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 3pyv_1_T DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.666 174.700 -0.056 0.000 1.109 3 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 3 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 4 A N 1.208 123.981 122.820 -0.078 0.000 1.996 4 A HA 0.382 4.702 4.320 0.000 0.000 0.185 4 A C 0.490 177.901 177.584 -0.290 0.000 1.803 4 A CA -0.230 51.678 52.037 -0.216 0.000 1.335 4 A CB -0.080 18.715 19.000 -0.342 0.000 1.486 4 A HN 0.622 nan 8.150 nan 0.000 0.408 5 Y N 1.792 122.063 120.300 -0.048 0.000 2.627 5 Y HA 0.163 4.713 4.550 0.000 0.000 0.339 5 Y C 0.957 176.836 175.900 -0.036 0.000 1.137 5 Y CA 0.306 58.375 58.100 -0.050 0.000 1.361 5 Y CB 0.173 38.596 38.460 -0.062 0.000 1.180 5 Y HN 0.365 nan 8.280 nan 0.000 0.512 6 D N -1.736 118.681 120.400 0.029 0.000 2.514 6 D HA -0.021 4.619 4.640 0.000 0.000 0.249 6 D C 2.067 178.360 176.300 -0.012 0.000 1.036 6 D CA 0.572 54.570 54.000 -0.003 0.000 0.911 6 D CB 0.114 40.885 40.800 -0.048 0.000 1.145 6 D HN 0.177 nan 8.370 nan 0.000 0.495 7 V N 1.816 121.719 119.914 -0.018 0.000 2.343 7 V HA -0.155 3.965 4.120 0.000 0.000 0.247 7 V C 1.061 177.161 176.094 0.010 0.000 1.051 7 V CA 1.076 63.388 62.300 0.020 0.000 1.036 7 V CB -0.189 31.623 31.823 -0.018 0.000 0.654 7 V HN 0.069 nan 8.190 nan 0.000 0.451 8 I N 0.075 120.628 120.570 -0.027 0.000 2.441 8 I HA 0.085 4.255 4.170 0.000 0.000 0.287 8 I C 0.893 177.052 176.117 0.069 0.000 1.049 8 I CA 0.617 61.887 61.300 -0.049 0.000 1.381 8 I CB 1.049 38.993 38.000 -0.094 0.000 1.409 8 I HN 0.003 nan 8.210 nan 0.000 0.523 9 L N 4.967 126.263 121.223 0.121 0.000 2.445 9 L HA 0.592 4.932 4.340 0.000 0.000 0.207 9 L C 0.621 177.632 176.870 0.236 0.000 1.053 9 L CA 0.399 55.350 54.840 0.185 0.000 0.841 9 L CB 0.099 42.300 42.059 0.238 0.000 1.074 9 L HN 0.802 nan 8.230 nan 0.000 0.479 10 A N -0.336 122.678 122.820 0.323 0.000 2.519 10 A HA 0.487 4.807 4.320 0.000 0.000 0.298 10 A C -2.868 174.990 177.584 0.456 0.000 0.963 10 A CA -0.587 51.670 52.037 0.367 0.000 0.624 10 A CB 0.046 19.258 19.000 0.353 0.000 1.356 10 A HN -0.113 nan 8.150 nan 0.000 0.441 11 P HA 0.490 nan 4.420 nan 0.000 0.286 11 P C -0.072 177.301 177.300 0.121 0.000 1.261 11 P CA -0.241 63.025 63.100 0.276 0.000 0.821 11 P CB 1.635 33.462 31.700 0.211 0.000 1.013 12 V N 3.865 123.680 119.914 -0.166 0.000 2.546 12 V HA 0.340 4.460 4.120 0.000 0.000 0.284 12 V C -0.612 175.458 176.094 -0.040 0.000 1.050 12 V CA -0.353 61.791 62.300 -0.261 0.000 0.981 12 V CB -0.155 31.213 31.823 -0.759 0.000 0.990 12 V HN 0.275 nan 8.190 nan 0.000 0.474 13 L N 7.358 128.602 121.223 0.036 0.000 2.295 13 L HA 0.763 5.103 4.340 0.000 0.000 0.281 13 L C -0.272 176.438 176.870 -0.266 0.000 1.018 13 L CA -0.136 54.708 54.840 0.007 0.000 0.841 13 L CB 1.261 43.436 42.059 0.194 0.000 1.218 13 L HN 0.975 nan 8.230 nan 0.000 0.424 14 S N -0.330 114.874 115.700 -0.827 0.000 2.579 14 S HA 0.244 4.714 4.470 0.000 0.000 0.290 14 S C 0.162 174.184 174.600 -0.965 0.000 1.123 14 S CA -0.973 56.844 58.200 -0.638 0.000 0.894 14 S CB 1.763 64.754 