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 2jj4_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 K N 2.417 122.821 120.400 0.007 0.000 2.426 2 K HA 0.523 4.844 4.320 0.002 0.000 0.251 2 K C -1.590 175.019 176.600 0.014 0.000 0.941 2 K CA -0.815 55.479 56.287 0.011 0.000 0.808 2 K CB 2.536 35.043 32.500 0.011 0.000 1.265 2 K HN 0.614 nan 8.250 nan 0.000 0.432 3 K N 3.352 123.763 120.400 0.020 0.000 2.389 3 K HA 0.368 4.689 4.320 0.002 0.000 0.261 3 K C -0.566 176.056 176.600 0.037 0.000 1.014 3 K CA -0.442 55.860 56.287 0.024 0.000 0.920 3 K CB 0.449 32.963 32.500 0.023 0.000 1.149 3 K HN 0.541 nan 8.250 nan 0.000 0.444 4 I N 3.721 124.310 120.570 0.031 0.000 2.416 4 I HA 0.107 4.278 4.170 0.002 0.000 0.288 4 I C 0.131 176.278 176.117 0.050 0.000 1.051 4 I CA 0.001 61.322 61.300 0.035 0.000 1.375 4 I CB 1.008 39.016 38.000 0.013 0.000 1.407 4 I HN 0.465 nan 8.210 nan 0.000 0.516 5 E N 5.655 125.909 120.200 0.089 0.000 2.165 5 E HA 0.607 4.958 4.350 0.002 0.000 0.266 5 E C -0.944 175.718 176.600 0.104 0.000 0.889 5 E CA -0.752 55.719 56.400 0.120 0.000 0.756 5 E CB 2.079 31.897 29.700 0.198 0.000 1.131 5 E HN 0.677 nan 8.360 nan 0.000 0.411 6 A N 4.909 127.761 122.820 0.054 0.000 2.291 6 A HA 0.404 4.725 4.320 0.002 0.000 0.311 6 A C -0.427 177.177 177.584 0.033 0.000 1.224 6 A CA -0.688 51.353 52.037 0.007 0.000 0.821 6 A CB 0.398 19.384 19.000 -0.024 0.000 1.172 6 A HN 0.497 nan 8.150 nan 0.000 0.494 7 I N 4.931 125.529 120.570 0.047 0.000 2.308 7 I HA 0.272 4.443 4.170 0.002 0.000 0.293 7 I C 0.100 176.226 176.117 0.014 0.000 1.078 7 I CA 0.158 61.498 61.300 0.066 0.000 1.292 7 I CB -0.417 37.665 38.000 0.137 0.000 1.423 7 I HN 0.639 nan 8.210 nan 0.000 0.493 8 I N 3.431 124.001 120.570 0.001 0.000 2.846 8 I HA 0.590 4.761 4.170 0.002 0.000 0.307 8 I C 0.261 176.358 176.117 -0.034 0.000 1.053 8 I CA -1.252 60.025 61.300 -0.037 0.000 1.050 8 I CB 1.577 39.532 38.000 -0.074 0.000 1.239 8 I HN 0.295 nan 8.210 nan 0.000 0.439 9 R N 3.501 123.957 120.500 -0.073 0.000 2.504 9 R HA 0.075 4.416 4.340 0.002 0.000 0.291 9 R C -1.643 174.596 176.300 -0.101 0.000 0.974 9 R CA -0.823 55.240 56.100 -0.061 0.000 1.077 9 R CB 0.140 30.357 30.300 -0.138 0.000 0.926 9 R HN 0.510 nan 8.270 nan 0.000 0.407 10 P HA -0.263 nan 4.420 nan 0.000 0.219 10 P C 0.920 178.248 177.300 0.047 0.000 1.158 10 P CA 1.607 64.745 63.100 0.063 0.000 0.895 10 P CB -0.075 31.709 31.700 0.140 0.000 0.792 11 F N -0.772 119.196 119.950 0.030 0.000 2.293 11 F HA 0.014 4.542 4.527 0.001 0.000 0.300 11 F C 1.631 177.441 175.800 0.017 0.000 1.086 11 F CA 1.107 59.118 58.000 0.018 0.000 1.375 11 F CB -1.065 37.941 39.000 0.010 0.000 1.045 11 F HN -0.283 nan 8.300 nan 0.000 0.516 12 K N 1.454 121.383 120.400 -0.786 0.000 2.283 12 K HA -0.076 4.245 4.320 0.002 0.000 0.202 12 K C 2.197 178.668 176.600 -0.215 0.000 1.048 12 K CA 0.998 56.922 56.287 -0.607 0.000 0.948 12 K CB -0.829 31.275 32.500 -0.660 0.000 0.742 12 K HN 0.499 nan 8.250 nan 0.000 0.458 13 L N 1.540 122.680 121.223 -0.137 0.000 2.082 13 L HA -0.345 3.996 4.340 0.002 0.000 0.223 13 L C 1.760 178.610 176.870 -0.034 0.000 1.086 13 L CA 2.023 56.826 54.840 -0.062 0.000 0.793 13 L CB -0.282 41.762 42.059 -0.025 0.000 0.896 13 L HN 0.129 nan 8.230 nan 0.000 0.441 14 D N -0.593 119.800 120.400 -0.012 0.000 2.097 14 D HA -0.236 4.405 4.640 0.002 0.000 0.195 14 D C 2.109 178.408 176.300 -0.001 0.000 0.989 14 D CA 1.494 55.498 54.000 0.006 0.000 0.827 14 D CB 0.007 40.824 40.800 0.030 0.000 0.966 14 D HN 0.470 nan 8.370 nan 0.000 0.456 15 E N -0.370 119.825 120.200 -0.008 0.000 2.110 15 E HA -0.145 4.206 4.350 0.002 0.000 0.193 15 E C 2.011 178.597 176.600 -0.023 0.000 0.988 15 E CA 0.813 