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 3pz7_1_A DATA FIRST_RESID -2 DATA SEQUENCE PHXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXSS TCTKVLYFTD DATA SEQUENCE RSLTPFXVNI PKRLEEVTLK DFKAAIDREG NHRYHFKAMD PEFGTVKEEI DATA SEQUENCE FHDDDAIPGW EGKIVAWVEE D 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 -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.138 177.300 -0.269 0.000 1.155 -2 P CA 0.000 62.994 63.100 -0.177 0.000 0.800 -2 P CB 0.000 31.648 31.700 -0.087 0.000 0.726 387 S N 0.616 116.317 115.700 0.002 0.000 2.528 387 S HA 0.106 4.577 4.470 0.002 0.000 0.219 387 S C 1.052 175.647 174.600 -0.008 0.000 0.985 387 S CA 0.912 59.109 58.200 -0.004 0.000 0.914 387 S CB -0.290 62.904 63.200 -0.010 0.000 0.776 387 S HN 0.926 nan 8.310 nan 0.000 0.526 388 T N 0.668 115.218 114.554 -0.006 0.000 3.624 388 T HA 0.236 4.587 4.350 0.002 0.000 0.231 388 T C 0.405 175.103 174.700 -0.004 0.000 0.865 388 T CA -0.470 61.625 62.100 -0.008 0.000 0.926 388 T CB -1.373 67.491 68.868 -0.008 0.000 1.189 388 T HN 0.377 nan 8.240 nan 0.000 0.640 389 C N 1.740 121.038 119.300 -0.003 0.000 2.443 389 C HA 0.819 5.280 4.460 0.002 0.000 0.369 389 C C 0.466 175.457 174.990 0.002 0.000 1.241 389 C CA -0.345 58.674 59.018 0.003 0.000 2.413 389 C CB 0.959 28.703 27.740 0.005 0.000 2.451 389 C HN 0.682 nan 8.230 nan 0.000 0.595 390 T N 3.706 118.268 114.554 0.013 0.000 2.937 390 T HA 0.446 4.797 4.350 0.002 0.000 0.297 390 T C -0.734 173.991 174.700 0.042 0.000 0.991 390 T CA -0.587 61.526 62.100 0.021 0.000 0.990 390 T CB 0.500 69.382 68.868 0.024 0.000 0.991 390 T HN 1.001 nan 8.240 nan 0.000 0.440 391 K N 3.317 123.743 120.400 0.043 0.000 2.205 391 K HA 0.668 4.989 4.320 0.002 0.000 0.279 391 K C -0.899 175.756 176.600 0.092 0.000 1.027 391 K CA -0.813 55.508 56.287 0.057 0.000 0.932 391 K CB 1.378 33.901 32.500 0.038 0.000 1.032 391 K HN 0.314 nan 8.250 nan 0.000 0.466 392 V N 3.972 123.958 119.914 0.119 0.000 2.448 392 V HA 0.294 4.415 4.120 0.002 0.000 0.295 392 V C -0.749 175.439 176.094 0.157 0.000 1.025 392 V CA -1.058 61.358 62.300 0.193 0.000 0.859 392 V CB 1.277 33.272 31.823 0.286 0.000 0.988 392 V HN 0.724 nan 8.190 nan 0.000 0.431 393 L N 6.794 128.082 121.223 0.109 0.000 2.296 393 L HA 0.711 5.053 4.340 0.002 0.000 0.286 393 L C -0.902 175.957 176.870 -0.018 0.000 1.023 393 L CA -0.113 54.699 54.840 -0.048 0.000 0.812 393 L CB 1.133 43.112 42.059 -0.132 0.000 1.223 393 L HN 0.714 nan 8.230 nan 0.000 0.421 394 Y N 2.608 122.801 120.300 -0.180 0.000 2.477 394 Y HA 0.746 5.296 4.550 0.001 0.000 0.347 394 Y C -1.541 174.199 175.900 -0.267 0.000 0.981 394 Y CA -1.551 56.468 58.100 -0.135 0.000 1.033 394 Y CB 0.816 39.357 38.460 0.134 0.000 1.245 394 Y HN 0.388 nan 8.280 nan 0.000 0.455 395 F N 1.267 121.158 119.950 -0.099 0.000 2.432 395 F HA 0.708 5.235 4.527 0.002 0.000 0.329 395 F C 0.595 176.528 175.800 0.220 0.000 1.076 395 F CA -0.579 57.400 58.000 -0.034 0.000 1.018 395 F CB 2.234 41.159 39.000 -0.125 0.000 1.201 395 F HN 0.681 nan 8.300 nan 0.000 0.489 396 T N 0.110 114.914 114.554 0.417 0.000 2.916 396 T HA 0.196 4.547 4.350 0.002 0.000 0.292 396 T C 0.409 175.285 174.700 0.292 0.000 1.064 396 T CA -0.492 61.835 62.100 0.380 0.000 1.011 396 T CB 1.441 70.590 68.868 0.468 0.000 1.152 396 T HN 0.532 nan 8.240 nan 0.000 0.510 397 D N 0.907 121.446 120.400 0.231 0.000 2.178 397 D HA 0.004 4.645 4.640 0.002 0.000 0.202 397 D C 1.222 177.610 176.300 0.146 0.000 0.974 397 D CA 1.007 55.108 54.000 0.169 0.000 0.841 397 D CB 0.217 41.101 40.800 0.139 0.000 0.953 397 D HN 0.296 nan 8.370 nan 0.000 0.478 398 R N 0.155 120.755 120.500 0.167 0.000 3.585 398 R HA 0.301 4.642 4.340 0.002 0.000 0.324 398 R C -0.984 175.401 176.300 0.142 0.000 1.372 398 R CA -0.085 56.099 56.100 0.140 0.000 1.291 398 R CB 0.038 30.423 30.300 0.141 0.000 1.470 398 R HN -0.134 nan 8.270 nan 0.000 0.633 399 S N -0.111 115.653 115.700 0.107 0.000 2.614 399 S HA 0.095 4.566 4.470 0.002 0.000 0.280 399 S C -0.697 173.914 174.600 0.019 0.000 1.111 399 S CA -0.721 57.492 58.200 0.021 0.000 0.847 399 S CB 1.124 64.282 63.200 -0.069 0.000 1.079 399 S HN 0.289 nan 8.310 nan 0.000 0.452 400 L N 3.068 124.278 121.223 -0.022 0.000 2.463 400 L HA 0.516 4.857 4.340 0.002 0.000 0.219 400 L C 0.610 177.493 176.870 0.021 0.000 1.088 400 L CA 1.283 56.139 54.840 0.027 0.000 0.849 400 L CB 0.266 42.332 42.059 0.013 0.000 1.012 400 L HN 0.671 nan 8.230 nan 0.000 0.468 401 T N 2.719 117.198 114.554 -0.126 0.000 2.795 401 T HA 0.451 4.802 4.350 0.002 0.000 0.282 401 T C -2.523 171.871 174.700 -0.509 0.000 0.980 401 T CA -1.206 60.750 62.100 -0.241 0.000 1.012 401 T CB 1.257 69.966 68.868 -0.266 0.000 0.936 401 T HN 0.010 nan 8.240 nan 0.000 0.457 402 P HA 0.294 nan 4.420 nan 0.000 0.270 402 P C -0.690 176.094 177.300 -0.859 0.000 1.223 402 P CA -0.362 62.152 63.100 -0.976 0.000 0.785 402 P CB 0.421 31.402 31.700 -1.198 0.000 0.923 406 N N 0.712 119.432 118.700 0.033 0.000 2.319 406 N HA 0.751 5.492 4.740 0.002 0.000 0.305 406 N C -1.285 174.236 175.510 0.019 0.000 1.103 406 N CA -0.445 52.623 53.050 0.030 0.000 0.815 406 N CB 2.772 41.269 38.487 0.017 0.000 1.288 406 N HN 0.747 nan 8.380 nan 0.000 0.493 407 I N 2.369 122.955 120.570 0.028 0.000 2.354 407 I HA 0.247 4.418 4.170 0.002 0.000 0.292 407 I C -1.684 174.439 176.117 0.011 0.000 0.989 407 I CA -2.017 59.293 61.300 0.018 0.000 1.188 407 I CB 2.297 40.320 38.000 0.037 0.000 1.342 407 I HN 0.232 nan 8.210 nan 0.000 0.457 408 P HA 0.155 nan 4.420 nan 0.000 0.254 408 P C -0.440 176.859 177.300 -0.001 0.000 1.631 408 P CA 0.172 63.272 