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 2hy5_1_C DATA FIRST_RESID 402 DATA SEQUENCE SILHTVNKSP FERNSLESCL KFATEGASVL LFEDGIYAAL AGTRVESQVT DATA SEQUENCE EALGKLKLYV LGPDLKARGF SDERVIPGIS VVDYAGFVDL TTECDTVQAW DATA SEQUENCE L 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 402 S HA 0.000 nan 4.470 nan 0.000 0.327 402 S C 0.000 174.602 174.600 0.003 0.000 1.055 402 S CA 0.000 58.217 58.200 0.029 0.000 1.107 402 S CB 0.000 63.211 63.200 0.018 0.000 0.593 403 I N 2.050 122.616 120.570 -0.006 0.000 2.460 403 I HA 0.560 4.730 4.170 0.000 0.000 0.298 403 I C -0.638 175.397 176.117 -0.137 0.000 0.989 403 I CA -1.168 60.062 61.300 -0.117 0.000 1.173 403 I CB 1.833 39.683 38.000 -0.250 0.000 1.338 403 I HN 0.298 nan 8.210 nan 0.000 0.456 404 L N 6.608 127.747 121.223 -0.141 0.000 2.262 404 L HA 0.393 4.733 4.340 0.000 0.000 0.288 404 L C -0.564 176.263 176.870 -0.072 0.000 1.035 404 L CA 0.045 54.853 54.840 -0.054 0.000 0.820 404 L CB 0.234 42.279 42.059 -0.024 0.000 1.204 404 L HN 0.440 nan 8.230 nan 0.000 0.424 405 H N 3.099 122.271 119.070 0.170 0.000 2.502 405 H HA 0.450 5.006 4.556 0.000 0.000 0.327 405 H C -0.299 175.176 175.328 0.244 0.000 1.099 405 H CA -0.146 56.078 56.048 0.295 0.000 1.323 405 H CB 1.339 31.309 29.762 0.347 0.000 1.450 405 H HN 0.674 nan 8.280 nan 0.000 0.502 406 T N -0.157 114.657 114.554 0.434 0.000 2.829 406 T HA 0.524 4.874 4.350 0.000 0.000 0.280 406 T C -0.246 174.741 174.700 0.478 0.000 0.999 406 T CA -0.856 61.467 62.100 0.372 0.000 0.983 406 T CB 1.196 70.273 68.868 0.348 0.000 0.968 406 T HN 0.220 nan 8.240 nan 0.000 0.446 407 V N 4.025 124.167 119.914 0.379 0.000 2.443 407 V HA 0.435 4.555 4.120 0.000 0.000 0.293 407 V C 0.609 176.743 176.094 0.066 0.000 1.021 407 V CA -0.893 61.540 62.300 0.222 0.000 0.848 407 V CB 1.207 33.077 31.823 0.078 0.000 0.998 407 V HN 1.114 nan 8.190 nan 0.000 0.424 408 N N 2.125 120.761 118.700 -0.106 0.000 2.187 408 N HA 0.239 4.979 4.740 0.000 0.000 0.212 408 N C 0.071 175.447 175.510 -0.223 0.000 1.152 408 N CA -0.653 52.126 53.050 -0.452 0.000 0.872 408 N CB 0.715 38.710 38.487 -0.820 0.000 1.025 408 N HN 0.331 nan 8.380 nan 0.000 0.514 409 K N 0.805 121.152 120.400 -0.088 0.000 2.203 409 K HA 0.296 4.616 4.320 0.000 0.000 0.251 409 K C -0.564 176.022 176.600 -0.024 0.000 0.944 409 K CA -0.785 55.482 56.287 -0.034 0.000 0.829 409 K CB 1.879 34.379 32.500 -0.001 0.000 1.125 409 K HN 0.072 nan 8.250 nan 0.000 0.430 410 S N 3.163 118.882 115.700 0.031 0.000 2.552 410 S HA 0.072 4.543 4.470 0.000 0.000 0.289 410 S C -1.398 173.123 174.600 -0.132 0.000 1.304 410 S CA -0.872 57.348 58.200 0.033 0.000 1.063 410 S CB 0.346 63.635 63.200 0.148 0.000 0.848 410 S HN 0.444 nan 8.310 nan 0.000 0.499 411 P HA 0.016 nan 4.420 nan 0.000 0.233 411 P C 0.614 177.629 177.300 -0.475 0.000 1.167 411 P CA 0.925 63.738 63.100 -0.479 0.000 0.770 411 P CB -0.090 31.220 31.700 -0.650 0.000 0.837 412 F N -0.178 119.762 119.950 -0.017 0.000 2.714 412 F HA 0.156 4.683 4.527 0.000 0.000 0.294 412 F C 2.499 178.285 175.800 -0.025 0.000 1.120 412 F CA 0.149 58.130 58.000 -0.032 0.000 1.398 412 F CB -0.247 38.717 39.000 -0.061 0.000 1.120 412 F HN -0.070 nan 8.300 nan 0.000 0.589 413 E N 0.566 120.827 120.200 0.102 0.000 2.132 413 E HA 0.139 4.489 4.350 0.000 0.000 0.193 413 E C 0.569 177.191 176.600 0.036 0.000 0.951 413 E CA 0.627 57.069 56.400 0.069 0.000 0.843 413 E CB 0.387 30.127 29.700 0.067 0.000 0.807 413 E HN 0.026 nan 8.360 nan 0.000 0.467 414 R N 0.135 120.641 120.500 0.010 0.000 2.919 414 R HA 0.352 4.692 4.340 