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 2o2l_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQSITELcS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGXXXIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 P HA 0.285 nan 4.420 nan 0.000 0.269 2 P C -0.356 176.943 177.300 -0.001 0.000 1.215 2 P CA 0.108 63.208 63.100 -0.001 0.000 0.780 2 P CB 0.589 32.294 31.700 0.009 0.000 0.898 3 Q N -0.398 119.399 119.800 -0.005 0.000 2.217 3 Q HA 0.183 4.523 4.340 -0.001 0.000 0.217 3 Q C 0.258 176.253 176.000 -0.009 0.000 0.844 3 Q CA 0.026 55.826 55.803 -0.006 0.000 0.957 3 Q CB 0.526 29.259 28.738 -0.008 0.000 1.127 3 Q HN 0.655 nan 8.270 nan 0.000 0.503 4 S N -1.473 114.221 115.700 -0.011 0.000 2.587 4 S HA 0.316 4.785 4.470 -0.001 0.000 0.269 4 S C 0.301 174.889 174.600 -0.020 0.000 1.154 4 S CA -0.843 57.347 58.200 -0.016 0.000 0.824 4 S CB 0.680 63.869 63.200 -0.019 0.000 1.118 4 S HN 0.149 nan 8.310 nan 0.000 0.462 5 I N 1.190 121.742 120.570 -0.030 0.000 2.264 5 I HA -0.173 3.997 4.170 -0.001 0.000 0.248 5 I C 2.074 178.164 176.117 -0.045 0.000 1.111 5 I CA 2.061 63.335 61.300 -0.044 0.000 1.382 5 I CB -0.318 37.648 38.000 -0.058 0.000 1.060 5 I HN 0.893 nan 8.210 nan 0.000 0.418 6 T N -0.040 114.490 114.554 -0.039 0.000 2.777 6 T HA -0.222 4.127 4.350 -0.001 0.000 0.266 6 T C 1.722 176.405 174.700 -0.028 0.000 1.040 6 T CA 1.628 63.705 62.100 -0.039 0.000 1.141 6 T CB -0.222 68.623 68.868 -0.037 0.000 0.868 6 T HN 0.492 nan 8.240 nan 0.000 0.444 7 E N 0.753 120.940 120.200 -0.021 0.000 2.051 7 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 7 E C 2.237 178.834 176.600 -0.004 0.000 0.991 7 E CA 0.915 57.305 56.400 -0.017 0.000 0.799 7 E CB -0.252 29.439 29.700 -0.016 0.000 0.748 7 E HN 0.405 nan 8.360 nan 0.000 0.449 8 L N 0.515 121.745 121.223 0.012 0.000 2.013 8 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 8 L C 2.654 179.596 176.870 0.119 0.000 1.073 8 L CA 1.867 56.746 54.840 0.064 0.000 0.753 8 L CB -0.480 41.608 42.059 0.049 0.000 0.890 8 L HN 0.387 nan 8.230 nan 0.000 0.432 9 c N -0.266 118.355 118.600 0.035 0.000 2.413 9 c HA -0.162 4.407 4.570 -0.001 0.000 0.277 9 c C 3.280 177.404 174.090 0.056 0.000 1.265 9 c CA 1.337 57.677 56.329 0.019 0.000 1.752 9 c CB -1.030 41.443 42.510 -0.061 0.000 1.998 9 c HN 0.831 nan 8.230 nan 0.000 0.489 10 S N -0.340 115.366 115.700 0.010 0.000 2.555 10 S HA -0.039 4.431 4.470 -0.001 0.000 0.230 10 S C 1.353 175.913 174.600 -0.066 0.000 0.978 10 S CA 1.063 59.249 58.200 -0.023 0.000 0.934 10 S CB -0.697 62.482 63.200 -0.034 0.000 0.766 10 S HN 0.777 nan 8.310 nan 0.000 0.533 11 E N -0.322 119.832 120.200 -0.076 0.000 2.481 11 E HA 0.109 4.458 4.350 -0.001 0.000 0.195 11 E C -0.748 175.579 176.600 -0.455 0.000 1.047 11 E CA 0.309 56.546 56.400 -0.272 0.000 0.867 11 E CB 0.123 29.603 29.700 -0.368 0.000 0.858 11 E HN 0.677 nan 8.360 nan 0.000 0.513 12 Y N -0.590 119.648 120.300 -0.104 0.000 2.524 12 Y HA 0.265 4.814 4.550 -0.001 0.000 0.344 12 Y C 0.535 176.378 175.900 -0.095 0.000 1.012 12 Y CA -1.145 56.923 58.100 -0.054 0.000 1.068 12 Y CB 1.076 39.584 38.460 0.079 0.000 1.249 12 Y HN -0.047 nan 8.280 nan 0.000 0.468 13 H N 1.985 121.228 119.070 0.288 0.000 2.547 13 H HA 0.155 4.710 4.556 -0.001 0.000 0.362 13 H C 0.026 175.516 175.328 0.269 0.000 1.181 13 H CA 0.080 56.252 56.048 0.208 0.000 