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 3gis_1_Y DATA FIRST_RESID 348 DATA SEQUENCE VDPcFRANcE YQcQPLNQTS YLcVcAEGFA PIPHEPHRcQ LFcNQTAcPA DATA SEQUENCE DcDPXXXASc EcPEGYILDD GFIcTDIDEc ENGGFcSGVc HNLPGTFEcI DATA SEQUENCE cGPDSALAGQ IGTDcD 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 348 V HA 0.000 nan 4.120 nan 0.000 0.244 348 V C 0.000 176.124 176.094 0.050 0.000 1.182 348 V CA 0.000 62.325 62.300 0.042 0.000 1.235 348 V CB 0.000 31.859 31.823 0.061 0.000 1.184 349 D N 6.262 126.695 120.400 0.056 0.000 2.365 349 D HA 0.530 5.161 4.640 -0.016 0.000 0.237 349 D C -1.160 175.192 176.300 0.085 0.000 1.190 349 D CA -1.593 52.441 54.000 0.056 0.000 0.867 349 D CB 2.250 43.072 40.800 0.037 0.000 1.050 349 D HN 0.389 nan 8.370 nan 0.000 0.491 350 P HA -0.202 nan 4.420 nan 0.000 0.219 350 P C 0.709 177.925 177.300 -0.140 0.000 1.147 350 P CA 0.939 64.105 63.100 0.111 0.000 0.821 350 P CB 0.170 32.015 31.700 0.242 0.000 0.771 351 c N -3.561 114.967 118.600 -0.120 0.000 2.618 351 c HA 0.125 4.685 4.570 -0.016 0.000 0.264 351 c C 2.221 176.242 174.090 -0.114 0.000 1.334 351 c CA -0.456 55.733 56.329 -0.233 0.000 1.731 351 c CB -2.010 40.435 42.510 -0.109 0.000 1.852 351 c HN 0.206 nan 8.230 nan 0.000 0.566 352 F N 3.042 122.898 119.950 -0.157 0.000 2.074 352 F HA 0.019 4.537 4.527 -0.015 0.000 0.293 352 F C 2.321 178.051 175.800 -0.117 0.000 1.116 352 F CA 2.079 60.013 58.000 -0.110 0.000 1.212 352 F CB -0.575 38.384 39.000 -0.069 0.000 0.998 352 F HN 0.062 nan 8.300 nan 0.000 0.471 353 R N 0.476 120.785 120.500 -0.319 0.000 2.423 353 R HA 0.697 5.028 4.340 -0.016 0.000 0.248 353 R C 0.356 176.486 176.300 -0.284 0.000 1.019 353 R CA 0.460 56.330 56.100 -0.382 0.000 1.119 353 R CB -1.894 28.297 30.300 -0.183 0.000 1.176 353 R HN 0.450 nan 8.270 nan 0.000 0.526 354 A N -0.680 121.924 122.820 -0.359 0.000 2.317 354 A HA 0.571 4.882 4.320 -0.016 0.000 0.327 354 A C 0.523 177.970 177.584 -0.228 0.000 1.178 354 A CA 0.042 51.838 52.037 -0.402 0.000 0.817 354 A CB 0.503 18.937 19.000 -0.943 0.000 1.189 354 A HN 0.780 nan 8.150 nan 0.000 0.489 355 N N 1.225 119.863 118.700 -0.104 0.000 2.920 355 N HA 0.366 5.097 4.740 -0.016 0.000 0.310 355 N C -0.076 175.485 175.510 0.085 0.000 1.384 355 N CA -0.258 52.781 53.050 -0.019 0.000 1.083 355 N CB -0.210 38.285 38.487 0.013 0.000 1.389 355 N HN 0.714 nan 8.380 nan 0.000 0.521 356 c N 0.930 119.548 118.600 0.030 0.000 2.648 356 c HA 0.044 4.604 4.570 -0.016 0.000 0.406 356 c C 2.014 176.141 174.090 0.062 0.000 1.406 356 c CA -0.217 56.160 56.329 0.080 0.000 1.610 356 c CB -0.953 41.581 42.510 0.039 0.000 2.451 356 c HN 0.804 nan 8.230 nan 0.000 0.608 357 E N 1.573 121.821 120.200 0.081 0.000 2.070 357 E HA -0.229 4.112 4.350 -0.016 0.000 0.197 357 E C 1.076 177.734 176.600 0.097 0.000 1.004 357 E CA 1.946 58.383 56.400 0.061 0.000 0.805 357 E CB 0.037 29.753 29.700 0.027 0.000 0.744 357 E HN 0.890 nan 8.360 nan 0.000 0.451 358 Y N -0.183 120.096 120.300 -0.034 0.000 2.435 358 Y HA 0.277 4.818 4.550 -0.015 0.000 0.251 358 Y C 0.603 176.480 175.900 -0.039 0.000 1.077 358 Y CA 0.448 58.514 58.100 -0.057 0.000 1.243 358 Y CB 0.399 38.809 38.460 -0.084 0.000 1.107 358 Y HN -0.132 nan 8.280 nan 0.000 0.496 359 Q N -0.786 118.934 119.800 -0.132 0.000 2.484 359 Q HA 0.442 4.773 4.340 -0.016 0.000 0.285 359 Q C -1.835 174.150 176.000 -0.024 0.000 1.097 359 Q CA -1.021 54.659 55.803 -0.205 0.000 0.802 359 Q CB 3.043 31.614 28.738 -0.279 0.000 1.444 359 Q HN 0.398 nan 8.270 nan 0.000 0.429 360 c N 1.389 119.966 118.600 -0.039 0.000 2.441 360 c HA 0.538 5.099 4.570 -0.016 0.000 0.318 360 c C -1.150 172.957 174.090 0.029 0.000 1.222 360 c CA -0.172 56.161 56.329 0.007 0.000 1.474 360 c CB 1.319 43.786 42.510 -0.072 0.000 2.125 360 c HN 0.844 nan 8.230 nan 0.000 0.479 361 Q N 7.545 127.398 119.800 