0.000 0.000 0.260 414 R C 0.259 176.553 176.300 -0.010 0.000 1.067 414 R CA -0.019 56.087 56.100 0.011 0.000 1.003 414 R CB 0.809 31.122 30.300 0.022 0.000 1.192 414 R HN 0.146 nan 8.270 nan 0.000 0.488 415 N N -0.362 118.344 118.700 0.011 0.000 2.336 415 N HA -0.022 4.718 4.740 0.000 0.000 0.189 415 N C -0.028 175.482 175.510 0.000 0.000 1.113 415 N CA 0.274 53.325 53.050 0.001 0.000 0.858 415 N CB 0.284 38.789 38.487 0.029 0.000 0.970 415 N HN 0.307 nan 8.380 nan 0.000 0.471 416 S N 1.327 117.042 115.700 0.024 0.000 2.359 416 S HA -0.078 4.392 4.470 0.000 0.000 0.224 416 S C 1.716 176.250 174.600 -0.111 0.000 1.035 416 S CA 0.627 58.861 58.200 0.056 0.000 1.018 416 S CB -0.334 62.933 63.200 0.112 0.000 0.876 416 S HN 0.360 nan 8.310 nan 0.000 0.448 417 L N 1.892 123.032 121.223 -0.139 0.000 2.046 417 L HA -0.123 4.217 4.340 0.000 0.000 0.208 417 L C 2.176 178.887 176.870 -0.266 0.000 1.077 417 L CA 1.925 56.635 54.840 -0.217 0.000 0.747 417 L CB -0.960 40.985 42.059 -0.190 0.000 0.896 417 L HN 0.404 nan 8.230 nan 0.000 0.432 418 E N -0.425 119.655 120.200 -0.199 0.000 2.077 418 E HA -0.183 4.167 4.350 0.000 0.000 0.193 418 E C 2.132 178.597 176.600 -0.225 0.000 0.989 418 E CA 1.566 57.855 56.400 -0.185 0.000 0.800 418 E CB -0.004 29.625 29.700 -0.118 0.000 0.746 418 E HN 0.483 nan 8.360 nan 0.000 0.452 419 S N 0.520 116.091 115.700 -0.215 0.000 2.368 419 S HA -0.177 4.293 4.470 0.000 0.000 0.224 419 S C 2.158 176.421 174.600 -0.562 0.000 1.029 419 S CA 0.906 58.999 58.200 -0.178 0.000 0.988 419 S CB -0.403 62.824 63.200 0.046 0.000 0.838 419 S HN 0.467 nan 8.310 nan 0.000 0.462 420 C N 2.222 120.880 119.300 -1.069 0.000 2.436 420 C HA -0.001 4.459 4.460 0.000 0.000 0.277 420 C C 2.401 176.976 174.990 -0.692 0.000 1.241 420 C CA 0.641 58.807 59.018 -1.421 0.000 1.721 420 C CB -1.575 25.391 27.740 -1.290 0.000 2.043 420 C HN 0.581 nan 8.230 nan 0.000 0.472 421 L N 0.806 121.745 121.223 -0.473 0.000 2.265 421 L HA -0.131 4.209 4.340 0.000 0.000 0.215 421 L C 2.746 179.443 176.870 -0.288 0.000 1.117 421 L CA 1.924 56.573 54.840 -0.318 0.000 0.782 421 L CB -0.798 41.116 42.059 -0.242 0.000 0.914 421 L HN 0.517 nan 8.230 nan 0.000 0.441 422 K N 0.355 120.550 120.400 -0.342 0.000 2.116 422 K HA -0.101 4.219 4.320 0.000 0.000 0.203 422 K C 1.801 178.096 176.600 -0.509 0.000 1.052 422 K CA 1.278 57.299 56.287 -0.442 0.000 0.952 422 K CB 0.027 32.172 32.500 -0.591 0.000 0.729 422 K HN 0.153 nan 8.250 nan 0.000 0.446 423 F N 0.984 120.848 119.950 -0.144 0.000 2.714 423 F HA 0.314 4.841 4.527 0.000 0.000 0.294 423 F C 0.879 176.666 175.800 -0.022 0.000 1.120 423 F CA -0.382 57.609 58.000 -0.015 0.000 1.398 423 F CB 0.227 39.320 39.000 0.156 0.000 1.120 423 F HN -0.061 nan 8.300 nan 0.000 0.589 424 A N 1.065 123.849 122.820 -0.060 0.000 2.477 424 A HA 0.412 4.732 4.320 0.000 0.000 0.246 424 A C 0.583 178.191 177.584 0.040 0.000 1.078 424 A CA 0.113 52.097 52.037 -0.088 0.000 0.770 424 A CB -0.312 18.492 19.000 -0.326 0.000 1.011 424 A HN 0.267 nan 8.150 nan 0.000 0.494 425 T N 0.128 114.761 114.554 0.132 0.000 2.952 425 T HA 0.533 4.883 4.350 0.000 0.000 0.286 425 T C 0.016 174.761 174.700 0.075 0.000 1.024 425 T CA -0.621 61.533 62.100 0.089 0.000 1.029 425 T CB 0.884 69.815 68.868 0.106 0.000 1.094 425 T HN 0.732 nan 8.240 nan 0.000 0.515 426 E N 0.134 120.363 120.200 0.047 0.000 2.765 426 E HA 0.295 4.645 4.350 0.000 0.000 0.256 426 E C 1.458 178.090 176.600 0.053 0.000 0.935 426 E CA 1.678 58.101 56.400 0.038 0.000 0.954 426 E CB -0.784 28.932 29.700 0.026 0.000 0.908 426 E HN 