1.376 13 H CB 0.772 30.625 29.762 0.153 0.000 1.488 13 H HN 0.712 nan 8.280 nan 0.000 0.583 14 N N 0.662 119.567 118.700 0.341 0.000 2.735 14 N HA -0.165 4.575 4.740 -0.001 0.000 0.248 14 N C -0.249 175.443 175.510 0.303 0.000 1.083 14 N CA 1.136 54.363 53.050 0.296 0.000 0.703 14 N CB -1.243 37.429 38.487 0.309 0.000 1.005 14 N HN 0.757 nan 8.380 nan 0.000 0.550 15 T N -2.398 112.259 114.554 0.173 0.000 2.930 15 T HA 0.699 5.048 4.350 -0.001 0.000 0.290 15 T C -0.176 174.528 174.700 0.008 0.000 1.052 15 T CA -0.791 61.323 62.100 0.022 0.000 1.017 15 T CB 3.198 71.997 68.868 -0.114 0.000 1.137 15 T HN 0.319 nan 8.240 nan 0.000 0.511 16 Q N 0.588 120.368 119.800 -0.035 0.000 2.575 16 Q HA 0.549 4.888 4.340 -0.001 0.000 0.290 16 Q C -1.816 174.125 176.000 -0.098 0.000 0.963 16 Q CA -1.216 54.543 55.803 -0.073 0.000 0.783 16 Q CB 1.618 30.295 28.738 -0.103 0.000 1.467 16 Q HN 0.581 nan 8.270 nan 0.000 0.402 17 I N 2.294 122.778 120.570 -0.143 0.000 2.321 17 I HA 0.337 4.507 4.170 -0.001 0.000 0.291 17 I C -1.021 174.988 176.117 -0.180 0.000 0.998 17 I CA -0.604 60.623 61.300 -0.120 0.000 1.227 17 I CB 0.586 38.525 38.000 -0.102 0.000 1.368 17 I HN 0.644 nan 8.210 nan 0.000 0.466 18 Y N 3.913 124.163 120.300 -0.084 0.000 2.330 18 Y HA 0.234 4.783 4.550 -0.001 0.000 0.336 18 Y C 0.931 176.772 175.900 -0.099 0.000 1.036 18 Y CA -0.234 57.836 58.100 -0.051 0.000 1.125 18 Y CB 1.556 40.028 38.460 0.019 0.000 1.194 18 Y HN 0.394 nan 8.280 nan 0.000 0.469 19 T N 5.619 120.210 114.554 0.061 0.000 2.727 19 T HA 0.204 4.554 4.350 -0.001 0.000 0.298 19 T C 1.011 175.694 174.700 -0.030 0.000 0.942 19 T CA -0.228 61.867 62.100 -0.007 0.000 0.997 19 T CB 0.271 69.128 68.868 -0.018 0.000 0.917 19 T HN 0.449 nan 8.240 nan 0.000 0.487 20 I N 2.742 123.242 120.570 -0.116 0.000 2.512 20 I HA 0.104 4.274 4.170 -0.001 0.000 0.247 20 I C 1.440 177.460 176.117 -0.162 0.000 1.094 20 I CA 0.355 61.499 61.300 -0.259 0.000 1.427 20 I CB -1.445 36.257 38.000 -0.497 0.000 1.149 20 I HN 0.661 nan 8.210 nan 0.000 0.438 21 N N 2.319 120.959 118.700 -0.100 0.000 2.699 21 N HA -0.238 4.501 4.740 -0.001 0.000 0.256 21 N C -0.726 174.770 175.510 -0.024 0.000 0.993 21 N CA 0.873 53.895 53.050 -0.047 0.000 0.759 21 N CB -0.625 37.844 38.487 -0.030 0.000 0.906 21 N HN 0.557 nan 8.380 nan 0.000 0.541 22 D N -1.215 119.179 120.400 -0.010 0.000 2.694 22 D HA 0.210 4.850 4.640 -0.001 0.000 0.260 22 D C -1.060 175.343 176.300 0.172 0.000 1.250 22 D CA -0.635 53.407 54.000 0.070 0.000 0.763 22 D CB 0.729 41.581 40.800 0.087 0.000 1.311 22 D HN 0.310 nan 8.370 nan 0.000 0.420 23 K N 1.104 121.617 120.400 0.188 0.000 2.138 23 K HA 0.436 4.756 4.320 -0.001 0.000 0.251 23 K C 0.175 176.987 176.600 0.354 0.000 1.015 23 K CA -0.561 55.855 56.287 0.216 0.000 0.917 23 K CB 0.721 33.277 32.500 0.093 0.000 1.021 23 K HN 0.408 nan 8.250 nan 0.000 0.485 24 I N 2.506 123.227 120.570 0.252 0.000 2.556 24 I HA -0.108 4.062 4.170 -0.001 0.000 0.284 24 I C 1.323 177.498 176.117 0.096 0.000 1.114 24 I CA -0.319 60.997 61.300 0.026 0.000 1.418 24 I CB 0.752 38.815 38.000 0.106 0.000 1.394 24 I HN 0.651 nan 8.210 nan 0.000 0.552 25 L N 6.174 127.370 121.223 -0.045 0.000 2.049 25 L HA 0.048 4.388 4.340 -0.001 0.000 0.203 25 L C 0.960 177.904 176.870 0.122 0.000 1.074 25 L CA 1.394 56.270 54.840 0.060 0.000 0.749 25 L CB -0.033 42.035 42.059 