63.100 0.000 0.000 0.861 408 P CB 0.066 31.764 31.700 -0.004 0.000 1.663 409 K N -0.809 119.592 120.400 0.001 0.000 2.409 409 K HA 0.421 4.742 4.320 0.002 0.000 0.252 409 K C 1.274 177.873 176.600 -0.003 0.000 1.036 409 K CA -0.798 55.488 56.287 -0.002 0.000 0.871 409 K CB 2.009 34.508 32.500 -0.001 0.000 1.374 409 K HN -0.328 nan 8.250 nan 0.000 0.459 410 R N 0.111 120.606 120.500 -0.008 0.000 2.051 410 R HA 0.061 4.402 4.340 0.002 0.000 0.225 410 R C 0.786 177.077 176.300 -0.015 0.000 1.155 410 R CA 2.122 58.214 56.100 -0.014 0.000 0.945 410 R CB 0.049 30.338 30.300 -0.018 0.000 0.840 410 R HN 0.445 nan 8.270 nan 0.000 0.432 411 L N -2.000 119.216 121.223 -0.012 0.000 1.281 411 L HA -0.121 4.220 4.340 0.002 0.000 0.103 411 L C -0.105 176.758 176.870 -0.011 0.000 1.394 411 L CA 0.686 55.521 54.840 -0.008 0.000 1.209 411 L CB -0.657 41.394 42.059 -0.012 0.000 2.477 411 L HN 0.125 nan 8.230 nan 0.000 0.465 412 E N 1.282 121.475 120.200 -0.012 0.000 2.516 412 E HA -0.076 4.275 4.350 0.002 0.000 0.199 412 E C 0.691 177.284 176.600 -0.012 0.000 1.069 412 E CA 1.156 57.551 56.400 -0.009 0.000 0.876 412 E CB -0.040 29.655 29.700 -0.007 0.000 0.843 412 E HN 0.788 nan 8.360 nan 0.000 0.530 413 E N 0.497 120.689 120.200 -0.014 0.000 2.539 413 E HA 0.065 4.416 4.350 0.002 0.000 0.215 413 E C 0.460 177.050 176.600 -0.016 0.000 0.965 413 E CA -0.021 56.370 56.400 -0.013 0.000 1.019 413 E CB 1.375 31.069 29.700 -0.011 0.000 1.059 413 E HN 0.134 nan 8.360 nan 0.000 0.496 414 V N 1.277 121.180 119.914 -0.019 0.000 2.555 414 V HA 0.366 4.487 4.120 0.002 0.000 0.286 414 V C 0.051 176.117 176.094 -0.047 0.000 1.044 414 V CA -0.125 62.163 62.300 -0.020 0.000 1.026 414 V CB 0.997 32.819 31.823 -0.002 0.000 0.981 414 V HN 0.135 nan 8.190 nan 0.000 0.480 415 T N 2.763 117.293 114.554 -0.040 0.000 2.926 415 T HA 0.505 4.856 4.350 0.002 0.000 0.289 415 T C 0.683 175.344 174.700 -0.066 0.000 1.054 415 T CA -0.201 61.862 62.100 -0.061 0.000 1.015 415 T CB 1.522 70.371 68.868 -0.032 0.000 1.167 415 T HN 0.799 nan 8.240 nan 0.000 0.526 416 L N 0.507 121.672 121.223 -0.096 0.000 2.187 416 L HA 0.047 4.388 4.340 0.002 0.000 0.213 416 L C 2.395 179.249 176.870 -0.026 0.000 1.100 416 L CA 1.798 56.582 54.840 -0.093 0.000 0.765 416 L CB -0.834 41.160 42.059 -0.107 0.000 0.904 416 L HN 0.650 nan 8.230 nan 0.000 0.437 417 K N 0.273 120.662 120.400 -0.018 0.000 2.020 417 K HA -0.189 4.132 4.320 0.002 0.000 0.212 417 K C 1.816 178.408 176.600 -0.013 0.000 1.050 417 K CA 2.038 58.318 56.287 -0.012 0.000 0.929 417 K CB -0.699 31.797 32.500 -0.005 0.000 0.714 417 K HN 0.453 nan 8.250 nan 0.000 0.443 418 D N -0.615 119.785 120.400 0.001 0.000 2.097 418 D HA -0.156 4.485 4.640 0.002 0.000 0.197 418 D C 1.901 178.206 176.300 0.009 0.000 0.984 418 D CA 0.806 54.807 