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 3d9x_1_B DATA FIRST_RESID 385 DATA SEQUENCE GGWNLTVNND NNTVVSSGGA LDLSSGSKNL KIVKDGKKNN VTFDVARDLT DATA SEQUENCE LKSIKLDGVT LNETGLFIAN GPQITASGIN AGSQKITGVA EGTDANDAVN DATA SEQUENCE FGQLKKIETE V 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 385 G HA2 0.000 nan 3.960 nan 0.000 0.244 385 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 385 G C 0.000 174.925 174.900 0.041 0.000 0.946 385 G CA 0.000 45.106 45.100 0.009 0.000 0.502 386 G N -1.043 107.803 108.800 0.078 0.000 2.333 386 G HA2 0.485 4.444 3.960 -0.001 0.000 0.330 386 G HA3 0.485 4.444 3.960 -0.001 0.000 0.330 386 G C -1.189 173.800 174.900 0.149 0.000 1.465 386 G CA 0.044 45.188 45.100 0.073 0.000 0.996 386 G HN 1.372 nan 8.290 nan 0.000 0.655 387 W N 0.506 121.809 121.300 0.005 0.000 2.799 387 W HA 0.736 5.394 4.660 -0.003 0.000 0.349 387 W C -0.945 175.577 176.519 0.005 0.000 1.100 387 W CA -1.355 55.993 57.345 0.005 0.000 1.174 387 W CB 1.062 30.526 29.460 0.005 0.000 1.427 387 W HN 0.457 nan 8.180 nan 0.000 0.547 388 N N 2.193 120.999 118.700 0.177 0.000 2.438 388 N HA 0.435 5.174 4.740 -0.001 0.000 0.282 388 N C -1.406 174.165 175.510 0.101 0.000 1.037 388 N CA -0.564 52.498 53.050 0.020 0.000 0.942 388 N CB 2.405 40.926 38.487 0.055 0.000 1.136 388 N HN 0.346 nan 8.380 nan 0.000 0.481 389 L N 2.038 123.219 121.223 -0.070 0.000 2.356 389 L HA 0.483 4.822 4.340 -0.001 0.000 0.277 389 L C -0.140 176.740 176.870 0.017 0.000 0.996 389 L CA -0.299 54.558 54.840 0.029 0.000 0.822 389 L CB 1.459 43.443 42.059 -0.125 0.000 1.256 389 L HN 0.604 nan 8.230 nan 0.000 0.413 390 T N 1.620 116.210 114.554 0.059 0.000 2.930 390 T HA 0.826 5.175 4.350 -0.001 0.000 0.290 390 T C -0.801 173.923 174.700 0.040 0.000 1.052 390 T CA -0.832 61.288 62.100 0.034 0.000 1.017 390 T CB 1.781 70.668 68.868 0.030 0.000 1.137 390 T HN 0.345 nan 8.240 nan 0.000 0.511 391 V N 2.695 122.624 119.914 0.024 0.000 2.483 391 V HA 0.414 4.534 4.120 -0.001 0.000 0.297 391 V C -0.239 175.863 176.094 0.014 0.000 1.027 391 V CA -0.931 61.382 62.300 0.022 0.000 0.855 391 V CB 1.054 32.890 31.823 0.021 0.000 0.995 391 V HN 1.061 nan 8.190 nan 0.000 0.424 392 N N 4.128 122.834 118.700 0.010 0.000 2.721 392 N HA -0.238 4.502 4.740 -0.001 0.000 0.249 392 N C 0.575 176.089 175.510 0.007 0.000 1.072 392 N CA 1.263 54.316 53.050 0.006 0.000 0.710 392 N CB -1.215 37.274 38.487 0.004 0.000 0.993 392 N HN 1.042 nan 8.380 nan 0.000 0.547 393 N N -2.302 116.404 118.700 0.011 0.000 2.828 393 N HA -0.190 4.550 4.740 -0.001 0.000 0.248 393 N C -1.035 174.480 175.510 0.009 0.000 1.044 393 N CA 1.655 54.712 53.050 0.012 0.000 0.851 393 N CB -0.332 38.160 38.487 0.009 0.000 1.136 393 N HN 0.482 nan 8.380 nan 0.000 0.572 394 D N -0.372 120.033 120.400 0.008 0.000 2.414 394 D HA 0.401 5.041 4.640 -0.001 0.000 0.241 394 D C 0.272 176.573 176.300 0.002 0.000 1.008 394 D CA -0.521 53.481 54.000 0.004 0.000 1.001 394 D CB 0.652 41.454 40.800 0.003 0.000 1.277 394 D HN 0.193 nan 8.370 nan 0.000 0.538 395 N N 0.159 118.857 118.700 -0.003 0.000 2.740 395 N HA -0.205 4.535 4.740 -0.001 0.000 0.248 395 N C -0.364 175.136 175.510 -0.016 0.000 1.062 395 N CA 0.174 53.219 53.050 -0.009 0.000 0.704 395 N CB -1.051 37.432 38.487 -0.006 0.000 0.968 395 N HN 0.354 nan 8.380 nan 0.000 0.547 396 N N 1.112 119.803 118.700 -0.015 0.000 2.412 396 N HA 0.025 4.764 4.740 -0.001 0.000 0.258 396 N C -0.210 175.272 175.510 -0.047 0.000 1.236 396 N CA 1.347 54.382 53.050 -0.025 0.000 0.882 396 N CB 0.535 39.012 38.487 -0.016 0.000 1.066 396 N HN 0.392 nan 8.380 nan 0.000 0.465 397 T N -1.035 113.471 114.554 -0.080 0.000 2.883 397 T HA 0.398 4.747 4.350 -0.001 0.000 0.296 397 T C -0.376 174.218 174.700 -0.176 0.000 1.117 397 T CA -0.876 61.158 62.100 -0.110 0.000 1.006 397 T CB 1.242 70.042 68.868 -0.114 0.000 1.191 397 T HN 0.080 nan 8.240 nan 0.000 0.508 398 V N 1.953 121.761 119.914 -0.176 0.000 2.432 398 V HA 0.368 