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_B 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 0.000 174.299 174.700 -0.668 0.000 1.109 300 T CA 0.000 61.905 62.100 -0.325 0.000 1.349 300 T CB 0.000 68.748 68.868 -0.200 0.000 0.612 301 T N 2.383 116.659 114.554 -0.464 0.000 2.771 301 T HA 0.565 4.916 4.350 0.001 0.000 0.291 301 T C -1.192 173.307 174.700 -0.334 0.000 0.954 301 T CA -0.244 61.626 62.100 -0.383 0.000 1.045 301 T CB -0.128 68.652 68.868 -0.146 0.000 0.917 301 T HN 0.388 nan 8.240 nan 0.000 0.484 302 Y N 1.340 121.710 120.300 0.116 0.000 2.328 302 Y HA 0.615 5.165 4.550 0.001 0.000 0.336 302 Y C 0.727 176.683 175.900 0.092 0.000 0.960 302 Y CA -1.290 56.893 58.100 0.139 0.000 1.134 302 Y CB 1.231 39.905 38.460 0.356 0.000 1.166 302 Y HN 0.799 nan 8.280 nan 0.000 0.464 303 G N 1.139 110.028 108.800 0.149 0.000 2.557 303 G HA2 0.465 4.426 3.960 0.001 0.000 0.302 303 G HA3 0.465 4.426 3.960 0.001 0.000 0.302 303 G C -0.543 174.343 174.900 -0.022 0.000 1.311 303 G CA -0.789 44.350 45.100 0.066 0.000 1.030 303 G HN 0.567 nan 8.290 nan 0.000 0.509 304 V N -1.106 118.792 119.914 -0.027 0.000 3.237 304 V HA 0.223 4.344 4.120 0.001 0.000 0.305 304 V C 0.386 176.429 176.094 -0.086 0.000 1.096 304 V CA -0.610 61.645 62.300 -0.075 0.000 1.130 304 V CB 0.627 32.434 31.823 -0.027 0.000 1.048 304 V HN 0.748 nan 8.190 nan 0.000 0.484 305 c N 5.152 123.689 118.600 -0.105 0.000 2.585 305 c HA 0.341 4.911 4.570 0.001 0.000 0.406 305 c C 1.816 175.964 174.090 0.097 0.000 1.312 305 c CA 0.167 56.450 56.329 -0.077 0.000 1.924 305 c CB -0.051 42.332 42.510 -0.210 0.000 2.578 305 c HN 1.117 nan 8.230 nan 0.000 0.580 306 S N 3.537 119.321 115.700 0.140 0.000 2.317 306 S HA -0.001 4.469 4.470 0.001 0.000 0.212 306 S C 0.830 175.511 174.600 0.135 0.000 1.030 306 S CA 0.580 58.852 58.200 0.120 0.000 0.970 306 S CB -0.262 62.984 63.200 0.076 0.000 0.928 306 S HN 0.729 nan 8.310 nan 0.000 0.451 307 K N 2.329 122.801 120.400 0.119 0.000 2.339 307 K HA 0.449 4.769 4.320 0.001 0.000 0.260 307 K C 0.406 176.995 176.600 -0.019 0.000 0.989 307 K CA 0.502 56.736 56.287 -0.088 0.000 0.888 307 K CB -0.218 31.995 32.500 -0.478 0.000 0.983 307 K HN 0.522 nan 8.250 nan 0.000 0.515 308 A N 0.873 123.607 122.820 -0.143 0.000 2.264 308 A HA 0.635 4.955 4.320 0.001 0.000 0.304 308 A C -0.697 176.752 177.584 -0.226 0.000 1.100 308 A CA -0.433 51.577 52.037 -0.046 0.000 0.839 308 A CB 0.211 19.212 19.000 0.002 0.000 1.121 308 A HN 0.415 nan 8.150 nan 0.000 0.496 309 F N -0.051 119.904 119.950 0.007 0.000 2.507 309 F HA 0.597 5.125 4.527 0.002 0.000 0.327 309 F C 0.490 176.208 175.800 -0.137 0.000 1.068 309 F CA -0.481 57.493 58.000 -0.043 0.000 0.965 309 F CB 1.912 40.844 39.000 -0.113 0.000 1.192 309 F HN 0.565 nan 8.300 nan 0.000 0.476 310 K N 1.530 121.967 120.400 0.061 0.000 2.259 310 K HA 0.553 4.873 4.320 0.001 0.000 0.252 310 K C -1.669 174.941 176.600 0.018 0.000 0.936 310 K CA -0.556 55.745 56.287 0.023 0.000 0.810 310 K CB 0.990 33.515 32.500 0.042 0.000 1.143 310 K HN 0.411 nan 8.250 nan 0.000 0.427 311 F N 3.806 123.828 119.950 0.119 0.000 2.410 311 F HA 0.295 4.822 4.527 0.001 0.000 0.348 311 F C 0.020 175.873 175.800 0.088 0.000 1.106 311 F CA -0.503 57.562 58.000 0.108 0.000 1.163 311 F CB 0.877 39.957 39.000 0.133 0.000 1.129 311 F HN 0.237 nan 8.300 nan 0.000 0.516 312 L N 4.621 126.022 121.223 0.296 0.000 2.335 312 L HA 0.581 4.922 4.340 0.001 0.000 0.268 312 L C 0.564 177.524 