57.208 56.400 -0.009 0.000 0.804 15 E CB 0.218 29.913 29.700 -0.009 0.000 0.745 15 E HN 0.082 nan 8.360 nan 0.000 0.458 16 V N 1.217 121.105 119.914 -0.042 0.000 2.270 16 V HA -0.236 3.885 4.120 0.002 0.000 0.245 16 V C 2.458 178.539 176.094 -0.023 0.000 1.043 16 V CA 1.951 64.228 62.300 -0.039 0.000 1.014 16 V CB -0.591 31.200 31.823 -0.053 0.000 0.645 16 V HN 0.244 nan 8.190 nan 0.000 0.447 17 K N 0.111 120.500 120.400 -0.019 0.000 2.001 17 K HA -0.233 4.088 4.320 0.002 0.000 0.214 17 K C 2.208 178.805 176.600 -0.006 0.000 1.050 17 K CA 2.215 58.496 56.287 -0.010 0.000 0.934 17 K CB -0.399 32.097 32.500 -0.005 0.000 0.718 17 K HN 0.363 nan 8.250 nan 0.000 0.443 18 I N 0.838 121.406 120.570 -0.003 0.000 2.074 18 I HA -0.398 3.773 4.170 0.002 0.000 0.238 18 I C 2.428 178.543 176.117 -0.002 0.000 1.037 18 I CA 1.765 63.065 61.300 -0.000 0.000 1.301 18 I CB -0.399 37.603 38.000 0.004 0.000 1.016 18 I HN 0.385 nan 8.210 nan 0.000 0.400 19 A N -0.086 122.731 122.820 -0.006 0.000 1.948 19 A HA -0.221 4.100 4.320 0.002 0.000 0.220 19 A C 2.065 179.645 177.584 -0.007 0.000 1.177 19 A CA 1.693 53.726 52.037 -0.007 0.000 0.636 19 A CB -0.675 18.319 19.000 -0.011 0.000 0.815 19 A HN 0.381 nan 8.150 nan 0.000 0.449 20 L N -0.782 120.436 121.223 -0.008 0.000 2.072 20 L HA -0.063 4.278 4.340 0.002 0.000 0.205 20 L C 2.561 179.429 176.870 -0.004 0.000 1.079 20 L CA 1.242 56.078 54.840 -0.007 0.000 0.752 20 L CB -0.666 41.388 42.059 -0.008 0.000 0.906 20 L HN 0.200 nan 8.230 nan 0.000 0.436 21 V N 0.024 119.937 119.914 -0.003 0.000 2.407 21 V HA -0.252 3.869 4.120 0.002 0.000 0.248 21 V C 2.257 178.351 176.094 -0.001 0.000 1.055 21 V CA 1.525 63.825 62.300 -0.001 0.000 1.049 21 V CB -0.724 31.099 31.823 0.000 0.000 0.662 21 V HN 0.485 nan 8.190 nan 0.000 0.455 22 N N 1.034 119.733 118.700 -0.001 0.000 2.120 22 N HA -0.100 4.641 4.740 0.002 0.000 0.188 22 N C 1.775 177.284 175.510 -0.001 0.000 1.024 22 N CA 1.659 54.709 53.050 -0.001 0.000 0.852 22 N CB -0.459 38.027 38.487 -0.000 0.000 1.003 22 N HN 0.506 nan 8.380 nan 0.000 0.424 23 A N 0.234 123.053 122.820 -0.003 0.000 2.239 23 A HA 0.316 4.637 4.320 0.002 0.000 0.209 23 A C 1.131 178.714 177.584 -0.002 0.000 1.171 23 A CA 0.802 52.837 52.037 -0.003 0.000 0.768 23 A CB -0.568 18.429 19.000 -0.005 0.000 0.790 23 A HN 0.349 nan 8.150 nan 0.000 0.478 24 G N -0.351 108.448 108.800 -0.002 0.000 2.470 24 G HA2 -0.128 3.833 3.960 0.002 0.000 0.286 24 G HA3 -0.128 3.833 3.960 0.002 0.000 0.286 24 G C -0.424 174.475 174.900 -0.001 0.000 1.115 24 G CA 0.037 45.136 45.100 -0.001 0.000 1.122 24 G HN 0.281 nan 8.290 nan 0.000 0.522 25 I N 0.324 120.893 120.570 -0.001 0.000 2.441 25 I HA 0.396 4.567 4.170 0.002 0.000 0.295 25 I C 1.201 177.318 176.117 -0.000 0.000 0.994 25 I CA -0.683 60.617 61.300 -0.001 0.000 1.144 25 I CB 1.316 39.315 38.000 -0.002 0.000 1.314 25 I HN 0.091 nan 8.210 nan 0.000 0.445 26 V N 5.467 125.382 119.914 0.000 0.000 2.581 26 V HA 0.377 4.498 4.120 0.002 0.000 0.240 26 V C 0.848 176.943 176.094 0.001 0.000 1.054 26 V CA 0.858 63.159 62.300 0.001 0.000 1.076 26 V CB 1.031 32.854 31.823 0.001 0.000 0.748 26 V HN 0.792 nan 8.190 nan 0.000 0.474 27 G N 0.204 109.005 108.800 0.001 0.000 2.415 27 G HA2 0.667 4.628 3.960 0.002 0.000 0.327 27 G HA3 0.667 4.628 3.960 0.002 0.000 0.327 27 G C -1.048 173.853 174.900 0.002 0.000 1.182 27 G CA -0.426 44.675 45.100 0.002 0.000 0.924 27 G HN 0.206 nan 8.290 nan 0.000 0.470 28 M N 1.738 121.339 119.600 0.003 0.000 2.426 28 M HA 0.500 4.981 4.480 0.002 0.000 0.289 28 M C -1.194 175.108 176.300 0.004 0.000 1.168 28 M CA -0.587 54.714 55.300 0.003 0.000 0.933 28 M CB 2.588 35.189 32.600 0.002 0.000 1.750 28 M HN 0.764 nan 8.290 nan 