4.487 4.120 -0.001 0.000 0.275 398 V C 0.101 175.993 176.094 -0.336 0.000 1.043 398 V CA -0.718 61.439 62.300 -0.237 0.000 0.925 398 V CB 1.367 33.106 31.823 -0.140 0.000 0.985 398 V HN 0.820 nan 8.190 nan 0.000 0.466 399 V N 5.655 125.202 119.914 -0.612 0.000 2.339 399 V HA 0.215 4.334 4.120 -0.001 0.000 0.261 399 V C 0.778 176.637 176.094 -0.391 0.000 1.058 399 V CA -0.184 61.731 62.300 -0.641 0.000 0.897 399 V CB 0.781 31.863 31.823 -1.236 0.000 1.052 399 V HN 1.050 nan 8.190 nan 0.000 0.480 400 S N 3.457 119.046 115.700 -0.185 0.000 2.614 400 S HA 0.315 4.784 4.470 -0.001 0.000 0.265 400 S C 0.460 175.054 174.600 -0.010 0.000 1.303 400 S CA -0.440 57.715 58.200 -0.077 0.000 1.000 400 S CB 1.240 64.408 63.200 -0.055 0.000 0.935 400 S HN 0.648 nan 8.310 nan 0.000 0.551 401 S N 0.655 116.370 115.700 0.025 0.000 2.544 401 S HA 0.411 4.881 4.470 -0.001 0.000 0.290 401 S C 1.497 176.115 174.600 0.029 0.000 1.276 401 S CA 0.626 58.854 58.200 0.047 0.000 1.075 401 S CB -1.139 62.086 63.200 0.042 0.000 0.849 401 S HN 2.164 nan 8.310 nan 0.000 0.494 402 G N 3.382 112.205 108.800 0.039 0.000 2.162 402 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.260 402 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.260 402 G C 0.557 175.467 174.900 0.016 0.000 0.976 402 G CA 0.234 45.350 45.100 0.027 0.000 0.655 402 G HN 1.201 nan 8.290 nan 0.000 0.533 403 G N -0.656 108.150 108.800 0.010 0.000 2.535 403 G HA2 0.806 4.765 3.960 -0.001 0.000 0.282 403 G HA3 0.806 4.765 3.960 -0.001 0.000 0.282 403 G C 0.029 174.932 174.900 0.005 0.000 1.350 403 G CA 0.207 45.300 45.100 -0.013 0.000 1.039 403 G HN 1.656 nan 8.290 nan 0.000 0.509 404 A N -1.117 121.696 122.820 -0.012 0.000 2.422 404 A HA 0.642 4.962 4.320 -0.001 0.000 0.302 404 A C -1.512 176.070 177.584 -0.004 0.000 1.041 404 A CA -0.479 51.563 52.037 0.007 0.000 0.708 404 A CB 1.975 20.979 19.000 0.006 0.000 1.257 404 A HN 1.197 nan 8.150 nan 0.000 0.414 405 L N 1.450 122.693 121.223 0.033 0.000 2.381 405 L HA 0.761 5.101 4.340 -0.001 0.000 0.274 405 L C -1.077 175.825 176.870 0.053 0.000 0.988 405 L CA -0.158 54.706 54.840 0.040 0.000 0.824 405 L CB 1.858 43.979 42.059 0.103 0.000 1.263 405 L HN 0.745 nan 8.230 nan 0.000 0.410 406 D N 3.933 124.356 120.400 0.038 0.000 2.278 406 D HA 0.555 5.195 4.640 -0.001 0.000 0.245 406 D C -1.362 174.969 176.300 0.051 0.000 1.052 406 D CA -0.199 53.824 54.000 0.037 0.000 0.834 406 D CB 1.209 42.021 40.800 0.020 0.000 1.194 406 D HN 0.591 nan 8.370 nan 0.000 0.481 407 L N 3.338 124.593 121.223 0.054 0.000 2.305 407 L HA 0.548 4.887 4.340 -0.001 0.000 0.284 407 L C -0.199 176.687 176.870 0.027 0.000 1.013 407 L CA -0.684 54.198 54.840 0.070 0.000 0.819 407 L CB 1.444 43.568 42.059 0.108 0.000 1.227 407 L HN 0.467 nan 8.230 nan 0.000 0.417 408 S N 0.944 116.666 115.700 0.037 0.000 2.599 408 S HA 0.654 5.123 4.470 -0.001 0.000 0.287 408 S C -0.528 174.089 174.600 0.028 0.000 1.105 408 S CA -0.814 57.394 58.200 0.013 0.000 0.899 408 S CB 1.979 65.186 63.200 0.012 0.000 1.100 408 S HN 0.391 nan 8.310 nan 0.000 0.482 409 S N 0.449 116.155 115.700 0.010 0.000 2.562 409 S HA 0.530 5.000 4.470 -0.001 0.000 0.275 409 S C 1.301 175.915 174.600 0.023 0.000 1.281 409 S CA -0.311 57.903 58.200 0.024 0.000 1.045 409 S CB 1.106 64.311 63.200 0.008 0.000 0.962 409 S HN 1.020 nan 8.310 nan 0.000 0.503 410 G N 0.852 109.670 108.800 0.030 0.000 2.777 410 G HA2 0.276 4.235 3.960 -0.001 0.000 0.211 410 G HA3 0.276 4.235 3.960 -0.001 0.000 0.211 410 G C 0.316 175.227 174.900 0.018 0.000 1.149 410 G CA 0.419 45.533 45.100 0.023 0.000 0.785 410 G HN 0.832 nan 8.290 nan 0.000 0.536 411 S N -1.960 113.751 115.700 0.019 0.000 2.611 411 S HA 0.354 4.823 4.470 -0.001 0.000 0.268 411 S C 0.380 174.988 174.600 0.013 0.000 1.156 411 S CA -0.447 57.762 58.200 0.015 0.000 0.817 411 S CB 1.468 64.678 63.200 0.016 0.000 1.122 411 S HN -0.048 nan 8.310 nan 0.000 0.466 412 K N 0.304 120.710 120.400 0.010 0.000 2.360 