176.870 0.150 0.000 1.037 312 L CA -0.389 54.556 54.840 0.176 0.000 0.895 312 L CB 0.194 42.328 42.059 0.124 0.000 1.266 312 L HN 0.900 nan 8.230 nan 0.000 0.439 313 G N 2.594 111.476 108.800 0.136 0.000 2.527 313 G HA2 -0.194 3.767 3.960 0.001 0.000 0.227 313 G HA3 -0.194 3.767 3.960 0.001 0.000 0.227 313 G C -0.304 174.648 174.900 0.086 0.000 1.291 313 G CA -0.270 44.888 45.100 0.097 0.000 0.904 313 G HN 0.575 nan 8.290 nan 0.000 0.577 314 T N -0.415 114.168 114.554 0.048 0.000 2.908 314 T HA 0.726 5.077 4.350 0.001 0.000 0.290 314 T C -2.628 172.006 174.700 -0.109 0.000 1.034 314 T CA -1.043 61.048 62.100 -0.015 0.000 1.010 314 T CB 1.980 70.914 68.868 0.110 0.000 1.068 314 T HN 0.599 nan 8.240 nan 0.000 0.481 315 P HA 0.369 nan 4.420 nan 0.000 0.269 315 P C -1.108 176.099 177.300 -0.156 0.000 1.205 315 P CA -0.249 62.644 63.100 -0.345 0.000 0.780 315 P CB 0.172 31.442 31.700 -0.716 0.000 0.858 316 A N 1.085 123.801 122.820 -0.174 0.000 2.343 316 A HA 0.356 4.677 4.320 0.001 0.000 0.308 316 A C -0.394 177.184 177.584 -0.011 0.000 1.092 316 A CA -0.535 51.486 52.037 -0.026 0.000 0.751 316 A CB 0.602 19.586 19.000 -0.026 0.000 1.203 316 A HN 0.488 nan 8.150 nan 0.000 0.452 317 D N 1.622 122.123 120.400 0.168 0.000 2.400 317 D HA 0.180 4.820 4.640 0.001 0.000 0.238 317 D C 1.340 177.693 176.300 0.090 0.000 1.157 317 D CA 1.244 55.361 54.000 0.195 0.000 0.889 317 D CB 1.133 42.076 40.800 0.237 0.000 1.199 317 D HN 0.602 nan 8.370 nan 0.000 0.436 318 T N -0.705 113.907 114.554 0.097 0.000 2.989 318 T HA 0.317 4.668 4.350 0.001 0.000 0.250 318 T C 1.285 176.197 174.700 0.352 0.000 0.981 318 T CA 0.574 62.751 62.100 0.129 0.000 0.980 318 T CB 0.365 69.177 68.868 -0.094 0.000 1.133 318 T HN 0.651 nan 8.240 nan 0.000 0.489 319 G N 1.385 110.358 108.800 0.288 0.000 2.131 319 G HA2 -0.156 3.804 3.960 0.001 0.000 0.201 319 G HA3 -0.156 3.804 3.960 0.001 0.000 0.201 319 G C 0.061 174.985 174.900 0.040 0.000 1.000 319 G CA 0.226 45.414 45.100 0.147 0.000 0.680 319 G HN 0.687 nan 8.290 nan 0.000 0.514 320 H N -0.963 118.112 119.070 0.008 0.000 2.916 320 H HA 0.455 5.011 4.556 0.001 0.000 0.262 320 H C 1.774 177.098 175.328 -0.006 0.000 1.178 320 H CA -0.025 56.025 56.048 0.003 0.000 1.090 320 H CB 0.659 30.414 29.762 -0.011 0.000 1.657 320 H HN 1.286 nan 8.280 nan 0.000 0.601 321 G N 1.521 110.381 108.800 0.101 0.000 2.198 321 G HA2 -0.303 3.658 3.960 0.001 0.000 0.260 321 G HA3 -0.303 3.658 3.960 0.001 0.000 0.260 321 G C 0.538 175.405 174.900 -0.055 0.000 1.025 321 G CA 0.860 45.953 45.100 -0.011 0.000 0.769 321 G HN 0.747 nan 8.290 nan 0.000 0.507 322 T N -3.981 110.566 114.554 -0.013 0.000 2.864 322 T HA 0.812 5.163 4.350 0.001 0.000 0.289 322 T C -0.518 174.093 174.700 -0.149 0.000 1.082 322 T CA -0.287 61.753 62.100 -0.100 0.000 1.009 322 T CB 2.929 71.736 68.868 -0.102 0.000 1.234 322 T HN 1.462 nan 8.240 nan 0.000 0.526 323 V N 0.438 120.182 119.914 -0.285 0.000 2.925 323 V HA 0.793 4.914 4.120 0.001 0.000 0.311 323 V C -1.302 174.591 176.094 -0.336 0.000 1.104 323 V CA -0.616 61.442 62.300 -0.404 0.000 0.954 323 V CB 2.100 33.368 31.823 -0.925 0.000 1.022 323 V HN 1.016 nan 8.190 nan 0.000 0.427 324 V N 6.200 125.948 119.914 -0.277 0.000 2.715 324 V HA 0.738 4.859 4.120 0.001 0.000 0.310 324 V C -0.502 175.485 176.094 -0.179 0.000 1.054 324 V CA -0.454 61.727 62.300 -0.198 0.000 0.928 324 V CB 1.679 33.417 31.823 -0.142 0.000 1.007 324 V HN 0.958 nan 8.190 nan 0.000 0.437 325 L N 