0.016 0.000 0.907 25 L HN 0.744 nan 8.230 nan 0.000 0.439 26 S N -2.058 113.626 115.700 -0.026 0.000 2.549 26 S HA 0.453 4.923 4.470 -0.001 0.000 0.280 26 S C -1.232 173.223 174.600 -0.241 0.000 1.109 26 S CA -0.605 57.535 58.200 -0.100 0.000 0.905 26 S CB 1.318 64.459 63.200 -0.098 0.000 1.081 26 S HN 0.190 nan 8.310 nan 0.000 0.477 27 Y N 1.663 121.598 120.300 -0.608 0.000 2.331 27 Y HA 0.636 5.186 4.550 -0.000 0.000 0.334 27 Y C -0.885 174.806 175.900 -0.347 0.000 0.960 27 Y CA -0.144 57.634 58.100 -0.537 0.000 1.130 27 Y CB 1.992 39.943 38.460 -0.849 0.000 1.164 27 Y HN 0.861 nan 8.280 nan 0.000 0.458 28 T N 6.385 120.499 114.554 -0.735 0.000 2.861 28 T HA 0.341 4.690 4.350 -0.001 0.000 0.287 28 T C -1.465 172.812 174.700 -0.706 0.000 1.003 28 T CA -0.843 60.937 62.100 -0.533 0.000 0.977 28 T CB 1.554 70.244 68.868 -0.297 0.000 0.996 28 T HN 0.684 nan 8.240 nan 0.000 0.448 29 E N 1.624 121.556 120.200 -0.446 0.000 2.275 29 E HA 0.546 4.896 4.350 -0.001 0.000 0.270 29 E C -1.412 175.111 176.600 -0.129 0.000 0.882 29 E CA -0.555 55.673 56.400 -0.288 0.000 0.758 29 E CB 1.668 31.296 29.700 -0.120 0.000 1.195 29 E HN 0.535 nan 8.360 nan 0.000 0.419 30 S N 3.785 119.426 115.700 -0.097 0.000 2.513 30 S HA 0.430 4.899 4.470 -0.001 0.000 0.299 30 S C 0.160 174.740 174.600 -0.033 0.000 1.087 30 S CA -0.650 57.514 58.200 -0.059 0.000 1.012 30 S CB 0.936 64.099 63.200 -0.062 0.000 1.044 30 S HN 0.653 nan 8.310 nan 0.000 0.485 31 M N 3.206 122.793 119.600 -0.021 0.000 2.412 31 M HA 0.593 5.073 4.480 -0.001 0.000 0.315 31 M C 0.383 176.675 176.300 -0.013 0.000 1.092 31 M CA -0.597 54.696 55.300 -0.012 0.000 0.974 31 M CB 0.278 32.876 32.600 -0.003 0.000 1.437 31 M HN 0.461 nan 8.290 nan 0.000 0.524 32 A N 1.555 124.364 122.820 -0.019 0.000 2.483 32 A HA 0.564 4.883 4.320 -0.001 0.000 0.238 32 A C 0.865 178.440 177.584 -0.015 0.000 1.070 32 A CA 0.116 52.143 52.037 -0.017 0.000 0.770 32 A CB -0.248 18.740 19.000 -0.021 0.000 1.008 32 A HN 0.624 nan 8.150 nan 0.000 0.497 33 G N 1.063 109.856 108.800 -0.012 0.000 2.254 33 G HA2 0.371 4.331 3.960 -0.001 0.000 0.253 33 G HA3 0.371 4.331 3.960 -0.001 0.000 0.253 33 G C 0.500 175.392 174.900 -0.013 0.000 1.246 33 G CA 0.153 45.246 45.100 -0.011 0.000 0.946 33 G HN 0.907 nan 8.290 nan 0.000 0.474 34 K N 0.803 121.196 120.400 -0.012 0.000 3.407 34 K HA -0.151 4.168 4.320 -0.001 0.000 0.312 34 K C 0.630 177.220 176.600 -0.016 0.000 1.302 34 K CA 1.033 57.312 56.287 -0.014 0.000 0.931 34 K CB -0.928 31.564 32.500 -0.013 0.000 1.257 34 K HN 0.639 nan 8.250 nan 0.000 0.454 35 R N 0.744 121.233 120.500 -0.018 0.000 2.734 35 R HA 0.119 4.459 4.340 -0.001 0.000 0.395 35 R C -0.706 175.579 176.300 -0.026 0.000 1.096 35 R CA -0.289 55.797 56.100 -0.023 0.000 1.071 35 R CB 0.491 30.775 30.300 -0.027 0.000 1.348 35 R HN 0.118 nan 8.270 nan 0.000 0.600 36 E N 2.462 122.651 120.200 -0.019 0.000 1.814 36 E HA 0.178 4.528 4.350 -0.001 0.000 0.264 36 E C 0.462 177.051 176.600 -0.017 0.000 1.179 36 E CA 0.168 56.559 56.400 -0.016 0.000 0.972 36 E CB 0.318 30.013 29.700 -0.008 0.000 1.077 36 E HN 0.293 nan 8.360 nan 0.000 0.417 37 M N -1.322 118.258 119.600 -0.032 0.000 2.683 37 M HA 0.662 5.142 4.480 -0.001 0.000 0.274 37 M C -1.248 175.005 176.300 -0.079 0.000 1.272 37 M CA -1.284 53.993 55.300 -0.038 0.000 0.833 37 M CB 1.637 34.216 32.600 -0.035 0.000 