412 K HA 0.012 4.331 4.320 -0.001 0.000 0.201 412 K C 0.943 177.550 176.600 0.012 0.000 1.046 412 K CA 1.196 57.488 56.287 0.008 0.000 0.945 412 K CB -0.339 32.166 32.500 0.007 0.000 0.750 412 K HN 0.520 nan 8.250 nan 0.000 0.464 413 N N 0.470 119.180 118.700 0.016 0.000 2.459 413 N HA -0.081 4.658 4.740 -0.001 0.000 0.181 413 N C -0.259 175.267 175.510 0.027 0.000 1.046 413 N CA 0.520 53.582 53.050 0.020 0.000 0.904 413 N CB 0.094 38.594 38.487 0.021 0.000 0.964 413 N HN 0.103 nan 8.380 nan 0.000 0.444 414 L N 1.095 122.336 121.223 0.030 0.000 2.356 414 L HA 0.352 4.691 4.340 -0.001 0.000 0.277 414 L C -1.091 175.794 176.870 0.026 0.000 0.996 414 L CA -0.610 54.256 54.840 0.043 0.000 0.822 414 L CB 1.355 43.452 42.059 0.064 0.000 1.256 414 L HN -0.277 nan 8.230 nan 0.000 0.413 415 K N 6.776 127.189 120.400 0.021 0.000 2.213 415 K HA 0.579 4.898 4.320 -0.001 0.000 0.270 415 K C -1.019 175.541 176.600 -0.066 0.000 1.002 415 K CA -0.200 56.077 56.287 -0.017 0.000 0.868 415 K CB 1.750 34.242 32.500 -0.012 0.000 1.093 415 K HN 0.574 nan 8.250 nan 0.000 0.454 416 I N 2.298 122.785 120.570 -0.137 0.000 2.436 416 I HA 0.341 4.510 4.170 -0.001 0.000 0.289 416 I C -0.616 175.361 176.117 -0.234 0.000 1.010 416 I CA -1.237 59.872 61.300 -0.320 0.000 1.098 416 I CB 2.036 39.783 38.000 -0.421 0.000 1.266 416 I HN 0.021 nan 8.210 nan 0.000 0.434 417 V N 5.924 125.694 119.914 -0.239 0.000 2.531 417 V HA 0.366 4.486 4.120 -0.001 0.000 0.301 417 V C -0.240 175.773 176.094 -0.136 0.000 1.034 417 V CA -0.782 61.434 62.300 -0.140 0.000 0.865 417 V CB 2.133 33.903 31.823 -0.088 0.000 0.995 417 V HN 0.653 nan 8.190 nan 0.000 0.424 418 K N 2.396 122.737 120.400 -0.098 0.000 2.159 418 K HA 0.359 4.678 4.320 -0.001 0.000 0.266 418 K C -0.164 176.411 176.600 -0.042 0.000 0.975 418 K CA -0.591 55.656 56.287 -0.067 0.000 0.865 418 K CB 1.127 33.596 32.500 -0.052 0.000 1.087 418 K HN 0.693 nan 8.250 nan 0.000 0.446 419 D N 3.868 124.251 120.400 -0.028 0.000 2.767 419 D HA 0.153 4.792 4.640 -0.001 0.000 0.231 419 D C 0.791 177.083 176.300 -0.013 0.000 1.105 419 D CA 1.099 55.088 54.000 -0.018 0.000 1.024 419 D CB -0.557 40.236 40.800 -0.011 0.000 1.123 419 D HN 0.808 nan 8.370 nan 0.000 0.470 420 G N 2.463 111.254 108.800 -0.015 0.000 2.629 420 G HA2 -0.425 3.534 3.960 -0.001 0.000 0.313 420 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.313 420 G C 1.101 175.997 174.900 -0.006 0.000 1.217 420 G CA 0.530 45.624 45.100 -0.010 0.000 0.994 420 G HN 0.486 nan 8.290 nan 0.000 0.549 421 K N 1.098 121.495 120.400 -0.004 0.000 2.432 421 K HA 0.071 4.390 4.320 -0.001 0.000 0.196 421 K C 0.506 177.106 176.600 0.000 0.000 1.038 421 K CA 0.603 56.889 56.287 -0.001 0.000 0.986 421 K CB 0.001 32.501 32.500 0.000 0.000 0.782 421 K HN 0.174 nan 8.250 nan 0.000 0.485 422 K N 1.274 121.673 120.400 -0.002 0.000 2.249 422 K HA 0.090 4.409 4.320 -0.001 0.000 0.280 422 K C -0.376 176.224 176.600 0.001 0.000 1.033 422 K CA -0.108 56.179 56.287 -0.000 0.000 0.946 422 K CB 0.626 33.125 32.500 -0.002 0.000 1.005 422 K HN 0.043 nan 8.250 nan 0.000 0.469 423 N N 2.205 120.907 118.700 0.003 0.000 3.303 423 N HA -0.003 4.736 4.740 -0.001 0.000 0.304 423 N C -0.910 174.606 175.510 0.009 0.000 1.302 423 N CA -0.340 52.714 53.050 0.007 0.000 1.213 423 N CB -0.190 38.300 38.487 0.005 0.000 1.481 423 N HN 0.534 nan 8.380 nan 0.000 0.546 424 N N -1.879 116.826 118.700 0.009 0.000 2.287 424 N HA 0.460 5.199 4.740 -0.001 0.000 0.289 424 N C -1.635 173.879 175.510 0.006 0.000 1.066 424 N CA -0.802 52.258 53.050 0.016 0.000 0.841 424 N CB 1.573 40.069 38.487 0.015 0.000 1.599 424 N HN -0.254 nan 8.380 nan 0.000 0.476 425 V N 0.695 120.624 119.914 0.024 0.000 2.588 425 V HA 0.703 4.822 4.120 -0.001 0.000 0.304 425 V C -0.209 175.884 176.094 -0.002 0.000 1.042 425 V CA -0.636 61.643 62.300 -0.036 0.000 0.877 425 V CB 1.573 33.369 31.823 -0.045 0.000 0.996 425 V HN 0.966 nan 8.190 nan 0.000 0.425 426 T N 1.220 115.713 