0.798 121.952 121.223 -0.115 0.000 2.568 325 L HA 0.798 5.139 4.340 0.001 0.000 0.257 325 L C -0.863 176.013 176.870 0.010 0.000 1.024 325 L CA -0.673 54.139 54.840 -0.047 0.000 0.854 325 L CB 2.101 44.149 42.059 -0.019 0.000 1.460 325 L HN 0.616 nan 8.230 nan 0.000 0.409 326 E N 0.746 120.985 120.200 0.066 0.000 2.263 326 E HA 0.814 5.164 4.350 0.001 0.000 0.264 326 E C -1.722 174.952 176.600 0.123 0.000 0.923 326 E CA -0.655 55.788 56.400 0.073 0.000 0.802 326 E CB 2.058 31.796 29.700 0.064 0.000 1.228 326 E HN 0.615 nan 8.360 nan 0.000 0.417 327 L N 1.044 122.324 121.223 0.095 0.000 2.357 327 L HA 0.501 4.842 4.340 0.001 0.000 0.244 327 L C -1.003 175.945 176.870 0.130 0.000 1.115 327 L CA -0.740 54.165 54.840 0.108 0.000 0.919 327 L CB 1.717 43.824 42.059 0.079 0.000 1.532 327 L HN 0.546 nan 8.230 nan 0.000 0.416 328 Q N -0.168 119.728 119.800 0.161 0.000 2.284 328 Q HA 0.363 4.704 4.340 0.001 0.000 0.269 328 Q C -2.132 173.934 176.000 0.110 0.000 1.026 328 Q CA -0.671 55.204 55.803 0.120 0.000 0.831 328 Q CB 2.160 30.934 28.738 0.060 0.000 1.322 328 Q HN 0.529 nan 8.270 nan 0.000 0.419 329 Y N 2.884 123.106 120.300 -0.130 0.000 2.404 329 Y HA 0.263 4.814 4.550 0.001 0.000 0.344 329 Y C 0.612 176.323 175.900 -0.315 0.000 0.970 329 Y CA 0.092 57.947 58.100 -0.409 0.000 1.180 329 Y CB 1.381 39.606 38.460 -0.392 0.000 1.138 329 Y HN 0.745 nan 8.280 nan 0.000 0.510 330 T N 3.741 117.850 114.554 -0.741 0.000 3.051 330 T HA 0.018 4.368 4.350 0.001 0.000 0.269 330 T C 0.970 175.163 174.700 -0.844 0.000 1.127 330 T CA 1.038 62.772 62.100 -0.609 0.000 1.107 330 T CB -0.371 68.244 68.868 -0.422 0.000 0.898 330 T HN 0.826 nan 8.240 nan 0.000 0.517 331 G N 0.897 108.616 108.800 -1.802 0.000 2.616 331 G HA2 0.378 4.339 3.960 0.001 0.000 0.268 331 G HA3 0.378 4.339 3.960 0.001 0.000 0.268 331 G C 0.838 175.406 174.900 -0.555 0.000 1.213 331 G CA 0.216 44.534 45.100 -1.303 0.000 0.926 331 G HN 0.326 nan 8.290 nan 0.000 0.523 332 T N -3.013 111.416 114.554 -0.207 0.000 3.041 332 T HA 0.078 4.429 4.350 0.001 0.000 0.276 332 T C 0.473 175.185 174.700 0.021 0.000 0.948 332 T CA 0.485 62.545 62.100 -0.067 0.000 0.885 332 T CB 0.152 68.974 68.868 -0.078 0.000 1.175 332 T HN 0.504 nan 8.240 nan 0.000 0.529 333 D N 3.084 123.520 120.400 0.060 0.000 2.669 333 D HA 0.276 4.916 4.640 0.001 0.000 0.229 333 D C 1.298 177.653 176.300 0.092 0.000 1.092 333 D CA 0.520 54.567 54.000 0.078 0.000 1.175 333 D CB -0.791 40.060 40.800 0.085 0.000 1.133 333 D HN 0.596 nan 8.370 nan 0.000 0.471 334 G N 2.851 111.695 108.800 0.074 0.000 2.551 334 G HA2 -0.294 3.667 3.960 0.001 0.000 0.383 334 G HA3 -0.294 3.667 3.960 0.001 0.000 0.383 334 G C -2.333 172.587 174.900 0.033 0.000 1.370 334 G CA -0.500 44.640 45.100 0.067 0.000 0.940 334 G HN 0.453 nan 8.290 nan 0.000 0.524 335 P HA 0.476 nan 4.420 nan 0.000 0.275 335 P C 0.095 177.232 177.300 -0.271 0.000 1.227 335 P CA 0.418 63.435 63.100 -0.138 0.000 0.781 335 P CB 0.844 32.408 31.700 -0.226 0.000 0.906 336 c N 0.618 118.860 118.600 -0.597 0.000 3.312 336 c HA 0.585 5.155 4.570 0.001 0.000 0.332 336 c C -0.752 172.472 174.090 -1.443 0.000 1.340 336 c CA -1.257 54.541 56.329 -0.884 0.000 1.265 336 c CB 1.059 43.300 42.510 -0.447 0.000 1.563 336 c HN 0.537 nan 8.230 nan 0.000 0.471 337 K N 1.517 121.141 120.400 -1.293 0.000 2.297 337 K HA 0.546 4.866 4.320 0.001 0.000 0.286 337 K C -0.423 175.958 176.600 -0.365 0.000 1.053 337 K CA -0.268 55.557 56.287 -0.770 0.000 