54.000 0.001 0.000 0.826 418 D CB -0.418 40.388 40.800 0.010 0.000 0.973 418 D HN 0.186 nan 8.370 nan 0.000 0.460 419 F N 2.180 122.072 119.950 -0.098 0.000 2.095 419 F HA -0.188 4.340 4.527 0.002 0.000 0.298 419 F C 2.159 177.865 175.800 -0.158 0.000 1.104 419 F CA 1.477 59.419 58.000 -0.096 0.000 1.232 419 F CB 0.013 38.988 39.000 -0.041 0.000 0.987 419 F HN -0.221 nan 8.300 nan 0.000 0.475 420 K N 0.148 120.503 120.400 -0.075 0.000 2.044 420 K HA -0.233 4.088 4.320 0.002 0.000 0.210 420 K C 2.314 178.774 176.600 -0.233 0.000 1.049 420 K CA 1.515 57.687 56.287 -0.191 0.000 0.927 420 K CB -0.659 31.775 32.500 -0.110 0.000 0.713 420 K HN 0.401 nan 8.250 nan 0.000 0.443 421 A N 1.253 123.978 122.820 -0.159 0.000 1.873 421 A HA -0.119 4.202 4.320 0.002 0.000 0.215 421 A C 2.363 179.831 177.584 -0.192 0.000 1.186 421 A CA 1.887 53.841 52.037 -0.137 0.000 0.616 421 A CB -0.807 18.143 19.000 -0.083 0.000 0.823 421 A HN 0.371 nan 8.150 nan 0.000 0.442 422 A N 0.751 123.435 122.820 -0.227 0.000 1.873 422 A HA -0.182 4.139 4.320 0.002 0.000 0.218 422 A C 2.128 179.507 177.584 -0.341 0.000 1.193 422 A CA 1.897 53.791 52.037 -0.239 0.000 0.629 422 A CB -0.932 17.941 19.000 -0.212 0.000 0.826 422 A HN 1.100 nan 8.150 nan 0.000 0.447 423 I N -3.836 116.366 120.570 -0.613 0.000 3.111 423 I HA 0.070 4.241 4.170 0.002 0.000 0.272 423 I C 0.696 176.539 176.117 -0.456 0.000 1.268 423 I CA 1.356 62.201 61.300 -0.758 0.000 1.467 423 I CB -0.654 36.485 38.000 -1.435 0.000 1.087 423 I HN 0.291 nan 8.210 nan 0.000 0.467 424 D N 1.838 122.041 120.400 -0.329 0.000 2.782 424 D HA -0.185 4.456 4.640 0.002 0.000 0.230 424 D C -0.087 176.114 176.300 -0.165 0.000 1.165 424 D CA 0.589 54.471 54.000 -0.196 0.000 0.664 424 D CB -0.103 40.611 40.800 -0.144 0.000 1.056 424 D HN 0.403 nan 8.370 nan 0.000 0.423 425 R N 0.669 121.040 120.500 -0.215 0.000 2.500 425 R HA 0.563 4.904 4.340 0.002 0.000 0.275 425 R C 0.303 176.620 176.300 0.028 0.000 1.051 425 R CA -0.188 55.824 56.100 -0.147 0.000 1.088 425 R CB 0.868 30.967 30.300 -0.336 0.000 1.063 425 R HN 0.332 nan 8.270 nan 0.000 0.511 426 E N -0.847 119.455 120.200 0.171 0.000 2.312 426 E HA 0.583 4.934 4.350 0.002 0.000 0.267 426 E C -0.343 176.403 176.600 0.244 0.000 0.894 426 E CA -0.253 56.271 56.400 0.206 0.000 0.773 426 E CB 2.146 31.896 29.700 0.084 0.000 1.241 426 E HN 0.728 nan 8.360 nan 0.000 0.432 427 G N 2.157 111.018 108.800 0.103 0.000 2.342 427 G HA2 -0.159 3.802 3.960 0.002 0.000 0.220 427 G HA3 -0.159 3.802 3.960 0.002 0.000 0.220 427 G C -1.311 173.454 174.900 -0.226 0.000 1.243 427 G CA -0.905 44.140 45.100 -0.092 0.000 1.083 427 G HN 0.468 nan 8.290 nan 0.000 0.500 428 N N 1.252 119.708 118.700 -0.405 0.000 2.444 428 N HA 0.624 5.365 4.740 0.002 0.000 0.262 428 N C -0.875 174.310 175.510 -0.541 