1.708 37 M HN -0.088 nan 8.290 nan 0.000 0.463 38 V N 2.009 121.874 119.914 -0.082 0.000 2.555 38 V HA 0.624 4.743 4.120 -0.001 0.000 0.302 38 V C -0.630 175.372 176.094 -0.154 0.000 1.038 38 V CA -0.545 61.649 62.300 -0.178 0.000 0.887 38 V CB 2.070 33.820 31.823 -0.122 0.000 0.991 38 V HN 0.718 nan 8.190 nan 0.000 0.434 39 I N 5.754 126.175 120.570 -0.249 0.000 2.465 39 I HA 0.588 4.758 4.170 -0.001 0.000 0.291 39 I C -0.478 175.509 176.117 -0.217 0.000 1.014 39 I CA -0.530 60.666 61.300 -0.173 0.000 1.093 39 I CB 1.785 39.689 38.000 -0.160 0.000 1.267 39 I HN 0.601 nan 8.210 nan 0.000 0.431 40 I N 1.762 122.267 120.570 -0.108 0.000 2.846 40 I HA 0.777 4.946 4.170 -0.001 0.000 0.307 40 I C -0.569 175.430 176.117 -0.197 0.000 1.053 40 I CA -0.393 60.815 61.300 -0.155 0.000 1.050 40 I CB 2.483 40.423 38.000 -0.100 0.000 1.239 40 I HN 0.318 nan 8.210 nan 0.000 0.439 41 T N 2.560 116.890 114.554 -0.374 0.000 2.900 41 T HA 0.697 5.047 4.350 -0.001 0.000 0.303 41 T C -1.288 173.066 174.700 -0.576 0.000 1.142 41 T CA -0.282 61.623 62.100 -0.324 0.000 1.007 41 T CB 1.297 70.053 68.868 -0.188 0.000 1.156 41 T HN 0.424 nan 8.240 nan 0.000 0.490 42 F N 0.816 120.777 119.950 0.019 0.000 2.611 42 F HA 0.512 5.038 4.527 -0.001 0.000 0.324 42 F C 1.494 177.307 175.800 0.022 0.000 1.061 42 F CA -1.067 56.962 58.000 0.048 0.000 0.954 42 F CB 1.495 40.539 39.000 0.074 0.000 1.301 42 F HN 0.442 nan 8.300 nan 0.000 0.482 43 K N 0.162 120.706 120.400 0.239 0.000 2.113 43 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 43 K C 2.009 178.676 176.600 0.112 0.000 1.047 43 K CA 1.862 58.230 56.287 0.134 0.000 0.928 43 K CB -0.266 32.305 32.500 0.118 0.000 0.716 43 K HN 0.703 nan 8.250 nan 0.000 0.446 44 S N -0.487 115.296 115.700 0.138 0.000 2.440 44 S HA -0.132 4.338 4.470 -0.001 0.000 0.240 44 S C 1.595 176.230 174.600 0.057 0.000 1.014 44 S CA 1.281 59.532 58.200 0.087 0.000 0.980 44 S CB -0.387 62.860 63.200 0.078 0.000 0.775 44 S HN 0.526 nan 8.310 nan 0.000 0.499 45 G N 0.341 109.176 108.800 0.058 0.000 2.179 45 G HA2 0.009 3.968 3.960 -0.001 0.000 0.220 45 G HA3 0.009 3.968 3.960 -0.001 0.000 0.220 45 G C 0.194 175.062 174.900 -0.054 0.000 0.990 45 G CA -0.040 45.062 45.100 0.003 0.000 0.646 45 G HN 1.340 nan 8.290 nan 0.000 0.517 46 A N 0.190 122.984 122.820 -0.043 0.000 2.425 46 A HA 0.689 5.008 4.320 -0.001 0.000 0.249 46 A C 0.494 177.870 177.584 -0.346 0.000 1.084 46 A CA 1.332 53.205 52.037 -0.273 0.000 0.781 46 A CB 0.474 19.316 19.000 -0.263 0.000 1.019 46 A HN 0.856 nan 8.150 nan 0.000 0.490 47 T N 1.956 116.104 114.554 -0.678 0.000 2.881 47 T HA 0.655 5.004 4.350 -0.001 0.000 0.290 47 T C -1.154 173.098 174.700 -0.747 0.000 1.000 47 T CA 0.013 61.809 62.100 -0.507 0.000 0.978 47 T CB 0.562 69.264 68.868 -0.277 0.000 0.997 47 T HN 0.383 nan 8.240 nan 0.000 0.443 48 F N 1.566 121.505 119.950 -0.020 0.000 2.599 48 F HA 0.561 5.087 4.527 -0.001 0.000 0.311 48 F C 0.046 175.837 175.800 -0.016 0.000 1.076 48 F CA -1.085 56.914 58.000 -0.002 0.000 0.937 48 F CB 2.074 41.101 39.000 0.046 0.000 1.282 48 F HN 0.491 nan 8.300 nan 0.000 0.460 49 Q N 0.151 120.080 119.800 0.216 0.000 2.351 49 Q HA 0.822 5.162 4.340 -0.001 0.000 0.273 49 Q C -1.732 174.341 176.000 0.121 0.000 1.077 49 Q CA -1.216 54.653 55.803 0.109 0.000 0.843 49 Q CB 2.513 31.291 28.738 0.066 0.000 1.367 49 Q HN 