63.200 -0.349 0.000 1.095 14 S HN 0.558 nan 8.310 nan 0.000 0.450 15 E N 2.154 122.012 120.200 -0.569 0.000 2.149 15 E HA -0.269 4.082 4.350 0.000 0.000 0.215 15 E C 1.641 178.004 176.600 -0.396 0.000 1.055 15 E CA 2.170 58.354 56.400 -0.360 0.000 0.870 15 E CB -0.148 29.458 29.700 -0.157 0.000 0.764 15 E HN 0.724 nan 8.360 nan 0.000 0.463 16 K N -0.076 120.123 120.400 -0.335 0.000 2.147 16 K HA -0.102 4.218 4.320 0.000 0.000 0.205 16 K C 2.045 178.447 176.600 -0.330 0.000 1.049 16 K CA 1.082 57.212 56.287 -0.263 0.000 0.936 16 K CB -0.098 32.290 32.500 -0.186 0.000 0.722 16 K HN 0.187 nan 8.250 nan 0.000 0.446 17 A N 0.621 123.153 122.820 -0.480 0.000 1.873 17 A HA -0.163 4.157 4.320 0.000 0.000 0.215 17 A C 1.852 179.031 177.584 -0.675 0.000 1.186 17 A CA 1.231 52.989 52.037 -0.465 0.000 0.616 17 A CB -0.798 17.925 19.000 -0.461 0.000 0.823 17 A HN 0.331 nan 8.150 nan 0.000 0.442 18 Y N 0.009 119.767 120.300 -0.902 0.000 2.181 18 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 18 Y C 2.973 178.407 175.900 -0.777 0.000 1.146 18 Y CA 0.086 57.398 58.100 -1.313 0.000 1.164 18 Y CB -1.538 36.507 38.460 -0.691 0.000 0.982 18 Y HN 0.344 nan 8.280 nan 0.000 0.515 19 A N 0.324 122.968 122.820 -0.293 0.000 1.969 19 A HA -0.268 4.052 4.320 0.000 0.000 0.223 19 A C 2.513 179.999 177.584 -0.162 0.000 1.218 19 A CA 2.416 54.343 52.037 -0.184 0.000 0.667 19 A CB -1.400 17.506 19.000 -0.157 0.000 0.826 19 A HN 0.497 nan 8.150 nan 0.000 0.472 20 G N -3.115 105.571 108.800 -0.189 0.000 3.126 20 G HA2 0.314 4.274 3.960 0.000 0.000 0.224 20 G HA3 0.314 4.274 3.960 0.000 0.000 0.224 20 G C 1.131 175.998 174.900 -0.055 0.000 1.142 20 G CA 0.145 45.180 45.100 -0.109 0.000 0.759 20 G HN 0.512 nan 8.290 nan 0.000 0.550 21 F N 1.521 121.289 119.950 -0.304 0.000 2.134 21 F HA -0.113 4.414 4.527 0.000 0.000 0.299 21 F C 3.113 178.745 175.800 -0.279 0.000 1.097 21 F CA 0.504 58.242 58.000 -0.437 0.000 1.264 21 F CB 0.012 38.872 39.000 -0.233 0.000 1.001 21 F HN 0.270 nan 8.300 nan 0.000 0.479 22 A N -0.096 122.752 122.820 0.047 0.000 1.873 22 A HA -0.228 4.092 4.320 0.000 0.000 0.218 22 A C 1.349 178.919 177.584 -0.023 0.000 1.193 22 A CA 1.609 53.650 52.037 0.006 0.000 0.629 22 A CB -0.697 18.296 19.000 -0.011 0.000 0.826 22 A HN 0.314 nan 8.150 nan 0.000 0.447 23 E N -1.169 119.003 120.200 -0.047 0.000 3.638 23 E HA 0.440 4.790 4.350 0.000 0.000 0.289 23 E C 1.081 177.628 176.600 -0.087 0.000 1.464 23 E CA 0.448 56.817 56.400 -0.051 0.000 1.396 23 E CB -0.028 29.642 29.700 -0.050 0.000 1.303 23 E HN 0.142 nan 8.360 nan 0.000 0.785 24 G N 0.594 109.355 108.800 -0.066 0.000 3.474 24 G HA2 0.110 4.070 3.960 0.000 0.000 0.269 24 G HA3 0.110 4.070 3.960 0.000 0.000 0.269 24 G C -0.461 174.373 174.900 -0.109 0.000 1.339 24 G CA -0.022 45.045 45.100 -0.055 0.000 1.258 24 G HN 0.096 nan 8.290 nan 0.000 0.560 25 K N 0.837 121.062 120.400 -0.292 0.000 2.572 25 K HA 0.320 4.640 4.320 0.000 0.000 0.244 25 K C -1.471 174.912 176.600 -0.362 0.000 0.965 25 K CA -0.595 55.561 56.287 -0.217 0.000 0.943 25 K CB 1.293 33.724 32.500 -0.115 0.000 1.154 25 K HN 0.211 