0.000 0.974 428 N CA -0.113 52.749 53.050 -0.314 0.000 0.933 428 N CB 1.139 39.542 38.487 -0.140 0.000 1.137 428 N HN 0.597 nan 8.380 nan 0.000 0.498 429 H N 0.025 119.042 119.070 -0.089 0.000 2.865 429 H HA 0.513 5.070 4.556 0.001 0.000 0.372 429 H C -0.181 174.769 175.328 -0.630 0.000 1.173 429 H CA -0.743 55.109 56.048 -0.326 0.000 1.147 429 H CB 2.047 31.572 29.762 -0.394 0.000 1.805 429 H HN 0.197 nan 8.280 nan 0.000 0.553 430 R N 1.148 121.346 120.500 -0.503 0.000 2.604 430 R HA 0.417 4.758 4.340 0.002 0.000 0.287 430 R C -1.253 174.543 176.300 -0.841 0.000 0.970 430 R CA -0.832 54.903 56.100 -0.608 0.000 0.946 430 R CB 1.280 31.425 30.300 -0.258 0.000 1.127 430 R HN 0.543 nan 8.270 nan 0.000 0.473 431 Y N 0.836 120.913 120.300 -0.371 0.000 2.326 431 Y HA 0.335 4.885 4.550 0.001 0.000 0.329 431 Y C -0.379 175.106 175.900 -0.691 0.000 0.973 431 Y CA -0.911 56.948 58.100 -0.401 0.000 1.162 431 Y CB 1.536 39.922 38.460 -0.123 0.000 1.147 431 Y HN 0.531 nan 8.280 nan 0.000 0.456 432 H N 2.789 121.650 119.070 -0.348 0.000 2.538 432 H HA 0.625 5.182 4.556 0.001 0.000 0.353 432 H C -1.485 173.671 175.328 -0.287 0.000 1.109 432 H CA -0.902 55.044 56.048 -0.170 0.000 1.192 432 H CB 1.468 31.188 29.762 -0.070 0.000 1.555 432 H HN 0.463 nan 8.280 nan 0.000 0.518 433 F N 0.761 120.907 119.950 0.327 0.000 2.556 433 F HA 0.296 4.824 4.527 0.002 0.000 0.314 433 F C 0.222 176.238 175.800 0.359 0.000 1.106 433 F CA -1.191 56.995 58.000 0.310 0.000 0.911 433 F CB 1.644 40.687 39.000 0.072 0.000 1.190 433 F HN 0.310 nan 8.300 nan 0.000 0.448 434 K N 2.342 123.116 120.400 0.622 0.000 2.437 434 K HA 0.450 4.771 4.320 0.002 0.000 0.277 434 K C -0.658 176.121 176.600 0.298 0.000 1.073 434 K CA 0.212 56.768 56.287 0.450 0.000 1.105 434 K CB -0.018 32.727 32.500 0.407 0.000 0.881 434 K HN 0.786 nan 8.250 nan 0.000 0.475 435 A N 4.685 127.638 122.820 0.221 0.000 2.515 435 A HA 0.613 4.934 4.320 0.002 0.000 0.296 435 A C -1.205 176.444 177.584 0.108 0.000 1.094 435 A CA -0.929 51.204 52.037 0.160 0.000 0.718 435 A CB 1.407 20.503 19.000 0.159 0.000 1.307 435 A HN 0.714 nan 8.150 nan 0.000 0.408 436 M N 1.554 121.196 119.600 0.070 0.000 2.101 436 M HA 0.297 4.778 4.480 0.002 0.000 0.340 436 M C -1.139 175.184 176.300 0.037 0.000 1.057 436 M CA -0.163 55.158 55.300 0.036 0.000 0.984 436 M CB 1.279 33.867 32.600 -0.020 0.000 1.560 436 M HN 0.815 nan 8.290 nan 0.000 0.435 437 D N 4.961 125.389 120.400 0.045 0.000 2.193 437 D HA 0.362 5.003 4.640 0.002 0.000 0.244 437 D C -1.606 174.676 176.300 -0.030 0.000 1.064 437 D CA -1.744 52.264 54.000 0.013 0.000 0.845 437 D CB 1.783 42.611 40.800 0.046 0.000 1.148 437 D HN 0.284 nan 8.370 nan 0.000 0.464 438 P HA -0.097 nan 4.420 nan 0.000 0.228 438 P C 0.219 177.458 177.300 -0.101 0.000 1.151 438 P CA 1.028 