1.208 nan 8.360 nan 0.000 0.500 427 G N 2.341 111.173 108.800 0.053 0.000 2.217 427 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 427 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 427 G C 0.467 175.420 174.900 0.089 0.000 0.990 427 G CA 0.152 45.289 45.100 0.062 0.000 0.627 427 G HN 1.033 nan 8.290 nan 0.000 0.522 428 A N -0.027 122.863 122.820 0.117 0.000 2.346 428 A HA 0.770 5.090 4.320 0.000 0.000 0.252 428 A C 0.655 178.350 177.584 0.185 0.000 1.089 428 A CA 1.062 53.201 52.037 0.170 0.000 0.797 428 A CB 0.617 19.784 19.000 0.279 0.000 1.047 428 A HN 1.083 nan 8.150 nan 0.000 0.494 429 S N -1.106 114.724 115.700 0.217 0.000 2.532 429 S HA 0.634 5.104 4.470 0.000 0.000 0.301 429 S C -0.863 173.901 174.600 0.273 0.000 1.083 429 S CA -0.502 57.849 58.200 0.252 0.000 1.025 429 S CB 1.681 65.012 63.200 0.218 0.000 1.056 429 S HN 0.639 nan 8.310 nan 0.000 0.494 430 V N 3.000 123.070 119.914 0.261 0.000 2.577 430 V HA 0.525 4.645 4.120 0.000 0.000 0.303 430 V C -1.083 175.118 176.094 0.179 0.000 1.042 430 V CA -0.695 61.727 62.300 0.202 0.000 0.872 430 V CB 1.589 33.469 31.823 0.094 0.000 0.998 430 V HN 0.709 nan 8.190 nan 0.000 0.423 431 L N 6.287 127.566 121.223 0.092 0.000 2.333 431 L HA 0.671 5.011 4.340 0.000 0.000 0.280 431 L C -0.908 175.985 176.870 0.037 0.000 1.004 431 L CA -0.030 54.798 54.840 -0.019 0.000 0.820 431 L CB 1.423 43.285 42.059 -0.328 0.000 1.247 431 L HN 0.568 nan 8.230 nan 0.000 0.416 432 L N 6.567 127.811 121.223 0.036 0.000 2.272 432 L HA 0.576 4.916 4.340 0.000 0.000 0.289 432 L C -0.664 176.282 176.870 0.127 0.000 1.032 432 L CA -0.494 54.389 54.840 0.071 0.000 0.810 432 L CB 0.798 42.850 42.059 -0.013 0.000 1.205 432 L HN 0.663 nan 8.230 nan 0.000 0.422 433 F N 0.587 120.457 119.950 -0.133 0.000 2.664 433 F HA 0.722 5.249 4.527 0.000 0.000 0.317 433 F C 0.301 176.072 175.800 -0.049 0.000 1.108 433 F CA -1.221 56.706 58.000 -0.121 0.000 0.957 433 F CB 0.774 39.683 39.000 -0.151 0.000 1.365 433 F HN 0.605 nan 8.300 nan 0.000 0.475 434 E N -0.370 119.762 120.200 -0.114 0.000 3.303 434 E HA -0.286 4.065 4.350 0.000 0.000 0.309 434 E C 0.140 176.632 176.600 -0.179 0.000 1.470 434 E CA 1.652 57.943 56.400 -0.183 0.000 1.869 434 E CB -1.155 28.319 29.700 -0.377 0.000 1.914 434 E HN 0.824 nan 8.360 nan 0.000 0.498 435 D N 0.048 120.368 120.400 -0.134 0.000 2.348 435 D HA 0.018 4.658 4.640 0.000 0.000 0.216 435 D C 1.643 177.918 176.300 -0.041 0.000 0.970 435 D CA 1.158 55.144 54.000 -0.023 0.000 0.889 435 D CB -0.629 40.247 40.800 0.127 0.000 0.912 435 D HN 0.464 nan 8.370 nan 0.000 0.524 436 G N 0.527 109.250 108.800 -0.128 0.000 2.509 436 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 436 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 436 G C 1.583 176.411 174.900 -0.120 0.000 1.124 436 G CA -0.006 45.034 45.100 -0.100 0.000 0.776 436 G HN 0.198 nan 8.290 nan 0.000 0.547 437 I N 0.169 120.616 120.570 -0.204 0.000 2.315 437 I HA -0.182 3.988 4.170 0.000 0.000 0.251 437 I C 2.317 178.274 176.117 -0.266 0.000 1.125 437 I CA 0.918 62.066 61.300 -0.254 0.000 1.392 437 I CB -0.385 37.412 38.000 -0.338 0.000 1.065 437 I HN 0.327 nan 8.210 nan 0.000 0.424 438 Y N -0.310 119.935 120.300 -0.091 0.000 2.315 438 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 438 Y C 2.417 178.254 175.900 -0.106 0.000 1.154 438 Y CA 0.745 58.792 58.100 -0.088 0.000 1.229 438 Y CB -0.612 37.903 38.460 0.091 0.000 0.980 438 Y HN 0.173 nan 8.280 nan 0.000 0.540 439 A N 0.009 122.799 122.820 -0.051 0.000 2.067 439 A HA -0.003 4.317 4.320 0.000 