0.000 0.494 29 T N 1.748 116.305 114.554 0.005 0.000 2.916 29 T HA 0.773 5.124 4.350 0.002 0.000 0.298 29 T C -1.054 173.651 174.700 0.007 0.000 1.031 29 T CA -0.625 61.478 62.100 0.005 0.000 0.993 29 T CB 1.471 70.342 68.868 0.005 0.000 1.045 29 T HN 0.755 nan 8.240 nan 0.000 0.454 30 V N 1.030 120.948 119.914 0.007 0.000 2.628 30 V HA 0.986 5.107 4.120 0.002 0.000 0.306 30 V C -0.168 175.932 176.094 0.009 0.000 1.045 30 V CA -0.753 61.552 62.300 0.008 0.000 0.905 30 V CB 1.306 33.133 31.823 0.008 0.000 0.997 30 V HN 1.309 nan 8.190 nan 0.000 0.436 31 S N 1.771 117.478 115.700 0.011 0.000 2.569 31 S HA 0.648 5.119 4.470 0.002 0.000 0.280 31 S C -0.866 173.742 174.600 0.012 0.000 1.111 31 S CA -0.922 57.283 58.200 0.008 0.000 0.887 31 S CB 1.780 64.983 63.200 0.004 0.000 1.095 31 S HN 0.842 nan 8.310 nan 0.000 0.476 32 E N 0.904 121.110 120.200 0.009 0.000 2.229 32 E HA 0.575 4.926 4.350 0.002 0.000 0.283 32 E C -1.051 175.552 176.600 0.005 0.000 1.030 32 E CA -0.592 55.816 56.400 0.014 0.000 0.836 32 E CB 1.420 31.128 29.700 0.014 0.000 1.068 32 E HN 0.409 nan 8.360 nan 0.000 0.401 33 V N 3.566 123.489 119.914 0.015 0.000 2.925 33 V HA 0.386 4.507 4.120 0.002 0.000 0.311 33 V C -0.328 175.777 176.094 0.019 0.000 1.104 33 V CA -0.883 61.422 62.300 0.008 0.000 0.954 33 V CB 2.294 34.134 31.823 0.028 0.000 1.022 33 V HN 0.617 nan 8.190 nan 0.000 0.427 34 R N 1.181 121.678 120.500 -0.005 0.000 2.474 34 R HA 0.783 5.124 4.340 0.002 0.000 0.295 34 R C 0.050 176.489 176.300 0.232 0.000 0.980 34 R CA -0.208 55.924 56.100 0.053 0.000 0.934 34 R CB 1.966 32.245 30.300 -0.036 0.000 1.101 34 R HN 0.966 nan 8.270 nan 0.000 0.469 35 G N 1.339 110.343 108.800 0.340 0.000 2.727 35 G HA2 0.702 4.662 3.960 0.002 0.000 0.289 35 G HA3 0.702 4.662 3.960 0.002 0.000 0.289 35 G C -1.668 173.464 174.900 0.386 0.000 1.418 35 G CA -0.591 44.770 45.100 0.434 0.000 0.818 35 G HN 0.495 nan 8.290 nan 0.000 0.486 36 F N -1.762 118.187 119.950 -0.002 0.000 2.680 36 F HA 0.662 5.190 4.527 0.001 0.000 0.315 36 F C -0.548 175.220 175.800 -0.053 0.000 1.099 36 F CA -0.972 56.969 58.000 -0.098 0.000 1.033 36 F CB 1.285 40.121 39.000 -0.272 0.000 1.285 36 F HN 0.942 nan 8.300 nan 0.000 0.457 37 G N 3.068 111.768 108.800 -0.167 0.000 3.418 37 G HA2 0.379 4.340 3.960 0.002 0.000 0.325 37 G HA3 0.379 4.340 3.960 0.002 0.000 0.325 37 G C -0.937 173.917 174.900 -0.077 0.000 1.556 37 G CA -1.135 43.825 45.100 -0.232 0.000 1.047 37 G HN 0.999 nan 8.290 nan 0.000 0.500 38 R N 1.130 121.597 120.500 -0.055 0.000 2.936 38 R HA 0.267 4.608 4.340 0.002 0.000 0.361 38 R C 0.854 177.173 176.300 0.031 0.000 0.873 38 R CA 0.594 56.740 56.100 0.077 0.000 1.041 38 R CB 0.018 30.393 30.300 0.124 0.000 0.924 38 R HN 0.544 nan 8.270 nan 0.000 0.401 39 Q N 3.924 123.749 119.800 0.041 0.000 2.641 39 Q HA 0.206 4.547 4.340 0.002 0.000 0.225 39 Q C 0.869 176.885 176.000 0.027 0.000 1.309 39 Q CA 0.403 56.222 55.803 0.026 0.000 0.935 39 Q CB 0.111 28.867 28.738 0.030 0.000 1.557 39 Q HN 0.879 nan 8.270 nan 0.000 0.563 40 K N 0.106 120.518 120.400 0.021 0.000 3.311 40 K HA 0.033 4.354 4.320 0.002 0.000 0.270 40 K C 1.701 178.315 176.600 0.023 0.000 0.927 40 K CA 1.570 57.868 56.287 0.019 0.000 0.706 40 K CB -2.693 29.814 32.500 0.013 0.000 1.418 40 K HN 2.629 nan 8.250 nan 0.000 0.459 41 G N -2.059 106.760 108.800 0.031 0.000 2.234 41 G HA2 -0.256 3.705 3.960 0.002 0.000 0.260 41 G HA3 -0.256 3.705 3.960 0.002 0.000 0.260 41 G C 0.470 175.389 174.900 0.033 0.000 0.987 41 G CA 0.837 45.956 45.100 0.031 0.000 0.625 41 G HN 1.267 nan 8.290 nan 0.000 0.532 42 Q N 1.094 120.915 119.800 0.035 0.000 2.443 42 Q HA 0.597 4.938 4.340 0.002 0.000 0.232 42 Q C 0.936 176.967 176.000 0.051 