64.088 63.100 -0.067 0.000 0.770 438 P CB 0.446 32.108 31.700 -0.064 0.000 0.786 439 E N -1.595 118.488 120.200 -0.194 0.000 2.256 439 E HA 0.083 4.434 4.350 0.002 0.000 0.198 439 E C 1.161 177.655 176.600 -0.176 0.000 0.908 439 E CA 0.443 56.669 56.400 -0.291 0.000 0.915 439 E CB -0.043 29.306 29.700 -0.585 0.000 0.890 439 E HN 0.167 nan 8.360 nan 0.000 0.484 440 F N 0.338 120.288 119.950 -0.000 0.000 2.721 440 F HA 0.335 4.863 4.527 0.002 0.000 0.301 440 F C 1.384 177.179 175.800 -0.009 0.000 1.096 440 F CA 0.547 58.545 58.000 -0.004 0.000 1.308 440 F CB 0.401 39.400 39.000 -0.001 0.000 1.086 440 F HN 0.078 nan 8.300 nan 0.000 0.587 441 G N 0.164 109.044 108.800 0.133 0.000 2.498 441 G HA2 -0.247 3.714 3.960 0.002 0.000 0.245 441 G HA3 -0.247 3.714 3.960 0.002 0.000 0.245 441 G C -0.132 174.811 174.900 0.072 0.000 1.204 441 G CA -0.339 44.805 45.100 0.073 0.000 0.933 441 G HN 0.099 nan 8.290 nan 0.000 0.574 442 T N 1.519 116.101 114.554 0.048 0.000 2.794 442 T HA 0.554 4.905 4.350 0.002 0.000 0.296 442 T C 0.533 175.262 174.700 0.049 0.000 0.949 442 T CA 0.501 62.630 62.100 0.048 0.000 1.101 442 T CB 0.858 69.746 68.868 0.033 0.000 0.905 442 T HN 1.822 nan 8.240 nan 0.000 0.516 443 V N 0.876 120.829 119.914 0.066 0.000 3.130 443 V HA 0.652 4.773 4.120 0.002 0.000 0.310 443 V C -0.985 175.125 176.094 0.027 0.000 1.158 443 V CA -1.470 60.849 62.300 0.031 0.000 1.029 443 V CB 2.128 34.001 31.823 0.084 0.000 1.057 443 V HN 0.677 nan 8.190 nan 0.000 0.436 444 K N 2.246 122.601 120.400 -0.075 0.000 2.257 444 K HA 0.372 4.693 4.320 0.002 0.000 0.270 444 K C -0.347 176.316 176.600 0.106 0.000 1.098 444 K CA -0.098 56.151 56.287 -0.063 0.000 0.943 444 K CB 0.966 33.196 32.500 -0.450 0.000 1.316 444 K HN 0.956 nan 8.250 nan 0.000 0.447 445 E N 2.890 123.220 120.200 0.216 0.000 2.130 445 E HA 0.071 4.422 4.350 0.002 0.000 0.284 445 E C -0.725 176.027 176.600 0.254 0.000 1.018 445 E CA -0.683 55.855 56.400 0.230 0.000 0.817 445 E CB 0.942 30.765 29.700 0.205 0.000 1.078 445 E HN 0.396 nan 8.360 nan 0.000 0.396 446 E N 4.445 124.758 120.200 0.187 0.000 2.392 446 E HA 0.150 4.501 4.350 0.002 0.000 0.264 446 E C -0.691 175.902 176.600 -0.012 0.000 1.024 446 E CA -0.105 56.229 56.400 -0.110 0.000 0.903 446 E CB 0.632 30.159 29.700 -0.289 0.000 0.963 446 E HN 0.579 nan 8.360 nan 0.000 0.432 447 I N 4.411 124.933 120.570 -0.080 0.000 2.689 447 I HA 0.208 4.379 4.170 0.002 0.000 0.299 447 I C -0.368 175.671 176.117 -0.130 0.000 1.059 447 I CA -0.656 60.675 61.300 0.053 0.000 1.055 447 I CB 1.410 39.465 38.000 0.092 0.000 1.243 447 I HN 0.705 nan 8.210 nan 0.000 0.425 448 F N 1.096 121.053 119.950 0.012 0.000 2.640 448 F HA 0.218 4.746 4.527 0.002 0.000 0.285 448 F C 0.876 176.552 175.800 -0.206 0.000 1.031 448 F CA -0.134 57.795 58.000 -0.119 