0.089 0.000 2.394 361 Q HA 0.505 4.835 4.340 -0.016 0.000 0.259 361 Q C -2.468 173.599 176.000 0.112 0.000 1.021 361 Q CA -1.783 54.066 55.803 0.078 0.000 0.805 361 Q CB 1.407 30.187 28.738 0.070 0.000 1.226 361 Q HN 0.636 nan 8.270 nan 0.000 0.476 362 P HA -0.011 nan 4.420 nan 0.000 0.268 362 P C -0.295 177.054 177.300 0.081 0.000 1.204 362 P CA 0.193 63.356 63.100 0.105 0.000 0.768 362 P CB 1.208 32.946 31.700 0.064 0.000 0.842 363 L N 1.741 123.015 121.223 0.084 0.000 2.500 363 L HA 0.110 4.440 4.340 -0.016 0.000 0.219 363 L C 0.948 177.840 176.870 0.035 0.000 1.057 363 L CA 0.654 55.522 54.840 0.046 0.000 0.854 363 L CB -0.186 41.889 42.059 0.027 0.000 1.078 363 L HN 0.540 nan 8.230 nan 0.000 0.480 364 N N -3.762 114.965 118.700 0.046 0.000 3.505 364 N HA 0.070 4.800 4.740 -0.016 0.000 0.349 364 N C 0.251 175.789 175.510 0.046 0.000 1.491 364 N CA 0.089 53.160 53.050 0.035 0.000 0.859 364 N CB 0.134 38.634 38.487 0.022 0.000 2.068 364 N HN -0.264 nan 8.380 nan 0.000 0.500 365 Q N -1.110 118.712 119.800 0.037 0.000 2.432 365 Q HA 0.231 4.561 4.340 -0.016 0.000 0.205 365 Q C 0.975 177.007 176.000 0.054 0.000 0.945 365 Q CA 1.713 57.541 55.803 0.041 0.000 0.924 365 Q CB -0.632 28.122 28.738 0.027 0.000 1.016 365 Q HN 0.680 nan 8.270 nan 0.000 0.503 366 T N -0.335 114.251 114.554 0.052 0.000 3.043 366 T HA 0.267 4.608 4.350 -0.016 0.000 0.272 366 T C 0.250 174.986 174.700 0.061 0.000 0.990 366 T CA 0.552 62.685 62.100 0.055 0.000 0.897 366 T CB 0.484 69.370 68.868 0.029 0.000 1.111 366 T HN 0.638 nan 8.240 nan 0.000 0.529 367 S N 1.051 116.791 115.700 0.068 0.000 2.607 367 S HA 0.845 5.305 4.470 -0.016 0.000 0.273 367 S C -1.335 173.330 174.600 0.108 0.000 1.148 367 S CA -1.019 57.191 58.200 0.017 0.000 0.833 367 S CB 2.194 65.358 63.200 -0.061 0.000 1.130 367 S HN 0.393 nan 8.310 nan 0.000 0.470 368 Y N -0.715 119.592 120.300 0.011 0.000 2.896 368 Y HA 0.867 5.408 4.550 -0.016 0.000 0.317 368 Y C -1.808 174.100 175.900 0.014 0.000 1.444 368 Y CA -1.625 56.483 58.100 0.013 0.000 1.084 368 Y CB 1.101 39.571 38.460 0.017 0.000 1.382 368 Y HN 0.793 nan 8.280 nan 0.000 0.471 369 L N 2.055 123.434 121.223 0.259 0.000 2.661 369 L HA 0.411 4.742 4.340 -0.016 0.000 0.263 369 L C -1.551 175.456 176.870 0.230 0.000 0.956 369 L CA -0.440 54.483 54.840 0.138 0.000 0.918 369 L CB 1.090 43.177 42.059 0.047 0.000 1.280 369 L HN 0.999 nan 8.230 nan 0.000 0.416 370 c N 4.728 123.489 118.600 0.267 0.000 2.651 370 c HA 0.410 4.971 4.570 -0.016 0.000 0.410 370 c C 1.011 175.190 174.090 0.148 0.000 1.372 370 c CA -0.417 56.039 56.329 0.212 0.000 1.707 370 c CB -0.228 42.418 42.510 0.227 0.000 2.501 370 c HN 0.507 nan 8.230 nan 0.000 0.598 371 V N 2.528 122.530 119.914 0.146 0.000 2.994 371 V HA 0.861 4.971 4.120 -0.016 0.000 0.318 371 V C 0.014 176.242 176.094 0.223 0.000 1.085 371 V CA -0.635 61.750 62.300 0.142 0.000 0.998 371 V CB 1.177 33.074 31.823 0.123 0.000 1.063 371 V HN 0.910 nan 8.190 nan 0.000 0.447 372 c N 0.823 119.508 118.600 0.141 0.000 2.871 372 c HA 0.950 5.511 4.570 -0.016 0.000 0.351 372 c C 0.841 174.770 174.090 -0.269 0.000 1.338 372 c CA -0.202 56.114 56.329 -0.022 0.000 1.686 372 c CB 1.384 43.889 42.510 -0.008 0.000 2.135 372 c HN 1.358 nan 8.230 nan 0.000 0.476 373 A N 0.128 122.380 122.820 -0.946 0.000 2.332 373 A HA 0.416 4.727 4.320 -0.016 0.000 0.258 373 A C 0.178 177.640 177.584 -0.203 0.000 1.087 373 A CA -0.120 51.457 52.037 -0.766 0.000 0.802 373 A CB -0.007 18.304 19.000 -1.147 0.000 1.042 373 A HN 0.912 nan 8.150 nan 0.000 0.489 374 E N 0.277 120.432 120.200 -0.075 0.000 2.752 374 E HA 0.225 4.566 4.350 -0.016 0.000 0.241 374 E C 1.111 177.790 176.600 0.132 0.000 1.016 374 E CA 1.073 57.488 56.400 0.024 0.000 0.952 374 E CB -0.445 29.267 29.700 0.020 0.000 0.921 374 E HN 1.442 nan 8.360 nan 0.000 0.515 375 G N 3.496 112.387 