0.940 337 K CB 0.845 33.226 32.500 -0.199 0.000 1.019 337 K HN 0.660 nan 8.250 nan 0.000 0.475 338 V N 7.290 127.023 119.914 -0.301 0.000 2.521 338 V HA 0.130 4.250 4.120 0.001 0.000 0.286 338 V C -2.090 173.805 176.094 -0.332 0.000 1.034 338 V CA -1.448 60.608 62.300 -0.408 0.000 1.045 338 V CB 0.728 32.236 31.823 -0.524 0.000 0.974 338 V HN 0.811 nan 8.190 nan 0.000 0.480 339 P HA 0.453 nan 4.420 nan 0.000 0.280 339 P C -0.611 176.545 177.300 -0.240 0.000 1.386 339 P CA 0.060 63.045 63.100 -0.191 0.000 0.899 339 P CB 0.448 32.090 31.700 -0.097 0.000 1.098 340 I N 2.580 123.034 120.570 -0.193 0.000 2.512 340 I HA 0.479 4.649 4.170 0.001 0.000 0.287 340 I C -0.803 175.259 176.117 -0.092 0.000 1.069 340 I CA -0.336 60.864 61.300 -0.167 0.000 1.056 340 I CB 1.535 39.407 38.000 -0.214 0.000 1.229 340 I HN 0.288 nan 8.210 nan 0.000 0.429 341 S N 3.786 119.454 115.700 -0.054 0.000 2.661 341 S HA 0.593 5.064 4.470 0.001 0.000 0.285 341 S C -0.799 173.798 174.600 -0.005 0.000 1.138 341 S CA -0.780 57.403 58.200 -0.028 0.000 0.855 341 S CB 1.847 65.039 63.200 -0.014 0.000 1.136 341 S HN 0.527 nan 8.310 nan 0.000 0.484 342 S N 0.644 116.343 115.700 -0.001 0.000 2.456 342 S HA 0.692 5.163 4.470 0.001 0.000 0.316 342 S C -0.320 174.309 174.600 0.048 0.000 1.089 342 S CA -0.516 57.694 58.200 0.016 0.000 1.101 342 S CB 0.066 63.255 63.200 -0.019 0.000 0.995 342 S HN 1.263 nan 8.310 nan 0.000 0.468 343 V N 2.628 122.601 119.914 0.097 0.000 3.103 343 V HA 0.947 5.068 4.120 0.001 0.000 0.318 343 V C 0.841 177.028 176.094 0.154 0.000 1.114 343 V CA -0.193 62.174 62.300 0.113 0.000 1.020 343 V CB 1.066 32.958 31.823 0.115 0.000 1.085 343 V HN 0.851 nan 8.190 nan 0.000 0.446 344 A N 1.544 124.448 122.820 0.139 0.000 1.956 344 A HA 0.521 4.842 4.320 0.001 0.000 0.212 344 A C 1.240 178.964 177.584 0.234 0.000 1.188 344 A CA 0.992 53.118 52.037 0.150 0.000 0.675 344 A CB -0.414 18.647 19.000 0.100 0.000 0.845 344 A HN 1.681 nan 8.150 nan 0.000 0.455 345 S N -2.323 113.506 115.700 0.215 0.000 2.685 345 S HA 0.594 5.065 4.470 0.001 0.000 0.282 345 S C 0.002 174.630 174.600 0.047 0.000 1.159 345 S CA -0.564 57.763 58.200 0.211 0.000 0.833 345 S CB 0.602 63.880 63.200 0.130 0.000 1.151 345 S HN 0.133 nan 8.310 nan 0.000 0.485 346 L N 0.903 122.071 121.223 -0.092 0.000 2.612 346 L HA 0.261 4.602 4.340 0.001 0.000 0.230 346 L C 0.825 177.651 176.870 -0.072 0.000 1.140 346 L CA 0.245 54.966 54.840 -0.199 0.000 0.896 346 L CB -0.942 40.935 42.059 -0.303 0.000 1.065 346 L HN 0.615 nan 8.230 nan 0.000 0.447 347 N N -0.660 118.030 118.700 -0.016 0.000 2.348 347 N HA -0.007 4.733 4.740 0.001 0.000 0.183 347 N C -0.169 175.346 175.510 0.009 0.000 1.094 347 N CA 0.144 53.194 53.050 -0.000 0.000 0.885 347 N CB 0.531 39.027 38.487 0.015 0.000 1.065 347 N HN 0.151 nan 8.380 nan 0.000 0.472 348 D N -0.145 120.267 120.400 0.019 0.000 2.736 348 D HA 0.180 4.821 4.640 0.001 0.000 0.243 348 D C -0.370 175.948 176.300 0.030 0.000 1.304 348 D CA -0.411 53.603 54.000 0.024 0.000 0.934 348 D CB 0.999 41.818 40.800 0.032 0.000 1.382 348 D HN -0.090 nan 8.370 nan 0.000 0.571 349 L N 2.556 123.792 121.223 0.021 0.000 2.629 349 L HA 0.199 4.540 4.340 0.001 0.000 0.230 349 L C 0.483 177.369 176.870 0.026 0.000 1.151 349 L CA -0.085 54.770 54.840 0.024 0.000 0.924 349 L CB -0.345 41.722 42.059 0.013 0.000 1.137 349 L HN 0.401 nan 8.230 nan 0.000 0.457 350 T N 2.459 117.030 114.554 0.028 0.000 2.736 350 T HA 0.063 4.414 4.350 0.001 