0.000 1.240 448 F CB 0.421 39.212 39.000 -0.349 0.000 1.011 448 F HN 0.348 nan 8.300 nan 0.000 0.656 449 H N 1.041 120.257 119.070 0.244 0.000 2.489 449 H HA 0.131 4.688 4.556 0.002 0.000 0.322 449 H C 0.132 175.493 175.328 0.054 0.000 1.091 449 H CA -0.411 55.717 56.048 0.133 0.000 1.291 449 H CB 1.410 31.233 29.762 0.101 0.000 1.436 449 H HN 0.036 nan 8.280 nan 0.000 0.480 450 D N 1.262 121.758 120.400 0.161 0.000 2.228 450 D HA -0.163 4.478 4.640 0.002 0.000 0.203 450 D C 1.279 177.607 176.300 0.047 0.000 0.988 450 D CA 1.417 55.457 54.000 0.066 0.000 0.864 450 D CB 0.186 41.023 40.800 0.061 0.000 0.928 450 D HN 0.563 nan 8.370 nan 0.000 0.469 451 D N -0.297 120.148 120.400 0.074 0.000 2.360 451 D HA -0.025 4.616 4.640 0.002 0.000 0.210 451 D C -0.465 175.849 176.300 0.024 0.000 1.047 451 D CA -0.069 53.952 54.000 0.034 0.000 0.854 451 D CB 0.163 40.977 40.800 0.022 0.000 0.936 451 D HN -0.008 nan 8.370 nan 0.000 0.514 452 D N 0.439 120.868 120.400 0.048 0.000 2.414 452 D HA 0.281 4.922 4.640 0.002 0.000 0.242 452 D C 0.122 176.395 176.300 -0.045 0.000 1.129 452 D CA 0.050 54.064 54.000 0.022 0.000 0.885 452 D CB 1.118 41.957 40.800 0.066 0.000 1.198 452 D HN 0.106 nan 8.370 nan 0.000 0.437 453 A N 2.095 124.886 122.820 -0.050 0.000 2.407 453 A HA 0.434 4.755 4.320 0.002 0.000 0.248 453 A C 0.346 177.834 177.584 -0.160 0.000 1.082 453 A CA -0.430 51.559 52.037 -0.081 0.000 0.785 453 A CB -0.028 18.945 19.000 -0.046 0.000 1.020 453 A HN 0.629 nan 8.150 nan 0.000 0.489 454 I N 0.168 120.600 120.570 -0.230 0.000 2.460 454 I HA 0.691 4.862 4.170 0.002 0.000 0.298 454 I C -2.676 173.309 176.117 -0.220 0.000 0.989 454 I CA -2.621 58.436 61.300 -0.406 0.000 1.173 454 I CB 1.986 39.509 38.000 -0.795 0.000 1.338 454 I HN 0.292 nan 8.210 nan 0.000 0.456 455 P HA 0.531 nan 4.420 nan 0.000 0.279 455 P C -0.265 177.077 177.300 0.070 0.000 1.239 455 P CA -0.117 62.986 63.100 0.005 0.000 0.789 455 P CB 1.399 33.140 31.700 0.068 0.000 0.933 456 G N 0.639 109.517 108.800 0.129 0.000 2.731 456 G HA2 0.602 4.563 3.960 0.002 0.000 0.309 456 G HA3 0.602 4.563 3.960 0.002 0.000 0.309 456 G C -2.399 172.687 174.900 0.310 0.000 1.273 456 G CA -0.567 44.645 45.100 0.187 0.000 0.798 456 G HN 0.602 nan 8.290 nan 0.000 0.509 457 W N 0.410 121.742 121.300 0.052 0.000 4.020 457 W HA 0.356 5.017 4.660 0.001 0.000 0.293 457 W C -0.597 175.947 176.519 0.041 0.000 1.236 457 W CA -0.344 57.029 57.345 0.046 0.000 1.265 457 W CB 0.780 30.273 29.460 0.054 0.000 1.248 457 W HN 0.849 nan 8.180 nan 0.000 0.501 458 E N 3.302 122.967 120.200 -0.891 0.000 2.238 458 E HA -0.214 4.137 4.350 0.002 0.000 0.219 458 E C 0.987 177.411 176.600 -0.294 0.000 1.275 458 E CA 1.578 57.533 56.400 -0.742 0.000 0.714 458 E CB -1.306 27.827 29.700 -0.945 0.000 1.154 458 E HN 1.083 