0.000 1.026 42 Q CA 0.737 56.562 55.803 0.036 0.000 0.924 42 Q CB 0.780 29.538 28.738 0.033 0.000 1.256 42 Q HN 0.612 nan 8.270 nan 0.000 0.519 43 T N -2.312 112.271 114.554 0.049 0.000 2.895 43 T HA 0.545 4.896 4.350 0.002 0.000 0.283 43 T C -0.460 174.292 174.700 0.087 0.000 1.014 43 T CA -0.962 61.177 62.100 0.065 0.000 1.037 43 T CB 1.388 70.278 68.868 0.036 0.000 1.006 43 T HN 0.512 nan 8.240 nan 0.000 0.468 44 E N 1.624 121.904 120.200 0.132 0.000 2.191 44 E HA 0.343 4.694 4.350 0.002 0.000 0.274 44 E C -0.403 176.329 176.600 0.219 0.000 0.948 44 E CA -0.937 55.559 56.400 0.160 0.000 0.802 44 E CB 1.064 30.867 29.700 0.172 0.000 1.137 44 E HN 0.547 nan 8.360 nan 0.000 0.397 45 R N 2.689 123.307 120.500 0.197 0.000 2.457 45 R HA 0.323 4.664 4.340 0.002 0.000 0.284 45 R C -1.110 175.403 176.300 0.355 0.000 1.024 45 R CA -0.572 55.663 56.100 0.225 0.000 1.025 45 R CB 1.067 31.441 30.300 0.123 0.000 1.063 45 R HN 0.535 nan 8.270 nan 0.000 0.493 46 Y N 1.194 121.654 120.300 0.266 0.000 2.313 46 Y HA 0.130 4.681 4.550 0.001 0.000 0.320 46 Y C -0.656 175.397 175.900 0.254 0.000 1.171 46 Y CA -0.641 57.611 58.100 0.254 0.000 1.093 46 Y CB 0.996 39.594 38.460 0.229 0.000 1.224 46 Y HN 0.694 nan 8.280 nan 0.000 0.421 47 R N 4.563 124.899 120.500 -0.274 0.000 3.251 47 R HA -0.245 4.096 4.340 0.002 0.000 0.249 47 R C 1.051 177.350 176.300 -0.002 0.000 0.949 47 R CA 1.344 57.336 56.100 -0.181 0.000 0.645 47 R CB -1.775 28.378 30.300 -0.243 0.000 1.065 47 R HN 1.610 nan 8.270 nan 0.000 0.452 48 G N -1.306 107.499 108.800 0.008 0.000 2.267 48 G HA2 -0.369 3.592 3.960 0.002 0.000 0.257 48 G HA3 -0.369 3.592 3.960 0.002 0.000 0.257 48 G C 0.135 175.033 174.900 -0.003 0.000 0.998 48 G CA 0.478 45.581 45.100 0.005 0.000 0.620 48 G HN 0.498 nan 8.290 nan 0.000 0.529 49 S N 0.736 116.443 115.700 0.012 0.000 2.565 49 S HA 0.567 5.038 4.470 0.002 0.000 0.290 49 S C -0.180 174.233 174.600 -0.312 0.000 1.150 49 S CA -0.656 57.435 58.200 -0.183 0.000 1.058 49 S CB 1.912 64.932 63.200 -0.301 0.000 1.032 49 S HN 0.416 nan 8.310 nan 0.000 0.510 50 E N 1.239 121.220 120.200 -0.365 0.000 2.259 50 E HA 0.308 4.659 4.350 0.002 0.000 0.281 50 E C -1.366 174.960 176.600 -0.456 0.000 1.027 50 E CA -0.054 56.190 56.400 -0.261 0.000 0.838 50 E CB 0.729 30.350 29.700 -0.132 0.000 1.066 50 E HN 0.527 nan 8.360 nan 0.000 0.401 51 Y N 0.172 120.492 120.300 0.034 0.000 2.499 51 Y HA 0.149 4.700 4.550 0.001 0.000 0.347 51 Y C 1.297 177.191 175.900 -0.011 0.000 0.987 51 Y CA -0.590 57.510 58.100 0.000 0.000 1.044 51 Y CB 2.056 40.510 38.460 -0.010 0.000 1.245 51 Y HN 0.590 nan 8.280 nan 0.000 0.461 52 T N -2.542 112.081 114.554 0.115 0.000 3.082 52 T HA 0.010 4.361 4.350 0.002 0.000 0.235 52 T C 1.006 175.700 174.700 -0.009 0.000 0.991 52 T CA 0.942 63.071 62.100 0.049 0.000 1.220 52 T CB -0.354 68.524 68.868 0.015 0.000 0.909 52 T HN 0.446 nan 8.240 nan 0.000 0.424 53 V N 1.617 121.437 119.914 -0.158 0.000 3.604 53 V HA 0.276 4.397 4.120 0.002 0.000 0.277 53 V C 0.152 175.665 176.094 -0.967 0.000 1.399 53 V CA -0.265 61.743 62.300 -0.485 0.000 1.034 53 V CB 0.217 31.855 31.823 -0.307 0.000 0.824 53 V HN 0.616 nan 8.190 nan 0.000 0.439 54 E N 0.247 120.131 120.200 -0.527 0.000 2.392 54 E HA 0.098 4.449 4.350 0.002 0.000 0.259 54 E C -0.875 175.378 176.600 -0.579 0.000 1.108 54 E CA -0.495 55.611 56.400 -0.490 0.000 0.916 54 E CB 0.546 30.121 29.700 -0.208 0.000 0.989 54 E HN 0.310 nan 8.360 nan 0.000 0.432 55 F N 0.608 120.350 119.950 -0.348 0.000 2.443 55 F HA 0.203 4.731 4.527 0.002 0.000 0.353 55 F C 0.486 176.078 175.800 -0.346 0.000 1.101 55 F CA -0.187 57.679 58.000 -0.224 0.000 1.226 55 F CB 0.495 39.415 39.000 -0.133 0.000 1.140 55 F HN 0.118 nan 