0.000 0.275 350 T C -2.191 172.525 174.700 0.027 0.000 0.962 350 T CA -0.758 61.357 62.100 0.025 0.000 1.214 350 T CB -0.193 68.691 68.868 0.025 0.000 0.904 350 T HN -0.010 nan 8.240 nan 0.000 0.529 351 P HA -0.009 nan 4.420 nan 0.000 0.253 351 P C 0.807 178.119 177.300 0.019 0.000 1.159 351 P CA 0.175 63.286 63.100 0.017 0.000 0.779 351 P CB 0.145 31.848 31.700 0.006 0.000 0.745 352 V N 1.649 121.578 119.914 0.025 0.000 3.578 352 V HA 0.447 4.567 4.120 0.001 0.000 0.290 352 V C 0.794 176.898 176.094 0.017 0.000 1.376 352 V CA 0.565 62.881 62.300 0.026 0.000 1.083 352 V CB 0.123 31.969 31.823 0.039 0.000 0.911 352 V HN 0.458 nan 8.190 nan 0.000 0.433 353 G N 1.029 109.831 108.800 0.003 0.000 2.735 353 G HA2 0.716 4.677 3.960 0.001 0.000 0.301 353 G HA3 0.716 4.677 3.960 0.001 0.000 0.301 353 G C -0.854 174.033 174.900 -0.022 0.000 1.279 353 G CA -1.171 43.920 45.100 -0.016 0.000 1.019 353 G HN 0.626 nan 8.290 nan 0.000 0.497 354 R N -0.761 119.718 120.500 -0.035 0.000 2.599 354 R HA 0.592 4.933 4.340 0.001 0.000 0.295 354 R C -1.428 174.840 176.300 -0.053 0.000 0.963 354 R CA -0.860 55.220 56.100 -0.034 0.000 0.883 354 R CB 1.451 31.738 30.300 -0.021 0.000 1.171 354 R HN 0.204 nan 8.270 nan 0.000 0.450 355 L N 4.516 125.709 121.223 -0.049 0.000 2.433 355 L HA 0.083 4.423 4.340 0.001 0.000 0.284 355 L C 1.217 178.053 176.870 -0.056 0.000 1.120 355 L CA 0.167 54.970 54.840 -0.061 0.000 0.879 355 L CB 1.119 43.145 42.059 -0.054 0.000 1.232 355 L HN 0.723 nan 8.230 nan 0.000 0.454 356 V N 1.342 121.214 119.914 -0.069 0.000 2.220 356 V HA -0.224 3.897 4.120 0.001 0.000 0.246 356 V C 1.206 177.266 176.094 -0.058 0.000 1.049 356 V CA 1.570 63.833 62.300 -0.061 0.000 1.003 356 V CB -0.606 31.171 31.823 -0.078 0.000 0.634 356 V HN 0.806 nan 8.190 nan 0.000 0.444 357 T N 2.745 117.257 114.554 -0.069 0.000 2.800 357 T HA 0.185 4.536 4.350 0.001 0.000 0.266 357 T C -0.085 174.586 174.700 -0.048 0.000 0.939 357 T CA 0.002 62.066 62.100 -0.059 0.000 1.199 357 T CB -0.177 68.652 68.868 -0.066 0.000 0.899 357 T HN 0.159 nan 8.240 nan 0.000 0.555 358 V N 5.752 125.642 119.914 -0.040 0.000 2.572 358 V HA 0.102 4.223 4.120 0.001 0.000 0.291 358 V C 0.992 177.070 176.094 -0.026 0.000 1.039 358 V CA -0.780 61.500 62.300 -0.032 0.000 1.055 358 V CB -0.094 31.711 31.823 -0.031 0.000 0.969 358 V HN 0.947 nan 8.190 nan 0.000 0.482 359 N N 2.990 121.686 118.700 -0.007 0.000 2.610 359 N HA -0.114 4.626 4.740 0.001 0.000 0.271 359 N C -2.561 172.999 175.510 0.083 0.000 1.146 359 N CA 0.030 53.103 53.050 0.038 0.000 0.711 359 N CB -0.509 37.975 38.487 -0.005 0.000 0.883 359 N HN 0.512 nan 8.380 nan 0.000 0.548 360 P HA 0.249 nan 4.420 nan 0.000 0.271 360 P C -0.471 176.911 177.300 0.136 0.000 1.233 360 P CA 0.321 63.443 63.100 0.038 0.000 0.764 360 P CB 0.243 31.903 31.700 -0.066 0.000 0.825 361 F N 2.399 122.285 119.950 -0.107 0.000 2.577 361 F HA 0.372 4.899 4.527 0.001 0.000 0.318 361 F C -0.335 175.401 175.800 -0.108 0.000 1.065 361 F CA -1.010 56.918 58.000 -0.121 0.000 0.929 361 F CB 1.673 40.589 39.000 -0.140 0.000 1.237 361 F HN -0.080 nan 8.300 nan 0.000 0.468 362 V N 3.141 122.962 119.914 -0.154 0.000 2.408 362 V HA 0.120 4.240 4.120 0.001 0.000 0.267 362 V C 0.646 176.727 176.094 -0.021 0.000 1.047 362 V CA 0.138 62.383 62.300 -0.092 0.000 0.937 362 V CB 0.925 32.618 31.823 -0.217 0.000 0.999 362 V HN 0.900 nan 8.190 nan 0.000 0.472 363 S N 3.737 119.454 115.700 0.029 0.000 2.561 363 S HA 0.112 