nan 8.250 nan 0.000 0.447 26 Y N 0.954 121.166 120.300 -0.146 0.000 2.385 26 Y HA 0.181 4.731 4.550 0.000 0.000 0.341 26 Y C 0.713 176.346 175.900 -0.444 0.000 0.965 26 Y CA -0.638 57.236 58.100 -0.376 0.000 1.180 26 Y CB 1.806 39.870 38.460 -0.660 0.000 1.139 26 Y HN 0.293 nan 8.280 nan 0.000 0.502 27 T N 6.026 120.436 114.554 -0.241 0.000 2.767 27 T HA 0.663 5.013 4.350 0.000 0.000 0.288 27 T C -1.043 173.481 174.700 -0.293 0.000 0.963 27 T CA -0.471 61.514 62.100 -0.191 0.000 1.019 27 T CB -0.196 68.575 68.868 -0.161 0.000 0.923 27 T HN 0.365 nan 8.240 nan 0.000 0.468 28 F N 1.672 121.503 119.950 -0.197 0.000 2.626 28 F HA 0.564 5.091 4.527 0.000 0.000 0.311 28 F C -1.036 174.632 175.800 -0.220 0.000 1.088 28 F CA -3.426 54.416 58.000 -0.263 0.000 0.949 28 F CB 0.063 39.022 39.000 -0.067 0.000 1.322 28 F HN 0.566 nan 8.300 nan 0.000 0.461 29 W N 1.828 123.287 121.300 0.266 0.000 2.505 29 W HA 0.495 5.155 4.660 0.000 0.000 0.332 29 W C -0.231 176.327 176.519 0.065 0.000 1.434 29 W CA -0.353 57.070 57.345 0.129 0.000 1.320 29 W CB 0.351 29.880 29.460 0.116 0.000 1.363 29 W HN 0.237 nan 8.180 nan 0.000 0.565 30 V N 2.375 122.458 119.914 0.282 0.000 3.193 30 V HA 0.185 4.305 4.120 0.000 0.000 0.320 30 V C -0.082 176.108 176.094 0.160 0.000 1.112 30 V CA -1.074 61.303 62.300 0.129 0.000 1.026 30 V CB 1.466 33.321 31.823 0.052 0.000 1.128 30 V HN 0.394 nan 8.190 nan 0.000 0.452 31 H N 2.681 121.771 119.070 0.033 0.000 2.683 31 H HA 0.263 4.819 4.556 0.000 0.000 0.339 31 H C -2.045 173.287 175.328 0.007 0.000 1.081 31 H CA -1.427 54.635 56.048 0.023 0.000 1.432 31 H CB 1.490 31.259 29.762 0.012 0.000 1.462 31 H HN 0.241 nan 8.280 nan 0.000 0.557 32 P HA -0.131 nan 4.420 nan 0.000 0.221 32 P C 0.171 177.227 177.300 -0.408 0.000 1.145 32 P CA 1.649 64.470 63.100 -0.465 0.000 0.795 32 P CB 0.231 31.730 31.700 -0.335 0.000 0.775 33 K N -1.159 118.892 120.400 -0.581 0.000 2.410 33 K HA 0.305 4.625 4.320 0.000 0.000 0.200 33 K C 0.480 177.077 176.600 -0.005 0.000 1.023 33 K CA -0.343 55.862 56.287 -0.137 0.000 1.149 33 K CB 0.344 32.857 32.500 0.022 0.000 0.859 33 K HN 0.041 nan 8.250 nan 0.000 0.514 34 A N 1.424 124.231 122.820 -0.021 0.000 2.366 34 A HA 0.252 4.572 4.320 0.000 0.000 0.272 34 A C 0.315 177.903 177.584 0.006 0.000 1.135 34 A CA -0.327 51.728 52.037 0.030 0.000 0.804 34 A CB 0.298 19.322 19.000 0.040 0.000 1.064 34 A HN 0.115 nan 8.150 nan 0.000 0.499 35 T N 1.679 116.242 114.554 0.016 0.000 2.726 35 T HA 0.152 4.502 4.350 0.000 0.000 0.294 35 T C 1.247 175.952 174.700 0.007 0.000 1.013 35 T CA -0.143 61.965 62.100 0.013 0.000 0.996 35 T CB 0.532 69.409 68.868 0.014 0.000 1.016 35 T HN 0.653 nan 8.240 nan 0.000 0.529 36 K N 0.009 120.415 120.400 0.010 0.000 2.243 36 K HA -0.005 4.315 4.320 0.000 0.000 0.201 36 K C 2.455 179.061 176.600 0.009 0.000 1.051 36 K CA 0.698 56.991 56.287 0.011 0.000 0.970 36 K CB -0.147 32.362 32.500 0.016 0.000 0.755 36 K HN 0.461 nan 8.250 nan 0.000 0.465 37 T N 1.872 116.431 114.554 0.009 0.000 2.833 37 T HA -0.165 4.185 4.350 0.000 0.000 0.269 37 T C 1.682 176.382 174.700 -0.000 0.000 1.054 