0.390 nan 8.270 nan 0.000 0.449 50 V N 2.291 122.249 119.914 0.073 0.000 2.348 50 V HA 0.145 4.264 4.120 -0.001 0.000 0.270 50 V C 0.044 176.171 176.094 0.056 0.000 1.037 50 V CA -0.454 61.894 62.300 0.079 0.000 0.872 50 V CB 0.364 32.227 31.823 0.066 0.000 1.002 50 V HN 0.860 nan 8.190 nan 0.000 0.464 51 E N 4.415 124.657 120.200 0.070 0.000 2.318 51 E HA 0.520 4.870 4.350 -0.001 0.000 0.265 51 E C -0.584 176.024 176.600 0.014 0.000 1.069 51 E CA -0.873 55.550 56.400 0.037 0.000 0.893 51 E CB 1.408 31.130 29.700 0.037 0.000 1.076 51 E HN 0.310 nan 8.360 nan 0.000 0.414 52 V N 2.876 122.789 119.914 -0.002 0.000 2.694 52 V HA 0.028 4.147 4.120 -0.001 0.000 0.306 52 V C -1.857 174.228 176.094 -0.014 0.000 1.054 52 V CA -0.994 61.301 62.300 -0.008 0.000 1.161 52 V CB -0.250 31.565 31.823 -0.014 0.000 0.916 52 V HN 0.751 nan 8.190 nan 0.000 0.490 53 P HA 0.120 nan 4.420 nan 0.000 0.262 53 P C 0.447 177.732 177.300 -0.024 0.000 1.182 53 P CA 0.543 63.635 63.100 -0.014 0.000 0.761 53 P CB 0.333 32.030 31.700 -0.004 0.000 0.795 59 D N 1.082 121.493 120.400 0.019 0.000 2.219 59 D HA -0.126 4.514 4.640 -0.001 0.000 0.205 59 D C 1.983 178.297 176.300 0.023 0.000 0.970 59 D CA 1.931 55.942 54.000 0.018 0.000 0.851 59 D CB -0.092 40.718 40.800 0.016 0.000 0.943 59 D HN 0.647 nan 8.370 nan 0.000 0.488 60 S N 0.154 115.871 115.700 0.028 0.000 2.383 60 S HA -0.157 4.312 4.470 -0.001 0.000 0.227 60 S C 1.896 176.519 174.600 0.038 0.000 1.026 60 S CA 0.661 58.881 58.200 0.034 0.000 0.981 60 S CB -0.332 62.892 63.200 0.040 0.000 0.818 60 S HN 0.219 nan 8.310 nan 0.000 0.472 61 Q N 1.056 120.881 119.800 0.040 0.000 2.172 61 Q HA 0.009 4.349 4.340 -0.001 0.000 0.200 61 Q C 2.139 178.160 176.000 0.036 0.000 0.964 61 Q CA 0.991 56.821 55.803 0.045 0.000 0.855 61 Q CB -0.125 28.639 28.738 0.044 0.000 0.918 61 Q HN 0.626 nan 8.270 nan 0.000 0.444 62 K N 0.765 121.181 120.400 0.027 0.000 2.032 62 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 62 K C 2.003 178.619 176.600 0.026 0.000 1.048 62 K CA 1.214 57.515 56.287 0.022 0.000 0.927 62 K CB -0.026 32.483 32.500 0.016 0.000 0.712 62 K HN 0.059 nan 8.250 nan 0.000 0.441 63 K N 0.355 120.771 120.400 0.026 0.000 2.152 63 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 63 K C 2.208 178.827 176.600 0.031 0.000 1.048 63 K CA 1.257 57.559 56.287 0.026 0.000 0.933 63 K CB -0.125 32.389 32.500 0.024 0.000 0.721 63 K HN 0.161 nan 8.250 nan 0.000 0.447 64 A N 1.454 124.295 122.820 0.036 0.000 1.897 64 A HA -0.085 4.235 4.320 -0.001 0.000 0.215 64 A C 2.109 179.721 177.584 0.046 0.000 1.181 64 A CA 0.934 52.996 52.037 0.041 0.000 0.620 64 A CB -0.437 18.592 19.000 0.049 0.000 0.821 64 A HN 0.135 nan 8.150 nan 0.000 0.443 65 I N -0.027 120.572 120.570 0.049 0.000 2.208 65 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 65 I C 2.423 178.568 176.117 0.047 0.000 1.097 65 I CA 1.371 62.703 61.300 0.053 0.000 1.363 65 I CB -0.261 37.766 38.000 0.045 0.000 1.051 65 I HN 0.305 nan 8.210 nan 0.000 0.413 66 E N 0.406 120.630 120.200 0.040 0.000 2.072 66 E HA -0.232 4.117 4.350 -0.001 0.000 0.191 66 E C 2.152 178.776 176.600 0.041 0.000 0.985 66 E CA 0.940 57.363 56.400 0.038 0.000 0.801 66 E CB -0.407 29.311 29.700 0.031 0.000 0.750 66 E HN 0.463 nan 8.360 nan 0.000 0.452 67 R N 0.408 120.930 120.500 0.037 0.000 2.083 67 R HA -0.158 4.182 4.340 -0.001 