 368 N HN 1.149 nan 8.380 nan 0.000 0.543 369 A N 0.075 122.958 122.820 0.106 0.000 2.310 369 A HA 0.447 4.768 4.320 0.001 0.000 0.299 369 A C 0.642 178.296 177.584 0.117 0.000 1.147 369 A CA -0.466 51.637 52.037 0.109 0.000 0.818 369 A CB 1.274 20.352 19.000 0.130 0.000 1.096 369 A HN 0.183 nan 8.150 nan 0.000 0.495 370 K N 1.734 122.181 120.400 0.080 0.000 2.156 370 K HA 0.534 4.855 4.320 0.001 0.000 0.271 370 K C -0.605 176.024 176.600 0.049 0.000 0.995 370 K CA -0.190 56.135 56.287 0.065 0.000 0.890 370 K CB 1.205 33.729 32.500 0.041 0.000 1.073 370 K HN 0.693 nan 8.250 nan 0.000 0.454 371 V N 1.369 121.300 119.914 0.028 0.000 2.815 371 V HA 0.577 4.698 4.120 0.001 0.000 0.314 371 V C -0.899 175.172 176.094 -0.038 0.000 1.064 371 V CA -1.159 61.136 62.300 -0.009 0.000 0.952 371 V CB 1.904 33.698 31.823 -0.049 0.000 1.020 371 V HN 0.443 nan 8.190 nan 0.000 0.439 372 L N 4.675 125.873 121.223 -0.041 0.000 2.319 372 L HA 0.608 4.949 4.340 0.001 0.000 0.281 372 L C -0.564 176.263 176.870 -0.071 0.000 1.005 372 L CA -0.310 54.500 54.840 -0.049 0.000 0.828 372 L CB 1.331 43.372 42.059 -0.029 0.000 1.227 372 L HN 0.570 nan 8.230 nan 0.000 0.415 373 I N 2.488 123.001 120.570 -0.095 0.000 2.530 373 I HA 0.457 4.628 4.170 0.001 0.000 0.297 373 I C 0.069 176.119 176.117 -0.111 0.000 1.011 373 I CA -0.526 60.706 61.300 -0.113 0.000 1.107 373 I CB 2.318 40.224 38.000 -0.156 0.000 1.285 373 I HN 0.620 nan 8.210 nan 0.000 0.436 374 E N 5.257 125.393 120.200 -0.106 0.000 2.256 374 E HA 0.690 5.041 4.350 0.001 0.000 0.268 374 E C -1.845 174.682 176.600 -0.122 0.000 0.877 374 E CA -0.497 55.836 56.400 -0.112 0.000 0.757 374 E CB 2.047 31.700 29.700 -0.079 0.000 1.183 374 E HN 0.369 nan 8.360 nan 0.000 0.418 375 L N 2.222 123.350 121.223 -0.160 0.000 2.303 375 L HA 0.521 4.861 4.340 0.001 0.000 0.256 375 L C -0.563 176.209 176.870 -0.162 0.000 1.034 375 L CA -0.739 54.008 54.840 -0.155 0.000 0.832 375 L CB 1.863 43.811 42.059 -0.184 0.000 1.403 375 L HN 0.520 nan 8.230 nan 0.000 0.419 376 E N 2.147 122.267 120.200 -0.134 0.000 2.675 376 E HA 0.339 4.690 4.350 0.001 0.000 0.236 376 E C -2.640 173.882 176.600 -0.130 0.000 1.059 376 E CA -1.726 54.596 56.400 -0.130 0.000 0.775 376 E CB 1.473 31.122 29.700 -0.085 0.000 1.356 376 E HN 0.312 nan 8.360 nan 0.000 0.403 377 P HA 0.221 nan 4.420 nan 0.000 0.274 377 P C -2.584 174.657 177.300 -0.098 0.000 1.237 377 P CA -1.450 61.603 63.100 -0.078 0.000 0.793 377 P CB 0.726 32.414 31.700 -0.021 0.000 0.977 378 P HA 0.073 nan 4.420 nan 0.000 0.270 378 P C -0.196 177.061 177.300 -0.071 0.000 1.223 378 P CA 0.121 63.211 63.100 -0.017 0.000 0.785 378 P CB 0.312 32.049 31.700 0.062 0.000 0.923 379 F N 0.399 120.366 119.950 0.028 0.000 2.450 379 F HA 0.388 4.915 4.527 0.001 0.000 0.339 379 F C 1.893 177.669 175.800 -0.039 0.000 1.146 379 F CA 2.087 60.081 58.000 -0.010 0.000 1.267 379 F CB -0.228 38.765 39.000 -0.012 0.000 1.178 379 F HN 0.768 nan 