8.300 nan 0.000 0.557 56 L N 2.135 123.280 121.223 -0.130 0.000 2.341 56 L HA 0.424 4.765 4.340 0.002 0.000 0.267 56 L C -0.474 176.255 176.870 -0.235 0.000 1.009 56 L CA -1.469 53.096 54.840 -0.459 0.000 0.819 56 L CB 1.641 43.399 42.059 -0.503 0.000 1.323 56 L HN 0.396 nan 8.230 nan 0.000 0.425 57 Q N 2.301 121.910 119.800 -0.317 0.000 2.289 57 Q HA 0.227 4.568 4.340 0.002 0.000 0.273 57 Q C -0.971 175.099 176.000 0.116 0.000 1.029 57 Q CA 0.715 56.522 55.803 0.007 0.000 0.896 57 Q CB 0.586 29.418 28.738 0.157 0.000 1.182 57 Q HN 0.333 nan 8.270 nan 0.000 0.385 58 K N 2.869 123.322 120.400 0.088 0.000 2.137 58 K HA 0.575 4.896 4.320 0.002 0.000 0.251 58 K C -1.082 175.556 176.600 0.064 0.000 1.048 58 K CA -0.980 55.360 56.287 0.089 0.000 0.873 58 K CB 1.092 33.644 32.500 0.086 0.000 1.442 58 K HN 0.471 nan 8.250 nan 0.000 0.467 59 L N 1.636 122.888 121.223 0.048 0.000 2.482 59 L HA 0.326 4.667 4.340 0.002 0.000 0.269 59 L C -0.833 176.057 176.870 0.033 0.000 0.967 59 L CA -0.678 54.182 54.840 0.033 0.000 0.851 59 L CB 2.122 44.192 42.059 0.018 0.000 1.242 59 L HN 0.502 nan 8.230 nan 0.000 0.404 60 K N 3.741 124.164 120.400 0.037 0.000 2.297 60 K HA 0.500 4.821 4.320 0.002 0.000 0.286 60 K C -1.194 175.423 176.600 0.030 0.000 1.053 60 K CA -0.306 56.008 56.287 0.044 0.000 0.940 60 K CB 0.947 33.474 32.500 0.044 0.000 1.019 60 K HN 0.367 nan 8.250 nan 0.000 0.475 61 L N 4.147 125.388 121.223 0.030 0.000 2.372 61 L HA 0.396 4.737 4.340 0.002 0.000 0.274 61 L C -1.429 175.455 176.870 0.023 0.000 0.988 61 L CA -0.054 54.797 54.840 0.017 0.000 0.833 61 L CB 1.585 43.646 42.059 0.003 0.000 1.236 61 L HN 0.781 nan 8.230 nan 0.000 0.410 62 E N 6.556 126.767 120.200 0.019 0.000 2.145 62 E HA 0.568 4.919 4.350 0.002 0.000 0.270 62 E C -1.013 175.595 176.600 0.013 0.000 0.906 62 E CA -0.480 55.933 56.400 0.021 0.000 0.761 62 E CB 2.025 31.736 29.700 0.019 0.000 1.116 62 E HN 0.656 nan 8.360 nan 0.000 0.408 63 I N -0.981 119.597 120.570 0.014 0.000 2.785 63 I HA 0.622 4.793 4.170 0.002 0.000 0.302 63 I C -0.672 175.451 176.117 0.010 0.000 1.069 63 I CA -1.328 59.977 61.300 0.009 0.000 1.045 63 I CB 1.857 39.860 38.000 0.005 0.000 1.236 63 I HN 0.068 nan 8.210 nan 0.000 0.429 64 V N 5.185 125.104 119.914 0.008 0.000 2.417 64 V HA 0.562 4.683 4.120 0.002 0.000 0.291 64 V C -0.164 175.933 176.094 0.005 0.000 1.024 64 V CA -0.578 61.726 62.300 0.007 0.000 0.861 64 V CB 1.823 33.650 31.823 0.006 0.000 0.985 64 V HN 0.584 nan 8.190 nan 0.000 0.436 65 V N 3.586 123.504 119.914 0.005 0.000 2.789 65 V HA 0.452 4.573 4.120 0.002 0.000 0.311 65 V C -0.198 175.898 176.094 0.003 0.000 1.073 65 V CA -0.829 61.473 62.300 0.003 0.000 0.921 65 V CB 2.456 34.280 31.823 0.002 0.000 1.009 65 V HN 0.834 nan 8.190 nan 0.000 0.426 66 E N 2.390 122.591 120.200 0.002 0.000 2.414 66 E HA 0.008 4.359 4.350 0.002 0.000 0.263 66 E C 0.505 177.106 176.600 0.002 0.000 1.000 66 E CA 0.216 56.617 56.400 0.002 0.000 0.914 66 E CB 0.846 30.547 29.700 0.001 0.000 0.948 66 E HN 0.682 nan 8.360 nan 0.000 0.444 67 D N 2.654 123.055 120.400 0.002 0.000 2.170 67 D HA -0.247 4.394 4.640 0.002 0.000 0.193 67 D C 1.553 177.853 176.300 0.001 0.000 1.004 67 D CA 2.134 56.136 54.000 0.002 0.000 0.860 67 D CB 0.034 40.836 40.800 0.002 0.000 0.931 67 D HN 0.567 nan 8.370 nan 0.000 0.448 68 A N -0.016 122.804 122.820 0.000 0.000 2.014 68 A HA -0.049 4.272 4.320 0.002 0.000 0.218 68 A C 2.295 179.878 177.584 -0.002 0.000 1.163 68 A CA 2.000 54.036 52.037 -0.001 0.000 0.652 68 A CB -1.041 17.958 19.000 -0.001 0.000 0.808 68 A HN 0.318 nan 8.150 nan 0.000 0.449 69 Q N -0.656 119.143 119.800 -0.001 0.000 2.311 69 Q HA 0.163 4.504 4.340 0.002 0.000 0.203 69 Q C 2.058 178.055 