nan 8.360 nan 0.000 0.363 459 G N 0.107 108.806 108.800 -0.169 0.000 2.136 459 G HA2 -0.339 3.622 3.960 0.002 0.000 0.242 459 G HA3 -0.339 3.622 3.960 0.002 0.000 0.242 459 G C 0.031 174.928 174.900 -0.006 0.000 0.989 459 G CA 0.767 45.825 45.100 -0.070 0.000 0.682 459 G HN 0.265 nan 8.290 nan 0.000 0.522 460 K N -0.521 119.898 120.400 0.032 0.000 2.378 460 K HA 0.769 5.090 4.320 0.002 0.000 0.252 460 K C -0.340 176.341 176.600 0.135 0.000 0.931 460 K CA -0.766 55.576 56.287 0.091 0.000 0.794 460 K CB 1.957 34.532 32.500 0.125 0.000 1.181 460 K HN 0.163 nan 8.250 nan 0.000 0.425 461 I N 2.417 123.076 120.570 0.149 0.000 2.509 461 I HA 0.375 4.546 4.170 0.002 0.000 0.293 461 I C -0.934 175.300 176.117 0.195 0.000 1.020 461 I CA -1.146 60.269 61.300 0.191 0.000 1.088 461 I CB 2.099 40.226 38.000 0.212 0.000 1.267 461 I HN 0.184 nan 8.210 nan 0.000 0.430 462 V N 4.919 124.951 119.914 0.196 0.000 2.448 462 V HA 0.867 4.988 4.120 0.002 0.000 0.295 462 V C -0.134 175.958 176.094 -0.003 0.000 1.025 462 V CA -0.462 61.878 62.300 0.066 0.000 0.859 462 V CB 1.369 33.221 31.823 0.048 0.000 0.988 462 V HN 0.831 nan 8.190 nan 0.000 0.431 463 A N 4.443 127.141 122.820 -0.204 0.000 2.515 463 A HA 0.919 5.240 4.320 0.002 0.000 0.296 463 A C -1.606 175.799 177.584 -0.298 0.000 1.094 463 A CA -0.637 51.249 52.037 -0.252 0.000 0.718 463 A CB 1.806 20.673 19.000 -0.221 0.000 1.307 463 A HN 0.781 nan 8.150 nan 0.000 0.408 464 W N 1.374 122.677 121.300 0.005 0.000 2.785 464 W HA 0.557 5.218 4.660 0.001 0.000 0.333 464 W C -1.250 175.330 176.519 0.102 0.000 1.062 464 W CA -0.598 56.844 57.345 0.161 0.000 1.233 464 W CB 2.203 31.705 29.460 0.070 0.000 1.413 464 W HN 0.537 nan 8.180 nan 0.000 0.489 465 V N 2.274 122.409 119.914 0.367 0.000 2.513 465 V HA 0.410 4.531 4.120 0.002 0.000 0.299 465 V C -0.281 175.918 176.094 0.174 0.000 1.035 465 V CA -0.818 61.594 62.300 0.187 0.000 0.889 465 V CB 1.869 33.771 31.823 0.132 0.000 0.988 465 V HN 0.497 nan 8.190 nan 0.000 0.440 466 E N 1.703 121.957 120.200 0.089 0.000 2.369 466 E HA 0.497 4.848 4.350 0.002 0.000 0.270 466 E C -1.193 175.481 176.600 0.123 0.000 0.909 466 E CA -0.973 55.494 56.400 0.111 0.000 0.775 466 E CB 2.379 32.125 29.700 0.078 0.000 1.270 466 E HN 0.741 nan 8.360 nan 0.000 0.445 467 E N 1.119 121.382 120.200 0.106 0.000 2.360 467 E HA 0.157 4.508 4.350 0.002 0.000 0.269 467 E C -0.813 175.768 176.600 -0.033 0.000 1.022 467 E CA 0.095 56.510 56.400 0.025 0.000 0.887 467 E CB 0.653 30.368 29.700 0.026 0.000 0.990 467 E HN 0.259 nan 8.360 nan 0.000 0.426 468 D N 0.000 120.341 120.400 -0.099 0.000 6.856 468 D HA 0.000 4.641 4.640 0.002 0.000 0.175 468 D CA 0.000 53.959 54.000 -0.068 0.000 0.868 468 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 468 D HN 0.000 nan 8.370 nan 0.000 0.683