114.554 -0.102 0.000 2.856 426 T HA 0.809 5.158 4.350 -0.001 0.000 0.283 426 T C -0.995 173.615 174.700 -0.150 0.000 1.008 426 T CA -0.460 61.639 62.100 -0.000 0.000 0.997 426 T CB 1.309 70.186 68.868 0.014 0.000 0.992 426 T HN 0.213 nan 8.240 nan 0.000 0.454 427 F N 1.397 121.351 119.950 0.006 0.000 2.495 427 F HA 0.704 5.233 4.527 0.002 0.000 0.327 427 F C 0.253 176.056 175.800 0.006 0.000 1.103 427 F CA -0.607 57.397 58.000 0.008 0.000 0.949 427 F CB 2.171 41.176 39.000 0.009 0.000 1.142 427 F HN 0.635 nan 8.300 nan 0.000 0.457 428 D N 0.748 121.242 120.400 0.157 0.000 2.609 428 D HA 0.386 5.025 4.640 -0.001 0.000 0.239 428 D C -1.362 174.985 176.300 0.077 0.000 1.229 428 D CA -0.321 53.739 54.000 0.100 0.000 0.808 428 D CB 2.838 43.673 40.800 0.059 0.000 1.448 428 D HN 0.153 nan 8.370 nan 0.000 0.433 429 V N 1.365 121.314 119.914 0.058 0.000 2.614 429 V HA 0.530 4.649 4.120 -0.001 0.000 0.291 429 V C 0.850 176.962 176.094 0.031 0.000 1.049 429 V CA -0.512 61.814 62.300 0.043 0.000 1.038 429 V CB 0.905 32.749 31.823 0.035 0.000 0.980 429 V HN 0.712 nan 8.190 nan 0.000 0.481 430 A N 5.739 128.574 122.820 0.026 0.000 2.498 430 A HA 0.225 4.545 4.320 -0.001 0.000 0.239 430 A C 1.332 178.925 177.584 0.016 0.000 1.068 430 A CA -0.160 51.888 52.037 0.018 0.000 0.766 430 A CB 0.091 19.100 19.000 0.015 0.000 1.003 430 A HN 0.810 nan 8.150 nan 0.000 0.497 431 R N 0.724 121.232 120.500 0.013 0.000 2.189 431 R HA -0.012 4.327 4.340 -0.001 0.000 0.218 431 R C -0.689 175.617 176.300 0.010 0.000 1.074 431 R CA 0.731 56.838 56.100 0.012 0.000 0.991 431 R CB -0.027 30.278 30.300 0.010 0.000 0.883 431 R HN 0.711 nan 8.270 nan 0.000 0.457 432 D N 1.160 121.566 120.400 0.010 0.000 2.414 432 D HA 0.284 4.923 4.640 -0.001 0.000 0.232 432 D C -0.157 176.149 176.300 0.011 0.000 1.070 432 D CA -0.208 53.797 54.000 0.009 0.000 0.839 432 D CB 1.890 42.694 40.800 0.007 0.000 1.079 432 D HN -0.099 nan 8.370 nan 0.000 0.521 433 L N 1.144 122.374 121.223 0.012 0.000 2.344 433 L HA 0.452 4.791 4.340 -0.001 0.000 0.272 433 L C 0.384 177.262 176.870 0.013 0.000 1.035 433 L CA -0.517 54.331 54.840 0.013 0.000 0.807 433 L CB 1.802 43.870 42.059 0.015 0.000 1.237 433 L HN 0.141 nan 8.230 nan 0.000 0.442 434 T N 3.650 118.213 114.554 0.013 0.000 2.815 434 T HA 0.671 5.020 4.350 -0.001 0.000 0.289 434 T C -0.359 174.350 174.700 0.015 0.000 1.000 434 T CA -0.381 61.727 62.100 0.013 0.000 0.958 434 T CB 0.953 69.828 68.868 0.012 0.000 0.944 434 T HN 0.263 nan 8.240 nan 0.000 0.442 435 L N 2.179 123.412 121.223 0.017 0.000 2.327 435 L HA 0.576 4.915 4.340 -0.001 0.000 0.258 435 L C 1.278 178.160 176.870 0.020 0.000 1.024 435 L CA -1.058 53.793 54.840 0.018 0.000 0.825 435 L CB 2.364 44.435 42.059 0.020 0.000 1.386 435 L HN 0.466 nan 8.230 nan 0.000 0.417 436 K N 0.375 120.786 120.400 0.019 0.000 2.128 436 K HA 0.102 4.421 4.320 -0.001 0.000 0.202 436 K C 0.258 176.874 176.600 0.026 0.000 1.050 436 K CA 0.899 57.198 56.287 0.020 0.000 0.966 436 K CB 0.434 32.943 32.500 0.015 0.000 0.759 436 K HN 0.682 nan 8.250 nan 0.000 0.454 437 S N -0.818 114.897 115.700 0.025 0.000 2.567 437 S HA 0.493 4.962 4.470 -0.001 0.000 0.270 437 S C -0.984 173.633 174.600 0.028 0.000 1.152 437 S CA -1.147 57.072 58.200 0.031 0.000 0.835 437 S CB 1.169 64.384 63.200 0.024 0.000 1.115 437 S HN 0.088 nan 8.310 nan 0.000 0.459 438 I N 1.064 121.655 120.570 0.035 0.000 2.533 438 I HA 0.520 4.689 4.170 -0.001 0.000 0.290 438 I C -0.627 175.510 176.117 0.034 0.000 1.056 438 I CA -0.624 60.694 61.300 0.030 0.000 1.057 438 I CB 2.295 40.313 38.000 0.029 0.000 1.240 438 I HN 0.696 nan 8.210 nan 0.000 0.423 439 K N 6.797 127.212 120.400 0.025 0.000 2.274 439 K HA 0.677 4.996 4.320 -0.001 0.000 0.262 439 K C -1.686 174.927 176.600 0.021 0.000 0.961 439 K CA -0.611 55.690 56.287 0.024 0.000 0.833 439 K CB 1.292 33.800 32.500 0.014 0.000 1.102 439 K HN 0.515 nan 8.250 nan 0.000 0.436 440 L N 4.867 126.104 121.223 0.024 0.000 2.433 