37 T CA 1.696 63.800 62.100 0.006 0.000 1.135 37 T CB -0.119 68.752 68.868 0.006 0.000 0.869 37 T HN 0.508 nan 8.240 nan 0.000 0.466 38 E N 1.093 121.292 120.200 -0.001 0.000 2.102 38 E HA 0.022 4.372 4.350 0.000 0.000 0.190 38 E C 2.091 178.679 176.600 -0.020 0.000 0.971 38 E CA 0.435 56.829 56.400 -0.010 0.000 0.821 38 E CB -0.385 29.311 29.700 -0.006 0.000 0.777 38 E HN 0.338 nan 8.360 nan 0.000 0.460 39 I N 1.969 122.529 120.570 -0.016 0.000 2.300 39 I HA -0.286 3.884 4.170 0.000 0.000 0.252 39 I C 2.512 178.614 176.117 -0.024 0.000 1.119 39 I CA 1.503 62.784 61.300 -0.033 0.000 1.384 39 I CB -0.991 36.995 38.000 -0.022 0.000 1.062 39 I HN 0.183 nan 8.210 nan 0.000 0.426 40 K N 2.149 122.546 120.400 -0.005 0.000 1.969 40 K HA -0.159 4.161 4.320 0.000 0.000 0.220 40 K C 1.735 178.332 176.600 -0.005 0.000 1.040 40 K CA 1.917 58.207 56.287 0.006 0.000 0.981 40 K CB -0.277 32.229 32.500 0.010 0.000 0.746 40 K HN 0.302 nan 8.250 nan 0.000 0.444 41 N N 0.471 119.162 118.700 -0.014 0.000 2.484 41 N HA -0.234 4.506 4.740 0.000 0.000 0.193 41 N C 1.433 176.910 175.510 -0.055 0.000 1.033 41 N CA 0.524 53.557 53.050 -0.028 0.000 0.906 41 N CB -0.120 38.349 38.487 -0.031 0.000 0.947 41 N HN 0.325 nan 8.380 nan 0.000 0.448 42 A N 0.896 123.681 122.820 -0.059 0.000 1.838 42 A HA -0.034 4.286 4.320 0.000 0.000 0.215 42 A C 2.278 179.828 177.584 -0.056 0.000 1.273 42 A CA 0.814 52.790 52.037 -0.101 0.000 0.602 42 A CB -1.164 17.776 19.000 -0.100 0.000 0.934 42 A HN 0.123 nan 8.150 nan 0.000 0.461 43 V N 0.520 120.441 119.914 0.012 0.000 2.439 43 V HA -0.314 3.806 4.120 0.000 0.000 0.253 43 V C 2.222 178.441 176.094 0.208 0.000 1.074 43 V CA 2.996 65.412 62.300 0.193 0.000 1.076 43 V CB -0.732 31.157 31.823 0.111 0.000 0.664 43 V HN 0.708 nan 8.190 nan 0.000 0.461 44 E N -0.010 120.240 120.200 0.084 0.000 2.033 44 E HA -0.237 4.113 4.350 0.000 0.000 0.199 44 E C 1.787 178.408 176.600 0.036 0.000 1.011 44 E CA 2.016 58.451 56.400 0.059 0.000 0.815 44 E CB -0.340 29.374 29.700 0.023 0.000 0.755 44 E HN 0.782 nan 8.360 nan 0.000 0.451 45 T N -2.368 112.170 114.554 -0.027 0.000 3.500 45 T HA 0.397 4.747 4.350 0.000 0.000 0.244 45 T C 0.330 174.958 174.700 -0.120 0.000 0.962 45 T CA 0.363 62.420 62.100 -0.070 0.000 0.932 45 T CB 0.394 69.193 68.868 -0.115 0.000 1.096 45 T HN 0.178 nan 8.240 nan 0.000 0.617 46 A N -0.089 122.697 122.820 -0.056 0.000 2.533 46 A HA 0.543 4.863 4.320 0.000 0.000 0.180 46 A C 0.721 178.017 177.584 -0.480 0.000 1.566 46 A CA -0.327 51.601 52.037 -0.182 0.000 1.153 46 A CB 0.297 19.184 19.000 -0.189 0.000 1.462 46 A HN 0.510 nan 8.150 nan 0.000 0.523 47 F N 0.286 120.253 119.950 0.029 0.000 2.960 47 F HA 0.300 4.827 4.527 0.000 0.000 0.345 47 F C 0.188 175.978 175.800 -0.018 0.000 1.147 47 F CA -0.316 57.685 58.000 0.002 0.000 1.099 47 F CB 0.469 39.453 39.000 -0.027 0.000 1.219 47 F HN 0.014 nan 8.300 nan 0.000 0.525 48 K N 1.328 121.791 120.400 0.106 0.000 3.451 48 K HA -0.149 4.171 4.320 0.000 0.000 0.273 48 K C -0.272 176.366 176.600 0.064 0.000 0.944 48 K CA 0.685 57.008 56.287 0.060 0.000 0.734 48 K CB -1.505 