176.000 -0.004 0.000 0.954 69 Q CA 1.203 57.004 55.803 -0.002 0.000 0.885 69 Q CB -1.322 27.415 28.738 -0.002 0.000 0.963 69 Q HN 0.485 nan 8.270 nan 0.000 0.471 70 V N 1.985 121.897 119.914 -0.003 0.000 2.233 70 V HA -0.407 3.713 4.120 0.002 0.000 0.252 70 V C 2.087 178.176 176.094 -0.008 0.000 1.063 70 V CA 2.543 64.841 62.300 -0.004 0.000 1.032 70 V CB -0.724 31.098 31.823 -0.001 0.000 0.645 70 V HN 0.645 nan 8.190 nan 0.000 0.446 71 D N 0.171 120.567 120.400 -0.007 0.000 2.103 71 D HA -0.155 4.486 4.640 0.002 0.000 0.190 71 D C 2.329 178.622 176.300 -0.011 0.000 0.997 71 D CA 2.330 56.324 54.000 -0.010 0.000 0.833 71 D CB -0.525 40.270 40.800 -0.008 0.000 0.961 71 D HN 0.669 nan 8.370 nan 0.000 0.447 72 T N -2.213 112.336 114.554 -0.009 0.000 3.088 72 T HA 0.132 4.483 4.350 0.002 0.000 0.259 72 T C 2.167 176.860 174.700 -0.011 0.000 1.122 72 T CA 0.953 63.047 62.100 -0.010 0.000 1.095 72 T CB -0.534 68.330 68.868 -0.007 0.000 0.930 72 T HN 0.104 nan 8.240 nan 0.000 0.508 73 V N 1.669 121.577 119.914 -0.011 0.000 2.379 73 V HA 0.170 4.291 4.120 0.002 0.000 0.245 73 V C 2.575 178.658 176.094 -0.018 0.000 1.044 73 V CA 1.511 63.804 62.300 -0.012 0.000 1.036 73 V CB -0.729 31.089 31.823 -0.009 0.000 0.664 73 V HN 0.465 nan 8.190 nan 0.000 0.453 74 I N 0.289 120.847 120.570 -0.021 0.000 2.179 74 I HA -0.239 3.932 4.170 0.002 0.000 0.242 74 I C 2.347 178.446 176.117 -0.030 0.000 1.088 74 I CA 1.891 63.173 61.300 -0.030 0.000 1.357 74 I CB -0.489 37.491 38.000 -0.034 0.000 1.051 74 I HN 0.403 nan 8.210 nan 0.000 0.409 75 D N 1.047 121.433 120.400 -0.023 0.000 2.133 75 D HA -0.198 4.443 4.640 0.002 0.000 0.195 75 D C 2.171 178.459 176.300 -0.020 0.000 0.997 75 D CA 1.243 55.230 54.000 -0.020 0.000 0.840 75 D CB -0.227 40.563 40.800 -0.015 0.000 0.947 75 D HN 0.234 nan 8.370 nan 0.000 0.452 76 K N 0.250 120.639 120.400 -0.018 0.000 2.097 76 K HA -0.018 4.303 4.320 0.002 0.000 0.205 76 K C 2.396 178.983 176.600 -0.022 0.000 1.050 76 K CA 0.260 56.537 56.287 -0.017 0.000 0.938 76 K CB -0.213 32.279 32.500 -0.014 0.000 0.718 76 K HN 0.265 nan 8.250 nan 0.000 0.442 77 I N 0.566 121.120 120.570 -0.027 0.000 2.110 77 I HA -0.273 3.898 4.170 0.002 0.000 0.236 77 I C 2.330 178.423 176.117 -0.041 0.000 1.068 77 I CA 0.955 62.233 61.300 -0.036 0.000 1.333 77 I CB -0.476 37.500 38.000 -0.040 0.000 1.054 77 I HN -0.166 nan 8.210 nan 0.000 0.402 78 V N 1.323 121.211 119.914 -0.042 0.000 2.282 78 V HA -0.373 3.748 4.120 0.002 0.000 0.249 78 V C 2.740 178.815 176.094 -0.032 0.000 1.057 78 V CA 2.165 64.439 62.300 -0.042 0.000 1.032 78 V CB -1.269 30.529 31.823 -0.042 0.000 0.645 78 V HN 0.547 nan 8.190 nan 0.000 0.447 79 A N -0.007 122.798 122.820 -0.024 0.000 1.892 79 A HA -0.194 4.127 4.320 0.002 0.000 0.218 79 A C 2.412 179.986 177.584 -0.015 0.000 1.188 79 A CA 2.554 54.581 52.037 -0.016 0.000 0.631 79 A CB -0.891 18.102 19.000 -0.012 0.000 0.822 79 A HN 0.632 nan 8.150 nan 0.000 0.447 80 A N -0.913 121.893 122.820 -0.023 0.000 1.968 80 A HA 0.331 4.652 4.320 0.002 0.000 0.217 80 A C 2.228 179.782 177.584 -0.050 0.000 1.169 80 A CA 1.738 53.759 52.037 -0.027 0.000 0.638 80 A CB -0.605 18.377 19.000 -0.030 0.000 0.812 80 A HN 1.128 nan 8.150 nan 0.000 0.446 81 A N -1.304 121.479 122.820 -0.063 0.000 2.308 81 A HA 0.268 4.589 4.320 0.002 0.000 0.217 81 A C 1.209 178.745 177.584 -0.081 0.000 1.216 81 A CA -0.230 51.747 52.037 -0.101 0.000 0.864 81 A CB -0.127 18.815 19.000 -0.097 0.000 0.902 81 A HN 0.372 nan 8.150 nan 0.000 0.499 82 R N 0.581 121.058 120.500 -0.038 0.000 2.297 82 R HA 0.307 4.648 4.340 0.002 0.000 0.308 82 R C 0.852 177.169 176.300 0.027 0.000 1.029 82 R CA 0.761 56.855 56.100 -0.010 0.000 0.929 82 R CB 0.750 31.046 