8.300 nan 0.000 0.585 380 G N 2.096 110.940 108.800 0.072 0.000 2.498 380 G HA2 -0.204 3.757 3.960 0.001 0.000 0.245 380 G HA3 -0.204 3.757 3.960 0.001 0.000 0.245 380 G C -1.167 173.669 174.900 -0.107 0.000 1.204 380 G CA -0.469 44.616 45.100 -0.024 0.000 0.933 380 G HN 0.575 nan 8.290 nan 0.000 0.574 381 D N 1.608 122.040 120.400 0.053 0.000 2.232 381 D HA 0.610 5.250 4.640 0.001 0.000 0.242 381 D C 0.663 176.992 176.300 0.049 0.000 1.093 381 D CA 0.738 54.753 54.000 0.026 0.000 0.845 381 D CB 1.488 42.387 40.800 0.166 0.000 1.124 381 D HN 0.831 nan 8.370 nan 0.000 0.467 382 S N 1.460 117.174 115.700 0.023 0.000 2.851 382 S HA 0.665 5.135 4.470 0.001 0.000 0.313 382 S C -1.003 173.771 174.600 0.290 0.000 1.163 382 S CA -0.751 57.558 58.200 0.183 0.000 0.850 382 S CB 1.540 64.837 63.200 0.162 0.000 1.245 382 S HN 0.460 nan 8.310 nan 0.000 0.558 383 Y N -0.840 119.507 120.300 0.079 0.000 2.605 383 Y HA 0.663 5.213 4.550 0.001 0.000 0.343 383 Y C -0.814 175.146 175.900 0.100 0.000 1.036 383 Y CA -1.262 56.904 58.100 0.111 0.000 1.065 383 Y CB 1.930 40.448 38.460 0.097 0.000 1.288 383 Y HN 0.481 nan 8.280 nan 0.000 0.481 384 I N 3.386 124.064 120.570 0.180 0.000 2.521 384 I HA 0.215 4.386 4.170 0.001 0.000 0.277 384 I C -0.917 175.310 176.117 0.183 0.000 1.054 384 I CA -0.542 60.829 61.300 0.118 0.000 1.117 384 I CB 0.912 38.924 38.000 0.020 0.000 1.217 384 I HN 0.221 nan 8.210 nan 0.000 0.469 385 V N 7.076 127.084 119.914 0.157 0.000 2.498 385 V HA 0.459 4.580 4.120 0.001 0.000 0.279 385 V C 0.300 176.444 176.094 0.083 0.000 1.048 385 V CA -0.224 62.164 62.300 0.147 0.000 0.967 385 V CB 2.082 33.973 31.823 0.114 0.000 0.988 385 V HN 0.407 nan 8.190 nan 0.000 0.473 386 V N 3.809 123.783 119.914 0.100 0.000 3.040 386 V HA 0.927 5.047 4.120 0.001 0.000 0.312 386 V C 0.654 176.786 176.094 0.063 0.000 1.115 386 V CA 0.137 62.428 62.300 -0.015 0.000 0.998 386 V CB 1.511 33.274 31.823 -0.100 0.000 1.042 386 V HN 1.199 nan 8.190 nan 0.000 0.433 387 G N 2.274 111.108 108.800 0.058 0.000 2.668 387 G HA2 -0.096 3.865 3.960 0.001 0.000 0.266 387 G HA3 -0.096 3.865 3.960 0.001 0.000 0.266 387 G C -0.320 174.665 174.900 0.142 0.000 1.328 387 G CA 0.760 46.009 45.100 0.248 0.000 0.911 387 G HN 0.890 nan 8.290 nan 0.000 0.567 388 R N -1.447 119.137 120.500 0.140 0.000 2.907 388 R HA 0.568 4.908 4.340 0.001 0.000 0.266 388 R C 1.132 177.480 176.300 0.079 0.000 1.031 388 R CA 0.982 57.137 56.100 0.092 0.000 0.904 388 R CB 0.432 30.772 30.300 0.067 0.000 1.358 388 R HN 2.748 nan 8.270 nan 0.000 0.438 389 G N 1.357 110.191 108.800 0.058 0.000 2.596 389 G HA2 -0.348 3.613 3.960 0.001 0.000 0.295 389 G HA3 -0.348 3.613 3.960 0.001 0.000 0.295 389 G C 0.007 174.937 174.900 0.049 0.000 1.240 389 G CA 0.711 45.838 45.100 0.045 0.000 0.985 389 G HN 0.620 nan 8.290 nan 0.000 0.555 390 E N 1.259 121.483 120.200 0.041 0.000 2.403 390 E HA 0.138 4.488 4.350 0.001 0.000 0.188 390 E C 1.506 178.135 