108.800 0.151 0.000 2.253 375 G HA2 -0.241 3.709 3.960 -0.016 0.000 0.209 375 G HA3 -0.241 3.709 3.960 -0.016 0.000 0.209 375 G C -0.232 174.772 174.900 0.173 0.000 0.997 375 G CA -0.065 45.144 45.100 0.181 0.000 0.640 375 G HN 0.452 nan 8.290 nan 0.000 0.496 376 F N 1.205 121.127 119.950 -0.046 0.000 2.518 376 F HA 0.905 5.423 4.527 -0.015 0.000 0.338 376 F C 0.636 176.415 175.800 -0.036 0.000 1.065 376 F CA -0.501 57.478 58.000 -0.034 0.000 1.012 376 F CB 1.979 40.906 39.000 -0.123 0.000 1.297 376 F HN 0.604 nan 8.300 nan 0.000 0.489 377 A N 0.564 123.494 122.820 0.183 0.000 2.605 377 A HA 0.699 5.009 4.320 -0.016 0.000 0.294 377 A C -3.057 174.586 177.584 0.098 0.000 1.062 377 A CA -1.680 50.407 52.037 0.082 0.000 0.682 377 A CB 1.130 20.157 19.000 0.045 0.000 1.278 377 A HN 0.385 nan 8.150 nan 0.000 0.410 378 P HA 0.265 nan 4.420 nan 0.000 0.266 378 P C -0.587 176.756 177.300 0.071 0.000 1.195 378 P CA 0.260 63.402 63.100 0.069 0.000 0.768 378 P CB 0.274 32.009 31.700 0.059 0.000 0.838 379 I N 5.560 126.168 120.570 0.064 0.000 2.416 379 I HA 0.068 4.228 4.170 -0.016 0.000 0.288 379 I C -1.175 174.991 176.117 0.083 0.000 1.051 379 I CA -1.877 59.465 61.300 0.071 0.000 1.375 379 I CB 0.907 38.940 38.000 0.054 0.000 1.407 379 I HN 0.340 nan 8.210 nan 0.000 0.516 380 P HA -0.249 nan 4.420 nan 0.000 0.222 380 P C 0.649 177.936 177.300 -0.022 0.000 1.147 380 P CA 1.969 65.109 63.100 0.067 0.000 0.958 380 P CB 0.039 31.852 31.700 0.188 0.000 0.788 381 H N -2.363 116.733 119.070 0.044 0.000 2.520 381 H HA 0.264 4.816 4.556 -0.006 0.000 0.284 381 H C -0.010 175.369 175.328 0.085 0.000 1.037 381 H CA 0.185 56.265 56.048 0.052 0.000 1.168 381 H CB -0.177 29.608 29.762 0.039 0.000 1.497 381 H HN 0.269 nan 8.280 nan 0.000 0.547 382 E N 0.769 121.076 120.200 0.178 0.000 4.090 382 E HA 0.072 4.413 4.350 -0.016 0.000 0.235 382 E C -2.026 174.667 176.600 0.154 0.000 1.187 382 E CA -1.190 55.330 56.400 0.201 0.000 1.308 382 E CB 1.319 31.077 29.700 0.098 0.000 1.222 382 E HN 0.206 nan 8.360 nan 0.000 0.414 383 P HA -0.253 nan 4.420 nan 0.000 0.218 383 P C 1.126 178.538 177.300 0.187 0.000 1.146 383 P CA 1.443 64.631 63.100 0.147 0.000 0.813 383 P CB -0.018 31.747 31.700 0.107 0.000 0.778 384 H N -1.081 118.040 119.070 0.086 0.000 2.547 384 H HA 0.187 4.733 4.556 -0.017 0.000 0.272 384 H C 0.614 175.995 175.328 0.088 0.000 0.989 384 H CA 0.184 56.291 56.048 0.098 0.000 1.214 384 H CB -0.498 29.317 29.762 0.089 0.000 1.389 384 H HN 0.103 nan 8.280 nan 0.000 0.577 385 R N 0.031 120.333 120.500 -0.330 0.000 2.668 385 R HA 0.509 4.840 4.340 -0.016 0.000 0.279 385 R C -0.893 175.385 176.300 -0.037 0.000 0.976 385 R CA -0.629 55.327 56.100 -0.241 0.000 0.978 385 R CB 1.804 31.896 30.300 -0.347 0.000 1.133 385 R HN 0.068 nan 8.270 nan 0.000 0.484 386 c N 1.607 120.225 118.600 0.030 0.000 2.411 386 c HA 0.452 5.013 4.570 -0.016 0.000 0.330 386 c C -0.409 173.798 174.090 0.195 0.000 1.224 386 c CA -0.557 55.848 56.329 0.127 0.000 1.770 386 c CB 1.234 43.827 42.510 0.138 0.000 2.297 386 c HN 0.818 nan 8.230 nan 0.000 0.507 387 Q N 2.298 122.206 119.800 0.179 0.000 2.345 387 Q HA 0.663 4.994 4.340 -0.016 0.000 0.275 387 Q C -1.405 174.524 176.000 -0.119 0.000 1.063 387 Q CA -0.767 55.075 55.803 0.064 0.000 0.819 387 Q CB 1.012 29.763 28.738 0.022 0.000 1.356 387 Q HN 0.670 nan 8.270 nan 0.000 0.418 388 L N 2.476 123.417 121.223 -0.470 0.000 2.605 388 L HA -0.017 4.313 4.340 -0.016 0.000 0.296 388 L C 0.001 176.738 176.870 -0.221 0.000 1.255 388 L CA 0.291 54.736 54.840 -0.657 0.000 0.879 388 L CB -0.028 41.671 42.059 -0.601 0.000 1.124 388 L HN 0.632 nan 8.230 nan 0.000 0.507 389 F N 3.760 123.533 119.950 -0.295 0.000 2.378 389 F HA 0.445 4.963 4.527 -0.016 0.000 0.325 389 F C 0.178 175.884 175.800 -0.157 0.000 1.097 389 F CA -0.965 56.942 58.000 -0.155 0.000 