0.000 0.237 67 R C 2.358 178.682 176.300 0.040 0.000 1.137 67 R CA 1.793 57.914 56.100 0.034 0.000 0.951 67 R CB -0.249 30.068 30.300 0.029 0.000 0.851 67 R HN 0.054 nan 8.270 nan 0.000 0.434 68 M N 1.351 120.977 119.600 0.044 0.000 2.106 68 M HA -0.174 4.306 4.480 -0.001 0.000 0.259 68 M C 1.665 178.007 176.300 0.070 0.000 1.068 68 M CA 1.867 57.196 55.300 0.050 0.000 1.100 68 M CB -0.105 32.526 32.600 0.050 0.000 1.351 68 M HN 0.073 nan 8.290 nan 0.000 0.404 69 K N -0.372 120.074 120.400 0.077 0.000 2.057 69 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 69 K C 1.709 178.375 176.600 0.110 0.000 1.050 69 K CA 1.516 57.868 56.287 0.110 0.000 0.935 69 K CB -0.395 32.162 32.500 0.095 0.000 0.715 69 K HN 0.358 nan 8.250 nan 0.000 0.439 70 D N 0.318 120.759 120.400 0.069 0.000 2.116 70 D HA -0.146 4.494 4.640 -0.001 0.000 0.193 70 D C 1.898 178.218 176.300 0.033 0.000 0.998 70 D CA 1.509 55.535 54.000 0.042 0.000 0.836 70 D CB -0.511 40.307 40.800 0.030 0.000 0.951 70 D HN 0.143 nan 8.370 nan 0.000 0.449 71 T N 1.193 115.772 114.554 0.042 0.000 2.684 71 T HA -0.092 4.258 4.350 -0.001 0.000 0.267 71 T C 2.224 176.956 174.700 0.052 0.000 1.036 71 T CA 0.619 62.742 62.100 0.037 0.000 1.148 71 T CB -0.345 68.545 68.868 0.036 0.000 0.863 71 T HN 0.131 nan 8.240 nan 0.000 0.436 72 L N 0.447 121.723 121.223 0.089 0.000 2.042 72 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 72 L C 2.877 179.788 176.870 0.070 0.000 1.076 72 L CA 1.447 56.368 54.840 0.136 0.000 0.749 72 L CB -0.557 41.634 42.059 0.220 0.000 0.893 72 L HN 0.198 nan 8.230 nan 0.000 0.432 73 R N 0.439 120.916 120.500 -0.038 0.000 2.082 73 R HA -0.224 4.115 4.340 -0.001 0.000 0.234 73 R C 2.309 178.510 176.300 -0.166 0.000 1.136 73 R CA 1.965 57.847 56.100 -0.364 0.000 0.935 73 R CB -0.324 29.799 30.300 -0.295 0.000 0.842 73 R HN 0.179 nan 8.270 nan 0.000 0.430 74 I N 0.859 121.387 120.570 -0.070 0.000 2.493 74 I HA -0.167 4.002 4.170 -0.001 0.000 0.254 74 I C 1.659 177.764 176.117 -0.019 0.000 1.160 74 I CA 1.616 62.892 61.300 -0.040 0.000 1.445 74 I CB -0.198 37.788 38.000 -0.024 0.000 1.086 74 I HN 0.211 nan 8.210 nan 0.000 0.433 75 T N -0.380 114.181 114.554 0.012 0.000 2.708 75 T HA -0.254 4.096 4.350 -0.001 0.000 0.266 75 T C 1.742 176.464 174.700 0.037 0.000 1.037 75 T CA 2.034 64.155 62.100 0.035 0.000 1.146 75 T CB -0.584 68.329 68.868 0.076 0.000 0.865 75 T HN 0.493 nan 8.240 nan 0.000 0.435 76 Y N 1.683 121.946 120.300 -0.062 0.000 2.181 76 Y HA -0.036 4.514 4.550 0.000 0.000 0.288 76 Y C 1.929 177.783 175.900 -0.078 0.000 1.146 76 Y CA 1.145 59.203 58.100 -0.069 0.000 1.164 76 Y CB -0.488 37.898 38.460 -0.122 0.000 0.982 76 Y HN 0.119 nan 8.280 nan 0.000 0.515 77 L N -0.335 120.799 121.223 -0.148 0.000 2.217 77 L HA -0.128 4.211 4.340 -0.001 0.000 0.211 77 L C 2.198 178.951 176.870 -0.194 0.000 1.107 77 L CA 1.675 56.393 54.840 -0.203 0.000 0.783 77 L CB -0.675 41.345 42.059 -0.064 0.000 0.919 77 L HN 0.378 nan 8.230 nan 0.000 0.442 78 T N -4.621 109.850 114.554 -0.138 0.000 3.086 78 T HA 0.087 4.436 4.350 -0.001 0.000 0.250 78 T C 0.592 175.230 174.700 -0.104 0.000 1.074 78 T CA -0.239 61.801 62.100 -0.099 0.000 0.988 78 T CB -0.031 68.803 68.868 -0.056 0.000 0.988 78 T HN 0.349 nan 8.240 nan 0.000 0.530 79 E N 0.926 121.035 120.200 -0.151 0.000 2.389 79 E HA -0.136 4.213 4.350 -0.001 0.000 