0.000 0.219 439 A C 2.228 179.760 177.584 -0.086 0.000 1.158 439 A CA 1.287 53.243 52.037 -0.134 0.000 0.661 439 A CB -0.768 18.121 19.000 -0.185 0.000 0.801 439 A HN 0.380 nan 8.150 nan 0.000 0.452 440 A N -0.704 122.063 122.820 -0.089 0.000 2.208 440 A HA 0.422 4.742 4.320 0.000 0.000 0.209 440 A C 0.766 178.300 177.584 -0.082 0.000 1.161 440 A CA -0.172 51.814 52.037 -0.086 0.000 0.782 440 A CB -0.310 18.637 19.000 -0.089 0.000 0.816 440 A HN 0.417 nan 8.150 nan 0.000 0.477 441 L N 0.851 122.019 121.223 -0.093 0.000 2.331 441 L HA 0.437 4.777 4.340 0.000 0.000 0.278 441 L C 0.807 177.656 176.870 -0.036 0.000 1.106 441 L CA -0.626 54.151 54.840 -0.106 0.000 0.824 441 L CB 0.951 42.877 42.059 -0.223 0.000 1.142 441 L HN 0.255 nan 8.230 nan 0.000 0.443 442 A N 2.299 125.105 122.820 -0.023 0.000 2.445 442 A HA 0.483 4.803 4.320 0.000 0.000 0.242 442 A C 1.202 178.793 177.584 0.011 0.000 1.075 442 A CA 0.552 52.587 52.037 -0.003 0.000 0.777 442 A CB 0.227 19.229 19.000 0.003 0.000 1.013 442 A HN 1.117 nan 8.150 nan 0.000 0.493 443 G N 0.610 109.419 108.800 0.014 0.000 2.176 443 G HA2 -0.184 3.776 3.960 0.000 0.000 0.253 443 G HA3 -0.184 3.776 3.960 0.000 0.000 0.253 443 G C 0.665 175.578 174.900 0.021 0.000 0.979 443 G CA 1.217 46.327 45.100 0.016 0.000 0.641 443 G HN 2.095 nan 8.290 nan 0.000 0.530 444 T N -2.522 112.062 114.554 0.051 0.000 2.788 444 T HA 0.534 4.884 4.350 0.000 0.000 0.280 444 T C 1.282 176.045 174.700 0.106 0.000 0.984 444 T CA 0.419 62.575 62.100 0.095 0.000 0.972 444 T CB 1.437 70.481 68.868 0.294 0.000 1.039 444 T HN 0.265 nan 8.240 nan 0.000 0.530 445 R N -0.129 120.463 120.500 0.152 0.000 2.285 445 R HA 0.036 4.376 4.340 0.000 0.000 0.213 445 R C 1.617 177.991 176.300 0.124 0.000 1.068 445 R CA 1.110 57.285 56.100 0.124 0.000 1.004 445 R CB -0.424 29.950 30.300 0.124 0.000 0.873 445 R HN 0.664 nan 8.270 nan 0.000 0.467 446 V N -3.281 116.723 119.914 0.151 0.000 3.483 446 V HA 0.142 4.262 4.120 0.000 0.000 0.301 446 V C 1.518 177.610 176.094 -0.002 0.000 1.389 446 V CA 0.171 62.489 62.300 0.031 0.000 1.101 446 V CB 0.533 32.313 31.823 -0.072 0.000 0.971 446 V HN 0.191 nan 8.190 nan 0.000 0.434 447 E N 1.645 121.857 120.200 0.021 0.000 2.085 447 E HA -0.213 4.137 4.350 0.000 0.000 0.194 447 E C 2.119 178.707 176.600 -0.020 0.000 0.994 447 E CA 1.970 58.368 56.400 -0.003 0.000 0.801 447 E CB -0.061 29.643 29.700 0.006 0.000 0.743 447 E HN 0.696 nan 8.360 nan 0.000 0.453 448 S N 0.975 116.666 115.700 -0.016 0.000 2.353 448 S HA -0.262 4.208 4.470 0.000 0.000 0.222 448 S C 1.996 176.573 174.600 -0.039 0.000 1.035 448 S CA 1.831 60.017 58.200 -0.024 0.000 1.025 448 S CB -0.387 62.802 63.200 -0.019 0.000 0.902 448 S HN 0.498 nan 8.310 nan 0.000 0.440 449 Q N 0.549 120.322 119.800 -0.046 0.000 2.167 449 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 449 Q C 2.011 177.965 176.000 -0.076 0.000 0.970 449 Q CA 1.288 57.052 55.803 -0.065 0.000 0.855 449 Q CB -0.511 28.182 28.738 -0.075 0.000 0.911 449 Q HN 0.396 nan 8.270 nan 0.000 0.438 450 V N 1.606 121.476 119.914 -0.073 0.000 2.379 450 V HA -0.195 3.925 4.120 0.000 0.000 0.245 450 V C 2.214 178.266 176.094 -0.069 0.000 1.044 450 V CA 2.127 64.379 62.300 -0.080 0.000 1.036 450 V CB -0.769 31.007 31.823 -0.078 0.000 0.664 450 V HN 0.455 nan 8.190 nan 0.000 0.453 451 T N -0.640 113.881 114.554 -0.056 0.000 2.746 451 T HA -0.191 4.159 4.350 0.000 0.000 0.267 451 T C 1.937 176.605 174.700 -0.052 0.000 1.039 451 T CA 1.364 63.434 62.100 -0.051 0.000 1.142 451 T CB -0.242 68.602 68.868 -0.039 0.000 0.866 451 