4.583 4.470 0.001 0.000 0.225 363 S C 0.422 175.023 174.600 0.003 0.000 0.977 363 S CA 0.477 58.694 58.200 0.028 0.000 0.926 363 S CB -0.254 62.959 63.200 0.021 0.000 0.769 363 S HN 1.012 nan 8.310 nan 0.000 0.533 364 V N -4.546 115.371 119.914 0.005 0.000 3.253 364 V HA 0.881 5.002 4.120 0.001 0.000 0.300 364 V C 0.470 176.580 176.094 0.027 0.000 1.398 364 V CA -0.697 61.611 62.300 0.014 0.000 1.067 364 V CB 0.933 32.768 31.823 0.020 0.000 1.102 364 V HN 0.029 nan 8.190 nan 0.000 0.455 365 A N -0.320 122.520 122.820 0.033 0.000 2.238 365 A HA 0.315 4.636 4.320 0.001 0.000 0.208 365 A C 0.966 178.567 177.584 0.028 0.000 1.177 365 A CA 0.853 52.913 52.037 0.038 0.000 0.804 365 A CB -0.884 18.138 19.000 0.037 0.000 0.823 365 A HN 1.077 nan 8.150 nan 0.000 0.482 366 T N 2.279 116.849 114.554 0.026 0.000 2.743 366 T HA 0.482 4.833 4.350 0.001 0.000 0.290 366 T C 0.607 175.313 174.700 0.011 0.000 0.908 366 T CA 0.152 62.261 62.100 0.014 0.000 1.092 366 T CB 0.662 69.538 68.868 0.014 0.000 0.882 366 T HN 0.516 nan 8.240 nan 0.000 0.531 367 A N 3.840 126.650 122.820 -0.016 0.000 2.547 367 A HA 0.273 4.594 4.320 0.001 0.000 0.233 367 A C 1.006 178.564 177.584 -0.043 0.000 1.067 367 A CA -0.360 51.643 52.037 -0.056 0.000 0.763 367 A CB -0.473 18.475 19.000 -0.086 0.000 1.007 367 A HN 0.919 nan 8.150 nan 0.000 0.506 368 N N -2.081 116.577 118.700 -0.069 0.000 2.783 368 N HA -0.116 4.625 4.740 0.001 0.000 0.247 368 N C 0.010 175.526 175.510 0.009 0.000 1.089 368 N CA 0.942 53.969 53.050 -0.038 0.000 0.690 368 N CB -1.806 36.660 38.487 -0.035 0.000 0.991 368 N HN 1.232 nan 8.380 nan 0.000 0.552 369 A N 0.366 123.212 122.820 0.043 0.000 2.387 369 A HA 0.427 4.748 4.320 0.001 0.000 0.251 369 A C 0.767 178.393 177.584 0.071 0.000 1.113 369 A CA 0.321 52.398 52.037 0.066 0.000 0.794 369 A CB 0.478 19.538 19.000 0.101 0.000 1.069 369 A HN 0.327 nan 8.150 nan 0.000 0.506 370 K N -0.198 120.240 120.400 0.063 0.000 2.507 370 K HA 0.562 4.883 4.320 0.001 0.000 0.252 370 K C -1.125 175.509 176.600 0.056 0.000 0.943 370 K CA -0.548 55.775 56.287 0.060 0.000 0.808 370 K CB 1.583 34.108 32.500 0.042 0.000 1.142 370 K HN 0.876 nan 8.250 nan 0.000 0.426 371 V N 1.660 121.612 119.914 0.063 0.000 3.126 371 V HA 0.793 4.914 4.120 0.001 0.000 0.314 371 V C -1.366 174.741 176.094 0.022 0.000 1.138 371 V CA -1.051 61.273 62.300 0.039 0.000 1.034 371 V CB 1.820 33.666 31.823 0.039 0.000 1.075 371 V HN 0.850 nan 8.190 nan 0.000 0.442 372 L N 1.978 123.200 121.223 -0.001 0.000 2.472 372 L HA 0.840 5.180 4.340 0.001 0.000 0.260 372 L C -1.642 175.205 176.870 -0.039 0.000 0.963 372 L CA -0.460 54.371 54.840 -0.016 0.000 0.829 372 L CB 1.976 44.025 42.059 -0.017 0.000 1.348 372 L HN 0.834 nan 8.230 nan 0.000 0.408 373 I N 3.078 123.614 120.570 -0.058 0.000 2.644 373 I HA 0.386 4.557 4.170 0.001 0.000 0.291 373 I C -1.173 174.879 176.117 -0.108 0.000 1.180 373 I CA -0.475 60.777 61.300 -0.079 0.000 1.040 373 I CB 2.232 40.178 38.000 -0.089 0.000 1.255 373 I HN 0.608 nan 8.210 nan 0.000 0.422 374 E N 6.151 126.282 120.200 -0.114 0.000 2.151 374 E HA 0.668 5.018 4.350 0.001 0.000 0.275 374 E C -1.789 174.725 176.600 -0.142 0.000 0.936 374 E CA -0.544 55.769 56.400 -0.146 0.000 0.777 374 E CB 1.287 30.899 29.700 -0.147 0.000 1.108 374 E HN 0.393 nan 8.360 nan 0.000 0.401 375 L N 3.237 124.353 121.223 -0.178 0.000 2.333 375 L HA 0.414 4.755 4.340 0.001 0.000 0.263 375 L C -0.467 176.298 176.870 -0.175 0.000 1.014 375 L