0.243 79 E C -0.876 175.700 176.600 -0.040 0.000 1.154 79 E CA 0.351 56.682 56.400 -0.115 0.000 0.723 79 E CB -2.263 27.370 29.700 -0.112 0.000 1.261 79 E HN 0.508 nan 8.360 nan 0.000 0.390 80 T N 1.241 115.785 114.554 -0.018 0.000 2.794 80 T HA 0.143 4.492 4.350 -0.001 0.000 0.296 80 T C 0.379 175.105 174.700 0.043 0.000 0.949 80 T CA -0.401 61.705 62.100 0.009 0.000 1.101 80 T CB 1.194 70.068 68.868 0.010 0.000 0.905 80 T HN 0.121 nan 8.240 nan 0.000 0.516 81 K N 4.352 124.774 120.400 0.037 0.000 2.412 81 K HA 0.169 4.489 4.320 -0.001 0.000 0.284 81 K C -0.326 176.304 176.600 0.049 0.000 1.046 81 K CA -0.166 56.151 56.287 0.050 0.000 0.999 81 K CB 0.185 32.701 32.500 0.027 0.000 0.941 81 K HN 0.566 nan 8.250 nan 0.000 0.474 82 I N 4.564 125.178 120.570 0.073 0.000 2.371 82 I HA -0.057 4.112 4.170 -0.001 0.000 0.290 82 I C 1.202 177.309 176.117 -0.017 0.000 1.028 82 I CA -0.276 61.049 61.300 0.041 0.000 1.345 82 I CB 1.238 39.292 38.000 0.089 0.000 1.407 82 I HN 0.815 nan 8.210 nan 0.000 0.501 83 D N 6.044 126.429 120.400 -0.025 0.000 2.121 83 D HA 0.003 4.643 4.640 -0.001 0.000 0.209 83 D C 0.272 176.534 176.300 -0.065 0.000 0.981 83 D CA 1.640 55.617 54.000 -0.039 0.000 0.875 83 D CB 0.440 41.222 40.800 -0.029 0.000 1.016 83 D HN 0.386 nan 8.370 nan 0.000 0.452 84 K N -0.762 119.598 120.400 -0.067 0.000 2.395 84 K HA 0.597 4.917 4.320 -0.001 0.000 0.247 84 K C -1.033 175.498 176.600 -0.114 0.000 0.973 84 K CA -0.693 55.543 56.287 -0.085 0.000 0.828 84 K CB 2.657 35.115 32.500 -0.070 0.000 1.272 84 K HN 0.027 nan 8.250 nan 0.000 0.439 85 L N 1.182 122.314 121.223 -0.152 0.000 2.365 85 L HA 0.501 4.840 4.340 -0.001 0.000 0.273 85 L C -0.888 175.866 176.870 -0.193 0.000 1.000 85 L CA -1.059 53.642 54.840 -0.230 0.000 0.819 85 L CB 1.939 43.720 42.059 -0.464 0.000 1.284 85 L HN 0.666 nan 8.230 nan 0.000 0.418 86 c N 4.826 123.290 118.600 -0.226 0.000 2.295 86 c HA 0.799 5.368 4.570 -0.001 0.000 0.331 86 c C -0.047 173.839 174.090 -0.341 0.000 1.280 86 c CA -0.393 55.787 56.329 -0.248 0.000 1.746 86 c CB 0.287 42.632 42.510 -0.275 0.000 2.328 86 c HN 0.612 nan 8.230 nan 0.000 0.521 87 V N 4.572 124.329 119.914 -0.260 0.000 2.925 87 V HA 0.677 4.797 4.120 -0.001 0.000 0.311 87 V C -0.998 175.017 176.094 -0.133 0.000 1.104 87 V CA -0.811 61.378 62.300 -0.186 0.000 0.954 87 V CB 1.676 33.529 31.823 0.051 0.000 1.022 87 V HN 0.924 nan 8.190 nan 0.000 0.427 88 W N 3.953 125.291 121.300 0.063 0.000 2.345 88 W HA 0.354 5.014 4.660 -0.000 0.000 0.308 88 W C 0.459 177.048 176.519 0.116 0.000 1.273 88 W CA -0.142 57.245 57.345 0.071 0.000 1.243 88 W CB 1.253 30.736 29.460 0.038 0.000 1.260 88 W HN 1.007 nan 8.180 nan 0.000 0.509 89 N N 1.369 120.256 118.700 0.312 0.000 2.295 89 N HA -0.121 4.619 4.740 -0.001 0.000 0.221 89 N C 0.215 175.840 175.510 0.192 0.000 1.129 89 N CA -0.054 53.143 53.050 0.245 0.000 0.836 89 N CB -0.535 38.080 38.487 0.212 0.000 1.040 89 N HN 0.267 nan 8.380 nan 0.000 0.494 90 N N 0.477 119.296 118.700 0.200 0.000 2.273 90 N HA 0.058 4.798 4.740 -0.001 0.000 0.231 90 N C -0.703 174.865 175.510 0.097 0.000 1.134 90 N CA -0.121 53.005 53.050 0.126 0.000 0.856 90 N CB 0.396 38.946 38.487 0.106 0.000 1.068 90 N HN 0.051 nan 8.380 nan 0.000 0.510 91 K N -0.210 120.264 120.400 0.124 0.000 2.477 91 K HA 0.431 4.750 4.320 -0.001 0.000 0.255 91 K C -1.055 175.598 176.600 