T HN 0.378 nan 8.240 nan 0.000 0.444 452 E N 1.019 121.188 120.200 -0.053 0.000 2.110 452 E HA -0.072 4.278 4.350 0.000 0.000 0.193 452 E C 2.513 179.078 176.600 -0.059 0.000 0.988 452 E CA 1.121 57.489 56.400 -0.053 0.000 0.804 452 E CB -0.368 29.299 29.700 -0.055 0.000 0.745 452 E HN 0.500 nan 8.360 nan 0.000 0.458 453 A N 0.938 123.716 122.820 -0.070 0.000 1.972 453 A HA -0.128 4.192 4.320 0.000 0.000 0.219 453 A C 2.319 179.865 177.584 -0.064 0.000 1.169 453 A CA 0.862 52.853 52.037 -0.075 0.000 0.635 453 A CB -0.652 18.292 19.000 -0.093 0.000 0.810 453 A HN 0.225 nan 8.150 nan 0.000 0.446 454 L N -0.531 120.653 121.223 -0.064 0.000 2.349 454 L HA -0.157 4.183 4.340 0.000 0.000 0.220 454 L C 2.586 179.425 176.870 -0.051 0.000 1.130 454 L CA 0.717 55.519 54.840 -0.064 0.000 0.791 454 L CB -0.534 41.485 42.059 -0.068 0.000 0.918 454 L HN 0.512 nan 8.230 nan 0.000 0.444 455 G N 0.289 109.062 108.800 -0.045 0.000 2.471 455 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 455 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 455 G C 1.668 176.551 174.900 -0.028 0.000 1.125 455 G CA 0.854 45.933 45.100 -0.035 0.000 0.775 455 G HN 0.376 nan 8.290 nan 0.000 0.548 456 K N -0.739 119.644 120.400 -0.029 0.000 2.529 456 K HA 0.292 4.613 4.320 0.000 0.000 0.215 456 K C 0.206 176.803 176.600 -0.004 0.000 1.286 456 K CA -0.067 56.211 56.287 -0.015 0.000 0.997 456 K CB -0.018 32.472 32.500 -0.016 0.000 1.063 456 K HN 0.306 nan 8.250 nan 0.000 0.590 457 L N 1.495 122.710 121.223 -0.013 0.000 2.319 457 L HA 0.522 4.862 4.340 0.000 0.000 0.267 457 L C -0.480 176.384 176.870 -0.010 0.000 1.011 457 L CA -1.158 53.687 54.840 0.007 0.000 0.818 457 L CB 2.017 44.076 42.059 -0.001 0.000 1.316 457 L HN -0.167 nan 8.230 nan 0.000 0.432 458 K N 2.684 123.100 120.400 0.027 0.000 2.263 458 K HA 0.574 4.894 4.320 0.000 0.000 0.272 458 K C -1.201 175.354 176.600 -0.075 0.000 1.033 458 K CA -0.318 55.943 56.287 -0.042 0.000 0.884 458 K CB 1.211 33.767 32.500 0.093 0.000 1.107 458 K HN 0.373 nan 8.250 nan 0.000 0.460 459 L N 3.991 125.062 121.223 -0.253 0.000 2.309 459 L HA 0.501 4.841 4.340 0.000 0.000 0.282 459 L C -0.797 175.819 176.870 -0.425 0.000 1.036 459 L CA -1.032 53.697 54.840 -0.184 0.000 0.806 459 L CB 0.498 42.479 42.059 -0.129 0.000 1.220 459 L HN 0.502 nan 8.230 nan 0.000 0.429 460 Y N 1.391 121.658 120.300 -0.055 0.000 2.545 460 Y HA 0.660 5.210 4.550 0.000 0.000 0.348 460 Y C -0.315 175.529 175.900 -0.093 0.000 1.002 460 Y CA -0.899 57.157 58.100 -0.073 0.000 1.039 460 Y CB 2.360 40.767 38.460 -0.088 0.000 1.271 460 Y HN 0.210 nan 8.280 nan 0.000 0.467 461 V N 3.576 123.522 119.914 0.053 0.000 2.789 461 V HA 0.520 4.640 4.120 0.000 0.000 0.311 461 V C -1.552 174.516 176.094 -0.042 0.000 1.073 461 V CA -0.992 61.298 62.300 -0.016 0.000 0.921 461 V CB 1.948 33.747 31.823 -0.041 0.000 1.009 461 V HN 0.660 nan 8.190 nan 0.000 0.426 462 L N 6.534 127.709 121.223 -0.081 0.000 2.385 462 L HA 0.513 4.853 4.340 0.000 0.000 0.281 462 L C 1.436 178.248 176.870 -0.097 0.000 1.106 462 L CA 1.359 56.119 54.840 -0.134 0.000 0.856 462 L CB 0.949 42.903 42.059 -0.175 0.000 1.186 462 L HN 0.823 nan 8.230 nan 0.000 0.453 463 G N 5.441 114.194 108.800 -0.079 0.000 2.469 463 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 463 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 463 G C -0.880 174.004 174.900 -0.026 0.000 1.150 463 G CA 0.896 45.975 45.100 -0.035 0.000 0.763 463 G HN 0.659 nan 8.290 nan 0.000 0.561 464 P HA -0.040 nan 4.420 nan 0.000 0.215 464 P C 1.344 178.662 177.300 