176.600 0.049 0.000 1.056 390 E CA 0.285 56.709 56.400 0.040 0.000 0.892 390 E CB 0.225 29.941 29.700 0.026 0.000 1.049 390 E HN 0.416 nan 8.360 nan 0.000 0.465 391 Q N -0.346 119.493 119.800 0.065 0.000 2.246 391 Q HA 0.059 4.400 4.340 0.001 0.000 0.222 391 Q C 0.411 176.488 176.000 0.129 0.000 0.851 391 Q CA 0.042 55.895 55.803 0.084 0.000 0.945 391 Q CB -0.025 28.761 28.738 0.080 0.000 1.122 391 Q HN 0.177 nan 8.270 nan 0.000 0.508 392 Q N 1.947 121.818 119.800 0.118 0.000 2.315 392 Q HA 0.230 4.570 4.340 0.001 0.000 0.289 392 Q C -0.697 175.400 176.000 0.161 0.000 1.044 392 Q CA 0.138 56.022 55.803 0.135 0.000 0.920 392 Q CB 0.338 29.140 28.738 0.107 0.000 1.214 392 Q HN 0.254 nan 8.270 nan 0.000 0.392 393 I N 0.482 121.175 120.570 0.205 0.000 2.533 393 I HA 0.563 4.734 4.170 0.001 0.000 0.290 393 I C -1.606 174.678 176.117 0.278 0.000 1.056 393 I CA -0.870 60.586 61.300 0.260 0.000 1.057 393 I CB 2.289 40.519 38.000 0.384 0.000 1.240 393 I HN 0.536 nan 8.210 nan 0.000 0.423 394 N N 3.940 122.786 118.700 0.243 0.000 2.346 394 N HA 0.430 5.171 4.740 0.001 0.000 0.289 394 N C -1.281 174.327 175.510 0.164 0.000 1.027 394 N CA -0.706 52.509 53.050 0.274 0.000 0.864 394 N CB 1.268 39.968 38.487 0.355 0.000 1.370 394 N HN 0.710 nan 8.380 nan 0.000 0.481 395 H N 1.646 120.668 119.070 -0.080 0.000 2.646 395 H HA 0.117 4.673 4.556 0.001 0.000 0.328 395 H C -0.868 174.161 175.328 -0.499 0.000 0.998 395 H CA -0.448 55.437 56.048 -0.273 0.000 1.225 395 H CB 0.570 30.090 29.762 -0.403 0.000 1.457 395 H HN 0.649 nan 8.280 nan 0.000 0.505 396 H N 6.130 124.714 119.070 -0.811 0.000 2.929 396 H HA -0.063 4.494 4.556 0.001 0.000 0.317 396 H C -0.918 174.340 175.328 -0.116 0.000 1.031 396 H CA 0.168 55.652 56.048 -0.941 0.000 1.466 396 H CB 0.329 29.731 29.762 -0.599 0.000 1.482 396 H HN 0.629 nan 8.280 nan 0.000 0.561 397 W N 7.773 128.735 121.300 -0.562 0.000 2.362 397 W HA 0.175 4.836 4.660 0.001 0.000 0.316 397 W C -1.297 175.041 176.519 -0.300 0.000 1.024 397 W CA -0.899 56.289 57.345 -0.260 0.000 1.270 397 W CB 0.616 29.984 29.460 -0.154 0.000 1.273 397 W HN 0.729 nan 8.180 nan 0.000 0.424 398 H N 5.261 123.662 119.070 -1.114 0.000 2.705 398 H HA 0.214 4.770 4.556 0.001 0.000 0.291 398 H C -0.703 173.970 175.328 -1.093 0.000 1.085 398 H CA 0.261 55.814 56.048 -0.825 0.000 1.357 398 H CB 0.936 30.458 29.762 -0.399 0.000 1.419 398 H HN 0.321 nan 8.280 nan 0.000 0.462 399 K N 4.264 124.076 120.400 -0.980 0.000 2.235 399 K HA 0.328 4.649 4.320 0.001 0.000 0.266 399 K C 0.086 176.443 176.600 -0.405 0.000 0.980 399 K CA -0.641 55.328 56.287 -0.530 0.000 0.849 399 K CB 1.154 33.554 32.500 -0.166 0.000 1.098 399 K HN 0.634 nan 8.250 nan 0.000 0.445 400 S N 0.000 115.571 115.700 -0.215 0.000 2.498 400 S HA 0.000 4.471 4.470 0.001 0.000 0.327 400 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 400 S CB 0.000 63.211 63.200 0.018 0.000 0.593 400 S HN 0.000 nan 8.310 nan 0.000 0.517