0.088 0.000 0.952 91 K CA -0.441 55.901 56.287 0.092 0.000 0.826 91 K CB 1.787 34.350 32.500 0.105 0.000 1.331 91 K HN -0.080 nan 8.250 nan 0.000 0.437 92 T N 2.941 117.526 114.554 0.052 0.000 2.815 92 T HA 0.381 4.730 4.350 -0.001 0.000 0.289 92 T C -2.227 172.483 174.700 0.016 0.000 1.000 92 T CA -1.299 60.819 62.100 0.029 0.000 0.958 92 T CB 1.381 70.256 68.868 0.013 0.000 0.944 92 T HN 0.364 nan 8.240 nan 0.000 0.442 93 P HA 0.294 nan 4.420 nan 0.000 0.275 93 P C -0.273 177.078 177.300 0.085 0.000 1.266 93 P CA -0.775 62.325 63.100 0.000 0.000 0.793 93 P CB 0.534 32.201 31.700 -0.054 0.000 1.074 94 N N -0.427 118.349 118.700 0.126 0.000 2.407 94 N HA 0.068 4.808 4.740 -0.001 0.000 0.250 94 N C 0.065 175.786 175.510 0.351 0.000 1.236 94 N CA 0.400 53.619 53.050 0.283 0.000 0.879 94 N CB -0.176 38.554 38.487 0.404 0.000 1.088 94 N HN 0.268 nan 8.380 nan 0.000 0.450 95 S N 1.851 117.752 115.700 0.336 0.000 2.442 95 S HA 0.460 4.929 4.470 -0.001 0.000 0.297 95 S C 0.057 174.839 174.600 0.302 0.000 1.131 95 S CA -0.839 57.565 58.200 0.340 0.000 1.092 95 S CB 0.134 63.568 63.200 0.390 0.000 0.998 95 S HN 0.353 nan 8.310 nan 0.000 0.478 96 I N 4.849 125.517 120.570 0.163 0.000 2.452 96 I HA 0.185 4.354 4.170 -0.001 0.000 0.287 96 I C 1.186 177.237 176.117 -0.109 0.000 1.079 96 I CA -0.258 61.016 61.300 -0.042 0.000 1.387 96 I CB 1.046 39.023 38.000 -0.038 0.000 1.404 96 I HN 0.843 nan 8.210 nan 0.000 0.522 97 A N 5.542 128.076 122.820 -0.477 0.000 2.014 97 A HA 0.663 4.983 4.320 -0.001 0.000 0.210 97 A C 0.895 178.266 177.584 -0.356 0.000 1.188 97 A CA 0.742 52.357 52.037 -0.703 0.000 0.731 97 A CB 0.257 18.334 19.000 -1.539 0.000 0.858 97 A HN 0.744 nan 8.150 nan 0.000 0.464 98 A N -1.110 121.531 122.820 -0.298 0.000 2.606 98 A HA 0.702 5.021 4.320 -0.001 0.000 0.293 98 A C -1.289 176.205 177.584 -0.149 0.000 1.082 98 A CA -0.284 51.643 52.037 -0.182 0.000 0.685 98 A CB 0.812 19.709 19.000 -0.172 0.000 1.284 98 A HN 0.664 nan 8.150 nan 0.000 0.408 99 I N 0.974 121.488 120.570 -0.093 0.000 2.686 99 I HA 0.673 4.843 4.170 -0.001 0.000 0.295 99 I C -0.372 175.716 176.117 -0.048 0.000 1.114 99 I CA -0.251 61.007 61.300 -0.071 0.000 1.038 99 I CB 2.265 40.245 38.000 -0.034 0.000 1.238 99 I HN 0.879 nan 8.210 nan 0.000 0.420 100 S N 6.659 122.332 115.700 -0.046 0.000 2.542 100 S HA 0.802 5.272 4.470 -0.001 0.000 0.293 100 S C -0.842 173.747 174.600 -0.019 0.000 1.089 100 S CA -0.861 57.321 58.200 -0.031 0.000 0.961 100 S CB 2.024 65.202 63.200 -0.037 0.000 1.062 100 S HN 0.611 nan 8.310 nan 0.000 0.483 101 M N 1.960 121.555 119.600 -0.010 0.000 2.263 101 M HA 0.570 5.050 4.480 -0.001 0.000 0.295 101 M C -0.837 175.460 176.300 -0.004 0.000 1.028 101 M CA -0.002 55.297 55.300 -0.001 0.000 0.921 101 M CB 2.259 34.863 32.600 0.008 0.000 1.601 101 M HN 0.967 nan 8.290 nan 0.000 0.440 102 E N 2.112 122.309 120.200 -0.004 0.000 2.363 102 E HA 0.400 4.749 4.350 -0.001 0.000 0.281 102 E C -1.372 175.226 176.600 -0.003 0.000 0.953 102 E CA -0.841 55.556 56.400 -0.005 0.000 0.778 102 E CB 1.797 31.492 29.700 -0.009 0.000 1.220 102 E HN 0.370 nan 8.360 nan 0.000 0.431 103 K N 0.000 120.399 120.400 -0.002 0.000 2.780 103 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 103 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 103 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543