0.031 0.000 1.153 464 P CA 1.316 64.420 63.100 0.007 0.000 0.853 464 P CB 0.073 31.778 31.700 0.009 0.000 0.788 465 D N -1.195 119.205 120.400 -0.000 0.000 2.149 465 D HA -0.055 4.585 4.640 0.000 0.000 0.201 465 D C 2.054 178.351 176.300 -0.004 0.000 0.972 465 D CA 0.790 54.799 54.000 0.014 0.000 0.835 465 D CB -0.459 40.343 40.800 0.004 0.000 0.966 465 D HN 0.142 nan 8.370 nan 0.000 0.476 466 L N 0.865 122.085 121.223 -0.005 0.000 1.994 466 L HA -0.202 4.138 4.340 0.000 0.000 0.208 466 L C 2.397 179.341 176.870 0.123 0.000 1.071 466 L CA 1.401 56.268 54.840 0.046 0.000 0.745 466 L CB -0.133 41.949 42.059 0.038 0.000 0.892 466 L HN -0.035 nan 8.230 nan 0.000 0.431 467 K N -0.318 120.127 120.400 0.075 0.000 2.097 467 K HA -0.135 4.185 4.320 0.000 0.000 0.206 467 K C 2.106 178.736 176.600 0.050 0.000 1.049 467 K CA 1.302 57.626 56.287 0.062 0.000 0.933 467 K CB -0.318 32.209 32.500 0.045 0.000 0.717 467 K HN 0.297 nan 8.250 nan 0.000 0.442 468 A N 1.625 124.480 122.820 0.058 0.000 1.972 468 A HA -0.143 4.177 4.320 0.000 0.000 0.219 468 A C 1.839 179.461 177.584 0.063 0.000 1.169 468 A CA 1.230 53.301 52.037 0.058 0.000 0.635 468 A CB -0.279 18.763 19.000 0.070 0.000 0.810 468 A HN 0.209 nan 8.150 nan 0.000 0.446 469 R N -1.536 119.022 120.500 0.097 0.000 2.334 469 R HA 0.261 4.601 4.340 0.000 0.000 0.220 469 R C 1.020 177.339 176.300 0.033 0.000 0.917 469 R CA 0.522 56.724 56.100 0.170 0.000 1.073 469 R CB 0.074 30.516 30.300 0.238 0.000 1.056 469 R HN 0.655 nan 8.270 nan 0.000 0.506 470 G N 0.304 109.035 108.800 -0.116 0.000 2.134 470 G HA2 -0.244 3.716 3.960 0.000 0.000 0.209 470 G HA3 -0.244 3.716 3.960 0.000 0.000 0.209 470 G C -0.250 174.232 174.900 -0.696 0.000 0.993 470 G CA -0.544 44.309 45.100 -0.413 0.000 0.669 470 G HN 0.192 nan 8.290 nan 0.000 0.519 471 F N 1.639 121.608 119.950 0.031 0.000 2.520 471 F HA 0.695 5.222 4.527 0.000 0.000 0.322 471 F C 0.822 176.630 175.800 0.013 0.000 1.103 471 F CA -0.439 57.577 58.000 0.026 0.000 0.926 471 F CB 2.055 41.074 39.000 0.032 0.000 1.154 471 F HN 0.241 nan 8.300 nan 0.000 0.453 472 S N 0.089 115.888 115.700 0.164 0.000 2.669 472 S HA 0.238 4.708 4.470 0.000 0.000 0.270 472 S C 0.440 175.100 174.600 0.101 0.000 1.225 472 S CA -0.756 57.502 58.200 0.098 0.000 0.991 472 S CB 1.138 64.374 63.200 0.061 0.000 0.987 472 S HN 0.572 nan 8.310 nan 0.000 0.552 473 D N 0.991 121.428 120.400 0.062 0.000 2.221 473 D HA -0.092 4.548 4.640 0.000 0.000 0.204 473 D C 1.646 177.969 176.300 0.038 0.000 0.982 473 D CA 1.088 55.114 54.000 0.042 0.000 0.857 473 D CB -0.180 40.636 40.800 0.027 0.000 0.934 473 D HN 0.714 nan 8.370 nan 0.000 0.475 474 E N 0.391 120.618 120.200 0.045 0.000 2.418 474 E HA -0.076 4.274 4.350 0.000 0.000 0.197 474 E C 1.556 178.185 176.600 0.048 0.000 1.026 474 E CA 0.326 56.748 56.400 0.038 0.000 0.862 474 E CB -0.120 29.602 29.700 0.036 0.000 0.799 474 E HN 0.270 nan 8.360 nan 0.000 0.518 475 R N 0.887 121.433 120.500 0.077 0.000 2.297 475 R HA 0.164 4.504 4.340 0.000 0.000 0.197 475 R C 0.602 176.922 176.300 0.033 0.000 0.943 475 R CA -0.022 56.133 56.100 0.091 0.000 1.038 475 R CB -0.149 30.276 30.300 0.209 0.000 0.957 475 R HN 0.021 nan 8.270 nan 0.000 0.484 476 V N 2.070 121.993 119.914 0.014 0.000 2.834 476 V HA 0.142 4.262 4.120 0.000 0.000 0.301 476 V C 1.162 177.242 176.094 -0.023 0.000 1.066 476 V CA -0.653 61.635 62.300 -0.020 0.000 1.052 476 V CB 1.305 33.113 31.823 -0.025 0.000 1.021 476 V HN 0.033 nan 8.190 nan 0.000 0.480 477 I N 4.993 125.542 120.570 -0.036 0.000 2.668 477 I HA 0.109 4.279 4.170 0.000 