1.079 389 F CB 1.142 40.087 39.000 -0.092 0.000 1.240 389 F HN 0.655 nan 8.300 nan 0.000 0.519 390 c N 4.314 122.173 118.600 -1.236 0.000 2.038 390 c HA 0.026 4.587 4.570 -0.016 0.000 0.273 390 c C -0.095 173.730 174.090 -0.441 0.000 0.675 390 c CA 0.208 56.002 56.329 -0.892 0.000 2.986 390 c CB -2.230 39.936 42.510 -0.574 0.000 1.731 390 c HN 1.521 nan 8.230 nan 0.000 0.354 391 N N 1.985 120.497 118.700 -0.315 0.000 2.351 391 N HA 0.646 5.377 4.740 -0.016 0.000 0.254 391 N C 0.058 175.548 175.510 -0.034 0.000 1.241 391 N CA 1.621 54.603 53.050 -0.112 0.000 0.883 391 N CB 0.785 39.218 38.487 -0.088 0.000 1.202 391 N HN 1.829 nan 8.380 nan 0.000 0.512 392 Q N -1.045 118.721 119.800 -0.057 0.000 2.237 392 Q HA 0.476 4.807 4.340 -0.016 0.000 0.219 392 Q C 1.444 177.506 176.000 0.103 0.000 0.999 392 Q CA 0.535 56.336 55.803 -0.004 0.000 0.959 392 Q CB -0.562 28.152 28.738 -0.041 0.000 1.173 392 Q HN 0.427 nan 8.270 nan 0.000 0.527 393 T N 0.336 114.930 114.554 0.066 0.000 2.977 393 T HA 0.336 4.676 4.350 -0.016 0.000 0.271 393 T C 0.485 175.279 174.700 0.158 0.000 1.105 393 T CA 1.344 63.485 62.100 0.070 0.000 1.116 393 T CB -0.001 68.873 68.868 0.009 0.000 0.878 393 T HN 1.082 nan 8.240 nan 0.000 0.509 394 A N -0.051 122.849 122.820 0.132 0.000 2.381 394 A HA 0.623 4.934 4.320 -0.016 0.000 0.299 394 A C -0.603 176.997 177.584 0.026 0.000 1.049 394 A CA -0.803 51.301 52.037 0.113 0.000 0.715 394 A CB 1.157 20.191 19.000 0.057 0.000 1.222 394 A HN 0.356 nan 8.150 nan 0.000 0.428 395 c N 2.381 120.957 118.600 -0.040 0.000 2.707 395 c HA 0.742 5.303 4.570 -0.016 0.000 0.313 395 c C -2.550 171.495 174.090 -0.074 0.000 1.209 395 c CA -1.135 55.114 56.329 -0.132 0.000 1.635 395 c CB 1.800 44.113 42.510 -0.329 0.000 2.206 395 c HN 0.714 nan 8.230 nan 0.000 0.485 396 P HA 0.280 nan 4.420 nan 0.000 0.271 396 P C -0.553 176.743 177.300 -0.006 0.000 1.216 396 P CA 0.343 63.450 63.100 0.010 0.000 0.771 396 P CB 0.424 32.139 31.700 0.027 0.000 0.864 397 A N 2.442 125.287 122.820 0.041 0.000 2.366 397 A HA 0.219 4.530 4.320 -0.016 0.000 0.249 397 A C 0.301 177.900 177.584 0.025 0.000 1.084 397 A CA 0.019 52.076 52.037 0.034 0.000 0.794 397 A CB -0.123 18.932 19.000 0.092 0.000 1.034 397 A HN 0.501 nan 8.150 nan 0.000 0.491 398 D N 0.815 121.224 120.400 0.015 0.000 2.540 398 D HA 0.359 4.990 4.640 -0.016 0.000 0.251 398 D C -0.510 175.804 176.300 0.023 0.000 1.159 398 D CA -0.280 53.732 54.000 0.020 0.000 0.974 398 D CB -0.432 40.386 40.800 0.029 0.000 0.996 398 D HN 0.458 nan 8.370 nan 0.000 0.512 399 c N 1.236 119.844 118.600 0.013 0.000 2.459 399 c HA 0.723 5.284 4.570 -0.016 0.000 0.374 399 c C 0.804 174.888 174.090 -0.010 0.000 1.241 399 c CA -0.679 55.654 56.329 0.008 0.000 2.352 399 c CB 0.547 43.055 42.510 -0.004 0.000 2.490 399 c HN 0.673 nan 8.230 nan 0.000 0.583 400 D N 2.055 122.454 120.400 -0.002 0.000 2.373 400 D HA 0.549 5.180 4.640 -0.016 0.000 0.227 400 D C -1.798 174.493 176.300 -0.016 0.000 1.091 400 D CA -0.943 53.054 54.000 -0.006 0.000 0.840 400 D CB 0.039 40.842 40.800 0.006 0.000 1.060 400 D HN 0.598 nan 8.370 nan 0.000 0.502 406 S N 0.415 116.135 115.700 0.034 0.000 2.887 406 S HA 0.255 4.716 4.470 -0.016 0.000 0.337 406 S C 0.088 174.713 174.600 0.041 0.000 1.209 406 S CA 0.201 58.424 58.200 0.037 0.000 1.186 406 S CB -1.287 61.931 63.200 0.030 0.000 0.925 406 S HN 0.746 nan 8.310 nan 0.000 0.522 407 c N 4.059 122.691 118.600 0.053 0.000 2.364 407 c HA 0.568 5.128 4.570 -0.016 0.000 0.356 407 c C 0.563 174.681 174.090 0.046 0.000 1.201 407 c CA -1.007 55.356 56.329 0.056 0.000 2.227 407 c CB 0.538 43.099 42.510 0.085 0.000 2.387 407 c HN 0.676 nan 8.230 nan 0.000 0.546 408 E N 0.195 120.418 120.200 0.038 0.000 2.244 408 E HA 0.566 4.907 4.350 -0.016 0.000 0.266 408 E C -1.241 175.368 176.600 0.014 0.000 0.914 408 E CA -0.243 