30.300 -0.007 0.000 1.046 82 R HN 0.292 nan 8.270 nan 0.000 0.461 83 T N -0.152 114.433 114.554 0.051 0.000 2.971 83 T HA 0.184 4.535 4.350 0.002 0.000 0.252 83 T C 1.233 175.969 174.700 0.060 0.000 1.022 83 T CA 0.529 62.682 62.100 0.088 0.000 0.980 83 T CB 0.496 69.454 68.868 0.150 0.000 1.044 83 T HN 0.778 nan 8.240 nan 0.000 0.501 84 G N 1.195 110.020 108.800 0.041 0.000 2.179 84 G HA2 -0.211 3.750 3.960 0.002 0.000 0.260 84 G HA3 -0.211 3.750 3.960 0.002 0.000 0.260 84 G C -0.116 174.806 174.900 0.036 0.000 0.977 84 G CA 0.185 45.303 45.100 0.031 0.000 0.641 84 G HN 0.598 nan 8.290 nan 0.000 0.533 85 E N 0.030 120.261 120.200 0.052 0.000 2.277 85 E HA 0.480 4.831 4.350 0.002 0.000 0.274 85 E C 1.070 177.707 176.600 0.061 0.000 1.022 85 E CA -0.906 55.528 56.400 0.057 0.000 0.853 85 E CB 0.899 30.642 29.700 0.071 0.000 1.086 85 E HN 0.383 nan 8.360 nan 0.000 0.397 86 I N 1.263 121.868 120.570 0.059 0.000 2.919 86 I HA -0.077 4.094 4.170 0.002 0.000 0.299 86 I C 1.291 177.456 176.117 0.080 0.000 1.221 86 I CA 1.353 62.690 61.300 0.061 0.000 1.424 86 I CB -0.403 37.635 38.000 0.063 0.000 1.358 86 I HN 0.760 nan 8.210 nan 0.000 0.551 87 G N 3.894 112.734 108.800 0.067 0.000 2.215 87 G HA2 -0.193 3.768 3.960 0.002 0.000 0.198 87 G HA3 -0.193 3.768 3.960 0.002 0.000 0.198 87 G C 0.300 175.240 174.900 0.067 0.000 1.047 87 G CA -0.142 45.004 45.100 0.077 0.000 0.747 87 G HN 0.660 nan 8.290 nan 0.000 0.495 88 D N 0.194 120.617 120.400 0.039 0.000 2.269 88 D HA 0.398 5.039 4.640 0.002 0.000 0.208 88 D C 1.780 178.075 176.300 -0.008 0.000 0.963 88 D CA 2.518 56.529 54.000 0.017 0.000 0.864 88 D CB 0.139 40.941 40.800 0.003 0.000 0.936 88 D HN 1.712 nan 8.370 nan 0.000 0.505 89 G N -0.597 108.197 108.800 -0.011 0.000 2.384 89 G HA2 -0.078 3.883 3.960 0.002 0.000 0.668 89 G HA3 -0.078 3.883 3.960 0.002 0.000 0.668 89 G C -1.029 173.818 174.900 -0.089 0.000 1.280 89 G CA -0.885 44.199 45.100 -0.027 0.000 0.992 89 G HN 0.063 nan 8.290 nan 0.000 0.512 90 K N -0.712 119.599 120.400 -0.148 0.000 2.426 90 K HA 0.689 5.010 4.320 0.002 0.000 0.251 90 K C -0.552 175.714 176.600 -0.555 0.000 0.941 90 K CA -0.863 55.196 56.287 -0.380 0.000 0.808 90 K CB 2.152 34.352 32.500 -0.499 0.000 1.265 90 K HN 0.464 nan 8.250 nan 0.000 0.432 91 I N 2.717 122.914 120.570 -0.622 0.000 2.412 91 I HA 0.399 4.570 4.170 0.002 0.000 0.296 91 I C -0.906 174.798 176.117 -0.689 0.000 0.987 91 I CA -0.741 60.265 61.300 -0.489 0.000 1.180 91 I CB 0.855 38.719 38.000 -0.227 0.000 1.340 91 I HN 0.364 nan 8.210 nan 0.000 0.455 92 F N 4.819 124.761 119.950 -0.014 0.000 2.507 92 F HA 0.567 5.095 4.527 0.001 0.000 0.325 92 F C -0.275 175.518 175.800 -0.011 0.000 1.116 92 F CA -1.024 56.969 58.000 -0.013 0.000 0.930 92 F CB 1.886 40.878 39.000 -0.013 0.000 1.146 92 F HN -0.018 nan 8.300 nan 0.000 0.447 93 V N 2.368 122.376 119.914 0.157 0.000 2.417 93 V HA 0.694 4.815 4.120 0.002 0.000 0.291 93 V C -0.408 175.732 176.094 0.077 0.000 1.024 93 V CA -0.576 61.775 62.300 0.085 0.000 0.861 93 V CB 1.596 33.444 31.823 0.042 0.000 0.985 93 V HN 0.846 nan 8.190 nan 0.000 0.436 94 S N 5.749 121.482 115.700 0.055 0.000 2.599 94 S HA 0.781 5.252 4.470 0.002 0.000 0.287 94 S C -3.173 171.440 174.600 0.022 0.000 1.105 94 S CA -1.696 56.525 58.200 0.035 0.000 0.899 94 S CB 2.815 66.031 63.200 0.027 0.000 1.100 94 S HN 0.493 nan 8.310 nan 0.000 0.482 95 P HA 0.393 nan 4.420 nan 0.000 0.275 95 P C -1.059 176.245 177.300 0.007 0.000 1.228 95 P CA -0.436 62.670 63.100 0.010 0.000 0.786 95 P CB 0.897 32.601 31.700 0.007 0.000 0.927 96 V N 3.047 122.965 119.914 0.006 0.000 2.531 96 V HA 0.159 4.280 4.120 0.002 0.000 0.301 96 V C 0.624 176.720 176.094 0.003 0.000 1.034 96 V CA -0.258 