CA -0.620 54.123 54.840 -0.163 0.000 0.820 375 L CB 1.914 43.867 42.059 -0.176 0.000 1.352 375 L HN 0.608 nan 8.230 nan 0.000 0.421 376 E N 3.744 123.865 120.200 -0.131 0.000 2.101 376 E HA 0.376 4.726 4.350 0.001 0.000 0.260 376 E C -2.499 174.027 176.600 -0.123 0.000 0.897 376 E CA -1.759 54.569 56.400 -0.120 0.000 0.744 376 E CB 1.268 30.927 29.700 -0.068 0.000 1.140 376 E HN 0.300 nan 8.360 nan 0.000 0.419 377 P HA 0.291 nan 4.420 nan 0.000 0.278 377 P C -2.611 174.616 177.300 -0.122 0.000 1.266 377 P CA -1.542 61.480 63.100 -0.129 0.000 0.807 377 P CB 0.899 32.515 31.700 -0.140 0.000 1.094 378 P HA 0.239 nan 4.420 nan 0.000 0.279 378 P C -0.560 176.677 177.300 -0.104 0.000 1.282 378 P CA -0.256 62.832 63.100 -0.020 0.000 0.788 378 P CB 0.437 32.157 31.700 0.032 0.000 1.139 379 F N -0.509 119.422 119.950 -0.033 0.000 2.396 379 F HA 0.482 5.010 4.527 0.003 0.000 0.343 379 F C 1.557 177.285 175.800 -0.120 0.000 1.104 379 F CA 1.762 59.716 58.000 -0.076 0.000 1.161 379 F CB 0.629 39.599 39.000 -0.050 0.000 1.146 379 F HN 0.748 nan 8.300 nan 0.000 0.522 380 G N 3.248 111.961 108.800 -0.145 0.000 2.443 380 G HA2 -0.143 3.818 3.960 0.001 0.000 0.209 380 G HA3 -0.143 3.818 3.960 0.001 0.000 0.209 380 G C -1.504 173.216 174.900 -0.301 0.000 1.176 380 G CA -0.846 44.121 45.100 -0.222 0.000 1.074 380 G HN 0.472 nan 8.290 nan 0.000 0.577 381 D N 1.263 121.633 120.400 -0.051 0.000 2.175 381 D HA 0.657 5.298 4.640 0.001 0.000 0.248 381 D C 0.587 176.818 176.300 -0.115 0.000 1.047 381 D CA 0.745 54.710 54.000 -0.057 0.000 0.883 381 D CB 1.594 42.485 40.800 0.152 0.000 1.180 381 D HN 1.052 nan 8.370 nan 0.000 0.438 382 S N 0.517 116.049 115.700 -0.280 0.000 2.688 382 S HA 0.620 5.091 4.470 0.001 0.000 0.275 382 S C -1.679 172.739 174.600 -0.302 0.000 1.175 382 S CA -0.836 57.278 58.200 -0.145 0.000 0.818 382 S CB 1.154 64.343 63.200 -0.018 0.000 1.157 382 S HN 0.344 nan 8.310 nan 0.000 0.482 383 Y N -0.015 120.316 120.300 0.051 0.000 2.391 383 Y HA 0.595 5.146 4.550 0.000 0.000 0.341 383 Y C -0.288 175.659 175.900 0.077 0.000 0.965 383 Y CA -0.866 57.293 58.100 0.098 0.000 1.067 383 Y CB 1.649 40.183 38.460 0.123 0.000 1.199 383 Y HN 0.638 nan 8.280 nan 0.000 0.450 384 I N 4.357 125.081 120.570 0.257 0.000 2.371 384 I HA 0.361 4.531 4.170 0.001 0.000 0.290 384 I C -0.647 175.626 176.117 0.259 0.000 1.028 384 I CA -0.578 60.826 61.300 0.173 0.000 1.345 384 I CB 0.590 38.666 38.000 0.127 0.000 1.407 384 I HN 0.221 nan 8.210 nan 0.000 0.501 385 V N 7.139 127.144 119.914 0.153 0.000 2.715 385 V HA 0.548 4.669 4.120 0.001 0.000 0.310 385 V C -0.262 175.840 176.094 0.012 0.000 1.054 385 V CA -0.657 61.709 62.300 0.109 0.000 0.928 385 V CB 2.441 34.304 31.823 0.067 0.000 1.007 385 V HN 0.419 nan 8.190 nan 0.000 0.437 386 V N 2.867 122.762 119.914 -0.031 0.000 2.567 386 V HA 0.877 4.998 4.120 0.001 0.000 0.298 386 V C 0.371 176.417 176.094 -0.080 0.000 1.047 386 V CA 0.317 62.517 62.300 -0.167 0.000 0.880 386 V CB 0.866 32.494 31.823 -0.326 0.000 1.009 386 V HN 1.462 nan 8.190 nan 0.000 0.429 387 G N 3.959 112.711 108.800 -0.079 0.000 2.681 387 G HA2 0.040 4.001 3.960 0.001 0.000 0.220 387 G HA3 0.040 4.001 3.960 0.001 0.000 0.220 387 G C -0.834 174.085 174.900 0.030 0.000 1.353 387 G CA 0.210 45.332 45.100 0.038 0.000 0.872 387 G HN 1.014 nan 8.290 nan 0.000 0.557 388 R N -0.879 119.651 120.500 0.050 0.000 2.799 388 R HA 0.703 5.044 4.340 0.001 0.000 0.270 388 R C 1.276 177.596 176.300 0.033 0.000 