56.176 56.400 0.031 0.000 0.794 408 E CB 1.995 31.715 29.700 0.032 0.000 1.210 408 E HN 0.678 nan 8.360 nan 0.000 0.414 409 c N 2.196 120.804 118.600 0.013 0.000 2.698 409 c HA 0.512 5.073 4.570 -0.016 0.000 0.309 409 c C -2.182 171.902 174.090 -0.009 0.000 1.186 409 c CA -1.189 55.134 56.329 -0.010 0.000 1.474 409 c CB 1.740 44.280 42.510 0.049 0.000 2.020 409 c HN 0.636 nan 8.230 nan 0.000 0.474 410 P HA 0.364 nan 4.420 nan 0.000 0.272 410 P C -0.240 177.137 177.300 0.127 0.000 1.230 410 P CA 0.265 63.345 63.100 -0.033 0.000 0.788 410 P CB 0.441 32.038 31.700 -0.171 0.000 0.949 411 E N -0.152 120.115 120.200 0.112 0.000 2.442 411 E HA 0.340 4.681 4.350 -0.016 0.000 0.262 411 E C 1.301 178.008 176.600 0.179 0.000 1.004 411 E CA 0.240 56.716 56.400 0.127 0.000 0.928 411 E CB -0.887 28.866 29.700 0.087 0.000 0.937 411 E HN 0.902 nan 8.360 nan 0.000 0.446 412 G N 0.172 109.036 108.800 0.107 0.000 2.195 412 G HA2 -0.203 3.748 3.960 -0.016 0.000 0.246 412 G HA3 -0.203 3.748 3.960 -0.016 0.000 0.246 412 G C 0.075 174.865 174.900 -0.183 0.000 0.984 412 G CA 0.501 45.580 45.100 -0.035 0.000 0.633 412 G HN 0.781 nan 8.290 nan 0.000 0.525 413 Y N -0.701 119.586 120.300 -0.021 0.000 2.621 413 Y HA 0.824 5.364 4.550 -0.017 0.000 0.334 413 Y C 0.316 176.212 175.900 -0.007 0.000 1.074 413 Y CA -1.120 56.966 58.100 -0.023 0.000 1.149 413 Y CB 1.805 40.248 38.460 -0.028 0.000 1.302 413 Y HN 0.218 nan 8.280 nan 0.000 0.501 414 I N 1.838 122.502 120.570 0.157 0.000 2.607 414 I HA 0.296 4.457 4.170 -0.016 0.000 0.290 414 I C -1.509 174.659 176.117 0.085 0.000 1.129 414 I CA -1.129 60.227 61.300 0.093 0.000 1.042 414 I CB 1.262 39.291 38.000 0.050 0.000 1.242 414 I HN 0.535 nan 8.210 nan 0.000 0.421 415 L N 7.158 128.422 121.223 0.067 0.000 2.578 415 L HA 0.162 4.492 4.340 -0.016 0.000 0.279 415 L C -0.494 176.395 176.870 0.031 0.000 1.227 415 L CA 1.323 56.195 54.840 0.052 0.000 0.900 415 L CB 0.059 42.148 42.059 0.049 0.000 1.144 415 L HN 0.621 nan 8.230 nan 0.000 0.496 416 D N 1.949 122.359 120.400 0.017 0.000 2.566 416 D HA 0.263 4.894 4.640 -0.016 0.000 0.254 416 D C -1.184 175.082 176.300 -0.057 0.000 1.090 416 D CA -0.570 53.423 54.000 -0.011 0.000 1.034 416 D CB 1.406 42.206 40.800 -0.001 0.000 1.434 416 D HN 0.486 nan 8.370 nan 0.000 0.509 417 D N -0.428 119.924 120.400 -0.080 0.000 2.533 417 D HA 0.377 5.008 4.640 -0.016 0.000 0.236 417 D C 0.886 177.055 176.300 -0.217 0.000 1.137 417 D CA 1.679 55.591 54.000 -0.147 0.000 0.867 417 D CB 0.541 41.274 40.800 -0.112 0.000 1.170 417 D HN 0.624 nan 8.370 nan 0.000 0.474 418 G N 2.693 111.228 108.800 -0.443 0.000 2.165 418 G HA2 -0.279 3.672 3.960 -0.016 0.000 0.226 418 G HA3 -0.279 3.672 3.960 -0.016 0.000 0.226 418 G C 0.439 175.050 174.900 -0.481 0.000 1.035 418 G CA -0.248 44.487 45.100 -0.608 0.000 0.744 418 G HN 0.458 nan 8.290 nan 0.000 0.501 419 F N -2.560 117.396 119.950 0.009 0.000 3.090 419 F HA -0.244 4.273 4.527 -0.016 0.000 0.282 419 F C 1.045 176.847 175.800 0.003 0.000 0.923 419 F CA 1.048 59.052 58.000 0.007 0.000 0.977 419 F CB -2.407 36.597 39.000 0.006 0.000 0.954 419 F HN 0.916 nan 8.300 nan 0.000 0.695 420 I N -3.172 117.448 120.570 0.084 0.000 2.892 420 I HA 0.797 4.958 4.170 -0.016 0.000 0.306 420 I C -0.219 175.928 176.117 0.051 0.000 1.078 420 I CA -1.040 60.297 61.300 0.062 0.000 1.032 420 I CB 2.273 40.296 38.000 0.038 0.000 1.229 420 I HN -0.048 nan 8.210 nan 0.000 0.435 421 c N 2.612 121.240 118.600 0.046 0.000 2.303 421 c HA 0.646 5.206 4.570 -0.016 0.000 0.326 421 c C 0.416 174.629 174.090 0.206 0.000 1.285 421 c CA -0.113 56.273 56.329 0.094 0.000 1.675 421 c CB 0.743 43.256 42.510 0.005 0.000 2.289 421 c HN 0.796 nan 8.230 nan 0.000 0.512 422 T N 1.880 116.550 114.554 0.192 0.000 2.824 422 T HA 0.237 4.577 4.350 -0.016 0.000 0.280 422 T C -0.385 174.354 174.700 0.065 