62.045 62.300 0.004 0.000 0.865 96 V CB 1.695 33.521 31.823 0.005 0.000 0.995 96 V HN 0.430 nan 8.190 nan 0.000 0.424 97 D N 1.854 122.255 120.400 0.002 0.000 2.149 97 D HA 0.061 4.702 4.640 0.002 0.000 0.206 97 D C 0.672 176.972 176.300 0.001 0.000 0.967 97 D CA 1.099 55.099 54.000 0.001 0.000 0.848 97 D CB 0.503 41.303 40.800 -0.000 0.000 0.998 97 D HN 0.593 nan 8.370 nan 0.000 0.474 98 Q N -0.906 118.895 119.800 0.001 0.000 2.377 98 Q HA 0.431 4.772 4.340 0.002 0.000 0.279 98 Q C -1.570 174.430 176.000 0.001 0.000 1.049 98 Q CA -0.409 55.395 55.803 0.000 0.000 0.825 98 Q CB 2.504 31.242 28.738 -0.000 0.000 1.401 98 Q HN -0.141 nan 8.270 nan 0.000 0.404 99 T N 3.633 118.187 114.554 0.001 0.000 2.930 99 T HA 0.467 4.818 4.350 0.002 0.000 0.313 99 T C -0.766 173.935 174.700 0.000 0.000 1.019 99 T CA -0.452 61.648 62.100 0.001 0.000 1.004 99 T CB 0.281 69.149 68.868 0.001 0.000 0.987 99 T HN 0.332 nan 8.240 nan 0.000 0.456 100 I N 2.993 123.563 120.570 0.000 0.000 2.362 100 I HA 0.435 4.606 4.170 0.002 0.000 0.289 100 I C 0.537 176.654 176.117 0.000 0.000 0.994 100 I CA -0.882 60.418 61.300 -0.000 0.000 1.158 100 I CB 1.177 39.177 38.000 -0.000 0.000 1.315 100 I HN 0.377 nan 8.210 nan 0.000 0.451 101 R N 5.093 125.593 120.500 0.000 0.000 2.389 101 R HA 0.355 4.696 4.340 0.002 0.000 0.295 101 R C 0.922 177.222 176.300 -0.000 0.000 1.075 101 R CA -0.262 55.838 56.100 0.000 0.000 1.005 101 R CB 1.629 31.929 30.300 0.000 0.000 0.987 101 R HN 0.614 nan 8.270 nan 0.000 0.452 102 I N 2.788 123.358 120.570 -0.000 0.000 2.333 102 I HA -0.213 3.958 4.170 0.002 0.000 0.246 102 I C 3.049 179.166 176.117 -0.000 0.000 1.106 102 I CA 1.259 62.559 61.300 -0.000 0.000 1.411 102 I CB -0.218 37.782 38.000 -0.000 0.000 1.082 102 I HN 0.687 nan 8.210 nan 0.000 0.420 103 R N 0.878 121.378 120.500 0.000 0.000 2.096 103 R HA -0.164 4.177 4.340 0.002 0.000 0.235 103 R C 2.163 178.463 176.300 0.000 0.000 1.127 103 R CA 2.352 58.453 56.100 0.000 0.000 0.968 103 R CB -2.028 28.272 30.300 0.000 0.000 0.861 103 R HN 0.634 nan 8.270 nan 0.000 0.440 104 T N -5.712 108.842 114.554 0.000 0.000 3.234 104 T HA 0.448 4.799 4.350 0.002 0.000 0.235 104 T C 1.822 176.522 174.700 -0.000 0.000 0.971 104 T CA 1.265 63.365 62.100 0.000 0.000 1.292 104 T CB 0.444 69.312 68.868 0.000 0.000 0.994 104 T HN 1.299 nan 8.240 nan 0.000 0.412 105 G N 0.768 109.568 108.800 -0.000 0.000 2.370 105 G HA2 -0.121 3.840 3.960 0.002 0.000 0.174 105 G HA3 -0.121 3.840 3.960 0.002 0.000 0.174 105 G C -0.151 174.748 174.900 -0.000 0.000 1.002 105 G CA -0.072 45.028 45.100 -0.000 0.000 0.730 105 G HN 0.657 nan 8.290 nan 0.000 0.497 106 E N 1.828 122.028 120.200 0.000 0.000 2.406 106 E HA 0.419 4.770 4.350 0.002 0.000 0.247 106 E C 0.848 177.448 176.600 0.000 0.000 1.160 106 E CA 0.749 57.149 56.400 0.000 0.000 0.950 106 E CB -0.022 29.678 29.700 0.000 0.000 0.993 106 E HN 0.666 nan 8.360 nan 0.000 0.472 107 K N 3.464 123.864 120.400 0.000 0.000 2.090 107 K HA 0.306 4.627 4.320 0.002 0.000 0.250 107 K C -0.359 176.241 176.600 0.000 0.000 1.004 107 K CA -0.432 55.855 56.287 0.000 0.000 0.919 107 K CB 0.502 33.002 32.500 -0.000 0.000 1.045 107 K HN 0.638 nan 8.250 nan 0.000 0.471 108 N N -0.238 118.462 118.700 0.000 0.000 2.725 108 N HA 0.466 5.207 4.740 0.002 0.000 0.248 108 N C -0.747 174.764 175.510 0.001 0.000 1.402 108 N CA -0.186 52.864 53.050 0.001 0.000 0.766 108 N CB 1.669 40.156 38.487 0.001 0.000 1.223 108 N HN 0.901 nan 8.380 nan 0.000 0.515 109 A N 0.000 122.820 122.820 0.000 0.000 2.254 109 A HA 0.000 4.321 4.320 0.002 0.000 0.244 109 A CA 0.000 52.037 52.037 0.000 0.000 0.836 109 A CB 0.000 19.000 19.000 0.000 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486