31.015 32.500 0.033 0.000 1.437 48 K HN 0.294 nan 8.250 nan 0.000 0.454 49 V N -2.848 117.111 119.914 0.075 0.000 3.164 49 V HA 0.613 4.733 4.120 0.000 0.000 0.313 49 V C -0.558 175.561 176.094 0.042 0.000 1.188 49 V CA -1.036 61.293 62.300 0.048 0.000 1.058 49 V CB 2.368 34.209 31.823 0.031 0.000 1.110 49 V HN 0.198 nan 8.190 nan 0.000 0.453 50 K N 1.178 121.599 120.400 0.035 0.000 2.274 50 K HA 0.645 4.965 4.320 0.000 0.000 0.262 50 K C -1.272 175.351 176.600 0.039 0.000 0.961 50 K CA -0.531 55.776 56.287 0.033 0.000 0.833 50 K CB 1.853 34.369 32.500 0.026 0.000 1.102 50 K HN 0.708 nan 8.250 nan 0.000 0.436 51 V N 4.104 124.043 119.914 0.041 0.000 2.465 51 V HA 0.095 4.215 4.120 0.000 0.000 0.279 51 V C 1.191 177.307 176.094 0.037 0.000 1.045 51 V CA -0.516 61.812 62.300 0.047 0.000 0.938 51 V CB 1.236 33.092 31.823 0.054 0.000 0.986 51 V HN 0.627 nan 8.190 nan 0.000 0.467 52 V N 1.241 121.177 119.914 0.037 0.000 3.590 52 V HA 0.338 4.458 4.120 0.000 0.000 0.265 52 V C 0.531 176.641 176.094 0.027 0.000 1.239 52 V CA 0.395 62.712 62.300 0.028 0.000 1.117 52 V CB -0.679 31.160 31.823 0.026 0.000 0.818 52 V HN 0.892 nan 8.190 nan 0.000 0.451 53 K N 0.757 121.178 120.400 0.034 0.000 2.587 53 K HA 0.545 4.865 4.320 0.000 0.000 0.256 53 K C -1.931 174.693 176.600 0.039 0.000 0.974 53 K CA -0.379 55.926 56.287 0.030 0.000 0.855 53 K CB 2.605 35.119 32.500 0.025 0.000 1.292 53 K HN -0.002 nan 8.250 nan 0.000 0.444 54 V N 3.175 123.110 119.914 0.035 0.000 2.513 54 V HA 0.483 4.603 4.120 0.000 0.000 0.299 54 V C -0.305 175.808 176.094 0.031 0.000 1.035 54 V CA -0.812 61.513 62.300 0.040 0.000 0.889 54 V CB 1.670 33.515 31.823 0.036 0.000 0.988 54 V HN 0.788 nan 8.190 nan 0.000 0.440 55 N N 1.502 120.221 118.700 0.032 0.000 2.238 55 N HA 0.764 5.504 4.740 0.000 0.000 0.302 55 N C -0.840 174.683 175.510 0.022 0.000 1.072 55 N CA -0.543 52.520 53.050 0.023 0.000 0.792 55 N CB 2.678 41.174 38.487 0.015 0.000 1.425 55 N HN 0.857 nan 8.380 nan 0.000 0.478 56 T N -0.867 113.699 114.554 0.020 0.000 2.901 56 T HA 0.808 5.158 4.350 0.000 0.000 0.293 56 T C -1.270 173.447 174.700 0.028 0.000 1.084 56 T CA -0.779 61.328 62.100 0.013 0.000 1.008 56 T CB 1.509 70.374 68.868 -0.005 0.000 1.170 56 T HN 0.271 nan 8.240 nan 0.000 0.509 57 L N -1.903 119.334 121.223 0.022 0.000 2.643 57 L HA 0.484 4.825 4.340 0.000 0.000 0.257 57 L C -0.834 176.080 176.870 0.075 0.000 0.922 57 L CA -1.130 53.759 54.840 0.081 0.000 0.909 57 L CB 0.130 42.237 42.059 0.081 0.000 1.424 57 L HN 0.863 nan 8.230 nan 0.000 0.422 58 H N 0.853 119.963 119.070 0.066 0.000 2.615 58 H HA 0.563 5.119 4.556 0.000 0.000 0.363 58 H C -0.673 174.713 175.328 0.096 0.000 1.148 58 H CA -0.301 55.791 56.048 0.074 0.000 1.401 58 H CB 2.460 32.245 29.762 0.037 0.000 1.461 58 H HN 0.474 nan 8.280 nan 0.000 0.588 59 V N 4.546 124.588 119.914 0.213 0.000 2.239 59 V HA 0.097 4.217 4.120 0.000 0.000 0.267 59 V C 0.706 176.854 176.094 0.090 0.000 1.056 59 V CA -0.462 61.933 62.300 0.159 0.000 0.830 59 V CB 0.236 32.171 31.823 0.186 0.000 1.090 59 V HN 0.615 nan 8.190 nan 0.000 0.459 60 R N 2.497 123.048 