0.000 0.995 422 T CA -0.092 62.095 62.100 0.145 0.000 1.009 422 T CB 1.062 69.958 68.868 0.045 0.000 0.955 422 T HN 0.768 nan 8.240 nan 0.000 0.452 423 D N 2.239 122.569 120.400 -0.115 0.000 2.425 423 D HA 0.087 4.718 4.640 -0.016 0.000 0.247 423 D C -0.175 175.953 176.300 -0.288 0.000 1.147 423 D CA -0.114 53.590 54.000 -0.494 0.000 0.879 423 D CB 0.351 40.853 40.800 -0.497 0.000 1.179 423 D HN 0.361 nan 8.370 nan 0.000 0.456 424 I N 3.383 123.764 120.570 -0.316 0.000 2.396 424 I HA 0.051 4.212 4.170 -0.016 0.000 0.289 424 I C 0.405 176.352 176.117 -0.284 0.000 1.056 424 I CA -0.231 60.928 61.300 -0.235 0.000 1.365 424 I CB 0.772 38.633 38.000 -0.232 0.000 1.407 424 I HN 0.418 nan 8.210 nan 0.000 0.509 425 D N 6.638 126.911 120.400 -0.212 0.000 2.453 425 D HA 0.061 4.692 4.640 -0.016 0.000 0.223 425 D C 0.929 177.072 176.300 -0.262 0.000 1.183 425 D CA -0.125 53.754 54.000 -0.202 0.000 0.933 425 D CB 0.720 41.448 40.800 -0.120 0.000 1.038 425 D HN 0.425 nan 8.370 nan 0.000 0.513 426 E N 1.080 120.991 120.200 -0.482 0.000 2.267 426 E HA -0.130 4.210 4.350 -0.016 0.000 0.197 426 E C 1.802 178.209 176.600 -0.320 0.000 0.998 426 E CA 0.846 56.818 56.400 -0.712 0.000 0.830 426 E CB -0.035 28.703 29.700 -1.603 0.000 0.751 426 E HN 0.528 nan 8.360 nan 0.000 0.491 427 c N -0.155 118.313 118.600 -0.220 0.000 2.508 427 c HA -0.101 4.460 4.570 -0.016 0.000 0.280 427 c C 2.742 176.798 174.090 -0.056 0.000 1.262 427 c CA 0.892 57.162 56.329 -0.098 0.000 1.706 427 c CB -0.618 41.867 42.510 -0.043 0.000 2.078 427 c HN 0.538 nan 8.230 nan 0.000 0.480 428 E N 1.035 121.199 120.200 -0.059 0.000 2.150 428 E HA -0.203 4.138 4.350 -0.016 0.000 0.193 428 E C 1.604 178.189 176.600 -0.024 0.000 0.985 428 E CA 1.674 58.051 56.400 -0.038 0.000 0.814 428 E CB -0.786 28.889 29.700 -0.042 0.000 0.752 428 E HN 0.777 nan 8.360 nan 0.000 0.466 429 N N -0.690 117.997 118.700 -0.022 0.000 2.171 429 N HA 0.088 4.818 4.740 -0.016 0.000 0.184 429 N C 0.857 176.394 175.510 0.045 0.000 1.021 429 N CA 1.314 54.379 53.050 0.025 0.000 0.854 429 N CB 0.249 38.782 38.487 0.076 0.000 0.994 429 N HN 0.557 nan 8.380 nan 0.000 0.426 430 G N -2.469 106.366 108.800 0.059 0.000 2.733 430 G HA2 0.224 4.175 3.960 -0.016 0.000 0.686 430 G HA3 0.224 4.175 3.960 -0.016 0.000 0.686 430 G C 0.507 175.428 174.900 0.036 0.000 1.373 430 G CA -0.376 44.747 45.100 0.039 0.000 0.838 430 G HN 1.187 nan 8.290 nan 0.000 0.588 431 G N -1.564 107.214 108.800 -0.036 0.000 2.175 431 G HA2 -0.130 3.821 3.960 -0.016 0.000 0.244 431 G HA3 -0.130 3.821 3.960 -0.016 0.000 0.244 431 G C 0.946 175.663 174.900 -0.305 0.000 0.982 431 G CA 0.945 45.942 45.100 -0.171 0.000 0.641 431 G HN 1.468 nan 8.290 nan 0.000 0.527 432 F N -0.376 119.468 119.950 -0.177 0.000 2.553 432 F HA 0.487 5.004 4.527 -0.015 0.000 0.282 432 F C 1.630 177.360 175.800 -0.117 0.000 1.089 432 F CA 0.576 58.429 58.000 -0.246 0.000 1.411 432 F CB 0.725 39.323 39.000 -0.670 0.000 1.125 432 F HN 0.363 nan 8.300 nan 0.000 0.610 433 c N -0.204 118.447 118.600 0.085 0.000 2.431 433 c HA 0.496 5.056 4.570 -0.016 0.000 0.321 433 c C 1.302 175.442 174.090 0.082 0.000 1.202 433 c CA -0.404 56.014 56.329 0.148 0.000 1.398 433 c CB 0.536 43.172 42.510 0.211 0.000 2.047 433 c HN 0.332 nan 8.230 nan 0.000 0.465 434 S N 2.922 118.669 115.700 0.078 0.000 2.470 434 S HA 0.161 4.622 4.470 -0.016 0.000 0.225 434 S C 1.146 175.774 174.600 0.047 0.000 1.006 434 S CA 0.912 59.141 58.200 0.047 0.000 0.934 434 S CB 0.093 63.316 63.200 0.038 0.000 0.778 434 S HN 1.022 nan 8.310 nan 0.000 0.517 435 G N 0.926 109.765 108.800 0.065 0.000 2.695 435 G HA2 0.492 4.443 3.960 -0.016 0.000 0.213 435 G HA3 0.492 4.443 3.960 -0.016 0.000 0.213 435 G C -0.471 174.465 174.900 0.060 0.000 1.406 435 G CA -0.532 44.602 45.100 0.056 0.000 1.049 435 G HN 0.146 nan 8.290 nan 0.000 