440 L HA 0.231 4.570 4.340 -0.001 0.000 0.256 440 L C 0.047 176.929 176.870 0.019 0.000 1.063 440 L CA -0.435 54.417 54.840 0.020 0.000 0.922 440 L CB 0.874 42.945 42.059 0.020 0.000 1.238 440 L HN 0.932 nan 8.230 nan 0.000 0.466 441 D N 2.963 123.372 120.400 0.015 0.000 3.927 441 D HA -0.290 4.349 4.640 -0.001 0.000 0.142 441 D C 1.591 177.901 176.300 0.017 0.000 0.830 441 D CA 2.351 56.358 54.000 0.013 0.000 1.091 441 D CB -0.788 40.019 40.800 0.011 0.000 0.495 441 D HN 0.602 nan 8.370 nan 0.000 0.489 442 G N -0.566 108.246 108.800 0.019 0.000 2.920 442 G HA2 0.303 4.262 3.960 -0.001 0.000 0.208 442 G HA3 0.303 4.262 3.960 -0.001 0.000 0.208 442 G C 0.424 175.349 174.900 0.042 0.000 1.159 442 G CA 0.758 45.873 45.100 0.026 0.000 0.784 442 G HN 0.385 nan 8.290 nan 0.000 0.535 443 V N 1.118 121.058 119.914 0.043 0.000 2.439 443 V HA 0.481 4.600 4.120 -0.001 0.000 0.282 443 V C -0.088 176.049 176.094 0.072 0.000 1.039 443 V CA -0.267 62.069 62.300 0.060 0.000 0.913 443 V CB 1.477 33.325 31.823 0.042 0.000 0.983 443 V HN 0.059 nan 8.190 nan 0.000 0.460 444 T N 6.098 120.724 114.554 0.120 0.000 2.848 444 T HA 0.588 4.938 4.350 -0.001 0.000 0.285 444 T C -0.899 173.914 174.700 0.188 0.000 0.995 444 T CA -0.337 61.843 62.100 0.134 0.000 0.970 444 T CB 1.532 70.472 68.868 0.120 0.000 0.976 444 T HN 0.413 nan 8.240 nan 0.000 0.441 445 L N 4.966 126.265 121.223 0.126 0.000 2.333 445 L HA 0.746 5.086 4.340 -0.001 0.000 0.280 445 L C -0.522 176.417 176.870 0.116 0.000 1.004 445 L CA -0.178 54.731 54.840 0.114 0.000 0.820 445 L CB 0.914 43.008 42.059 0.059 0.000 1.247 445 L HN 0.842 nan 8.230 nan 0.000 0.416 446 N N 1.333 120.123 118.700 0.150 0.000 3.418 446 N HA 0.260 4.999 4.740 -0.001 0.000 0.316 446 N C -0.061 175.514 175.510 0.108 0.000 1.601 446 N CA -0.578 52.542 53.050 0.118 0.000 0.805 446 N CB 0.331 38.885 38.487 0.112 0.000 1.873 446 N HN 0.439 nan 8.380 nan 0.000 0.615 447 E N -1.162 119.090 120.200 0.086 0.000 2.478 447 E HA 0.019 4.368 4.350 -0.001 0.000 0.198 447 E C 0.244 176.895 176.600 0.084 0.000 1.046 447 E CA 1.157 57.597 56.400 0.067 0.000 0.870 447 E CB -0.185 29.542 29.700 0.046 0.000 0.818 447 E HN 0.606 nan 8.360 nan 0.000 0.527 448 T N -0.675 113.968 114.554 0.148 0.000 3.039 448 T HA 0.264 4.614 4.350 -0.001 0.000 0.250 448 T C 0.650 175.424 174.700 0.122 0.000 1.052 448 T CA 0.526 62.734 62.100 0.180 0.000 1.125 448 T CB 0.762 69.805 68.868 0.292 0.000 0.908 448 T HN 0.365 nan 8.240 nan 0.000 0.473 449 G N 0.714 109.582 108.800 0.114 0.000 2.373 449 G HA2 0.351 4.310 3.960 -0.001 0.000 0.250 449 G HA3 0.351 4.310 3.960 -0.001 0.000 0.250 449 G C -2.342 172.449 174.900 -0.182 0.000 1.304 449 G CA -0.884 44.141 45.100 -0.126 0.000 0.948 449 G HN 0.255 nan 8.290 nan 0.000 0.474 450 L N 0.400 121.377 121.223 -0.409 0.000 2.313 450 L HA 0.903 5.242 4.340 -0.001 0.000 0.283 450 L C -1.461 175.097 176.870 -0.519 0.000 1.013 450 L CA -0.964 53.718 54.840 -0.263 0.000 0.816 450 L CB 0.968 42.938 42.059 -0.149 0.000 1.236 450 L HN 0.412 nan 8.230 nan 0.000 0.419 451 F N 5.567 125.518 119.950 0.001 0.000 2.529 451 F HA 0.585 5.111 4.527 -0.002 0.000 0.320 451 F C -0.227 175.573 175.800 0.001 0.000 1.118 451 F CA -0.600 57.401 58.000 0.001 0.000 0.915 451 F CB 1.702 40.703 39.000 0.001 0.000 1.161 451 F HN 0.192 nan 8.300 nan 0.000 0.445 452 I N 2.928 123.589 120.570 0.152 0.000 2.389 452 I HA 0.472 4.642 4.170 -0.001 0.000 0.288 452 I C 0.016 176.188 176.117 0.092 0.000 0.999 452 I CA -1.047 60.310 61.300 0.096 0.000 1.129 452 I CB 1.642 39.671 38.000 0.048 0.000 1.288 452 I HN 0.730 nan 8.210 nan 0.000 0.444 453 A N 5.833 128.696 122.820 0.072 0.000 2.546 453 A HA 0.098 4.417 4.320 -0.001 0.000 0.243 453 A C 0.939 178.545 177.584 0.038 0.000 1.063 453 A CA 0.160 52.227 52.037 0.050 0.000 0.757 453 A CB -0.232 18.787 19.000 0.031 0.000 0.991 453 A HN 0.957 nan 8.150 nan 0.000 0.503 454 N N 0.128 118.848 118.700 0.035 0.000 2.741 454 N HA -0.178 4.561 