120.500 0.085 0.000 2.494 60 R HA 0.120 4.460 4.340 0.000 0.000 0.291 60 R C 0.815 177.128 176.300 0.022 0.000 0.953 60 R CA 0.513 56.639 56.100 0.044 0.000 1.098 60 R CB 0.499 30.817 30.300 0.030 0.000 0.911 60 R HN 0.803 nan 8.270 nan 0.000 0.407 61 G N 4.397 113.198 108.800 0.002 0.000 2.370 61 G HA2 0.105 4.065 3.960 0.000 0.000 0.272 61 G HA3 0.105 4.065 3.960 0.000 0.000 0.272 61 G C -0.388 174.507 174.900 -0.009 0.000 1.208 61 G CA -0.709 44.379 45.100 -0.019 0.000 0.856 61 G HN 0.571 nan 8.290 nan 0.000 0.500 62 K N 1.702 122.097 120.400 -0.009 0.000 2.230 62 K HA 0.244 4.564 4.320 0.000 0.000 0.253 62 K C -0.524 176.074 176.600 -0.004 0.000 1.008 62 K CA -0.382 55.904 56.287 -0.002 0.000 0.910 62 K CB 0.567 33.068 32.500 0.001 0.000 0.994 62 K HN 0.125 nan 8.250 nan 0.000 0.495 63 K N 2.233 122.633 120.400 0.001 0.000 2.316 63 K HA 0.243 4.563 4.320 0.000 0.000 0.267 63 K C -0.081 176.522 176.600 0.005 0.000 1.025 63 K CA -0.359 55.930 56.287 0.003 0.000 0.896 63 K CB 1.398 33.901 32.500 0.004 0.000 1.124 63 K HN 0.466 nan 8.250 nan 0.000 0.451 64 K N 2.321 122.725 120.400 0.007 0.000 2.526 64 K HA 0.439 4.759 4.320 0.000 0.000 0.256 64 K C 0.105 176.716 176.600 0.018 0.000 1.035 64 K CA -0.465 55.828 56.287 0.010 0.000 1.011 64 K CB 0.991 33.495 32.500 0.008 0.000 1.343 64 K HN 0.741 nan 8.250 nan 0.000 0.510 65 R N -0.066 120.448 120.500 0.024 0.000 2.764 65 R HA 0.507 4.847 4.340 0.000 0.000 0.276 65 R C -1.833 174.495 176.300 0.046 0.000 1.021 65 R CA -0.869 55.253 56.100 0.037 0.000 0.870 65 R CB 0.417 30.733 30.300 0.027 0.000 1.293 65 R HN 0.604 nan 8.270 nan 0.000 0.469 66 L N -0.062 121.203 121.223 0.070 0.000 2.735 66 L HA 0.464 4.804 4.340 0.000 0.000 0.258 66 L C 0.264 177.211 176.870 0.129 0.000 0.920 66 L CA 0.650 55.541 54.840 0.084 0.000 0.958 66 L CB 1.788 43.897 42.059 0.084 0.000 1.499 66 L HN 1.175 nan 8.230 nan 0.000 0.441 67 G N 3.717 112.569 108.800 0.088 0.000 2.581 67 G HA2 -0.402 3.558 3.960 0.000 0.000 0.289 67 G HA3 -0.402 3.558 3.960 0.000 0.000 0.289 67 G C 0.558 175.420 174.900 -0.064 0.000 1.303 67 G CA 0.933 46.063 45.100 0.051 0.000 0.931 67 G HN 1.232 nan 8.290 nan 0.000 0.555 68 R N -1.321 119.017 120.500 -0.271 0.000 2.159 68 R HA 0.013 4.353 4.340 0.000 0.000 0.237 68 R C 1.093 177.205 176.300 -0.312 0.000 1.131 68 R CA 1.707 57.595 56.100 -0.354 0.000 0.982 68 R CB -0.536 29.489 30.300 -0.459 0.000 0.868 68 R HN 0.514 nan 8.270 nan 0.000 0.453 69 Y N 1.284 121.583 120.300 -0.001 0.000 2.650 69 Y HA 0.142 4.692 4.550 0.000 0.000 0.342 69 Y C 0.084 175.983 175.900 -0.002 0.000 1.110 69 Y CA -0.587 57.512 58.100 -0.002 0.000 1.438 69 Y CB 0.325 38.785 38.460 -0.002 0.000 1.181 69 Y HN 0.009 nan 8.280 nan 0.000 0.526 70 L N 4.204 125.489 121.223 0.103 0.000 2.257 70 L HA 0.535 4.875 4.340 0.000 0.000 0.290 70 L C 0.746 177.648 176.870 0.054 0.000 1.044 70 L CA 0.127 55.000 54.840 0.055 0.000 0.810 70 L CB 0.521 42.592 42.059 0.021 0.000 1.193 70 L HN 0.813 nan 8.230 nan 0.000 0.425 71 G N 3.284 112.111 108.800 0.044 0.000 2.583 71 G HA2 0.612 4.572 3.960 0.000 0.000 0.280 71 G HA3 