0.573 436 V N -0.232 119.717 119.914 0.059 0.000 2.572 436 V HA 0.326 4.437 4.120 -0.016 0.000 0.291 436 V C 0.308 176.458 176.094 0.093 0.000 1.039 436 V CA -0.561 61.774 62.300 0.059 0.000 1.055 436 V CB 0.618 32.471 31.823 0.049 0.000 0.969 436 V HN 0.678 nan 8.190 nan 0.000 0.482 437 c N 5.883 124.539 118.600 0.093 0.000 2.456 437 c HA 0.626 5.187 4.570 -0.016 0.000 0.325 437 c C -0.285 173.904 174.090 0.164 0.000 1.217 437 c CA -0.533 55.881 56.329 0.141 0.000 1.687 437 c CB 0.472 43.036 42.510 0.091 0.000 2.270 437 c HN 1.074 nan 8.230 nan 0.000 0.499 438 H N 4.044 123.164 119.070 0.083 0.000 2.800 438 H HA 0.369 4.915 4.556 -0.015 0.000 0.322 438 H C -0.397 174.969 175.328 0.064 0.000 0.979 438 H CA -0.446 55.631 56.048 0.048 0.000 1.277 438 H CB 0.612 30.395 29.762 0.034 0.000 1.484 438 H HN 0.817 nan 8.280 nan 0.000 0.512 439 N N 4.600 123.496 118.700 0.327 0.000 2.513 439 N HA 0.192 4.922 4.740 -0.016 0.000 0.268 439 N C -1.278 174.325 175.510 0.155 0.000 1.180 439 N CA 0.065 53.217 53.050 0.171 0.000 0.948 439 N CB 0.644 39.155 38.487 0.040 0.000 1.083 439 N HN 0.511 nan 8.380 nan 0.000 0.455 440 L N 3.447 124.689 121.223 0.032 0.000 2.309 440 L HA 0.564 4.895 4.340 -0.016 0.000 0.261 440 L C -2.278 174.545 176.870 -0.079 0.000 1.021 440 L CA -2.359 52.460 54.840 -0.035 0.000 0.823 440 L CB 2.400 44.400 42.059 -0.099 0.000 1.366 440 L HN 0.469 nan 8.230 nan 0.000 0.423 441 P HA 0.186 nan 4.420 nan 0.000 0.273 441 P C 0.514 177.753 177.300 -0.102 0.000 1.319 441 P CA 0.497 63.532 63.100 -0.108 0.000 0.885 441 P CB 0.690 32.398 31.700 0.015 0.000 1.015 442 G N 1.763 110.339 108.800 -0.372 0.000 2.254 442 G HA2 -0.203 3.748 3.960 -0.016 0.000 0.225 442 G HA3 -0.203 3.748 3.960 -0.016 0.000 0.225 442 G C 0.418 175.269 174.900 -0.082 0.000 1.003 442 G CA 0.436 45.447 45.100 -0.148 0.000 0.622 442 G HN 0.717 nan 8.290 nan 0.000 0.507 443 T N -0.985 113.524 114.554 -0.076 0.000 2.611 443 T HA 0.783 5.123 4.350 -0.016 0.000 0.269 443 T C -1.628 173.143 174.700 0.117 0.000 1.032 443 T CA 0.726 62.824 62.100 -0.003 0.000 1.178 443 T CB 0.888 69.687 68.868 -0.116 0.000 1.651 443 T HN 1.687 nan 8.240 nan 0.000 0.456 444 F N -0.398 119.464 119.950 -0.147 0.000 2.769 444 F HA 0.725 5.247 4.527 -0.009 0.000 0.313 444 F C -1.605 174.130 175.800 -0.108 0.000 1.146 444 F CA -1.061 56.858 58.000 -0.135 0.000 0.934 444 F CB 0.828 39.744 39.000 -0.141 0.000 1.283 444 F HN 0.495 nan 8.300 nan 0.000 0.443 445 E N 1.185 121.368 120.200 -0.029 0.000 2.175 445 E HA 0.500 4.841 4.350 -0.016 0.000 0.278 445 E C -1.517 175.149 176.600 0.111 0.000 0.969 445 E CA -0.920 55.422 56.400 -0.096 0.000 0.796 445 E CB 2.062 31.680 29.700 -0.136 0.000 1.104 445 E HN 0.775 nan 8.360 nan 0.000 0.395 446 c N 6.146 124.778 118.600 0.054 0.000 2.335 446 c HA 0.436 4.997 4.570 -0.016 0.000 0.318 446 c C -0.220 173.916 174.090 0.077 0.000 1.150 446 c CA -0.672 55.752 56.329 0.158 0.000 1.466 446 c CB -1.304 41.351 42.510 0.242 0.000 2.024 446 c HN 0.700 nan 8.230 nan 0.000 0.429 447 I N 5.045 125.662 120.570 0.077 0.000 2.291 447 I HA 0.480 4.641 4.170 -0.016 0.000 0.292 447 I C 0.460 176.606 176.117 0.047 0.000 1.064 447 I CA -0.196 61.133 61.300 0.049 0.000 1.269 447 I CB -0.294 37.735 38.000 0.048 0.000 1.418 447 I HN 0.434 nan 8.210 nan 0.000 0.485 448 c N 4.161 122.783 118.600 0.037 0.000 2.576 448 c HA 0.948 5.509 4.570 -0.016 0.000 0.394 448 c C 1.113 175.217 174.090 0.023 0.000 1.876 448 c CA 0.415 56.764 56.329 0.033 0.000 1.858 448 c CB 0.269 42.798 42.510 0.032 0.000 1.943 448 c HN 1.230 nan 8.230 nan 0.000 0.479 449 G N 1.103 109.914 108.800 0.019 0.000 2.814 449 G HA2 0.022 3.973 3.960 -0.016 0.000 0.677 449 G HA3 0.022 3.973 3.960 -0.016 0.000 0.677 449 G C -2.726 172.183 174.900 0.014 0.000 1.429 449 G CA -0.538 44.570 45.100 0.014 0.000 0.868 449 G HN 