4.740 -0.001 0.000 0.250 454 N C 0.315 175.840 175.510 0.025 0.000 1.115 454 N CA 1.579 54.644 53.050 0.025 0.000 0.724 454 N CB -1.523 36.974 38.487 0.017 0.000 1.090 454 N HN 1.325 nan 8.380 nan 0.000 0.558 455 G N -0.936 107.884 108.800 0.035 0.000 2.870 455 G HA2 0.687 4.646 3.960 -0.001 0.000 0.299 455 G HA3 0.687 4.646 3.960 -0.001 0.000 0.299 455 G C -3.063 171.854 174.900 0.029 0.000 1.324 455 G CA -0.720 44.396 45.100 0.026 0.000 0.808 455 G HN -0.049 nan 8.290 nan 0.000 0.535 456 P HA 0.297 nan 4.420 nan 0.000 0.272 456 P C -0.800 176.490 177.300 -0.017 0.000 1.240 456 P CA -0.109 62.988 63.100 -0.005 0.000 0.791 456 P CB 0.638 32.327 31.700 -0.020 0.000 0.978 457 Q N -0.035 119.729 119.800 -0.060 0.000 2.416 457 Q HA 0.753 5.092 4.340 -0.001 0.000 0.281 457 Q C -1.572 174.298 176.000 -0.218 0.000 1.067 457 Q CA -0.859 54.830 55.803 -0.190 0.000 0.809 457 Q CB 1.636 30.271 28.738 -0.172 0.000 1.418 457 Q HN 0.232 nan 8.270 nan 0.000 0.411 458 I N 2.086 122.451 120.570 -0.340 0.000 2.468 458 I HA 0.503 4.672 4.170 -0.001 0.000 0.285 458 I C -0.577 175.364 176.117 -0.293 0.000 1.039 458 I CA -0.408 60.750 61.300 -0.236 0.000 1.074 458 I CB 2.143 40.042 38.000 -0.167 0.000 1.228 458 I HN 0.974 nan 8.210 nan 0.000 0.436 459 T N 1.564 116.006 114.554 -0.187 0.000 2.696 459 T HA 0.607 4.956 4.350 -0.001 0.000 0.291 459 T C 0.918 175.583 174.700 -0.057 0.000 1.095 459 T CA -0.071 61.953 62.100 -0.126 0.000 1.026 459 T CB 1.647 70.468 68.868 -0.079 0.000 1.390 459 T HN 0.409 nan 8.240 nan 0.000 0.513 460 A N 0.512 123.319 122.820 -0.022 0.000 2.070 460 A HA 0.075 4.395 4.320 -0.001 0.000 0.220 460 A C 2.278 179.859 177.584 -0.006 0.000 1.159 460 A CA 1.938 53.969 52.037 -0.009 0.000 0.656 460 A CB -1.410 17.592 19.000 0.004 0.000 0.800 460 A HN 0.794 nan 8.150 nan 0.000 0.453 461 S N -1.257 114.442 115.700 -0.002 0.000 2.481 461 S HA 0.387 4.856 4.470 -0.001 0.000 0.231 461 S C 1.055 175.651 174.600 -0.008 0.000 0.996 461 S CA 0.770 58.971 58.200 0.002 0.000 0.942 461 S CB -0.223 62.985 63.200 0.014 0.000 0.768 461 S HN 1.521 nan 8.310 nan 0.000 0.520 462 G N 0.650 109.437 108.800 -0.021 0.000 2.331 462 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.479 462 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.479 462 G C -1.293 173.582 174.900 -0.042 0.000 1.262 462 G CA -1.037 44.048 45.100 -0.026 0.000 1.029 462 G HN 0.195 nan 8.290 nan 0.000 0.487 463 I N 1.734 122.283 120.570 -0.036 0.000 2.336 463 I HA 0.336 4.505 4.170 -0.001 0.000 0.292 463 I C 0.096 176.196 176.117 -0.029 0.000 0.991 463 I CA -0.753 60.520 61.300 -0.043 0.000 1.227 463 I CB 1.695 39.673 38.000 -0.036 0.000 1.366 463 I HN 0.478 nan 8.210 nan 0.000 0.466 464 N N 4.792 123.473 118.700 -0.032 0.000 2.408 464 N HA 0.356 5.095 4.740 -0.001 0.000 0.280 464 N C 0.168 175.670 175.510 -0.014 0.000 1.002 464 N CA -0.235 52.807 53.050 -0.013 0.000 0.907 464 N CB 2.155 40.642 38.487 0.001 0.000 1.161 464 N HN 0.755 nan 8.380 nan 0.000 0.488 465 A N 2.219 125.034 122.820 -0.008 0.000 2.251 465 A HA 0.273 4.592 4.320 -0.001 0.000 0.209 465 A C 1.248 178.831 177.584 -0.002 0.000 1.187 465 A CA 0.520 52.553 52.037 -0.008 0.000 0.823 465 A CB -0.522 18.474 19.000 -0.007 0.000 0.846 465 A HN 0.973 nan 8.150 nan 0.000 0.486 466 G N -1.161 107.641 108.800 0.003 0.000 2.147 466 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.244 466 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.244 466 G C 0.444 175.348 174.900 0.006 0.000 1.005 466 G CA 0.388 45.494 45.100 0.009 0.000 0.713 466 G HN 1.344 nan 8.290 nan 0.000 0.515 467 S N -1.655 114.047 115.700 0.004 0.000 3.711 467 S HA -0.169 4.300 4.470 -0.001 0.000 0.374 467 S C 0.188 174.786 174.600 -0.004 0.000 0.969 467 S CA 1.980 60.180 58.200 0.001 0.000 1.198 467 S CB -1.019 62.182 63.200 0.003 0.000 0.903 467 S HN 1.245 nan 8.310 nan 0.000 0.493 468 Q N -0.457 119.340 119.800 -0.006 0.000 2.418 468 Q HA 0.425 4.764 4.340 -0.001 0.000 