0.000 0.285 477 I C -2.053 174.040 176.117 -0.041 0.000 1.168 477 I CA -1.178 60.101 61.300 -0.035 0.000 1.424 477 I CB 0.425 38.399 38.000 -0.043 0.000 1.377 477 I HN 0.452 nan 8.210 nan 0.000 0.560 478 P HA 0.018 nan 4.420 nan 0.000 0.261 478 P C 0.766 178.035 177.300 -0.053 0.000 1.183 478 P CA 0.764 63.841 63.100 -0.037 0.000 0.761 478 P CB 0.609 32.293 31.700 -0.027 0.000 0.785 479 G N 2.999 111.759 108.800 -0.066 0.000 2.352 479 G HA2 -0.175 3.785 3.960 0.000 0.000 0.204 479 G HA3 -0.175 3.785 3.960 0.000 0.000 0.204 479 G C 0.084 174.903 174.900 -0.135 0.000 1.004 479 G CA -0.525 44.521 45.100 -0.090 0.000 0.648 479 G HN 0.472 nan 8.290 nan 0.000 0.491 480 I N 3.059 123.554 120.570 -0.125 0.000 2.337 480 I HA 0.354 4.524 4.170 0.000 0.000 0.291 480 I C 0.312 176.335 176.117 -0.156 0.000 1.046 480 I CA -0.235 60.967 61.300 -0.163 0.000 1.324 480 I CB 1.420 39.353 38.000 -0.112 0.000 1.409 480 I HN 0.074 nan 8.210 nan 0.000 0.494 481 S N 5.575 121.125 115.700 -0.250 0.000 2.523 481 S HA 0.272 4.742 4.470 0.000 0.000 0.275 481 S C 0.017 174.607 174.600 -0.017 0.000 1.281 481 S CA -0.676 57.439 58.200 -0.142 0.000 1.050 481 S CB 1.274 64.357 63.200 -0.195 0.000 0.937 481 S HN 0.321 nan 8.310 nan 0.000 0.492 482 V N 4.853 124.772 119.914 0.010 0.000 2.432 482 V HA 0.451 4.571 4.120 0.000 0.000 0.275 482 V C 0.317 176.441 176.094 0.050 0.000 1.043 482 V CA -0.445 61.869 62.300 0.023 0.000 0.925 482 V CB 0.776 32.604 31.823 0.008 0.000 0.985 482 V HN 0.728 nan 8.190 nan 0.000 0.466 483 V N 1.644 121.582 119.914 0.040 0.000 3.074 483 V HA 0.873 4.993 4.120 0.000 0.000 0.314 483 V C -0.663 175.414 176.094 -0.028 0.000 1.117 483 V CA -0.898 61.419 62.300 0.029 0.000 1.014 483 V CB 2.193 34.038 31.823 0.036 0.000 1.057 483 V HN 0.796 nan 8.190 nan 0.000 0.438 484 D N 0.377 120.771 120.400 -0.010 0.000 2.564 484 D HA 0.325 4.966 4.640 0.000 0.000 0.273 484 D C 0.761 177.053 176.300 -0.013 0.000 1.192 484 D CA -0.513 53.466 54.000 -0.036 0.000 1.080 484 D CB 0.331 41.154 40.800 0.039 0.000 1.160 484 D HN 0.500 nan 8.370 nan 0.000 0.607 485 Y N -0.518 119.845 120.300 0.105 0.000 2.224 485 Y HA -0.077 4.473 4.550 0.000 0.000 0.289 485 Y C 2.633 178.572 175.900 0.065 0.000 1.146 485 Y CA 1.589 59.760 58.100 0.117 0.000 1.182 485 Y CB -0.343 38.154 38.460 0.061 0.000 0.983 485 Y HN 0.494 nan 8.280 nan 0.000 0.524 486 A N 0.001 122.928 122.820 0.179 0.000 1.933 486 A HA -0.117 4.203 4.320 0.000 0.000 0.218 486 A C 2.516 180.144 177.584 0.074 0.000 1.175 486 A CA 1.684 53.777 52.037 0.094 0.000 0.628 486 A CB -1.407 17.633 19.000 0.067 0.000 0.814 486 A HN 0.470 nan 8.150 nan 0.000 0.444 487 G N -1.592 107.253 108.800 0.075 0.000 2.422 487 G HA2 -0.193 3.768 3.960 0.000 0.000 0.218 487 G HA3 -0.193 3.768 3.960 0.000 0.000 0.218 487 G C 1.517 176.451 174.900 0.057 0.000 1.140 487 G CA 0.868 45.993 45.100 0.041 0.000 0.775 487 G HN 0.547 nan 8.290 nan 0.000 0.545 488 F N 0.860 120.747 119.950 -0.104 0.000 2.102 488 F HA -0.154 4.373 4.527 0.000 0.000 0.298 488 F C 2.665 178.393 175.800 -0.119 0.000 1.105 488 F CA 0.852 58.765 58.000 -0.145 0.000 1.239 488 F CB 0.117 39.038 39.000 -0.131 0.000 0.991 488 F HN 0.021 nan 8.300 nan 0.000 0.474 489 V N 0.678 120.634 119.914 0.070 0.000 2.295 489 V HA -0.330 3.790 4.120 0.000 0.000 0.246 489 V C 1.828 177.912 176.094 -0.018 0.000 1.049 489 V CA 2.222 64.488 62.300 -0.057 0.000 1.024 489 V CB -0.686 31.096 31.823 -0.068 0.000 0.648 489 V HN 0.342 nan 8.190 nan 0.000 0.447 490 D N -0.067 120.331 120.400 -0.003 0.000 2.178 490 D HA -0.124 