0.764 nan 8.290 nan 0.000 0.553 450 P HA 0.414 nan 4.420 nan 0.000 0.272 450 P C 0.502 177.808 177.300 0.010 0.000 1.223 450 P CA 0.881 63.987 63.100 0.009 0.000 0.784 450 P CB 0.231 31.936 31.700 0.007 0.000 0.923 451 D N -0.143 120.262 120.400 0.009 0.000 2.355 451 D HA 0.191 4.822 4.640 -0.016 0.000 0.253 451 D C 1.535 177.839 176.300 0.007 0.000 1.187 451 D CA 1.013 55.019 54.000 0.009 0.000 0.900 451 D CB -0.746 40.059 40.800 0.008 0.000 0.915 451 D HN 0.561 nan 8.370 nan 0.000 0.516 452 S N -1.475 114.229 115.700 0.007 0.000 2.679 452 S HA 0.660 5.121 4.470 -0.016 0.000 0.258 452 S C 1.264 175.868 174.600 0.005 0.000 1.068 452 S CA 0.818 59.021 58.200 0.005 0.000 1.115 452 S CB 0.766 63.969 63.200 0.005 0.000 1.078 452 S HN 1.248 nan 8.310 nan 0.000 0.603 453 A N 1.574 124.398 122.820 0.006 0.000 3.339 453 A HA 0.547 4.858 4.320 -0.016 0.000 0.219 453 A C -0.042 177.545 177.584 0.007 0.000 0.974 453 A CA -0.485 51.555 52.037 0.005 0.000 1.050 453 A CB -0.911 18.092 19.000 0.004 0.000 1.271 453 A HN 0.713 nan 8.150 nan 0.000 0.565 454 L N -1.841 119.387 121.223 0.008 0.000 2.439 454 L HA 0.829 5.160 4.340 -0.016 0.000 0.269 454 L C 0.117 176.992 176.870 0.008 0.000 1.179 454 L CA -0.007 54.840 54.840 0.011 0.000 0.828 454 L CB 1.179 43.247 42.059 0.015 0.000 1.106 454 L HN 0.643 nan 8.230 nan 0.000 0.467 455 A N 2.119 124.944 122.820 0.008 0.000 2.475 455 A HA 0.627 4.938 4.320 -0.016 0.000 0.300 455 A C -0.215 177.370 177.584 0.001 0.000 1.089 455 A CA 0.002 52.040 52.037 0.002 0.000 0.948 455 A CB 0.138 19.137 19.000 -0.001 0.000 1.508 455 A HN 1.078 nan 8.150 nan 0.000 0.385 456 G N 0.900 109.699 108.800 -0.002 0.000 2.705 456 G HA2 0.677 4.628 3.960 -0.016 0.000 0.299 456 G HA3 0.677 4.628 3.960 -0.016 0.000 0.299 456 G C -0.363 174.518 174.900 -0.032 0.000 1.315 456 G CA -0.361 44.735 45.100 -0.006 0.000 1.045 456 G HN 0.924 nan 8.290 nan 0.000 0.517 457 Q N -1.258 118.512 119.800 -0.050 0.000 2.486 457 Q HA 0.603 4.934 4.340 -0.016 0.000 0.274 457 Q C -1.085 174.812 176.000 -0.170 0.000 1.076 457 Q CA -0.891 54.858 55.803 -0.090 0.000 0.872 457 Q CB 1.819 30.512 28.738 -0.075 0.000 1.383 457 Q HN 0.444 nan 8.270 nan 0.000 0.478 458 I N 0.027 120.468 120.570 -0.215 0.000 2.404 458 I HA 0.447 4.608 4.170 -0.016 0.000 0.293 458 I C 0.716 176.565 176.117 -0.447 0.000 0.992 458 I CA 0.057 61.152 61.300 -0.343 0.000 1.149 458 I CB 1.667 39.520 38.000 -0.244 0.000 1.315 458 I HN 1.004 nan 8.210 nan 0.000 0.446 459 G N 3.945 112.211 108.800 -0.890 0.000 2.179 459 G HA2 -0.246 3.704 3.960 -0.016 0.000 0.260 459 G HA3 -0.246 3.704 3.960 -0.016 0.000 0.260 459 G C 0.214 174.852 174.900 -0.437 0.000 0.977 459 G CA 0.427 45.046 45.100 -0.802 0.000 0.641 459 G HN 0.826 nan 8.290 nan 0.000 0.533 460 T N -2.534 111.818 114.554 -0.337 0.000 2.883 460 T HA 0.639 4.980 4.350 -0.016 0.000 0.296 460 T C -0.190 174.618 174.700 0.179 0.000 1.117 460 T CA 0.261 62.399 62.100 0.063 0.000 1.006 460 T CB 2.870 71.752 68.868 0.023 0.000 1.191 460 T HN 0.102 nan 8.240 nan 0.000 0.508 461 D N -0.755 119.788 120.400 0.238 0.000 2.277 461 D HA 0.268 4.899 4.640 -0.016 0.000 0.279 461 D C 1.181 177.547 176.300 0.110 0.000 1.197 461 D CA -0.570 53.554 54.000 0.207 0.000 1.037 461 D CB 0.134 41.023 40.800 0.148 0.000 1.128 461 D HN 0.671 nan 8.370 nan 0.000 0.531 462 c N -1.129 117.519 118.600 0.081 0.000 2.700 462 c HA 0.595 5.156 4.570 -0.016 0.000 0.297 462 c C 0.872 174.983 174.090 0.034 0.000 1.293 462 c CA 0.637 56.996 56.329 0.050 0.000 1.756 462 c CB -1.111 41.426 42.510 0.045 0.000 2.210 462 c HN 0.779 nan 8.230 nan 0.000 0.553 463 D N 0.000 120.420 120.400 0.034 0.000 6.856 463 D HA 0.000 4.631 4.640 -0.016 0.000 0.175 463 D CA 0.000 54.014 54.000 0.023 0.000 0.868 463 D CB 0.000 40.810 40.800 0.016 0.000 0.688 463 D HN 0.000 nan 8.370 nan 0.000 0.683