0.282 468 Q C -0.663 175.329 176.000 -0.014 0.000 1.044 468 Q CA -1.114 54.683 55.803 -0.010 0.000 0.813 468 Q CB 1.685 30.419 28.738 -0.007 0.000 1.428 468 Q HN 0.233 nan 8.270 nan 0.000 0.402 469 K N 1.038 121.426 120.400 -0.020 0.000 2.440 469 K HA 0.185 4.505 4.320 -0.001 0.000 0.270 469 K C -0.412 176.179 176.600 -0.015 0.000 0.980 469 K CA 0.378 56.651 56.287 -0.023 0.000 0.953 469 K CB 0.375 32.854 32.500 -0.035 0.000 0.925 469 K HN 0.402 nan 8.250 nan 0.000 0.497 470 I N 2.503 123.067 120.570 -0.010 0.000 2.321 470 I HA 0.080 4.249 4.170 -0.001 0.000 0.291 470 I C 0.676 176.791 176.117 -0.003 0.000 0.998 470 I CA -0.482 60.815 61.300 -0.005 0.000 1.227 470 I CB 1.354 39.353 38.000 -0.000 0.000 1.368 470 I HN 0.694 nan 8.210 nan 0.000 0.466 471 T N 1.143 115.695 114.554 -0.003 0.000 2.936 471 T HA 0.601 4.950 4.350 -0.001 0.000 0.282 471 T C 0.885 175.588 174.700 0.005 0.000 1.003 471 T CA -0.127 61.972 62.100 -0.001 0.000 1.005 471 T CB 1.687 70.552 68.868 -0.005 0.000 1.097 471 T HN 0.991 nan 8.240 nan 0.000 0.532 472 G N 0.039 108.844 108.800 0.009 0.000 2.246 472 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.273 472 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.273 472 G C -0.091 174.816 174.900 0.012 0.000 1.055 472 G CA -0.011 45.095 45.100 0.010 0.000 0.851 472 G HN 1.096 nan 8.290 nan 0.000 0.500 473 V N 0.604 120.529 119.914 0.018 0.000 2.406 473 V HA 0.683 4.802 4.120 -0.001 0.000 0.272 473 V C 0.998 177.104 176.094 0.020 0.000 1.043 473 V CA -0.308 62.002 62.300 0.018 0.000 0.915 473 V CB 1.126 32.963 31.823 0.023 0.000 0.988 473 V HN 1.042 nan 8.190 nan 0.000 0.466 474 A N 4.540 127.368 122.820 0.014 0.000 2.371 474 A HA 0.452 4.771 4.320 -0.001 0.000 0.257 474 A C 0.548 178.139 177.584 0.012 0.000 1.089 474 A CA -0.535 51.509 52.037 0.012 0.000 0.794 474 A CB 0.133 19.138 19.000 0.008 0.000 1.029 474 A HN 1.017 nan 8.150 nan 0.000 0.488 475 E N 1.479 121.685 120.200 0.011 0.000 2.442 475 E HA 0.332 4.682 4.350 -0.001 0.000 0.262 475 E C 0.494 177.097 176.600 0.005 0.000 1.004 475 E CA -0.001 56.404 56.400 0.008 0.000 0.928 475 E CB 0.368 30.070 29.700 0.003 0.000 0.937 475 E HN 0.631 nan 8.360 nan 0.000 0.446 476 G N 1.159 109.962 108.800 0.005 0.000 2.444 476 G HA2 0.310 4.269 3.960 -0.001 0.000 0.268 476 G HA3 0.310 4.269 3.960 -0.001 0.000 0.268 476 G C 0.564 175.464 174.900 -0.000 0.000 1.203 476 G CA 0.091 45.193 45.100 0.003 0.000 0.835 476 G HN 0.716 nan 8.290 nan 0.000 0.543 477 T N -2.074 112.480 114.554 -0.001 0.000 2.980 477 T HA 0.189 4.538 4.350 -0.001 0.000 0.252 477 T C 0.136 174.835 174.700 -0.002 0.000 0.962 477 T CA -0.054 62.044 62.100 -0.002 0.000 0.932 477 T CB 0.472 69.339 68.868 -0.002 0.000 1.188 477 T HN 0.335 nan 8.240 nan 0.000 0.500 478 D N 1.022 121.421 120.400 -0.001 0.000 2.277 478 D HA 0.702 5.341 4.640 -0.001 0.000 0.250 478 D C 1.421 177.720 176.300 -0.001 0.000 1.032 478 D CA -0.045 53.954 54.000 -0.001 0.000 0.947 478 D CB 1.685 42.484 40.800 -0.001 0.000 1.159 478 D HN 0.215 nan 8.370 nan 0.000 0.460 479 A N 1.748 124.568 122.820 -0.001 0.000 1.927 479 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 479 A C 1.351 178.935 177.584 0.000 0.000 1.185 479 A CA 1.745 53.782 52.037 -0.001 0.000 0.639 479 A CB -0.595 18.405 19.000 -0.001 0.000 0.820 479 A HN 0.624 nan 8.150 nan 0.000 0.451 480 N N 0.125 118.825 118.700 0.000 0.000 2.268 480 N HA 0.126 4.865 4.740 -0.001 0.000 0.204 480 N C -0.982 174.528 175.510 0.001 0.000 1.124 480 N CA -0.053 52.998 53.050 0.000 0.000 0.838 480 N CB 0.284 38.771 38.487 -0.000 0.000 0.994 480 N HN 0.369 nan 8.380 nan 0.000 0.489 481 D N 0.861 121.261 120.400 0.001 0.000 2.304 481 D HA 0.254 4.893 4.640 -0.001 0.000 0.247 481 D C 0.341 176.644 176.300 0.004 0.000 1.089 481 D CA -0.199 53.803 54.000 0.002 0.000 0.910 481 D CB 0.949 41.750 40.800 0.002 0.000 1.199 481 D HN 0.154 nan 8.370 nan 0.000 0.426 482 A N 1.294 124.118 122.820 0.006 0.000 2.406 482 