4.516 4.640 0.000 0.000 0.201 490 D C 2.139 178.412 176.300 -0.045 0.000 0.980 490 D CA 1.099 55.086 54.000 -0.022 0.000 0.842 490 D CB -0.173 40.616 40.800 -0.019 0.000 0.948 490 D HN 0.350 nan 8.370 nan 0.000 0.472 491 L N 0.793 121.977 121.223 -0.064 0.000 2.083 491 L HA -0.154 4.186 4.340 0.000 0.000 0.209 491 L C 2.667 179.505 176.870 -0.054 0.000 1.083 491 L CA 1.579 56.342 54.840 -0.128 0.000 0.752 491 L CB -0.736 41.175 42.059 -0.248 0.000 0.899 491 L HN 0.160 nan 8.230 nan 0.000 0.433 492 T N -4.331 110.223 114.554 0.001 0.000 2.915 492 T HA -0.147 4.203 4.350 0.000 0.000 0.269 492 T C 1.752 176.436 174.700 -0.027 0.000 1.071 492 T CA 1.465 63.562 62.100 -0.005 0.000 1.132 492 T CB -0.613 68.245 68.868 -0.017 0.000 0.878 492 T HN 0.469 nan 8.240 nan 0.000 0.479 493 T N -0.559 113.977 114.554 -0.031 0.000 3.035 493 T HA 0.184 4.534 4.350 0.000 0.000 0.259 493 T C 1.786 176.471 174.700 -0.024 0.000 1.078 493 T CA 0.485 62.568 62.100 -0.029 0.000 1.132 493 T CB -0.218 68.633 68.868 -0.029 0.000 0.900 493 T HN 0.492 nan 8.240 nan 0.000 0.480 494 E N 0.403 120.586 120.200 -0.027 0.000 2.072 494 E HA 0.058 4.408 4.350 0.000 0.000 0.190 494 E C 0.682 177.273 176.600 -0.016 0.000 0.982 494 E CA 0.475 56.863 56.400 -0.021 0.000 0.803 494 E CB -0.114 29.570 29.700 -0.027 0.000 0.755 494 E HN 0.468 nan 8.360 nan 0.000 0.453 495 C N 1.586 120.872 119.300 -0.023 0.000 2.500 495 C HA 0.059 4.520 4.460 0.000 0.000 0.367 495 C C 1.439 176.418 174.990 -0.018 0.000 1.283 495 C CA -0.717 58.291 59.018 -0.017 0.000 2.456 495 C CB 0.511 28.237 27.740 -0.024 0.000 2.457 495 C HN 0.400 nan 8.230 nan 0.000 0.632 496 D N -0.103 120.287 120.400 -0.016 0.000 2.213 496 D HA 0.067 4.707 4.640 0.000 0.000 0.205 496 D C 0.481 176.766 176.300 -0.026 0.000 0.961 496 D CA 1.258 55.248 54.000 -0.017 0.000 0.853 496 D CB 0.099 40.892 40.800 -0.010 0.000 0.967 496 D HN 0.590 nan 8.370 nan 0.000 0.496 497 T N -0.435 114.097 114.554 -0.037 0.000 2.894 497 T HA 0.480 4.830 4.350 0.000 0.000 0.309 497 T C -0.742 173.920 174.700 -0.063 0.000 1.208 497 T CA -0.685 61.387 62.100 -0.048 0.000 1.016 497 T CB 2.914 71.752 68.868 -0.051 0.000 1.192 497 T HN -0.362 nan 8.240 nan 0.000 0.491 498 V N 2.203 122.085 119.914 -0.053 0.000 2.459 498 V HA 0.607 4.727 4.120 0.000 0.000 0.295 498 V C -0.306 175.753 176.094 -0.057 0.000 1.029 498 V CA -0.676 61.599 62.300 -0.041 0.000 0.874 498 V CB 1.658 33.482 31.823 0.001 0.000 0.985 498 V HN 0.845 nan 8.190 nan 0.000 0.438 499 Q N 2.800 122.564 119.800 -0.061 0.000 2.309 499 Q HA 0.719 5.059 4.340 0.000 0.000 0.270 499 Q C -0.719 175.278 176.000 -0.005 0.000 1.023 499 Q CA -0.567 55.183 55.803 -0.088 0.000 0.758 499 Q CB 1.829 30.490 28.738 -0.128 0.000 1.247 499 Q HN 0.941 nan 8.270 nan 0.000 0.455 500 A N 3.796 126.583 122.820 -0.055 0.000 2.289 500 A HA 0.448 4.768 4.320 0.000 0.000 0.298 500 A C -1.532 176.005 177.584 -0.078 0.000 1.208 500 A CA -0.383 51.691 52.037 0.063 0.000 0.845 500 A CB 0.256 19.317 19.000 0.102 0.000 1.125 500 A HN 0.788 nan 8.150 nan 0.000 0.517 501 W N 3.966 125.346 121.300 0.133 0.000 2.298 501 W HA 0.510 5.170 4.660 0.000 0.000 0.327 501 W C -0.137 176.424 176.519 0.070 0.000 0.988 501 W CA -0.250 57.151 57.345 0.094 0.000 1.448 501 W CB 0.679 30.196 29.460 0.095 0.000 1.243 501 W HN 0.493 nan 8.180 nan 0.000 0.388 502 L N 0.000 121.333 121.223 0.184 0.000 2.949 502 L HA 0.000 4.340 4.340 0.000 0.000 0.249 502 L CA 0.000 54.913 54.840 0.121 0.000 0.813 502 L CB 0.000 42.099 42.059 0.067 0.000 0.961 502 L HN 0.000 nan 8.230 nan 0.000 0.502