0.612 4.572 3.960 0.000 0.000 0.280 71 G C -1.098 173.813 174.900 0.018 0.000 1.376 71 G CA -0.482 44.638 45.100 0.033 0.000 1.043 71 G HN 0.536 nan 8.290 nan 0.000 0.538 72 K N 0.060 120.466 120.400 0.010 0.000 2.530 72 K HA 0.102 4.422 4.320 0.000 0.000 0.338 72 K C -0.685 175.912 176.600 -0.005 0.000 1.340 72 K CA -0.510 55.779 56.287 0.003 0.000 1.096 72 K CB 1.393 33.896 32.500 0.005 0.000 1.398 72 K HN 0.418 nan 8.250 nan 0.000 0.503 73 R N 2.641 123.133 120.500 -0.012 0.000 2.643 73 R HA 0.170 4.510 4.340 0.000 0.000 0.270 73 R C -1.982 174.298 176.300 -0.033 0.000 1.061 73 R CA -1.274 54.810 56.100 -0.026 0.000 1.107 73 R CB 0.151 30.430 30.300 -0.035 0.000 0.999 73 R HN 0.292 nan 8.270 nan 0.000 0.460 74 P HA 0.002 nan 4.420 nan 0.000 0.272 74 P C -0.914 176.352 177.300 -0.056 0.000 1.230 74 P CA -0.118 62.957 63.100 -0.042 0.000 0.788 74 P CB 0.667 32.339 31.700 -0.047 0.000 0.949 75 D N 1.579 121.959 120.400 -0.034 0.000 2.383 75 D HA 0.390 5.030 4.640 0.000 0.000 0.248 75 D C 0.620 176.889 176.300 -0.052 0.000 1.170 75 D CA 0.100 54.087 54.000 -0.021 0.000 0.977 75 D CB 0.961 41.775 40.800 0.024 0.000 1.120 75 D HN 0.343 nan 8.370 nan 0.000 0.481 76 R N -0.309 120.170 120.500 -0.035 0.000 2.810 76 R HA 0.504 4.844 4.340 0.000 0.000 0.266 76 R C -0.646 175.675 176.300 0.035 0.000 1.061 76 R CA -0.863 55.199 56.100 -0.064 0.000 0.943 76 R CB 1.613 31.734 30.300 -0.298 0.000 1.237 76 R HN 0.161 nan 8.270 nan 0.000 0.459 77 K N 1.385 121.860 120.400 0.124 0.000 2.896 77 K HA 0.229 4.549 4.320 0.000 0.000 0.228 77 K C -1.273 175.483 176.600 0.260 0.000 1.151 77 K CA -0.336 55.987 56.287 0.061 0.000 1.035 77 K CB 0.672 33.054 32.500 -0.198 0.000 1.263 77 K HN 0.379 nan 8.250 nan 0.000 0.574 78 K N 1.500 122.119 120.400 0.366 0.000 2.511 78 K HA 0.083 4.403 4.320 0.000 0.000 0.280 78 K C -0.171 176.446 176.600 0.029 0.000 1.008 78 K CA 0.270 56.583 56.287 0.043 0.000 1.050 78 K CB 0.771 33.165 32.500 -0.177 0.000 0.889 78 K HN 0.472 nan 8.250 nan 0.000 0.484 79 A N 3.714 126.561 122.820 0.045 0.000 2.356 79 A HA 0.686 5.006 4.320 0.000 0.000 0.323 79 A C -0.771 176.876 177.584 0.105 0.000 1.119 79 A CA -0.896 51.175 52.037 0.058 0.000 0.790 79 A CB 0.874 19.905 19.000 0.052 0.000 1.273 79 A HN 0.833 nan 8.150 nan 0.000 0.452 80 I N 1.879 122.496 120.570 0.078 0.000 2.478 80 I HA 0.638 4.808 4.170 0.000 0.000 0.287 80 I C -1.383 174.786 176.117 0.087 0.000 1.042 80 I CA -0.868 60.474 61.300 0.070 0.000 1.067 80 I CB 1.663 39.659 38.000 -0.006 0.000 1.233 80 I HN 0.488 nan 8.210 nan 0.000 0.431 81 V N 3.928 123.924 119.914 0.136 0.000 2.483 81 V HA 0.542 4.662 4.120 0.000 0.000 0.295 81 V C -0.325 175.833 176.094 0.108 0.000 1.035 81 V CA -0.587 61.795 62.300 0.137 0.000 0.896 81 V CB 1.318 33.266 31.823 0.209 0.000 0.986 81 V HN 0.838 nan 8.190 nan 0.000 0.447 82 Q N 3.949 123.796 119.800 0.078 0.000 2.431 82 Q HA 0.491 4.832 4.340 0.000 0.000 0.249 82 Q C -0.593 175.451 176.000 0.074 0.000 1.025 82 Q CA -0.554 55.286 55.803 0.061 0.000 0.835 82 Q CB 1.009 29.766 28.738 0.032 0.000 1.207 82 Q HN 1.025 nan 8.270 nan 0.000 