1.010 388 R CA 1.484 57.603 56.100 0.031 0.000 0.916 388 R CB 1.024 31.338 30.300 0.023 0.000 1.228 388 R HN 2.690 nan 8.270 nan 0.000 0.469 389 G N 1.844 110.657 108.800 0.022 0.000 2.634 389 G HA2 -0.402 3.559 3.960 0.001 0.000 0.318 389 G HA3 -0.402 3.559 3.960 0.001 0.000 0.318 389 G C 0.231 175.142 174.900 0.020 0.000 1.207 389 G CA 0.853 45.964 45.100 0.018 0.000 0.987 389 G HN 0.579 nan 8.290 nan 0.000 0.547 390 E N 1.380 121.591 120.200 0.019 0.000 2.502 390 E HA 0.174 4.525 4.350 0.001 0.000 0.194 390 E C 2.386 179.000 176.600 0.024 0.000 1.062 390 E CA 1.073 57.483 56.400 0.017 0.000 0.867 390 E CB 0.182 29.887 29.700 0.009 0.000 0.888 390 E HN 0.518 nan 8.360 nan 0.000 0.510 391 Q N -0.099 119.723 119.800 0.038 0.000 2.352 391 Q HA 0.117 4.458 4.340 0.001 0.000 0.212 391 Q C 0.140 176.186 176.000 0.075 0.000 0.888 391 Q CA 0.132 55.969 55.803 0.057 0.000 0.934 391 Q CB 0.295 29.084 28.738 0.084 0.000 1.093 391 Q HN 0.377 nan 8.270 nan 0.000 0.523 392 Q N 1.621 121.455 119.800 0.057 0.000 2.286 392 Q HA 0.165 4.506 4.340 0.001 0.000 0.290 392 Q C 0.165 176.205 176.000 0.066 0.000 1.049 392 Q CA 0.566 56.401 55.803 0.053 0.000 0.923 392 Q CB 0.358 29.118 28.738 0.036 0.000 1.183 392 Q HN 0.318 nan 8.270 nan 0.000 0.383 393 I N -0.098 120.517 120.570 0.075 0.000 2.686 393 I HA 0.617 4.788 4.170 0.001 0.000 0.295 393 I C -1.023 175.258 176.117 0.273 0.000 1.114 393 I CA -1.079 60.308 61.300 0.144 0.000 1.038 393 I CB 2.371 40.405 38.000 0.057 0.000 1.238 393 I HN 0.576 nan 8.210 nan 0.000 0.420 394 N N 1.883 120.824 118.700 0.402 0.000 2.525 394 N HA 0.505 5.246 4.740 0.001 0.000 0.270 394 N C -1.564 174.216 175.510 0.449 0.000 1.321 394 N CA -0.764 52.560 53.050 0.458 0.000 0.797 394 N CB 1.663 40.321 38.487 0.286 0.000 1.529 394 N HN 0.758 nan 8.380 nan 0.000 0.491 395 H N 0.300 119.525 119.070 0.260 0.000 3.108 395 H HA 0.195 4.751 4.556 0.001 0.000 0.329 395 H C -1.080 174.379 175.328 0.219 0.000 0.978 395 H CA -0.419 55.681 56.048 0.087 0.000 1.413 395 H CB 0.397 29.953 29.762 -0.344 0.000 1.670 395 H HN 0.768 nan 8.280 nan 0.000 0.512 396 H N 5.039 124.306 119.070 0.329 0.000 2.871 396 H HA 0.000 4.557 4.556 0.001 0.000 0.355 396 H C -0.841 174.618 175.328 0.218 0.000 1.092 396 H CA 0.541 56.571 56.048 -0.030 0.000 1.420 396 H CB 0.771 30.361 29.762 -0.286 0.000 1.400 396 H HN 0.622 nan 8.280 nan 0.000 0.604 397 W N 4.796 125.508 121.300 -0.979 0.000 3.083 397 W HA 0.297 4.957 4.660 -0.000 0.000 0.333 397 W C -1.585 174.579 176.519 -0.591 0.000 1.217 397 W CA -0.613 56.395 57.345 -0.562 0.000 1.170 397 W CB 1.645 30.911 29.460 -0.322 0.000 1.437 397 W HN 0.783 nan 8.180 nan 0.000 0.557 398 H N 3.408 121.831 119.070 -1.079 0.000 2.589 398 H HA 0.350 4.907 4.556 0.001 0.000 0.351 398 H C -1.104 173.825 175.328 -0.666 0.000 1.074 398 H CA -0.357 55.310 56.048 -0.636 0.000 1.203 398 H CB 1.710 31.221 29.762 -0.418 0.000 1.558 398 H HN 0.077 nan 8.280 nan 0.000 0.522 399 K N 4.059 124.008 120.400 -0.751 0.000 2.449 399 K HA 0.467 4.787 4.320 0.001 0.000 0.257 399 K C -1.337 175.035 176.600 -0.380 0.000 0.989 399 K CA -0.280 55.758 56.287 -0.414 0.000 0.916 399 K CB 0.799 33.097 32.500 -0.336 0.000 1.136 399 K HN 0.818 nan 8.250 nan 0.000 0.439 400 S N 0.000 115.616 115.700 -0.140 0.000 2.498 400 S HA 0.000 4.471 4.470 0.001 0.000 0.327 400 S CA 0.000 58.261 58.200 0.102 0.000 1.107 400 S CB 0.000 63.303 63.200 0.172 0.000 0.593 400 S HN 0.000 nan 8.310 nan 0.000 0.517