A HA 0.357 4.676 4.320 -0.001 0.000 0.243 482 A C -0.049 177.543 177.584 0.013 0.000 1.082 482 A CA -0.356 51.688 52.037 0.010 0.000 0.786 482 A CB 0.454 19.461 19.000 0.011 0.000 1.029 482 A HN 0.349 nan 8.150 nan 0.000 0.495 483 V N 2.505 122.430 119.914 0.019 0.000 2.483 483 V HA 0.335 4.455 4.120 -0.001 0.000 0.295 483 V C 0.021 176.139 176.094 0.040 0.000 1.035 483 V CA -0.669 61.645 62.300 0.022 0.000 0.896 483 V CB 1.480 33.315 31.823 0.020 0.000 0.986 483 V HN 1.101 nan 8.190 nan 0.000 0.447 484 N N 2.314 121.039 118.700 0.043 0.000 2.485 484 N HA 0.267 5.006 4.740 -0.001 0.000 0.280 484 N C 0.410 175.985 175.510 0.108 0.000 1.205 484 N CA -0.829 52.269 53.050 0.079 0.000 0.959 484 N CB 0.666 39.194 38.487 0.069 0.000 1.206 484 N HN 0.436 nan 8.380 nan 0.000 0.545 485 F N 0.283 120.232 119.950 -0.001 0.000 2.171 485 F HA 0.178 4.704 4.527 -0.001 0.000 0.300 485 F C 2.049 177.849 175.800 -0.001 0.000 1.090 485 F CA 1.880 59.879 58.000 -0.001 0.000 1.293 485 F CB -0.637 38.362 39.000 -0.001 0.000 1.013 485 F HN 0.649 nan 8.300 nan 0.000 0.486 486 G N -0.336 108.460 108.800 -0.007 0.000 2.442 486 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.219 486 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.219 486 G C 1.505 176.320 174.900 -0.142 0.000 1.141 486 G CA 0.899 45.940 45.100 -0.099 0.000 0.763 486 G HN 0.462 nan 8.290 nan 0.000 0.554 487 Q N -0.741 119.005 119.800 -0.090 0.000 2.079 487 Q HA -0.009 4.330 4.340 -0.001 0.000 0.200 487 Q C 2.498 178.427 176.000 -0.119 0.000 0.974 487 Q CA 1.020 56.775 55.803 -0.080 0.000 0.840 487 Q CB -0.255 28.460 28.738 -0.038 0.000 0.898 487 Q HN 0.434 nan 8.270 nan 0.000 0.430 488 L N 1.207 122.334 121.223 -0.160 0.000 2.046 488 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 488 L C 1.920 178.634 176.870 -0.261 0.000 1.077 488 L CA 1.812 56.545 54.840 -0.179 0.000 0.747 488 L CB -0.230 41.736 42.059 -0.156 0.000 0.896 488 L HN -0.041 nan 8.230 nan 0.000 0.432 489 K N 0.038 120.174 120.400 -0.439 0.000 2.097 489 K HA -0.206 4.113 4.320 -0.001 0.000 0.205 489 K C 2.131 178.611 176.600 -0.200 0.000 1.050 489 K CA 1.377 57.432 56.287 -0.386 0.000 0.938 489 K CB -0.325 31.860 32.500 -0.525 0.000 0.718 489 K HN 0.414 nan 8.250 nan 0.000 0.442 490 K N 1.150 121.452 120.400 -0.163 0.000 2.074 490 K HA -0.109 4.210 4.320 -0.001 0.000 0.209 490 K C 2.081 178.634 176.600 -0.078 0.000 1.048 490 K CA 1.263 57.492 56.287 -0.098 0.000 0.926 490 K CB -0.083 32.370 32.500 -0.077 0.000 0.713 490 K HN 0.040 nan 8.250 nan 0.000 0.444 491 I N 0.476 120.997 120.570 -0.082 0.000 2.439 491 I HA -0.180 3.990 4.170 -0.001 0.000 0.251 491 I C 2.431 178.514 176.117 -0.056 0.000 1.139 491 I CA 0.984 62.249 61.300 -0.059 0.000 1.438 491 I CB -0.266 37.703 38.000 -0.052 0.000 1.085 491 I HN 0.371 nan 8.210 nan 0.000 0.427 492 E N 0.843 120.998 120.200 -0.075 0.000 2.106 492 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 492 E C 2.008 178.579 176.600 -0.048 0.000 0.984 492 E CA 1.725 58.089 56.400 -0.061 0.000 0.806 492 E CB 0.154 29.808 29.700 -0.078 0.000 0.750 492 E HN 0.378 nan 8.360 nan 0.000 0.458 493 T N 0.576 115.096 114.554 -0.056 0.000 2.777 493 T HA -0.108 4.241 4.350 -0.001 0.000 0.266 493 T C 1.488 176.170 174.700 -0.031 0.000 1.040 493 T CA 1.225 63.300 62.100 -0.041 0.000 1.141 493 T CB -0.181 68.659 68.868 -0.045 0.000 0.868 493 T HN 0.247 nan 8.240 nan 0.000 0.444 494 E N 0.339 120.519 120.200 -0.033 0.000 2.160 494 E HA -0.030 4.319 4.350 -0.001 0.000 0.195 494 E C 1.127 177.715 176.600 -0.020 0.000 0.991 494 E CA 0.338 56.722 56.400 -0.025 0.000 0.810 494 E CB -0.024 29.660 29.700 -0.026 0.000 0.742 494 E HN 0.224 nan 8.360 nan 0.000 0.466 495 V N 0.000 119.901 119.914 -0.021 0.000 2.409 495 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 495 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 495 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 495 V HN 0.000 nan 8.190 nan 0.000 0.556