0.490 83 V N 1.777 121.756 119.914 0.109 0.000 2.686 83 V HA 0.732 4.852 4.120 0.000 0.000 0.295 83 V C 0.659 176.793 176.094 0.065 0.000 1.055 83 V CA -0.675 61.681 62.300 0.094 0.000 1.050 83 V CB 0.182 32.080 31.823 0.125 0.000 0.984 83 V HN 0.889 nan 8.190 nan 0.000 0.482 84 A N 6.262 129.111 122.820 0.048 0.000 2.642 84 A HA 0.212 4.532 4.320 0.000 0.000 0.228 84 A C -1.420 176.186 177.584 0.037 0.000 1.045 84 A CA -0.010 52.049 52.037 0.036 0.000 0.760 84 A CB -0.967 18.051 19.000 0.030 0.000 0.958 84 A HN 0.959 nan 8.150 nan 0.000 0.505 85 P HA 0.186 nan 4.420 nan 0.000 0.266 85 P C 1.136 178.453 177.300 0.027 0.000 1.195 85 P CA 1.320 64.435 63.100 0.025 0.000 0.768 85 P CB 0.639 32.350 31.700 0.018 0.000 0.838 86 G N 1.836 110.654 108.800 0.029 0.000 2.550 86 G HA2 -0.281 3.679 3.960 0.000 0.000 0.233 86 G HA3 -0.281 3.679 3.960 0.000 0.000 0.233 86 G C 0.406 175.328 174.900 0.037 0.000 1.170 86 G CA 0.055 45.172 45.100 0.028 0.000 0.693 86 G HN 0.631 nan 8.290 nan 0.000 0.512 87 Q N 1.115 120.939 119.800 0.039 0.000 2.616 87 Q HA 0.379 4.719 4.340 0.000 0.000 0.269 87 Q C 0.570 176.606 176.000 0.060 0.000 1.148 87 Q CA 1.436 57.262 55.803 0.038 0.000 1.003 87 Q CB 0.190 28.948 28.738 0.034 0.000 1.322 87 Q HN 0.838 nan 8.270 nan 0.000 0.518 88 K N -1.092 119.325 120.400 0.028 0.000 2.617 88 K HA 0.590 4.910 4.320 0.000 0.000 0.293 88 K C -1.271 175.248 176.600 -0.135 0.000 1.034 88 K CA -0.847 55.461 56.287 0.035 0.000 0.884 88 K CB 0.958 33.504 32.500 0.075 0.000 1.541 88 K HN 0.440 nan 8.250 nan 0.000 0.409 89 I N 1.850 122.242 120.570 -0.297 0.000 2.623 89 I HA 0.142 4.312 4.170 0.000 0.000 0.275 89 I C 0.642 176.638 176.117 -0.202 0.000 1.108 89 I CA -0.516 60.567 61.300 -0.362 0.000 1.120 89 I CB 1.424 38.947 38.000 -0.796 0.000 1.249 89 I HN 0.768 nan 8.210 nan 0.000 0.500 90 E N 3.322 123.475 120.200 -0.077 0.000 2.130 90 E HA -0.259 4.091 4.350 0.000 0.000 0.196 90 E C 2.216 178.796 176.600 -0.033 0.000 0.998 90 E CA 1.628 58.005 56.400 -0.038 0.000 0.806 90 E CB 0.240 29.933 29.700 -0.011 0.000 0.738 90 E HN 0.824 nan 8.360 nan 0.000 0.459 91 A N 0.931 123.748 122.820 -0.005 0.000 1.958 91 A HA -0.213 4.107 4.320 0.000 0.000 0.221 91 A C 2.114 179.704 177.584 0.011 0.000 1.178 91 A CA 1.345 53.412 52.037 0.050 0.000 0.642 91 A CB -0.495 18.616 19.000 0.185 0.000 0.816 91 A HN 0.197 nan 8.150 nan 0.000 0.453 92 L N -0.966 120.192 121.223 -0.108 0.000 2.298 92 L HA 0.016 4.356 4.340 0.000 0.000 0.209 92 L C 1.015 177.794 176.870 -0.152 0.000 1.084 92 L CA 0.273 55.008 54.840 -0.175 0.000 0.816 92 L CB -0.267 41.541 42.059 -0.419 0.000 0.967 92 L HN 0.381 nan 8.230 nan 0.000 0.460 93 E N 1.487 121.612 120.200 -0.125 0.000 2.651 93 E HA 0.081 4.432 4.350 0.000 0.000 0.236 93 E C 0.536 177.134 176.600 -0.004 0.000 1.422 93 E CA -0.159 56.218 56.400 -0.040 0.000 1.534 93 E CB -0.101 29.594 29.700 -0.008 0.000 1.381 93 E HN 0.330 nan 8.360 nan 0.000 0.435 94 G N 0.000 108.797 108.800 -0.004 0.000 5.446 94 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 94 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925